# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Manuel Alcarazo '
; Max-Planck-Institut f\"ur Kohlenforschung
Kaiser-Wilhelm-Platz 1
45470 M\"ulheim an der Ruhr
Germany
;
'Agnes Kozma'
; Max-Planck-Institut f\"ur Kohlenforschung
Kaiser-Wilhelm-Platz 1
45470 M\"ulheim an der Ruhr
Germany
;
'Jekaterina Petuskova'
; Max-Planck-Institut f\"ur Kohlenforschung
Kaiser-Wilhelm-Platz 1
45470 M\"ulheim an der Ruhr
Germany
;
C.Lehmann ''

_publ_section_title              
;
? Title
;
_publ_contact_author_address     ?
_publ_contact_author_email       alcarazo@mpi-muelheim.mpg.de
_publ_contact_author_phone       ?
_publ_contact_author_name        'Manuel Alcarazo'

data_7400sadabs
_database_code_depnum_ccdc_archive 'CCDC 895891'
_audit_block_code                AVM-AB-988-01
_audit_creation_date             2011-05-30
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_compound_source        dichloromethane,ether
_chemical_formula_moiety         'C30 H56 N4 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H56 F6 N4 O7 S2'
_chemical_formula_weight         786.93

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-p 2ybc'
_symmetry_Int_Tables_number      14

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   13.6299(11)
_cell_length_b                   15.6457(13)
_cell_length_c                   18.9753(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.772(2)
_cell_angle_gamma                90.00
_cell_volume                     3961.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9646

_cell_measurement_temperature    100
_cell_measurement_theta_max      35.6225
_cell_measurement_theta_min      2.4309
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.97983
_exptl_absorpt_correction_T_min  0.95145

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0600
1.00 0.00 0.00 0.0500
0.00 -1.00 1.00 0.0600
0.00 1.00 -1.00 0.1100
0.00 1.00 -2.00 0.0800
0.00 1.00 2.00 0.1000
0.00 -1.00 -2.00 0.1600

_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            282313
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         35.69
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_number_gt                15258
_reflns_number_total             18327
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         18327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.1332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1103

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.9305 and 1.0000 (SADABS).

Highest peak ?
Deepest hole ?

;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.266838(15) 0.593983(13) 0.026125(10) 0.01835(4) Uani 1 1 d . . .
S2 S 0.192332(17) 0.421994(13) 0.413709(11) 0.02001(4) Uani 1 1 d . . .
F1 F 0.09837(5) 0.57989(5) 0.07263(4) 0.03667(15) Uani 1 1 d . . .
F2 F 0.09744(6) 0.67957(5) -0.00565(5) 0.04325(18) Uani 1 1 d . . .
F3 F 0.08554(5) 0.54835(5) -0.03915(4) 0.03864(17) Uani 1 1 d . . .
F4 F 0.05515(7) 0.54022(7) 0.41661(6) 0.0616(3) Uani 1 1 d . . .
F5 F -0.00362(6) 0.42621(6) 0.36480(5) 0.0488(2) Uani 1 1 d . . .
F6 F 0.07764(6) 0.51103(6) 0.31061(5) 0.0504(2) Uani 1 1 d . . .
O1 O 0.49247(4) 0.68410(4) 0.22955(3) 0.01547(10) Uani 1 1 d . . .
O2 O 0.28593(6) 0.61449(6) -0.04380(4) 0.03162(15) Uani 1 1 d . . .
O3 O 0.28634(6) 0.50623(5) 0.04727(4) 0.02856(14) Uani 1 1 d . . .
O4 O 0.30076(6) 0.65616(5) 0.08170(4) 0.02842(14) Uani 1 1 d . . .
O5 O 0.20114(7) 0.36074(5) 0.35851(4) 0.03375(17) Uani 1 1 d . . .
O6 O 0.26444(5) 0.49040(5) 0.42296(4) 0.02906(14) Uani 1 1 d . . .
O7 O 0.17262(8) 0.38717(6) 0.47932(5) 0.0399(2) Uani 1 1 d . . .
N1 N 0.70257(5) 0.64319(4) 0.14402(3) 0.01402(10) Uani 1 1 d . . .
N2 N 0.73216(5) 0.77815(4) 0.30896(3) 0.01478(10) Uani 1 1 d . . .
N3 N 0.38039(5) 0.87409(4) 0.12926(4) 0.01571(11) Uani 1 1 d . . .
N4 N 0.24191(4) 0.73690(4) 0.23945(3) 0.01326(10) Uani 1 1 d . . .
C1 C 0.58577(5) 0.70742(5) 0.22124(4) 0.01406(11) Uani 1 1 d . . .
C2 C 0.66526(5) 0.68654(5) 0.19062(4) 0.01287(11) Uani 1 1 d . . .
C3 C 0.67735(5) 0.73885(5) 0.25461(4) 0.01306(11) Uani 1 1 d . . .
C4 C 0.63609(6) 0.57982(5) 0.09857(4) 0.01842(13) Uani 1 1 d . . .
H4 H 0.6750 0.5524 0.0668 0.022 Uiso 1 1 calc R . .
C5 C 0.60341(8) 0.51064(6) 0.14509(6) 0.02730(18) Uani 1 1 d . . .
H5A H 0.6612 0.4878 0.1771 0.041 Uiso 1 1 calc R . .
H5B H 0.5700 0.4658 0.1149 0.041 Uiso 1 1 calc R . .
H5C H 0.5584 0.5346 0.1727 0.041 Uiso 1 1 calc R . .
C6 C 0.54749(7) 0.62448(8) 0.05159(5) 0.02901(19) Uani 1 1 d . . .
H6A H 0.5064 0.6499 0.0815 0.044 Uiso 1 1 calc R . .
H6B H 0.5087 0.5837 0.0198 0.044 Uiso 1 1 calc R . .
H6C H 0.5713 0.6682 0.0238 0.044 Uiso 1 1 calc R . .
C7 C 0.81078(5) 0.64803(5) 0.14147(4) 0.01378(11) Uani 1 1 d . . .
H7 H 0.8401 0.6960 0.1719 0.017 Uiso 1 1 calc R . .
C8 C 0.82392(6) 0.66578(5) 0.06509(4) 0.01800(13) Uani 1 1 d . . .
H8A H 0.7979 0.6186 0.0346 0.027 Uiso 1 1 calc R . .
H8B H 0.8938 0.6729 0.0650 0.027 Uiso 1 1 calc R . .
H8C H 0.7883 0.7170 0.0475 0.027 Uiso 1 1 calc R . .
C9 C 0.86376(6) 0.56665(6) 0.17260(5) 0.02061(14) Uani 1 1 d . . .
H9A H 0.8572 0.5602 0.2217 0.031 Uiso 1 1 calc R . .
H9B H 0.9335 0.5701 0.1706 0.031 Uiso 1 1 calc R . .
H9C H 0.8341 0.5183 0.1451 0.031 Uiso 1 1 calc R . .
C10 C 0.84217(5) 0.78937(5) 0.31648(4) 0.01560(12) Uani 1 1 d . . .
H10 H 0.8592 0.7756 0.2700 0.019 Uiso 1 1 calc R . .
C11 C 0.89790(7) 0.72722(7) 0.37210(6) 0.0300(2) Uani 1 1 d . . .
H11A H 0.8810 0.7385 0.4179 0.045 Uiso 1 1 calc R . .
H11B H 0.9688 0.7342 0.3760 0.045 Uiso 1 1 calc R . .
H11C H 0.8791 0.6697 0.3575 0.045 Uiso 1 1 calc R . .
C12 C 0.87092(7) 0.88173(6) 0.33380(6) 0.02583(17) Uani 1 1 d . . .
H12A H 0.8359 0.9179 0.2961 0.039 Uiso 1 1 calc R . .
H12B H 0.9419 0.8885 0.3378 0.039 Uiso 1 1 calc R . .
H12C H 0.8532 0.8973 0.3785 0.039 Uiso 1 1 calc R . .
C13 C 0.68203(6) 0.80264(6) 0.36896(4) 0.01845(13) Uani 1 1 d . . .
H13 H 0.7326 0.8295 0.4066 0.022 Uiso 1 1 calc R . .
C14 C 0.60066(7) 0.86831(6) 0.34355(5) 0.02620(17) Uani 1 1 d . . .
H14A H 0.6283 0.9156 0.3218 0.039 Uiso 1 1 calc R . .
H14B H 0.5745 0.8883 0.3839 0.039 Uiso 1 1 calc R . .
H14C H 0.5477 0.8427 0.3089 0.039 Uiso 1 1 calc R . .
C15 C 0.64402(8) 0.72308(7) 0.40152(5) 0.02654(17) Uani 1 1 d . . .
H15A H 0.5942 0.6953 0.3658 0.040 Uiso 1 1 calc R . .
H15B H 0.6151 0.7393 0.4416 0.040 Uiso 1 1 calc R . .
H15C H 0.6989 0.6846 0.4176 0.040 Uiso 1 1 calc R . .
C16 C 0.41788(5) 0.74142(4) 0.21088(4) 0.01226(10) Uani 1 1 d . . .
C17 C 0.32124(5) 0.75820(4) 0.21463(4) 0.01176(10) Uani 1 1 d . . .
C18 C 0.37413(5) 0.80982(4) 0.17220(4) 0.01240(11) Uani 1 1 d . . .
C19 C 0.25097(6) 0.66277(5) 0.28936(4) 0.01532(12) Uani 1 1 d . . .
H19 H 0.1864 0.6562 0.3039 0.018 Uiso 1 1 calc R . .
C20 C 0.26973(7) 0.58135(5) 0.25021(5) 0.02051(14) Uani 1 1 d . . .
H20A H 0.2177 0.5742 0.2082 0.031 Uiso 1 1 calc R . .
H20B H 0.2700 0.5332 0.2816 0.031 Uiso 1 1 calc R . .
H20C H 0.3334 0.5853 0.2362 0.031 Uiso 1 1 calc R . .
C21 C 0.32972(7) 0.67928(6) 0.35730(4) 0.02092(14) Uani 1 1 d . . .
H21A H 0.3950 0.6804 0.3456 0.031 Uiso 1 1 calc R . .
H21B H 0.3271 0.6346 0.3916 0.031 Uiso 1 1 calc R . .
H21C H 0.3167 0.7333 0.3776 0.031 Uiso 1 1 calc R . .
C22 C 0.15022(5) 0.78979(5) 0.22700(4) 0.01501(12) Uani 1 1 d . . .
H22 H 0.1574 0.8338 0.1916 0.018 Uiso 1 1 calc R . .
C23 C 0.05868(6) 0.73647(6) 0.19537(6) 0.02671(18) Uani 1 1 d . . .
H23A H 0.0693 0.7083 0.1526 0.040 Uiso 1 1 calc R . .
H23B H 0.0010 0.7729 0.1836 0.040 Uiso 1 1 calc R . .
H23C H 0.0479 0.6945 0.2299 0.040 Uiso 1 1 calc R . .
C24 C 0.13935(7) 0.83491(6) 0.29582(5) 0.02483(16) Uani 1 1 d . . .
H24A H 0.1257 0.7936 0.3299 0.037 Uiso 1 1 calc R . .
H24B H 0.0851 0.8751 0.2854 0.037 Uiso 1 1 calc R . .
H24C H 0.2004 0.8646 0.3157 0.037 Uiso 1 1 calc R . .
C25 C 0.29191(6) 0.92532(5) 0.09465(5) 0.01899(13) Uani 1 1 d . . .
H25 H 0.3139 0.9621 0.0591 0.023 Uiso 1 1 calc R . .
C26 C 0.25706(8) 0.98443(6) 0.14850(6) 0.02683(17) Uani 1 1 d . . .
H26A H 0.2365 0.9509 0.1853 0.040 Uiso 1 1 calc R . .
H26B H 0.2016 1.0182 0.1241 0.040 Uiso 1 1 calc R . .
H26C H 0.3111 1.0214 0.1700 0.040 Uiso 1 1 calc R . .
C27 C 0.21019(7) 0.86776(6) 0.05318(5) 0.02388(16) Uani 1 1 d . . .
H27A H 0.2356 0.8372 0.0169 0.036 Uiso 1 1 calc R . .
H27B H 0.1539 0.9020 0.0308 0.036 Uiso 1 1 calc R . .
H27C H 0.1895 0.8278 0.0857 0.036 Uiso 1 1 calc R . .
C28 C 0.47964(6) 0.89199(6) 0.11135(4) 0.01881(13) Uani 1 1 d . . .
H28 H 0.5283 0.8528 0.1398 0.023 Uiso 1 1 calc R . .
C29 C 0.47860(8) 0.87495(7) 0.03243(5) 0.02702(17) Uani 1 1 d . . .
H29A H 0.4565 0.8175 0.0206 0.041 Uiso 1 1 calc R . .
H29B H 0.5449 0.8823 0.0235 0.041 Uiso 1 1 calc R . .
H29C H 0.4337 0.9143 0.0032 0.041 Uiso 1 1 calc R . .
C30 C 0.51264(8) 0.98239(7) 0.13341(6) 0.02911(19) Uani 1 1 d . . .
H30A H 0.4663 1.0223 0.1063 0.044 Uiso 1 1 calc R . .
H30B H 0.5784 0.9922 0.1241 0.044 Uiso 1 1 calc R . .
H30C H 0.5141 0.9899 0.1838 0.044 Uiso 1 1 calc R . .
C31 C 0.13031(7) 0.60088(6) 0.01271(5) 0.02440(16) Uani 1 1 d . . .
C32 C 0.07474(7) 0.47774(7) 0.37500(6) 0.02806(18) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.02032(8) 0.01867(8) 0.01462(8) -0.00381(6) 0.00019(6) 0.00231(6)
S2 0.02572(10) 0.01635(8) 0.01824(8) 0.00075(6) 0.00516(7) -0.00070(7)
F1 0.0295(3) 0.0489(4) 0.0342(3) -0.0074(3) 0.0127(3) -0.0023(3)
F2 0.0353(4) 0.0326(3) 0.0563(5) 0.0009(3) -0.0039(3) 0.0168(3)
F3 0.0262(3) 0.0492(4) 0.0360(3) -0.0211(3) -0.0043(2) -0.0027(3)
F4 0.0416(4) 0.0631(6) 0.0683(6) -0.0409(5) -0.0169(4) 0.0246(4)
F5 0.0265(3) 0.0536(5) 0.0633(5) -0.0085(4) 0.0018(3) -0.0159(3)
F6 0.0387(4) 0.0618(5) 0.0464(4) 0.0240(4) -0.0017(3) 0.0074(4)
O1 0.0098(2) 0.0157(2) 0.0213(2) 0.00244(18) 0.00395(18) 0.00192(17)
O2 0.0344(4) 0.0412(4) 0.0201(3) 0.0020(3) 0.0074(3) 0.0012(3)
O3 0.0333(4) 0.0207(3) 0.0292(3) -0.0006(2) 0.0006(3) 0.0091(3)
O4 0.0283(3) 0.0278(3) 0.0265(3) -0.0135(3) -0.0005(3) -0.0021(3)
O5 0.0490(5) 0.0230(3) 0.0296(4) -0.0066(3) 0.0089(3) 0.0048(3)
O6 0.0228(3) 0.0286(3) 0.0348(4) -0.0016(3) 0.0036(3) -0.0055(3)
O7 0.0526(5) 0.0411(5) 0.0288(4) 0.0126(3) 0.0145(4) 0.0008(4)
N1 0.0121(2) 0.0158(2) 0.0149(2) -0.0051(2) 0.00440(19) -0.00250(19)
N2 0.0121(2) 0.0190(3) 0.0134(2) -0.0048(2) 0.00296(19) -0.0007(2)
N3 0.0144(2) 0.0164(3) 0.0164(3) 0.0050(2) 0.0033(2) -0.0017(2)
N4 0.0104(2) 0.0138(2) 0.0164(2) 0.00237(19) 0.00457(19) 0.00036(18)
C1 0.0100(2) 0.0174(3) 0.0149(3) -0.0029(2) 0.0029(2) 0.0006(2)
C2 0.0115(2) 0.0143(3) 0.0128(3) -0.0019(2) 0.0026(2) 0.0000(2)
C3 0.0118(3) 0.0147(3) 0.0129(3) -0.0022(2) 0.0030(2) 0.0010(2)
C4 0.0165(3) 0.0217(3) 0.0182(3) -0.0087(3) 0.0061(2) -0.0070(2)
C5 0.0308(4) 0.0225(4) 0.0315(4) -0.0069(3) 0.0132(4) -0.0121(3)
C6 0.0214(4) 0.0425(5) 0.0206(4) -0.0070(4) -0.0018(3) -0.0049(4)
C7 0.0119(3) 0.0147(3) 0.0155(3) -0.0031(2) 0.0046(2) -0.0014(2)
C8 0.0188(3) 0.0196(3) 0.0174(3) -0.0016(2) 0.0078(2) -0.0026(2)
C9 0.0189(3) 0.0198(3) 0.0233(4) 0.0016(3) 0.0048(3) 0.0030(3)
C10 0.0121(3) 0.0179(3) 0.0169(3) -0.0037(2) 0.0030(2) -0.0012(2)
C11 0.0171(3) 0.0297(4) 0.0409(5) 0.0106(4) 0.0003(3) 0.0025(3)
C12 0.0214(4) 0.0192(3) 0.0373(5) -0.0066(3) 0.0070(3) -0.0048(3)
C13 0.0161(3) 0.0247(3) 0.0153(3) -0.0068(3) 0.0048(2) 0.0002(3)
C14 0.0224(4) 0.0277(4) 0.0280(4) -0.0113(3) 0.0038(3) 0.0067(3)
C15 0.0273(4) 0.0347(5) 0.0198(4) -0.0007(3) 0.0099(3) -0.0039(3)
C16 0.0103(2) 0.0135(3) 0.0132(3) 0.0003(2) 0.0028(2) 0.0001(2)
C17 0.0106(2) 0.0122(2) 0.0125(2) 0.0003(2) 0.0025(2) -0.00026(19)
C18 0.0118(2) 0.0132(3) 0.0122(2) 0.0003(2) 0.0025(2) -0.0012(2)
C19 0.0159(3) 0.0141(3) 0.0166(3) 0.0029(2) 0.0047(2) -0.0012(2)
C20 0.0264(4) 0.0134(3) 0.0213(3) 0.0010(2) 0.0040(3) -0.0008(3)
C21 0.0254(4) 0.0204(3) 0.0158(3) 0.0024(3) 0.0015(3) -0.0013(3)
C22 0.0099(2) 0.0149(3) 0.0206(3) -0.0004(2) 0.0040(2) 0.0005(2)
C23 0.0135(3) 0.0242(4) 0.0396(5) -0.0056(3) -0.0012(3) -0.0024(3)
C24 0.0247(4) 0.0234(4) 0.0283(4) -0.0068(3) 0.0097(3) 0.0035(3)
C25 0.0183(3) 0.0180(3) 0.0200(3) 0.0062(3) 0.0025(3) 0.0012(2)
C26 0.0292(4) 0.0180(3) 0.0351(5) 0.0007(3) 0.0108(4) 0.0022(3)
C27 0.0196(3) 0.0308(4) 0.0191(3) 0.0040(3) -0.0013(3) -0.0018(3)
C28 0.0161(3) 0.0227(3) 0.0185(3) 0.0044(3) 0.0054(2) -0.0038(3)
C29 0.0300(4) 0.0319(4) 0.0221(4) -0.0014(3) 0.0121(3) -0.0026(3)
C30 0.0287(4) 0.0318(5) 0.0278(4) -0.0026(3) 0.0083(3) -0.0156(4)
C31 0.0226(4) 0.0250(4) 0.0234(4) -0.0069(3) -0.0004(3) 0.0034(3)
C32 0.0229(4) 0.0280(4) 0.0309(4) -0.0071(3) 0.0000(3) -0.0036(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4394(8) . ?
S1 O3 1.4399(7) . ?
S1 O4 1.4399(7) . ?
S1 C31 1.8292(10) . ?
S2 O5 1.4427(8) . ?
S2 O6 1.4394(8) . ?
S2 O7 1.4337(8) . ?
S2 C32 1.8409(11) . ?
F1 C31 1.3386(12) . ?
F2 C31 1.3319(12) . ?
F3 C31 1.3309(11) . ?
F4 C32 1.3176(13) . ?
F5 C32 1.3205(12) . ?
F6 C32 1.3362(14) . ?
O1 C1 1.3628(9) . ?
O1 C16 1.3477(9) . ?
N1 C2 1.2979(9) . ?
N1 C4 1.4929(10) . ?
N1 C7 1.4874(9) . ?
N2 C3 1.2982(9) . ?
N2 C10 1.4874(10) . ?
N2 C13 1.4925(10) . ?
N3 C18 1.3080(9) . ?
N3 C25 1.4849(10) . ?
N3 C28 1.4870(10) . ?
N4 C17 1.3077(9) . ?
N4 C19 1.4865(10) . ?
N4 C22 1.4771(9) . ?
C1 C2 1.3693(10) . ?
C1 C3 1.3705(10) . ?
C2 C3 1.4455(10) . ?
C4 C5 1.5197(13) . ?
C4 C6 1.5173(14) . ?
C7 C8 1.5217(11) . ?
C7 C9 1.5222(11) . ?
C10 C11 1.5196(12) . ?
C10 C12 1.5157(12) . ?
C13 C14 1.5166(13) . ?
C13 C15 1.5265(13) . ?
C16 C17 1.3591(9) . ?
C16 C18 1.3641(10) . ?
C17 C18 1.4342(10) . ?
C19 C20 1.5225(11) . ?
C19 C21 1.5219(11) . ?
C22 C23 1.5190(11) . ?
C22 C24 1.5180(12) . ?
C25 C26 1.5241(13) . ?
C25 C27 1.5210(12) . ?
C28 C29 1.5184(13) . ?
C28 C30 1.5169(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O3 114.31(5) . . ?
O2 S1 O4 115.66(5) . . ?
O2 S1 C31 103.22(5) . . ?
O3 S1 O4 115.26(5) . . ?
O3 S1 C31 102.70(5) . . ?
O4 S1 C31 103.16(4) . . ?
O5 S2 C32 102.69(5) . . ?
O6 S2 O5 115.25(5) . . ?
O6 S2 C32 102.33(5) . . ?
O7 S2 O5 115.86(5) . . ?
O7 S2 O6 114.90(5) . . ?
O7 S2 C32 102.96(6) . . ?
C16 O1 C1 117.59(6) . . ?
C2 N1 C4 117.68(6) . . ?
C2 N1 C7 121.64(6) . . ?
C7 N1 C4 120.27(6) . . ?
C3 N2 C10 122.52(6) . . ?
C3 N2 C13 116.67(6) . . ?
C10 N2 C13 120.39(6) . . ?
C18 N3 C25 122.70(6) . . ?
C18 N3 C28 117.72(6) . . ?
C25 N3 C28 119.46(6) . . ?
C17 N4 C19 117.45(6) . . ?
C17 N4 C22 122.31(6) . . ?
C22 N4 C19 119.77(6) . . ?
O1 C1 C2 145.39(7) . . ?
O1 C1 C3 145.70(7) . . ?
C2 C1 C3 63.69(5) . . ?
N1 C2 C1 150.21(7) . . ?
N1 C2 C3 151.03(7) . . ?
C1 C2 C3 58.20(5) . . ?
N2 C3 C1 149.23(7) . . ?
N2 C3 C2 152.12(7) . . ?
C1 C3 C2 58.11(5) . . ?
N1 C4 C5 110.66(7) . . ?
N1 C4 C6 110.49(7) . . ?
C6 C4 C5 112.14(8) . . ?
N1 C7 C8 110.51(6) . . ?
N1 C7 C9 109.87(6) . . ?
C8 C7 C9 112.55(6) . . ?
N2 C10 C11 110.02(7) . . ?
N2 C10 C12 110.14(6) . . ?
C12 C10 C11 112.89(8) . . ?
N2 C13 C14 110.51(7) . . ?
N2 C13 C15 110.21(7) . . ?
C14 C13 C15 113.24(8) . . ?
O1 C16 C17 143.32(7) . . ?
O1 C16 C18 152.49(7) . . ?
C17 C16 C18 63.56(5) . . ?
N4 C17 C16 148.33(7) . . ?
N4 C17 C18 153.25(7) . . ?
C16 C17 C18 58.39(5) . . ?
N3 C18 C16 149.48(7) . . ?
N3 C18 C17 152.47(7) . . ?
C16 C18 C17 58.05(5) . . ?
N4 C19 C20 110.02(6) . . ?
N4 C19 C21 111.09(6) . . ?
C21 C19 C20 113.31(7) . . ?
N4 C22 C23 110.82(6) . . ?
N4 C22 C24 110.54(7) . . ?
C24 C22 C23 112.26(7) . . ?
N3 C25 C26 111.54(7) . . ?
N3 C25 C27 110.62(7) . . ?
C27 C25 C26 114.24(8) . . ?
N3 C28 C29 111.49(7) . . ?
N3 C28 C30 110.18(7) . . ?
C30 C28 C29 112.23(7) . . ?
F1 C31 S1 111.43(7) . . ?
F2 C31 S1 111.67(7) . . ?
F2 C31 F1 107.37(8) . . ?
F3 C31 S1 111.49(6) . . ?
F3 C31 F1 107.27(9) . . ?
F3 C31 F2 107.36(8) . . ?
F4 C32 S2 112.26(7) . . ?
F4 C32 F5 106.50(10) . . ?
F4 C32 F6 107.82(11) . . ?
F5 C32 S2 112.43(8) . . ?
F5 C32 F6 106.14(9) . . ?
F6 C32 S2 111.33(8) . . ?

# Attachment '7410final.cif'

data_7410sadabs
_database_code_depnum_ccdc_archive 'CCDC 895892'

_audit_creation_date             2011-06-08
_audit_block_code                PTA-PB-186-01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Title
;

_chemical_melting_point          ?
_chemical_compound_source        Dichloromethane,ether
_chemical_formula_moiety         'C30 H56 N4 S, C H2 Cl2 , 2(B F4)'
_chemical_formula_sum            'C31 H58 B2 Cl2 F8 N4 S'
_chemical_formula_weight         763.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   'p b c a'
_symmetry_space_group_name_Hall  '-p 2ac 2ab'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.9281(17)
_cell_length_b                   16.791(3)
_cell_length_c                   29.680(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7937.7(18)
_cell_formula_units_Z            8

_cell_measurement_temperature    100
_cell_measurement_reflns_used    237904
_cell_measurement_theta_min      2.6476
_cell_measurement_theta_max      33.0999

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 -1.00 0.1100
1.00 1.00 1.00 0.2100
1.00 1.00 -1.00 0.0800
0.00 0.00 1.00 0.1700
1.00 -1.00 -1.00 0.0800
-1.00 2.00 -2.00 0.0800
0.00 -1.00 2.00 0.1600
-1.00 -1.00 3.00 0.1500
-1.00 2.00 5.00 0.2000
1.00 -2.00 5.00 0.1600
0.00 -1.00 0.00 0.1000

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    0.281

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.96650
_exptl_absorpt_correction_T_max  0.97931
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_reflns_number            186573
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         33.10
_reflns_number_total             15030
_reflns_number_gt                9521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.8603 and 1.0000 (SADABS).

Highest peak 0.93 at 0.7316 0.1462 0.0055 [ 1.07 A from F3 ]
Deepest hole -0.92 at 0.6593 0.3694 0.1328 [ 0.66 A from CL1 ]

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+5.2318P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15030
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.33394(11) 0.69189(11) 0.49972(6) 0.0225(3) Uani 1 1 d . . .
B2 B 0.37836(11) 0.48490(10) 0.73050(6) 0.0217(3) Uani 1 1 d . . .
C1 C 0.41458(8) 0.74597(8) 0.60539(4) 0.0117(2) Uani 1 1 d . . .
C2 C 0.39131(8) 0.82302(8) 0.59566(4) 0.0123(2) Uani 1 1 d . . .
C3 C 0.46665(8) 0.79016(8) 0.57832(4) 0.0123(2) Uani 1 1 d . . .
C4 C 0.26882(8) 0.87151(8) 0.63471(5) 0.0161(3) Uani 1 1 d . . .
H4 H 0.2311 0.9189 0.6321 0.019 Uiso 1 1 calc R . .
C5 C 0.21561(9) 0.79775(9) 0.62559(6) 0.0235(3) Uani 1 1 d . . .
H5A H 0.1963 0.7985 0.5943 0.035 Uiso 1 1 calc R . .
H5C H 0.1670 0.7975 0.6458 0.035 Uiso 1 1 calc R . .
H5B H 0.2494 0.7498 0.6308 0.035 Uiso 1 1 calc R . .
C6 C 0.30623(10) 0.87227(10) 0.68182(5) 0.0237(3) Uani 1 1 d . . .
H6A H 0.3408 0.8246 0.6861 0.036 Uiso 1 1 calc R . .
H6B H 0.2609 0.8729 0.7042 0.036 Uiso 1 1 calc R . .
H6C H 0.3412 0.9199 0.6856 0.036 Uiso 1 1 calc R . .
C7 C 0.34195(8) 0.95563(8) 0.57388(5) 0.0159(3) Uani 1 1 d . . .
H7 H 0.3951 0.9535 0.5560 0.019 Uiso 1 1 calc R . .
C8 C 0.26936(9) 0.96011(9) 0.54048(5) 0.0236(3) Uani 1 1 d . . .
H8B H 0.2161 0.9616 0.5570 0.035 Uiso 1 1 calc R . .
H8A H 0.2705 0.9132 0.5208 0.035 Uiso 1 1 calc R . .
H8C H 0.2749 1.0084 0.5222 0.035 Uiso 1 1 calc R . .
C9 C 0.34673(11) 1.02874(9) 0.60424(6) 0.0255(3) Uani 1 1 d . . .
H9A H 0.3514 1.0768 0.5856 0.038 Uiso 1 1 calc R . .
H9C H 0.3960 1.0245 0.6239 0.038 Uiso 1 1 calc R . .
H9B H 0.2958 1.0319 0.6227 0.038 Uiso 1 1 calc R . .
C10 C 0.57267(9) 0.86563(8) 0.53606(5) 0.0190(3) Uani 1 1 d . . .
H10 H 0.6313 0.8533 0.5262 0.023 Uiso 1 1 calc R . .
C11 C 0.52333(11) 0.88827(9) 0.49405(5) 0.0242(3) Uani 1 1 d . . .
H11B H 0.4639 0.8944 0.5018 0.036 Uiso 1 1 calc R . .
H11A H 0.5294 0.8464 0.4713 0.036 Uiso 1 1 calc R . .
H11C H 0.5449 0.9386 0.4820 0.036 Uiso 1 1 calc R . .
C12 C 0.57847(9) 0.93152(9) 0.57101(5) 0.0233(3) Uani 1 1 d . . .
H12B H 0.6055 0.9783 0.5576 0.035 Uiso 1 1 calc R . .
H12C H 0.6117 0.9130 0.5967 0.035 Uiso 1 1 calc R . .
H12A H 0.5219 0.9458 0.5812 0.035 Uiso 1 1 calc R . .
C13 C 0.58491(8) 0.71559(8) 0.55255(5) 0.0163(3) Uani 1 1 d . . .
H13 H 0.5477 0.6724 0.5643 0.020 Uiso 1 1 calc R . .
C14 C 0.60444(10) 0.69620(9) 0.50342(5) 0.0229(3) Uani 1 1 d . . .
H14A H 0.5525 0.6976 0.4858 0.034 Uiso 1 1 calc R . .
H14B H 0.6294 0.6430 0.5015 0.034 Uiso 1 1 calc R . .
H14C H 0.6440 0.7356 0.4915 0.034 Uiso 1 1 calc R . .
C15 C 0.66302(9) 0.71738(10) 0.58209(5) 0.0234(3) Uani 1 1 d . . .
H15B H 0.7021 0.7577 0.5707 0.035 Uiso 1 1 calc R . .
H15A H 0.6902 0.6650 0.5815 0.035 Uiso 1 1 calc R . .
H15C H 0.6471 0.7306 0.6131 0.035 Uiso 1 1 calc R . .
C16 C 0.48948(8) 0.62772(7) 0.64947(4) 0.0116(2) Uani 1 1 d . . .
C17 C 0.55011(7) 0.56925(7) 0.65113(4) 0.0109(2) Uani 1 1 d . . .
C18 C 0.55371(8) 0.63637(7) 0.68027(4) 0.0118(2) Uani 1 1 d . . .
C19 C 0.54638(8) 0.74730(8) 0.73170(5) 0.0163(3) Uani 1 1 d . . .
H19 H 0.5793 0.7653 0.7585 0.020 Uiso 1 1 calc R . .
C20 C 0.54524(10) 0.81558(9) 0.69787(5) 0.0224(3) Uani 1 1 d . . .
H20B H 0.6030 0.8301 0.6900 0.034 Uiso 1 1 calc R . .
H20C H 0.5168 0.8617 0.7112 0.034 Uiso 1 1 calc R . .
H20A H 0.5152 0.7989 0.6707 0.034 Uiso 1 1 calc R . .
C21 C 0.45947(9) 0.72312(9) 0.74803(5) 0.0224(3) Uani 1 1 d . . .
H21C H 0.4331 0.7682 0.7635 0.034 Uiso 1 1 calc R . .
H21B H 0.4645 0.6781 0.7689 0.034 Uiso 1 1 calc R . .
H21A H 0.4249 0.7075 0.7222 0.034 Uiso 1 1 calc R . .
C22 C 0.66997(9) 0.64948(10) 0.73315(6) 0.0275(3) Uani 1 1 d . . .
H22 H 0.6926 0.6054 0.7140 0.033 Uiso 1 1 calc R . .
C23 C 0.73446(11) 0.71607(13) 0.73300(8) 0.0488(6) Uani 1 1 d . . .
H23A H 0.7418 0.7359 0.7022 0.073 Uiso 1 1 calc R . .
H23B H 0.7882 0.6958 0.7443 0.073 Uiso 1 1 calc R . .
H23C H 0.7151 0.7595 0.7524 0.073 Uiso 1 1 calc R . .
C24 C 0.65356(14) 0.61550(13) 0.77962(7) 0.0456(5) Uani 1 1 d . . .
H24C H 0.6320 0.6576 0.7994 0.068 Uiso 1 1 calc R . .
H24B H 0.7060 0.5944 0.7921 0.068 Uiso 1 1 calc R . .
H24A H 0.6121 0.5726 0.7774 0.068 Uiso 1 1 calc R . .
C25 C 0.54343(8) 0.45504(8) 0.60078(4) 0.0141(2) Uani 1 1 d . . .
H25 H 0.5722 0.4021 0.5997 0.017 Uiso 1 1 calc R . .
C26 C 0.55861(11) 0.49579(9) 0.55588(5) 0.0252(3) Uani 1 1 d . . .
H26B H 0.5254 0.5448 0.5544 0.038 Uiso 1 1 calc R . .
H26A H 0.5419 0.4601 0.5313 0.038 Uiso 1 1 calc R . .
H26C H 0.6183 0.5088 0.5529 0.038 Uiso 1 1 calc R . .
C27 C 0.45085(9) 0.43969(10) 0.60944(6) 0.0257(3) Uani 1 1 d . . .
H27B H 0.4199 0.4901 0.6078 0.039 Uiso 1 1 calc R . .
H27C H 0.4438 0.4163 0.6395 0.039 Uiso 1 1 calc R . .
H27A H 0.4291 0.4028 0.5867 0.039 Uiso 1 1 calc R . .
C28 C 0.65333(8) 0.46583(8) 0.66390(5) 0.0169(3) Uani 1 1 d . . .
H28 H 0.6742 0.5072 0.6854 0.020 Uiso 1 1 calc R . .
C29 C 0.72582(9) 0.44377(10) 0.63342(5) 0.0242(3) Uani 1 1 d . . .
H29A H 0.7086 0.4005 0.6133 0.036 Uiso 1 1 calc R . .
H29C H 0.7735 0.4263 0.6518 0.036 Uiso 1 1 calc R . .
H29B H 0.7422 0.4902 0.6155 0.036 Uiso 1 1 calc R . .
C30 C 0.62215(10) 0.39593(10) 0.69179(5) 0.0276(3) Uani 1 1 d . . .
H30B H 0.5758 0.4134 0.7111 0.041 Uiso 1 1 calc R . .
H30C H 0.6681 0.3757 0.7106 0.041 Uiso 1 1 calc R . .
H30A H 0.6025 0.3536 0.6717 0.041 Uiso 1 1 calc R . .
C31 C 0.39394(12) 0.69340(13) 0.89122(7) 0.0403(4) Uani 1 1 d . . .
H31B H 0.3875 0.6768 0.9230 0.048 Uiso 1 1 calc R . .
H31A H 0.3536 0.7370 0.8853 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.37089(4) 0.61233(3) 0.855805(19) 0.05034(14) Uani 1 1 d . . .
Cl2 Cl 0.49732(3) 0.72872(3) 0.882496(16) 0.03476(10) Uani 1 1 d . . .
F1 F 0.34214(7) 0.77438(6) 0.49958(4) 0.0354(2) Uani 1 1 d . . .
F2 F 0.31946(10) 0.66564(8) 0.45662(4) 0.0717(5) Uani 1 1 d . . .
F3 F 0.26633(7) 0.67318(8) 0.52708(6) 0.0635(4) Uani 1 1 d . . .
F4 F 0.40535(6) 0.65647(6) 0.51716(3) 0.0301(2) Uani 1 1 d . . .
F5 F 0.32507(7) 0.49232(7) 0.76707(3) 0.0399(3) Uani 1 1 d . . .
F6 F 0.38578(6) 0.40495(5) 0.71839(3) 0.0299(2) Uani 1 1 d . . .
F7 F 0.34564(6) 0.52722(6) 0.69374(3) 0.0295(2) Uani 1 1 d . . .
F8 F 0.45787(6) 0.51437(6) 0.74078(4) 0.0339(2) Uani 1 1 d . . .
N1 N 0.33694(7) 0.88102(7) 0.60060(4) 0.0136(2) Uani 1 1 d . . .
N2 N 0.53775(7) 0.79179(7) 0.55624(4) 0.0138(2) Uani 1 1 d . . .
N3 N 0.59021(7) 0.67669(7) 0.71227(4) 0.0150(2) Uani 1 1 d . . .
N4 N 0.58214(7) 0.50151(6) 0.63828(4) 0.0122(2) Uani 1 1 d . . .
S1 S 0.390227(19) 0.656627(19) 0.631295(11) 0.01330(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0195(7) 0.0234(8) 0.0245(8) -0.0064(7) -0.0082(6) 0.0040(6)
B2 0.0230(8) 0.0189(8) 0.0232(8) 0.0043(6) 0.0010(6) -0.0011(6)
C1 0.0104(5) 0.0124(6) 0.0123(5) 0.0014(4) -0.0001(4) 0.0003(4)
C2 0.0109(5) 0.0142(6) 0.0117(5) 0.0013(4) -0.0008(4) -0.0012(5)
C3 0.0133(5) 0.0118(6) 0.0117(5) -0.0005(4) -0.0014(4) 0.0004(4)
C4 0.0128(6) 0.0151(6) 0.0203(6) 0.0038(5) 0.0055(5) 0.0029(5)
C5 0.0142(6) 0.0192(7) 0.0372(9) 0.0037(6) 0.0062(6) -0.0003(5)
C6 0.0221(7) 0.0303(8) 0.0187(7) 0.0042(6) 0.0056(6) 0.0056(6)
C7 0.0166(6) 0.0116(6) 0.0196(6) 0.0035(5) 0.0025(5) 0.0018(5)
C8 0.0213(7) 0.0239(8) 0.0255(7) 0.0087(6) -0.0018(6) 0.0032(6)
C9 0.0322(8) 0.0142(7) 0.0302(8) -0.0006(6) 0.0046(6) -0.0008(6)
C10 0.0161(6) 0.0163(7) 0.0245(7) 0.0030(5) 0.0068(5) -0.0027(5)
C11 0.0358(8) 0.0175(7) 0.0194(7) 0.0043(5) 0.0065(6) 0.0004(6)
C12 0.0194(7) 0.0186(7) 0.0319(8) -0.0001(6) -0.0029(6) -0.0052(5)
C13 0.0136(6) 0.0150(6) 0.0203(6) 0.0008(5) 0.0044(5) 0.0029(5)
C14 0.0242(7) 0.0216(7) 0.0229(7) -0.0015(6) 0.0090(6) 0.0036(6)
C15 0.0149(6) 0.0280(8) 0.0273(8) 0.0052(6) 0.0023(5) 0.0033(6)
C16 0.0124(5) 0.0105(6) 0.0121(5) 0.0009(4) -0.0003(4) 0.0000(4)
C17 0.0102(5) 0.0123(6) 0.0103(5) 0.0010(4) 0.0002(4) -0.0016(4)
C18 0.0107(5) 0.0120(6) 0.0128(5) -0.0006(4) 0.0026(4) -0.0008(4)
C19 0.0176(6) 0.0150(6) 0.0165(6) -0.0063(5) -0.0005(5) 0.0014(5)
C20 0.0283(7) 0.0164(7) 0.0224(7) -0.0028(5) -0.0047(6) -0.0014(6)
C21 0.0194(7) 0.0244(7) 0.0233(7) -0.0078(6) 0.0051(6) 0.0027(6)
C22 0.0157(6) 0.0290(8) 0.0378(9) -0.0179(7) -0.0130(6) 0.0079(6)
C23 0.0155(7) 0.0586(13) 0.0722(15) -0.0330(11) -0.0055(8) -0.0061(8)
C24 0.0487(12) 0.0442(12) 0.0440(11) 0.0007(9) -0.0266(9) 0.0159(9)
C25 0.0153(6) 0.0126(6) 0.0145(6) -0.0042(5) -0.0039(5) 0.0014(5)
C26 0.0415(9) 0.0188(7) 0.0152(6) -0.0005(5) -0.0061(6) -0.0008(6)
C27 0.0159(6) 0.0259(8) 0.0354(9) -0.0127(6) -0.0032(6) -0.0026(6)
C28 0.0163(6) 0.0158(6) 0.0186(6) -0.0034(5) -0.0070(5) 0.0046(5)
C29 0.0129(6) 0.0283(8) 0.0314(8) 0.0014(6) -0.0011(6) 0.0041(6)
C30 0.0301(8) 0.0310(8) 0.0217(7) 0.0095(6) 0.0014(6) 0.0122(7)
C31 0.0335(9) 0.0472(12) 0.0400(10) -0.0022(9) 0.0032(8) -0.0128(8)
Cl1 0.0579(3) 0.0394(3) 0.0537(3) 0.0053(2) -0.0095(2) -0.0210(2)
Cl2 0.0300(2) 0.0353(2) 0.0390(2) 0.00557(18) -0.00372(17) -0.00781(17)
F1 0.0456(6) 0.0247(5) 0.0357(6) -0.0022(4) -0.0081(5) 0.0005(4)
F2 0.1046(11) 0.0602(8) 0.0504(7) -0.0361(7) -0.0520(8) 0.0507(8)
F3 0.0281(6) 0.0489(8) 0.1135(12) 0.0305(8) 0.0178(7) 0.0059(5)
F4 0.0236(4) 0.0360(5) 0.0306(5) -0.0106(4) -0.0117(4) 0.0106(4)
F5 0.0369(6) 0.0543(7) 0.0284(5) 0.0052(5) 0.0135(4) 0.0009(5)
F6 0.0365(5) 0.0178(4) 0.0355(5) 0.0047(4) -0.0121(4) -0.0007(4)
F7 0.0311(5) 0.0260(5) 0.0315(5) 0.0129(4) 0.0056(4) 0.0078(4)
F8 0.0268(5) 0.0321(5) 0.0427(6) -0.0025(4) -0.0015(4) -0.0094(4)
N1 0.0123(5) 0.0116(5) 0.0170(5) 0.0029(4) 0.0027(4) 0.0016(4)
N2 0.0118(5) 0.0128(5) 0.0170(5) 0.0013(4) 0.0033(4) 0.0006(4)
N3 0.0120(5) 0.0151(5) 0.0179(5) -0.0062(4) -0.0021(4) 0.0002(4)
N4 0.0120(5) 0.0121(5) 0.0125(5) -0.0023(4) -0.0026(4) 0.0019(4)
S1 0.00989(12) 0.01185(14) 0.01817(14) 0.00425(12) -0.00118(11) -0.00002(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F2 1.372(2) . y
B1 F4 1.3840(18) . y
B1 F3 1.385(2) . y
B1 F1 1.391(2) . y
B2 F5 1.383(2) . y
B2 F8 1.394(2) . y
B2 F6 1.395(2) . y
B2 F7 1.4025(19) . y
C1 C3 1.3725(18) . y
C1 C2 1.3765(18) . y
C1 S1 1.7297(13) . y
C2 N1 1.3114(17) . y
C2 C3 1.4176(18) . y
C3 N2 1.3088(16) . y
C4 N1 1.4925(17) . y
C4 C6 1.520(2) . y
C4 C5 1.525(2) . y
C4 H4 1.0000 . n
C5 H5A 0.9800 . n
C5 H5C 0.9800 . n
C5 H5B 0.9800 . n
C6 H6A 0.9800 . n
C6 H6B 0.9800 . n
C6 H6C 0.9800 . n
C7 N1 1.4848(17) . y
C7 C9 1.525(2) . y
C7 C8 1.525(2) . y
C7 H7 1.0000 . n
C8 H8B 0.9800 . n
C8 H8A 0.9800 . n
C8 H8C 0.9800 . n
C9 H9A 0.9800 . n
C9 H9C 0.9800 . n
C9 H9B 0.9800 . n
C10 N2 1.4849(17) . y
C10 C12 1.519(2) . y
C10 C11 1.522(2) . y
C10 H10 1.0000 . n
C11 H11B 0.9800 . n
C11 H11A 0.9800 . n
C11 H11C 0.9800 . n
C12 H12B 0.9800 . n
C12 H12C 0.9800 . n
C12 H12A 0.9800 . n
C13 N2 1.4877(17) . y
C13 C15 1.522(2) . y
C13 C14 1.526(2) . y
C13 H13 1.0000 . n
C14 H14A 0.9800 . n
C14 H14B 0.9800 . n
C14 H14C 0.9800 . n
C15 H15B 0.9800 . n
C15 H15A 0.9800 . n
C15 H15C 0.9800 . n
C16 C17 1.3782(17) . y
C16 C18 1.3799(17) . y
C16 S1 1.7394(13) . y
C17 N4 1.3036(17) . y
C17 C18 1.4218(18) . y
C18 N3 1.3030(16) . y
C19 N3 1.4920(17) . y
C19 C21 1.522(2) . y
C19 C20 1.524(2) . y
C19 H19 1.0000 . n
C20 H20B 0.9800 . n
C20 H20C 0.9800 . n
C20 H20A 0.9800 . n
C21 H21C 0.9800 . n
C21 H21B 0.9800 . n
C21 H21A 0.9800 . n
C22 N3 1.4856(18) . y
C22 C24 1.515(3) . y
C22 C23 1.518(3) . y
C22 H22 1.0000 . n
C23 H23A 0.9800 . n
C23 H23B 0.9800 . n
C23 H23C 0.9800 . n
C24 H24C 0.9800 . n
C24 H24B 0.9800 . n
C24 H24A 0.9800 . n
C25 N4 1.4925(16) . y
C25 C26 1.518(2) . y
C25 C27 1.5189(19) . y
C25 H25 1.0000 . n
C26 H26B 0.9800 . n
C26 H26A 0.9800 . n
C26 H26C 0.9800 . n
C27 H27B 0.9800 . n
C27 H27C 0.9800 . n
C27 H27A 0.9800 . n
C28 N4 1.4910(16) . y
C28 C29 1.513(2) . y
C28 C30 1.520(2) . y
C28 H28 1.0000 . n
C29 H29A 0.9800 . n
C29 H29C 0.9800 . n
C29 H29B 0.9800 . n
C30 H30B 0.9800 . n
C30 H30C 0.9800 . n
C30 H30A 0.9800 . n
C31 Cl1 1.759(2) . y
C31 Cl2 1.7693(19) . y
C31 H31B 0.9900 . n
C31 H31A 0.9900 . n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 B1 F4 110.42(13) . . y
F2 B1 F3 110.06(16) . . y
F4 B1 F3 108.79(14) . . y
F2 B1 F1 109.44(15) . . y
F4 B1 F1 110.60(13) . . y
F3 B1 F1 107.49(14) . . y
F5 B2 F8 110.73(14) . . y
F5 B2 F6 109.93(13) . . y
F8 B2 F6 108.73(13) . . y
F5 B2 F7 109.67(13) . . y
F8 B2 F7 109.15(13) . . y
F6 B2 F7 108.59(13) . . y
C3 C1 C2 62.09(9) . . y
C3 C1 S1 149.83(11) . . y
C2 C1 S1 147.99(10) . . y
N1 C2 C1 148.47(12) . . y
N1 C2 C3 152.71(12) . . y
C1 C2 C3 58.82(9) . . y
N2 C3 C1 145.83(13) . . y
N2 C3 C2 154.99(13) . . y
C1 C3 C2 59.09(9) . . y
N1 C4 C6 109.76(11) . . y
N1 C4 C5 111.75(11) . . y
C6 C4 C5 112.83(12) . . y
N1 C4 H4 107.4 . . n
C6 C4 H4 107.4 . . n
C5 C4 H4 107.4 . . n
C4 C5 H5A 109.5 . . n
C4 C5 H5C 109.5 . . n
H5A C5 H5C 109.5 . . n
C4 C5 H5B 109.5 . . n
H5A C5 H5B 109.5 . . n
H5C C5 H5B 109.5 . . n
C4 C6 H6A 109.5 . . n
C4 C6 H6B 109.5 . . n
H6A C6 H6B 109.5 . . n
C4 C6 H6C 109.5 . . n
H6A C6 H6C 109.5 . . n
H6B C6 H6C 109.5 . . n
N1 C7 C9 111.49(11) . . y
N1 C7 C8 110.37(11) . . y
C9 C7 C8 112.48(12) . . y
N1 C7 H7 107.4 . . n
C9 C7 H7 107.4 . . n
C8 C7 H7 107.4 . . n
C7 C8 H8B 109.5 . . n
C7 C8 H8A 109.5 . . n
H8B C8 H8A 109.5 . . n
C7 C8 H8C 109.5 . . n
H8B C8 H8C 109.5 . . n
H8A C8 H8C 109.5 . . n
C7 C9 H9A 109.5 . . n
C7 C9 H9C 109.5 . . n
H9A C9 H9C 109.5 . . n
C7 C9 H9B 109.5 . . n
H9A C9 H9B 109.5 . . n
H9C C9 H9B 109.5 . . n
N2 C10 C12 110.82(12) . . y
N2 C10 C11 110.22(12) . . y
C12 C10 C11 114.13(12) . . y
N2 C10 H10 107.1 . . n
C12 C10 H10 107.1 . . n
C11 C10 H10 107.1 . . n
C10 C11 H11B 109.5 . . n
C10 C11 H11A 109.5 . . n
H11B C11 H11A 109.5 . . n
C10 C11 H11C 109.5 . . n
H11B C11 H11C 109.5 . . n
H11A C11 H11C 109.5 . . n
C10 C12 H12B 109.5 . . n
C10 C12 H12C 109.5 . . n
H12B C12 H12C 109.5 . . n
C10 C12 H12A 109.5 . . n
H12B C12 H12A 109.5 . . n
H12C C12 H12A 109.5 . . n
N2 C13 C15 110.68(12) . . y
N2 C13 C14 110.90(11) . . y
C15 C13 C14 112.82(12) . . y
N2 C13 H13 107.4 . . n
C15 C13 H13 107.4 . . n
C14 C13 H13 107.4 . . n
C13 C14 H14A 109.5 . . n
C13 C14 H14B 109.5 . . n
H14A C14 H14B 109.5 . . n
C13 C14 H14C 109.5 . . n
H14A C14 H14C 109.5 . . n
H14B C14 H14C 109.5 . . n
C13 C15 H15B 109.5 . . n
C13 C15 H15A 109.5 . . n
H15B C15 H15A 109.5 . . n
C13 C15 H15C 109.5 . . n
H15B C15 H15C 109.5 . . n
H15A C15 H15C 109.5 . . n
C17 C16 C18 62.06(9) . . y
C17 C16 S1 147.87(10) . . y
C18 C16 S1 148.22(10) . . y
N4 C17 C16 152.29(12) . . y
N4 C17 C18 148.63(12) . . y
C16 C17 C18 59.03(9) . . y
N3 C18 C16 150.27(13) . . y
N3 C18 C17 150.82(12) . . y
C16 C18 C17 58.91(9) . . y
N3 C19 C21 109.68(11) . . y
N3 C19 C20 110.41(11) . . y
C21 C19 C20 113.56(12) . . y
N3 C19 H19 107.7 . . n
C21 C19 H19 107.7 . . n
C20 C19 H19 107.7 . . n
C19 C20 H20B 109.5 . . n
C19 C20 H20C 109.5 . . n
H20B C20 H20C 109.5 . . n
C19 C20 H20A 109.5 . . n
H20B C20 H20A 109.5 . . n
H20C C20 H20A 109.5 . . n
C19 C21 H21C 109.5 . . n
C19 C21 H21B 109.5 . . n
H21C C21 H21B 109.5 . . n
C19 C21 H21A 109.5 . . n
H21C C21 H21A 109.5 . . n
H21B C21 H21A 109.5 . . n
N3 C22 C24 110.37(14) . . y
N3 C22 C23 110.55(15) . . y
C24 C22 C23 113.37(16) . . y
N3 C22 H22 107.4 . . n
C24 C22 H22 107.4 . . n
C23 C22 H22 107.4 . . n
C22 C23 H23A 109.5 . . n
C22 C23 H23B 109.5 . . n
H23A C23 H23B 109.5 . . n
C22 C23 H23C 109.5 . . n
H23A C23 H23C 109.5 . . n
H23B C23 H23C 109.5 . . n
C22 C24 H24C 109.5 . . n
C22 C24 H24B 109.5 . . n
H24C C24 H24B 109.5 . . n
C22 C24 H24A 109.5 . . n
H24C C24 H24A 109.5 . . n
H24B C24 H24A 109.5 . . n
N4 C25 C26 110.69(11) . . y
N4 C25 C27 111.32(11) . . y
C26 C25 C27 112.33(12) . . y
N4 C25 H25 107.4 . . n
C26 C25 H25 107.4 . . n
C27 C25 H25 107.4 . . n
C25 C26 H26B 109.5 . . n
C25 C26 H26A 109.5 . . n
H26B C26 H26A 109.5 . . n
C25 C26 H26C 109.5 . . n
H26B C26 H26C 109.5 . . n
H26A C26 H26C 109.5 . . n
C25 C27 H27B 109.5 . . n
C25 C27 H27C 109.5 . . n
H27B C27 H27C 109.5 . . n
C25 C27 H27A 109.5 . . n
H27B C27 H27A 109.5 . . n
H27C C27 H27A 109.5 . . n
N4 C28 C29 111.94(11) . . y
N4 C28 C30 109.85(11) . . y
C29 C28 C30 112.71(12) . . y
N4 C28 H28 107.4 . . n
C29 C28 H28 107.4 . . n
C30 C28 H28 107.4 . . n
C28 C29 H29A 109.5 . . n
C28 C29 H29C 109.5 . . n
H29A C29 H29C 109.5 . . n
C28 C29 H29B 109.5 . . n
H29A C29 H29B 109.5 . . n
H29C C29 H29B 109.5 . . n
C28 C30 H30B 109.5 . . n
C28 C30 H30C 109.5 . . n
H30B C30 H30C 109.5 . . n
C28 C30 H30A 109.5 . . n
H30B C30 H30A 109.5 . . n
H30C C30 H30A 109.5 . . n
Cl1 C31 Cl2 111.48(11) . . y
Cl1 C31 H31B 109.3 . . n
Cl2 C31 H31B 109.3 . . n
Cl1 C31 H31A 109.3 . . n
Cl2 C31 H31A 109.3 . . n
H31B C31 H31A 108.0 . . n
C2 N1 C7 122.09(11) . . y
C2 N1 C4 118.46(11) . . y
C7 N1 C4 119.45(10) . . y
C3 N2 C10 122.92(11) . . y
C3 N2 C13 117.11(11) . . y
C10 N2 C13 119.95(10) . . y
C18 N3 C22 121.73(11) . . y
C18 N3 C19 119.06(11) . . y
C22 N3 C19 118.90(11) . . y
C17 N4 C28 119.92(11) . . y
C17 N4 C25 120.84(11) . . y
C28 N4 C25 118.98(10) . . y
C1 S1 C16 100.14(6) . . y

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.069

_chemical_absolute_configuration rmad
_chemical_name_common            Title

# Attachment '7451final.cif'

data_7451sadabs
_database_code_depnum_ccdc_archive 'CCDC 895893'
_audit_block_code                PTA-PC-003-01
_audit_creation_date             2011-07-08
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_compound_source        dichloromethane,diethylether
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C30 H56 N4 Se, C H2 Cl2, 2(B F4)'
_chemical_formula_sum            'C31 H58 B2 Cl2 F8 N4 Se'
_chemical_formula_weight         810.29

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-p 2ac 2ab'
_symmetry_Int_Tables_number      61

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y-1/2, z-1/2'

_cell_length_a                   16.0030(6)
_cell_length_b                   16.9693(7)
_cell_length_c                   29.6752(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8058.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9596

_cell_measurement_temperature    100
_cell_measurement_theta_max      66.5042
_cell_measurement_theta_min      4.0789
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  0.74265
_exptl_absorpt_correction_T_min  0.62540

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 1.00 1.00 0.1300
1.00 -1.00 -1.00 0.0800
1.00 -2.00 3.00 0.1300
1.00 1.00 1.00 0.1000
-1.00 -1.00 -1.00 0.1300
0.00 -1.00 1.00 0.1000
-1.00 -1.00 1.00 0.1200
-1.00 1.00 -3.00 0.1630
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            175830
_diffrn_reflns_theta_full        67.28
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_theta_max         67.28
_diffrn_reflns_theta_min         2.98

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_type           Cu-K\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_reflns_number_gt                6719
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+6.8041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0756

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.5773 and 0.7741 (SADABS).

Highest peak ?
Deepest hole ?

;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.383082(10) 0.150924(10) 0.631639(6) 0.02139(6) Uani 1 1 d . . .
Cl1 Cl 0.63137(6) 0.61258(5) 0.64181(3) 0.0823(2) Uani 1 1 d . . .
Cl2 Cl 0.50610(4) 0.72887(4) 0.61746(2) 0.05487(15) Uani 1 1 d . . .
F1 F 0.67624(9) 0.49106(10) 0.73434(5) 0.0653(4) Uani 1 1 d . . .
F2 F 0.54406(8) 0.51242(8) 0.76004(5) 0.0508(3) Uani 1 1 d . . .
F3 F 0.65462(7) 0.52092(7) 0.80791(4) 0.0412(3) Uani 1 1 d . . .
F4 F 0.61380(8) 0.40280(7) 0.78055(5) 0.0503(3) Uani 1 1 d . . .
F5 F 0.66214(9) 0.72739(7) 0.50196(4) 0.0519(3) Uani 1 1 d . . .
F6 F 0.73399(9) 0.82583(9) 0.47011(6) 0.0693(4) Uani 1 1 d . . .
F7 F 0.59737(8) 0.84314(8) 0.48566(4) 0.0476(3) Uani 1 1 d . . .
F8 F 0.69099(12) 0.83665(10) 0.54243(5) 0.0841(6) Uani 1 1 d . . .
N1 N 0.58611(9) 0.00024(8) 0.63917(4) 0.0198(3) Uani 1 1 d . . .
N2 N 0.59081(9) 0.17383(8) 0.71329(5) 0.0230(3) Uani 1 1 d . . .
N3 N 0.33552(9) 0.38085(8) 0.59973(5) 0.0216(3) Uani 1 1 d . . .
N4 N 0.53460(9) 0.29129(8) 0.55538(5) 0.0225(3) Uani 1 1 d . . .
C1 C 0.49152(10) 0.12337(9) 0.65076(5) 0.0186(3) Uani 1 1 d . . .
C2 C 0.55512(10) 0.13309(9) 0.68142(5) 0.0186(3) Uani 1 1 d . . .
C3 C 0.55293(10) 0.06669(9) 0.65231(5) 0.0176(3) Uani 1 1 d . . .
C4 C 0.54810(11) -0.04543(10) 0.60137(6) 0.0228(3) Uani 1 1 d . . .
H4 H 0.5776 -0.0959 0.5996 0.027 Uiso 1 1 calc R . .
C5 C 0.56132(15) -0.00345(12) 0.55695(6) 0.0389(5) Uani 1 1 d . . .
H5A H 0.5274 0.0432 0.5561 0.058 Uiso 1 1 calc R . .
H5B H 0.5458 -0.0378 0.5326 0.058 Uiso 1 1 calc R . .
H5C H 0.6191 0.0108 0.5540 0.058 Uiso 1 1 calc R . .
C6 C 0.45692(12) -0.06333(12) 0.61023(8) 0.0388(5) Uani 1 1 d . . .
H6A H 0.4511 -0.0863 0.6396 0.058 Uiso 1 1 calc R . .
H6B H 0.4367 -0.0996 0.5879 0.058 Uiso 1 1 calc R . .
H6C H 0.4251 -0.0154 0.6088 0.058 Uiso 1 1 calc R . .
C7 C 0.65688(11) -0.03478(10) 0.66487(6) 0.0256(4) Uani 1 1 d . . .
H7 H 0.6772 0.0055 0.6858 0.031 Uiso 1 1 calc R . .
C8 C 0.72897(12) -0.05691(13) 0.63455(7) 0.0364(5) Uani 1 1 d . . .
H8A H 0.7128 -0.1001 0.6156 0.055 Uiso 1 1 calc R . .
H8B H 0.7760 -0.0721 0.6526 0.055 Uiso 1 1 calc R . .
H8C H 0.7439 -0.0125 0.6162 0.055 Uiso 1 1 calc R . .
C9 C 0.62600(14) -0.10360(13) 0.69281(7) 0.0433(5) Uani 1 1 d . . .
H9A H 0.5804 -0.0867 0.7115 0.065 Uiso 1 1 calc R . .
H9B H 0.6706 -0.1227 0.7115 0.065 Uiso 1 1 calc R . .
H9C H 0.6075 -0.1450 0.6732 0.065 Uiso 1 1 calc R . .
C10 C 0.67082(12) 0.14834(12) 0.73396(8) 0.0401(5) Uani 1 1 d . . .
H10 H 0.6928 0.1050 0.7156 0.048 Uiso 1 1 calc R . .
C11 C 0.73439(15) 0.21475(17) 0.73237(11) 0.0696(9) Uani 1 1 d . . .
H11A H 0.7410 0.2323 0.7018 0.104 Uiso 1 1 calc R . .
H11B H 0.7871 0.1962 0.7436 0.104 Uiso 1 1 calc R . .
H11C H 0.7153 0.2578 0.7506 0.104 Uiso 1 1 calc R . .
C12 C 0.65592(19) 0.11635(17) 0.78089(9) 0.0665(8) Uani 1 1 d . . .
H12A H 0.6349 0.1576 0.7999 0.100 Uiso 1 1 calc R . .
H12B H 0.7075 0.0969 0.7930 0.100 Uiso 1 1 calc R . .
H12C H 0.6159 0.0743 0.7795 0.100 Uiso 1 1 calc R . .
C13 C 0.54679(11) 0.24392(10) 0.73216(6) 0.0259(4) Uani 1 1 d . . .
H13 H 0.5795 0.2628 0.7579 0.031 Uiso 1 1 calc R . .
C14 C 0.46133(12) 0.22007(12) 0.74963(7) 0.0362(4) Uani 1 1 d . . .
H14A H 0.4359 0.2640 0.7647 0.054 Uiso 1 1 calc R . .
H14B H 0.4672 0.1771 0.7704 0.054 Uiso 1 1 calc R . .
H14C H 0.4268 0.2040 0.7248 0.054 Uiso 1 1 calc R . .
C15 C 0.54360(13) 0.31001(11) 0.69779(7) 0.0349(4) Uani 1 1 d . . .
H15A H 0.5994 0.3237 0.6889 0.052 Uiso 1 1 calc R . .
H15B H 0.5168 0.3552 0.7109 0.052 Uiso 1 1 calc R . .
H15C H 0.5126 0.2930 0.6719 0.052 Uiso 1 1 calc R . .
C21 C 0.41111(10) 0.24676(9) 0.60388(5) 0.0192(3) Uani 1 1 d . . .
C22 C 0.38888(10) 0.32325(10) 0.59442(5) 0.0190(3) Uani 1 1 d . . .
C23 C 0.46369(10) 0.29009(9) 0.57728(5) 0.0193(3) Uani 1 1 d . . .
C24 C 0.26728(11) 0.37118(11) 0.63358(6) 0.0257(4) Uani 1 1 d . . .
H24 H 0.2316 0.4180 0.6317 0.031 Uiso 1 1 calc R . .
C25 C 0.30415(13) 0.36910(13) 0.68072(6) 0.0369(5) Uani 1 1 d . . .
H25A H 0.2598 0.3695 0.7025 0.055 Uiso 1 1 calc R . .
H25B H 0.3391 0.4144 0.6851 0.055 Uiso 1 1 calc R . .
H25C H 0.3368 0.3221 0.6843 0.055 Uiso 1 1 calc R . .
C26 C 0.21276(12) 0.30014(11) 0.62332(7) 0.0353(4) Uani 1 1 d . . .
H26A H 0.1942 0.3026 0.5926 0.053 Uiso 1 1 calc R . .
H26B H 0.1652 0.3002 0.6430 0.053 Uiso 1 1 calc R . .
H26C H 0.2444 0.2528 0.6279 0.053 Uiso 1 1 calc R . .
C27 C 0.34054(11) 0.45520(10) 0.57335(6) 0.0252(4) Uani 1 1 d . . .
H27 H 0.3920 0.4530 0.5555 0.030 Uiso 1 1 calc R . .
C28 C 0.26768(13) 0.46090(12) 0.54052(7) 0.0368(5) Uani 1 1 d . . .
H28A H 0.2674 0.4154 0.5213 0.055 Uiso 1 1 calc R . .
H28B H 0.2736 0.5076 0.5225 0.055 Uiso 1 1 calc R . .
H28C H 0.2162 0.4633 0.5570 0.055 Uiso 1 1 calc R . .
C29 C 0.34684(14) 0.52674(11) 0.60397(7) 0.0387(5) Uani 1 1 d . . .
H29A H 0.2978 0.5299 0.6225 0.058 Uiso 1 1 calc R . .
H29B H 0.3513 0.5736 0.5860 0.058 Uiso 1 1 calc R . .
H29C H 0.3954 0.5219 0.6228 0.058 Uiso 1 1 calc R . .
C30 C 0.58108(11) 0.21561(10) 0.55196(6) 0.0260(4) Uani 1 1 d . . .
H30 H 0.5441 0.1739 0.5631 0.031 Uiso 1 1 calc R . .
C31 C 0.65800(12) 0.21652(12) 0.58204(7) 0.0348(4) Uani 1 1 d . . .
H31A H 0.6966 0.2556 0.5713 0.052 Uiso 1 1 calc R . .
H31B H 0.6842 0.1657 0.5814 0.052 Uiso 1 1 calc R . .
H31C H 0.6418 0.2289 0.6124 0.052 Uiso 1 1 calc R . .
C32 C 0.60148(13) 0.19661(12) 0.50310(7) 0.0352(4) Uani 1 1 d . . .
H32A H 0.5511 0.1978 0.4855 0.053 Uiso 1 1 calc R . .
H32B H 0.6260 0.1451 0.5013 0.053 Uiso 1 1 calc R . .
H32C H 0.6402 0.2349 0.4916 0.053 Uiso 1 1 calc R . .
C33 C 0.57041(12) 0.36436(10) 0.53569(6) 0.0294(4) Uani 1 1 d . . .
H33 H 0.6276 0.3519 0.5262 0.035 Uiso 1 1 calc R . .
C34 C 0.52241(14) 0.38789(11) 0.49366(7) 0.0373(5) Uani 1 1 d . . .
H34A H 0.5280 0.3474 0.4713 0.056 Uiso 1 1 calc R . .
H34B H 0.5444 0.4365 0.4821 0.056 Uiso 1 1 calc R . .
H34C H 0.4644 0.3946 0.5010 0.056 Uiso 1 1 calc R . .
C35 C 0.57651(13) 0.42893(11) 0.57096(7) 0.0357(4) Uani 1 1 d . . .
H35A H 0.5214 0.4445 0.5801 0.054 Uiso 1 1 calc R . .
H35B H 0.6053 0.4735 0.5585 0.054 Uiso 1 1 calc R . .
H35C H 0.6067 0.4096 0.5966 0.054 Uiso 1 1 calc R . .
C99 C 0.60881(17) 0.69466(18) 0.60836(10) 0.0611(7) Uani 1 1 d . . .
H99A H 0.6155 0.6808 0.5769 0.073 Uiso 1 1 calc R . .
H99B H 0.6481 0.7365 0.6152 0.073 Uiso 1 1 calc R . .
B1 B 0.62218(14) 0.48246(13) 0.76995(8) 0.0330(5) Uani 1 1 d . . .
B2 B 0.67054(14) 0.80893(14) 0.50033(8) 0.0354(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.01644(10) 0.01831(10) 0.02943(11) 0.00566(7) -0.00221(7) -0.00045(6)
Cl1 0.0930(6) 0.0596(4) 0.0943(6) -0.0037(4) -0.0124(4) 0.0333(4)
Cl2 0.0530(3) 0.0559(3) 0.0557(3) -0.0069(3) -0.0062(3) 0.0145(3)
F1 0.0576(9) 0.0939(11) 0.0444(8) -0.0104(7) 0.0201(7) 0.0001(8)
F2 0.0429(7) 0.0515(7) 0.0580(8) 0.0007(6) -0.0024(6) 0.0158(6)
F3 0.0434(7) 0.0345(6) 0.0456(7) -0.0154(5) 0.0051(5) -0.0073(5)
F4 0.0615(8) 0.0277(6) 0.0618(8) -0.0100(6) -0.0226(7) 0.0020(5)
F5 0.0673(9) 0.0399(7) 0.0486(7) -0.0012(6) -0.0070(6) -0.0016(6)
F6 0.0417(8) 0.0601(9) 0.1061(12) 0.0188(9) 0.0159(8) 0.0049(7)
F7 0.0341(6) 0.0613(8) 0.0474(7) -0.0172(6) -0.0140(5) 0.0163(6)
F8 0.1074(13) 0.0773(11) 0.0677(10) -0.0426(9) -0.0569(10) 0.0482(10)
N1 0.0195(7) 0.0176(7) 0.0222(7) -0.0030(5) -0.0035(5) 0.0031(5)
N2 0.0188(7) 0.0228(7) 0.0274(7) -0.0078(6) -0.0035(6) 0.0006(6)
N3 0.0201(7) 0.0182(7) 0.0265(7) 0.0036(6) 0.0027(6) 0.0032(5)
N4 0.0197(7) 0.0196(7) 0.0283(7) 0.0022(6) 0.0050(6) 0.0002(5)
C1 0.0201(8) 0.0166(7) 0.0192(8) 0.0009(6) 0.0004(6) -0.0009(6)
C2 0.0170(8) 0.0171(7) 0.0216(8) 0.0007(6) 0.0021(6) -0.0005(6)
C3 0.0172(8) 0.0184(8) 0.0170(7) 0.0012(6) 0.0001(6) -0.0026(6)
C4 0.0246(9) 0.0177(8) 0.0262(8) -0.0053(7) -0.0049(7) 0.0018(7)
C5 0.0618(14) 0.0296(10) 0.0254(9) -0.0026(8) -0.0089(9) -0.0006(9)
C6 0.0270(10) 0.0362(11) 0.0531(12) -0.0181(10) -0.0035(9) -0.0036(8)
C7 0.0252(9) 0.0234(8) 0.0282(9) -0.0055(7) -0.0088(7) 0.0074(7)
C8 0.0210(9) 0.0420(11) 0.0461(11) -0.0017(9) -0.0023(8) 0.0056(8)
C9 0.0465(13) 0.0461(12) 0.0372(11) 0.0147(10) -0.0011(9) 0.0154(10)
C10 0.0258(10) 0.0413(11) 0.0531(13) -0.0225(10) -0.0175(9) 0.0104(8)
C11 0.0249(12) 0.0789(18) 0.105(2) -0.0423(17) -0.0114(13) -0.0073(12)
C12 0.0719(18) 0.0675(17) 0.0601(16) 0.0027(14) -0.0340(14) 0.0242(15)
C13 0.0272(9) 0.0224(8) 0.0279(9) -0.0099(7) -0.0034(7) 0.0026(7)
C14 0.0319(10) 0.0394(10) 0.0373(10) -0.0119(9) 0.0073(8) 0.0043(8)
C15 0.0427(11) 0.0247(9) 0.0373(10) -0.0053(8) -0.0071(9) -0.0003(8)
C21 0.0175(8) 0.0190(8) 0.0210(8) 0.0007(6) -0.0004(6) 0.0016(6)
C22 0.0184(8) 0.0201(8) 0.0186(8) 0.0007(6) -0.0015(6) -0.0022(6)
C23 0.0191(8) 0.0188(8) 0.0201(8) -0.0002(6) -0.0031(6) 0.0007(6)
C24 0.0209(9) 0.0248(9) 0.0313(9) 0.0053(7) 0.0069(7) 0.0057(7)
C25 0.0360(11) 0.0451(11) 0.0295(10) 0.0051(9) 0.0080(8) 0.0087(9)
C26 0.0217(9) 0.0300(10) 0.0542(12) 0.0067(9) 0.0085(8) 0.0026(8)
C27 0.0257(9) 0.0181(8) 0.0317(9) 0.0055(7) 0.0047(7) 0.0020(7)
C28 0.0347(11) 0.0350(10) 0.0408(11) 0.0133(9) -0.0024(9) 0.0056(8)
C29 0.0473(12) 0.0211(9) 0.0476(12) -0.0012(8) 0.0079(10) -0.0011(8)
C30 0.0228(9) 0.0212(8) 0.0339(9) 0.0025(7) 0.0066(7) 0.0037(7)
C31 0.0237(10) 0.0375(10) 0.0431(11) 0.0067(9) 0.0026(8) 0.0039(8)
C32 0.0370(11) 0.0318(10) 0.0368(11) -0.0013(8) 0.0119(8) 0.0062(8)
C33 0.0250(9) 0.0239(9) 0.0393(10) 0.0049(8) 0.0085(8) -0.0032(7)
C34 0.0521(13) 0.0271(9) 0.0328(10) 0.0063(8) 0.0098(9) -0.0005(9)
C35 0.0300(10) 0.0279(10) 0.0493(12) 0.0004(9) -0.0037(9) -0.0077(8)
C99 0.0523(15) 0.0719(18) 0.0592(16) 0.0008(14) 0.0031(12) 0.0147(13)
B1 0.0332(12) 0.0307(11) 0.0350(11) -0.0068(9) 0.0018(9) 0.0034(9)
B2 0.0305(12) 0.0375(12) 0.0383(12) -0.0089(10) -0.0101(9) 0.0071(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.8847(16) . ?
Se1 C21 1.8773(16) . ?
Cl1 C99 1.748(3) . ?
Cl2 C99 1.764(3) . ?
F1 B1 1.374(3) . ?
F2 B1 1.381(3) . ?
F3 B1 1.401(3) . ?
F4 B1 1.394(3) . ?
F5 B2 1.391(3) . ?
F6 B2 1.385(3) . ?
F7 B2 1.378(2) . ?
F8 B2 1.374(3) . ?
N1 C3 1.306(2) . ?
N1 C4 1.493(2) . ?
N1 C7 1.489(2) . ?
N2 C2 1.303(2) . ?
N2 C10 1.484(2) . ?
N2 C13 1.491(2) . ?
N3 C22 1.307(2) . ?
N3 C24 1.493(2) . ?
N3 C27 1.487(2) . ?
N4 C23 1.308(2) . ?
N4 C30 1.488(2) . ?
N4 C33 1.486(2) . ?
C1 C2 1.375(2) . ?
C1 C3 1.376(2) . ?
C2 C3 1.420(2) . ?
C4 C5 1.513(3) . ?
C4 C6 1.513(3) . ?
C7 C8 1.510(3) . ?
C7 C9 1.515(3) . ?
C10 C11 1.519(3) . ?
C10 C12 1.513(4) . ?
C13 C14 1.518(3) . ?
C13 C15 1.517(3) . ?
C21 C22 1.375(2) . ?
C21 C23 1.368(2) . ?
C22 C23 1.417(2) . ?
C24 C25 1.519(3) . ?
C24 C26 1.519(3) . ?
C27 C28 1.523(3) . ?
C27 C29 1.520(3) . ?
C30 C31 1.521(3) . ?
C30 C32 1.521(3) . ?
C33 C34 1.518(3) . ?
C33 C35 1.518(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Se1 C1 97.30(7) . . ?
C3 N1 C4 120.45(13) . . ?
C3 N1 C7 120.06(13) . . ?
C7 N1 C4 119.18(13) . . ?
C2 N2 C10 121.56(14) . . ?
C2 N2 C13 119.24(14) . . ?
C10 N2 C13 119.00(14) . . ?
C22 N3 C24 118.47(14) . . ?
C22 N3 C27 122.38(14) . . ?
C27 N3 C24 119.14(13) . . ?
C23 N4 C30 117.02(14) . . ?
C23 N4 C33 122.90(14) . . ?
C33 N4 C30 120.05(13) . . ?
C2 C1 Se1 148.32(13) . . ?
C2 C1 C3 62.17(11) . . ?
C3 C1 Se1 147.26(13) . . ?
N2 C2 C1 150.24(16) . . ?
N2 C2 C3 150.82(16) . . ?
C1 C2 C3 58.94(11) . . ?
N1 C3 C1 152.14(16) . . ?
N1 C3 C2 148.93(15) . . ?
C1 C3 C2 58.89(11) . . ?
N1 C4 C5 110.68(14) . . ?
N1 C4 C6 111.50(14) . . ?
C5 C4 C6 112.38(17) . . ?
N1 C7 C8 112.03(15) . . ?
N1 C7 C9 109.87(15) . . ?
C8 C7 C9 112.55(16) . . ?
N2 C10 C11 110.40(19) . . ?
N2 C10 C12 110.42(18) . . ?
C12 C10 C11 113.6(2) . . ?
N2 C13 C14 109.96(14) . . ?
N2 C13 C15 110.67(14) . . ?
C15 C13 C14 113.37(16) . . ?
C22 C21 Se1 147.74(13) . . ?
C23 C21 Se1 149.96(13) . . ?
C23 C21 C22 62.21(12) . . ?
N3 C22 C21 148.23(16) . . ?
N3 C22 C23 153.11(16) . . ?
C21 C22 C23 58.66(11) . . ?
N4 C23 C21 145.96(16) . . ?
N4 C23 C22 154.83(16) . . ?
C21 C23 C22 59.13(11) . . ?
N3 C24 C25 109.76(15) . . ?
N3 C24 C26 111.87(15) . . ?
C25 C24 C26 112.92(16) . . ?
N3 C27 C28 110.44(14) . . ?
N3 C27 C29 111.52(15) . . ?
C29 C27 C28 112.50(16) . . ?
N4 C30 C31 110.85(15) . . ?
N4 C30 C32 110.83(14) . . ?
C31 C30 C32 112.83(16) . . ?
N4 C33 C34 110.33(15) . . ?
N4 C33 C35 110.84(15) . . ?
C34 C33 C35 114.15(16) . . ?
Cl1 C99 Cl2 111.57(16) . . ?
F1 B1 F2 111.54(19) . . ?
F1 B1 F3 109.60(18) . . ?
F1 B1 F4 109.70(18) . . ?
F2 B1 F3 109.57(16) . . ?
F2 B1 F4 108.54(17) . . ?
F4 B1 F3 107.80(17) . . ?
F6 B2 F5 107.41(18) . . ?
F7 B2 F5 110.37(18) . . ?
F7 B2 F6 109.35(19) . . ?
F8 B2 F5 109.39(19) . . ?
F8 B2 F6 110.1(2) . . ?
F8 B2 F7 110.21(18) . . ?

# Attachment '7461final.cif'

data_7461sadabs
_database_code_depnum_ccdc_archive 'CCDC 895894'
_audit_block_code                AVM-AB-992-03
_audit_creation_date             2011-07-15
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_compound_source        'dichloromethane, pentane'
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C30 H56 N4 S, 0.5(C2 F6 O6 S2), C F3 O3 S'
_chemical_formula_sum            'C32 H56 F6 N4 O6 S3'
_chemical_formula_weight         802.99
_chemical_absolute_configuration rmad

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'p 2ac 2ab'
_symmetry_Int_Tables_number      19

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   10.1055(15)
_cell_length_b                   16.1466(18)
_cell_length_c                   25.670(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4188.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    125549

_cell_measurement_temperature    150
_cell_measurement_theta_max      33.0996
_cell_measurement_theta_min      2.6454
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.96020
_exptl_absorpt_correction_T_min  0.93577

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.1320
1.00 0.00 0.00 0.1120
0.00 1.00 2.00 0.1700
0.00 -1.00 -2.00 0.1290
0.00 1.00 -3.00 0.0800
0.00 -1.00 2.00 0.0900
0.00 1.00 0.00 0.1310
-4.00 -5.00 -10.00 0.1420

_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.170
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            114197
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         2.64

_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_standards_number         0
_reflns_number_gt                13682
_reflns_number_total             15887
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         15887
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+3.1867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1369

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.8931 and 0.9876 (SADABS).

Highest peak ?
Deepest hole ?

;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.35524(5) 0.62567(3) 0.434575(17) 0.01926(8) Uani 1 1 d . . .
S2 S 0.49634(5) 0.24924(4) 0.67785(2) 0.02801(10) Uani 1 1 d . . .
S3A S 0.11535(13) 0.58975(8) 0.56097(5) 0.0245(3) Uiso 0.50 1 d P A 1
S3B S 0.09684(12) 0.57515(8) 0.55496(5) 0.0209(3) Uiso 0.50 1 d P B 2
F1 F 0.6285(2) 0.12671(12) 0.72019(9) 0.0661(6) Uani 1 1 d . . .
F2 F 0.5762(2) 0.22353(14) 0.77383(6) 0.0562(5) Uani 1 1 d . . .
F3 F 0.73345(16) 0.24036(15) 0.71877(8) 0.0583(5) Uani 1 1 d . . .
F4A F 0.0372(4) 0.6264(2) 0.65555(14) 0.0441(8) Uiso 0.50 1 d P A 1
F4B F -0.0043(3) 0.60571(19) 0.64823(12) 0.0330(6) Uiso 0.50 1 d P B 2
F5A F 0.1460(5) 0.7122(3) 0.6145(2) 0.0736(12) Uiso 0.50 1 d P A 1
F5B F 0.1850(6) 0.6744(4) 0.6378(2) 0.0850(15) Uiso 0.50 1 d P B 2
F6A F -0.0545(4) 0.6941(2) 0.59064(14) 0.0448(7) Uiso 0.50 1 d P A 1
F6B F 0.0069(5) 0.7185(3) 0.60231(19) 0.0684(11) Uiso 0.50 1 d P B 2
O1 O 0.3775(2) 0.20355(14) 0.68935(11) 0.0572(6) Uani 1 1 d . . .
O2 O 0.4889(2) 0.33520(11) 0.69154(8) 0.0406(4) Uani 1 1 d . . .
O3 O 0.5579(2) 0.23197(16) 0.62879(8) 0.0579(7) Uani 1 1 d . . .
O4A O 0.2223(4) 0.5404(2) 0.58279(13) 0.0273(7) Uiso 0.50 1 d P A 1
O4B O 0.1893(4) 0.5215(2) 0.57597(13) 0.0254(7) Uiso 0.50 1 d P B 2
O5A O 0.1719(4) 0.6445(2) 0.52263(15) 0.0352(8) Uiso 0.50 1 d P A 1
O5B O 0.1334(3) 0.6268(2) 0.51242(13) 0.0269(6) Uiso 0.50 1 d P B 2
O6A O -0.0238(7) 0.5567(4) 0.5433(3) 0.0690(16) Uiso 0.50 1 d P A 1
O6B O -0.0116(6) 0.5261(3) 0.5526(2) 0.0544(12) Uiso 0.50 1 d P B 2
N1 N 0.37037(15) 0.61879(10) 0.28253(6) 0.0177(3) Uani 1 1 d . . .
N2 N 0.65545(16) 0.52237(10) 0.35510(6) 0.0192(3) Uani 1 1 d . . .
N3 N 0.53209(16) 0.55813(9) 0.56606(6) 0.0200(3) Uani 1 1 d . . .
N4 N 0.34809(16) 0.39656(9) 0.49369(6) 0.0181(3) Uani 1 1 d . . .
C1 C 0.43809(17) 0.59691(11) 0.37859(6) 0.0152(3) Uani 1 1 d . . .
C2 C 0.43441(16) 0.59722(10) 0.32479(7) 0.0153(3) Uani 1 1 d . . .
C3 C 0.54262(17) 0.56190(10) 0.35223(6) 0.0154(3) Uani 1 1 d . . .
C4 C 0.23820(18) 0.65912(12) 0.28830(7) 0.0195(3) Uani 1 1 d . . .
H4 H 0.2059 0.6718 0.2532 0.023 Uiso 1 1 calc R . .
C5 C 0.1391(2) 0.60010(16) 0.31318(10) 0.0346(5) Uani 1 1 d . . .
H5A H 0.1343 0.5501 0.2930 0.052 Uiso 1 1 calc R . .
H5B H 0.0535 0.6258 0.3142 0.052 Uiso 1 1 calc R . .
H5C H 0.1670 0.5871 0.3480 0.052 Uiso 1 1 calc R . .
C6 C 0.2489(2) 0.74055(14) 0.31761(8) 0.0281(4) Uani 1 1 d . . .
H6A H 0.2694 0.7298 0.3535 0.042 Uiso 1 1 calc R . .
H6B H 0.1662 0.7697 0.3154 0.042 Uiso 1 1 calc R . .
H6C H 0.3177 0.7737 0.3025 0.042 Uiso 1 1 calc R . .
C7 C 0.4216(2) 0.60382(15) 0.22936(7) 0.0267(4) Uani 1 1 d . . .
H7 H 0.5063 0.5748 0.2327 0.032 Uiso 1 1 calc R . .
C8 C 0.4478(3) 0.68579(19) 0.20177(10) 0.0404(6) Uani 1 1 d . . .
H8A H 0.3656 0.7143 0.1963 0.061 Uiso 1 1 calc R . .
H8B H 0.4892 0.6753 0.1688 0.061 Uiso 1 1 calc R . .
H8C H 0.5051 0.7194 0.2228 0.061 Uiso 1 1 calc R . .
C9 C 0.3282(3) 0.54823(17) 0.19886(10) 0.0415(6) Uani 1 1 d . . .
H9A H 0.3150 0.4974 0.2176 0.062 Uiso 1 1 calc R . .
H9B H 0.3659 0.5364 0.1653 0.062 Uiso 1 1 calc R . .
H9C H 0.2448 0.5758 0.1944 0.062 Uiso 1 1 calc R . .
C10 C 0.7252(2) 0.49233(18) 0.30773(9) 0.0358(6) Uani 1 1 d . . .
H10 H 0.8047 0.4631 0.3195 0.043 Uiso 1 1 calc R . .
C11 C 0.7712(3) 0.5649(3) 0.27461(11) 0.0533(9) Uani 1 1 d . . .
H11A H 0.6962 0.5978 0.2647 0.080 Uiso 1 1 calc R . .
H11B H 0.8147 0.5444 0.2439 0.080 Uiso 1 1 calc R . .
H11C H 0.8318 0.5983 0.2943 0.080 Uiso 1 1 calc R . .
C12 C 0.6402(4) 0.4297(2) 0.27883(12) 0.0558(9) Uani 1 1 d . . .
H12A H 0.6247 0.3826 0.3008 0.084 Uiso 1 1 calc R . .
H12B H 0.6851 0.4123 0.2477 0.084 Uiso 1 1 calc R . .
H12C H 0.5572 0.4547 0.2697 0.084 Uiso 1 1 calc R . .
C13 C 0.71955(19) 0.51394(13) 0.40723(7) 0.0216(3) Uani 1 1 d . . .
H13 H 0.6602 0.5391 0.4329 0.026 Uiso 1 1 calc R . .
C14 C 0.8489(2) 0.56129(17) 0.40893(10) 0.0341(5) Uani 1 1 d . . .
H14A H 0.9097 0.5378 0.3842 0.051 Uiso 1 1 calc R . .
H14B H 0.8860 0.5577 0.4433 0.051 Uiso 1 1 calc R . .
H14C H 0.8331 0.6183 0.4003 0.051 Uiso 1 1 calc R . .
C15 C 0.7364(3) 0.42302(16) 0.42200(11) 0.0412(6) Uani 1 1 d . . .
H15A H 0.6520 0.3958 0.4207 0.062 Uiso 1 1 calc R . .
H15B H 0.7718 0.4192 0.4566 0.062 Uiso 1 1 calc R . .
H15C H 0.7959 0.3969 0.3979 0.062 Uiso 1 1 calc R . .
C16 C 0.40902(18) 0.55008(11) 0.47751(6) 0.0160(3) Uani 1 1 d . . .
C17 C 0.46558(17) 0.53397(11) 0.52541(6) 0.0159(3) Uani 1 1 d . . .
C18 C 0.39376(17) 0.47162(11) 0.49774(6) 0.0151(3) Uani 1 1 d . . .
C19 C 0.5893(2) 0.64351(12) 0.56703(8) 0.0246(4) Uani 1 1 d . . .
H19 H 0.6453 0.6475 0.5981 0.030 Uiso 1 1 calc R . .
C20 C 0.4821(3) 0.70842(14) 0.57211(11) 0.0395(6) Uani 1 1 d . . .
H20A H 0.4220 0.7039 0.5433 0.059 Uiso 1 1 calc R . .
H20B H 0.5215 0.7625 0.5722 0.059 Uiso 1 1 calc R . .
H20C H 0.4347 0.7001 0.6041 0.059 Uiso 1 1 calc R . .
C21 C 0.6779(3) 0.65801(15) 0.51985(9) 0.0319(5) Uani 1 1 d . . .
H21A H 0.7441 0.6154 0.5182 0.048 Uiso 1 1 calc R . .
H21B H 0.7201 0.7110 0.5229 0.048 Uiso 1 1 calc R . .
H21C H 0.6254 0.6567 0.4887 0.048 Uiso 1 1 calc R . .
C22 C 0.5507(2) 0.50141(13) 0.61142(7) 0.0235(4) Uani 1 1 d . . .
H22 H 0.4941 0.4530 0.6055 0.028 Uiso 1 1 calc R . .
C23 C 0.6920(3) 0.4704(2) 0.61401(12) 0.0498(8) Uani 1 1 d . . .
H23A H 0.7174 0.4487 0.5806 0.075 Uiso 1 1 calc R . .
H23B H 0.6985 0.4275 0.6398 0.075 Uiso 1 1 calc R . .
H23C H 0.7496 0.5153 0.6233 0.075 Uiso 1 1 calc R . .
C24 C 0.5035(3) 0.54208(15) 0.66135(8) 0.0347(5) Uani 1 1 d . . .
H24A H 0.5606 0.5876 0.6698 0.052 Uiso 1 1 calc R . .
H24B H 0.5051 0.5023 0.6892 0.052 Uiso 1 1 calc R . .
H24C H 0.4148 0.5620 0.6567 0.052 Uiso 1 1 calc R . .
C25 C 0.37505(19) 0.33323(11) 0.53452(8) 0.0209(3) Uani 1 1 d . . .
H25 H 0.4445 0.3553 0.5573 0.025 Uiso 1 1 calc R . .
C26 C 0.4274(3) 0.25386(17) 0.51031(11) 0.0434(6) Uani 1 1 d . . .
H26A H 0.3589 0.2283 0.4900 0.065 Uiso 1 1 calc R . .
H26B H 0.4550 0.2166 0.5374 0.065 Uiso 1 1 calc R . .
H26C H 0.5014 0.2665 0.4883 0.065 Uiso 1 1 calc R . .
C27 C 0.2537(2) 0.31927(16) 0.56764(10) 0.0346(5) Uani 1 1 d . . .
H27A H 0.2284 0.3704 0.5839 0.052 Uiso 1 1 calc R . .
H27B H 0.2730 0.2788 0.5940 0.052 Uiso 1 1 calc R . .
H27C H 0.1826 0.2997 0.5461 0.052 Uiso 1 1 calc R . .
C28 C 0.26157(19) 0.37538(12) 0.44825(7) 0.0218(3) Uani 1 1 d . . .
H28 H 0.2290 0.3189 0.4538 0.026 Uiso 1 1 calc R . .
C29 C 0.1412(2) 0.43181(14) 0.44532(10) 0.0310(4) Uani 1 1 d . . .
H29A H 0.0923 0.4283 0.4773 0.047 Uiso 1 1 calc R . .
H29B H 0.0858 0.4149 0.4169 0.047 Uiso 1 1 calc R . .
H29C H 0.1696 0.4879 0.4399 0.047 Uiso 1 1 calc R . .
C30 C 0.3418(3) 0.37467(17) 0.39803(8) 0.0337(5) Uani 1 1 d . . .
H30A H 0.3768 0.4290 0.3917 0.051 Uiso 1 1 calc R . .
H30B H 0.2859 0.3587 0.3695 0.051 Uiso 1 1 calc R . .
H30C H 0.4134 0.3359 0.4012 0.051 Uiso 1 1 calc R . .
C31 C 0.6144(3) 0.20776(16) 0.72502(10) 0.0345(5) Uani 1 1 d . . .
C32A C 0.0869(7) 0.6590(4) 0.6167(3) 0.0423(13) Uiso 0.50 1 d P B 2
C32B C 0.0501(5) 0.6487(3) 0.60643(19) 0.0266(9) Uiso 0.50 1 d P A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.02370(19) 0.01935(17) 0.01472(16) 0.00395(14) 0.00373(15) 0.00825(16)
S2 0.0275(2) 0.0277(2) 0.0288(2) -0.00447(19) 0.00208(19) 0.0064(2)
F1 0.0847(15) 0.0421(9) 0.0715(13) 0.0115(9) 0.0051(11) 0.0322(10)
F2 0.0596(11) 0.0815(14) 0.0275(7) 0.0061(8) 0.0092(7) 0.0210(10)
F3 0.0265(7) 0.0907(15) 0.0576(11) -0.0042(11) -0.0014(7) 0.0015(9)
O1 0.0350(10) 0.0462(12) 0.0904(18) -0.0034(12) -0.0045(11) -0.0100(9)
O2 0.0475(11) 0.0256(7) 0.0486(10) 0.0028(7) 0.0150(9) 0.0095(8)
O3 0.0640(14) 0.0817(17) 0.0279(9) -0.0083(10) 0.0025(9) 0.0396(13)
N1 0.0169(6) 0.0220(7) 0.0142(6) -0.0010(5) -0.0031(5) 0.0050(5)
N2 0.0173(7) 0.0232(7) 0.0170(6) 0.0010(5) -0.0010(5) 0.0088(6)
N3 0.0264(7) 0.0177(6) 0.0159(6) 0.0008(5) -0.0046(6) -0.0037(5)
N4 0.0186(7) 0.0161(6) 0.0197(6) 0.0012(5) -0.0044(5) -0.0030(5)
C1 0.0150(7) 0.0169(7) 0.0138(6) 0.0013(5) -0.0008(5) 0.0019(6)
C2 0.0148(7) 0.0162(7) 0.0147(7) -0.0002(5) -0.0014(5) 0.0020(5)
C3 0.0153(7) 0.0164(7) 0.0146(7) 0.0024(5) -0.0013(5) 0.0013(5)
C4 0.0151(7) 0.0245(8) 0.0188(8) -0.0007(6) -0.0048(6) 0.0050(6)
C5 0.0199(9) 0.0434(12) 0.0404(12) 0.0082(10) -0.0049(8) -0.0036(9)
C6 0.0316(10) 0.0269(9) 0.0257(9) -0.0039(8) -0.0075(8) 0.0126(8)
C7 0.0273(9) 0.0392(11) 0.0135(7) -0.0022(7) -0.0014(6) 0.0133(8)
C8 0.0365(12) 0.0581(16) 0.0266(11) 0.0125(11) 0.0054(9) 0.0037(12)
C9 0.0567(16) 0.0416(13) 0.0262(10) -0.0161(9) -0.0150(11) 0.0145(12)
C10 0.0290(11) 0.0551(15) 0.0233(9) -0.0072(9) -0.0003(8) 0.0248(11)
C11 0.0286(12) 0.103(3) 0.0279(11) 0.0153(14) 0.0111(9) 0.0060(15)
C12 0.074(2) 0.0465(15) 0.0473(15) -0.0257(13) -0.0200(15) 0.0304(16)
C13 0.0180(8) 0.0279(9) 0.0190(8) 0.0028(7) -0.0028(6) 0.0063(7)
C14 0.0220(9) 0.0463(13) 0.0341(11) 0.0035(9) -0.0083(8) -0.0009(9)
C15 0.0374(13) 0.0363(12) 0.0498(15) 0.0195(11) -0.0102(11) 0.0075(10)
C16 0.0190(7) 0.0158(7) 0.0131(6) 0.0016(5) -0.0001(6) 0.0000(6)
C17 0.0169(7) 0.0163(7) 0.0145(7) 0.0005(5) -0.0004(5) -0.0015(6)
C18 0.0146(7) 0.0166(7) 0.0141(6) 0.0010(5) -0.0004(5) 0.0000(5)
C19 0.0333(10) 0.0191(8) 0.0214(8) -0.0044(6) -0.0037(8) -0.0083(7)
C20 0.0528(15) 0.0223(9) 0.0436(13) -0.0070(9) 0.0054(12) 0.0007(10)
C21 0.0373(12) 0.0283(10) 0.0302(10) -0.0026(8) 0.0029(9) -0.0141(9)
C22 0.0301(9) 0.0239(8) 0.0167(7) 0.0041(6) -0.0056(7) -0.0029(7)
C23 0.0431(15) 0.0649(19) 0.0414(14) 0.0227(14) 0.0023(12) 0.0189(14)
C24 0.0517(14) 0.0342(11) 0.0183(8) 0.0023(8) -0.0010(9) -0.0060(11)
C25 0.0229(8) 0.0148(7) 0.0251(8) 0.0032(6) -0.0046(7) -0.0008(6)
C26 0.0626(18) 0.0269(10) 0.0409(13) 0.0067(10) 0.0087(12) 0.0200(12)
C27 0.0347(11) 0.0390(12) 0.0300(11) 0.0125(9) 0.0073(9) 0.0016(9)
C28 0.0194(8) 0.0216(8) 0.0245(8) -0.0008(7) -0.0055(6) -0.0055(7)
C29 0.0216(9) 0.0286(9) 0.0429(12) 0.0021(8) -0.0127(9) -0.0016(8)
C30 0.0363(11) 0.0420(12) 0.0227(9) -0.0081(9) -0.0011(8) -0.0118(10)
C31 0.0329(11) 0.0388(12) 0.0317(11) 0.0026(9) 0.0062(9) 0.0102(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7269(17) . ?
S1 C16 1.7321(17) . ?
S2 O1 1.440(2) . ?
S2 O2 1.4338(19) . ?
S2 O3 1.432(2) . ?
S2 C31 1.827(3) . ?
S3A O4A 1.455(4) . ?
S3A O5A 1.440(4) . ?
S3A O6A 1.571(7) . ?
S3A C32B 1.644(5) . ?
S3B O4B 1.384(4) . ?
S3B O5B 1.423(3) . ?
S3B O6B 1.353(6) . ?
S3B C32A 2.088(7) . ?
F1 C31 1.322(3) . ?
F2 C31 1.336(3) . ?
F3 C31 1.323(3) . ?
F4A C32B 1.317(6) . ?
F4B C32A 1.499(8) . ?
F5A C32B 1.426(7) . ?
F5B C32A 1.156(9) . ?
F6A C32B 1.349(6) . ?
F6B C32A 1.310(8) . ?
N1 C2 1.310(2) . ?
N1 C4 1.493(2) . ?
N1 C7 1.480(2) . ?
N2 C3 1.309(2) . ?
N2 C10 1.487(3) . ?
N2 C13 1.493(2) . ?
N3 C17 1.301(2) . ?
N3 C19 1.495(2) . ?
N3 C22 1.493(2) . ?
N4 C18 1.301(2) . ?
N4 C25 1.489(2) . ?
N4 C28 1.497(2) . ?
C1 C2 1.382(2) . ?
C1 C3 1.376(2) . ?
C2 C3 1.420(2) . ?
C4 C5 1.523(3) . ?
C4 C6 1.519(3) . ?
C7 C8 1.524(4) . ?
C7 C9 1.520(3) . ?
C10 C11 1.521(4) . ?
C10 C12 1.520(4) . ?
C13 C14 1.515(3) . ?
C13 C15 1.526(3) . ?
C16 C17 1.381(2) . ?
C16 C18 1.378(2) . ?
C17 C18 1.430(2) . ?
C19 C20 1.513(3) . ?
C19 C21 1.524(3) . ?
C22 C23 1.515(4) . ?
C22 C24 1.517(3) . ?
C25 C26 1.519(3) . ?
C25 C27 1.509(3) . ?
C28 C29 1.522(3) . ?
C28 C30 1.523(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C16 100.83(8) . . ?
O1 S2 C31 102.75(14) . . ?
O2 S2 O1 113.73(13) . . ?
O2 S2 C31 103.09(13) . . ?
O3 S2 O1 116.27(16) . . ?
O3 S2 O2 115.26(14) . . ?
O3 S2 C31 103.18(12) . . ?
O4A S3A O6A 126.2(3) . . ?
O4A S3A C32B 110.0(2) . . ?
O5A S3A O4A 107.7(2) . . ?
O5A S3A O6A 111.5(3) . . ?
O5A S3A C32B 106.8(2) . . ?
O6A S3A C32B 92.4(3) . . ?
O4B S3B O5B 119.4(2) . . ?
O4B S3B C32A 98.2(3) . . ?
O5B S3B C32A 102.4(2) . . ?
O6B S3B O4B 101.4(3) . . ?
O6B S3B O5B 121.2(3) . . ?
O6B S3B C32A 112.1(3) . . ?
C2 N1 C4 118.39(14) . . ?
C2 N1 C7 123.19(15) . . ?
C7 N1 C4 118.41(14) . . ?
C3 N2 C10 121.73(16) . . ?
C3 N2 C13 118.23(15) . . ?
C10 N2 C13 119.85(15) . . ?
C17 N3 C19 119.32(15) . . ?
C17 N3 C22 120.42(15) . . ?
C22 N3 C19 120.25(15) . . ?
C18 N4 C25 121.24(15) . . ?
C18 N4 C28 118.82(15) . . ?
C25 N4 C28 119.87(14) . . ?
C2 C1 S1 144.87(14) . . ?
C3 C1 S1 153.12(14) . . ?
C3 C1 C2 62.01(12) . . ?
N1 C2 C1 147.34(16) . . ?
N1 C2 C3 153.84(17) . . ?
C1 C2 C3 58.80(12) . . ?
N2 C3 C1 147.29(17) . . ?
N2 C3 C2 153.45(17) . . ?
C1 C3 C2 59.19(12) . . ?
N1 C4 C5 110.91(16) . . ?
N1 C4 C6 111.30(15) . . ?
C6 C4 C5 112.38(18) . . ?
N1 C7 C8 110.34(18) . . ?
N1 C7 C9 110.76(19) . . ?
C9 C7 C8 112.42(19) . . ?
N2 C10 C11 110.5(2) . . ?
N2 C10 C12 110.4(2) . . ?
C12 C10 C11 114.4(2) . . ?
N2 C13 C14 110.75(17) . . ?
N2 C13 C15 111.02(18) . . ?
C14 C13 C15 112.47(18) . . ?
C17 C16 S1 146.04(14) . . ?
C18 C16 S1 148.50(15) . . ?
C18 C16 C17 62.45(12) . . ?
N3 C17 C16 150.64(17) . . ?
N3 C17 C18 150.66(17) . . ?
C16 C17 C18 58.68(12) . . ?
N4 C18 C16 150.03(16) . . ?
N4 C18 C17 151.10(16) . . ?
C16 C18 C17 58.87(12) . . ?
N3 C19 C20 111.28(18) . . ?
N3 C19 C21 110.83(16) . . ?
C20 C19 C21 112.50(19) . . ?
N3 C22 C23 110.84(18) . . ?
N3 C22 C24 110.71(17) . . ?
C23 C22 C24 113.7(2) . . ?
N4 C25 C26 110.79(17) . . ?
N4 C25 C27 110.51(16) . . ?
C27 C25 C26 112.8(2) . . ?
N4 C28 C29 111.62(16) . . ?
N4 C28 C30 110.49(16) . . ?
C29 C28 C30 112.85(19) . . ?
F1 C31 S2 111.8(2) . . ?
F1 C31 F2 107.9(2) . . ?
F1 C31 F3 106.5(2) . . ?
F2 C31 S2 111.30(17) . . ?
F3 C31 S2 111.56(18) . . ?
F3 C31 F2 107.5(2) . . ?
F4B C32A S3B 93.8(4) . . ?
F5B C32A S3B 117.0(5) . . ?
F5B C32A F4B 113.5(6) . . ?
F5B C32A F6B 120.3(7) . . ?
F6B C32A S3B 106.9(5) . . ?
F6B C32A F4B 101.2(5) . . ?
F4A C32B S3A 124.1(4) . . ?
F4A C32B F5A 97.2(4) . . ?
F4A C32B F6A 111.0(4) . . ?
F5A C32B S3A 104.2(4) . . ?
F6A C32B S3A 114.6(4) . . ?
F6A C32B F5A 100.7(4) . . ?

# Attachment '7509final.cif'

data_7509sadabs
_database_code_depnum_ccdc_archive 'CCDC 895895'

_audit_creation_date             2011-08-29
_audit_block_code                PTA-PC-037-01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Title
;
_chemical_name_common            Title

_chemical_melting_point          ?
_chemical_compound_source        dichlormethane,diethylether
_chemical_formula_moiety         'C30H56N4Te,0.5(C2F6O6S2),0.5(C2H4Cl4),C F3O3S'
_chemical_formula_sum            'C33 H58 Cl2 F6 N4 O6 S2 Te'
_chemical_formula_weight         983.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   'p b c a'
_symmetry_space_group_name_Hall  '-p 2ac 2ab'
_symmetry_Int_Tables_number      61

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.536(2)
_cell_length_b                   18.1269(15)
_cell_length_c                   32.831(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9246.1(18)
_cell_formula_units_Z            8

_cell_measurement_temperature    100
_cell_measurement_reflns_used    186842
_cell_measurement_theta_min      2.6024
_cell_measurement_theta_max      33.0995

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0300
0.00 0.00 1.00 0.0300
-1.00 1.00 0.00 0.0900
1.00 0.00 0.00 0.0600
-1.00 2.00 0.00 0.1300
-1.00 -1.00 0.00 0.1000
1.00 -1.00 0.00 0.1000
1.00 2.00 0.00 0.1600
0.00 -1.00 0.00 0.1400

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4032
_exptl_absorpt_coefficient_mu    0.915

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.87843
_exptl_absorpt_correction_T_max  0.95392
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_reflns_number            164134
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         33.11
_reflns_number_total             17563
_reflns_number_gt                13988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.7970 and 1.0000 (SADABS).

Highest peak 2.38 at 0.5242 0.4112 0.1449 [ 0.36 A from CL2B ]
Deepest hole -2.06 at 0.5256 0.4398 0.1365 [ 0.42 A from CL2B ]

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+31.7920P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17563
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40351(16) 0.69752(15) 0.61553(8) 0.0165(5) Uani 1 1 d . . .
C2 C 0.44562(17) 0.74325(15) 0.58888(8) 0.0173(5) Uani 1 1 d . . .
C3 C 0.37616(16) 0.77036(15) 0.61257(8) 0.0167(4) Uani 1 1 d . . .
C4 C 0.3246(2) 0.89649(16) 0.60372(10) 0.0236(6) Uani 1 1 d . . .
H4 H 0.3716 0.8966 0.5838 0.028 Uiso 1 1 calc R . .
C5 C 0.3424(3) 0.95816(17) 0.63408(12) 0.0337(7) Uani 1 1 d . . .
H5A H 0.3485 1.0040 0.6198 0.051 Uiso 1 1 calc R . .
H5C H 0.3945 0.9476 0.6487 0.051 Uiso 1 1 calc R . .
H5B H 0.2954 0.9617 0.6529 0.051 Uiso 1 1 calc R . .
C6 C 0.2412(2) 0.9078(2) 0.58039(11) 0.0327(7) Uani 1 1 d . . .
H6C H 0.1934 0.9050 0.5989 0.049 Uiso 1 1 calc R . .
H6A H 0.2356 0.8702 0.5600 0.049 Uiso 1 1 calc R . .
H6B H 0.2419 0.9554 0.5676 0.049 Uiso 1 1 calc R . .
C7 C 0.26190(18) 0.81048(15) 0.65763(9) 0.0192(5) Uani 1 1 d . . .
H7 H 0.2310 0.8570 0.6619 0.023 Uiso 1 1 calc R . .
C8 C 0.3089(2) 0.79282(19) 0.69703(9) 0.0263(6) Uani 1 1 d . . .
H8A H 0.3388 0.7467 0.6942 0.039 Uiso 1 1 calc R . .
H8B H 0.2682 0.7893 0.7189 0.039 Uiso 1 1 calc R . .
H8C H 0.3496 0.8313 0.7029 0.039 Uiso 1 1 calc R . .
C9 C 0.19533(19) 0.75265(17) 0.64641(10) 0.0240(6) Uani 1 1 d . . .
H9A H 0.1703 0.7647 0.6205 0.036 Uiso 1 1 calc R . .
H9C H 0.1511 0.7515 0.6668 0.036 Uiso 1 1 calc R . .
H9B H 0.2225 0.7052 0.6448 0.036 Uiso 1 1 calc R . .
C10 C 0.5300(2) 0.82068(19) 0.54235(10) 0.0267(6) Uani 1 1 d . . .
H10 H 0.5810 0.8117 0.5255 0.032 Uiso 1 1 calc R . .
C11 C 0.5553(2) 0.8784(2) 0.57382(13) 0.0365(8) Uani 1 1 d . . .
H11A H 0.5694 0.9237 0.5603 0.055 Uiso 1 1 calc R . .
H11C H 0.6044 0.8613 0.5889 0.055 Uiso 1 1 calc R . .
H11B H 0.5081 0.8864 0.5922 0.055 Uiso 1 1 calc R . .
C12 C 0.4582(3) 0.8437(2) 0.51346(11) 0.0385(8) Uani 1 1 d . . .
H12B H 0.4050 0.8471 0.5282 0.058 Uiso 1 1 calc R . .
H12A H 0.4525 0.8077 0.4922 0.058 Uiso 1 1 calc R . .
H12C H 0.4717 0.8908 0.5017 0.058 Uiso 1 1 calc R . .
C13 C 0.5581(2) 0.68180(19) 0.55261(10) 0.0267(6) Uani 1 1 d . . .
H13 H 0.5340 0.6412 0.5687 0.032 Uiso 1 1 calc R . .
C14 C 0.5490(3) 0.6620(3) 0.50790(13) 0.0456(10) Uani 1 1 d . . .
H14A H 0.4891 0.6586 0.5010 0.068 Uiso 1 1 calc R . .
H14B H 0.5764 0.6154 0.5029 0.068 Uiso 1 1 calc R . .
H14C H 0.5758 0.6994 0.4915 0.068 Uiso 1 1 calc R . .
C15 C 0.6519(2) 0.6903(3) 0.56444(14) 0.0444(10) Uani 1 1 d . . .
H15B H 0.6779 0.7279 0.5480 0.067 Uiso 1 1 calc R . .
H15A H 0.6813 0.6444 0.5602 0.067 Uiso 1 1 calc R . .
H15C H 0.6557 0.7040 0.5926 0.067 Uiso 1 1 calc R . .
C16 C 0.51016(16) 0.57441(14) 0.65644(8) 0.0145(4) Uani 1 1 d . . .
C17 C 0.57565(16) 0.52214(15) 0.65755(8) 0.0156(4) Uani 1 1 d . . .
C18 C 0.58123(16) 0.58659(14) 0.68143(8) 0.0152(4) Uani 1 1 d . . .
C19 C 0.58890(19) 0.70160(15) 0.71872(9) 0.0193(5) Uani 1 1 d . . .
H19 H 0.6304 0.7244 0.7373 0.023 Uiso 1 1 calc R . .
C20 C 0.5821(2) 0.75114(17) 0.68136(10) 0.0292(7) Uani 1 1 d . . .
H20A H 0.5395 0.7317 0.6631 0.044 Uiso 1 1 calc R . .
H20B H 0.6368 0.7530 0.6678 0.044 Uiso 1 1 calc R . .
H20C H 0.5658 0.8000 0.6896 0.044 Uiso 1 1 calc R . .
C21 C 0.5043(2) 0.69450(18) 0.74147(10) 0.0275(6) Uani 1 1 d . . .
H21C H 0.4845 0.7426 0.7493 0.041 Uiso 1 1 calc R . .
H21B H 0.5126 0.6648 0.7654 0.041 Uiso 1 1 calc R . .
H21A H 0.4623 0.6716 0.7241 0.041 Uiso 1 1 calc R . .
C22 C 0.7088(2) 0.60471(17) 0.72338(10) 0.0264(6) Uani 1 1 d . . .
H22 H 0.7212 0.5557 0.7123 0.032 Uiso 1 1 calc R . .
C23 C 0.7797(2) 0.6560(2) 0.70912(13) 0.0379(9) Uani 1 1 d . . .
H23A H 0.7791 0.6589 0.6799 0.057 Uiso 1 1 calc R . .
H23B H 0.8344 0.6374 0.7181 0.057 Uiso 1 1 calc R . .
H23C H 0.7706 0.7043 0.7204 0.057 Uiso 1 1 calc R . .
C24 C 0.7044(3) 0.5973(2) 0.76943(12) 0.0381(9) Uani 1 1 d . . .
H24C H 0.6927 0.6446 0.7813 0.057 Uiso 1 1 calc R . .
H24B H 0.7584 0.5791 0.7795 0.057 Uiso 1 1 calc R . .
H24A H 0.6594 0.5634 0.7766 0.057 Uiso 1 1 calc R . .
C25 C 0.57299(19) 0.41939(17) 0.60978(10) 0.0236(6) Uani 1 1 d . . .
H25 H 0.6159 0.3828 0.6014 0.028 Uiso 1 1 calc R . .
C26 C 0.5597(3) 0.4713(2) 0.57415(10) 0.0327(7) Uani 1 1 d . . .
H26B H 0.5131 0.5045 0.5801 0.049 Uiso 1 1 calc R . .
H26A H 0.5461 0.4433 0.5502 0.049 Uiso 1 1 calc R . .
H26C H 0.6113 0.4991 0.5696 0.049 Uiso 1 1 calc R . .
C27 C 0.4913(2) 0.3774(2) 0.62127(12) 0.0347(8) Uani 1 1 d . . .
H27B H 0.4477 0.4117 0.6296 0.052 Uiso 1 1 calc R . .
H27C H 0.5037 0.3441 0.6433 0.052 Uiso 1 1 calc R . .
H27A H 0.4713 0.3499 0.5982 0.052 Uiso 1 1 calc R . .
C28 C 0.6889(2) 0.4314(2) 0.66525(12) 0.0322(8) Uani 1 1 d . . .
H28 H 0.6954 0.4581 0.6911 0.039 Uiso 1 1 calc R . .
C29 C 0.6817(4) 0.3496(2) 0.67570(18) 0.0646(17) Uani 1 1 d . . .
H29B H 0.6261 0.3399 0.6872 0.097 Uiso 1 1 calc R . .
H29C H 0.7256 0.3367 0.6950 0.097 Uiso 1 1 calc R . .
H29A H 0.6890 0.3208 0.6514 0.097 Uiso 1 1 calc R . .
C30 C 0.7656(2) 0.4505(4) 0.63954(15) 0.0608(16) Uani 1 1 d . . .
H30A H 0.7632 0.4234 0.6144 0.091 Uiso 1 1 calc R . .
H30C H 0.8174 0.4378 0.6539 0.091 Uiso 1 1 calc R . .
H30B H 0.7655 0.5024 0.6338 0.091 Uiso 1 1 calc R . .
C31 C 0.9699(2) 0.45851(19) 0.74178(11) 0.0312(7) Uani 1 1 d . . .
C32A C 0.7218(6) 0.3782(7) 0.4898(3) 0.044(2) Uani 0.50 1 d P A 1
C32B C 0.7528(6) 0.4080(6) 0.4940(3) 0.0354(17) Uani 0.50 1 d P B 2
C33A C 0.9822(7) 0.6682(6) 0.6083(3) 0.040(2) Uiso 0.50 1 d P C 2
H33A H 1.0071 0.6432 0.5850 0.049 Uiso 0.50 1 calc PR C 2
H33B H 1.0210 0.7083 0.6151 0.049 Uiso 0.50 1 calc PR C 2
C33B C 0.9813(8) 0.6477(7) 0.6014(4) 0.052(3) Uiso 0.50 1 d P D 1
H33C H 1.0027 0.6270 0.5761 0.062 Uiso 0.50 1 calc PR D 1
H33D H 1.0222 0.6839 0.6113 0.062 Uiso 0.50 1 calc PR D 1
Cl1A Cl 0.88752(16) 0.70902(15) 0.59115(7) 0.0398(5) Uiso 0.50 1 d P C 2
Cl1B Cl 0.8769(2) 0.68866(19) 0.59410(10) 0.0560(8) Uiso 0.50 1 d P D 1
Cl2A Cl 0.9876(2) 0.60640(18) 0.64852(10) 0.0647(7) Uiso 0.50 1 d P C 2
Cl2B Cl 0.9654(2) 0.5819(2) 0.63581(11) 0.0760(9) Uiso 0.50 1 d P D 1
F1 F 1.04261(16) 0.4456(2) 0.76097(9) 0.0603(8) Uani 1 1 d . . .
F2 F 0.97759(18) 0.42995(13) 0.70439(7) 0.0450(6) Uani 1 1 d . . .
F3 F 0.9636(2) 0.53164(13) 0.73762(9) 0.0647(9) Uani 1 1 d . . .
F4A F 0.6754(8) 0.4347(13) 0.4884(5) 0.063(5) Uani 0.50 1 d P A 1
F4B F 0.6813(12) 0.4438(14) 0.4886(5) 0.082(6) Uani 0.50 1 d P B 2
F6A F 0.6633(4) 0.3241(5) 0.48222(19) 0.087(3) Uani 0.50 1 d P A 1
F5B F 0.7478(17) 0.3670(15) 0.5301(8) 0.046(4) Uani 0.50 1 d P B 2
F5A F 0.7547(16) 0.3756(15) 0.5292(8) 0.050(5) Uani 0.50 1 d P A 1
F6B F 0.8089(4) 0.4624(3) 0.49444(16) 0.0529(14) Uani 0.50 1 d P B 2
N1 N 0.32483(15) 0.82322(13) 0.62409(8) 0.0185(4) Uani 1 1 d . . .
N2 N 0.50846(16) 0.74962(15) 0.56241(8) 0.0214(5) Uani 1 1 d . . .
N3 N 0.62373(15) 0.62826(13) 0.70703(7) 0.0180(4) Uani 1 1 d . . .
N4 N 0.60851(15) 0.45923(14) 0.64569(8) 0.0203(5) Uani 1 1 d . . .
O1 O 0.8975(2) 0.34548(14) 0.77238(9) 0.0462(8) Uani 1 1 d . . .
O2 O 0.80730(19) 0.4382(2) 0.74204(10) 0.0538(9) Uani 1 1 d . . .
O3 O 0.87725(15) 0.46195(12) 0.80650(7) 0.0250(4) Uani 1 1 d . . .
O4A O 0.8397(7) 0.2977(5) 0.4586(4) 0.048(2) Uani 0.50 1 d P A 1
O4B O 0.8648(5) 0.3231(6) 0.4604(3) 0.040(2) Uani 0.50 1 d P B 2
O5A O 0.8681(4) 0.4262(4) 0.46707(19) 0.0459(15) Uani 0.50 1 d P A 1
O5B O 0.7158(4) 0.2831(3) 0.46059(17) 0.0440(15) Uani 0.50 1 d P B 2
O6A O 0.7608(15) 0.3913(10) 0.4187(6) 0.0162(18) Uani 0.50 1 d P A 1
O6B O 0.7677(15) 0.3788(10) 0.4134(6) 0.0179(19) Uani 0.50 1 d P B 2
S1 S 0.87697(5) 0.42219(4) 0.76851(2) 0.02034(13) Uani 1 1 d . . .
S2A S 0.80820(12) 0.36963(11) 0.45335(5) 0.0256(3) Uani 0.50 1 d P A 1
S2B S 0.77491(11) 0.34104(9) 0.45357(5) 0.0200(3) Uani 0.50 1 d P B 2
Te1 Te 0.383011(10) 0.591522(9) 0.638191(5) 0.01494(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0132(10) 0.0185(11) 0.0178(11) 0.0030(9) 0.0024(8) 0.0005(9)
C2 0.0136(10) 0.0201(12) 0.0180(11) 0.0032(9) 0.0001(9) -0.0011(9)
C3 0.0132(10) 0.0183(11) 0.0185(11) 0.0044(9) 0.0002(9) -0.0014(9)
C4 0.0240(13) 0.0160(12) 0.0309(15) 0.0099(11) -0.0006(11) 0.0016(10)
C5 0.043(2) 0.0152(12) 0.043(2) 0.0043(13) -0.0063(16) -0.0022(13)
C6 0.0307(16) 0.0292(16) 0.0383(18) 0.0103(14) -0.0077(14) 0.0057(14)
C7 0.0172(11) 0.0166(12) 0.0239(13) 0.0017(10) 0.0042(10) 0.0038(9)
C8 0.0275(15) 0.0286(15) 0.0228(13) 0.0019(11) 0.0007(11) 0.0039(12)
C9 0.0189(12) 0.0224(13) 0.0306(15) 0.0014(11) 0.0040(10) -0.0006(10)
C10 0.0232(14) 0.0293(15) 0.0275(14) 0.0084(12) 0.0065(11) -0.0055(12)
C11 0.0258(16) 0.0318(17) 0.052(2) -0.0008(16) 0.0033(15) -0.0100(14)
C12 0.043(2) 0.047(2) 0.0260(16) 0.0122(15) 0.0027(15) -0.0011(17)
C13 0.0241(14) 0.0285(15) 0.0273(14) -0.0040(12) 0.0099(11) -0.0027(12)
C14 0.053(3) 0.047(2) 0.036(2) -0.0173(18) 0.0083(18) -0.006(2)
C15 0.0249(17) 0.053(2) 0.055(2) -0.016(2) 0.0011(16) 0.0092(17)
C16 0.0131(10) 0.0135(10) 0.0168(11) -0.0024(8) -0.0011(8) 0.0017(8)
C17 0.0126(10) 0.0159(11) 0.0184(11) -0.0049(9) -0.0012(8) 0.0006(8)
C18 0.0147(10) 0.0141(10) 0.0168(10) -0.0017(9) -0.0004(8) -0.0002(9)
C19 0.0213(12) 0.0130(11) 0.0237(12) -0.0068(9) -0.0038(10) 0.0001(9)
C20 0.0434(18) 0.0140(12) 0.0303(15) -0.0012(11) -0.0080(14) -0.0038(12)
C21 0.0255(14) 0.0240(14) 0.0329(16) -0.0092(12) 0.0029(12) 0.0004(11)
C22 0.0226(13) 0.0203(13) 0.0362(16) -0.0097(12) -0.0138(12) 0.0042(10)
C23 0.0178(13) 0.047(2) 0.049(2) -0.0174(18) -0.0047(14) -0.0036(14)
C24 0.047(2) 0.0299(17) 0.0374(18) -0.0002(14) -0.0245(16) 0.0003(16)
C25 0.0206(12) 0.0219(13) 0.0282(14) -0.0134(11) -0.0040(10) 0.0042(10)
C26 0.0417(19) 0.0343(17) 0.0221(14) -0.0113(13) -0.0030(13) 0.0037(15)
C27 0.0284(16) 0.0337(18) 0.0421(19) -0.0145(15) -0.0057(14) -0.0055(14)
C28 0.0251(15) 0.0305(16) 0.0410(18) -0.0179(14) -0.0151(13) 0.0149(13)
C29 0.083(4) 0.0273(19) 0.083(4) -0.019(2) -0.053(3) 0.027(2)
C30 0.0191(16) 0.111(5) 0.052(3) -0.033(3) -0.0056(16) 0.015(2)
C31 0.0374(18) 0.0276(15) 0.0287(16) -0.0075(13) 0.0088(13) -0.0132(13)
C32A 0.029(4) 0.078(8) 0.024(4) 0.010(4) 0.001(3) 0.009(4)
C32B 0.033(4) 0.047(5) 0.026(3) 0.003(3) -0.007(3) 0.016(4)
F1 0.0238(11) 0.100(2) 0.0565(16) -0.0231(16) 0.0054(11) -0.0087(13)
F2 0.0631(16) 0.0410(12) 0.0309(11) -0.0123(9) 0.0203(11) -0.0244(12)
F3 0.103(2) 0.0247(11) 0.0669(19) -0.0011(11) 0.0344(17) -0.0251(14)
F4A 0.036(4) 0.110(12) 0.042(7) 0.006(6) -0.002(4) 0.046(5)
F4B 0.117(11) 0.087(8) 0.042(7) 0.022(6) 0.037(6) 0.071(8)
F6A 0.055(4) 0.158(8) 0.047(3) 0.017(4) -0.003(3) -0.062(5)
F5B 0.050(6) 0.061(6) 0.026(7) 0.003(5) 0.005(4) -0.009(5)
F5A 0.047(7) 0.085(12) 0.019(5) 0.019(6) 0.005(5) 0.026(8)
F6B 0.081(4) 0.035(3) 0.042(3) -0.010(2) -0.015(3) -0.003(3)
N1 0.0157(10) 0.0153(10) 0.0245(11) 0.0060(9) 0.0017(8) 0.0028(8)
N2 0.0178(10) 0.0252(12) 0.0212(11) 0.0027(9) 0.0050(9) -0.0040(9)
N3 0.0173(10) 0.0146(9) 0.0221(10) -0.0056(8) -0.0066(8) 0.0001(8)
N4 0.0166(10) 0.0189(10) 0.0255(12) -0.0109(9) -0.0068(8) 0.0054(8)
O1 0.076(2) 0.0164(10) 0.0462(16) -0.0057(10) 0.0321(15) -0.0054(12)
O2 0.0322(14) 0.088(3) 0.0411(16) -0.0078(17) -0.0130(12) 0.0019(16)
O3 0.0285(11) 0.0217(10) 0.0249(10) -0.0064(8) 0.0036(9) -0.0013(9)
O4A 0.064(7) 0.045(5) 0.033(4) 0.007(4) -0.008(5) 0.029(4)
O4B 0.024(3) 0.071(7) 0.027(3) 0.003(4) -0.009(2) 0.020(3)
O5A 0.038(3) 0.059(4) 0.041(3) -0.001(3) -0.011(2) -0.017(3)
O5B 0.062(4) 0.041(3) 0.029(3) 0.017(2) -0.016(3) -0.025(3)
O6A 0.021(4) 0.013(5) 0.014(5) -0.006(3) -0.001(3) 0.009(3)
O6B 0.023(4) 0.016(6) 0.015(5) -0.007(3) -0.002(3) 0.009(4)
S1 0.0216(3) 0.0171(3) 0.0223(3) -0.0045(2) 0.0013(2) -0.0026(2)
S2A 0.0223(7) 0.0332(9) 0.0213(7) 0.0029(6) -0.0053(6) 0.0073(7)
S2B 0.0164(6) 0.0236(7) 0.0200(6) 0.0050(5) -0.0075(5) -0.0032(6)
Te1 0.01155(7) 0.01282(7) 0.02046(8) 0.00104(6) -0.00114(6) 0.00096(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.371(4) . y
C1 C3 1.390(4) . y
C1 Te1 2.085(3) . y
C2 N2 1.312(3) . y
C2 C3 1.418(4) . y
C3 N1 1.303(4) . y
C4 N1 1.487(4) . y
C4 C6 1.519(5) . y
C4 C5 1.523(5) . y
C4 H4 0.9800 . n
C5 H5A 0.9600 . n
C5 H5C 0.9600 . n
C5 H5B 0.9600 . n
C6 H6C 0.9600 . n
C6 H6A 0.9600 . n
C6 H6B 0.9600 . n
C7 N1 1.490(4) . y
C7 C9 1.518(4) . y
C7 C8 1.520(4) . y
C7 H7 0.9800 . n
C8 H8A 0.9600 . n
C8 H8B 0.9600 . n
C8 H8C 0.9600 . n
C9 H9A 0.9600 . n
C9 H9C 0.9600 . n
C9 H9B 0.9600 . n
C10 N2 1.485(4) . y
C10 C11 1.522(5) . y
C10 C12 1.523(5) . y
C10 H10 0.9800 . n
C11 H11A 0.9600 . n
C11 H11C 0.9600 . n
C11 H11B 0.9600 . n
C12 H12B 0.9600 . n
C12 H12A 0.9600 . n
C12 H12C 0.9600 . n
C13 N2 1.487(4) . y
C13 C15 1.515(5) . y
C13 C14 1.518(5) . y
C13 H13 0.9800 . n
C14 H14A 0.9600 . n
C14 H14B 0.9600 . n
C14 H14C 0.9600 . n
C15 H15B 0.9600 . n
C15 H15A 0.9600 . n
C15 H15C 0.9600 . n
C16 C17 1.391(4) . y
C16 C18 1.393(4) . y
C16 Te1 2.087(3) . y
C17 N4 1.309(3) . y
C17 C18 1.410(4) . y
C18 N3 1.309(3) . y
C19 N3 1.486(3) . y
C19 C21 1.517(4) . y
C19 C20 1.524(4) . y
C19 H19 0.9800 . n
C20 H20A 0.9600 . n
C20 H20B 0.9600 . n
C20 H20C 0.9600 . n
C21 H21C 0.9600 . n
C21 H21B 0.9600 . n
C21 H21A 0.9600 . n
C22 N3 1.489(4) . y
C22 C23 1.516(5) . y
C22 C24 1.520(5) . y
C22 H22 0.9800 . n
C23 H23A 0.9600 . n
C23 H23B 0.9600 . n
C23 H23C 0.9600 . n
C24 H24C 0.9600 . n
C24 H24B 0.9600 . n
C24 H24A 0.9600 . n
C25 N4 1.489(4) . y
C25 C26 1.516(5) . y
C25 C27 1.527(5) . y
C25 H25 0.9800 . n
C26 H26B 0.9600 . n
C26 H26A 0.9600 . n
C26 H26C 0.9600 . n
C27 H27B 0.9600 . n
C27 H27C 0.9600 . n
C27 H27A 0.9600 . n
C28 N4 1.492(4) . y
C28 C30 1.501(6) . y
C28 C29 1.526(6) . y
C28 H28 0.9800 . n
C29 H29B 0.9600 . n
C29 H29C 0.9600 . n
C29 H29A 0.9600 . n
C30 H30A 0.9600 . n
C30 H30C 0.9600 . n
C30 H30B 0.9600 . n
C31 F1 1.315(5) . y
C31 F3 1.336(4) . y
C31 F2 1.337(4) . y
C31 S1 1.813(3) . y
C32A F4A 1.25(2) . y
C32A F6A 1.361(13) . y
C32A F5A 1.39(2) . y
C32A S2A 1.805(9) . y
C32B F4B 1.298(18) . y
C32B F6B 1.317(12) . y
C32B F5B 1.40(3) . y
C32B S2B 1.830(9) . y
C33A Cl2A 1.733(11) . y
C33A Cl1A 1.740(11) . y
C33A H33A 0.9700 . n
C33A H33B 0.9700 . n
C33B Cl2B 1.661(13) . y
C33B Cl1B 1.799(13) . y
C33B H33C 0.9700 . n
C33B H33D 0.9700 . n
O1 S1 1.432(3) . y
O2 S1 1.418(3) . y
O3 S1 1.441(2) . y
O4A S2A 1.402(10) . y
O4B S2B 1.452(9) . y
O5A S2A 1.457(6) . y
O5B S2B 1.414(6) . y
O6A S2A 1.41(2) . y
O6B S2B 1.49(2) . y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C3 61.79(19) . . y
C2 C1 Te1 149.0(2) . . y
C3 C1 Te1 148.6(2) . . y
N2 C2 C1 146.2(3) . . y
N2 C2 C3 154.0(3) . . y
C1 C2 C3 59.77(19) . . y
N1 C3 C1 149.9(3) . . y
N1 C3 C2 151.6(3) . . y
C1 C3 C2 58.44(18) . . y
N1 C4 C6 110.4(3) . . y
N1 C4 C5 111.1(3) . . y
C6 C4 C5 112.7(3) . . y
N1 C4 H4 107.4 . . n
C6 C4 H4 107.4 . . n
C5 C4 H4 107.4 . . n
C4 C5 H5A 109.5 . . n
C4 C5 H5C 109.5 . . n
H5A C5 H5C 109.5 . . n
C4 C5 H5B 109.5 . . n
H5A C5 H5B 109.5 . . n
H5C C5 H5B 109.5 . . n
C4 C6 H6C 109.5 . . n
C4 C6 H6A 109.5 . . n
H6C C6 H6A 109.5 . . n
C4 C6 H6B 109.5 . . n
H6C C6 H6B 109.5 . . n
H6A C6 H6B 109.5 . . n
N1 C7 C9 112.0(2) . . y
N1 C7 C8 110.2(2) . . y
C9 C7 C8 112.9(3) . . y
N1 C7 H7 107.1 . . n
C9 C7 H7 107.1 . . n
C8 C7 H7 107.1 . . n
C7 C8 H8A 109.5 . . n
C7 C8 H8B 109.5 . . n
H8A C8 H8B 109.5 . . n
C7 C8 H8C 109.5 . . n
H8A C8 H8C 109.5 . . n
H8B C8 H8C 109.5 . . n
C7 C9 H9A 109.5 . . n
C7 C9 H9C 109.5 . . n
H9A C9 H9C 109.5 . . n
C7 C9 H9B 109.5 . . n
H9A C9 H9B 109.5 . . n
H9C C9 H9B 109.5 . . n
N2 C10 C11 110.7(3) . . y
N2 C10 C12 110.4(3) . . y
C11 C10 C12 115.1(3) . . y
N2 C10 H10 106.7 . . n
C11 C10 H10 106.7 . . n
C12 C10 H10 106.7 . . n
C10 C11 H11A 109.5 . . n
C10 C11 H11C 109.5 . . n
H11A C11 H11C 109.5 . . n
C10 C11 H11B 109.5 . . n
H11A C11 H11B 109.5 . . n
H11C C11 H11B 109.5 . . n
C10 C12 H12B 109.5 . . n
C10 C12 H12A 109.5 . . n
H12B C12 H12A 109.5 . . n
C10 C12 H12C 109.5 . . n
H12B C12 H12C 109.5 . . n
H12A C12 H12C 109.5 . . n
N2 C13 C15 111.1(3) . . y
N2 C13 C14 110.9(3) . . y
C15 C13 C14 111.2(3) . . y
N2 C13 H13 107.8 . . n
C15 C13 H13 107.8 . . n
C14 C13 H13 107.8 . . n
C13 C14 H14A 109.5 . . n
C13 C14 H14B 109.5 . . n
H14A C14 H14B 109.5 . . n
C13 C14 H14C 109.5 . . n
H14A C14 H14C 109.5 . . n
H14B C14 H14C 109.5 . . n
C13 C15 H15B 109.5 . . n
C13 C15 H15A 109.5 . . n
H15B C15 H15A 109.5 . . n
C13 C15 H15C 109.5 . . n
H15B C15 H15C 109.5 . . n
H15A C15 H15C 109.5 . . n
C17 C16 C18 60.84(18) . . y
C17 C16 Te1 143.2(2) . . y
C18 C16 Te1 153.6(2) . . y
N4 C17 C16 150.6(3) . . y
N4 C17 C18 149.7(3) . . y
C16 C17 C18 59.66(18) . . y
N3 C18 C16 150.4(3) . . y
N3 C18 C17 150.1(3) . . y
C16 C18 C17 59.50(18) . . y
N3 C19 C21 111.5(2) . . y
N3 C19 C20 110.1(2) . . y
C21 C19 C20 112.8(3) . . y
N3 C19 H19 107.4 . . n
C21 C19 H19 107.4 . . n
C20 C19 H19 107.4 . . n
C19 C20 H20A 109.5 . . n
C19 C20 H20B 109.5 . . n
H20A C20 H20B 109.5 . . n
C19 C20 H20C 109.5 . . n
H20A C20 H20C 109.5 . . n
H20B C20 H20C 109.5 . . n
C19 C21 H21C 109.5 . . n
C19 C21 H21B 109.5 . . n
H21C C21 H21B 109.5 . . n
C19 C21 H21A 109.5 . . n
H21C C21 H21A 109.5 . . n
H21B C21 H21A 109.5 . . n
N3 C22 C23 111.0(3) . . y
N3 C22 C24 110.1(3) . . y
C23 C22 C24 113.2(3) . . y
N3 C22 H22 107.4 . . n
C23 C22 H22 107.4 . . n
C24 C22 H22 107.4 . . n
C22 C23 H23A 109.5 . . n
C22 C23 H23B 109.5 . . n
H23A C23 H23B 109.5 . . n
C22 C23 H23C 109.5 . . n
H23A C23 H23C 109.5 . . n
H23B C23 H23C 109.5 . . n
C22 C24 H24C 109.5 . . n
C22 C24 H24B 109.5 . . n
H24C C24 H24B 109.5 . . n
C22 C24 H24A 109.5 . . n
H24C C24 H24A 109.5 . . n
H24B C24 H24A 109.5 . . n
N4 C25 C26 111.1(3) . . y
N4 C25 C27 110.7(3) . . y
C26 C25 C27 112.8(3) . . y
N4 C25 H25 107.3 . . n
C26 C25 H25 107.3 . . n
C27 C25 H25 107.3 . . n
C25 C26 H26B 109.5 . . n
C25 C26 H26A 109.5 . . n
H26B C26 H26A 109.5 . . n
C25 C26 H26C 109.5 . . n
H26B C26 H26C 109.5 . . n
H26A C26 H26C 109.5 . . n
C25 C27 H27B 109.5 . . n
C25 C27 H27C 109.5 . . n
H27B C27 H27C 109.5 . . n
C25 C27 H27A 109.5 . . n
H27B C27 H27A 109.5 . . n
H27C C27 H27A 109.5 . . n
N4 C28 C30 110.2(3) . . y
N4 C28 C29 111.3(3) . . y
C30 C28 C29 114.1(4) . . y
N4 C28 H28 107.0 . . n
C30 C28 H28 107.0 . . n
C29 C28 H28 107.0 . . n
C28 C29 H29B 109.5 . . n
C28 C29 H29C 109.5 . . n
H29B C29 H29C 109.5 . . n
C28 C29 H29A 109.5 . . n
H29B C29 H29A 109.5 . . n
H29C C29 H29A 109.5 . . n
C28 C30 H30A 109.5 . . n
C28 C30 H30C 109.5 . . n
H30A C30 H30C 109.5 . . n
C28 C30 H30B 109.5 . . n
H30A C30 H30B 109.5 . . n
H30C C30 H30B 109.5 . . n
F1 C31 F3 106.8(3) . . y
F1 C31 F2 107.1(3) . . y
F3 C31 F2 107.3(3) . . y
F1 C31 S1 112.8(3) . . y
F3 C31 S1 110.6(3) . . y
F2 C31 S1 112.0(2) . . y
F4A C32A F6A 101.4(12) . . y
F4A C32A F5A 105.9(15) . . y
F6A C32A F5A 113.1(14) . . y
F4A C32A S2A 118.3(11) . . y
F6A C32A S2A 108.2(8) . . y
F5A C32A S2A 109.9(12) . . y
F4B C32B F6B 101.2(14) . . y
F4B C32B F5B 109.4(16) . . y
F6B C32B F5B 115.0(13) . . y
F4B C32B S2B 113.2(11) . . y
F6B C32B S2B 112.4(6) . . y
F5B C32B S2B 105.8(13) . . y
Cl2A C33A Cl1A 124.3(6) . . y
Cl2A C33A H33A 106.3 . . n
Cl1A C33A H33A 106.3 . . n
Cl2A C33A H33B 106.3 . . n
Cl1A C33A H33B 106.3 . . n
H33A C33A H33B 106.4 . . n
Cl2B C33B Cl1B 104.7(7) . . y
Cl2B C33B H33C 110.8 . . n
Cl1B C33B H33C 110.8 . . n
Cl2B C33B H33D 110.8 . . n
Cl1B C33B H33D 110.8 . . n
H33C C33B H33D 108.9 . . n
C3 N1 C4 121.8(2) . . y
C3 N1 C7 120.1(2) . . y
C4 N1 C7 118.0(2) . . y
C2 N2 C10 122.5(3) . . y
C2 N2 C13 117.2(3) . . y
C10 N2 C13 120.3(2) . . y
C18 N3 C19 119.9(2) . . y
C18 N3 C22 120.9(2) . . y
C19 N3 C22 119.1(2) . . y
C17 N4 C25 120.9(2) . . y
C17 N4 C28 119.5(2) . . y
C25 N4 C28 119.2(2) . . y
O2 S1 O1 115.0(2) . . y
O2 S1 O3 115.50(18) . . y
O1 S1 O3 114.09(16) . . y
O2 S1 C31 103.7(2) . . y
O1 S1 C31 102.62(17) . . y
O3 S1 C31 103.60(15) . . y
O4A S2A O6A 122.7(7) . . y
O4A S2A O5A 113.2(5) . . y
O6A S2A O5A 112.7(10) . . y
O4A S2A C32A 104.9(6) . . y
O6A S2A C32A 97.1(8) . . y
O5A S2A C32A 102.1(5) . . y
O5B S2B O4B 115.6(5) . . y
O5B S2B O6B 115.9(10) . . y
O4B S2B O6B 108.2(10) . . y
O5B S2B C32B 104.6(5) . . y
O4B S2B C32B 102.6(5) . . y
O6B S2B C32B 108.8(5) . . y
C1 Te1 C16 95.44(10) . . y

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.381
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.118

_chemical_absolute_configuration rmad

# Attachment '7608final.cif'

data_7608sadabs
_database_code_depnum_ccdc_archive 'CCDC 895896'
_audit_block_code                KOZ-KA-004-02
_audit_creation_date             2011-11-08
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.09.07 svn.r1971, GUI svn.r3853)
;
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_compound_source        dichloromethane,diethylether
_chemical_formula_moiety         'C21 H33 B N2 F4 S'
_chemical_formula_sum            'C21 H33 B F4 N2 S'
_chemical_formula_weight         432.36
_chemical_absolute_configuration rmad

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   Cc
_symmetry_space_group_name_Hall  'c -2yc'
_symmetry_Int_Tables_number      9

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.7908(7)
_cell_length_b                   15.1239(6)
_cell_length_c                   13.0853(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.497(4)
_cell_angle_gamma                90.00
_cell_volume                     2294.36(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18177

_cell_measurement_temperature    100
_cell_measurement_theta_max      33.0996
_cell_measurement_theta_min      2.6968
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.98040
_exptl_absorpt_correction_T_min  0.97052

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0600
0.00 -1.00 0.00 0.0600
1.00 0.00 1.00 0.0900
-1.00 0.00 -1.00 0.0900
1.00 0.00 -1.00 0.0900
-1.00 0.00 1.00 0.1000
1.00 1.00 -1.00 0.0900
-1.00 2.00 1.00 0.0800
-1.00 -2.00 1.00 0.0900
1.00 -2.00 -1.00 0.0900
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16328
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         33.06
_diffrn_reflns_theta_min         2.69

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_standards_number         0
_reflns_number_gt                6135
_reflns_number_total             7171
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1067

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.7573 and 1.0000 (SADABS).

Highest peak ?
Deepest hole ?

;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.36078(3) -0.36373(3) -0.46379(3) 0.02321(9) Uani 1 1 d . A .
F1 F -0.58948(12) -0.14079(11) -0.83205(14) 0.0497(4) Uani 1 1 d . . .
F2 F -0.42347(15) -0.22158(12) -0.80427(13) 0.0581(4) Uani 1 1 d . . .
F3 F -0.50281(11) -0.17861(10) -0.96767(11) 0.0429(3) Uani 1 1 d . . .
F4 F -0.41910(13) -0.07784(10) -0.84950(12) 0.0481(4) Uani 1 1 d . . .
N1 N -0.19707(12) -0.15985(8) -0.56713(11) 0.0174(3) Uani 1 1 d . . .
N2 N -0.18975(13) -0.37594(9) -0.69865(13) 0.0219(3) Uani 1 1 d . . .
C1 C -0.28958(13) -0.31386(11) -0.55345(13) 0.0168(3) Uani 1 1 d . . .
C2 C -0.22918(12) -0.24218(10) -0.58036(13) 0.0159(3) Uani 1 1 d . A .
C3 C -0.22649(13) -0.32519(10) -0.63119(13) 0.0176(3) Uani 1 1 d . A .
C4 C -0.11013(14) -0.12164(10) -0.62304(15) 0.0208(3) Uani 1 1 d . . .
H4 H -0.0932 -0.1661 -0.6726 0.025 Uiso 1 1 calc R . .
C5 C -0.15769(16) -0.04024(12) -0.68503(15) 0.0264(4) Uani 1 1 d . . .
H5A H -0.2289 -0.0551 -0.7300 0.040 Uiso 1 1 calc R . .
H5B H -0.1030 -0.0202 -0.7260 0.040 Uiso 1 1 calc R . .
H5C H -0.1711 0.0058 -0.6381 0.040 Uiso 1 1 calc R . .
C6 C 0.00200(17) -0.10379(13) -0.54586(18) 0.0314(4) Uani 1 1 d . . .
H6A H -0.0103 -0.0568 -0.4998 0.047 Uiso 1 1 calc R . .
H6B H 0.0616 -0.0871 -0.5833 0.047 Uiso 1 1 calc R . .
H6C H 0.0249 -0.1563 -0.5063 0.047 Uiso 1 1 calc R . .
C7 C -0.24133(15) -0.10489(11) -0.48811(14) 0.0210(3) Uani 1 1 d . . .
H7 H -0.2052 -0.0465 -0.4875 0.025 Uiso 1 1 calc R . .
C8 C -0.37075(17) -0.09197(14) -0.51896(19) 0.0329(4) Uani 1 1 d . . .
H8A H -0.3888 -0.0712 -0.5894 0.049 Uiso 1 1 calc R . .
H8B H -0.3961 -0.0493 -0.4737 0.049 Uiso 1 1 calc R . .
H8C H -0.4092 -0.1472 -0.5133 0.049 Uiso 1 1 calc R . .
C9 C -0.2067(2) -0.14415(13) -0.37997(16) 0.0313(4) Uani 1 1 d . . .
H9A H -0.2399 -0.2020 -0.3785 0.047 Uiso 1 1 calc R . .
H9B H -0.2341 -0.1068 -0.3303 0.047 Uiso 1 1 calc R . .
H9C H -0.1242 -0.1485 -0.3628 0.047 Uiso 1 1 calc R . .
C10 C -0.22476(16) -0.47054(11) -0.70573(15) 0.0243(4) Uani 1 1 d . A .
H10 H -0.1859 -0.4990 -0.7572 0.029 Uiso 1 1 calc R . .
C11 C -0.1861(2) -0.51709(14) -0.6022(2) 0.0396(5) Uani 1 1 d . . .
H11A H -0.1063 -0.5043 -0.5766 0.059 Uiso 1 1 calc R A .
H11B H -0.1960 -0.5797 -0.6116 0.059 Uiso 1 1 calc R . .
H11C H -0.2316 -0.4966 -0.5531 0.059 Uiso 1 1 calc R . .
C12 C -0.35397(19) -0.47724(15) -0.74456(17) 0.0346(5) Uani 1 1 d . . .
H12A H -0.3941 -0.4512 -0.6945 0.052 Uiso 1 1 calc R A .
H12B H -0.3755 -0.5383 -0.7542 0.052 Uiso 1 1 calc R . .
H12C H -0.3740 -0.4465 -0.8095 0.052 Uiso 1 1 calc R . .
C13A C -0.0964(3) -0.3521(3) -0.7551(3) 0.0214(7) Uiso 0.50 1 d P A 1
H13A H -0.0790 -0.2893 -0.7417 0.026 Uiso 0.50 1 calc PR A 1
C13B C -0.1268(3) -0.3351(2) -0.7784(3) 0.0161(6) Uiso 0.50 1 d P A 2
H13B H -0.1401 -0.2712 -0.7773 0.019 Uiso 0.50 1 calc PR A 2
C14A C -0.1432(6) -0.3619(4) -0.8716(6) 0.0432(16) Uiso 0.50 1 d P A 1
H14A H -0.0946 -0.3299 -0.9101 0.065 Uiso 0.50 1 calc PR A 1
H14B H -0.2201 -0.3387 -0.8873 0.065 Uiso 0.50 1 calc PR A 1
H14C H -0.1441 -0.4233 -0.8903 0.065 Uiso 0.50 1 calc PR A 1
C14B C -0.1694(5) -0.3654(3) -0.8865(4) 0.0299(11) Uiso 0.50 1 d P A 2
H14D H -0.1276 -0.3356 -0.9328 0.045 Uiso 0.50 1 calc PR A 2
H14E H -0.2501 -0.3520 -0.9058 0.045 Uiso 0.50 1 calc PR A 2
H14F H -0.1582 -0.4280 -0.8907 0.045 Uiso 0.50 1 calc PR A 2
C15A C 0.0120(4) -0.4006(3) -0.7276(4) 0.0310(8) Uiso 0.50 1 d P A 1
H15A H 0.0423 -0.3928 -0.6550 0.046 Uiso 0.50 1 calc PR A 1
H15B H 0.0664 -0.3786 -0.7678 0.046 Uiso 0.50 1 calc PR A 1
H15C H -0.0015 -0.4623 -0.7421 0.046 Uiso 0.50 1 calc PR A 1
C15B C -0.0010(6) -0.3495(5) -0.7407(6) 0.0660(17) Uiso 0.50 1 d P A 2
H15D H 0.0151 -0.4117 -0.7382 0.099 Uiso 0.50 1 calc PR A 2
H15E H 0.0209 -0.3247 -0.6725 0.099 Uiso 0.50 1 calc PR A 2
H15F H 0.0420 -0.3213 -0.7873 0.099 Uiso 0.50 1 calc PR A 2
C16 C -0.50818(14) -0.33800(11) -0.51108(15) 0.0216(3) Uani 1 1 d . . .
C17 C -0.58413(17) -0.36713(12) -0.44735(18) 0.0291(4) Uani 1 1 d . A .
H17 H -0.5564 -0.3981 -0.3865 0.035 Uiso 1 1 calc R . .
C18 C -0.70194(18) -0.34921(15) -0.4761(2) 0.0391(5) Uani 1 1 d . . .
H18 H -0.7532 -0.3691 -0.4350 0.047 Uiso 1 1 calc R A .
C19 C -0.74209(17) -0.30188(17) -0.5657(2) 0.0412(6) Uani 1 1 d . A .
H19 H -0.8202 -0.2887 -0.5837 0.049 Uiso 1 1 calc R . .
C20 C -0.66678(17) -0.27379(15) -0.62933(18) 0.0348(5) Uani 1 1 d . . .
H20 H -0.6948 -0.2425 -0.6899 0.042 Uiso 1 1 calc R A .
C21 C -0.54849(16) -0.29255(12) -0.60234(15) 0.0250(3) Uani 1 1 d . A .
H21 H -0.4979 -0.2747 -0.6452 0.030 Uiso 1 1 calc R . .
B1 B -0.48434(18) -0.15465(15) -0.86305(19) 0.0278(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.02474(17) 0.02470(18) 0.0232(2) 0.00637(18) 0.01224(15) -0.00179(16)
F1 0.0347(7) 0.0559(9) 0.0665(11) -0.0143(7) 0.0300(7) -0.0054(6)
F2 0.0654(10) 0.0675(10) 0.0446(9) 0.0267(8) 0.0185(8) 0.0214(8)
F3 0.0360(7) 0.0613(9) 0.0303(7) -0.0095(7) 0.0029(5) 0.0026(6)
F4 0.0434(7) 0.0502(8) 0.0517(9) -0.0061(7) 0.0110(6) -0.0206(6)
N1 0.0201(6) 0.0145(5) 0.0196(7) -0.0028(5) 0.0090(5) -0.0041(4)
N2 0.0261(7) 0.0190(6) 0.0244(8) -0.0071(5) 0.0147(6) -0.0074(5)
C1 0.0187(6) 0.0174(6) 0.0159(8) -0.0007(5) 0.0071(5) -0.0036(5)
C2 0.0158(6) 0.0162(6) 0.0167(8) -0.0013(5) 0.0057(5) -0.0015(5)
C3 0.0181(6) 0.0156(6) 0.0201(8) -0.0015(5) 0.0064(6) -0.0036(5)
C4 0.0244(7) 0.0171(7) 0.0239(9) 0.0000(6) 0.0121(6) -0.0059(5)
C5 0.0339(9) 0.0245(8) 0.0216(9) 0.0025(7) 0.0071(7) -0.0078(7)
C6 0.0242(8) 0.0279(9) 0.0423(13) 0.0075(8) 0.0066(8) -0.0070(7)
C7 0.0270(8) 0.0166(7) 0.0217(9) -0.0056(6) 0.0102(7) -0.0036(6)
C8 0.0283(9) 0.0341(10) 0.0378(12) -0.0124(9) 0.0104(8) 0.0045(7)
C9 0.0444(11) 0.0307(9) 0.0200(10) -0.0062(7) 0.0092(8) -0.0042(8)
C10 0.0332(9) 0.0165(7) 0.0258(10) -0.0050(6) 0.0120(7) -0.0014(6)
C11 0.0511(12) 0.0295(10) 0.0409(13) 0.0084(9) 0.0155(10) 0.0157(9)
C12 0.0383(10) 0.0384(10) 0.0282(11) -0.0089(8) 0.0093(8) -0.0207(8)
C16 0.0217(7) 0.0200(7) 0.0260(10) -0.0070(6) 0.0124(6) -0.0053(5)
C17 0.0325(9) 0.0249(8) 0.0358(11) -0.0062(7) 0.0224(8) -0.0077(7)
C18 0.0295(9) 0.0406(11) 0.0548(15) -0.0222(10) 0.0278(10) -0.0141(8)
C19 0.0212(8) 0.0543(13) 0.0498(15) -0.0287(11) 0.0111(9) -0.0052(8)
C20 0.0279(9) 0.0442(11) 0.0308(12) -0.0172(9) 0.0012(8) 0.0006(8)
C21 0.0254(8) 0.0286(8) 0.0221(9) -0.0079(7) 0.0073(6) -0.0046(6)
B1 0.0239(9) 0.0325(10) 0.0283(12) 0.0004(8) 0.0084(8) -0.0031(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7347(16) . ?
S1 C16 1.7785(18) . ?
F1 B1 1.389(2) . ?
F2 B1 1.389(3) . ?
F3 B1 1.394(3) . ?
F4 B1 1.387(3) . ?
N1 C2 1.3038(19) . ?
N1 C4 1.481(2) . ?
N1 C7 1.493(2) . ?
N2 C3 1.302(2) . ?
N2 C10 1.487(2) . ?
N2 C13A 1.477(4) . ?
N2 C13B 1.518(4) . ?
C1 C2 1.378(2) . ?
C1 C3 1.376(2) . ?
C2 C3 1.424(2) . ?
C4 C5 1.524(3) . ?
C4 C6 1.534(3) . ?
C7 C8 1.518(3) . ?
C7 C9 1.520(3) . ?
C10 C11 1.521(3) . ?
C10 C12 1.519(3) . ?
C13A C14A 1.531(8) . ?
C13A C15A 1.461(6) . ?
C13B C14B 1.484(7) . ?
C13B C15B 1.491(8) . ?
C16 C17 1.401(2) . ?
C16 C21 1.385(3) . ?
C17 C18 1.398(3) . ?
C18 C19 1.382(4) . ?
C19 C20 1.389(3) . ?
C20 C21 1.404(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C16 103.43(8) . . ?
C2 N1 C4 121.17(13) . . ?
C2 N1 C7 119.60(13) . . ?
C4 N1 C7 119.05(12) . . ?
C3 N2 C10 119.11(14) . . ?
C3 N2 C13A 124.41(19) . . ?
C3 N2 C13B 119.42(18) . . ?
C10 N2 C13B 120.89(17) . . ?
C13A N2 C10 115.30(19) . . ?
C13A N2 C13B 19.06(15) . . ?
C2 C1 S1 148.37(13) . . ?
C3 C1 S1 147.06(13) . . ?
C3 C1 C2 62.28(11) . . ?
N1 C2 C1 150.32(15) . . ?
N1 C2 C3 150.86(15) . . ?
C1 C2 C3 58.81(11) . . ?
N2 C3 C1 150.01(15) . . ?
N2 C3 C2 151.04(15) . . ?
C1 C3 C2 58.91(11) . . ?
N1 C4 C5 110.95(14) . . ?
N1 C4 C6 109.53(15) . . ?
C5 C4 C6 113.43(14) . . ?
N1 C7 C8 110.41(14) . . ?
N1 C7 C9 111.01(14) . . ?
C8 C7 C9 112.61(17) . . ?
N2 C10 C11 110.79(17) . . ?
N2 C10 C12 109.58(15) . . ?
C12 C10 C11 112.74(18) . . ?
N2 C13A C14A 108.0(4) . . ?
C15A C13A N2 116.9(3) . . ?
C15A C13A C14A 109.7(4) . . ?
C14B C13B N2 114.0(3) . . ?
C14B C13B C15B 114.5(4) . . ?
C15B C13B N2 107.1(4) . . ?
C17 C16 S1 114.46(15) . . ?
C21 C16 S1 124.66(13) . . ?
C21 C16 C17 120.87(17) . . ?
C18 C17 C16 119.4(2) . . ?
C19 C18 C17 119.92(19) . . ?
C18 C19 C20 120.6(2) . . ?
C19 C20 C21 120.1(2) . . ?
C16 C21 C20 119.10(18) . . ?
F1 B1 F2 110.30(19) . . ?
F1 B1 F3 109.75(18) . . ?
F2 B1 F3 109.07(18) . . ?
F4 B1 F1 109.88(18) . . ?
F4 B1 F2 108.72(18) . . ?
F4 B1 F3 109.09(18) . . ?

# Attachment '7645final.cif'

data_7645sadabs
_database_code_depnum_ccdc_archive 'CCDC 895897'
_audit_block_code                KOZ-KA-024-06
_audit_creation_date             2011-12-19
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_compound_source        dichloromethane,diethylether
_chemical_formula_moiety         'C78 H95.5 N4 P2 Pd2 S2, 2(C H2 Cl2), 2(B F4)'
_chemical_formula_sum            'C80 H99.50 B2 Cl4 F8 N4 P2 Pd2 S2'
_chemical_formula_weight         1771.42

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-p 2ybc'
_symmetry_Int_Tables_number      14

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.585(3)
_cell_length_b                   14.897(2)
_cell_length_c                   27.925(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.800(3)
_cell_angle_gamma                90.00
_cell_volume                     8412(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8495

_cell_measurement_temperature    100
_cell_measurement_theta_max      30.7693
_cell_measurement_theta_min      2.3768
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.94073
_exptl_absorpt_correction_T_min  0.84588

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0550
-1.00 0.00 0.00 0.0550
-1.00 0.00 2.00 0.1000
1.00 0.00 -2.00 0.0900
1.00 0.00 3.00 0.0700
0.00 -1.00 -1.00 0.1200
0.00 1.00 1.00 0.1200
-1.00 0.00 -1.00 0.0800

_exptl_crystal_description       prism
_exptl_crystal_F_000             3646
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            154609
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.48

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_number_gt                19915
_reflns_number_total             23605
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         2.476
_refine_diff_density_min         -2.399
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         23605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0471P)^2^+22.4042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1153

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.7806 and 0.9979 (SADABS).

Highest peak ?
Deepest hole ?

_iucr_refine_instructions_details
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.298185(9) 0.207298(12) 0.387622(6) 0.01276(4) Uani 1 1 d . C .
Pd2 Pd 0.290394(8) 0.379535(12) 0.313408(6) 0.01178(4) Uani 1 1 d . . .
Cl1 Cl 0.13220(10) 0.68601(12) 0.57274(7) 0.0921(5) Uani 1 1 d . . .
Cl2 Cl 0.22919(6) 0.82659(7) 0.56631(4) 0.0531(2) Uani 1 1 d . . .
Cl3A Cl 0.17009(10) -0.10029(14) 0.22056(8) 0.0404(4) Uiso 0.50 1 d P A 1
Cl3B Cl 0.1864(2) -0.0799(3) 0.23396(15) 0.0929(11) Uiso 0.50 1 d P B 2
Cl4A Cl 0.12016(17) 0.0494(2) 0.16390(13) 0.0832(8) Uiso 0.50 1 d P A 1
Cl4B Cl 0.13844(19) 0.0826(3) 0.18574(15) 0.0922(10) Uiso 0.50 1 d P B 2
S1 S 0.36905(3) 0.26456(4) 0.33680(2) 0.01384(10) Uani 1 1 d . . .
S2 S 0.21826(3) 0.26119(4) 0.32241(2) 0.01497(11) Uani 1 1 d . . .
P1 P 0.37864(3) 0.12466(4) 0.43543(2) 0.01402(11) Uani 1 1 d . . .
P2 P 0.37311(3) 0.47579(4) 0.30189(2) 0.01285(11) Uani 1 1 d . . .
F1 F 0.29575(11) 0.57472(14) 0.54017(6) 0.0381(4) Uani 1 1 d . . .
F2 F 0.31569(12) 0.63363(13) 0.61673(7) 0.0408(5) Uani 1 1 d . . .
F3 F 0.28078(9) 0.48885(13) 0.60513(7) 0.0332(4) Uani 1 1 d . . .
F4 F 0.38410(10) 0.52736(14) 0.59529(8) 0.0390(4) Uani 1 1 d . . .
F5 F 0.01276(15) 0.22503(17) 0.09717(13) 0.0761(10) Uani 1 1 d . . .
F6 F -0.07390(14) 0.3019(3) 0.05669(13) 0.0894(12) Uani 1 1 d . . .
F7 F 0.02433(13) 0.37151(17) 0.08036(9) 0.0542(6) Uani 1 1 d . . .
F8 F -0.03731(11) 0.33125(14) 0.13529(9) 0.0443(5) Uani 1 1 d . . .
N1 N 0.14120(13) 0.07775(18) 0.44199(12) 0.0351(6) Uani 1 1 d . . .
N2 N 0.20610(12) 0.29008(18) 0.50192(8) 0.0241(5) Uani 1 1 d . C .
N3 N 0.17126(11) 0.59834(15) 0.34471(8) 0.0192(4) Uani 1 1 d . . .
N4 N 0.14146(11) 0.51217(15) 0.21574(8) 0.0187(4) Uani 1 1 d . . .
C1 C 0.23521(12) 0.18915(17) 0.43232(9) 0.0176(4) Uani 1 1 d . . .
C2 C 0.18217(13) 0.14636(19) 0.44633(10) 0.0213(5) Uani 1 1 d . C .
C3 C 0.20720(13) 0.22574(18) 0.46946(9) 0.0198(5) Uani 1 1 d . C .
C4 C 0.14202(15) 0.0059(2) 0.40527(14) 0.0353(7) Uani 1 1 d . C .
H4 H 0.0983 -0.0224 0.3995 0.042 Uiso 1 1 calc R . .
C5 C 0.15291(19) 0.0433(2) 0.35680(14) 0.0429(9) Uani 1 1 d . . .
H5A H 0.1236 0.0931 0.3475 0.064 Uiso 1 1 calc R C .
H5B H 0.1441 -0.0026 0.3323 0.064 Uiso 1 1 calc R . .
H5C H 0.1979 0.0632 0.3599 0.064 Uiso 1 1 calc R . .
C6 C 0.19255(16) -0.0673(2) 0.42367(12) 0.0322(6) Uani 1 1 d . . .
H6A H 0.2364 -0.0435 0.4262 0.048 Uiso 1 1 calc R C .
H6B H 0.1866 -0.1167 0.4012 0.048 Uiso 1 1 calc R . .
H6C H 0.1863 -0.0876 0.4551 0.048 Uiso 1 1 calc R . .
C7A C 0.0951(3) 0.0804(4) 0.4822(2) 0.0197(10) Uiso 0.50 1 d P C 1
H7A H 0.0730 0.0242 0.4703 0.024 Uiso 0.50 1 calc PR C 1
C7B C 0.0890(3) 0.0612(5) 0.4671(3) 0.0326(14) Uiso 0.50 1 d P C 2
H7B H 0.1046 0.1100 0.4899 0.039 Uiso 0.50 1 calc PR C 2
C8A C 0.1238(3) 0.0449(5) 0.5197(2) 0.0320(13) Uiso 0.50 1 d P C 1
H8AA H 0.1069 0.0499 0.5482 0.038 Uiso 0.50 1 calc PR C 1
H8AB H 0.1626 0.0130 0.5197 0.038 Uiso 0.50 1 calc PR C 1
C8B C 0.0973(3) -0.0063(4) 0.5099(2) 0.0279(11) Uiso 0.50 1 d P C 2
H8BA H 0.0826 -0.0646 0.4977 0.042 Uiso 0.50 1 calc PR C 2
H8BB H 0.0715 0.0131 0.5333 0.042 Uiso 0.50 1 calc PR C 2
H8BC H 0.1431 -0.0095 0.5252 0.042 Uiso 0.50 1 calc PR C 2
C9A C 0.0372(3) 0.1357(5) 0.4581(2) 0.0296(13) Uiso 0.50 1 d P C 1
H9AA H 0.0519 0.1951 0.4522 0.044 Uiso 0.50 1 calc PR C 1
H9AB H 0.0052 0.1390 0.4790 0.044 Uiso 0.50 1 calc PR C 1
H9AC H 0.0174 0.1083 0.4277 0.044 Uiso 0.50 1 calc PR C 1
C9B C 0.0263(3) 0.1016(5) 0.4555(2) 0.0317(14) Uiso 0.50 1 d P C 2
H9BA H 0.0292 0.1553 0.4371 0.048 Uiso 0.50 1 calc PR C 2
H9BB H 0.0110 0.1163 0.4850 0.048 Uiso 0.50 1 calc PR C 2
H9BC H -0.0042 0.0607 0.4365 0.048 Uiso 0.50 1 calc PR C 2
C10 C 0.15103(14) 0.2946(2) 0.52980(10) 0.0268(6) Uani 1 1 d . . .
H10 H 0.1154 0.2521 0.5177 0.032 Uiso 1 1 calc R D 1
C11A C 0.1759(3) 0.2865(5) 0.5849(2) 0.0237(12) Uiso 0.50 1 d P E 1
H11A H 0.1993 0.2309 0.5919 0.036 Uiso 0.50 1 calc PR E 1
H11B H 0.1389 0.2879 0.6014 0.036 Uiso 0.50 1 calc PR E 1
H11C H 0.2050 0.3357 0.5960 0.036 Uiso 0.50 1 calc PR E 1
C11B C 0.1685(4) 0.2576(6) 0.5786(3) 0.0369(17) Uiso 0.50 1 d P E 2
H11D H 0.1861 0.1983 0.5769 0.055 Uiso 0.50 1 calc PR E 2
H11E H 0.1298 0.2549 0.5931 0.055 Uiso 0.50 1 calc PR E 2
H11F H 0.2011 0.2952 0.5980 0.055 Uiso 0.50 1 calc PR E 2
C12A C 0.1245(4) 0.3974(5) 0.5307(3) 0.0351(14) Uiso 0.50 1 d P E 1
H12A H 0.1574 0.4334 0.5509 0.053 Uiso 0.50 1 calc PR E 1
H12B H 0.0844 0.3983 0.5435 0.053 Uiso 0.50 1 calc PR E 1
H12C H 0.1161 0.4211 0.4981 0.053 Uiso 0.50 1 calc PR E 1
C12B C 0.1074(3) 0.3694(5) 0.5158(3) 0.0322(13) Uiso 0.50 1 d P E 2
H12D H 0.1312 0.4244 0.5240 0.048 Uiso 0.50 1 calc PR E 2
H12E H 0.0711 0.3663 0.5328 0.048 Uiso 0.50 1 calc PR E 2
H12F H 0.0910 0.3674 0.4813 0.048 Uiso 0.50 1 calc PR E 2
C13 C 0.26198(13) 0.35416(19) 0.51463(9) 0.0215(5) Uani 1 1 d . . .
H13 H 0.2459 0.4051 0.5313 0.026 Uiso 1 1 calc R E .
C14 C 0.31945(15) 0.3131(2) 0.54998(12) 0.0312(6) Uani 1 1 d . E .
H14A H 0.3044 0.2933 0.5788 0.047 Uiso 1 1 calc R . .
H14B H 0.3536 0.3573 0.5587 0.047 Uiso 1 1 calc R . .
H14C H 0.3366 0.2629 0.5348 0.047 Uiso 1 1 calc R . .
C15 C 0.2853(2) 0.3909(2) 0.47015(11) 0.0360(7) Uani 1 1 d . E .
H15A H 0.3078 0.3446 0.4558 0.054 Uiso 1 1 calc R . .
H15B H 0.3149 0.4402 0.4796 0.054 Uiso 1 1 calc R . .
H15C H 0.2478 0.4113 0.4468 0.054 Uiso 1 1 calc R . .
C16 C 0.37818(13) 0.10637(16) 0.50017(8) 0.0165(4) Uani 1 1 d . . .
C17 C 0.43169(13) 0.13111(18) 0.53596(9) 0.0191(5) Uani 1 1 d . . .
H17 H 0.4689 0.1567 0.5270 0.023 Uiso 1 1 calc R . .
C18 C 0.42994(14) 0.11785(18) 0.58517(9) 0.0221(5) Uani 1 1 d . . .
H18 H 0.4661 0.1339 0.6089 0.026 Uiso 1 1 calc R . .
C19 C 0.37437(15) 0.08085(19) 0.59865(9) 0.0247(5) Uani 1 1 d . . .
H19 H 0.3729 0.0730 0.6315 0.030 Uiso 1 1 calc R . .
C20 C 0.32067(14) 0.05537(19) 0.56311(9) 0.0231(5) Uani 1 1 d . . .
H20 H 0.2834 0.0303 0.5722 0.028 Uiso 1 1 calc R . .
C21 C 0.32271(13) 0.06733(17) 0.51409(9) 0.0192(5) Uani 1 1 d . . .
H21 H 0.2871 0.0493 0.4904 0.023 Uiso 1 1 calc R . .
C22 C 0.37567(12) 0.01127(17) 0.41030(9) 0.0165(4) Uani 1 1 d . . .
C23 C 0.35452(14) -0.00024(18) 0.36012(9) 0.0221(5) Uani 1 1 d . . .
H23 H 0.3411 0.0492 0.3404 0.027 Uiso 1 1 calc R . .
C24 C 0.35346(16) -0.0855(2) 0.33946(10) 0.0284(6) Uani 1 1 d . . .
H24 H 0.3403 -0.0927 0.3060 0.034 Uiso 1 1 calc R . .
C25 C 0.37204(15) -0.15997(19) 0.36901(11) 0.0268(6) Uani 1 1 d . . .
H25 H 0.3716 -0.2168 0.3552 0.032 Uiso 1 1 calc R . .
C26 C 0.39109(14) -0.14973(19) 0.41867(11) 0.0247(5) Uani 1 1 d . . .
H26 H 0.4022 -0.1998 0.4384 0.030 Uiso 1 1 calc R . .
C27 C 0.39381(13) -0.06406(18) 0.43952(10) 0.0204(5) Uani 1 1 d . . .
H27 H 0.4078 -0.0573 0.4730 0.024 Uiso 1 1 calc R . .
C28 C 0.46105(12) 0.16777(17) 0.43524(8) 0.0161(4) Uani 1 1 d . . .
C29 C 0.51405(13) 0.11167(18) 0.43121(9) 0.0205(5) Uani 1 1 d . . .
H29 H 0.5078 0.0500 0.4279 0.025 Uiso 1 1 calc R . .
C30 C 0.57651(14) 0.1487(2) 0.43227(10) 0.0261(6) Uani 1 1 d . . .
H30 H 0.6120 0.1114 0.4301 0.031 Uiso 1 1 calc R . .
C31 C 0.58611(14) 0.2405(2) 0.43650(10) 0.0259(6) Uani 1 1 d . . .
H31 H 0.6279 0.2645 0.4370 0.031 Uiso 1 1 calc R . .
C32 C 0.53347(14) 0.29701(19) 0.44003(9) 0.0228(5) Uani 1 1 d . . .
H32 H 0.5399 0.3587 0.4427 0.027 Uiso 1 1 calc R . .
C33 C 0.47126(13) 0.26083(18) 0.43956(9) 0.0185(5) Uani 1 1 d . . .
H33 H 0.4361 0.2985 0.4421 0.022 Uiso 1 1 calc R . .
C34 C 0.37094(12) 0.19484(17) 0.28517(8) 0.0161(4) Uani 1 1 d . . .
C35 C 0.42641(13) 0.13999(18) 0.28780(9) 0.0212(5) Uani 1 1 d . . .
H35 H 0.4592 0.1400 0.3157 0.025 Uiso 1 1 calc R . .
C36 C 0.43262(14) 0.0852(2) 0.24853(10) 0.0261(6) Uani 1 1 d . . .
H36 H 0.4693 0.0479 0.2506 0.031 Uiso 1 1 calc R . .
C37 C 0.38471(15) 0.0857(2) 0.20638(11) 0.0278(6) Uani 1 1 d . . .
H37 H 0.3893 0.0493 0.1802 0.033 Uiso 1 1 calc R . .
C38 C 0.32996(14) 0.1408(2) 0.20369(10) 0.0253(5) Uani 1 1 d . . .
H38 H 0.2979 0.1416 0.1754 0.030 Uiso 1 1 calc R . .
C39 C 0.32240(13) 0.19528(19) 0.24304(9) 0.0209(5) Uani 1 1 d . . .
H39 H 0.2852 0.2315 0.2411 0.025 Uiso 1 1 calc R . .
C41 C 0.21959(12) 0.47184(16) 0.29723(8) 0.0145(4) Uani 1 1 d . . .
C42 C 0.18211(12) 0.54250(17) 0.30979(9) 0.0159(4) Uani 1 1 d . . .
C43 C 0.17159(12) 0.51067(17) 0.26183(9) 0.0158(4) Uani 1 1 d . . .
C44 C 0.21083(14) 0.58702(18) 0.39446(9) 0.0215(5) Uani 1 1 d . . .
H44 H 0.2386 0.5337 0.3941 0.026 Uiso 1 1 calc R . .
C45 C 0.16643(17) 0.5705(2) 0.43180(10) 0.0300(6) Uani 1 1 d . . .
H45A H 0.1400 0.6228 0.4341 0.045 Uiso 1 1 calc R . .
H45B H 0.1934 0.5582 0.4631 0.045 Uiso 1 1 calc R . .
H45C H 0.1381 0.5201 0.4217 0.045 Uiso 1 1 calc R . .
C46 C 0.25656(16) 0.6664(2) 0.40940(11) 0.0299(6) Uani 1 1 d . . .
H46A H 0.2858 0.6733 0.3866 0.045 Uiso 1 1 calc R . .
H46B H 0.2820 0.6562 0.4414 0.045 Uiso 1 1 calc R . .
H46C H 0.2307 0.7200 0.4096 0.045 Uiso 1 1 calc R . .
C47 C 0.12023(13) 0.66985(18) 0.33587(10) 0.0217(5) Uani 1 1 d . . .
H47 H 0.1197 0.6980 0.3675 0.026 Uiso 1 1 calc R . .
C48 C 0.05138(14) 0.6298(2) 0.31864(11) 0.0282(6) Uani 1 1 d . . .
H48A H 0.0507 0.5969 0.2890 0.042 Uiso 1 1 calc R . .
H48B H 0.0193 0.6772 0.3129 0.042 Uiso 1 1 calc R . .
H48C H 0.0409 0.5901 0.3432 0.042 Uiso 1 1 calc R . .
C49 C 0.13909(14) 0.74332(19) 0.30286(10) 0.0240(5) Uani 1 1 d . . .
H49A H 0.1812 0.7683 0.3174 0.036 Uiso 1 1 calc R . .
H49B H 0.1061 0.7897 0.2988 0.036 Uiso 1 1 calc R . .
H49C H 0.1419 0.7182 0.2717 0.036 Uiso 1 1 calc R . .
C50 C 0.09092(13) 0.58032(19) 0.19710(10) 0.0225(5) Uani 1 1 d . . .
H50 H 0.0875 0.6207 0.2242 0.027 Uiso 1 1 calc R . .
C51 C 0.02360(14) 0.5374(2) 0.18083(12) 0.0320(6) Uani 1 1 d . . .
H51A H 0.0252 0.4971 0.1543 0.048 Uiso 1 1 calc R . .
H51B H -0.0087 0.5833 0.1704 0.048 Uiso 1 1 calc R . .
H51C H 0.0117 0.5047 0.2075 0.048 Uiso 1 1 calc R . .
C52 C 0.11227(16) 0.6370(2) 0.15723(11) 0.0301(6) Uani 1 1 d . . .
H52A H 0.1559 0.6601 0.1688 0.045 Uiso 1 1 calc R . .
H52B H 0.0820 0.6860 0.1490 0.045 Uiso 1 1 calc R . .
H52C H 0.1123 0.6005 0.1289 0.045 Uiso 1 1 calc R . .
C53 C 0.15661(12) 0.44196(18) 0.18153(9) 0.0189(5) Uani 1 1 d . . .
H53 H 0.1294 0.4546 0.1495 0.023 Uiso 1 1 calc R . .
C54 C 0.13727(15) 0.34931(19) 0.19691(10) 0.0243(5) Uani 1 1 d . . .
H54A H 0.1636 0.3343 0.2280 0.036 Uiso 1 1 calc R . .
H54B H 0.1446 0.3058 0.1731 0.036 Uiso 1 1 calc R . .
H54C H 0.0914 0.3493 0.1993 0.036 Uiso 1 1 calc R . .
C55 C 0.22870(14) 0.4467(2) 0.17587(10) 0.0258(6) Uani 1 1 d . . .
H55A H 0.2388 0.5066 0.1668 0.039 Uiso 1 1 calc R . .
H55B H 0.2360 0.4055 0.1510 0.039 Uiso 1 1 calc R . .
H55C H 0.2567 0.4311 0.2062 0.039 Uiso 1 1 calc R . .
C56 C 0.41422(12) 0.53001(17) 0.35762(8) 0.0155(4) Uani 1 1 d . . .
C57 C 0.40030(14) 0.50336(19) 0.40263(9) 0.0214(5) Uani 1 1 d . . .
H57 H 0.3691 0.4588 0.4042 0.026 Uiso 1 1 calc R . .
C58 C 0.43349(16) 0.5439(2) 0.44514(10) 0.0296(6) Uani 1 1 d . . .
H58 H 0.4240 0.5271 0.4751 0.035 Uiso 1 1 calc R . .
C59 C 0.48062(15) 0.6093(2) 0.44285(10) 0.0284(6) Uani 1 1 d . . .
H59 H 0.5032 0.6354 0.4714 0.034 Uiso 1 1 calc R . .
C60 C 0.49450(14) 0.63619(19) 0.39829(10) 0.0240(5) Uani 1 1 d . . .
H60 H 0.5262 0.6801 0.3970 0.029 Uiso 1 1 calc R . .
C61 C 0.46089(13) 0.59726(17) 0.35563(9) 0.0189(5) Uani 1 1 d . . .
H61 H 0.4695 0.6160 0.3257 0.023 Uiso 1 1 calc R . .
C62 C 0.35201(12) 0.57057(16) 0.26060(8) 0.0154(4) Uani 1 1 d . . .
C63 C 0.31032(12) 0.63664(17) 0.27406(9) 0.0183(5) Uani 1 1 d . . .
H63 H 0.2966 0.6323 0.3039 0.022 Uiso 1 1 calc R . .
C64 C 0.28933(13) 0.70850(19) 0.24330(10) 0.0230(5) Uani 1 1 d . . .
H64 H 0.2619 0.7521 0.2527 0.028 Uiso 1 1 calc R . .
C65 C 0.30916(14) 0.71538(19) 0.19848(10) 0.0248(5) Uani 1 1 d . . .
H65 H 0.2939 0.7623 0.1774 0.030 Uiso 1 1 calc R . .
C66 C 0.35180(14) 0.65196(19) 0.18549(9) 0.0228(5) Uani 1 1 d . . .
H66 H 0.3662 0.6575 0.1560 0.027 Uiso 1 1 calc R . .
C67 C 0.37335(13) 0.57991(18) 0.21615(9) 0.0187(5) Uani 1 1 d . . .
H67 H 0.4021 0.5378 0.2070 0.022 Uiso 1 1 calc R . .
C68 C 0.43782(12) 0.41434(16) 0.27970(8) 0.0152(4) Uani 1 1 d . . .
C69 C 0.50091(12) 0.40373(17) 0.30772(9) 0.0178(4) Uani 1 1 d . . .
H69 H 0.5116 0.4313 0.3380 0.021 Uiso 1 1 calc R . .
C70 C 0.54791(13) 0.35202(19) 0.29050(10) 0.0216(5) Uani 1 1 d . . .
H70 H 0.5900 0.3455 0.3093 0.026 Uiso 1 1 calc R . .
C71 C 0.53218(14) 0.31000(19) 0.24529(10) 0.0230(5) Uani 1 1 d . . .
H71 H 0.5639 0.2762 0.2337 0.028 Uiso 1 1 calc R . .
C72 C 0.46908(14) 0.31860(18) 0.21754(9) 0.0209(5) Uani 1 1 d . . .
H72 H 0.4584 0.2901 0.1874 0.025 Uiso 1 1 calc R . .
C73 C 0.42180(13) 0.36970(17) 0.23468(9) 0.0180(5) Uani 1 1 d . . .
H73 H 0.3793 0.3744 0.2163 0.022 Uiso 1 1 calc R . .
C74 C 0.13824(12) 0.29271(17) 0.33160(9) 0.0190(5) Uani 1 1 d . . .
C75 C 0.08491(14) 0.2610(2) 0.29741(11) 0.0263(6) Uani 1 1 d . . .
H75 H 0.0922 0.2234 0.2724 0.032 Uiso 1 1 calc R . .
C76 C 0.02099(15) 0.2858(2) 0.30095(14) 0.0365(7) Uani 1 1 d . . .
H76 H -0.0145 0.2653 0.2779 0.044 Uiso 1 1 calc R . .
C77 C 0.00951(16) 0.3403(2) 0.33809(16) 0.0404(8) Uani 1 1 d . . .
H77 H -0.0335 0.3566 0.3401 0.048 Uiso 1 1 calc R . .
C78 C 0.06218(17) 0.3708(2) 0.37256(16) 0.0415(8) Uani 1 1 d . . .
H78 H 0.0544 0.4073 0.3979 0.050 Uiso 1 1 calc R . .
C79 C 0.12669(15) 0.3473(2) 0.36945(12) 0.0297(6) Uani 1 1 d . . .
H79 H 0.1619 0.3680 0.3926 0.036 Uiso 1 1 calc R . .
C98 C 0.1843(2) 0.7351(3) 0.53652(15) 0.0493(9) Uani 1 1 d . . .
H98A H 0.1577 0.7556 0.5061 0.059 Uiso 1 1 calc R . .
H98B H 0.2150 0.6902 0.5289 0.059 Uiso 1 1 calc R . .
C99A C 0.1932(5) -0.0071(7) 0.1886(4) 0.053(2) Uiso 0.50 1 d P A 1
H99A H 0.2226 0.0320 0.2105 0.063 Uiso 0.50 1 calc PR A 1
H99B H 0.2158 -0.0267 0.1629 0.063 Uiso 0.50 1 calc PR A 1
C99B C 0.1814(6) -0.0284(8) 0.1743(4) 0.062(3) Uiso 0.50 1 d P B 2
H99C H 0.1548 -0.0637 0.1487 0.074 Uiso 0.50 1 calc PR B 2
H99D H 0.2248 -0.0183 0.1666 0.074 Uiso 0.50 1 calc PR B 2
B1 B 0.31874(17) 0.5563(2) 0.58926(11) 0.0249(6) Uani 1 1 d . . .
B2 B -0.01818(18) 0.3068(3) 0.09222(16) 0.0352(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.01624(8) 0.01188(8) 0.01035(7) 0.00057(6) 0.00300(6) 0.00055(6)
Pd2 0.01460(8) 0.01143(8) 0.00938(7) 0.00014(6) 0.00239(6) 0.00008(6)
Cl1 0.1103(12) 0.0787(10) 0.1002(12) -0.0170(9) 0.0530(10) -0.0162(9)
Cl2 0.0581(6) 0.0442(5) 0.0516(5) -0.0041(4) -0.0034(4) 0.0105(4)
S1 0.0166(2) 0.0140(3) 0.0110(2) 0.00098(19) 0.00263(18) 0.0008(2)
S2 0.0158(2) 0.0139(3) 0.0149(2) 0.0013(2) 0.00186(19) -0.0007(2)
P1 0.0188(3) 0.0127(3) 0.0105(2) 0.0004(2) 0.0027(2) 0.0013(2)
P2 0.0156(3) 0.0130(3) 0.0098(2) 0.0003(2) 0.00230(19) -0.0003(2)
F1 0.0574(12) 0.0326(10) 0.0213(8) 0.0007(7) -0.0003(8) 0.0028(9)
F2 0.0631(13) 0.0286(10) 0.0317(10) -0.0126(8) 0.0111(9) -0.0025(9)
F3 0.0375(10) 0.0320(10) 0.0315(9) -0.0023(8) 0.0103(7) -0.0067(8)
F4 0.0323(10) 0.0376(11) 0.0472(11) 0.0063(9) 0.0073(8) 0.0016(8)
F5 0.0816(19) 0.0396(14) 0.127(3) 0.0246(15) 0.072(2) 0.0277(13)
F6 0.0445(15) 0.119(3) 0.093(2) -0.057(2) -0.0174(14) 0.0102(16)
F7 0.0677(16) 0.0526(14) 0.0456(13) 0.0126(11) 0.0191(11) -0.0220(12)
F8 0.0494(12) 0.0308(11) 0.0588(13) 0.0036(9) 0.0254(10) -0.0049(9)
N1 0.0269(12) 0.0215(12) 0.0616(18) 0.0099(12) 0.0201(12) 0.0005(10)
N2 0.0230(11) 0.0359(14) 0.0149(9) -0.0043(9) 0.0071(8) 0.0011(10)
N3 0.0243(10) 0.0174(10) 0.0165(9) -0.0026(8) 0.0054(8) 0.0026(8)
N4 0.0198(10) 0.0199(11) 0.0151(9) -0.0013(8) 0.0000(7) 0.0048(8)
C1 0.0214(11) 0.0163(11) 0.0157(10) 0.0020(9) 0.0048(8) 0.0014(9)
C2 0.0210(12) 0.0197(12) 0.0248(12) 0.0058(10) 0.0086(9) 0.0034(10)
C3 0.0217(11) 0.0221(12) 0.0159(10) 0.0061(9) 0.0043(9) 0.0047(10)
C4 0.0216(13) 0.0199(14) 0.061(2) 0.0055(14) -0.0019(13) -0.0056(11)
C5 0.048(2) 0.0253(16) 0.0450(19) 0.0037(14) -0.0178(15) -0.0115(14)
C6 0.0313(15) 0.0259(15) 0.0387(16) 0.0031(12) 0.0049(12) 0.0035(12)
C10 0.0260(13) 0.0366(16) 0.0207(12) -0.0062(11) 0.0119(10) -0.0024(12)
C13 0.0260(12) 0.0223(13) 0.0169(11) -0.0003(9) 0.0063(9) 0.0033(10)
C14 0.0258(14) 0.0261(15) 0.0389(16) 0.0036(12) -0.0010(12) 0.0019(11)
C15 0.064(2) 0.0253(15) 0.0219(13) -0.0008(11) 0.0152(14) -0.0108(15)
C16 0.0249(12) 0.0132(11) 0.0117(9) 0.0014(8) 0.0042(8) 0.0050(9)
C17 0.0234(12) 0.0185(12) 0.0150(10) 0.0004(9) 0.0028(9) 0.0034(9)
C18 0.0298(13) 0.0217(13) 0.0133(10) -0.0004(9) 0.0004(9) 0.0055(10)
C19 0.0393(15) 0.0235(13) 0.0121(10) 0.0027(9) 0.0073(10) 0.0045(11)
C20 0.0321(14) 0.0220(13) 0.0169(11) 0.0031(9) 0.0089(10) 0.0021(11)
C21 0.0256(12) 0.0176(12) 0.0148(10) 0.0015(9) 0.0046(9) 0.0021(9)
C22 0.0195(11) 0.0144(11) 0.0161(10) -0.0013(8) 0.0051(8) -0.0005(9)
C23 0.0343(14) 0.0169(12) 0.0154(11) -0.0007(9) 0.0052(10) -0.0028(10)
C24 0.0440(17) 0.0222(14) 0.0203(12) -0.0062(10) 0.0092(11) -0.0061(12)
C25 0.0340(15) 0.0150(12) 0.0334(14) -0.0058(11) 0.0113(12) -0.0046(11)
C26 0.0278(13) 0.0147(12) 0.0312(14) 0.0014(10) 0.0050(11) 0.0007(10)
C27 0.0236(12) 0.0163(12) 0.0208(11) 0.0011(9) 0.0030(9) 0.0022(9)
C28 0.0197(11) 0.0178(11) 0.0109(9) 0.0010(8) 0.0028(8) 0.0011(9)
C29 0.0254(12) 0.0180(12) 0.0196(11) 0.0053(9) 0.0078(9) 0.0045(10)
C30 0.0243(13) 0.0294(15) 0.0269(13) 0.0050(11) 0.0105(10) 0.0044(11)
C31 0.0225(12) 0.0316(15) 0.0239(13) 0.0039(11) 0.0052(10) -0.0027(11)
C32 0.0283(13) 0.0209(13) 0.0189(11) -0.0008(9) 0.0033(10) -0.0049(10)
C33 0.0233(12) 0.0177(12) 0.0138(10) -0.0007(9) 0.0019(8) 0.0002(9)
C34 0.0209(11) 0.0154(11) 0.0130(10) 0.0005(8) 0.0058(8) 0.0015(9)
C35 0.0241(12) 0.0212(13) 0.0186(11) 0.0005(9) 0.0050(9) 0.0040(10)
C36 0.0270(13) 0.0259(14) 0.0267(13) -0.0043(11) 0.0086(10) 0.0078(11)
C37 0.0324(14) 0.0281(15) 0.0249(13) -0.0100(11) 0.0106(11) 0.0004(12)
C38 0.0269(13) 0.0299(15) 0.0182(12) -0.0065(10) 0.0021(10) 0.0007(11)
C39 0.0221(12) 0.0232(13) 0.0170(11) -0.0019(9) 0.0029(9) 0.0037(10)
C41 0.0187(10) 0.0136(10) 0.0117(9) 0.0007(8) 0.0041(8) -0.0007(8)
C42 0.0173(10) 0.0153(11) 0.0156(10) 0.0006(8) 0.0045(8) -0.0012(9)
C43 0.0171(10) 0.0152(11) 0.0152(10) 0.0000(8) 0.0038(8) 0.0000(8)
C44 0.0324(13) 0.0186(12) 0.0139(10) -0.0017(9) 0.0053(9) 0.0009(10)
C45 0.0467(17) 0.0265(15) 0.0196(12) -0.0022(11) 0.0137(12) -0.0038(13)
C46 0.0380(16) 0.0282(15) 0.0228(13) -0.0029(11) 0.0039(11) -0.0059(12)
C47 0.0259(12) 0.0176(12) 0.0235(12) -0.0021(10) 0.0095(10) 0.0050(10)
C48 0.0257(13) 0.0276(15) 0.0333(15) -0.0021(12) 0.0111(11) 0.0017(11)
C49 0.0270(13) 0.0189(13) 0.0262(13) 0.0016(10) 0.0054(10) 0.0032(10)
C50 0.0218(12) 0.0235(13) 0.0203(11) 0.0010(10) -0.0012(9) 0.0060(10)
C51 0.0201(13) 0.0376(17) 0.0364(16) 0.0012(13) 0.0000(11) 0.0035(12)
C52 0.0328(15) 0.0269(15) 0.0282(14) 0.0079(12) -0.0002(11) 0.0022(12)
C53 0.0210(11) 0.0212(12) 0.0138(10) -0.0037(9) 0.0014(8) 0.0009(9)
C54 0.0317(14) 0.0220(13) 0.0180(11) -0.0022(10) 0.0016(10) -0.0024(11)
C55 0.0238(12) 0.0332(15) 0.0215(12) -0.0057(11) 0.0068(10) 0.0001(11)
C56 0.0177(10) 0.0151(11) 0.0131(10) -0.0013(8) 0.0015(8) 0.0021(9)
C57 0.0266(12) 0.0231(13) 0.0146(11) -0.0011(9) 0.0042(9) -0.0038(10)
C58 0.0385(16) 0.0362(16) 0.0126(11) -0.0030(11) 0.0010(10) -0.0043(13)
C59 0.0334(15) 0.0298(15) 0.0190(12) -0.0081(11) -0.0029(10) -0.0030(12)
C60 0.0249(13) 0.0196(13) 0.0257(13) -0.0039(10) -0.0001(10) -0.0032(10)
C61 0.0224(11) 0.0156(11) 0.0179(11) -0.0013(9) 0.0020(9) -0.0010(9)
C62 0.0177(10) 0.0144(11) 0.0133(10) 0.0019(8) 0.0007(8) -0.0026(8)
C63 0.0186(11) 0.0171(12) 0.0196(11) 0.0021(9) 0.0044(9) -0.0013(9)
C64 0.0191(11) 0.0193(12) 0.0304(13) 0.0055(10) 0.0038(10) -0.0005(10)
C65 0.0230(12) 0.0213(13) 0.0273(13) 0.0108(10) -0.0024(10) -0.0035(10)
C66 0.0277(13) 0.0247(13) 0.0153(11) 0.0056(10) 0.0024(9) -0.0059(10)
C67 0.0228(11) 0.0182(12) 0.0152(10) 0.0001(9) 0.0035(9) -0.0028(9)
C68 0.0183(10) 0.0144(11) 0.0135(10) 0.0019(8) 0.0050(8) -0.0002(8)
C69 0.0200(11) 0.0159(11) 0.0178(10) 0.0000(9) 0.0041(9) -0.0003(9)
C70 0.0181(11) 0.0208(12) 0.0261(12) 0.0013(10) 0.0049(9) 0.0019(10)
C71 0.0256(13) 0.0205(13) 0.0259(13) 0.0012(10) 0.0122(10) 0.0034(10)
C72 0.0299(13) 0.0196(12) 0.0157(10) -0.0004(9) 0.0103(9) 0.0017(10)
C73 0.0214(11) 0.0192(12) 0.0138(10) 0.0013(9) 0.0042(8) 0.0013(9)
C74 0.0178(11) 0.0173(12) 0.0226(11) 0.0053(9) 0.0054(9) -0.0009(9)
C75 0.0223(13) 0.0276(14) 0.0284(13) 0.0033(11) 0.0030(10) -0.0032(11)
C76 0.0188(13) 0.0402(19) 0.0484(19) 0.0045(15) 0.0010(12) -0.0043(12)
C77 0.0206(14) 0.0313(17) 0.072(3) 0.0002(16) 0.0158(15) 0.0004(12)
C78 0.0315(16) 0.0315(17) 0.066(2) -0.0152(16) 0.0213(16) 0.0009(13)
C79 0.0231(13) 0.0240(14) 0.0435(17) -0.0079(12) 0.0096(12) -0.0019(11)
C98 0.059(2) 0.048(2) 0.0389(19) -0.0051(17) 0.0026(17) 0.0106(19)
B1 0.0316(16) 0.0221(15) 0.0206(13) -0.0020(11) 0.0035(11) 0.0001(12)
B2 0.0266(16) 0.0250(17) 0.055(2) 0.0030(16) 0.0098(15) -0.0006(13)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 S1 2.3761(6) . ?
Pd1 S2 2.3547(6) . ?
Pd1 P1 2.2829(7) . ?
Pd1 C1 1.979(2) . ?
Pd2 S1 2.3635(6) . ?
Pd2 S2 2.3485(7) . ?
Pd2 P2 2.2943(7) . ?
Pd2 C41 1.993(2) . ?
Cl1 C98 1.764(5) . ?
Cl2 C98 1.765(4) . ?
Cl3A C99A 1.763(11) . ?
Cl3B C99B 1.818(12) . ?
Cl4A C99A 1.748(11) . ?
Cl4B C99B 1.929(12) . ?
S1 C34 1.783(2) . ?
S2 C74 1.777(3) . ?
P1 C16 1.830(2) . ?
P1 C22 1.826(3) . ?
P1 C28 1.815(3) . ?
P2 C56 1.816(2) . ?
P2 C62 1.823(2) . ?
P2 C68 1.818(2) . ?
F1 B1 1.391(4) . ?
F2 B1 1.393(4) . ?
F3 B1 1.395(4) . ?
F4 B1 1.392(4) . ?
F5 B2 1.369(4) . ?
F6 B2 1.371(5) . ?
F7 B2 1.383(4) . ?
F8 B2 1.383(5) . ?
N1 C2 1.316(4) . ?
N1 C4 1.484(5) . ?
N1 C7A 1.601(6) . ?
N1 C7B 1.411(7) . ?
N2 C3 1.322(4) . ?
N2 C10 1.492(3) . ?
N2 C13 1.486(4) . ?
N3 C42 1.332(3) . ?
N3 C44 1.482(3) . ?
N3 C47 1.484(3) . ?
N4 C43 1.320(3) . ?
N4 C50 1.477(3) . ?
N4 C53 1.488(3) . ?
C1 C2 1.383(3) . ?
C1 C3 1.389(3) . ?
C2 C3 1.399(4) . ?
C4 C5 1.519(5) . ?
C4 C6 1.528(4) . ?
C7A C8A 1.222(9) . ?
C7A C9A 1.499(9) . ?
C7B C8B 1.546(9) . ?
C7B C9B 1.407(10) . ?
C10 C11A 1.533(7) . ?
C10 C11B 1.452(8) . ?
C10 C12A 1.627(8) . ?
C10 C12B 1.438(7) . ?
C13 C14 1.520(4) . ?
C13 C15 1.515(4) . ?
C16 C17 1.391(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.395(3) . ?
C18 C19 1.384(4) . ?
C19 C20 1.393(4) . ?
C20 C21 1.389(3) . ?
C22 C23 1.398(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.394(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.377(4) . ?
C26 C27 1.400(4) . ?
C28 C29 1.395(3) . ?
C28 C33 1.404(4) . ?
C29 C30 1.394(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.387(4) . ?
C34 C35 1.395(3) . ?
C34 C39 1.394(3) . ?
C35 C36 1.392(4) . ?
C36 C37 1.387(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.398(4) . ?
C41 C42 1.388(3) . ?
C41 C43 1.386(3) . ?
C42 C43 1.399(3) . ?
C44 C45 1.530(4) . ?
C44 C46 1.521(4) . ?
C47 C48 1.530(4) . ?
C47 C49 1.527(4) . ?
C50 C51 1.516(4) . ?
C50 C52 1.526(4) . ?
C53 C54 1.521(4) . ?
C53 C55 1.523(4) . ?
C56 C57 1.398(3) . ?
C56 C61 1.396(3) . ?
C57 C58 1.392(4) . ?
C58 C59 1.384(4) . ?
C59 C60 1.387(4) . ?
C60 C61 1.388(4) . ?
C62 C63 1.403(3) . ?
C62 C67 1.399(3) . ?
C63 C64 1.390(4) . ?
C64 C65 1.391(4) . ?
C65 C66 1.383(4) . ?
C66 C67 1.393(4) . ?
C68 C69 1.394(3) . ?
C68 C73 1.406(3) . ?
C69 C70 1.391(3) . ?
C70 C71 1.392(4) . ?
C71 C72 1.388(4) . ?
C72 C73 1.390(3) . ?
C74 C75 1.395(4) . ?
C74 C79 1.389(4) . ?
C75 C76 1.388(4) . ?
C76 C77 1.372(5) . ?
C77 C78 1.385(5) . ?
C78 C79 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Pd1 S1 80.44(2) . . ?
P1 Pd1 S1 94.79(2) . . ?
P1 Pd1 S2 164.00(2) . . ?
C1 Pd1 S1 166.81(8) . . ?
C1 Pd1 S2 95.11(7) . . ?
C1 Pd1 P1 92.67(7) . . ?
S2 Pd2 S1 80.82(2) . . ?
P2 Pd2 S1 90.21(2) . . ?
P2 Pd2 S2 170.01(2) . . ?
C41 Pd2 S1 175.32(7) . . ?
C41 Pd2 S2 95.28(7) . . ?
C41 Pd2 P2 93.86(7) . . ?
Pd2 S1 Pd1 87.69(2) . . ?
C34 S1 Pd1 112.50(8) . . ?
C34 S1 Pd2 108.43(8) . . ?
Pd2 S2 Pd1 88.55(2) . . ?
C74 S2 Pd1 120.70(9) . . ?
C74 S2 Pd2 116.03(9) . . ?
C16 P1 Pd1 121.37(8) . . ?
C22 P1 Pd1 107.81(8) . . ?
C22 P1 C16 103.64(11) . . ?
C28 P1 Pd1 112.55(8) . . ?
C28 P1 C16 103.50(11) . . ?
C28 P1 C22 106.87(11) . . ?
C56 P2 Pd2 113.38(8) . . ?
C56 P2 C62 102.42(11) . . ?
C56 P2 C68 105.22(11) . . ?
C62 P2 Pd2 118.53(8) . . ?
C68 P2 Pd2 110.09(8) . . ?
C68 P2 C62 106.09(11) . . ?
C2 N1 C4 122.2(3) . . ?
C2 N1 C7A 111.7(3) . . ?
C2 N1 C7B 128.6(4) . . ?
C4 N1 C7A 126.0(3) . . ?
C7B N1 C4 109.0(4) . . ?
C7B N1 C7A 17.9(3) . . ?
C3 N2 C10 120.2(2) . . ?
C3 N2 C13 121.2(2) . . ?
C13 N2 C10 118.4(2) . . ?
C42 N3 C44 118.5(2) . . ?
C42 N3 C47 122.5(2) . . ?
C44 N3 C47 119.0(2) . . ?
C43 N4 C50 121.8(2) . . ?
C43 N4 C53 119.8(2) . . ?
C50 N4 C53 118.4(2) . . ?
C2 C1 Pd1 152.5(2) . . ?
C2 C1 C3 60.62(19) . . ?
C3 C1 Pd1 146.1(2) . . ?
N1 C2 C1 149.1(3) . . ?
N1 C2 C3 150.9(3) . . ?
C1 C2 C3 59.92(18) . . ?
N2 C3 C1 149.2(3) . . ?
N2 C3 C2 151.3(3) . . ?
C1 C3 C2 59.46(18) . . ?
N1 C4 C5 112.0(3) . . ?
N1 C4 C6 112.2(3) . . ?
C5 C4 C6 110.9(3) . . ?
C8A C7A N1 109.5(5) . . ?
C8A C7A C9A 147.0(6) . . ?
C9A C7A N1 103.0(4) . . ?
N1 C7B C8B 120.9(5) . . ?
C9B C7B N1 124.2(6) . . ?
C9B C7B C8B 114.9(6) . . ?
N2 C10 C11A 112.1(3) . . ?
N2 C10 C12A 109.9(3) . . ?
C11A C10 C12A 96.3(4) . . ?
C11B C10 N2 113.2(4) . . ?
C11B C10 C11A 18.2(4) . . ?
C11B C10 C12A 111.6(5) . . ?
C12B C10 N2 113.0(3) . . ?
C12B C10 C11A 114.1(4) . . ?
C12B C10 C11B 125.5(5) . . ?
C12B C10 C12A 23.2(3) . . ?
N2 C13 C14 111.7(2) . . ?
N2 C13 C15 112.7(2) . . ?
C15 C13 C14 110.5(3) . . ?
C17 C16 P1 121.35(19) . . ?
C17 C16 C21 119.2(2) . . ?
C21 C16 P1 119.45(19) . . ?
C16 C17 C18 120.5(2) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 120.1(2) . . ?
C21 C20 C19 120.1(3) . . ?
C20 C21 C16 120.3(2) . . ?
C23 C22 P1 118.71(19) . . ?
C27 C22 P1 122.20(19) . . ?
C27 C22 C23 119.1(2) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 120.0(3) . . ?
C26 C25 C24 120.2(3) . . ?
C25 C26 C27 120.1(3) . . ?
C22 C27 C26 120.3(2) . . ?
C29 C28 P1 122.3(2) . . ?
C29 C28 C33 119.4(2) . . ?
C33 C28 P1 118.30(19) . . ?
C30 C29 C28 119.5(3) . . ?
C31 C30 C29 120.6(3) . . ?
C30 C31 C32 120.3(3) . . ?
C33 C32 C31 119.6(3) . . ?
C32 C33 C28 120.5(2) . . ?
C35 C34 S1 116.13(19) . . ?
C39 C34 S1 123.99(19) . . ?
C39 C34 C35 119.8(2) . . ?
C36 C35 C34 119.8(2) . . ?
C37 C36 C35 120.7(3) . . ?
C38 C37 C36 119.4(3) . . ?
C37 C38 C39 120.7(3) . . ?
C34 C39 C38 119.6(2) . . ?
C42 C41 Pd2 152.02(18) . . ?
C43 C41 Pd2 147.43(18) . . ?
C43 C41 C42 60.54(17) . . ?
N3 C42 C41 146.7(2) . . ?
N3 C42 C43 153.6(2) . . ?
C41 C42 C43 59.65(17) . . ?
N4 C43 C41 147.6(2) . . ?
N4 C43 C42 152.6(2) . . ?
C41 C43 C42 59.80(17) . . ?
N3 C44 C45 111.3(2) . . ?
N3 C44 C46 111.8(2) . . ?
C46 C44 C45 110.9(2) . . ?
N3 C47 C48 111.0(2) . . ?
N3 C47 C49 111.3(2) . . ?
C49 C47 C48 114.5(2) . . ?
N4 C50 C51 111.1(2) . . ?
N4 C50 C52 110.9(2) . . ?
C51 C50 C52 112.7(2) . . ?
N4 C53 C54 111.1(2) . . ?
N4 C53 C55 111.1(2) . . ?
C54 C53 C55 112.6(2) . . ?
C57 C56 P2 120.21(19) . . ?
C61 C56 P2 119.92(18) . . ?
C61 C56 C57 119.9(2) . . ?
C58 C57 C56 119.5(3) . . ?
C59 C58 C57 120.2(3) . . ?
C58 C59 C60 120.6(3) . . ?
C59 C60 C61 119.7(3) . . ?
C60 C61 C56 120.1(2) . . ?
C63 C62 P2 117.33(18) . . ?
C67 C62 P2 124.12(19) . . ?
C67 C62 C63 118.5(2) . . ?
C64 C63 C62 120.6(2) . . ?
C63 C64 C65 120.2(3) . . ?
C66 C65 C64 119.5(2) . . ?
C65 C66 C67 120.7(2) . . ?
C66 C67 C62 120.3(2) . . ?
C69 C68 P2 122.06(18) . . ?
C69 C68 C73 119.1(2) . . ?
C73 C68 P2 118.62(18) . . ?
C70 C69 C68 120.3(2) . . ?
C69 C70 C71 120.3(2) . . ?
C72 C71 C70 119.9(2) . . ?
C71 C72 C73 120.1(2) . . ?
C72 C73 C68 120.3(2) . . ?
C75 C74 S2 116.3(2) . . ?
C79 C74 S2 124.1(2) . . ?
C79 C74 C75 119.6(3) . . ?
C76 C75 C74 119.7(3) . . ?
C77 C76 C75 120.8(3) . . ?
C76 C77 C78 119.8(3) . . ?
C77 C78 C79 120.4(3) . . ?
C74 C79 C78 119.8(3) . . ?
Cl1 C98 Cl2 111.8(2) . . ?
Cl4A C99A Cl3A 106.6(5) . . ?
Cl3B C99B Cl4B 99.2(6) . . ?
F1 B1 F2 109.7(3) . . ?
F1 B1 F3 110.4(3) . . ?
F1 B1 F4 108.8(3) . . ?
F2 B1 F3 109.6(2) . . ?
F2 B1 F4 109.4(3) . . ?
F4 B1 F3 109.0(3) . . ?
F5 B2 F6 109.6(4) . . ?
F5 B2 F7 109.9(3) . . ?
F5 B2 F8 110.5(3) . . ?
F6 B2 F7 110.2(4) . . ?
F6 B2 F8 107.9(3) . . ?
F8 B2 F7 108.7(3) . . ?

# Attachment '7710final.cif'

data_testsadabs
_database_code_depnum_ccdc_archive 'CCDC 895898'

_audit_creation_date             2012-03-14
_audit_block_code                KOZ-KA-056-03

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Title
;

_chemical_melting_point          ?
_chemical_compound_source        dichloromethane,ether
_chemical_formula_moiety         'C57 H63 N2 P2 Pt S, B F4'
_chemical_formula_sum            'C57 H63 B F4 N2 P2 Pt S'
_chemical_formula_weight         1151.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'p 21/c'
_symmetry_space_group_name_Hall  '-p 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.3202(18)
_cell_length_b                   15.5062(9)
_cell_length_c                   21.7660(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.972(5)
_cell_angle_gamma                90.00
_cell_volume                     5823.7(8)
_cell_formula_units_Z            4

_cell_measurement_temperature    100
_cell_measurement_reflns_used    205222
_cell_measurement_theta_min      2.6173
_cell_measurement_theta_max      34.9999

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0800
0.00 0.00 -1.00 0.0800
1.00 1.00 0.00 0.0800
-1.00 -1.00 0.00 0.0800
1.00 -1.00 0.00 0.0450
-1.00 1.00 0.00 0.0450

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    2.548

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.45701
_exptl_absorpt_correction_T_max  0.65626
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'

_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_reflns_number            187089
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         34.97
_reflns_number_total             25535
_reflns_number_gt                20849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.4540 and 0.6376 (SADABS).

Highest peak 2.24 at 0.1313 0.0264 0.4227 [ 0.78 A from F2A ]
Deepest hole -1.51 at 0.1194 0.9716 0.4222 [ 0.40 A from F2A ]

_iucr_refine_instructions_details
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+8.3349P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25535
_refine_ls_number_parameters     597
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2063(3) 0.9603(3) 0.3973(2) 0.0621(14) Uiso 1 1 d D . .
C1 C 0.82141(16) 0.75497(18) 0.32165(14) 0.0238(5) Uani 1 1 d . A .
C2 C 0.86532(17) 0.81523(18) 0.35576(14) 0.0255(5) Uani 1 1 d D . .
C3 C 0.89602(16) 0.77148(17) 0.30743(13) 0.0217(4) Uani 1 1 d . A .
C4A C 0.7853(3) 0.8664(4) 0.4340(3) 0.0423(12) Uiso 0.725(5) 1 d PD A 2
H4A H 0.7515 0.8225 0.4135 0.051 Uiso 0.725(5) 1 calc PR A 2
C4B C 0.8236(6) 0.9054(6) 0.4389(4) 0.025(2) Uiso 0.275(5) 1 d PD A 1
H4B H 0.8458 0.9506 0.4666 0.030 Uiso 0.275(5) 1 calc PR A 1
C5A C 0.7440(5) 0.9520(5) 0.4245(4) 0.0624(18) Uiso 0.725(5) 1 d PD A 2
H5AA H 0.6935 0.9481 0.4391 0.094 Uiso 0.725(5) 1 calc PR A 2
H5AB H 0.7391 0.9660 0.3813 0.094 Uiso 0.725(5) 1 calc PR A 2
H5AC H 0.7733 0.9961 0.4468 0.094 Uiso 0.725(5) 1 calc PR A 2
C5B C 0.7577(10) 0.9462(12) 0.3985(9) 0.052(4) Uiso 0.275(5) 1 d PD A 1
H5BA H 0.7184 0.9037 0.3881 0.078 Uiso 0.275(5) 1 calc PR A 1
H5BB H 0.7771 0.9677 0.3614 0.078 Uiso 0.275(5) 1 calc PR A 1
H5BC H 0.7360 0.9928 0.4203 0.078 Uiso 0.275(5) 1 calc PR A 1
C6A C 0.7998(4) 0.8396(4) 0.5011(3) 0.0480(15) Uiso 0.725(5) 1 d PD A 2
H6AC H 0.8322 0.8816 0.5230 0.072 Uiso 0.725(5) 1 calc PR A 2
H6AB H 0.8250 0.7844 0.5035 0.072 Uiso 0.725(5) 1 calc PR A 2
H6AA H 0.7512 0.8358 0.5191 0.072 Uiso 0.725(5) 1 calc PR A 2
C6B C 0.7955(11) 0.8345(11) 0.4790(9) 0.049(4) Uiso 0.275(5) 1 d PD A 1
H6BB H 0.7607 0.8581 0.5066 0.074 Uiso 0.275(5) 1 calc PR A 1
H6BC H 0.8390 0.8086 0.5024 0.074 Uiso 0.275(5) 1 calc PR A 1
H6BA H 0.7689 0.7915 0.4534 0.074 Uiso 0.275(5) 1 calc PR A 1
C7A C 0.9634(6) 0.9160(6) 0.4123(4) 0.0238(19) Uiso 0.275(5) 1 d PD A 1
H7A H 0.9978 0.8890 0.3845 0.029 Uiso 0.275(5) 1 calc PR A 1
C7B C 0.9225(3) 0.9227(3) 0.4262(2) 0.0341(10) Uiso 0.725(5) 1 d PD A 2
H7B H 0.9034 0.9577 0.4592 0.041 Uiso 0.725(5) 1 calc PR A 2
C8A C 0.9956(7) 0.8970(8) 0.4786(5) 0.030(2) Uiso 0.275(5) 1 d PD A 1
H8AA H 0.9934 0.8361 0.4861 0.045 Uiso 0.275(5) 1 calc PR A 1
H8AB H 0.9652 0.9268 0.5067 0.045 Uiso 0.275(5) 1 calc PR A 1
H8AC H 1.0484 0.9161 0.4845 0.045 Uiso 0.275(5) 1 calc PR A 1
C8B C 0.9912(3) 0.8715(4) 0.4548(3) 0.0415(11) Uiso 0.725(5) 1 d PD A 2
H8BC H 1.0324 0.9103 0.4682 0.062 Uiso 0.725(5) 1 calc PR A 2
H8BA H 1.0086 0.8324 0.4247 0.062 Uiso 0.725(5) 1 calc PR A 2
H8BB H 0.9759 0.8395 0.4895 0.062 Uiso 0.725(5) 1 calc PR A 2
C9A C 0.9629(8) 1.0117(7) 0.4003(6) 0.034(2) Uiso 0.275(5) 1 d PD A 1
H9AB H 0.9280 1.0394 0.4260 0.050 Uiso 0.275(5) 1 calc PR A 1
H9AA H 0.9463 1.0224 0.3578 0.050 Uiso 0.275(5) 1 calc PR A 1
H9AC H 1.0142 1.0344 0.4095 0.050 Uiso 0.275(5) 1 calc PR A 1
C9B C 0.9442(3) 0.9851(4) 0.3763(3) 0.0427(12) Uiso 0.725(5) 1 d PD A 2
H9BB H 0.8992 1.0171 0.3609 0.064 Uiso 0.725(5) 1 calc PR A 2
H9BA H 0.9637 0.9532 0.3432 0.064 Uiso 0.725(5) 1 calc PR A 2
H9BC H 0.9833 1.0242 0.3934 0.064 Uiso 0.725(5) 1 calc PR A 2
C10A C 0.9471(3) 0.6952(3) 0.22159(19) 0.0282(8) Uiso 0.725(5) 1 d PD A 5
H10 H 0.9987 0.6926 0.2064 0.034 Uiso 0.725(5) 1 calc PR A 5
C10B C 0.9096(7) 0.6845(6) 0.2233(5) 0.033(2) Uiso 0.275(5) 1 d PD A 6
H10A H 0.8596 0.6728 0.2395 0.039 Uiso 0.275(5) 1 calc PR A 6
C11 C 0.8909(3) 0.7221(3) 0.1674(2) 0.0576(12) Uani 1 1 d D . .
H11C H 0.9057 0.7775 0.1526 0.086 Uiso 0.725(5) 1 calc PR A 5
H11A H 0.8394 0.7254 0.1804 0.086 Uiso 0.725(5) 1 calc PR A 5
H11B H 0.8921 0.6804 0.1349 0.086 Uiso 0.725(5) 1 calc PR A 5
H11E H 0.8561 0.7694 0.1721 0.086 Uiso 0.275(5) 1 calc PR A 6
H11D H 0.8663 0.6804 0.1396 0.086 Uiso 0.275(5) 1 calc PR A 6
H11F H 0.9371 0.7430 0.1511 0.086 Uiso 0.275(5) 1 calc PR A 6
C12A C 0.9294(3) 0.6051(3) 0.2451(2) 0.0327(9) Uiso 0.725(5) 1 d PD A 5
H12B H 0.9300 0.5645 0.2119 0.049 Uiso 0.725(5) 1 calc PR A 5
H12A H 0.8792 0.6051 0.2607 0.049 Uiso 0.725(5) 1 calc PR A 5
H12C H 0.9680 0.5893 0.2775 0.049 Uiso 0.725(5) 1 calc PR A 5
C12B C 0.9528(8) 0.5956(9) 0.2268(6) 0.035(3) Uiso 0.275(5) 1 d P A 6
H12D H 0.9240 0.5546 0.2009 0.052 Uiso 0.275(5) 1 calc PR A 6
H12E H 0.9572 0.5753 0.2686 0.052 Uiso 0.275(5) 1 calc PR A 6
H12F H 1.0036 0.6025 0.2130 0.052 Uiso 0.275(5) 1 calc PR A 6
C13A C 1.0307(3) 0.7991(3) 0.2899(2) 0.0293(8) Uiso 0.725(5) 1 d PD A 5
H13 H 1.0231 0.8371 0.3249 0.035 Uiso 0.725(5) 1 calc PR A 5
C13B C 1.0284(6) 0.7742(7) 0.2645(5) 0.036(3) Uiso 0.275(5) 1 d PD A 6
H13A H 1.0392 0.7492 0.2248 0.043 Uiso 0.275(5) 1 calc PR A 6
C14 C 1.0870(3) 0.7345(3) 0.3120(3) 0.0636(14) Uani 1 1 d D . .
H14C H 1.1346 0.7623 0.3265 0.095 Uiso 0.725(5) 1 calc PR A 5
H14B H 1.0961 0.6958 0.2790 0.095 Uiso 0.725(5) 1 calc PR A 5
H14A H 1.0674 0.7027 0.3452 0.095 Uiso 0.725(5) 1 calc PR A 5
H14E H 1.0773 0.7546 0.3524 0.095 Uiso 0.275(5) 1 calc PR A 6
H14F H 1.1383 0.7510 0.3033 0.095 Uiso 0.275(5) 1 calc PR A 6
H14D H 1.0824 0.6728 0.3106 0.095 Uiso 0.275(5) 1 calc PR A 6
C15A C 1.0549(4) 0.8559(4) 0.2386(3) 0.0431(12) Uiso 0.725(5) 1 d PD A 5
H15B H 1.0139 0.8957 0.2265 0.065 Uiso 0.725(5) 1 calc PR A 5
H15A H 1.0653 0.8207 0.2040 0.065 Uiso 0.725(5) 1 calc PR A 5
H15C H 1.1008 0.8873 0.2528 0.065 Uiso 0.725(5) 1 calc PR A 5
C15B C 1.0294(10) 0.8700(11) 0.2556(8) 0.045(3) Uiso 0.275(5) 1 d P A 6
H15E H 1.0001 0.8971 0.2857 0.068 Uiso 0.275(5) 1 calc PR A 6
H15D H 1.0068 0.8839 0.2150 0.068 Uiso 0.275(5) 1 calc PR A 6
H15F H 1.0819 0.8903 0.2604 0.068 Uiso 0.275(5) 1 calc PR A 6
C16 C 0.72045(18) 0.90064(19) 0.24136(15) 0.0288(6) Uani 1 1 d . . .
C17 C 0.7948(2) 0.9229(2) 0.22767(16) 0.0323(6) Uani 1 1 d . . .
H17 H 0.8280 0.8802 0.2156 0.039 Uiso 1 1 calc R . .
C18 C 0.8204(2) 1.0075(2) 0.23172(19) 0.0403(8) Uani 1 1 d . . .
H18 H 0.8701 1.0215 0.2220 0.048 Uiso 1 1 calc R . .
C19 C 0.7708(2) 1.0719(2) 0.2507(2) 0.0437(9) Uani 1 1 d . . .
H19 H 0.7876 1.1288 0.2538 0.052 Uiso 1 1 calc R . .
C20 C 0.6967(2) 1.0507(2) 0.2646(2) 0.0430(8) Uani 1 1 d . . .
H20 H 0.6639 1.0934 0.2775 0.052 Uiso 1 1 calc R . .
C21 C 0.6711(2) 0.9660(2) 0.25961(19) 0.0364(7) Uani 1 1 d . . .
H21 H 0.6210 0.9524 0.2684 0.044 Uiso 1 1 calc R . .
C22 C 0.52704(17) 0.7336(2) 0.32228(15) 0.0284(6) Uani 1 1 d . . .
C23 C 0.5570(2) 0.8120(2) 0.34561(16) 0.0313(6) Uani 1 1 d . . .
H23 H 0.6096 0.8236 0.3447 0.038 Uiso 1 1 calc R . .
C24 C 0.5094(2) 0.8726(2) 0.37016(19) 0.0403(8) Uani 1 1 d . . .
H24 H 0.5302 0.9243 0.3857 0.048 Uiso 1 1 calc R . .
C25 C 0.4316(3) 0.8566(3) 0.3716(2) 0.0514(11) Uani 1 1 d . . .
H25 H 0.3998 0.8978 0.3875 0.062 Uiso 1 1 calc R . .
C26 C 0.4002(2) 0.7790(3) 0.3492(2) 0.0483(10) Uani 1 1 d . . .
H26 H 0.3475 0.7684 0.3501 0.058 Uiso 1 1 calc R . .
C27 C 0.4480(2) 0.7171(2) 0.3253(2) 0.0376(7) Uani 1 1 d . . .
H27 H 0.4272 0.6646 0.3114 0.045 Uiso 1 1 calc R . .
C28 C 0.56039(17) 0.64595(18) 0.20740(14) 0.0260(5) Uani 1 1 d . . .
C29 C 0.48563(19) 0.6659(2) 0.18179(17) 0.0316(6) Uani 1 1 d . . .
H29 H 0.4493 0.6886 0.2064 0.038 Uiso 1 1 calc R . .
C30 C 0.4658(2) 0.6516(2) 0.11920(18) 0.0399(8) Uani 1 1 d . . .
H30 H 0.4160 0.6646 0.1022 0.048 Uiso 1 1 calc R . .
C31 C 0.5193(2) 0.6184(2) 0.08227(17) 0.0391(8) Uani 1 1 d . . .
H31 H 0.5052 0.6088 0.0406 0.047 Uiso 1 1 calc R . .
C32 C 0.5936(2) 0.5992(2) 0.10658(16) 0.0366(7) Uani 1 1 d . . .
H32 H 0.6296 0.5771 0.0815 0.044 Uiso 1 1 calc R . .
C33 C 0.61413(19) 0.6133(2) 0.16930(15) 0.0303(6) Uani 1 1 d . . .
H33 H 0.6642 0.6008 0.1858 0.036 Uiso 1 1 calc R . .
C34 C 0.55314(15) 0.55281(18) 0.31909(14) 0.0245(5) Uani 1 1 d . . .
C35 C 0.54650(16) 0.48004(19) 0.28167(15) 0.0264(5) Uani 1 1 d . . .
H35 H 0.5604 0.4832 0.2414 0.032 Uiso 1 1 calc R . .
C36 C 0.51933(17) 0.4027(2) 0.30382(16) 0.0294(6) Uani 1 1 d . . .
H36 H 0.5152 0.3543 0.2785 0.035 Uiso 1 1 calc R . .
C37 C 0.49848(19) 0.3980(2) 0.36368(17) 0.0332(6) Uani 1 1 d . . .
H37 H 0.4803 0.3463 0.3786 0.040 Uiso 1 1 calc R . .
C38 C 0.5046(2) 0.4698(2) 0.40133(17) 0.0350(7) Uani 1 1 d . . .
H38 H 0.4903 0.4663 0.4415 0.042 Uiso 1 1 calc R . .
C39 C 0.53201(18) 0.5473(2) 0.37942(16) 0.0307(6) Uani 1 1 d . . .
H39 H 0.5363 0.5954 0.4050 0.037 Uiso 1 1 calc R . .
C40 C 0.73098(17) 0.4835(2) 0.34478(18) 0.0336(7) Uani 1 1 d . . .
C41A C 0.7403(5) 0.4625(5) 0.2913(4) 0.0324(17) Uiso 0.50 1 d P B 1
H41 H 0.7556 0.5045 0.2643 0.039 Uiso 0.50 1 calc PR B 1
C41B C 0.7453(4) 0.4724(4) 0.2764(3) 0.0229(12) Uiso 0.50 1 d P B 2
H41A H 0.7627 0.5189 0.2544 0.027 Uiso 0.50 1 calc PR B 2
C42A C 0.7288(4) 0.3779(5) 0.2695(4) 0.0337(13) Uiso 0.50 1 d P B 1
H42 H 0.7385 0.3629 0.2295 0.040 Uiso 0.50 1 calc PR B 1
C42B C 0.7323(4) 0.3933(4) 0.2473(3) 0.0287(12) Uiso 0.50 1 d P B 2
H42A H 0.7393 0.3865 0.2057 0.034 Uiso 0.50 1 calc PR B 2
C43A C 0.7024(4) 0.3172(4) 0.3100(4) 0.0309(12) Uiso 0.50 1 d P B 1
H43 H 0.6937 0.2608 0.2967 0.037 Uiso 0.50 1 calc PR B 1
C43B C 0.7085(4) 0.3241(4) 0.2825(3) 0.0289(11) Uiso 0.50 1 d P B 2
H43A H 0.7006 0.2707 0.2635 0.035 Uiso 0.50 1 calc PR B 2
C44A C 0.6892(4) 0.3392(5) 0.3689(4) 0.0331(13) Uiso 0.50 1 d P B 1
H44 H 0.6712 0.2975 0.3948 0.040 Uiso 0.50 1 calc PR B 1
C44B C 0.6966(4) 0.3315(4) 0.3427(3) 0.0274(11) Uiso 0.50 1 d P B 2
H44A H 0.6802 0.2843 0.3644 0.033 Uiso 0.50 1 calc PR B 2
C45A C 0.7022(4) 0.4232(4) 0.3913(3) 0.0263(11) Uiso 0.50 1 d P B 1
H45 H 0.6937 0.4398 0.4312 0.032 Uiso 0.50 1 calc PR B 1
C45B C 0.7092(4) 0.4119(4) 0.3722(3) 0.0246(11) Uiso 0.50 1 d P B 2
H45A H 0.7018 0.4151 0.4139 0.030 Uiso 0.50 1 calc PR B 2
C46 C 0.86247(16) 0.57487(19) 0.39583(13) 0.0247(5) Uani 1 1 d . . .
C47 C 0.90162(18) 0.5001(2) 0.38094(16) 0.0310(6) Uani 1 1 d . B .
H47 H 0.8753 0.4568 0.3581 0.037 Uiso 1 1 calc R . .
C48 C 0.97991(19) 0.4901(2) 0.40012(17) 0.0364(7) Uani 1 1 d . . .
H48 H 1.0057 0.4400 0.3902 0.044 Uiso 1 1 calc R B .
C49 C 1.01958(19) 0.5543(3) 0.43393(18) 0.0370(7) Uani 1 1 d . B .
H49 H 1.0719 0.5475 0.4465 0.044 Uiso 1 1 calc R . .
C50 C 0.98123(19) 0.6283(2) 0.44889(17) 0.0355(7) Uani 1 1 d . . .
H50 H 1.0079 0.6717 0.4713 0.043 Uiso 1 1 calc R B .
C51 C 0.90275(18) 0.6383(2) 0.43057(15) 0.0294(6) Uani 1 1 d . B .
H51 H 0.8770 0.6878 0.4416 0.035 Uiso 1 1 calc R . .
C52 C 0.72446(18) 0.6008(3) 0.45160(15) 0.0340(7) Uani 1 1 d . . .
C53A C 0.7543(4) 0.5355(5) 0.4969(3) 0.0266(11) Uiso 0.50 1 d P B 1
H53 H 0.7863 0.4907 0.4864 0.032 Uiso 0.50 1 calc PR B 1
C53B C 0.7583(4) 0.5659(5) 0.5048(4) 0.0353(14) Uiso 0.50 1 d P B 2
H53A H 0.8001 0.5288 0.5020 0.042 Uiso 0.50 1 calc PR B 2
C54A C 0.7314(4) 0.5451(5) 0.5566(3) 0.0349(13) Uiso 0.50 1 d P B 1
H54 H 0.7503 0.5073 0.5875 0.042 Uiso 0.50 1 calc PR B 1
C54B C 0.7340(6) 0.5825(7) 0.5627(4) 0.0484(19) Uiso 0.50 1 d P B 2
H54A H 0.7547 0.5519 0.5970 0.058 Uiso 0.50 1 calc PR B 2
C55A C 0.6812(4) 0.6099(5) 0.5701(3) 0.0336(13) Uiso 0.50 1 d P B 1
H55 H 0.6671 0.6161 0.6101 0.040 Uiso 0.50 1 calc PR B 1
C55B C 0.6776(5) 0.6464(6) 0.5685(4) 0.0445(18) Uiso 0.50 1 d P B 2
H55A H 0.6623 0.6597 0.6073 0.053 Uiso 0.50 1 calc PR B 2
C56A C 0.6517(4) 0.6653(5) 0.5252(3) 0.0294(14) Uiso 0.50 1 d P B 1
H56 H 0.6179 0.7091 0.5343 0.035 Uiso 0.50 1 calc PR B 1
C56B C 0.6446(5) 0.6897(6) 0.5178(4) 0.0377(17) Uiso 0.50 1 d P B 2
H56A H 0.6064 0.7307 0.5224 0.045 Uiso 0.50 1 calc PR B 2
C57A C 0.6733(5) 0.6551(6) 0.4653(4) 0.0287(18) Uiso 0.50 1 d P B 1
H57 H 0.6495 0.6893 0.4341 0.034 Uiso 0.50 1 calc PR B 1
C57B C 0.6683(5) 0.6721(6) 0.4598(4) 0.0269(17) Uiso 0.50 1 d P B 2
H57A H 0.6492 0.7047 0.4261 0.032 Uiso 0.50 1 calc PR B 2
F1A F 0.2237(3) 1.0178(3) 0.3510(2) 0.0640(14) Uiso 0.657(8) 1 d PD C 3
F1B F 0.2136(5) 1.0374(5) 0.3667(4) 0.062(3) Uiso 0.343(8) 1 d PD C 4
F2A F 0.1421(3) 0.9775(5) 0.4230(4) 0.113(3) Uiso 0.657(8) 1 d PD C 3
F2B F 0.1637(6) 0.9762(6) 0.4497(4) 0.071(3) Uiso 0.343(8) 1 d PD C 4
F3A F 0.2131(4) 0.8754(3) 0.3739(3) 0.092(2) Uiso 0.657(8) 1 d PD C 3
F3B F 0.1545(5) 0.9074(5) 0.3619(4) 0.066(3) Uiso 0.343(8) 1 d PD C 4
F4A F 0.2712(2) 0.9646(3) 0.4427(2) 0.0642(14) Uiso 0.657(8) 1 d PD C 3
F4B F 0.2732(5) 0.9225(8) 0.4148(6) 0.170(8) Uiso 0.343(8) 1 d PD C 4
N1A N 0.8855(5) 0.8770(5) 0.4002(4) 0.0209(16) Uiso 0.275(5) 1 d PD A 1
N1B N 0.8589(3) 0.8649(3) 0.40360(19) 0.0319(8) Uiso 0.725(5) 1 d PD A 2
N2 N 0.95155(17) 0.75575(19) 0.27130(13) 0.0340(6) Uani 1 1 d D . .
P1 P 0.58977(4) 0.65424(5) 0.28985(4) 0.02286(13) Uani 1 1 d . A .
P2 P 0.75818(4) 0.58907(5) 0.37513(3) 0.02312(13) Uani 1 1 d . A .
Pt1 Pt 0.718767(5) 0.696170(7) 0.307602(5) 0.02098(3) Uani 1 1 d . . .
S1 S 0.68180(5) 0.79555(5) 0.22805(4) 0.02846(14) Uani 1 1 d . A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0194(11) 0.0238(11) 0.0280(12) 0.0040(10) -0.0001(9) -0.0003(9)
C2 0.0258(12) 0.0255(12) 0.0251(12) -0.0014(9) 0.0020(10) 0.0031(9)
C3 0.0215(11) 0.0190(10) 0.0246(12) -0.0005(9) 0.0013(9) 0.0001(8)
C11 0.070(3) 0.047(2) 0.052(3) 0.006(2) -0.014(2) -0.004(2)
C14 0.060(3) 0.040(2) 0.086(4) 0.007(2) -0.021(3) -0.014(2)
C16 0.0272(13) 0.0246(12) 0.0332(14) 0.0056(11) -0.0059(11) -0.0029(10)
C17 0.0322(15) 0.0257(13) 0.0392(16) 0.0063(12) 0.0040(12) -0.0019(11)
C18 0.0357(17) 0.0313(16) 0.054(2) 0.0090(15) 0.0027(15) -0.0089(13)
C19 0.044(2) 0.0238(14) 0.062(2) 0.0068(15) -0.0036(18) -0.0048(13)
C20 0.0357(17) 0.0289(15) 0.063(2) -0.0011(16) -0.0050(17) 0.0044(13)
C21 0.0260(14) 0.0303(15) 0.052(2) 0.0035(14) -0.0037(13) 0.0012(11)
C22 0.0221(12) 0.0269(13) 0.0362(15) 0.0004(11) 0.0022(11) 0.0046(10)
C23 0.0310(14) 0.0282(14) 0.0345(15) -0.0002(11) 0.0014(12) 0.0033(11)
C24 0.046(2) 0.0307(16) 0.0449(19) -0.0040(14) 0.0058(16) 0.0080(14)
C25 0.046(2) 0.044(2) 0.067(3) -0.0013(19) 0.019(2) 0.0182(17)
C26 0.0263(16) 0.045(2) 0.075(3) 0.003(2) 0.0138(18) 0.0090(14)
C27 0.0234(14) 0.0347(16) 0.055(2) -0.0005(15) 0.0032(14) 0.0041(12)
C28 0.0243(12) 0.0224(11) 0.0303(13) 0.0008(10) -0.0037(10) -0.0019(9)
C29 0.0256(13) 0.0265(13) 0.0411(17) -0.0001(12) -0.0073(12) 0.0002(11)
C30 0.0381(18) 0.0330(16) 0.0451(19) -0.0005(14) -0.0171(15) -0.0006(13)
C31 0.048(2) 0.0328(16) 0.0338(16) 0.0015(13) -0.0109(14) -0.0031(14)
C32 0.0429(18) 0.0339(16) 0.0322(15) 0.0020(12) -0.0003(13) -0.0031(13)
C33 0.0291(14) 0.0299(14) 0.0314(14) 0.0017(11) -0.0010(11) -0.0010(11)
C34 0.0151(10) 0.0238(11) 0.0343(14) 0.0025(10) 0.0007(9) -0.0015(8)
C35 0.0211(11) 0.0249(12) 0.0329(14) 0.0023(10) -0.0001(10) 0.0010(9)
C36 0.0236(12) 0.0239(12) 0.0398(16) 0.0019(11) -0.0024(11) -0.0014(10)
C37 0.0258(13) 0.0282(14) 0.0458(18) 0.0069(13) 0.0037(12) -0.0056(11)
C38 0.0331(15) 0.0358(16) 0.0369(16) 0.0035(13) 0.0079(13) -0.0062(13)
C39 0.0267(13) 0.0308(14) 0.0348(15) 0.0001(12) 0.0048(11) -0.0040(11)
C40 0.0187(12) 0.0256(13) 0.055(2) 0.0039(13) -0.0051(12) 0.0003(10)
C46 0.0189(11) 0.0316(13) 0.0231(12) 0.0071(10) 0.0001(9) 0.0022(9)
C47 0.0251(13) 0.0337(15) 0.0334(15) -0.0007(12) -0.0018(11) 0.0039(11)
C48 0.0261(14) 0.0425(18) 0.0397(17) 0.0014(14) -0.0022(12) 0.0079(13)
C49 0.0217(13) 0.0448(18) 0.0431(18) 0.0102(15) -0.0055(12) 0.0035(12)
C50 0.0281(14) 0.0364(16) 0.0400(17) 0.0051(13) -0.0095(13) -0.0037(12)
C51 0.0241(13) 0.0306(14) 0.0323(14) 0.0043(11) -0.0036(11) 0.0011(10)
C52 0.0227(13) 0.055(2) 0.0249(13) 0.0082(13) 0.0039(10) -0.0019(13)
N2 0.0366(14) 0.0335(13) 0.0341(14) 0.0050(11) 0.0159(11) 0.0097(11)
P1 0.0171(3) 0.0213(3) 0.0297(3) 0.0008(2) -0.0007(2) -0.0002(2)
P2 0.0183(3) 0.0268(3) 0.0241(3) 0.0047(3) 0.0011(2) 0.0004(2)
Pt1 0.01624(4) 0.02254(5) 0.02389(5) 0.00331(4) 0.00022(3) -0.00041(3)
S1 0.0284(3) 0.0239(3) 0.0315(3) 0.0068(3) -0.0060(3) -0.0040(2)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F2A 1.315(6) . y
B1 F4B 1.324(7) . y
B1 F1B 1.378(6) . y
B1 F1A 1.396(5) . y
B1 F3B 1.397(6) . y
B1 F3A 1.421(6) . y
B1 F2B 1.433(6) . y
B1 F4A 1.433(5) . y
C1 C3 1.379(4) . y
C1 C2 1.380(4) . y
C1 Pt1 1.998(3) . y
C2 N1B 1.308(5) . y
C2 N1A 1.385(8) . y
C2 C3 1.395(4) . y
C3 N2 1.317(4) . y
C4A N1B 1.485(7) . y
C4A C5A 1.513(8) . y
C4A C6A 1.518(8) . y
C4A H4A 0.9800 . n
C4B N1A 1.487(11) . y
C4B C6B 1.510(13) . y
C4B C5B 1.517(13) . y
C4B H4B 0.9800 . n
C5A H5AA 0.9600 . n
C5A H5AB 0.9600 . n
C5A H5AC 0.9600 . n
C5B H5BA 0.9600 . n
C5B H5BB 0.9600 . n
C5B H5BC 0.9600 . n
C6A H6AC 0.9600 . n
C6A H6AB 0.9600 . n
C6A H6AA 0.9600 . n
C6B H6BB 0.9600 . n
C6B H6BC 0.9600 . n
C6B H6BA 0.9600 . n
C7A N1A 1.480(11) . y
C7A C9A 1.507(12) . y
C7A C8A 1.530(11) . y
C7A H7A 0.9800 . n
C7B N1B 1.472(6) . y
C7B C8B 1.517(7) . y
C7B C9B 1.526(7) . y
C7B H7B 0.9800 . n
C8A H8AA 0.9600 . n
C8A H8AB 0.9600 . n
C8A H8AC 0.9600 . n
C8B H8BC 0.9600 . n
C8B H8BA 0.9600 . n
C8B H8BB 0.9600 . n
C9A H9AB 0.9600 . n
C9A H9AA 0.9600 . n
C9A H9AC 0.9600 . n
C9B H9BB 0.9600 . n
C9B H9BA 0.9600 . n
C9B H9BC 0.9600 . n
C10A N2 1.430(5) . y
C10A C11 1.522(6) . y
C10A C12A 1.527(6) . y
C10A H10 0.9800 . n
C10B C11 1.362(9) . y
C10B C12B 1.567(17) . y
C10B N2 1.646(10) . y
C10B H10A 0.9800 . n
C11 H11C 0.9600 . n
C11 H11A 0.9600 . n
C11 H11B 0.9600 . n
C11 H11E 0.9600 . n
C11 H11D 0.9600 . n
C11 H11F 0.9600 . n
C12A H12B 0.9600 . n
C12A H12A 0.9600 . n
C12A H12C 0.9600 . n
C12B H12D 0.9600 . n
C12B H12E 0.9600 . n
C12B H12F 0.9600 . n
C13A C14 1.451(6) . y
C13A C15A 1.509(7) . y
C13A N2 1.549(5) . y
C13A H13 0.9800 . n
C13B N2 1.381(10) . y
C13B C15B 1.498(19) . y
C13B C14 1.515(10) . y
C13B H13A 0.9800 . n
C14 H14C 0.9600 . n
C14 H14B 0.9600 . n
C14 H14A 0.9600 . n
C14 H14E 0.9600 . n
C14 H14F 0.9600 . n
C14 H14D 0.9600 . n
C15A H15B 0.9600 . n
C15A H15A 0.9600 . n
C15A H15C 0.9600 . n
C15B H15E 0.9600 . n
C15B H15D 0.9600 . n
C15B H15F 0.9600 . n
C16 C17 1.390(5) . y
C16 C21 1.405(5) . y
C16 S1 1.776(3) . y
C17 C18 1.385(5) . y
C17 H17 0.9300 . n
C18 C19 1.402(6) . y
C18 H18 0.9300 . n
C19 C20 1.384(6) . y
C19 H19 0.9300 . n
C20 C21 1.387(5) . y
C20 H20 0.9300 . n
C21 H21 0.9300 . n
C22 C27 1.400(5) . y
C22 C23 1.400(5) . y
C22 P1 1.823(3) . y
C23 C24 1.388(5) . y
C23 H23 0.9300 . n
C24 C25 1.373(6) . y
C24 H24 0.9300 . n
C25 C26 1.391(7) . y
C25 H25 0.9300 . n
C26 C27 1.397(5) . y
C26 H26 0.9300 . n
C27 H27 0.9300 . n
C28 C33 1.395(5) . y
C28 C29 1.399(4) . y
C28 P1 1.827(3) . y
C29 C30 1.394(5) . y
C29 H29 0.9300 . n
C30 C31 1.379(6) . y
C30 H30 0.9300 . n
C31 C32 1.380(5) . y
C31 H31 0.9300 . n
C32 C33 1.398(5) . y
C32 H32 0.9300 . n
C33 H33 0.9300 . n
C34 C35 1.391(4) . y
C34 C39 1.396(4) . y
C34 P1 1.831(3) . y
C35 C36 1.390(4) . y
C35 H35 0.9300 . n
C36 C37 1.384(5) . y
C36 H36 0.9300 . n
C37 C38 1.381(5) . y
C37 H37 0.9300 . n
C38 C39 1.391(5) . y
C38 H38 0.9300 . n
C39 H39 0.9300 . n
C40 C41A 1.233(9) . y
C40 C45B 1.330(7) . y
C40 C45A 1.495(7) . y
C40 C41B 1.539(8) . y
C40 P2 1.813(3) . y
C41A C42A 1.403(11) . y
C41A H41 0.9300 . n
C41B C42B 1.390(9) . y
C41B H41A 0.9300 . n
C42A C43A 1.394(11) . y
C42A H42 0.9300 . n
C42B C43B 1.401(10) . y
C42B H42A 0.9300 . n
C43A C44A 1.365(10) . y
C43A H43 0.9300 . n
C43B C44B 1.349(10) . y
C43B H43A 0.9300 . n
C44A C45A 1.402(10) . y
C44A H44 0.9300 . n
C44B C45B 1.411(9) . y
C44B H44A 0.9300 . n
C45A H45 0.9300 . n
C45B H45A 0.9300 . n
C46 C51 1.391(4) . y
C46 C47 1.396(4) . y
C46 P2 1.837(3) . y
C47 C48 1.392(4) . y
C47 H47 0.9300 . n
C48 C49 1.385(5) . y
C48 H48 0.9300 . n
C49 C50 1.380(5) . y
C49 H49 0.9300 . n
C50 C51 1.392(4) . y
C50 H50 0.9300 . n
C51 H51 0.9300 . n
C52 C57A 1.276(9) . y
C52 C53B 1.363(8) . y
C52 C53A 1.475(7) . y
C52 C57B 1.493(9) . y
C52 P2 1.820(3) . y
C53A C54A 1.399(10) . y
C53A H53 0.9300 . n
C53B C54B 1.387(12) . y
C53B H53A 0.9300 . n
C54A C55A 1.378(11) . y
C54A H54 0.9300 . n
C54B C55B 1.406(13) . y
C54B H54A 0.9300 . n
C55A C56A 1.366(11) . y
C55A H55 0.9300 . n
C55B C56B 1.371(13) . y
C55B H55A 0.9300 . n
C56A C57A 1.395(11) . y
C56A H56 0.9300 . n
C56B C57B 1.388(12) . y
C56B H56A 0.9300 . n
C57A H57 0.9300 . n
C57B H57A 0.9300 . n
P1 Pt1 2.3269(7) . y
P2 Pt1 2.2826(7) . y
Pt1 S1 2.3645(7) . y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2A B1 F4B 135.8(7) . . y
F2A B1 F1B 98.4(6) . . y
F4B B1 F1B 114.1(6) . . y
F2A B1 F1A 114.9(5) . . y
F4B B1 F1A 104.6(7) . . y
F1B B1 F1A 20.7(4) . . y
F2A B1 F3B 80.0(5) . . y
F4B B1 F3B 113.7(6) . . y
F1B B1 F3B 108.9(5) . . y
F1A B1 F3B 98.4(5) . . y
F2A B1 F3A 116.1(5) . . y
F4B B1 F3A 66.1(6) . . y
F1B B1 F3A 128.1(5) . . y
F1A B1 F3A 107.7(4) . . y
F3B B1 F3A 47.7(4) . . y
F2A B1 F2B 27.5(5) . . y
F4B B1 F2B 110.1(6) . . y
F1B B1 F2B 108.1(5) . . y
F1A B1 F2B 128.5(5) . . y
F3B B1 F2B 100.9(5) . . y
F3A B1 F2B 120.6(5) . . y
F2A B1 F4A 109.8(4) . . y
F4B B1 F4A 37.6(6) . . y
F1B B1 F4A 101.1(5) . . y
F1A B1 F4A 105.2(4) . . y
F3B B1 F4A 146.7(5) . . y
F3A B1 F4A 101.9(4) . . y
F2B B1 F4A 82.5(5) . . y
C3 C1 C2 60.8(2) . . y
C3 C1 Pt1 152.8(2) . . y
C2 C1 Pt1 146.4(2) . . y
N1B C2 C1 138.3(3) . . y
N1B C2 N1A 21.6(3) . . y
C1 C2 N1A 159.8(4) . . y
N1B C2 C3 162.0(3) . . y
C1 C2 C3 59.6(2) . . y
N1A C2 C3 140.7(4) . . y
N2 C3 C1 147.9(3) . . y
N2 C3 C2 152.4(3) . . y
C1 C3 C2 59.7(2) . . y
N1B C4A C5A 111.4(5) . . y
N1B C4A C6A 110.4(5) . . y
C5A C4A C6A 114.1(6) . . y
N1B C4A H4A 106.8 . . n
C5A C4A H4A 106.8 . . n
C6A C4A H4A 106.8 . . n
N1A C4B C6B 113.3(10) . . y
N1A C4B C5B 109.7(10) . . y
C6B C4B C5B 112.0(12) . . y
N1A C4B H4B 107.2 . . n
C6B C4B H4B 107.2 . . n
C5B C4B H4B 107.2 . . n
C4A C5A H5AA 109.5 . . n
C4A C5A H5AB 109.5 . . n
H5AA C5A H5AB 109.5 . . n
C4A C5A H5AC 109.5 . . n
H5AA C5A H5AC 109.5 . . n
H5AB C5A H5AC 109.5 . . n
C4A C6A H6AC 109.5 . . n
C4A C6A H6AB 109.5 . . n
H6AC C6A H6AB 109.5 . . n
C4A C6A H6AA 109.5 . . n
H6AC C6A H6AA 109.5 . . n
H6AB C6A H6AA 109.5 . . n
N1A C7A C9A 112.4(9) . . y
N1A C7A C8A 110.0(8) . . y
C9A C7A C8A 110.4(9) . . y
N1A C7A H7A 108.0 . . n
C9A C7A H7A 108.0 . . n
C8A C7A H7A 108.0 . . n
N1B C7B C8B 110.9(4) . . y
N1B C7B C9B 111.8(4) . . y
C8B C7B C9B 113.0(4) . . y
N1B C7B H7B 106.9 . . n
C8B C7B H7B 106.9 . . n
C9B C7B H7B 106.9 . . n
C7B C8B H8BC 109.5 . . n
C7B C8B H8BA 109.5 . . n
H8BC C8B H8BA 109.5 . . n
C7B C8B H8BB 109.5 . . n
H8BC C8B H8BB 109.5 . . n
H8BA C8B H8BB 109.5 . . n
C7B C9B H9BB 109.5 . . n
C7B C9B H9BA 109.5 . . n
H9BB C9B H9BA 109.5 . . n
C7B C9B H9BC 109.5 . . n
H9BB C9B H9BC 109.5 . . n
H9BA C9B H9BC 109.5 . . n
N2 C10A C11 113.3(4) . . y
N2 C10A C12A 110.3(4) . . y
C11 C10A C12A 112.2(4) . . y
N2 C10A H10 106.9 . . n
C11 C10A H10 106.9 . . n
C12A C10A H10 106.9 . . n
C11 C10B C12B 119.7(9) . . y
C11 C10B N2 109.8(6) . . y
C12B C10B N2 112.1(8) . . y
C11 C10B H10A 104.6 . . n
C12B C10B H10A 104.6 . . n
N2 C10B H10A 104.6 . . n
C10B C11 C10A 26.3(5) . . y
C10B C11 H11C 129.2 . . n
C10A C11 H11C 109.5 . . n
C10B C11 H11A 85.0 . . n
C10A C11 H11A 109.5 . . n
H11C C11 H11A 109.5 . . n
C10B C11 H11B 110.6 . . n
C10A C11 H11B 109.5 . . n
H11C C11 H11B 109.5 . . n
H11A C11 H11B 109.5 . . n
C10B C11 H11E 109.5 . . n
C10A C11 H11E 119.4 . . n
H11C C11 H11E 62.7 . . n
H11A C11 H11E 47.2 . . n
H11B C11 H11E 130.3 . . n
C10B C11 H11D 109.5 . . n
C10A C11 H11D 121.6 . . n
H11C C11 H11D 120.6 . . n
H11A C11 H11D 81.3 . . n
H11B C11 H11D 28.2 . . n
H11E C11 H11D 109.5 . . n
C10B C11 H11F 109.5 . . n
C10A C11 H11F 83.2 . . n
H11C C11 H11F 47.0 . . n
H11A C11 H11F 156.5 . . n
H11B C11 H11F 83.3 . . n
H11E C11 H11F 109.5 . . n
H11D C11 H11F 109.5 . . n
C14 C13A C15A 115.3(5) . . y
C14 C13A N2 109.9(3) . . y
C15A C13A N2 110.9(4) . . y
C14 C13A H13 106.8 . . n
C15A C13A H13 106.8 . . n
N2 C13A H13 106.8 . . n
N2 C13B C15B 104.0(10) . . y
N2 C13B C14 115.9(7) . . y
C15B C13B C14 118.5(10) . . y
N2 C13B H13A 105.8 . . n
C15B C13B H13A 105.8 . . n
C14 C13B H13A 105.8 . . n
C13A C14 C13B 26.1(4) . . y
C13A C14 H14C 109.5 . . n
C13B C14 H14C 123.2 . . n
C13A C14 H14B 109.5 . . n
C13B C14 H14B 83.5 . . n
H14C C14 H14B 109.5 . . n
C13A C14 H14A 109.5 . . n
C13B C14 H14A 117.5 . . n
H14C C14 H14A 109.5 . . n
H14B C14 H14A 109.5 . . n
C13A C14 H14E 85.1 . . n
C13B C14 H14E 109.5 . . n
H14C C14 H14E 76.6 . . n
H14B C14 H14E 160.1 . . n
H14A C14 H14E 51.5 . . n
C13A C14 H14F 110.9 . . n
C13B C14 H14F 109.5 . . n
H14C C14 H14F 32.9 . . n
H14B C14 H14F 78.6 . . n
H14A C14 H14F 132.8 . . n
H14E C14 H14F 109.5 . . n
C13A C14 H14D 128.8 . . n
C13B C14 H14D 109.5 . . n
H14C C14 H14D 121.6 . . n
H14B C14 H14D 50.9 . . n
H14A C14 H14D 58.7 . . n
H14E C14 H14D 109.5 . . n
H14F C14 H14D 109.5 . . n
C17 C16 C21 118.6(3) . . y
C17 C16 S1 122.4(3) . . y
C21 C16 S1 118.6(2) . . y
C18 C17 C16 121.2(3) . . y
C18 C17 H17 119.4 . . n
C16 C17 H17 119.4 . . n
C17 C18 C19 119.5(3) . . y
C17 C18 H18 120.2 . . n
C19 C18 H18 120.2 . . n
C20 C19 C18 119.9(3) . . y
C20 C19 H19 120.0 . . n
C18 C19 H19 120.0 . . n
C19 C20 C21 120.2(4) . . y
C19 C20 H20 119.9 . . n
C21 C20 H20 119.9 . . n
C20 C21 C16 120.5(3) . . y
C20 C21 H21 119.7 . . n
C16 C21 H21 119.7 . . n
C27 C22 C23 118.4(3) . . y
C27 C22 P1 120.9(3) . . y
C23 C22 P1 120.8(2) . . y
C24 C23 C22 120.9(3) . . y
C24 C23 H23 119.6 . . n
C22 C23 H23 119.6 . . n
C25 C24 C23 120.2(4) . . y
C25 C24 H24 119.9 . . n
C23 C24 H24 119.9 . . n
C24 C25 C26 120.2(3) . . y
C24 C25 H25 119.9 . . n
C26 C25 H25 119.9 . . n
C25 C26 C27 119.9(4) . . y
C25 C26 H26 120.0 . . n
C27 C26 H26 120.0 . . n
C26 C27 C22 120.3(4) . . y
C26 C27 H27 119.8 . . n
C22 C27 H27 119.8 . . n
C33 C28 C29 119.1(3) . . y
C33 C28 P1 117.8(2) . . y
C29 C28 P1 123.0(3) . . y
C30 C29 C28 119.7(3) . . y
C30 C29 H29 120.1 . . n
C28 C29 H29 120.1 . . n
C31 C30 C29 120.5(3) . . y
C31 C30 H30 119.7 . . n
C29 C30 H30 119.7 . . n
C30 C31 C32 120.6(3) . . y
C30 C31 H31 119.7 . . n
C32 C31 H31 119.7 . . n
C31 C32 C33 119.4(4) . . y
C31 C32 H32 120.3 . . n
C33 C32 H32 120.3 . . n
C28 C33 C32 120.7(3) . . y
C28 C33 H33 119.6 . . n
C32 C33 H33 119.6 . . n
C35 C34 C39 119.1(3) . . y
C35 C34 P1 120.5(2) . . y
C39 C34 P1 120.5(2) . . y
C36 C35 C34 120.7(3) . . y
C36 C35 H35 119.7 . . n
C34 C35 H35 119.7 . . n
C37 C36 C35 119.7(3) . . y
C37 C36 H36 120.1 . . n
C35 C36 H36 120.1 . . n
C38 C37 C36 120.2(3) . . y
C38 C37 H37 119.9 . . n
C36 C37 H37 119.9 . . n
C37 C38 C39 120.2(3) . . y
C37 C38 H38 119.9 . . n
C39 C38 H38 119.9 . . n
C38 C39 C34 120.1(3) . . y
C38 C39 H39 120.0 . . n
C34 C39 H39 120.0 . . n
C41A C40 C45B 105.6(6) . . y
C41A C40 C45A 123.6(5) . . y
C45B C40 C45A 18.3(3) . . y
C41A C40 C41B 9.0(5) . . y
C45B C40 C41B 114.6(5) . . y
C45A C40 C41B 132.5(4) . . y
C41A C40 P2 122.1(5) . . y
C45B C40 P2 131.7(4) . . y
C45A C40 P2 114.1(4) . . y
C41B C40 P2 113.3(3) . . y
C40 C41A C42A 122.6(8) . . y
C40 C41A H41 118.7 . . n
C42A C41A H41 118.7 . . n
C42B C41B C40 120.4(6) . . y
C42B C41B H41A 119.8 . . n
C40 C41B H41A 119.8 . . n
C43A C42A C41A 117.6(7) . . y
C43A C42A H42 121.2 . . n
C41A C42A H42 121.2 . . n
C41B C42B C43B 118.1(7) . . y
C41B C42B H42A 121.0 . . n
C43B C42B H42A 121.0 . . n
C44A C43A C42A 121.0(7) . . y
C44A C43A H43 119.5 . . n
C42A C43A H43 119.5 . . n
C44B C43B C42B 122.8(6) . . y
C44B C43B H43A 118.6 . . n
C42B C43B H43A 118.6 . . n
C43A C44A C45A 121.6(7) . . y
C43A C44A H44 119.2 . . n
C45A C44A H44 119.2 . . n
C43B C44B C45B 119.2(6) . . y
C43B C44B H44A 120.4 . . n
C45B C44B H44A 120.4 . . n
C44A C45A C40 113.4(6) . . y
C44A C45A H45 123.3 . . n
C40 C45A H45 123.3 . . n
C40 C45B C44B 124.9(6) . . y
C40 C45B H45A 117.6 . . n
C44B C45B H45A 117.6 . . n
C51 C46 C47 118.9(3) . . y
C51 C46 P2 119.0(2) . . y
C47 C46 P2 122.0(2) . . y
C48 C47 C46 120.2(3) . . y
C48 C47 H47 119.9 . . n
C46 C47 H47 119.9 . . n
C49 C48 C47 120.3(3) . . y
C49 C48 H48 119.8 . . n
C47 C48 H48 119.8 . . n
C50 C49 C48 119.8(3) . . y
C50 C49 H49 120.1 . . n
C48 C49 H49 120.1 . . n
C49 C50 C51 120.2(3) . . y
C49 C50 H50 119.9 . . n
C51 C50 H50 119.9 . . n
C46 C51 C50 120.6(3) . . y
C46 C51 H51 119.7 . . n
C50 C51 H51 119.7 . . n
C57A C52 C53B 108.6(6) . . y
C57A C52 C53A 120.4(5) . . y
C53B C52 C53A 20.0(4) . . y
C57A C52 C57B 8.5(6) . . y
C53B C52 C57B 115.4(5) . . y
C53A C52 C57B 128.4(5) . . y
C57A C52 P2 124.3(5) . . y
C53B C52 P2 126.0(4) . . y
C53A C52 P2 114.9(3) . . y
C57B C52 P2 116.6(4) . . y
C54A C53A C52 116.0(6) . . y
C54A C53A H53 122.0 . . n
C52 C53A H53 122.0 . . n
C52 C53B C54B 123.8(7) . . y
C52 C53B H53A 118.1 . . n
C54B C53B H53A 118.1 . . n
C55A C54A C53A 120.6(7) . . y
C55A C54A H54 119.7 . . n
C53A C54A H54 119.7 . . n
C53B C54B C55B 118.7(9) . . y
C53B C54B H54A 120.7 . . n
C55B C54B H54A 120.7 . . n
C56A C55A C54A 120.7(7) . . y
C56A C55A H55 119.7 . . n
C54A C55A H55 119.7 . . n
C56B C55B C54B 121.1(9) . . y
C56B C55B H55A 119.4 . . n
C54B C55B H55A 119.4 . . n
C55A C56A C57A 118.9(7) . . y
C55A C56A H56 120.6 . . n
C57A C56A H56 120.6 . . n
C55B C56B C57B 120.0(9) . . y
C55B C56B H56A 120.0 . . n
C57B C56B H56A 120.0 . . n
C52 C57A C56A 122.8(8) . . y
C52 C57A H57 118.6 . . n
C56A C57A H57 118.6 . . n
C56B C57B C52 120.1(8) . . y
C56B C57B H57A 119.9 . . n
C52 C57B H57A 119.9 . . n
C2 N1A C7A 125.3(7) . . y
C2 N1A C4B 116.7(7) . . y
C7A N1A C4B 118.0(8) . . y
C2 N1B C7B 120.8(4) . . y
C2 N1B C4A 119.9(4) . . y
C7B N1B C4A 119.2(4) . . y
C3 N2 C13B 141.8(6) . . y
C3 N2 C10A 125.4(3) . . y
C13B N2 C10A 92.5(6) . . y
C3 N2 C13A 116.0(3) . . y
C13B N2 C13A 25.7(5) . . y
C10A N2 C13A 118.1(3) . . y
C3 N2 C10B 101.5(5) . . y
C13B N2 C10B 116.6(7) . . y
C10A N2 C10B 24.0(4) . . y
C13A N2 C10B 142.1(5) . . y
C22 P1 C28 107.65(14) . . y
C22 P1 C34 102.06(14) . . y
C28 P1 C34 101.86(14) . . y
C22 P1 Pt1 110.06(10) . . y
C28 P1 Pt1 111.37(10) . . y
C34 P1 Pt1 122.62(9) . . y
C40 P2 C52 109.25(18) . . y
C40 P2 C46 101.54(14) . . y
C52 P2 C46 100.04(14) . . y
C40 P2 Pt1 111.64(12) . . y
C52 P2 Pt1 114.48(12) . . y
C46 P2 Pt1 118.56(9) . . y
C1 Pt1 P2 91.20(8) . . y
C1 Pt1 P1 169.07(8) . . y
P2 Pt1 P1 97.64(3) . . y
C1 Pt1 S1 89.74(8) . . y
P2 Pt1 S1 173.03(3) . . y
P1 Pt1 S1 82.26(3) . . y
C16 S1 Pt1 113.84(10) . . y

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.237
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.138

_chemical_absolute_configuration rmad

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.758 0.230 -0.012 199 30 ' '
2 0.758 0.270 0.488 199 30 ' '
3 0.242 0.730 0.512 199 30 ' '
4 0.242 0.770 0.012 199 30 ' '
_platon_squeeze_details          
;
Although there were eight peaks within the void from Fourier difference map,
the highly disordered solvents within the void were not crystallographically
well defined.

The SQUEEZE routine suggested that a total potential solvent area volume of
803.5 Ang^3^ [ 13.7 % of cell volume] and a void electron population of
116 per cell.

Refinement after the SQUEEZE routine gave significantly improved R values.
[R values before SQUEEZE]
R1 = 0.0566 For >4sigma(I) data
R1 = 0.0764, wR2 = 0.1762, GooF = S = 1.094 for all data
(25515 data and 0 restraint / 598 parameters)

Since a solvent mixture was used for crystallizing the compound the electron
density contained in the void was not interpreted chemically and the empirical
formula was not adjusted.
;
_chemical_name_common            Title

# Attachment '7747final.cif'

data_7747sadabs
_database_code_depnum_ccdc_archive 'CCDC 895899'
_audit_block_code                KOZ-KA-089-02
_audit_creation_date             2012-04-16
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_compound_source        dichloromethane,diethylether
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C57 H63 N2 P2 Pt Se, B F4, C H2 Cl2'
_chemical_formula_sum            'C58 H65 B Cl2 F4 N2 P2 Pt Se'
_chemical_formula_weight         1283.82

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-p 1'
_symmetry_Int_Tables_number      2

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.4351(12)
_cell_length_b                   16.4154(16)
_cell_length_c                   16.7476(3)
_cell_angle_alpha                76.054(4)
_cell_angle_beta                 89.013(4)
_cell_angle_gamma                84.580(5)
_cell_volume                     2771.7(4)
_cell_formula_units_Z            2

_cell_measurement_reflns_used    103152
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.9997
_cell_measurement_theta_min      2.7119
_exptl_absorpt_coefficient_mu    3.395
_exptl_absorpt_correction_T_max  0.69167
_exptl_absorpt_correction_T_min  0.52261

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0600
0.00 1.00 0.00 0.0600
-2.00 0.00 1.00 0.0400
-1.00 0.00 1.00 0.0500
1.00 -1.00 -5.00 0.1100
-1.00 -1.00 -3.00 0.1100
2.00 1.00 2.00 0.1400
4.00 -1.00 -6.00 0.1600

_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96395
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         35.98
_diffrn_reflns_theta_min         2.71
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_reflns_number_gt                24079
_reflns_number_total             26166
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.933
_refine_diff_density_min         -2.392
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         26166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+1.0688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0587

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.5017 and 0.7181 (SADABS).

Highest peak ?
Deepest hole ?
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.732133(4) 0.265345(3) 0.293276(3) 0.00915(1) Uani 1 1 d . . .
Se1 Se 0.503413(13) 0.243305(9) 0.270007(9) 0.01437(3) Uani 1 1 d . . .
P2 P 0.63661(3) 0.35208(2) 0.37369(2) 0.01049(5) Uani 1 1 d . . .
P1 P 0.94083(3) 0.26771(2) 0.33257(2) 0.01137(5) Uani 1 1 d . . .
N1 N 0.84283(13) 0.27560(8) 0.05804(7) 0.0156(2) Uani 1 1 d . . .
N2 N 0.83223(12) 0.05213(7) 0.18245(7) 0.0154(2) Uani 1 1 d . . .
C4 C 0.80813(17) 0.36425(9) 0.06242(10) 0.0204(3) Uani 1 1 d . . .
H4 H 0.7817 0.3632 0.1191 0.025 Uiso 1 1 calc R . .
C11 C 0.77541(17) -0.03261(11) 0.08593(11) 0.0240(3) Uani 1 1 d . . .
H11A H 0.7602 -0.0808 0.1293 0.036 Uiso 1 1 calc R . .
H11B H 0.8046 -0.0509 0.0379 0.036 Uiso 1 1 calc R . .
H11C H 0.6970 0.0036 0.0733 0.036 Uiso 1 1 calc R . .
C17 C 0.50750(14) 0.18875(11) 0.11651(10) 0.0206(3) Uani 1 1 d . . .
H17 H 0.5612 0.1423 0.1440 0.025 Uiso 1 1 calc R . .
C21 C 0.39009(16) 0.32310(12) 0.11272(12) 0.0261(3) Uani 1 1 d . . .
H21 H 0.3656 0.3672 0.1374 0.031 Uiso 1 1 calc R . .
C16 C 0.47064(13) 0.25331(10) 0.15496(9) 0.0174(2) Uani 1 1 d . . .
C18 C 0.46462(17) 0.19297(15) 0.03695(11) 0.0293(4) Uani 1 1 d . . .
H18 H 0.4899 0.1495 0.0117 0.035 Uiso 1 1 calc R . .
C20 C 0.34686(19) 0.32626(15) 0.03366(13) 0.0359(5) Uani 1 1 d . . .
H20 H 0.2922 0.3722 0.0062 0.043 Uiso 1 1 calc R . .
C19 C 0.38428(18) 0.26191(16) -0.00451(11) 0.0356(5) Uani 1 1 d . . .
H19 H 0.3558 0.2648 -0.0575 0.043 Uiso 1 1 calc R . .
C6 C 0.6932(2) 0.40365(11) 0.00649(12) 0.0290(4) Uani 1 1 d . . .
H6A H 0.7181 0.4098 -0.0499 0.043 Uiso 1 1 calc R . .
H6B H 0.6652 0.4580 0.0157 0.043 Uiso 1 1 calc R . .
H6C H 0.6242 0.3679 0.0186 0.043 Uiso 1 1 calc R . .
C15 C 0.87649(19) 0.01259(11) 0.33218(11) 0.0262(3) Uani 1 1 d . . .
H15A H 0.9662 0.0111 0.3185 0.039 Uiso 1 1 calc R . .
H15B H 0.8642 -0.0299 0.3816 0.039 Uiso 1 1 calc R . .
H15C H 0.8472 0.0671 0.3407 0.039 Uiso 1 1 calc R . .
C5 C 0.9223(2) 0.41609(12) 0.04404(12) 0.0314(4) Uani 1 1 d . . .
H5A H 0.9937 0.3879 0.0783 0.047 Uiso 1 1 calc R . .
H5B H 0.8999 0.4705 0.0548 0.047 Uiso 1 1 calc R . .
H5C H 0.9456 0.4228 -0.0127 0.047 Uiso 1 1 calc R . .
C7 C 0.89112(15) 0.25766(10) -0.02036(9) 0.0182(3) Uani 1 1 d . . .
H7 H 0.8990 0.3124 -0.0587 0.022 Uiso 1 1 calc R . .
C8 C 0.79519(16) 0.21386(11) -0.05878(10) 0.0225(3) Uani 1 1 d . . .
H8A H 0.7846 0.1596 -0.0233 0.034 Uiso 1 1 calc R . .
H8B H 0.8266 0.2070 -0.1112 0.034 Uiso 1 1 calc R . .
H8C H 0.7138 0.2474 -0.0661 0.034 Uiso 1 1 calc R . .
C2 C 0.82314(12) 0.21631(8) 0.12500(8) 0.0123(2) Uani 1 1 d . . .
C3 C 0.81913(12) 0.13496(8) 0.17301(8) 0.0123(2) Uani 1 1 d . . .
C12 C 1.00555(17) -0.03849(11) 0.13461(12) 0.0252(3) Uani 1 1 d . . .
H12A H 1.0653 -0.0067 0.1544 0.038 Uiso 1 1 calc R . .
H12B H 1.0397 -0.0543 0.0863 0.038 Uiso 1 1 calc R . .
H12C H 0.9921 -0.0883 0.1765 0.038 Uiso 1 1 calc R . .
C1 C 0.78751(12) 0.20363(8) 0.20680(8) 0.0118(2) Uani 1 1 d . . .
C13 C 0.80027(15) -0.00410(9) 0.26232(9) 0.0170(2) Uani 1 1 d . . .
H13 H 0.8251 -0.0623 0.2591 0.020 Uiso 1 1 calc R . .
C10 C 0.87765(15) 0.01534(9) 0.11337(9) 0.0173(2) Uani 1 1 d . . .
H10 H 0.8934 0.0624 0.0668 0.021 Uiso 1 1 calc R . .
C9 C 1.02597(16) 0.21200(12) -0.00895(10) 0.0233(3) Uani 1 1 d . . .
H9A H 1.0835 0.2469 0.0081 0.035 Uiso 1 1 calc R . .
H9B H 1.0551 0.2002 -0.0601 0.035 Uiso 1 1 calc R . .
H9C H 1.0243 0.1601 0.0322 0.035 Uiso 1 1 calc R . .
C14 C 0.65611(16) 0.00393(11) 0.27843(11) 0.0235(3) Uani 1 1 d . . .
H14A H 0.6295 0.0600 0.2837 0.035 Uiso 1 1 calc R . .
H14B H 0.6373 -0.0360 0.3284 0.035 Uiso 1 1 calc R . .
H14C H 0.6107 -0.0072 0.2334 0.035 Uiso 1 1 calc R . .
C46 C 0.56551(12) 0.45006(8) 0.30565(8) 0.0133(2) Uani 1 1 d . . .
C39 C 0.87979(14) 0.17711(9) 0.48664(9) 0.0163(2) Uani 1 1 d . . .
H39 H 0.8303 0.1497 0.4576 0.020 Uiso 1 1 calc R . .
C47 C 0.56592(14) 0.45851(9) 0.22042(9) 0.0165(2) Uani 1 1 d . . .
H47 H 0.5954 0.4128 0.1993 0.020 Uiso 1 1 calc R . .
C45 C 0.72212(13) 0.35669(9) 0.53135(9) 0.0155(2) Uani 1 1 d . . .
H45 H 0.6808 0.3080 0.5506 0.019 Uiso 1 1 calc R . .
C57 C 0.52793(15) 0.21231(9) 0.46655(10) 0.0184(3) Uani 1 1 d . . .
H57 H 0.5885 0.1815 0.4414 0.022 Uiso 1 1 calc R . .
C41 C 0.78649(13) 0.46749(9) 0.41939(9) 0.0152(2) Uani 1 1 d . . .
H41 H 0.7889 0.4928 0.3634 0.018 Uiso 1 1 calc R . .
C44 C 0.78321(15) 0.39186(11) 0.58663(9) 0.0199(3) Uani 1 1 d . . .
H44 H 0.7829 0.3662 0.6426 0.024 Uiso 1 1 calc R . .
C23 C 1.09862(14) 0.19833(10) 0.22495(10) 0.0190(3) Uani 1 1 d . . .
H23 H 1.0555 0.2399 0.1840 0.023 Uiso 1 1 calc R . .
C34 C 0.94944(13) 0.24288(9) 0.44423(8) 0.0135(2) Uani 1 1 d . . .
C29 C 1.14806(14) 0.36826(10) 0.29835(10) 0.0184(3) Uani 1 1 d . . .
H29 H 1.1995 0.3203 0.3248 0.022 Uiso 1 1 calc R . .
C38 C 0.88435(16) 0.15257(10) 0.57215(9) 0.0200(3) Uani 1 1 d . . .
H38 H 0.8388 0.1084 0.6001 0.024 Uiso 1 1 calc R . .
C40 C 0.72289(12) 0.39460(8) 0.44692(8) 0.0124(2) Uani 1 1 d . . .
C53 C 0.42246(14) 0.34553(10) 0.47971(10) 0.0182(3) Uani 1 1 d . . .
H53 H 0.4110 0.4040 0.4627 0.022 Uiso 1 1 calc R . .
C27 C 1.13147(15) 0.12947(10) 0.36836(11) 0.0204(3) Uani 1 1 d . . .
H27 H 1.1105 0.1245 0.4234 0.025 Uiso 1 1 calc R . .
C37 C 0.95724(15) 0.19433(10) 0.61576(9) 0.0203(3) Uani 1 1 d . . .
H37 H 0.9597 0.1784 0.6729 0.024 Uiso 1 1 calc R . .
C36 C 1.02606(15) 0.25954(10) 0.57397(9) 0.0192(3) Uani 1 1 d . . .
H36 H 1.0744 0.2874 0.6033 0.023 Uiso 1 1 calc R . .
C32 C 0.99466(17) 0.51221(10) 0.21788(10) 0.0212(3) Uani 1 1 d . . .
H32 H 0.9437 0.5602 0.1909 0.025 Uiso 1 1 calc R . .
C35 C 1.02339(13) 0.28377(10) 0.48825(9) 0.0163(2) Uani 1 1 d . . .
H35 H 1.0708 0.3271 0.4605 0.020 Uiso 1 1 calc R . .
C51 C 0.52053(14) 0.51992(9) 0.33613(10) 0.0171(2) Uani 1 1 d . . .
H51 H 0.5197 0.5154 0.3926 0.020 Uiso 1 1 calc R . .
C52 C 0.51497(12) 0.30025(9) 0.44149(8) 0.0135(2) Uani 1 1 d . . .
C33 C 0.93920(14) 0.43718(9) 0.25030(9) 0.0164(2) Uani 1 1 d . . .
H33 H 0.8512 0.4352 0.2444 0.020 Uiso 1 1 calc R . .
C43 C 0.84420(15) 0.46457(11) 0.55896(10) 0.0206(3) Uani 1 1 d . . .
H43 H 0.8839 0.4882 0.5962 0.025 Uiso 1 1 calc R . .
C56 C 0.45116(17) 0.17050(11) 0.52872(11) 0.0265(3) Uani 1 1 d . . .
H56 H 0.4593 0.1119 0.5442 0.032 Uiso 1 1 calc R . .
C48 C 0.52262(17) 0.53467(10) 0.16715(10) 0.0228(3) Uani 1 1 d . . .
H48 H 0.5234 0.5397 0.1106 0.027 Uiso 1 1 calc R . .
C30 C 1.20317(16) 0.44273(12) 0.26572(11) 0.0234(3) Uani 1 1 d . . .
H30 H 1.2915 0.4446 0.2702 0.028 Uiso 1 1 calc R . .
C31 C 1.12627(17) 0.51492(11) 0.22616(10) 0.0237(3) Uani 1 1 d . . .
H31 H 1.1633 0.5650 0.2053 0.028 Uiso 1 1 calc R . .
C28 C 1.01467(13) 0.36511(9) 0.29151(8) 0.0139(2) Uani 1 1 d . . .
C42 C 0.84597(14) 0.50224(10) 0.47519(10) 0.0184(2) Uani 1 1 d . . .
H42 H 0.8872 0.5510 0.4564 0.022 Uiso 1 1 calc R . .
C54 C 0.34804(15) 0.30317(11) 0.54289(11) 0.0240(3) Uani 1 1 d . . .
H54 H 0.2880 0.3335 0.5688 0.029 Uiso 1 1 calc R . .
C50 C 0.47705(16) 0.59611(10) 0.28224(11) 0.0225(3) Uani 1 1 d . . .
H50 H 0.4472 0.6422 0.3028 0.027 Uiso 1 1 calc R . .
C24 C 1.19677(15) 0.14405(12) 0.20379(12) 0.0244(3) Uani 1 1 d . . .
H24 H 1.2182 0.1489 0.1488 0.029 Uiso 1 1 calc R . .
C26 C 1.23064(16) 0.07529(11) 0.34672(13) 0.0261(3) Uani 1 1 d . . .
H26 H 1.2751 0.0343 0.3875 0.031 Uiso 1 1 calc R . .
C22 C 1.06419(13) 0.19088(9) 0.30741(9) 0.0153(2) Uani 1 1 d . . .
C55 C 0.36257(17) 0.21581(12) 0.56770(12) 0.0284(4) Uani 1 1 d . . .
H55 H 0.3129 0.1878 0.6104 0.034 Uiso 1 1 calc R . .
C25 C 1.26284(15) 0.08252(12) 0.26496(13) 0.0273(4) Uani 1 1 d . . .
H25 H 1.3286 0.0463 0.2509 0.033 Uiso 1 1 calc R . .
C49 C 0.47822(17) 0.60325(10) 0.19824(11) 0.0253(3) Uani 1 1 d . . .
H49 H 0.4492 0.6541 0.1625 0.030 Uiso 1 1 calc R . .
F1 F 0.17663(12) 0.34770(7) 0.69943(6) 0.0273(2) Uani 1 1 d . . .
F2 F 0.04191(15) 0.26305(11) 0.78067(8) 0.0479(4) Uani 1 1 d . . .
F3 F 0.20916(19) 0.30409(13) 0.83628(9) 0.0656(6) Uani 1 1 d . . .
F4 F 0.2378(2) 0.21038(11) 0.75338(13) 0.0866(8) Uani 1 1 d . . .
B1 B 0.1684(2) 0.28107(13) 0.76776(12) 0.0267(4) Uani 1 1 d . . .
Cl1 Cl 0.58428(6) 0.05477(4) 0.88033(3) 0.04045(11) Uani 1 1 d . . .
Cl2 Cl 0.65867(7) 0.17277(4) 0.73116(4) 0.05054(15) Uani 1 1 d . . .
C100 C 0.5423(2) 0.15101(14) 0.80904(17) 0.0417(5) Uani 1 1 d . . .
H10A H 0.5337 0.1962 0.8375 0.050 Uiso 1 1 calc R . .
H10B H 0.4597 0.1489 0.7843 0.050 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.00846(2) 0.00992(2) 0.00906(2) -0.00237(1) 0.00122(1) -0.00087(1)
Se1 0.01039(5) 0.01798(6) 0.01582(6) -0.00544(5) 0.00126(4) -0.00342(4)
P2 0.00950(12) 0.01105(13) 0.01079(13) -0.00261(10) 0.00184(10) -0.00057(10)
P1 0.00899(12) 0.01325(14) 0.01236(13) -0.00413(11) 0.00072(10) -0.00083(10)
N1 0.0222(5) 0.0130(5) 0.0119(5) -0.0027(4) 0.0048(4) -0.0038(4)
N2 0.0209(5) 0.0111(5) 0.0139(5) -0.0032(4) 0.0050(4) -0.0004(4)
C4 0.0311(8) 0.0135(6) 0.0169(6) -0.0029(5) 0.0059(5) -0.0059(5)
C11 0.0282(8) 0.0249(7) 0.0214(7) -0.0106(6) 0.0009(6) -0.0021(6)
C17 0.0152(6) 0.0308(8) 0.0166(6) -0.0064(6) -0.0005(5) -0.0038(5)
C21 0.0195(7) 0.0252(8) 0.0294(8) 0.0020(6) -0.0051(6) -0.0026(6)
C16 0.0129(5) 0.0223(6) 0.0160(6) -0.0012(5) -0.0013(4) -0.0048(5)
C18 0.0214(7) 0.0520(12) 0.0178(7) -0.0123(7) 0.0009(5) -0.0100(7)
C20 0.0250(8) 0.0440(11) 0.0288(9) 0.0127(8) -0.0119(7) -0.0072(8)
C19 0.0245(8) 0.0626(14) 0.0168(7) 0.0009(8) -0.0051(6) -0.0149(8)
C6 0.0358(9) 0.0205(7) 0.0271(8) -0.0015(6) 0.0021(7) 0.0041(7)
C15 0.0384(9) 0.0182(7) 0.0199(7) -0.0010(5) -0.0071(6) 0.0000(6)
C5 0.0452(11) 0.0264(8) 0.0261(8) -0.0070(7) 0.0075(7) -0.0206(8)
C7 0.0233(6) 0.0194(6) 0.0117(5) -0.0028(5) 0.0052(5) -0.0042(5)
C8 0.0253(7) 0.0260(7) 0.0179(6) -0.0093(6) -0.0023(5) -0.0002(6)
C2 0.0120(5) 0.0120(5) 0.0131(5) -0.0027(4) 0.0017(4) -0.0033(4)
C3 0.0118(5) 0.0128(5) 0.0122(5) -0.0030(4) 0.0020(4) -0.0010(4)
C12 0.0225(7) 0.0244(7) 0.0305(8) -0.0129(6) 0.0050(6) 0.0037(6)
C1 0.0111(5) 0.0123(5) 0.0115(5) -0.0022(4) 0.0008(4) -0.0010(4)
C13 0.0238(6) 0.0122(5) 0.0137(5) -0.0012(4) 0.0026(5) -0.0003(5)
C10 0.0219(6) 0.0141(6) 0.0161(6) -0.0051(4) 0.0054(5) -0.0002(5)
C9 0.0194(6) 0.0319(8) 0.0198(7) -0.0080(6) 0.0076(5) -0.0057(6)
C14 0.0245(7) 0.0203(7) 0.0232(7) -0.0007(5) 0.0085(6) -0.0035(6)
C46 0.0118(5) 0.0119(5) 0.0152(5) -0.0013(4) 0.0010(4) -0.0002(4)
C39 0.0166(5) 0.0157(6) 0.0160(6) -0.0029(5) -0.0006(4) -0.0015(4)
C47 0.0164(5) 0.0160(6) 0.0154(6) -0.0009(4) 0.0009(4) -0.0007(4)
C45 0.0148(5) 0.0186(6) 0.0131(5) -0.0040(4) 0.0016(4) -0.0006(4)
C57 0.0187(6) 0.0156(6) 0.0195(6) -0.0020(5) 0.0070(5) -0.0009(5)
C41 0.0144(5) 0.0153(6) 0.0165(6) -0.0052(4) 0.0020(4) -0.0016(4)
C44 0.0177(6) 0.0297(8) 0.0133(6) -0.0077(5) 0.0009(5) -0.0003(5)
C23 0.0128(5) 0.0250(7) 0.0221(7) -0.0111(5) 0.0032(5) -0.0024(5)
C34 0.0122(5) 0.0160(5) 0.0122(5) -0.0036(4) -0.0001(4) 0.0005(4)
C29 0.0140(5) 0.0239(7) 0.0192(6) -0.0078(5) 0.0034(5) -0.0056(5)
C38 0.0227(6) 0.0186(6) 0.0162(6) 0.0005(5) 0.0004(5) -0.0019(5)
C40 0.0122(5) 0.0137(5) 0.0119(5) -0.0047(4) 0.0013(4) -0.0001(4)
C53 0.0142(5) 0.0172(6) 0.0225(7) -0.0041(5) 0.0067(5) -0.0005(5)
C27 0.0161(6) 0.0196(6) 0.0254(7) -0.0067(5) -0.0002(5) 0.0033(5)
C37 0.0211(6) 0.0233(7) 0.0141(6) -0.0012(5) -0.0016(5) 0.0012(5)
C36 0.0178(6) 0.0250(7) 0.0152(6) -0.0059(5) -0.0028(5) -0.0009(5)
C32 0.0280(7) 0.0173(6) 0.0184(6) -0.0039(5) 0.0047(5) -0.0056(5)
C35 0.0145(5) 0.0197(6) 0.0155(6) -0.0055(5) -0.0002(4) -0.0018(5)
C51 0.0168(6) 0.0140(6) 0.0198(6) -0.0039(5) 0.0022(5) 0.0010(4)
C52 0.0110(5) 0.0149(5) 0.0142(5) -0.0028(4) 0.0030(4) -0.0017(4)
C33 0.0171(6) 0.0167(6) 0.0161(6) -0.0048(5) 0.0030(5) -0.0032(5)
C43 0.0175(6) 0.0277(7) 0.0207(6) -0.0142(6) -0.0008(5) -0.0011(5)
C56 0.0258(7) 0.0183(7) 0.0299(8) 0.0037(6) 0.0131(6) -0.0015(6)
C48 0.0256(7) 0.0204(7) 0.0183(6) 0.0020(5) -0.0013(5) 0.0017(6)
C30 0.0184(6) 0.0315(8) 0.0245(7) -0.0111(6) 0.0059(5) -0.0122(6)
C31 0.0297(8) 0.0260(7) 0.0188(7) -0.0079(6) 0.0075(6) -0.0150(6)
C28 0.0129(5) 0.0167(6) 0.0136(5) -0.0058(4) 0.0030(4) -0.0034(4)
C42 0.0161(6) 0.0187(6) 0.0229(7) -0.0097(5) 0.0003(5) -0.0032(5)
C54 0.0180(6) 0.0252(7) 0.0262(7) -0.0025(6) 0.0120(6) -0.0003(5)
C50 0.0218(7) 0.0152(6) 0.0280(8) -0.0026(5) 0.0029(6) 0.0036(5)
C24 0.0141(6) 0.0335(8) 0.0315(8) -0.0198(7) 0.0063(5) -0.0025(6)
C26 0.0174(6) 0.0215(7) 0.0394(10) -0.0097(7) -0.0017(6) 0.0053(5)
C22 0.0100(5) 0.0179(6) 0.0199(6) -0.0085(5) 0.0013(4) -0.0006(4)
C55 0.0239(7) 0.0257(8) 0.0292(8) 0.0044(6) 0.0156(6) -0.0012(6)
C25 0.0142(6) 0.0273(8) 0.0457(10) -0.0207(8) 0.0042(6) 0.0016(5)
C49 0.0263(7) 0.0169(6) 0.0269(8) 0.0034(6) -0.0006(6) 0.0045(6)
F1 0.0421(6) 0.0213(5) 0.0175(4) -0.0016(4) 0.0034(4) -0.0063(4)
F2 0.0474(8) 0.0677(10) 0.0292(6) -0.0032(6) 0.0037(6) -0.0316(7)
F3 0.0811(12) 0.0882(13) 0.0246(6) 0.0104(7) -0.0242(7) -0.0516(10)
F4 0.1062(17) 0.0390(9) 0.0860(14) 0.0217(9) 0.0490(12) 0.0343(10)
B1 0.0321(9) 0.0259(9) 0.0191(8) 0.0012(7) 0.0020(7) -0.0050(7)
Cl1 0.0449(3) 0.0510(3) 0.0300(2) -0.0138(2) 0.0039(2) -0.0176(2)
Cl2 0.0578(4) 0.0443(3) 0.0430(3) -0.0025(2) 0.0173(3) 0.0043(3)
C100 0.0415(11) 0.0322(10) 0.0570(14) -0.0209(10) 0.0155(10) -0.0087(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Se1 2.4985(3) . ?
Pt1 P2 2.3333(4) . ?
Pt1 P1 2.2924(4) . ?
Pt1 C1 2.0064(13) . ?
Se1 C16 1.9277(15) . ?
P2 C46 1.8319(13) . ?
P2 C40 1.8361(14) . ?
P2 C52 1.8203(13) . ?
P1 C34 1.8173(14) . ?
P1 C28 1.8186(14) . ?
P1 C22 1.8319(14) . ?
N1 C4 1.4848(19) . ?
N1 C7 1.4833(18) . ?
N1 C2 1.3232(17) . ?
N2 C3 1.3246(18) . ?
N2 C13 1.4833(18) . ?
N2 C10 1.4802(18) . ?
C4 H4 0.9800 . ?
C4 C6 1.528(3) . ?
C4 C5 1.513(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C10 1.523(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.389(2) . ?
C17 C18 1.397(2) . ?
C21 H21 0.9300 . ?
C21 C16 1.403(2) . ?
C21 C20 1.394(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(4) . ?
C19 H19 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C13 1.518(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.521(2) . ?
C7 C9 1.523(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 C3 1.3869(19) . ?
C2 C1 1.3849(18) . ?
C3 C1 1.3894(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C10 1.527(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.523(2) . ?
C10 H10 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C46 C47 1.400(2) . ?
C46 C51 1.403(2) . ?
C39 H39 0.9300 . ?
C39 C34 1.400(2) . ?
C39 C38 1.391(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.390(2) . ?
C45 H45 0.9300 . ?
C45 C44 1.395(2) . ?
C45 C40 1.4011(19) . ?
C57 H57 0.9300 . ?
C57 C52 1.397(2) . ?
C57 C56 1.388(2) . ?
C41 H41 0.9300 . ?
C41 C40 1.399(2) . ?
C41 C42 1.388(2) . ?
C44 H44 0.9300 . ?
C44 C43 1.382(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C23 C22 1.400(2) . ?
C34 C35 1.395(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(2) . ?
C29 C28 1.405(2) . ?
C38 H38 0.9300 . ?
C38 C37 1.393(2) . ?
C53 H53 0.9300 . ?
C53 C52 1.4022(19) . ?
C53 C54 1.388(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.401(2) . ?
C27 C22 1.395(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(2) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(2) . ?
C32 C31 1.389(2) . ?
C35 H35 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.395(2) . ?
C33 H33 0.9300 . ?
C33 C28 1.395(2) . ?
C43 H43 0.9300 . ?
C43 C42 1.391(2) . ?
C56 H56 0.9300 . ?
C56 C55 1.385(2) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.395(3) . ?
C31 H31 0.9300 . ?
C42 H42 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.388(2) . ?
C50 H50 0.9300 . ?
C50 C49 1.383(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.392(3) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(3) . ?
C55 H55 0.9300 . ?
C25 H25 0.9300 . ?
C49 H49 0.9300 . ?
F1 B1 1.387(2) . ?
F2 B1 1.382(3) . ?
F3 B1 1.377(3) . ?
F4 B1 1.378(3) . ?
Cl1 C100 1.758(3) . ?
Cl2 C100 1.762(2) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 Se1 82.586(11) . . ?
P1 Pt1 Se1 170.826(10) . . ?
P1 Pt1 P2 97.112(13) . . ?
C1 Pt1 Se1 89.57(4) . . ?
C1 Pt1 P2 168.24(4) . . ?
C1 Pt1 P1 92.02(4) . . ?
C16 Se1 Pt1 110.88(4) . . ?
C46 P2 Pt1 108.79(5) . . ?
C46 P2 C40 100.36(6) . . ?
C40 P2 Pt1 124.89(4) . . ?
C52 P2 Pt1 111.51(5) . . ?
C52 P2 C46 110.53(6) . . ?
C52 P2 C40 99.81(6) . . ?
C34 P1 Pt1 108.92(5) . . ?
C34 P1 C28 108.94(7) . . ?
C34 P1 C22 102.22(6) . . ?
C28 P1 Pt1 116.33(5) . . ?
C28 P1 C22 100.49(6) . . ?
C22 P1 Pt1 118.71(5) . . ?
C7 N1 C4 119.51(12) . . ?
C2 N1 C4 116.80(12) . . ?
C2 N1 C7 123.63(12) . . ?
C3 N2 C13 119.93(12) . . ?
C3 N2 C10 120.29(12) . . ?
C10 N2 C13 119.77(11) . . ?
N1 C4 H4 107.4 . . ?
N1 C4 C6 110.84(14) . . ?
N1 C4 C5 111.67(14) . . ?
C6 C4 H4 107.4 . . ?
C5 C4 H4 107.4 . . ?
C5 C4 C6 112.00(15) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.53(16) . . ?
C18 C17 H17 119.7 . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C16 119.83(19) . . ?
C17 C16 Se1 122.35(11) . . ?
C17 C16 C21 119.14(15) . . ?
C21 C16 Se1 117.79(13) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.19(19) . . ?
C19 C18 H18 119.9 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.79(18) . . ?
C19 C20 H20 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.51(17) . . ?
C20 C19 H19 120.2 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C7 H7 106.5 . . ?
N1 C7 C8 111.74(13) . . ?
N1 C7 C9 110.68(13) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C9 114.29(14) . . ?
C9 C7 H7 106.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C2 C3 156.80(13) . . ?
N1 C2 C1 143.02(13) . . ?
C1 C2 C3 60.17(9) . . ?
N2 C3 C2 151.39(13) . . ?
N2 C3 C1 148.76(13) . . ?
C2 C3 C1 59.85(9) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C2 C1 Pt1 142.44(10) . . ?
C2 C1 C3 59.98(9) . . ?
C3 C1 Pt1 157.58(10) . . ?
N2 C13 C15 111.05(13) . . ?
N2 C13 H13 107.7 . . ?
N2 C13 C14 111.13(12) . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 111.45(14) . . ?
C14 C13 H13 107.7 . . ?
N2 C10 C11 111.63(12) . . ?
N2 C10 C12 111.00(13) . . ?
N2 C10 H10 107.1 . . ?
C11 C10 C12 112.47(13) . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C47 C46 P2 119.52(10) . . ?
C47 C46 C51 118.69(13) . . ?
C51 C46 P2 121.55(11) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C34 120.26(14) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.59(14) . . ?
C48 C47 H47 119.7 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C40 120.11(14) . . ?
C40 C45 H45 119.9 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C52 120.52(14) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C42 C41 C40 120.34(14) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.53(14) . . ?
C43 C44 H44 119.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.53(16) . . ?
C22 C23 H23 119.7 . . ?
C39 C34 P1 116.71(11) . . ?
C35 C34 P1 123.70(11) . . ?
C35 C34 C39 119.57(13) . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.17(15) . . ?
C28 C29 H29 119.9 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.86(14) . . ?
C37 C38 H38 120.1 . . ?
C45 C40 P2 120.74(11) . . ?
C41 C40 P2 120.28(10) . . ?
C41 C40 C45 118.94(13) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.08(14) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.06(16) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.01(14) . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.49(15) . . ?
C35 C36 H36 119.8 . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.70(15) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.80(14) . . ?
C36 C35 H35 120.1 . . ?
C46 C51 H51 119.8 . . ?
C50 C51 C46 120.37(14) . . ?
C50 C51 H51 119.8 . . ?
C57 C52 P2 118.35(10) . . ?
C57 C52 C53 118.91(13) . . ?
C53 C52 P2 121.87(11) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 C32 120.57(14) . . ?
C28 C33 H33 119.7 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.65(14) . . ?
C42 C43 H43 120.2 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 C57 120.18(15) . . ?
C55 C56 H56 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.07(15) . . ?
C49 C48 H48 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.09(15) . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.25(15) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C29 C28 P1 120.86(11) . . ?
C33 C28 P1 119.91(11) . . ?
C33 C28 C29 119.20(13) . . ?
C41 C42 C43 120.43(14) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.46(14) . . ?
C55 C54 H54 119.8 . . ?
C51 C50 H50 119.9 . . ?
C49 C50 C51 120.11(15) . . ?
C49 C50 H50 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.95(16) . . ?
C25 C24 H24 120.0 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.32(16) . . ?
C25 C26 H26 119.8 . . ?
C23 C22 P1 118.81(11) . . ?
C27 C22 P1 121.85(11) . . ?
C27 C22 C23 119.15(13) . . ?
C56 C55 C54 119.82(15) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.98(14) . . ?
C26 C25 H25 120.0 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.18(14) . . ?
C50 C49 H49 119.9 . . ?
F2 B1 F1 110.07(17) . . ?
F3 B1 F1 109.09(17) . . ?
F3 B1 F2 107.44(17) . . ?
F3 B1 F4 113.5(2) . . ?
F4 B1 F1 109.07(17) . . ?
F4 B1 F2 107.6(2) . . ?
Cl1 C100 Cl2 111.64(13) . . ?
Cl1 C100 H10A 109.3 . . ?
Cl1 C100 H10B 109.3 . . ?
Cl2 C100 H10A 109.3 . . ?
Cl2 C100 H10B 109.3 . . ?
H10A C100 H10B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 Se1 C16 C17 78.63(13) . . . . ?
Pt1 Se1 C16 C21 -111.13(12) . . . . ?
Pt1 P2 C46 C47 5.27(12) . . . . ?
Pt1 P2 C46 C51 -169.07(10) . . . . ?
Pt1 P2 C40 C45 -99.66(11) . . . . ?
Pt1 P2 C40 C41 82.79(11) . . . . ?
Pt1 P2 C52 C57 27.50(13) . . . . ?
Pt1 P2 C52 C53 -163.34(11) . . . . ?
Pt1 P1 C34 C39 42.60(11) . . . . ?
Pt1 P1 C34 C35 -139.28(11) . . . . ?
Pt1 P1 C28 C29 -167.59(10) . . . . ?
Pt1 P1 C28 C33 10.34(13) . . . . ?
Pt1 P1 C22 C23 69.11(13) . . . . ?
Pt1 P1 C22 C27 -115.94(12) . . . . ?
Se1 Pt1 P2 C46 -75.09(5) . . . . ?
Se1 Pt1 P2 C40 166.95(5) . . . . ?
Se1 Pt1 P2 C52 47.07(5) . . . . ?
Se1 Pt1 P1 C34 -37.34(8) . . . . ?
Se1 Pt1 P1 C28 -160.88(6) . . . . ?
Se1 Pt1 P1 C22 78.94(8) . . . . ?
Se1 Pt1 C1 C2 99.69(16) . . . . ?
Se1 Pt1 C1 C3 -79.7(3) . . . . ?
P2 Pt1 Se1 C16 133.54(5) . . . . ?
P2 Pt1 P1 C34 50.19(5) . . . . ?
P2 Pt1 P1 C28 -73.35(5) . . . . ?
P2 Pt1 P1 C22 166.47(6) . . . . ?
P2 Pt1 C1 C2 51.7(3) . . . . ?
P2 Pt1 C1 C3 -127.7(2) . . . . ?
P2 C46 C47 C48 -174.47(12) . . . . ?
P2 C46 C51 C50 174.46(12) . . . . ?
P1 Pt1 Se1 C16 -137.75(8) . . . . ?
P1 Pt1 P2 C46 114.15(5) . . . . ?
P1 Pt1 P2 C40 -3.81(6) . . . . ?
P1 Pt1 P2 C52 -123.68(5) . . . . ?
P1 Pt1 C1 C2 -89.35(16) . . . . ?
P1 Pt1 C1 C3 91.2(3) . . . . ?
P1 C34 C35 C36 -178.85(11) . . . . ?
N1 C2 C3 N2 -3.2(5) . . . . ?
N1 C2 C3 C1 178.1(4) . . . . ?
N1 C2 C1 Pt1 1.5(3) . . . . ?
N1 C2 C1 C3 -178.8(2) . . . . ?
N2 C3 C1 Pt1 0.8(5) . . . . ?
N2 C3 C1 C2 -178.8(3) . . . . ?
C4 N1 C7 C8 -111.44(16) . . . . ?
C4 N1 C7 C9 119.96(15) . . . . ?
C4 N1 C2 C3 176.0(3) . . . . ?
C4 N1 C2 C1 -6.8(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C21 C20 C19 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C16 C21 C20 C19 -1.2(3) . . . . ?
C18 C17 C16 Se1 169.86(13) . . . . ?
C18 C17 C16 C21 -0.3(2) . . . . ?
C20 C21 C16 Se1 -169.68(14) . . . . ?
C20 C21 C16 C17 0.9(2) . . . . ?
C7 N1 C4 C6 65.06(18) . . . . ?
C7 N1 C4 C5 -60.56(19) . . . . ?
C7 N1 C2 C3 -1.2(4) . . . . ?
C7 N1 C2 C1 176.11(17) . . . . ?
C2 N1 C4 C6 -112.20(15) . . . . ?
C2 N1 C4 C5 122.18(15) . . . . ?
C2 N1 C7 C8 65.62(19) . . . . ?
C2 N1 C7 C9 -62.98(19) . . . . ?
C2 C3 C1 Pt1 179.6(3) . . . . ?
C3 N2 C13 C15 -56.15(18) . . . . ?
C3 N2 C13 C14 68.52(18) . . . . ?
C3 N2 C10 C11 -116.42(15) . . . . ?
C3 N2 C10 C12 117.24(15) . . . . ?
C3 C2 C1 Pt1 -179.74(18) . . . . ?
C1 Pt1 Se1 C16 -37.67(6) . . . . ?
C1 Pt1 P2 C46 -26.56(19) . . . . ?
C1 Pt1 P2 C40 -144.52(19) . . . . ?
C1 Pt1 P2 C52 95.60(19) . . . . ?
C1 Pt1 P1 C34 -137.23(6) . . . . ?
C1 Pt1 P1 C28 99.23(6) . . . . ?
C1 Pt1 P1 C22 -20.94(7) . . . . ?
C1 C2 C3 N2 178.7(3) . . . . ?
C13 N2 C3 C2 -176.0(2) . . . . ?
C13 N2 C3 C1 1.9(3) . . . . ?
C13 N2 C10 C11 63.08(18) . . . . ?
C13 N2 C10 C12 -63.27(18) . . . . ?
C10 N2 C3 C2 3.5(3) . . . . ?
C10 N2 C3 C1 -178.6(2) . . . . ?
C10 N2 C13 C15 124.36(15) . . . . ?
C10 N2 C13 C14 -110.98(15) . . . . ?
C46 P2 C40 C45 138.55(11) . . . . ?
C46 P2 C40 C41 -39.00(12) . . . . ?
C46 P2 C52 C57 148.66(12) . . . . ?
C46 P2 C52 C53 -42.18(14) . . . . ?
C46 C47 C48 C49 -0.1(2) . . . . ?
C46 C51 C50 C49 -0.1(2) . . . . ?
C39 C34 C35 C36 -0.8(2) . . . . ?
C39 C38 C37 C36 -0.7(2) . . . . ?
C47 C46 C51 C50 0.1(2) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C45 C44 C43 C42 -0.8(2) . . . . ?
C57 C56 C55 C54 1.8(3) . . . . ?
C44 C45 C40 P2 -177.12(11) . . . . ?
C44 C45 C40 C41 0.5(2) . . . . ?
C44 C43 C42 C41 0.3(2) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C34 P1 C28 C29 68.88(13) . . . . ?
C34 P1 C28 C33 -113.19(12) . . . . ?
C34 P1 C22 C23 -171.10(12) . . . . ?
C34 P1 C22 C27 3.86(14) . . . . ?
C34 C39 C38 C37 0.8(2) . . . . ?
C29 C30 C31 C32 -1.2(2) . . . . ?
C38 C39 C34 P1 178.13(11) . . . . ?
C38 C39 C34 C35 -0.1(2) . . . . ?
C38 C37 C36 C35 -0.2(2) . . . . ?
C40 P2 C46 C47 137.83(12) . . . . ?
C40 P2 C46 C51 -36.50(13) . . . . ?
C40 P2 C52 C57 -106.29(13) . . . . ?
C40 P2 C52 C53 62.87(13) . . . . ?
C40 C45 C44 C43 0.5(2) . . . . ?
C40 C41 C42 C43 0.7(2) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C27 C26 C25 C24 0.2(3) . . . . ?
C37 C36 C35 C34 0.9(2) . . . . ?
C32 C33 C28 P1 -179.49(12) . . . . ?
C32 C33 C28 C29 -1.5(2) . . . . ?
C51 C46 C47 C48 0.0(2) . . . . ?
C51 C50 C49 C48 0.0(3) . . . . ?
C52 P2 C46 C47 -117.49(12) . . . . ?
C52 P2 C46 C51 68.18(13) . . . . ?
C52 P2 C40 C45 25.39(12) . . . . ?
C52 P2 C40 C41 -152.17(11) . . . . ?
C52 C57 C56 C55 -1.3(3) . . . . ?
C52 C53 C54 C55 -1.3(3) . . . . ?
C33 C32 C31 C30 0.8(2) . . . . ?
C56 C57 C52 P2 168.98(14) . . . . ?
C56 C57 C52 C53 -0.5(2) . . . . ?
C30 C29 C28 P1 179.12(12) . . . . ?
C30 C29 C28 C33 1.2(2) . . . . ?
C31 C32 C33 C28 0.5(2) . . . . ?
C28 P1 C34 C39 170.44(10) . . . . ?
C28 P1 C34 C35 -11.44(14) . . . . ?
C28 P1 C22 C23 -58.90(13) . . . . ?
C28 P1 C22 C27 116.06(13) . . . . ?
C28 C29 C30 C31 0.2(2) . . . . ?
C42 C41 C40 P2 176.57(11) . . . . ?
C42 C41 C40 C45 -1.0(2) . . . . ?
C54 C53 C52 P2 -167.31(13) . . . . ?
C54 C53 C52 C57 1.8(2) . . . . ?
C24 C23 C22 P1 176.48(12) . . . . ?
C24 C23 C22 C27 1.4(2) . . . . ?
C26 C27 C22 P1 -175.99(13) . . . . ?
C26 C27 C22 C23 -1.0(2) . . . . ?
C22 P1 C34 C39 -83.83(11) . . . . ?
C22 P1 C34 C35 94.29(13) . . . . ?
C22 P1 C28 C29 -38.04(13) . . . . ?
C22 P1 C28 C33 139.89(12) . . . . ?
C22 C23 C24 C25 -0.9(2) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?

_iucr_refine_instructions_details 
;
TITL 7747sadabs in P1 #1 New: P-1
CELL 0.71073 10.4351 16.4154 16.7476 76.054 89.013 84.58
ZERR 2 0.0012 0.0016 0.0003 0.004 0.004 0.005
LATT 1

SFAC C H B Cl F N P Pt Se
UNIT 116 130 2 4 8 4 4 2 2

L.S. 10
PLAN -20
BOND $H
CONF
fmap 2
acta 55
REM <HKL>Y:/7747/7747sadabs.hkl</HKL>

WGHT 0.023800 1.068800
FVAR 0.10646
PT1 8 0.732133 0.265345 0.293276 11.00000 0.00846 0.00992 =
0.00906 -0.00237 0.00122 -0.00087
SE1 9 0.503413 0.243305 0.270007 11.00000 0.01039 0.01798 =
0.01582 -0.00544 0.00126 -0.00342
P2 7 0.636612 0.352082 0.373689 11.00000 0.00950 0.01105 =
0.01079 -0.00261 0.00184 -0.00057
P1 7 0.940829 0.267712 0.332571 11.00000 0.00899 0.01325 =
0.01236 -0.00413 0.00072 -0.00083
N1 6 0.842827 0.275603 0.058041 11.00000 0.02218 0.01298 =
0.01185 -0.00267 0.00480 -0.00377
N2 6 0.832232 0.052128 0.182445 11.00000 0.02087 0.01107 =
0.01387 -0.00322 0.00501 -0.00040
C4 1 0.808134 0.364245 0.062420 11.00000 0.03109 0.01345 =
0.01689 -0.00295 0.00587 -0.00586
AFIX 13
H4 2 0.781669 0.363234 0.119054 11.00000 -1.20000
AFIX 0
C11 1 0.775408 -0.032608 0.085927 11.00000 0.02820 0.02494 =
0.02144 -0.01064 0.00092 -0.00206
AFIX 137
H11A 2 0.760165 -0.080784 0.129320 11.00000 -1.50000
H11B 2 0.804606 -0.050911 0.037873 11.00000 -1.50000
H11C 2 0.697001 0.003641 0.073286 11.00000 -1.50000
AFIX 0
C17 1 0.507499 0.188752 0.116511 11.00000 0.01519 0.03077 =
0.01656 -0.00637 -0.00046 -0.00375
AFIX 43
H17 2 0.561164 0.142339 0.143965 11.00000 -1.20000
AFIX 0
C21 1 0.390092 0.323103 0.112721 11.00000 0.01947 0.02522 =
0.02938 0.00198 -0.00512 -0.00255
AFIX 43
H21 2 0.365590 0.367160 0.137408 11.00000 -1.20000
AFIX 0
C16 1 0.470640 0.253315 0.154959 11.00000 0.01290 0.02228 =
0.01600 -0.00120 -0.00132 -0.00480
C18 1 0.464616 0.192975 0.036951 11.00000 0.02141 0.05198 =
0.01777 -0.01228 0.00090 -0.00999
AFIX 43
H18 2 0.489945 0.149485 0.011674 11.00000 -1.20000
AFIX 0
C20 1 0.346864 0.326258 0.033656 11.00000 0.02498 0.04395 =
0.02885 0.01269 -0.01187 -0.00719
AFIX 43
H20 2 0.292220 0.372151 0.006214 11.00000 -1.20000
AFIX 0
C19 1 0.384283 0.261911 -0.004509 11.00000 0.02446 0.06260 =
0.01679 0.00095 -0.00506 -0.01490
AFIX 43
H19 2 0.355826 0.264830 -0.057531 11.00000 -1.20000
AFIX 0
C6 1 0.693228 0.403649 0.006489 11.00000 0.03579 0.02053 =
0.02710 -0.00153 0.00215 0.00407
AFIX 137
H6A 2 0.718101 0.409753 -0.049948 11.00000 -1.50000
H6B 2 0.665197 0.458029 0.015691 11.00000 -1.50000
H6C 2 0.624177 0.367927 0.018575 11.00000 -1.50000
AFIX 0
C15 1 0.876490 0.012591 0.332184 11.00000 0.03839 0.01823 =
0.01992 -0.00100 -0.00713 0.00003
AFIX 137
H15A 2 0.966246 0.011126 0.318466 11.00000 -1.50000
H15B 2 0.864187 -0.029865 0.381566 11.00000 -1.50000
H15C 2 0.847237 0.067067 0.340700 11.00000 -1.50000
AFIX 0
C5 1 0.922268 0.416086 0.044040 11.00000 0.04516 0.02639 =
0.02608 -0.00702 0.00750 -0.02056
AFIX 137
H5A 2 0.993694 0.387851 0.078347 11.00000 -1.50000
H5B 2 0.899933 0.470489 0.054835 11.00000 -1.50000
H5C 2 0.945581 0.422804 -0.012721 11.00000 -1.50000
AFIX 0
C7 1 0.891123 0.257662 -0.020357 11.00000 0.02333 0.01944 =
0.01173 -0.00285 0.00518 -0.00420
AFIX 13
H7 2 0.899012 0.312408 -0.058676 11.00000 -1.20000
AFIX 0
C8 1 0.795194 0.213861 -0.058776 11.00000 0.02526 0.02604 =
0.01787 -0.00933 -0.00233 -0.00024
AFIX 137
H8A 2 0.784607 0.159550 -0.023256 11.00000 -1.50000
H8B 2 0.826621 0.207016 -0.111197 11.00000 -1.50000
H8C 2 0.713818 0.247374 -0.066118 11.00000 -1.50000
AFIX 0
C2 1 0.823139 0.216308 0.125000 11.00000 0.01199 0.01198 =
0.01310 -0.00271 0.00169 -0.00326
C3 1 0.819132 0.134958 0.173010 11.00000 0.01178 0.01283 =
0.01224 -0.00304 0.00205 -0.00105
C12 1 1.005547 -0.038488 0.134611 11.00000 0.02248 0.02440 =
0.03049 -0.01290 0.00505 0.00370
AFIX 137
H12A 2 1.065287 -0.006741 0.154388 11.00000 -1.50000
H12B 2 1.039717 -0.054282 0.086338 11.00000 -1.50000
H12C 2 0.992063 -0.088292 0.176463 11.00000 -1.50000
AFIX 0
C1 1 0.787514 0.203625 0.206803 11.00000 0.01108 0.01234 =
0.01155 -0.00218 0.00076 -0.00097
C13 1 0.800268 -0.004101 0.262318 11.00000 0.02382 0.01223 =
0.01367 -0.00116 0.00256 -0.00030
AFIX 13
H13 2 0.825135 -0.062303 0.259118 11.00000 -1.20000
AFIX 0
C10 1 0.877648 0.015343 0.113373 11.00000 0.02186 0.01407 =
0.01614 -0.00512 0.00541 -0.00021
AFIX 13
H10 2 0.893430 0.062374 0.066823 11.00000 -1.20000
AFIX 0
C9 1 1.025974 0.212000 -0.008955 11.00000 0.01944 0.03186 =
0.01981 -0.00800 0.00764 -0.00573
AFIX 137
H9A 2 1.083532 0.246931 0.008139 11.00000 -1.50000
H9B 2 1.055051 0.200211 -0.060051 11.00000 -1.50000
H9C 2 1.024339 0.160077 0.032236 11.00000 -1.50000
AFIX 0
C14 1 0.656107 0.003930 0.278429 11.00000 0.02454 0.02030 =
0.02325 -0.00071 0.00852 -0.00349
AFIX 137
H14A 2 0.629519 0.059992 0.283685 11.00000 -1.50000
H14B 2 0.637251 -0.035968 0.328359 11.00000 -1.50000
H14C 2 0.610669 -0.007170 0.233400 11.00000 -1.50000
AFIX 0
C46 1 0.565514 0.450057 0.305650 11.00000 0.01177 0.01187 =
0.01517 -0.00133 0.00101 -0.00018
C39 1 0.879794 0.177112 0.486644 11.00000 0.01662 0.01567 =
0.01601 -0.00288 -0.00058 -0.00150
AFIX 43
H39 2 0.830275 0.149709 0.457557 11.00000 -1.20000
AFIX 0
C47 1 0.565916 0.458507 0.220423 11.00000 0.01635 0.01604 =
0.01541 -0.00093 0.00091 -0.00070
AFIX 43
H47 2 0.595411 0.412762 0.199271 11.00000 -1.20000
AFIX 0
C45 1 0.722116 0.356686 0.531348 11.00000 0.01476 0.01865 =
0.01307 -0.00399 0.00157 -0.00060
AFIX 43
H45 2 0.680791 0.307986 0.550550 11.00000 -1.20000
AFIX 0
C57 1 0.527933 0.212315 0.466548 11.00000 0.01872 0.01558 =
0.01947 -0.00199 0.00700 -0.00089
AFIX 43
H57 2 0.588464 0.181537 0.441390 11.00000 -1.20000
AFIX 0
C41 1 0.786493 0.467489 0.419393 11.00000 0.01441 0.01533 =
0.01648 -0.00525 0.00198 -0.00158
AFIX 43
H41 2 0.788936 0.492782 0.363437 11.00000 -1.20000
AFIX 0
C44 1 0.783209 0.391861 0.586634 11.00000 0.01772 0.02968 =
0.01325 -0.00774 0.00092 -0.00033
AFIX 43
H44 2 0.782916 0.366202 0.642568 11.00000 -1.20000
AFIX 0
C23 1 1.098615 0.198329 0.224951 11.00000 0.01276 0.02496 =
0.02210 -0.01110 0.00320 -0.00242
AFIX 43
H23 2 1.055527 0.239886 0.184009 11.00000 -1.20000
AFIX 0
C34 1 0.949440 0.242880 0.444231 11.00000 0.01216 0.01600 =
0.01218 -0.00363 -0.00014 0.00047
C29 1 1.148060 0.368262 0.298347 11.00000 0.01404 0.02385 =
0.01922 -0.00785 0.00345 -0.00560
AFIX 43
H29 2 1.199505 0.320290 0.324816 11.00000 -1.20000
AFIX 0
C38 1 0.884354 0.152569 0.572155 11.00000 0.02272 0.01858 =
0.01622 0.00051 0.00036 -0.00187
AFIX 43
H38 2 0.838843 0.108380 0.600138 11.00000 -1.20000
AFIX 0
C40 1 0.722891 0.394595 0.446921 11.00000 0.01219 0.01366 =
0.01193 -0.00475 0.00131 -0.00011
C53 1 0.422459 0.345529 0.479708 11.00000 0.01421 0.01721 =
0.02247 -0.00410 0.00670 -0.00045
AFIX 43
H53 2 0.410971 0.404016 0.462685 11.00000 -1.20000
AFIX 0
C27 1 1.131468 0.129474 0.368359 11.00000 0.01606 0.01958 =
0.02541 -0.00674 -0.00020 0.00330
AFIX 43
H27 2 1.110456 0.124502 0.423409 11.00000 -1.20000
AFIX 0
C37 1 0.957236 0.194328 0.615758 11.00000 0.02112 0.02335 =
0.01410 -0.00118 -0.00164 0.00115
AFIX 43
H37 2 0.959681 0.178419 0.672936 11.00000 -1.20000
AFIX 0
C36 1 1.026059 0.259539 0.573967 11.00000 0.01776 0.02502 =
0.01524 -0.00586 -0.00284 -0.00086
AFIX 43
H36 2 1.074414 0.287368 0.603301 11.00000 -1.20000
AFIX 0
C32 1 0.994659 0.512213 0.217883 11.00000 0.02804 0.01732 =
0.01843 -0.00391 0.00469 -0.00562
AFIX 43
H32 2 0.943702 0.560177 0.190863 11.00000 -1.20000
AFIX 0
C35 1 1.023388 0.283774 0.488248 11.00000 0.01448 0.01966 =
0.01546 -0.00554 -0.00016 -0.00180
AFIX 43
H35 2 1.070770 0.327076 0.460504 11.00000 -1.20000
AFIX 0
C51 1 0.520535 0.519919 0.336128 11.00000 0.01676 0.01396 =
0.01985 -0.00385 0.00221 0.00102
AFIX 43
H51 2 0.519694 0.515429 0.392557 11.00000 -1.20000
AFIX 0
C52 1 0.514965 0.300255 0.441493 11.00000 0.01105 0.01485 =
0.01424 -0.00285 0.00297 -0.00171
C33 1 0.939203 0.437178 0.250304 11.00000 0.01713 0.01673 =
0.01613 -0.00483 0.00295 -0.00315
AFIX 43
H33 2 0.851175 0.435225 0.244377 11.00000 -1.20000
AFIX 0
C43 1 0.844205 0.464567 0.558960 11.00000 0.01745 0.02769 =
0.02068 -0.01421 -0.00079 -0.00106
AFIX 43
H43 2 0.883852 0.488161 0.596166 11.00000 -1.20000
AFIX 0
C56 1 0.451159 0.170499 0.528716 11.00000 0.02583 0.01829 =
0.02995 0.00366 0.01312 -0.00151
AFIX 43
H56 2 0.459255 0.111899 0.544219 11.00000 -1.20000
AFIX 0
C48 1 0.522618 0.534669 0.167152 11.00000 0.02557 0.02037 =
0.01833 0.00198 -0.00134 0.00172
AFIX 43
H48 2 0.523383 0.539698 0.110638 11.00000 -1.20000
AFIX 0
C30 1 1.203173 0.442732 0.265724 11.00000 0.01838 0.03152 =
0.02446 -0.01115 0.00587 -0.01224
AFIX 43
H30 2 1.291503 0.444562 0.270223 11.00000 -1.20000
AFIX 0
C31 1 1.126266 0.514915 0.226159 11.00000 0.02974 0.02603 =
0.01884 -0.00793 0.00745 -0.01500
AFIX 43
H31 2 1.163294 0.565019 0.205256 11.00000 -1.20000
AFIX 0
C28 1 1.014665 0.365109 0.291509 11.00000 0.01290 0.01666 =
0.01362 -0.00578 0.00303 -0.00341
C42 1 0.845965 0.502241 0.475190 11.00000 0.01612 0.01875 =
0.02294 -0.00972 0.00029 -0.00319
AFIX 43
H42 2 0.887247 0.551028 0.456426 11.00000 -1.20000
AFIX 0
C54 1 0.348038 0.303168 0.542893 11.00000 0.01798 0.02515 =
0.02615 -0.00253 0.01196 -0.00034
AFIX 43
H54 2 0.288008 0.333528 0.568798 11.00000 -1.20000
AFIX 0
C50 1 0.477049 0.596110 0.282244 11.00000 0.02177 0.01516 =
0.02796 -0.00256 0.00288 0.00358
AFIX 43
H50 2 0.447232 0.642161 0.302846 11.00000 -1.20000
AFIX 0
C24 1 1.196766 0.144050 0.203786 11.00000 0.01408 0.03346 =
0.03151 -0.01978 0.00633 -0.00250
AFIX 43
H24 2 1.218228 0.148857 0.148824 11.00000 -1.20000
AFIX 0
C26 1 1.230638 0.075293 0.346718 11.00000 0.01737 0.02154 =
0.03941 -0.00972 -0.00166 0.00532
AFIX 43
H26 2 1.275057 0.034264 0.387485 11.00000 -1.20000
AFIX 0
C22 1 1.064193 0.190883 0.307414 11.00000 0.01004 0.01790 =
0.01987 -0.00853 0.00133 -0.00058
C55 1 0.362570 0.215806 0.567698 11.00000 0.02393 0.02569 =
0.02922 0.00441 0.01562 -0.00123
AFIX 43
H55 2 0.312939 0.187769 0.610390 11.00000 -1.20000
AFIX 0
C25 1 1.262839 0.082524 0.264957 11.00000 0.01422 0.02733 =
0.04567 -0.02073 0.00418 0.00157
AFIX 43
H25 2 1.328588 0.046301 0.250872 11.00000 -1.20000
AFIX 0
C49 1 0.478221 0.603248 0.198238 11.00000 0.02628 0.01685 =
0.02692 0.00341 -0.00060 0.00446
AFIX 43
H49 2 0.449201 0.654110 0.162480 11.00000 -1.20000
AFIX 0

F1 5 0.176632 0.347698 0.699431 11.00000 0.04215 0.02128 =
0.01752 -0.00157 0.00338 -0.00632
F2 5 0.041909 0.263046 0.780671 11.00000 0.04742 0.06766 =
0.02925 -0.00323 0.00371 -0.03158
F3 5 0.209160 0.304095 0.836276 11.00000 0.08111 0.08820 =
0.02463 0.01039 -0.02424 -0.05158
F4 5 0.237800 0.210378 0.753384 11.00000 0.10616 0.03900 =
0.08596 0.02165 0.04905 0.03433
B1 3 0.168421 0.281067 0.767759 11.00000 0.03209 0.02594 =
0.01908 0.00120 0.00196 -0.00501
CL1 4 0.584281 0.054770 0.880331 11.00000 0.04494 0.05097 =
0.02998 -0.01379 0.00393 -0.01765
CL2 4 0.658666 0.172765 0.731157 11.00000 0.05781 0.04429 =
0.04303 -0.00253 0.01728 0.00434
C100 1 0.542343 0.151006 0.809037 11.00000 0.04155 0.03219 =
0.05700 -0.02092 0.01552 -0.00871
AFIX 23
H10A 2 0.533685 0.196155 0.837504 11.00000 -1.20000
H10B 2 0.459749 0.148900 0.784272 11.00000 -1.20000
HKLF 4

REM 7747sadabs in P1 #1 New: P-1
REM R1 = 0.0235 for 24079 Fo > 4sig(Fo) and 0.0281 for all 26166 data
REM 648 parameters refined using 0 restraints

END

WGHT 0.0238 1.0688
REM Highest difference peak 0.933, deepest hole -2.392, 1-sigma level 0.125
Q1 1 0.0957 0.2301 0.7731 11.00000 0.05 0.88
Q2 1 0.9764 0.4021 0.2691 11.00000 0.05 0.79
Q3 1 0.8806 0.3636 0.0680 11.00000 0.05 0.75
Q4 1 0.3032 0.2399 0.7789 11.00000 0.05 0.74
Q5 1 0.7652 0.4087 0.0181 11.00000 0.05 0.74
Q6 1 0.2610 0.2597 0.8318 11.00000 0.05 0.74
Q7 1 0.7984 0.2186 0.3256 11.00000 0.05 0.65
Q8 1 0.5543 0.0943 0.8645 11.00000 0.05 0.62
Q9 1 0.7000 0.2179 0.3485 11.00000 0.05 0.61
Q10 1 0.7607 0.3090 0.2324 11.00000 0.05 0.60
Q11 1 0.7808 0.2417 0.2394 11.00000 0.05 0.59
Q12 1 0.9849 0.3197 0.3083 11.00000 0.05 0.59
Q13 1 0.4829 0.5897 0.2385 11.00000 0.05 0.58
Q14 1 1.0851 0.3704 0.2851 11.00000 0.05 0.57
Q15 1 0.5005 0.5603 0.3118 11.00000 0.05 0.57
Q16 1 0.5037 0.2535 0.4452 11.00000 0.05 0.56
Q17 1 1.1815 0.4000 0.2825 11.00000 0.05 0.53
Q18 1 0.7474 0.2229 0.3180 11.00000 0.05 0.53
Q19 1 1.1626 0.3423 0.3111 11.00000 0.05 0.52
Q20 1 0.3786 0.3223 0.5102 11.00000 0.05 0.52
;

# Attachment '7757final.cif'

data_7757sadabs
_database_code_depnum_ccdc_archive 'CCDC 895900'
_audit_block_code                KOZ-KA-082-05
_audit_creation_date             2012-03-28
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C21 H33 N2 Se, B F4'
_chemical_formula_sum            'C21 H33 B F4 N2 Se'
_chemical_formula_weight         479.26
_chemical_absolute_configuration rmad
_chemical_compound_source        dichlormethane,ether
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pca21
_symmetry_space_group_name_Hall  'p 2c -2ac'
_symmetry_Int_Tables_number      29

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z'

_cell_length_a                   15.4330(4)
_cell_length_b                   11.7351(3)
_cell_length_c                   12.8692(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2330.71(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9992

_cell_measurement_temperature    100
_cell_measurement_theta_max      65.9131
_cell_measurement_theta_min      3.7667
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  0.92615
_exptl_absorpt_correction_T_min  0.42013

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 1.00 0.2000
1.00 0.00 -1.00 0.2000
-1.00 0.00 0.00 0.2000
1.00 0.00 0.00 0.2000
1.00 0.00 1.00 0.2100
-1.00 0.00 -1.00 0.2100
0.00 1.00 0.00 0.0150
0.00 -1.00 0.00 0.0150

_exptl_crystal_description       plate
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            46405
_diffrn_reflns_theta_full        66.64
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_min         3.77

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_type           Cu-K\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_number_gt                3731
_reflns_number_total             3882
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(14)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.4969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0649

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.3796 and 1.0000 (SADABS).

Highest peak ?
Deepest hole ?
;
_iucr_refine_instructions_details 
;
TITL
CELL 1.54178 15.433 11.7351 12.8692 90 90 90
ZERR 4 0.0004 0.0003 0.0003 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,+Y,0.5+Z
SYMM 0.5+X,-Y,+Z

SFAC C H B N F Se
UNIT 84 132 4 8 16 4

L.S. 10
PLAN 10
SIZE 0.03 0.4 0.42
TEMP 100
fmap 2
acta
REM <HKL>Y:/7757/7757sadabs.hkl</HKL>

WGHT 0.037200 0.496900
FVAR 0.14152
SE1 6 0.423055 0.533249 0.725430 11.00000 0.03058 0.02038 =
0.01474 0.00170 0.00281 -0.00217
F1 5 0.442473 0.957411 0.847926 11.00000 0.06847 0.04188 =
0.03553 -0.00982 -0.01647 -0.00557
F2 5 0.373788 0.793195 0.801355 11.00000 0.04782 0.03159 =
0.02900 0.00685 0.00163 -0.00712
F3 5 0.435301 0.907028 0.678682 11.00000 0.04750 0.02558 =
0.03091 -0.00229 0.01481 0.00115
F4 5 0.314601 0.965928 0.761463 11.00000 0.03120 0.04696 =
0.05750 0.00762 0.01089 0.00968
N1 4 0.594630 0.759917 0.595777 11.00000 0.01975 0.01873 =
0.01890 0.00207 -0.00168 0.00034
N2 4 0.380737 0.736351 0.468332 11.00000 0.01788 0.02276 =
0.01652 0.00245 -0.00178 -0.00189
C1 1 0.457468 0.637338 0.622609 11.00000 0.02246 0.01681 =
0.01550 -0.00168 -0.00313 0.00016
C2 1 0.518280 0.714120 0.587942 11.00000 0.02226 0.01439 =
0.01298 -0.00085 -0.00155 0.00317
C3 1 0.435822 0.704871 0.538811 11.00000 0.02020 0.01475 =
0.01439 -0.00125 0.00195 -0.00040
C4 1 0.654195 0.720064 0.679222 11.00000 0.02179 0.02819 =
0.01708 0.00199 -0.00564 0.00054
AFIX 13
H4 2 0.707747 0.764605 0.674219 11.00000 -1.20000
AFIX 0
C5 1 0.615179 0.741352 0.785928 11.00000 0.03129 0.03641 =
0.01794 -0.00417 -0.00455 -0.00097
AFIX 137
H5A 2 0.564570 0.694742 0.794573 11.00000 -1.50000
H5B 2 0.599409 0.820198 0.792081 11.00000 -1.50000
H5C 2 0.656917 0.722562 0.838518 11.00000 -1.50000
AFIX 0
C6 1 0.677312 0.595452 0.662470 11.00000 0.03012 0.03077 =
0.02298 0.00386 0.00140 0.00837
AFIX 137
H6A 2 0.700036 0.585519 0.593622 11.00000 -1.50000
H6B 2 0.626360 0.549411 0.670749 11.00000 -1.50000
H6C 2 0.720133 0.572754 0.712461 11.00000 -1.50000
AFIX 0
C7 1 0.623003 0.854052 0.525980 11.00000 0.02247 0.02245 =
0.02252 0.00681 -0.00548 -0.00399
AFIX 13
H7 2 0.574833 0.870649 0.478724 11.00000 -1.20000
AFIX 0
C8 1 0.641121 0.962155 0.587995 11.00000 0.02954 0.02025 =
0.04215 -0.00011 -0.00184 -0.00388
AFIX 137
H8A 2 0.691390 0.950884 0.630713 11.00000 -1.50000
H8B 2 0.592136 0.979296 0.631233 11.00000 -1.50000
H8C 2 0.651245 1.024354 0.541087 11.00000 -1.50000
AFIX 0
C9 1 0.699403 0.817068 0.459906 11.00000 0.03677 0.03567 =
0.02029 0.00138 0.00424 -0.00771
AFIX 137
H9A 2 0.686778 0.744950 0.428113 11.00000 -1.50000
H9B 2 0.749937 0.809900 0.502911 11.00000 -1.50000
H9C 2 0.709838 0.872951 0.406884 11.00000 -1.50000
AFIX 0
C10 1 0.401627 0.827625 0.391767 11.00000 0.02274 0.03523 =
0.02628 0.01380 -0.00546 -0.00726
AFIX 13
H10 2 0.463912 0.843016 0.396539 11.00000 -1.20000
AFIX 0
C11 1 0.382781 0.787836 0.281893 11.00000 0.03471 0.05121 =
0.02061 0.00928 0.00347 0.00644
AFIX 137
H11A 2 0.321309 0.780687 0.272528 11.00000 -1.50000
H11B 2 0.409861 0.715280 0.270380 11.00000 -1.50000
H11C 2 0.405248 0.842367 0.233250 11.00000 -1.50000
AFIX 0
C12 1 0.354325 0.936014 0.420476 11.00000 0.05917 0.02440 =
0.03747 0.00698 -0.01800 -0.00798
AFIX 137
H12A 2 0.365084 0.953727 0.492151 11.00000 -1.50000
H12B 2 0.293250 0.925709 0.409899 11.00000 -1.50000
H12C 2 0.374617 0.997409 0.377600 11.00000 -1.50000
AFIX 0
C13 1 0.291322 0.688456 0.468459 11.00000 0.02047 0.02925 =
0.01866 0.00194 -0.00272 -0.00551
AFIX 13
H13 2 0.257802 0.729240 0.415544 11.00000 -1.20000
AFIX 0
C14 1 0.247767 0.708953 0.573060 11.00000 0.02158 0.04042 =
0.02351 0.00190 0.00303 -0.00060
AFIX 137
H14A 2 0.251246 0.788401 0.590345 11.00000 -1.50000
H14B 2 0.276556 0.664943 0.625616 11.00000 -1.50000
H14C 2 0.188057 0.686428 0.569120 11.00000 -1.50000
AFIX 0
C15 1 0.293845 0.562942 0.437583 11.00000 0.04051 0.03339 =
0.02647 -0.00397 -0.00323 -0.01269
AFIX 137
H15A 2 0.323057 0.520033 0.490559 11.00000 -1.50000
H15B 2 0.324314 0.554864 0.372966 11.00000 -1.50000
H15C 2 0.235751 0.534972 0.429801 11.00000 -1.50000
AFIX 0
C16 1 0.440492 0.394025 0.648165 11.00000 0.02428 0.01928 =
0.02022 -0.00108 -0.00710 0.00191
C17 1 0.491951 0.387182 0.560343 11.00000 0.02990 0.02436 =
0.02202 0.00072 -0.00546 0.00156
AFIX 43
H17 2 0.518172 0.452212 0.533563 11.00000 -1.20000
AFIX 0
C18 1 0.504109 0.281923 0.512413 11.00000 0.03212 0.03214 =
0.02753 -0.00779 -0.00987 0.00714
AFIX 43
H18 2 0.538640 0.276664 0.453384 11.00000 -1.20000
AFIX 0
C19 1 0.465228 0.185617 0.552041 11.00000 0.03765 0.02407 =
0.04406 -0.00980 -0.02025 0.00669
AFIX 43
H19 2 0.473711 0.115547 0.519850 11.00000 -1.20000
AFIX 0
C20 1 0.413388 0.192988 0.639978 11.00000 0.03359 0.02241 =
0.05415 0.00574 -0.01714 -0.00276
AFIX 43
H20 2 0.387432 0.127822 0.666856 11.00000 -1.20000
AFIX 0
C21 1 0.400360 0.297238 0.687583 11.00000 0.02510 0.02464 =
0.03468 0.00812 -0.00557 -0.00187
AFIX 43
H21 2 0.364861 0.302553 0.745777 11.00000 -1.20000
AFIX 0
B1 3 0.391377 0.906009 0.772873 11.00000 0.02804 0.02505 =
0.01935 -0.00278 0.00164 -0.00020
HKLF 4

REM
REM R1 = 0.0275 for 3731 Fo > 4sig(Fo) and 0.0293 for all 3882 data
REM 270 parameters refined using 1 restraints

END

WGHT 0.0372 0.4969
REM Highest difference peak 0.385, deepest hole -0.287, 1-sigma level 0.043
Q1 1 0.3843 0.4704 0.7266 11.00000 0.05 0.38
Q2 1 0.4636 0.4691 0.7237 11.00000 0.05 0.38
Q3 1 0.3881 0.5972 0.7259 11.00000 0.05 0.37
Q4 1 0.4606 0.5962 0.7236 11.00000 0.05 0.34
Q5 1 0.4235 0.7001 0.7250 11.00000 0.05 0.28
Q6 1 0.3531 0.5397 0.7565 11.00000 0.05 0.27
Q7 1 0.5022 0.6470 0.6120 11.00000 0.05 0.22
Q8 1 0.4078 0.3507 0.6582 11.00000 0.05 0.20
Q9 1 0.4914 0.5427 0.7590 11.00000 0.05 0.19
Q10 1 0.6519 0.6566 0.6715 11.00000 0.05 0.17
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.423055(12) 0.533249(15) 0.72543(2) 0.02190(8) Uani 1 1 d . . .
F1 F 0.44247(13) 0.95741(13) 0.84793(16) 0.0486(4) Uani 1 1 d . . .
F2 F 0.37379(10) 0.79319(12) 0.80135(12) 0.0361(3) Uani 1 1 d . . .
F3 F 0.43530(10) 0.90703(12) 0.67868(14) 0.0347(4) Uani 1 1 d . . .
F4 F 0.31460(10) 0.96593(12) 0.76146(15) 0.0452(5) Uani 1 1 d . . .
N1 N 0.59463(11) 0.75992(15) 0.59578(15) 0.0191(4) Uani 1 1 d . . .
N2 N 0.38074(11) 0.73635(14) 0.46833(14) 0.0191(4) Uani 1 1 d . . .
C1 C 0.45747(13) 0.63734(17) 0.62261(17) 0.0183(4) Uani 1 1 d . . .
C2 C 0.51828(13) 0.71412(16) 0.58794(16) 0.0165(4) Uani 1 1 d . . .
C3 C 0.43582(13) 0.70487(17) 0.53881(17) 0.0164(4) Uani 1 1 d . . .
C4 C 0.65420(13) 0.72006(19) 0.67922(18) 0.0224(5) Uani 1 1 d . . .
H4 H 0.7077 0.7646 0.6742 0.027 Uiso 1 1 calc R . .
C5 C 0.61518(16) 0.7414(2) 0.7859(2) 0.0285(5) Uani 1 1 d . . .
H5A H 0.5646 0.6947 0.7946 0.043 Uiso 1 1 calc R . .
H5B H 0.5994 0.8202 0.7921 0.043 Uiso 1 1 calc R . .
H5C H 0.6569 0.7226 0.8385 0.043 Uiso 1 1 calc R . .
C6 C 0.67731(15) 0.59545(19) 0.6625(2) 0.0280(5) Uani 1 1 d . . .
H6A H 0.7000 0.5855 0.5936 0.042 Uiso 1 1 calc R . .
H6B H 0.6264 0.5494 0.6707 0.042 Uiso 1 1 calc R . .
H6C H 0.7201 0.5728 0.7125 0.042 Uiso 1 1 calc R . .
C7 C 0.62300(13) 0.85405(18) 0.52598(19) 0.0225(5) Uani 1 1 d . . .
H7 H 0.5748 0.8706 0.4787 0.027 Uiso 1 1 calc R . .
C8 C 0.64112(17) 0.96216(18) 0.5880(2) 0.0306(6) Uani 1 1 d . . .
H8A H 0.6914 0.9509 0.6307 0.046 Uiso 1 1 calc R . .
H8B H 0.5921 0.9793 0.6312 0.046 Uiso 1 1 calc R . .
H8C H 0.6512 1.0244 0.5411 0.046 Uiso 1 1 calc R . .
C9 C 0.69940(15) 0.8171(2) 0.4599(2) 0.0309(5) Uani 1 1 d . . .
H9A H 0.6868 0.7450 0.4281 0.046 Uiso 1 1 calc R . .
H9B H 0.7499 0.8099 0.5029 0.046 Uiso 1 1 calc R . .
H9C H 0.7098 0.8730 0.4069 0.046 Uiso 1 1 calc R . .
C10 C 0.40163(15) 0.8276(2) 0.3918(2) 0.0281(5) Uani 1 1 d . . .
H10 H 0.4639 0.8430 0.3965 0.034 Uiso 1 1 calc R . .
C11 C 0.38278(16) 0.7878(2) 0.2819(2) 0.0355(6) Uani 1 1 d . . .
H11A H 0.3213 0.7807 0.2725 0.053 Uiso 1 1 calc R . .
H11B H 0.4099 0.7153 0.2704 0.053 Uiso 1 1 calc R . .
H11C H 0.4052 0.8424 0.2333 0.053 Uiso 1 1 calc R . .
C12 C 0.35433(19) 0.9360(2) 0.4205(2) 0.0403(7) Uani 1 1 d . . .
H12A H 0.3651 0.9537 0.4922 0.061 Uiso 1 1 calc R . .
H12B H 0.2933 0.9257 0.4099 0.061 Uiso 1 1 calc R . .
H12C H 0.3746 0.9974 0.3776 0.061 Uiso 1 1 calc R . .
C13 C 0.29132(14) 0.68846(18) 0.46846(19) 0.0228(4) Uani 1 1 d . . .
H13 H 0.2578 0.7292 0.4155 0.027 Uiso 1 1 calc R . .
C14 C 0.24777(14) 0.7090(2) 0.57306(19) 0.0285(5) Uani 1 1 d . . .
H14A H 0.2512 0.7884 0.5903 0.043 Uiso 1 1 calc R . .
H14B H 0.2766 0.6649 0.6256 0.043 Uiso 1 1 calc R . .
H14C H 0.1881 0.6864 0.5691 0.043 Uiso 1 1 calc R . .
C15 C 0.29385(17) 0.5629(2) 0.4376(2) 0.0335(5) Uani 1 1 d . . .
H15A H 0.3231 0.5200 0.4906 0.050 Uiso 1 1 calc R . .
H15B H 0.3243 0.5549 0.3730 0.050 Uiso 1 1 calc R . .
H15C H 0.2358 0.5350 0.4298 0.050 Uiso 1 1 calc R . .
C16 C 0.44049(14) 0.39402(18) 0.64816(18) 0.0213(5) Uani 1 1 d . . .
C17 C 0.49195(14) 0.38718(18) 0.56034(19) 0.0254(5) Uani 1 1 d . . .
H17 H 0.5182 0.4522 0.5336 0.031 Uiso 1 1 calc R . .
C18 C 0.50411(16) 0.2819(2) 0.5124(2) 0.0306(5) Uani 1 1 d . . .
H18 H 0.5386 0.2767 0.4534 0.037 Uiso 1 1 calc R . .
C19 C 0.46523(16) 0.1856(2) 0.5520(2) 0.0353(6) Uani 1 1 d . . .
H19 H 0.4737 0.1155 0.5198 0.042 Uiso 1 1 calc R . .
C20 C 0.41339(16) 0.1930(2) 0.6400(3) 0.0367(7) Uani 1 1 d . . .
H20 H 0.3874 0.1278 0.6669 0.044 Uiso 1 1 calc R . .
C21 C 0.40036(15) 0.29724(19) 0.6876(2) 0.0281(5) Uani 1 1 d . . .
H21 H 0.3649 0.3026 0.7458 0.034 Uiso 1 1 calc R . .
B1 B 0.39138(18) 0.9060(2) 0.7729(2) 0.0241(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Se1 0.03058(13) 0.02038(11) 0.01474(13) 0.00170(10) 0.00281(11) -0.00217(8)
F1 0.0685(11) 0.0419(9) 0.0355(11) -0.0098(7) -0.0165(9) -0.0056(8)
F2 0.0478(8) 0.0316(7) 0.0290(8) 0.0069(6) 0.0016(6) -0.0071(6)
F3 0.0475(8) 0.0256(8) 0.0309(8) -0.0023(6) 0.0148(7) 0.0011(6)
F4 0.0312(7) 0.0470(9) 0.0575(13) 0.0076(7) 0.0109(7) 0.0097(6)
N1 0.0198(8) 0.0187(8) 0.0189(11) 0.0021(7) -0.0017(7) 0.0003(7)
N2 0.0179(8) 0.0228(8) 0.0165(9) 0.0025(7) -0.0018(7) -0.0019(7)
C1 0.0225(10) 0.0168(9) 0.0155(11) -0.0017(8) -0.0031(8) 0.0002(8)
C2 0.0223(10) 0.0144(9) 0.0130(10) -0.0008(7) -0.0016(8) 0.0032(8)
C3 0.0202(9) 0.0147(9) 0.0144(11) -0.0012(8) 0.0020(8) -0.0004(8)
C4 0.0218(10) 0.0282(11) 0.0171(11) 0.0020(9) -0.0056(9) 0.0005(9)
C5 0.0313(12) 0.0364(12) 0.0179(13) -0.0042(9) -0.0046(11) -0.0010(10)
C6 0.0301(11) 0.0308(12) 0.0230(13) 0.0039(9) 0.0014(10) 0.0084(9)
C7 0.0225(10) 0.0225(10) 0.0225(12) 0.0068(9) -0.0055(9) -0.0040(8)
C8 0.0295(13) 0.0203(11) 0.0422(17) -0.0001(9) -0.0018(11) -0.0039(9)
C9 0.0368(13) 0.0357(12) 0.0203(13) 0.0014(10) 0.0042(10) -0.0077(10)
C10 0.0227(10) 0.0352(12) 0.0263(14) 0.0138(10) -0.0055(10) -0.0073(10)
C11 0.0347(13) 0.0512(15) 0.0206(14) 0.0093(12) 0.0035(11) 0.0064(12)
C12 0.0592(17) 0.0244(11) 0.0375(16) 0.0070(11) -0.0180(14) -0.0080(12)
C13 0.0205(9) 0.0293(11) 0.0187(11) 0.0019(9) -0.0027(8) -0.0055(9)
C14 0.0216(10) 0.0404(13) 0.0235(13) 0.0019(10) 0.0030(9) -0.0006(10)
C15 0.0405(13) 0.0334(12) 0.0265(14) -0.0040(10) -0.0032(11) -0.0127(11)
C16 0.0243(10) 0.0193(10) 0.0202(12) -0.0011(9) -0.0071(9) 0.0019(8)
C17 0.0299(11) 0.0244(11) 0.0220(12) 0.0007(9) -0.0055(9) 0.0016(9)
C18 0.0321(12) 0.0321(12) 0.0275(13) -0.0078(10) -0.0099(10) 0.0071(9)
C19 0.0377(13) 0.0241(12) 0.0441(17) -0.0098(10) -0.0203(12) 0.0067(10)
C20 0.0336(13) 0.0224(12) 0.054(2) 0.0057(12) -0.0171(12) -0.0028(9)
C21 0.0251(10) 0.0246(11) 0.0347(14) 0.0081(9) -0.0056(10) -0.0019(9)
B1 0.0280(13) 0.0251(13) 0.0194(13) -0.0028(10) 0.0016(12) -0.0002(11)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.878(2) . ?
Se1 C16 1.931(2) . ?
F1 B1 1.385(3) . ?
F2 B1 1.400(3) . ?
F3 B1 1.389(3) . ?
F4 B1 1.386(3) . ?
N1 C2 1.299(3) . ?
N1 C4 1.489(3) . ?
N1 C7 1.490(3) . ?
N2 C3 1.297(3) . ?
N2 C10 1.491(3) . ?
N2 C13 1.490(3) . ?
C1 C2 1.375(3) . ?
C1 C3 1.379(3) . ?
C2 C3 1.425(3) . ?
C4 C5 1.520(3) . ?
C4 C6 1.521(3) . ?
C7 C8 1.525(3) . ?
C7 C9 1.517(3) . ?
C10 C11 1.517(4) . ?
C10 C12 1.512(4) . ?
C13 C14 1.524(3) . ?
C13 C15 1.526(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.393(3) . ?
C18 C19 1.377(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C16 98.52(9) . . ?
C2 N1 C4 119.08(18) . . ?
C2 N1 C7 121.78(18) . . ?
C4 N1 C7 119.10(17) . . ?
C3 N2 C10 121.68(17) . . ?
C3 N2 C13 119.93(18) . . ?
C13 N2 C10 118.17(17) . . ?
C2 C1 Se1 147.98(17) . . ?
C2 C1 C3 62.31(15) . . ?
C3 C1 Se1 148.90(16) . . ?
N1 C2 C1 149.9(2) . . ?
N1 C2 C3 151.2(2) . . ?
C1 C2 C3 58.98(15) . . ?
N2 C3 C1 150.4(2) . . ?
N2 C3 C2 150.9(2) . . ?
C1 C3 C2 58.71(15) . . ?
N1 C4 C5 110.82(17) . . ?
N1 C4 C6 110.16(19) . . ?
C5 C4 C6 112.3(2) . . ?
N1 C7 C8 110.8(2) . . ?
N1 C7 C9 110.75(17) . . ?
C9 C7 C8 112.89(19) . . ?
N2 C10 C11 110.7(2) . . ?
N2 C10 C12 109.8(2) . . ?
C12 C10 C11 113.2(2) . . ?
N2 C13 C14 110.49(18) . . ?
N2 C13 C15 109.89(19) . . ?
C14 C13 C15 113.2(2) . . ?
C17 C16 Se1 123.34(16) . . ?
C17 C16 C21 120.4(2) . . ?
C21 C16 Se1 116.19(18) . . ?
C16 C17 C18 119.4(2) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 120.1(2) . . ?
C21 C20 C19 120.0(2) . . ?
C20 C21 C16 119.8(2) . . ?
F1 B1 F2 109.9(2) . . ?
F1 B1 F3 109.1(2) . . ?
F1 B1 F4 109.9(2) . . ?
F3 B1 F2 109.3(2) . . ?
F4 B1 F2 110.0(2) . . ?
F4 B1 F3 108.7(2) . . ?

# Attachment '7765final.cif'

data_7765sadabs
_database_code_depnum_ccdc_archive 'CCDC 895901'
_audit_block_code                KOZ-KA-091-02
_audit_creation_date             2012-04-05
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_compound_source        dichloromethane,pentane
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C78.50 H92 B2 Cl F8 N4 P2 Pd2 Se2'
_chemical_formula_sum            'C78.50 H92 B2 Cl F8 N4 P2 Pd2 Se2'
_chemical_formula_weight         1733.29

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-p 2ybc'
_symmetry_Int_Tables_number      14

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   20.978(3)
_cell_length_b                   14.8026(18)
_cell_length_c                   28.165(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.328(2)
_cell_angle_gamma                90.00
_cell_volume                     8575.7(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9840

_cell_measurement_temperature    100
_cell_measurement_theta_max      34.9295
_cell_measurement_theta_min      2.3712
_exptl_absorpt_coefficient_mu    1.395
_exptl_absorpt_correction_T_max  0.92978
_exptl_absorpt_correction_T_min  0.72404

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 2.00 0.0970
-1.00 -2.00 0.00 0.1040
-1.00 0.00 2.00 0.1140
1.00 0.00 -2.00 0.1200
-3.00 0.00 -1.00 0.0350
3.00 0.00 1.00 0.0210
1.00 3.00 1.00 0.1400

_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.044
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            306663
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         35.24
_diffrn_reflns_theta_min         0.99

_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_type           Mo-K\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_number_gt                27463
_reflns_number_total             38183
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'

_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_refine_diff_density_max         3.363
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         38183
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+2.6507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1487

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.7265 and 0.9620 (SADABS).

Highest peak ?
Deepest hole ?
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.708265(8) 0.881752(10) 0.687695(5) 0.01504(4) Uani 1 1 d . . .
Pd2 Pd 0.701986(9) 0.702413(10) 0.610879(5) 0.01610(4) Uani 1 1 d . C .
Se1 Se 0.781690(12) 0.756285(14) 0.680785(8) 0.01829(5) Uani 1 1 d . . .
Se2 Se 0.627276(12) 0.762115(14) 0.661504(7) 0.01666(5) Uani 1 1 d . . .
Cl1A Cl 0.8728(2) 0.5678(3) 0.82843(18) 0.0613(10) Uiso 0.25 1 d P A 1
Cl1B Cl 0.8478(2) 0.5942(3) 0.80602(17) 0.0571(9) Uiso 0.25 1 d P B 2
Cl2A Cl 0.83167(14) 0.3968(2) 0.78972(12) 0.0292(5) Uiso 0.25 1 d P A 1
Cl2B Cl 0.82363(15) 0.4125(2) 0.77354(12) 0.0308(5) Uiso 0.25 1 d P B 2
P1 P 0.62647(3) 0.97792(4) 0.698467(19) 0.01563(10) Uani 1 1 d . . .
P2 P 0.62301(3) 0.62028(4) 0.56211(2) 0.01771(11) Uani 1 1 d . . .
F1 F 0.29847(11) 0.92403(13) 0.53862(6) 0.0452(5) Uani 1 1 d . . .
F2 F 0.32009(11) 0.86033(13) 0.61316(7) 0.0441(5) Uani 1 1 d . . .
F3 F 0.38676(10) 0.96791(14) 0.59363(8) 0.0469(5) Uani 1 1 d . . .
F4 F 0.28615(10) 1.00609(13) 0.60423(7) 0.0401(4) Uani 1 1 d . . .
F5 F 0.03647(11) 0.66813(14) 0.36349(9) 0.0477(5) Uani 1 1 d . . .
F6 F 0.07258(13) 0.7103(2) 0.44007(12) 0.0778(9) Uani 1 1 d . . .
F7 F -0.02084(13) 0.76831(16) 0.39868(11) 0.0642(7) Uani 1 1 d . . .
F8 F -0.01777(13) 0.62153(16) 0.41975(9) 0.0603(6) Uani 1 1 d . . .
N1 N 0.82550(12) 1.09861(14) 0.65559(8) 0.0254(4) Uani 1 1 d . . .
N2 N 0.85682(11) 1.01722(14) 0.78427(8) 0.0236(4) Uani 1 1 d . . .
N3 N 0.86086(13) 0.58170(17) 0.55808(10) 0.0345(5) Uani 1 1 d . . .
N4 N 0.78982(12) 0.79119(16) 0.49809(8) 0.0279(5) Uani 1 1 d . . .
C1 C 0.77877(12) 0.97376(14) 0.70391(8) 0.0184(4) Uani 1 1 d . . .
C99B C 0.8050(8) 0.4886(10) 0.8153(5) 0.037(3) Uiso 0.25 1 d P B 2
C99A C 0.8281(8) 0.4929(10) 0.8256(5) 0.037(3) Uiso 0.25 1 d P A 1
C2 C 0.81547(12) 1.04389(15) 0.69058(8) 0.0201(4) Uani 1 1 d . . .
C3 C 0.82654(12) 1.01365(15) 0.73838(8) 0.0202(4) Uani 1 1 d . . .
C4 C 0.78579(15) 1.08594(18) 0.60649(9) 0.0292(5) Uani 1 1 d . . .
H4 H 0.7594 1.0316 0.6073 0.035 Uiso 1 1 calc R . .
C5 C 0.82772(19) 1.0702(2) 0.56889(11) 0.0411(8) Uani 1 1 d . . .
H5A H 0.8505 1.1249 0.5644 0.062 Uiso 1 1 calc R . .
H5B H 0.8006 1.0529 0.5387 0.062 Uiso 1 1 calc R . .
H5C H 0.8585 1.0231 0.5798 0.062 Uiso 1 1 calc R . .
C6 C 0.73908(17) 1.1646(2) 0.59141(11) 0.0382(7) Uani 1 1 d . . .
H6A H 0.7105 1.1704 0.6140 0.057 Uiso 1 1 calc R . .
H6B H 0.7140 1.1535 0.5596 0.057 Uiso 1 1 calc R . .
H6C H 0.7634 1.2195 0.5912 0.057 Uiso 1 1 calc R . .
C7 C 0.87489(14) 1.17170(17) 0.66345(10) 0.0285(5) Uani 1 1 d . . .
H7 H 0.8742 1.1994 0.6318 0.034 Uiso 1 1 calc R . .
C8 C 0.94306(16) 1.1325(2) 0.68019(13) 0.0378(7) Uani 1 1 d . . .
H8A H 0.9453 1.1019 0.7105 0.057 Uiso 1 1 calc R . .
H8B H 0.9744 1.1805 0.6841 0.057 Uiso 1 1 calc R . .
H8C H 0.9522 1.0905 0.6564 0.057 Uiso 1 1 calc R . .
C9 C 0.85715(15) 1.24519(18) 0.69571(11) 0.0303(5) Uani 1 1 d . . .
H9A H 0.8152 1.2694 0.6816 0.046 Uiso 1 1 calc R . .
H9B H 0.8891 1.2924 0.6990 0.046 Uiso 1 1 calc R . .
H9C H 0.8558 1.2205 0.7270 0.046 Uiso 1 1 calc R . .
C10 C 0.84266(13) 0.94831(17) 0.81912(8) 0.0231(4) Uani 1 1 d . . .
H10 H 0.8693 0.9630 0.8508 0.028 Uiso 1 1 calc R . .
C11 C 0.77200(14) 0.9533(2) 0.82409(10) 0.0320(6) Uani 1 1 d . . .
H11A H 0.7622 1.0134 0.8332 0.048 Uiso 1 1 calc R . .
H11B H 0.7646 0.9114 0.8485 0.048 Uiso 1 1 calc R . .
H11C H 0.7445 0.9381 0.7937 0.048 Uiso 1 1 calc R . .
C12 C 0.86210(15) 0.85486(18) 0.80561(9) 0.0281(5) Uani 1 1 d . . .
H12A H 0.8375 0.8390 0.7743 0.042 Uiso 1 1 calc R . .
H12B H 0.8535 0.8120 0.8292 0.042 Uiso 1 1 calc R . .
H12C H 0.9076 0.8542 0.8048 0.042 Uiso 1 1 calc R . .
C13 C 0.90734(14) 1.08535(19) 0.80133(10) 0.0298(5) Uani 1 1 d . . .
H13 H 0.9100 1.1247 0.7738 0.036 Uiso 1 1 calc R . .
C14 C 0.88894(17) 1.1441(2) 0.84067(13) 0.0407(7) Uani 1 1 d . . .
H14A H 0.8473 1.1713 0.8289 0.061 Uiso 1 1 calc R . .
H14B H 0.9210 1.1906 0.8495 0.061 Uiso 1 1 calc R . .
H14C H 0.8869 1.1077 0.8685 0.061 Uiso 1 1 calc R . .
C15 C 0.97433(16) 1.0403(2) 0.81732(14) 0.0433(8) Uani 1 1 d . . .
H15A H 0.9735 1.0015 0.8445 0.065 Uiso 1 1 calc R . .
H15B H 1.0069 1.0860 0.8264 0.065 Uiso 1 1 calc R . .
H15C H 0.9843 1.0053 0.7910 0.065 Uiso 1 1 calc R . .
C16 C 0.86522(13) 0.79490(16) 0.67050(10) 0.0243(5) Uani 1 1 d . . .
C17 C 0.87376(16) 0.8475(2) 0.63143(14) 0.0388(7) Uani 1 1 d . . .
H17 H 0.8382 0.8643 0.6079 0.047 Uiso 1 1 calc R . .
C18 C 0.93616(19) 0.8749(2) 0.62781(18) 0.0551(11) Uani 1 1 d . . .
H18 H 0.9423 0.9101 0.6017 0.066 Uiso 1 1 calc R . .
C19 C 0.98920(18) 0.8499(3) 0.66299(19) 0.0552(11) Uani 1 1 d . . .
H19 H 1.0308 0.8685 0.6605 0.066 Uiso 1 1 calc R . .
C20 C 0.98035(17) 0.7976(3) 0.70161(17) 0.0496(9) Uani 1 1 d . . .
H20 H 1.0159 0.7815 0.7254 0.060 Uiso 1 1 calc R . .
C21 C 0.91851(15) 0.7688(2) 0.70508(12) 0.0339(6) Uani 1 1 d . . .
H21 H 0.9128 0.7319 0.7307 0.041 Uiso 1 1 calc R . .
C22 C 0.58526(12) 1.03143(14) 0.64301(8) 0.0181(4) Uani 1 1 d . . .
C23 C 0.53841(12) 1.09775(15) 0.64469(9) 0.0215(4) Uani 1 1 d . . .
H23 H 0.5298 1.1165 0.6743 0.026 Uiso 1 1 calc R . .
C24 C 0.50485(14) 1.13557(17) 0.60199(10) 0.0273(5) Uani 1 1 d . . .
H24 H 0.4735 1.1795 0.6031 0.033 Uiso 1 1 calc R . .
C25 C 0.51758(16) 1.1088(2) 0.55818(10) 0.0340(6) Uani 1 1 d . . .
H25 H 0.4942 1.1338 0.5298 0.041 Uiso 1 1 calc R . .
C26 C 0.56554(16) 1.0440(2) 0.55596(9) 0.0351(6) Uani 1 1 d . . .
H26 H 0.5750 1.0272 0.5263 0.042 Uiso 1 1 calc R . .
C27 C 0.59878(14) 1.00500(18) 0.59842(8) 0.0260(5) Uani 1 1 d . . .
H27 H 0.6302 0.9611 0.5972 0.031 Uiso 1 1 calc R . .
C28 C 0.56316(12) 0.91557(14) 0.72001(8) 0.0179(4) Uani 1 1 d . . .
C29 C 0.57859(12) 0.87156(15) 0.76500(8) 0.0204(4) Uani 1 1 d . . .
H29 H 0.6199 0.8778 0.7840 0.025 Uiso 1 1 calc R . .
C30 C 0.53262(14) 0.81895(17) 0.78125(9) 0.0249(5) Uani 1 1 d . . .
H30 H 0.5431 0.7906 0.8112 0.030 Uiso 1 1 calc R . .
C31 C 0.47110(14) 0.80842(16) 0.75296(9) 0.0250(5) Uani 1 1 d . . .
H31 H 0.4401 0.7739 0.7643 0.030 Uiso 1 1 calc R . .
C32 C 0.45562(13) 0.84922(17) 0.70778(9) 0.0241(4) Uani 1 1 d . . .
H32 H 0.4146 0.8410 0.6885 0.029 Uiso 1 1 calc R . .
C33 C 0.50170(12) 0.90254(15) 0.69131(8) 0.0205(4) Uani 1 1 d . . .
H33 H 0.4913 0.9296 0.6610 0.025 Uiso 1 1 calc R . .
C34 C 0.64713(11) 1.07340(15) 0.73950(8) 0.0182(4) Uani 1 1 d . . .
C35 C 0.68872(12) 1.13886(15) 0.72646(9) 0.0223(4) Uani 1 1 d . . .
H35 H 0.7026 1.1340 0.6972 0.027 Uiso 1 1 calc R . .
C36 C 0.70938(14) 1.21109(17) 0.75724(10) 0.0277(5) Uani 1 1 d . . .
H36 H 0.7365 1.2548 0.7481 0.033 Uiso 1 1 calc R . .
C37 C 0.68995(14) 1.21858(19) 0.80120(11) 0.0303(6) Uani 1 1 d . . .
H37 H 0.7051 1.2659 0.8221 0.036 Uiso 1 1 calc R . .
C38 C 0.64756(14) 1.15471(18) 0.81382(9) 0.0277(5) Uani 1 1 d . . .
H38 H 0.6337 1.1602 0.8431 0.033 Uiso 1 1 calc R . .
C39 C 0.62571(13) 1.08268(16) 0.78313(8) 0.0225(4) Uani 1 1 d . . .
H39 H 0.5969 1.0408 0.7917 0.027 Uiso 1 1 calc R . .
C41 C 0.76494(13) 0.68781(15) 0.56745(8) 0.0203(4) Uani 1 1 d . . .
C42 C 0.81788(13) 0.64762(17) 0.55353(9) 0.0242(5) Uani 1 1 d . C .
C43 C 0.79059(13) 0.72580(17) 0.53032(8) 0.0237(5) Uani 1 1 d . C .
C44 C 0.86191(15) 0.5090(2) 0.59460(12) 0.0345(6) Uani 1 1 d . C .
H44 H 0.9049 0.4807 0.5995 0.041 Uiso 1 1 calc R . .
C45 C 0.85345(18) 0.5459(2) 0.64308(12) 0.0425(8) Uani 1 1 d . . .
H45A H 0.8825 0.5959 0.6520 0.064 Uiso 1 1 calc R C .
H45B H 0.8631 0.4994 0.6672 0.064 Uiso 1 1 calc R . .
H45C H 0.8094 0.5659 0.6408 0.064 Uiso 1 1 calc R . .
C46 C 0.81213(18) 0.4357(2) 0.57689(13) 0.0422(7) Uani 1 1 d . . .
H46A H 0.7693 0.4585 0.5768 0.063 Uiso 1 1 calc R C .
H46B H 0.8204 0.3844 0.5980 0.063 Uiso 1 1 calc R . .
H46C H 0.8153 0.4181 0.5446 0.063 Uiso 1 1 calc R . .
C47A C 0.9065(3) 0.5879(4) 0.5213(2) 0.0245(11) Uiso 0.50 1 d P C 1
C47B C 0.9118(4) 0.5661(6) 0.5302(3) 0.0418(18) Uiso 0.50 1 d P C 2
C48A C 0.8790(4) 0.5430(6) 0.4796(3) 0.059(2) Uiso 0.50 1 d P C 1
H48A H 0.8572 0.4899 0.4877 0.088 Uiso 0.50 1 calc PR C 1
H48B H 0.9123 0.5260 0.4623 0.088 Uiso 0.50 1 calc PR C 1
H48C H 0.8481 0.5819 0.4596 0.088 Uiso 0.50 1 calc PR C 1
C48B C 0.9051(3) 0.4996(4) 0.4932(2) 0.0271(10) Uiso 0.50 1 d P C 2
C49A C 0.9646(4) 0.6331(6) 0.5424(3) 0.0465(18) Uiso 0.50 1 d P C 1
H49A H 0.9556 0.6960 0.5461 0.070 Uiso 0.50 1 calc PR C 1
H49B H 0.9958 0.6267 0.5219 0.070 Uiso 0.50 1 calc PR C 1
H49C H 0.9817 0.6072 0.5736 0.070 Uiso 0.50 1 calc PR C 1
C49B C 0.9768(4) 0.6039(6) 0.5515(3) 0.0437(16) Uiso 0.50 1 d P C 2
C50 C 0.73461(14) 0.85487(17) 0.48638(9) 0.0265(5) Uani 1 1 d . D .
H50 H 0.7503 0.9080 0.4714 0.032 Uiso 1 1 calc R . .
C51 C 0.7115(2) 0.8875(2) 0.53093(11) 0.0501(10) Uani 1 1 d . . .
H51A H 0.6864 0.8408 0.5423 0.075 Uiso 1 1 calc R D .
H51B H 0.6850 0.9403 0.5230 0.075 Uiso 1 1 calc R . .
H51C H 0.7483 0.9020 0.5558 0.075 Uiso 1 1 calc R . .
C52 C 0.67904(16) 0.8153(2) 0.44950(13) 0.0389(7) Uani 1 1 d . . .
H52A H 0.6943 0.7999 0.4206 0.058 Uiso 1 1 calc R D .
H52B H 0.6447 0.8590 0.4420 0.058 Uiso 1 1 calc R . .
H52C H 0.6630 0.7620 0.4627 0.058 Uiso 1 1 calc R . .
C53A C 0.8483(4) 0.7985(5) 0.4715(3) 0.0256(14) Uiso 0.50 1 d P D 1
H53A H 0.8778 0.7488 0.4838 0.031 Uiso 0.20(14) 1 calc PR E 1
C53B C 0.8349(4) 0.7882(5) 0.4650(3) 0.0263(14) Uiso 0.50 1 d P D 2
H53B H 0.8759 0.7671 0.4849 0.032 Uiso 0.80(14) 1 calc PR E 2
C54A C 0.8235(4) 0.7796(5) 0.4170(3) 0.0423(14) Uiso 0.50 1 d P D 1
H54A H 0.8046 0.7203 0.4130 0.064 Uiso 0.50 1 calc PR D 1
H54B H 0.8591 0.7830 0.4003 0.064 Uiso 0.50 1 calc PR D 1
H54C H 0.7912 0.8237 0.4039 0.064 Uiso 0.50 1 calc PR D 1
C54B C 0.8205(5) 0.7233(6) 0.4262(3) 0.055(2) Uiso 0.50 1 d P D 2
H54D H 0.8593 0.7099 0.4144 0.083 Uiso 0.50 1 calc PR D 2
H54E H 0.7883 0.7478 0.4004 0.083 Uiso 0.50 1 calc PR D 2
H54F H 0.8041 0.6689 0.4380 0.083 Uiso 0.50 1 calc PR D 2
C55A C 0.8853(5) 0.8791(6) 0.4808(4) 0.058(2) Uiso 0.50 1 d P D 1
H55A H 0.8592 0.9297 0.4675 0.087 Uiso 0.50 1 calc PR D 1
H55B H 0.9229 0.8750 0.4661 0.087 Uiso 0.50 1 calc PR D 1
H55C H 0.8990 0.8870 0.5151 0.087 Uiso 0.50 1 calc PR D 1
C55B C 0.8503(6) 0.8909(7) 0.4496(4) 0.076(3) Uiso 0.50 1 d P D 2
H55D H 0.8109 0.9188 0.4330 0.115 Uiso 0.50 1 calc PR D 2
H55E H 0.8812 0.8893 0.4286 0.115 Uiso 0.50 1 calc PR D 2
H55F H 0.8679 0.9251 0.4781 0.115 Uiso 0.50 1 calc PR D 2
C56 C 0.62747(13) 0.68784(15) 0.71745(8) 0.0205(4) Uani 1 1 d . . .
C57 C 0.67458(13) 0.69149(17) 0.75971(9) 0.0247(5) Uani 1 1 d . . .
H57 H 0.7104 0.7292 0.7616 0.030 Uiso 1 1 calc R . .
C58 C 0.66759(15) 0.6380(2) 0.79920(10) 0.0304(5) Uani 1 1 d . . .
H58 H 0.6986 0.6410 0.8277 0.036 Uiso 1 1 calc R . .
C59 C 0.61488(15) 0.5807(2) 0.79611(10) 0.0328(6) Uani 1 1 d . . .
H59 H 0.6107 0.5447 0.8224 0.039 Uiso 1 1 calc R . .
C60 C 0.56817(15) 0.57704(19) 0.75365(11) 0.0312(6) Uani 1 1 d . . .
H60 H 0.5328 0.5384 0.7515 0.037 Uiso 1 1 calc R . .
C61 C 0.57420(14) 0.63079(17) 0.71454(9) 0.0260(5) Uani 1 1 d . . .
H61 H 0.5426 0.6287 0.6863 0.031 Uiso 1 1 calc R . .
C62 C 0.54211(13) 0.66354(15) 0.56220(8) 0.0204(4) Uani 1 1 d . . .
C63 C 0.53108(14) 0.75630(16) 0.55570(9) 0.0240(5) Uani 1 1 d . . .
H63 H 0.5645 0.7936 0.5500 0.029 Uiso 1 1 calc R . .
C64 C 0.47077(15) 0.79332(18) 0.55763(9) 0.0299(5) Uani 1 1 d . . .
H64 H 0.4640 0.8552 0.5536 0.036 Uiso 1 1 calc R . .
C65 C 0.42101(17) 0.7378(2) 0.56554(12) 0.0366(6) Uani 1 1 d . . .
H65 H 0.3804 0.7621 0.5665 0.044 Uiso 1 1 calc R . .
C66 C 0.43140(16) 0.6465(2) 0.57197(12) 0.0353(6) Uani 1 1 d . . .
H66 H 0.3976 0.6096 0.5773 0.042 Uiso 1 1 calc R . .
C67 C 0.49173(14) 0.60849(17) 0.57068(9) 0.0261(5) Uani 1 1 d . . .
H67 H 0.4983 0.5468 0.5754 0.031 Uiso 1 1 calc R . .
C68 C 0.62462(12) 0.50619(15) 0.58672(8) 0.0205(4) Uani 1 1 d . . .
C69 C 0.64327(15) 0.49495(17) 0.63680(9) 0.0284(5) Uani 1 1 d . . .
H69 H 0.6567 0.5446 0.6565 0.034 Uiso 1 1 calc R . .
C70 C 0.64174(17) 0.40949(18) 0.65725(10) 0.0346(6) Uani 1 1 d . . .
H70 H 0.6530 0.4023 0.6907 0.042 Uiso 1 1 calc R . .
C71 C 0.62333(16) 0.33497(17) 0.62772(11) 0.0327(6) Uani 1 1 d . . .
H71 H 0.6222 0.2779 0.6413 0.039 Uiso 1 1 calc R . .
C72 C 0.60663(15) 0.34587(17) 0.57806(11) 0.0298(5) Uani 1 1 d . . .
H72 H 0.5953 0.2957 0.5583 0.036 Uiso 1 1 calc R . .
C73 C 0.60673(13) 0.43138(15) 0.55742(9) 0.0243(5) Uani 1 1 d . . .
H73 H 0.5948 0.4383 0.5240 0.029 Uiso 1 1 calc R . .
C74 C 0.62367(13) 0.60307(15) 0.49791(8) 0.0208(4) Uani 1 1 d . . .
C75 C 0.67844(13) 0.56472(16) 0.48459(8) 0.0235(5) Uani 1 1 d . . .
H75 H 0.7136 0.5470 0.5083 0.028 Uiso 1 1 calc R . .
C76 C 0.68018(15) 0.55319(18) 0.43583(9) 0.0283(5) Uani 1 1 d . . .
H76 H 0.7167 0.5281 0.4269 0.034 Uiso 1 1 calc R . .
C77 C 0.62742(16) 0.57904(18) 0.40049(9) 0.0314(6) Uani 1 1 d . . .
H77 H 0.6290 0.5720 0.3679 0.038 Uiso 1 1 calc R . .
C78 C 0.57272(15) 0.61515(17) 0.41349(9) 0.0284(5) Uani 1 1 d . . .
H78 H 0.5372 0.6312 0.3897 0.034 Uiso 1 1 calc R . .
C79 C 0.57057(14) 0.62769(16) 0.46242(8) 0.0231(5) Uani 1 1 d . . .
H79 H 0.5338 0.6524 0.4712 0.028 Uiso 1 1 calc R . .
B1 B 0.32235(18) 0.9397(2) 0.58758(11) 0.0301(6) Uani 1 1 d . . .
B2 B 0.01755(19) 0.6936(2) 0.40623(15) 0.0373(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd1 0.02152(8) 0.01254(6) 0.01000(6) -0.00027(5) 0.00048(5) 0.00024(5)
Pd2 0.02393(9) 0.01285(6) 0.01047(6) -0.00042(5) 0.00080(5) -0.00059(5)
Se1 0.02313(11) 0.01510(9) 0.01459(9) -0.00156(7) -0.00131(8) 0.00198(8)
Se2 0.02321(11) 0.01479(9) 0.01072(9) -0.00157(6) 0.00024(7) -0.00083(7)
P1 0.0215(3) 0.0139(2) 0.0102(2) -0.00055(16) 0.00012(19) 0.00075(19)
P2 0.0274(3) 0.0141(2) 0.0104(2) 0.00014(17) 0.0006(2) -0.0029(2)
F1 0.0718(14) 0.0356(9) 0.0224(8) 0.0009(7) -0.0050(8) -0.0072(9)
F2 0.0692(14) 0.0308(9) 0.0325(9) 0.0113(7) 0.0103(9) 0.0033(9)
F3 0.0410(11) 0.0439(11) 0.0543(12) -0.0065(9) 0.0054(9) -0.0018(9)
F4 0.0458(11) 0.0336(9) 0.0402(10) -0.0046(8) 0.0068(8) 0.0042(8)
F5 0.0517(12) 0.0348(10) 0.0621(14) 0.0011(9) 0.0248(11) -0.0041(9)
F6 0.0494(15) 0.095(2) 0.079(2) -0.0289(17) -0.0113(14) 0.0037(14)
F7 0.0707(16) 0.0418(12) 0.0877(19) 0.0150(12) 0.0339(15) 0.0270(11)
F8 0.0730(16) 0.0499(13) 0.0638(15) 0.0198(11) 0.0281(13) -0.0112(11)
N1 0.0361(12) 0.0191(8) 0.0215(9) 0.0035(7) 0.0068(9) -0.0037(8)
N2 0.0242(10) 0.0236(9) 0.0203(9) 0.0005(7) -0.0024(8) -0.0062(8)
N3 0.0328(13) 0.0290(11) 0.0456(15) -0.0060(10) 0.0174(11) 0.0006(10)
N4 0.0329(12) 0.0345(11) 0.0173(9) 0.0055(8) 0.0070(8) -0.0026(9)
C1 0.0249(11) 0.0161(8) 0.0142(8) 0.0010(7) 0.0038(8) 0.0003(8)
C2 0.0254(11) 0.0162(9) 0.0188(9) 0.0005(7) 0.0046(8) 0.0008(8)
C3 0.0235(11) 0.0190(9) 0.0170(9) 0.0008(7) 0.0015(8) 0.0003(8)
C4 0.0466(16) 0.0229(11) 0.0182(10) 0.0036(8) 0.0070(10) -0.0010(10)
C5 0.068(2) 0.0328(14) 0.0258(13) 0.0067(11) 0.0180(14) 0.0090(15)
C6 0.0489(19) 0.0326(14) 0.0304(14) 0.0018(11) 0.0011(13) 0.0065(13)
C7 0.0332(14) 0.0221(11) 0.0315(13) 0.0063(9) 0.0092(11) -0.0053(10)
C8 0.0386(17) 0.0316(14) 0.0466(18) 0.0085(12) 0.0166(14) -0.0020(12)
C9 0.0336(14) 0.0216(11) 0.0356(14) 0.0011(10) 0.0062(11) -0.0036(10)
C10 0.0269(12) 0.0237(10) 0.0161(9) 0.0020(8) -0.0021(8) -0.0004(9)
C11 0.0292(14) 0.0436(15) 0.0226(11) 0.0067(11) 0.0036(10) 0.0009(12)
C12 0.0368(14) 0.0249(11) 0.0201(10) 0.0024(9) -0.0003(10) 0.0021(10)
C13 0.0280(13) 0.0268(12) 0.0302(13) 0.0008(10) -0.0053(10) -0.0069(10)
C14 0.0443(18) 0.0297(14) 0.0417(17) -0.0103(12) -0.0077(14) -0.0043(13)
C15 0.0289(15) 0.0449(18) 0.051(2) 0.0001(15) -0.0036(14) -0.0071(13)
C16 0.0244(12) 0.0182(9) 0.0288(12) -0.0040(8) 0.0015(9) 0.0014(8)
C17 0.0304(15) 0.0298(13) 0.056(2) 0.0130(13) 0.0085(14) 0.0011(11)
C18 0.043(2) 0.0371(17) 0.090(3) 0.0229(19) 0.023(2) -0.0008(15)
C19 0.0324(17) 0.0368(17) 0.099(3) 0.0026(19) 0.020(2) -0.0023(14)
C20 0.0262(16) 0.049(2) 0.070(3) -0.0075(18) 0.0007(16) 0.0045(14)
C21 0.0284(14) 0.0368(14) 0.0330(14) -0.0027(11) -0.0027(11) 0.0029(11)
C22 0.0238(11) 0.0159(8) 0.0126(8) 0.0019(7) -0.0011(7) -0.0020(8)
C23 0.0270(12) 0.0172(9) 0.0184(9) 0.0009(7) -0.0005(8) 0.0002(8)
C24 0.0316(13) 0.0205(10) 0.0254(11) 0.0054(9) -0.0051(10) 0.0023(9)
C25 0.0402(16) 0.0341(14) 0.0225(12) 0.0107(10) -0.0067(11) 0.0025(12)
C26 0.0492(18) 0.0415(15) 0.0125(10) 0.0026(10) 0.0007(10) 0.0047(13)
C27 0.0341(14) 0.0295(12) 0.0135(9) 0.0004(8) 0.0021(9) 0.0037(10)
C28 0.0245(11) 0.0157(8) 0.0131(8) -0.0021(7) 0.0031(8) 0.0001(7)
C29 0.0247(11) 0.0208(9) 0.0146(9) -0.0010(7) 0.0010(8) -0.0011(8)
C30 0.0364(14) 0.0216(10) 0.0177(10) 0.0010(8) 0.0078(9) -0.0002(9)
C31 0.0310(13) 0.0202(10) 0.0255(11) 0.0004(8) 0.0095(10) -0.0028(9)
C32 0.0235(12) 0.0219(10) 0.0261(11) 0.0002(8) 0.0033(9) -0.0023(9)
C33 0.0266(11) 0.0159(8) 0.0181(9) 0.0000(7) 0.0022(8) 0.0001(8)
C34 0.0217(10) 0.0176(9) 0.0133(8) -0.0029(7) -0.0014(7) 0.0020(7)
C35 0.0250(12) 0.0175(9) 0.0233(10) -0.0041(8) 0.0024(9) 0.0014(8)
C36 0.0273(13) 0.0202(10) 0.0336(13) -0.0098(9) 0.0009(10) -0.0016(9)
C37 0.0297(14) 0.0263(11) 0.0313(13) -0.0136(10) -0.0030(11) 0.0049(10)
C38 0.0349(14) 0.0280(12) 0.0181(10) -0.0075(9) -0.0001(9) 0.0050(10)
C39 0.0296(12) 0.0219(10) 0.0144(9) -0.0031(7) 0.0008(8) 0.0039(9)
C41 0.0298(12) 0.0165(9) 0.0146(9) -0.0022(7) 0.0041(8) -0.0021(8)
C42 0.0279(12) 0.0208(10) 0.0245(11) -0.0048(8) 0.0067(9) -0.0065(9)
C43 0.0308(13) 0.0246(10) 0.0153(9) -0.0036(8) 0.0037(9) -0.0050(9)
C44 0.0271(13) 0.0272(12) 0.0478(17) -0.0040(11) 0.0042(12) 0.0090(10)
C45 0.053(2) 0.0343(15) 0.0347(15) 0.0010(12) -0.0049(14) 0.0164(14)
C46 0.0475(19) 0.0383(16) 0.0411(17) 0.0031(13) 0.0091(14) -0.0032(14)
C50 0.0379(14) 0.0232(10) 0.0191(10) 0.0005(8) 0.0072(10) -0.0047(10)
C51 0.101(3) 0.0274(13) 0.0231(13) 0.0051(10) 0.0164(16) 0.0244(17)
C52 0.0304(15) 0.0325(14) 0.0511(19) -0.0093(13) 0.0014(13) -0.0026(12)
C56 0.0297(12) 0.0180(9) 0.0138(9) 0.0004(7) 0.0040(8) 0.0002(8)
C57 0.0280(12) 0.0269(11) 0.0180(10) 0.0012(8) 0.0016(9) -0.0019(9)
C58 0.0356(15) 0.0344(13) 0.0199(11) 0.0083(10) 0.0023(10) 0.0010(11)
C59 0.0381(15) 0.0335(13) 0.0274(12) 0.0126(10) 0.0078(11) -0.0008(11)
C60 0.0331(14) 0.0301(13) 0.0316(13) 0.0064(10) 0.0092(11) -0.0064(11)
C61 0.0311(13) 0.0251(11) 0.0212(10) 0.0012(8) 0.0037(9) -0.0046(9)
C62 0.0316(12) 0.0174(9) 0.0107(8) -0.0013(7) 0.0008(8) -0.0002(8)
C63 0.0346(13) 0.0189(9) 0.0164(9) 0.0020(7) -0.0002(9) -0.0009(9)
C64 0.0434(16) 0.0248(11) 0.0207(11) 0.0023(9) 0.0044(11) 0.0073(11)
C65 0.0403(17) 0.0367(15) 0.0353(15) -0.0005(12) 0.0140(13) 0.0097(13)
C66 0.0386(16) 0.0328(14) 0.0390(15) -0.0034(12) 0.0188(13) -0.0019(12)
C67 0.0344(14) 0.0214(10) 0.0237(11) -0.0026(8) 0.0089(10) -0.0018(9)
C68 0.0280(12) 0.0171(9) 0.0165(9) 0.0015(7) 0.0045(8) -0.0006(8)
C69 0.0510(17) 0.0185(10) 0.0153(9) 0.0009(8) 0.0052(10) 0.0014(10)
C70 0.059(2) 0.0218(11) 0.0241(12) 0.0073(9) 0.0105(12) 0.0043(12)
C71 0.0473(17) 0.0147(10) 0.0377(15) 0.0064(9) 0.0125(13) 0.0044(10)
C72 0.0391(15) 0.0149(9) 0.0350(14) -0.0025(9) 0.0065(11) -0.0021(9)
C73 0.0344(13) 0.0160(9) 0.0213(10) -0.0010(8) 0.0024(9) -0.0030(9)
C74 0.0337(13) 0.0164(9) 0.0115(8) -0.0015(7) 0.0024(8) -0.0065(8)
C75 0.0345(13) 0.0207(10) 0.0145(9) -0.0029(7) 0.0034(9) -0.0049(9)
C76 0.0435(16) 0.0233(11) 0.0191(10) -0.0044(8) 0.0085(10) -0.0051(10)
C77 0.0533(18) 0.0268(12) 0.0145(9) -0.0044(8) 0.0080(11) -0.0081(11)
C78 0.0438(16) 0.0263(11) 0.0120(9) -0.0002(8) -0.0018(9) -0.0076(10)
C79 0.0331(13) 0.0209(10) 0.0137(9) -0.0003(7) 0.0005(9) -0.0062(9)
B1 0.0432(18) 0.0238(12) 0.0199(12) 0.0006(10) -0.0018(12) -0.0023(12)
B2 0.0358(18) 0.0281(15) 0.048(2) 0.0066(14) 0.0087(15) 0.0052(13)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Se1 2.4449(3) . ?
Pd1 Se2 2.4647(3) . ?
Pd1 P1 2.2950(6) . ?
Pd1 C1 1.996(2) . ?
Pd2 Se1 2.4525(3) . ?
Pd2 Se2 2.4796(3) . ?
Pd2 P2 2.2837(6) . ?
Pd2 C41 1.980(2) . ?
Se1 C16 1.919(3) . ?
Se2 C56 1.921(2) . ?
Cl1A C99A 1.444(16) . ?
Cl1B C99B 1.846(15) . ?
Cl2A C99A 1.756(15) . ?
Cl2B C99B 1.729(14) . ?
P1 C22 1.812(2) . ?
P1 C28 1.817(2) . ?
P1 C34 1.823(2) . ?
P2 C62 1.814(3) . ?
P2 C68 1.823(2) . ?
P2 C74 1.829(2) . ?
F1 B1 1.391(3) . ?
F2 B1 1.384(3) . ?
F3 B1 1.392(4) . ?
F4 B1 1.380(4) . ?
F5 B2 1.391(5) . ?
F6 B2 1.368(5) . ?
F7 B2 1.360(4) . ?
F8 B2 1.394(4) . ?
N1 C2 1.324(3) . ?
N1 C4 1.480(4) . ?
N1 C7 1.484(3) . ?
N2 C3 1.324(3) . ?
N2 C10 1.485(3) . ?
N2 C13 1.474(3) . ?
N3 C42 1.318(4) . ?
N3 C44 1.485(4) . ?
N3 C47A 1.547(7) . ?
N3 C47B 1.463(9) . ?
N4 C43 1.325(3) . ?
N4 C50 1.480(4) . ?
N4 C53A 1.562(7) . ?
N4 C53B 1.453(7) . ?
C1 C2 1.387(3) . ?
C1 C3 1.383(3) . ?
C2 C3 1.394(3) . ?
C4 C5 1.522(4) . ?
C4 C6 1.528(4) . ?
C7 C8 1.529(4) . ?
C7 C9 1.510(4) . ?
C10 C11 1.518(4) . ?
C10 C12 1.512(4) . ?
C13 C14 1.517(4) . ?
C13 C15 1.541(4) . ?
C16 C17 1.388(4) . ?
C16 C21 1.385(4) . ?
C17 C18 1.393(5) . ?
C18 C19 1.387(6) . ?
C19 C20 1.377(6) . ?
C20 C21 1.387(5) . ?
C22 C23 1.396(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.371(4) . ?
C25 C26 1.401(4) . ?
C26 C27 1.386(4) . ?
C28 C29 1.405(3) . ?
C28 C33 1.394(3) . ?
C29 C30 1.385(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.388(4) . ?
C32 C33 1.396(3) . ?
C34 C35 1.400(3) . ?
C34 C39 1.396(3) . ?
C35 C36 1.391(3) . ?
C36 C37 1.382(4) . ?
C37 C38 1.391(4) . ?
C38 C39 1.392(3) . ?
C41 C42 1.383(4) . ?
C41 C43 1.386(3) . ?
C42 C43 1.395(4) . ?
C44 C45 1.513(5) . ?
C44 C46 1.521(5) . ?
C47A C48A 1.373(11) . ?
C47A C49A 1.414(10) . ?
C47B C48B 1.420(10) . ?
C47B C49B 1.488(12) . ?
C50 C51 1.511(4) . ?
C50 C52 1.518(4) . ?
C53A C54A 1.546(10) . ?
C53A C55A 1.420(11) . ?
C53B C54B 1.441(11) . ?
C53B C55B 1.631(13) . ?
C56 C57 1.391(3) . ?
C56 C61 1.390(4) . ?
C57 C58 1.396(4) . ?
C58 C59 1.383(4) . ?
C59 C60 1.391(4) . ?
C60 C61 1.384(4) . ?
C62 C63 1.398(3) . ?
C62 C67 1.392(4) . ?
C63 C64 1.390(4) . ?
C64 C65 1.381(5) . ?
C65 C66 1.374(4) . ?
C66 C67 1.392(4) . ?
C68 C69 1.398(3) . ?
C68 C73 1.388(3) . ?
C69 C70 1.393(4) . ?
C70 C71 1.390(4) . ?
C71 C72 1.383(4) . ?
C72 C73 1.393(3) . ?
C74 C75 1.397(4) . ?
C74 C79 1.391(3) . ?
C75 C76 1.392(3) . ?
C76 C77 1.389(4) . ?
C77 C78 1.379(4) . ?
C78 C79 1.400(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Pd1 Se2 80.699(13) . . ?
P1 Pd1 Se1 168.745(17) . . ?
P1 Pd1 Se2 89.766(19) . . ?
C1 Pd1 Se1 94.96(7) . . ?
C1 Pd1 Se2 174.16(6) . . ?
C1 Pd1 P1 94.94(7) . . ?
Se1 Pd2 Se2 80.253(12) . . ?
P2 Pd2 Se1 162.857(17) . . ?
P2 Pd2 Se2 94.00(2) . . ?
C41 Pd2 Se1 95.69(7) . . ?
C41 Pd2 Se2 165.38(6) . . ?
C41 Pd2 P2 93.64(7) . . ?
Pd1 Se1 Pd2 88.286(11) . . ?
C16 Se1 Pd1 113.21(7) . . ?
C16 Se1 Pd2 118.33(8) . . ?
Pd1 Se2 Pd2 87.236(12) . . ?
C56 Se2 Pd1 105.99(7) . . ?
C56 Se2 Pd2 111.60(7) . . ?
C22 P1 Pd1 113.56(8) . . ?
C22 P1 C28 104.69(11) . . ?
C22 P1 C34 102.78(10) . . ?
C28 P1 Pd1 110.10(7) . . ?
C28 P1 C34 106.28(10) . . ?
C34 P1 Pd1 118.29(8) . . ?
C62 P2 Pd2 112.31(7) . . ?
C62 P2 C68 105.89(11) . . ?
C62 P2 C74 103.84(11) . . ?
C68 P2 Pd2 107.90(8) . . ?
C68 P2 C74 104.10(10) . . ?
C74 P2 Pd2 121.56(8) . . ?
C2 N1 C4 118.4(2) . . ?
C2 N1 C7 122.9(2) . . ?
C4 N1 C7 118.7(2) . . ?
C3 N2 C10 119.8(2) . . ?
C3 N2 C13 121.5(2) . . ?
C13 N2 C10 118.6(2) . . ?
C42 N3 C44 121.4(2) . . ?
C42 N3 C47A 113.1(3) . . ?
C42 N3 C47B 128.5(4) . . ?
C44 N3 C47A 125.5(3) . . ?
C47B N3 C44 110.1(4) . . ?
C47B N3 C47A 15.4(4) . . ?
C43 N4 C50 121.5(2) . . ?
C43 N4 C53A 118.3(3) . . ?
C43 N4 C53B 119.7(3) . . ?
C50 N4 C53A 120.2(3) . . ?
C53B N4 C50 117.1(3) . . ?
C53B N4 C53A 12.3(4) . . ?
C2 C1 Pd1 150.94(18) . . ?
C3 C1 Pd1 148.63(17) . . ?
C3 C1 C2 60.43(16) . . ?
Cl2B C99B Cl1B 105.9(7) . . ?
Cl1A C99A Cl2A 123.6(10) . . ?
N1 C2 C1 146.8(2) . . ?
N1 C2 C3 153.4(2) . . ?
C1 C2 C3 59.64(16) . . ?
N2 C3 C1 147.6(2) . . ?
N2 C3 C2 152.4(2) . . ?
C1 C3 C2 59.93(16) . . ?
N1 C4 C5 111.9(3) . . ?
N1 C4 C6 112.1(2) . . ?
C5 C4 C6 110.5(2) . . ?
N1 C7 C8 110.6(2) . . ?
N1 C7 C9 111.6(2) . . ?
C9 C7 C8 114.4(3) . . ?
N2 C10 C11 110.7(2) . . ?
N2 C10 C12 111.3(2) . . ?
C12 C10 C11 112.6(2) . . ?
N2 C13 C14 111.2(3) . . ?
N2 C13 C15 110.8(2) . . ?
C14 C13 C15 112.5(3) . . ?
C17 C16 Se1 123.4(2) . . ?
C21 C16 Se1 116.5(2) . . ?
C21 C16 C17 120.1(3) . . ?
C16 C17 C18 119.4(3) . . ?
C19 C18 C17 120.2(4) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 120.1(4) . . ?
C16 C21 C20 120.1(3) . . ?
C23 C22 P1 119.87(17) . . ?
C23 C22 C27 119.7(2) . . ?
C27 C22 P1 120.39(18) . . ?
C24 C23 C22 119.7(2) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C26 120.5(2) . . ?
C27 C26 C25 119.4(3) . . ?
C26 C27 C22 120.2(3) . . ?
C29 C28 P1 118.88(18) . . ?
C33 C28 P1 122.01(17) . . ?
C33 C28 C29 118.8(2) . . ?
C30 C29 C28 120.4(2) . . ?
C29 C30 C31 120.2(2) . . ?
C30 C31 C32 120.1(2) . . ?
C31 C32 C33 119.9(2) . . ?
C28 C33 C32 120.5(2) . . ?
C35 C34 P1 116.94(17) . . ?
C39 C34 P1 123.84(18) . . ?
C39 C34 C35 119.2(2) . . ?
C36 C35 C34 120.2(2) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C38 119.4(2) . . ?
C37 C38 C39 120.7(2) . . ?
C38 C39 C34 119.9(2) . . ?
C42 C41 Pd2 153.16(19) . . ?
C42 C41 C43 60.53(18) . . ?
C43 C41 Pd2 145.77(19) . . ?
N3 C42 C41 149.7(3) . . ?
N3 C42 C43 150.4(3) . . ?
C41 C42 C43 59.84(18) . . ?
N4 C43 C41 149.2(3) . . ?
N4 C43 C42 151.1(3) . . ?
C41 C43 C42 59.63(18) . . ?
N3 C44 C45 112.0(2) . . ?
N3 C44 C46 112.0(3) . . ?
C45 C44 C46 111.0(3) . . ?
C48A C47A N3 109.4(6) . . ?
C48A C47A C49A 140.5(7) . . ?
C49A C47A N3 110.0(5) . . ?
N3 C47B C49B 115.7(6) . . ?
C48B C47B N3 121.8(6) . . ?
C48B C47B C49B 120.4(7) . . ?
N4 C50 C51 112.5(2) . . ?
N4 C50 C52 111.7(2) . . ?
C51 C50 C52 111.3(3) . . ?
C54A C53A N4 108.7(6) . . ?
C55A C53A N4 115.0(6) . . ?
C55A C53A C54A 113.6(7) . . ?
N4 C53B C55B 109.2(6) . . ?
C54B C53B N4 116.1(6) . . ?
C54B C53B C55B 116.3(7) . . ?
C57 C56 Se2 124.51(19) . . ?
C61 C56 Se2 115.29(18) . . ?
C61 C56 C57 120.1(2) . . ?
C56 C57 C58 119.4(2) . . ?
C59 C58 C57 120.4(3) . . ?
C58 C59 C60 119.9(2) . . ?
C61 C60 C59 120.2(3) . . ?
C60 C61 C56 120.0(2) . . ?
C63 C62 P2 118.5(2) . . ?
C67 C62 P2 122.39(18) . . ?
C67 C62 C63 119.0(2) . . ?
C64 C63 C62 120.7(3) . . ?
C65 C64 C63 119.6(3) . . ?
C66 C65 C64 120.1(3) . . ?
C65 C66 C67 121.0(3) . . ?
C62 C67 C66 119.5(2) . . ?
C69 C68 P2 118.33(18) . . ?
C73 C68 P2 122.03(18) . . ?
C73 C68 C69 119.6(2) . . ?
C70 C69 C68 120.1(2) . . ?
C71 C70 C69 120.0(3) . . ?
C72 C71 C70 119.9(2) . . ?
C71 C72 C73 120.5(2) . . ?
C68 C73 C72 119.9(2) . . ?
C75 C74 P2 119.23(18) . . ?
C79 C74 P2 120.9(2) . . ?
C79 C74 C75 119.9(2) . . ?
C76 C75 C74 119.8(2) . . ?
C77 C76 C75 120.1(3) . . ?
C78 C77 C76 120.3(2) . . ?
C77 C78 C79 120.1(3) . . ?
C74 C79 C78 119.8(3) . . ?
F1 B1 F3 108.9(3) . . ?
F2 B1 F1 109.4(2) . . ?
F2 B1 F3 108.8(3) . . ?
F4 B1 F1 109.9(3) . . ?
F4 B1 F2 110.5(3) . . ?
F4 B1 F3 109.3(2) . . ?
F5 B2 F8 106.7(3) . . ?
F6 B2 F5 107.9(3) . . ?
F6 B2 F8 111.7(3) . . ?
F7 B2 F5 110.2(3) . . ?
F7 B2 F6 110.8(3) . . ?
F7 B2 F8 109.6(3) . . ?

_iucr_refine_instructions_details 
;
TITL 7765sadabs in P21/c #14
CELL 0.71073 20.978 14.8026 28.1651 90 101.328 90
ZERR 4 0.0025 0.0018 0.0033 0 0.002 0
LATT 1
SYMM -X,0.5+Y,0.5-Z

SFAC C H B Cl F N P Pd Se
UNIT 314 368 8 4 32 16 8 8 8

L.S. 10 0 0 511
PLAN 20
SIZE 0.07 0.263 0.344
TEMP 100
REM reset to P21/c #14
BOND
fmap 2
acta 55
REM <HKL>Y:/7765/7765squeeze.hkl</HKL>

WGHT 0.084900 2.650700
FVAR 0.48031 0.20356
PD1 8 0.708265 0.881752 0.687695 11.00000 0.02152 0.01254 =
0.01000 -0.00027 0.00048 0.00024
PD2 8 0.701986 0.702413 0.610879 11.00000 0.02393 0.01285 =
0.01047 -0.00042 0.00080 -0.00059
SE1 9 0.781690 0.756285 0.680785 11.00000 0.02313 0.01510 =
0.01459 -0.00156 -0.00131 0.00198
SE2 9 0.627276 0.762115 0.661504 11.00000 0.02321 0.01479 =
0.01072 -0.00157 0.00024 -0.00083
PART 1
CL1A 4 0.872756 0.567843 0.828435 10.25000 0.06125
PART 0
PART 2
CL1B 4 0.847804 0.594184 0.806020 10.25000 0.05709
PART 0
PART 1
CL2A 4 0.831675 0.396769 0.789719 10.25000 0.02917
PART 0
PART 2
CL2B 4 0.823628 0.412520 0.773540 10.25000 0.03083

PART 0
P1 7 0.626473 0.977916 0.698467 11.00000 0.02154 0.01395 =
0.01018 -0.00055 0.00012 0.00075
P2 7 0.623010 0.620284 0.562114 11.00000 0.02737 0.01411 =
0.01036 0.00014 0.00056 -0.00292

F1 5 0.298465 0.924026 0.538620 11.00000 0.07185 0.03560 =
0.02240 0.00093 -0.00499 -0.00715
F2 5 0.320088 0.860331 0.613162 11.00000 0.06920 0.03079 =
0.03249 0.01131 0.01032 0.00335
F3 5 0.386764 0.967905 0.593625 11.00000 0.04101 0.04392 =
0.05430 -0.00647 0.00540 -0.00184
F4 5 0.286147 1.006088 0.604230 11.00000 0.04576 0.03363 =
0.04023 -0.00458 0.00682 0.00416
F5 5 0.036474 0.668127 0.363495 11.00000 0.05171 0.03484 =
0.06214 0.00106 0.02475 -0.00407
F6 5 0.072583 0.710269 0.440073 11.00000 0.04937 0.09533 =
0.07895 -0.02888 -0.01132 0.00371
F7 5 -0.020837 0.768312 0.398683 11.00000 0.07068 0.04176 =
0.08766 0.01505 0.03391 0.02705
F8 5 -0.017771 0.621526 0.419752 11.00000 0.07305 0.04990 =
0.06379 0.01975 0.02806 -0.01120
N1 6 0.825502 1.098606 0.655593 11.00000 0.03611 0.01907 =
0.02146 0.00351 0.00682 -0.00373
N2 6 0.856820 1.017216 0.784269 11.00000 0.02421 0.02361 =
0.02032 0.00046 -0.00243 -0.00618
N3 6 0.860856 0.581701 0.558077 11.00000 0.03281 0.02898 =
0.04556 -0.00603 0.01735 0.00056
N4 6 0.789822 0.791188 0.498094 11.00000 0.03290 0.03447 =
0.01726 0.00547 0.00703 -0.00256
C1 1 0.778772 0.973764 0.703912 11.00000 0.02493 0.01606 =
0.01424 0.00096 0.00385 0.00033
PART 2
C99B 1 0.804994 0.488632 0.815323 10.25000 0.03662
PART 0
PART 1
C99A 1 0.828107 0.492921 0.825618 10.25000 0.03725

PART 0
C2 1 0.815471 1.043886 0.690581 11.00000 0.02544 0.01621 =
0.01884 0.00050 0.00456 0.00077
C3 1 0.826541 1.013649 0.738381 11.00000 0.02355 0.01904 =
0.01704 0.00082 0.00148 0.00025
C4 1 0.785794 1.085936 0.606490 11.00000 0.04661 0.02294 =
0.01823 0.00360 0.00698 -0.00103
AFIX 13
H4 2 0.759393 1.031561 0.607341 11.00000 -1.20000
AFIX 0
C5 1 0.827715 1.070245 0.568886 11.00000 0.06843 0.03275 =
0.02575 0.00667 0.01804 0.00898
AFIX 137
H5A 2 0.850480 1.124875 0.564407 11.00000 -1.50000
H5B 2 0.800578 1.052867 0.538732 11.00000 -1.50000
H5C 2 0.858538 1.023091 0.579792 11.00000 -1.50000
AFIX 0
C6 1 0.739079 1.164636 0.591406 11.00000 0.04886 0.03261 =
0.03044 0.00183 0.00114 0.00648
AFIX 137
H6A 2 0.710475 1.170361 0.613985 11.00000 -1.50000
H6B 2 0.713964 1.153528 0.559602 11.00000 -1.50000
H6C 2 0.763447 1.219469 0.591152 11.00000 -1.50000
AFIX 0
C7 1 0.874888 1.171701 0.663448 11.00000 0.03315 0.02213 =
0.03145 0.00631 0.00922 -0.00525
AFIX 13
H7 2 0.874216 1.199442 0.631761 11.00000 -1.20000
AFIX 0
C8 1 0.943059 1.132525 0.680189 11.00000 0.03861 0.03162 =
0.04664 0.00854 0.01661 -0.00200
AFIX 137
H8A 2 0.945331 1.101911 0.710523 11.00000 -1.50000
H8B 2 0.974432 1.180525 0.684133 11.00000 -1.50000
H8C 2 0.952207 1.090549 0.656419 11.00000 -1.50000
AFIX 0
C9 1 0.857149 1.245192 0.695712 11.00000 0.03360 0.02155 =
0.03563 0.00108 0.00621 -0.00362
AFIX 137
H9A 2 0.815245 1.269377 0.681600 11.00000 -1.50000
H9B 2 0.889079 1.292421 0.699022 11.00000 -1.50000
H9C 2 0.855844 1.220497 0.727023 11.00000 -1.50000
AFIX 0
C10 1 0.842663 0.948310 0.819120 11.00000 0.02685 0.02372 =
0.01613 0.00203 -0.00209 -0.00043
AFIX 13
H10 2 0.869307 0.962950 0.850818 11.00000 -1.20000
AFIX 0
C11 1 0.771996 0.953283 0.824090 11.00000 0.02922 0.04362 =
0.02261 0.00666 0.00359 0.00087
AFIX 137
H11A 2 0.762234 1.013429 0.833232 11.00000 -1.50000
H11B 2 0.764570 0.911441 0.848475 11.00000 -1.50000
H11C 2 0.744491 0.938123 0.793707 11.00000 -1.50000
AFIX 0
C12 1 0.862096 0.854862 0.805614 11.00000 0.03680 0.02491 =
0.02010 0.00241 -0.00027 0.00215
AFIX 137
H12A 2 0.837540 0.838956 0.774268 11.00000 -1.50000
H12B 2 0.853450 0.812050 0.829161 11.00000 -1.50000
H12C 2 0.907640 0.854238 0.804837 11.00000 -1.50000
AFIX 0
C13 1 0.907344 1.085347 0.801334 11.00000 0.02796 0.02682 =
0.03024 0.00075 -0.00529 -0.00692
AFIX 13
H13 2 0.910001 1.124738 0.773825 11.00000 -1.20000
AFIX 0
C14 1 0.888942 1.144127 0.840671 11.00000 0.04430 0.02968 =
0.04167 -0.01025 -0.00768 -0.00426
AFIX 137
H14A 2 0.847295 1.171334 0.828903 11.00000 -1.50000
H14B 2 0.921033 1.190560 0.849484 11.00000 -1.50000
H14C 2 0.886853 1.107682 0.868518 11.00000 -1.50000
AFIX 0
C15 1 0.974334 1.040298 0.817320 11.00000 0.02892 0.04493 =
0.05136 0.00010 -0.00359 -0.00709
AFIX 137
H15A 2 0.973492 1.001508 0.844506 11.00000 -1.50000
H15B 2 1.006909 1.086018 0.826379 11.00000 -1.50000
H15C 2 0.984343 1.005298 0.791036 11.00000 -1.50000
AFIX 0
C16 1 0.865221 0.794901 0.670500 11.00000 0.02439 0.01818 =
0.02878 -0.00396 0.00148 0.00135
C17 1 0.873762 0.847486 0.631431 11.00000 0.03042 0.02977 =
0.05626 0.01300 0.00848 0.00115
AFIX 43
H17 2 0.838155 0.864259 0.607881 11.00000 -1.20000
AFIX 0
C18 1 0.936158 0.874920 0.627812 11.00000 0.04262 0.03707 =
0.08977 0.02291 0.02292 -0.00079
AFIX 43
H18 2 0.942262 0.910112 0.601717 11.00000 -1.20000
AFIX 0
C19 1 0.989200 0.849928 0.662990 11.00000 0.03239 0.03683 =
0.09915 0.00257 0.01950 -0.00226
AFIX 43
H19 2 1.030764 0.868517 0.660500 11.00000 -1.20000
AFIX 0
C20 1 0.980354 0.797591 0.701615 11.00000 0.02621 0.04947 =
0.06957 -0.00752 0.00074 0.00453
AFIX 43
H20 2 1.015892 0.781533 0.725400 11.00000 -1.20000
AFIX 0
C21 1 0.918508 0.768808 0.705078 11.00000 0.02838 0.03683 =
0.03299 -0.00268 -0.00268 0.00295
AFIX 43
H21 2 0.912801 0.731936 0.730652 11.00000 -1.20000
AFIX 0
C22 1 0.585257 1.031425 0.643014 11.00000 0.02385 0.01592 =
0.01264 0.00193 -0.00107 -0.00197
C23 1 0.538407 1.097745 0.644690 11.00000 0.02698 0.01722 =
0.01835 0.00094 -0.00045 0.00022
AFIX 43
H23 2 0.529751 1.116453 0.674305 11.00000 -1.20000
AFIX 0
C24 1 0.504854 1.135573 0.601991 11.00000 0.03159 0.02051 =
0.02538 0.00543 -0.00506 0.00227
AFIX 43
H24 2 0.473459 1.179475 0.603072 11.00000 -1.20000
AFIX 0
C25 1 0.517584 1.108782 0.558183 11.00000 0.04023 0.03409 =
0.02249 0.01074 -0.00673 0.00253
AFIX 43
H25 2 0.494207 1.133829 0.529752 11.00000 -1.20000
AFIX 0
C26 1 0.565541 1.043964 0.555956 11.00000 0.04921 0.04150 =
0.01249 0.00258 0.00069 0.00471
AFIX 43
H26 2 0.574998 1.027224 0.526272 11.00000 -1.20000
AFIX 0
C27 1 0.598778 1.004998 0.598417 11.00000 0.03410 0.02947 =
0.01347 0.00039 0.00213 0.00374
AFIX 43
H27 2 0.630164 0.961141 0.597209 11.00000 -1.20000
AFIX 0
C28 1 0.563165 0.915567 0.720014 11.00000 0.02452 0.01574 =
0.01312 -0.00209 0.00314 0.00007
C29 1 0.578586 0.871560 0.764996 11.00000 0.02466 0.02084 =
0.01461 -0.00097 0.00103 -0.00105
AFIX 43
H29 2 0.619934 0.877784 0.783997 11.00000 -1.20000
AFIX 0
C30 1 0.532622 0.818950 0.781247 11.00000 0.03644 0.02160 =
0.01773 0.00100 0.00775 -0.00018
AFIX 43
H30 2 0.543081 0.790609 0.811239 11.00000 -1.20000
AFIX 0
C31 1 0.471104 0.808415 0.752956 11.00000 0.03098 0.02016 =
0.02549 0.00044 0.00955 -0.00280
AFIX 43
H31 2 0.440139 0.773947 0.764259 11.00000 -1.20000
AFIX 0
C32 1 0.455620 0.849216 0.707779 11.00000 0.02349 0.02192 =
0.02615 0.00024 0.00330 -0.00229
AFIX 43
H32 2 0.414632 0.841042 0.688522 11.00000 -1.20000
AFIX 0
C33 1 0.501700 0.902542 0.691311 11.00000 0.02660 0.01586 =
0.01806 -0.00005 0.00223 0.00011
AFIX 43
H33 2 0.491321 0.929580 0.660967 11.00000 -1.20000
AFIX 0
C34 1 0.647126 1.073397 0.739496 11.00000 0.02169 0.01757 =
0.01332 -0.00292 -0.00142 0.00202
C35 1 0.688720 1.138858 0.726461 11.00000 0.02499 0.01753 =
0.02332 -0.00408 0.00239 0.00136
AFIX 43
H35 2 0.702568 1.134026 0.697157 11.00000 -1.20000
AFIX 0
C36 1 0.709376 1.211092 0.757237 11.00000 0.02731 0.02021 =
0.03360 -0.00983 0.00090 -0.00160
AFIX 43
H36 2 0.736517 1.254760 0.748144 11.00000 -1.20000
AFIX 0
C37 1 0.689946 1.218577 0.801196 11.00000 0.02973 0.02629 =
0.03130 -0.01364 -0.00303 0.00490
AFIX 43
H37 2 0.705061 1.265863 0.822138 11.00000 -1.20000
AFIX 0
C38 1 0.647565 1.154710 0.813824 11.00000 0.03494 0.02796 =
0.01811 -0.00754 -0.00011 0.00502
AFIX 43
H38 2 0.633675 1.160181 0.843083 11.00000 -1.20000
AFIX 0
C39 1 0.625713 1.082676 0.783128 11.00000 0.02961 0.02187 =
0.01445 -0.00308 0.00078 0.00390
AFIX 43
H39 2 0.596893 1.040814 0.791689 11.00000 -1.20000
AFIX 0
C41 1 0.764938 0.687812 0.567446 11.00000 0.02982 0.01645 =
0.01460 -0.00224 0.00407 -0.00206
C42 1 0.817882 0.647620 0.553525 11.00000 0.02785 0.02082 =
0.02446 -0.00475 0.00667 -0.00648
C43 1 0.790592 0.725802 0.530319 11.00000 0.03085 0.02458 =
0.01527 -0.00360 0.00370 -0.00499
C44 1 0.861911 0.509041 0.594597 11.00000 0.02713 0.02716 =
0.04785 -0.00401 0.00422 0.00897
AFIX 13
H44 2 0.904936 0.480729 0.599498 11.00000 -1.20000
AFIX 0
C45 1 0.853454 0.545943 0.643079 11.00000 0.05305 0.03433 =
0.03469 0.00097 -0.00488 0.01636
AFIX 137
H45A 2 0.882502 0.595921 0.651995 11.00000 -1.50000
H45B 2 0.863076 0.499424 0.667173 11.00000 -1.50000
H45C 2 0.809419 0.565894 0.640829 11.00000 -1.50000
AFIX 0
C46 1 0.812128 0.435736 0.576893 11.00000 0.04745 0.03828 =
0.04110 0.00308 0.00915 -0.00322
AFIX 137
H46A 2 0.769254 0.458464 0.576839 11.00000 -1.50000
H46B 2 0.820379 0.384373 0.598019 11.00000 -1.50000
H46C 2 0.815322 0.418090 0.544645 11.00000 -1.50000
AFIX 0
PART 1
C47A 1 0.906544 0.587910 0.521266 10.50000 0.02447
PART 0
PART 2
C47B 1 0.911778 0.566097 0.530184 10.50000 0.04180
PART 0
PART 1
C48A 1 0.878959 0.543041 0.479609 10.50000 0.05853
AFIX 137
H48A 2 0.857186 0.489866 0.487731 10.50000 -1.50000
H48B 2 0.912261 0.526030 0.462337 10.50000 -1.50000
H48C 2 0.848147 0.581863 0.459637 10.50000 -1.50000
AFIX 0
PART 0
PART 2
C48B 1 0.905130 0.499625 0.493173 10.50000 0.02708
PART 0
PART 1
C49A 1 0.964574 0.633066 0.542419 10.50000 0.04653
AFIX 137
H49A 2 0.955585 0.695979 0.546143 10.50000 -1.50000
H49B 2 0.995837 0.626679 0.521909 10.50000 -1.50000
H49C 2 0.981703 0.607202 0.573570 10.50000 -1.50000
AFIX 0
PART 0
PART 2
C49B 1 0.976826 0.603935 0.551453 10.50000 0.04371
PART 0
C50 1 0.734608 0.854871 0.486376 11.00000 0.03794 0.02322 =
0.01911 0.00053 0.00721 -0.00468
AFIX 13
H50 2 0.750323 0.907981 0.471359 11.00000 -1.20000
AFIX 0
C51 1 0.711475 0.887474 0.530934 11.00000 0.10140 0.02742 =
0.02309 0.00507 0.01645 0.02436
AFIX 137
H51A 2 0.686383 0.840845 0.542277 11.00000 -1.50000
H51B 2 0.685012 0.940342 0.523034 11.00000 -1.50000
H51C 2 0.748331 0.901951 0.555804 11.00000 -1.50000
AFIX 0
C52 1 0.679041 0.815311 0.449505 11.00000 0.03037 0.03246 =
0.05107 -0.00930 0.00143 -0.00255
AFIX 137
H52A 2 0.694290 0.799924 0.420554 11.00000 -1.50000
H52B 2 0.644696 0.858968 0.441990 11.00000 -1.50000
H52C 2 0.662996 0.762025 0.462654 11.00000 -1.50000
AFIX 0
PART 1
C53A 1 0.848301 0.798454 0.471505 10.50000 0.02563
AFIX 13
H53A 2 0.877829 0.748751 0.483778 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C53B 1 0.834887 0.788156 0.464975 10.50000 0.02629
AFIX 13
H53B 2 0.875855 0.767082 0.484856 -21.00000 -1.20000
AFIX 0
PART 0
PART 1
C54A 1 0.823474 0.779582 0.417027 10.50000 0.04233
AFIX 137
H54A 2 0.804612 0.720311 0.412992 10.50000 -1.50000
H54B 2 0.859144 0.783023 0.400339 10.50000 -1.50000
H54C 2 0.791249 0.823692 0.403918 10.50000 -1.50000
AFIX 0
PART 0
PART 2
C54B 1 0.820453 0.723296 0.426198 10.50000 0.05547
AFIX 137
H54D 2 0.859338 0.709940 0.414395 10.50000 -1.50000
H54E 2 0.788345 0.747844 0.400394 10.50000 -1.50000
H54F 2 0.804057 0.668892 0.437972 10.50000 -1.50000
AFIX 0
PART 0
PART 1
C55A 1 0.885335 0.879077 0.480819 10.50000 0.05777
AFIX 137
H55A 2 0.859195 0.929652 0.467465 10.50000 -1.50000
H55B 2 0.922855 0.875049 0.466148 10.50000 -1.50000
H55C 2 0.898989 0.887034 0.515141 10.50000 -1.50000
AFIX 0
PART 0
PART 2
C55B 1 0.850310 0.890910 0.449597 10.50000 0.07634
AFIX 137
H55D 2 0.810867 0.918799 0.433001 10.50000 -1.50000
H55E 2 0.881246 0.889281 0.428616 10.50000 -1.50000
H55F 2 0.867892 0.925124 0.478122 10.50000 -1.50000
AFIX 0
PART 0
C56 1 0.627469 0.687841 0.717452 11.00000 0.02965 0.01799 =
0.01381 0.00041 0.00399 0.00018
C57 1 0.674582 0.691488 0.759713 11.00000 0.02800 0.02689 =
0.01800 0.00117 0.00162 -0.00194
AFIX 43
H57 2 0.710444 0.729228 0.761650 11.00000 -1.20000
AFIX 0
C58 1 0.667588 0.638020 0.799202 11.00000 0.03560 0.03441 =
0.01988 0.00832 0.00235 0.00105
AFIX 43
H58 2 0.698553 0.640960 0.827743 11.00000 -1.20000
AFIX 0
C59 1 0.614880 0.580719 0.796115 11.00000 0.03813 0.03348 =
0.02743 0.01263 0.00778 -0.00077
AFIX 43
H59 2 0.610681 0.544714 0.822386 11.00000 -1.20000
AFIX 0
C60 1 0.568165 0.577042 0.753646 11.00000 0.03312 0.03008 =
0.03160 0.00644 0.00917 -0.00641
AFIX 43
H60 2 0.532773 0.538374 0.751505 11.00000 -1.20000
AFIX 0
C61 1 0.574198 0.630788 0.714543 11.00000 0.03111 0.02508 =
0.02115 0.00124 0.00373 -0.00459
AFIX 43
H61 2 0.542609 0.628725 0.686323 11.00000 -1.20000
AFIX 0
C62 1 0.542109 0.663540 0.562197 11.00000 0.03156 0.01743 =
0.01069 -0.00131 0.00077 -0.00023
C63 1 0.531077 0.756299 0.555698 11.00000 0.03455 0.01893 =
0.01640 0.00203 -0.00016 -0.00086
AFIX 43
H63 2 0.564459 0.793605 0.550022 11.00000 -1.20000
AFIX 0
C64 1 0.470771 0.793320 0.557631 11.00000 0.04341 0.02480 =
0.02073 0.00225 0.00444 0.00728
AFIX 43
H64 2 0.463963 0.855165 0.553621 11.00000 -1.20000
AFIX 0
C65 1 0.421005 0.737779 0.565537 11.00000 0.04034 0.03669 =
0.03532 -0.00055 0.01400 0.00966
AFIX 43
H65 2 0.380417 0.762136 0.566510 11.00000 -1.20000
AFIX 0
C66 1 0.431397 0.646534 0.571971 11.00000 0.03858 0.03285 =
0.03895 -0.00336 0.01881 -0.00194
AFIX 43
H66 2 0.397602 0.609630 0.577272 11.00000 -1.20000
AFIX 0
C67 1 0.491731 0.608494 0.570676 11.00000 0.03440 0.02135 =
0.02372 -0.00260 0.00891 -0.00179
AFIX 43
H67 2 0.498319 0.546760 0.575440 11.00000 -1.20000
AFIX 0
C68 1 0.624618 0.506191 0.586721 11.00000 0.02797 0.01708 =
0.01652 0.00155 0.00450 -0.00062
C69 1 0.643268 0.494945 0.636799 11.00000 0.05098 0.01854 =
0.01529 0.00087 0.00523 0.00136
AFIX 43
H69 2 0.656711 0.544562 0.656483 11.00000 -1.20000
AFIX 0
C70 1 0.641741 0.409486 0.657255 11.00000 0.05881 0.02180 =
0.02413 0.00727 0.01048 0.00434
AFIX 43
H70 2 0.653032 0.402297 0.690656 11.00000 -1.20000
AFIX 0
C71 1 0.623334 0.334972 0.627717 11.00000 0.04730 0.01470 =
0.03768 0.00639 0.01248 0.00444
AFIX 43
H71 2 0.622250 0.277885 0.641324 11.00000 -1.20000
AFIX 0
C72 1 0.606635 0.345865 0.578059 11.00000 0.03908 0.01495 =
0.03499 -0.00249 0.00646 -0.00207
AFIX 43
H72 2 0.595257 0.295745 0.558301 11.00000 -1.20000
AFIX 0
C73 1 0.606733 0.431383 0.557417 11.00000 0.03438 0.01602 =
0.02130 -0.00104 0.00240 -0.00305
AFIX 43
H73 2 0.594825 0.438339 0.524032 11.00000 -1.20000
AFIX 0
C74 1 0.623666 0.603072 0.497912 11.00000 0.03372 0.01641 =
0.01151 -0.00145 0.00243 -0.00648
C75 1 0.678441 0.564722 0.484593 11.00000 0.03453 0.02074 =
0.01452 -0.00290 0.00338 -0.00493
AFIX 43
H75 2 0.713632 0.546957 0.508250 11.00000 -1.20000
AFIX 0
C76 1 0.680181 0.553187 0.435826 11.00000 0.04351 0.02333 =
0.01907 -0.00444 0.00854 -0.00510
AFIX 43
H76 2 0.716732 0.528128 0.426881 11.00000 -1.20000
AFIX 0
C77 1 0.627415 0.579040 0.400487 11.00000 0.05331 0.02684 =
0.01449 -0.00440 0.00805 -0.00807
AFIX 43
H77 2 0.628984 0.571968 0.367927 11.00000 -1.20000
AFIX 0
C78 1 0.572721 0.615147 0.413489 11.00000 0.04385 0.02631 =
0.01204 -0.00023 -0.00176 -0.00764
AFIX 43
H78 2 0.537181 0.631200 0.389704 11.00000 -1.20000
AFIX 0
C79 1 0.570572 0.627695 0.462424 11.00000 0.03307 0.02088 =
0.01375 -0.00032 0.00051 -0.00623
AFIX 43
H79 2 0.533779 0.652403 0.471170 11.00000 -1.20000
AFIX 0

B1 3 0.322353 0.939674 0.587581 11.00000 0.04318 0.02381 =
0.01993 0.00058 -0.00183 -0.00231
B2 3 0.017555 0.693572 0.406226 11.00000 0.03583 0.02811 =
0.04828 0.00662 0.00871 0.00518
HKLF 4

REM 7765sadabs in P21/c #14
REM R1 = 0.0484 for 27463 Fo > 4sig(Fo) and 0.0715 for all 38183 data
REM 920 parameters refined using 0 restraints

END

WGHT 0.0849 2.6383
REM Highest difference peak 3.363, deepest hole -1.192, 1-sigma level 0.148
Q1 1 0.8327 0.5921 0.7852 11.00000 0.05 3.36
Q2 1 0.7930 0.4377 0.7605 11.00000 0.05 3.36
Q3 1 0.8731 0.5366 0.8428 11.00000 0.05 3.05
Q4 1 0.7802 0.4483 0.7556 11.00000 0.05 2.92
Q5 1 0.8315 0.3817 0.8064 11.00000 0.05 2.80
Q6 1 0.8443 0.4059 0.7781 11.00000 0.05 2.73
Q7 1 0.8772 0.5818 0.8144 11.00000 0.05 2.67
Q8 1 0.8097 0.4025 0.7841 11.00000 0.05 2.04
Q9 1 0.8677 0.9036 0.4672 11.00000 0.05 1.48
Q10 1 0.8375 0.8693 0.4364 11.00000 0.05 1.47
Q11 1 0.8051 0.4619 0.8265 11.00000 0.05 1.43
Q12 1 0.8092 0.5118 0.8034 11.00000 0.05 1.32
Q13 1 0.8335 0.7498 0.4250 11.00000 0.05 1.22
Q14 1 0.6222 0.5807 0.5841 11.00000 0.05 1.14
Q15 1 0.7892 0.9369 0.7578 11.00000 0.05 1.09
Q16 1 0.8216 0.3699 0.8309 11.00000 0.05 1.05
Q17 1 0.8124 0.6970 0.4282 11.00000 0.05 1.03
Q18 1 0.7666 0.3290 0.4356 11.00000 0.05 1.03
Q19 1 0.6326 0.9431 0.7378 11.00000 0.05 1.00
Q20 1 0.7824 0.8191 0.6369 11.00000 0.05 0.99
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.000 0.500 366 110 ' '
2 1.000 0.500 1.000 366 110 ' '
_platon_squeeze_details          
;
Although there were four peaks within the void from Fourier difference map,
the highly disordered solvents within the void were not crystallographically
well defined.

The SQUEEZE routine suggested that a total potential solvent area volume of
720.4 Ang^3^ [ 8.4 % of cell volume] and a void electron population of
219 per cell.

Refinement after the SQUEEZE routine gave significantly improved R values.
[R values before SQUEEZE]
R1 =0.866 for > 4sigma(I) data
R1 = 0.1280, wR2 = 0.2959, GooF = S = 2.257 for all data
(38183 data and 0 restraint / 921 parameters)

Since a solvent mixture was used for crystallizing the compound the electron
density contained in the void was not interpreted chemically and the empirical
formula was not adjusted.
;

# Attachment '7796final.cif'

data_7796sadabs
_database_code_depnum_ccdc_archive 'CCDC 895902'
_audit_block_code                KOZ-KA-098-10
_audit_creation_date             2012-05-08
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C21 H33 N2 O, B F4 '
_chemical_formula_sum            'C21 H33 B F4 N2 O'
_chemical_formula_weight         416.30
_chemical_absolute_configuration rmad

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'c -2yc'
_symmetry_Int_Tables_number      9

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.5251(6)
_cell_length_b                   14.7912(5)
_cell_length_c                   13.2009(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.893(3)
_cell_angle_gamma                90.00
_cell_volume                     2223.31(16)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    25026
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.0999
_cell_measurement_theta_min      2.7561
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6755

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0900
0.00 -1.00 0.00 0.0900
-1.00 0.00 1.00 0.1300
1.00 0.00 -1.00 0.1300
1.00 0.00 2.00 0.1800
-1.00 0.00 -3.00 0.1900

_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22940
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         2.90
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_reflns_number_gt                7359
_reflns_number_total             7941
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.2904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0943

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.6755 and 0.7465 (SADABS).

Highest peak ?
Deepest hole ?
;
_atom_sites_solution_hydrogens   geom

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.42719(6) 0.35705(5) 0.73634(6) 0.01760(14) Uani 1 1 d . . .
F4 F 0.79050(8) 0.66781(6) 0.28494(6) 0.03541(18) Uani 1 1 d . . .
N2 N 0.60635(7) 0.37566(5) 0.53163(6) 0.01202(13) Uani 1 1 d . . .
N1 N 0.59058(7) 0.15892(5) 0.66642(7) 0.01453(14) Uani 1 1 d . . .
F1 F 0.71724(8) 0.65641(6) 0.43532(7) 0.0380(2) Uani 1 1 d . . .
F3 F 0.86621(9) 0.56541(6) 0.40580(7) 0.0423(2) Uani 1 1 d . . .
F2 F 0.89867(9) 0.71526(7) 0.43455(8) 0.0449(2) Uani 1 1 d . . .
C20 C 0.12782(9) 0.28347(7) 0.62520(8) 0.01875(18) Uani 1 1 d . . .
H20 H 0.0876 0.2545 0.5678 0.022 Uiso 1 1 calc R . .
C14 C 0.65955(12) 0.37185(7) 0.35651(8) 0.0232(2) Uani 1 1 d . . .
H14A H 0.5772 0.3695 0.3299 0.035 Uiso 1 1 calc R . .
H14B H 0.7025 0.3379 0.3127 0.035 Uiso 1 1 calc R . .
H14C H 0.6856 0.4336 0.3592 0.035 Uiso 1 1 calc R . .
C10 C 0.59485(9) 0.47559(6) 0.53285(8) 0.01521(16) Uani 1 1 d . . .
H10 H 0.6571 0.5009 0.4986 0.018 Uiso 1 1 calc R . .
C18 C 0.12561(9) 0.35739(7) 0.78731(8) 0.01675(17) Uani 1 1 d . . .
H18 H 0.0843 0.3782 0.8379 0.020 Uiso 1 1 calc R . .
C19 C 0.06639(9) 0.31369(8) 0.70131(9) 0.01993(19) Uani 1 1 d . . .
H19 H -0.0143 0.3047 0.6947 0.024 Uiso 1 1 calc R . .
C7 C 0.68436(9) 0.12145(6) 0.61383(8) 0.01634(17) Uani 1 1 d . . .
H7 H 0.7005 0.1660 0.5629 0.020 Uiso 1 1 calc R . .
C17 C 0.24658(8) 0.37005(6) 0.79791(7) 0.01421(16) Uani 1 1 d . . .
H17 H 0.2869 0.3986 0.8556 0.017 Uiso 1 1 calc R . .
C2 C 0.55522(8) 0.24242(6) 0.65110(7) 0.01293(15) Uani 1 1 d . . .
C21 C 0.24906(8) 0.29590(6) 0.63363(7) 0.01470(16) Uani 1 1 d . . .
H21 H 0.2903 0.2759 0.5827 0.018 Uiso 1 1 calc R . .
C3 C 0.56080(8) 0.32699(6) 0.59854(7) 0.01202(15) Uani 1 1 d . . .
C13 C 0.68064(9) 0.33160(6) 0.46378(7) 0.01439(16) Uani 1 1 d . . .
H13 H 0.6578 0.2678 0.4578 0.017 Uiso 1 1 calc R . .
C11 C 0.61294(10) 0.51133(7) 0.64205(8) 0.01922(18) Uani 1 1 d . . .
H11A H 0.5472 0.4946 0.6746 0.029 Uiso 1 1 calc R . .
H11B H 0.6195 0.5760 0.6411 0.029 Uiso 1 1 calc R . .
H11C H 0.6835 0.4860 0.6795 0.029 Uiso 1 1 calc R . .
C16 C 0.30594(8) 0.33913(6) 0.72059(7) 0.01232(15) Uani 1 1 d . . .
C1 C 0.49236(8) 0.31658(6) 0.67351(7) 0.01402(16) Uani 1 1 d . . .
C9 C 0.79718(9) 0.10909(8) 0.68993(10) 0.0241(2) Uani 1 1 d . . .
H9A H 0.8157 0.1644 0.7270 0.036 Uiso 1 1 calc R . .
H9B H 0.8603 0.0935 0.6535 0.036 Uiso 1 1 calc R . .
H9C H 0.7865 0.0616 0.7372 0.036 Uiso 1 1 calc R . .
C15 C 0.80888(10) 0.33511(10) 0.51175(10) 0.0276(2) Uani 1 1 d . . .
H15A H 0.8358 0.3966 0.5136 0.041 Uiso 1 1 calc R . .
H15B H 0.8545 0.2993 0.4718 0.041 Uiso 1 1 calc R . .
H15C H 0.8175 0.3116 0.5803 0.041 Uiso 1 1 calc R . .
C6 C 0.56053(16) 0.15077(9) 0.84855(10) 0.0335(3) Uani 1 1 d . . .
H6A H 0.6422 0.1648 0.8688 0.050 Uiso 1 1 calc R . .
H6B H 0.5346 0.1119 0.8988 0.050 Uiso 1 1 calc R . .
H6C H 0.5155 0.2056 0.8432 0.050 Uiso 1 1 calc R . .
C8 C 0.64344(10) 0.03481(7) 0.55628(8) 0.02044(19) Uani 1 1 d . . .
H8A H 0.6338 -0.0120 0.6046 0.031 Uiso 1 1 calc R . .
H8B H 0.7010 0.0164 0.5151 0.031 Uiso 1 1 calc R . .
H8C H 0.5699 0.0456 0.5130 0.031 Uiso 1 1 calc R . .
C5 C 0.41722(11) 0.07645(9) 0.70732(11) 0.0290(2) Uani 1 1 d . . .
H5A H 0.3685 0.1294 0.7017 0.044 Uiso 1 1 calc R . .
H5B H 0.3911 0.0350 0.7550 0.044 Uiso 1 1 calc R . .
H5C H 0.4120 0.0481 0.6414 0.044 Uiso 1 1 calc R . .
C12 C 0.47786(11) 0.50549(8) 0.47278(9) 0.0279(2) Uani 1 1 d . . .
H12A H 0.4730 0.4866 0.4027 0.042 Uiso 1 1 calc R . .
H12B H 0.4718 0.5701 0.4756 0.042 Uiso 1 1 calc R . .
H12C H 0.4149 0.4786 0.5022 0.042 Uiso 1 1 calc R . .
C4 C 0.54369(9) 0.10313(7) 0.74507(8) 0.01783(18) Uani 1 1 d . . .
H4 H 0.5899 0.0473 0.7535 0.021 Uiso 1 1 calc R . .
B1 B 0.81779(11) 0.65129(8) 0.39008(10) 0.0208(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0115(3) 0.0213(3) 0.0216(3) -0.0091(3) 0.0074(2) -0.0017(2)
F4 0.0425(5) 0.0419(4) 0.0209(4) 0.0022(3) 0.0022(3) -0.0065(4)
N2 0.0136(3) 0.0108(3) 0.0121(3) 0.0002(3) 0.0033(3) 0.0009(2)
N1 0.0168(3) 0.0120(3) 0.0167(4) 0.0027(3) 0.0088(3) 0.0017(3)
F1 0.0345(4) 0.0391(4) 0.0458(5) 0.0001(4) 0.0235(4) 0.0011(3)
F3 0.0519(5) 0.0324(4) 0.0400(5) -0.0047(3) -0.0012(4) 0.0187(4)
F2 0.0494(5) 0.0481(5) 0.0378(5) -0.0189(4) 0.0087(4) -0.0262(4)
C20 0.0172(4) 0.0212(4) 0.0165(4) 0.0015(3) -0.0017(3) -0.0017(3)
C14 0.0388(6) 0.0197(4) 0.0123(4) 0.0021(3) 0.0081(4) 0.0026(4)
C10 0.0201(4) 0.0105(3) 0.0147(4) 0.0007(3) 0.0017(3) 0.0016(3)
C18 0.0142(4) 0.0198(4) 0.0174(4) 0.0028(3) 0.0060(3) 0.0021(3)
C19 0.0124(4) 0.0258(5) 0.0212(5) 0.0039(4) 0.0015(3) -0.0006(3)
C7 0.0176(4) 0.0133(4) 0.0201(4) 0.0026(3) 0.0092(3) 0.0039(3)
C17 0.0143(4) 0.0147(4) 0.0144(4) -0.0008(3) 0.0048(3) 0.0010(3)
C2 0.0125(3) 0.0131(3) 0.0141(4) -0.0002(3) 0.0048(3) -0.0004(3)
C21 0.0169(4) 0.0149(4) 0.0123(4) 0.0001(3) 0.0021(3) 0.0012(3)
C3 0.0114(3) 0.0113(3) 0.0131(4) -0.0007(3) 0.0013(3) 0.0009(3)
C13 0.0175(4) 0.0153(4) 0.0115(4) 0.0010(3) 0.0058(3) 0.0027(3)
C11 0.0245(5) 0.0150(4) 0.0177(4) -0.0043(3) 0.0016(4) -0.0016(4)
C16 0.0120(3) 0.0113(3) 0.0142(4) 0.0008(3) 0.0037(3) 0.0005(3)
C1 0.0126(4) 0.0143(4) 0.0162(4) -0.0016(3) 0.0055(3) 0.0003(3)
C9 0.0173(4) 0.0227(5) 0.0325(6) -0.0002(4) 0.0044(4) 0.0033(4)
C15 0.0159(4) 0.0385(6) 0.0296(6) -0.0008(5) 0.0069(4) 0.0031(4)
C6 0.0584(9) 0.0272(5) 0.0184(5) 0.0009(4) 0.0165(6) -0.0033(5)
C8 0.0252(5) 0.0185(4) 0.0188(4) -0.0009(3) 0.0068(4) 0.0046(4)
C5 0.0225(5) 0.0272(5) 0.0393(7) 0.0127(5) 0.0109(5) -0.0037(4)
C12 0.0320(6) 0.0243(5) 0.0240(5) -0.0019(4) -0.0067(4) 0.0138(4)
C4 0.0220(4) 0.0154(4) 0.0184(4) 0.0051(3) 0.0105(3) 0.0008(3)
B1 0.0231(5) 0.0204(5) 0.0194(5) -0.0047(4) 0.0051(4) -0.0020(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C16 1.4059(11) . ?
O1 C1 1.3428(11) . ?
F4 B1 1.3964(15) . ?
N2 C10 1.4843(11) . ?
N2 C3 1.3105(12) . ?
N2 C13 1.4822(12) . ?
N1 C7 1.4796(12) . ?
N1 C2 1.3064(12) . ?
N1 C4 1.4915(12) . ?
F1 B1 1.3854(15) . ?
F3 B1 1.3902(15) . ?
F2 B1 1.3927(15) . ?
C20 C19 1.3893(16) . ?
C20 C21 1.3966(14) . ?
C14 C13 1.5206(14) . ?
C10 C11 1.5193(14) . ?
C10 C12 1.5204(15) . ?
C18 C19 1.3902(15) . ?
C18 C17 1.3922(13) . ?
C7 C9 1.5263(16) . ?
C7 C8 1.5267(15) . ?
C17 C16 1.3910(12) . ?
C2 C3 1.4368(12) . ?
C2 C1 1.3719(13) . ?
C21 C16 1.3870(13) . ?
C3 C1 1.3662(13) . ?
C13 C15 1.5162(15) . ?
C6 C4 1.5225(17) . ?
C5 C4 1.5179(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C16 117.56(7) . . ?
C3 N2 C10 119.60(8) . . ?
C3 N2 C13 119.65(7) . . ?
C13 N2 C10 120.35(8) . . ?
C7 N1 C4 119.27(7) . . ?
C2 N1 C7 120.96(8) . . ?
C2 N1 C4 119.53(8) . . ?
C19 C20 C21 121.03(9) . . ?
N2 C10 C11 110.94(8) . . ?
N2 C10 C12 110.94(8) . . ?
C11 C10 C12 111.97(9) . . ?
C19 C18 C17 120.15(9) . . ?
C20 C19 C18 119.96(9) . . ?
N1 C7 C9 110.23(9) . . ?
N1 C7 C8 110.86(8) . . ?
C9 C7 C8 113.15(8) . . ?
C16 C17 C18 118.72(9) . . ?
N1 C2 C3 149.50(9) . . ?
N1 C2 C1 152.26(9) . . ?
C1 C2 C3 58.16(6) . . ?
C16 C21 C20 117.75(9) . . ?
N2 C3 C2 148.90(8) . . ?
N2 C3 C1 152.43(9) . . ?
C1 C3 C2 58.54(6) . . ?
N2 C13 C14 111.50(8) . . ?
N2 C13 C15 110.45(8) . . ?
C15 C13 C14 112.38(9) . . ?
C17 C16 O1 114.83(8) . . ?
C21 C16 O1 122.76(8) . . ?
C21 C16 C17 122.40(8) . . ?
O1 C1 C2 148.66(9) . . ?
O1 C1 C3 146.92(9) . . ?
C3 C1 C2 63.30(7) . . ?
N1 C4 C6 111.03(9) . . ?
N1 C4 C5 110.38(9) . . ?
C5 C4 C6 113.43(11) . . ?
F1 B1 F4 110.12(11) . . ?
F1 B1 F3 109.19(10) . . ?
F1 B1 F2 109.34(10) . . ?
F3 B1 F4 109.38(10) . . ?
F3 B1 F2 109.32(11) . . ?
F2 B1 F4 109.47(10) . . ?

_iucr_refine_instructions_details 
;
TITL
CELL 0.71073 11.5251 14.7912 13.2009 90 98.893 90
ZERR 4 0.0006 0.0005 0.0005 0 0.003 0
LATT -7
SYMM +X,-Y,0.5+Z

SFAC C H B N O F
UNIT 84 132 4 8 4 16

L.S. 20
PLAN 20
fmap 2
acta 55
REM <HKL>Y:/7796/7796sadabs.hkl</HKL>

WGHT 0.053600 0.290400
FVAR 0.19622
O1 5 0.427192 0.357046 0.736343 11.00000 0.01149 0.02126 =
0.02158 -0.00905 0.00743 -0.00171
F4 6 0.790503 0.667809 0.284945 11.00000 0.04252 0.04195 =
0.02091 0.00221 0.00222 -0.00645
N2 4 0.606353 0.375663 0.531632 11.00000 0.01357 0.01080 =
0.01211 0.00025 0.00332 0.00093
N1 4 0.590578 0.158917 0.666416 11.00000 0.01681 0.01200 =
0.01674 0.00272 0.00875 0.00173
F1 6 0.717241 0.656405 0.435324 11.00000 0.03455 0.03907 =
0.04579 0.00011 0.02347 0.00110
F3 6 0.866214 0.565407 0.405805 11.00000 0.05188 0.03236 =
0.03997 -0.00469 -0.00124 0.01873
F2 6 0.898673 0.715258 0.434551 11.00000 0.04936 0.04806 =
0.03785 -0.01886 0.00867 -0.02623
C20 1 0.127820 0.283474 0.625204 11.00000 0.01717 0.02124 =
0.01646 0.00153 -0.00174 -0.00166
AFIX 43
H20 2 0.087578 0.254522 0.567754 11.00000 -1.20000
AFIX 0
C14 1 0.659547 0.371851 0.356513 11.00000 0.03885 0.01967 =
0.01228 0.00208 0.00814 0.00264
AFIX 137
H14A 2 0.577233 0.369503 0.329896 11.00000 -1.50000
H14B 2 0.702536 0.337873 0.312674 11.00000 -1.50000
H14C 2 0.685557 0.433584 0.359246 11.00000 -1.50000
AFIX 0
C10 1 0.594850 0.475588 0.532853 11.00000 0.02009 0.01055 =
0.01469 0.00067 0.00173 0.00162
AFIX 13
H10 2 0.657147 0.500884 0.498595 11.00000 -1.20000
AFIX 0
C18 1 0.125607 0.357389 0.787306 11.00000 0.01418 0.01976 =
0.01743 0.00276 0.00596 0.00208
AFIX 43
H18 2 0.084317 0.378212 0.837861 11.00000 -1.20000
AFIX 0
C19 1 0.066392 0.313690 0.701313 11.00000 0.01245 0.02579 =
0.02121 0.00390 0.00150 -0.00064
AFIX 43
H19 2 -0.014287 0.304688 0.694736 11.00000 -1.20000
AFIX 0
C7 1 0.684357 0.121447 0.613826 11.00000 0.01761 0.01327 =
0.02012 0.00262 0.00922 0.00392
AFIX 13
H7 2 0.700471 0.166019 0.562860 11.00000 -1.20000
AFIX 0
C17 1 0.246578 0.370048 0.797909 11.00000 0.01435 0.01468 =
0.01443 -0.00082 0.00485 0.00097
AFIX 43
H17 2 0.286924 0.398623 0.855575 11.00000 -1.20000
AFIX 0
C2 1 0.555221 0.242415 0.651102 11.00000 0.01246 0.01314 =
0.01409 -0.00016 0.00485 -0.00044
C21 1 0.249062 0.295901 0.633627 11.00000 0.01689 0.01489 =
0.01229 0.00006 0.00214 0.00121
AFIX 43
H21 2 0.290263 0.275867 0.582652 11.00000 -1.20000
AFIX 0
C3 1 0.560799 0.326991 0.598540 11.00000 0.01144 0.01130 =
0.01312 -0.00066 0.00129 0.00093
C13 1 0.680637 0.331605 0.463781 11.00000 0.01754 0.01531 =
0.01145 0.00100 0.00576 0.00266
AFIX 13
H13 2 0.657776 0.267783 0.457762 11.00000 -1.20000
AFIX 0
C11 1 0.612937 0.511334 0.642053 11.00000 0.02445 0.01501 =
0.01768 -0.00433 0.00163 -0.00157
AFIX 137
H11A 2 0.547193 0.494563 0.674648 11.00000 -1.50000
H11B 2 0.619532 0.576016 0.641053 11.00000 -1.50000
H11C 2 0.683514 0.486009 0.679459 11.00000 -1.50000
AFIX 0
C16 1 0.305938 0.339130 0.720589 11.00000 0.01203 0.01133 =
0.01415 0.00083 0.00374 0.00049
C1 1 0.492360 0.316581 0.673507 11.00000 0.01263 0.01426 =
0.01621 -0.00158 0.00550 0.00032
C9 1 0.797182 0.109092 0.689927 11.00000 0.01725 0.02270 =
0.03248 -0.00018 0.00438 0.00328
AFIX 137
H9A 2 0.815721 0.164384 0.726994 11.00000 -1.50000
H9B 2 0.860298 0.093541 0.653489 11.00000 -1.50000
H9C 2 0.786491 0.061582 0.737163 11.00000 -1.50000
AFIX 0
C15 1 0.808884 0.335113 0.511747 11.00000 0.01591 0.03850 =
0.02956 -0.00079 0.00695 0.00306
AFIX 137
H15A 2 0.835814 0.396595 0.513551 11.00000 -1.50000
H15B 2 0.854543 0.299327 0.471761 11.00000 -1.50000
H15C 2 0.817494 0.311638 0.580300 11.00000 -1.50000
AFIX 0
C6 1 0.560529 0.150767 0.848545 11.00000 0.05839 0.02717 =
0.01842 0.00091 0.01648 -0.00334
AFIX 137
H6A 2 0.642152 0.164773 0.868803 11.00000 -1.50000
H6B 2 0.534560 0.111932 0.898831 11.00000 -1.50000
H6C 2 0.515496 0.205631 0.843246 11.00000 -1.50000
AFIX 0
C8 1 0.643440 0.034808 0.556283 11.00000 0.02516 0.01846 =
0.01877 -0.00088 0.00680 0.00462
AFIX 137
H8A 2 0.633755 -0.012010 0.604644 11.00000 -1.50000
H8B 2 0.700966 0.016359 0.515067 11.00000 -1.50000
H8C 2 0.569870 0.045597 0.512955 11.00000 -1.50000
AFIX 0
C5 1 0.417216 0.076453 0.707319 11.00000 0.02251 0.02719 =
0.03929 0.01270 0.01091 -0.00367
AFIX 137
H5A 2 0.368524 0.129431 0.701725 11.00000 -1.50000
H5B 2 0.391105 0.034974 0.754993 11.00000 -1.50000
H5C 2 0.412032 0.048084 0.641365 11.00000 -1.50000
AFIX 0
C12 1 0.477862 0.505486 0.472782 11.00000 0.03198 0.02430 =
0.02395 -0.00188 -0.00666 0.01382
AFIX 137
H12A 2 0.472958 0.486577 0.402681 11.00000 -1.50000
H12B 2 0.471838 0.570144 0.475567 11.00000 -1.50000
H12C 2 0.414925 0.478615 0.502169 11.00000 -1.50000
AFIX 0
C4 1 0.543686 0.103128 0.745068 11.00000 0.02200 0.01541 =
0.01840 0.00510 0.01047 0.00080
AFIX 13
H4 2 0.589946 0.047291 0.753519 11.00000 -1.20000
AFIX 0

B1 3 0.817789 0.651295 0.390083 11.00000 0.02309 0.02040 =
0.01935 -0.00471 0.00506 -0.00203
HKLF 4

REM
REM R1 = 0.0340 for 7359 Fo > 4sig(Fo) and 0.0393 for all 7941 data
REM 270 parameters refined using 2 restraints

END

WGHT 0.0536 0.2904
REM Highest difference peak 0.310, deepest hole -0.316, 1-sigma level 0.071
Q1 1 0.6975 0.6334 0.3947 11.00000 0.05 0.31
Q2 1 0.8464 0.7466 0.4144 11.00000 0.05 0.27
Q3 1 0.9025 0.6033 0.4032 11.00000 0.05 0.27
Q4 1 0.7387 0.6957 0.4203 11.00000 0.05 0.24
Q5 1 0.8219 0.6896 0.3162 11.00000 0.05 0.23
Q6 1 0.8226 0.5715 0.3876 11.00000 0.05 0.22
Q7 1 0.8075 0.6476 0.3352 11.00000 0.05 0.22
Q8 1 0.0961 0.3358 0.7414 11.00000 0.05 0.22
Q9 1 0.5393 0.4919 0.5023 11.00000 0.05 0.22
Q10 1 0.8389 0.6446 0.2874 11.00000 0.05 0.22
Q11 1 0.1004 0.2914 0.5401 11.00000 0.05 0.22
Q12 1 0.2786 0.3110 0.6789 11.00000 0.05 0.21
Q13 1 0.7037 0.1529 0.9766 11.00000 0.05 0.21
Q14 1 0.5177 0.6822 0.4574 11.00000 0.05 0.21
Q15 1 0.0961 0.2974 0.6656 11.00000 0.05 0.21
Q16 1 0.6634 0.6879 0.3922 11.00000 0.05 0.21
Q17 1 0.1865 0.2760 0.6227 11.00000 0.05 0.20
Q18 1 0.7424 0.3478 0.4923 11.00000 0.05 0.19
Q19 1 0.1852 0.3589 0.7900 11.00000 0.05 0.19
Q20 1 0.7817 0.6562 0.4231 11.00000 0.05 0.19
;

# Attachment '7808final.cif'

data_7808sadabs
_database_code_depnum_ccdc_archive 'CCDC 895903'
_audit_block_code                KOZ-KA-104-04
_audit_creation_date             2012-05-15
_audit_creation_method           
;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_compound_source        dichlormethane
_chemical_name_common            Title
_chemical_name_systematic        
;
Title
;
_chemical_formula_moiety         'C21 H33 N2 Te, B F4'
_chemical_formula_sum            'C21 H33 B F4 N2 Te'
_chemical_formula_weight         527.91
_chemical_absolute_configuration ad

_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Pca21
_symmetry_space_group_name_Hall  'p 2c -2ac'
_symmetry_Int_Tables_number      29

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z'

_cell_length_a                   15.5383(11)
_cell_length_b                   11.8089(6)
_cell_length_c                   12.9170(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2370.1(2)
_cell_formula_units_Z            4

_cell_measurement_reflns_used    46504
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.1
_cell_measurement_theta_min      2.6201
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.85922
_exptl_absorpt_correction_T_min  0.73939

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0600
0.00 -1.00 0.00 0.0600
1.00 0.00 0.00 0.1100
-1.00 0.00 0.00 0.1100
1.00 0.00 -1.00 0.1600
-1.00 0.00 2.00 0.1100
-1.00 0.00 -2.00 0.1800
1.00 0.00 1.00 0.1300

_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40015
_diffrn_reflns_theta_full        27.50
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_theta_max         33.12
_diffrn_reflns_theta_min         2.68
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_reflns_number_gt                8431
_reflns_number_total             8977
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.236
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.029(12)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.3395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0688

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The minimum and maximum estimated transmissions from the multi-scan
scaling are 0.6312 and 0.9360 (SADABS).

Highest peak ?
Deepest hole ?
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te -0.078477(6) -0.531163(8) -0.821120(17) 0.01767(3) Uani 1 1 d . . .
F1 F -0.18733(9) -0.96212(13) -0.84055(16) 0.0431(5) Uani 1 1 d . . .
F2 F -0.12632(9) -0.79203(12) -0.88272(11) 0.0324(3) Uani 1 1 d . . .
F3 F -0.05947(14) -0.95746(14) -0.92591(15) 0.0436(4) Uani 1 1 d . . .
F4 F -0.06696(9) -0.90453(12) -0.75819(12) 0.0299(3) Uani 1 1 d . . .
N1 N 0.09459(9) -0.76444(12) -0.67463(11) 0.0146(2) Uani 1 1 d . . .
N2 N -0.11735(8) -0.73430(12) -0.54674(11) 0.0150(2) Uani 1 1 d . . .
C1 C -0.04138(10) -0.64096(14) -0.70437(12) 0.0146(3) Uani 1 1 d . . .
C2 C 0.01873(9) -0.71708(13) -0.66767(12) 0.0133(2) Uani 1 1 d . . .
C3 C -0.06236(9) -0.70569(14) -0.61884(12) 0.0127(2) Uani 1 1 d . . .
C4 C 0.15380(10) -0.72704(15) -0.75821(14) 0.0171(3) Uani 1 1 d . . .
H4 H 0.2070 -0.7711 -0.7516 0.021 Uiso 1 1 calc R . .
C5 C 0.17712(12) -0.60294(18) -0.74460(16) 0.0259(4) Uani 1 1 d . . .
H5A H 0.1258 -0.5578 -0.7471 0.039 Uiso 1 1 calc R . .
H5B H 0.2153 -0.5801 -0.7992 0.039 Uiso 1 1 calc R . .
H5C H 0.2050 -0.5925 -0.6790 0.039 Uiso 1 1 calc R . .
C6 C 0.11634(13) -0.7512(2) -0.86468(15) 0.0254(4) Uani 1 1 d . . .
H6A H 0.0979 -0.8288 -0.8680 0.038 Uiso 1 1 calc R . .
H6B H 0.1594 -0.7379 -0.9165 0.038 Uiso 1 1 calc R . .
H6C H 0.0680 -0.7023 -0.8767 0.038 Uiso 1 1 calc R . .
C7 C 0.12136(10) -0.85794(15) -0.60482(14) 0.0184(3) Uani 1 1 d . . .
H7 H 0.0733 -0.8732 -0.5577 0.022 Uiso 1 1 calc R . .
C8 C 0.19768(13) -0.82125(19) -0.53920(16) 0.0261(4) Uani 1 1 d . . .
H8A H 0.2478 -0.8148 -0.5822 0.039 Uiso 1 1 calc R . .
H8B H 0.2079 -0.8765 -0.4861 0.039 Uiso 1 1 calc R . .
H8C H 0.1855 -0.7493 -0.5079 0.039 Uiso 1 1 calc R . .
C9 C 0.13869(14) -0.96599(16) -0.6654(2) 0.0270(4) Uani 1 1 d . . .
H9A H 0.0890 -0.9847 -0.7062 0.041 Uiso 1 1 calc R . .
H9B H 0.1507 -1.0267 -0.6181 0.041 Uiso 1 1 calc R . .
H9C H 0.1873 -0.9548 -0.7101 0.041 Uiso 1 1 calc R . .
C10 C -0.09742(12) -0.82373(19) -0.47002(16) 0.0248(4) Uani 1 1 d . . .
H10 H -0.0356 -0.8395 -0.4739 0.030 Uiso 1 1 calc R . .
C11 C -0.11726(13) -0.7830(2) -0.36049(16) 0.0317(5) Uani 1 1 d . . .
H11A H -0.0908 -0.7106 -0.3494 0.047 Uiso 1 1 calc R . .
H11B H -0.0950 -0.8365 -0.3113 0.047 Uiso 1 1 calc R . .
H11C H -0.1784 -0.7764 -0.3519 0.047 Uiso 1 1 calc R . .
C12 C -0.14486(19) -0.9313(2) -0.4979(2) 0.0409(6) Uani 1 1 d . . .
H12A H -0.2055 -0.9204 -0.4876 0.061 Uiso 1 1 calc R . .
H12B H -0.1251 -0.9921 -0.4546 0.061 Uiso 1 1 calc R . .
H12C H -0.1341 -0.9497 -0.5691 0.061 Uiso 1 1 calc R . .
C13 C -0.20557(10) -0.68433(16) -0.54840(14) 0.0187(3) Uani 1 1 d . . .
H13 H -0.2388 -0.7208 -0.4932 0.022 Uiso 1 1 calc R . .
C14 C -0.20081(15) -0.5583(2) -0.52338(17) 0.0299(4) Uani 1 1 d . . .
H14A H -0.1682 -0.5475 -0.4610 0.045 Uiso 1 1 calc R . .
H14B H -0.2579 -0.5291 -0.5139 0.045 Uiso 1 1 calc R . .
H14C H -0.1733 -0.5191 -0.5794 0.045 Uiso 1 1 calc R . .
C15 C -0.25071(11) -0.7092(2) -0.64995(16) 0.0276(4) Uani 1 1 d . . .
H15A H -0.2223 -0.6693 -0.7050 0.041 Uiso 1 1 calc R . .
H15B H -0.3096 -0.6849 -0.6457 0.041 Uiso 1 1 calc R . .
H15C H -0.2488 -0.7891 -0.6635 0.041 Uiso 1 1 calc R . .
C16 C -0.06019(11) -0.38252(15) -0.73227(14) 0.0169(3) Uani 1 1 d . . .
C17 C -0.00692(12) -0.37932(15) -0.64520(14) 0.0204(3) Uani 1 1 d . . .
H17 H 0.0203 -0.4448 -0.6222 0.024 Uiso 1 1 calc R . .
C18 C 0.00519(13) -0.27714(16) -0.59296(15) 0.0244(3) Uani 1 1 d . . .
H18 H 0.0405 -0.2749 -0.5349 0.029 Uiso 1 1 calc R . .
C19 C -0.03461(13) -0.17953(18) -0.62644(17) 0.0276(4) Uani 1 1 d . . .
H19 H -0.0257 -0.1117 -0.5915 0.033 Uiso 1 1 calc R . .
C20 C -0.08817(12) -0.18280(18) -0.7125(2) 0.0279(4) Uani 1 1 d . . .
H20 H -0.1155 -0.1171 -0.7347 0.033 Uiso 1 1 calc R . .
C21 C -0.10118(12) -0.28420(16) -0.76592(16) 0.0219(3) Uani 1 1 d . . .
H21 H -0.1370 -0.2861 -0.8236 0.026 Uiso 1 1 calc R . .
B1 B -0.11021(13) -0.90438(19) -0.85237(16) 0.0211(4) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1 0.02186(5) 0.01677(5) 0.01439(5) 0.00091(5) -0.00163(6) 0.00303(3)
F1 0.0226(5) 0.0447(8) 0.0620(15) 0.0072(7) -0.0092(7) -0.0100(5)
F2 0.0413(7) 0.0281(6) 0.0278(6) 0.0056(5) -0.0001(5) 0.0056(5)
F3 0.0573(9) 0.0370(9) 0.0365(9) -0.0090(6) 0.0177(8) 0.0029(7)
F4 0.0404(7) 0.0213(6) 0.0280(6) -0.0018(5) -0.0154(5) -0.0031(5)
N1 0.0108(5) 0.0148(6) 0.0183(6) 0.0011(5) 0.0036(4) 0.0007(4)
N2 0.0105(5) 0.0178(6) 0.0165(6) 0.0028(5) 0.0027(4) 0.0015(4)
C1 0.0139(6) 0.0133(7) 0.0166(7) 0.0007(5) 0.0021(5) 0.0013(5)
C2 0.0128(6) 0.0120(6) 0.0151(6) -0.0012(5) 0.0018(5) -0.0012(5)
C3 0.0113(5) 0.0133(7) 0.0135(6) -0.0002(5) 0.0005(5) -0.0006(5)
C4 0.0109(6) 0.0218(8) 0.0187(7) 0.0023(6) 0.0034(5) -0.0016(5)
C5 0.0219(7) 0.0261(10) 0.0296(9) 0.0054(7) 0.0013(7) -0.0098(7)
C6 0.0228(8) 0.0342(10) 0.0191(8) -0.0050(7) 0.0045(6) 0.0021(7)
C7 0.0159(6) 0.0165(7) 0.0229(7) 0.0041(6) 0.0048(6) 0.0033(5)
C8 0.0268(8) 0.0302(10) 0.0212(8) 0.0037(7) -0.0040(7) 0.0060(7)
C9 0.0234(8) 0.0152(8) 0.0425(12) -0.0011(7) 0.0028(8) 0.0045(6)
C10 0.0175(6) 0.0316(10) 0.0253(8) 0.0132(7) 0.0073(6) 0.0072(7)
C11 0.0247(9) 0.0517(14) 0.0185(8) 0.0092(9) -0.0031(7) -0.0066(8)
C12 0.0647(16) 0.0169(10) 0.0412(12) 0.0055(9) 0.0255(12) 0.0035(9)
C13 0.0112(6) 0.0254(8) 0.0195(7) 0.0024(6) 0.0033(5) 0.0046(5)
C14 0.0357(10) 0.0269(10) 0.0270(10) -0.0018(8) 0.0072(8) 0.0141(8)
C15 0.0145(7) 0.0432(12) 0.0252(9) 0.0032(8) -0.0027(6) -0.0020(7)
C16 0.0169(6) 0.0152(7) 0.0187(7) 0.0018(5) 0.0031(5) 0.0011(5)
C17 0.0233(7) 0.0181(8) 0.0198(8) 0.0004(6) 0.0013(6) 0.0008(6)
C18 0.0274(8) 0.0249(9) 0.0208(8) -0.0059(6) 0.0059(6) -0.0053(7)
C19 0.0271(8) 0.0198(9) 0.0359(10) -0.0069(7) 0.0131(8) -0.0057(7)
C20 0.0257(8) 0.0153(8) 0.0427(12) 0.0014(8) 0.0101(8) 0.0035(6)
C21 0.0197(7) 0.0175(8) 0.0285(9) 0.0054(7) 0.0034(6) 0.0026(6)
B1 0.0206(8) 0.0226(10) 0.0200(8) -0.0023(6) -0.0003(6) -0.0023(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.0706(16) . ?
Te1 C16 2.1163(18) . ?
F1 B1 1.387(2) . ?
F2 B1 1.406(3) . ?
F3 B1 1.384(3) . ?
F4 B1 1.390(2) . ?
N1 C2 1.3077(19) . ?
N1 C4 1.486(2) . ?
N1 C7 1.485(2) . ?
N2 C3 1.3083(19) . ?
N2 C10 1.481(2) . ?
N2 C13 1.493(2) . ?
C1 C2 1.380(2) . ?
C1 C3 1.382(2) . ?
C2 C3 1.415(2) . ?
C4 C5 1.520(3) . ?
C4 C6 1.520(3) . ?
C7 C8 1.521(3) . ?
C7 C9 1.521(3) . ?
C10 C11 1.526(3) . ?
C10 C12 1.512(4) . ?
C13 C14 1.524(3) . ?
C13 C15 1.516(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.394(2) . ?
C17 C18 1.395(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.396(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 C16 94.99(6) . . ?
C2 N1 C4 118.75(14) . . ?
C2 N1 C7 121.92(13) . . ?
C7 N1 C4 119.26(13) . . ?
C3 N2 C10 121.60(14) . . ?
C3 N2 C13 119.18(14) . . ?
C10 N2 C13 118.92(13) . . ?
C2 C1 Te1 147.82(12) . . ?
C2 C1 C3 61.64(11) . . ?
C3 C1 Te1 149.61(12) . . ?
N1 C2 C1 149.86(16) . . ?
N1 C2 C3 150.88(16) . . ?
C1 C2 C3 59.26(11) . . ?
N2 C3 C1 149.96(15) . . ?
N2 C3 C2 150.93(16) . . ?
C1 C3 C2 59.10(11) . . ?
N1 C4 C5 110.50(15) . . ?
N1 C4 C6 111.37(13) . . ?
C5 C4 C6 112.16(16) . . ?
N1 C7 C8 110.18(15) . . ?
N1 C7 C9 111.17(16) . . ?
C8 C7 C9 112.82(15) . . ?
N2 C10 C11 110.71(17) . . ?
N2 C10 C12 109.74(18) . . ?
C12 C10 C11 112.77(17) . . ?
N2 C13 C14 109.77(15) . . ?
N2 C13 C15 111.15(14) . . ?
C15 C13 C14 113.26(17) . . ?
C17 C16 Te1 122.59(13) . . ?
C21 C16 Te1 117.42(13) . . ?
C21 C16 C17 119.95(17) . . ?
C18 C17 C16 119.51(17) . . ?
C19 C18 C17 120.75(19) . . ?
C18 C19 C20 119.78(19) . . ?
C19 C20 C21 120.38(19) . . ?
C16 C21 C20 119.62(19) . . ?
F1 B1 F2 109.93(17) . . ?
F1 B1 F4 108.71(17) . . ?
F3 B1 F1 110.18(19) . . ?
F3 B1 F2 109.71(17) . . ?
F3 B1 F4 108.94(18) . . ?
F4 B1 F2 109.35(16) . . ?

_iucr_refine_instructions_details 
;
TITL 7808sadabs in Pca21 #29
CELL 0.71073 15.5383 11.8089 12.917 90 90 90
ZERR 4 0.0011 0.0006 0.0002 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,+Y,0.5+Z
SYMM 0.5+X,-Y,+Z

SFAC C H B N F Te Cl
UNIT 84 132 4 8 16 4 1

L.S. 10
PLAN 20
REM reset to Pca21 #29
BOND
fmap 2
acta 55
REM <HKL>Y:/7808/7808sadabs.hkl</HKL>

WGHT 0.034500 0.339500
FVAR 0.16065
TE1 6 -0.078477 -0.531163 -0.821120 11.00000 0.02186 0.01677 =
0.01439 0.00091 -0.00163 0.00303
F1 5 -0.187330 -0.962123 -0.840548 11.00000 0.02260 0.04468 =
0.06202 0.00722 -0.00920 -0.00998
F2 5 -0.126324 -0.792032 -0.882721 11.00000 0.04134 0.02808 =
0.02778 0.00555 -0.00007 0.00555
F3 5 -0.059471 -0.957456 -0.925906 11.00000 0.05734 0.03705 =
0.03646 -0.00904 0.01768 0.00294
F4 5 -0.066963 -0.904529 -0.758195 11.00000 0.04041 0.02130 =
0.02803 -0.00184 -0.01537 -0.00312
N1 4 0.094587 -0.764436 -0.674628 11.00000 0.01079 0.01476 =
0.01830 0.00107 0.00360 0.00075
N2 4 -0.117352 -0.734301 -0.546739 11.00000 0.01054 0.01784 =
0.01655 0.00279 0.00269 0.00145
C1 1 -0.041376 -0.640955 -0.704375 11.00000 0.01394 0.01334 =
0.01658 0.00072 0.00208 0.00133
C2 1 0.018733 -0.717080 -0.667668 11.00000 0.01278 0.01204 =
0.01510 -0.00124 0.00181 -0.00122
C3 1 -0.062358 -0.705688 -0.618842 11.00000 0.01134 0.01326 =
0.01353 -0.00025 0.00049 -0.00058
C4 1 0.153796 -0.727037 -0.758214 11.00000 0.01089 0.02183 =
0.01867 0.00226 0.00336 -0.00164
AFIX 13
H4 2 0.206954 -0.771116 -0.751645 11.00000 -1.20000
AFIX 0
C5 1 0.177123 -0.602942 -0.744604 11.00000 0.02186 0.02607 =
0.02962 0.00542 0.00133 -0.00976
AFIX 137
H5A 2 0.125778 -0.557806 -0.747059 11.00000 -1.50000
H5B 2 0.215303 -0.580103 -0.799176 11.00000 -1.50000
H5C 2 0.205021 -0.592529 -0.678979 11.00000 -1.50000
AFIX 0
C6 1 0.116340 -0.751236 -0.864675 11.00000 0.02280 0.03422 =
0.01906 -0.00504 0.00449 0.00209
AFIX 137
H6A 2 0.097938 -0.828757 -0.867968 11.00000 -1.50000
H6B 2 0.159420 -0.737889 -0.916532 11.00000 -1.50000
H6C 2 0.068012 -0.702342 -0.876749 11.00000 -1.50000
AFIX 0
C7 1 0.121364 -0.857945 -0.604822 11.00000 0.01591 0.01649 =
0.02291 0.00409 0.00476 0.00329
AFIX 13
H7 2 0.073313 -0.873192 -0.557699 11.00000 -1.20000
AFIX 0
C8 1 0.197681 -0.821245 -0.539202 11.00000 0.02685 0.03019 =
0.02124 0.00365 -0.00405 0.00600
AFIX 137
H8A 2 0.247835 -0.814754 -0.582196 11.00000 -1.50000
H8B 2 0.207896 -0.876522 -0.486109 11.00000 -1.50000
H8C 2 0.185491 -0.749291 -0.507875 11.00000 -1.50000
AFIX 0
C9 1 0.138690 -0.965987 -0.665388 11.00000 0.02339 0.01517 =
0.04252 -0.00112 0.00282 0.00451
AFIX 137
H9A 2 0.089041 -0.984713 -0.706174 11.00000 -1.50000
H9B 2 0.150688 -1.026675 -0.618092 11.00000 -1.50000
H9C 2 0.187278 -0.954781 -0.710136 11.00000 -1.50000
AFIX 0
C10 1 -0.097421 -0.823725 -0.470016 11.00000 0.01748 0.03159 =
0.02529 0.01319 0.00725 0.00721
AFIX 13
H10 2 -0.035586 -0.839498 -0.473942 11.00000 -1.20000
AFIX 0
C11 1 -0.117257 -0.783019 -0.360493 11.00000 0.02475 0.05170 =
0.01853 0.00924 -0.00307 -0.00659
AFIX 137
H11A 2 -0.090814 -0.710564 -0.349354 11.00000 -1.50000
H11B 2 -0.095025 -0.836513 -0.311334 11.00000 -1.50000
H11C 2 -0.178414 -0.776365 -0.351872 11.00000 -1.50000
AFIX 0
C12 1 -0.144858 -0.931291 -0.497890 11.00000 0.06471 0.01689 =
0.04117 0.00549 0.02554 0.00350
AFIX 137
H12A 2 -0.205489 -0.920438 -0.487619 11.00000 -1.50000
H12B 2 -0.125090 -0.992056 -0.454624 11.00000 -1.50000
H12C 2 -0.134111 -0.949669 -0.569123 11.00000 -1.50000
AFIX 0
C13 1 -0.205569 -0.684330 -0.548401 11.00000 0.01120 0.02539 =
0.01955 0.00240 0.00331 0.00461
AFIX 13
H13 2 -0.238827 -0.720784 -0.493222 11.00000 -1.20000
AFIX 0
C14 1 -0.200808 -0.558331 -0.523383 11.00000 0.03569 0.02688 =
0.02700 -0.00184 0.00718 0.01410
AFIX 137
H14A 2 -0.168194 -0.547513 -0.461040 11.00000 -1.50000
H14B 2 -0.257914 -0.529078 -0.513930 11.00000 -1.50000
H14C 2 -0.173316 -0.519053 -0.579423 11.00000 -1.50000
AFIX 0
C15 1 -0.250713 -0.709198 -0.649953 11.00000 0.01448 0.04321 =
0.02523 0.00316 -0.00271 -0.00199
AFIX 137
H15A 2 -0.222334 -0.669339 -0.705001 11.00000 -1.50000
H15B 2 -0.309565 -0.684899 -0.645703 11.00000 -1.50000
H15C 2 -0.248821 -0.789102 -0.663451 11.00000 -1.50000
AFIX 0
C16 1 -0.060192 -0.382522 -0.732269 11.00000 0.01692 0.01520 =
0.01866 0.00181 0.00315 0.00111
C17 1 -0.006916 -0.379324 -0.645198 11.00000 0.02326 0.01805 =
0.01984 0.00036 0.00134 0.00080
AFIX 43
H17 2 0.020279 -0.444822 -0.622221 11.00000 -1.20000
AFIX 0
C18 1 0.005191 -0.277141 -0.592965 11.00000 0.02737 0.02491 =
0.02084 -0.00593 0.00593 -0.00531
AFIX 43
H18 2 0.040531 -0.274895 -0.534893 11.00000 -1.20000
AFIX 0
C19 1 -0.034611 -0.179526 -0.626438 11.00000 0.02710 0.01979 =
0.03594 -0.00691 0.01308 -0.00568
AFIX 43
H19 2 -0.025662 -0.111666 -0.591523 11.00000 -1.20000
AFIX 0
C20 1 -0.088173 -0.182800 -0.712540 11.00000 0.02572 0.01534 =
0.04266 0.00143 0.01014 0.00350
AFIX 43
H20 2 -0.115512 -0.117086 -0.734741 11.00000 -1.20000
AFIX 0
C21 1 -0.101178 -0.284198 -0.765915 11.00000 0.01968 0.01748 =
0.02851 0.00545 0.00344 0.00257
AFIX 43
H21 2 -0.136982 -0.286111 -0.823583 11.00000 -1.20000
AFIX 0

B1 3 -0.110214 -0.904379 -0.852368 11.00000 0.02065 0.02262 =
0.02002 -0.00230 -0.00025 -0.00227
HKLF 4

REM 7808sadabs in Pca21 #29
REM R1 = 0.0243 for 8431 Fo > 4sig(Fo) and 0.0289 for all 8977 data
REM 270 parameters refined using 1 restraints

END

WGHT 0.0345 0.3395
REM Highest difference peak 0.679, deepest hole -1.646, 1-sigma level 0.236
Q1 1 0.1365 -0.7374 -0.8167 11.00000 0.05 0.68
Q2 1 -0.1268 -0.7876 -0.3383 11.00000 0.05 0.64
Q3 1 -0.1037 -0.8744 -0.3196 11.00000 0.05 0.61
Q4 1 0.1249 -0.8621 -0.8170 11.00000 0.05 0.57
Q5 1 -0.1028 -0.8334 -0.3769 11.00000 0.05 0.56
Q6 1 0.1244 -1.1192 -0.5158 11.00000 0.05 0.56
Q7 1 -0.1573 -0.8457 -1.0120 11.00000 0.05 0.56
Q8 1 0.0853 -0.2821 -0.5080 11.00000 0.05 0.55
Q9 1 0.1285 -0.9606 -0.5061 11.00000 0.05 0.54
Q10 1 -0.1095 -0.6511 -0.3597 11.00000 0.05 0.54
Q11 1 0.1269 -0.2484 -0.5199 11.00000 0.05 0.54
Q12 1 -0.0931 -0.8632 -1.0048 11.00000 0.05 0.53
Q13 1 -0.1346 -0.6964 -0.3257 11.00000 0.05 0.52
Q14 1 -0.1004 -0.5796 -0.3721 11.00000 0.05 0.52
Q15 1 0.1459 -1.0331 -0.5104 11.00000 0.05 0.52
Q16 1 -0.1477 -0.5815 -0.3633 11.00000 0.05 0.51
Q17 1 -0.1476 -0.9155 -0.3203 11.00000 0.05 0.51
Q18 1 -0.3604 -0.5736 -0.4781 11.00000 0.05 0.51
Q19 1 0.0843 -0.9299 -0.8176 11.00000 0.05 0.51
Q20 1 -0.1447 -0.7228 -0.9843 11.00000 0.05 0.51
;