# Compound Complex 3 
#===================================================================
data_global

_audit_update_record
;
2007-04-30 # Formatted by publCIF
;
#===================================================================
# 1. SUBMISSION DETAILS
#===================================================================

# Name and address of author for X-ray correspondence
_publ_contact_author_name
;
       Prof. Dr. Karl Wilhelm T\"ornroos
;
_publ_contact_author_address
;
       Department of Chemistry,
       University of Bergen,
       Allegaten 41,
       N-5007 Bergen,
       Norway.

;
_publ_contact_author_email   'karl.tornroos@uib.no'
_publ_contact_author_fax     '+47 55 58 3552'
_publ_contact_author_phone   '+47 55 58 9490'

_publ_requested_journal              'Angewandte Chemie'
_publ_section_title
;
The First Imidazolium-Substituted Metal Alkylidene
;
loop_
_publ_author_name
_publ_author_address
'Giovanni, Occhipinti'
;    
Department of Chemistry
University of Bergen
All\'egaten 41
5007 Bergen
Norway
;
'Hans-Ren\'e, Bj\/orsvik'  
;    
Department of Chemistry
University of Bergen
All\'egaten 41
5007 Bergen
Norway
; 
'Karl Wilhelm, T\"ornroos'  
;    
Department of Chemistry
University of Bergen
All\'egaten 41
5007 Bergen
Norway
;
'Alois F\"urstner'
;
Max-Planck-Institut f\"ur Kohlenforschung
D-45470 M\"ulheim/Ruhr
Germany
;
'Vidar R., Jensen'  
;    
Department of Chemistry
University of Bergen
All\'egaten 41
5007 Bergen
Norway
;

#Project name Occhi8 Prepared by KWT April 2007  
# 
data_Complex3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          
 'C48 H48 N6 O7 Ru' 
_chemical_formula_sum 
 'C48 H48 N6 O7 Ru' 
_chemical_formula_weight          921.99 
 
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' 
 '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' 
 'Ru'  'Ru'  -1.2594   0.8363 
 '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/n'
_symmetry_space_group_name_HALL   '-P 2yn'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    14.4807(10) 
_cell_length_b                    15.9232(11) 
_cell_length_c                    20.1442(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  110.2520(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4357.7(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     123(2) 
_cell_measurement_reflns_used     14413 
_cell_measurement_theta_min       2.48 
_cell_measurement_theta_max       25.04 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             'pale green' 
_exptl_crystal_size_max           0.150 
_exptl_crystal_size_mid           0.084 
_exptl_crystal_size_min           0.016 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.405 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1912 
_exptl_absorpt_coefficient_mu     0.419 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.95352 
_exptl_absorpt_correction_T_max   0.99330 
_exptl_absorpt_process_details    
;
Bruker AXS (2003). SHELXTL. Version 6.14. 
Bruker AXS Inc., Madison, Wisconsin, USA. 
;  
 
_exptl_special_details 
; 
 The crystal was very small and produced only very limited scattering
 albeit of good Bragg profile quality. R(int) is 17%.  
 The data were integrated to 0.84 Angstroem. Hence the data quality is 
 limited and e.g. anistropic refinement not entirely good. Cf. 
 cif item _refine_special_details
; 
 
_diffrn_ambient_temperature       123(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-AXS SMART 2K CCD' 
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  '48 \um' 
_diffrn_standards_number          360 
_diffrn_standards_interval_count   1
_diffrn_standards_interval_time   '44 h' 
_diffrn_standards_decay_%         0 
_diffrn_reflns_number             46204 
_diffrn_reflns_av_R_equivalents   0.1722 
_diffrn_reflns_av_sigmaI/netI     0.1139 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.51 
_diffrn_reflns_theta_max          25.05 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              25.05 
_diffrn_measured_fraction_theta_full   1.000
_reflns_number_total              7709 
_reflns_number_gt                 5203 
_reflns_threshold_expression      I>2\s(I) 
 
_computing_data_collection        
;
Bruker (1999). SMART, version 5.059, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_cell_refinement        
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_data_reduction         
;
Bruker (2001). SAINT, version 6.02a, Bruker AXS Inc., Madison, 
Wisconsin, USA.
;
_computing_structure_solution
;     
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
G\"ottingen, Germany. 
;
_computing_structure_refinement   
;
Sheldrick, G. M. (1997). SHELXS97 and SHELXL97. University of 
G\"ottingen, Germany.
;
_computing_molecular_graphics     
;
Brandenburg, K. (2005). DIAMOND. Version 3.1. Crystal Impact GbR, Bonn, 
Germany.
;
_computing_publication_material   
;
Bruker AXS (2003). SHELXTL. Version 6.14. Bruker AXS Inc., Madison, 
Wisconsin, USA.
; 

 
_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. 

 All H-atoms were geometrically fixed (AFIX 13, 23 and 33) and the H-atoms 
 given a U(iso) 1.20 (AFIX 13, 23) and 1.5 (AFIX 33) times that of the 
 respective pivot atoms. 

 Due to the poor observations to parameter ratio, the methyl groups were
 NOT subjected to fitting using Fourier minimization, but AFIX 33 used instead. 
 This produces alerts in checkCIF report (380) on short H---H distances within 
 the structure, due to not optimally rotated (positioned) CH~3~ group H-atoms. 

 Atom C30 would not respond to anisotropic refinement and was thus kept 
 isotropic. 

 The largest positive residual density (1.13 e/Angstroem^3^) is located 
 1.09 Angstroem from atom Ru1. The largest negative residual density 
 (-1.23 e/Angstroem^3^) is located 1.06 Angstroem from atom C40.
; 
 
_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^)+(0.0443P)^2^+23.5811P] 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          7709 
_refine_ls_number_parameters      554 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1326 
_refine_ls_R_factor_gt            0.0819 
_refine_ls_wR_factor_ref          0.1689 
_refine_ls_wR_factor_gt           0.1535 
_refine_ls_goodness_of_fit_ref    1.099 
_refine_ls_restrained_S_all       1.099 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000  
_refine_diff_density_max    1.130 
_refine_diff_density_min   -1.227 
_refine_diff_density_rms    0.122 
 
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 
Ru1 Ru 0.94327(4) 0.79697(3) 0.22825(3) 0.01440(16) Uani 1 1 d . . . 
O1 O 0.8227(3) 0.9051(3) 0.1928(2) 0.0207(11) Uani 1 1 d . . . 
C1 C 1.0127(5) 0.8899(5) 0.2742(4) 0.0210(16) Uani 1 1 d . . . 
H1A H 1.0817 0.8858 0.2985 0.025 Uiso 1 1 calc R . . 
N1 N 0.9863(4) 0.8773(4) 0.0982(3) 0.0226(14) Uani 1 1 d . . . 
N2 N 0.9970(4) 0.7428(4) 0.1011(3) 0.0233(15) Uani 1 1 d . . . 
O2 O 0.8409(3) 0.6961(3) 0.1665(2) 0.0234(11) Uani 1 1 d . . . 
C2 C 0.9630(5) 0.9692(4) 0.2738(3) 0.0166(15) Uani 1 1 d . . . 
O3 O 0.8672(3) 0.7817(3) 0.2985(2) 0.0219(12) Uani 1 1 d . . . 
C3 C 1.0109(6) 1.0392(5) 0.3137(4) 0.0278(18) Uani 1 1 d . . . 
H3A H 1.0780 1.0350 0.3431 0.033 Uiso 1 1 calc R . . 
N3 N 0.7870(5) 0.4313(4) -0.0212(3) 0.0243(15) Uani 1 1 d . . . 
N4 N 1.1513(4) 0.7141(3) 0.2976(3) 0.0187(13) Uani 1 1 d . . . 
C4 C 0.9602(7) 1.1149(5) 0.3104(4) 0.033(2) Uani 1 1 d . . . 
H4A H 0.9917 1.1619 0.3381 0.039 Uiso 1 1 calc R . . 
O4 O 0.8598(4) 0.4055(3) -0.0334(3) 0.0368(14) Uani 1 1 d . . . 
N5 N 1.0309(4) 0.6430(3) 0.3081(3) 0.0182(13) Uani 1 1 d . . . 
O5 O 0.7032(4) 0.4003(3) -0.0479(3) 0.0339(14) Uani 1 1 d . . . 
C5 C 0.8646(6) 1.1195(5) 0.2664(4) 0.0308(19) Uani 1 1 d . . . 
H5A H 0.8303 1.1712 0.2627 0.037 Uiso 1 1 calc R . . 
N6 N 0.9203(5) 0.6267(5) 0.5550(3) 0.0343(17) Uani 1 1 d . . . 
C6 C 0.8165(6) 1.0524(5) 0.2276(4) 0.0263(18) Uani 1 1 d . . . 
H6A H 0.7497 1.0579 0.1977 0.032 Uiso 1 1 calc R . . 
O6 O 0.9461(4) 0.5531(4) 0.5633(3) 0.0353(14) Uani 1 1 d . . . 
O7 O 0.9075(6) 0.6680(4) 0.6021(3) 0.064(2) Uani 1 1 d . . . 
C7 C 0.8644(5) 0.9766(4) 0.2315(4) 0.0214(17) Uani 1 1 d . . . 
C8 C 0.7138(5) 0.9005(5) 0.1649(4) 0.0272(18) Uani 1 1 d . . . 
H8A H 0.6878 0.9525 0.1369 0.033 Uiso 1 1 calc R . . 
C9 C 0.6730(6) 0.8953(5) 0.2242(4) 0.036(2) Uani 1 1 d . . . 
H9A H 0.6936 0.9449 0.2546 0.054 Uiso 1 1 calc R . . 
H9B H 0.6980 0.8446 0.2522 0.054 Uiso 1 1 calc R . . 
H9C H 0.6010 0.8931 0.2044 0.054 Uiso 1 1 calc R . . 
C10 C 0.6852(6) 0.8262(5) 0.1159(5) 0.040(2) Uani 1 1 d . . . 
H10A H 0.7134 0.8324 0.0783 0.061 Uiso 1 1 calc R . . 
H10B H 0.6133 0.8232 0.0948 0.061 Uiso 1 1 calc R . . 
H10C H 0.7103 0.7746 0.1425 0.061 Uiso 1 1 calc R . . 
C11 C 0.9823(5) 0.8093(4) 0.1390(4) 0.0189(16) Uani 1 1 d . . . 
C12 C 1.0007(6) 0.8512(5) 0.0364(4) 0.0295(19) Uani 1 1 d . . . 
H12A H 1.0057 0.8865 -0.0002 0.035 Uiso 1 1 calc R . . 
C13 C 1.0062(5) 0.7677(5) 0.0381(4) 0.0247(18) Uani 1 1 d . . . 
H13A H 1.0149 0.7323 0.0028 0.030 Uiso 1 1 calc R . . 
C14 C 1.0003(5) 0.6533(4) 0.1215(4) 0.0180(16) Uani 1 1 d . . . 
H14A H 1.0464 0.6232 0.1032 0.022 Uiso 1 1 calc R . . 
H14B H 1.0264 0.6491 0.1737 0.022 Uiso 1 1 calc R . . 
C15 C 0.9033(5) 0.6115(4) 0.0946(3) 0.0160(15) Uani 1 1 d . . . 
C16 C 0.8892(5) 0.5439(4) 0.0494(4) 0.0209(16) Uani 1 1 d . . . 
H16A H 0.9408 0.5259 0.0338 0.025 Uiso 1 1 calc R . . 
C17 C 0.7989(5) 0.5020(4) 0.0266(4) 0.0197(16) Uani 1 1 d . . . 
C18 C 0.7231(5) 0.5256(4) 0.0501(4) 0.0232(17) Uani 1 1 d . . . 
H18A H 0.6626 0.4957 0.0347 0.028 Uiso 1 1 calc R . . 
C19 C 0.7359(5) 0.5918(5) 0.0951(4) 0.0246(17) Uani 1 1 d . . . 
H19A H 0.6831 0.6089 0.1098 0.030 Uiso 1 1 calc R . . 
C20 C 0.8267(5) 0.6362(4) 0.1207(3) 0.0189(16) Uani 1 1 d . . . 
C21 C 0.9706(5) 0.9657(4) 0.1073(4) 0.0210(17) Uani 1 1 d . . . 
C22 C 1.0482(5) 1.0134(4) 0.1509(4) 0.0204(16) Uani 1 1 d . . . 
C23 C 1.0317(5) 1.0983(4) 0.1560(4) 0.0229(17) Uani 1 1 d . . . 
H23A H 1.0841 1.1318 0.1856 0.027 Uiso 1 1 calc R . . 
C24 C 0.9424(6) 1.1371(4) 0.1200(4) 0.0215(17) Uani 1 1 d . . . 
C25 C 0.8669(5) 1.0870(5) 0.0756(4) 0.0238(17) Uani 1 1 d . . . 
H25A H 0.8053 1.1121 0.0502 0.029 Uiso 1 1 calc R . . 
C26 C 0.8795(5) 1.0010(5) 0.0676(4) 0.0225(17) Uani 1 1 d . . . 
C27 C 1.1465(5) 0.9757(5) 0.1879(4) 0.0303(19) Uani 1 1 d . . . 
H27A H 1.1912 1.0190 0.2160 0.045 Uiso 1 1 calc R . . 
H27B H 1.1728 0.9529 0.1529 0.045 Uiso 1 1 calc R . . 
H27C H 1.1403 0.9306 0.2191 0.045 Uiso 1 1 calc R . . 
C28 C 0.9233(6) 1.2294(4) 0.1282(4) 0.033(2) Uani 1 1 d . . . 
H28A H 0.9831 1.2556 0.1608 0.050 Uiso 1 1 calc R . . 
H28B H 0.8697 1.2353 0.1471 0.050 Uiso 1 1 calc R . . 
H28C H 0.9048 1.2571 0.0820 0.050 Uiso 1 1 calc R . . 
C29 C 0.7984(6) 0.9510(5) 0.0149(4) 0.036(2) Uani 1 1 d . . . 
H29A H 0.7414 0.9874 -0.0069 0.055 Uiso 1 1 calc R . . 
H29B H 0.7794 0.9044 0.0393 0.055 Uiso 1 1 calc R . . 
H29C H 0.8218 0.9287 -0.0218 0.055 Uiso 1 1 calc R . . 
C30 C 1.0503(5) 0.7166(4) 0.2793(3) 0.0149(15) Uiso 1 1 d . . . 
C31 C 1.1897(5) 0.6416(4) 0.3369(4) 0.0217(17) Uani 1 1 d . . . 
H31A H 1.2573 0.6263 0.3554 0.026 Uiso 1 1 calc R . . 
C32 C 1.1155(5) 0.5982(5) 0.3436(4) 0.0243(17) Uani 1 1 d . . . 
H32A H 1.1195 0.5465 0.3680 0.029 Uiso 1 1 calc R . . 
C33 C 0.9356(5) 0.6162(4) 0.3121(4) 0.0189(16) Uani 1 1 d . . . 
H33A H 0.9365 0.5548 0.3201 0.023 Uiso 1 1 calc R . . 
H33B H 0.8825 0.6287 0.2667 0.023 Uiso 1 1 calc R . . 
C34 C 0.9153(5) 0.6616(4) 0.3718(4) 0.0177(16) Uani 1 1 d . . . 
C35 C 0.9286(5) 0.6222(4) 0.4363(4) 0.0205(16) Uani 1 1 d . . . 
H35A H 0.9516 0.5660 0.4445 0.025 Uiso 1 1 calc R . . 
C36 C 0.9074(5) 0.6669(5) 0.4880(4) 0.0231(17) Uani 1 1 d . . . 
C37 C 0.8733(6) 0.7496(5) 0.4776(4) 0.0304(19) Uani 1 1 d . . . 
H37A H 0.8589 0.7791 0.5138 0.036 Uiso 1 1 calc R . . 
C38 C 0.8612(5) 0.7874(5) 0.4135(4) 0.0273(18) Uani 1 1 d . . . 
H38A H 0.8386 0.8439 0.4060 0.033 Uiso 1 1 calc R . . 
C39 C 0.8813(5) 0.7452(5) 0.3594(4) 0.0209(17) Uani 1 1 d . . . 
C40 C 1.2197(5) 0.7765(4) 0.2939(3) 0.0143(15) Uani 1 1 d . . . 
C41 C 1.2560(5) 0.8319(5) 0.3508(4) 0.0209(17) Uani 1 1 d . . . 
C42 C 1.3301(5) 0.8879(5) 0.3515(4) 0.0235(17) Uani 1 1 d . . . 
H42A H 1.3533 0.9271 0.3892 0.028 Uiso 1 1 calc R . . 
C43 C 1.3705(5) 0.8879(4) 0.2989(4) 0.0205(16) Uani 1 1 d . . . 
C44 C 1.3363(5) 0.8295(4) 0.2448(4) 0.0201(16) Uani 1 1 d . . . 
H44A H 1.3644 0.8290 0.2086 0.024 Uiso 1 1 calc R . . 
C45 C 1.2630(5) 0.7717(4) 0.2412(4) 0.0195(16) Uani 1 1 d . . . 
C46 C 1.2209(6) 0.8254(5) 0.4136(4) 0.034(2) Uani 1 1 d . . . 
H46A H 1.2534 0.8686 0.4485 0.050 Uiso 1 1 calc R . . 
H46B H 1.2373 0.7697 0.4353 0.050 Uiso 1 1 calc R . . 
H46D H 1.1495 0.8336 0.3975 0.050 Uiso 1 1 calc R . . 
C47 C 1.4505(6) 0.9486(5) 0.2991(5) 0.034(2) Uani 1 1 d . . . 
H47A H 1.4659 0.9853 0.3405 0.051 Uiso 1 1 calc R . . 
H47D H 1.4280 0.9826 0.2559 0.051 Uiso 1 1 calc R . . 
H47B H 1.5095 0.9172 0.3009 0.051 Uiso 1 1 calc R . . 
C48 C 1.2368(5) 0.7054(5) 0.1842(4) 0.0283(17) Uani 1 1 d . . . 
H48D H 1.2757 0.7141 0.1535 0.042 Uiso 1 1 calc R . . 
H48A H 1.1666 0.7093 0.1560 0.042 Uiso 1 1 calc R . . 
H48B H 1.2511 0.6497 0.2061 0.042 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 
Ru1 0.0186(3) 0.0143(3) 0.0129(3) -0.0002(3) 0.0089(2) 0.0000(3) 
O1 0.022(3) 0.022(3) 0.020(3) -0.001(2) 0.011(2) -0.003(2) 
C1 0.018(4) 0.033(4) 0.017(4) 0.000(3) 0.012(3) 0.004(3) 
N1 0.040(4) 0.017(3) 0.020(3) 0.000(3) 0.022(3) 0.001(3) 
N2 0.027(4) 0.029(4) 0.018(3) -0.006(3) 0.013(3) -0.006(3) 
O2 0.028(3) 0.028(3) 0.017(3) -0.001(2) 0.012(2) -0.003(2) 
C2 0.024(4) 0.018(4) 0.013(4) -0.004(3) 0.013(3) 0.000(3) 
O3 0.027(3) 0.021(3) 0.021(3) 0.003(2) 0.013(2) 0.002(2) 
C3 0.034(5) 0.028(4) 0.023(4) -0.004(3) 0.013(4) -0.002(4) 
N3 0.037(4) 0.021(3) 0.018(3) -0.005(3) 0.014(3) -0.006(3) 
N4 0.026(3) 0.014(3) 0.020(3) -0.001(3) 0.013(3) 0.002(3) 
C4 0.062(6) 0.020(4) 0.029(5) -0.008(4) 0.031(5) -0.008(4) 
O4 0.039(3) 0.035(3) 0.043(4) -0.020(3) 0.022(3) -0.004(3) 
N5 0.026(3) 0.015(3) 0.017(3) 0.000(2) 0.011(3) -0.003(3) 
O5 0.039(3) 0.033(3) 0.028(3) -0.009(3) 0.009(3) -0.014(3) 
C5 0.052(6) 0.018(4) 0.034(5) 0.000(4) 0.029(4) 0.006(4) 
N6 0.043(4) 0.040(5) 0.023(4) 0.007(3) 0.016(3) 0.010(4) 
C6 0.035(5) 0.026(4) 0.026(4) 0.007(3) 0.020(4) 0.009(4) 
O6 0.051(4) 0.035(3) 0.025(3) 0.012(3) 0.019(3) 0.004(3) 
O7 0.108(6) 0.070(5) 0.034(4) 0.018(3) 0.048(4) 0.034(4) 
C7 0.033(5) 0.021(4) 0.020(4) 0.000(3) 0.023(4) 0.002(3) 
C8 0.018(4) 0.028(4) 0.038(5) -0.001(4) 0.012(4) 0.006(3) 
C9 0.027(5) 0.035(5) 0.051(6) 0.018(4) 0.021(4) 0.007(4) 
C10 0.021(4) 0.048(6) 0.052(6) -0.007(4) 0.012(4) -0.006(4) 
C11 0.018(4) 0.015(4) 0.021(4) -0.004(3) 0.004(3) 0.000(3) 
C12 0.048(5) 0.024(4) 0.025(4) 0.007(3) 0.023(4) 0.000(4) 
C13 0.036(5) 0.027(4) 0.017(4) -0.003(3) 0.019(4) -0.003(3) 
C14 0.024(4) 0.019(4) 0.009(4) -0.004(3) 0.003(3) 0.004(3) 
C15 0.020(4) 0.012(3) 0.014(4) 0.001(3) 0.003(3) 0.006(3) 
C16 0.029(4) 0.020(4) 0.015(4) 0.001(3) 0.008(3) 0.005(3) 
C17 0.029(4) 0.016(4) 0.016(4) -0.003(3) 0.010(3) -0.005(3) 
C18 0.030(4) 0.021(4) 0.021(4) 0.001(3) 0.013(3) -0.010(3) 
C19 0.026(4) 0.025(4) 0.026(4) -0.001(3) 0.013(3) 0.002(3) 
C20 0.021(4) 0.021(4) 0.009(4) -0.003(3) -0.003(3) 0.002(3) 
C21 0.031(4) 0.020(4) 0.015(4) 0.002(3) 0.012(3) 0.000(3) 
C22 0.026(4) 0.023(4) 0.014(4) 0.002(3) 0.009(3) -0.004(3) 
C23 0.027(4) 0.024(4) 0.019(4) -0.004(3) 0.009(3) -0.011(3) 
C24 0.036(5) 0.017(4) 0.022(4) 0.001(3) 0.024(4) 0.000(3) 
C25 0.019(4) 0.033(5) 0.023(4) 0.004(3) 0.013(3) 0.003(3) 
C26 0.030(4) 0.027(4) 0.015(4) 0.000(3) 0.012(3) -0.011(3) 
C27 0.029(4) 0.017(4) 0.045(5) 0.007(4) 0.012(4) -0.004(3) 
C28 0.057(6) 0.017(4) 0.035(5) 0.006(3) 0.028(4) -0.001(4) 
C29 0.041(5) 0.040(5) 0.023(5) -0.002(4) 0.004(4) -0.015(4) 
C31 0.027(4) 0.013(4) 0.025(4) 0.005(3) 0.009(3) 0.003(3) 
C32 0.030(4) 0.027(4) 0.018(4) 0.003(3) 0.011(3) 0.006(4) 
C33 0.020(4) 0.019(4) 0.022(4) -0.003(3) 0.013(3) -0.003(3) 
C34 0.014(4) 0.022(4) 0.015(4) 0.002(3) 0.003(3) -0.003(3) 
C35 0.023(4) 0.016(4) 0.025(4) 0.002(3) 0.010(3) -0.001(3) 
C36 0.021(4) 0.034(4) 0.018(4) 0.006(3) 0.012(3) 0.002(3) 
C37 0.034(5) 0.037(5) 0.021(4) 0.000(4) 0.012(4) 0.006(4) 
C38 0.035(4) 0.026(4) 0.025(4) 0.008(4) 0.015(3) 0.014(4) 
C39 0.021(4) 0.022(4) 0.023(4) -0.003(3) 0.012(3) 0.003(3) 
C40 0.022(4) 0.010(4) 0.014(4) 0.002(3) 0.009(3) 0.005(3) 
C41 0.017(4) 0.037(4) 0.013(4) -0.002(3) 0.009(3) 0.007(3) 
C42 0.016(4) 0.025(4) 0.026(4) -0.007(3) 0.004(3) 0.000(3) 
C43 0.018(4) 0.014(4) 0.026(4) 0.000(3) 0.004(3) -0.002(3) 
C44 0.023(4) 0.019(4) 0.022(4) 0.003(3) 0.014(3) -0.002(3) 
C45 0.024(4) 0.024(4) 0.012(4) -0.001(3) 0.008(3) 0.005(3) 
C46 0.041(5) 0.045(5) 0.019(4) -0.011(4) 0.015(4) 0.002(4) 
C47 0.036(5) 0.028(5) 0.044(5) -0.007(4) 0.020(4) -0.011(4) 
C48 0.024(4) 0.035(4) 0.026(4) -0.008(4) 0.009(3) -0.004(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 
Ru1 C1 1.848(7) . ? 
Ru1 C30 1.999(6) . ? 
Ru1 C11 2.072(7) . ? 
Ru1 O3 2.087(5) . ? 
Ru1 O2 2.246(5) . ? 
Ru1 O1 2.379(5) . ? 
O1 C7 1.394(8) . ? 
O1 C8 1.481(8) . ? 
C1 C2 1.450(9) . ? 
C1 H1A 0.9500 . ? 
N1 C11 1.373(9) . ? 
N1 C12 1.394(9) . ? 
N1 C21 1.447(9) . ? 
N2 C11 1.365(9) . ? 
N2 C13 1.380(9) . ? 
N2 C14 1.479(9) . ? 
O2 C20 1.294(8) . ? 
C2 C7 1.392(10) . ? 
C2 C3 1.409(10) . ? 
O3 C39 1.308(8) . ? 
C3 C4 1.401(11) . ? 
C3 H3A 0.9500 . ? 
N3 O4 1.234(8) . ? 
N3 O5 1.246(7) . ? 
N3 C17 1.452(9) . ? 
N4 C30 1.380(8) . ? 
N4 C31 1.401(8) . ? 
N4 C40 1.422(8) . ? 
C4 C5 1.363(11) . ? 
C4 H4A 0.9500 . ? 
N5 C30 1.378(8) . ? 
N5 C32 1.384(9) . ? 
N5 C33 1.473(8) . ? 
C5 C6 1.365(11) . ? 
C5 H5A 0.9500 . ? 
N6 O7 1.219(8) . ? 
N6 O6 1.225(8) . ? 
N6 C36 1.446(9) . ? 
C6 C7 1.381(10) . ? 
C6 H6A 0.9500 . ? 
C8 C10 1.504(11) . ? 
C8 C9 1.508(10) . ? 
C8 H8A 1.0000 . ? 
C9 H9A 0.9800 . ? 
C9 H9B 0.9800 . ? 
C9 H9C 0.9800 . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C10 H10C 0.9800 . ? 
C12 C13 1.331(10) . ? 
C12 H12A 0.9500 . ? 
C13 H13A 0.9500 . ? 
C14 C15 1.478(9) . ? 
C14 H14A 0.9900 . ? 
C14 H14B 0.9900 . ? 
C15 C16 1.378(9) . ? 
C15 C20 1.437(9) . ? 
C16 C17 1.397(10) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.389(10) . ? 
C18 C19 1.362(10) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.422(10) . ? 
C19 H19A 0.9500 . ? 
C21 C22 1.388(10) . ? 
C21 C26 1.402(10) . ? 
C22 C23 1.384(10) . ? 
C22 C27 1.486(10) . ? 
C23 C24 1.389(10) . ? 
C23 H23A 0.9500 . ? 
C24 C25 1.397(10) . ? 
C24 C28 1.516(10) . ? 
C25 C26 1.398(10) . ? 
C25 H25A 0.9500 . ? 
C26 C29 1.509(10) . ? 
C27 H27A 0.9800 . ? 
C27 H27B 0.9800 . ? 
C27 H27C 0.9800 . ? 
C28 H28A 0.9800 . ? 
C28 H28B 0.9800 . ? 
C28 H28C 0.9800 . ? 
C29 H29A 0.9800 . ? 
C29 H29B 0.9800 . ? 
C29 H29C 0.9800 . ? 
C31 C32 1.324(10) . ? 
C31 H31A 0.9500 . ? 
C32 H32A 0.9500 . ? 
C33 C34 1.517(9) . ? 
C33 H33A 0.9900 . ? 
C33 H33B 0.9900 . ? 
C34 C35 1.394(9) . ? 
C34 C39 1.412(10) . ? 
C35 C36 1.379(10) . ? 
C35 H35A 0.9500 . ? 
C36 C37 1.396(10) . ? 
C37 C38 1.381(10) . ? 
C37 H37A 0.9500 . ? 
C38 C39 1.393(10) . ? 
C38 H38A 0.9500 . ? 
C40 C41 1.397(9) . ? 
C40 C45 1.409(9) . ? 
C41 C42 1.391(10) . ? 
C41 C46 1.522(10) . ? 
C42 C43 1.377(10) . ? 
C42 H42A 0.9500 . ? 
C43 C44 1.387(10) . ? 
C43 C47 1.508(10) . ? 
C44 C45 1.387(10) . ? 
C44 H44A 0.9500 . ? 
C45 C48 1.508(10) . ? 
C46 H46A 0.9800 . ? 
C46 H46B 0.9800 . ? 
C46 H46D 0.9800 . ? 
C47 H47A 0.9800 . ? 
C47 H47D 0.9800 . ? 
C47 H47B 0.9800 . ? 
C48 H48D 0.9800 . ? 
C48 H48A 0.9800 . ? 
C48 H48B 0.9800 . ? 
 
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 Ru1 C30 93.7(3) . . ? 
C1 Ru1 C11 95.4(3) . . ? 
C30 Ru1 C11 96.4(3) . . ? 
C1 Ru1 O3 94.4(2) . . ? 
C30 Ru1 O3 94.2(2) . . ? 
C11 Ru1 O3 165.0(2) . . ? 
C1 Ru1 O2 172.0(3) . . ? 
C30 Ru1 O2 94.2(2) . . ? 
C11 Ru1 O2 85.0(2) . . ? 
O3 Ru1 O2 83.74(17) . . ? 
C1 Ru1 O1 77.6(2) . . ? 
C30 Ru1 O1 167.4(2) . . ? 
C11 Ru1 O1 93.6(2) . . ? 
O3 Ru1 O1 77.48(17) . . ? 
O2 Ru1 O1 94.38(17) . . ? 
C7 O1 C8 116.8(5) . . ? 
C7 O1 Ru1 107.0(4) . . ? 
C8 O1 Ru1 130.7(4) . . ? 
C2 C1 Ru1 120.7(5) . . ? 
C2 C1 H1A 119.6 . . ? 
Ru1 C1 H1A 119.6 . . ? 
C11 N1 C12 110.4(6) . . ? 
C11 N1 C21 130.6(6) . . ? 
C12 N1 C21 118.8(6) . . ? 
C11 N2 C13 112.0(6) . . ? 
C11 N2 C14 126.1(6) . . ? 
C13 N2 C14 121.9(6) . . ? 
C20 O2 Ru1 146.5(4) . . ? 
C7 C2 C3 118.6(6) . . ? 
C7 C2 C1 118.7(6) . . ? 
C3 C2 C1 122.7(6) . . ? 
C39 O3 Ru1 137.8(4) . . ? 
C4 C3 C2 120.6(7) . . ? 
C4 C3 H3A 119.7 . . ? 
C2 C3 H3A 119.7 . . ? 
O4 N3 O5 123.6(6) . . ? 
O4 N3 C17 118.4(6) . . ? 
O5 N3 C17 118.0(6) . . ? 
C30 N4 C31 110.5(6) . . ? 
C30 N4 C40 131.2(5) . . ? 
C31 N4 C40 117.2(5) . . ? 
C5 C4 C3 118.3(7) . . ? 
C5 C4 H4A 120.8 . . ? 
C3 C4 H4A 120.8 . . ? 
C30 N5 C32 112.5(6) . . ? 
C30 N5 C33 126.9(6) . . ? 
C32 N5 C33 120.0(6) . . ? 
C4 C5 C6 122.2(7) . . ? 
C4 C5 H5A 118.9 . . ? 
C6 C5 H5A 118.9 . . ? 
O7 N6 O6 122.1(7) . . ? 
O7 N6 C36 118.8(7) . . ? 
O6 N6 C36 119.0(7) . . ? 
C5 C6 C7 120.3(7) . . ? 
C5 C6 H6A 119.8 . . ? 
C7 C6 H6A 119.8 . . ? 
C6 C7 C2 119.9(7) . . ? 
C6 C7 O1 124.8(7) . . ? 
C2 C7 O1 115.2(6) . . ? 
O1 C8 C10 107.7(6) . . ? 
O1 C8 C9 111.1(6) . . ? 
C10 C8 C9 112.5(7) . . ? 
O1 C8 H8A 108.5 . . ? 
C10 C8 H8A 108.5 . . ? 
C9 C8 H8A 108.5 . . ? 
C8 C9 H9A 109.5 . . ? 
C8 C9 H9B 109.5 . . ? 
H9A C9 H9B 109.5 . . ? 
C8 C9 H9C 109.5 . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
C8 C10 H10A 109.5 . . ? 
C8 C10 H10B 109.5 . . ? 
H10A C10 H10B 109.5 . . ? 
C8 C10 H10C 109.5 . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
N2 C11 N1 103.3(6) . . ? 
N2 C11 Ru1 123.6(5) . . ? 
N1 C11 Ru1 132.4(5) . . ? 
C13 C12 N1 107.6(7) . . ? 
C13 C12 H12A 126.2 . . ? 
N1 C12 H12A 126.2 . . ? 
C12 C13 N2 106.6(7) . . ? 
C12 C13 H13A 126.7 . . ? 
N2 C13 H13A 126.7 . . ? 
C15 C14 N2 113.4(6) . . ? 
C15 C14 H14A 108.9 . . ? 
N2 C14 H14A 108.9 . . ? 
C15 C14 H14B 108.9 . . ? 
N2 C14 H14B 108.9 . . ? 
H14A C14 H14B 107.7 . . ? 
C16 C15 C20 119.9(6) . . ? 
C16 C15 C14 119.9(6) . . ? 
C20 C15 C14 119.9(6) . . ? 
C15 C16 C17 119.9(7) . . ? 
C15 C16 H16A 120.1 . . ? 
C17 C16 H16A 120.1 . . ? 
C18 C17 C16 121.3(6) . . ? 
C18 C17 N3 120.5(6) . . ? 
C16 C17 N3 118.2(6) . . ? 
C19 C18 C17 119.6(7) . . ? 
C19 C18 H18A 120.2 . . ? 
C17 C18 H18A 120.2 . . ? 
C18 C19 C20 121.5(7) . . ? 
C18 C19 H19A 119.3 . . ? 
C20 C19 H19A 119.3 . . ? 
O2 C20 C19 121.6(6) . . ? 
O2 C20 C15 120.7(6) . . ? 
C19 C20 C15 117.7(6) . . ? 
C22 C21 C26 122.5(7) . . ? 
C22 C21 N1 118.9(6) . . ? 
C26 C21 N1 118.4(6) . . ? 
C23 C22 C21 117.4(7) . . ? 
C23 C22 C27 121.1(6) . . ? 
C21 C22 C27 121.5(7) . . ? 
C22 C23 C24 123.3(7) . . ? 
C22 C23 H23A 118.4 . . ? 
C24 C23 H23A 118.4 . . ? 
C23 C24 C25 117.5(7) . . ? 
C23 C24 C28 123.1(7) . . ? 
C25 C24 C28 119.5(7) . . ? 
C24 C25 C26 121.9(7) . . ? 
C24 C25 H25A 119.0 . . ? 
C26 C25 H25A 119.0 . . ? 
C25 C26 C21 117.5(7) . . ? 
C25 C26 C29 119.8(7) . . ? 
C21 C26 C29 122.6(7) . . ? 
C22 C27 H27A 109.5 . . ? 
C22 C27 H27B 109.5 . . ? 
H27A C27 H27B 109.5 . . ? 
C22 C27 H27C 109.5 . . ? 
H27A C27 H27C 109.5 . . ? 
H27B C27 H27C 109.5 . . ? 
C24 C28 H28A 109.5 . . ? 
C24 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C24 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
C26 C29 H29A 109.5 . . ? 
C26 C29 H29B 109.5 . . ? 
H29A C29 H29B 109.5 . . ? 
C26 C29 H29C 109.5 . . ? 
H29A C29 H29C 109.5 . . ? 
H29B C29 H29C 109.5 . . ? 
N5 C30 N4 102.4(5) . . ? 
N5 C30 Ru1 121.7(5) . . ? 
N4 C30 Ru1 135.8(5) . . ? 
C32 C31 N4 108.1(6) . . ? 
C32 C31 H31A 125.9 . . ? 
N4 C31 H31A 125.9 . . ? 
C31 C32 N5 106.4(6) . . ? 
C31 C32 H32A 126.8 . . ? 
N5 C32 H32A 126.8 . . ? 
N5 C33 C34 110.4(5) . . ? 
N5 C33 H33A 109.6 . . ? 
C34 C33 H33A 109.6 . . ? 
N5 C33 H33B 109.6 . . ? 
C34 C33 H33B 109.6 . . ? 
H33A C33 H33B 108.1 . . ? 
C35 C34 C39 121.1(7) . . ? 
C35 C34 C33 121.6(6) . . ? 
C39 C34 C33 117.4(6) . . ? 
C36 C35 C34 118.4(7) . . ? 
C36 C35 H35A 120.8 . . ? 
C34 C35 H35A 120.8 . . ? 
C35 C36 C37 122.2(7) . . ? 
C35 C36 N6 119.1(7) . . ? 
C37 C36 N6 118.7(7) . . ? 
C38 C37 C36 118.4(7) . . ? 
C38 C37 H37A 120.8 . . ? 
C36 C37 H37A 120.8 . . ? 
C37 C38 C39 121.8(7) . . ? 
C37 C38 H38A 119.1 . . ? 
C39 C38 H38A 119.1 . . ? 
O3 C39 C38 120.7(6) . . ? 
O3 C39 C34 121.1(7) . . ? 
C38 C39 C34 118.1(7) . . ? 
C41 C40 C45 120.8(6) . . ? 
C41 C40 N4 118.0(6) . . ? 
C45 C40 N4 120.1(6) . . ? 
C42 C41 C40 118.9(6) . . ? 
C42 C41 C46 120.9(7) . . ? 
C40 C41 C46 120.0(6) . . ? 
C43 C42 C41 121.6(7) . . ? 
C43 C42 H42A 119.2 . . ? 
C41 C42 H42A 119.2 . . ? 
C42 C43 C44 118.2(6) . . ? 
C42 C43 C47 122.0(7) . . ? 
C44 C43 C47 119.8(7) . . ? 
C43 C44 C45 123.0(7) . . ? 
C43 C44 H44A 118.5 . . ? 
C45 C44 H44A 118.5 . . ? 
C44 C45 C40 117.2(6) . . ? 
C44 C45 C48 119.3(6) . . ? 
C40 C45 C48 123.4(6) . . ? 
C41 C46 H46A 109.5 . . ? 
C41 C46 H46B 109.5 . . ? 
H46A C46 H46B 109.5 . . ? 
C41 C46 H46D 109.5 . . ? 
H46A C46 H46D 109.5 . . ? 
H46B C46 H46D 109.5 . . ? 
C43 C47 H47A 109.5 . . ? 
C43 C47 H47D 109.5 . . ? 
H47A C47 H47D 109.5 . . ? 
C43 C47 H47B 109.5 . . ? 
H47A C47 H47B 109.5 . . ? 
H47D C47 H47B 109.5 . . ? 
C45 C48 H48D 109.5 . . ? 
C45 C48 H48A 109.5 . . ? 
H48D C48 H48A 109.5 . . ? 
C45 C48 H48B 109.5 . . ? 
H48D C48 H48B 109.5 . . ? 
H48A C48 H48B 109.5 . . ? 
 
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 
C1 Ru1 O1 C7 -7.0(4) . . . . ? 
C30 Ru1 O1 C7 40.5(11) . . . . ? 
C11 Ru1 O1 C7 -101.8(4) . . . . ? 
O3 Ru1 O1 C7 90.4(4) . . . . ? 
O2 Ru1 O1 C7 173.0(4) . . . . ? 
C1 Ru1 O1 C8 -159.3(6) . . . . ? 
C30 Ru1 O1 C8 -111.7(10) . . . . ? 
C11 Ru1 O1 C8 106.0(5) . . . . ? 
O3 Ru1 O1 C8 -61.9(5) . . . . ? 
O2 Ru1 O1 C8 20.7(5) . . . . ? 
C30 Ru1 C1 C2 -163.3(6) . . . . ? 
C11 Ru1 C1 C2 99.9(6) . . . . ? 
O3 Ru1 C1 C2 -68.8(5) . . . . ? 
O2 Ru1 C1 C2 7(2) . . . . ? 
O1 Ru1 C1 C2 7.4(5) . . . . ? 
C1 Ru1 O2 C20 128.0(17) . . . . ? 
C30 Ru1 O2 C20 -61.5(8) . . . . ? 
C11 Ru1 O2 C20 34.6(8) . . . . ? 
O3 Ru1 O2 C20 -155.3(8) . . . . ? 
O1 Ru1 O2 C20 127.8(8) . . . . ? 
Ru1 C1 C2 C7 -7.1(9) . . . . ? 
Ru1 C1 C2 C3 173.6(5) . . . . ? 
C1 Ru1 O3 C39 -85.6(7) . . . . ? 
C30 Ru1 O3 C39 8.4(7) . . . . ? 
C11 Ru1 O3 C39 143.6(9) . . . . ? 
O2 Ru1 O3 C39 102.2(7) . . . . ? 
O1 Ru1 O3 C39 -161.9(7) . . . . ? 
C7 C2 C3 C4 -0.5(11) . . . . ? 
C1 C2 C3 C4 178.7(7) . . . . ? 
C2 C3 C4 C5 -1.5(11) . . . . ? 
C3 C4 C5 C6 2.0(12) . . . . ? 
C4 C5 C6 C7 -0.3(12) . . . . ? 
C5 C6 C7 C2 -1.8(11) . . . . ? 
C5 C6 C7 O1 -178.3(6) . . . . ? 
C3 C2 C7 C6 2.2(10) . . . . ? 
C1 C2 C7 C6 -177.1(6) . . . . ? 
C3 C2 C7 O1 179.0(6) . . . . ? 
C1 C2 C7 O1 -0.3(9) . . . . ? 
C8 O1 C7 C6 -21.4(9) . . . . ? 
Ru1 O1 C7 C6 -178.0(6) . . . . ? 
C8 O1 C7 C2 162.1(6) . . . . ? 
Ru1 O1 C7 C2 5.4(7) . . . . ? 
C7 O1 C8 C10 171.2(6) . . . . ? 
Ru1 O1 C8 C10 -38.8(8) . . . . ? 
C7 O1 C8 C9 -65.2(8) . . . . ? 
Ru1 O1 C8 C9 84.9(7) . . . . ? 
C13 N2 C11 N1 -2.0(8) . . . . ? 
C14 N2 C11 N1 179.6(6) . . . . ? 
C13 N2 C11 Ru1 170.0(5) . . . . ? 
C14 N2 C11 Ru1 -8.3(10) . . . . ? 
C12 N1 C11 N2 1.4(8) . . . . ? 
C21 N1 C11 N2 176.0(7) . . . . ? 
C12 N1 C11 Ru1 -169.7(5) . . . . ? 
C21 N1 C11 Ru1 5.0(11) . . . . ? 
C1 Ru1 C11 N2 146.0(6) . . . . ? 
C30 Ru1 C11 N2 51.6(6) . . . . ? 
O3 Ru1 C11 N2 -83.3(11) . . . . ? 
O2 Ru1 C11 N2 -42.0(5) . . . . ? 
O1 Ru1 C11 N2 -136.1(5) . . . . ? 
C1 Ru1 C11 N1 -44.5(7) . . . . ? 
C30 Ru1 C11 N1 -138.9(7) . . . . ? 
O3 Ru1 C11 N1 86.2(11) . . . . ? 
O2 Ru1 C11 N1 127.5(7) . . . . ? 
O1 Ru1 C11 N1 33.4(7) . . . . ? 
C11 N1 C12 C13 -0.3(9) . . . . ? 
C21 N1 C12 C13 -175.6(7) . . . . ? 
N1 C12 C13 N2 -1.0(9) . . . . ? 
C11 N2 C13 C12 2.0(9) . . . . ? 
C14 N2 C13 C12 -179.6(7) . . . . ? 
C11 N2 C14 C15 90.7(8) . . . . ? 
C13 N2 C14 C15 -87.5(8) . . . . ? 
N2 C14 C15 C16 119.1(7) . . . . ? 
N2 C14 C15 C20 -66.7(8) . . . . ? 
C20 C15 C16 C17 2.8(10) . . . . ? 
C14 C15 C16 C17 177.0(6) . . . . ? 
C15 C16 C17 C18 -1.7(10) . . . . ? 
C15 C16 C17 N3 179.8(6) . . . . ? 
O4 N3 C17 C18 -170.6(7) . . . . ? 
O5 N3 C17 C18 9.8(10) . . . . ? 
O4 N3 C17 C16 7.9(10) . . . . ? 
O5 N3 C17 C16 -171.7(6) . . . . ? 
C16 C17 C18 C19 1.2(11) . . . . ? 
N3 C17 C18 C19 179.7(6) . . . . ? 
C17 C18 C19 C20 -2.0(11) . . . . ? 
Ru1 O2 C20 C19 -175.6(5) . . . . ? 
Ru1 O2 C20 C15 5.2(12) . . . . ? 
C18 C19 C20 O2 -176.1(7) . . . . ? 
C18 C19 C20 C15 3.1(10) . . . . ? 
C16 C15 C20 O2 175.7(6) . . . . ? 
C14 C15 C20 O2 1.5(10) . . . . ? 
C16 C15 C20 C19 -3.5(10) . . . . ? 
C14 C15 C20 C19 -177.7(6) . . . . ? 
C11 N1 C21 C22 84.0(9) . . . . ? 
C12 N1 C21 C22 -101.8(8) . . . . ? 
C11 N1 C21 C26 -100.6(9) . . . . ? 
C12 N1 C21 C26 73.6(9) . . . . ? 
C26 C21 C22 C23 2.1(10) . . . . ? 
N1 C21 C22 C23 177.3(6) . . . . ? 
C26 C21 C22 C27 -174.9(7) . . . . ? 
N1 C21 C22 C27 0.3(10) . . . . ? 
C21 C22 C23 C24 0.1(11) . . . . ? 
C27 C22 C23 C24 177.1(7) . . . . ? 
C22 C23 C24 C25 -1.3(11) . . . . ? 
C22 C23 C24 C28 177.3(7) . . . . ? 
C23 C24 C25 C26 0.4(10) . . . . ? 
C28 C24 C25 C26 -178.3(7) . . . . ? 
C24 C25 C26 C21 1.6(10) . . . . ? 
C24 C25 C26 C29 -175.5(7) . . . . ? 
C22 C21 C26 C25 -3.0(10) . . . . ? 
N1 C21 C26 C25 -178.2(6) . . . . ? 
C22 C21 C26 C29 174.0(7) . . . . ? 
N1 C21 C26 C29 -1.2(10) . . . . ? 
C32 N5 C30 N4 1.3(7) . . . . ? 
C33 N5 C30 N4 172.7(6) . . . . ? 
C32 N5 C30 Ru1 -177.5(5) . . . . ? 
C33 N5 C30 Ru1 -6.0(9) . . . . ? 
C31 N4 C30 N5 -0.9(7) . . . . ? 
C40 N4 C30 N5 -168.8(6) . . . . ? 
C31 N4 C30 Ru1 177.5(5) . . . . ? 
C40 N4 C30 Ru1 9.6(11) . . . . ? 
C1 Ru1 C30 N5 134.1(5) . . . . ? 
C11 Ru1 C30 N5 -130.0(5) . . . . ? 
O3 Ru1 C30 N5 39.5(5) . . . . ? 
O2 Ru1 C30 N5 -44.5(5) . . . . ? 
O1 Ru1 C30 N5 87.9(11) . . . . ? 
C1 Ru1 C30 N4 -44.1(7) . . . . ? 
C11 Ru1 C30 N4 51.8(7) . . . . ? 
O3 Ru1 C30 N4 -138.7(7) . . . . ? 
O2 Ru1 C30 N4 137.2(7) . . . . ? 
O1 Ru1 C30 N4 -90.3(12) . . . . ? 
C30 N4 C31 C32 0.3(8) . . . . ? 
C40 N4 C31 C32 170.1(6) . . . . ? 
N4 C31 C32 N5 0.5(8) . . . . ? 
C30 N5 C32 C31 -1.2(8) . . . . ? 
C33 N5 C32 C31 -173.2(6) . . . . ? 
C30 N5 C33 C34 -78.0(8) . . . . ? 
C32 N5 C33 C34 92.9(7) . . . . ? 
N5 C33 C34 C35 -102.2(7) . . . . ? 
N5 C33 C34 C39 78.5(8) . . . . ? 
C39 C34 C35 C36 0.1(10) . . . . ? 
C33 C34 C35 C36 -179.2(6) . . . . ? 
C34 C35 C36 C37 0.1(11) . . . . ? 
C34 C35 C36 N6 179.6(6) . . . . ? 
O7 N6 C36 C35 175.4(7) . . . . ? 
O6 N6 C36 C35 -2.7(11) . . . . ? 
O7 N6 C36 C37 -5.0(11) . . . . ? 
O6 N6 C36 C37 176.9(7) . . . . ? 
C35 C36 C37 C38 -0.4(11) . . . . ? 
N6 C36 C37 C38 -180.0(7) . . . . ? 
C36 C37 C38 C39 0.5(12) . . . . ? 
Ru1 O3 C39 C38 133.4(6) . . . . ? 
Ru1 O3 C39 C34 -47.7(10) . . . . ? 
C37 C38 C39 O3 178.5(7) . . . . ? 
C37 C38 C39 C34 -0.3(11) . . . . ? 
C35 C34 C39 O3 -178.9(6) . . . . ? 
C33 C34 C39 O3 0.4(10) . . . . ? 
C35 C34 C39 C38 0.0(10) . . . . ? 
C33 C34 C39 C38 179.3(6) . . . . ? 
C30 N4 C40 C41 86.2(9) . . . . ? 
C31 N4 C40 C41 -81.1(8) . . . . ? 
C30 N4 C40 C45 -105.9(8) . . . . ? 
C31 N4 C40 C45 86.9(8) . . . . ? 
C45 C40 C41 C42 5.8(10) . . . . ? 
N4 C40 C41 C42 173.7(6) . . . . ? 
C45 C40 C41 C46 -169.0(6) . . . . ? 
N4 C40 C41 C46 -1.1(9) . . . . ? 
C40 C41 C42 C43 -2.3(10) . . . . ? 
C46 C41 C42 C43 172.5(7) . . . . ? 
C41 C42 C43 C44 -0.8(10) . . . . ? 
C41 C42 C43 C47 179.8(7) . . . . ? 
C42 C43 C44 C45 0.5(11) . . . . ? 
C47 C43 C44 C45 179.9(7) . . . . ? 
C43 C44 C45 C40 2.8(10) . . . . ? 
C43 C44 C45 C48 -174.5(7) . . . . ? 
C41 C40 C45 C44 -6.0(10) . . . . ? 
N4 C40 C45 C44 -173.6(6) . . . . ? 
C41 C40 C45 C48 171.2(7) . . . . ? 
N4 C40 C45 C48 3.6(10) . . . . ?