data_6300 _publ_requested_journal 'J. Am. Chem. Soc.' _publ_section_title ; Molybdenum Nitride Complexes with Ph_3 SiO-Ligands: Exceedingly Practical and Tolerant Precatalysts for Alkyne Metathesis and Efficient Nitrogen Transfer Agents ; loop_ _publ_author_name _publ_author_address 'Robert Stade' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Martin Bindl' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Eike Heilmann' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Alexandre Picot' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Richard Goddard' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; 'Alois F"\urstner' ; Max-Planck-Institut f\"ur Kohlenforschung Kaiser-Wilhelm-Platz 1 45470 M\"ulheim an der Ruhr Germany ; _audit_creation_date 2008-07-23 _audit_block_code BMA-BC-117-01 _chemical_name_systematic ; N-pyridine-tris(triphenylsiloxy)-molybdenum-nitride ; _chemical_melting_point ? _chemical_compound_source toluene _chemical_formula_moiety 'C59 H50 MO N2 O3 Si3, C7 H8' _chemical_formula_sum 'C66 H58 Mo N2 O3 Si3' _chemical_formula_weight 1107.35 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' Mo Mo -1.6832 0.6857 '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' Si Si 0.0817 0.0704 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.0697(2) _cell_length_b 13.5755(3) _cell_length_c 18.2169(3) _cell_angle_alpha 87.206(1) _cell_angle_beta 77.527(1) _cell_angle_gamma 64.003(1) _cell_volume 2832.69(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100 _cell_measurement_reflns_used 71022 _cell_measurement_theta_min 2.91 _cell_measurement_theta_max 31.51 loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0.0 -1.0 0.0 0.06 0.0 1.0 0.0 0.06 -2.0 -1.0 0.0 0.11 2.0 1.0 0.0 0.11 0.0 0.0 -1.0 0.05 0.0 0.0 1.0 0.05 _exptl_crystal_description prism _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.298 _exptl_crystal_density_method ? _exptl_crystal_F_000 1152 _exptl_absorpt_coefficient_mu 0.343 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.86938 _exptl_absorpt_correction_T_max 0.94306 _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 86247 _diffrn_reflns_av_R_equivalents 0.0540 _diffrn_reflns_av_sigmaI/netI 0.0478 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 31.59 _reflns_number_total 18892 _reflns_number_gt 14883 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'DATCOL (Bruker AXS, 2006)' _computing_cell_refinement 'DENZO (Bruker AXS, 2006)' _computing_data_reduction 'SAINT software (Bruker AXS, 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'DIAMOND (Crystal Impact GbR, 2005)' _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 0.6506 and 0.9283 (SADABS). The solute toluene is disordered. Disordered atoms were refined with isotropic atomic displacement parameters. Hydrogen atoms were not included on disordered atoms. Highest peak 4.42 at 0.8863 0.1512 0.1941 [ 0.91 A from MO1 ] Deepest hole -1.63 at 0.8814 0.1270 0.1573 [ 0.68 A from MO1 ] ; _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^)+(0.0690P)^2^+5.1609P] 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_number_reflns 18892 _refine_ls_number_parameters 677 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0784 _refine_ls_R_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.1565 _refine_ls_wR_factor_gt 0.1433 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _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 C1 C 0.0104(3) 0.7932(2) 0.98431(15) 0.0265(5) Uani 1 1 d . . . H1 H -0.0191 0.8640 1.0053 0.032 Uiso 1 1 calc R . . C2 C 0.0087(3) 0.7105(2) 1.03088(16) 0.0315(6) Uani 1 1 d . . . H2 H -0.0210 0.7256 1.0824 0.038 Uiso 1 1 calc R . . C3 C 0.0517(2) 0.6048(2) 1.00043(16) 0.0267(5) Uani 1 1 d . . . H3 H 0.0513 0.5480 1.0311 0.032 Uiso 1 1 calc R . . C4 C 0.0951(2) 0.5853(2) 0.92371(16) 0.0269(5) Uani 1 1 d . . . H4 H 0.1238 0.5154 0.9014 0.032 Uiso 1 1 calc R . . C5 C 0.0947(2) 0.6727(2) 0.88068(15) 0.0242(5) Uani 1 1 d . . . H5 H 0.1248 0.6596 0.8291 0.029 Uiso 1 1 calc R . . C6 C 0.3748(2) 0.8217(2) 0.93331(14) 0.0215(4) Uani 1 1 d . . . C7 C 0.2837(2) 0.8672(3) 0.99679(16) 0.0308(6) Uani 1 1 d . . . H7 H 0.2126 0.8663 0.9978 0.037 Uiso 1 1 calc R . . C8 C 0.2975(3) 0.9134(3) 1.05820(17) 0.0356(7) Uani 1 1 d . . . H8 H 0.2360 0.9429 1.0998 0.043 Uiso 1 1 calc R . . C9 C 0.4031(3) 0.9156(3) 1.05747(16) 0.0330(6) Uani 1 1 d . . . H9 H 0.4130 0.9450 1.0990 0.040 Uiso 1 1 calc R . . C10 C 0.4940(2) 0.8736(2) 0.99425(16) 0.0287(5) Uani 1 1 d . . . H10 H 0.5641 0.8765 0.9931 0.034 Uiso 1 1 calc R . . C11 C 0.4798(2) 0.8274(2) 0.93281(14) 0.0229(5) Uani 1 1 d . . . H11 H 0.5408 0.7998 0.8908 0.027 Uiso 1 1 calc R . . C12 C 0.4609(2) 0.7487(2) 0.76385(14) 0.0199(4) Uani 1 1 d . . . C13 C 0.5806(2) 0.6787(2) 0.75132(15) 0.0228(5) Uani 1 1 d . . . H13 H 0.6102 0.6325 0.7887 0.027 Uiso 1 1 calc R . . C14 C 0.6556(2) 0.6770(2) 0.68396(16) 0.0273(5) Uani 1 1 d . . . H14 H 0.7347 0.6296 0.6763 0.033 Uiso 1 1 calc R . . C15 C 0.6126(3) 0.7459(3) 0.62838(17) 0.0337(6) Uani 1 1 d . . . H15 H 0.6630 0.7454 0.5835 0.040 Uiso 1 1 calc R . . C16 C 0.4942(3) 0.8161(3) 0.63922(17) 0.0361(7) Uani 1 1 d . . . H16 H 0.4655 0.8626 0.6018 0.043 Uiso 1 1 calc R . . C17 C 0.4188(2) 0.8165(2) 0.70626(15) 0.0277(5) Uani 1 1 d . . . H17 H 0.3395 0.8625 0.7129 0.033 Uiso 1 1 calc R . . C18 C 0.3813(2) 0.6107(2) 0.8797(2) 0.0372(7) Uani 1 1 d . . . C19 C 0.3696(4) 0.5827(4) 0.9559(3) 0.0641(14) Uani 1 1 d . . . H19 H 0.3489 0.6374 0.9925 0.077 Uiso 1 1 calc R . . C20 C 0.3868(5) 0.4800(4) 0.9792(4) 0.0708(16) Uani 1 1 d . . . H20 H 0.3732 0.4661 1.0300 0.085 Uiso 1 1 calc R . . C21 C 0.4234(4) 0.4024(4) 0.9262(3) 0.0640(13) Uani 1 1 d . . . H21 H 0.4436 0.3311 0.9414 0.077 Uiso 1 1 calc R . . C22 C 0.4344(3) 0.4180(4) 0.8488(4) 0.081(2) Uani 1 1 d . . . H22 H 0.4557 0.3606 0.8141 0.097 Uiso 1 1 calc R . . C23 C 0.4103(3) 0.5310(3) 0.8249(3) 0.0617(14) Uani 1 1 d . . . H23 H 0.4148 0.5473 0.7745 0.074 Uiso 1 1 calc R . . C24 C 0.1793(2) 1.15000(19) 0.78905(13) 0.0195(4) Uani 1 1 d . . . C25 C 0.1777(2) 1.2547(2) 0.78123(14) 0.0233(5) Uani 1 1 d . . . H25 H 0.1399 1.3009 0.7464 0.028 Uiso 1 1 calc R . . C26 C 0.2320(3) 1.2896(2) 0.82491(17) 0.0303(6) Uani 1 1 d . . . H26 H 0.2319 1.3580 0.8182 0.036 Uiso 1 1 calc R . . C27 C 0.2861(3) 1.2229(3) 0.87835(18) 0.0343(6) Uani 1 1 d . . . H27 H 0.3214 1.2469 0.9079 0.041 Uiso 1 1 calc R . . C28 C 0.2877(3) 1.1199(2) 0.88783(17) 0.0312(6) Uani 1 1 d . . . H28 H 0.3233 1.0752 0.9240 0.037 Uiso 1 1 calc R . . C29 C 0.2355(2) 1.0843(2) 0.84292(15) 0.0241(5) Uani 1 1 d . . . H29 H 0.2381 1.0148 0.8490 0.029 Uiso 1 1 calc R . . C30 C -0.0399(2) 1.21415(19) 0.72853(14) 0.0193(4) Uani 1 1 d . . . C31 C -0.0687(2) 1.2774(2) 0.66680(15) 0.0243(5) Uani 1 1 d . . . H31 H -0.0119 1.2641 0.6228 0.029 Uiso 1 1 calc R . . C32 C -0.1812(3) 1.3604(2) 0.66981(17) 0.0305(6) Uani 1 1 d . . . H32 H -0.1985 1.4024 0.6284 0.037 Uiso 1 1 calc R . . C33 C -0.2669(2) 1.3799(2) 0.73466(18) 0.0312(6) Uani 1 1 d . . . H33 H -0.3421 1.4345 0.7366 0.037 Uiso 1 1 calc R . . C34 C -0.2403(2) 1.3177(2) 0.79689(18) 0.0306(6) Uani 1 1 d . . . H34 H -0.2978 1.3307 0.8405 0.037 Uiso 1 1 calc R . . C35 C -0.1276(2) 1.2358(2) 0.79390(15) 0.0265(5) Uani 1 1 d . . . H35 H -0.1103 1.1951 0.8358 0.032 Uiso 1 1 calc R . . C36 C 0.2034(2) 1.0747(2) 0.62907(14) 0.0217(5) Uani 1 1 d . . . C37 C 0.2839(2) 1.1173(2) 0.60434(16) 0.0278(5) Uani 1 1 d . . . H37 H 0.2921 1.1622 0.6374 0.033 Uiso 1 1 calc R . . C38 C 0.3523(3) 1.0944(3) 0.53156(17) 0.0358(7) Uani 1 1 d . . . H38 H 0.4049 1.1242 0.5164 0.043 Uiso 1 1 calc R . . C39 C 0.3420(3) 1.0274(3) 0.48200(16) 0.0384(7) Uani 1 1 d . . . H39 H 0.3867 1.0128 0.4331 0.046 Uiso 1 1 calc R . . C40 C 0.2649(3) 0.9822(3) 0.50533(17) 0.0375(7) Uani 1 1 d . . . H40 H 0.2590 0.9359 0.4722 0.045 Uiso 1 1 calc R . . C41 C 0.1958(3) 1.0052(3) 0.57813(15) 0.0299(6) Uani 1 1 d . . . H41 H 0.1442 0.9742 0.5930 0.036 Uiso 1 1 calc R . . C42 C -0.2496(2) 0.9676(2) 0.73193(14) 0.0229(5) Uani 1 1 d . . . C43 C -0.3490(2) 0.9499(2) 0.73857(15) 0.0269(5) Uani 1 1 d . . . H43 H -0.3448 0.8808 0.7496 0.032 Uiso 1 1 calc R . . C44 C -0.4542(2) 1.0350(3) 0.72881(17) 0.0325(6) Uani 1 1 d . . . H44 H -0.5196 1.0222 0.7335 0.039 Uiso 1 1 calc R . . C45 C -0.4615(3) 1.1377(3) 0.71234(19) 0.0373(7) Uani 1 1 d . . . H45 H -0.5318 1.1941 0.7059 0.045 Uiso 1 1 calc R . . C46 C -0.3642(3) 1.1570(3) 0.7054(2) 0.0375(7) Uani 1 1 d . . . H46 H -0.3691 1.2263 0.6940 0.045 Uiso 1 1 calc R . . C47 C -0.2593(2) 1.0729(2) 0.71561(17) 0.0295(6) Uani 1 1 d . . . H47 H -0.1947 1.0867 0.7115 0.035 Uiso 1 1 calc R . . C48 C -0.1233(2) 0.7335(2) 0.78405(16) 0.0251(5) Uani 1 1 d . . . C49 C -0.0772(3) 0.6350(2) 0.74154(19) 0.0346(6) Uani 1 1 d . . . H49 H -0.0352 0.6293 0.6924 0.042 Uiso 1 1 calc R . . C50 C -0.0931(3) 0.5446(3) 0.7715(2) 0.0444(9) Uani 1 1 d . . . H50 H -0.0620 0.4797 0.7422 0.053 Uiso 1 1 calc R . . C51 C -0.1546(3) 0.5511(3) 0.8444(2) 0.0417(8) Uani 1 1 d . . . H51 H -0.1655 0.4910 0.8639 0.050 Uiso 1 1 calc R . . C52 C -0.2003(3) 0.6476(3) 0.8884(2) 0.0379(7) Uani 1 1 d . . . H52 H -0.2411 0.6520 0.9377 0.045 Uiso 1 1 calc R . . C53 C -0.1848(2) 0.7379(2) 0.85868(18) 0.0307(6) Uani 1 1 d . . . H53 H -0.2155 0.8023 0.8886 0.037 Uiso 1 1 calc R . . C54 C 0.0044(2) 0.8200(2) 0.65444(15) 0.0272(5) Uani 1 1 d . . . C55 C -0.0248(3) 0.8613(3) 0.58634(16) 0.0331(6) Uani 1 1 d . . . H55 H -0.1019 0.9083 0.5857 0.040 Uiso 1 1 calc R . . C56 C 0.0595(3) 0.8335(3) 0.51896(18) 0.0404(7) Uani 1 1 d . . . H56 H 0.0381 0.8633 0.4745 0.048 Uiso 1 1 calc R . . C57 C 0.1745(3) 0.7621(3) 0.51809(18) 0.0414(8) Uani 1 1 d . . . H57 H 0.2297 0.7410 0.4729 0.050 Uiso 1 1 calc R . . C58 C 0.2068(3) 0.7219(3) 0.5858(2) 0.0468(9) Uani 1 1 d . . . H58 H 0.2843 0.6758 0.5863 0.056 Uiso 1 1 calc R . . C59 C 0.1222(3) 0.7513(3) 0.65260(19) 0.0385(7) Uani 1 1 d . . . H59 H 0.1446 0.7244 0.6974 0.046 Uiso 1 1 calc R . . C60 C 0.1790(10) 0.4275(9) 0.5651(6) 0.067(2) Uiso 0.50 1 d P . . C61 C 0.0770(7) 0.4752(7) 0.5297(4) 0.0410(14) Uiso 0.50 1 d P . . C62 C 0.0351(9) 0.4074(8) 0.4965(5) 0.0512(18) Uiso 0.50 1 d P . . C63 C 0.0626(10) 0.5483(9) 0.5336(6) 0.064(2) Uiso 0.50 1 d P . . C64 C 0.1320(10) 0.4259(9) 0.5366(6) 0.062(2) Uiso 0.50 1 d P . . C65 C 0.0899(7) 0.3653(6) 0.5041(4) 0.0402(14) Uiso 0.50 1 d P . . C66 C 0.0084(6) 0.5881(5) 0.5265(3) 0.0282(11) Uiso 0.50 1 d P . . C67 C 0.4737(10) 0.5429(10) 0.4250(7) 0.072(3) Uiso 0.50 1 d P . . C68 C 0.4696(9) 0.4340(9) 0.4782(6) 0.053(2) Uiso 0.50 1 d P . . C69 C 0.4627(10) 0.4574(9) 0.4549(7) 0.059(3) Uiso 0.50 1 d P . . C70 C 0.5147(9) 0.5649(9) 0.3886(6) 0.063(2) Uiso 0.50 1 d P . . C71 C 0.4833(10) 0.4066(9) 0.5253(7) 0.066(2) Uiso 0.50 1 d P . . C72 C 0.5001(14) 0.5292(13) 0.4674(9) 0.046(3) Uiso 0.25 1 d P . . C73 C 0.463(2) 0.392(2) 0.5672(16) 0.079(6) Uiso 0.25 1 d P . . C74 C 0.4804(13) 0.4795(12) 0.4001(8) 0.041(3) Uiso 0.25 1 d P . . C75 C 0.4767(19) 0.3135(19) 0.5478(12) 0.069(5) Uiso 0.25 1 d P . . Mo1 Mo 0.066711(17) 0.910093(16) 0.836184(11) 0.01715(6) Uani 1 1 d . . . N1 N 0.0102(2) 1.00051(18) 0.90857(12) 0.0241(4) Uani 1 1 d . . . N2 N 0.05299(17) 0.77529(17) 0.91009(12) 0.0190(4) Uani 1 1 d . . . O1 O 0.22631(15) 0.82087(15) 0.83791(11) 0.0236(4) Uani 1 1 d . . . O2 O 0.10348(15) 0.99032(14) 0.75401(10) 0.0203(3) Uani 1 1 d . . . O3 O -0.06347(15) 0.90624(16) 0.80677(10) 0.0223(3) Uani 1 1 d . . . Si1 Si 0.35702(6) 0.75319(5) 0.85359(4) 0.01840(13) Uani 1 1 d . . . Si2 Si 0.11052(6) 1.10356(5) 0.72653(4) 0.01689(12) Uani 1 1 d . . . Si3 Si -0.10670(6) 0.85765(6) 0.74540(4) 0.02104(13) 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 0.0330(14) 0.0238(12) 0.0242(12) -0.0031(9) 0.0009(10) -0.0166(11) C2 0.0436(16) 0.0307(14) 0.0211(12) -0.0013(10) 0.0010(11) -0.0206(13) C3 0.0294(13) 0.0248(12) 0.0292(13) 0.0060(10) -0.0052(10) -0.0158(11) C4 0.0274(13) 0.0179(11) 0.0320(13) -0.0007(9) -0.0014(10) -0.0090(10) C5 0.0267(12) 0.0234(11) 0.0212(11) -0.0007(9) -0.0012(9) -0.0113(10) C6 0.0168(10) 0.0245(11) 0.0207(11) 0.0052(9) -0.0034(8) -0.0074(9) C7 0.0208(12) 0.0395(15) 0.0268(13) 0.0029(11) -0.0015(10) -0.0103(11) C8 0.0296(14) 0.0435(17) 0.0233(13) -0.0030(12) 0.0007(11) -0.0090(13) C9 0.0345(15) 0.0340(14) 0.0234(12) -0.0039(11) -0.0075(11) -0.0078(12) C10 0.0246(12) 0.0310(13) 0.0284(13) -0.0026(10) -0.0078(10) -0.0089(11) C11 0.0192(11) 0.0259(12) 0.0211(11) 0.0005(9) -0.0041(9) -0.0078(9) C12 0.0182(10) 0.0183(10) 0.0229(11) -0.0001(8) -0.0057(8) -0.0070(9) C13 0.0186(11) 0.0206(11) 0.0277(12) -0.0010(9) -0.0079(9) -0.0056(9) C14 0.0171(11) 0.0268(12) 0.0310(13) -0.0064(10) -0.0014(10) -0.0043(10) C15 0.0277(14) 0.0349(15) 0.0261(13) -0.0033(11) 0.0045(11) -0.0070(12) C16 0.0303(14) 0.0372(16) 0.0261(13) 0.0061(11) -0.0017(11) -0.0040(12) C17 0.0197(11) 0.0272(12) 0.0255(12) 0.0020(10) -0.0029(9) -0.0017(10) C18 0.0188(12) 0.0233(13) 0.075(2) 0.0191(14) -0.0187(14) -0.0123(10) C19 0.074(3) 0.067(3) 0.101(3) 0.062(3) -0.068(3) -0.059(2) C20 0.074(3) 0.060(3) 0.119(4) 0.057(3) -0.067(3) -0.049(3) C21 0.036(2) 0.051(2) 0.100(4) 0.027(3) -0.029(2) -0.0108(18) C22 0.0215(16) 0.054(3) 0.153(6) -0.036(3) 0.014(2) -0.0148(17) C23 0.0264(16) 0.0277(16) 0.117(4) -0.021(2) 0.023(2) -0.0140(13) C24 0.0190(10) 0.0177(10) 0.0208(10) 0.0006(8) -0.0033(8) -0.0077(8) C25 0.0257(12) 0.0184(10) 0.0228(11) 0.0007(9) -0.0015(9) -0.0085(9) C26 0.0375(15) 0.0236(12) 0.0327(14) -0.0027(10) -0.0021(11) -0.0181(12) C27 0.0434(17) 0.0360(15) 0.0349(15) -0.0030(12) -0.0127(13) -0.0251(14) C28 0.0389(15) 0.0309(14) 0.0332(14) 0.0065(11) -0.0195(12) -0.0189(12) C29 0.0249(12) 0.0207(11) 0.0283(12) 0.0009(9) -0.0089(10) -0.0101(10) C30 0.0180(10) 0.0167(10) 0.0218(10) 0.0005(8) -0.0052(8) -0.0060(8) C31 0.0225(11) 0.0214(11) 0.0245(12) 0.0022(9) -0.0059(9) -0.0052(9) C32 0.0289(13) 0.0231(12) 0.0331(14) 0.0038(10) -0.0134(11) -0.0027(10) C33 0.0189(11) 0.0231(12) 0.0449(16) -0.0060(11) -0.0085(11) -0.0017(10) C34 0.0202(12) 0.0278(13) 0.0367(15) -0.0056(11) -0.0006(10) -0.0058(10) C35 0.0213(12) 0.0257(12) 0.0261(12) 0.0002(10) -0.0030(9) -0.0053(10) C36 0.0175(10) 0.0217(11) 0.0183(10) 0.0020(8) -0.0036(8) -0.0019(9) C37 0.0246(12) 0.0269(12) 0.0251(12) 0.0022(10) -0.0006(10) -0.0075(10) C38 0.0290(14) 0.0392(16) 0.0283(14) 0.0069(12) 0.0033(11) -0.0101(12) C39 0.0344(15) 0.0424(17) 0.0194(12) 0.0023(11) 0.0023(11) -0.0035(13) C40 0.0386(16) 0.0422(17) 0.0218(13) -0.0057(12) -0.0058(11) -0.0085(14) C41 0.0291(13) 0.0351(14) 0.0219(12) -0.0027(10) -0.0047(10) -0.0107(12) C42 0.0178(10) 0.0269(12) 0.0209(11) -0.0050(9) -0.0046(9) -0.0062(9) C43 0.0220(12) 0.0324(13) 0.0269(12) -0.0044(10) -0.0068(10) -0.0114(11) C44 0.0190(12) 0.0424(16) 0.0327(14) -0.0082(12) -0.0059(10) -0.0092(11) C45 0.0232(13) 0.0359(15) 0.0399(16) -0.0111(13) -0.0103(12) 0.0014(12) C46 0.0332(15) 0.0242(13) 0.0497(18) -0.0053(12) -0.0156(14) -0.0041(12) C47 0.0236(12) 0.0284(13) 0.0366(14) -0.0034(11) -0.0089(11) -0.0099(11) C48 0.0182(11) 0.0251(12) 0.0327(13) -0.0020(10) -0.0103(10) -0.0077(9) C49 0.0342(15) 0.0261(13) 0.0414(16) -0.0031(12) -0.0187(13) -0.0061(12) C50 0.050(2) 0.0217(13) 0.064(2) -0.0020(14) -0.0369(18) -0.0067(13) C51 0.0426(18) 0.0303(15) 0.065(2) 0.0166(15) -0.0326(17) -0.0196(14) C52 0.0279(14) 0.0359(16) 0.0531(19) 0.0103(14) -0.0114(13) -0.0165(13) C53 0.0223(12) 0.0282(13) 0.0403(15) 0.0004(11) -0.0042(11) -0.0109(11) C54 0.0220(12) 0.0312(13) 0.0247(12) -0.0059(10) -0.0030(9) -0.0084(10) C55 0.0299(14) 0.0399(16) 0.0262(13) -0.0053(11) -0.0065(11) -0.0116(12) C56 0.0446(18) 0.0503(19) 0.0241(13) -0.0067(13) -0.0029(12) -0.0200(16) C57 0.0415(18) 0.050(2) 0.0296(15) -0.0099(13) 0.0065(13) -0.0229(16) C58 0.0266(15) 0.051(2) 0.0440(19) -0.0083(16) 0.0052(13) -0.0051(14) C59 0.0239(13) 0.0447(18) 0.0335(15) -0.0034(13) -0.0033(11) -0.0037(13) Mo1 0.01576(9) 0.01648(9) 0.01924(10) 0.00036(7) -0.00506(7) -0.00646(7) N1 0.0315(11) 0.0200(10) 0.0209(10) -0.0005(8) -0.0065(8) -0.0108(9) N2 0.0168(9) 0.0193(9) 0.0210(9) 0.0001(7) -0.0036(7) -0.0083(7) O1 0.0153(8) 0.0222(8) 0.0338(10) 0.0095(7) -0.0092(7) -0.0078(7) O2 0.0203(8) 0.0186(8) 0.0213(8) 0.0027(6) -0.0055(6) -0.0075(7) O3 0.0180(8) 0.0289(9) 0.0230(8) 0.0002(7) -0.0067(6) -0.0118(7) Si1 0.0142(3) 0.0158(3) 0.0261(3) 0.0059(2) -0.0069(2) -0.0067(2) Si2 0.0156(3) 0.0157(3) 0.0173(3) 0.0012(2) -0.0036(2) -0.0050(2) Si3 0.0163(3) 0.0248(3) 0.0215(3) -0.0028(2) -0.0048(2) -0.0078(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 C1 N2 1.336(3) . y C1 C2 1.379(4) . y C2 C3 1.386(4) . y C3 C4 1.381(4) . y C4 C5 1.389(4) . y C5 N2 1.343(3) . y C6 C7 1.403(4) . y C6 C11 1.405(3) . y C6 Si1 1.870(3) . y C7 C8 1.390(4) . y C8 C9 1.391(5) . y C9 C10 1.393(4) . y C10 C11 1.393(4) . y C12 C17 1.401(4) . y C12 C13 1.402(3) . y C12 Si1 1.871(3) . y C13 C14 1.390(4) . y C14 C15 1.382(4) . y C15 C16 1.391(4) . y C16 C17 1.392(4) . y C18 C23 1.376(6) . y C18 C19 1.414(6) . y C18 Si1 1.872(3) . y C19 C20 1.372(5) . y C20 C21 1.314(8) . y C21 C22 1.402(8) . y C22 C23 1.487(7) . y C24 C29 1.396(4) . y C24 C25 1.413(3) . y C24 Si2 1.874(3) . y C25 C26 1.392(4) . y C26 C27 1.385(5) . y C27 C28 1.393(4) . y C28 C29 1.392(4) . y C30 C31 1.396(3) . y C30 C35 1.402(4) . y C30 Si2 1.873(2) . y C31 C32 1.397(4) . y C32 C33 1.385(4) . y C33 C34 1.392(4) . y C34 C35 1.394(4) . y C36 C37 1.396(4) . y C36 C41 1.402(4) . y C36 Si2 1.870(2) . y C37 C38 1.392(4) . y C38 C39 1.378(5) . y C39 C40 1.380(5) . y C40 C41 1.396(4) . y C42 C47 1.400(4) . y C42 C43 1.402(4) . y C42 Si3 1.869(3) . y C43 C44 1.397(4) . y C44 C45 1.378(5) . y C45 C46 1.387(5) . y C46 C47 1.391(4) . y C48 C49 1.394(4) . y C48 C53 1.411(4) . y C48 Si3 1.877(3) . y C49 C50 1.400(5) . y C50 C51 1.379(6) . y C51 C52 1.389(5) . y C52 C53 1.394(4) . y C54 C55 1.395(4) . y C54 C59 1.401(4) . y C54 Si3 1.873(3) . y C55 C56 1.400(4) . y C56 C57 1.383(5) . y C57 C58 1.398(5) . y C58 C59 1.394(4) . y C60 C64 0.895(13) . y C60 C61 1.478(13) . y C60 C63 1.852(16) . y C61 C64 0.767(11) . y C61 C63 0.927(12) . y C61 C66 1.401(10) . y C61 C62 1.468(11) . y C61 C65 1.513(11) . y C61 C62 1.759(13) 2_566 y C62 C65 0.732(10) . y C62 C66 0.756(9) 2_566 y C62 C63 1.374(14) 2_566 y C62 C64 1.702(15) . y C62 C61 1.759(13) 2_566 y C63 C66 0.712(11) . y C63 C62 1.374(14) 2_566 y C63 C64 1.509(15) . y C64 C65 1.383(13) . y C65 C66 1.387(10) 2_566 y C66 C62 0.756(9) 2_566 y C66 C65 1.387(10) 2_566 y C67 C70 0.885(13) . y C67 C72 0.893(17) . y C67 C74 0.952(17) . y C67 C69 1.310(16) . y C67 C73 1.48(3) 2_666 y C67 C71 1.492(16) 2_666 y C67 C68 1.742(16) . y C68 C69 0.517(13) . y C68 C71 0.939(13) . y C68 C72 1.333(19) 2_666 y C68 C72 1.504(19) . y C68 C74 1.526(18) . y C68 C73 1.69(3) . y C68 C75 2.00(2) . y C69 C74 1.035(17) . y C69 C72 1.315(19) . y C69 C71 1.446(15) . y C69 C72 1.63(2) 2_666 y C70 C73 1.17(3) 2_666 y C70 C74 1.406(18) . y C70 C72 1.494(19) . y C70 C71 1.643(16) 2_666 y C71 C73 0.80(3) . y C71 C72 1.006(18) 2_666 y C71 C75 1.34(2) . y C71 C67 1.492(16) 2_666 y C71 C70 1.643(16) 2_666 y C71 C72 1.99(2) . y C72 C71 1.007(18) 2_666 y C72 C68 1.333(19) 2_666 y C72 C72 1.39(3) 2_666 y C72 C73 1.43(3) 2_666 y C72 C74 1.55(2) . y C72 C69 1.63(2) 2_666 y C73 C75 1.06(3) . y C73 C70 1.17(3) 2_666 y C73 C72 1.43(3) 2_666 y C73 C67 1.48(3) 2_666 y Mo1 N1 1.653(2) . y Mo1 O1 1.9050(17) . y Mo1 O2 1.9097(18) . y Mo1 O3 1.9129(17) . y Mo1 N2 2.267(2) . y O1 Si1 1.6290(18) . y O2 Si2 1.6283(18) . y O3 Si3 1.6358(19) . 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 N2 C1 C2 122.3(2) . . y C1 C2 C3 119.6(3) . . y C4 C3 C2 118.7(2) . . y C3 C4 C5 118.3(2) . . y N2 C5 C4 123.1(2) . . y C7 C6 C11 117.7(2) . . y C7 C6 Si1 120.6(2) . . y C11 C6 Si1 121.67(19) . . y C8 C7 C6 121.3(3) . . y C7 C8 C9 120.1(3) . . y C8 C9 C10 119.7(3) . . y C11 C10 C9 120.0(3) . . y C10 C11 C6 121.1(2) . . y C17 C12 C13 118.1(2) . . y C17 C12 Si1 119.53(19) . . y C13 C12 Si1 122.38(19) . . y C14 C13 C12 121.1(2) . . y C15 C14 C13 119.9(2) . . y C14 C15 C16 120.3(3) . . y C15 C16 C17 119.8(3) . . y C16 C17 C12 120.9(3) . . y C23 C18 C19 118.5(4) . . y C23 C18 Si1 120.4(3) . . y C19 C18 Si1 121.0(3) . . y C20 C19 C18 124.3(5) . . y C21 C20 C19 116.7(5) . . y C20 C21 C22 125.5(5) . . y C21 C22 C23 116.6(5) . . y C18 C23 C22 118.0(5) . . y C29 C24 C25 117.5(2) . . y C29 C24 Si2 122.80(18) . . y C25 C24 Si2 119.68(19) . . y C26 C25 C24 120.9(2) . . y C27 C26 C25 120.3(3) . . y C26 C27 C28 120.0(3) . . y C29 C28 C27 119.6(3) . . y C28 C29 C24 121.7(2) . . y C31 C30 C35 118.0(2) . . y C31 C30 Si2 122.22(19) . . y C35 C30 Si2 119.75(19) . . y C30 C31 C32 121.3(3) . . y C33 C32 C31 119.8(3) . . y C32 C33 C34 119.9(3) . . y C33 C34 C35 120.0(3) . . y C34 C35 C30 120.9(3) . . y C37 C36 C41 117.3(2) . . y C37 C36 Si2 122.8(2) . . y C41 C36 Si2 119.9(2) . . y C38 C37 C36 121.7(3) . . y C39 C38 C37 120.0(3) . . y C38 C39 C40 119.6(3) . . y C39 C40 C41 120.6(3) . . y C40 C41 C36 120.7(3) . . y C47 C42 C43 118.0(2) . . y C47 C42 Si3 119.3(2) . . y C43 C42 Si3 122.7(2) . . y C44 C43 C42 120.6(3) . . y C45 C44 C43 120.3(3) . . y C44 C45 C46 120.0(3) . . y C45 C46 C47 120.0(3) . . y C46 C47 C42 121.0(3) . . y C49 C48 C53 117.5(3) . . y C49 C48 Si3 122.5(2) . . y C53 C48 Si3 120.0(2) . . y C48 C49 C50 121.1(3) . . y C51 C50 C49 120.4(3) . . y C50 C51 C52 119.9(3) . . y C51 C52 C53 119.9(3) . . y C52 C53 C48 121.2(3) . . y C55 C54 C59 117.0(3) . . y C55 C54 Si3 122.2(2) . . y C59 C54 Si3 120.8(2) . . y C54 C55 C56 121.5(3) . . y C57 C56 C55 120.4(3) . . y C56 C57 C58 119.3(3) . . y C59 C58 C57 119.6(3) . . y C58 C59 C54 122.1(3) . . y C64 C60 C61 25.0(9) . . n C64 C60 C63 53.9(10) . . n C61 C60 C63 29.7(4) . . n C64 C61 C63 125.6(15) . . n C64 C61 C66 152.6(13) . . n C63 C61 C66 27.0(8) . . n C64 C61 C62 93.8(12) . . n C63 C61 C62 139.1(11) . . n C66 C61 C62 113.1(7) . . n C64 C61 C60 29.6(10) . . n C63 C61 C60 98.1(10) . . n C66 C61 C60 124.3(8) . . n C62 C61 C60 122.6(8) . . n C64 C61 C65 65.5(11) . . n C63 C61 C65 164.8(11) . . n C66 C61 C65 141.2(7) . . n C62 C61 C65 28.4(4) . . n C60 C61 C65 94.4(7) . . n C64 C61 C62 171.6(13) . 2_566 n C63 C61 C62 50.7(8) . 2_566 n C66 C61 C62 24.5(4) . 2_566 n C62 C61 C62 88.7(6) . 2_566 n C60 C61 C62 148.7(8) . 2_566 n C65 C61 C62 116.7(6) . 2_566 n C65 C62 C66 137.6(16) . 2_566 n C65 C62 C63 157.6(14) . 2_566 n C66 C62 C63 20.0(8) 2_566 2_566 n C65 C62 C61 79.2(11) . . n C66 C62 C61 141.1(12) 2_566 . n C63 C62 C61 122.6(8) 2_566 . n C65 C62 C64 52.5(10) . . n C66 C62 C64 165.5(12) 2_566 . n C63 C62 C64 149.2(9) 2_566 . n C61 C62 C64 26.7(4) . . n C65 C62 C61 166.8(13) . 2_566 n C66 C62 C61 50.2(8) 2_566 2_566 n C63 C62 C61 31.5(5) 2_566 2_566 n C61 C62 C61 91.3(6) . 2_566 n C64 C62 C61 117.7(7) . 2_566 n C66 C63 C61 116.8(16) . . n C66 C63 C62 21.3(8) . 2_566 n C61 C63 C62 97.8(11) . 2_566 n C66 C63 C64 141.2(15) . . n C61 C63 C64 24.4(7) . . n C62 C63 C64 121.9(10) 2_566 . n C66 C63 C60 164.8(14) . . n C61 C63 C60 52.2(8) . . n C62 C63 C60 149.9(9) 2_566 . n C64 C63 C60 28.6(5) . . n C61 C64 C60 125.4(17) . . n C61 C64 C65 84.2(12) . . n C60 C64 C65 148.3(15) . . n C61 C64 C63 30.0(9) . . n C60 C64 C63 97.5(12) . . n C65 C64 C63 113.5(10) . . n C61 C64 C62 59.4(10) . . n C60 C64 C62 168.2(13) . . n C65 C64 C62 24.8(4) . . n C63 C64 C62 88.9(8) . . n C62 C65 C64 102.7(12) . . n C62 C65 C66 21.6(9) . 2_566 n C64 C65 C66 123.5(8) . 2_566 n C62 C65 C61 72.4(10) . . n C64 C65 C61 30.3(5) . . n C66 C65 C61 93.3(6) 2_566 . n C63 C66 C62 138.7(15) . 2_566 n C63 C66 C65 159.5(13) . 2_566 n C62 C66 C65 20.9(8) 2_566 2_566 n C63 C66 C61 36.2(10) . . n C62 C66 C61 105.3(10) 2_566 . n C65 C66 C61 125.4(7) 2_566 . n C70 C67 C72 114.3(19) . . n C70 C67 C74 99.8(17) . . n C72 C67 C74 114(2) . . n C70 C67 C69 144.8(16) . . n C72 C67 C69 70.4(15) . . n C74 C67 C69 51.6(12) . . n C70 C67 C73 52.4(14) . 2_666 n C72 C67 C73 68.7(17) . 2_666 n C74 C67 C73 143.5(19) . 2_666 n C69 C67 C73 137.7(15) . 2_666 n C70 C67 C71 83.3(13) . 2_666 n C72 C67 C71 41.0(13) . 2_666 n C74 C67 C71 149.7(16) . 2_666 n C69 C67 C71 111.2(11) . 2_666 n C73 C67 C71 31.2(10) 2_666 2_666 n C70 C67 C68 146.5(14) . . n C72 C67 C68 59.7(14) . . n C74 C67 C68 60.9(12) . . n C69 C67 C68 10.8(7) . . n C73 C67 C68 127.4(14) 2_666 . n C71 C67 C68 100.4(9) 2_666 . n C69 C68 C71 166(3) . . n C69 C68 C72 117(2) . 2_666 n C71 C68 C72 48.9(11) . 2_666 n C69 C68 C72 59(2) . . n C71 C68 C72 107.2(13) . . n C72 C68 C72 58.5(12) 2_666 . n C69 C68 C74 14.9(18) . . n C71 C68 C74 163.6(14) . . n C72 C68 C74 119.5(12) 2_666 . n C72 C68 C74 61.4(9) . . n C69 C68 C73 164(2) . . n C71 C68 C73 12.6(13) . . n C72 C68 C73 54.9(12) 2_666 . n C72 C68 C73 113.0(13) . . n C74 C68 C73 174.3(13) . . n C69 C68 C67 28.3(18) . . n C71 C68 C67 137.8(12) . . n C72 C68 C67 88.9(10) 2_666 . n C72 C68 C67 30.8(7) . . n C74 C68 C67 33.0(7) . . n C73 C68 C67 141.8(12) . . n C69 C68 C75 159(2) . . n C71 C68 C75 34.9(11) . . n C72 C68 C75 83.8(11) 2_666 . n C72 C68 C75 141.6(12) . . n C74 C68 C75 152.7(11) . . n C73 C68 C75 32.1(10) . . n C67 C68 C75 172.4(10) . . n C68 C69 C74 158(3) . . n C68 C69 C67 141(2) . . n C74 C69 C67 46.1(10) . . n C68 C69 C72 101(2) . . n C74 C69 C72 81.4(13) . . n C67 C69 C72 39.8(8) . . n C68 C69 C71 9.2(17) . . n C74 C69 C71 159.3(14) . . n C67 C69 C71 132.0(11) . . n C72 C69 C71 92.4(11) . . n C68 C69 C72 46.6(19) . 2_666 n C74 C69 C72 134.4(14) . 2_666 n C67 C69 C72 94.5(11) . 2_666 n C72 C69 C72 55.2(12) . 2_666 n C71 C69 C72 37.5(7) . 2_666 n C67 C70 C73 91.0(18) . 2_666 n C67 C70 C74 41.8(11) . . n C73 C70 C74 127.7(17) 2_666 . n C67 C70 C72 33.0(11) . . n C73 C70 C72 63.4(15) 2_666 . n C74 C70 C72 64.4(10) . . n C67 C70 C71 64.4(11) . 2_666 n C73 C70 C71 27.0(14) 2_666 2_666 n C74 C70 C71 101.3(10) . 2_666 n C72 C70 C71 37.0(7) . 2_666 n C73 C71 C68 153(3) . . n C73 C71 C72 104(3) . 2_666 n C68 C71 C72 86.4(15) . 2_666 n C73 C71 C75 52(2) . . n C68 C71 C75 121.6(16) . . n C72 C71 C75 152.0(19) 2_666 . n C73 C71 C69 153(2) . . n C68 C71 C69 5.1(9) . . n C72 C71 C69 81.4(13) 2_666 . n C75 C71 C69 126.6(14) . . n C73 C71 C67 74(2) . 2_666 n C68 C71 C67 121.7(14) . 2_666 n C72 C71 C67 35.6(11) 2_666 2_666 n C75 C71 C67 116.4(14) . 2_666 n C69 C71 C67 116.8(10) . 2_666 n C73 C71 C70 42(2) . 2_666 n C68 C71 C70 146.4(13) . 2_666 n C72 C71 C70 63.4(12) 2_666 2_666 n C75 C71 C70 89.8(13) . 2_666 n C69 C71 C70 141.5(10) . 2_666 n C67 C71 C70 32.3(6) 2_666 2_666 n C73 C71 C72 141(2) . . n C68 C71 C72 46.1(9) . . n C72 C71 C72 40.6(15) 2_666 . n C75 C71 C72 166.3(14) . . n C69 C71 C72 41.2(7) . . n C67 C71 C72 75.6(10) 2_666 . n C70 C71 C72 103.6(9) 2_666 . n C67 C72 C71 103.4(19) . 2_666 n C67 C72 C69 69.8(15) . . n C71 C72 C69 170.6(19) 2_666 . n C67 C72 C68 147(2) . 2_666 n C71 C72 C68 44.7(10) 2_666 2_666 n C69 C72 C68 140.9(15) . 2_666 n C67 C72 C72 143(3) . 2_666 n C71 C72 C72 111(2) 2_666 2_666 n C69 C72 C72 74.1(14) . 2_666 n C68 C72 C72 66.9(14) 2_666 2_666 n C67 C72 C73 75.6(17) . 2_666 n C71 C72 C73 32.9(13) 2_666 2_666 n C69 C72 C73 143.7(18) . 2_666 n C68 C72 C73 75.4(15) 2_666 2_666 n C72 C72 C73 142(2) 2_666 2_666 n C67 C72 C70 32.7(11) . . n C71 C72 C70 79.6(13) 2_666 . n C69 C72 C70 96.3(13) . . n C68 C72 C70 122.6(14) 2_666 . n C72 C72 C70 166(2) 2_666 . n C73 C72 C70 47.4(12) 2_666 . n C67 C72 C68 89.5(16) . . n C71 C72 C68 165.3(18) 2_666 . n C69 C72 C68 19.7(6) . . n C68 C72 C68 121.5(12) 2_666 . n C72 C72 C68 54.6(12) 2_666 . n C73 C72 C68 161.7(18) 2_666 . n C70 C72 C68 115.0(13) . . n C67 C72 C74 34.2(12) . . n C71 C72 C74 134.4(17) 2_666 . n C69 C72 C74 41.4(8) . . n C68 C72 C74 173.3(15) 2_666 . n C72 C72 C74 114.2(18) 2_666 . n C73 C72 C74 102.4(16) 2_666 . n C70 C72 C74 55.1(9) . . n C68 C72 C74 60.0(9) . . n C67 C72 C69 163.2(19) . 2_666 n C71 C72 C69 61.1(12) 2_666 2_666 n C69 C72 C69 124.8(12) . 2_666 n C68 C72 C69 16.4(6) 2_666 2_666 n C72 C72 C69 50.7(12) 2_666 2_666 n C73 C72 C69 91.1(15) 2_666 2_666 n C70 C72 C69 137.7(13) . 2_666 n C68 C72 C69 105.3(10) . 2_666 n C74 C72 C69 162.5(14) . 2_666 n C67 C72 C71 116.1(17) . . n C71 C72 C71 139.4(15) 2_666 . n C69 C72 C71 46.4(8) . . n C68 C72 C71 94.8(10) 2_666 . n C72 C72 C71 28.0(10) 2_666 . n C73 C72 C71 166.1(17) 2_666 . n C70 C72 C71 140.4(12) . . n C68 C72 C71 26.7(6) . . n C74 C72 C71 86.2(10) . . n C69 C72 C71 78.6(8) 2_666 . n C71 C73 C75 91(3) . . n C71 C73 C70 111(3) . 2_666 n C75 C73 C70 142(3) . 2_666 n C71 C73 C72 43.2(18) . 2_666 n C75 C73 C72 132(3) . 2_666 n C70 C73 C72 69.3(16) 2_666 2_666 n C71 C73 C67 75(2) . 2_666 n C75 C73 C67 142(3) . 2_666 n C70 C73 C67 36.6(10) 2_666 2_666 n C72 C73 C67 35.7(10) 2_666 2_666 n C71 C73 C68 14.8(15) . . n C75 C73 C68 90(2) . . n C70 C73 C68 119(2) 2_666 . n C72 C73 C68 49.8(12) 2_666 . n C67 C73 C68 84.6(15) 2_666 . n C67 C74 C69 82.4(15) . . n C67 C74 C70 38.3(10) . . n C69 C74 C70 117.5(15) . . n C67 C74 C68 86.1(14) . . n C69 C74 C68 7.4(9) . . n C70 C74 C68 119.1(12) . . n C67 C74 C72 31.8(11) . . n C69 C74 C72 57.2(11) . . n C70 C74 C72 60.5(10) . . n C68 C74 C72 58.6(9) . . n C73 C75 C71 36.5(16) . . n C73 C75 C68 57.6(19) . . n C71 C75 C68 23.6(7) . . n N1 Mo1 O1 107.72(10) . . y N1 Mo1 O2 103.37(9) . . y O1 Mo1 O2 93.22(8) . . y N1 Mo1 O3 105.53(10) . . y O1 Mo1 O3 141.92(8) . . y O2 Mo1 O3 96.70(8) . . y N1 Mo1 N2 92.22(9) . . y O1 Mo1 N2 78.92(7) . . y O2 Mo1 N2 164.11(7) . . y O3 Mo1 N2 81.80(8) . . y C1 N2 C5 118.1(2) . . y C1 N2 Mo1 121.51(17) . . y C5 N2 Mo1 120.31(17) . . y Si1 O1 Mo1 170.47(13) . . y Si2 O2 Mo1 147.25(11) . . y Si3 O3 Mo1 146.06(12) . . y O1 Si1 C6 110.34(11) . . y O1 Si1 C12 106.57(10) . . y C6 Si1 C12 111.85(11) . . y O1 Si1 C18 109.66(11) . . y C6 Si1 C18 108.22(14) . . y C12 Si1 C18 110.20(14) . . y O2 Si2 C36 107.38(11) . . y O2 Si2 C30 109.61(10) . . y C36 Si2 C30 111.25(11) . . y O2 Si2 C24 111.30(10) . . y C36 Si2 C24 108.63(11) . . y C30 Si2 C24 108.68(11) . . y O3 Si3 C42 107.54(11) . . y O3 Si3 C54 109.24(11) . . y C42 Si3 C54 110.43(12) . . y O3 Si3 C48 108.28(11) . . y C42 Si3 C48 110.84(12) . . y C54 Si3 C48 110.44(13) . . y _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 31.59 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 4.420 _refine_diff_density_min -1.628 _refine_diff_density_rms 0.107 #===END