data_(NMe2)2Mo2[O2P(OtBu)2]2{OB[OSi(OtBu)3]2}2_compound6 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C68 H156 B2 Mo2 N2 O26 P2 Si4' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C68 H156 B2 Mo2 N2 O26 P2 Si4' _chemical_formula_weight 1805.75 _chemical_melting_point ? _chemical_compound_source ? 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' 'Si' 'Si' 0.0817 0.0704 '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' 'Mo' 'Mo' -1.6832 0.6857 '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)' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3363(2) _cell_length_b 14.41570(10) _cell_length_c 24.82460(10) _cell_angle_alpha 94.5390(10) _cell_angle_beta 92.3670(10) _cell_angle_gamma 93.16 _cell_volume 4745.37(8) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 8006 _cell_measurement_theta_min 1.75 _cell_measurement_theta_max 24.75 _exptl_crystal_description irregular _exptl_crystal_colour purple _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.264 _exptl_crystal_density_method 'not measures' _exptl_crystal_F_000 1932 _exptl_absorpt_coefficient_mu 0.415 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.48813 _exptl_absorpt_correction_T_max 0.95624 _exptl_absorpt_process_details 'Blessing, 1995' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Bruker SMART CCD' _diffrn_measurement_method \w-scans _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30459 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_sigmaI/netI 0.0855 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 24.70 _reflns_number_total 15270 _reflns_number_observed 8790 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXTL-XS (Bruker, 1995)' _computing_structure_refinement 'SHELXTL-XL (Bruker, 1995)' _computing_molecular_graphics 'SHELXTL-XP (Bruker, 1995)' _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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. SADABS was used for data correction, hence Tmax/Tmin may differ slightly from expected values. SAINT was used for cell determination, hence su's may be deflated. High thermal motion in some of the t-Bu groups is exhibited as disorder in the relevant atoms. A pseudo translation along B was detected by ADDSYM (Mo coordinates are close to 1/2 1 1/2). ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] 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 'fixed' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15270 _refine_ls_number_parameters 955 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0947 _refine_ls_R_factor_obs 0.0470 _refine_ls_wR_factor_all 0.1221 _refine_ls_wR_factor_obs 0.1067 _refine_ls_goodness_of_fit_all 0.903 _refine_ls_goodness_of_fit_obs 1.062 _refine_ls_restrained_S_all 0.903 _refine_ls_restrained_S_obs 1.062 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Mo1 Mo 0.28285(3) 0.56317(2) 0.27700(2) 0.01356(12) Uani 1 d . . Mo2 Mo 0.21264(3) 0.44604(3) 0.22006(2) 0.01361(12) Uani 1 d . . P1 P 0.29109(9) 0.61419(8) 0.15723(5) 0.0162(3) Uani 1 d . . P2 P 0.20920(9) 0.39230(8) 0.33884(5) 0.0160(3) Uani 1 d . . Si1 Si 0.28901(10) 0.76584(8) 0.41705(5) 0.0165(3) Uani 1 d . . Si2 Si -0.07264(10) 0.76490(9) 0.31705(6) 0.0181(3) Uani 1 d . . Si3 Si 0.57879(10) 0.25740(8) 0.18045(5) 0.0172(3) Uani 1 d . . Si4 Si 0.21692(10) 0.23131(8) 0.08394(5) 0.0181(3) Uani 1 d . . B1 B 0.1384(4) 0.7144(3) 0.3383(2) 0.0172(13) Uani 1 d . . B2 B 0.3642(4) 0.2958(3) 0.1618(2) 0.0185(13) Uani 1 d . . N1 N 0.4159(3) 0.5211(2) 0.2877(2) 0.0167(9) Uani 1 d . . N2 N 0.0781(3) 0.4859(2) 0.20972(14) 0.0139(9) Uani 1 d . . O1 O 0.3193(2) 0.6483(2) 0.21590(12) 0.0173(7) Uani 1 d . . O2 O 0.2546(2) 0.5124(2) 0.15099(12) 0.0163(7) Uani 1 d . . O3 O 0.3808(2) 0.6333(2) 0.11984(13) 0.0210(8) Uani 1 d . . O4 O 0.2072(2) 0.6727(2) 0.13327(13) 0.0231(8) Uani 1 d . . O5 O 0.2385(2) 0.4955(2) 0.34521(12) 0.0165(7) Uani 1 d . . O6 O 0.1791(2) 0.3587(2) 0.28037(12) 0.0164(7) Uani 1 d . . O7 O 0.3007(2) 0.3396(2) 0.35996(13) 0.0193(7) Uani 1 d . . O8 O 0.1244(2) 0.3656(2) 0.37758(12) 0.0201(8) Uani 1 d . . O9 O 0.1884(2) 0.6591(2) 0.30543(12) 0.0167(7) Uani 1 d . . O10 O 0.1779(2) 0.7585(2) 0.38750(13) 0.0188(8) Uani 1 d . . O11 O 0.0408(2) 0.7363(2) 0.32517(13) 0.0237(8) Uani 1 d . . O12 O 0.3013(2) 0.6678(2) 0.44304(13) 0.0248(8) Uani 1 d . . O13 O 0.3001(2) 0.8558(2) 0.46073(13) 0.0258(8) Uani 1 d . . O14 O 0.3771(2) 0.7821(2) 0.37487(12) 0.0188(8) Uani 1 d . . O15 O -0.1498(2) 0.6992(2) 0.34814(13) 0.0217(8) Uani 1 d . . O16 O -0.0879(2) 0.8717(2) 0.33909(13) 0.0219(8) Uani 1 d . . O17 O -0.0998(2) 0.7475(2) 0.25269(13) 0.0225(8) Uani 1 d . . O18 O 0.3095(2) 0.3521(2) 0.19266(12) 0.0176(7) Uani 1 d . . O19 O 0.4648(2) 0.2865(2) 0.17504(13) 0.0224(8) Uani 1 d . . O20 O 0.3264(2) 0.2433(2) 0.11581(12) 0.0171(7) Uani 1 d . . O21 O 0.6172(2) 0.2913(2) 0.24205(13) 0.0204(7) Uani 1 d . . O22 O 0.6502(2) 0.3110(2) 0.14008(13) 0.0197(8) Uani 1 d . . O23 O 0.5885(2) 0.1459(2) 0.16655(13) 0.0212(8) Uani 1 d . . O24 O 0.2131(2) 0.1397(2) 0.04147(13) 0.0243(8) Uani 1 d . . O25 O 0.1244(2) 0.2164(2) 0.12338(12) 0.0186(8) Uani 1 d . . O26 O 0.2029(2) 0.3275(2) 0.05591(13) 0.0253(8) Uani 1 d . . C1 C 0.4865(3) 0.5948(3) 0.3150(2) 0.0226(12) Uani 1 d . . H1A H 0.4536(3) 0.6540(3) 0.3182(2) 0.034 Uiso 1 calc R . H1B H 0.5463(3) 0.6017(3) 0.2936(2) 0.034 Uiso 1 calc R . H1C H 0.5064(3) 0.5775(3) 0.3511(2) 0.034 Uiso 1 calc R . C2 C 0.4644(3) 0.4331(3) 0.2829(2) 0.0198(11) Uani 1 d . . H2A H 0.4174(3) 0.3846(3) 0.2649(2) 0.030 Uiso 1 calc R . H2B H 0.4842(3) 0.4156(3) 0.3190(2) 0.030 Uiso 1 calc R . H2C H 0.5241(3) 0.4398(3) 0.2615(2) 0.030 Uiso 1 calc R . C3 C 0.0162(3) 0.4164(3) 0.1747(2) 0.0267(12) Uani 1 d . . H3A H 0.0532(3) 0.3600(3) 0.1683(2) 0.040 Uiso 1 calc R . H3B H 0.0004(3) 0.4418(3) 0.1401(2) 0.040 Uiso 1 calc R . H3C H -0.0463(3) 0.4010(3) 0.1923(2) 0.040 Uiso 1 calc R . C4 C 0.0242(3) 0.5704(3) 0.2196(2) 0.0191(11) Uani 1 d . . H4A H 0.0662(3) 0.6163(3) 0.2430(2) 0.029 Uiso 1 calc R . H4B H -0.0383(3) 0.5555(3) 0.2373(2) 0.029 Uiso 1 calc R . H4C H 0.0084(3) 0.5963(3) 0.1851(2) 0.029 Uiso 1 calc R . C5 C 0.4645(3) 0.5721(3) 0.1080(2) 0.0206(12) Uani 1 d . . C6 C 0.5411(4) 0.6376(3) 0.0839(2) 0.0334(14) Uani 1 d . . H6A H 0.5120(4) 0.6592(3) 0.0506(2) 0.050 Uiso 1 calc R . H6B H 0.6016(4) 0.6044(3) 0.0758(2) 0.050 Uiso 1 calc R . H6C H 0.5589(4) 0.6913(3) 0.1099(2) 0.050 Uiso 1 calc R . C7 C 0.5061(3) 0.5371(3) 0.1595(2) 0.0292(13) Uani 1 d . . H7A H 0.5306(3) 0.5902(3) 0.1846(2) 0.044 Uiso 1 calc R . H7B H 0.5618(3) 0.4974(3) 0.1512(2) 0.044 Uiso 1 calc R . H7C H 0.4531(3) 0.5009(3) 0.1761(2) 0.044 Uiso 1 calc R . C8 C 0.4254(4) 0.4937(3) 0.0673(2) 0.0299(13) Uani 1 d . . H8A H 0.3992(4) 0.5197(3) 0.0347(2) 0.045 Uiso 1 calc R . H8B H 0.3715(4) 0.4570(3) 0.0829(2) 0.045 Uiso 1 calc R . H8C H 0.4801(4) 0.4535(3) 0.0581(2) 0.045 Uiso 1 calc R . C9 C 0.2029(4) 0.7764(3) 0.1384(2) 0.0271(13) Uani 1 d . . C10 C 0.1409(5) 0.7975(4) 0.0906(3) 0.075(2) Uani 1 d . . H10A H 0.0750(5) 0.7639(4) 0.0906(3) 0.112 Uiso 1 calc R . H10B H 0.1744(5) 0.7779(4) 0.0576(3) 0.112 Uiso 1 calc R . H10C H 0.1321(5) 0.8647(4) 0.0920(3) 0.112 Uiso 1 calc R . C11 C 0.3049(4) 0.8256(4) 0.1409(3) 0.060(2) Uani 1 d . . H11A H 0.3432(4) 0.8097(4) 0.1730(3) 0.090 Uiso 1 calc R . H11B H 0.2980(4) 0.8931(4) 0.1428(3) 0.090 Uiso 1 calc R . H11C H 0.3403(4) 0.8064(4) 0.1084(3) 0.090 Uiso 1 calc R . C12 C 0.1519(5) 0.7988(4) 0.1904(2) 0.057(2) Uani 1 d . . H12A H 0.1953(5) 0.7838(4) 0.2210(2) 0.086 Uiso 1 calc R . H12B H 0.0879(5) 0.7618(4) 0.1900(2) 0.086 Uiso 1 calc R . H12C H 0.1392(5) 0.8652(4) 0.1941(2) 0.086 Uiso 1 calc R . C13 C 0.3068(4) 0.2382(3) 0.3667(2) 0.0252(12) Uani 1 d . . C14 C 0.4175(4) 0.2235(3) 0.3633(2) 0.0348(13) Uani 1 d . . H14A H 0.4549(4) 0.2622(3) 0.3925(2) 0.052 Uiso 1 calc R . H14B H 0.4403(4) 0.2411(3) 0.3283(2) 0.052 Uiso 1 calc R . H14C H 0.4292(4) 0.1577(3) 0.3670(2) 0.052 Uiso 1 calc R . C15 C 0.2462(4) 0.1807(3) 0.3230(2) 0.0403(15) Uani 1 d . . H15A H 0.1749(4) 0.1919(3) 0.3264(2) 0.060 Uiso 1 calc R . H15B H 0.2564(4) 0.1146(3) 0.3263(2) 0.060 Uiso 1 calc R . H15C H 0.2676(4) 0.1979(3) 0.2876(2) 0.060 Uiso 1 calc R . C16 C 0.2702(4) 0.2223(4) 0.4225(2) 0.0407(15) Uani 1 d . . H16A H 0.3120(4) 0.2613(4) 0.4499(2) 0.061 Uiso 1 calc R . H16B H 0.2751(4) 0.1565(4) 0.4292(2) 0.061 Uiso 1 calc R . H16C H 0.2001(4) 0.2388(4) 0.4246(2) 0.061 Uiso 1 calc R . C17 C 0.0392(3) 0.4242(3) 0.3923(2) 0.0223(12) Uani 1 d . . C18 C -0.0037(3) 0.4647(3) 0.3424(2) 0.0238(12) Uani 1 d . . H18A H -0.0282(3) 0.4140(3) 0.3157(2) 0.036 Uiso 1 calc R . H18B H 0.0488(3) 0.5032(3) 0.3268(2) 0.036 Uiso 1 calc R . H18C H -0.0595(3) 0.5032(3) 0.3524(2) 0.036 Uiso 1 calc R . C19 C 0.0789(3) 0.4983(3) 0.4357(2) 0.0273(13) Uani 1 d . . H19A H 0.1057(3) 0.4685(3) 0.4669(2) 0.041 Uiso 1 calc R . H19B H 0.0242(3) 0.5372(3) 0.4468(2) 0.041 Uiso 1 calc R . H19C H 0.1325(3) 0.5373(3) 0.4213(2) 0.041 Uiso 1 calc R . C20 C -0.0354(3) 0.3550(3) 0.4152(2) 0.0312(13) Uani 1 d . . H20A H -0.0601(3) 0.3077(3) 0.3865(2) 0.047 Uiso 1 calc R . H20B H -0.0921(3) 0.3883(3) 0.4294(2) 0.047 Uiso 1 calc R . H20C H -0.0019(3) 0.3248(3) 0.4444(2) 0.047 Uiso 1 calc R . C21 C 0.3780(3) 0.6259(3) 0.4738(2) 0.0206(11) Uani 1 d . . C22 C 0.3416(4) 0.6174(3) 0.5310(2) 0.0321(13) Uani 1 d . . H22A H 0.3346(4) 0.6798(3) 0.5487(2) 0.048 Uiso 1 calc R . H22B H 0.3905(4) 0.5849(3) 0.5520(2) 0.048 Uiso 1 calc R . H22C H 0.2764(4) 0.5822(3) 0.5290(2) 0.048 Uiso 1 calc R . C23 C 0.4779(3) 0.6837(3) 0.4754(2) 0.0295(13) Uani 1 d . . H23A H 0.4694(3) 0.7459(3) 0.4930(2) 0.044 Uiso 1 calc R . H23B H 0.4992(3) 0.6893(3) 0.4385(2) 0.044 Uiso 1 calc R . H23C H 0.5290(3) 0.6529(3) 0.4959(2) 0.044 Uiso 1 calc R . C24 C 0.3885(4) 0.5291(3) 0.4468(2) 0.0304(13) Uani 1 d . . H24A H 0.3238(4) 0.4932(3) 0.4462(2) 0.046 Uiso 1 calc R . H24B H 0.4392(4) 0.4975(3) 0.4671(2) 0.046 Uiso 1 calc R . H24C H 0.4094(4) 0.5339(3) 0.4097(2) 0.046 Uiso 1 calc R . C25 C 0.2526(4) 0.8904(3) 0.5085(2) 0.0238(12) Uani 1 d . . C26 C 0.1571(4) 0.8316(3) 0.5167(2) 0.0361(14) Uani 1 d . . H26A H 0.1104(4) 0.8334(3) 0.4853(2) 0.054 Uiso 1 calc R . H26B H 0.1256(4) 0.8563(3) 0.5493(2) 0.054 Uiso 1 calc R . H26C H 0.1737(4) 0.7670(3) 0.5206(2) 0.054 Uiso 1 calc R . C27 C 0.3291(4) 0.8910(3) 0.5558(2) 0.0347(13) Uani 1 d . . H27A H 0.3891(4) 0.9298(3) 0.5486(2) 0.052 Uiso 1 calc R . H27B H 0.3479(4) 0.8272(3) 0.5602(2) 0.052 Uiso 1 calc R . H27C H 0.2997(4) 0.9165(3) 0.5889(2) 0.052 Uiso 1 calc R . C28 C 0.2279(4) 0.9911(3) 0.4999(2) 0.0384(14) Uani 1 d . . H28A H 0.2902(4) 1.0281(3) 0.4948(2) 0.058 Uiso 1 calc R . H28B H 0.1953(4) 1.0180(3) 0.5317(2) 0.058 Uiso 1 calc R . H28C H 0.1827(4) 0.9916(3) 0.4679(2) 0.058 Uiso 1 calc R . C29 C 0.4071(4) 0.8654(3) 0.3486(2) 0.0211(12) Uani 1 d . . C30 C 0.3154(4) 0.9163(3) 0.3323(2) 0.0305(13) Uani 1 d . . H30A H 0.2710(4) 0.8749(3) 0.3075(2) 0.046 Uiso 1 calc R . H30B H 0.3368(4) 0.9717(3) 0.3144(2) 0.046 Uiso 1 calc R . H30C H 0.2793(4) 0.9351(3) 0.3646(2) 0.046 Uiso 1 calc R . C31 C 0.4788(4) 0.9263(3) 0.3873(2) 0.0346(14) Uani 1 d . . H31A H 0.5368(4) 0.8912(3) 0.3969(2) 0.052 Uiso 1 calc R . H31B H 0.4442(4) 0.9452(3) 0.4201(2) 0.052 Uiso 1 calc R . H31C H 0.5016(4) 0.9819(3) 0.3698(2) 0.052 Uiso 1 calc R . C32 C 0.4606(4) 0.8310(3) 0.2984(2) 0.0271(13) Uani 1 d . . H32A H 0.5197(4) 0.7982(3) 0.3093(2) 0.041 Uiso 1 calc R . H32B H 0.4818(4) 0.8843(3) 0.2786(2) 0.041 Uiso 1 calc R . H32C H 0.4146(4) 0.7883(3) 0.2752(2) 0.041 Uiso 1 calc R . C33 C -0.1848(4) 0.7083(3) 0.4025(2) 0.0248(12) Uani 1 d . . C34 C -0.2256(4) 0.6099(3) 0.4135(2) 0.0373(14) Uani 1 d . . H34A H -0.2802(4) 0.5890(3) 0.3869(2) 0.056 Uiso 1 calc R . H34B H -0.2512(4) 0.6113(3) 0.4500(2) 0.056 Uiso 1 calc R . H34C H -0.1715(4) 0.5667(3) 0.4106(2) 0.056 Uiso 1 calc R . C35 C -0.0998(4) 0.7423(4) 0.4433(2) 0.0352(14) Uani 1 d . . H35A H -0.0458(4) 0.6989(4) 0.4411(2) 0.053 Uiso 1 calc R . H35B H -0.1253(4) 0.7457(4) 0.4799(2) 0.053 Uiso 1 calc R . H35C H -0.0737(4) 0.8043(4) 0.4353(2) 0.053 Uiso 1 calc R . C36 C -0.2704(4) 0.7746(3) 0.4049(2) 0.0309(13) Uani 1 d . . H36A H -0.3242(4) 0.7515(3) 0.3784(2) 0.046 Uiso 1 calc R . H36B H -0.2451(4) 0.8368(3) 0.3967(2) 0.046 Uiso 1 calc R . H36C H -0.2967(4) 0.7781(3) 0.4413(2) 0.046 Uiso 1 calc R . C37 C -0.0289(4) 0.9578(3) 0.3358(2) 0.0255(12) Uani 1 d . . C38 C -0.1044(4) 1.0336(3) 0.3303(2) 0.0382(14) Uani 1 d . . H38A H -0.1468(4) 1.0361(3) 0.3617(2) 0.057 Uiso 1 calc R . H38B H -0.1467(4) 1.0188(3) 0.2972(2) 0.057 Uiso 1 calc R . H38C H -0.0679(4) 1.0941(3) 0.3286(2) 0.057 Uiso 1 calc R . C39 C 0.0340(4) 0.9776(3) 0.3881(2) 0.0351(13) Uani 1 d . . H39A H -0.0101(4) 0.9803(3) 0.4187(2) 0.053 Uiso 1 calc R . H39B H 0.0724(4) 1.0374(3) 0.3875(2) 0.053 Uiso 1 calc R . H39C H 0.0805(4) 0.9279(3) 0.3918(2) 0.053 Uiso 1 calc R . C40 C 0.0370(4) 0.9532(3) 0.2876(2) 0.0305(13) Uani 1 d . . H40A H -0.0052(4) 0.9404(3) 0.2543(2) 0.046 Uiso 1 calc R . H40B H 0.0834(4) 0.9033(3) 0.2908(2) 0.046 Uiso 1 calc R . H40C H 0.0754(4) 1.0129(3) 0.2865(2) 0.046 Uiso 1 calc R . C41 C -0.1911(4) 0.7549(3) 0.2204(2) 0.0262(12) Uani 1 d . . C42 C -0.2224(5) 0.6599(4) 0.1960(4) 0.110(4) Uani 1 d . . H42A H -0.1675(5) 0.6347(4) 0.1754(4) 0.165 Uiso 1 calc R . H42B H -0.2818(5) 0.6629(4) 0.1717(4) 0.165 Uiso 1 calc R . H42C H -0.2387(5) 0.6194(4) 0.2247(4) 0.165 Uiso 1 calc R . C43 C -0.2734(5) 0.7947(6) 0.2519(3) 0.086(3) Uani 1 d . . H43A H -0.2516(5) 0.8574(6) 0.2677(3) 0.129 Uiso 1 calc R . H43B H -0.2899(5) 0.7548(6) 0.2808(3) 0.129 Uiso 1 calc R . H43C H -0.3330(5) 0.7982(6) 0.2278(3) 0.129 Uiso 1 calc R . C44 C -0.1643(5) 0.8179(6) 0.1763(3) 0.094(3) Uani 1 d . . H44A H -0.1437(5) 0.8805(6) 0.1928(3) 0.141 Uiso 1 calc R . H44B H -0.2229(5) 0.8213(6) 0.1516(3) 0.141 Uiso 1 calc R . H44C H -0.1089(5) 0.7926(6) 0.1562(3) 0.141 Uiso 1 calc R . C45 C 0.7151(3) 0.3239(3) 0.2670(2) 0.0225(11) Uani 1 d . . C46 C 0.7031(4) 0.3222(4) 0.3271(2) 0.0368(14) Uani 1 d . . H46A H 0.6869(4) 0.2581(4) 0.3357(2) 0.055 Uiso 1 calc R . H46B H 0.6486(4) 0.3615(4) 0.3380(2) 0.055 Uiso 1 calc R . H46C H 0.7659(4) 0.3459(4) 0.3465(2) 0.055 Uiso 1 calc R . C47 C 0.7403(4) 0.4224(3) 0.2524(2) 0.0357(14) Uani 1 d . . H47A H 0.7478(4) 0.4221(3) 0.2133(2) 0.054 Uiso 1 calc R . H47B H 0.8033(4) 0.4466(3) 0.2715(2) 0.054 Uiso 1 calc R . H47C H 0.6860(4) 0.4623(3) 0.2630(2) 0.054 Uiso 1 calc R . C48 C 0.7960(3) 0.2590(3) 0.2478(2) 0.0307(13) Uani 1 d . . H48A H 0.8025(3) 0.2612(3) 0.2088(2) 0.046 Uiso 1 calc R . H48B H 0.7769(3) 0.1950(3) 0.2558(2) 0.046 Uiso 1 calc R . H48C H 0.8605(3) 0.2791(3) 0.2667(2) 0.046 Uiso 1 calc R . C49 C 0.6821(4) 0.2885(3) 0.0864(2) 0.0259(13) Uani 1 d . . C50 C 0.7200(4) 0.3819(3) 0.0661(2) 0.0376(15) Uani 1 d . . H50A H 0.7759(4) 0.4096(3) 0.0900(2) 0.056 Uiso 1 calc R . H50B H 0.6652(4) 0.4245(3) 0.0661(2) 0.056 Uiso 1 calc R . H50C H 0.7429(4) 0.3710(3) 0.0293(2) 0.056 Uiso 1 calc R . C51 C 0.7688(4) 0.2237(3) 0.0890(2) 0.0346(14) Uani 1 d . . H51A H 0.8241(4) 0.2542(3) 0.1124(2) 0.052 Uiso 1 calc R . H51B H 0.7925(4) 0.2098(3) 0.0526(2) 0.052 Uiso 1 calc R . H51C H 0.7456(4) 0.1656(3) 0.1038(2) 0.052 Uiso 1 calc R . C52 C 0.5953(4) 0.2433(4) 0.0505(2) 0.0396(15) Uani 1 d . . H52A H 0.5406(4) 0.2859(4) 0.0493(2) 0.059 Uiso 1 calc R . H52B H 0.5711(4) 0.1853(4) 0.0650(2) 0.059 Uiso 1 calc R . H52C H 0.6180(4) 0.2294(4) 0.0138(2) 0.059 Uiso 1 calc R . C53 C 0.5519(4) 0.0655(3) 0.1928(2) 0.0241(12) Uani 1 d . . C54 C 0.6182(4) 0.0578(4) 0.2439(2) 0.046(2) Uani 1 d . . H54A H 0.6108(4) 0.1121(4) 0.2694(2) 0.069 Uiso 1 calc R . H54B H 0.6886(4) 0.0553(4) 0.2343(2) 0.069 Uiso 1 calc R . H54C H 0.5976(4) 0.0009(4) 0.2607(2) 0.069 Uiso 1 calc R . C55 C 0.5617(4) -0.0172(3) 0.1529(2) 0.0381(14) Uani 1 d . . H55A H 0.6324(4) -0.0218(3) 0.1443(2) 0.057 Uiso 1 calc R . H55B H 0.5215(4) -0.0096(3) 0.1198(2) 0.057 Uiso 1 calc R . H55C H 0.5376(4) -0.0741(3) 0.1686(2) 0.057 Uiso 1 calc R . C56 C 0.4433(3) 0.0745(3) 0.2070(2) 0.0308(13) Uani 1 d . . H56A H 0.4385(3) 0.1287(3) 0.2330(2) 0.046 Uiso 1 calc R . H56B H 0.4186(3) 0.0181(3) 0.2230(2) 0.046 Uiso 1 calc R . H56C H 0.4024(3) 0.0826(3) 0.1741(2) 0.046 Uiso 1 calc R . C57 C 0.2842(4) 0.0958(3) 0.0066(2) 0.0276(12) Uani 1 d . . C58 C 0.3495(4) 0.1693(3) -0.0194(2) 0.0312(13) Uani 1 d . . H58A H 0.3894(4) 0.2079(3) 0.0089(2) 0.047 Uiso 1 calc R . H58B H 0.3062(4) 0.2088(3) -0.0394(2) 0.047 Uiso 1 calc R . H58C H 0.3945(4) 0.1382(3) -0.0443(2) 0.047 Uiso 1 calc R . C59 C 0.2218(5) 0.0351(4) -0.0350(2) 0.056(2) Uani 1 d . . H59A H 0.1800(5) 0.0739(4) -0.0563(2) 0.085 Uiso 1 calc R . H59B H 0.1787(5) -0.0090(4) -0.0171(2) 0.085 Uiso 1 calc R . H59C H 0.2659(5) 0.0007(4) -0.0590(2) 0.085 Uiso 1 calc R . C60 C 0.3515(4) 0.0392(4) 0.0413(2) 0.054(2) Uani 1 d . . H60A H 0.3910(4) 0.0815(4) 0.0680(2) 0.081 Uiso 1 calc R . H60B H 0.3969(4) 0.0049(4) 0.0182(2) 0.081 Uiso 1 calc R . H60C H 0.3096(4) -0.0048(4) 0.0600(2) 0.081 Uiso 1 calc R . C61 C 0.0876(3) 0.1344(3) 0.1486(2) 0.0206(12) Uani 1 d . . C62 C 0.0212(4) 0.0729(3) 0.1080(2) 0.0359(14) Uani 1 d . . H62A H -0.0346(4) 0.1081(3) 0.0951(2) 0.054 Uiso 1 calc R . H62B H -0.0055(4) 0.0184(3) 0.1251(2) 0.054 Uiso 1 calc R . H62C H 0.0607(4) 0.0523(3) 0.0773(2) 0.054 Uiso 1 calc R . C63 C 0.0260(3) 0.1715(3) 0.1956(2) 0.0268(12) Uani 1 d . . H63A H 0.0698(3) 0.2112(3) 0.2216(2) 0.040 Uiso 1 calc R . H63B H -0.0035(3) 0.1190(3) 0.2136(2) 0.040 Uiso 1 calc R . H63C H -0.0278(3) 0.2080(3) 0.1817(2) 0.040 Uiso 1 calc R . C64 C 0.1760(4) 0.0834(3) 0.1701(2) 0.0295(13) Uani 1 d . . H64A H 0.2170(4) 0.1254(3) 0.1963(2) 0.044 Uiso 1 calc R . H64B H 0.2170(4) 0.0629(3) 0.1401(2) 0.044 Uiso 1 calc R . H64C H 0.1508(4) 0.0290(3) 0.1879(2) 0.044 Uiso 1 calc R . C65 C 0.1271(4) 0.3606(3) 0.0201(2) 0.0277(13) Uani 1 d . . C66 C 0.1558(4) 0.3400(4) -0.0373(2) 0.047(2) Uani 1 d . . H66A H 0.2226(4) 0.3691(4) -0.0421(2) 0.070 Uiso 1 calc R . H66B H 0.1066(4) 0.3649(4) -0.0619(2) 0.070 Uiso 1 calc R . H66D H 0.1569(4) 0.2724(4) -0.0454(2) 0.070 Uiso 1 calc R . C67 C 0.1292(4) 0.4659(3) 0.0342(2) 0.045(2) Uani 1 d . . H67A H 0.1103(4) 0.4784(3) 0.0717(2) 0.067 Uiso 1 calc R . H67D H 0.0815(4) 0.4936(3) 0.0099(2) 0.067 Uiso 1 calc R . H67B H 0.1971(4) 0.4933(3) 0.0300(2) 0.067 Uiso 1 calc R . C68 C 0.0232(3) 0.3156(3) 0.0281(2) 0.0296(13) Uani 1 d . . H68D H 0.0051(3) 0.3295(3) 0.0657(2) 0.044 Uiso 1 calc R . H68A H 0.0240(3) 0.2480(3) 0.0203(2) 0.044 Uiso 1 calc R . H68B H -0.0263(3) 0.3405(3) 0.0037(2) 0.044 Uiso 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 Mo1 0.0117(2) 0.0118(2) 0.0174(3) 0.0023(2) 0.0002(2) 0.0019(2) Mo2 0.0119(2) 0.0118(2) 0.0173(3) 0.0018(2) 0.0004(2) 0.0021(2) P1 0.0161(7) 0.0141(6) 0.0185(8) 0.0026(5) 0.0002(6) 0.0011(5) P2 0.0166(7) 0.0139(6) 0.0180(8) 0.0034(5) 0.0006(6) 0.0017(5) Si1 0.0172(7) 0.0153(6) 0.0168(8) 0.0022(6) -0.0012(6) -0.0004(5) Si2 0.0146(7) 0.0204(7) 0.0201(8) 0.0036(6) 0.0010(6) 0.0053(5) Si3 0.0147(7) 0.0169(6) 0.0205(8) 0.0025(6) 0.0007(6) 0.0046(5) Si4 0.0187(8) 0.0168(7) 0.0186(8) 0.0020(6) -0.0006(6) -0.0001(6) B1 0.020(3) 0.013(3) 0.018(3) 0.005(2) 0.002(3) -0.003(2) B2 0.017(3) 0.014(3) 0.026(4) 0.013(3) 0.002(3) 0.000(2) N1 0.010(2) 0.018(2) 0.023(2) 0.002(2) 0.003(2) 0.003(2) N2 0.011(2) 0.018(2) 0.014(2) 0.004(2) 0.003(2) 0.004(2) O1 0.016(2) 0.015(2) 0.021(2) 0.0018(14) 0.001(2) 0.0012(13) O2 0.017(2) 0.014(2) 0.018(2) 0.0009(13) 0.0009(15) 0.0012(13) O3 0.023(2) 0.017(2) 0.024(2) 0.0057(14) 0.006(2) 0.0029(14) O4 0.024(2) 0.015(2) 0.030(2) -0.0004(14) -0.010(2) 0.0047(14) O5 0.016(2) 0.0097(15) 0.024(2) 0.0021(13) -0.004(2) 0.0022(13) O6 0.018(2) 0.013(2) 0.017(2) -0.0002(14) -0.002(2) 0.0020(13) O7 0.020(2) 0.013(2) 0.025(2) 0.0051(14) -0.005(2) 0.0040(13) O8 0.020(2) 0.018(2) 0.023(2) 0.0061(14) 0.006(2) 0.0015(14) O9 0.019(2) 0.015(2) 0.017(2) 0.0006(14) -0.001(2) 0.0044(13) O10 0.016(2) 0.018(2) 0.022(2) -0.0010(14) 0.001(2) 0.0008(14) O11 0.014(2) 0.029(2) 0.028(2) 0.001(2) -0.001(2) 0.0067(14) O12 0.024(2) 0.019(2) 0.033(2) 0.012(2) -0.004(2) 0.0000(14) O13 0.033(2) 0.024(2) 0.018(2) -0.005(2) 0.006(2) -0.005(2) O14 0.023(2) 0.013(2) 0.021(2) 0.0062(14) 0.003(2) 0.0026(13) O15 0.024(2) 0.022(2) 0.020(2) 0.0078(14) 0.001(2) 0.0036(14) O16 0.021(2) 0.017(2) 0.028(2) 0.0010(14) 0.008(2) 0.0044(14) O17 0.019(2) 0.029(2) 0.021(2) 0.0042(15) -0.001(2) 0.0090(14) O18 0.017(2) 0.017(2) 0.019(2) -0.0002(14) -0.002(2) 0.0038(14) O19 0.015(2) 0.023(2) 0.028(2) -0.0019(15) 0.000(2) 0.0017(14) O20 0.016(2) 0.021(2) 0.014(2) 0.0007(14) -0.001(2) 0.0011(14) O21 0.015(2) 0.023(2) 0.023(2) 0.0033(14) -0.0024(15) 0.0037(14) O22 0.021(2) 0.019(2) 0.020(2) 0.0052(14) 0.004(2) 0.0023(14) O23 0.019(2) 0.013(2) 0.032(2) 0.0068(14) 0.004(2) 0.0052(13) O24 0.022(2) 0.027(2) 0.023(2) -0.002(2) 0.002(2) -0.0029(15) O25 0.016(2) 0.017(2) 0.023(2) 0.0063(14) 0.001(2) 0.0006(13) O26 0.021(2) 0.023(2) 0.032(2) 0.013(2) -0.005(2) -0.0004(14) C1 0.017(3) 0.019(2) 0.030(3) -0.001(2) -0.006(2) -0.001(2) C2 0.018(3) 0.018(2) 0.024(3) 0.001(2) -0.001(2) 0.006(2) C3 0.019(3) 0.023(3) 0.036(3) -0.005(2) -0.005(2) 0.000(2) C4 0.017(3) 0.015(2) 0.025(3) -0.001(2) -0.004(2) 0.003(2) C5 0.016(3) 0.025(3) 0.022(3) 0.005(2) 0.003(2) 0.004(2) C6 0.025(3) 0.041(3) 0.036(4) 0.012(3) 0.005(3) -0.002(2) C7 0.020(3) 0.037(3) 0.033(3) 0.011(3) 0.004(3) 0.005(2) C8 0.027(3) 0.035(3) 0.028(3) 0.000(3) 0.003(3) 0.005(2) C9 0.033(3) 0.019(3) 0.033(3) 0.012(2) 0.000(3) 0.010(2) C10 0.119(6) 0.030(3) 0.073(5) 0.014(3) -0.053(5) 0.006(4) C11 0.057(4) 0.025(3) 0.098(6) 0.026(3) -0.020(4) -0.004(3) C12 0.085(5) 0.029(3) 0.061(5) 0.011(3) 0.023(4) 0.014(3) C13 0.028(3) 0.012(2) 0.036(3) 0.008(2) -0.003(3) 0.003(2) C14 0.029(3) 0.028(3) 0.049(4) 0.011(3) -0.003(3) 0.012(2) C15 0.044(4) 0.015(3) 0.061(4) 0.004(3) -0.015(3) 0.003(2) C16 0.036(3) 0.046(3) 0.044(4) 0.028(3) 0.005(3) 0.007(3) C17 0.017(3) 0.029(3) 0.023(3) 0.009(2) 0.007(2) 0.003(2) C18 0.018(3) 0.028(3) 0.025(3) 0.005(2) -0.005(2) 0.003(2) C19 0.025(3) 0.030(3) 0.027(3) 0.000(2) 0.006(3) 0.005(2) C20 0.022(3) 0.043(3) 0.030(3) 0.015(3) 0.003(3) -0.007(2) C21 0.020(3) 0.024(3) 0.019(3) 0.007(2) -0.005(2) 0.004(2) C22 0.040(3) 0.032(3) 0.026(3) 0.010(2) 0.002(3) 0.004(2) C23 0.023(3) 0.030(3) 0.035(3) 0.005(2) -0.009(3) 0.002(2) C24 0.036(3) 0.025(3) 0.030(3) 0.000(2) -0.009(3) 0.010(2) C25 0.034(3) 0.017(2) 0.020(3) -0.002(2) 0.003(2) 0.000(2) C26 0.038(3) 0.032(3) 0.036(4) -0.011(3) 0.014(3) -0.004(3) C27 0.044(3) 0.032(3) 0.027(3) -0.004(2) -0.004(3) 0.003(3) C28 0.051(4) 0.024(3) 0.040(4) 0.001(2) -0.006(3) 0.006(3) C29 0.027(3) 0.013(2) 0.023(3) 0.005(2) 0.003(3) -0.002(2) C30 0.033(3) 0.023(3) 0.039(4) 0.017(2) 0.009(3) 0.009(2) C31 0.043(4) 0.024(3) 0.035(4) 0.002(2) 0.003(3) -0.009(3) C32 0.030(3) 0.020(3) 0.033(3) 0.005(2) 0.008(3) 0.000(2) C33 0.022(3) 0.024(3) 0.029(3) 0.008(2) 0.001(2) -0.001(2) C34 0.038(3) 0.033(3) 0.045(4) 0.015(3) 0.016(3) 0.006(3) C35 0.035(3) 0.046(3) 0.027(3) 0.013(3) 0.008(3) 0.004(3) C36 0.031(3) 0.032(3) 0.031(3) 0.003(2) 0.008(3) 0.008(2) C37 0.026(3) 0.015(2) 0.036(3) 0.003(2) -0.001(3) 0.005(2) C38 0.044(4) 0.025(3) 0.048(4) 0.005(3) 0.006(3) 0.016(3) C39 0.046(4) 0.028(3) 0.030(3) 0.000(2) 0.000(3) -0.002(3) C40 0.034(3) 0.026(3) 0.032(3) 0.005(2) 0.005(3) 0.001(2) C41 0.023(3) 0.030(3) 0.026(3) 0.006(2) -0.007(2) 0.008(2) C42 0.065(5) 0.045(4) 0.208(10) -0.024(5) -0.095(6) 0.013(4) C43 0.045(4) 0.185(9) 0.033(4) 0.005(5) -0.001(3) 0.069(5) C44 0.037(4) 0.173(8) 0.080(6) 0.080(6) -0.019(4) -0.006(5) C45 0.019(3) 0.026(3) 0.022(3) 0.002(2) -0.003(2) 0.003(2) C46 0.020(3) 0.058(4) 0.032(3) 0.002(3) -0.007(3) 0.010(3) C47 0.024(3) 0.028(3) 0.054(4) 0.002(3) -0.003(3) 0.001(2) C48 0.020(3) 0.034(3) 0.039(3) 0.004(3) -0.005(3) 0.006(2) C49 0.019(3) 0.029(3) 0.033(3) 0.016(2) 0.006(2) 0.006(2) C50 0.037(3) 0.036(3) 0.044(4) 0.021(3) 0.009(3) 0.001(3) C51 0.030(3) 0.037(3) 0.041(4) 0.015(3) 0.011(3) 0.011(3) C52 0.041(4) 0.047(3) 0.031(4) 0.011(3) -0.001(3) 0.000(3) C53 0.024(3) 0.018(2) 0.031(3) 0.013(2) 0.002(2) 0.000(2) C54 0.047(4) 0.039(3) 0.052(4) 0.030(3) -0.014(3) -0.009(3) C55 0.041(3) 0.022(3) 0.053(4) 0.009(3) 0.006(3) 0.000(2) C56 0.025(3) 0.025(3) 0.044(4) 0.015(2) 0.005(3) 0.001(2) C57 0.034(3) 0.027(3) 0.022(3) -0.001(2) 0.008(3) 0.004(2) C58 0.028(3) 0.035(3) 0.029(3) -0.001(2) 0.008(3) -0.007(2) C59 0.069(5) 0.057(4) 0.036(4) -0.024(3) 0.022(4) -0.030(3) C60 0.066(4) 0.046(4) 0.058(4) 0.020(3) 0.023(4) 0.031(3) C61 0.019(3) 0.018(2) 0.026(3) 0.009(2) 0.005(2) 0.004(2) C62 0.034(3) 0.028(3) 0.044(4) 0.003(3) -0.001(3) -0.009(3) C63 0.023(3) 0.025(3) 0.035(3) 0.012(2) 0.008(3) 0.002(2) C64 0.030(3) 0.027(3) 0.035(3) 0.013(2) 0.012(3) 0.011(2) C65 0.020(3) 0.031(3) 0.033(3) 0.014(2) -0.006(3) 0.002(2) C66 0.041(4) 0.072(4) 0.032(4) 0.022(3) 0.001(3) 0.012(3) C67 0.035(3) 0.030(3) 0.070(5) 0.022(3) -0.023(3) -0.003(2) C68 0.023(3) 0.029(3) 0.036(3) 0.005(2) -0.006(3) -0.003(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 Mo1 N1 1.921(3) . ? Mo1 O9 2.027(3) . ? Mo1 O1 2.082(3) . ? Mo1 O5 2.109(3) . ? Mo1 Mo2 2.2505(5) . ? Mo2 N2 1.927(3) . ? Mo2 O18 2.022(3) . ? Mo2 O6 2.078(3) . ? Mo2 O2 2.109(3) . ? P1 O2 1.514(3) . ? P1 O1 1.525(3) . ? P1 O4 1.564(3) . ? P1 O3 1.570(3) . ? P2 O5 1.512(3) . ? P2 O6 1.524(3) . ? P2 O8 1.566(3) . ? P2 O7 1.566(3) . ? Si1 O12 1.613(3) . ? Si1 O13 1.619(3) . ? Si1 O10 1.621(3) . ? Si1 O14 1.625(3) . ? Si2 O11 1.599(3) . ? Si2 O16 1.619(3) . ? Si2 O17 1.620(3) . ? Si2 O15 1.621(3) . ? Si3 O19 1.603(3) . ? Si3 O22 1.621(3) . ? Si3 O21 1.621(3) . ? Si3 O23 1.631(3) . ? Si4 O26 1.616(3) . ? Si4 O24 1.620(3) . ? Si4 O25 1.622(3) . ? Si4 O20 1.626(3) . ? B1 O9 1.321(6) . ? B1 O11 1.388(6) . ? B1 O10 1.401(6) . ? B2 O18 1.338(6) . ? B2 O20 1.379(6) . ? B2 O19 1.384(6) . ? N1 C2 1.454(5) . ? N1 C1 1.483(5) . ? N2 C4 1.458(5) . ? N2 C3 1.468(5) . ? O3 C5 1.486(5) . ? O4 C9 1.495(5) . ? O7 C13 1.490(5) . ? O8 C17 1.492(5) . ? O12 C21 1.439(5) . ? O13 C25 1.436(5) . ? O14 C29 1.456(5) . ? O15 C33 1.445(6) . ? O16 C37 1.442(5) . ? O17 C41 1.444(5) . ? O21 C45 1.459(5) . ? O22 C49 1.433(6) . ? O23 C53 1.446(5) . ? O24 C57 1.449(5) . ? O25 C61 1.452(5) . ? O26 C65 1.445(5) . ? C5 C7 1.506(6) . ? C5 C8 1.510(6) . ? C5 C6 1.526(6) . ? C9 C10 1.479(7) . ? C9 C11 1.495(7) . ? C9 C12 1.506(7) . ? C13 C15 1.493(7) . ? C13 C14 1.507(6) . ? C13 C16 1.519(7) . ? C17 C19 1.513(6) . ? C17 C18 1.516(6) . ? C17 C20 1.528(6) . ? C21 C24 1.516(6) . ? C21 C23 1.529(6) . ? C21 C22 1.532(6) . ? C25 C26 1.521(6) . ? C25 C27 1.522(7) . ? C25 C28 1.536(6) . ? C29 C30 1.516(6) . ? C29 C31 1.517(6) . ? C29 C32 1.524(6) . ? C33 C35 1.522(7) . ? C33 C36 1.529(6) . ? C33 C34 1.539(6) . ? C37 C40 1.512(6) . ? C37 C39 1.514(7) . ? C37 C38 1.536(6) . ? C41 C42 1.483(7) . ? C41 C43 1.489(7) . ? C41 C44 1.517(7) . ? C45 C46 1.509(6) . ? C45 C47 1.517(6) . ? C45 C48 1.533(6) . ? C49 C52 1.518(7) . ? C49 C51 1.529(6) . ? C49 C50 1.541(6) . ? C53 C55 1.503(6) . ? C53 C56 1.515(6) . ? C53 C54 1.531(7) . ? C57 C59 1.494(7) . ? C57 C60 1.530(7) . ? C57 C58 1.533(6) . ? C61 C62 1.513(6) . ? C61 C64 1.524(6) . ? C61 C63 1.533(6) . ? C65 C66 1.502(7) . ? C65 C68 1.525(6) . ? C65 C67 1.530(6) . ? 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 N1 Mo1 O9 142.65(14) . . ? N1 Mo1 O1 95.51(13) . . ? O9 Mo1 O1 89.07(11) . . ? N1 Mo1 O5 89.24(13) . . ? O9 Mo1 O5 82.71(11) . . ? O1 Mo1 O5 171.22(11) . . ? N1 Mo1 Mo2 100.64(11) . . ? O9 Mo1 Mo2 115.95(8) . . ? O1 Mo1 Mo2 94.54(8) . . ? O5 Mo1 Mo2 91.82(8) . . ? N2 Mo2 O18 143.48(14) . . ? N2 Mo2 O6 95.77(13) . . ? O18 Mo2 O6 87.75(11) . . ? N2 Mo2 O2 89.44(13) . . ? O18 Mo2 O2 82.71(11) . . ? O6 Mo2 O2 169.56(11) . . ? N2 Mo2 Mo1 101.30(11) . . ? O18 Mo2 Mo1 114.62(8) . . ? O6 Mo2 Mo1 95.05(8) . . ? O2 Mo2 Mo1 92.77(8) . . ? O2 P1 O1 112.4(2) . . ? O2 P1 O4 108.4(2) . . ? O1 P1 O4 111.0(2) . . ? O2 P1 O3 111.1(2) . . ? O1 P1 O3 111.0(2) . . ? O4 P1 O3 102.5(2) . . ? O5 P2 O6 111.9(2) . . ? O5 P2 O8 111.8(2) . . ? O6 P2 O8 111.0(2) . . ? O5 P2 O7 107.8(2) . . ? O6 P2 O7 110.9(2) . . ? O8 P2 O7 103.1(2) . . ? O12 Si1 O13 114.1(2) . . ? O12 Si1 O10 105.9(2) . . ? O13 Si1 O10 109.8(2) . . ? O12 Si1 O14 109.6(2) . . ? O13 Si1 O14 105.5(2) . . ? O10 Si1 O14 112.2(2) . . ? O11 Si2 O16 112.9(2) . . ? O11 Si2 O17 105.6(2) . . ? O16 Si2 O17 111.4(2) . . ? O11 Si2 O15 111.6(2) . . ? O16 Si2 O15 107.1(2) . . ? O17 Si2 O15 108.1(2) . . ? O19 Si3 O22 111.7(2) . . ? O19 Si3 O21 105.6(2) . . ? O22 Si3 O21 107.9(2) . . ? O19 Si3 O23 112.3(2) . . ? O22 Si3 O23 107.2(2) . . ? O21 Si3 O23 112.2(2) . . ? O26 Si4 O24 114.0(2) . . ? O26 Si4 O25 107.9(2) . . ? O24 Si4 O25 106.4(2) . . ? O26 Si4 O20 106.0(2) . . ? O24 Si4 O20 109.2(2) . . ? O25 Si4 O20 113.5(2) . . ? O9 B1 O11 121.5(5) . . ? O9 B1 O10 124.6(5) . . ? O11 B1 O10 113.9(4) . . ? O18 B2 O20 123.9(4) . . ? O18 B2 O19 120.7(5) . . ? O20 B2 O19 115.4(4) . . ? C2 N1 C1 109.7(3) . . ? C2 N1 Mo1 137.3(3) . . ? C1 N1 Mo1 112.4(3) . . ? C4 N2 C3 110.2(3) . . ? C4 N2 Mo2 138.2(3) . . ? C3 N2 Mo2 110.7(3) . . ? P1 O1 Mo1 119.2(2) . . ? P1 O2 Mo2 119.2(2) . . ? C5 O3 P1 127.0(3) . . ? C9 O4 P1 127.1(3) . . ? P2 O5 Mo1 119.2(2) . . ? P2 O6 Mo2 118.6(2) . . ? C13 O7 P2 128.7(3) . . ? C17 O8 P2 125.2(3) . . ? B1 O9 Mo1 162.4(3) . . ? B1 O10 Si1 133.1(3) . . ? B1 O11 Si2 173.6(3) . . ? C21 O12 Si1 136.5(3) . . ? C25 O13 Si1 138.4(3) . . ? C29 O14 Si1 129.7(3) . . ? C33 O15 Si2 131.3(3) . . ? C37 O16 Si2 132.9(3) . . ? C41 O17 Si2 132.7(3) . . ? B2 O18 Mo2 164.8(3) . . ? B2 O19 Si3 167.6(3) . . ? B2 O20 Si4 133.9(3) . . ? C45 O21 Si3 133.3(3) . . ? C49 O22 Si3 134.0(3) . . ? C53 O23 Si3 132.1(3) . . ? C57 O24 Si4 135.1(3) . . ? C61 O25 Si4 130.9(3) . . ? C65 O26 Si4 134.6(3) . . ? O3 C5 C7 110.2(4) . . ? O3 C5 C8 108.2(4) . . ? C7 C5 C8 112.4(4) . . ? O3 C5 C6 102.6(4) . . ? C7 C5 C6 111.3(4) . . ? C8 C5 C6 111.7(4) . . ? C10 C9 O4 104.7(4) . . ? C10 C9 C11 112.3(5) . . ? O4 C9 C11 112.6(4) . . ? C10 C9 C12 112.0(5) . . ? O4 C9 C12 105.3(4) . . ? C11 C9 C12 109.7(5) . . ? O7 C13 C15 111.0(4) . . ? O7 C13 C14 103.4(3) . . ? C15 C13 C14 111.6(4) . . ? O7 C13 C16 106.7(4) . . ? C15 C13 C16 112.2(4) . . ? C14 C13 C16 111.5(4) . . ? O8 C17 C19 107.4(4) . . ? O8 C17 C18 109.9(4) . . ? C19 C17 C18 112.8(4) . . ? O8 C17 C20 103.0(4) . . ? C19 C17 C20 110.8(4) . . ? C18 C17 C20 112.3(4) . . ? O12 C21 C24 107.0(4) . . ? O12 C21 C23 111.2(3) . . ? C24 C21 C23 110.8(4) . . ? O12 C21 C22 108.0(4) . . ? C24 C21 C22 109.1(4) . . ? C23 C21 C22 110.7(4) . . ? O13 C25 C26 110.6(4) . . ? O13 C25 C27 107.5(4) . . ? C26 C25 C27 112.6(4) . . ? O13 C25 C28 106.4(4) . . ? C26 C25 C28 110.4(4) . . ? C27 C25 C28 109.1(4) . . ? O14 C29 C30 110.4(4) . . ? O14 C29 C31 108.3(4) . . ? C30 C29 C31 111.8(4) . . ? O14 C29 C32 105.6(3) . . ? C30 C29 C32 109.9(4) . . ? C31 C29 C32 110.5(4) . . ? O15 C33 C35 111.4(4) . . ? O15 C33 C36 109.4(4) . . ? C35 C33 C36 110.8(4) . . ? O15 C33 C34 105.3(4) . . ? C35 C33 C34 110.5(4) . . ? C36 C33 C34 109.3(4) . . ? O16 C37 C40 111.8(4) . . ? O16 C37 C39 108.0(4) . . ? C40 C37 C39 110.9(4) . . ? O16 C37 C38 106.2(4) . . ? C40 C37 C38 110.0(4) . . ? C39 C37 C38 110.0(4) . . ? O17 C41 C42 107.2(4) . . ? O17 C41 C43 113.3(4) . . ? C42 C41 C43 110.5(5) . . ? O17 C41 C44 106.4(4) . . ? C42 C41 C44 110.0(6) . . ? C43 C41 C44 109.4(5) . . ? O21 C45 C46 105.2(4) . . ? O21 C45 C47 109.1(4) . . ? C46 C45 C47 110.7(4) . . ? O21 C45 C48 110.3(4) . . ? C46 C45 C48 111.0(4) . . ? C47 C45 C48 110.5(4) . . ? O22 C49 C52 110.5(4) . . ? O22 C49 C51 109.1(4) . . ? C52 C49 C51 110.8(4) . . ? O22 C49 C50 105.6(4) . . ? C52 C49 C50 111.2(4) . . ? C51 C49 C50 109.6(4) . . ? O23 C53 C55 105.9(4) . . ? O23 C53 C56 110.5(4) . . ? C55 C53 C56 110.8(4) . . ? O23 C53 C54 108.5(4) . . ? C55 C53 C54 110.6(4) . . ? C56 C53 C54 110.5(4) . . ? O24 C57 C59 105.4(4) . . ? O24 C57 C60 107.9(4) . . ? C59 C57 C60 112.1(5) . . ? O24 C57 C58 110.7(4) . . ? C59 C57 C58 111.4(4) . . ? C60 C57 C58 109.3(4) . . ? O25 C61 C62 109.1(4) . . ? O25 C61 C64 109.7(4) . . ? C62 C61 C64 112.0(4) . . ? O25 C61 C63 105.4(3) . . ? C62 C61 C63 110.3(4) . . ? C64 C61 C63 110.0(4) . . ? O26 C65 C66 108.8(4) . . ? O26 C65 C68 111.8(4) . . ? C66 C65 C68 110.1(4) . . ? O26 C65 C67 105.2(4) . . ? C66 C65 C67 110.3(4) . . ? C68 C65 C67 110.6(4) . . ? _refine_diff_density_max 1.229 _refine_diff_density_min -1.183 _refine_diff_density_rms 0.089