data_04187 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76 H116 Mo2 N6 O S' _chemical_formula_weight 1353.69 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' 'S' 'S' 0.1246 0.1234 '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 Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 30.659(3) _cell_length_b 11.2433(14) _cell_length_c 21.692(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.019(4) _cell_angle_gamma 90.00 _cell_volume 7339.4(15) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4978 _cell_measurement_theta_min 2.55 _cell_measurement_theta_max 27.28 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.225 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2888 _exptl_absorpt_coefficient_mu 0.416 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9327 _exptl_absorpt_correction_T_max 0.9917 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7240 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0614 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 26.02 _reflns_number_total 7240 _reflns_number_gt 5372 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. ; _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^)+(0.0481P)^2^+7.2362P] 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 7240 _refine_ls_number_parameters 426 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0724 _refine_ls_R_factor_gt 0.0449 _refine_ls_wR_factor_ref 0.1066 _refine_ls_wR_factor_gt 0.0947 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _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 Mo1 Mo 0.427480(9) 0.02234(2) 0.216811(13) 0.01300(9) Uani 1 1 d . . . S1 S 0.5000 0.01907(11) 0.2500 0.0154(2) Uani 1 2 d S . . N1 N 0.40133(9) -0.0857(2) 0.27289(12) 0.0170(6) Uani 1 1 d . . . N2 N 0.40928(9) 0.1920(2) 0.22250(12) 0.0164(6) Uani 1 1 d . . . N3 N 0.41802(8) -0.0402(2) 0.12956(12) 0.0159(6) Uani 1 1 d . . . C11 C 0.35951(11) -0.0382(3) 0.28351(15) 0.0190(7) Uani 1 1 d . . . C12 C 0.35928(11) 0.0396(3) 0.33400(15) 0.0208(8) Uani 1 1 d . . . H12 H 0.3866 0.0596 0.3607 0.025 Uiso 1 1 calc R . . C13 C 0.32005(12) 0.0881(3) 0.34582(16) 0.0257(8) Uani 1 1 d . . . C14 C 0.28000(12) 0.0574(3) 0.30633(18) 0.0292(9) Uani 1 1 d . . . H14 H 0.2529 0.0901 0.3139 0.035 Uiso 1 1 calc R . . C15 C 0.27916(11) -0.0200(3) 0.25628(18) 0.0279(8) Uani 1 1 d . . . C16 C 0.31929(11) -0.0665(3) 0.24489(16) 0.0216(8) Uani 1 1 d . . . H16 H 0.3190 -0.1183 0.2102 0.026 Uiso 1 1 calc R . . C17 C 0.41362(11) -0.2021(3) 0.30651(16) 0.0194(7) Uani 1 1 d . . . C18 C 0.37626(12) -0.2943(3) 0.28811(18) 0.0258(8) Uani 1 1 d . . . H18A H 0.3496 -0.2673 0.3027 0.039 Uiso 1 1 calc R . . H18B H 0.3859 -0.3709 0.3076 0.039 Uiso 1 1 calc R . . H18C H 0.3696 -0.3032 0.2423 0.039 Uiso 1 1 calc R . . C19 C 0.45575(11) -0.2496(3) 0.28776(16) 0.0206(8) Uani 1 1 d . . . H19A H 0.4502 -0.2645 0.2424 0.031 Uiso 1 1 calc R . . H19B H 0.4646 -0.3240 0.3103 0.031 Uiso 1 1 calc R . . H19C H 0.4796 -0.1910 0.2985 0.031 Uiso 1 1 calc R . . C21 C 0.37272(11) 0.2200(3) 0.17166(16) 0.0181(7) Uani 1 1 d . . . C22 C 0.38097(12) 0.2586(3) 0.11395(16) 0.0214(8) Uani 1 1 d . . . H22 H 0.4108 0.2646 0.1081 0.026 Uiso 1 1 calc R . . C23 C 0.34650(12) 0.2886(3) 0.06459(17) 0.0255(8) Uani 1 1 d . . . C24 C 0.30323(12) 0.2822(3) 0.07513(18) 0.0268(9) Uani 1 1 d . . . H24 H 0.2794 0.3033 0.0421 0.032 Uiso 1 1 calc R . . C25 C 0.29357(11) 0.2464(3) 0.13204(17) 0.0242(8) Uani 1 1 d . . . C26 C 0.32875(11) 0.2134(3) 0.18044(16) 0.0203(8) Uani 1 1 d . . . H26 H 0.3227 0.1865 0.2194 0.024 Uiso 1 1 calc R . . C27 C 0.42355(11) 0.2973(3) 0.26468(16) 0.0195(7) Uani 1 1 d . . . C28 C 0.44048(11) 0.3991(3) 0.22819(17) 0.0251(8) Uani 1 1 d . . . H28A H 0.4640 0.3693 0.2073 0.038 Uiso 1 1 calc R . . H28B H 0.4524 0.4630 0.2574 0.038 Uiso 1 1 calc R . . H28C H 0.4159 0.4300 0.1966 0.038 Uiso 1 1 calc R . . C29 C 0.45954(11) 0.2574(3) 0.31888(16) 0.0205(8) Uani 1 1 d . . . H29A H 0.4476 0.1958 0.3430 0.031 Uiso 1 1 calc R . . H29B H 0.4695 0.3254 0.3462 0.031 Uiso 1 1 calc R . . H29C H 0.4847 0.2251 0.3024 0.031 Uiso 1 1 calc R . . C31 C 0.37577(10) -0.1018(3) 0.11413(14) 0.0164(7) Uani 1 1 d . . . C32 C 0.33673(11) -0.0411(3) 0.08818(15) 0.0187(7) Uani 1 1 d . . . H32 H 0.3375 0.0427 0.0827 0.022 Uiso 1 1 calc R . . C33 C 0.29681(11) -0.1021(3) 0.07024(16) 0.0214(8) Uani 1 1 d . . . C34 C 0.29589(11) -0.2241(3) 0.07927(16) 0.0219(8) Uani 1 1 d . . . H34 H 0.2687 -0.2658 0.0667 0.026 Uiso 1 1 calc R . . C35 C 0.33388(11) -0.2872(3) 0.10638(16) 0.0201(7) Uani 1 1 d . . . C36 C 0.37369(11) -0.2240(3) 0.12302(15) 0.0190(7) Uani 1 1 d . . . H36 H 0.4000 -0.2657 0.1409 0.023 Uiso 1 1 calc R . . C37 C 0.44271(11) -0.0406(3) 0.07594(15) 0.0202(7) Uani 1 1 d . . . C38 C 0.45728(12) -0.1666(3) 0.06198(17) 0.0249(8) Uani 1 1 d . . . H38A H 0.4743 -0.2019 0.1005 0.037 Uiso 1 1 calc R . . H38B H 0.4759 -0.1631 0.0300 0.037 Uiso 1 1 calc R . . H38C H 0.4310 -0.2154 0.0466 0.037 Uiso 1 1 calc R . . C39 C 0.48285(11) 0.0412(3) 0.09172(16) 0.0219(8) Uani 1 1 d . . . H39A H 0.4731 0.1205 0.1023 0.033 Uiso 1 1 calc R . . H39B H 0.4975 0.0470 0.0554 0.033 Uiso 1 1 calc R . . H39C H 0.5038 0.0089 0.1277 0.033 Uiso 1 1 calc R . . C110 C 0.42115(12) -0.1849(3) 0.37801(15) 0.0220(8) Uani 1 1 d . . . H11A H 0.4435 -0.1228 0.3906 0.033 Uiso 1 1 calc R . . H11B H 0.4316 -0.2597 0.3990 0.033 Uiso 1 1 calc R . . H11C H 0.3932 -0.1612 0.3901 0.033 Uiso 1 1 calc R . . C131 C 0.32050(14) 0.1725(4) 0.40047(18) 0.0367(10) Uani 1 1 d . . . H13A H 0.3099 0.1307 0.4345 0.055 Uiso 1 1 calc R . . H13B H 0.3010 0.2403 0.3866 0.055 Uiso 1 1 calc R . . H13C H 0.3509 0.2010 0.4156 0.055 Uiso 1 1 calc R . . C151 C 0.23546(12) -0.0553(4) 0.2147(2) 0.0383(11) Uani 1 1 d . . . H15A H 0.2263 -0.1336 0.2276 0.057 Uiso 1 1 calc R . . H15B H 0.2392 -0.0589 0.1709 0.057 Uiso 1 1 calc R . . H15C H 0.2126 0.0036 0.2188 0.057 Uiso 1 1 calc R . . C210 C 0.38459(12) 0.3451(3) 0.29245(17) 0.0265(8) Uani 1 1 d . . . H21A H 0.3625 0.3810 0.2590 0.040 Uiso 1 1 calc R . . H21B H 0.3955 0.4052 0.3244 0.040 Uiso 1 1 calc R . . H21C H 0.3709 0.2796 0.3117 0.040 Uiso 1 1 calc R . . C231 C 0.35611(14) 0.3287(4) 0.00200(17) 0.0354(10) Uani 1 1 d . . . H23A H 0.3457 0.2681 -0.0299 0.053 Uiso 1 1 calc R . . H23B H 0.3882 0.3402 0.0056 0.053 Uiso 1 1 calc R . . H23C H 0.3407 0.4038 -0.0102 0.053 Uiso 1 1 calc R . . C251 C 0.24599(12) 0.2430(4) 0.14270(19) 0.0333(10) Uani 1 1 d . . . H25A H 0.2337 0.3236 0.1393 0.050 Uiso 1 1 calc R . . H25B H 0.2456 0.2112 0.1846 0.050 Uiso 1 1 calc R . . H25C H 0.2281 0.1919 0.1110 0.050 Uiso 1 1 calc R . . C310 C 0.41307(12) 0.0095(3) 0.01571(15) 0.0253(8) Uani 1 1 d . . . H31A H 0.3874 -0.0427 0.0028 0.038 Uiso 1 1 calc R . . H31B H 0.4303 0.0136 -0.0179 0.038 Uiso 1 1 calc R . . H31C H 0.4028 0.0894 0.0241 0.038 Uiso 1 1 calc R . . C331 C 0.25536(11) -0.0354(3) 0.03962(18) 0.0281(9) Uani 1 1 d . . . H33A H 0.2295 -0.0879 0.0362 0.042 Uiso 1 1 calc R . . H33B H 0.2585 -0.0091 -0.0024 0.042 Uiso 1 1 calc R . . H33C H 0.2513 0.0340 0.0652 0.042 Uiso 1 1 calc R . . C351 C 0.33259(12) -0.4202(3) 0.11670(18) 0.0277(9) Uani 1 1 d . . . H35A H 0.3572 -0.4579 0.1012 0.042 Uiso 1 1 calc R . . H35B H 0.3043 -0.4521 0.0939 0.042 Uiso 1 1 calc R . . H35C H 0.3354 -0.4366 0.1617 0.042 Uiso 1 1 calc R . . O1S O 0.4773(3) 0.5158(6) 0.4170(4) 0.070(2) Uani 0.50 1 d P A -1 C1S C 0.4535(5) 0.4726(13) 0.4634(6) 0.063(4) Uani 0.50 1 d P A -1 H1S1 H 0.4535 0.3846 0.4647 0.076 Uiso 0.50 1 calc PR A -1 H1S2 H 0.4224 0.5014 0.4549 0.076 Uiso 0.50 1 calc PR A -1 C2S C 0.4787(8) 0.523(2) 0.5225(9) 0.116(9) Uani 0.50 1 d P A -1 H2S1 H 0.4691 0.6055 0.5286 0.139 Uiso 0.50 1 calc PR A -1 H2S2 H 0.4746 0.4744 0.5589 0.139 Uiso 0.50 1 calc PR A -1 C3S C 0.5252(6) 0.5207(17) 0.5149(10) 0.100(7) Uani 0.50 1 d P A -1 H3S1 H 0.5417 0.4553 0.5396 0.120 Uiso 0.50 1 calc PR A -1 H3S2 H 0.5402 0.5971 0.5280 0.120 Uiso 0.50 1 calc PR A -1 C4S C 0.5214(6) 0.4998(14) 0.4438(6) 0.069(4) Uani 0.50 1 d P A -1 H4S1 H 0.5402 0.5572 0.4261 0.083 Uiso 0.50 1 calc PR A -1 H4S2 H 0.5311 0.4182 0.4357 0.083 Uiso 0.50 1 calc PR A -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.01148(14) 0.01206(14) 0.01390(14) -0.00016(12) -0.00146(10) 0.00008(12) S1 0.0149(5) 0.0142(5) 0.0158(5) 0.000 -0.0006(4) 0.000 N1 0.0167(15) 0.0153(15) 0.0183(14) 0.0016(11) 0.0013(11) -0.0008(11) N2 0.0149(14) 0.0141(15) 0.0174(14) -0.0008(11) -0.0043(11) 0.0024(11) N3 0.0130(14) 0.0146(16) 0.0185(14) -0.0010(11) -0.0007(11) 0.0004(11) C11 0.0195(17) 0.0178(19) 0.0206(17) 0.0063(14) 0.0066(14) 0.0006(14) C12 0.0197(18) 0.025(2) 0.0175(17) 0.0035(14) 0.0022(14) 0.0034(15) C13 0.030(2) 0.026(2) 0.0229(19) 0.0055(16) 0.0085(16) 0.0046(16) C14 0.0196(19) 0.033(2) 0.037(2) 0.0118(18) 0.0116(17) 0.0078(16) C15 0.0170(18) 0.031(2) 0.035(2) 0.0126(18) 0.0025(15) -0.0024(16) C16 0.0210(18) 0.0230(19) 0.0201(18) 0.0052(14) 0.0021(14) -0.0042(15) C17 0.0189(18) 0.0170(18) 0.0226(18) 0.0033(14) 0.0042(14) -0.0005(14) C18 0.029(2) 0.0176(19) 0.031(2) 0.0031(15) 0.0048(16) -0.0044(15) C19 0.0256(19) 0.0153(18) 0.0209(18) 0.0024(14) 0.0043(15) 0.0037(14) C21 0.0193(18) 0.0094(17) 0.0223(18) -0.0023(13) -0.0040(14) 0.0020(13) C22 0.0207(19) 0.0170(19) 0.0241(19) -0.0026(14) -0.0016(15) 0.0015(14) C23 0.035(2) 0.0153(19) 0.0223(19) -0.0015(14) -0.0056(16) 0.0013(15) C24 0.026(2) 0.0163(19) 0.031(2) -0.0065(15) -0.0120(17) 0.0052(15) C25 0.0195(19) 0.0135(18) 0.035(2) -0.0095(15) -0.0058(16) 0.0006(14) C26 0.0218(19) 0.0146(18) 0.0223(18) -0.0019(14) -0.0015(14) 0.0022(14) C27 0.0208(18) 0.0146(18) 0.0210(18) -0.0038(14) -0.0015(14) 0.0001(14) C28 0.0217(19) 0.0176(19) 0.031(2) -0.0020(15) -0.0066(16) 0.0007(14) C29 0.0192(18) 0.0159(18) 0.0238(19) -0.0056(14) -0.0023(15) 0.0012(14) C31 0.0150(17) 0.0208(18) 0.0121(16) -0.0030(13) -0.0005(13) -0.0014(13) C32 0.0232(18) 0.0133(19) 0.0181(17) -0.0003(13) 0.0000(14) 0.0007(14) C33 0.0184(18) 0.023(2) 0.0203(18) -0.0043(15) -0.0019(14) 0.0032(14) C34 0.0185(18) 0.022(2) 0.0211(18) -0.0066(14) -0.0053(14) -0.0054(14) C35 0.0236(19) 0.0146(18) 0.0205(18) -0.0012(14) 0.0001(14) -0.0013(14) C36 0.0165(17) 0.0205(19) 0.0186(18) -0.0014(14) -0.0002(14) 0.0027(14) C37 0.0193(17) 0.022(2) 0.0184(17) 0.0015(14) 0.0010(14) -0.0006(14) C38 0.0221(19) 0.029(2) 0.0233(19) -0.0050(16) 0.0041(15) -0.0020(16) C39 0.0189(18) 0.028(2) 0.0188(17) 0.0011(15) 0.0033(14) -0.0020(15) C110 0.0241(19) 0.022(2) 0.0196(18) 0.0017(14) 0.0042(15) 0.0036(15) C131 0.040(2) 0.045(3) 0.027(2) 0.0084(18) 0.0096(18) 0.022(2) C151 0.0165(19) 0.048(3) 0.047(3) 0.010(2) -0.0043(18) -0.0022(17) C210 0.025(2) 0.021(2) 0.030(2) -0.0075(16) -0.0025(16) 0.0038(15) C231 0.043(3) 0.034(2) 0.026(2) 0.0072(17) -0.0006(18) 0.0085(19) C251 0.019(2) 0.035(2) 0.041(2) -0.0091(18) -0.0088(17) 0.0060(16) C310 0.0246(19) 0.034(2) 0.0162(17) 0.0012(15) 0.0011(14) 0.0000(16) C331 0.0190(18) 0.025(2) 0.035(2) -0.0045(17) -0.0081(15) 0.0012(16) C351 0.024(2) 0.0191(19) 0.036(2) -0.0017(16) -0.0049(16) 0.0001(15) O1S 0.100(6) 0.048(4) 0.059(5) 0.002(4) 0.005(5) 0.020(4) C1S 0.077(10) 0.062(8) 0.053(8) -0.021(7) 0.017(7) 0.008(8) C2S 0.107(16) 0.15(2) 0.061(11) -0.044(14) -0.048(13) 0.041(13) C3S 0.11(2) 0.086(11) 0.077(14) -0.011(10) -0.055(12) -0.003(11) C4S 0.073(9) 0.063(9) 0.059(9) -0.001(7) -0.017(9) -0.006(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 N3 1.988(3) . ? Mo1 N1 1.993(3) . ? Mo1 N2 1.998(3) . ? Mo1 S1 2.2025(4) . ? S1 Mo1 2.2025(3) 2_655 ? N1 C11 1.447(4) . ? N1 C17 1.511(4) . ? N2 C21 1.449(4) . ? N2 C27 1.509(4) . ? N3 C31 1.450(4) . ? N3 C37 1.504(4) . ? C11 C16 1.389(4) . ? C11 C12 1.403(5) . ? C12 C13 1.388(5) . ? C13 C14 1.400(5) . ? C13 C131 1.516(5) . ? C14 C15 1.388(5) . ? C15 C16 1.402(5) . ? C15 C151 1.518(5) . ? C17 C19 1.523(5) . ? C17 C110 1.536(5) . ? C17 C18 1.540(5) . ? C21 C22 1.393(5) . ? C21 C26 1.399(5) . ? C22 C23 1.395(5) . ? C23 C24 1.390(5) . ? C23 C231 1.512(5) . ? C24 C25 1.384(5) . ? C25 C26 1.403(5) . ? C25 C251 1.521(5) . ? C27 C29 1.518(4) . ? C27 C210 1.534(5) . ? C27 C28 1.537(5) . ? C31 C36 1.391(5) . ? C31 C32 1.399(4) . ? C32 C33 1.393(5) . ? C33 C34 1.386(5) . ? C33 C331 1.515(4) . ? C34 C35 1.394(5) . ? C35 C36 1.399(5) . ? C35 C351 1.514(5) . ? C37 C39 1.522(5) . ? C37 C38 1.534(5) . ? C37 C310 1.548(4) . ? O1S C4S 1.376(18) . ? O1S C1S 1.437(16) . ? C1S C2S 1.48(2) . ? C2S C3S 1.46(3) . ? C3S C4S 1.54(2) . ? 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 N3 Mo1 N1 111.29(11) . . ? N3 Mo1 N2 113.89(11) . . ? N1 Mo1 N2 113.23(11) . . ? N3 Mo1 S1 105.06(8) . . ? N1 Mo1 S1 106.81(8) . . ? N2 Mo1 S1 105.79(8) . . ? Mo1 S1 Mo1 178.09(6) 2_655 . ? C11 N1 C17 112.9(2) . . ? C11 N1 Mo1 110.2(2) . . ? C17 N1 Mo1 136.9(2) . . ? C21 N2 C27 112.6(2) . . ? C21 N2 Mo1 110.18(19) . . ? C27 N2 Mo1 137.3(2) . . ? C31 N3 C37 112.3(2) . . ? C31 N3 Mo1 110.49(19) . . ? C37 N3 Mo1 137.2(2) . . ? C16 C11 C12 118.5(3) . . ? C16 C11 N1 122.1(3) . . ? C12 C11 N1 119.4(3) . . ? C13 C12 C11 121.5(3) . . ? C12 C13 C14 118.7(3) . . ? C12 C13 C131 120.8(3) . . ? C14 C13 C131 120.6(3) . . ? C15 C14 C13 121.1(3) . . ? C14 C15 C16 119.1(3) . . ? C14 C15 C151 120.7(3) . . ? C16 C15 C151 120.2(4) . . ? C11 C16 C15 121.1(3) . . ? N1 C17 C19 108.7(3) . . ? N1 C17 C110 110.7(3) . . ? C19 C17 C110 110.0(3) . . ? N1 C17 C18 110.7(3) . . ? C19 C17 C18 108.7(3) . . ? C110 C17 C18 107.9(3) . . ? C22 C21 C26 119.0(3) . . ? C22 C21 N2 120.3(3) . . ? C26 C21 N2 120.7(3) . . ? C21 C22 C23 121.6(3) . . ? C24 C23 C22 117.9(3) . . ? C24 C23 C231 121.3(3) . . ? C22 C23 C231 120.8(3) . . ? C25 C24 C23 122.4(3) . . ? C24 C25 C26 118.6(3) . . ? C24 C25 C251 121.2(3) . . ? C26 C25 C251 120.1(3) . . ? C21 C26 C25 120.5(3) . . ? N2 C27 C29 108.7(3) . . ? N2 C27 C210 110.8(3) . . ? C29 C27 C210 107.7(3) . . ? N2 C27 C28 111.1(3) . . ? C29 C27 C28 110.6(3) . . ? C210 C27 C28 107.8(3) . . ? C36 C31 C32 118.7(3) . . ? C36 C31 N3 120.1(3) . . ? C32 C31 N3 121.2(3) . . ? C33 C32 C31 120.7(3) . . ? C34 C33 C32 119.3(3) . . ? C34 C33 C331 120.9(3) . . ? C32 C33 C331 119.8(3) . . ? C33 C34 C35 121.7(3) . . ? C34 C35 C36 117.9(3) . . ? C34 C35 C351 121.4(3) . . ? C36 C35 C351 120.7(3) . . ? C31 C36 C35 121.8(3) . . ? N3 C37 C39 109.2(3) . . ? N3 C37 C38 111.3(3) . . ? C39 C37 C38 110.4(3) . . ? N3 C37 C310 110.5(3) . . ? C39 C37 C310 106.8(3) . . ? C38 C37 C310 108.4(3) . . ? C4S O1S C1S 104.5(9) . . ? O1S C1S C2S 103.0(15) . . ? C3S C2S C1S 104.8(19) . . ? C2S C3S C4S 103.1(15) . . ? O1S C4S C3S 106.4(14) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.355 _refine_diff_density_min -0.538 _refine_diff_density_rms 0.090