data_04210d _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 04210d _chemical_melting_point ? _chemical_formula_moiety 'C30 H34 F12 Mo2 S6' _chemical_formula_sum 'C30 H34 F12 Mo2 S6' _chemical_formula_weight 1006.81 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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.1018(8) _cell_length_b 12.4557(11) _cell_length_c 15.9408(14) _cell_angle_alpha 90.00 _cell_angle_beta 92.936(2) _cell_angle_gamma 90.00 _cell_volume 1804.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 2615 _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 27.44 _exptl_crystal_description 'Block' _exptl_crystal_colour 'Green' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.853 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1004 _exptl_absorpt_coefficient_mu 1.128 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8491 _exptl_absorpt_correction_T_max 0.8766 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2003)' _exptl_special_details 'Prof. G. Miessler - St. Olaf' _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source '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 21910 _diffrn_reflns_av_R_equivalents 0.0695 _diffrn_reflns_av_sigmaI/netI 0.0470 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 27.52 _reflns_number_total 4151 _reflns_number_gt 3363 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _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^)+(0.0316P)^2^+1.7552P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4151 _refine_ls_number_parameters 251 _refine_ls_number_restraints 132 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0341 _refine_ls_wR_factor_ref 0.0840 _refine_ls_wR_factor_gt 0.0779 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.038 _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 0.50815(3) 0.405409(19) 0.562852(15) 0.01782(8) Uani 1 1 d . . . C1 C 0.3694(3) 0.2481(2) 0.54183(19) 0.0234(6) Uani 1 1 d . . . C2 C 0.2709(3) 0.3336(2) 0.52071(19) 0.0236(6) Uani 1 1 d . . . C3 C 0.2503(3) 0.3945(2) 0.5946(2) 0.0256(7) Uani 1 1 d . . . C4 C 0.3363(3) 0.3467(3) 0.66118(19) 0.0256(7) Uani 1 1 d . . . C5 C 0.4076(3) 0.2552(2) 0.62899(19) 0.0244(6) Uani 1 1 d . . . C6 C 0.4072(4) 0.1580(3) 0.4840(2) 0.0331(8) Uani 1 1 d . . . H6A H 0.5017 0.1252 0.5040 0.040 Uiso 1 1 calc R . . H6B H 0.4191 0.1867 0.4269 0.040 Uiso 1 1 calc R . . C7 C 0.2863(5) 0.0720(3) 0.4807(3) 0.0475(10) Uani 1 1 d . . . H7A H 0.3112 0.0156 0.4410 0.071 Uiso 1 1 calc R . . H7B H 0.1922 0.1048 0.4624 0.071 Uiso 1 1 calc R . . H7C H 0.2783 0.0407 0.5367 0.071 Uiso 1 1 calc R . . C8 C 0.1856(4) 0.3486(3) 0.4387(2) 0.0347(8) Uani 1 1 d . . . H8A H 0.0892 0.3141 0.4414 0.052 Uiso 1 1 calc R . . H8B H 0.2395 0.3162 0.3935 0.052 Uiso 1 1 calc R . . H8C H 0.1722 0.4255 0.4277 0.052 Uiso 1 1 calc R . . C9 C 0.1424(4) 0.4840(3) 0.6027(2) 0.0366(8) Uani 1 1 d . . . H9A H 0.0457 0.4542 0.6140 0.055 Uiso 1 1 calc R . . H9B H 0.1352 0.5253 0.5504 0.055 Uiso 1 1 calc R . . H9C H 0.1756 0.5312 0.6492 0.055 Uiso 1 1 calc R . . C10 C 0.3345(4) 0.3795(3) 0.7516(2) 0.0404(9) Uani 1 1 d . . . H10A H 0.2486 0.3479 0.7769 0.061 Uiso 1 1 calc R . . H10B H 0.3292 0.4580 0.7553 0.061 Uiso 1 1 calc R . . H10C H 0.4245 0.3543 0.7817 0.061 Uiso 1 1 calc R . . C11 C 0.4898(4) 0.1717(3) 0.6807(2) 0.0361(8) Uani 1 1 d . . . H11A H 0.4203 0.1184 0.7005 0.054 Uiso 1 1 calc R . . H11B H 0.5412 0.2061 0.7291 0.054 Uiso 1 1 calc R . . H11C H 0.5616 0.1361 0.6463 0.054 Uiso 1 1 calc R . . S1 S 0.46278(9) 0.58847(6) 0.58236(4) 0.02253(16) Uani 1 1 d . . . S2 S 0.65356(9) 0.44396(6) 0.68968(5) 0.02553(18) Uani 1 1 d . . . S3 S 0.72316(9) 0.29562(6) 0.54556(5) 0.02543(17) Uani 1 1 d . . . C12 C 0.7829(3) 0.3432(2) 0.70727(19) 0.0250(7) Uani 1 1 d . A . C13 C 0.8161(3) 0.2791(2) 0.6428(2) 0.0251(7) Uani 1 1 d . A . C14 C 0.8507(4) 0.3389(3) 0.7953(2) 0.0355(8) Uani 1 1 d D . . F1 F 0.7636(4) 0.3817(3) 0.85150(16) 0.0713(11) Uani 0.861(3) 1 d PD A 1 F2 F 0.9769(4) 0.3898(3) 0.80430(19) 0.0629(9) Uani 0.861(3) 1 d PD A 1 F3 F 0.8735(4) 0.2393(2) 0.82276(17) 0.0587(9) Uani 0.861(3) 1 d PD A 1 F1' F 0.871(2) 0.4376(9) 0.8251(10) 0.0587(9) Uani 0.139(3) 1 d PD A 2 F2' F 0.9808(18) 0.2910(19) 0.7993(10) 0.0713(11) Uani 0.139(3) 1 d PD A 2 F3' F 0.7658(19) 0.2907(17) 0.8441(10) 0.0629(9) Uani 0.139(3) 1 d PD A 2 C15 C 0.9292(4) 0.1909(3) 0.6466(2) 0.0331(8) Uani 1 1 d D . . F4 F 0.9744(4) 0.1659(3) 0.57098(17) 0.0677(11) Uani 0.902(6) 1 d PD B 1 F5 F 0.8782(3) 0.10033(18) 0.6780(2) 0.0474(8) Uani 0.902(6) 1 d PD B 1 F6 F 1.0509(3) 0.2160(2) 0.6929(3) 0.0588(10) Uani 0.902(6) 1 d PD B 1 F4' F 0.906(3) 0.1195(19) 0.5862(16) 0.0588(10) Uani 0.098(6) 1 d PD B 2 F5' F 0.918(3) 0.137(2) 0.7186(14) 0.0677(11) Uani 0.098(6) 1 d PD B 2 F6' F 1.0674(16) 0.2180(19) 0.644(2) 0.0474(8) Uani 0.098(6) 1 d PD B 2 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 0.02245(14) 0.01655(13) 0.01425(13) 0.00083(9) -0.00124(9) 0.00410(10) C1 0.0243(15) 0.0197(15) 0.0263(16) -0.0020(12) 0.0009(12) 0.0016(12) C2 0.0194(15) 0.0289(16) 0.0221(15) 0.0014(12) -0.0019(12) 0.0005(12) C3 0.0261(16) 0.0220(16) 0.0291(17) 0.0008(12) 0.0057(13) 0.0002(12) C4 0.0272(16) 0.0303(17) 0.0193(15) -0.0001(12) 0.0023(12) -0.0035(13) C5 0.0235(15) 0.0236(15) 0.0260(16) 0.0080(12) -0.0008(12) 0.0003(12) C6 0.040(2) 0.0239(17) 0.0351(19) -0.0105(14) -0.0013(15) 0.0042(14) C7 0.057(3) 0.0276(19) 0.057(3) -0.0140(18) 0.002(2) -0.0039(17) C8 0.0292(18) 0.045(2) 0.0288(18) 0.0049(15) -0.0098(14) -0.0017(15) C9 0.0312(18) 0.0296(18) 0.050(2) 0.0002(16) 0.0114(16) 0.0063(15) C10 0.040(2) 0.060(3) 0.0224(17) -0.0064(16) 0.0081(15) -0.0102(18) C11 0.0365(19) 0.0327(19) 0.038(2) 0.0194(15) -0.0077(15) -0.0020(15) S1 0.0331(4) 0.0190(4) 0.0153(3) 0.0001(3) 0.0001(3) 0.0068(3) S2 0.0308(4) 0.0240(4) 0.0211(4) -0.0008(3) -0.0062(3) 0.0048(3) S3 0.0272(4) 0.0272(4) 0.0219(4) 0.0021(3) 0.0014(3) 0.0079(3) C12 0.0240(16) 0.0235(16) 0.0270(16) 0.0100(12) -0.0043(12) 0.0000(12) C13 0.0228(15) 0.0232(16) 0.0292(16) 0.0091(13) 0.0002(12) 0.0028(12) C14 0.0367(19) 0.037(2) 0.0314(18) 0.0041(15) -0.0092(15) 0.0028(15) F1 0.073(2) 0.118(3) 0.0224(13) -0.0013(15) -0.0078(13) 0.041(2) F2 0.062(2) 0.068(2) 0.0567(18) 0.0020(15) -0.0250(15) -0.0308(16) F3 0.087(2) 0.0420(16) 0.0439(16) 0.0202(13) -0.0315(15) -0.0005(15) F1' 0.087(2) 0.0420(16) 0.0439(16) 0.0202(13) -0.0315(15) -0.0005(15) F2' 0.073(2) 0.118(3) 0.0224(13) -0.0013(15) -0.0078(13) 0.041(2) F3' 0.062(2) 0.068(2) 0.0567(18) 0.0020(15) -0.0250(15) -0.0308(16) C15 0.0261(17) 0.0336(19) 0.039(2) 0.0066(15) 0.0013(14) 0.0064(14) F4 0.066(2) 0.086(3) 0.0526(17) 0.0121(15) 0.0211(15) 0.054(2) F5 0.0457(15) 0.0231(12) 0.073(2) 0.0101(12) -0.0002(14) 0.0029(10) F6 0.0269(13) 0.0464(15) 0.100(3) -0.0013(17) -0.0239(14) 0.0070(11) F4' 0.0269(13) 0.0464(15) 0.100(3) -0.0013(17) -0.0239(14) 0.0070(11) F5' 0.066(2) 0.086(3) 0.0526(17) 0.0121(15) 0.0211(15) 0.054(2) F6' 0.0457(15) 0.0231(12) 0.073(2) 0.0101(12) -0.0002(14) 0.0029(10) _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 S1 2.3409(8) . ? Mo1 S1 2.3445(8) 3_666 ? Mo1 C1 2.346(3) . ? Mo1 C5 2.355(3) . ? Mo1 C4 2.386(3) . ? Mo1 C2 2.401(3) . ? Mo1 S2 2.4074(8) . ? Mo1 S3 2.4147(8) . ? Mo1 C3 2.430(3) . ? Mo1 Mo1 3.0918(5) 3_666 ? C1 C5 1.418(4) . ? C1 C2 1.422(4) . ? C1 C6 1.503(4) . ? C2 C3 1.422(4) . ? C2 C8 1.497(4) . ? C3 C4 1.417(4) . ? C3 C9 1.496(4) . ? C4 C5 1.420(4) . ? C4 C10 1.499(4) . ? C5 C11 1.503(4) . ? C6 C7 1.534(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? S1 Mo1 2.3446(8) 3_666 ? S2 C12 1.733(3) . ? S3 C13 1.739(3) . ? C12 C13 1.348(4) . ? C12 C14 1.505(4) . ? C13 C15 1.505(4) . ? C14 F3' 1.275(12) . ? C14 F2 1.314(4) . ? C14 F2' 1.325(11) . ? C14 F1' 1.327(11) . ? C14 F3 1.328(4) . ? C14 F1 1.337(4) . ? C15 F6' 1.306(13) . ? C15 F4' 1.320(13) . ? C15 F5 1.327(4) . ? C15 F4 1.331(4) . ? C15 F6 1.336(4) . ? C15 F5' 1.337(13) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Mo1 S1 97.42(2) . 3_666 ? S1 Mo1 C1 137.33(8) . . ? S1 Mo1 C1 88.47(8) 3_666 . ? S1 Mo1 C5 129.71(8) . . ? S1 Mo1 C5 122.26(8) 3_666 . ? C1 Mo1 C5 35.10(10) . . ? S1 Mo1 C4 94.90(8) . . ? S1 Mo1 C4 140.32(8) 3_666 . ? C1 Mo1 C4 58.08(10) . . ? C5 Mo1 C4 34.85(10) . . ? S1 Mo1 C2 103.75(8) . . ? S1 Mo1 C2 83.17(8) 3_666 . ? C1 Mo1 C2 34.83(10) . . ? C5 Mo1 C2 57.65(10) . . ? C4 Mo1 C2 57.25(10) . . ? S1 Mo1 S2 77.72(3) . . ? S1 Mo1 S2 137.54(3) 3_666 . ? C1 Mo1 S2 123.73(8) . . ? C5 Mo1 S2 89.55(8) . . ? C4 Mo1 S2 81.96(8) . . ? C2 Mo1 S2 139.21(7) . . ? S1 Mo1 S3 135.75(3) . . ? S1 Mo1 S3 76.86(3) 3_666 . ? C1 Mo1 S3 86.80(7) . . ? C5 Mo1 S3 86.40(8) . . ? C4 Mo1 S3 117.64(8) . . ? C2 Mo1 S3 118.67(8) . . ? S2 Mo1 S3 78.16(3) . . ? S1 Mo1 C3 81.24(7) . . ? S1 Mo1 C3 111.52(8) 3_666 . ? C1 Mo1 C3 57.63(10) . . ? C5 Mo1 C3 57.37(10) . . ? C4 Mo1 C3 34.21(10) . . ? C2 Mo1 C3 34.23(10) . . ? S2 Mo1 C3 109.35(8) . . ? S3 Mo1 C3 142.12(7) . . ? S1 Mo1 Mo1 48.760(19) . 3_666 ? S1 Mo1 Mo1 48.658(19) 3_666 3_666 ? C1 Mo1 Mo1 122.44(7) . 3_666 ? C5 Mo1 Mo1 152.69(7) . 3_666 ? C4 Mo1 Mo1 130.41(8) . 3_666 ? C2 Mo1 Mo1 95.15(7) . 3_666 ? S2 Mo1 Mo1 113.47(2) . 3_666 ? S3 Mo1 Mo1 111.71(2) . 3_666 ? C3 Mo1 Mo1 99.37(7) . 3_666 ? C5 C1 C2 107.8(3) . . ? C5 C1 C6 126.5(3) . . ? C2 C1 C6 125.2(3) . . ? C5 C1 Mo1 72.80(17) . . ? C2 C1 Mo1 74.68(17) . . ? C6 C1 Mo1 124.9(2) . . ? C1 C2 C3 108.2(3) . . ? C1 C2 C8 126.3(3) . . ? C3 C2 C8 124.9(3) . . ? C1 C2 Mo1 70.49(17) . . ? C3 C2 Mo1 74.00(18) . . ? C8 C2 Mo1 128.1(2) . . ? C4 C3 C2 107.7(3) . . ? C4 C3 C9 126.1(3) . . ? C2 C3 C9 125.7(3) . . ? C4 C3 Mo1 71.19(18) . . ? C2 C3 Mo1 71.77(17) . . ? C9 C3 Mo1 128.5(2) . . ? C3 C4 C5 108.2(3) . . ? C3 C4 C10 124.9(3) . . ? C5 C4 C10 126.5(3) . . ? C3 C4 Mo1 74.60(18) . . ? C5 C4 Mo1 71.42(17) . . ? C10 C4 Mo1 126.0(2) . . ? C1 C5 C4 108.1(3) . . ? C1 C5 C11 125.8(3) . . ? C4 C5 C11 125.5(3) . . ? C1 C5 Mo1 72.10(17) . . ? C4 C5 Mo1 73.73(17) . . ? C11 C5 Mo1 126.9(2) . . ? C1 C6 C7 110.9(3) . . ? C1 C6 H6A 109.5 . . ? C7 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? C7 C6 H6B 109.5 . . ? H6A C6 H6B 108.1 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C2 C8 H8A 109.5 . . ? C2 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C2 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C3 C9 H9A 109.5 . . ? C3 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C3 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C4 C10 H10A 109.5 . . ? C4 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C4 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C5 C11 H11A 109.5 . . ? C5 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C5 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? Mo1 S1 Mo1 82.58(2) . 3_666 ? C12 S2 Mo1 109.33(11) . . ? C13 S3 Mo1 108.99(11) . . ? C13 C12 C14 126.4(3) . . ? C13 C12 S2 118.8(2) . . ? C14 C12 S2 114.8(2) . . ? C12 C13 C15 125.5(3) . . ? C12 C13 S3 119.4(2) . . ? C15 C13 S3 115.0(2) . . ? F3' C14 F2 135.6(8) . . ? F3' C14 F2' 109.1(13) . . ? F2 C14 F2' 55.8(11) . . ? F3' C14 F1' 107.1(12) . . ? F2 C14 F1' 53.9(10) . . ? F2' C14 F1' 107.1(13) . . ? F3' C14 F3 56.6(11) . . ? F2 C14 F3 107.1(3) . . ? F2' C14 F3 55.9(11) . . ? F1' C14 F3 137.0(7) . . ? F3' C14 F1 51.7(10) . . ? F2 C14 F1 106.2(3) . . ? F2' C14 F1 135.0(8) . . ? F1' C14 F1 57.7(10) . . ? F3 C14 F1 103.9(3) . . ? F3' C14 C12 110.7(8) . . ? F2 C14 C12 113.5(3) . . ? F2' C14 C12 112.6(7) . . ? F1' C14 C12 110.0(7) . . ? F3 C14 C12 113.0(3) . . ? F1 C14 C12 112.4(3) . . ? F6' C15 F4' 105.6(14) . . ? F6' C15 F5 126.1(11) . . ? F4' C15 F5 69.8(14) . . ? F6' C15 F4 71.6(13) . . ? F4' C15 F4 39.5(14) . . ? F5 C15 F4 105.8(3) . . ? F6' C15 F6 35.6(13) . . ? F4' C15 F6 131.2(11) . . ? F5 C15 F6 106.7(3) . . ? F4 C15 F6 105.6(3) . . ? F6' C15 F5' 106.2(14) . . ? F4' C15 F5' 105.8(15) . . ? F5 C15 F5' 37.6(16) . . ? F4 C15 F5' 134.7(13) . . ? F6 C15 F5' 75.1(15) . . ? F6' C15 C13 117.9(11) . . ? F4' C15 C13 112.2(10) . . ? F5 C15 C13 112.6(3) . . ? F4 C15 C13 112.1(3) . . ? F6 C15 C13 113.4(3) . . ? F5' C15 C13 108.4(10) . . ? 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 S1 Mo1 C1 C5 -95.50(18) . . . . ? S1 Mo1 C1 C5 165.20(17) 3_666 . . . ? C4 Mo1 C1 C5 -37.32(17) . . . . ? C2 Mo1 C1 C5 -114.6(3) . . . . ? S2 Mo1 C1 C5 14.8(2) . . . . ? S3 Mo1 C1 C5 88.29(16) . . . . ? C3 Mo1 C1 C5 -77.97(19) . . . . ? Mo1 Mo1 C1 C5 -157.92(14) 3_666 . . . ? S1 Mo1 C1 C2 19.1(2) . . . . ? S1 Mo1 C1 C2 -80.23(17) 3_666 . . . ? C5 Mo1 C1 C2 114.6(3) . . . . ? C4 Mo1 C1 C2 77.25(19) . . . . ? S2 Mo1 C1 C2 129.37(15) . . . . ? S3 Mo1 C1 C2 -157.15(17) . . . . ? C3 Mo1 C1 C2 36.60(17) . . . . ? Mo1 Mo1 C1 C2 -43.36(19) 3_666 . . . ? S1 Mo1 C1 C6 141.5(2) . . . . ? S1 Mo1 C1 C6 42.3(3) 3_666 . . . ? C5 Mo1 C1 C6 -123.0(3) . . . . ? C4 Mo1 C1 C6 -160.3(3) . . . . ? C2 Mo1 C1 C6 122.5(3) . . . . ? S2 Mo1 C1 C6 -108.1(3) . . . . ? S3 Mo1 C1 C6 -34.7(3) . . . . ? C3 Mo1 C1 C6 159.1(3) . . . . ? Mo1 Mo1 C1 C6 79.1(3) 3_666 . . . ? C5 C1 C2 C3 0.9(3) . . . . ? C6 C1 C2 C3 172.8(3) . . . . ? Mo1 C1 C2 C3 -64.9(2) . . . . ? C5 C1 C2 C8 -170.7(3) . . . . ? C6 C1 C2 C8 1.2(5) . . . . ? Mo1 C1 C2 C8 123.5(3) . . . . ? C5 C1 C2 Mo1 65.8(2) . . . . ? C6 C1 C2 Mo1 -122.2(3) . . . . ? S1 Mo1 C2 C1 -166.82(16) . . . . ? S1 Mo1 C2 C1 97.17(17) 3_666 . . . ? C5 Mo1 C2 C1 -38.24(17) . . . . ? C4 Mo1 C2 C1 -79.85(19) . . . . ? S2 Mo1 C2 C1 -79.8(2) . . . . ? S3 Mo1 C2 C1 26.23(19) . . . . ? C3 Mo1 C2 C1 -116.5(3) . . . . ? Mo1 Mo1 C2 C1 144.43(16) 3_666 . . . ? S1 Mo1 C2 C3 -50.35(18) . . . . ? S1 Mo1 C2 C3 -146.35(17) 3_666 . . . ? C1 Mo1 C2 C3 116.5(3) . . . . ? C5 Mo1 C2 C3 78.24(19) . . . . ? C4 Mo1 C2 C3 36.62(17) . . . . ? S2 Mo1 C2 C3 36.7(2) . . . . ? S3 Mo1 C2 C3 142.70(15) . . . . ? Mo1 Mo1 C2 C3 -99.10(17) 3_666 . . . ? S1 Mo1 C2 C8 71.8(3) . . . . ? S1 Mo1 C2 C8 -24.2(3) 3_666 . . . ? C1 Mo1 C2 C8 -121.4(4) . . . . ? C5 Mo1 C2 C8 -159.7(3) . . . . ? C4 Mo1 C2 C8 158.7(3) . . . . ? S2 Mo1 C2 C8 158.8(2) . . . . ? S3 Mo1 C2 C8 -95.2(3) . . . . ? C3 Mo1 C2 C8 122.1(4) . . . . ? Mo1 Mo1 C2 C8 23.0(3) 3_666 . . . ? C1 C2 C3 C4 0.1(3) . . . . ? C8 C2 C3 C4 171.9(3) . . . . ? Mo1 C2 C3 C4 -62.5(2) . . . . ? C1 C2 C3 C9 -172.6(3) . . . . ? C8 C2 C3 C9 -0.9(5) . . . . ? Mo1 C2 C3 C9 124.7(3) . . . . ? C1 C2 C3 Mo1 62.6(2) . . . . ? C8 C2 C3 Mo1 -125.6(3) . . . . ? S1 Mo1 C3 C4 -112.35(18) . . . . ? S1 Mo1 C3 C4 153.08(16) 3_666 . . . ? C1 Mo1 C3 C4 79.58(19) . . . . ? C5 Mo1 C3 C4 37.68(17) . . . . ? C2 Mo1 C3 C4 116.8(3) . . . . ? S2 Mo1 C3 C4 -38.74(19) . . . . ? S3 Mo1 C3 C4 56.8(2) . . . . ? Mo1 Mo1 C3 C4 -157.81(17) 3_666 . . . ? S1 Mo1 C3 C2 130.83(18) . . . . ? S1 Mo1 C3 C2 36.26(19) 3_666 . . . ? C1 Mo1 C3 C2 -37.25(17) . . . . ? C5 Mo1 C3 C2 -79.14(19) . . . . ? C4 Mo1 C3 C2 -116.8(3) . . . . ? S2 Mo1 C3 C2 -155.56(16) . . . . ? S3 Mo1 C3 C2 -60.0(2) . . . . ? Mo1 Mo1 C3 C2 85.37(17) 3_666 . . . ? S1 Mo1 C3 C9 9.2(3) . . . . ? S1 Mo1 C3 C9 -85.3(3) 3_666 . . . ? C1 Mo1 C3 C9 -158.8(3) . . . . ? C5 Mo1 C3 C9 159.3(3) . . . . ? C4 Mo1 C3 C9 121.6(4) . . . . ? C2 Mo1 C3 C9 -121.6(4) . . . . ? S2 Mo1 C3 C9 82.9(3) . . . . ? S3 Mo1 C3 C9 178.4(2) . . . . ? Mo1 Mo1 C3 C9 -36.2(3) 3_666 . . . ? C2 C3 C4 C5 -1.1(3) . . . . ? C9 C3 C4 C5 171.6(3) . . . . ? Mo1 C3 C4 C5 -64.0(2) . . . . ? C2 C3 C4 C10 -173.7(3) . . . . ? C9 C3 C4 C10 -0.9(5) . . . . ? Mo1 C3 C4 C10 123.4(3) . . . . ? C2 C3 C4 Mo1 62.9(2) . . . . ? C9 C3 C4 Mo1 -124.4(3) . . . . ? S1 Mo1 C4 C3 66.56(17) . . . . ? S1 Mo1 C4 C3 -41.3(2) 3_666 . . . ? C1 Mo1 C4 C3 -78.13(19) . . . . ? C5 Mo1 C4 C3 -115.7(3) . . . . ? C2 Mo1 C4 C3 -36.65(17) . . . . ? S2 Mo1 C4 C3 143.40(18) . . . . ? S3 Mo1 C4 C3 -144.53(16) . . . . ? Mo1 Mo1 C4 C3 29.3(2) 3_666 . . . ? S1 Mo1 C4 C5 -177.72(16) . . . . ? S1 Mo1 C4 C5 74.4(2) 3_666 . . . ? C1 Mo1 C4 C5 37.59(17) . . . . ? C2 Mo1 C4 C5 79.07(19) . . . . ? S2 Mo1 C4 C5 -100.88(17) . . . . ? S3 Mo1 C4 C5 -28.81(19) . . . . ? C3 Mo1 C4 C5 115.7(3) . . . . ? Mo1 Mo1 C4 C5 145.03(15) 3_666 . . . ? S1 Mo1 C4 C10 -55.7(3) . . . . ? S1 Mo1 C4 C10 -163.5(2) 3_666 . . . ? C1 Mo1 C4 C10 159.6(3) . . . . ? C5 Mo1 C4 C10 122.1(4) . . . . ? C2 Mo1 C4 C10 -158.9(3) . . . . ? S2 Mo1 C4 C10 21.2(3) . . . . ? S3 Mo1 C4 C10 93.2(3) . . . . ? C3 Mo1 C4 C10 -122.2(4) . . . . ? Mo1 Mo1 C4 C10 -92.9(3) 3_666 . . . ? C2 C1 C5 C4 -1.6(3) . . . . ? C6 C1 C5 C4 -173.4(3) . . . . ? Mo1 C1 C5 C4 65.5(2) . . . . ? C2 C1 C5 C11 169.8(3) . . . . ? C6 C1 C5 C11 -2.0(5) . . . . ? Mo1 C1 C5 C11 -123.1(3) . . . . ? C2 C1 C5 Mo1 -67.1(2) . . . . ? C6 C1 C5 Mo1 121.1(3) . . . . ? C3 C4 C5 C1 1.7(3) . . . . ? C10 C4 C5 C1 174.1(3) . . . . ? Mo1 C4 C5 C1 -64.4(2) . . . . ? C3 C4 C5 C11 -169.8(3) . . . . ? C10 C4 C5 C11 2.6(5) . . . . ? Mo1 C4 C5 C11 124.1(3) . . . . ? C3 C4 C5 Mo1 66.1(2) . . . . ? C10 C4 C5 Mo1 -121.5(3) . . . . ? S1 Mo1 C5 C1 118.72(16) . . . . ? S1 Mo1 C5 C1 -17.6(2) 3_666 . . . ? C4 Mo1 C5 C1 115.8(2) . . . . ? C2 Mo1 C5 C1 37.94(17) . . . . ? S2 Mo1 C5 C1 -167.73(16) . . . . ? S3 Mo1 C5 C1 -89.56(16) . . . . ? C3 Mo1 C5 C1 78.79(18) . . . . ? Mo1 Mo1 C5 C1 43.7(3) 3_666 . . . ? S1 Mo1 C5 C4 3.0(2) . . . . ? S1 Mo1 C5 C4 -133.33(16) 3_666 . . . ? C1 Mo1 C5 C4 -115.8(2) . . . . ? C2 Mo1 C5 C4 -77.82(19) . . . . ? S2 Mo1 C5 C4 76.51(17) . . . . ? S3 Mo1 C5 C4 154.68(17) . . . . ? C3 Mo1 C5 C4 -36.98(17) . . . . ? Mo1 Mo1 C5 C4 -72.0(2) 3_666 . . . ? S1 Mo1 C5 C11 -119.6(3) . . . . ? S1 Mo1 C5 C11 104.1(3) 3_666 . . . ? C1 Mo1 C5 C11 121.7(4) . . . . ? C4 Mo1 C5 C11 -122.5(4) . . . . ? C2 Mo1 C5 C11 159.7(3) . . . . ? S2 Mo1 C5 C11 -46.0(3) . . . . ? S3 Mo1 C5 C11 32.2(3) . . . . ? C3 Mo1 C5 C11 -159.5(3) . . . . ? Mo1 Mo1 C5 C11 165.5(2) 3_666 . . . ? C5 C1 C6 C7 90.4(4) . . . . ? C2 C1 C6 C7 -80.0(4) . . . . ? Mo1 C1 C6 C7 -175.7(2) . . . . ? S1 Mo1 S1 Mo1 0.0 3_666 . . 3_666 ? C1 Mo1 S1 Mo1 -95.82(11) . . . 3_666 ? C5 Mo1 S1 Mo1 -143.89(10) . . . 3_666 ? C4 Mo1 S1 Mo1 -142.20(8) . . . 3_666 ? C2 Mo1 S1 Mo1 -84.75(8) . . . 3_666 ? S2 Mo1 S1 Mo1 137.14(3) . . . 3_666 ? S3 Mo1 S1 Mo1 78.76(4) . . . 3_666 ? C3 Mo1 S1 Mo1 -110.74(8) . . . 3_666 ? S1 Mo1 S2 C12 -162.01(12) . . . . ? S1 Mo1 S2 C12 -74.42(12) 3_666 . . . ? C1 Mo1 S2 C12 58.57(15) . . . . ? C5 Mo1 S2 C12 67.02(14) . . . . ? C4 Mo1 S2 C12 101.16(14) . . . . ? C2 Mo1 S2 C12 101.10(16) . . . . ? S3 Mo1 S2 C12 -19.39(11) . . . . ? C3 Mo1 S2 C12 121.97(13) . . . . ? Mo1 Mo1 S2 C12 -128.12(11) 3_666 . . . ? S1 Mo1 S3 C13 76.38(12) . . . . ? S1 Mo1 S3 C13 163.53(11) 3_666 . . . ? C1 Mo1 S3 C13 -107.30(13) . . . . ? C5 Mo1 S3 C13 -72.14(13) . . . . ? C4 Mo1 S3 C13 -56.12(14) . . . . ? C2 Mo1 S3 C13 -121.94(14) . . . . ? S2 Mo1 S3 C13 18.15(11) . . . . ? C3 Mo1 S3 C13 -88.22(17) . . . . ? Mo1 Mo1 S3 C13 128.93(11) 3_666 . . . ? Mo1 S2 C12 C13 18.7(3) . . . . ? Mo1 S2 C12 C14 -162.9(2) . . . . ? C14 C12 C13 C15 -0.5(5) . . . . ? S2 C12 C13 C15 177.7(2) . . . . ? C14 C12 C13 S3 179.1(3) . . . . ? S2 C12 C13 S3 -2.7(4) . . . . ? Mo1 S3 C13 C12 -14.5(3) . . . . ? Mo1 S3 C13 C15 165.1(2) . . . . ? C13 C12 C14 F3' -101.0(12) . . . . ? S2 C12 C14 F3' 80.7(12) . . . . ? C13 C12 C14 F2 82.5(4) . . . . ? S2 C12 C14 F2 -95.8(3) . . . . ? C13 C12 C14 F2' 21.4(13) . . . . ? S2 C12 C14 F2' -156.9(13) . . . . ? C13 C12 C14 F1' 140.8(11) . . . . ? S2 C12 C14 F1' -37.5(11) . . . . ? C13 C12 C14 F3 -39.7(5) . . . . ? S2 C12 C14 F3 142.1(3) . . . . ? C13 C12 C14 F1 -156.9(4) . . . . ? S2 C12 C14 F1 24.8(4) . . . . ? C12 C13 C15 F6' -78.6(16) . . . . ? S3 C13 C15 F6' 101.9(16) . . . . ? C12 C13 C15 F4' 158.5(16) . . . . ? S3 C13 C15 F4' -21.0(17) . . . . ? C12 C13 C15 F5 82.1(4) . . . . ? S3 C13 C15 F5 -97.5(3) . . . . ? C12 C13 C15 F4 -158.7(4) . . . . ? S3 C13 C15 F4 21.7(4) . . . . ? C12 C13 C15 F6 -39.3(5) . . . . ? S3 C13 C15 F6 141.2(3) . . . . ? C12 C13 C15 F5' 42.1(18) . . . . ? S3 C13 C15 F5' -137.5(18) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.688 _refine_diff_density_min -0.419 _refine_diff_density_rms 0.099