# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2094 data_ims9m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H27 Mo2 O6 P' _chemical_formula_weight 706.37 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' 'O' 'O' 0.0106 0.0060 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.3859(7) _cell_length_b 17.7550(14) _cell_length_c 16.2444(13) _cell_angle_alpha 90.00 _cell_angle_beta 93.291(2) _cell_angle_gamma 90.00 _cell_volume 2702.6(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour deep-red _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.736 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1416 _exptl_absorpt_coefficient_mu 1.031 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.6540 _exptl_absorpt_correction_T_max 0.8126 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 17492 _diffrn_reflns_av_R_equivalents 0.0662 _diffrn_reflns_av_sigmaI/netI 0.0684 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 28.29 _reflns_number_total 6317 _reflns_number_gt 4601 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.0633P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6317 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0650 _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.1081 _refine_ls_wR_factor_gt 0.1013 _refine_ls_goodness_of_fit_ref 0.937 _refine_ls_restrained_S_all 0.937 _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 0.75736(3) 0.021632(17) 0.197819(19) 0.02061(10) Uani 1 1 d . . . Mo2 Mo 0.94508(3) -0.099339(18) 0.260960(19) 0.02189(10) Uani 1 1 d . . . P1 P 0.68545(10) -0.10327(5) 0.24040(6) 0.0201(2) Uani 1 1 d . . . O1 O 0.9990(3) -0.24639(15) 0.16425(18) 0.0341(7) Uani 1 1 d . . . O2 O 0.7482(3) 0.06617(17) 0.38371(17) 0.0357(7) Uani 1 1 d . . . O3 O 0.9596(3) 0.08574(15) 0.21331(16) 0.0281(6) Uani 1 1 d . . . O4 O 1.1979(3) 0.07263(17) 0.22045(18) 0.0373(7) Uani 1 1 d . . . O5 O 0.7584(3) -0.10679(15) 0.03975(16) 0.0293(6) Uani 1 1 d . . . O6 O 0.9935(3) -0.11101(16) 0.02054(18) 0.0376(7) Uani 1 1 d . . . C1 C 1.0193(4) -0.0408(3) 0.3869(2) 0.0353(10) Uani 1 1 d . . . H1 H 1.0035 0.0111 0.3969 0.042 Uiso 1 1 calc R . . C2 C 1.1411(4) -0.0723(3) 0.3545(3) 0.0414(11) Uani 1 1 d . . . H2 H 1.2223 -0.0449 0.3390 0.050 Uiso 1 1 calc R . . C3 C 1.1241(5) -0.1501(3) 0.3487(3) 0.0435(12) Uani 1 1 d . . . H3 H 1.1908 -0.1847 0.3281 0.052 Uiso 1 1 calc R . . C4 C 0.9886(5) -0.1689(2) 0.3791(2) 0.0371(10) Uani 1 1 d . . . H4 H 0.9491 -0.2179 0.3832 0.045 Uiso 1 1 calc R . . C5 C 0.9245(4) -0.1004(2) 0.4021(2) 0.0314(9) Uani 1 1 d . . . H5 H 0.8332 -0.0953 0.4240 0.038 Uiso 1 1 calc R . . C6 C 0.5295(4) 0.0616(2) 0.1717(3) 0.0340(10) Uani 1 1 d . . . H6 H 0.4580 0.0483 0.2083 0.041 Uiso 1 1 calc R . . C7 C 0.6169(5) 0.1273(2) 0.1765(3) 0.0368(10) Uani 1 1 d . . . H7 H 0.6150 0.1659 0.2170 0.044 Uiso 1 1 calc R . . C8 C 0.7068(5) 0.1245(2) 0.1099(3) 0.0329(9) Uani 1 1 d . . . H8 H 0.7763 0.1612 0.0981 0.039 Uiso 1 1 calc R . . C9 C 0.6773(4) 0.0591(2) 0.0642(2) 0.0289(9) Uani 1 1 d . . . H9 H 0.7223 0.0441 0.0159 0.035 Uiso 1 1 calc R . . C10 C 0.5691(4) 0.0196(2) 0.1022(2) 0.0303(9) Uani 1 1 d . . . H10 H 0.5293 -0.0273 0.0845 0.036 Uiso 1 1 calc R . . C11 C 0.5898(4) -0.1201(2) 0.3348(2) 0.0242(8) Uani 1 1 d . . . C12 C 0.5187(4) -0.0664(2) 0.3777(2) 0.0262(8) Uani 1 1 d . . . H12 H 0.5128 -0.0163 0.3574 0.031 Uiso 1 1 calc R . . C13 C 0.4553(4) -0.0848(2) 0.4503(2) 0.0303(9) Uani 1 1 d . . . H13 H 0.4057 -0.0471 0.4788 0.036 Uiso 1 1 calc R . . C14 C 0.4636(4) -0.1571(3) 0.4814(3) 0.0358(10) Uani 1 1 d . . . H14 H 0.4217 -0.1691 0.5316 0.043 Uiso 1 1 calc R . . C15 C 0.5329(4) -0.2117(2) 0.4391(3) 0.0336(9) Uani 1 1 d . . . H15 H 0.5380 -0.2617 0.4599 0.040 Uiso 1 1 calc R . . C16 C 0.5954(4) -0.1944(2) 0.3659(2) 0.0320(9) Uani 1 1 d . . . H16 H 0.6422 -0.2326 0.3367 0.038 Uiso 1 1 calc R . . C17 C 0.5759(4) -0.1657(2) 0.1731(2) 0.0236(8) Uani 1 1 d . . . C18 C 0.6248(4) -0.2320(2) 0.1375(2) 0.0297(9) Uani 1 1 d . . . H18 H 0.7208 -0.2475 0.1487 0.036 Uiso 1 1 calc R . . C19 C 0.5348(4) -0.2750(2) 0.0862(2) 0.0308(9) Uani 1 1 d . . . H19 H 0.5706 -0.3189 0.0611 0.037 Uiso 1 1 calc R . . C20 C 0.3935(4) -0.2549(2) 0.0710(2) 0.0306(9) Uani 1 1 d . . . H20 H 0.3328 -0.2848 0.0354 0.037 Uiso 1 1 calc R . . C21 C 0.3405(4) -0.1907(2) 0.1078(2) 0.0283(8) Uani 1 1 d . . . H21 H 0.2431 -0.1770 0.0981 0.034 Uiso 1 1 calc R . . C22 C 0.4306(4) -0.1472(2) 0.1587(2) 0.0268(8) Uani 1 1 d . . . H22 H 0.3937 -0.1039 0.1845 0.032 Uiso 1 1 calc R . . C23 C 0.9760(4) -0.1900(2) 0.1966(2) 0.0256(8) Uani 1 1 d . . . C24 C 0.7547(4) 0.0451(2) 0.3167(2) 0.0258(8) Uani 1 1 d . . . C25 C 1.2048(5) 0.1486(3) 0.2560(3) 0.0528(14) Uani 1 1 d . . . H25A H 1.3049 0.1629 0.2675 0.079 Uiso 1 1 calc R . . H25B H 1.1550 0.1492 0.3074 0.079 Uiso 1 1 calc R . . H25C H 1.1593 0.1844 0.2169 0.079 Uiso 1 1 calc R . . C26 C 1.0660(4) 0.0459(2) 0.2017(2) 0.0260(8) Uani 1 1 d . . . C27 C 1.0547(4) -0.0283(2) 0.1688(2) 0.0257(8) Uani 1 1 d . . . H27 H 1.1343 -0.0610 0.1657 0.031 Uiso 1 1 calc R . . C28 C 0.9111(4) -0.0495(2) 0.1403(2) 0.0220(7) Uani 1 1 d . . . C29 C 0.8959(4) -0.0919(2) 0.0624(2) 0.0242(8) Uani 1 1 d . . . C30 C 0.7328(5) -0.1510(2) -0.0333(2) 0.0365(10) Uani 1 1 d . . . H30A H 0.6298 -0.1584 -0.0437 0.055 Uiso 1 1 calc R . . H30B H 0.7797 -0.2000 -0.0260 0.055 Uiso 1 1 calc R . . H30C H 0.7713 -0.1248 -0.0803 0.055 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.01893(16) 0.02065(17) 0.02249(18) 0.00017(12) 0.00326(12) 0.00023(12) Mo2 0.01829(16) 0.02483(18) 0.02244(18) 0.00044(12) 0.00021(12) 0.00123(12) P1 0.0177(4) 0.0211(5) 0.0217(5) 0.0012(4) 0.0023(4) 0.0010(4) O1 0.0324(16) 0.0266(15) 0.0435(18) -0.0031(13) 0.0036(13) 0.0053(12) O2 0.0359(16) 0.0421(18) 0.0296(16) -0.0115(13) 0.0080(13) -0.0062(13) O3 0.0237(14) 0.0257(14) 0.0357(16) -0.0044(11) 0.0088(11) -0.0063(11) O4 0.0240(14) 0.0434(18) 0.0452(18) -0.0162(14) 0.0089(13) -0.0129(13) O5 0.0298(15) 0.0312(15) 0.0265(15) -0.0028(11) -0.0017(11) -0.0004(12) O6 0.0382(17) 0.0412(17) 0.0348(17) -0.0102(13) 0.0145(13) 0.0009(13) C1 0.036(2) 0.041(2) 0.028(2) -0.0021(18) -0.0101(18) -0.0003(19) C2 0.026(2) 0.068(3) 0.029(2) 0.002(2) -0.0106(18) -0.004(2) C3 0.037(2) 0.063(3) 0.029(2) 0.003(2) -0.0080(19) 0.022(2) C4 0.045(3) 0.037(2) 0.028(2) 0.0064(18) -0.0139(19) -0.003(2) C5 0.027(2) 0.045(2) 0.022(2) 0.0038(17) -0.0031(16) -0.0003(18) C6 0.023(2) 0.040(2) 0.039(2) 0.0080(19) 0.0003(17) 0.0145(18) C7 0.045(3) 0.027(2) 0.039(2) 0.0034(18) 0.004(2) 0.0141(19) C8 0.041(2) 0.022(2) 0.035(2) 0.0091(16) -0.0006(19) 0.0017(17) C9 0.032(2) 0.029(2) 0.025(2) 0.0074(16) -0.0014(16) 0.0046(17) C10 0.025(2) 0.030(2) 0.035(2) 0.0103(17) -0.0061(17) 0.0015(16) C11 0.0227(18) 0.030(2) 0.0190(18) 0.0051(15) -0.0021(14) -0.0072(15) C12 0.0209(18) 0.029(2) 0.029(2) -0.0021(16) 0.0025(15) -0.0045(15) C13 0.025(2) 0.036(2) 0.030(2) -0.0067(17) 0.0040(16) -0.0036(17) C14 0.027(2) 0.055(3) 0.026(2) 0.0086(19) 0.0038(17) -0.0064(19) C15 0.028(2) 0.035(2) 0.039(2) 0.0152(19) 0.0072(18) 0.0024(17) C16 0.027(2) 0.032(2) 0.038(2) 0.0095(18) 0.0084(17) 0.0050(17) C17 0.0230(18) 0.027(2) 0.0203(19) 0.0016(14) 0.0012(14) -0.0023(15) C18 0.026(2) 0.027(2) 0.036(2) 0.0004(17) 0.0005(17) 0.0018(16) C19 0.035(2) 0.027(2) 0.030(2) -0.0038(17) 0.0019(17) -0.0011(17) C20 0.035(2) 0.027(2) 0.029(2) 0.0007(16) -0.0056(17) -0.0083(17) C21 0.0213(19) 0.032(2) 0.032(2) 0.0064(17) 0.0012(16) 0.0013(16) C22 0.0243(19) 0.0244(19) 0.032(2) 0.0008(16) 0.0005(16) 0.0006(16) C23 0.0194(18) 0.031(2) 0.026(2) 0.0047(16) 0.0006(15) 0.0008(15) C24 0.0177(18) 0.027(2) 0.033(2) 0.0013(16) 0.0051(15) -0.0059(15) C25 0.043(3) 0.055(3) 0.061(3) -0.029(3) 0.010(2) -0.019(2) C26 0.0240(19) 0.031(2) 0.024(2) -0.0020(16) 0.0069(15) -0.0038(16) C27 0.0244(19) 0.027(2) 0.026(2) -0.0008(15) 0.0061(15) 0.0009(15) C28 0.0237(18) 0.0214(18) 0.0213(19) -0.0009(14) 0.0039(14) 0.0001(15) C29 0.0268(19) 0.0222(18) 0.024(2) 0.0056(14) 0.0027(15) -0.0025(15) C30 0.047(3) 0.034(2) 0.027(2) -0.0030(17) -0.0061(19) -0.007(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 C24 1.977(4) . ? Mo1 C28 2.170(4) . ? Mo1 O3 2.215(2) . ? Mo1 C6 2.270(4) . ? Mo1 C10 2.284(4) . ? Mo1 C7 2.308(4) . ? Mo1 C8 2.350(4) . ? Mo1 C9 2.352(4) . ? Mo1 P1 2.4301(10) . ? Mo1 Mo2 2.9261(5) . ? Mo2 C23 1.949(4) . ? Mo2 C28 2.158(4) . ? Mo2 C27 2.252(4) . ? Mo2 C4 2.299(4) . ? Mo2 C5 2.312(4) . ? Mo2 C3 2.322(4) . ? Mo2 C1 2.364(4) . ? Mo2 C2 2.367(4) . ? Mo2 P1 2.4416(10) . ? P1 C17 1.831(4) . ? P1 C11 1.845(4) . ? O1 C23 1.158(5) . ? O2 C24 1.156(4) . ? O3 C26 1.247(4) . ? O4 C26 1.344(4) . ? O4 C25 1.467(5) . ? O5 C29 1.347(4) . ? O5 C30 1.431(4) . ? O6 C29 1.220(4) . ? C1 C2 1.402(6) . ? C1 C5 1.413(6) . ? C2 C3 1.394(7) . ? C3 C4 1.431(6) . ? C4 C5 1.417(6) . ? C6 C10 1.420(6) . ? C6 C7 1.427(6) . ? C7 C8 1.410(6) . ? C8 C9 1.397(6) . ? C9 C10 1.406(5) . ? C11 C12 1.375(5) . ? C11 C16 1.413(5) . ? C12 C13 1.390(5) . ? C13 C14 1.381(6) . ? C14 C15 1.373(6) . ? C15 C16 1.390(5) . ? C17 C18 1.400(5) . ? C17 C22 1.409(5) . ? C18 C19 1.381(5) . ? C19 C20 1.382(6) . ? C20 C21 1.392(6) . ? C21 C22 1.385(5) . ? C26 C27 1.423(5) . ? C27 C28 1.450(5) . ? C28 C29 1.472(5) . ? 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 C24 Mo1 C28 126.15(14) . . ? C24 Mo1 O3 80.76(12) . . ? C28 Mo1 O3 76.20(12) . . ? C24 Mo1 C6 92.96(15) . . ? C28 Mo1 C6 138.10(15) . . ? O3 Mo1 C6 130.75(13) . . ? C24 Mo1 C10 127.90(14) . . ? C28 Mo1 C10 101.86(14) . . ? O3 Mo1 C10 135.20(12) . . ? C6 Mo1 C10 36.33(15) . . ? C24 Mo1 C7 86.31(16) . . ? C28 Mo1 C7 142.85(14) . . ? O3 Mo1 C7 94.44(13) . . ? C6 Mo1 C7 36.31(16) . . ? C10 Mo1 C7 59.87(16) . . ? C24 Mo1 C8 114.58(15) . . ? C28 Mo1 C8 107.88(14) . . ? O3 Mo1 C8 79.15(13) . . ? C6 Mo1 C8 59.23(15) . . ? C10 Mo1 C8 58.52(14) . . ? C7 Mo1 C8 35.22(14) . . ? C24 Mo1 C9 145.10(15) . . ? C28 Mo1 C9 87.28(14) . . ? O3 Mo1 C9 100.70(12) . . ? C6 Mo1 C9 59.44(15) . . ? C10 Mo1 C9 35.27(13) . . ? C7 Mo1 C9 58.78(15) . . ? C8 Mo1 C9 34.56(14) . . ? C24 Mo1 P1 83.99(11) . . ? C28 Mo1 P1 78.09(10) . . ? O3 Mo1 P1 133.37(8) . . ? C6 Mo1 P1 93.67(11) . . ? C10 Mo1 P1 87.85(10) . . ? C7 Mo1 P1 128.26(12) . . ? C8 Mo1 P1 146.35(11) . . ? C9 Mo1 P1 116.22(10) . . ? C24 Mo1 Mo2 81.60(11) . . ? C28 Mo1 Mo2 47.28(10) . . ? O3 Mo1 Mo2 80.94(7) . . ? C6 Mo1 Mo2 146.79(11) . . ? C10 Mo1 Mo2 130.79(10) . . ? C7 Mo1 Mo2 167.60(11) . . ? C8 Mo1 Mo2 151.65(11) . . ? C9 Mo1 Mo2 133.27(10) . . ? P1 Mo1 Mo2 53.27(2) . . ? C23 Mo2 C28 82.54(14) . . ? C23 Mo2 C27 91.05(14) . . ? C28 Mo2 C27 38.32(13) . . ? C23 Mo2 C4 88.82(15) . . ? C28 Mo2 C4 171.35(15) . . ? C27 Mo2 C4 142.20(15) . . ? C23 Mo2 C5 123.27(15) . . ? C28 Mo2 C5 152.60(14) . . ? C27 Mo2 C5 137.00(14) . . ? C4 Mo2 C5 35.79(15) . . ? C23 Mo2 C3 83.31(16) . . ? C28 Mo2 C3 141.33(15) . . ? C27 Mo2 C3 106.46(16) . . ? C4 Mo2 C3 36.06(16) . . ? C5 Mo2 C3 59.16(15) . . ? C23 Mo2 C1 141.36(15) . . ? C28 Mo2 C1 128.85(15) . . ? C27 Mo2 C1 101.90(14) . . ? C4 Mo2 C1 58.93(15) . . ? C5 Mo2 C1 35.15(14) . . ? C3 Mo2 C1 58.17(16) . . ? C23 Mo2 C2 112.16(16) . . ? C28 Mo2 C2 124.69(15) . . ? C27 Mo2 C2 86.86(15) . . ? C4 Mo2 C2 58.59(16) . . ? C5 Mo2 C2 58.08(15) . . ? C3 Mo2 C2 34.56(17) . . ? C1 Mo2 C2 34.48(15) . . ? C23 Mo2 P1 94.66(11) . . ? C28 Mo2 P1 78.05(10) . . ? C27 Mo2 P1 114.56(10) . . ? C4 Mo2 P1 103.11(12) . . ? C5 Mo2 P1 89.75(10) . . ? C3 Mo2 P1 138.96(13) . . ? C1 Mo2 P1 111.92(11) . . ? C2 Mo2 P1 145.74(11) . . ? C23 Mo2 Mo1 121.55(11) . . ? C28 Mo2 Mo1 47.62(9) . . ? C27 Mo2 Mo1 69.18(10) . . ? C4 Mo2 Mo1 139.58(12) . . ? C5 Mo2 Mo1 105.68(10) . . ? C3 Mo2 Mo1 154.18(13) . . ? C1 Mo2 Mo1 97.04(11) . . ? C2 Mo2 Mo1 120.42(13) . . ? P1 Mo2 Mo1 52.90(2) . . ? C17 P1 C11 96.60(16) . . ? C17 P1 Mo1 122.57(12) . . ? C11 P1 Mo1 122.71(13) . . ? C17 P1 Mo2 128.38(12) . . ? C11 P1 Mo2 114.86(12) . . ? Mo1 P1 Mo2 73.83(3) . . ? C26 O3 Mo1 112.3(2) . . ? C26 O4 C25 115.7(3) . . ? C29 O5 C30 116.5(3) . . ? C2 C1 C5 107.6(4) . . ? C2 C1 Mo2 72.9(2) . . ? C5 C1 Mo2 70.4(2) . . ? C3 C2 C1 109.2(4) . . ? C3 C2 Mo2 71.0(2) . . ? C1 C2 Mo2 72.6(2) . . ? C2 C3 C4 107.9(4) . . ? C2 C3 Mo2 74.5(2) . . ? C4 C3 Mo2 71.1(2) . . ? C5 C4 C3 106.9(4) . . ? C5 C4 Mo2 72.6(2) . . ? C3 C4 Mo2 72.9(2) . . ? C1 C5 C4 108.4(4) . . ? C1 C5 Mo2 74.4(2) . . ? C4 C5 Mo2 71.6(2) . . ? C10 C6 C7 107.2(4) . . ? C10 C6 Mo1 72.4(2) . . ? C7 C6 Mo1 73.3(2) . . ? C8 C7 C6 107.2(4) . . ? C8 C7 Mo1 74.0(2) . . ? C6 C7 Mo1 70.4(2) . . ? C9 C8 C7 109.2(4) . . ? C9 C8 Mo1 72.8(2) . . ? C7 C8 Mo1 70.8(2) . . ? C8 C9 C10 107.9(4) . . ? C8 C9 Mo1 72.6(2) . . ? C10 C9 Mo1 69.7(2) . . ? C9 C10 C6 108.4(4) . . ? C9 C10 Mo1 75.0(2) . . ? C6 C10 Mo1 71.3(2) . . ? C12 C11 C16 118.3(3) . . ? C12 C11 P1 125.6(3) . . ? C16 C11 P1 116.0(3) . . ? C11 C12 C13 120.8(4) . . ? C14 C13 C12 120.7(4) . . ? C15 C14 C13 119.5(4) . . ? C14 C15 C16 120.5(4) . . ? C15 C16 C11 120.3(4) . . ? C18 C17 C22 117.7(3) . . ? C18 C17 P1 124.7(3) . . ? C22 C17 P1 117.6(3) . . ? C19 C18 C17 120.7(4) . . ? C18 C19 C20 120.8(4) . . ? C19 C20 C21 119.9(4) . . ? C22 C21 C20 119.5(4) . . ? C21 C22 C17 121.4(4) . . ? O1 C23 Mo2 174.5(3) . . ? O2 C24 Mo1 172.9(3) . . ? O3 C26 O4 120.0(3) . . ? O3 C26 C27 122.6(3) . . ? O4 C26 C27 117.4(3) . . ? C26 C27 C28 114.1(3) . . ? C26 C27 Mo2 107.2(2) . . ? C28 C27 Mo2 67.3(2) . . ? C27 C28 C29 116.7(3) . . ? C27 C28 Mo2 74.4(2) . . ? C29 C28 Mo2 125.0(3) . . ? C27 C28 Mo1 109.9(2) . . ? C29 C28 Mo1 129.3(3) . . ? Mo2 C28 Mo1 85.10(12) . . ? O6 C29 O5 122.1(3) . . ? O6 C29 C28 125.6(3) . . ? O5 C29 C28 112.3(3) . . ? _diffrn_measured_fraction_theta_max 0.939 _diffrn_reflns_theta_full 28.29 _diffrn_measured_fraction_theta_full 0.939 _refine_diff_density_max 1.763 _refine_diff_density_min -0.744 _refine_diff_density_rms 0.165 data_ims30m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H24 Mo2 O6 S' _chemical_formula_weight 596.34 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' 'O' 'O' 0.0106 0.0060 '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' 'S' 'S' 0.1246 0.1234 '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.9710(6) _cell_length_b 15.3616(9) _cell_length_c 14.0659(9) _cell_angle_alpha 90.00 _cell_angle_beta 92.4760(10) _cell_angle_gamma 90.00 _cell_volume 2152.5(2) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.840 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 1.298 _exptl_absorpt_correction_type semi-empirical _exptl_absorpt_correction_T_min 0.7723 _exptl_absorpt_correction_T_max 0.8812 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 13023 _diffrn_reflns_av_R_equivalents 0.1183 _diffrn_reflns_av_sigmaI/netI 0.0891 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 28.32 _reflns_number_total 5053 _reflns_number_gt 4551 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1102P)^2^+25.7420P] 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 5053 _refine_ls_number_parameters 271 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0487 _refine_ls_wR_factor_ref 0.1266 _refine_ls_wR_factor_gt 0.1181 _refine_ls_goodness_of_fit_ref 0.658 _refine_ls_restrained_S_all 0.658 _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 0.31772(3) 0.40701(2) 0.69260(2) 0.01283(11) Uani 1 1 d . . . Mo2 Mo 0.38123(3) 0.32767(2) 0.87308(2) 0.01363(11) Uani 1 1 d . . . S1 S 0.50921(9) 0.44439(7) 0.79778(7) 0.0174(2) Uani 1 1 d . . . O1 O 0.4913(4) 0.3642(3) 0.5209(2) 0.0350(8) Uani 1 1 d . . . O2 O 0.2398(4) 0.4944(2) 0.9461(2) 0.0302(7) Uani 1 1 d . . . O3 O 0.1777(3) 0.27238(19) 0.85206(19) 0.0161(5) Uani 1 1 d . . . O4 O 0.0205(3) 0.2390(2) 0.7383(2) 0.0208(6) Uani 1 1 d . . . O5 O 0.4320(3) 0.1802(2) 0.6086(2) 0.0218(6) Uani 1 1 d . . . O6 O 0.5995(3) 0.2170(2) 0.7128(2) 0.0275(7) Uani 1 1 d . . . C1 C 0.4273(4) 0.3783(3) 0.5853(3) 0.0219(8) Uani 1 1 d . . . C2 C 0.2874(4) 0.4342(3) 0.9132(3) 0.0183(7) Uani 1 1 d . . . C3 C 0.2409(4) 0.5483(3) 0.7175(3) 0.0244(9) Uani 1 1 d . . . H3A H 0.2813 0.5911 0.7640 0.029 Uiso 1 1 calc R . . C4 C 0.2750(5) 0.5390(3) 0.6207(4) 0.0263(9) Uani 1 1 d . . . H4A H 0.3412 0.5753 0.5870 0.032 Uiso 1 1 calc R . . C5 C 0.1844(4) 0.4770(3) 0.5774(3) 0.0240(9) Uani 1 1 d . . . H5A H 0.1770 0.4618 0.5082 0.029 Uiso 1 1 calc R . . C6 C 0.0969(4) 0.4490(3) 0.6479(3) 0.0231(8) Uani 1 1 d . . . H6A H 0.0191 0.4086 0.6372 0.028 Uiso 1 1 calc R . . C7 C 0.1301(4) 0.4935(3) 0.7333(3) 0.0228(8) Uani 1 1 d . . . H7A H 0.0809 0.4894 0.7936 0.027 Uiso 1 1 calc R . . C8 C 0.4105(5) 0.3023(4) 1.0378(3) 0.0316(10) Uani 1 1 d . . . H8A H 0.3621 0.3326 1.0891 0.038 Uiso 1 1 calc R . . C9 C 0.3750(5) 0.2228(4) 0.9965(3) 0.0316(11) Uani 1 1 d . . . H9A H 0.2946 0.1875 1.0121 0.038 Uiso 1 1 calc R . . C10 C 0.4734(5) 0.1973(3) 0.9327(3) 0.0292(10) Uani 1 1 d . . . H10A H 0.4779 0.1405 0.8982 0.035 Uiso 1 1 calc R . . C11 C 0.5724(4) 0.2648(3) 0.9345(3) 0.0275(10) Uani 1 1 d . . . H11A H 0.6602 0.2625 0.9028 0.033 Uiso 1 1 calc R . . C12 C 0.5338(5) 0.3294(3) 0.9991(3) 0.0297(10) Uani 1 1 d . . . H12A H 0.5892 0.3805 1.0208 0.036 Uiso 1 1 calc R . . C13 C 0.3778(4) 0.2766(3) 0.7301(3) 0.0148(7) Uani 1 1 d . . . C14 C 0.2394(4) 0.2713(3) 0.6925(3) 0.0153(7) Uani 1 1 d . . . H14A H 0.2207 0.2415 0.6301 0.018 Uiso 1 1 calc R . . C15 C 0.1449(4) 0.2613(2) 0.7660(3) 0.0156(7) Uani 1 1 d . . . C16 C -0.0711(4) 0.2171(4) 0.8113(3) 0.0286(10) Uani 1 1 d . . . H16A H -0.1586 0.2016 0.7817 0.043 Uiso 1 1 calc R . . H16B H -0.0814 0.2673 0.8534 0.043 Uiso 1 1 calc R . . H16C H -0.0354 0.1677 0.8485 0.043 Uiso 1 1 calc R . . C17 C 0.4826(4) 0.2237(3) 0.6859(3) 0.0179(7) Uani 1 1 d . . . C18 C 0.5271(5) 0.1324(3) 0.5552(3) 0.0278(9) Uani 1 1 d . . . H18A H 0.4802 0.1034 0.5014 0.042 Uiso 1 1 calc R . . H18B H 0.5716 0.0887 0.5963 0.042 Uiso 1 1 calc R . . H18C H 0.5943 0.1726 0.5314 0.042 Uiso 1 1 calc R . . C19 C 0.6736(4) 0.4187(3) 0.7503(3) 0.0204(8) Uani 1 1 d . . . H19A H 0.6731 0.3578 0.7251 0.024 Uiso 1 1 calc R . . C20 C 0.7799(5) 0.4274(4) 0.8302(4) 0.0366(12) Uani 1 1 d . . . H20A H 0.8681 0.4135 0.8060 0.055 Uiso 1 1 calc R . . H20B H 0.7599 0.3870 0.8816 0.055 Uiso 1 1 calc R . . H20C H 0.7803 0.4872 0.8545 0.055 Uiso 1 1 calc R . . C21 C 0.7042(5) 0.4820(4) 0.6716(4) 0.0348(12) Uani 1 1 d . . . H21A H 0.7917 0.4678 0.6463 0.052 Uiso 1 1 calc R . . H21B H 0.7063 0.5414 0.6970 0.052 Uiso 1 1 calc R . . H21C H 0.6345 0.4776 0.6205 0.052 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mo1 0.01059(16) 0.01520(18) 0.01273(17) 0.00195(11) 0.00080(11) 0.00014(11) Mo2 0.01237(16) 0.01686(18) 0.01139(17) 0.00015(11) -0.00282(11) -0.00238(11) S1 0.0131(4) 0.0196(5) 0.0197(4) -0.0009(4) 0.0006(3) -0.0038(3) O1 0.042(2) 0.041(2) 0.0233(17) -0.0025(15) 0.0167(15) -0.0010(17) O2 0.0353(18) 0.0272(17) 0.0283(16) -0.0035(14) 0.0047(14) 0.0023(14) O3 0.0139(12) 0.0215(14) 0.0127(12) 0.0007(10) -0.0017(9) -0.0041(10) O4 0.0130(12) 0.0310(16) 0.0181(13) 0.0013(12) -0.0008(10) -0.0067(12) O5 0.0181(13) 0.0252(15) 0.0223(14) -0.0078(12) 0.0028(11) 0.0011(12) O6 0.0156(13) 0.0328(17) 0.0339(17) -0.0044(14) -0.0019(12) 0.0042(13) C1 0.0235(19) 0.024(2) 0.0186(19) 0.0038(16) 0.0018(16) 0.0004(16) C2 0.0187(17) 0.0209(19) 0.0154(17) -0.0019(15) 0.0011(14) -0.0028(15) C3 0.0229(19) 0.0161(18) 0.034(2) 0.0006(17) 0.0030(17) 0.0044(16) C4 0.0225(19) 0.022(2) 0.035(2) 0.0134(18) 0.0029(17) 0.0040(16) C5 0.0222(19) 0.029(2) 0.0200(19) 0.0077(17) -0.0041(15) 0.0045(17) C6 0.0138(16) 0.026(2) 0.029(2) 0.0034(18) -0.0035(15) 0.0057(16) C7 0.0169(17) 0.026(2) 0.026(2) 0.0044(17) 0.0022(15) 0.0099(16) C8 0.038(2) 0.044(3) 0.0128(18) 0.0050(19) -0.0072(17) 0.003(2) C9 0.026(2) 0.043(3) 0.025(2) 0.021(2) -0.0087(17) -0.003(2) C10 0.033(2) 0.023(2) 0.030(2) 0.0072(18) -0.0132(19) 0.0039(19) C11 0.0166(18) 0.039(3) 0.026(2) 0.0067(19) -0.0088(16) 0.0018(18) C12 0.036(2) 0.031(2) 0.021(2) 0.0024(17) -0.0170(19) -0.0088(19) C13 0.0109(15) 0.0181(17) 0.0151(16) -0.0036(14) -0.0014(13) -0.0003(13) C14 0.0132(15) 0.0186(17) 0.0136(16) -0.0052(14) -0.0036(13) -0.0010(14) C15 0.0135(16) 0.0137(17) 0.0192(18) 0.0001(14) -0.0025(14) -0.0025(13) C16 0.0176(18) 0.045(3) 0.024(2) 0.008(2) 0.0027(16) -0.0074(19) C17 0.0166(17) 0.0165(17) 0.0204(18) 0.0044(15) 0.0004(14) 0.0017(14) C18 0.026(2) 0.029(2) 0.029(2) -0.0055(19) 0.0074(17) 0.0050(18) C19 0.0119(16) 0.026(2) 0.0230(19) -0.0015(16) 0.0005(14) -0.0011(15) C20 0.020(2) 0.051(3) 0.038(3) 0.004(2) -0.0053(19) -0.011(2) C21 0.0178(19) 0.047(3) 0.040(3) 0.017(2) 0.0045(18) -0.002(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 C1 1.952(4) . ? Mo1 C13 2.151(4) . ? Mo1 C14 2.226(4) . ? Mo1 C4 2.298(4) . ? Mo1 C5 2.316(4) . ? Mo1 C3 2.333(4) . ? Mo1 C6 2.354(4) . ? Mo1 C7 2.385(4) . ? Mo1 S1 2.4331(10) . ? Mo1 Mo2 2.8621(5) . ? Mo2 C2 1.979(4) . ? Mo2 C13 2.157(4) . ? Mo2 O3 2.208(3) . ? Mo2 C11 2.274(4) . ? Mo2 C12 2.286(4) . ? Mo2 C10 2.344(5) . ? Mo2 C8 2.356(4) . ? Mo2 C9 2.372(4) . ? Mo2 S1 2.4661(10) . ? S1 C19 1.839(4) . ? O1 C1 1.150(6) . ? O2 C2 1.146(6) . ? O3 C15 1.251(5) . ? O4 C15 1.330(4) . ? O4 C16 1.443(5) . ? O5 C17 1.356(5) . ? O5 C18 1.436(5) . ? O6 C17 1.214(5) . ? C3 C7 1.413(6) . ? C3 C4 1.425(7) . ? C4 C5 1.431(7) . ? C5 C6 1.416(6) . ? C6 C7 1.410(6) . ? C8 C9 1.392(8) . ? C8 C12 1.428(8) . ? C9 C10 1.414(8) . ? C10 C11 1.431(7) . ? C11 C12 1.410(7) . ? C13 C14 1.460(5) . ? C13 C17 1.482(5) . ? C14 C15 1.437(5) . ? C19 C21 1.515(6) . ? C19 C20 1.516(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 C1 Mo1 C13 79.63(16) . . ? C1 Mo1 C14 89.77(17) . . ? C13 Mo1 C14 38.91(13) . . ? C1 Mo1 C4 87.61(18) . . ? C13 Mo1 C4 167.09(16) . . ? C14 Mo1 C4 140.14(16) . . ? C1 Mo1 C5 83.52(17) . . ? C13 Mo1 C5 138.57(15) . . ? C14 Mo1 C5 104.08(15) . . ? C4 Mo1 C5 36.13(17) . . ? C1 Mo1 C3 121.65(18) . . ? C13 Mo1 C3 156.87(16) . . ? C14 Mo1 C3 138.91(15) . . ? C4 Mo1 C3 35.83(17) . . ? C5 Mo1 C3 59.40(17) . . ? C1 Mo1 C6 113.81(17) . . ? C13 Mo1 C6 124.64(15) . . ? C14 Mo1 C6 86.10(15) . . ? C4 Mo1 C6 59.13(16) . . ? C5 Mo1 C6 35.29(16) . . ? C3 Mo1 C6 58.39(16) . . ? C1 Mo1 C7 141.51(16) . . ? C13 Mo1 C7 132.35(15) . . ? C14 Mo1 C7 104.08(15) . . ? C4 Mo1 C7 58.74(16) . . ? C5 Mo1 C7 58.44(16) . . ? C3 Mo1 C7 34.84(16) . . ? C6 Mo1 C7 34.61(16) . . ? C1 Mo1 S1 94.17(13) . . ? C13 Mo1 S1 82.39(10) . . ? C14 Mo1 S1 119.19(10) . . ? C4 Mo1 S1 100.67(13) . . ? C5 Mo1 S1 136.68(12) . . ? C3 Mo1 S1 86.75(12) . . ? C6 Mo1 S1 142.97(12) . . ? C7 Mo1 S1 109.01(11) . . ? C1 Mo1 Mo2 118.68(13) . . ? C13 Mo1 Mo2 48.46(10) . . ? C14 Mo1 Mo2 70.50(9) . . ? C4 Mo1 Mo2 142.75(13) . . ? C5 Mo1 Mo2 156.45(11) . . ? C3 Mo1 Mo2 108.93(12) . . ? C6 Mo1 Mo2 121.49(11) . . ? C7 Mo1 Mo2 99.81(11) . . ? S1 Mo1 Mo2 54.79(3) . . ? C2 Mo2 C13 125.33(15) . . ? C2 Mo2 O3 85.02(14) . . ? C13 Mo2 O3 75.99(12) . . ? C2 Mo2 C11 129.89(17) . . ? C13 Mo2 C11 100.31(16) . . ? O3 Mo2 C11 129.65(15) . . ? C2 Mo2 C12 94.36(18) . . ? C13 Mo2 C12 135.25(17) . . ? O3 Mo2 C12 133.25(15) . . ? C11 Mo2 C12 36.02(18) . . ? C2 Mo2 C10 141.92(18) . . ? C13 Mo2 C10 90.73(17) . . ? O3 Mo2 C10 93.62(15) . . ? C11 Mo2 C10 36.07(17) . . ? C12 Mo2 C10 59.64(17) . . ? C2 Mo2 C8 84.03(18) . . ? C13 Mo2 C8 148.52(18) . . ? O3 Mo2 C8 98.17(15) . . ? C11 Mo2 C8 59.31(18) . . ? C12 Mo2 C8 35.80(19) . . ? C10 Mo2 C8 58.42(19) . . ? C2 Mo2 C9 108.97(19) . . ? C13 Mo2 C9 115.80(18) . . ? O3 Mo2 C9 77.51(14) . . ? C11 Mo2 C9 58.75(17) . . ? C12 Mo2 C9 58.50(17) . . ? C10 Mo2 C9 34.88(19) . . ? C8 Mo2 C9 34.24(19) . . ? C2 Mo2 S1 77.37(12) . . ? C13 Mo2 S1 81.48(11) . . ? O3 Mo2 S1 135.38(8) . . ? C11 Mo2 S1 91.78(13) . . ? C12 Mo2 S1 89.17(13) . . ? C10 Mo2 S1 124.94(13) . . ? C8 Mo2 S1 119.90(14) . . ? C9 Mo2 S1 147.01(12) . . ? C2 Mo2 Mo1 79.17(12) . . ? C13 Mo2 Mo1 48.27(11) . . ? O3 Mo2 Mo1 83.00(7) . . ? C11 Mo2 Mo1 131.88(12) . . ? C12 Mo2 Mo1 142.88(13) . . ? C10 Mo2 Mo1 138.56(13) . . ? C8 Mo2 Mo1 163.01(14) . . ? C9 Mo2 Mo1 157.95(13) . . ? S1 Mo2 Mo1 53.72(2) . . ? C19 S1 Mo1 114.64(14) . . ? C19 S1 Mo2 119.03(15) . . ? Mo1 S1 Mo2 71.49(3) . . ? C15 O3 Mo2 112.5(2) . . ? C15 O4 C16 117.5(3) . . ? C17 O5 C18 116.1(3) . . ? O1 C1 Mo1 177.7(4) . . ? O2 C2 Mo2 172.5(4) . . ? C7 C3 C4 108.1(4) . . ? C7 C3 Mo1 74.6(2) . . ? C4 C3 Mo1 70.7(2) . . ? C3 C4 C5 107.5(4) . . ? C3 C4 Mo1 73.4(2) . . ? C5 C4 Mo1 72.6(2) . . ? C6 C5 C4 107.5(4) . . ? C6 C5 Mo1 73.8(2) . . ? C4 C5 Mo1 71.3(2) . . ? C7 C6 C5 108.7(4) . . ? C7 C6 Mo1 73.9(2) . . ? C5 C6 Mo1 70.9(2) . . ? C6 C7 C3 108.1(4) . . ? C6 C7 Mo1 71.5(2) . . ? C3 C7 Mo1 70.6(2) . . ? C9 C8 C12 107.7(5) . . ? C9 C8 Mo2 73.5(3) . . ? C12 C8 Mo2 69.4(2) . . ? C8 C9 C10 109.7(5) . . ? C8 C9 Mo2 72.2(3) . . ? C10 C9 Mo2 71.5(3) . . ? C9 C10 C11 106.6(5) . . ? C9 C10 Mo2 73.6(3) . . ? C11 C10 Mo2 69.3(3) . . ? C12 C11 C10 108.3(4) . . ? C12 C11 Mo2 72.5(3) . . ? C10 C11 Mo2 74.7(2) . . ? C11 C12 C8 107.7(4) . . ? C11 C12 Mo2 71.5(2) . . ? C8 C12 Mo2 74.8(3) . . ? C14 C13 C17 119.4(3) . . ? C14 C13 Mo1 73.3(2) . . ? C17 C13 Mo1 127.0(3) . . ? C14 C13 Mo2 109.6(2) . . ? C17 C13 Mo2 127.4(3) . . ? Mo1 C13 Mo2 83.27(14) . . ? C15 C14 C13 112.6(3) . . ? C15 C14 Mo1 109.9(3) . . ? C13 C14 Mo1 67.7(2) . . ? O3 C15 O4 121.4(4) . . ? O3 C15 C14 122.0(3) . . ? O4 C15 C14 116.6(3) . . ? O6 C17 O5 121.8(4) . . ? O6 C17 C13 127.0(4) . . ? O5 C17 C13 111.2(3) . . ? C21 C19 C20 109.2(4) . . ? C21 C19 S1 109.8(3) . . ? C20 C19 S1 108.5(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Mo1 Mo2 C2 155.67(19) . . . . ? C13 Mo1 Mo2 C2 -163.68(17) . . . . ? C14 Mo1 Mo2 C2 -125.78(16) . . . . ? C4 Mo1 Mo2 C2 25.8(2) . . . . ? C5 Mo1 Mo2 C2 -45.4(3) . . . . ? C3 Mo1 Mo2 C2 10.58(17) . . . . ? C6 Mo1 Mo2 C2 -53.33(18) . . . . ? C7 Mo1 Mo2 C2 -24.21(17) . . . . ? S1 Mo1 Mo2 C2 82.20(12) . . . . ? C1 Mo1 Mo2 C13 -40.7(2) . . . . ? C14 Mo1 Mo2 C13 37.90(16) . . . . ? C4 Mo1 Mo2 C13 -170.5(2) . . . . ? C5 Mo1 Mo2 C13 118.3(3) . . . . ? C3 Mo1 Mo2 C13 174.27(17) . . . . ? C6 Mo1 Mo2 C13 110.36(19) . . . . ? C7 Mo1 Mo2 C13 139.48(18) . . . . ? S1 Mo1 Mo2 C13 -114.11(13) . . . . ? C1 Mo1 Mo2 O3 -118.09(17) . . . . ? C13 Mo1 Mo2 O3 -77.44(15) . . . . ? C14 Mo1 Mo2 O3 -39.54(13) . . . . ? C4 Mo1 Mo2 O3 112.1(2) . . . . ? C5 Mo1 Mo2 O3 40.9(3) . . . . ? C3 Mo1 Mo2 O3 96.83(14) . . . . ? C6 Mo1 Mo2 O3 32.92(16) . . . . ? C7 Mo1 Mo2 O3 62.04(14) . . . . ? S1 Mo1 Mo2 O3 168.45(8) . . . . ? C1 Mo1 Mo2 C11 20.8(2) . . . . ? C13 Mo1 Mo2 C11 61.5(2) . . . . ? C14 Mo1 Mo2 C11 99.4(2) . . . . ? C4 Mo1 Mo2 C11 -109.1(3) . . . . ? C5 Mo1 Mo2 C11 179.8(3) . . . . ? C3 Mo1 Mo2 C11 -124.3(2) . . . . ? C6 Mo1 Mo2 C11 171.8(2) . . . . ? C7 Mo1 Mo2 C11 -159.1(2) . . . . ? S1 Mo1 Mo2 C11 -52.66(18) . . . . ? C1 Mo1 Mo2 C12 72.8(3) . . . . ? C13 Mo1 Mo2 C12 113.5(3) . . . . ? C14 Mo1 Mo2 C12 151.4(3) . . . . ? C4 Mo1 Mo2 C12 -57.0(3) . . . . ? C5 Mo1 Mo2 C12 -128.2(4) . . . . ? C3 Mo1 Mo2 C12 -72.3(3) . . . . ? C6 Mo1 Mo2 C12 -136.2(3) . . . . ? C7 Mo1 Mo2 C12 -107.1(3) . . . . ? S1 Mo1 Mo2 C12 -0.6(2) . . . . ? C1 Mo1 Mo2 C10 -30.5(2) . . . . ? C13 Mo1 Mo2 C10 10.1(2) . . . . ? C14 Mo1 Mo2 C10 48.0(2) . . . . ? C4 Mo1 Mo2 C10 -160.4(3) . . . . ? C5 Mo1 Mo2 C10 128.4(4) . . . . ? C3 Mo1 Mo2 C10 -175.6(2) . . . . ? C6 Mo1 Mo2 C10 120.5(2) . . . . ? C7 Mo1 Mo2 C10 149.6(2) . . . . ? S1 Mo1 Mo2 C10 -104.01(19) . . . . ? C1 Mo1 Mo2 C8 146.9(5) . . . . ? C13 Mo1 Mo2 C8 -172.5(5) . . . . ? C14 Mo1 Mo2 C8 -134.6(5) . . . . ? C4 Mo1 Mo2 C8 17.0(5) . . . . ? C5 Mo1 Mo2 C8 -54.2(6) . . . . ? C3 Mo1 Mo2 C8 1.8(5) . . . . ? C6 Mo1 Mo2 C8 -62.1(5) . . . . ? C7 Mo1 Mo2 C8 -33.0(5) . . . . ? S1 Mo1 Mo2 C8 73.4(5) . . . . ? C1 Mo1 Mo2 C9 -90.2(4) . . . . ? C13 Mo1 Mo2 C9 -49.5(4) . . . . ? C14 Mo1 Mo2 C9 -11.6(4) . . . . ? C4 Mo1 Mo2 C9 140.0(4) . . . . ? C5 Mo1 Mo2 C9 68.8(5) . . . . ? C3 Mo1 Mo2 C9 124.7(4) . . . . ? C6 Mo1 Mo2 C9 60.8(4) . . . . ? C7 Mo1 Mo2 C9 89.9(4) . . . . ? S1 Mo1 Mo2 C9 -163.6(4) . . . . ? C1 Mo1 Mo2 S1 73.46(15) . . . . ? C13 Mo1 Mo2 S1 114.11(13) . . . . ? C14 Mo1 Mo2 S1 152.01(11) . . . . ? C4 Mo1 Mo2 S1 -56.39(19) . . . . ? C5 Mo1 Mo2 S1 -127.6(3) . . . . ? C3 Mo1 Mo2 S1 -71.62(12) . . . . ? C6 Mo1 Mo2 S1 -135.53(14) . . . . ? C7 Mo1 Mo2 S1 -106.41(12) . . . . ? C1 Mo1 S1 C19 -8.3(2) . . . . ? C13 Mo1 S1 C19 70.60(19) . . . . ? C14 Mo1 S1 C19 83.7(2) . . . . ? C4 Mo1 S1 C19 -96.7(2) . . . . ? C5 Mo1 S1 C19 -93.3(2) . . . . ? C3 Mo1 S1 C19 -129.9(2) . . . . ? C6 Mo1 S1 C19 -148.6(2) . . . . ? C7 Mo1 S1 C19 -157.1(2) . . . . ? Mo2 Mo1 S1 C19 114.17(16) . . . . ? C1 Mo1 S1 Mo2 -122.52(13) . . . . ? C13 Mo1 S1 Mo2 -43.57(10) . . . . ? C14 Mo1 S1 Mo2 -30.44(12) . . . . ? C4 Mo1 S1 Mo2 149.14(12) . . . . ? C5 Mo1 S1 Mo2 152.51(17) . . . . ? C3 Mo1 S1 Mo2 115.96(12) . . . . ? C6 Mo1 S1 Mo2 97.24(19) . . . . ? C7 Mo1 S1 Mo2 88.71(12) . . . . ? C2 Mo2 S1 C19 165.78(19) . . . . ? C13 Mo2 S1 C19 -64.96(18) . . . . ? O3 Mo2 S1 C19 -124.93(19) . . . . ? C11 Mo2 S1 C19 35.2(2) . . . . ? C12 Mo2 S1 C19 71.1(2) . . . . ? C10 Mo2 S1 C19 19.9(2) . . . . ? C8 Mo2 S1 C19 90.4(2) . . . . ? C9 Mo2 S1 C19 60.3(3) . . . . ? Mo1 Mo2 S1 C19 -108.49(16) . . . . ? C2 Mo2 S1 Mo1 -85.73(12) . . . . ? C13 Mo2 S1 Mo1 43.53(10) . . . . ? O3 Mo2 S1 Mo1 -16.44(12) . . . . ? C11 Mo2 S1 Mo1 143.69(13) . . . . ? C12 Mo2 S1 Mo1 179.61(14) . . . . ? C10 Mo2 S1 Mo1 128.43(15) . . . . ? C8 Mo2 S1 Mo1 -161.15(16) . . . . ? C9 Mo2 S1 Mo1 168.8(3) . . . . ? C2 Mo2 O3 C15 110.0(3) . . . . ? C13 Mo2 O3 C15 -18.4(3) . . . . ? C11 Mo2 O3 C15 -110.2(3) . . . . ? C12 Mo2 O3 C15 -158.7(3) . . . . ? C10 Mo2 O3 C15 -108.2(3) . . . . ? C8 Mo2 O3 C15 -166.8(3) . . . . ? C9 Mo2 O3 C15 -139.3(3) . . . . ? S1 Mo2 O3 C15 43.6(3) . . . . ? Mo1 Mo2 O3 C15 30.3(3) . . . . ? C13 Mo1 C1 O1 -175(10) . . . . ? C14 Mo1 C1 O1 147(10) . . . . ? C4 Mo1 C1 O1 7(10) . . . . ? C5 Mo1 C1 O1 43(10) . . . . ? C3 Mo1 C1 O1 -5(10) . . . . ? C6 Mo1 C1 O1 61(10) . . . . ? C7 Mo1 C1 O1 34(10) . . . . ? S1 Mo1 C1 O1 -94(10) . . . . ? Mo2 Mo1 C1 O1 -146(10) . . . . ? C13 Mo2 C2 O2 -175(3) . . . . ? O3 Mo2 C2 O2 116(3) . . . . ? C11 Mo2 C2 O2 -24(3) . . . . ? C12 Mo2 C2 O2 -17(3) . . . . ? C10 Mo2 C2 O2 26(3) . . . . ? C8 Mo2 C2 O2 17(3) . . . . ? C9 Mo2 C2 O2 41(3) . . . . ? S1 Mo2 C2 O2 -106(3) . . . . ? Mo1 Mo2 C2 O2 -161(3) . . . . ? C1 Mo1 C3 C7 136.4(3) . . . . ? C13 Mo1 C3 C7 -68.8(5) . . . . ? C14 Mo1 C3 C7 2.0(4) . . . . ? C4 Mo1 C3 C7 116.0(4) . . . . ? C5 Mo1 C3 C7 77.6(3) . . . . ? C6 Mo1 C3 C7 36.2(3) . . . . ? S1 Mo1 C3 C7 -130.7(3) . . . . ? Mo2 Mo1 C3 C7 -79.8(3) . . . . ? C1 Mo1 C3 C4 20.4(3) . . . . ? C13 Mo1 C3 C4 175.2(3) . . . . ? C14 Mo1 C3 C4 -114.0(3) . . . . ? C5 Mo1 C3 C4 -38.4(3) . . . . ? C6 Mo1 C3 C4 -79.8(3) . . . . ? C7 Mo1 C3 C4 -116.0(4) . . . . ? S1 Mo1 C3 C4 113.3(3) . . . . ? Mo2 Mo1 C3 C4 164.2(2) . . . . ? C7 C3 C4 C5 -0.7(5) . . . . ? Mo1 C3 C4 C5 65.1(3) . . . . ? C7 C3 C4 Mo1 -65.8(3) . . . . ? C1 Mo1 C4 C3 -162.7(3) . . . . ? C13 Mo1 C4 C3 -171.6(6) . . . . ? C14 Mo1 C4 C3 110.5(3) . . . . ? C5 Mo1 C4 C3 115.0(4) . . . . ? C6 Mo1 C4 C3 77.6(3) . . . . ? C7 Mo1 C4 C3 36.9(3) . . . . ? S1 Mo1 C4 C3 -68.9(3) . . . . ? Mo2 Mo1 C4 C3 -25.1(4) . . . . ? C1 Mo1 C4 C5 82.3(3) . . . . ? C13 Mo1 C4 C5 73.4(7) . . . . ? C14 Mo1 C4 C5 -4.5(4) . . . . ? C3 Mo1 C4 C5 -115.0(4) . . . . ? C6 Mo1 C4 C5 -37.4(3) . . . . ? C7 Mo1 C4 C5 -78.1(3) . . . . ? S1 Mo1 C4 C5 176.1(2) . . . . ? Mo2 Mo1 C4 C5 -140.1(2) . . . . ? C3 C4 C5 C6 -0.2(5) . . . . ? Mo1 C4 C5 C6 65.4(3) . . . . ? C3 C4 C5 Mo1 -65.6(3) . . . . ? C1 Mo1 C5 C6 149.7(3) . . . . ? C13 Mo1 C5 C6 83.5(3) . . . . ? C14 Mo1 C5 C6 61.6(3) . . . . ? C4 Mo1 C5 C6 -115.4(4) . . . . ? C3 Mo1 C5 C6 -77.4(3) . . . . ? C7 Mo1 C5 C6 -36.5(3) . . . . ? S1 Mo1 C5 C6 -121.1(3) . . . . ? Mo2 Mo1 C5 C6 -11.8(5) . . . . ? C1 Mo1 C5 C4 -94.8(3) . . . . ? C13 Mo1 C5 C4 -161.1(3) . . . . ? C14 Mo1 C5 C4 177.0(3) . . . . ? C3 Mo1 C5 C4 38.1(3) . . . . ? C6 Mo1 C5 C4 115.4(4) . . . . ? C7 Mo1 C5 C4 79.0(3) . . . . ? S1 Mo1 C5 C4 -5.6(3) . . . . ? Mo2 Mo1 C5 C4 103.6(3) . . . . ? C4 C5 C6 C7 1.0(5) . . . . ? Mo1 C5 C6 C7 64.7(3) . . . . ? C4 C5 C6 Mo1 -63.8(3) . . . . ? C1 Mo1 C6 C7 -150.1(3) . . . . ? C13 Mo1 C6 C7 116.1(3) . . . . ? C14 Mo1 C6 C7 121.9(3) . . . . ? C4 Mo1 C6 C7 -78.6(3) . . . . ? C5 Mo1 C6 C7 -116.9(4) . . . . ? C3 Mo1 C6 C7 -36.4(3) . . . . ? S1 Mo1 C6 C7 -14.3(4) . . . . ? Mo2 Mo1 C6 C7 57.6(3) . . . . ? C1 Mo1 C6 C5 -33.2(3) . . . . ? C13 Mo1 C6 C5 -127.0(3) . . . . ? C14 Mo1 C6 C5 -121.2(3) . . . . ? C4 Mo1 C6 C5 38.3(3) . . . . ? C3 Mo1 C6 C5 80.5(3) . . . . ? C7 Mo1 C6 C5 116.9(4) . . . . ? S1 Mo1 C6 C5 102.6(3) . . . . ? Mo2 Mo1 C6 C5 174.5(2) . . . . ? C5 C6 C7 C3 -1.4(5) . . . . ? Mo1 C6 C7 C3 61.4(3) . . . . ? C5 C6 C7 Mo1 -62.8(3) . . . . ? C4 C3 C7 C6 1.3(5) . . . . ? Mo1 C3 C7 C6 -62.0(3) . . . . ? C4 C3 C7 Mo1 63.2(3) . . . . ? C1 Mo1 C7 C6 47.1(4) . . . . ? C13 Mo1 C7 C6 -91.9(3) . . . . ? C14 Mo1 C7 C6 -60.9(3) . . . . ? C4 Mo1 C7 C6 79.8(3) . . . . ? C5 Mo1 C7 C6 37.2(3) . . . . ? C3 Mo1 C7 C6 117.8(4) . . . . ? S1 Mo1 C7 C6 170.9(2) . . . . ? Mo2 Mo1 C7 C6 -133.1(2) . . . . ? C1 Mo1 C7 C3 -70.7(4) . . . . ? C13 Mo1 C7 C3 150.3(3) . . . . ? C14 Mo1 C7 C3 -178.7(3) . . . . ? C4 Mo1 C7 C3 -38.0(3) . . . . ? C5 Mo1 C7 C3 -80.6(3) . . . . ? C6 Mo1 C7 C3 -117.8(4) . . . . ? S1 Mo1 C7 C3 53.2(3) . . . . ? Mo2 Mo1 C7 C3 109.1(3) . . . . ? C2 Mo2 C8 C9 137.3(3) . . . . ? C13 Mo2 C8 C9 -23.3(5) . . . . ? O3 Mo2 C8 C9 53.2(3) . . . . ? C11 Mo2 C8 C9 -78.5(3) . . . . ? C12 Mo2 C8 C9 -116.7(5) . . . . ? C10 Mo2 C8 C9 -36.1(3) . . . . ? S1 Mo2 C8 C9 -151.0(3) . . . . ? Mo1 Mo2 C8 C9 146.0(4) . . . . ? C2 Mo2 C8 C12 -106.0(3) . . . . ? C13 Mo2 C8 C12 93.5(4) . . . . ? O3 Mo2 C8 C12 169.9(3) . . . . ? C11 Mo2 C8 C12 38.3(3) . . . . ? C10 Mo2 C8 C12 80.7(3) . . . . ? C9 Mo2 C8 C12 116.7(5) . . . . ? S1 Mo2 C8 C12 -34.3(3) . . . . ? Mo1 Mo2 C8 C12 -97.3(5) . . . . ? C12 C8 C9 C10 0.7(5) . . . . ? Mo2 C8 C9 C10 62.1(3) . . . . ? C12 C8 C9 Mo2 -61.4(3) . . . . ? C2 Mo2 C9 C8 -45.5(3) . . . . ? C13 Mo2 C9 C8 166.8(3) . . . . ? O3 Mo2 C9 C8 -125.7(3) . . . . ? C11 Mo2 C9 C8 80.2(3) . . . . ? C12 Mo2 C9 C8 37.8(3) . . . . ? C10 Mo2 C9 C8 118.7(4) . . . . ? S1 Mo2 C9 C8 50.5(4) . . . . ? Mo1 Mo2 C9 C8 -154.2(3) . . . . ? C2 Mo2 C9 C10 -164.3(3) . . . . ? C13 Mo2 C9 C10 48.0(3) . . . . ? O3 Mo2 C9 C10 115.5(3) . . . . ? C11 Mo2 C9 C10 -38.5(3) . . . . ? C12 Mo2 C9 C10 -80.9(3) . . . . ? C8 Mo2 C9 C10 -118.7(4) . . . . ? S1 Mo2 C9 C10 -68.2(4) . . . . ? Mo1 Mo2 C9 C10 87.1(4) . . . . ? C8 C9 C10 C11 -0.7(5) . . . . ? Mo2 C9 C10 C11 61.8(3) . . . . ? C8 C9 C10 Mo2 -62.5(3) . . . . ? C2 Mo2 C10 C9 24.6(4) . . . . ? C13 Mo2 C10 C9 -138.0(3) . . . . ? O3 Mo2 C10 C9 -62.0(3) . . . . ? C11 Mo2 C10 C9 115.4(4) . . . . ? C12 Mo2 C10 C9 77.4(3) . . . . ? C8 Mo2 C10 C9 35.4(3) . . . . ? S1 Mo2 C10 C9 141.9(3) . . . . ? Mo1 Mo2 C10 C9 -145.5(2) . . . . ? C2 Mo2 C10 C11 -90.8(4) . . . . ? C13 Mo2 C10 C11 106.6(3) . . . . ? O3 Mo2 C10 C11 -177.4(3) . . . . ? C12 Mo2 C10 C11 -38.0(3) . . . . ? C8 Mo2 C10 C11 -80.0(3) . . . . ? C9 Mo2 C10 C11 -115.4(4) . . . . ? S1 Mo2 C10 C11 26.5(3) . . . . ? Mo1 Mo2 C10 C11 99.1(3) . . . . ? C9 C10 C11 C12 0.4(5) . . . . ? Mo2 C10 C11 C12 65.2(3) . . . . ? C9 C10 C11 Mo2 -64.7(3) . . . . ? C2 Mo2 C11 C12 11.1(4) . . . . ? C13 Mo2 C11 C12 167.8(3) . . . . ? O3 Mo2 C11 C12 -111.9(3) . . . . ? C10 Mo2 C11 C12 -115.4(4) . . . . ? C8 Mo2 C11 C12 -38.0(3) . . . . ? C9 Mo2 C11 C12 -78.2(3) . . . . ? S1 Mo2 C11 C12 86.1(3) . . . . ? Mo1 Mo2 C11 C12 126.0(3) . . . . ? C2 Mo2 C11 C10 126.5(3) . . . . ? C13 Mo2 C11 C10 -76.8(3) . . . . ? O3 Mo2 C11 C10 3.4(4) . . . . ? C12 Mo2 C11 C10 115.4(4) . . . . ? C8 Mo2 C11 C10 77.3(3) . . . . ? C9 Mo2 C11 C10 37.2(3) . . . . ? S1 Mo2 C11 C10 -158.5(3) . . . . ? Mo1 Mo2 C11 C10 -118.6(3) . . . . ? C10 C11 C12 C8 0.0(5) . . . . ? Mo2 C11 C12 C8 66.6(3) . . . . ? C10 C11 C12 Mo2 -66.6(3) . . . . ? C9 C8 C12 C11 -0.4(5) . . . . ? Mo2 C8 C12 C11 -64.4(3) . . . . ? C9 C8 C12 Mo2 64.0(3) . . . . ? C2 Mo2 C12 C11 -171.4(3) . . . . ? C13 Mo2 C12 C11 -17.2(4) . . . . ? O3 Mo2 C12 C11 101.3(3) . . . . ? C10 Mo2 C12 C11 38.1(3) . . . . ? C8 Mo2 C12 C11 115.1(4) . . . . ? C9 Mo2 C12 C11 78.9(3) . . . . ? S1 Mo2 C12 C11 -94.2(3) . . . . ? Mo1 Mo2 C12 C11 -93.7(3) . . . . ? C2 Mo2 C12 C8 73.5(3) . . . . ? C13 Mo2 C12 C8 -132.2(3) . . . . ? O3 Mo2 C12 C8 -13.8(4) . . . . ? C11 Mo2 C12 C8 -115.1(4) . . . . ? C10 Mo2 C12 C8 -77.0(3) . . . . ? C9 Mo2 C12 C8 -36.1(3) . . . . ? S1 Mo2 C12 C8 150.8(3) . . . . ? Mo1 Mo2 C12 C8 151.3(3) . . . . ? C1 Mo1 C13 C14 -102.7(2) . . . . ? C4 Mo1 C13 C14 -93.7(7) . . . . ? C5 Mo1 C13 C14 -35.1(3) . . . . ? C3 Mo1 C13 C14 98.9(4) . . . . ? C6 Mo1 C13 C14 9.1(3) . . . . ? C7 Mo1 C13 C14 52.8(3) . . . . ? S1 Mo1 C13 C14 161.6(2) . . . . ? Mo2 Mo1 C13 C14 112.8(2) . . . . ? C1 Mo1 C13 C17 11.8(3) . . . . ? C14 Mo1 C13 C17 114.6(4) . . . . ? C4 Mo1 C13 C17 20.8(9) . . . . ? C5 Mo1 C13 C17 79.5(4) . . . . ? C3 Mo1 C13 C17 -146.6(4) . . . . ? C6 Mo1 C13 C17 123.7(3) . . . . ? C7 Mo1 C13 C17 167.3(3) . . . . ? S1 Mo1 C13 C17 -83.8(3) . . . . ? Mo2 Mo1 C13 C17 -132.6(4) . . . . ? C1 Mo1 C13 Mo2 144.48(17) . . . . ? C14 Mo1 C13 Mo2 -112.8(2) . . . . ? C4 Mo1 C13 Mo2 153.5(6) . . . . ? C5 Mo1 C13 Mo2 -147.89(18) . . . . ? C3 Mo1 C13 Mo2 -13.9(4) . . . . ? C6 Mo1 C13 Mo2 -103.66(17) . . . . ? C7 Mo1 C13 Mo2 -60.0(2) . . . . ? S1 Mo1 C13 Mo2 48.80(8) . . . . ? C2 Mo2 C13 C14 -49.9(3) . . . . ? O3 Mo2 C13 C14 23.5(3) . . . . ? C11 Mo2 C13 C14 152.0(3) . . . . ? C12 Mo2 C13 C14 162.2(3) . . . . ? C10 Mo2 C13 C14 117.0(3) . . . . ? C8 Mo2 C13 C14 106.2(4) . . . . ? C9 Mo2 C13 C14 91.9(3) . . . . ? S1 Mo2 C13 C14 -117.7(3) . . . . ? Mo1 Mo2 C13 C14 -69.6(3) . . . . ? C2 Mo2 C13 C17 152.1(3) . . . . ? O3 Mo2 C13 C17 -134.6(4) . . . . ? C11 Mo2 C13 C17 -6.0(4) . . . . ? C12 Mo2 C13 C17 4.1(5) . . . . ? C10 Mo2 C13 C17 -41.0(4) . . . . ? C8 Mo2 C13 C17 -51.9(5) . . . . ? C9 Mo2 C13 C17 -66.2(4) . . . . ? S1 Mo2 C13 C17 84.2(3) . . . . ? Mo1 Mo2 C13 C17 132.3(4) . . . . ? C2 Mo2 C13 Mo1 19.8(2) . . . . ? O3 Mo2 C13 Mo1 93.12(12) . . . . ? C11 Mo2 C13 Mo1 -138.34(15) . . . . ? C12 Mo2 C13 Mo1 -128.2(2) . . . . ? C10 Mo2 C13 Mo1 -173.33(15) . . . . ? C8 Mo2 C13 Mo1 175.8(3) . . . . ? C9 Mo2 C13 Mo1 161.51(14) . . . . ? S1 Mo2 C13 Mo1 -48.07(8) . . . . ? C17 C13 C14 C15 133.3(4) . . . . ? Mo1 C13 C14 C15 -103.2(3) . . . . ? Mo2 C13 C14 C15 -26.8(4) . . . . ? C17 C13 C14 Mo1 -123.6(4) . . . . ? Mo2 C13 C14 Mo1 76.34(19) . . . . ? C1 Mo1 C14 C15 -179.3(3) . . . . ? C13 Mo1 C14 C15 107.0(3) . . . . ? C4 Mo1 C14 C15 -93.3(3) . . . . ? C5 Mo1 C14 C15 -96.1(3) . . . . ? C3 Mo1 C14 C15 -36.8(4) . . . . ? C6 Mo1 C14 C15 -65.5(3) . . . . ? C7 Mo1 C14 C15 -35.6(3) . . . . ? S1 Mo1 C14 C15 86.0(3) . . . . ? Mo2 Mo1 C14 C15 60.0(2) . . . . ? C1 Mo1 C14 C13 73.6(2) . . . . ? C4 Mo1 C14 C13 159.6(3) . . . . ? C5 Mo1 C14 C13 156.9(2) . . . . ? C3 Mo1 C14 C13 -143.8(3) . . . . ? C6 Mo1 C14 C13 -172.5(2) . . . . ? C7 Mo1 C14 C13 -142.7(2) . . . . ? S1 Mo1 C14 C13 -21.0(2) . . . . ? Mo2 Mo1 C14 C13 -47.06(19) . . . . ? Mo2 O3 C15 O4 -171.5(3) . . . . ? Mo2 O3 C15 C14 9.1(5) . . . . ? C16 O4 C15 O3 -7.7(6) . . . . ? C16 O4 C15 C14 171.8(4) . . . . ? C13 C14 C15 O3 12.3(5) . . . . ? Mo1 C14 C15 O3 -61.1(4) . . . . ? C13 C14 C15 O4 -167.2(3) . . . . ? Mo1 C14 C15 O4 119.4(3) . . . . ? C18 O5 C17 O6 -5.7(6) . . . . ? C18 O5 C17 C13 175.0(4) . . . . ? C14 C13 C17 O6 -175.0(4) . . . . ? Mo1 C13 C17 O6 94.2(5) . . . . ? Mo2 C13 C17 O6 -18.8(6) . . . . ? C14 C13 C17 O5 4.2(5) . . . . ? Mo1 C13 C17 O5 -86.5(4) . . . . ? Mo2 C13 C17 O5 160.4(3) . . . . ? Mo1 S1 C19 C21 72.6(4) . . . . ? Mo2 S1 C19 C21 154.2(3) . . . . ? Mo1 S1 C19 C20 -168.2(3) . . . . ? Mo2 S1 C19 C20 -86.5(4) . . . . ? _diffrn_measured_fraction_theta_max 0.941 _diffrn_reflns_theta_full 28.32 _diffrn_measured_fraction_theta_full 0.941 _refine_diff_density_max 1.071 _refine_diff_density_min -3.320 _refine_diff_density_rms 0.238