data_r323bs _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28.50 H29 B Cl Mo N6 O4' _chemical_formula_weight 661.78 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mo' 'Mo' -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'C' 'C' 0.0033 0.0016 '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' 'N' 'N' 0.0061 0.0033 '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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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 11.9184(9) _cell_length_b 19.4040(14) _cell_length_c 12.6340(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.165(1) _cell_angle_gamma 90.00 _cell_volume 2820.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7500 _cell_measurement_theta_min 2.682 _cell_measurement_theta_max 32.940 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.559 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1352 _exptl_absorpt_coefficient_mu 0.607 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.913982 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details ? _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_% 'none' _diffrn_reflns_number 49705 _diffrn_reflns_av_R_equivalents 0.0467 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 33.05 _reflns_number_total 10289 _reflns_number_gt 8788 _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^)+(0.0700P)^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 10289 _refine_ls_number_parameters 387 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.1100 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.023 _refine_ls_shift/su_mean 0.004 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 0.152483(11) 0.454780(7) 0.739915(11) 0.01106(5) Uani 1 1 d . . . B1 B -0.01461(17) 0.31371(10) 0.66462(16) 0.0161(3) Uani 1 1 d . . . C1 C -0.13233(15) 0.47966(10) 0.71181(14) 0.0169(3) Uani 1 1 d . . . H1 H -0.1254 0.5263 0.7294 0.020 Uiso 1 1 calc R . . C2 C -0.23668(15) 0.44305(10) 0.68639(15) 0.0194(3) Uani 1 1 d . . . H2 H -0.3105 0.4595 0.6843 0.023 Uiso 1 1 calc R . . C3 C -0.20577(15) 0.37687(10) 0.66507(14) 0.0185(3) Uani 1 1 d . . . H3 H -0.2564 0.3399 0.6447 0.022 Uiso 1 1 calc R . . C4 C 0.16490(15) 0.39048(10) 0.50527(14) 0.0176(3) Uani 1 1 d . . . H4 H 0.2183 0.4231 0.4950 0.021 Uiso 1 1 calc R . . C5 C 0.11751(17) 0.33867(10) 0.43096(15) 0.0211(4) Uani 1 1 d . . . H5 H 0.1322 0.3299 0.3635 0.025 Uiso 1 1 calc R . . C6 C 0.04368(16) 0.30308(10) 0.47952(14) 0.0187(3) Uani 1 1 d . . . H6 H -0.0014 0.2651 0.4500 0.022 Uiso 1 1 calc R . . C7 C 0.24361(15) 0.31705(9) 0.89256(14) 0.0164(3) Uani 1 1 d . . . H7 H 0.3105 0.3381 0.9350 0.020 Uiso 1 1 calc R . . C8 C 0.21501(17) 0.24808(10) 0.90145(15) 0.0203(3) Uani 1 1 d . . . H8 H 0.2565 0.2152 0.9496 0.024 Uiso 1 1 calc R . . C9 C 0.11117(17) 0.23966(9) 0.82267(15) 0.0195(3) Uani 1 1 d . . . H9 H 0.0696 0.1987 0.8072 0.023 Uiso 1 1 calc R . . C10 C 0.11303(14) 0.56858(9) 0.77773(13) 0.0135(3) Uani 1 1 d . . . H10 H 0.0356 0.5853 0.7391 0.016 Uiso 1 1 calc R . . C11 C 0.11630(14) 0.52364(8) 0.86816(13) 0.0118(3) Uani 1 1 d . . . H11 H 0.0479 0.5168 0.8963 0.014 Uiso 1 1 calc R . . C12 C 0.22773(14) 0.50282(8) 0.92856(13) 0.0121(3) Uani 1 1 d . . . C13 C 0.32596(14) 0.55588(8) 0.93740(14) 0.0136(3) Uani 1 1 d . . . H13 H 0.4006 0.5318 0.9612 0.016 Uiso 1 1 calc R . . C14 C 0.32087(15) 0.61089(9) 1.02368(14) 0.0164(3) Uani 1 1 d . . . H14A H 0.3193 0.5886 1.0920 0.020 Uiso 1 1 calc R . . H14B H 0.3898 0.6396 1.0372 0.020 Uiso 1 1 calc R . . C15 C 0.21385(15) 0.65505(9) 0.98421(14) 0.0164(3) Uani 1 1 d . . . C16 C 0.19722(14) 0.68095(9) 0.86844(14) 0.0149(3) Uani 1 1 d . . . H16 H 0.2573 0.7154 0.8683 0.018 Uiso 1 1 calc R . . C17 C 0.21017(14) 0.62123(9) 0.79208(14) 0.0148(3) Uani 1 1 d . . . H17 H 0.2085 0.6404 0.7199 0.018 Uiso 1 1 calc R . . C18 C 0.24155(15) 0.45459(8) 1.02215(14) 0.0132(3) Uani 1 1 d . . . C19 C 0.14787(15) 0.41694(9) 1.03995(14) 0.0150(3) Uani 1 1 d . . . H19 H 0.0742 0.4232 0.9929 0.018 Uiso 1 1 calc R . . C20 C 0.16227(16) 0.37052(9) 1.12611(15) 0.0183(3) Uani 1 1 d . . . H20 H 0.0985 0.3463 1.1361 0.022 Uiso 1 1 calc R . . C21 C 0.27112(17) 0.36009(10) 1.19727(15) 0.0217(4) Uani 1 1 d . . . H21 H 0.2811 0.3285 1.2544 0.026 Uiso 1 1 calc R . . C22 C 0.36541(17) 0.39754(10) 1.18200(16) 0.0228(4) Uani 1 1 d . . . H22 H 0.4387 0.3912 1.2297 0.027 Uiso 1 1 calc R . . C23 C 0.35072(16) 0.44417(9) 1.09616(15) 0.0175(3) Uani 1 1 d . . . H23 H 0.4145 0.4690 1.0875 0.021 Uiso 1 1 calc R . . C24 C 0.32105(17) 0.45494(9) 0.76733(15) 0.0173(3) Uani 1 1 d . . . C25 C 0.16109(16) 0.52320(10) 0.62971(14) 0.0176(3) Uani 1 1 d . . . C26 C 0.14003(17) 0.66826(10) 1.04396(16) 0.0222(4) Uani 1 1 d . . . H26A H 0.0741 0.6947 1.0149 0.027 Uiso 1 1 calc R . . H26B H 0.1542 0.6511 1.1150 0.027 Uiso 1 1 calc R . . C27 C 0.08730(16) 0.78467(9) 0.83057(18) 0.0220(4) Uani 1 1 d . . . H27A H 0.1315 0.8042 0.7834 0.026 Uiso 1 1 calc R . . H27B H 0.1225 0.7993 0.9053 0.026 Uiso 1 1 calc R . . C28 C -0.03683(18) 0.80835(10) 0.79464(19) 0.0280(4) Uani 1 1 d . . . H28A H -0.0735 0.7902 0.7233 0.042 Uiso 1 1 d R . . H28B H -0.0388 0.8578 0.7920 0.042 Uiso 1 1 d R . . H28C H -0.0774 0.7924 0.8463 0.042 Uiso 1 1 d R . . H1B H -0.0676(19) 0.2689(12) 0.6405(18) 0.021(6) Uiso 1 1 d . . . N1 N -0.04347(12) 0.43847(8) 0.70751(12) 0.0145(3) Uani 1 1 d . . . N2 N -0.09027(12) 0.37506(8) 0.67877(12) 0.0150(3) Uani 1 1 d . . . N3 N 0.12293(13) 0.38691(8) 0.59354(12) 0.0150(3) Uani 1 1 d . . . N4 N 0.04821(13) 0.33270(8) 0.57659(12) 0.0155(3) Uani 1 1 d . . . N5 N 0.16208(13) 0.34911(7) 0.81484(11) 0.0143(3) Uani 1 1 d . . . N6 N 0.07982(13) 0.30019(8) 0.77181(12) 0.0158(3) Uani 1 1 d . . . O1 O 0.32153(10) 0.59003(6) 0.83628(10) 0.0153(2) Uani 1 1 d . . . O2 O 0.08671(11) 0.71137(6) 0.82359(10) 0.0169(2) Uani 1 1 d . . . O3 O 0.42152(13) 0.45333(7) 0.78470(14) 0.0250(3) Uani 1 1 d . . . O4 O 0.17123(15) 0.56134(7) 0.56198(12) 0.0265(3) Uani 1 1 d . . . C1S C 0.9497(4) 0.9756(3) 0.0573(4) 0.0322(9) Uiso 0.50 1 d P . 1 Cl1S Cl 1.02845(12) 0.90489(8) 0.02970(10) 0.0400(3) Uani 0.50 1 d P A 1 Cl2S Cl 1.03249(14) 0.95034(8) 0.01498(13) 0.0490(4) Uani 0.50 1 d P . 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 0.01080(7) 0.01212(7) 0.00994(7) -0.00022(4) 0.00216(5) 0.00006(4) B1 0.0160(8) 0.0167(8) 0.0144(8) -0.0007(7) 0.0018(7) -0.0029(7) C1 0.0152(7) 0.0193(8) 0.0152(7) 0.0000(6) 0.0022(6) 0.0024(6) C2 0.0114(7) 0.0276(9) 0.0177(8) 0.0001(7) 0.0014(6) 0.0019(6) C3 0.0140(7) 0.0249(9) 0.0157(7) -0.0003(6) 0.0026(6) -0.0029(6) C4 0.0183(8) 0.0209(8) 0.0146(7) 0.0003(6) 0.0059(6) 0.0034(6) C5 0.0258(9) 0.0234(9) 0.0148(8) -0.0021(7) 0.0062(7) 0.0064(7) C6 0.0196(8) 0.0194(8) 0.0145(7) -0.0054(6) -0.0001(6) 0.0028(6) C7 0.0181(8) 0.0152(7) 0.0142(7) -0.0014(6) 0.0011(6) 0.0020(6) C8 0.0264(9) 0.0164(8) 0.0166(8) 0.0022(6) 0.0026(7) 0.0030(7) C9 0.0249(9) 0.0143(8) 0.0184(8) 0.0011(6) 0.0039(7) -0.0025(7) C10 0.0139(7) 0.0138(7) 0.0122(7) -0.0008(6) 0.0021(5) -0.0005(6) C11 0.0110(6) 0.0129(7) 0.0115(7) -0.0020(5) 0.0030(5) -0.0003(5) C12 0.0121(7) 0.0131(7) 0.0110(6) -0.0004(5) 0.0027(5) -0.0004(5) C13 0.0106(7) 0.0144(7) 0.0149(7) 0.0002(6) 0.0016(6) -0.0005(5) C14 0.0153(7) 0.0153(7) 0.0163(7) -0.0012(6) -0.0001(6) -0.0013(6) C15 0.0180(8) 0.0130(7) 0.0164(7) -0.0023(6) 0.0014(6) -0.0025(6) C16 0.0137(7) 0.0129(7) 0.0175(7) 0.0006(6) 0.0031(6) -0.0005(6) C17 0.0152(7) 0.0139(7) 0.0156(7) 0.0011(6) 0.0046(6) -0.0017(6) C18 0.0137(7) 0.0138(7) 0.0123(7) -0.0013(5) 0.0036(6) 0.0011(5) C19 0.0151(7) 0.0153(7) 0.0153(7) 0.0005(6) 0.0053(6) 0.0002(6) C20 0.0210(8) 0.0176(8) 0.0186(8) 0.0014(6) 0.0095(7) 0.0009(6) C21 0.0275(9) 0.0196(8) 0.0184(8) 0.0069(7) 0.0066(7) 0.0052(7) C22 0.0204(8) 0.0236(9) 0.0207(8) 0.0047(7) -0.0010(7) 0.0045(7) C23 0.0150(7) 0.0177(8) 0.0184(8) 0.0013(6) 0.0017(6) 0.0009(6) C24 0.0181(8) 0.0167(8) 0.0175(8) -0.0030(6) 0.0052(6) -0.0004(6) C25 0.0208(8) 0.0180(8) 0.0139(7) -0.0016(6) 0.0045(6) 0.0015(6) C26 0.0244(9) 0.0239(9) 0.0175(8) -0.0016(7) 0.0041(7) 0.0026(7) C27 0.0206(8) 0.0122(7) 0.0336(10) 0.0012(7) 0.0079(7) 0.0008(6) C28 0.0233(9) 0.0174(9) 0.0415(12) 0.0040(8) 0.0052(9) 0.0045(7) N1 0.0129(6) 0.0159(6) 0.0133(6) -0.0015(5) 0.0011(5) -0.0009(5) N2 0.0136(6) 0.0174(7) 0.0133(6) -0.0017(5) 0.0022(5) -0.0030(5) N3 0.0157(6) 0.0166(7) 0.0126(6) -0.0009(5) 0.0035(5) 0.0006(5) N4 0.0165(6) 0.0145(6) 0.0141(6) -0.0032(5) 0.0012(5) 0.0001(5) N5 0.0154(6) 0.0142(6) 0.0126(6) -0.0016(5) 0.0023(5) 0.0000(5) N6 0.0172(7) 0.0143(6) 0.0151(6) -0.0005(5) 0.0029(5) -0.0025(5) O1 0.0132(5) 0.0165(6) 0.0167(6) 0.0022(4) 0.0048(4) -0.0007(4) O2 0.0161(6) 0.0121(5) 0.0209(6) 0.0005(4) 0.0019(5) 0.0010(4) O3 0.0149(6) 0.0259(7) 0.0339(8) -0.0089(6) 0.0059(6) -0.0002(5) O4 0.0433(9) 0.0211(6) 0.0181(7) 0.0027(5) 0.0133(6) 0.0002(6) Cl1S 0.0418(7) 0.0507(8) 0.0265(5) -0.0106(5) 0.0074(5) 0.0133(6) Cl2S 0.0452(8) 0.0461(8) 0.0440(8) -0.0013(6) -0.0094(6) -0.0052(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 C25 1.9459(19) . ? Mo1 C24 1.947(2) . ? Mo1 N3 2.2221(14) . ? Mo1 C11 2.2275(16) . ? Mo1 N5 2.2487(15) . ? Mo1 N1 2.2851(15) . ? Mo1 C10 2.3330(17) . ? Mo1 C12 2.4971(16) . ? B1 N2 1.532(3) . ? B1 N4 1.539(2) . ? B1 N6 1.540(2) . ? B1 H1B 1.07(2) . ? C1 N1 1.339(2) . ? C1 C2 1.395(3) . ? C1 H1 0.9300 . ? C2 C3 1.382(3) . ? C2 H2 0.9300 . ? C3 N2 1.342(2) . ? C3 H3 0.9300 . ? C4 N3 1.338(2) . ? C4 C5 1.391(3) . ? C4 H4 0.9300 . ? C5 C6 1.382(3) . ? C5 H5 0.9300 . ? C6 N4 1.342(2) . ? C6 H6 0.9300 . ? C7 N5 1.340(2) . ? C7 C8 1.393(2) . ? C7 H7 0.9300 . ? C8 C9 1.380(3) . ? C8 H8 0.9300 . ? C9 N6 1.344(2) . ? C9 H9 0.9300 . ? C10 C11 1.430(2) . ? C10 C17 1.519(2) . ? C10 H10 0.9800 . ? C11 C12 1.407(2) . ? C11 H11 0.9800 . ? C12 C18 1.483(2) . ? C12 C13 1.541(2) . ? C13 O1 1.428(2) . ? C13 C14 1.538(2) . ? C13 H13 0.9800 . ? C14 C15 1.509(2) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 C26 1.326(3) . ? C15 C16 1.510(2) . ? C16 O2 1.419(2) . ? C16 C17 1.541(2) . ? C16 H16 0.9800 . ? C17 O1 1.432(2) . ? C17 H17 0.9800 . ? C18 C19 1.401(2) . ? C18 C23 1.404(2) . ? C19 C20 1.389(2) . ? C19 H19 0.9300 . ? C20 C21 1.386(3) . ? C20 H20 0.9300 . ? C21 C22 1.393(3) . ? C21 H21 0.9300 . ? C22 C23 1.388(3) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 O3 1.160(2) . ? C25 O4 1.161(2) . ? C26 H26A 0.9300 . ? C26 H26B 0.9300 . ? C27 O2 1.425(2) . ? C27 C28 1.501(3) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? N1 N2 1.361(2) . ? N3 N4 1.359(2) . ? N5 N6 1.3707(19) . ? C1S Cl2S 1.333(5) . ? C1S Cl2S 1.744(5) 3_775 ? C1S Cl1S 1.749(5) . ? Cl1S Cl2S 0.9052(18) . ? Cl2S C1S 1.744(5) 3_775 ? Cl2S Cl2S 2.075(3) 3_775 ? 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 C25 Mo1 C24 83.17(8) . . ? C25 Mo1 N3 80.53(7) . . ? C24 Mo1 N3 94.62(6) . . ? C25 Mo1 C11 99.65(7) . . ? C24 Mo1 C11 104.87(7) . . ? N3 Mo1 C11 160.42(6) . . ? C25 Mo1 N5 156.48(6) . . ? C24 Mo1 N5 89.43(6) . . ? N3 Mo1 N5 77.84(5) . . ? C11 Mo1 N5 103.82(6) . . ? C25 Mo1 N1 102.07(7) . . ? C24 Mo1 N1 172.13(6) . . ? N3 Mo1 N1 80.61(5) . . ? C11 Mo1 N1 80.22(6) . . ? N5 Mo1 N1 83.46(5) . . ? C25 Mo1 C10 63.38(7) . . ? C24 Mo1 C10 102.47(6) . . ? N3 Mo1 C10 137.29(6) . . ? C11 Mo1 C10 36.45(6) . . ? N5 Mo1 C10 140.14(6) . . ? N1 Mo1 C10 85.21(6) . . ? C25 Mo1 C12 110.81(7) . . ? C24 Mo1 C12 74.54(6) . . ? N3 Mo1 C12 162.70(5) . . ? C11 Mo1 C12 34.04(5) . . ? N5 Mo1 C12 88.43(5) . . ? N1 Mo1 C12 108.52(5) . . ? C10 Mo1 C12 59.50(5) . . ? N2 B1 N4 108.11(14) . . ? N2 B1 N6 110.29(14) . . ? N4 B1 N6 107.13(14) . . ? N2 B1 H1B 110.1(12) . . ? N4 B1 H1B 110.5(12) . . ? N6 B1 H1B 110.7(12) . . ? N1 C1 C2 110.72(17) . . ? N1 C1 H1 124.6 . . ? C2 C1 H1 124.6 . . ? C3 C2 C1 104.54(16) . . ? C3 C2 H2 127.7 . . ? C1 C2 H2 127.7 . . ? N2 C3 C2 108.42(16) . . ? N2 C3 H3 125.8 . . ? C2 C3 H3 125.8 . . ? N3 C4 C5 110.54(17) . . ? N3 C4 H4 124.7 . . ? C5 C4 H4 124.7 . . ? C6 C5 C4 104.76(16) . . ? C6 C5 H5 127.6 . . ? C4 C5 H5 127.6 . . ? N4 C6 C5 108.27(16) . . ? N4 C6 H6 125.9 . . ? C5 C6 H6 125.9 . . ? N5 C7 C8 111.06(16) . . ? N5 C7 H7 124.5 . . ? C8 C7 H7 124.5 . . ? C9 C8 C7 104.34(16) . . ? C9 C8 H8 127.8 . . ? C7 C8 H8 127.8 . . ? N6 C9 C8 109.03(16) . . ? N6 C9 H9 125.5 . . ? C8 C9 H9 125.5 . . ? C11 C10 C17 117.02(14) . . ? C11 C10 Mo1 67.76(9) . . ? C17 C10 Mo1 118.22(11) . . ? C11 C10 H10 115.2 . . ? C17 C10 H10 115.2 . . ? Mo1 C10 H10 115.2 . . ? C12 C11 C10 115.68(14) . . ? C12 C11 Mo1 83.54(10) . . ? C10 C11 Mo1 75.80(9) . . ? C12 C11 H11 121.4 . . ? C10 C11 H11 121.4 . . ? Mo1 C11 H11 121.4 . . ? C11 C12 C18 120.40(14) . . ? C11 C12 C13 116.03(14) . . ? C18 C12 C13 116.11(14) . . ? C11 C12 Mo1 62.42(9) . . ? C18 C12 Mo1 117.57(11) . . ? C13 C12 Mo1 113.26(10) . . ? O1 C13 C14 108.23(13) . . ? O1 C13 C12 113.31(13) . . ? C14 C13 C12 110.18(14) . . ? O1 C13 H13 108.3 . . ? C14 C13 H13 108.3 . . ? C12 C13 H13 108.3 . . ? C15 C14 C13 110.27(14) . . ? C15 C14 H14A 109.6 . . ? C13 C14 H14A 109.6 . . ? C15 C14 H14B 109.6 . . ? C13 C14 H14B 109.6 . . ? H14A C14 H14B 108.1 . . ? C26 C15 C16 123.29(17) . . ? C26 C15 C14 123.44(17) . . ? C16 C15 C14 113.24(15) . . ? O2 C16 C15 113.47(14) . . ? O2 C16 C17 107.29(13) . . ? C15 C16 C17 110.29(14) . . ? O2 C16 H16 108.6 . . ? C15 C16 H16 108.6 . . ? C17 C16 H16 108.6 . . ? O1 C17 C10 111.22(13) . . ? O1 C17 C16 107.94(13) . . ? C10 C17 C16 112.48(14) . . ? O1 C17 H17 108.4 . . ? C10 C17 H17 108.4 . . ? C16 C17 H17 108.4 . . ? C19 C18 C23 117.17(16) . . ? C19 C18 C12 122.02(15) . . ? C23 C18 C12 120.81(15) . . ? C20 C19 C18 121.60(16) . . ? C20 C19 H19 119.2 . . ? C18 C19 H19 119.2 . . ? C19 C20 C21 120.39(17) . . ? C19 C20 H20 119.8 . . ? C21 C20 H20 119.8 . . ? C22 C21 C20 119.07(17) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? C21 C22 C23 120.45(17) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C22 C23 C18 121.31(17) . . ? C22 C23 H23 119.3 . . ? C18 C23 H23 119.3 . . ? O3 C24 Mo1 178.24(16) . . ? O4 C25 Mo1 175.68(16) . . ? C15 C26 H26A 120.0 . . ? C15 C26 H26B 120.0 . . ? H26A C26 H26B 120.0 . . ? O2 C27 C28 107.35(16) . . ? O2 C27 H27A 110.2 . . ? C28 C27 H27A 110.2 . . ? O2 C27 H27B 110.2 . . ? C28 C27 H27B 110.2 . . ? H27A C27 H27B 108.5 . . ? C27 C28 H28A 110.0 . . ? C27 C28 H28B 109.3 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.1 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C1 N1 N2 106.09(14) . . ? C1 N1 Mo1 133.80(12) . . ? N2 N1 Mo1 120.10(11) . . ? C3 N2 N1 110.22(15) . . ? C3 N2 B1 128.36(15) . . ? N1 N2 B1 121.41(14) . . ? C4 N3 N4 106.34(14) . . ? C4 N3 Mo1 130.58(12) . . ? N4 N3 Mo1 123.01(11) . . ? C6 N4 N3 110.09(15) . . ? C6 N4 B1 130.29(15) . . ? N3 N4 B1 119.61(14) . . ? C7 N5 N6 105.98(14) . . ? C7 N5 Mo1 132.76(12) . . ? N6 N5 Mo1 120.81(10) . . ? C9 N6 N5 109.58(14) . . ? C9 N6 B1 128.10(15) . . ? N5 N6 B1 120.87(14) . . ? C13 O1 C17 111.01(12) . . ? C16 O2 C27 113.67(14) . . ? Cl2S C1S Cl2S 83.6(3) . 3_775 ? Cl2S C1S Cl1S 30.54(13) . . ? Cl2S C1S Cl1S 113.4(3) 3_775 . ? Cl2S Cl1S C1S 48.4(2) . . ? Cl1S Cl2S C1S 101.0(3) . . ? Cl1S Cl2S C1S 158.4(3) . 3_775 ? C1S Cl2S C1S 96.4(3) . 3_775 ? Cl1S Cl2S Cl2S 154.8(2) . 3_775 ? C1S Cl2S Cl2S 56.7(2) . 3_775 ? C1S Cl2S Cl2S 39.67(17) 3_775 3_775 ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 33.05 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 1.296 _refine_diff_density_min -0.872 _refine_diff_density_rms 0.102