# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Jin Zhao' _publ_contact_author_email chmzhaoj@nus.edu.sg loop_ _publ_author_name 'Zhe Wang' 'Lu Jiang' 'Zhipan Liu' 'C. R. Raymond Gan' 'X. H. Zhang' 'Jin Zhao' 'T. S. Andy Hor' #===end data_b409a _database_code_depnum_ccdc_archive 'CCDC 882624' #TrackingRef '- Crystals_CIF_file.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H24 N4 O2 Pt2 S2' _chemical_formula_weight 1046.93 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' Pt Pt -1.7033 8.3905 '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 22.816(7) _cell_length_b 10.769(4) _cell_length_c 13.587(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.587(7) _cell_angle_gamma 90.00 _cell_volume 3301.0(18) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 2572 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 21.50 _exptl_crystal_description THIN_PLATE _exptl_crystal_colour ORANGE _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 2.107 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1984 _exptl_absorpt_coefficient_mu 8.638 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.1815 _exptl_absorpt_correction_T_max 0.3387 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 21755 _diffrn_reflns_av_R_equivalents 0.0770 _diffrn_reflns_av_sigmaI/netI 0.0905 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 27.50 _reflns_number_total 7541 _reflns_number_gt 5610 _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^)+(0.0303P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7541 _refine_ls_number_parameters 451 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0736 _refine_ls_R_factor_gt 0.0506 _refine_ls_wR_factor_ref 0.1056 _refine_ls_wR_factor_gt 0.0971 _refine_ls_goodness_of_fit_ref 0.994 _refine_ls_restrained_S_all 0.994 _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 Pt1 Pt 0.234604(14) -0.03725(3) 0.13026(2) 0.02978(10) Uani 1 1 d . . . Pt2 Pt 0.215416(14) 0.13742(3) 0.29183(2) 0.02916(10) Uani 1 1 d . . . S1 S 0.12424(10) 0.0494(2) 0.29774(16) 0.0420(6) Uani 1 1 d . . . S2 S 0.21790(11) 0.1210(2) 0.01619(16) 0.0416(6) Uani 1 1 d . . . O1 O 0.0492(3) -0.0609(6) 0.1589(4) 0.0432(16) Uani 1 1 d . . . O2 O 0.1486(2) 0.3164(6) 0.0136(4) 0.0361(14) Uani 1 1 d . . . N1 N 0.1407(3) -0.0629(7) 0.1234(5) 0.0338(17) Uani 1 1 d . . . N2 N 0.1759(3) 0.2457(6) 0.1687(5) 0.0299(15) Uani 1 1 d . . . N3 N 0.2568(3) -0.1868(7) 0.2245(5) 0.0331(16) Uani 1 1 d . . . N4 N 0.2964(3) 0.2240(6) 0.3014(4) 0.0312(16) Uani 1 1 d . . . C1 C 0.1070(4) -0.0285(8) 0.1870(6) 0.034(2) Uani 1 1 d . . . C2 C 0.0474(4) -0.1220(8) 0.0681(6) 0.035(2) Uani 1 1 d . . . C3 C -0.0016(4) -0.1720(9) 0.0099(7) 0.046(2) Uani 1 1 d . . . H3 H -0.0399 -0.1680 0.0274 0.056 Uiso 1 1 calc R . . C4 C 0.0101(4) -0.2278(9) -0.0751(7) 0.049(3) Uani 1 1 d . . . H4 H -0.0215 -0.2626 -0.1187 0.059 Uiso 1 1 calc R . . C5 C 0.0671(5) -0.2352(9) -0.0998(6) 0.046(2) Uani 1 1 d . . . H5 H 0.0728 -0.2741 -0.1596 0.056 Uiso 1 1 calc R . . C6 C 0.1161(4) -0.1860(9) -0.0377(6) 0.045(2) Uani 1 1 d . . . H6 H 0.1550 -0.1937 -0.0523 0.054 Uiso 1 1 calc R . . C7 C 0.1038(4) -0.1253(8) 0.0464(6) 0.0313(19) Uani 1 1 d . . . C8 C 0.1801(3) 0.2307(8) 0.0735(6) 0.033(2) Uani 1 1 d . . . C9 C 0.1229(4) 0.3924(8) 0.0791(6) 0.035(2) Uani 1 1 d . . . C10 C 0.0846(4) 0.4879(10) 0.0551(7) 0.051(3) Uani 1 1 d . . . H10 H 0.0747 0.5171 -0.0104 0.061 Uiso 1 1 calc R . . C11 C 0.0610(4) 0.5394(9) 0.1348(8) 0.053(3) Uani 1 1 d . . . H11 H 0.0341 0.6056 0.1233 0.064 Uiso 1 1 calc R . . C12 C 0.0769(4) 0.4942(9) 0.2314(7) 0.049(3) Uani 1 1 d . . . H12 H 0.0608 0.5323 0.2835 0.059 Uiso 1 1 calc R . . C13 C 0.1146(4) 0.3977(9) 0.2530(6) 0.045(2) Uani 1 1 d . . . H13 H 0.1243 0.3671 0.3182 0.054 Uiso 1 1 calc R . . C14 C 0.1378(3) 0.3474(8) 0.1755(6) 0.0314(19) Uani 1 1 d . . . C15 C 0.3233(3) -0.0198(8) 0.1483(6) 0.033(2) Uani 1 1 d . . . C27 C 0.3524(4) -0.1063(9) 0.2185(6) 0.037(2) Uani 1 1 d . . . C26 C 0.3158(4) -0.1942(9) 0.2575(6) 0.037(2) Uani 1 1 d . . . C25 C 0.2198(4) -0.2715(9) 0.2533(6) 0.044(2) Uani 1 1 d . . . H25 H 0.1790 -0.2673 0.2294 0.053 Uiso 1 1 calc R . . C24 C 0.2419(5) -0.3664(9) 0.3192(7) 0.050(3) Uani 1 1 d . . . H24 H 0.2160 -0.4266 0.3381 0.060 Uiso 1 1 calc R . . C23 C 0.3006(5) -0.3720(10) 0.3558(8) 0.062(3) Uani 1 1 d . . . H23 H 0.3148 -0.4337 0.4022 0.074 Uiso 1 1 calc R . . C22 C 0.3395(4) -0.2866(10) 0.3246(7) 0.048(2) Uani 1 1 d . . . C21 C 0.4036(5) -0.2858(11) 0.3547(8) 0.065(3) Uani 1 1 d . . . H21 H 0.4214 -0.3456 0.4001 0.078 Uiso 1 1 calc R . . C20 C 0.4373(5) -0.2004(12) 0.3181(8) 0.062(3) Uani 1 1 d . . . H20 H 0.4784 -0.2007 0.3398 0.074 Uiso 1 1 calc R . . C19 C 0.4134(4) -0.1095(10) 0.2478(8) 0.050(3) Uani 1 1 d . . . C18 C 0.4474(4) -0.0172(12) 0.2082(8) 0.062(3) Uani 1 1 d . . . H18 H 0.4887 -0.0138 0.2283 0.074 Uiso 1 1 calc R . . C17 C 0.4209(4) 0.0656(11) 0.1418(9) 0.063(3) Uani 1 1 d . . . H17 H 0.4442 0.1258 0.1158 0.076 Uiso 1 1 calc R . . C16 C 0.3592(4) 0.0649(9) 0.1103(7) 0.046(2) Uani 1 1 d . . . H16 H 0.3423 0.1231 0.0627 0.055 Uiso 1 1 calc R . . C28 C 0.2583(4) 0.0371(8) 0.4039(5) 0.0292(19) Uani 1 1 d . . . C40 C 0.3182(4) 0.0710(8) 0.4264(6) 0.0315(19) Uani 1 1 d . . . C39 C 0.3393(4) 0.1713(8) 0.3717(6) 0.036(2) Uani 1 1 d . . . C38 C 0.3132(4) 0.3165(9) 0.2482(6) 0.043(2) Uani 1 1 d . . . H38 H 0.2853 0.3525 0.1986 0.051 Uiso 1 1 calc R . . C37 C 0.3707(5) 0.3626(10) 0.2629(8) 0.059(3) Uani 1 1 d . . . H37 H 0.3805 0.4295 0.2241 0.070 Uiso 1 1 calc R . . C36 C 0.4129(4) 0.3119(10) 0.3327(8) 0.056(3) Uani 1 1 d . . . H36 H 0.4517 0.3437 0.3428 0.067 Uiso 1 1 calc R . . C35 C 0.3977(4) 0.2126(9) 0.3888(6) 0.043(2) Uani 1 1 d . . . C34 C 0.4382(4) 0.1471(12) 0.4629(8) 0.061(3) Uani 1 1 d . . . H34 H 0.4780 0.1727 0.4761 0.073 Uiso 1 1 calc R . . C33 C 0.4205(5) 0.0512(12) 0.5129(7) 0.060(3) Uani 1 1 d . . . H33 H 0.4486 0.0103 0.5594 0.072 Uiso 1 1 calc R . . C32 C 0.3605(4) 0.0073(10) 0.4991(6) 0.044(2) Uani 1 1 d . . . C31 C 0.3394(5) -0.0927(10) 0.5492(7) 0.054(3) Uani 1 1 d . . . H31 H 0.3654 -0.1371 0.5968 0.065 Uiso 1 1 calc R . . C30 C 0.2822(5) -0.1255(10) 0.5296(7) 0.060(3) Uani 1 1 d . . . H30 H 0.2688 -0.1928 0.5642 0.072 Uiso 1 1 calc R . . C29 C 0.2410(4) -0.0617(9) 0.4579(6) 0.044(2) Uani 1 1 d . . . H29 H 0.2012 -0.0873 0.4471 0.053 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 Pt1 0.02561(18) 0.0331(2) 0.03059(18) -0.00084(14) 0.00395(13) 0.00107(14) Pt2 0.03051(18) 0.0330(2) 0.02294(16) 0.00217(14) 0.00075(13) -0.00099(15) S1 0.0365(13) 0.0568(17) 0.0343(12) -0.0032(11) 0.0103(10) -0.0064(12) S2 0.0470(14) 0.0477(15) 0.0314(11) 0.0061(11) 0.0098(10) 0.0083(12) O1 0.032(3) 0.050(4) 0.050(4) 0.002(3) 0.011(3) -0.004(3) O2 0.042(3) 0.039(4) 0.028(3) 0.009(3) 0.009(3) 0.010(3) N1 0.024(4) 0.037(4) 0.040(4) 0.007(3) 0.004(3) 0.002(3) N2 0.024(4) 0.031(4) 0.032(4) 0.005(3) -0.004(3) -0.004(3) N3 0.038(4) 0.029(4) 0.033(4) -0.004(3) 0.007(3) 0.010(3) N4 0.040(4) 0.028(4) 0.025(3) 0.003(3) 0.005(3) 0.001(3) C1 0.028(5) 0.036(5) 0.038(5) 0.010(4) 0.004(4) -0.001(4) C2 0.032(5) 0.033(5) 0.039(5) 0.001(4) -0.002(4) 0.000(4) C3 0.038(5) 0.042(6) 0.055(6) 0.002(5) -0.007(5) -0.012(5) C4 0.048(6) 0.033(5) 0.058(6) 0.003(5) -0.017(5) -0.016(5) C5 0.068(7) 0.034(6) 0.034(5) -0.001(4) 0.000(5) -0.004(5) C6 0.052(6) 0.040(6) 0.043(5) 0.010(5) 0.009(5) 0.002(5) C7 0.033(5) 0.023(5) 0.035(4) 0.003(4) -0.003(4) -0.006(4) C8 0.027(4) 0.041(5) 0.028(4) 0.003(4) -0.002(3) -0.002(4) C9 0.037(5) 0.033(5) 0.034(4) 0.000(4) -0.002(4) 0.000(4) C10 0.060(7) 0.044(6) 0.050(6) 0.023(5) 0.012(5) 0.004(5) C11 0.045(6) 0.036(6) 0.076(7) 0.008(5) 0.001(5) 0.006(5) C12 0.058(7) 0.035(6) 0.055(6) -0.016(5) 0.009(5) -0.001(5) C13 0.051(6) 0.050(7) 0.031(5) -0.008(4) -0.001(4) 0.001(5) C14 0.025(4) 0.035(5) 0.033(4) 0.003(4) 0.001(3) -0.003(4) C15 0.014(4) 0.039(5) 0.043(5) -0.016(4) 0.001(3) 0.000(4) C27 0.030(5) 0.039(6) 0.044(5) -0.015(4) 0.007(4) 0.007(4) C26 0.037(5) 0.038(5) 0.033(4) -0.014(4) -0.007(4) 0.016(4) C25 0.046(6) 0.048(6) 0.046(5) -0.004(5) 0.031(5) -0.001(5) C24 0.068(7) 0.030(6) 0.055(6) 0.002(5) 0.017(5) -0.004(5) C23 0.082(9) 0.045(7) 0.059(7) 0.017(6) 0.014(6) 0.022(6) C22 0.055(6) 0.042(6) 0.046(5) -0.008(5) 0.005(5) 0.012(5) C21 0.059(7) 0.058(8) 0.073(7) 0.008(6) -0.008(6) 0.025(6) C20 0.037(6) 0.067(8) 0.076(8) -0.008(7) -0.012(5) 0.007(6) C19 0.030(5) 0.053(7) 0.066(7) -0.020(5) 0.001(5) 0.007(5) C18 0.020(5) 0.078(9) 0.085(8) -0.018(7) -0.003(5) 0.011(6) C17 0.029(6) 0.069(8) 0.092(9) -0.017(7) 0.012(6) -0.010(6) C16 0.037(5) 0.039(6) 0.063(6) 0.002(5) 0.010(5) -0.005(5) C28 0.039(5) 0.029(5) 0.020(4) 0.003(3) 0.005(3) 0.000(4) C40 0.038(5) 0.028(5) 0.026(4) -0.002(4) -0.001(4) 0.014(4) C39 0.041(5) 0.033(5) 0.033(4) -0.006(4) 0.002(4) 0.001(4) C38 0.043(5) 0.051(6) 0.032(5) 0.009(4) -0.004(4) -0.006(5) C37 0.057(7) 0.057(7) 0.061(7) 0.014(6) 0.004(6) -0.017(6) C36 0.035(6) 0.057(7) 0.074(7) 0.004(6) 0.002(5) -0.017(5) C35 0.039(5) 0.045(6) 0.041(5) -0.004(5) -0.002(4) -0.001(5) C34 0.035(6) 0.083(9) 0.063(7) -0.009(7) 0.002(5) 0.000(6) C33 0.052(7) 0.081(9) 0.043(6) 0.004(6) -0.008(5) 0.025(6) C32 0.042(6) 0.048(6) 0.036(5) -0.001(5) -0.007(4) 0.020(5) C31 0.068(8) 0.052(7) 0.038(5) 0.006(5) -0.004(5) 0.009(6) C30 0.089(9) 0.054(7) 0.037(5) 0.024(5) 0.008(6) 0.001(7) C29 0.056(6) 0.052(6) 0.024(4) 0.001(4) 0.005(4) -0.012(5) _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 Pt1 C15 2.010(7) . ? Pt1 N3 2.073(7) . ? Pt1 N1 2.149(6) . ? Pt1 S2 2.297(2) . ? Pt1 Pt2 2.9726(8) . ? Pt2 C28 2.000(8) . ? Pt2 N4 2.056(7) . ? Pt2 N2 2.126(6) . ? Pt2 S1 2.299(2) . ? S1 C1 1.716(9) . ? S2 C8 1.717(9) . ? O1 C1 1.363(9) . ? O1 C2 1.393(10) . ? O2 C8 1.362(9) . ? O2 C9 1.401(10) . ? N1 C1 1.294(10) . ? N1 C7 1.410(10) . ? N2 C8 1.322(9) . ? N2 C14 1.408(10) . ? N3 C25 1.341(11) . ? N3 C26 1.357(10) . ? N4 C38 1.321(11) . ? N4 C39 1.383(10) . ? C2 C7 1.363(11) . ? C2 C3 1.379(11) . ? C3 C4 1.363(13) . ? C4 C5 1.393(13) . ? C5 C6 1.401(12) . ? C6 C7 1.382(12) . ? C9 C10 1.357(12) . ? C9 C14 1.391(11) . ? C10 C11 1.394(13) . ? C11 C12 1.396(13) . ? C12 C13 1.352(13) . ? C13 C14 1.360(11) . ? C15 C16 1.378(12) . ? C15 C27 1.425(12) . ? C27 C19 1.389(12) . ? C27 C26 1.417(13) . ? C26 C22 1.402(13) . ? C25 C24 1.401(13) . ? C24 C23 1.358(14) . ? C23 C22 1.388(14) . ? C22 C21 1.458(14) . ? C21 C20 1.342(15) . ? C20 C19 1.418(15) . ? C19 C18 1.416(15) . ? C18 C17 1.347(15) . ? C17 C16 1.408(13) . ? C28 C29 1.383(12) . ? C28 C40 1.403(11) . ? C40 C39 1.435(12) . ? C40 C32 1.446(11) . ? C39 C35 1.393(12) . ? C38 C37 1.387(13) . ? C37 C36 1.362(13) . ? C36 C35 1.386(13) . ? C35 C34 1.445(14) . ? C34 C33 1.332(15) . ? C33 C32 1.434(14) . ? C32 C31 1.397(14) . ? C31 C30 1.339(14) . ? C30 C29 1.425(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 C15 Pt1 N3 81.3(3) . . ? C15 Pt1 N1 175.1(3) . . ? N3 Pt1 N1 94.4(3) . . ? C15 Pt1 S2 94.3(3) . . ? N3 Pt1 S2 173.74(18) . . ? N1 Pt1 S2 90.12(19) . . ? C15 Pt1 Pt2 96.2(2) . . ? N3 Pt1 Pt2 94.85(17) . . ? N1 Pt1 Pt2 81.81(19) . . ? S2 Pt1 Pt2 90.06(6) . . ? C28 Pt2 N4 82.2(3) . . ? C28 Pt2 N2 175.8(3) . . ? N4 Pt2 N2 94.2(2) . . ? C28 Pt2 S1 95.3(2) . . ? N4 Pt2 S1 173.83(18) . . ? N2 Pt2 S1 88.50(18) . . ? C28 Pt2 Pt1 96.4(2) . . ? N4 Pt2 Pt1 95.96(18) . . ? N2 Pt2 Pt1 81.84(18) . . ? S1 Pt2 Pt1 89.92(6) . . ? C1 S1 Pt2 105.1(3) . . ? C8 S2 Pt1 104.4(3) . . ? C1 O1 C2 105.6(6) . . ? C8 O2 C9 104.4(6) . . ? C1 N1 C7 106.5(7) . . ? C1 N1 Pt1 128.4(6) . . ? C7 N1 Pt1 125.0(5) . . ? C8 N2 C14 107.1(7) . . ? C8 N2 Pt2 128.2(6) . . ? C14 N2 Pt2 124.6(5) . . ? C25 N3 C26 120.1(8) . . ? C25 N3 Pt1 127.1(6) . . ? C26 N3 Pt1 112.9(6) . . ? C38 N4 C39 116.9(7) . . ? C38 N4 Pt2 129.8(6) . . ? C39 N4 Pt2 113.2(5) . . ? N1 C1 O1 112.7(7) . . ? N1 C1 S1 130.2(7) . . ? O1 C1 S1 117.2(6) . . ? C7 C2 C3 125.2(9) . . ? C7 C2 O1 107.4(7) . . ? C3 C2 O1 127.4(8) . . ? C4 C3 C2 114.4(9) . . ? C3 C4 C5 122.6(9) . . ? C4 C5 C6 121.5(9) . . ? C7 C6 C5 115.7(9) . . ? C2 C7 C6 120.5(8) . . ? C2 C7 N1 107.8(7) . . ? C6 C7 N1 131.7(8) . . ? N2 C8 O2 113.2(7) . . ? N2 C8 S2 130.0(7) . . ? O2 C8 S2 116.8(6) . . ? C10 C9 C14 123.3(8) . . ? C10 C9 O2 127.3(8) . . ? C14 C9 O2 109.1(7) . . ? C9 C10 C11 115.1(9) . . ? C10 C11 C12 121.0(9) . . ? C13 C12 C11 122.6(9) . . ? C12 C13 C14 116.6(9) . . ? C13 C14 C9 121.4(8) . . ? C13 C14 N2 132.5(8) . . ? C9 C14 N2 106.0(7) . . ? C16 C15 C27 116.0(8) . . ? C16 C15 Pt1 131.3(7) . . ? C27 C15 Pt1 112.4(6) . . ? C19 C27 C26 119.8(9) . . ? C19 C27 C15 123.8(9) . . ? C26 C27 C15 116.4(8) . . ? N3 C26 C22 121.6(9) . . ? N3 C26 C27 116.7(8) . . ? C22 C26 C27 121.7(8) . . ? N3 C25 C24 120.0(9) . . ? C23 C24 C25 120.6(10) . . ? C24 C23 C22 120.0(10) . . ? C23 C22 C26 117.8(9) . . ? C23 C22 C21 125.3(10) . . ? C26 C22 C21 116.9(10) . . ? C20 C21 C22 120.4(10) . . ? C21 C20 C19 122.6(10) . . ? C27 C19 C18 117.1(10) . . ? C27 C19 C20 118.6(10) . . ? C18 C19 C20 124.2(10) . . ? C17 C18 C19 120.1(10) . . ? C18 C17 C16 122.0(11) . . ? C15 C16 C17 120.9(10) . . ? C29 C28 C40 115.5(7) . . ? C29 C28 Pt2 132.3(7) . . ? C40 C28 Pt2 112.0(6) . . ? C28 C40 C39 118.3(7) . . ? C28 C40 C32 123.6(8) . . ? C39 C40 C32 118.1(8) . . ? N4 C39 C35 123.1(8) . . ? N4 C39 C40 114.2(7) . . ? C35 C39 C40 122.7(8) . . ? N4 C38 C37 122.5(9) . . ? C36 C37 C38 120.8(10) . . ? C37 C36 C35 118.8(9) . . ? C36 C35 C39 117.8(9) . . ? C36 C35 C34 125.0(9) . . ? C39 C35 C34 117.2(9) . . ? C33 C34 C35 121.5(10) . . ? C34 C33 C32 123.1(10) . . ? C31 C32 C33 125.6(9) . . ? C31 C32 C40 117.1(9) . . ? C33 C32 C40 117.3(9) . . ? C30 C31 C32 120.1(9) . . ? C31 C30 C29 122.2(10) . . ? C28 C29 C30 121.4(9) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.825 _refine_diff_density_min -1.099 _refine_diff_density_rms 0.207 #===end data_b617 _database_code_depnum_ccdc_archive 'CCDC 882625' #TrackingRef '- Crystals_CIF_file.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C37 H26 Cl2 N4 O2 Pt2 S2' _chemical_formula_weight 1083.82 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' Pt Pt -1.7033 8.3905 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0333(13) _cell_length_b 11.1183(13) _cell_length_c 15.4788(19) _cell_angle_alpha 97.666(2) _cell_angle_beta 105.770(2) _cell_angle_gamma 109.916(2) _cell_volume 1663.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1018 _cell_measurement_theta_min 2.77 _cell_measurement_theta_max 27.43 _exptl_crystal_description Block _exptl_crystal_colour Orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 2.164 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1028 _exptl_absorpt_coefficient_mu 8.729 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2839 _exptl_absorpt_correction_T_max 0.4305 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _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 22142 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0332 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 27.50 _reflns_number_total 7633 _reflns_number_gt 6949 _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^)+(0.0230P)^2^+0.0806P] 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 7633 _refine_ls_number_parameters 442 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0247 _refine_ls_R_factor_gt 0.0215 _refine_ls_wR_factor_ref 0.0514 _refine_ls_wR_factor_gt 0.0501 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _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 Pt1 Pt 0.908008(11) 0.108637(11) 0.201011(7) 0.01084(4) Uani 1 1 d . . . Pt2 Pt 0.893796(11) 0.361015(11) 0.288156(8) 0.01159(4) Uani 1 1 d . . . S1 S 1.01427(8) 0.36432(8) 0.43538(6) 0.01472(16) Uani 1 1 d . . . S2 S 0.70444(8) -0.01580(8) 0.21608(5) 0.01470(16) Uani 1 1 d . . . O1 O 1.1203(2) 0.2025(2) 0.49821(14) 0.0140(4) Uani 1 1 d . . . O2 O 0.5550(2) 0.0378(2) 0.30889(15) 0.0153(5) Uani 1 1 d . . . N1 N 1.0116(3) 0.1323(3) 0.34389(18) 0.0124(5) Uani 1 1 d . . . N2 N 0.7173(3) 0.2229(3) 0.30355(18) 0.0128(5) Uani 1 1 d . . . N3 N 1.0849(3) 0.1984(3) 0.17511(18) 0.0128(5) Uani 1 1 d . . . N4 N 0.7967(3) 0.3751(3) 0.15956(18) 0.0144(5) Uani 1 1 d . . . C1 C 1.0455(3) 0.2249(3) 0.4196(2) 0.0136(6) Uani 1 1 d . . . C2 C 1.1306(3) 0.0842(3) 0.4680(2) 0.0135(6) Uani 1 1 d . . . C3 C 1.1949(3) 0.0175(3) 0.5203(2) 0.0178(7) Uani 1 1 d . . . H3 H 1.2417 0.0504 0.5853 0.021 Uiso 1 1 calc R . . C4 C 1.1861(3) -0.1012(3) 0.4710(2) 0.0192(7) Uani 1 1 d . . . H4 H 1.2268 -0.1523 0.5033 0.023 Uiso 1 1 calc R . . C5 C 1.1186(3) -0.1471(3) 0.3748(2) 0.0187(7) Uani 1 1 d . . . H5 H 1.1139 -0.2290 0.3436 0.022 Uiso 1 1 calc R . . C6 C 1.0586(3) -0.0759(3) 0.3241(2) 0.0159(7) Uani 1 1 d . . . H6 H 1.0153 -0.1058 0.2587 0.019 Uiso 1 1 calc R . . C7 C 1.0645(3) 0.0409(3) 0.3732(2) 0.0138(6) Uani 1 1 d . . . C8 C 0.6637(3) 0.0934(3) 0.2790(2) 0.0126(6) Uani 1 1 d . . . C9 C 0.5431(3) 0.1452(3) 0.3573(2) 0.0166(7) Uani 1 1 d . . . C10 C 0.4511(3) 0.1443(4) 0.4030(2) 0.0216(7) Uani 1 1 d . . . H10 H 0.3825 0.0647 0.4033 0.026 Uiso 1 1 calc R . . C11 C 0.4662(3) 0.2674(4) 0.4484(2) 0.0231(8) Uani 1 1 d . . . H11 H 0.4059 0.2728 0.4810 0.028 Uiso 1 1 calc R . . C12 C 0.5673(4) 0.3834(4) 0.4475(2) 0.0234(8) Uani 1 1 d . . . H12 H 0.5744 0.4658 0.4797 0.028 Uiso 1 1 calc R . . C13 C 0.6580(3) 0.3816(3) 0.4008(2) 0.0195(7) Uani 1 1 d . . . H13 H 0.7271 0.4606 0.4002 0.023 Uiso 1 1 calc R . . C14 C 0.6425(3) 0.2592(3) 0.3554(2) 0.0152(6) Uani 1 1 d . . . C15 C 1.2097(3) 0.2636(3) 0.2398(2) 0.0174(7) Uani 1 1 d . . . H15 H 1.2183 0.2708 0.3032 0.021 Uiso 1 1 calc R . . C16 C 1.3257(3) 0.3204(3) 0.2177(2) 0.0203(7) Uani 1 1 d . . . H16 H 1.4127 0.3656 0.2651 0.024 Uiso 1 1 calc R . . C17 C 1.3131(4) 0.3105(4) 0.1254(2) 0.0227(7) Uani 1 1 d . . . H17 H 1.3916 0.3491 0.1085 0.027 Uiso 1 1 calc R . . C18 C 1.1855(3) 0.2440(3) 0.0581(2) 0.0197(7) Uani 1 1 d . . . H18 H 1.1757 0.2364 -0.0055 0.024 Uiso 1 1 calc R . . C19 C 1.0705(3) 0.1878(3) 0.0838(2) 0.0142(6) Uani 1 1 d . . . C20 C 0.9288(3) 0.1186(3) 0.0210(2) 0.0147(6) Uani 1 1 d . . . C21 C 0.8924(4) 0.0964(3) -0.0751(2) 0.0191(7) Uani 1 1 d . . . H21 H 0.9616 0.1224 -0.1024 0.023 Uiso 1 1 calc R . . C22 C 0.7555(4) 0.0367(3) -0.1310(2) 0.0217(7) Uani 1 1 d . . . H22 H 0.7303 0.0206 -0.1965 0.026 Uiso 1 1 calc R . . C23 C 0.6563(3) 0.0008(3) -0.0897(2) 0.0207(7) Uani 1 1 d . . . H23 H 0.5623 -0.0381 -0.1275 0.025 Uiso 1 1 calc R . . C24 C 0.6915(3) 0.0205(3) 0.0059(2) 0.0170(7) Uani 1 1 d . . . H24 H 0.6212 -0.0056 0.0322 0.020 Uiso 1 1 calc R . . C25 C 0.8295(3) 0.0784(3) 0.0643(2) 0.0145(6) Uani 1 1 d . . . C26 C 0.6635(3) 0.3034(3) 0.1093(2) 0.0189(7) Uani 1 1 d . . . H26 H 0.6078 0.2450 0.1358 0.023 Uiso 1 1 calc R . . C27 C 0.6055(4) 0.3123(3) 0.0205(2) 0.0215(7) Uani 1 1 d . . . H27 H 0.5112 0.2613 -0.0136 0.026 Uiso 1 1 calc R . . C28 C 0.6873(4) 0.3969(4) -0.0180(2) 0.0242(8) Uani 1 1 d . . . H28 H 0.6500 0.4042 -0.0791 0.029 Uiso 1 1 calc R . . C29 C 0.8237(4) 0.4705(4) 0.0334(2) 0.0225(7) Uani 1 1 d . . . H29 H 0.8805 0.5287 0.0075 0.027 Uiso 1 1 calc R . . C30 C 0.8786(3) 0.4598(3) 0.1233(2) 0.0175(7) Uani 1 1 d . . . C31 C 1.0200(3) 0.5306(3) 0.1850(2) 0.0156(6) Uani 1 1 d . . . C32 C 1.1192(4) 0.6281(3) 0.1643(2) 0.0218(7) Uani 1 1 d . . . H32 H 1.0952 0.6516 0.1071 0.026 Uiso 1 1 calc R . . C33 C 1.2529(4) 0.6911(3) 0.2266(3) 0.0227(7) Uani 1 1 d . . . H33 H 1.3203 0.7569 0.2121 0.027 Uiso 1 1 calc R . . C34 C 1.2862(3) 0.6563(3) 0.3101(2) 0.0213(7) Uani 1 1 d . . . H34 H 1.3774 0.6981 0.3527 0.026 Uiso 1 1 calc R . . C35 C 1.1874(3) 0.5609(3) 0.3320(2) 0.0184(7) Uani 1 1 d . . . H35 H 1.2121 0.5394 0.3899 0.022 Uiso 1 1 calc R . . C36 C 1.0515(3) 0.4956(3) 0.2703(2) 0.0151(6) Uani 1 1 d . . . C1S C 0.7409(4) 0.6849(4) 0.2742(3) 0.0281(8) Uani 1 1 d . . . H1S1 H 0.8034 0.7775 0.3069 0.034 Uiso 1 1 calc R . . H1S2 H 0.7859 0.6269 0.2981 0.034 Uiso 1 1 calc R . . Cl1 Cl 0.58679(9) 0.64791(10) 0.29765(7) 0.0334(2) Uani 1 1 d . . . Cl2 Cl 0.71275(11) 0.66305(11) 0.15487(7) 0.0362(2) Uani 1 1 d . . . 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 Pt1 0.01156(6) 0.01124(7) 0.00943(6) 0.00224(5) 0.00276(5) 0.00491(5) Pt2 0.01259(6) 0.01010(7) 0.01291(7) 0.00380(5) 0.00446(5) 0.00502(5) S1 0.0170(4) 0.0124(4) 0.0139(4) 0.0023(3) 0.0036(3) 0.0065(3) S2 0.0147(4) 0.0129(4) 0.0157(4) 0.0025(3) 0.0055(3) 0.0048(3) O1 0.0170(11) 0.0152(11) 0.0105(10) 0.0042(9) 0.0026(9) 0.0083(9) O2 0.0152(11) 0.0150(11) 0.0156(11) 0.0044(9) 0.0076(9) 0.0038(9) N1 0.0125(12) 0.0116(13) 0.0131(13) 0.0037(10) 0.0034(10) 0.0054(11) N2 0.0132(13) 0.0127(13) 0.0133(13) 0.0046(10) 0.0034(10) 0.0063(11) N3 0.0135(13) 0.0132(13) 0.0115(13) 0.0034(10) 0.0031(10) 0.0057(11) N4 0.0182(14) 0.0140(14) 0.0135(13) 0.0050(11) 0.0046(11) 0.0095(11) C1 0.0121(14) 0.0167(16) 0.0124(15) 0.0047(12) 0.0037(12) 0.0061(13) C2 0.0139(15) 0.0137(16) 0.0150(15) 0.0037(12) 0.0068(12) 0.0063(13) C3 0.0153(16) 0.0214(17) 0.0134(15) 0.0064(13) 0.0021(13) 0.0046(14) C4 0.0159(16) 0.0237(18) 0.0227(17) 0.0145(14) 0.0063(14) 0.0105(14) C5 0.0184(16) 0.0168(17) 0.0235(18) 0.0054(14) 0.0099(14) 0.0078(14) C6 0.0177(16) 0.0167(17) 0.0114(15) 0.0009(13) 0.0050(12) 0.0055(13) C7 0.0119(14) 0.0140(16) 0.0179(16) 0.0057(13) 0.0066(12) 0.0060(12) C8 0.0108(14) 0.0146(16) 0.0106(14) 0.0035(12) 0.0038(12) 0.0026(12) C9 0.0160(16) 0.0218(18) 0.0111(15) 0.0038(13) 0.0024(12) 0.0080(14) C10 0.0149(16) 0.032(2) 0.0196(17) 0.0097(15) 0.0073(14) 0.0084(15) C11 0.0177(17) 0.034(2) 0.0181(17) 0.0023(15) 0.0058(14) 0.0128(16) C12 0.0214(17) 0.028(2) 0.0189(17) -0.0027(15) 0.0037(14) 0.0135(16) C13 0.0153(16) 0.0194(18) 0.0228(17) 0.0036(14) 0.0042(14) 0.0078(14) C14 0.0094(14) 0.0249(18) 0.0125(15) 0.0056(13) 0.0024(12) 0.0089(13) C15 0.0180(16) 0.0180(17) 0.0128(15) 0.0017(13) 0.0027(13) 0.0059(14) C16 0.0135(16) 0.0171(17) 0.0240(18) 0.0015(14) 0.0028(14) 0.0026(13) C17 0.0185(17) 0.0238(19) 0.0293(19) 0.0107(15) 0.0121(15) 0.0078(15) C18 0.0234(17) 0.0236(18) 0.0178(17) 0.0102(14) 0.0115(14) 0.0108(15) C19 0.0171(16) 0.0140(16) 0.0138(15) 0.0043(12) 0.0066(13) 0.0076(13) C20 0.0162(15) 0.0143(16) 0.0141(15) 0.0040(12) 0.0033(13) 0.0079(13) C21 0.0242(17) 0.0179(17) 0.0161(16) 0.0052(13) 0.0084(14) 0.0079(14) C22 0.0275(18) 0.0222(18) 0.0118(16) 0.0040(14) 0.0009(14) 0.0104(15) C23 0.0186(17) 0.0208(18) 0.0156(16) 0.0025(14) -0.0020(13) 0.0063(14) C24 0.0152(16) 0.0176(17) 0.0170(16) 0.0017(13) 0.0031(13) 0.0080(14) C25 0.0207(16) 0.0102(15) 0.0117(15) 0.0013(12) 0.0052(13) 0.0058(13) C26 0.0180(16) 0.0157(17) 0.0217(17) 0.0023(14) 0.0053(14) 0.0069(14) C27 0.0240(18) 0.0198(18) 0.0178(17) 0.0011(14) 0.0018(14) 0.0108(15) C28 0.036(2) 0.027(2) 0.0154(17) 0.0062(15) 0.0075(15) 0.0206(17) C29 0.031(2) 0.0225(18) 0.0208(17) 0.0084(15) 0.0136(15) 0.0145(16) C30 0.0229(17) 0.0149(16) 0.0187(16) 0.0041(13) 0.0099(14) 0.0102(14) C31 0.0228(17) 0.0114(15) 0.0194(16) 0.0051(13) 0.0129(14) 0.0099(13) C32 0.0315(19) 0.0186(18) 0.0248(18) 0.0099(15) 0.0171(16) 0.0136(15) C33 0.0239(18) 0.0141(17) 0.034(2) 0.0055(15) 0.0178(16) 0.0057(14) C34 0.0152(16) 0.0192(18) 0.0308(19) 0.0039(15) 0.0105(14) 0.0069(14) C35 0.0176(16) 0.0168(17) 0.0236(18) 0.0052(14) 0.0080(14) 0.0094(14) C36 0.0187(16) 0.0097(15) 0.0207(16) 0.0041(13) 0.0096(13) 0.0074(13) C1S 0.0237(19) 0.036(2) 0.0260(19) 0.0096(17) 0.0097(16) 0.0110(17) Cl1 0.0235(4) 0.0310(5) 0.0448(6) 0.0111(4) 0.0158(4) 0.0058(4) Cl2 0.0538(6) 0.0384(6) 0.0254(5) 0.0036(4) 0.0149(5) 0.0292(5) _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 Pt1 C25 1.988(3) . ? Pt1 N3 2.043(3) . ? Pt1 N1 2.129(3) . ? Pt1 S2 2.2949(8) . ? Pt1 Pt2 3.0204(3) . ? Pt2 C36 1.985(3) . ? Pt2 N4 2.043(3) . ? Pt2 N2 2.126(3) . ? Pt2 S1 2.2933(8) . ? S1 C1 1.700(3) . ? S2 C8 1.709(3) . ? O1 C1 1.378(4) . ? O1 C2 1.388(4) . ? O2 C8 1.381(4) . ? O2 C9 1.388(4) . ? N1 C1 1.324(4) . ? N1 C7 1.401(4) . ? N2 C8 1.311(4) . ? N2 C14 1.411(4) . ? N3 C15 1.341(4) . ? N3 C19 1.363(4) . ? N4 C26 1.347(4) . ? N4 C30 1.363(4) . ? C2 C7 1.381(4) . ? C2 C3 1.384(4) . ? C3 C4 1.392(5) . ? C4 C5 1.403(5) . ? C5 C6 1.387(5) . ? C6 C7 1.385(4) . ? C9 C14 1.375(5) . ? C9 C10 1.384(4) . ? C10 C11 1.386(5) . ? C11 C12 1.393(5) . ? C12 C13 1.389(5) . ? C13 C14 1.377(5) . ? C15 C16 1.378(5) . ? C16 C17 1.384(5) . ? C17 C18 1.379(5) . ? C18 C19 1.399(4) . ? C19 C20 1.462(4) . ? C20 C21 1.394(4) . ? C20 C25 1.413(4) . ? C21 C22 1.387(5) . ? C22 C23 1.385(5) . ? C23 C24 1.390(5) . ? C24 C25 1.407(4) . ? C26 C27 1.383(5) . ? C27 C28 1.385(5) . ? C28 C29 1.379(5) . ? C29 C30 1.397(5) . ? C30 C31 1.455(5) . ? C31 C32 1.397(5) . ? C31 C36 1.412(4) . ? C32 C33 1.392(5) . ? C33 C34 1.388(5) . ? C34 C35 1.393(5) . ? C35 C36 1.408(4) . ? C1S Cl2 1.756(4) . ? C1S Cl1 1.758(4) . ? 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 Pt1 N3 81.06(12) . . ? C25 Pt1 N1 172.49(11) . . ? N3 Pt1 N1 93.77(10) . . ? C25 Pt1 S2 94.59(9) . . ? N3 Pt1 S2 172.59(7) . . ? N1 Pt1 S2 89.97(7) . . ? C25 Pt1 Pt2 107.15(9) . . ? N3 Pt1 Pt2 95.79(7) . . ? N1 Pt1 Pt2 78.67(7) . . ? S2 Pt1 Pt2 91.22(2) . . ? C36 Pt2 N4 80.95(12) . . ? C36 Pt2 N2 176.48(11) . . ? N4 Pt2 N2 96.38(10) . . ? C36 Pt2 S1 94.95(10) . . ? N4 Pt2 S1 175.05(8) . . ? N2 Pt2 S1 87.60(7) . . ? C36 Pt2 Pt1 101.11(9) . . ? N4 Pt2 Pt1 89.80(7) . . ? N2 Pt2 Pt1 81.11(7) . . ? S1 Pt2 Pt1 93.73(2) . . ? C1 S1 Pt2 103.20(11) . . ? C8 S2 Pt1 105.37(11) . . ? C1 O1 C2 105.1(2) . . ? C8 O2 C9 104.3(2) . . ? C1 N1 C7 105.9(3) . . ? C1 N1 Pt1 133.0(2) . . ? C7 N1 Pt1 121.1(2) . . ? C8 N2 C14 105.8(3) . . ? C8 N2 Pt2 130.6(2) . . ? C14 N2 Pt2 123.3(2) . . ? C15 N3 C19 119.5(3) . . ? C15 N3 Pt1 125.3(2) . . ? C19 N3 Pt1 115.2(2) . . ? C26 N4 C30 120.1(3) . . ? C26 N4 Pt2 124.7(2) . . ? C30 N4 Pt2 115.1(2) . . ? N1 C1 O1 112.7(3) . . ? N1 C1 S1 131.3(2) . . ? O1 C1 S1 115.9(2) . . ? C7 C2 C3 123.9(3) . . ? C7 C2 O1 108.0(3) . . ? C3 C2 O1 128.0(3) . . ? C2 C3 C4 115.3(3) . . ? C3 C4 C5 121.6(3) . . ? C6 C5 C4 121.6(3) . . ? C7 C6 C5 117.0(3) . . ? C2 C7 C6 120.6(3) . . ? C2 C7 N1 108.3(3) . . ? C6 C7 N1 131.1(3) . . ? N2 C8 O2 113.4(3) . . ? N2 C8 S2 131.0(2) . . ? O2 C8 S2 115.6(2) . . ? C14 C9 C10 123.3(3) . . ? C14 C9 O2 108.7(3) . . ? C10 C9 O2 128.0(3) . . ? C9 C10 C11 115.3(3) . . ? C10 C11 C12 121.8(3) . . ? C13 C12 C11 121.6(3) . . ? C14 C13 C12 116.4(3) . . ? C9 C14 C13 121.5(3) . . ? C9 C14 N2 107.8(3) . . ? C13 C14 N2 130.7(3) . . ? N3 C15 C16 122.5(3) . . ? C15 C16 C17 118.8(3) . . ? C18 C17 C16 119.3(3) . . ? C17 C18 C19 119.9(3) . . ? N3 C19 C18 120.0(3) . . ? N3 C19 C20 113.9(3) . . ? C18 C19 C20 126.1(3) . . ? C21 C20 C25 121.8(3) . . ? C21 C20 C19 122.8(3) . . ? C25 C20 C19 115.4(3) . . ? C22 C21 C20 120.3(3) . . ? C23 C22 C21 118.9(3) . . ? C22 C23 C24 121.3(3) . . ? C23 C24 C25 121.2(3) . . ? C24 C25 C20 116.5(3) . . ? C24 C25 Pt1 129.4(2) . . ? C20 C25 Pt1 114.1(2) . . ? N4 C26 C27 122.0(3) . . ? C26 C27 C28 118.8(3) . . ? C29 C28 C27 119.3(3) . . ? C28 C29 C30 120.4(3) . . ? N4 C30 C29 119.4(3) . . ? N4 C30 C31 114.2(3) . . ? C29 C30 C31 126.3(3) . . ? C32 C31 C36 121.1(3) . . ? C32 C31 C30 123.8(3) . . ? C36 C31 C30 115.1(3) . . ? C33 C32 C31 120.6(3) . . ? C34 C33 C32 119.0(3) . . ? C33 C34 C35 120.7(3) . . ? C34 C35 C36 121.4(3) . . ? C35 C36 C31 117.1(3) . . ? C35 C36 Pt2 128.3(2) . . ? C31 C36 Pt2 114.6(2) . . ? Cl2 C1S Cl1 111.6(2) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.421 _refine_diff_density_min -0.753 _refine_diff_density_rms 0.130 #===end data_c091 _database_code_depnum_ccdc_archive 'CCDC 882626' #TrackingRef '- Crystals_CIF_file.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C57 H38 Cl6 N6 O4 Pt2 S4' _chemical_formula_weight 1602.05 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' Pt Pt -1.7033 8.3905 '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 14.2649(9) _cell_length_b 18.2230(12) _cell_length_c 21.3226(14) _cell_angle_alpha 90.00 _cell_angle_beta 95.1340(10) _cell_angle_gamma 90.00 _cell_volume 5520.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9898 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 28.28 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas 'Not measured' _exptl_crystal_density_diffrn 1.928 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3104 _exptl_absorpt_coefficient_mu 5.559 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2146 _exptl_absorpt_correction_T_max 0.3488 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2008)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 39123 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_sigmaI/netI 0.0385 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 27.50 _reflns_number_total 12676 _reflns_number_gt 10202 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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. The three dichloromthane are disordered. They were refined in two groups of occupancy ratio 66:34. Restraints in bond distances and thermal parameters were applied to the disordered dichloromthane. The restraints were introduced to ensure that the geometry of these parts were not distorted and to achieve better least-squares convergence as well as lower R values. A total of 52 restraints were used with instructions DFIX, EADP and ISOR of the SHELXTL programs.Other than the disordered there were too large residual peaks (heights over 6.0e) which could not be accounted for. We interpreted this as due to a small % of disordered complex (about 2.5 %), because the distance of there two peaks was same as the Pt-Pt distance. Other residual peaks due to this disordered complex did not showed because the peak heights would be too low. Refinement with this scheme reduced the R values to a very low level. ; _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^)+(0.0498P)^2^+25.9246P] 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 12676 _refine_ls_number_parameters 737 _refine_ls_number_restraints 52 _refine_ls_R_factor_all 0.0518 _refine_ls_R_factor_gt 0.0395 _refine_ls_wR_factor_ref 0.1097 _refine_ls_wR_factor_gt 0.1032 _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_restrained_S_all 1.070 _refine_ls_shift/su_max 0.002 _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 C1X C 0.3136(15) 0.8950(17) 0.1359(11) 0.078(4) Uiso 0.340(4) 1 d PD A 2 H1X1 H 0.2882 0.8453 0.1264 0.093 Uiso 0.340(4) 1 calc PR A 2 H1X2 H 0.3293 0.9183 0.0963 0.093 Uiso 0.340(4) 1 calc PR A 2 Cl2X Cl 0.4121(7) 0.8906(6) 0.1899(5) 0.098(3) Uiso 0.340(4) 1 d PD A 2 Cl1X Cl 0.2319(12) 0.9485(12) 0.1730(10) 0.098(3) Uiso 0.340(4) 1 d PD A 2 C2X C 1.293(2) 0.792(2) 0.3808(19) 0.085(4) Uiso 0.340(4) 1 d PD A 2 H2X1 H 1.2902 0.7413 0.3645 0.102 Uiso 0.340(4) 1 calc PR A 2 H2X2 H 1.2394 0.7993 0.4069 0.102 Uiso 0.340(4) 1 calc PR A 2 Cl3X Cl 1.3975(11) 0.8063(8) 0.4260(7) 0.122(3) Uiso 0.340(4) 1 d PD A 2 Cl4X Cl 1.2835(9) 0.8515(7) 0.3204(6) 0.122(3) Uiso 0.340(4) 1 d PD A 2 C3X C 0.563(5) 0.9031(16) 0.098(2) 0.218(12) Uiso 0.340(4) 1 d PD A 2 H3X1 H 0.5181 0.8713 0.1183 0.262 Uiso 0.340(4) 1 calc PR A 2 H3X2 H 0.6122 0.8718 0.0819 0.262 Uiso 0.340(4) 1 calc PR A 2 Cl5X Cl 0.5039(11) 0.9547(9) 0.0364(7) 0.162(4) Uiso 0.340(4) 1 d PD . 2 Cl6X Cl 0.6133(12) 0.9683(10) 0.1517(7) 0.162(4) Uiso 0.340(4) 1 d PD A 2 C1S C 0.2331(12) 0.9083(8) 0.1005(6) 0.078(4) Uiso 0.660(4) 1 d PD A 1 H1S1 H 0.1936 0.8638 0.0934 0.093 Uiso 0.660(4) 1 calc PR A 1 H1S2 H 0.2993 0.8946 0.0959 0.093 Uiso 0.660(4) 1 calc PR A 1 Cl1 Cl 0.2238(5) 0.9395(5) 0.1700(5) 0.104(3) Uani 0.660(4) 1 d PDU A 1 Cl2 Cl 0.1974(3) 0.9737(2) 0.0466(2) 0.0721(11) Uani 0.660(4) 1 d PDU A 1 C2S C 1.3104(12) 0.7903(12) 0.3904(12) 0.085(4) Uiso 0.660(4) 1 d PD A 1 H2S1 H 1.2925 0.7709 0.4310 0.102 Uiso 0.660(4) 1 calc PR A 1 H2S2 H 1.3291 0.7479 0.3653 0.102 Uiso 0.660(4) 1 calc PR A 1 Cl3 Cl 1.4036(3) 0.8433(4) 0.4051(3) 0.103(2) Uani 0.660(4) 1 d PDU A 1 Cl4 Cl 1.2134(3) 0.8292(4) 0.3518(2) 0.1006(18) Uani 0.660(4) 1 d PDU A 1 C3S C 0.563(2) 0.9268(16) 0.1036(14) 0.218(12) Uiso 0.660(4) 1 d PD A 1 H3S1 H 0.5974 0.8798 0.1062 0.262 Uiso 0.660(4) 1 calc PR A 1 H3S2 H 0.5215 0.9270 0.0636 0.262 Uiso 0.660(4) 1 calc PR A 1 Cl5 Cl 0.6463(4) 1.0024(2) 0.1027(4) 0.132(3) Uani 0.660(4) 1 d PDU A 1 Cl6 Cl 0.4890(5) 0.9330(4) 0.1698(3) 0.130(2) Uani 0.660(4) 1 d PDU A 1 Pt4 Pt 1.0534(6) 0.7070(4) 0.2883(4) 0.024(2) Uiso 0.0272(10) 1 d P . 3 Pt3 Pt 1.1309(6) 0.7124(4) 0.4077(4) 0.023(2) Uiso 0.0272(10) 1 d P . 3 Pt1 Pt 0.841201(14) 0.788694(10) 0.443925(9) 0.01677(7) Uani 1 1 d . . . Pt2 Pt 0.764775(14) 0.784841(10) 0.323854(9) 0.01812(7) Uani 1 1 d . . . S1 S 0.84020(10) 0.67458(7) 0.31033(6) 0.0219(3) Uani 1 1 d . . . S2 S 0.76002(10) 0.68317(8) 0.46388(6) 0.0228(3) Uani 1 1 d . . . S3 S 0.90908(10) 0.77802(8) 0.55494(6) 0.0234(3) Uani 1 1 d . . . S4 S 0.69249(11) 0.76954(8) 0.21520(7) 0.0255(3) Uani 1 1 d . . . O1 O 1.0083(3) 0.6325(2) 0.35464(19) 0.0293(9) Uani 1 1 d . . . O2 O 0.5988(3) 0.6319(2) 0.41522(18) 0.0262(9) Uani 1 1 d . . . O3 O 0.7571(4) 0.7725(3) 0.6203(2) 0.0457(12) Uani 1 1 d . . . O4 O 0.7904(3) 0.8619(2) 0.15252(19) 0.0331(10) Uani 1 1 d . . . N1 N 0.9520(3) 0.7212(2) 0.4133(2) 0.0207(9) Uani 1 1 d . . . N2 N 0.6496(3) 0.7245(3) 0.3584(2) 0.0213(9) Uani 1 1 d . . . N3 N 0.8246(3) 0.8839(3) 0.6154(2) 0.0245(10) Uani 1 1 d . . . N4 N 0.8399(4) 0.7449(3) 0.1463(2) 0.0371(13) Uani 1 1 d . . . N6 N 0.7017(4) 0.8863(3) 0.3268(2) 0.0248(10) Uani 1 1 d . . . N5 N 0.9112(3) 0.8864(2) 0.4329(2) 0.0208(9) Uani 1 1 d . . . C1 C 0.9352(4) 0.6786(3) 0.3642(2) 0.0205(11) Uani 1 1 d . . . C2 C 1.0431(4) 0.7037(3) 0.4395(3) 0.0244(12) Uani 1 1 d . . . C3 C 1.0999(4) 0.7320(4) 0.4900(3) 0.0313(13) Uani 1 1 d . . . H3 H 1.0782 0.7702 0.5154 0.038 Uiso 1 1 calc R . 3 C4 C 1.1894(5) 0.7026(5) 0.5023(3) 0.048(2) Uani 1 1 d . . . H4 H 1.2299 0.7208 0.5366 0.058 Uiso 1 1 calc R B 3 C5 C 1.2205(5) 0.6462(5) 0.4644(4) 0.058(2) Uani 1 1 d . . . H5 H 1.2815 0.6262 0.4746 0.070 Uiso 1 1 calc R . 3 C6 C 1.1659(5) 0.6182(5) 0.4126(3) 0.050(2) Uani 1 1 d . . . H6 H 1.1877 0.5811 0.3861 0.060 Uiso 1 1 calc R C 3 C7 C 1.0771(4) 0.6491(4) 0.4027(3) 0.0320(14) Uani 1 1 d . . . C8 C 0.6669(4) 0.6821(3) 0.4076(3) 0.0224(11) Uani 1 1 d . . . C9 C 0.5604(4) 0.7025(3) 0.3311(3) 0.0258(12) Uani 1 1 d . . . C10 C 0.5028(4) 0.7292(4) 0.2803(3) 0.0321(14) Uani 1 1 d . . . H10 H 0.5212 0.7695 0.2559 0.039 Uiso 1 1 calc R . . C11 C 0.4170(5) 0.6943(4) 0.2670(3) 0.0394(16) Uani 1 1 d . . . H11 H 0.3762 0.7107 0.2322 0.047 Uiso 1 1 calc R . . C12 C 0.3885(5) 0.6364(4) 0.3028(3) 0.0391(16) Uani 1 1 d . . . H12 H 0.3291 0.6141 0.2921 0.047 Uiso 1 1 calc R . . C13 C 0.4462(5) 0.6103(4) 0.3545(3) 0.0356(15) Uani 1 1 d . . . H13 H 0.4283 0.5706 0.3796 0.043 Uiso 1 1 calc R . . C14 C 0.5300(4) 0.6458(3) 0.3663(3) 0.0283(13) Uani 1 1 d . . . C15 C 0.8253(5) 0.8131(4) 0.5984(3) 0.0318(14) Uani 1 1 d . . . C16 C 0.7485(4) 0.8903(4) 0.6511(3) 0.0370(16) Uani 1 1 d . . . C17 C 0.7170(6) 0.9516(6) 0.6803(4) 0.058(2) Uani 1 1 d . . . H17 H 0.7461 0.9983 0.6783 0.070 Uiso 1 1 calc R . . C18 C 0.6367(7) 0.9386(8) 0.7137(4) 0.087(4) Uani 1 1 d . . . H18 H 0.6114 0.9781 0.7359 0.105 Uiso 1 1 calc R . . C19 C 0.5937(7) 0.8699(9) 0.7152(4) 0.087(4) Uani 1 1 d . . . H19 H 0.5383 0.8646 0.7364 0.104 Uiso 1 1 calc R . . C20 C 0.6297(6) 0.8097(7) 0.6868(4) 0.070(3) Uani 1 1 d . . . H20 H 0.6027 0.7623 0.6896 0.084 Uiso 1 1 calc R . . C21 C 0.7068(5) 0.8218(4) 0.6540(3) 0.0388(16) Uani 1 1 d . . . C22 C 0.7807(5) 0.7885(3) 0.1694(3) 0.0289(13) Uani 1 1 d . . . C23 C 0.8946(5) 0.7892(4) 0.1119(3) 0.0434(18) Uani 1 1 d . . . C24 C 0.9714(8) 0.7746(6) 0.0773(5) 0.072(3) Uani 1 1 d . . . H24 H 0.9957 0.7264 0.0742 0.087 Uiso 1 1 calc R . . C25 C 1.0096(8) 0.8317(7) 0.0486(5) 0.085(4) Uani 1 1 d . . . H25 H 1.0612 0.8224 0.0245 0.102 Uiso 1 1 calc R . . C26 C 0.9780(7) 0.9026(6) 0.0524(4) 0.071(3) Uani 1 1 d . . . H26 H 1.0082 0.9399 0.0305 0.085 Uiso 1 1 calc R . . C27 C 0.9043(6) 0.9222(5) 0.0867(3) 0.0489(19) Uani 1 1 d . . . H27 H 0.8827 0.9712 0.0903 0.059 Uiso 1 1 calc R . . C28 C 0.8642(5) 0.8614(4) 0.1159(3) 0.0368(15) Uani 1 1 d . . . C29 C 0.9992(4) 0.8951(3) 0.4153(3) 0.0258(12) Uani 1 1 d . . . H29 H 1.0362 0.8533 0.4076 0.031 Uiso 1 1 calc R . . C30 C 1.0362(4) 0.9655(3) 0.4085(3) 0.0288(13) Uani 1 1 d . . . H30 H 1.0980 0.9710 0.3959 0.035 Uiso 1 1 calc R . . C31 C 0.9845(5) 1.0262(3) 0.4196(3) 0.0345(15) Uani 1 1 d . . . H31 H 1.0102 1.0737 0.4148 0.041 Uiso 1 1 calc R . . C32 C 0.8934(5) 1.0182(3) 0.4379(3) 0.0287(13) Uani 1 1 d . . . C33 C 0.8316(5) 1.0774(3) 0.4515(3) 0.0326(15) Uani 1 1 d . . . H33 H 0.8502 1.1266 0.4446 0.039 Uiso 1 1 calc R . . C34 C 0.7473(5) 1.0645(3) 0.4740(3) 0.0358(15) Uani 1 1 d . . . H34 H 0.7095 1.1049 0.4843 0.043 Uiso 1 1 calc R . . C35 C 0.7133(5) 0.9905(3) 0.4827(3) 0.0306(14) Uani 1 1 d . . . C36 C 0.6273(5) 0.9746(4) 0.5057(3) 0.0362(15) Uani 1 1 d . . . H36 H 0.5882 1.0133 0.5179 0.043 Uiso 1 1 calc R . . C37 C 0.5986(5) 0.9021(4) 0.5108(3) 0.0353(15) Uani 1 1 d . . . H37 H 0.5403 0.8915 0.5271 0.042 Uiso 1 1 calc R . . C38 C 0.6558(4) 0.8437(3) 0.4920(3) 0.0268(12) Uani 1 1 d . . . H38 H 0.6346 0.7945 0.4949 0.032 Uiso 1 1 calc R . . C39 C 0.7412(4) 0.8574(3) 0.4697(2) 0.0230(11) Uani 1 1 d . . . C40 C 0.7704(4) 0.9315(3) 0.4663(3) 0.0249(12) Uani 1 1 d . . . C41 C 0.8599(4) 0.9463(3) 0.4458(2) 0.0225(11) Uani 1 1 d . . . C42 C 0.6161(4) 0.9018(3) 0.3425(3) 0.0300(13) Uani 1 1 d . . . H42 H 0.5767 0.8630 0.3542 0.036 Uiso 1 1 calc R . . C43 C 0.5822(5) 0.9739(4) 0.3420(3) 0.0402(17) Uani 1 1 d . . . H43 H 0.5204 0.9838 0.3531 0.048 Uiso 1 1 calc R . . C44 C 0.6397(6) 1.0308(4) 0.3254(3) 0.0429(18) Uani 1 1 d . . . H44 H 0.6181 1.0801 0.3257 0.051 Uiso 1 1 calc R . . C45 C 0.7293(5) 1.0149(3) 0.3082(3) 0.0374(16) Uani 1 1 d . . . C46 C 0.7961(6) 1.0688(4) 0.2911(3) 0.046(2) Uani 1 1 d . . . H46 H 0.7802 1.1193 0.2928 0.056 Uiso 1 1 calc R . . C47 C 0.8804(6) 1.0498(4) 0.2728(3) 0.0430(19) Uani 1 1 d . . . H47 H 0.9219 1.0870 0.2608 0.052 Uiso 1 1 calc R . . C48 C 0.9088(5) 0.9747(4) 0.2709(3) 0.0388(17) Uani 1 1 d . . . C49 C 0.9965(5) 0.9508(4) 0.2520(3) 0.0385(16) Uani 1 1 d . . . H49 H 1.0406 0.9855 0.2392 0.046 Uiso 1 1 calc R . . C50 C 1.0174(5) 0.8774(4) 0.2521(3) 0.0331(14) Uani 1 1 d . . . H50 H 1.0751 0.8618 0.2374 0.040 Uiso 1 1 calc R . . C51 C 0.9556(4) 0.8244(3) 0.2735(3) 0.0275(12) Uani 1 1 d . . . H51 H 0.9732 0.7741 0.2742 0.033 Uiso 1 1 calc R . 3 C52 C 0.8703(4) 0.8448(3) 0.2933(3) 0.0237(11) Uani 1 1 d . . . C53 C 0.8472(5) 0.9201(3) 0.2907(3) 0.0275(13) Uani 1 1 d . . . C54 C 0.7574(4) 0.9412(3) 0.3088(3) 0.0266(13) Uani 1 1 d . . . 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 Cl1 0.071(3) 0.094(4) 0.155(5) -0.056(3) 0.054(3) -0.035(3) Cl2 0.074(2) 0.0486(19) 0.093(3) -0.0164(18) 0.001(2) 0.0056(17) Cl3 0.0351(17) 0.166(5) 0.111(4) -0.104(4) 0.027(2) -0.022(2) Cl4 0.0397(19) 0.190(5) 0.072(3) 0.047(3) 0.0069(18) 0.003(3) Cl5 0.095(4) 0.044(2) 0.264(8) 0.014(3) 0.067(4) 0.018(2) Cl6 0.134(5) 0.133(5) 0.128(5) -0.025(4) 0.050(4) 0.042(4) Pt1 0.02080(11) 0.01432(11) 0.01453(10) -0.00138(7) -0.00215(8) -0.00059(7) Pt2 0.02327(12) 0.01464(11) 0.01548(11) -0.00112(7) -0.00360(8) -0.00029(7) S1 0.0291(7) 0.0178(6) 0.0179(6) -0.0036(5) -0.0036(5) 0.0023(5) S2 0.0277(7) 0.0204(7) 0.0197(6) 0.0005(5) -0.0020(5) -0.0048(5) S3 0.0257(7) 0.0277(7) 0.0162(6) 0.0003(5) -0.0010(5) 0.0000(5) S4 0.0313(8) 0.0247(7) 0.0192(6) -0.0027(5) -0.0050(6) -0.0005(6) O1 0.027(2) 0.032(2) 0.027(2) -0.0064(18) -0.0020(17) 0.0085(18) O2 0.027(2) 0.027(2) 0.024(2) -0.0070(16) 0.0007(16) -0.0081(17) O3 0.042(3) 0.057(3) 0.038(3) 0.009(2) 0.006(2) -0.007(2) O4 0.044(3) 0.032(2) 0.024(2) -0.0013(18) 0.0002(19) -0.003(2) N1 0.024(2) 0.018(2) 0.019(2) 0.0000(17) -0.0025(18) 0.0002(18) N2 0.019(2) 0.023(2) 0.021(2) -0.0039(18) -0.0031(18) -0.0021(18) N3 0.021(2) 0.029(3) 0.023(2) -0.0036(19) 0.0023(19) 0.0003(19) N4 0.042(3) 0.045(3) 0.025(3) 0.003(2) 0.004(2) 0.012(3) N6 0.033(3) 0.018(2) 0.020(2) -0.0020(18) -0.012(2) 0.0027(19) N5 0.030(3) 0.017(2) 0.014(2) -0.0008(16) -0.0050(18) -0.0031(18) C1 0.027(3) 0.018(3) 0.017(2) 0.001(2) 0.003(2) 0.003(2) C2 0.024(3) 0.026(3) 0.023(3) 0.002(2) 0.001(2) 0.005(2) C3 0.029(3) 0.040(4) 0.024(3) -0.009(3) -0.002(2) 0.000(3) C4 0.024(3) 0.086(6) 0.032(4) -0.006(4) -0.008(3) 0.017(4) C5 0.034(4) 0.095(7) 0.043(4) -0.018(4) -0.012(3) 0.029(4) C6 0.037(4) 0.072(6) 0.038(4) -0.019(4) -0.006(3) 0.026(4) C7 0.031(3) 0.039(4) 0.025(3) -0.005(3) -0.001(2) 0.006(3) C8 0.024(3) 0.021(3) 0.021(3) -0.005(2) 0.000(2) -0.005(2) C9 0.025(3) 0.028(3) 0.023(3) -0.010(2) -0.001(2) -0.001(2) C10 0.028(3) 0.038(3) 0.030(3) -0.010(3) 0.000(3) 0.002(3) C11 0.026(3) 0.058(5) 0.033(3) -0.012(3) -0.006(3) -0.002(3) C12 0.031(3) 0.053(4) 0.033(3) -0.014(3) 0.002(3) -0.008(3) C13 0.031(3) 0.041(4) 0.035(3) -0.009(3) 0.008(3) -0.010(3) C14 0.030(3) 0.032(3) 0.023(3) -0.009(2) 0.001(2) 0.000(2) C15 0.031(3) 0.049(4) 0.014(3) 0.002(3) 0.000(2) 0.001(3) C16 0.027(3) 0.066(5) 0.017(3) -0.008(3) -0.003(2) 0.008(3) C17 0.044(4) 0.087(7) 0.040(4) -0.029(4) -0.016(3) 0.025(4) C18 0.061(6) 0.162(12) 0.036(5) -0.043(6) -0.011(4) 0.066(7) C19 0.051(6) 0.178(14) 0.033(5) 0.014(7) 0.007(4) 0.047(8) C20 0.042(5) 0.124(9) 0.046(5) 0.036(5) 0.015(4) 0.007(5) C21 0.033(4) 0.062(5) 0.021(3) 0.009(3) 0.000(3) 0.008(3) C22 0.034(3) 0.030(3) 0.021(3) -0.004(2) -0.008(2) 0.000(2) C23 0.043(4) 0.062(5) 0.025(3) 0.003(3) 0.007(3) 0.010(3) C24 0.088(7) 0.075(7) 0.060(6) 0.013(5) 0.039(5) 0.028(6) C25 0.091(8) 0.107(9) 0.065(6) 0.037(6) 0.055(6) 0.032(7) C26 0.062(6) 0.101(8) 0.053(5) 0.036(5) 0.022(5) -0.002(6) C27 0.051(5) 0.063(5) 0.031(4) 0.004(3) -0.007(3) -0.003(4) C28 0.038(4) 0.052(4) 0.020(3) 0.006(3) -0.002(3) -0.005(3) C29 0.030(3) 0.028(3) 0.017(3) 0.003(2) -0.006(2) -0.005(2) C30 0.034(3) 0.031(3) 0.021(3) 0.002(2) -0.005(2) -0.015(3) C31 0.051(4) 0.021(3) 0.028(3) 0.005(2) -0.016(3) -0.008(3) C32 0.041(4) 0.019(3) 0.023(3) -0.001(2) -0.013(3) -0.004(2) C33 0.054(4) 0.010(3) 0.031(3) -0.002(2) -0.015(3) 0.000(2) C34 0.052(4) 0.021(3) 0.033(3) -0.007(2) -0.011(3) 0.011(3) C35 0.041(4) 0.024(3) 0.024(3) -0.006(2) -0.011(3) 0.007(3) C36 0.039(4) 0.038(4) 0.030(3) -0.008(3) -0.005(3) 0.015(3) C37 0.030(3) 0.046(4) 0.030(3) -0.010(3) -0.001(3) 0.010(3) C38 0.030(3) 0.028(3) 0.021(3) -0.001(2) -0.001(2) 0.004(2) C39 0.027(3) 0.023(3) 0.018(2) -0.003(2) -0.005(2) 0.006(2) C40 0.034(3) 0.021(3) 0.018(3) -0.005(2) -0.006(2) 0.002(2) C41 0.037(3) 0.015(3) 0.014(2) -0.0018(19) -0.008(2) 0.003(2) C42 0.032(3) 0.029(3) 0.027(3) -0.007(2) -0.011(3) 0.007(3) C43 0.044(4) 0.042(4) 0.031(3) -0.007(3) -0.017(3) 0.020(3) C44 0.059(5) 0.026(3) 0.039(4) -0.002(3) -0.023(3) 0.018(3) C45 0.055(4) 0.021(3) 0.032(3) -0.001(2) -0.023(3) 0.005(3) C46 0.078(6) 0.020(3) 0.035(4) 0.009(3) -0.030(4) -0.002(3) C47 0.072(5) 0.026(3) 0.027(3) 0.011(3) -0.015(3) -0.015(3) C48 0.060(5) 0.030(3) 0.023(3) 0.010(3) -0.015(3) -0.018(3) C49 0.048(4) 0.044(4) 0.021(3) 0.011(3) -0.006(3) -0.021(3) C50 0.038(4) 0.042(4) 0.019(3) 0.000(3) 0.001(3) -0.008(3) C51 0.036(3) 0.029(3) 0.017(3) 0.001(2) -0.002(2) -0.004(3) C52 0.030(3) 0.022(3) 0.018(3) 0.000(2) -0.004(2) -0.005(2) C53 0.040(3) 0.022(3) 0.018(3) 0.005(2) -0.010(2) -0.003(2) C54 0.041(3) 0.015(3) 0.021(3) 0.001(2) -0.014(2) -0.001(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 C1X Cl2X 1.735(18) . ? C1X Cl1X 1.761(18) . ? C1X H1X1 0.9900 . ? C1X H1X2 0.9900 . ? C2X Cl4X 1.677(19) . ? C2X Cl3X 1.724(19) . ? C2X H2X1 0.9900 . ? C2X H2X2 0.9900 . ? C3X Cl6X 1.76(2) . ? C3X Cl5X 1.77(2) . ? C3X H3X1 0.9900 . ? C3X H3X2 0.9900 . ? Cl5X Cl5X 2.26(3) 3_675 ? C1S Cl1 1.603(14) . ? C1S Cl2 1.702(13) . ? C1S H1S1 0.9900 . ? C1S H1S2 0.9900 . ? C2S Cl3 1.649(14) . ? C2S Cl4 1.701(15) . ? C2S H2S1 0.9900 . ? C2S H2S2 0.9900 . ? C3S Cl5 1.824(18) . ? C3S Cl6 1.837(19) . ? C3S H3S1 0.9900 . ? C3S H3S2 0.9900 . ? Pt4 O1 2.103(9) . ? Pt4 C19 2.209(15) 4_675 ? Pt4 C1 2.495(10) . ? Pt4 C20 2.527(11) 4_675 ? Pt4 C51 2.558(10) . ? Pt4 Pt3 2.687(11) . ? Pt3 C7 1.385(10) . ? Pt3 C2 1.485(10) . ? Pt3 C6 1.788(11) . ? Pt3 C3 1.881(10) . ? Pt3 C5 2.067(11) . ? Pt3 C4 2.119(11) . ? Pt3 O1 2.471(9) . ? Pt1 C39 2.011(5) . ? Pt1 N5 2.065(5) . ? Pt1 N1 2.150(5) . ? Pt1 S2 2.3039(14) . ? Pt1 S3 2.4835(14) . ? Pt1 Pt2 2.6923(3) . ? Pt2 C52 2.015(6) . ? Pt2 N6 2.059(5) . ? Pt2 N2 2.160(5) . ? Pt2 S1 2.3094(14) . ? Pt2 S4 2.4660(14) . ? S1 C1 1.698(6) . ? S2 C8 1.708(6) . ? S3 C15 1.700(6) . ? S4 C22 1.697(7) . ? O1 C1 1.368(6) . ? O1 C7 1.388(7) . ? O2 C8 1.356(7) . ? O2 C14 1.391(7) . ? O3 C15 1.338(8) . ? O3 C21 1.390(9) . ? O4 C28 1.366(8) . ? O4 C22 1.396(7) . ? N1 C1 1.308(7) . ? N1 C2 1.405(7) . ? N2 C8 1.309(7) . ? N2 C9 1.409(7) . ? N3 C15 1.341(8) . ? N3 C16 1.385(8) . ? N4 C22 1.288(8) . ? N4 C23 1.379(9) . ? N6 C42 1.326(8) . ? N6 C54 1.354(8) . ? N5 C29 1.351(8) . ? N5 C41 1.357(7) . ? C2 C7 1.382(8) . ? C2 C3 1.388(8) . ? C3 C4 1.386(9) . ? C3 H3 0.9500 . ? C4 C5 1.405(11) . ? C4 H4 0.9500 . ? C5 C6 1.389(10) . ? C5 H5 0.9500 . ? C6 C7 1.385(9) . ? C6 H6 0.9500 . ? C9 C14 1.369(9) . ? C9 C10 1.388(9) . ? C10 C11 1.386(9) . ? C10 H10 0.9500 . ? C11 C12 1.384(10) . ? C11 H11 0.9500 . ? C12 C13 1.397(10) . ? C12 H12 0.9500 . ? C13 C14 1.362(9) . ? C13 H13 0.9500 . ? C16 C17 1.374(10) . ? C16 C21 1.386(11) . ? C17 C18 1.423(15) . ? C17 H17 0.9500 . ? C18 C19 1.395(17) . ? C18 H18 0.9500 . ? C19 C20 1.375(16) . ? C19 Pt4 2.209(15) 4_576 ? C19 H19 0.9500 . ? C20 C21 1.371(10) . ? C20 Pt4 2.527(11) 4_576 ? C20 H20 0.9500 . ? C23 C28 1.390(10) . ? C23 C24 1.401(11) . ? C24 C25 1.345(14) . ? C24 H24 0.9500 . ? C25 C26 1.374(15) . ? C25 H25 0.9500 . ? C26 C27 1.379(12) . ? C26 H26 0.9500 . ? C27 C28 1.415(10) . ? C27 H27 0.9500 . ? C29 C30 1.399(8) . ? C29 H29 0.9500 . ? C30 C31 1.362(9) . ? C30 H30 0.9500 . ? C31 C32 1.397(10) . ? C31 H31 0.9500 . ? C32 C41 1.410(8) . ? C32 C33 1.440(9) . ? C33 C34 1.354(10) . ? C33 H33 0.9500 . ? C34 C35 1.451(9) . ? C34 H34 0.9500 . ? C35 C36 1.392(10) . ? C35 C40 1.411(8) . ? C36 C37 1.390(10) . ? C36 H36 0.9500 . ? C37 C38 1.420(8) . ? C37 H37 0.9500 . ? C38 C39 1.370(8) . ? C38 H38 0.9500 . ? C39 C40 1.416(8) . ? C40 C41 1.413(8) . ? C42 C43 1.400(9) . ? C42 H42 0.9500 . ? C43 C44 1.388(11) . ? C43 H43 0.9500 . ? C44 C45 1.391(11) . ? C44 H44 0.9500 . ? C45 C54 1.401(8) . ? C45 C46 1.438(11) . ? C46 C47 1.342(12) . ? C46 H46 0.9500 . ? C47 C48 1.429(10) . ? C47 H47 0.9500 . ? C48 C53 1.416(9) . ? C48 C49 1.417(11) . ? C49 C50 1.370(10) . ? C49 H49 0.9500 . ? C50 C51 1.410(9) . ? C50 H50 0.9500 . ? C51 C52 1.374(8) . ? C51 H51 0.9500 . ? C52 C53 1.412(8) . ? C53 C54 1.424(9) . ? 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 Cl2X C1X Cl1X 104.9(12) . . ? Cl2X C1X H1X1 110.8 . . ? Cl1X C1X H1X1 110.8 . . ? Cl2X C1X H1X2 110.8 . . ? Cl1X C1X H1X2 110.8 . . ? H1X1 C1X H1X2 108.8 . . ? Cl4X C2X Cl3X 109.8(15) . . ? Cl4X C2X H2X1 109.7 . . ? Cl3X C2X H2X1 109.7 . . ? Cl4X C2X H2X2 109.7 . . ? Cl3X C2X H2X2 109.7 . . ? H2X1 C2X H2X2 108.2 . . ? Cl6X C3X Cl5X 105.3(15) . . ? Cl6X C3X H3X1 110.7 . . ? Cl5X C3X H3X1 110.7 . . ? Cl6X C3X H3X2 110.7 . . ? Cl5X C3X H3X2 110.7 . . ? H3X1 C3X H3X2 108.8 . . ? C3X Cl5X Cl5X 153(2) . 3_675 ? Cl1 C1S Cl2 109.3(10) . . ? Cl1 C1S H1S1 109.8 . . ? Cl2 C1S H1S1 109.8 . . ? Cl1 C1S H1S2 109.8 . . ? Cl2 C1S H1S2 109.8 . . ? H1S1 C1S H1S2 108.3 . . ? Cl3 C2S Cl4 117.1(11) . . ? Cl3 C2S H2S1 108.0 . . ? Cl4 C2S H2S1 108.0 . . ? Cl3 C2S H2S2 108.0 . . ? Cl4 C2S H2S2 108.0 . . ? H2S1 C2S H2S2 107.3 . . ? Cl5 C3S Cl6 112.4(13) . . ? Cl5 C3S H3S1 109.1 . . ? Cl6 C3S H3S1 109.1 . . ? Cl5 C3S H3S2 109.1 . . ? Cl6 C3S H3S2 109.1 . . ? H3S1 C3S H3S2 107.9 . . ? O1 Pt4 C19 100.3(5) . 4_675 ? O1 Pt4 C1 33.3(2) . . ? C19 Pt4 C1 124.0(5) 4_675 . ? O1 Pt4 C20 132.8(5) . 4_675 ? C19 Pt4 C20 32.9(4) 4_675 4_675 ? C1 Pt4 C20 154.0(5) . 4_675 ? O1 Pt4 C51 115.3(4) . . ? C19 Pt4 C51 128.1(5) 4_675 . ? C1 Pt4 C51 82.0(3) . . ? C20 Pt4 C51 105.5(4) 4_675 . ? O1 Pt4 Pt3 60.7(3) . . ? C19 Pt4 Pt3 125.5(5) 4_675 . ? C1 Pt4 Pt3 68.7(3) . . ? C20 Pt4 Pt3 130.1(4) 4_675 . ? C51 Pt4 Pt3 105.1(3) . . ? C7 Pt3 C2 57.5(5) . . ? C7 Pt3 C6 49.8(4) . . ? C2 Pt3 C6 96.5(5) . . ? C7 Pt3 C3 93.2(5) . . ? C2 Pt3 C3 46.9(4) . . ? C6 Pt3 C3 102.5(5) . . ? C7 Pt3 C5 82.4(5) . . ? C2 Pt3 C5 100.0(5) . . ? C6 Pt3 C5 41.5(4) . . ? C3 Pt3 C5 75.5(4) . . ? C7 Pt3 C4 99.9(5) . . ? C2 Pt3 C4 80.4(5) . . ? C6 Pt3 C4 77.3(4) . . ? C3 Pt3 C4 40.0(3) . . ? C5 Pt3 C4 39.2(3) . . ? C7 Pt3 O1 27.0(3) . . ? C2 Pt3 O1 63.6(4) . . ? C6 Pt3 O1 69.1(4) . . ? C3 Pt3 O1 108.8(4) . . ? C5 Pt3 O1 107.4(4) . . ? C4 Pt3 O1 126.0(4) . . ? C7 Pt3 Pt4 73.6(5) . . ? C2 Pt3 Pt4 97.8(5) . . ? C6 Pt3 Pt4 96.2(4) . . ? C3 Pt3 Pt4 141.3(5) . . ? C5 Pt3 Pt4 135.5(5) . . ? C4 Pt3 Pt4 173.0(5) . . ? O1 Pt3 Pt4 47.9(3) . . ? C39 Pt1 N5 81.7(2) . . ? C39 Pt1 N1 176.2(2) . . ? N5 Pt1 N1 94.75(18) . . ? C39 Pt1 S2 95.10(17) . . ? N5 Pt1 S2 175.43(13) . . ? N1 Pt1 S2 88.49(13) . . ? C39 Pt1 S3 90.81(15) . . ? N5 Pt1 S3 91.43(12) . . ? N1 Pt1 S3 90.56(12) . . ? S2 Pt1 S3 85.31(5) . . ? C39 Pt1 Pt2 92.24(15) . . ? N5 Pt1 Pt2 94.18(12) . . ? N1 Pt1 Pt2 86.72(12) . . ? S2 Pt1 Pt2 89.22(3) . . ? S3 Pt1 Pt2 173.95(3) . . ? C52 Pt2 N6 82.2(2) . . ? C52 Pt2 N2 177.7(2) . . ? N6 Pt2 N2 95.67(19) . . ? C52 Pt2 S1 93.50(17) . . ? N6 Pt2 S1 173.98(14) . . ? N2 Pt2 S1 88.68(13) . . ? C52 Pt2 S4 91.08(16) . . ? N6 Pt2 S4 89.03(13) . . ? N2 Pt2 S4 89.77(13) . . ? S1 Pt2 S4 86.83(5) . . ? C52 Pt2 Pt1 92.47(15) . . ? N6 Pt2 Pt1 95.07(12) . . ? N2 Pt2 Pt1 86.83(12) . . ? S1 Pt2 Pt1 89.31(3) . . ? S4 Pt2 Pt1 174.91(4) . . ? C1 S1 Pt2 103.33(19) . . ? C8 S2 Pt1 104.6(2) . . ? C15 S3 Pt1 104.9(2) . . ? C22 S4 Pt2 104.4(2) . . ? C1 O1 C7 104.7(4) . . ? C1 O1 Pt4 89.3(4) . . ? C7 O1 Pt4 96.8(4) . . ? C1 O1 Pt3 95.0(4) . . ? C7 O1 Pt3 26.9(4) . . ? Pt4 O1 Pt3 71.4(3) . . ? C8 O2 C14 104.6(4) . . ? C15 O3 C21 104.5(6) . . ? C28 O4 C22 103.9(5) . . ? C1 N1 C2 106.3(5) . . ? C1 N1 Pt1 119.7(4) . . ? C2 N1 Pt1 133.5(4) . . ? C8 N2 C9 105.2(5) . . ? C8 N2 Pt2 118.6(4) . . ? C9 N2 Pt2 133.6(4) . . ? C15 N3 C16 104.8(5) . . ? C22 N4 C23 105.2(6) . . ? C42 N6 C54 119.4(5) . . ? C42 N6 Pt2 127.9(4) . . ? C54 N6 Pt2 112.7(4) . . ? C29 N5 C41 119.5(5) . . ? C29 N5 Pt1 127.2(4) . . ? C41 N5 Pt1 113.4(4) . . ? N1 C1 O1 113.4(5) . . ? N1 C1 S1 130.2(4) . . ? O1 C1 S1 116.4(4) . . ? N1 C1 Pt4 108.1(4) . . ? O1 C1 Pt4 57.4(3) . . ? S1 C1 Pt4 96.5(3) . . ? C7 C2 C3 119.9(6) . . ? C7 C2 N1 107.3(5) . . ? C3 C2 N1 132.8(5) . . ? C7 C2 Pt3 57.6(5) . . ? C3 C2 Pt3 81.8(5) . . ? N1 C2 Pt3 125.6(5) . . ? C4 C3 C2 117.8(6) . . ? C4 C3 Pt3 79.3(5) . . ? C2 C3 Pt3 51.4(4) . . ? C4 C3 H3 121.1 . . ? C2 C3 H3 121.1 . . ? Pt3 C3 H3 141.7 . . ? C3 C4 C5 120.4(7) . . ? C3 C4 Pt3 60.7(4) . . ? C5 C4 Pt3 68.4(5) . . ? C3 C4 H4 119.8 . . ? C5 C4 H4 119.8 . . ? Pt3 C4 H4 149.7 . . ? C6 C5 C4 122.9(7) . . ? C6 C5 Pt3 58.4(5) . . ? C4 C5 Pt3 72.4(5) . . ? C6 C5 H5 118.6 . . ? C4 C5 H5 118.6 . . ? Pt3 C5 H5 149.7 . . ? C7 C6 C5 114.3(6) . . ? C7 C6 Pt3 49.8(5) . . ? C5 C6 Pt3 80.1(6) . . ? C7 C6 H6 122.8 . . ? C5 C6 H6 122.8 . . ? Pt3 C6 H6 138.9 . . ? C2 C7 C6 124.7(6) . . ? C2 C7 Pt3 64.9(5) . . ? C6 C7 Pt3 80.4(6) . . ? C2 C7 O1 108.4(5) . . ? C6 C7 O1 127.0(6) . . ? Pt3 C7 O1 126.1(6) . . ? N2 C8 O2 114.1(5) . . ? N2 C8 S2 129.5(4) . . ? O2 C8 S2 116.4(4) . . ? C14 C9 C10 119.8(6) . . ? C14 C9 N2 107.9(5) . . ? C10 C9 N2 132.2(6) . . ? C11 C10 C9 116.6(7) . . ? C11 C10 H10 121.7 . . ? C9 C10 H10 121.7 . . ? C12 C11 C10 122.3(7) . . ? C12 C11 H11 118.8 . . ? C10 C11 H11 118.8 . . ? C11 C12 C13 120.8(6) . . ? C11 C12 H12 119.6 . . ? C13 C12 H12 119.6 . . ? C14 C13 C12 115.4(6) . . ? C14 C13 H13 122.3 . . ? C12 C13 H13 122.3 . . ? C13 C14 C9 124.9(6) . . ? C13 C14 O2 126.9(6) . . ? C9 C14 O2 108.2(5) . . ? O3 C15 N3 114.4(6) . . ? O3 C15 S3 123.4(5) . . ? N3 C15 S3 122.2(5) . . ? C17 C16 N3 128.4(8) . . ? C17 C16 C21 123.6(7) . . ? N3 C16 C21 108.0(6) . . ? C16 C17 C18 113.7(10) . . ? C16 C17 H17 123.2 . . ? C18 C17 H17 123.2 . . ? C19 C18 C17 122.4(9) . . ? C19 C18 H18 118.8 . . ? C17 C18 H18 118.8 . . ? C20 C19 C18 121.5(9) . . ? C20 C19 Pt4 86.3(8) . 4_576 ? C18 C19 Pt4 136.7(9) . 4_576 ? C20 C19 H19 119.2 . . ? C18 C19 H19 119.2 . . ? Pt4 C19 H19 47.2 4_576 . ? C21 C20 C19 116.4(11) . . ? C21 C20 Pt4 151.8(7) . 4_576 ? C19 C20 Pt4 60.8(6) . 4_576 ? C21 C20 H20 121.8 . . ? C19 C20 H20 121.8 . . ? Pt4 C20 H20 68.1 4_576 . ? C20 C21 C16 122.3(8) . . ? C20 C21 O3 129.4(9) . . ? C16 C21 O3 108.3(6) . . ? N4 C22 O4 114.2(6) . . ? N4 C22 S4 129.7(5) . . ? O4 C22 S4 116.0(4) . . ? N4 C23 C28 109.1(6) . . ? N4 C23 C24 132.5(8) . . ? C28 C23 C24 118.3(8) . . ? C25 C24 C23 117.4(9) . . ? C25 C24 H24 121.3 . . ? C23 C24 H24 121.3 . . ? C24 C25 C26 123.5(9) . . ? C24 C25 H25 118.3 . . ? C26 C25 H25 118.3 . . ? C25 C26 C27 123.0(9) . . ? C25 C26 H26 118.5 . . ? C27 C26 H26 118.5 . . ? C26 C27 C28 112.8(8) . . ? C26 C27 H27 123.6 . . ? C28 C27 H27 123.6 . . ? O4 C28 C23 107.6(6) . . ? O4 C28 C27 127.5(7) . . ? C23 C28 C27 125.0(7) . . ? N5 C29 C30 120.3(6) . . ? N5 C29 H29 119.8 . . ? C30 C29 H29 119.8 . . ? C31 C30 C29 120.8(6) . . ? C31 C30 H30 119.6 . . ? C29 C30 H30 119.6 . . ? C30 C31 C32 119.7(6) . . ? C30 C31 H31 120.1 . . ? C32 C31 H31 120.1 . . ? C31 C32 C41 117.6(6) . . ? C31 C32 C33 125.5(6) . . ? C41 C32 C33 116.9(6) . . ? C34 C33 C32 121.3(6) . . ? C34 C33 H33 119.3 . . ? C32 C33 H33 119.3 . . ? C33 C34 C35 121.7(6) . . ? C33 C34 H34 119.2 . . ? C35 C34 H34 119.2 . . ? C36 C35 C40 118.4(6) . . ? C36 C35 C34 123.7(6) . . ? C40 C35 C34 118.0(6) . . ? C37 C36 C35 120.0(6) . . ? C37 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? C36 C37 C38 120.6(6) . . ? C36 C37 H37 119.7 . . ? C38 C37 H37 119.7 . . ? C39 C38 C37 120.8(6) . . ? C39 C38 H38 119.6 . . ? C37 C38 H38 119.6 . . ? C38 C39 C40 117.8(5) . . ? C38 C39 Pt1 131.0(5) . . ? C40 C39 Pt1 111.2(4) . . ? C35 C40 C41 119.3(5) . . ? C35 C40 C39 122.4(6) . . ? C41 C40 C39 118.4(5) . . ? N5 C41 C32 122.0(6) . . ? N5 C41 C40 115.3(5) . . ? C32 C41 C40 122.7(5) . . ? N6 C42 C43 121.6(6) . . ? N6 C42 H42 119.2 . . ? C43 C42 H42 119.2 . . ? C44 C43 C42 119.4(7) . . ? C44 C43 H43 120.3 . . ? C42 C43 H43 120.3 . . ? C43 C44 C45 119.3(6) . . ? C43 C44 H44 120.3 . . ? C45 C44 H44 120.3 . . ? C44 C45 C54 117.8(7) . . ? C44 C45 C46 124.8(6) . . ? C54 C45 C46 117.4(7) . . ? C47 C46 C45 122.0(6) . . ? C47 C46 H46 119.0 . . ? C45 C46 H46 119.0 . . ? C46 C47 C48 121.2(7) . . ? C46 C47 H47 119.4 . . ? C48 C47 H47 119.4 . . ? C53 C48 C49 117.1(6) . . ? C53 C48 C47 118.6(7) . . ? C49 C48 C47 124.2(7) . . ? C50 C49 C48 119.8(6) . . ? C50 C49 H49 120.1 . . ? C48 C49 H49 120.1 . . ? C49 C50 C51 121.8(6) . . ? C49 C50 H50 119.1 . . ? C51 C50 H50 119.1 . . ? C52 C51 C50 120.7(6) . . ? C52 C51 Pt4 132.5(5) . . ? C50 C51 Pt4 105.3(5) . . ? C52 C51 H51 119.6 . . ? C50 C51 H51 119.6 . . ? Pt4 C51 H51 18.3 . . ? C51 C52 C53 117.4(5) . . ? C51 C52 Pt2 131.4(4) . . ? C53 C52 Pt2 111.2(4) . . ? C52 C53 C48 123.1(6) . . ? C52 C53 C54 117.7(5) . . ? C48 C53 C54 119.2(6) . . ? N6 C54 C45 122.5(6) . . ? N6 C54 C53 116.2(5) . . ? C45 C54 C53 121.3(6) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.298 _refine_diff_density_min -1.498 _refine_diff_density_rms 0.172 data_b392a _database_code_depnum_ccdc_archive 'CCDC 882627' #TrackingRef '- Crystals_CIF_file.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H32 N6 O4 Pt2 S4' _chemical_formula_weight 1299.24 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 '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' _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 17.731(5) _cell_length_b 17.059(5) _cell_length_c 15.670(5) _cell_angle_alpha 90.00 _cell_angle_beta 109.995(6) _cell_angle_gamma 90.00 _cell_volume 4454(2) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 2687 _cell_measurement_theta_min 2.44 _cell_measurement_theta_max 22.91 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.937 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2504 _exptl_absorpt_coefficient_mu 6.517 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2627 _exptl_absorpt_correction_T_max 0.5618 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(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 14814 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_sigmaI/netI 0.0675 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.48 _reflns_number_total 5076 _reflns_number_gt 4035 _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. Restraints in thermal parameters(ISOR of the SHEXTL program) were applied to C23 and C24. ; _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^)+(0.0682P)^2^+15.0437P] 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 5076 _refine_ls_number_parameters 298 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.0726 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1447 _refine_ls_wR_factor_gt 0.1304 _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_restrained_S_all 1.102 _refine_ls_shift/su_max 0.000 _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 Pt1 Pt 0.579732(18) 0.406382(18) 0.76849(2) 0.03032(13) Uani 1 1 d . . . S1 S 0.55614(13) 0.47529(13) 0.63185(16) 0.0379(5) Uani 1 1 d . . . S2 S 0.72238(16) 0.40242(17) 0.7895(2) 0.0605(8) Uani 1 1 d . . . O1 O 0.4727(5) 0.6074(4) 0.5986(6) 0.056(2) Uani 1 1 d . . . O2 O 0.7415(5) 0.4623(5) 0.9500(6) 0.075(2) Uani 1 1 d . . . N1 N 0.4237(4) 0.5184(4) 0.6698(5) 0.0337(16) Uani 1 1 d . . . N2 N 0.8519(6) 0.4699(6) 0.9112(7) 0.068(3) Uani 1 1 d . . . N3 N 0.6053(4) 0.3416(4) 0.8880(5) 0.0331(16) Uani 1 1 d . . . C1 C 0.4784(5) 0.5333(5) 0.6331(6) 0.0357(19) Uani 1 1 d . . . C2 C 0.4088(7) 0.6413(6) 0.6171(8) 0.056(3) Uani 1 1 d . . . C3 C 0.3810(9) 0.7188(7) 0.5983(12) 0.094(5) Uani 1 1 d . . . H3 H 0.4043 0.7553 0.5699 0.113 Uiso 1 1 calc R . . C4 C 0.3172(10) 0.7364(7) 0.6250(14) 0.112(7) Uani 1 1 d . . . H4 H 0.2919 0.7854 0.6089 0.134 Uiso 1 1 calc R . . C5 C 0.2882(7) 0.6846(7) 0.6753(10) 0.073(4) Uani 1 1 d . . . H5 H 0.2475 0.7011 0.6971 0.088 Uiso 1 1 calc R . . C6 C 0.3185(6) 0.6090(5) 0.6938(7) 0.045(2) Uani 1 1 d . . . H6 H 0.2984 0.5736 0.7267 0.054 Uiso 1 1 calc R . . C7 C 0.3793(6) 0.5880(5) 0.6619(7) 0.042(2) Uani 1 1 d . . . C8 C 0.7745(8) 0.4469(7) 0.8833(10) 0.072(4) Uani 1 1 d . . . C9 C 0.8006(6) 0.5028(7) 1.0224(8) 0.057(3) Uani 1 1 d . . . C10 C 0.7924(8) 0.5289(8) 1.1018(8) 0.070(3) Uani 1 1 d . . . H10 H 0.7440 0.5263 1.1137 0.084 Uiso 1 1 calc R . . C11 C 0.8622(9) 0.5594(10) 1.1620(10) 0.093(5) Uani 1 1 d . . . H11 H 0.8643 0.5775 1.2194 0.112 Uiso 1 1 calc R . . C12 C 0.9314(9) 0.5628(11) 1.1351(14) 0.112(6) Uani 1 1 d . . . H12 H 0.9786 0.5841 1.1766 0.134 Uiso 1 1 calc R . . C13 C 0.9338(8) 0.5391(9) 1.0588(9) 0.077(4) Uani 1 1 d . . . H13 H 0.9805 0.5456 1.0440 0.092 Uiso 1 1 calc R . . C14 C 0.8682(7) 0.5045(7) 0.9998(8) 0.058(3) Uani 1 1 d . . . C15 C 0.5808(5) 0.2980(5) 0.7186(7) 0.038(2) Uani 1 1 d . . . C16 C 0.5670(6) 0.2765(6) 0.6271(7) 0.049(2) Uani 1 1 d . . . H16 H 0.5565 0.3151 0.5817 0.058 Uiso 1 1 calc R . . C17 C 0.5690(7) 0.1983(6) 0.6054(8) 0.060(3) Uani 1 1 d . . . H17 H 0.5592 0.1848 0.5444 0.072 Uiso 1 1 calc R . . C18 C 0.5847(8) 0.1398(7) 0.6683(9) 0.068(3) Uani 1 1 d . . . H18 H 0.5827 0.0870 0.6505 0.081 Uiso 1 1 calc R . . C19 C 0.6037(7) 0.1597(7) 0.7600(9) 0.064(3) Uani 1 1 d . . . H19 H 0.6190 0.1205 0.8048 0.077 Uiso 1 1 calc R . . C20 C 0.6000(5) 0.2382(5) 0.7853(7) 0.041(2) Uani 1 1 d . . . C21 C 0.6146(5) 0.2634(5) 0.8770(7) 0.039(2) Uani 1 1 d . . . C22 C 0.6390(7) 0.2147(7) 0.9549(9) 0.068(3) Uani 1 1 d . . . H22 H 0.6486 0.1610 0.9497 0.081 Uiso 1 1 calc R . . C23 C 0.6485(7) 0.2475(7) 1.0393(9) 0.067(3) Uani 1 1 d U . . H23 H 0.6626 0.2156 1.0914 0.080 Uiso 1 1 calc R . . C24 C 0.6371(7) 0.3267(7) 1.0460(8) 0.061(3) Uani 1 1 d U . . H24 H 0.6436 0.3493 1.1027 0.074 Uiso 1 1 calc R . . C25 C 0.6166(5) 0.3719(6) 0.9704(7) 0.043(2) Uani 1 1 d . . . H25 H 0.6102 0.4262 0.9759 0.051 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 Pt1 0.02990(19) 0.0300(2) 0.0326(2) -0.00126(14) 0.01272(14) 0.00198(13) S1 0.0385(12) 0.0421(12) 0.0360(12) 0.0022(10) 0.0167(10) -0.0008(10) S2 0.0361(14) 0.0700(19) 0.075(2) 0.0080(15) 0.0188(15) 0.0050(12) O1 0.070(5) 0.038(4) 0.075(6) 0.019(3) 0.043(5) 0.008(3) O2 0.071(6) 0.080(6) 0.077(6) 0.005(5) 0.031(5) 0.002(5) N1 0.032(4) 0.033(4) 0.037(4) -0.005(3) 0.012(3) 0.000(3) N2 0.049(6) 0.072(7) 0.078(8) 0.009(6) 0.018(5) -0.009(5) N3 0.031(4) 0.032(4) 0.040(4) 0.007(3) 0.016(3) 0.007(3) C1 0.039(5) 0.035(5) 0.029(4) 0.007(4) 0.006(4) 0.002(4) C2 0.072(7) 0.036(5) 0.067(8) 0.012(5) 0.032(6) 0.010(5) C3 0.125(13) 0.043(7) 0.139(15) 0.041(8) 0.077(12) 0.022(7) C4 0.129(13) 0.040(7) 0.21(2) 0.037(9) 0.107(15) 0.038(8) C5 0.060(7) 0.049(7) 0.112(12) 0.000(7) 0.032(8) 0.019(6) C6 0.043(5) 0.044(5) 0.051(6) 0.004(4) 0.021(5) 0.007(4) C7 0.042(5) 0.033(5) 0.048(6) 0.009(4) 0.011(5) 0.009(4) C8 0.068(8) 0.070(8) 0.090(10) 0.045(7) 0.039(8) 0.025(6) C9 0.036(5) 0.070(7) 0.060(7) 0.008(6) 0.009(5) -0.005(5) C10 0.078(9) 0.089(9) 0.051(7) -0.014(7) 0.032(7) -0.015(7) C11 0.075(10) 0.135(13) 0.065(9) -0.012(9) 0.018(8) -0.014(9) C12 0.054(9) 0.144(16) 0.113(16) 0.009(13) -0.002(10) -0.020(9) C13 0.051(7) 0.111(12) 0.054(8) 0.002(8) 0.000(6) -0.010(7) C14 0.052(7) 0.064(7) 0.054(7) 0.003(6) 0.012(6) -0.011(5) C15 0.039(5) 0.030(5) 0.052(6) -0.001(4) 0.024(5) 0.002(4) C16 0.058(6) 0.042(5) 0.055(6) -0.012(5) 0.031(5) 0.003(5) C17 0.074(8) 0.053(7) 0.062(8) -0.012(6) 0.036(7) -0.007(6) C18 0.090(9) 0.042(6) 0.086(10) -0.021(6) 0.050(8) 0.002(6) C19 0.064(7) 0.050(7) 0.096(10) 0.014(6) 0.049(7) 0.007(5) C20 0.037(5) 0.034(5) 0.056(6) -0.006(4) 0.021(5) 0.000(4) C21 0.045(5) 0.023(4) 0.052(6) 0.010(4) 0.021(5) 0.012(4) C22 0.078(8) 0.046(6) 0.080(9) 0.032(6) 0.028(7) 0.028(6) C23 0.067(3) 0.067(3) 0.066(3) 0.0005(10) 0.0226(14) 0.0005(10) C24 0.061(3) 0.062(3) 0.061(3) 0.0001(10) 0.0210(14) 0.0005(10) C25 0.036(5) 0.048(5) 0.044(6) 0.009(5) 0.013(4) 0.012(4) _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 Pt1 C15 2.011(8) . ? Pt1 N3 2.087(7) . ? Pt1 N1 2.151(7) 2_656 ? Pt1 S1 2.351(2) . ? Pt1 S2 2.437(3) . ? Pt1 Pt1 2.6852(10) 2_656 ? S1 C1 1.702(9) . ? S2 C8 1.630(16) . ? O1 C1 1.365(10) . ? O1 C2 1.388(12) . ? O2 C8 1.386(14) . ? O2 C9 1.432(14) . ? N1 C1 1.310(10) . ? N1 C7 1.407(10) . ? N1 Pt1 2.151(7) 2_656 ? N2 C8 1.349(15) . ? N2 C14 1.444(15) . ? N3 C25 1.341(12) . ? N3 C21 1.361(10) . ? C2 C7 1.359(13) . ? C2 C3 1.406(15) . ? C3 C4 1.367(18) . ? C4 C5 1.394(18) . ? C5 C6 1.389(13) . ? C6 C7 1.381(13) . ? C9 C14 1.361(14) . ? C9 C10 1.375(15) . ? C10 C11 1.375(18) . ? C11 C12 1.43(2) . ? C12 C13 1.28(2) . ? C13 C14 1.350(16) . ? C15 C20 1.416(13) . ? C15 C16 1.418(13) . ? C16 C17 1.380(14) . ? C17 C18 1.364(17) . ? C18 C19 1.402(17) . ? C19 C20 1.403(14) . ? C20 C21 1.437(13) . ? C21 C22 1.417(14) . ? C22 C23 1.392(17) . ? C23 C24 1.376(16) . ? C24 C25 1.355(14) . ? 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 C15 Pt1 N3 80.4(3) . . ? C15 Pt1 N1 175.6(3) . 2_656 ? N3 Pt1 N1 95.6(3) . 2_656 ? C15 Pt1 S1 97.4(3) . . ? N3 Pt1 S1 176.87(18) . . ? N1 Pt1 S1 86.66(19) 2_656 . ? C15 Pt1 S2 83.1(3) . . ? N3 Pt1 S2 88.11(19) . . ? N1 Pt1 S2 98.72(19) 2_656 . ? S1 Pt1 S2 89.43(9) . . ? C15 Pt1 Pt1 93.8(2) . 2_656 ? N3 Pt1 Pt1 94.79(18) . 2_656 ? N1 Pt1 Pt1 84.68(18) 2_656 2_656 ? S1 Pt1 Pt1 87.54(5) . 2_656 ? S2 Pt1 Pt1 175.31(8) . 2_656 ? C1 S1 Pt1 99.9(3) . . ? C8 S2 Pt1 110.5(4) . . ? C1 O1 C2 105.0(7) . . ? C8 O2 C9 107.9(10) . . ? C1 N1 C7 105.9(7) . . ? C1 N1 Pt1 120.6(6) . 2_656 ? C7 N1 Pt1 133.5(6) . 2_656 ? C8 N2 C14 106.1(10) . . ? C25 N3 C21 121.1(8) . . ? C25 N3 Pt1 125.0(6) . . ? C21 N3 Pt1 113.8(6) . . ? N1 C1 O1 112.8(7) . . ? N1 C1 S1 128.0(7) . . ? O1 C1 S1 119.0(6) . . ? C7 C2 O1 108.3(8) . . ? C7 C2 C3 124.6(10) . . ? O1 C2 C3 127.0(10) . . ? C4 C3 C2 114.3(11) . . ? C3 C4 C5 122.5(11) . . ? C6 C5 C4 121.1(11) . . ? C7 C6 C5 117.3(10) . . ? C2 C7 C6 120.0(8) . . ? C2 C7 N1 107.9(8) . . ? C6 C7 N1 132.1(8) . . ? N2 C8 O2 110.2(13) . . ? N2 C8 S2 128.9(10) . . ? O2 C8 S2 120.9(10) . . ? C14 C9 C10 127.1(12) . . ? C14 C9 O2 105.9(10) . . ? C10 C9 O2 126.8(10) . . ? C9 C10 C11 113.2(12) . . ? C10 C11 C12 118.4(14) . . ? C13 C12 C11 124.8(16) . . ? C12 C13 C14 118.9(14) . . ? C13 C14 C9 117.4(12) . . ? C13 C14 N2 132.8(12) . . ? C9 C14 N2 109.7(10) . . ? C20 C15 C16 118.4(8) . . ? C20 C15 Pt1 114.1(7) . . ? C16 C15 Pt1 127.5(7) . . ? C17 C16 C15 119.3(10) . . ? C18 C17 C16 123.1(11) . . ? C17 C18 C19 118.8(10) . . ? C18 C19 C20 120.2(11) . . ? C19 C20 C15 120.1(10) . . ? C19 C20 C21 123.9(9) . . ? C15 C20 C21 116.0(8) . . ? N3 C21 C22 118.7(10) . . ? N3 C21 C20 115.6(8) . . ? C22 C21 C20 125.7(9) . . ? C23 C22 C21 119.0(11) . . ? C24 C23 C22 119.5(12) . . ? C25 C24 C23 119.7(12) . . ? N3 C25 C24 121.9(10) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.357 _refine_diff_density_min -2.498 _refine_diff_density_rms 0.256 #===end data_c091r _database_code_depnum_ccdc_archive 'CCDC 882628' #TrackingRef '- Crystals_CIF_file.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52.36 H31.68 Cl4.76 N5.56 O3.56 Pt2 S3.56' _chemical_formula_weight 1463.36 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' Pt Pt -1.7033 8.3905 '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)/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 15.2972(11) _cell_length_b 14.0052(10) _cell_length_c 22.8163(17) _cell_angle_alpha 90.00 _cell_angle_beta 92.0850(10) _cell_angle_gamma 90.00 _cell_volume 4884.9(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6400 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 26.97 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 'Not Measured' _exptl_crystal_density_diffrn 1.990 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2818 _exptl_absorpt_coefficient_mu 6.184 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.3038 _exptl_absorpt_correction_T_max 0.4312 _exptl_absorpt_process_details 'Sadabs, (Sheldrick 2008)' _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34500 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_sigmaI/netI 0.0546 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 27.50 _reflns_number_total 11208 _reflns_number_gt 9125 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _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. Initial refinement result showed that the two axial S containing ligand anions were disordered. The disorder appeared to be due to partial replacement by CHCl3.Cl-, where the CHCl3 is needed for space filling purpose. Free variable refinement indicated about 22% being replaced. Final refinement with this scheme resulted in very good R values with R1=0.0379 and wR2=0.0943. Restraints in bond distances and thermal parameters were applied to some atoms of the disordered parts. The restraints were introduced to ensure that the geometry of these parts were not distorted and to achieve better least-squares convergence as well as lower R values. A total of 43 restraints were used with instructions DFIX, EADP and ISOR of the SHELXTL programs. ; _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^)+(0.0449P)^2^+4.5063P] 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 11208 _refine_ls_number_parameters 662 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0515 _refine_ls_R_factor_gt 0.0379 _refine_ls_wR_factor_ref 0.0943 _refine_ls_wR_factor_gt 0.0890 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.002 _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 C1X C 0.447(2) -0.349(2) 0.0959(10) 0.100 Uiso 0.220(4) 1 d PD A 2 H1X H 0.3970 -0.3036 0.0896 0.120 Uiso 0.220(4) 1 calc PR A 2 Cl4 Cl 0.5381(12) -0.2856(11) 0.1245(7) 0.107(6) Uani 0.220(4) 1 d PDU A 2 Cl5 Cl 0.4656(13) -0.4097(15) 0.0307(7) 0.132(7) Uani 0.220(4) 1 d PDU A 2 Cl6 Cl 0.4166(11) -0.4414(15) 0.1417(8) 0.110(6) Uani 0.220(4) 1 d PDU A 2 C2X C 0.1660(16) 0.091(2) 0.4526(12) 0.100 Uiso 0.220(4) 1 d PD A 2 H2X H 0.1858 0.0313 0.4325 0.120 Uiso 0.220(4) 1 calc PR A 2 Cl7 Cl 0.1359(15) 0.0713(15) 0.5242(10) 0.152(8) Uani 0.220(4) 1 d PDU A 2 Cl8 Cl 0.2490(9) 0.1797(14) 0.4601(7) 0.119(6) Uani 0.220(4) 1 d PDU A 2 Cl9 Cl 0.0792(12) 0.1498(19) 0.4144(9) 0.169(9) Uani 0.220(4) 1 d PDU A 2 Cl1S Cl 0.0825(13) -0.178(2) 0.4422(14) 0.042(5) Uani 0.220(4) 1 d P A 2 Cl2S Cl 0.384(3) -0.501(3) 0.293(2) 0.027(7) Uani 0.220(4) 1 d PD A 2 C15 C 0.1000(6) -0.0830(6) 0.4558(4) 0.036(2) Uani 0.780(4) 1 d P A 1 C16 C 0.1285(5) 0.0638(4) 0.4461(3) 0.0565(13) Uani 0.780(4) 1 d PG A 1 C17 C 0.1416(5) 0.1579(4) 0.4292(2) 0.0565(13) Uani 0.780(4) 1 d PG A 1 H17 H 0.1158 0.1808 0.3934 0.068 Uiso 0.780(4) 1 calc PR A 1 C18 C 0.1926(6) 0.2184(3) 0.4646(3) 0.0565(13) Uani 0.780(4) 1 d PG A 1 H18 H 0.2016 0.2827 0.4530 0.068 Uiso 0.780(4) 1 calc PR A 1 C19 C 0.2304(5) 0.1848(4) 0.5169(3) 0.0565(13) Uani 0.780(4) 1 d PG A 1 H19 H 0.2652 0.2262 0.5411 0.068 Uiso 0.780(4) 1 calc PR A 1 C20 C 0.2172(5) 0.0908(4) 0.5339(2) 0.0565(13) Uani 0.780(4) 1 d PG A 1 H20 H 0.2430 0.0678 0.5697 0.068 Uiso 0.780(4) 1 calc PR A 1 C21 C 0.1663(5) 0.0302(3) 0.4985(3) 0.0565(13) Uani 0.780(4) 1 d PG A 1 N3 N 0.0862(5) -0.0095(5) 0.4194(3) 0.0379(18) Uani 0.780(4) 1 d P A 1 O3 O 0.1482(5) -0.0628(5) 0.5038(3) 0.0531(19) Uani 0.780(4) 1 d P A 1 S3 S 0.0586(4) -0.1950(5) 0.4428(4) 0.0295(10) Uani 0.780(4) 1 d P A 1 C22 C 0.4138(6) -0.4727(6) 0.2307(4) 0.040(2) Uani 0.780(4) 1 d P A 1 C23 C 0.4215(6) -0.4550(6) 0.1370(3) 0.0538(13) Uani 0.780(4) 1 d PG A 1 C24 C 0.4156(5) -0.4597(6) 0.0762(3) 0.0538(13) Uani 0.780(4) 1 d PG A 1 H24 H 0.3781 -0.5052 0.0573 0.065 Uiso 0.780(4) 1 calc PR A 1 C25 C 0.4644(6) -0.3977(6) 0.0429(2) 0.0538(13) Uani 0.780(4) 1 d PG A 1 H25 H 0.4604 -0.4008 0.0013 0.065 Uiso 0.780(4) 1 calc PR A 1 C26 C 0.5193(5) -0.3310(5) 0.0704(3) 0.0538(13) Uani 0.780(4) 1 d PG A 1 H26 H 0.5527 -0.2887 0.0476 0.065 Uiso 0.780(4) 1 calc PR A 1 C27 C 0.5253(5) -0.3264(5) 0.1313(3) 0.0538(13) Uani 0.780(4) 1 d PG A 1 H27 H 0.5628 -0.2808 0.1501 0.065 Uiso 0.780(4) 1 calc PR A 1 C28 C 0.4764(6) -0.3884(6) 0.1646(2) 0.0538(13) Uani 0.780(4) 1 d PG A 1 N4 N 0.3825(4) -0.5088(5) 0.1779(3) 0.0346(17) Uani 0.780(4) 1 d P A 1 O4 O 0.4715(5) -0.4007(5) 0.2233(3) 0.0485(18) Uani 0.780(4) 1 d P A 1 S4 S 0.3898(7) -0.5169(8) 0.2972(6) 0.0207(12) Uani 0.780(4) 1 d P A 1 Pt1 Pt 0.169735(14) -0.283084(15) 0.387887(9) 0.01929(6) Uani 1 1 d . . . Pt2 Pt 0.288152(13) -0.394817(15) 0.337605(9) 0.01708(6) Uani 1 1 d D A . S1 S 0.23998(9) -0.52358(10) 0.39087(6) 0.0217(3) Uani 1 1 d . . . S2 S 0.24122(10) -0.30430(11) 0.47725(6) 0.0249(3) Uani 1 1 d . A . O1 O 0.0817(2) -0.5674(3) 0.42161(16) 0.0219(8) Uani 1 1 d . . . O2 O 0.4028(3) -0.3459(3) 0.50751(17) 0.0300(10) Uani 1 1 d . A . N1 N 0.0957(3) -0.4120(3) 0.40055(19) 0.0201(10) Uani 1 1 d . A . N2 N 0.3766(3) -0.3615(3) 0.41076(19) 0.0208(10) Uani 1 1 d . . . C39 C 0.2342(4) -0.1625(4) 0.3713(2) 0.0237(12) Uani 1 1 d . A . N6 N 0.3317(3) -0.2876(3) 0.2843(2) 0.0201(10) Uani 1 1 d . . . C1 C 0.1351(4) -0.4950(4) 0.4053(2) 0.0220(12) Uani 1 1 d . A . C2 C 0.0076(4) -0.4291(4) 0.4144(2) 0.0231(12) Uani 1 1 d . . . C3 C -0.0650(4) -0.3711(5) 0.4148(3) 0.0270(13) Uani 1 1 d . A . H3 H -0.0620 -0.3053 0.4050 0.032 Uiso 1 1 calc R . . C4 C -0.1431(4) -0.4136(5) 0.4303(3) 0.0318(14) Uani 1 1 d . . . H4 H -0.1946 -0.3757 0.4314 0.038 Uiso 1 1 calc R A . C5 C -0.1479(4) -0.5098(5) 0.4444(2) 0.0276(13) Uani 1 1 d . A . H5 H -0.2026 -0.5359 0.4545 0.033 Uiso 1 1 calc R . . C6 C -0.0751(4) -0.5693(5) 0.4441(2) 0.0267(13) Uani 1 1 d . . . H6 H -0.0773 -0.6349 0.4546 0.032 Uiso 1 1 calc R A . C7 C 0.0012(4) -0.5249(4) 0.4272(2) 0.0235(12) Uani 1 1 d . A . C8 C 0.3432(4) -0.3397(4) 0.4617(2) 0.0226(12) Uani 1 1 d . A . C9 C 0.4661(4) -0.3829(4) 0.4229(3) 0.0260(13) Uani 1 1 d . A . C10 C 0.5335(4) -0.4065(4) 0.3875(3) 0.0292(14) Uani 1 1 d . . . H10 H 0.5249 -0.4114 0.3462 0.035 Uiso 1 1 calc R A . C11 C 0.6140(4) -0.4226(5) 0.4147(3) 0.0338(15) Uani 1 1 d . A . H11 H 0.6622 -0.4386 0.3915 0.041 Uiso 1 1 calc R . . C12 C 0.6269(4) -0.4160(5) 0.4763(3) 0.0349(15) Uani 1 1 d . . . H12 H 0.6830 -0.4295 0.4937 0.042 Uiso 1 1 calc R A . C13 C 0.5602(4) -0.3907(5) 0.5112(3) 0.0330(15) Uani 1 1 d . A . H13 H 0.5678 -0.3858 0.5527 0.040 Uiso 1 1 calc R . . C14 C 0.4811(4) -0.3728(4) 0.4825(3) 0.0273(13) Uani 1 1 d . . . C29 C 0.2995(4) -0.1153(4) 0.4030(3) 0.0304(14) Uani 1 1 d . . . H29 H 0.3215 -0.1412 0.4391 0.036 Uiso 1 1 calc R A . C30 C 0.3337(5) -0.0285(5) 0.3821(3) 0.0371(16) Uani 1 1 d . A . H30 H 0.3790 0.0026 0.4042 0.045 Uiso 1 1 calc R . . C31 C 0.3032(5) 0.0117(4) 0.3309(3) 0.0362(16) Uani 1 1 d . . . H31 H 0.3280 0.0698 0.3177 0.043 Uiso 1 1 calc R A . C32 C 0.2358(4) -0.0318(4) 0.2975(3) 0.0277(13) Uani 1 1 d . A . C33 C 0.1973(5) 0.0056(4) 0.2441(3) 0.0336(15) Uani 1 1 d . . . H33 H 0.2191 0.0639 0.2291 0.040 Uiso 1 1 calc R A . C34 C 0.1316(4) -0.0388(4) 0.2145(3) 0.0284(13) Uani 1 1 d . A . H34 H 0.1079 -0.0111 0.1794 0.034 Uiso 1 1 calc R . . C35 C 0.0962(4) -0.1275(4) 0.2349(3) 0.0224(12) Uani 1 1 d . . . C36 C 0.0286(4) -0.1780(4) 0.2068(2) 0.0244(12) Uani 1 1 d . A . H36 H 0.0025 -0.1551 0.1711 0.029 Uiso 1 1 calc R . . C37 C 0.0000(4) -0.2616(4) 0.2314(3) 0.0275(13) Uani 1 1 d . . . H37 H -0.0463 -0.2966 0.2127 0.033 Uiso 1 1 calc R A . C38 C 0.0389(4) -0.2949(4) 0.2835(2) 0.0226(12) Uani 1 1 d . A . H38 H 0.0185 -0.3524 0.3003 0.027 Uiso 1 1 calc R . . N5 N 0.1042(3) -0.2475(3) 0.30997(19) 0.0204(10) Uani 1 1 d . A . C40 C 0.1333(4) -0.1644(4) 0.2865(2) 0.0209(11) Uani 1 1 d . A . C41 C 0.2028(4) -0.1190(4) 0.3187(3) 0.0241(12) Uani 1 1 d . . . C42 C 0.3960(4) -0.2263(4) 0.2961(3) 0.0241(12) Uani 1 1 d . A . H42 H 0.4257 -0.2284 0.3334 0.029 Uiso 1 1 calc R . . C43 C 0.4209(4) -0.1589(4) 0.2551(3) 0.0274(13) Uani 1 1 d . . . H43 H 0.4660 -0.1144 0.2647 0.033 Uiso 1 1 calc R A . C44 C 0.3803(4) -0.1574(4) 0.2011(3) 0.0274(13) Uani 1 1 d . A . H44 H 0.3982 -0.1127 0.1726 0.033 Uiso 1 1 calc R . . C45 C 0.3125(4) -0.2212(4) 0.1874(2) 0.0218(12) Uani 1 1 d . . . C46 C 0.2659(4) -0.2277(4) 0.1315(2) 0.0268(13) Uani 1 1 d . A . H46 H 0.2796 -0.1845 0.1011 0.032 Uiso 1 1 calc R . . C47 C 0.2029(4) -0.2946(4) 0.1215(3) 0.0268(13) Uani 1 1 d . . . H47 H 0.1732 -0.2967 0.0842 0.032 Uiso 1 1 calc R A . C48 C 0.1798(4) -0.3619(4) 0.1653(2) 0.0228(12) Uani 1 1 d . A . C49 C 0.1172(4) -0.4339(4) 0.1572(2) 0.0263(13) Uani 1 1 d . . . H49 H 0.0858 -0.4396 0.1207 0.032 Uiso 1 1 calc R A . C50 C 0.1008(4) -0.4963(4) 0.2020(2) 0.0243(12) Uani 1 1 d . A . H50 H 0.0576 -0.5444 0.1958 0.029 Uiso 1 1 calc R . . C51 C 0.1459(4) -0.4911(4) 0.2568(2) 0.0221(12) Uani 1 1 d . . . H51 H 0.1340 -0.5364 0.2865 0.026 Uiso 1 1 calc R A . C52 C 0.2075(3) -0.4201(4) 0.2676(2) 0.0191(11) Uani 1 1 d . A . C53 C 0.2248(3) -0.3571(4) 0.2207(2) 0.0188(11) Uani 1 1 d . . . C54 C 0.2905(4) -0.2859(4) 0.2305(2) 0.0205(11) Uani 1 1 d . A . C1S C 0.2738(5) 0.2978(5) 0.2317(3) 0.0462(19) Uani 1 1 d . . . H1S H 0.2863 0.3679 0.2323 0.055 Uiso 1 1 calc R . . Cl1 Cl 0.23474(13) 0.26238(14) 0.30077(9) 0.0499(5) Uani 1 1 d . . . Cl2 Cl 0.36935(13) 0.23558(15) 0.21888(11) 0.0610(6) Uani 1 1 d . . . Cl3 Cl 0.19302(15) 0.27325(15) 0.17721(10) 0.0573(5) Uani 1 1 d . . . 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 Cl4 0.118(11) 0.100(11) 0.101(11) 0.005(8) -0.001(8) 0.031(9) Cl5 0.147(13) 0.157(13) 0.087(9) -0.039(9) -0.064(9) 0.086(11) Cl6 0.071(8) 0.145(13) 0.113(11) -0.001(10) 0.004(8) 0.042(9) Cl7 0.172(15) 0.128(12) 0.158(14) 0.046(11) 0.052(12) 0.001(11) Cl8 0.069(8) 0.174(13) 0.116(11) -0.007(10) 0.004(7) -0.063(9) Cl9 0.102(11) 0.250(18) 0.151(14) 0.056(13) -0.053(10) -0.048(12) Cl1S 0.025(10) 0.058(14) 0.042(6) -0.013(8) -0.003(8) 0.009(7) Cl2S 0.028(7) 0.017(10) 0.036(9) 0.003(7) -0.010(5) 0.013(5) C15 0.042(5) 0.037(5) 0.030(5) -0.008(4) 0.002(4) 0.006(4) C16 0.092(4) 0.028(2) 0.048(3) -0.0048(18) -0.005(2) 0.001(2) C17 0.092(4) 0.028(2) 0.048(3) -0.0048(18) -0.005(2) 0.001(2) C18 0.092(4) 0.028(2) 0.048(3) -0.0048(18) -0.005(2) 0.001(2) C19 0.092(4) 0.028(2) 0.048(3) -0.0048(18) -0.005(2) 0.001(2) C20 0.092(4) 0.028(2) 0.048(3) -0.0048(18) -0.005(2) 0.001(2) C21 0.092(4) 0.028(2) 0.048(3) -0.0048(18) -0.005(2) 0.001(2) N3 0.052(5) 0.034(4) 0.026(4) 0.005(3) -0.009(3) 0.010(3) O3 0.087(6) 0.034(4) 0.037(4) 0.002(3) -0.009(4) 0.000(4) S3 0.028(3) 0.0305(18) 0.0298(15) -0.0097(12) 0.001(2) 0.0008(19) C22 0.036(5) 0.036(5) 0.050(6) 0.002(4) 0.004(4) 0.010(4) C23 0.057(3) 0.060(3) 0.044(3) 0.004(2) 0.006(2) 0.017(2) C24 0.057(3) 0.060(3) 0.044(3) 0.004(2) 0.006(2) 0.017(2) C25 0.057(3) 0.060(3) 0.044(3) 0.004(2) 0.006(2) 0.017(2) C26 0.057(3) 0.060(3) 0.044(3) 0.004(2) 0.006(2) 0.017(2) C27 0.057(3) 0.060(3) 0.044(3) 0.004(2) 0.006(2) 0.017(2) C28 0.057(3) 0.060(3) 0.044(3) 0.004(2) 0.006(2) 0.017(2) N4 0.023(4) 0.033(4) 0.047(5) -0.005(3) 0.002(3) -0.001(3) O4 0.056(4) 0.044(4) 0.047(4) -0.001(3) 0.006(3) -0.003(3) S4 0.016(2) 0.020(3) 0.025(2) 0.000(3) -0.0023(19) 0.0060(18) Pt1 0.02129(12) 0.02118(11) 0.01509(11) -0.00032(8) -0.00358(8) 0.00072(8) Pt2 0.01606(11) 0.02055(11) 0.01435(11) 0.00118(8) -0.00336(8) -0.00028(8) S1 0.0206(7) 0.0225(7) 0.0219(7) 0.0041(5) -0.0021(5) 0.0007(6) S2 0.0272(8) 0.0318(8) 0.0155(7) -0.0006(6) -0.0036(6) 0.0011(6) O1 0.023(2) 0.024(2) 0.018(2) 0.0008(16) -0.0026(16) -0.0022(16) O2 0.027(2) 0.043(3) 0.019(2) -0.0011(18) -0.0097(17) 0.0019(19) N1 0.016(2) 0.031(3) 0.013(2) 0.0026(19) -0.0007(18) 0.0035(19) N2 0.019(2) 0.027(2) 0.016(2) 0.0037(19) -0.0061(18) -0.0012(19) C39 0.028(3) 0.021(3) 0.022(3) 0.002(2) -0.003(2) 0.001(2) N6 0.021(2) 0.020(2) 0.019(2) -0.0014(18) -0.0028(19) -0.0010(19) C1 0.025(3) 0.030(3) 0.011(2) 0.004(2) -0.006(2) -0.005(2) C2 0.022(3) 0.036(3) 0.011(3) 0.004(2) -0.007(2) 0.001(2) C3 0.026(3) 0.033(3) 0.022(3) 0.001(2) -0.002(2) 0.004(3) C4 0.025(3) 0.043(4) 0.027(3) 0.002(3) -0.001(3) 0.012(3) C5 0.021(3) 0.041(4) 0.020(3) 0.001(3) -0.003(2) -0.006(3) C6 0.028(3) 0.035(3) 0.017(3) 0.000(2) -0.003(2) -0.006(3) C7 0.023(3) 0.033(3) 0.013(3) 0.002(2) -0.006(2) -0.001(2) C8 0.028(3) 0.022(3) 0.018(3) 0.002(2) -0.007(2) -0.003(2) C9 0.028(3) 0.029(3) 0.020(3) 0.001(2) -0.005(2) -0.005(3) C10 0.027(3) 0.034(3) 0.026(3) 0.007(3) -0.004(3) -0.007(3) C11 0.021(3) 0.046(4) 0.035(4) 0.003(3) 0.002(3) 0.001(3) C12 0.025(3) 0.043(4) 0.036(4) 0.006(3) -0.015(3) -0.002(3) C13 0.031(3) 0.041(4) 0.026(3) 0.006(3) -0.010(3) -0.001(3) C14 0.026(3) 0.032(3) 0.024(3) -0.002(3) -0.009(2) -0.002(3) C29 0.037(4) 0.029(3) 0.024(3) 0.002(3) -0.011(3) -0.005(3) C30 0.043(4) 0.031(3) 0.037(4) -0.005(3) -0.014(3) -0.011(3) C31 0.049(4) 0.021(3) 0.038(4) 0.003(3) -0.011(3) -0.006(3) C32 0.034(3) 0.022(3) 0.027(3) -0.001(2) 0.001(3) -0.002(3) C33 0.055(4) 0.019(3) 0.027(3) 0.002(2) 0.000(3) 0.001(3) C34 0.035(3) 0.024(3) 0.026(3) 0.004(2) -0.004(3) 0.006(3) C35 0.025(3) 0.017(3) 0.025(3) 0.000(2) -0.002(2) 0.002(2) C36 0.023(3) 0.030(3) 0.020(3) 0.001(2) -0.005(2) 0.006(2) C37 0.020(3) 0.034(3) 0.028(3) -0.003(3) -0.007(2) 0.000(3) C38 0.019(3) 0.026(3) 0.023(3) 0.001(2) -0.001(2) 0.006(2) N5 0.020(2) 0.024(2) 0.017(2) 0.0001(19) -0.0018(18) 0.002(2) C40 0.023(3) 0.020(3) 0.020(3) -0.002(2) -0.001(2) 0.006(2) C41 0.026(3) 0.022(3) 0.025(3) -0.004(2) 0.000(2) 0.004(2) C42 0.023(3) 0.023(3) 0.026(3) 0.006(2) 0.001(2) 0.000(2) C43 0.022(3) 0.027(3) 0.033(3) 0.001(3) -0.004(3) -0.006(2) C44 0.026(3) 0.031(3) 0.026(3) 0.009(3) 0.004(2) -0.001(3) C45 0.026(3) 0.021(3) 0.018(3) 0.004(2) 0.000(2) 0.004(2) C46 0.033(3) 0.031(3) 0.017(3) 0.006(2) 0.003(2) 0.004(3) C47 0.029(3) 0.034(3) 0.018(3) 0.000(2) -0.002(2) 0.004(3) C48 0.028(3) 0.026(3) 0.015(3) -0.004(2) 0.001(2) 0.004(2) C49 0.025(3) 0.035(3) 0.018(3) -0.005(2) -0.010(2) 0.003(3) C50 0.020(3) 0.027(3) 0.026(3) -0.004(2) -0.004(2) -0.003(2) C51 0.024(3) 0.022(3) 0.020(3) -0.001(2) -0.004(2) -0.002(2) C52 0.016(3) 0.024(3) 0.017(3) -0.002(2) -0.003(2) 0.001(2) C53 0.018(3) 0.018(3) 0.021(3) 0.001(2) 0.001(2) -0.002(2) C54 0.021(3) 0.025(3) 0.016(3) 0.001(2) -0.003(2) 0.006(2) C1S 0.050(5) 0.033(4) 0.055(5) -0.012(3) -0.007(4) -0.003(3) Cl1 0.0496(11) 0.0497(11) 0.0501(11) -0.0068(9) -0.0033(9) -0.0012(9) Cl2 0.0349(10) 0.0517(12) 0.0972(18) -0.0163(11) 0.0143(10) 0.0016(9) Cl3 0.0598(13) 0.0573(13) 0.0539(12) -0.0068(10) -0.0122(10) -0.0054(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 C1X Cl6 1.744(19) . ? C1X Cl5 1.748(19) . ? C1X Cl4 1.751(19) . ? C1X H1X 1.0000 . ? C2X Cl7 1.74(2) . ? C2X Cl9 1.77(2) . ? C2X Cl8 1.785(19) . ? C2X H2X 1.0000 . ? Cl1S Pt1 2.37(3) . ? Cl2S Pt2 2.353(10) . ? C15 O3 1.330(10) . ? C15 N3 1.334(11) . ? C15 S3 1.714(10) . ? C16 N3 1.347(8) . ? C16 C17 1.3900 . ? C16 C21 1.3900 . ? C17 C18 1.3900 . ? C17 H17 0.9500 . ? C18 C19 1.3900 . ? C18 H18 0.9500 . ? C19 C20 1.3900 . ? C19 H19 0.9500 . ? C20 C21 1.3900 . ? C20 H20 0.9500 . ? C21 O3 1.338(8) . ? S3 Pt1 2.477(8) . ? C22 O4 1.355(11) . ? C22 N4 1.377(12) . ? C22 S4 1.690(16) . ? C23 N4 1.354(9) . ? C23 C24 1.3900 . ? C23 C28 1.3900 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 H25 0.9500 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 O4 1.356(8) . ? S4 Pt2 2.509(5) . ? Pt1 C39 1.999(6) . ? Pt1 N5 2.069(4) . ? Pt1 N1 2.157(5) . ? Pt1 S2 2.2976(14) . ? Pt1 Pt2 2.6828(3) . ? Pt2 C52 2.013(5) . ? Pt2 N6 2.058(5) . ? Pt2 N2 2.161(4) . ? Pt2 S1 2.3103(14) . ? S1 C1 1.697(6) . ? S2 C8 1.687(6) . ? O1 C1 1.363(6) . ? O1 C7 1.377(7) . ? O2 C8 1.364(6) . ? O2 C14 1.397(7) . ? N1 C1 1.312(7) . ? N1 C2 1.416(7) . ? N2 C8 1.323(7) . ? N2 C9 1.419(7) . ? C39 C29 1.381(8) . ? C39 C41 1.414(8) . ? N6 C42 1.326(7) . ? N6 C54 1.361(7) . ? C2 C3 1.377(8) . ? C2 C7 1.377(8) . ? C3 C4 1.392(9) . ? C3 H3 0.9500 . ? C4 C5 1.387(9) . ? C4 H4 0.9500 . ? C5 C6 1.391(8) . ? C5 H5 0.9500 . ? C6 C7 1.390(8) . ? C6 H6 0.9500 . ? C9 C10 1.372(8) . ? C9 C14 1.379(8) . ? C10 C11 1.378(8) . ? C10 H10 0.9500 . ? C11 C12 1.416(9) . ? C11 H11 0.9500 . ? C12 C13 1.364(9) . ? C12 H12 0.9500 . ? C13 C14 1.377(8) . ? C13 H13 0.9500 . ? C29 C30 1.413(9) . ? C29 H29 0.9500 . ? C30 C31 1.364(9) . ? C30 H30 0.9500 . ? C31 C32 1.399(9) . ? C31 H31 0.9500 . ? C32 C41 1.413(8) . ? C32 C33 1.433(8) . ? C33 C34 1.344(9) . ? C33 H33 0.9500 . ? C34 C35 1.439(8) . ? C34 H34 0.9500 . ? C35 C40 1.387(8) . ? C35 C36 1.390(8) . ? C36 C37 1.376(8) . ? C36 H36 0.9500 . ? C37 C38 1.391(8) . ? C37 H37 0.9500 . ? C38 N5 1.326(7) . ? C38 H38 0.9500 . ? N5 C40 1.363(7) . ? C40 C41 1.421(8) . ? C42 C43 1.392(8) . ? C42 H42 0.9500 . ? C43 C44 1.359(8) . ? C43 H43 0.9500 . ? C44 C45 1.397(8) . ? C44 H44 0.9500 . ? C45 C54 1.388(7) . ? C45 C46 1.441(8) . ? C46 C47 1.358(8) . ? C46 H46 0.9500 . ? C47 C48 1.428(8) . ? C47 H47 0.9500 . ? C48 C49 1.398(8) . ? C48 C53 1.419(7) . ? C49 C50 1.375(8) . ? C49 H49 0.9500 . ? C50 C51 1.408(8) . ? C50 H50 0.9500 . ? C51 C52 1.386(7) . ? C51 H51 0.9500 . ? C52 C53 1.419(7) . ? C53 C54 1.427(8) . ? C1S Cl2 1.736(8) . ? C1S Cl3 1.755(8) . ? C1S Cl1 1.776(8) . ? C1S H1S 1.0000 . ? 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 Cl6 C1X Cl5 101.5(16) . . ? Cl6 C1X Cl4 112.3(19) . . ? Cl5 C1X Cl4 114.5(18) . . ? Cl6 C1X H1X 109.4 . . ? Cl5 C1X H1X 109.4 . . ? Cl4 C1X H1X 109.4 . . ? Cl7 C2X Cl9 108.5(19) . . ? Cl7 C2X Cl8 103.3(16) . . ? Cl9 C2X Cl8 103.8(15) . . ? Cl7 C2X H2X 113.5 . . ? Cl9 C2X H2X 113.5 . . ? Cl8 C2X H2X 113.5 . . ? O3 C15 N3 114.8(8) . . ? O3 C15 S3 121.8(7) . . ? N3 C15 S3 123.3(7) . . ? N3 C16 C17 131.9(5) . . ? N3 C16 C21 108.0(5) . . ? C17 C16 C21 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C19 120.0 . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C20 C19 C18 120.0 . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C20 C21 120.0 . . ? C19 C20 H20 120.0 . . ? C21 C20 H20 120.0 . . ? O3 C21 C20 130.8(5) . . ? O3 C21 C16 109.1(5) . . ? C20 C21 C16 120.0 . . ? C15 N3 C16 104.1(7) . . ? C15 O3 C21 104.0(7) . . ? C15 S3 Pt1 106.7(4) . . ? O4 C22 N4 111.8(8) . . ? O4 C22 S4 123.2(9) . . ? N4 C22 S4 124.9(8) . . ? N4 C23 C24 130.3(6) . . ? N4 C23 C28 109.7(6) . . ? C24 C23 C28 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C26 120.0 . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C27 C26 C25 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? O4 C28 C27 132.1(6) . . ? O4 C28 C23 107.9(6) . . ? C27 C28 C23 120.0 . . ? C23 N4 C22 104.5(7) . . ? C22 O4 C28 106.1(7) . . ? C22 S4 Pt2 103.8(6) . . ? C39 Pt1 N5 82.0(2) . . ? C39 Pt1 N1 176.4(2) . . ? N5 Pt1 N1 94.37(17) . . ? C39 Pt1 S2 93.18(17) . . ? N5 Pt1 S2 173.40(13) . . ? N1 Pt1 S2 90.47(12) . . ? C39 Pt1 Cl1S 82.2(5) . . ? N5 Pt1 Cl1S 92.0(8) . . ? N1 Pt1 Cl1S 98.2(5) . . ? S2 Pt1 Cl1S 82.8(7) . . ? C39 Pt1 S3 91.6(2) . . ? N5 Pt1 S3 89.7(2) . . ? N1 Pt1 S3 88.62(18) . . ? S2 Pt1 S3 85.92(19) . . ? Cl1S Pt1 S3 10.1(5) . . ? C39 Pt1 Pt2 93.78(16) . . ? N5 Pt1 Pt2 94.95(13) . . ? N1 Pt1 Pt2 86.28(12) . . ? S2 Pt1 Pt2 89.83(4) . . ? Cl1S Pt1 Pt2 171.4(6) . . ? S3 Pt1 Pt2 173.34(18) . . ? C52 Pt2 N6 82.1(2) . . ? C52 Pt2 N2 177.3(2) . . ? N6 Pt2 N2 95.26(17) . . ? C52 Pt2 S1 94.70(16) . . ? N6 Pt2 S1 175.28(13) . . ? N2 Pt2 S1 87.99(13) . . ? C52 Pt2 Cl2S 85.3(14) . . ? N6 Pt2 Cl2S 89.1(12) . . ? N2 Pt2 Cl2S 95.1(14) . . ? S1 Pt2 Cl2S 87.3(12) . . ? C52 Pt2 S4 87.6(4) . . ? N6 Pt2 S4 93.6(3) . . ? N2 Pt2 S4 93.0(4) . . ? S1 Pt2 S4 82.8(3) . . ? Cl2S Pt2 S4 4.8(15) . . ? C52 Pt2 Pt1 92.20(15) . . ? N6 Pt2 Pt1 93.71(13) . . ? N2 Pt2 Pt1 87.56(12) . . ? S1 Pt2 Pt1 89.83(4) . . ? Cl2S Pt2 Pt1 176.0(13) . . ? S4 Pt2 Pt1 172.6(3) . . ? C1 S1 Pt2 103.8(2) . . ? C8 S2 Pt1 105.41(19) . . ? C1 O1 C7 104.5(4) . . ? C8 O2 C14 105.3(4) . . ? C1 N1 C2 105.7(5) . . ? C1 N1 Pt1 120.7(4) . . ? C2 N1 Pt1 132.9(4) . . ? C8 N2 C9 106.2(4) . . ? C8 N2 Pt2 118.5(4) . . ? C9 N2 Pt2 132.7(4) . . ? C29 C39 C41 117.1(5) . . ? C29 C39 Pt1 131.1(4) . . ? C41 C39 Pt1 111.7(4) . . ? C42 N6 C54 119.2(5) . . ? C42 N6 Pt2 127.3(4) . . ? C54 N6 Pt2 113.4(4) . . ? N1 C1 O1 113.8(5) . . ? N1 C1 S1 128.9(4) . . ? O1 C1 S1 117.2(4) . . ? C3 C2 C7 120.7(6) . . ? C3 C2 N1 132.6(6) . . ? C7 C2 N1 106.7(5) . . ? C2 C3 C4 116.7(6) . . ? C2 C3 H3 121.7 . . ? C4 C3 H3 121.7 . . ? C5 C4 C3 121.8(6) . . ? C5 C4 H4 119.1 . . ? C3 C4 H4 119.1 . . ? C4 C5 C6 122.1(6) . . ? C4 C5 H5 118.9 . . ? C6 C5 H5 118.9 . . ? C7 C6 C5 114.5(6) . . ? C7 C6 H6 122.8 . . ? C5 C6 H6 122.8 . . ? C2 C7 O1 109.3(5) . . ? C2 C7 C6 124.1(6) . . ? O1 C7 C6 126.5(5) . . ? N2 C8 O2 112.9(5) . . ? N2 C8 S2 130.0(4) . . ? O2 C8 S2 117.1(4) . . ? C10 C9 C14 120.2(6) . . ? C10 C9 N2 132.5(5) . . ? C14 C9 N2 107.2(5) . . ? C9 C10 C11 117.0(6) . . ? C9 C10 H10 121.5 . . ? C11 C10 H10 121.5 . . ? C10 C11 C12 121.7(6) . . ? C10 C11 H11 119.1 . . ? C12 C11 H11 119.1 . . ? C13 C12 C11 121.1(6) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C14 115.6(6) . . ? C12 C13 H13 122.2 . . ? C14 C13 H13 122.2 . . ? C13 C14 C9 124.2(6) . . ? C13 C14 O2 127.4(6) . . ? C9 C14 O2 108.4(5) . . ? C39 C29 C30 120.2(6) . . ? C39 C29 H29 119.9 . . ? C30 C29 H29 119.9 . . ? C31 C30 C29 121.8(6) . . ? C31 C30 H30 119.1 . . ? C29 C30 H30 119.1 . . ? C30 C31 C32 120.5(6) . . ? C30 C31 H31 119.8 . . ? C32 C31 H31 119.8 . . ? C31 C32 C41 117.2(6) . . ? C31 C32 C33 125.0(6) . . ? C41 C32 C33 117.8(6) . . ? C34 C33 C32 122.3(6) . . ? C34 C33 H33 118.8 . . ? C32 C33 H33 118.8 . . ? C33 C34 C35 121.3(6) . . ? C33 C34 H34 119.3 . . ? C35 C34 H34 119.3 . . ? C40 C35 C36 118.4(5) . . ? C40 C35 C34 116.7(5) . . ? C36 C35 C34 124.8(5) . . ? C37 C36 C35 119.1(5) . . ? C37 C36 H36 120.4 . . ? C35 C36 H36 120.4 . . ? C36 C37 C38 120.0(6) . . ? C36 C37 H37 120.0 . . ? C38 C37 H37 120.0 . . ? N5 C38 C37 120.9(5) . . ? N5 C38 H38 119.5 . . ? C37 C38 H38 119.5 . . ? C38 N5 C40 119.9(5) . . ? C38 N5 Pt1 127.2(4) . . ? C40 N5 Pt1 112.9(4) . . ? N5 C40 C35 121.5(5) . . ? N5 C40 C41 115.3(5) . . ? C35 C40 C41 123.2(5) . . ? C32 C41 C39 123.2(5) . . ? C32 C41 C40 118.7(5) . . ? C39 C41 C40 118.1(5) . . ? N6 C42 C43 121.5(6) . . ? N6 C42 H42 119.3 . . ? C43 C42 H42 119.3 . . ? C44 C43 C42 119.5(6) . . ? C44 C43 H43 120.2 . . ? C42 C43 H43 120.2 . . ? C43 C44 C45 120.2(5) . . ? C43 C44 H44 119.9 . . ? C45 C44 H44 119.9 . . ? C54 C45 C44 117.2(5) . . ? C54 C45 C46 117.4(5) . . ? C44 C45 C46 125.3(5) . . ? C47 C46 C45 121.2(5) . . ? C47 C46 H46 119.4 . . ? C45 C46 H46 119.4 . . ? C46 C47 C48 121.9(5) . . ? C46 C47 H47 119.0 . . ? C48 C47 H47 119.0 . . ? C49 C48 C53 117.4(5) . . ? C49 C48 C47 124.7(5) . . ? C53 C48 C47 118.0(5) . . ? C50 C49 C48 120.2(5) . . ? C50 C49 H49 119.9 . . ? C48 C49 H49 119.9 . . ? C49 C50 C51 122.1(5) . . ? C49 C50 H50 119.0 . . ? C51 C50 H50 119.0 . . ? C52 C51 C50 120.2(5) . . ? C52 C51 H51 119.9 . . ? C50 C51 H51 119.9 . . ? C51 C52 C53 117.2(5) . . ? C51 C52 Pt2 131.3(4) . . ? C53 C52 Pt2 111.3(4) . . ? C48 C53 C52 123.0(5) . . ? C48 C53 C54 119.3(5) . . ? C52 C53 C54 117.8(5) . . ? N6 C54 C45 122.3(5) . . ? N6 C54 C53 115.4(5) . . ? C45 C54 C53 122.2(5) . . ? Cl2 C1S Cl3 110.9(4) . . ? Cl2 C1S Cl1 108.8(4) . . ? Cl3 C1S Cl1 108.9(4) . . ? Cl2 C1S H1S 109.4 . . ? Cl3 C1S H1S 109.4 . . ? Cl1 C1S H1S 109.4 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.744 _refine_diff_density_min -1.035 _refine_diff_density_rms 0.172 #===end