Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Chris Adams' 'Natalie Fey' 'Matthew Parfitt' 'Simon Pope' 'Julia A. Weinstein' _publ_contact_author_name 'Chris Adams' _publ_contact_author_address ; School of Chemistry University of Bristol Bristol BS8 1TS UNITED KINGDOM ; _publ_contact_author_email CHCJA@BRIS.AC.UK _publ_requested_journal 'Dalton Transactions' _publ_section_title ; Synthesis, structures and properties of a new series of platinum - diimine - dithiolate complexes. ; data_3 _database_code_depnum_ccdc_archive 'CCDC 651111' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36.75 H33.50 Cl1.50 N2 Pt S2' _chemical_formula_weight 815.54 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' 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 14.971(3) _cell_length_b 18.145(4) _cell_length_c 24.787(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.83(3) _cell_angle_gamma 90.00 _cell_volume 6732(2) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3228 _exptl_absorpt_coefficient_mu 4.440 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min .194 _exptl_absorpt_correction_T_max .291 _exptl_absorpt_process_details XPREP _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_% 0 _diffrn_reflns_number 76537 _diffrn_reflns_av_R_equivalents 0.1076 _diffrn_reflns_av_sigmaI/netI 0.1320 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 27.48 _reflns_number_total 15442 _reflns_number_gt 10001 _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^)+(0.0129P)^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 15442 _refine_ls_number_parameters 790 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0820 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0819 _refine_ls_wR_factor_gt 0.0750 _refine_ls_goodness_of_fit_ref 0.834 _refine_ls_restrained_S_all 0.835 _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 0.032172(17) 0.269547(15) 0.359310(11) 0.01609(7) Uani 1 1 d . . . N1 N 0.1090(3) 0.3141(3) 0.3011(2) 0.0164(13) Uani 1 1 d . . . N2 N -0.0608(3) 0.3330(3) 0.3199(2) 0.0196(14) Uani 1 1 d . . . S1 S 0.14680(11) 0.21294(10) 0.40032(7) 0.0197(4) Uani 1 1 d . . . S2 S -0.06225(10) 0.22136(10) 0.41930(7) 0.0193(4) Uani 1 1 d . . . C1 C 0.0676(4) 0.3620(3) 0.2710(3) 0.0142(15) Uani 1 1 d . . . C2 C 0.0919(4) 0.4114(4) 0.2273(3) 0.0175(16) Uani 1 1 d . . . C3 C 0.1698(4) 0.4293(4) 0.2010(3) 0.0215(16) Uani 1 1 d . . . H3A H 0.2240 0.4039 0.2089 0.026 Uiso 1 1 calc R . . C4 C 0.1671(5) 0.4853(4) 0.1628(3) 0.0238(17) Uani 1 1 d . . . H4A H 0.2208 0.4980 0.1450 0.029 Uiso 1 1 calc R . . C5 C 0.0906(5) 0.5234(4) 0.1494(3) 0.0281(19) Uani 1 1 d . . . H5A H 0.0927 0.5621 0.1236 0.034 Uiso 1 1 calc R . . C6 C 0.0080(4) 0.5049(4) 0.1739(3) 0.0212(16) Uani 1 1 d . . . C7 C -0.0776(5) 0.5396(4) 0.1646(3) 0.0266(18) Uani 1 1 d . . . H7A H -0.0843 0.5775 0.1385 0.032 Uiso 1 1 calc R . . C8 C -0.1490(4) 0.5167(4) 0.1942(3) 0.0262(18) Uani 1 1 d . . . H8A H -0.2053 0.5394 0.1876 0.031 Uiso 1 1 calc R . . C9 C -0.1433(4) 0.4610(4) 0.2339(3) 0.0221(17) Uani 1 1 d . . . H9A H -0.1946 0.4470 0.2536 0.027 Uiso 1 1 calc R . . C10 C -0.0619(4) 0.4272(4) 0.2437(3) 0.0188(16) Uani 1 1 d . . . C11 C -0.0278(4) 0.3724(3) 0.2813(3) 0.0158(15) Uani 1 1 d . . . C12 C 0.0121(4) 0.4502(4) 0.2128(3) 0.0183(16) Uani 1 1 d . . . C13 C 0.2024(4) 0.2983(4) 0.2892(3) 0.0159(15) Uani 1 1 d . . . C14 C 0.2213(4) 0.2421(4) 0.2544(3) 0.0192(16) Uani 1 1 d . . . C15 C 0.3096(4) 0.2298(4) 0.2403(3) 0.0203(16) Uani 1 1 d . . . H15A H 0.3237 0.1904 0.2167 0.024 Uiso 1 1 calc R . . C16 C 0.3776(4) 0.2750(4) 0.2605(3) 0.0220(16) Uani 1 1 d . . . C17 C 0.3563(4) 0.3303(4) 0.2963(3) 0.0222(17) Uani 1 1 d . . . H17A H 0.4029 0.3602 0.3107 0.027 Uiso 1 1 calc R . . C18 C 0.2693(4) 0.3437(4) 0.3120(3) 0.0186(15) Uani 1 1 d . . . C19 C 0.1482(4) 0.1944(4) 0.2301(3) 0.0269(18) Uani 1 1 d . . . H19A H 0.1157 0.1698 0.2590 0.040 Uiso 1 1 calc R . . H19B H 0.1748 0.1572 0.2066 0.040 Uiso 1 1 calc R . . H19C H 0.1069 0.2252 0.2090 0.040 Uiso 1 1 calc R . . C20 C 0.4731(4) 0.2615(4) 0.2430(3) 0.032(2) Uani 1 1 d . . . H20A H 0.4728 0.2387 0.2072 0.048 Uiso 1 1 calc R . . H20B H 0.5030 0.2286 0.2689 0.048 Uiso 1 1 calc R . . H20C H 0.5052 0.3085 0.2417 0.048 Uiso 1 1 calc R . . C21 C 0.2495(4) 0.4027(4) 0.3526(3) 0.0299(19) Uani 1 1 d . . . H21A H 0.3027 0.4333 0.3584 0.045 Uiso 1 1 calc R . . H21B H 0.2327 0.3798 0.3868 0.045 Uiso 1 1 calc R . . H21C H 0.2002 0.4334 0.3392 0.045 Uiso 1 1 calc R . . C22 C -0.1549(4) 0.3418(4) 0.3336(3) 0.0144(15) Uani 1 1 d . . . C23 C -0.2158(4) 0.2890(4) 0.3158(3) 0.0188(16) Uani 1 1 d . . . C24 C -0.3043(4) 0.3005(4) 0.3312(3) 0.0247(17) Uani 1 1 d . . . H24A H -0.3480 0.2655 0.3199 0.030 Uiso 1 1 calc R . . C25 C -0.3312(4) 0.3582(4) 0.3611(3) 0.0197(16) Uani 1 1 d . . . C26 C -0.2676(4) 0.4111(4) 0.3768(3) 0.0219(17) Uani 1 1 d . . . H26A H -0.2863 0.4533 0.3963 0.026 Uiso 1 1 calc R . . C27 C -0.1776(4) 0.4032(4) 0.3642(3) 0.0192(16) Uani 1 1 d . . . C28 C -0.1900(4) 0.2236(4) 0.2833(3) 0.0286(18) Uani 1 1 d . . . H28A H -0.1542 0.2395 0.2527 0.043 Uiso 1 1 calc R . . H28B H -0.2440 0.1985 0.2700 0.043 Uiso 1 1 calc R . . H28C H -0.1549 0.1897 0.3059 0.043 Uiso 1 1 calc R . . C29 C -0.4271(4) 0.3686(4) 0.3785(3) 0.030(2) Uani 1 1 d . . . H29A H -0.4633 0.3270 0.3656 0.045 Uiso 1 1 calc R . . H29B H -0.4508 0.4145 0.3632 0.045 Uiso 1 1 calc R . . H29C H -0.4292 0.3708 0.4180 0.045 Uiso 1 1 calc R . . C30 C -0.1101(4) 0.4582(4) 0.3846(3) 0.0275(18) Uani 1 1 d . . . H30A H -0.0570 0.4321 0.3982 0.041 Uiso 1 1 calc R . . H30B H -0.1360 0.4872 0.4138 0.041 Uiso 1 1 calc R . . H30C H -0.0933 0.4911 0.3551 0.041 Uiso 1 1 calc R . . C31 C 0.0060(4) 0.1657(4) 0.4599(3) 0.0191(16) Uani 1 1 d . . . C32 C 0.0980(4) 0.1628(4) 0.4526(3) 0.0191(16) Uani 1 1 d . . . C33 C 0.1505(4) 0.1187(4) 0.4858(3) 0.0241(17) Uani 1 1 d . . . H33A H 0.2135 0.1183 0.4815 0.029 Uiso 1 1 calc R . . C34 C 0.1132(5) 0.0756(4) 0.5250(3) 0.034(2) Uani 1 1 d . . . H34A H 0.1502 0.0456 0.5474 0.041 Uiso 1 1 calc R . . C35 C 0.0201(5) 0.0759(4) 0.5321(3) 0.0300(19) Uani 1 1 d . . . H35A H -0.0062 0.0454 0.5586 0.036 Uiso 1 1 calc R . . C36 C -0.0319(5) 0.1205(4) 0.5004(3) 0.0247(18) Uani 1 1 d . . . H36A H -0.0947 0.1213 0.5055 0.030 Uiso 1 1 calc R . . Pt101 Pt -0.532671(17) 0.651360(15) 0.394671(11) 0.01624(7) Uani 1 1 d . . . N101 N -0.6197(3) 0.7178(3) 0.4355(2) 0.0170(13) Uani 1 1 d . . . N102 N -0.4509(3) 0.6901(3) 0.4556(2) 0.0178(13) Uani 1 1 d . . . S101 S -0.63261(11) 0.61160(10) 0.33310(7) 0.0206(4) Uani 1 1 d . . . S102 S -0.42588(11) 0.58490(10) 0.35476(7) 0.0210(4) Uani 1 1 d . . . C101 C -0.5855(4) 0.7470(3) 0.4785(3) 0.0142(16) Uani 1 1 d . . . C102 C -0.6182(4) 0.7950(4) 0.5213(3) 0.0178(16) Uani 1 1 d . . . C103 C -0.6986(4) 0.8260(4) 0.5346(3) 0.0233(17) Uani 1 1 d . . . H10A H -0.7499 0.8195 0.5121 0.028 Uiso 1 1 calc R . . C104 C -0.7030(5) 0.8677(4) 0.5825(3) 0.0277(19) Uani 1 1 d . . . H10B H -0.7588 0.8884 0.5921 0.033 Uiso 1 1 calc R . . C105 C -0.6313(4) 0.8798(4) 0.6158(3) 0.0271(18) Uani 1 1 d . . . H10C H -0.6377 0.9091 0.6472 0.033 Uiso 1 1 calc R . . C106 C -0.5460(4) 0.8483(4) 0.6034(3) 0.0241(17) Uani 1 1 d . . . C107 C -0.4649(4) 0.8539(4) 0.6343(3) 0.0270(18) Uani 1 1 d . . . H10D H -0.4630 0.8821 0.6666 0.032 Uiso 1 1 calc R . . C108 C -0.3897(4) 0.8182(4) 0.6172(3) 0.0219(17) Uani 1 1 d . . . H10E H -0.3366 0.8222 0.6385 0.026 Uiso 1 1 calc R . . C109 C -0.3870(4) 0.7759(4) 0.5698(3) 0.0236(17) Uani 1 1 d . . . H10F H -0.3334 0.7523 0.5593 0.028 Uiso 1 1 calc R . . C110 C -0.4639(4) 0.7693(4) 0.5388(3) 0.0209(16) Uani 1 1 d . . . C111 C -0.4909(4) 0.7317(4) 0.4897(3) 0.0167(15) Uani 1 1 d . . . C112 C -0.5422(4) 0.8067(4) 0.5556(3) 0.0194(16) Uani 1 1 d . . . C113 C -0.7128(4) 0.7330(4) 0.4207(2) 0.0150(14) Uani 1 1 d . . . C114 C -0.7804(4) 0.7007(4) 0.4506(3) 0.0175(16) Uani 1 1 d . . . C115 C -0.8684(4) 0.7190(4) 0.4365(3) 0.0200(16) Uani 1 1 d . . . H11A H -0.9157 0.6991 0.4571 0.024 Uiso 1 1 calc R . . C116 C -0.8889(4) 0.7649(4) 0.3937(3) 0.0228(17) Uani 1 1 d . . . C117 C -0.8187(4) 0.7954(4) 0.3654(3) 0.0236(17) Uani 1 1 d . . . H11B H -0.8320 0.8282 0.3365 0.028 Uiso 1 1 calc R . . C118 C -0.7295(4) 0.7800(4) 0.3777(3) 0.0198(16) Uani 1 1 d . . . C119 C -0.7614(4) 0.6478(4) 0.4962(3) 0.0243(17) Uani 1 1 d . . . H11C H -0.7116 0.6156 0.4866 0.036 Uiso 1 1 calc R . . H11D H -0.8146 0.6178 0.5028 0.036 Uiso 1 1 calc R . . H11E H -0.7457 0.6756 0.5289 0.036 Uiso 1 1 calc R . . C120 C -0.9849(4) 0.7801(4) 0.3779(3) 0.039(2) Uani 1 1 d . . . H12A H -1.0243 0.7628 0.4065 0.058 Uiso 1 1 calc R . . H12B H -0.9995 0.7542 0.3442 0.058 Uiso 1 1 calc R . . H12C H -0.9933 0.8332 0.3727 0.058 Uiso 1 1 calc R . . C121 C -0.6555(4) 0.8134(4) 0.3442(3) 0.035(2) Uani 1 1 d . . . H12D H -0.6116 0.8373 0.3681 0.052 Uiso 1 1 calc R . . H12E H -0.6810 0.8500 0.3193 0.052 Uiso 1 1 calc R . . H12F H -0.6262 0.7744 0.3236 0.052 Uiso 1 1 calc R . . C122 C -0.3568(4) 0.6715(4) 0.4630(3) 0.0162(16) Uani 1 1 d . . . C123 C -0.2942(4) 0.7216(4) 0.4433(3) 0.0210(16) Uani 1 1 d . . . C124 C -0.2048(4) 0.7032(4) 0.4528(3) 0.0272(19) Uani 1 1 d . . . H12G H -0.1600 0.7357 0.4400 0.033 Uiso 1 1 calc R . . C125 C -0.1782(4) 0.6400(4) 0.4799(3) 0.0219(17) Uani 1 1 d . . . C126 C -0.2437(4) 0.5920(4) 0.4978(3) 0.0230(17) Uani 1 1 d . . . H12H H -0.2264 0.5480 0.5159 0.028 Uiso 1 1 calc R . . C127 C -0.3344(4) 0.6071(4) 0.4897(3) 0.0163(15) Uani 1 1 d . . . C128 C -0.3197(4) 0.7907(4) 0.4141(3) 0.0300(19) Uani 1 1 d . . . H12I H -0.2656 0.8161 0.4023 0.045 Uiso 1 1 calc R . . H12J H -0.3532 0.8229 0.4382 0.045 Uiso 1 1 calc R . . H12K H -0.3570 0.7784 0.3825 0.045 Uiso 1 1 calc R . . C129 C -0.0811(4) 0.6234(4) 0.4908(3) 0.034(2) Uani 1 1 d . . . H12L H -0.0478 0.6281 0.4572 0.052 Uiso 1 1 calc R . . H12M H -0.0751 0.5730 0.5046 0.052 Uiso 1 1 calc R . . H12N H -0.0572 0.6582 0.5176 0.052 Uiso 1 1 calc R . . C130 C -0.4043(4) 0.5539(4) 0.5102(3) 0.0275(18) Uani 1 1 d . . . H13A H -0.4469 0.5425 0.4810 0.041 Uiso 1 1 calc R . . H13B H -0.4359 0.5764 0.5403 0.041 Uiso 1 1 calc R . . H13C H -0.3751 0.5084 0.5224 0.041 Uiso 1 1 calc R . . C131 C -0.4789(4) 0.5436(4) 0.2993(3) 0.0205(16) Uani 1 1 d . . . C132 C -0.5718(4) 0.5553(4) 0.2900(3) 0.0202(16) Uani 1 1 d . . . C133 C -0.6134(4) 0.5196(4) 0.2468(3) 0.0226(17) Uani 1 1 d . . . H13D H -0.6758 0.5260 0.2410 0.027 Uiso 1 1 calc R . . C134 C -0.5670(5) 0.4758(4) 0.2127(3) 0.0251(17) Uani 1 1 d . . . H13E H -0.5967 0.4518 0.1835 0.030 Uiso 1 1 calc R . . C135 C -0.4760(5) 0.4665(4) 0.2208(3) 0.032(2) Uani 1 1 d . . . H13F H -0.4430 0.4368 0.1966 0.038 Uiso 1 1 calc R . . C136 C -0.4329(5) 0.5000(4) 0.2637(3) 0.0299(19) Uani 1 1 d . . . H13G H -0.3705 0.4928 0.2689 0.036 Uiso 1 1 calc R . . C200 C -0.1350(4) 0.0850(4) 0.1606(3) 0.033(2) Uani 1 1 d . . . H20D H -0.1637 0.1325 0.1513 0.039 Uiso 1 1 calc R . . H20E H -0.1790 0.0548 0.1803 0.039 Uiso 1 1 calc R . . Cl1 Cl -0.04232(13) 0.10141(12) 0.20255(9) 0.0462(6) Uani 1 1 d . . . Cl2 Cl -0.10600(12) 0.03908(10) 0.10080(8) 0.0313(5) Uani 1 1 d . . . C300 C -0.6209(10) 1.0175(10) 0.4782(7) 0.063(6) Uiso 0.50 1 d PD . . H30G H -0.6156 1.0717 0.4750 0.075 Uiso 0.50 1 calc PR . . H30H H -0.6456 1.0046 0.5138 0.075 Uiso 0.50 1 calc PR . . Cl3 Cl -0.5330(9) 0.9787(8) 0.4679(5) 0.284(7) Uiso 0.50 1 d PD . . Cl4 Cl -0.6804(6) 0.9813(5) 0.4276(4) 0.163(3) Uiso 0.50 1 d PD . . 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 0.00853(13) 0.02256(15) 0.01720(14) 0.00268(14) 0.00084(11) -0.00018(13) N1 0.008(3) 0.029(4) 0.012(3) 0.005(3) 0.001(2) -0.001(2) N2 0.019(3) 0.020(4) 0.020(3) -0.001(3) 0.003(3) -0.002(3) S1 0.0115(8) 0.0255(11) 0.0220(10) 0.0041(8) -0.0009(7) -0.0002(7) S2 0.0105(8) 0.0284(11) 0.0191(9) 0.0028(8) 0.0012(7) 0.0018(8) C1 0.010(3) 0.017(4) 0.015(4) 0.002(3) 0.000(3) -0.001(3) C2 0.014(4) 0.024(4) 0.014(4) -0.005(3) -0.004(3) -0.003(3) C3 0.020(4) 0.023(4) 0.021(4) -0.003(3) -0.001(3) 0.001(3) C4 0.019(4) 0.034(5) 0.018(4) 0.001(3) 0.002(3) -0.010(3) C5 0.053(5) 0.024(4) 0.007(4) 0.002(3) 0.006(4) -0.015(4) C6 0.021(4) 0.026(4) 0.016(4) -0.002(3) -0.001(3) 0.003(3) C7 0.033(4) 0.034(5) 0.013(4) 0.002(3) 0.007(3) 0.003(4) C8 0.020(4) 0.032(5) 0.026(4) 0.004(4) -0.010(3) 0.009(3) C9 0.023(4) 0.026(4) 0.017(4) 0.000(3) -0.003(3) 0.003(3) C10 0.016(4) 0.021(4) 0.018(4) 0.003(3) -0.002(3) -0.001(3) C11 0.014(4) 0.015(4) 0.018(4) 0.004(3) 0.004(3) 0.004(3) C12 0.023(4) 0.021(4) 0.011(4) 0.001(3) 0.003(3) 0.004(3) C13 0.007(3) 0.027(4) 0.014(3) 0.003(3) 0.004(3) 0.010(3) C14 0.014(4) 0.022(4) 0.021(4) 0.000(3) -0.004(3) -0.002(3) C15 0.020(4) 0.024(4) 0.017(4) -0.003(3) 0.002(3) 0.003(3) C16 0.016(4) 0.028(4) 0.022(4) 0.006(4) 0.005(3) -0.001(3) C17 0.014(4) 0.032(5) 0.020(4) 0.005(3) 0.000(3) -0.004(3) C18 0.015(3) 0.021(4) 0.020(4) -0.004(3) 0.006(3) 0.000(3) C19 0.019(4) 0.039(5) 0.023(4) -0.004(4) -0.007(3) -0.003(3) C20 0.010(4) 0.050(5) 0.037(5) 0.001(4) 0.003(3) 0.003(3) C21 0.017(4) 0.034(5) 0.039(5) -0.002(4) 0.007(4) -0.002(3) C22 0.005(3) 0.019(4) 0.019(4) 0.001(3) 0.000(3) 0.003(3) C23 0.009(3) 0.025(4) 0.023(4) 0.006(3) -0.001(3) 0.002(3) C24 0.010(4) 0.029(5) 0.035(5) 0.007(4) -0.005(3) -0.004(3) C25 0.011(3) 0.027(4) 0.020(4) 0.004(3) 0.005(3) 0.003(3) C26 0.014(4) 0.027(4) 0.024(4) 0.001(3) 0.003(3) 0.006(3) C27 0.016(4) 0.023(4) 0.019(4) 0.007(3) -0.002(3) -0.001(3) C28 0.013(4) 0.040(5) 0.032(4) 0.000(4) -0.005(3) -0.006(3) C29 0.008(4) 0.044(5) 0.038(5) 0.008(4) 0.005(3) -0.001(3) C30 0.016(4) 0.032(5) 0.035(5) -0.002(4) 0.004(3) -0.003(3) C31 0.019(4) 0.021(4) 0.017(4) 0.000(3) -0.001(3) 0.000(3) C32 0.020(4) 0.016(4) 0.022(4) -0.004(3) -0.005(3) -0.002(3) C33 0.018(4) 0.027(4) 0.027(4) 0.009(4) -0.002(3) -0.005(3) C34 0.039(5) 0.033(5) 0.030(5) 0.006(4) -0.001(4) 0.006(4) C35 0.036(5) 0.026(5) 0.028(5) 0.004(4) 0.007(4) 0.004(4) C36 0.022(4) 0.028(5) 0.024(4) 0.003(4) 0.004(3) 0.001(3) Pt101 0.00794(13) 0.02346(15) 0.01735(14) -0.00331(13) 0.00121(10) 0.00036(11) N101 0.010(3) 0.027(4) 0.014(3) -0.007(3) 0.002(2) -0.001(2) N102 0.015(3) 0.021(3) 0.018(3) 0.000(3) 0.000(3) -0.007(2) S101 0.0114(9) 0.0303(11) 0.0201(10) -0.0064(8) 0.0000(7) -0.0001(8) S102 0.0122(9) 0.0282(11) 0.0227(10) -0.0064(8) 0.0007(8) 0.0035(8) C101 0.007(3) 0.017(4) 0.019(4) -0.002(3) 0.005(3) -0.002(3) C102 0.013(4) 0.018(4) 0.022(4) -0.006(3) 0.000(3) -0.003(3) C103 0.011(4) 0.031(5) 0.028(4) -0.006(3) 0.002(3) 0.002(3) C104 0.018(4) 0.030(5) 0.035(5) -0.015(4) 0.000(4) 0.003(3) C105 0.019(4) 0.032(5) 0.031(4) -0.015(4) 0.006(3) -0.002(3) C106 0.018(4) 0.028(4) 0.027(4) -0.006(4) 0.005(3) -0.001(3) C107 0.023(4) 0.037(5) 0.021(4) -0.010(4) 0.000(3) -0.006(4) C108 0.022(4) 0.023(4) 0.021(4) -0.003(3) -0.002(3) -0.003(3) C109 0.009(3) 0.034(5) 0.028(4) -0.007(4) 0.001(3) 0.000(3) C110 0.018(4) 0.023(4) 0.023(4) -0.001(4) 0.007(3) -0.007(3) C111 0.008(3) 0.025(4) 0.017(4) 0.000(3) 0.002(3) 0.000(3) C112 0.015(4) 0.018(4) 0.025(4) -0.002(3) 0.005(3) -0.006(3) C113 0.011(3) 0.018(4) 0.016(3) -0.006(3) 0.000(3) -0.003(3) C114 0.019(4) 0.019(4) 0.014(4) -0.006(3) 0.002(3) -0.004(3) C115 0.007(3) 0.026(4) 0.027(4) -0.002(3) 0.006(3) -0.004(3) C116 0.018(4) 0.022(4) 0.028(4) -0.001(4) -0.001(3) 0.003(3) C117 0.025(4) 0.027(4) 0.020(4) 0.008(3) 0.001(3) 0.008(3) C118 0.017(4) 0.020(4) 0.023(4) 0.000(3) 0.003(3) 0.006(3) C119 0.014(4) 0.032(4) 0.027(4) 0.003(4) 0.003(3) 0.000(3) C120 0.016(4) 0.051(6) 0.049(5) -0.007(5) -0.010(4) 0.006(4) C121 0.024(4) 0.039(5) 0.042(5) 0.014(4) 0.008(4) -0.003(4) C122 0.008(3) 0.025(4) 0.015(4) -0.012(3) 0.000(3) -0.002(3) C123 0.015(4) 0.031(5) 0.017(4) -0.005(3) 0.003(3) -0.006(3) C124 0.016(4) 0.034(5) 0.032(5) -0.011(4) 0.011(3) -0.013(3) C125 0.007(3) 0.033(5) 0.026(4) -0.010(4) 0.000(3) -0.002(3) C126 0.012(4) 0.033(5) 0.024(4) -0.006(3) 0.000(3) 0.007(3) C127 0.008(3) 0.024(4) 0.017(4) -0.002(3) 0.005(3) 0.000(3) C128 0.019(4) 0.036(5) 0.035(5) -0.002(4) 0.003(4) -0.008(3) C129 0.008(4) 0.052(6) 0.044(5) -0.011(4) 0.004(4) 0.000(3) C130 0.016(4) 0.033(5) 0.033(5) 0.004(4) 0.002(3) 0.001(3) C131 0.021(4) 0.019(4) 0.021(4) -0.005(3) -0.002(3) 0.002(3) C132 0.019(4) 0.024(4) 0.018(4) -0.003(3) 0.004(3) 0.001(3) C133 0.016(4) 0.035(5) 0.017(4) -0.001(3) 0.000(3) 0.000(3) C134 0.037(5) 0.030(5) 0.008(4) -0.002(3) -0.005(3) 0.001(4) C135 0.036(5) 0.041(5) 0.020(4) -0.007(4) 0.005(4) 0.010(4) C136 0.025(4) 0.045(5) 0.020(4) 0.001(4) 0.004(3) 0.015(4) C200 0.020(4) 0.045(5) 0.034(5) 0.000(4) 0.009(4) 0.003(4) Cl1 0.0373(12) 0.0566(15) 0.0442(13) -0.0067(12) -0.0182(11) 0.0128(11) Cl2 0.0263(10) 0.0344(12) 0.0333(11) -0.0004(9) -0.0013(9) 0.0012(9) _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 N1 2.027(5) . ? Pt1 N2 2.044(5) . ? Pt1 S1 2.2321(18) . ? Pt1 S2 2.2439(17) . ? N1 C1 1.297(7) . ? N1 C13 1.462(7) . ? N2 C11 1.298(7) . ? N2 C22 1.462(7) . ? S1 C32 1.751(7) . ? S2 C31 1.746(7) . ? C1 C2 1.457(8) . ? C1 C11 1.466(8) . ? C2 C3 1.384(8) . ? C2 C12 1.428(8) . ? C3 C4 1.390(9) . ? C4 C5 1.373(9) . ? C5 C6 1.426(9) . ? C6 C12 1.385(9) . ? C6 C7 1.443(9) . ? C7 C8 1.370(8) . ? C8 C9 1.413(9) . ? C9 C10 1.383(8) . ? C10 C12 1.419(8) . ? C10 C11 1.449(9) . ? C13 C14 1.367(8) . ? C13 C18 1.409(9) . ? C14 C15 1.391(8) . ? C14 C19 1.513(8) . ? C15 C16 1.393(9) . ? C16 C17 1.381(9) . ? C16 C20 1.520(8) . ? C17 C18 1.387(8) . ? C18 C21 1.500(9) . ? C22 C23 1.390(8) . ? C22 C27 1.393(8) . ? C23 C24 1.398(8) . ? C23 C28 1.489(9) . ? C24 C25 1.349(9) . ? C25 C26 1.402(9) . ? C25 C29 1.517(8) . ? C26 C27 1.394(8) . ? C27 C30 1.503(9) . ? C31 C32 1.393(8) . ? C31 C36 1.421(8) . ? C32 C33 1.386(9) . ? C33 C34 1.373(9) . ? C34 C35 1.406(9) . ? C35 C36 1.363(9) . ? Pt101 N101 2.053(5) . ? Pt101 N102 2.054(5) . ? Pt101 S101 2.2409(18) . ? Pt101 S102 2.2439(17) . ? N101 C101 1.289(8) . ? N101 C113 1.462(7) . ? N102 C111 1.288(7) . ? N102 C122 1.457(7) . ? S101 C132 1.744(6) . ? S102 C131 1.747(7) . ? C101 C102 1.462(8) . ? C101 C111 1.466(8) . ? C102 C103 1.374(8) . ? C102 C112 1.426(9) . ? C103 C104 1.410(9) . ? C104 C105 1.362(9) . ? C105 C106 1.435(8) . ? C106 C112 1.408(9) . ? C106 C107 1.431(9) . ? C107 C108 1.371(9) . ? C108 C109 1.405(9) . ? C109 C110 1.380(9) . ? C110 C112 1.422(8) . ? C110 C111 1.447(9) . ? C113 C118 1.386(9) . ? C113 C114 1.393(8) . ? C114 C115 1.397(8) . ? C114 C119 1.507(9) . ? C115 C116 1.379(9) . ? C116 C117 1.388(8) . ? C116 C120 1.510(9) . ? C117 C118 1.394(8) . ? C118 C121 1.519(8) . ? C122 C127 1.382(9) . ? C122 C123 1.399(8) . ? C123 C124 1.397(9) . ? C123 C128 1.494(9) . ? C124 C125 1.385(9) . ? C125 C126 1.388(9) . ? C125 C129 1.505(8) . ? C126 C127 1.396(8) . ? C127 C130 1.517(8) . ? C131 C136 1.377(9) . ? C131 C132 1.422(9) . ? C132 C133 1.392(9) . ? C133 C134 1.358(8) . ? C134 C135 1.385(9) . ? C135 C136 1.376(9) . ? C200 Cl1 1.748(7) . ? C200 Cl2 1.759(7) . ? C300 Cl3 1.518(15) . ? C300 Cl4 1.661(15) . ? Cl3 Cl3 2.02(3) 3_476 ? Cl3 Cl4 2.409(16) . ? 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 N1 Pt1 N2 79.9(2) . . ? N1 Pt1 S1 93.86(15) . . ? N2 Pt1 S1 172.12(15) . . ? N1 Pt1 S2 175.43(15) . . ? N2 Pt1 S2 96.04(15) . . ? S1 Pt1 S2 90.37(6) . . ? C1 N1 C13 117.8(5) . . ? C1 N1 Pt1 113.9(4) . . ? C13 N1 Pt1 128.3(4) . . ? C11 N2 C22 119.3(6) . . ? C11 N2 Pt1 113.5(4) . . ? C22 N2 Pt1 127.0(4) . . ? C32 S1 Pt1 104.5(2) . . ? C31 S2 Pt1 103.8(2) . . ? N1 C1 C2 135.9(6) . . ? N1 C1 C11 116.4(5) . . ? C2 C1 C11 107.7(6) . . ? C3 C2 C12 118.4(6) . . ? C3 C2 C1 135.7(6) . . ? C12 C2 C1 105.9(5) . . ? C2 C3 C4 118.4(6) . . ? C5 C4 C3 123.3(6) . . ? C4 C5 C6 120.3(6) . . ? C12 C6 C5 115.8(6) . . ? C12 C6 C7 117.0(6) . . ? C5 C6 C7 127.1(7) . . ? C8 C7 C6 118.8(6) . . ? C7 C8 C9 123.4(6) . . ? C10 C9 C8 118.9(6) . . ? C9 C10 C12 117.9(6) . . ? C9 C10 C11 135.9(6) . . ? C12 C10 C11 106.2(5) . . ? N2 C11 C10 135.8(6) . . ? N2 C11 C1 116.0(6) . . ? C10 C11 C1 108.2(5) . . ? C6 C12 C10 124.1(6) . . ? C6 C12 C2 123.8(6) . . ? C10 C12 C2 112.1(6) . . ? C14 C13 C18 122.5(6) . . ? C14 C13 N1 118.7(6) . . ? C18 C13 N1 118.7(6) . . ? C13 C14 C15 118.9(6) . . ? C13 C14 C19 121.6(6) . . ? C15 C14 C19 119.5(6) . . ? C14 C15 C16 120.5(6) . . ? C17 C16 C15 118.9(6) . . ? C17 C16 C20 121.8(6) . . ? C15 C16 C20 119.3(6) . . ? C16 C17 C18 122.4(6) . . ? C17 C18 C13 116.6(6) . . ? C17 C18 C21 120.6(6) . . ? C13 C18 C21 122.7(5) . . ? C23 C22 C27 123.9(6) . . ? C23 C22 N2 118.8(6) . . ? C27 C22 N2 117.3(6) . . ? C22 C23 C24 115.6(6) . . ? C22 C23 C28 123.1(6) . . ? C24 C23 C28 121.3(6) . . ? C25 C24 C23 123.8(7) . . ? C24 C25 C26 118.5(6) . . ? C24 C25 C29 122.9(6) . . ? C26 C25 C29 118.6(6) . . ? C27 C26 C25 121.4(6) . . ? C22 C27 C26 116.7(6) . . ? C22 C27 C30 123.1(6) . . ? C26 C27 C30 120.2(6) . . ? C32 C31 C36 118.5(6) . . ? C32 C31 S2 121.2(5) . . ? C36 C31 S2 120.3(5) . . ? C33 C32 C31 119.9(6) . . ? C33 C32 S1 120.0(5) . . ? C31 C32 S1 120.1(5) . . ? C34 C33 C32 121.1(6) . . ? C33 C34 C35 120.0(7) . . ? C36 C35 C34 119.3(7) . . ? C35 C36 C31 121.2(6) . . ? N101 Pt101 N102 79.2(2) . . ? N101 Pt101 S101 95.90(15) . . ? N102 Pt101 S101 174.69(15) . . ? N101 Pt101 S102 173.95(15) . . ? N102 Pt101 S102 94.99(15) . . ? S101 Pt101 S102 89.98(6) . . ? C101 N101 C113 119.7(5) . . ? C101 N101 Pt101 113.7(4) . . ? C113 N101 Pt101 126.6(4) . . ? C111 N102 C122 120.7(5) . . ? C111 N102 Pt101 113.9(4) . . ? C122 N102 Pt101 125.4(4) . . ? C132 S101 Pt101 104.9(2) . . ? C131 S102 Pt101 105.0(2) . . ? N101 C101 C102 135.3(6) . . ? N101 C101 C111 116.7(6) . . ? C102 C101 C111 107.9(6) . . ? C103 C102 C112 119.4(6) . . ? C103 C102 C101 136.2(6) . . ? C112 C102 C101 104.4(5) . . ? C102 C103 C104 118.3(7) . . ? C105 C104 C103 123.4(6) . . ? C104 C105 C106 120.2(7) . . ? C112 C106 C107 116.3(6) . . ? C112 C106 C105 116.1(6) . . ? C107 C106 C105 127.5(6) . . ? C108 C107 C106 119.7(6) . . ? C107 C108 C109 123.4(7) . . ? C110 C109 C108 118.7(6) . . ? C109 C110 C112 118.7(6) . . ? C109 C110 C111 136.9(6) . . ? C112 C110 C111 104.4(6) . . ? N102 C111 C110 134.5(6) . . ? N102 C111 C101 116.4(6) . . ? C110 C111 C101 109.1(6) . . ? C106 C112 C110 123.1(6) . . ? C106 C112 C102 122.7(6) . . ? C110 C112 C102 114.1(6) . . ? C118 C113 C114 123.0(6) . . ? C118 C113 N101 118.1(5) . . ? C114 C113 N101 118.9(6) . . ? C113 C114 C115 117.1(6) . . ? C113 C114 C119 122.4(6) . . ? C115 C114 C119 120.4(6) . . ? C116 C115 C114 122.3(6) . . ? C115 C116 C117 117.9(6) . . ? C115 C116 C120 120.8(6) . . ? C117 C116 C120 121.3(7) . . ? C116 C117 C118 122.7(6) . . ? C113 C118 C117 116.9(6) . . ? C113 C118 C121 122.8(6) . . ? C117 C118 C121 120.3(6) . . ? C127 C122 C123 123.9(6) . . ? C127 C122 N102 118.9(5) . . ? C123 C122 N102 117.2(6) . . ? C124 C123 C122 115.6(7) . . ? C124 C123 C128 121.3(6) . . ? C122 C123 C128 123.2(6) . . ? C125 C124 C123 123.2(6) . . ? C124 C125 C126 118.4(6) . . ? C124 C125 C129 121.5(6) . . ? C126 C125 C129 120.1(7) . . ? C125 C126 C127 121.4(7) . . ? C122 C127 C126 117.6(6) . . ? C122 C127 C130 122.3(6) . . ? C126 C127 C130 120.1(6) . . ? C136 C131 C132 118.7(6) . . ? C136 C131 S102 121.6(5) . . ? C132 C131 S102 119.7(5) . . ? C133 C132 C131 118.7(6) . . ? C133 C132 S101 120.8(5) . . ? C131 C132 S101 120.4(5) . . ? C134 C133 C132 121.6(6) . . ? C133 C134 C135 119.5(7) . . ? C136 C135 C134 120.5(7) . . ? C135 C136 C131 120.9(7) . . ? Cl1 C200 Cl2 112.2(4) . . ? Cl3 C300 Cl4 98.4(12) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.039 _refine_diff_density_min -1.415 _refine_diff_density_rms 0.159 #===END data_5 _database_code_depnum_ccdc_archive 'CCDC 651112' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H30 Cl6 N2 Pt S5' _chemical_formula_weight 1046.70 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' 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 15.048(4) _cell_length_b 11.847(4) _cell_length_c 21.948(7) _cell_angle_alpha 90.00 _cell_angle_beta 94.33(2) _cell_angle_gamma 90.00 _cell_volume 3902(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 374 _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour 'Dark red' _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.782 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2056 _exptl_absorpt_coefficient_mu 4.305 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_correction_T_min 0.544 _exptl_absorpt_correction_T_max 0.893 _exptl_absorpt_process_details XPREP _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 26993 _diffrn_reflns_av_R_equivalents 0.0494 _diffrn_reflns_av_sigmaI/netI 0.0590 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8951 _reflns_number_gt 7442 _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^)+(0.0305P)^2^+5.7154P] 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 8951 _refine_ls_number_parameters 476 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0486 _refine_ls_R_factor_gt 0.0377 _refine_ls_wR_factor_ref 0.0850 _refine_ls_wR_factor_gt 0.0812 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.006 _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 1.748079(10) 0.675690(15) 1.705561(8) 0.01490(6) Uani 1 1 d . . . N1 N 1.8302(2) 0.8011(3) 1.74016(16) 0.0141(8) Uani 1 1 d . . . N2 N 1.6639(2) 0.7543(3) 1.76076(16) 0.0156(8) Uani 1 1 d . . . C1 C 1.7926(3) 0.8668(4) 1.7783(2) 0.0161(9) Uani 1 1 d . . . C2 C 1.8217(3) 0.9623(4) 1.8173(2) 0.0157(9) Uani 1 1 d . . . C3 C 1.8997(3) 1.0218(4) 1.8286(2) 0.0185(9) Uani 1 1 d . . . H3A H 1.9512 1.0039 1.8081 0.022 Uiso 1 1 calc R . . C4 C 1.9004(3) 1.1106(4) 1.8717(2) 0.0184(9) Uani 1 1 d . . . H4A H 1.9540 1.1519 1.8802 0.022 Uiso 1 1 calc R . . C5 C 1.8273(3) 1.1396(4) 1.9017(2) 0.0183(9) Uani 1 1 d . . . H5A H 1.8312 1.2002 1.9302 0.022 Uiso 1 1 calc R . . C6 C 1.7452(3) 1.0799(4) 1.8908(2) 0.0165(9) Uani 1 1 d . . . C7 C 1.6627(3) 1.1012(4) 1.9169(2) 0.0196(10) Uani 1 1 d . . . H7A H 1.6585 1.1614 1.9452 0.023 Uiso 1 1 calc R . . C8 C 1.5895(3) 1.0351(4) 1.9013(2) 0.0212(10) Uani 1 1 d . . . H8A H 1.5355 1.0509 1.9195 0.025 Uiso 1 1 calc R . . C9 C 1.5908(3) 0.9447(4) 1.8594(2) 0.0186(10) Uani 1 1 d . . . H9A H 1.5391 0.9004 1.8495 0.022 Uiso 1 1 calc R . . C10 C 1.6695(3) 0.9228(4) 1.83328(19) 0.0147(9) Uani 1 1 d . . . C11 C 1.6991(3) 0.8407(4) 1.7890(2) 0.0152(9) Uani 1 1 d . . . C12 C 1.7458(3) 0.9916(4) 1.84900(19) 0.0152(9) Uani 1 1 d . . . C13 C 1.9229(3) 0.8179(4) 1.7293(2) 0.0154(9) Uani 1 1 d . . . C14 C 1.9441(3) 0.8836(4) 1.6795(2) 0.0176(9) Uani 1 1 d . . . C15 C 2.0342(3) 0.8986(4) 1.6712(2) 0.0220(10) Uani 1 1 d . . . H15A H 2.0504 0.9411 1.6371 0.026 Uiso 1 1 calc R . . C16 C 2.1010(3) 0.8540(4) 1.7107(2) 0.0236(11) Uani 1 1 d . . . C17 C 2.0764(3) 0.7894(4) 1.7599(2) 0.0240(11) Uani 1 1 d . . . H17A H 2.1217 0.7580 1.7873 0.029 Uiso 1 1 calc R . . C18 C 1.9882(3) 0.7696(4) 1.7700(2) 0.0180(9) Uani 1 1 d . . . C19 C 1.8730(3) 0.9376(4) 1.6374(2) 0.0236(11) Uani 1 1 d . . . H19A H 1.8268 0.8819 1.6256 0.035 Uiso 1 1 calc R . . H19B H 1.8994 0.9654 1.6008 0.035 Uiso 1 1 calc R . . H19C H 1.8465 1.0009 1.6584 0.035 Uiso 1 1 calc R . . C20 C 2.1985(3) 0.8760(5) 1.7018(3) 0.0337(13) Uani 1 1 d . . . H20A H 2.2043 0.9042 1.6603 0.051 Uiso 1 1 calc R . . H20B H 2.2323 0.8056 1.7078 0.051 Uiso 1 1 calc R . . H20C H 2.2219 0.9323 1.7315 0.051 Uiso 1 1 calc R . . C21 C 1.9626(3) 0.7002(4) 1.8234(2) 0.0265(11) Uani 1 1 d . . . H21A H 1.9238 0.6380 1.8086 0.040 Uiso 1 1 calc R . . H21B H 1.9309 0.7479 1.8511 0.040 Uiso 1 1 calc R . . H21C H 2.0165 0.6695 1.8452 0.040 Uiso 1 1 calc R . . C22 C 1.5759(3) 0.7149(4) 1.7741(2) 0.0147(9) Uani 1 1 d . . . C23 C 1.5025(3) 0.7411(4) 1.7346(2) 0.0173(9) Uani 1 1 d . . . C24 C 1.4201(3) 0.6966(4) 1.7478(2) 0.0191(10) Uani 1 1 d . . . H24A H 1.3693 0.7120 1.7208 0.023 Uiso 1 1 calc R . . C25 C 1.4103(3) 0.6306(4) 1.7991(2) 0.0183(9) Uani 1 1 d . . . C26 C 1.4856(3) 0.6101(4) 1.8386(2) 0.0195(10) Uani 1 1 d . . . H26A H 1.4793 0.5684 1.8750 0.023 Uiso 1 1 calc R . . C27 C 1.5696(3) 0.6490(4) 1.8263(2) 0.0173(9) Uani 1 1 d . . . C28 C 1.5081(3) 0.8178(5) 1.6799(2) 0.0324(13) Uani 1 1 d . . . H28A H 1.4680 0.7899 1.6459 0.049 Uiso 1 1 calc R . . H28B H 1.5694 0.8188 1.6677 0.049 Uiso 1 1 calc R . . H28C H 1.4904 0.8945 1.6906 0.049 Uiso 1 1 calc R . . C29 C 1.3202(3) 0.5820(4) 1.8123(2) 0.0236(11) Uani 1 1 d . . . H29A H 1.2739 0.6129 1.7832 0.035 Uiso 1 1 calc R . . H29B H 1.3069 0.6020 1.8540 0.035 Uiso 1 1 calc R . . H29C H 1.3217 0.4996 1.8083 0.035 Uiso 1 1 calc R . . C30 C 1.6502(3) 0.6225(5) 1.8684(2) 0.0300(12) Uani 1 1 d . . . H30A H 1.6977 0.5933 1.8446 0.045 Uiso 1 1 calc R . . H30B H 1.6346 0.5656 1.8983 0.045 Uiso 1 1 calc R . . H30C H 1.6708 0.6913 1.8899 0.045 Uiso 1 1 calc R . . S1 S 1.85238(7) 0.59601(10) 1.65055(5) 0.0202(2) Uani 1 1 d . . . S2 S 1.64708(7) 0.54301(10) 1.67515(5) 0.0190(2) Uani 1 1 d . . . C31 C 1.7099(3) 0.4558(4) 1.6313(2) 0.0188(9) Uani 1 1 d . . . C32 C 1.7958(3) 0.4778(4) 1.6205(2) 0.0202(10) Uani 1 1 d . . . S3 S 1.84699(8) 0.37809(11) 1.57591(6) 0.0231(3) Uani 1 1 d . . . S4 S 1.66433(8) 0.33257(10) 1.59880(6) 0.0232(3) Uani 1 1 d . . . C33 C 1.7584(3) 0.2861(4) 1.5653(2) 0.0215(10) Uani 1 1 d . . . S5 S 1.75878(9) 0.16492(11) 1.52716(6) 0.0278(3) Uani 1 1 d . . . C50 C 1.0864(4) 0.2266(5) 0.4980(3) 0.0372(13) Uani 1 1 d . . . H50 H 1.1051 0.2289 0.4552 0.045 Uiso 1 1 calc R . . Cl1 Cl 1.15500(9) 0.12878(15) 0.54039(7) 0.0439(4) Uani 1 1 d . . . Cl2 Cl 0.97622(9) 0.17984(13) 0.49574(6) 0.0380(3) Uani 1 1 d . . . Cl3 Cl 1.09353(11) 0.36411(14) 0.52835(8) 0.0499(4) Uani 1 1 d . . . Cl6 Cl 1.34931(9) 1.38963(13) 1.95032(7) 0.0409(3) Uani 1 1 d D . . Cl5 Cl 1.30509(17) 1.1618(3) 1.99149(17) 0.0298(10) Uani 0.613(13) 1 d P A 1 Cl4 Cl 1.48772(16) 1.2365(4) 2.00485(17) 0.0351(11) Uani 0.613(13) 1 d P A 1 C51 C 1.3830(7) 1.2414(14) 1.9591(8) 0.023(3) Uani 0.613(13) 1 d P A 1 H51A H 1.3922 1.2098 1.9178 0.028 Uiso 0.613(13) 1 calc PR A 1 Cl5' Cl 1.5144(9) 1.3012(15) 1.9871(4) 0.101(6) Uani 0.387(13) 1 d PD A 2 Cl4' Cl 1.349(2) 1.1683(9) 1.9930(6) 0.170(7) Uani 0.387(13) 1 d PD A 2 C51' C 1.4088(11) 1.2639(16) 1.9538(15) 0.038(7) Uani 0.387(13) 1 d PD A 2 H51B H 1.4148 1.2355 1.9114 0.046 Uiso 0.387(13) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.00903(8) 0.01852(10) 0.01743(9) -0.00506(7) 0.00289(6) -0.00201(7) N1 0.0084(15) 0.016(2) 0.0176(19) 0.0017(14) 0.0012(14) -0.0014(14) N2 0.0123(16) 0.018(2) 0.0172(19) -0.0012(15) 0.0057(14) -0.0001(15) C1 0.013(2) 0.017(2) 0.018(2) 0.0022(18) 0.0019(17) 0.0012(18) C2 0.0130(19) 0.017(2) 0.017(2) 0.0004(18) 0.0020(17) 0.0044(17) C3 0.0134(19) 0.019(2) 0.023(2) 0.0016(19) 0.0047(18) 0.0010(18) C4 0.014(2) 0.018(2) 0.024(2) 0.0001(19) 0.0018(18) -0.0033(18) C5 0.018(2) 0.015(2) 0.021(2) -0.0029(18) 0.0006(18) -0.0007(18) C6 0.015(2) 0.017(2) 0.017(2) -0.0007(18) -0.0014(17) 0.0030(18) C7 0.017(2) 0.016(2) 0.026(3) -0.0058(19) 0.0024(18) 0.0020(18) C8 0.0122(19) 0.023(3) 0.028(3) -0.004(2) 0.0059(18) 0.0008(19) C9 0.0129(19) 0.018(2) 0.025(2) -0.0027(19) 0.0012(18) -0.0011(18) C10 0.0141(19) 0.013(2) 0.017(2) -0.0003(17) 0.0001(17) 0.0003(17) C11 0.0128(19) 0.016(2) 0.017(2) 0.0012(17) 0.0008(16) 0.0001(17) C12 0.015(2) 0.015(2) 0.016(2) 0.0022(17) -0.0018(17) 0.0002(17) C13 0.0094(18) 0.017(2) 0.020(2) -0.0059(18) 0.0021(16) -0.0030(17) C14 0.015(2) 0.019(2) 0.019(2) -0.0052(18) 0.0038(17) 0.0029(18) C15 0.018(2) 0.019(3) 0.031(3) -0.004(2) 0.013(2) -0.0045(19) C16 0.014(2) 0.021(3) 0.036(3) -0.011(2) 0.006(2) -0.0014(19) C17 0.014(2) 0.023(3) 0.034(3) -0.005(2) -0.004(2) 0.0036(19) C18 0.015(2) 0.017(2) 0.021(2) -0.0079(19) 0.0004(18) -0.0009(18) C19 0.018(2) 0.031(3) 0.022(3) 0.002(2) 0.0020(19) 0.004(2) C20 0.012(2) 0.040(3) 0.050(4) -0.008(3) 0.009(2) -0.004(2) C21 0.024(2) 0.029(3) 0.026(3) 0.006(2) -0.002(2) 0.003(2) C22 0.0083(18) 0.015(2) 0.021(2) -0.0046(18) 0.0027(17) -0.0018(16) C23 0.0120(19) 0.022(3) 0.018(2) 0.0030(18) 0.0026(17) -0.0004(18) C24 0.0100(19) 0.023(3) 0.025(2) -0.0017(19) 0.0011(17) 0.0004(18) C25 0.015(2) 0.019(2) 0.021(2) -0.0056(19) 0.0075(18) -0.0075(18) C26 0.021(2) 0.019(3) 0.019(2) -0.0042(18) 0.0039(18) -0.0021(19) C27 0.018(2) 0.017(2) 0.017(2) -0.0043(17) 0.0033(18) 0.0003(18) C28 0.022(2) 0.040(3) 0.034(3) 0.017(3) -0.002(2) -0.003(2) C29 0.013(2) 0.031(3) 0.028(3) -0.006(2) 0.0094(19) -0.010(2) C30 0.024(2) 0.039(3) 0.026(3) 0.008(2) -0.005(2) -0.004(2) S1 0.0123(5) 0.0237(6) 0.0252(6) -0.0087(5) 0.0054(4) -0.0029(4) S2 0.0115(5) 0.0222(6) 0.0236(6) -0.0068(5) 0.0037(4) -0.0034(4) C31 0.020(2) 0.019(2) 0.018(2) -0.0039(18) 0.0011(18) -0.0016(19) C32 0.017(2) 0.023(3) 0.022(2) -0.007(2) 0.0046(18) -0.0023(19) S3 0.0219(6) 0.0236(7) 0.0242(6) -0.0056(5) 0.0059(5) -0.0002(5) S4 0.0226(6) 0.0222(6) 0.0254(6) -0.0050(5) 0.0049(5) -0.0048(5) C33 0.030(2) 0.021(2) 0.013(2) 0.0029(18) 0.0036(19) 0.000(2) S5 0.0404(7) 0.0187(7) 0.0250(7) -0.0040(5) 0.0076(5) -0.0026(6) C50 0.047(3) 0.035(3) 0.029(3) -0.008(2) -0.001(3) 0.002(3) Cl1 0.0294(7) 0.0581(10) 0.0434(9) 0.0011(7) -0.0023(6) 0.0103(7) Cl2 0.0369(7) 0.0395(8) 0.0361(8) -0.0019(6) -0.0058(6) 0.0122(6) Cl3 0.0589(10) 0.0431(9) 0.0486(9) -0.0157(7) 0.0098(8) -0.0050(8) Cl6 0.0353(7) 0.0450(9) 0.0435(8) 0.0077(7) 0.0100(6) 0.0087(7) Cl5 0.0358(17) 0.0269(16) 0.0263(14) 0.0004(10) -0.0005(10) 0.0002(10) Cl4 0.0224(12) 0.050(2) 0.0314(16) -0.0095(13) -0.0058(9) 0.0144(12) C51 0.005(4) 0.052(8) 0.013(5) 0.002(5) 0.006(4) 0.009(5) Cl5' 0.100(7) 0.139(11) 0.058(4) -0.029(6) -0.030(5) 0.092(8) Cl4' 0.37(2) 0.065(6) 0.084(7) -0.006(4) 0.081(11) -0.035(10) C51' 0.043(15) 0.036(12) 0.037(11) 0.001(8) 0.017(13) 0.005(11) _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 N1 2.042(4) . ? Pt1 N2 2.042(3) . ? Pt1 S2 2.2523(12) . ? Pt1 S1 2.2580(12) . ? N1 C1 1.302(6) . ? N1 C13 1.448(5) . ? N2 C11 1.291(6) . ? N2 C22 1.455(5) . ? C1 C2 1.466(6) . ? C1 C11 1.477(6) . ? C2 C3 1.375(6) . ? C2 C12 1.424(6) . ? C3 C4 1.414(6) . ? C4 C5 1.368(6) . ? C5 C6 1.428(6) . ? C6 C12 1.391(6) . ? C6 C7 1.428(6) . ? C7 C8 1.374(6) . ? C8 C9 1.413(6) . ? C9 C10 1.379(6) . ? C10 C12 1.429(6) . ? C10 C11 1.466(6) . ? C13 C14 1.397(6) . ? C13 C18 1.400(6) . ? C14 C15 1.393(6) . ? C14 C19 1.503(6) . ? C15 C16 1.382(7) . ? C16 C17 1.396(7) . ? C16 C20 1.517(6) . ? C17 C18 1.383(6) . ? C18 C21 1.504(7) . ? C22 C23 1.387(6) . ? C22 C27 1.394(6) . ? C23 C24 1.397(6) . ? C23 C28 1.514(6) . ? C24 C25 1.388(7) . ? C25 C26 1.395(6) . ? C25 C29 1.521(6) . ? C26 C27 1.392(6) . ? C27 C30 1.502(6) . ? S1 C32 1.743(5) . ? S2 C31 1.738(5) . ? C31 C32 1.357(6) . ? C31 S4 1.743(5) . ? C32 S3 1.749(5) . ? S3 C33 1.724(5) . ? S4 C33 1.734(5) . ? C33 S5 1.662(5) . ? C50 Cl2 1.745(6) . ? C50 Cl3 1.760(6) . ? C50 Cl1 1.770(6) . ? Cl6 C51' 1.736(17) . ? Cl6 C51 1.834(15) . ? Cl5 C51 1.702(13) . ? Cl4 C51 1.804(13) . ? Cl5' C51' 1.754(18) . ? Cl4' C51' 1.719(16) . ? 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 N1 Pt1 N2 80.37(14) . . ? N1 Pt1 S2 173.65(10) . . ? N2 Pt1 S2 93.38(11) . . ? N1 Pt1 S1 94.45(10) . . ? N2 Pt1 S1 174.33(10) . . ? S2 Pt1 S1 91.75(4) . . ? C1 N1 C13 119.7(4) . . ? C1 N1 Pt1 113.2(3) . . ? C13 N1 Pt1 127.0(3) . . ? C11 N2 C22 120.3(4) . . ? C11 N2 Pt1 113.4(3) . . ? C22 N2 Pt1 126.0(3) . . ? N1 C1 C2 135.3(4) . . ? N1 C1 C11 116.3(4) . . ? C2 C1 C11 108.3(4) . . ? C3 C2 C12 119.5(4) . . ? C3 C2 C1 135.6(4) . . ? C12 C2 C1 105.0(4) . . ? C2 C3 C4 117.7(4) . . ? C5 C4 C3 122.9(4) . . ? C4 C5 C6 120.8(4) . . ? C12 C6 C5 115.7(4) . . ? C12 C6 C7 116.6(4) . . ? C5 C6 C7 127.7(4) . . ? C8 C7 C6 120.2(4) . . ? C7 C8 C9 122.9(4) . . ? C10 C9 C8 117.9(4) . . ? C9 C10 C12 119.4(4) . . ? C9 C10 C11 135.5(4) . . ? C12 C10 C11 105.1(4) . . ? N2 C11 C10 135.3(4) . . ? N2 C11 C1 116.7(4) . . ? C10 C11 C1 107.9(4) . . ? C6 C12 C2 123.5(4) . . ? C6 C12 C10 122.8(4) . . ? C2 C12 C10 113.7(4) . . ? C14 C13 C18 122.5(4) . . ? C14 C13 N1 119.1(4) . . ? C18 C13 N1 118.4(4) . . ? C15 C14 C13 117.1(4) . . ? C15 C14 C19 121.4(4) . . ? C13 C14 C19 121.5(4) . . ? C16 C15 C14 122.5(5) . . ? C15 C16 C17 118.2(4) . . ? C15 C16 C20 121.2(5) . . ? C17 C16 C20 120.6(5) . . ? C18 C17 C16 122.1(4) . . ? C17 C18 C13 117.6(4) . . ? C17 C18 C21 121.5(4) . . ? C13 C18 C21 120.9(4) . . ? C23 C22 C27 122.6(4) . . ? C23 C22 N2 119.7(4) . . ? C27 C22 N2 117.7(4) . . ? C22 C23 C24 117.6(4) . . ? C22 C23 C28 122.8(4) . . ? C24 C23 C28 119.6(4) . . ? C25 C24 C23 122.1(4) . . ? C24 C25 C26 118.1(4) . . ? C24 C25 C29 121.3(4) . . ? C26 C25 C29 120.6(4) . . ? C27 C26 C25 121.9(4) . . ? C26 C27 C22 117.7(4) . . ? C26 C27 C30 120.9(4) . . ? C22 C27 C30 121.4(4) . . ? C32 S1 Pt1 101.47(15) . . ? C31 S2 Pt1 101.30(16) . . ? C32 C31 S2 123.2(4) . . ? C32 C31 S4 116.1(4) . . ? S2 C31 S4 120.7(3) . . ? C31 C32 S1 122.2(4) . . ? C31 C32 S3 115.7(4) . . ? S1 C32 S3 122.1(2) . . ? C33 S3 C32 97.7(2) . . ? C33 S4 C31 97.6(2) . . ? S5 C33 S3 125.6(3) . . ? S5 C33 S4 121.4(3) . . ? S3 C33 S4 112.9(3) . . ? Cl2 C50 Cl3 109.6(3) . . ? Cl2 C50 Cl1 108.8(3) . . ? Cl3 C50 Cl1 112.9(3) . . ? Cl5 C51 Cl4 110.5(7) . . ? Cl5 C51 Cl6 112.4(7) . . ? Cl4 C51 Cl6 108.2(9) . . ? Cl4' C51' Cl6 107.4(12) . . ? Cl4' C51' Cl5' 116.8(16) . . ? Cl6 C51' Cl5' 104.5(12) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 2.536 _refine_diff_density_min -1.155 _refine_diff_density_rms 0.141