# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1892 data_str631 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C12 H30 N2 Pt2 S4' _chemical_formula_weight 720.80 _chemical_melting_point ? _chemical_compound_source ? 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pccn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 10.106(2) _cell_length_b 10.656(2) _cell_length_c 19.655(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2116.6(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 24 _cell_measurement_theta_min 9 _cell_measurement_theta_max 12 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.68 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.262 _exptl_crystal_density_method ? _exptl_crystal_F_000 1344 _exptl_absorpt_coefficient_mu 13.592 _exptl_absorpt_correction_type 'psi scans' _exptl_absorpt_correction_T_min 0.999 _exptl_absorpt_correction_T_max 0.114 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Nicolet R3mV ' _diffrn_measurement_method ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 3550 _diffrn_reflns_av_R_equivalents 0.1000 _diffrn_reflns_av_sigmaI/netI 0.0941 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.78 _diffrn_reflns_theta_max 25.06 _reflns_number_total 1866 _reflns_number_observed 1349 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Nicolet P3' _computing_cell_refinement 'Nicolet P3' _computing_data_reduction XDISK _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics XP _computing_publication_material CIFTAB _refine_special_details ; Refinement on F^2^ for ALL reflections except for 12 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+34.7089P] 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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1854 _refine_ls_number_parameters 91 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0774 _refine_ls_R_factor_obs 0.0522 _refine_ls_wR_factor_all 0.1846 _refine_ls_wR_factor_obs 0.1322 _refine_ls_goodness_of_fit_all 1.134 _refine_ls_goodness_of_fit_obs 1.033 _refine_ls_restrained_S_all 1.223 _refine_ls_restrained_S_obs 1.033 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.15027(6) 0.40083(5) 0.15686(3) 0.0297(3) Uani 1 d . . S1 S 0.3888(4) 0.3361(3) 0.1409(2) 0.0320(8) Uani 1 d . . S2 S 0.2097(5) 0.4321(4) 0.0351(2) 0.0416(10) Uani 1 d . . N1 N 0.4520(15) 0.3448(12) 0.0055(7) 0.044(3) Uani 1 d . . C1 C -0.0503(19) 0.4524(23) 0.1557(10) 0.058(5) Uani 1 d . . H1A H -0.0801(19) 0.4673(23) 0.2014(10) 0.080 Uiso 1 d R . H1B H -0.0607(19) 0.5276(23) 0.1294(10) 0.080 Uiso 1 d R . H1C H -0.1017(19) 0.3862(23) 0.1358(10) 0.080 Uiso 1 d R . C2 C 0.1251(21) 0.3755(17) 0.2615(9) 0.052(5) Uani 1 d . . H2A H 0.0363(21) 0.3975(17) 0.2741(9) 0.080 Uiso 1 d R . H2B H 0.1414(21) 0.2893(17) 0.2730(9) 0.080 Uiso 1 d R . H2C H 0.1864(21) 0.4282(17) 0.2855(9) 0.080 Uiso 1 d R . C3 C 0.1929(21) 0.5881(15) 0.1803(10) 0.049(4) Uani 1 d . . H3A H 0.1125(21) 0.6336(15) 0.1888(10) 0.080 Uiso 1 d R . H3B H 0.2479(21) 0.5909(15) 0.2201(10) 0.080 Uiso 1 d R . H3C H 0.2389(21) 0.6257(15) 0.1427(10) 0.080 Uiso 1 d R . C4 C 0.3609(16) 0.3676(17) 0.0536(10) 0.045(4) Uani 1 d . . C5 C 0.5806(20) 0.2862(18) 0.0246(11) 0.066(6) Uani 1 d . . H5A H 0.5869(20) 0.2822(18) 0.0733(11) 0.080 Uiso 1 d R . H5B H 0.5848(20) 0.2028(18) 0.0061(11) 0.080 Uiso 1 d R . H5C H 0.6526(20) 0.3352(18) 0.0070(11) 0.080 Uiso 1 d R . C6 C 0.4224(20) 0.3608(20) -0.0672(9) 0.056(5) Uani 1 d . . H6A H 0.3374(20) 0.4000(20) -0.0722(9) 0.080 Uiso 1 d R . H6B H 0.4889(20) 0.4123(20) -0.0880(9) 0.080 Uiso 1 d R . H6C H 0.4211(20) 0.2800(20) -0.0888(9) 0.080 Uiso 1 d 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 0.0357(4) 0.0285(4) 0.0250(4) -0.0025(2) 0.0030(2) 0.0016(2) S1 0.036(2) 0.028(2) 0.032(2) 0.000(2) -0.004(2) -0.005(2) S2 0.054(2) 0.042(2) 0.028(2) 0.012(2) 0.000(2) -0.005(2) N1 0.060(9) 0.034(7) 0.037(7) -0.001(6) 0.019(7) 0.001(7) C1 0.045(10) 0.072(12) 0.057(13) -0.018(11) 0.001(9) 0.017(10) C2 0.077(13) 0.046(9) 0.033(9) -0.004(8) 0.029(10) 0.008(9) C3 0.071(12) 0.041(9) 0.033(9) -0.004(8) -0.007(10) 0.020(9) C4 0.037(9) 0.043(9) 0.054(11) -0.012(9) 0.012(8) -0.016(7) C5 0.069(13) 0.056(11) 0.072(13) -0.023(11) 0.049(12) -0.008(11) C6 0.068(13) 0.066(11) 0.033(9) 0.000(9) 0.034(9) -0.018(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 C2 2.09(2) . ? Pt1 C3 2.09(2) . ? Pt1 C1 2.10(2) . ? Pt1 S2 2.490(4) . ? Pt1 S1 2.527(4) . ? Pt1 S1 2.574(4) 2 ? S1 C4 1.77(2) . ? S1 Pt1 2.574(4) 2 ? S2 C4 1.71(2) . ? N1 C4 1.34(2) . ? N1 C6 1.47(2) . ? N1 C5 1.49(3) . ? 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 C2 Pt1 C3 86.1(7) . . ? C2 Pt1 C1 85.8(8) . . ? C3 Pt1 C1 87.2(9) . . ? C2 Pt1 S2 173.0(6) . . ? C3 Pt1 S2 92.0(5) . . ? C1 Pt1 S2 100.8(6) . . ? C2 Pt1 S1 101.7(6) . . ? C3 Pt1 S1 95.2(6) . . ? C1 Pt1 S1 172.3(5) . . ? S2 Pt1 S1 71.78(14) . . ? C2 Pt1 S1 88.5(5) . 2 ? C3 Pt1 S1 173.4(5) . 2 ? C1 Pt1 S1 96.2(7) . 2 ? S2 Pt1 S1 92.94(13) . 2 ? S1 Pt1 S1 82.16(13) . 2 ? C4 S1 Pt1 85.2(6) . . ? C4 S1 Pt1 106.2(6) . 2 ? Pt1 S1 Pt1 96.10(13) . 2 ? C4 S2 Pt1 87.6(7) . . ? C4 N1 C6 121.6(16) . . ? C4 N1 C5 119.8(16) . . ? C6 N1 C5 118.1(14) . . ? N1 C4 S2 122.3(15) . . ? N1 C4 S1 122.6(14) . . ? S2 C4 S1 115.1(10) . . ? _refine_diff_density_max 2.742 _refine_diff_density_min -2.625 _refine_diff_density_rms 0.335 data_str630 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C20 H30 N2 Pt2 S4' _chemical_formula_weight 816.88 _chemical_melting_point ? _chemical_compound_source ? 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' _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 10.611(2) _cell_length_b 17.725(4) _cell_length_c 14.373(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.37(3) _cell_angle_gamma 90.00 _cell_volume 2695.4(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 8 _cell_measurement_theta_max 11 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.77 _exptl_crystal_size_mid 0.44 _exptl_crystal_size_min 0.34 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.013 _exptl_crystal_density_method ? _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 10.687 _exptl_absorpt_correction_type 'psi scans' _exptl_absorpt_correction_T_min 0.969 _exptl_absorpt_correction_T_max 0.167 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Nicolet R3mV' _diffrn_measurement_method ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1% _diffrn_reflns_number 4750 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0502 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.57 _diffrn_reflns_theta_max 25.06 _reflns_number_total 4485 _reflns_number_observed 2988 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Nicolet P3' _computing_cell_refinement 'Nicolet P3' _computing_data_reduction XDISK _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics XP _computing_publication_material CIFTAB _refine_special_details ; Refinement on F^2^ for ALL reflections except for 43 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+141.9965P] 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 fixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4442 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1179 _refine_ls_R_factor_obs 0.0590 _refine_ls_wR_factor_all 0.2103 _refine_ls_wR_factor_obs 0.1316 _refine_ls_goodness_of_fit_all 1.110 _refine_ls_goodness_of_fit_obs 0.912 _refine_ls_restrained_S_all 1.179 _refine_ls_restrained_S_obs 0.912 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Pt1 Pt 0.04783(8) 0.21970(4) 0.01942(6) 0.0434(3) Uani 1 d . . Pt2 Pt 0.39349(8) 0.20097(5) -0.02164(6) 0.0459(3) Uani 1 d . . S1 S 0.1828(5) 0.2278(3) -0.1169(3) 0.0419(12) Uani 1 d . . S2 S 0.0708(6) 0.3552(3) -0.0215(4) 0.0509(13) Uani 1 d . . S3 S 0.2626(6) 0.2149(3) 0.1168(3) 0.0439(12) Uani 1 d . . S4 S 0.4178(6) 0.3323(3) 0.0366(4) 0.0545(14) Uani 1 d . . N1 N 0.2156(18) 0.3708(9) -0.1697(11) 0.049(4) Uani 1 d . . H1N H 0.2498(18) 0.3449(9) -0.2154(11) 0.080 Uiso 1 d R . N2 N 0.2630(19) 0.3574(10) 0.1765(11) 0.052(5) Uani 1 d . . H2N H 0.2147(19) 0.3353(10) 0.2175(11) 0.080 Uiso 1 d R . C1 C -0.0514(27) 0.2315(15) 0.1386(19) 0.075(8) Uani 1 d . . H1A H -0.1402(27) 0.2347(15) 0.1204(19) 0.080 Uiso 1 d R . H1B H -0.0356(27) 0.1885(15) 0.1784(19) 0.080 Uiso 1 d R . H1C H -0.0246(27) 0.2765(15) 0.1715(19) 0.080 Uiso 1 d R . C2 C 0.0341(25) 0.1031(13) 0.0290(18) 0.069(7) Uani 1 d . . H2A H -0.0434(25) 0.0867(13) -0.0036(18) 0.080 Uiso 1 d R . H2B H 0.1043(25) 0.0800(13) 0.0017(18) 0.080 Uiso 1 d R . H2C H 0.0346(25) 0.0889(13) 0.0934(18) 0.080 Uiso 1 d R . C3 C -0.1212(26) 0.2176(14) -0.0596(20) 0.073(8) Uani 1 d . . H3A H -0.1668(26) 0.2635(14) -0.0501(20) 0.080 Uiso 1 d R . H3B H -0.1051(26) 0.2133(14) -0.1242(20) 0.080 Uiso 1 d R . H3C H -0.1706(26) 0.1753(14) -0.0419(20) 0.080 Uiso 1 d R . C4 C 0.3636(30) 0.0852(14) -0.0499(17) 0.082(9) Uani 1 d . . H4A H 0.4323(30) 0.0561(14) -0.0213(17) 0.080 Uiso 1 d R . H4B H 0.2860(30) 0.0697(14) -0.0254(17) 0.080 Uiso 1 d R . H4C H 0.3580(30) 0.0773(14) -0.1162(17) 0.080 Uiso 1 d R . C5 C 0.4998(29) 0.2117(15) -0.1373(19) 0.077(8) Uani 1 d . . H5A H 0.5875(29) 0.2037(15) -0.1182(19) 0.080 Uiso 1 d R . H5B H 0.4724(29) 0.1751(15) -0.1837(19) 0.080 Uiso 1 d R . H5C H 0.4889(29) 0.2615(15) -0.1630(19) 0.080 Uiso 1 d R . C6 C 0.5475(27) 0.1675(17) 0.0578(17) 0.078(8) Uani 1 d . . H6A H 0.6126(27) 0.2050(17) 0.0554(17) 0.080 Uiso 1 d R . H6B H 0.5265(27) 0.1613(17) 0.1212(17) 0.080 Uiso 1 d R . H6C H 0.5771(27) 0.1204(17) 0.0348(17) 0.080 Uiso 1 d R . C7 C 0.1621(19) 0.3275(11) -0.1082(14) 0.044(5) Uani 1 d . . C8 C 0.2291(22) 0.4510(11) -0.1765(15) 0.049(5) Uani 1 d . . C9 C 0.2218(28) 0.5016(13) -0.1028(19) 0.074(8) Uani 1 d . . H9A H 0.2013(28) 0.4825(13) -0.0433(19) 0.080 Uiso 1 d R . C10 C 0.2412(26) 0.5793(13) -0.1133(19) 0.068(7) Uani 1 d . . H10A H 0.2365(26) 0.6130(13) -0.0614(19) 0.080 Uiso 1 d R . C11 C 0.2703(24) 0.6070(13) -0.1991(19) 0.065(7) Uani 1 d . . H11A H 0.2840(24) 0.6601(13) -0.2071(19) 0.080 Uiso 1 d R . C12 C 0.2776(32) 0.5595(15) -0.2720(20) 0.084(9) Uani 1 d . . H12A H 0.2977(32) 0.5795(15) -0.3312(20) 0.080 Uiso 1 d R . C13 C 0.2578(35) 0.4813(13) -0.2623(18) 0.093(11) Uani 1 d . . H13A H 0.2639(35) 0.4485(13) -0.3149(18) 0.080 Uiso 1 d R . C14 C 0.3138(18) 0.3090(11) 0.1177(14) 0.043(5) Uani 1 d . . C15 C 0.2712(23) 0.4408(11) 0.1848(14) 0.050(5) Uani 1 d . . C16 C 0.3838(24) 0.4800(14) 0.1691(19) 0.067(7) Uani 1 d . . H16A H 0.4596(24) 0.4539(14) 0.1556(19) 0.080 Uiso 1 d R . C17 C 0.3777(34) 0.5590(16) 0.1761(21) 0.090(10) Uani 1 d . . H17A H 0.4490(34) 0.5884(16) 0.1602(21) 0.080 Uiso 1 d R . C18 C 0.2721(37) 0.5969(16) 0.2029(23) 0.096(11) Uani 1 d . . H18A H 0.2735(37) 0.6505(16) 0.2130(23) 0.080 Uiso 1 d R . C19 C 0.1650(35) 0.5545(18) 0.2162(23) 0.094(10) Uani 1 d . . H19A H 0.0900(35) 0.5804(18) 0.2319(23) 0.080 Uiso 1 d R . C20 C 0.1623(26) 0.4775(14) 0.2080(19) 0.073(8) Uani 1 d . . H20A H 0.0870(26) 0.4494(14) 0.2173(19) 0.080 Uiso 1 d 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 0.0459(5) 0.0425(4) 0.0425(5) 0.0036(3) 0.0092(4) -0.0041(3) Pt2 0.0485(6) 0.0494(5) 0.0406(5) -0.0007(3) 0.0084(4) 0.0076(4) S1 0.062(4) 0.036(2) 0.029(2) 0.000(2) 0.011(2) 0.003(2) S2 0.059(4) 0.045(3) 0.050(3) 0.001(2) 0.013(3) 0.008(2) S3 0.063(4) 0.040(3) 0.029(2) 0.002(2) 0.008(2) 0.000(2) S4 0.064(4) 0.049(3) 0.053(3) -0.006(2) 0.021(3) -0.013(3) N1 0.074(13) 0.037(9) 0.036(9) 0.001(7) 0.008(8) -0.004(8) N2 0.075(14) 0.050(10) 0.033(9) -0.002(8) 0.011(9) 0.006(9) C1 0.069(19) 0.076(18) 0.084(19) -0.009(15) 0.033(15) 0.013(14) C2 0.067(18) 0.065(15) 0.071(17) -0.001(13) -0.010(13) 0.011(13) C3 0.074(19) 0.061(15) 0.085(19) 0.003(13) 0.014(15) -0.032(13) C4 0.130(26) 0.066(16) 0.055(15) 0.032(13) 0.044(16) 0.041(16) C5 0.086(22) 0.072(17) 0.075(18) -0.011(14) 0.026(16) -0.002(15) C6 0.086(21) 0.099(21) 0.050(15) 0.008(14) 0.012(14) -0.009(17) C7 0.043(12) 0.042(11) 0.046(12) 0.003(9) -0.005(9) 0.000(9) C8 0.061(15) 0.030(10) 0.058(13) 0.002(9) 0.014(11) 0.003(9) C9 0.111(23) 0.045(13) 0.070(17) -0.006(12) 0.037(16) 0.002(14) C10 0.083(19) 0.045(13) 0.080(18) -0.007(12) 0.035(15) 0.003(12) C11 0.067(17) 0.044(12) 0.083(18) 0.009(12) 0.010(14) -0.023(11) C12 0.133(29) 0.060(16) 0.061(16) 0.002(13) 0.016(17) -0.018(17) C13 0.190(36) 0.041(13) 0.050(15) -0.005(11) 0.017(18) -0.021(17) C14 0.031(11) 0.051(12) 0.046(12) -0.004(9) -0.003(9) -0.001(9) C15 0.074(16) 0.039(11) 0.035(11) 0.007(8) -0.004(10) 0.015(10) C16 0.048(15) 0.064(15) 0.085(19) -0.017(13) -0.013(13) -0.005(12) C17 0.117(28) 0.066(18) 0.086(21) -0.010(15) 0.002(19) -0.042(18) C18 0.127(31) 0.051(16) 0.109(25) -0.020(16) 0.009(22) 0.039(19) C19 0.099(26) 0.078(21) 0.101(25) -0.026(18) -0.017(20) 0.011(19) C20 0.066(18) 0.061(16) 0.089(20) -0.030(14) -0.001(14) -0.001(13) _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 C3 2.05(3) . ? Pt1 C2 2.08(2) . ? Pt1 C1 2.09(2) . ? Pt1 S2 2.489(5) . ? Pt1 S1 2.517(5) . ? Pt1 S3 2.584(6) . ? Pt2 C6 2.01(3) . ? Pt2 C5 2.09(3) . ? Pt2 C4 2.11(3) . ? Pt2 S4 2.481(6) . ? Pt2 S3 2.524(5) . ? Pt2 S1 2.576(6) . ? S1 C7 1.79(2) . ? S2 C7 1.71(2) . ? S3 C14 1.75(2) . ? S4 C14 1.72(2) . ? N1 C7 1.33(3) . ? N1 C8 1.43(2) . ? N2 C14 1.35(3) . ? N2 C15 1.48(3) . ? C8 C9 1.39(3) . ? C8 C13 1.40(3) . ? C9 C10 1.40(3) . ? C10 C11 1.38(3) . ? C11 C12 1.35(4) . ? C12 C13 1.41(3) . ? C15 C20 1.39(3) . ? C15 C16 1.42(3) . ? C16 C17 1.41(4) . ? C17 C18 1.39(4) . ? C18 C19 1.39(5) . ? C19 C20 1.37(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 C3 Pt1 C2 87.5(10) . . ? C3 Pt1 C1 88.9(12) . . ? C2 Pt1 C1 90.2(11) . . ? C3 Pt1 S2 89.1(7) . . ? C2 Pt1 S2 169.9(8) . . ? C1 Pt1 S2 99.3(8) . . ? C3 Pt1 S1 95.5(8) . . ? C2 Pt1 S1 98.9(8) . . ? C1 Pt1 S1 170.1(8) . . ? S2 Pt1 S1 71.9(2) . . ? C3 Pt1 S3 177.0(8) . . ? C2 Pt1 S3 89.7(7) . . ? C1 Pt1 S3 92.2(9) . . ? S2 Pt1 S3 93.5(2) . . ? S1 Pt1 S3 83.9(2) . . ? C6 Pt2 C5 90.8(12) . . ? C6 Pt2 C4 85.8(12) . . ? C5 Pt2 C4 91.0(10) . . ? C6 Pt2 S4 91.5(9) . . ? C5 Pt2 S4 97.7(7) . . ? C4 Pt2 S4 170.9(6) . . ? C6 Pt2 S3 93.0(8) . . ? C5 Pt2 S3 169.1(7) . . ? C4 Pt2 S3 99.4(7) . . ? S4 Pt2 S3 72.0(2) . . ? C6 Pt2 S1 172.6(8) . . ? C5 Pt2 S1 93.4(9) . . ? C4 Pt2 S1 88.0(8) . . ? S4 Pt2 S1 94.0(2) . . ? S3 Pt2 S1 83.9(2) . . ? C7 S1 Pt1 85.5(7) . . ? C7 S1 Pt2 104.6(7) . . ? Pt1 S1 Pt2 95.6(2) . . ? C7 S2 Pt1 88.0(7) . . ? C14 S3 Pt2 84.8(7) . . ? C14 S3 Pt1 103.4(7) . . ? Pt2 S3 Pt1 95.2(2) . . ? C14 S4 Pt2 87.0(7) . . ? C7 N1 C8 132.0(18) . . ? C14 N2 C15 131.5(19) . . ? N1 C7 S2 127.8(16) . . ? N1 C7 S1 117.7(16) . . ? S2 C7 S1 114.5(11) . . ? C9 C8 C13 116.8(20) . . ? C9 C8 N1 125.0(20) . . ? C13 C8 N1 118.1(19) . . ? C8 C9 C10 122.1(24) . . ? C11 C10 C9 119.3(23) . . ? C12 C11 C10 119.9(22) . . ? C11 C12 C13 121.2(26) . . ? C8 C13 C12 120.6(23) . . ? N2 C14 S4 125.6(16) . . ? N2 C14 S3 118.2(16) . . ? S4 C14 S3 116.0(12) . . ? C20 C15 C16 122.4(21) . . ? C20 C15 N2 116.2(22) . . ? C16 C15 N2 121.4(20) . . ? C17 C16 C15 115.7(25) . . ? C18 C17 C16 123.1(29) . . ? C17 C18 C19 117.6(27) . . ? C20 C19 C18 122.7(32) . . ? C19 C20 C15 118.4(29) . . ? _refine_diff_density_max 1.880 _refine_diff_density_min -2.742 _refine_diff_density_rms 0.344