#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/06/49/4064958.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4064958 loop_ _publ_author_name 'Kundu, Sabuj' 'Brennessel, William W.' 'Jones, William D.' _publ_section_title ; C--S Bond Activation of Thioesters Using Platinum(0) ; _journal_issue 19 _journal_name_full Organometallics _journal_page_first 5147 _journal_volume 30 _journal_year 2011 _chemical_formula_moiety 'C16 H38 P2 Pt S' _chemical_formula_sum 'C16 H38 P2 Pt S' _chemical_formula_weight 519.55 _chemical_name_common jonsk27 _chemical_name_systematic ; (dippe)Pt(Me)(SMe) ; _space_group_IT_number 29 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 15.3317(16) _cell_length_b 13.6601(14) _cell_length_c 19.549(2) _cell_measurement_reflns_used 4065 _cell_measurement_temperature 100.0(1) _cell_measurement_theta_max 26.07 _cell_measurement_theta_min 2.25 _cell_volume 4094.2(7) _computing_cell_refinement 'SAINT (Bruker, 2009)' _computing_data_collection 'APEX2 (Bruker, 2010)' _computing_data_reduction 'SAINT (Bruker, 2009)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 100.0(1) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART APEX II CCD Platform' _diffrn_measurement_method 'area detector, \w scans per \f' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1396 _diffrn_reflns_av_sigmaI/netI 0.0957 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 52672 _diffrn_reflns_theta_full 27.48 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_min 1.49 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.105 _exptl_absorpt_correction_T_max 0.6752 _exptl_absorpt_correction_T_min 0.2804 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.686 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2064 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _refine_diff_density_max 8.731 _refine_diff_density_min -2.207 _refine_diff_density_rms 0.277 _refine_ls_abs_structure_details 'Flack H D (1983), 4332 Friedel pairs, Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 376 _refine_ls_number_reflns 9163 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.1052 _refine_ls_R_factor_gt 0.0697 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1598 _refine_ls_wR_factor_ref 0.1858 _reflns_number_gt 6510 _reflns_number_total 9163 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file om200452z_si_002.cif _[local]_cod_data_source_block jonsk27_3a _cod_database_code 4064958 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' 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 Pt1 Pt 0.32649(4) 0.93226(4) 0.13274(3) 0.02413(16) Uani 1 1 d . P1 P 0.4249(3) 1.0084(4) 0.0682(2) 0.0289(10) Uani 1 1 d . P2 P 0.3635(3) 1.0378(3) 0.2181(2) 0.0255(9) Uani 1 1 d . S1 S 0.2165(3) 0.8654(3) 0.2013(3) 0.0295(10) Uani 1 1 d . C1 C 0.1706(13) 0.7549(12) 0.1621(11) 0.038(5) Uani 1 1 d . H1A H 0.1265 0.7268 0.1926 0.057 Uiso 1 1 calc R H1B H 0.2171 0.7070 0.1545 0.057 Uiso 1 1 calc R H1C H 0.1435 0.7718 0.1183 0.057 Uiso 1 1 calc R C2 C 0.3041(14) 0.8297(15) 0.0526(11) 0.038(5) Uani 1 1 d . H2A H 0.3373 0.8493 0.0119 0.057 Uiso 1 1 calc R H2B H 0.2418 0.8282 0.0415 0.057 Uiso 1 1 calc R H2C H 0.3231 0.7645 0.0673 0.057 Uiso 1 1 calc R C3 C 0.4824(14) 1.0982(16) 0.1198(13) 0.052(6) Uani 1 1 d . H3A H 0.5387 1.0696 0.1346 0.062 Uiso 1 1 calc R H3B H 0.4957 1.1558 0.0908 0.062 Uiso 1 1 calc R C4 C 0.4341(13) 1.1323(18) 0.1818(10) 0.041(5) Uani 1 1 d . H4A H 0.3982 1.1899 0.1695 0.049 Uiso 1 1 calc R H4B H 0.4767 1.1533 0.2170 0.049 Uiso 1 1 calc R C5 C 0.3802(15) 1.0852(17) -0.0030(10) 0.045(4) Uani 1 1 d . H5A H 0.4294 1.1237 -0.0232 0.054 Uiso 1 1 calc R C6 C 0.3140(14) 1.1561(17) 0.0243(10) 0.045(4) Uani 1 1 d . H6A H 0.2994 1.2040 -0.0112 0.067 Uiso 1 1 calc R H6B H 0.3380 1.1901 0.0642 0.067 Uiso 1 1 calc R H6C H 0.2612 1.1205 0.0376 0.067 Uiso 1 1 calc R C7 C 0.3413(16) 1.020(2) -0.0596(13) 0.062(7) Uani 1 1 d . H7A H 0.3248 1.0609 -0.0988 0.093 Uiso 1 1 calc R H7B H 0.2896 0.9862 -0.0420 0.093 Uiso 1 1 calc R H7C H 0.3848 0.9717 -0.0741 0.093 Uiso 1 1 calc R C8 C 0.5091(11) 0.9348(15) 0.0261(10) 0.035(4) Uani 1 1 d . H8A H 0.4819 0.8999 -0.0135 0.042 Uiso 1 1 calc R C9 C 0.5457(13) 0.8588(14) 0.0748(10) 0.035(5) Uani 1 1 d . H9A H 0.5916 0.8214 0.0517 0.053 Uiso 1 1 calc R H9B H 0.4990 0.8143 0.0891 0.053 Uiso 1 1 calc R H9C H 0.5702 0.8916 0.1150 0.053 Uiso 1 1 calc R C10 C 0.5864(17) 0.997(2) -0.0010(17) 0.073(9) Uani 1 1 d . H10A H 0.6316 0.9539 -0.0196 0.110 Uiso 1 1 calc R H10B H 0.6109 1.0360 0.0365 0.110 Uiso 1 1 calc R H10C H 0.5656 1.0411 -0.0371 0.110 Uiso 1 1 calc R C11 C 0.2742(12) 1.1047(13) 0.2607(9) 0.030(4) Uani 1 1 d . H11A H 0.2363 1.0537 0.2823 0.036 Uiso 1 1 calc R C12 C 0.2194(10) 1.1527(13) 0.2068(10) 0.030(4) Uani 1 1 d . H12A H 0.1665 1.1796 0.2278 0.045 Uiso 1 1 calc R H12B H 0.2033 1.1043 0.1721 0.045 Uiso 1 1 calc R H12C H 0.2527 1.2058 0.1854 0.045 Uiso 1 1 calc R C13 C 0.3008(14) 1.1743(15) 0.3186(10) 0.040(5) Uani 1 1 d . H13A H 0.2491 1.2084 0.3359 0.060 Uiso 1 1 calc R H13B H 0.3428 1.2223 0.3012 0.060 Uiso 1 1 calc R H13C H 0.3275 1.1367 0.3558 0.060 Uiso 1 1 calc R C14 C 0.4312(11) 0.9917(12) 0.2904(8) 0.025(4) Uani 1 1 d . H14A H 0.4460 1.0470 0.3219 0.030 Uiso 1 1 calc R C15 C 0.5151(14) 0.9431(14) 0.2653(10) 0.037(4) Uani 1 1 d . H15A H 0.5418 0.9064 0.3029 0.056 Uiso 1 1 calc R H15B H 0.5557 0.9934 0.2492 0.056 Uiso 1 1 calc R H15C H 0.5014 0.8983 0.2276 0.056 Uiso 1 1 calc R C16 C 0.3752(14) 0.9134(13) 0.3298(10) 0.037(4) Uani 1 1 d . H16A H 0.4132 0.8746 0.3597 0.055 Uiso 1 1 calc R H16B H 0.3465 0.8700 0.2968 0.055 Uiso 1 1 calc R H16C H 0.3309 0.9466 0.3575 0.055 Uiso 1 1 calc R Pt2 Pt 0.40596(4) 0.43949(4) 0.37487(3) 0.02296(15) Uani 1 1 d . P3 P 0.3126(3) 0.5309(4) 0.4347(3) 0.0289(10) Uani 1 1 d . P4 P 0.3777(3) 0.5412(3) 0.2847(2) 0.0252(9) Uani 1 1 d . S2 S 0.5146(3) 0.3589(3) 0.3118(2) 0.0287(10) Uani 1 1 d . C17 C 0.5543(12) 0.2525(13) 0.3563(9) 0.035(4) Uani 1 1 d . H17A H 0.5984 0.2196 0.3282 0.053 Uiso 1 1 calc R H17B H 0.5058 0.2076 0.3651 0.053 Uiso 1 1 calc R H17C H 0.5805 0.2725 0.3999 0.053 Uiso 1 1 calc R C18 C 0.4195(15) 0.3377(15) 0.4583(10) 0.041(5) Uani 1 1 d . H18A H 0.3919 0.3650 0.4993 0.062 Uiso 1 1 calc R H18B H 0.4816 0.3262 0.4672 0.062 Uiso 1 1 calc R H18C H 0.3912 0.2758 0.4462 0.062 Uiso 1 1 calc R C19 C 0.2593(11) 0.6199(11) 0.3794(13) 0.036(4) Uani 1 1 d . H19A H 0.2022 0.5935 0.3647 0.043 Uiso 1 1 calc R H19B H 0.2485 0.6806 0.4057 0.043 Uiso 1 1 calc R C20 C 0.3132(13) 0.6439(13) 0.3171(11) 0.035(5) Uani 1 1 d . H20A H 0.3532 0.6985 0.3285 0.042 Uiso 1 1 calc R H20B H 0.2738 0.6668 0.2803 0.042 Uiso 1 1 calc R C21 C 0.3589(12) 0.6041(13) 0.5034(11) 0.035(4) Uani 1 1 d . H21A H 0.3117 0.6463 0.5229 0.043 Uiso 1 1 calc R C22 C 0.4336(17) 0.6720(19) 0.4761(13) 0.062(7) Uani 1 1 d . H22A H 0.4113 0.7387 0.4706 0.093 Uiso 1 1 calc R H22B H 0.4542 0.6474 0.4319 0.093 Uiso 1 1 calc R H22C H 0.4820 0.6722 0.5088 0.093 Uiso 1 1 calc R C23 C 0.3965(17) 0.542(2) 0.5608(12) 0.056(7) Uani 1 1 d . H23A H 0.4168 0.5840 0.5979 0.085 Uiso 1 1 calc R H23B H 0.4457 0.5031 0.5432 0.085 Uiso 1 1 calc R H23C H 0.3514 0.4972 0.5781 0.085 Uiso 1 1 calc R C24 C 0.2213(12) 0.4677(14) 0.4791(11) 0.035(4) Uani 1 1 d . H24A H 0.2459 0.4312 0.5190 0.042 Uiso 1 1 calc R C25 C 0.1817(13) 0.3923(15) 0.4288(13) 0.049(6) Uani 1 1 d . H25A H 0.1325 0.3590 0.4507 0.073 Uiso 1 1 calc R H25B H 0.2262 0.3441 0.4163 0.073 Uiso 1 1 calc R H25C H 0.1614 0.4262 0.3876 0.073 Uiso 1 1 calc R C26 C 0.1521(13) 0.5395(17) 0.5061(14) 0.049(6) Uani 1 1 d . H26A H 0.1072 0.5032 0.5312 0.073 Uiso 1 1 calc R H26B H 0.1252 0.5740 0.4676 0.073 Uiso 1 1 calc R H26C H 0.1798 0.5870 0.5367 0.073 Uiso 1 1 calc R C27 C 0.4721(14) 0.5992(15) 0.2442(12) 0.044(5) Uani 1 1 d . H27A H 0.5088 0.5439 0.2270 0.053 Uiso 1 1 calc R C28 C 0.5272(12) 0.6510(12) 0.2956(11) 0.031(4) Uani 1 1 d . H28A H 0.5819 0.6718 0.2741 0.047 Uiso 1 1 calc R H28B H 0.5400 0.6068 0.3337 0.047 Uiso 1 1 calc R H28C H 0.4958 0.7086 0.3127 0.047 Uiso 1 1 calc R C29 C 0.4527(16) 0.6618(16) 0.1817(10) 0.051(6) Uani 1 1 d . H29A H 0.5067 0.6921 0.1654 0.077 Uiso 1 1 calc R H29B H 0.4107 0.7129 0.1940 0.077 Uiso 1 1 calc R H29C H 0.4281 0.6206 0.1455 0.077 Uiso 1 1 calc R C30 C 0.3137(11) 0.4901(16) 0.2142(11) 0.037(5) Uani 1 1 d . H30A H 0.3002 0.5448 0.1820 0.044 Uiso 1 1 calc R C31 C 0.2279(12) 0.4493(14) 0.2393(12) 0.039(5) Uani 1 1 d . H31A H 0.1986 0.4150 0.2017 0.059 Uiso 1 1 calc R H31B H 0.1909 0.5030 0.2554 0.059 Uiso 1 1 calc R H31C H 0.2386 0.4034 0.2769 0.059 Uiso 1 1 calc R C32 C 0.3660(15) 0.4145(14) 0.1750(9) 0.040(5) Uani 1 1 d . H32A H 0.3321 0.3917 0.1356 0.059 Uiso 1 1 calc R H32B H 0.3791 0.3589 0.2050 0.059 Uiso 1 1 calc R H32C H 0.4206 0.4440 0.1590 0.059 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 0.0267(3) 0.0253(3) 0.0203(3) -0.0019(3) -0.0013(3) -0.0010(2) P1 0.029(2) 0.040(3) 0.018(2) 0.0026(19) 0.0013(18) -0.003(2) P2 0.029(2) 0.023(2) 0.024(2) -0.0007(17) 0.0004(19) -0.0024(18) S1 0.030(2) 0.026(2) 0.033(2) -0.0025(18) 0.0028(19) -0.0087(18) C1 0.051(12) 0.020(8) 0.042(11) -0.003(7) -0.022(9) 0.005(8) C2 0.048(12) 0.036(11) 0.030(11) 0.002(9) -0.009(9) -0.002(9) C3 0.044(11) 0.049(12) 0.063(17) 0.028(11) 0.018(11) -0.004(9) C4 0.022(9) 0.076(16) 0.025(10) 0.011(10) -0.003(8) 0.000(10) C5 0.049(9) 0.063(10) 0.022(7) 0.015(7) -0.011(6) 0.004(7) C6 0.049(9) 0.063(10) 0.022(7) 0.015(7) -0.011(6) 0.004(7) C7 0.064(16) 0.090(19) 0.032(14) 0.010(13) -0.017(11) 0.005(14) C8 0.019(8) 0.061(13) 0.025(9) 0.005(9) 0.001(7) -0.006(8) C9 0.041(11) 0.029(10) 0.036(11) -0.014(8) -0.008(9) 0.008(8) C10 0.069(18) 0.08(2) 0.069(19) 0.029(16) 0.043(15) 0.004(15) C11 0.036(10) 0.024(9) 0.031(10) -0.003(7) -0.003(8) -0.005(7) C12 0.011(8) 0.036(10) 0.043(11) 0.008(8) 0.000(7) 0.007(7) C13 0.057(12) 0.041(11) 0.023(9) -0.011(8) 0.010(8) -0.001(9) C14 0.045(10) 0.019(8) 0.010(8) 0.007(6) 0.004(7) 0.006(7) C15 0.047(11) 0.041(11) 0.024(9) -0.011(8) -0.002(8) 0.012(9) C16 0.050(12) 0.030(10) 0.030(10) 0.007(8) -0.008(9) 0.009(9) Pt2 0.0215(3) 0.0239(3) 0.0235(3) 0.0007(3) 0.0004(3) 0.0017(2) P3 0.026(2) 0.032(2) 0.028(3) -0.004(2) -0.0003(19) 0.0064(19) P4 0.027(2) 0.023(2) 0.025(2) 0.0022(17) 0.0002(18) 0.0017(17) S2 0.031(2) 0.023(2) 0.031(2) -0.0011(17) 0.0048(19) 0.0043(18) C17 0.040(10) 0.035(10) 0.030(10) -0.007(7) -0.008(8) 0.014(8) C18 0.065(14) 0.039(11) 0.019(9) 0.001(8) -0.005(9) -0.020(10) C19 0.031(8) 0.030(8) 0.046(10) -0.015(11) 0.006(9) 0.006(7) C20 0.050(12) 0.019(9) 0.036(11) 0.017(8) -0.004(9) -0.005(8) C21 0.027(9) 0.022(8) 0.058(13) -0.007(8) 0.001(9) 0.007(7) C22 0.070(16) 0.063(15) 0.054(15) -0.012(12) 0.033(13) -0.016(13) C23 0.074(17) 0.074(16) 0.021(11) -0.015(10) -0.012(10) 0.026(13) C24 0.030(10) 0.034(10) 0.042(11) -0.004(9) 0.009(8) 0.001(8) C25 0.038(12) 0.032(11) 0.076(17) -0.019(11) 0.014(11) -0.008(9) C26 0.018(9) 0.052(13) 0.075(18) -0.012(12) 0.004(10) 0.010(9) C27 0.043(12) 0.036(11) 0.053(14) 0.007(10) 0.015(10) 0.004(9) C28 0.027(9) 0.014(8) 0.054(13) -0.015(8) 0.000(8) -0.002(7) C29 0.075(16) 0.052(13) 0.027(10) 0.016(9) 0.014(10) 0.004(11) C30 0.021(8) 0.052(13) 0.037(12) 0.014(9) -0.002(8) 0.000(8) C31 0.029(10) 0.039(11) 0.050(13) -0.011(9) -0.016(9) -0.006(8) C32 0.062(14) 0.033(10) 0.024(10) -0.010(7) -0.015(9) 0.004(9) 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' P P 0.1023 0.0942 '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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 Pt1 P1 89.9(6) C2 Pt1 P2 174.8(6) P1 Pt1 P2 87.17(17) C2 Pt1 S1 92.8(6) P1 Pt1 S1 174.95(17) P2 Pt1 S1 90.41(16) C3 P1 C8 106.1(10) C3 P1 C5 102.2(10) C8 P1 C5 103.4(10) C3 P1 Pt1 109.3(7) C8 P1 Pt1 118.4(6) C5 P1 Pt1 115.8(8) C4 P2 C11 105.3(9) C4 P2 C14 101.7(8) C11 P2 C14 103.8(8) C4 P2 Pt1 108.1(7) C11 P2 Pt1 117.4(6) C14 P2 Pt1 118.7(6) C1 S1 Pt1 111.1(7) S1 C1 H1A 109.5 S1 C1 H1B 109.5 H1A C1 H1B 109.5 S1 C1 H1C 109.5 H1A C1 H1C 109.5 H1B C1 H1C 109.5 Pt1 C2 H2A 109.5 Pt1 C2 H2B 109.5 H2A C2 H2B 109.5 Pt1 C2 H2C 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 C4 C3 P1 114.9(15) C4 C3 H3A 108.6 P1 C3 H3A 108.6 C4 C3 H3B 108.6 P1 C3 H3B 108.6 H3A C3 H3B 107.5 C3 C4 P2 112.8(17) C3 C4 H4A 109.0 P2 C4 H4A 109.0 C3 C4 H4B 109.0 P2 C4 H4B 109.0 H4A C4 H4B 107.8 C6 C5 C7 111.4(19) C6 C5 P1 110.2(14) C7 C5 P1 110.6(16) C6 C5 H5A 108.2 C7 C5 H5A 108.2 P1 C5 H5A 108.2 C5 C6 H6A 109.5 C5 C6 H6B 109.5 H6A C6 H6B 109.5 C5 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C5 C7 H7A 109.5 C5 C7 H7B 109.5 H7A C7 H7B 109.5 C5 C7 H7C 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 C9 C8 C10 107.9(18) C9 C8 P1 110.8(13) C10 C8 P1 112.9(16) C9 C8 H8A 108.3 C10 C8 H8A 108.3 P1 C8 H8A 108.3 C8 C9 H9A 109.5 C8 C9 H9B 109.5 H9A C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C8 C10 H10A 109.5 C8 C10 H10B 109.5 H10A C10 H10B 109.5 C8 C10 H10C 109.5 H10A C10 H10C 109.5 H10B C10 H10C 109.5 C12 C11 C13 113.4(16) C12 C11 P2 108.3(13) C13 C11 P2 116.3(13) C12 C11 H11A 106.0 C13 C11 H11A 106.0 P2 C11 H11A 106.0 C11 C12 H12A 109.5 C11 C12 H12B 109.5 H12A C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C11 C13 H13A 109.5 C11 C13 H13B 109.5 H13A C13 H13B 109.5 C11 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C15 C14 C16 108.8(14) C15 C14 P2 111.8(12) C16 C14 P2 107.2(12) C15 C14 H14A 109.7 C16 C14 H14A 109.7 P2 C14 H14A 109.7 C14 C15 H15A 109.5 C14 C15 H15B 109.5 H15A C15 H15B 109.5 C14 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C14 C16 H16A 109.5 C14 C16 H16B 109.5 H16A C16 H16B 109.5 C14 C16 H16C 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C18 Pt2 P3 91.5(6) C18 Pt2 P4 174.2(6) P3 Pt2 P4 86.69(17) C18 Pt2 S2 91.5(6) P3 Pt2 S2 173.51(17) P4 Pt2 S2 90.89(16) C19 P3 C21 104.3(9) C19 P3 C24 104.4(9) C21 P3 C24 101.8(9) C19 P3 Pt2 110.5(7) C21 P3 Pt2 116.4(6) C24 P3 Pt2 117.9(6) C20 P4 C27 104.2(9) C20 P4 C30 105.3(10) C27 P4 C30 105.2(10) C20 P4 Pt2 107.6(6) C27 P4 Pt2 116.5(7) C30 P4 Pt2 116.7(7) C17 S2 Pt2 111.5(6) S2 C17 H17A 109.5 S2 C17 H17B 109.5 H17A C17 H17B 109.5 S2 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 Pt2 C18 H18A 109.5 Pt2 C18 H18B 109.5 H18A C18 H18B 109.5 Pt2 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C20 C19 P3 112.3(12) C20 C19 H19A 109.1 P3 C19 H19A 109.1 C20 C19 H19B 109.1 P3 C19 H19B 109.1 H19A C19 H19B 107.9 C19 C20 P4 114.1(11) C19 C20 H20A 108.7 P4 C20 H20A 108.7 C19 C20 H20B 108.7 P4 C20 H20B 108.7 H20A C20 H20B 107.6 C23 C21 C22 108(2) C23 C21 P3 112.5(14) C22 C21 P3 111.0(16) C23 C21 H21A 108.5 C22 C21 H21A 108.5 P3 C21 H21A 108.5 C21 C22 H22A 109.5 C21 C22 H22B 109.5 H22A C22 H22B 109.5 C21 C22 H22C 109.5 H22A C22 H22C 109.5 H22B C22 H22C 109.5 C21 C23 H23A 109.5 C21 C23 H23B 109.5 H23A C23 H23B 109.5 C21 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C26 C24 C25 111.8(17) C26 C24 P3 112.6(14) C25 C24 P3 107.9(14) C26 C24 H24A 108.1 C25 C24 H24A 108.1 P3 C24 H24A 108.1 C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C24 C26 H26A 109.5 C24 C26 H26B 109.5 H26A C26 H26B 109.5 C24 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C28 C27 C29 112.6(18) C28 C27 P4 111.2(15) C29 C27 P4 115.9(17) C28 C27 H27A 105.4 C29 C27 H27A 105.4 P4 C27 H27A 105.4 C27 C28 H28A 109.5 C27 C28 H28B 109.5 H28A C28 H28B 109.5 C27 C28 H28C 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C27 C29 H29A 109.5 C27 C29 H29B 109.5 H29A C29 H29B 109.5 C27 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 C31 C30 C32 112.0(18) C31 C30 P4 111.3(15) C32 C30 P4 111.0(13) C31 C30 H30A 107.4 C32 C30 H30A 107.4 P4 C30 H30A 107.4 C30 C31 H31A 109.5 C30 C31 H31B 109.5 H31A C31 H31B 109.5 C30 C31 H31C 109.5 H31A C31 H31C 109.5 H31B C31 H31C 109.5 C30 C32 H32A 109.5 C30 C32 H32B 109.5 H32A C32 H32B 109.5 C30 C32 H32C 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt1 C2 2.13(2) Pt1 P1 2.225(5) Pt1 P2 2.276(4) Pt1 S1 2.340(5) P1 C3 1.82(3) P1 C8 1.83(2) P1 C5 1.872(19) P2 C4 1.83(2) P2 C11 1.846(19) P2 C14 1.865(17) S1 C1 1.833(17) C1 H1A 0.9800 C1 H1B 0.9800 C1 H1C 0.9800 C2 H2A 0.9800 C2 H2B 0.9800 C2 H2C 0.9800 C3 C4 1.50(3) C3 H3A 0.9900 C3 H3B 0.9900 C4 H4A 0.9900 C4 H4B 0.9900 C5 C6 1.50(3) C5 C7 1.54(3) C5 H5A 1.0000 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 H7A 0.9800 C7 H7B 0.9800 C7 H7C 0.9800 C8 C9 1.52(3) C8 C10 1.55(3) C8 H8A 1.0000 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 H10A 0.9800 C10 H10B 0.9800 C10 H10C 0.9800 C11 C12 1.50(2) C11 C13 1.53(2) C11 H11A 1.0000 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C14 C15 1.53(3) C14 C16 1.57(3) C14 H14A 1.0000 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 Pt2 C18 2.15(2) Pt2 P3 2.231(5) Pt2 P4 2.286(4) Pt2 S2 2.346(4) P3 C19 1.82(2) P3 C21 1.82(2) P3 C24 1.860(19) P4 C20 1.83(2) P4 C27 1.83(2) P4 C30 1.83(2) S2 C17 1.799(18) C17 H17A 0.9800 C17 H17B 0.9800 C17 H17C 0.9800 C18 H18A 0.9800 C18 H18B 0.9800 C18 H18C 0.9800 C19 C20 1.51(3) C19 H19A 0.9900 C19 H19B 0.9900 C20 H20A 0.9900 C20 H20B 0.9900 C21 C23 1.52(3) C21 C22 1.57(3) C21 H21A 1.0000 C22 H22A 0.9800 C22 H22B 0.9800 C22 H22C 0.9800 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C24 C26 1.54(3) C24 C25 1.55(3) C24 H24A 1.0000 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 C28 1.49(3) C27 C29 1.52(3) C27 H27A 1.0000 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 C30 C31 1.51(3) C30 C32 1.52(3) C30 H30A 1.0000 C31 H31A 0.9800 C31 H31B 0.9800 C31 H31C 0.9800 C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C2 Pt1 P1 C3 -170.5(10) P2 Pt1 P1 C3 5.1(8) S1 Pt1 P1 C3 67(2) C2 Pt1 P1 C8 -48.9(9) P2 Pt1 P1 C8 126.7(7) S1 Pt1 P1 C8 -171.8(19) C2 Pt1 P1 C5 74.7(10) P2 Pt1 P1 C5 -109.7(8) S1 Pt1 P1 C5 -48(2) C2 Pt1 P2 C4 66(6) P1 Pt1 P2 C4 9.5(7) S1 Pt1 P2 C4 -166.1(7) C2 Pt1 P2 C11 -175(6) P1 Pt1 P2 C11 128.4(7) S1 Pt1 P2 C11 -47.2(7) C2 Pt1 P2 C14 -49(6) P1 Pt1 P2 C14 -105.5(6) S1 Pt1 P2 C14 78.9(6) C2 Pt1 S1 C1 5.3(8) P1 Pt1 S1 C1 128(2) P2 Pt1 S1 C1 -170.6(6) C8 P1 C3 C4 -151.7(15) C5 P1 C3 C4 100.3(17) Pt1 P1 C3 C4 -23.0(18) P1 C3 C4 P2 32(2) C11 P2 C4 C3 -152.1(15) C14 P2 C4 C3 99.9(16) Pt1 P2 C4 C3 -25.8(17) C3 P1 C5 C6 -65.7(18) C8 P1 C5 C6 -175.9(15) Pt1 P1 C5 C6 52.9(17) C3 P1 C5 C7 170.6(17) C8 P1 C5 C7 60.5(19) Pt1 P1 C5 C7 -70.7(18) C3 P1 C8 C9 79.4(15) C5 P1 C8 C9 -173.4(14) Pt1 P1 C8 C9 -43.7(15) C3 P1 C8 C10 -42(2) C5 P1 C8 C10 65.4(19) Pt1 P1 C8 C10 -164.9(16) C4 P2 C11 C12 68.7(14) C14 P2 C11 C12 175.1(12) Pt1 P2 C11 C12 -51.7(13) C4 P2 C11 C13 -60.4(16) C14 P2 C11 C13 46.0(16) Pt1 P2 C11 C13 179.2(12) C4 P2 C14 C15 -64.5(15) C11 P2 C14 C15 -173.7(13) Pt1 P2 C14 C15 53.9(14) C4 P2 C14 C16 176.3(13) C11 P2 C14 C16 67.2(13) Pt1 P2 C14 C16 -65.3(13) C18 Pt2 P3 C19 -167.8(8) P4 Pt2 P3 C19 6.7(6) S2 Pt2 P3 C19 74.9(17) C18 Pt2 P3 C21 73.5(9) P4 Pt2 P3 C21 -112.0(8) S2 Pt2 P3 C21 -43.8(18) C18 Pt2 P3 C24 -47.9(10) P4 Pt2 P3 C24 126.6(8) S2 Pt2 P3 C24 -165.2(16) C18 Pt2 P4 C20 81(6) P3 Pt2 P4 C20 9.0(7) S2 Pt2 P4 C20 -165.0(7) C18 Pt2 P4 C27 -163(6) P3 Pt2 P4 C27 125.5(8) S2 Pt2 P4 C27 -48.5(8) C18 Pt2 P4 C30 -37(6) P3 Pt2 P4 C30 -109.1(7) S2 Pt2 P4 C30 77.0(7) C18 Pt2 S2 C17 2.5(9) P3 Pt2 S2 C17 119.8(16) P4 Pt2 S2 C17 -172.2(7) C21 P3 C19 C20 100.9(15) C24 P3 C19 C20 -152.6(14) Pt2 P3 C19 C20 -24.9(15) P3 C19 C20 P4 33.5(19) C27 P4 C20 C19 -151.4(16) C30 P4 C20 C19 98.1(16) Pt2 P4 C20 C19 -27.1(16) C19 P3 C21 C23 172.4(16) C24 P3 C21 C23 64.0(17) Pt2 P3 C21 C23 -65.6(17) C19 P3 C21 C22 -66.7(17) C24 P3 C21 C22 -175.1(16) Pt2 P3 C21 C22 55.3(17) C19 P3 C24 C26 -45.5(18) C21 P3 C24 C26 62.8(18) Pt2 P3 C24 C26 -168.5(13) C19 P3 C24 C25 78.4(16) C21 P3 C24 C25 -173.3(14) Pt2 P3 C24 C25 -44.6(17) C20 P4 C27 C28 65.1(16) C30 P4 C27 C28 175.7(14) Pt2 P4 C27 C28 -53.2(16) C20 P4 C27 C29 -65.2(18) C30 P4 C27 C29 45.4(18) Pt2 P4 C27 C29 176.5(14) C20 P4 C30 C31 -63.8(16) C27 P4 C30 C31 -173.6(14) Pt2 P4 C30 C31 55.4(16) C20 P4 C30 C32 170.7(14) C27 P4 C30 C32 61.0(17) Pt2 P4 C30 C32 -70.0(15)