#------------------------------------------------------------------------------ #$Date: 2025-02-05 05:03:59 +0200 (Wed, 05 Feb 2025) $ #$Revision: 297594 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023376.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2023376 loop_ _publ_author_name 'Upmann, Daniel' 'Jones, Peter G.' _publ_section_title ; Crystal structures of six complexes of phosphane chalcogenides R 1 R 2 R 3PE (R = tert-butyl or isopropyl, E = S or Se) with the metal halides MX 2 (M = Pd or Pt, X = Cl or Br), two halochalcogenylphosphonium derivatives ( t Bu2 iPrPEBr)2[Pd2Br6] and one hydrolysis product ; _journal_coeditor_code YZ2063 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989025000805 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Pd Cl2 (C11 H25 P1 S1)2]' _chemical_formula_moiety 'C22 H50 Cl2 P2 Pt S2' _chemical_formula_sum 'C22 H50 Cl2 P2 Pt S2' _chemical_formula_weight 706.67 _chemical_name_systematic ; Dichlorido(di-tert-butylisopropylphosphine sulfide-\kS)palladium(II) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL2019/3 _cell_angle_alpha 90 _cell_angle_beta 94.571(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.5283(3) _cell_length_b 14.4191(3) _cell_length_c 13.9428(4) _cell_measurement_reflns_used 16523 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.8074 _cell_measurement_theta_min 2.4018 _cell_volume 2911.52(12) _computing_cell_refinement ; CrysAlisPro, Version 1.171.35.15 (Rigaku OD, 2012) ; _computing_data_collection ; CrysAlisPro, Version 1.171.35.15 (Rigaku OD, 2012) ; _computing_data_reduction ; CrysAlisPro, Version 1.171.35.15 (Rigaku OD, 2012) ; _computing_molecular_graphics ; Bruker XP, Version 5.1 (Bruker, 1998) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2019/3 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS-97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 16.1419 _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.950 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0276 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 79369 _diffrn_reflns_theta_full 30.000 _diffrn_reflns_theta_max 30.876 _diffrn_reflns_theta_min 2.407 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 5.265 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2012) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.612 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1424 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.144 _refine_diff_density_min -0.971 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 281 _refine_ls_number_reflns 8721 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0492 _refine_ls_R_factor_gt 0.0256 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+5.0893P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0473 _refine_ls_wR_factor_ref 0.0546 _reflns_number_gt 6105 _reflns_number_total 8721 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yz2063.cif _cod_data_source_block 5 _cod_original_cell_volume 2911.53(12) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023376 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.419 _shelx_estimated_absorpt_t_max 0.709 _shelx_hkl_file ; 2 0 0 103393. 2033.78 2 0 0 102487. 2005.42 -2 0 0 102746. 1778.36 -2 0 0 106269. 1957.05 -2 0 0 102474. 1932.19 2 0 0 110290. 1919.35 -2 0 0 104695. 2017.23 2 0 0 102699. 1977.82 2 0 0 99138.1 1923.93 2 0 0 101650. 1795.69 -2 0 0 103298. 2052.22 -2 0 0 105666. 1926.93 -3 0 0 2222.44 174.174 -3 0 0 2518.77 286.586 -3 0 0 1976.64 267.301 -3 0 0 2643.25 310.243 -3 0 0 1843.99 252.204 -3 0 0 2465.41 263.393 3 0 0 2134.48 262.031 3 0 0 1888.19 269.846 3 0 0 2293.48 289.505 -3 0 0 2333.50 199.264 3 0 0 2344.16 269.984 -3 0 0 2263.07 255.521 -3 0 0 2083.03 239.934 3 0 0 2251.02 212.543 3 0 0 2375.12 288.615 4 0 0 9147.19 574.786 4 0 0 9897.00 596.681 -4 0 0 9677.98 628.637 4 0 0 8672.57 471.311 4 0 0 9125.02 639.053 -4 0 0 10668.0 604.438 -4 0 0 9923.86 657.935 -4 0 0 9773.57 423.780 -4 0 0 10908.6 599.154 -4 0 0 9549.37 568.895 -4 0 0 10054.7 472.095 -4 0 0 8780.51 580.619 4 0 0 10869.1 645.884 -4 0 0 9404.19 602.650 5 0 0 28160.8 1257.82 -5 0 0 28850.1 858.781 5 0 0 28019.7 980.448 5 0 0 27886.2 1124.22 -5 0 0 30342.9 1144.41 -5 0 0 30366.5 926.958 -5 0 0 25232.7 1147.96 5 0 0 28889.1 1225.50 5 0 0 29335.2 1186.49 -5 0 0 29190.6 1123.18 6 0 0 242424. 5104.03 6 0 0 247039. 4897.09 -6 0 0 247708. 4211.38 6 0 0 238511. 4967.39 -6 0 0 258803. 4341.19 6 0 0 237235. 4782.30 6 0 0 230361. 4431.47 -6 0 0 257643. 4807.64 -6 0 0 244607. 4961.42 -6 0 0 240458. 4388.63 -6 0 0 248669. 4791.25 7 0 0 4461.92 439.342 7 0 0 5236.20 602.253 7 0 0 4353.09 612.960 7 0 0 4962.82 536.487 -7 0 0 4830.03 564.324 -7 0 0 4853.64 407.088 -7 0 0 5544.77 404.663 -7 0 0 4099.84 404.238 7 0 0 5783.49 637.182 8 0 0 269169. 5270.96 8 0 0 286015. 6162.91 8 0 0 281911. 6035.30 -8 0 0 278466. 5203.10 8 0 0 282003. 5863.78 -8 0 0 276527. 5945.94 8 0 0 282180. 5725.73 -8 0 0 295065. 5069.73 9 0 0 4130.88 630.416 9 0 0 5473.30 791.152 9 0 0 5321.07 730.753 9 0 0 4250.69 483.120 -9 0 0 4195.58 482.474 -9 0 0 5304.85 706.830 10 0 0 40816.5 1970.57 10 0 0 40836.6 1599.94 -10 0 0 42379.9 1581.50 10 0 0 40275.4 2074.61 10 0 0 41015.9 2068.24 -10 0 0 39864.6 2016.59 11 0 0 15282.8 985.936 -11 0 0 15636.0 1008.05 11 0 0 17018.3 1398.47 -11 0 0 15969.2 974.699 11 0 0 16469.5 1294.71 -11 0 0 15435.9 1296.62 11 0 0 15521.6 1311.33 12 0 0 34670.9 2014.63 12 0 0 38437.0 2179.19 -12 0 0 39788.9 1650.80 12 0 0 39201.9 2229.75 -12 0 0 38974.5 1664.67 12 0 0 37821.4 1642.47 -12 0 0 40447.0 2196.37 13 0 0 955.492 477.543 -13 0 0 562.844 279.966 13 0 0 361.388 218.823 13 0 0 685.892 548.493 -13 0 0 602.607 396.547 -13 0 0 747.075 320.940 13 0 0 333.428 418.374 -14 0 0 58444.2 2175.16 -14 0 0 58042.2 2859.77 14 0 0 56159.1 2871.23 -14 0 0 53666.3 2874.49 14 0 0 51185.2 2809.39 -14 0 0 57321.5 2177.59 14 0 0 48783.7 2626.29 15 0 0 5068.75 973.039 -15 0 0 6148.49 1014.09 15 0 0 5437.35 961.647 15 0 0 6075.69 1049.74 -15 0 0 5454.93 990.530 -15 0 0 5491.62 672.756 16 0 0 29370.3 2210.73 -16 0 0 27819.8 2122.18 16 0 0 24460.6 2021.20 -16 0 0 26825.6 2141.86 17 0 0 4675.14 1006.31 17 0 0 4528.85 969.292 -17 0 0 4968.11 980.077 -17 0 0 2586.23 753.294 -18 0 0 24844.2 2137.30 -18 0 0 28512.2 2328.96 18 0 0 26298.0 2234.77 18 0 0 27155.5 2265.97 19 0 0 9318.81 1419.64 -19 0 0 8182.93 1351.17 -19 0 0 8329.66 1265.38 -20 0 0 29047.8 2450.34 -2 1 0 90985.6 1732.78 2 -1 0 90008.3 1765.24 2 -1 0 88090.7 1713.39 2 -1 0 89166.9 1666.55 -2 -1 0 84524.9 1761.70 -2 1 0 91437.3 1740.65 -2 -1 0 89104.1 1583.93 -2 -1 0 94447.2 1807.83 2 1 0 91236.6 1784.89 -2 -1 0 91536.5 1776.28 2 1 0 91267.0 1681.62 2 1 0 91345.8 1810.83 -2 -1 0 89131.3 1813.18 2 -1 0 87919.2 1587.30 2 1 0 91781.3 1782.37 -2 1 0 90263.9 1672.14 2 -1 0 88418.9 1839.94 -2 1 0 88869.7 1778.12 -2 1 0 83868.5 1824.12 2 -1 0 92093.2 1734.66 -2 -1 0 88289.7 1673.80 2 1 0 91379.5 1578.23 -2 1 0 95002.9 1803.93 -2 1 0 89792.4 1577.55 -2 -1 0 92559.1 1781.57 -3 -1 0 507.049 157.066 3 1 0 152.322 93.4561 3 -1 0 355.275 153.981 -3 -1 0 173.887 115.846 3 1 0 900.294 216.503 -3 1 0 204.442 101.395 3 1 0 372.058 178.017 3 -1 0 167.608 101.681 -3 -1 0 372.244 146.142 -3 -1 0 219.511 151.928 -3 1 0 72.8918 117.522 -3 -1 0 239.641 143.343 -3 1 0 319.298 143.756 3 -1 0 220.131 95.2674 3 1 0 135.222 138.486 3 -1 0 143.345 160.602 -3 1 0 219.268 109.140 -3 1 0 397.791 145.008 -3 1 0 242.921 116.685 -3 1 0 314.777 161.939 3 -1 0 197.018 133.495 3 -1 0 286.526 156.367 -3 -1 0 392.214 99.2198 -3 1 0 198.613 110.613 -3 -1 0 291.283 122.766 3 -1 0 305.624 139.261 4 -1 0 15447.3 639.620 4 -1 0 15817.3 753.822 -4 -1 0 15544.3 564.433 4 -1 0 13845.1 641.738 -4 1 0 14710.9 652.733 -4 -1 0 16637.7 804.560 -4 1 0 14868.7 769.647 4 1 0 15909.8 832.867 -4 1 0 16437.3 749.403 -4 -1 0 15231.4 774.230 -4 -1 0 16025.0 689.930 -4 -1 0 14550.6 770.022 -4 -1 0 14200.0 720.347 -4 1 0 13476.1 603.923 4 1 0 15310.0 826.536 -4 -1 0 16621.7 767.314 4 1 0 15199.0 480.731 -4 1 0 14376.5 585.211 -4 1 0 15038.3 750.794 4 1 0 13913.8 745.185 4 -1 0 16279.1 811.020 4 1 0 14936.6 574.838 4 -1 0 15466.9 801.351 4 1 0 14883.8 752.645 -4 1 0 14014.5 612.656 -4 1 0 15731.3 814.370 -4 -1 0 15494.8 804.275 4 -1 0 15519.8 776.722 5 -1 0 11194.4 633.769 -5 1 0 12572.0 753.170 -5 1 0 12309.9 581.764 -5 1 0 11182.5 590.345 5 -1 0 11886.5 758.638 -5 -1 0 12035.1 538.833 -5 1 0 11762.5 614.966 5 1 0 12396.3 582.561 5 -1 0 12116.2 642.737 5 -1 0 12198.4 802.591 5 -1 0 10605.8 743.469 5 1 0 12315.3 772.272 5 1 0 13031.1 766.390 -5 1 0 12408.0 589.599 5 1 0 12954.0 816.435 -5 -1 0 12724.2 762.367 -5 1 0 12176.8 644.561 5 1 0 11941.5 464.525 -5 -1 0 11560.9 716.685 -5 -1 0 11962.5 663.081 5 1 0 12262.0 837.757 5 -1 0 11509.4 733.859 -6 -1 0 8630.01 605.233 6 -1 0 7295.06 655.055 6 1 0 7997.40 672.327 -6 -1 0 8540.74 483.267 -6 1 0 8169.16 574.722 6 -1 0 7935.62 582.637 -6 1 0 8522.65 553.734 6 1 0 7966.07 724.383 6 1 0 8543.37 739.666 -6 -1 0 8783.03 693.749 6 1 0 8822.42 539.456 6 -1 0 8657.06 716.249 -6 1 0 8051.07 515.362 6 -1 0 9068.04 700.078 -6 1 0 9002.25 559.337 6 -1 0 7007.09 659.525 6 1 0 8758.71 743.332 -6 1 0 8373.28 722.211 -6 1 0 8995.19 528.094 -7 1 0 95.7991 110.485 7 1 0 478.190 280.875 -7 -1 0-93.2005 279.469 7 1 0 258.137 358.520 7 -1 0 372.965 241.036 -7 1 0 96.6180 145.409 7 -1 0 211.700 199.427 7 1 0 556.172 289.425 7 -1 0 397.344 251.737 -7 1 0-12.3196 258.719 -7 1 0 156.657 152.540 -7 1 0 324.091 172.850 -7 1 0 118.571 154.187 -7 -1 0 274.842 120.309 7 -1 0 304.833 270.901 7 -1 0 358.476 297.038 7 1 0 261.157 284.269 7 1 0 108.738 149.026 -8 1 0 4969.37 482.617 -8 1 0 5486.82 493.954 8 1 0 6465.28 726.305 -8 -1 0 6598.25 708.928 8 1 0 5904.71 693.973 -8 1 0 5953.10 710.473 8 1 0 5375.48 501.416 8 1 0 5343.32 716.503 8 -1 0 6744.47 690.496 8 -1 0 5799.68 729.686 -8 -1 0 5866.30 450.126 8 1 0 5471.82 671.536 8 -1 0 5172.88 697.265 8 -1 0 5723.09 671.540 8 -1 0 5769.77 556.031 9 -1 0 20850.3 1396.67 9 1 0 21522.1 1058.03 -9 1 0 20798.1 1027.43 -9 1 0 21963.2 1071.75 9 -1 0 21179.3 1306.90 9 -1 0 21544.7 1375.35 9 1 0 20059.5 1418.93 9 1 0 18842.6 1322.19 9 1 0 21045.8 1315.51 -9 -1 0 20407.3 1002.27 -9 -1 0 19896.5 1292.06 9 -1 0 21427.4 1336.49 -9 1 0 21444.5 1374.87 9 -1 0 19732.1 1066.81 -10 1 0 689.331 381.558 -10 1 0 1818.59 375.275 10 1 0 1033.91 439.213 10 1 0 1117.35 258.570 -10 -1 0 1205.98 274.309 10 -1 0 1743.91 525.740 -10 1 0 1132.83 265.498 10 -1 0 804.537 378.392 10 -1 0 861.238 305.175 10 -1 0 1353.86 315.505 10 1 0 1577.21 478.617 -10 -1 0 870.929 342.614 10 -1 0 1882.59 553.135 10 1 0 1843.86 526.638 -10 -1 0 1582.36 421.495 11 -1 0 655.452 403.923 11 1 0 502.678 434.094 11 -1 0 32.5905 183.755 11 1 0-103.284 198.575 -11 -1 0 364.031 405.647 11 -1 0-298.643 418.751 -11 -1 0 127.343 227.732 11 -1 0-77.9649 285.994 11 1 0 423.013 422.381 -11 1 0 273.861 261.610 11 1 0 145.580 420.074 11 -1 0 290.582 335.381 -11 1 0 570.694 222.842 -11 -1 0-637.981 444.456 -11 1 0 600.601 422.255 12 -1 0 1315.56 594.362 -12 1 0 1172.02 358.072 -12 1 0 684.007 443.205 12 1 0 563.769 503.642 12 1 0 582.781 463.174 12 -1 0 731.011 484.713 12 1 0 777.570 442.477 12 -1 0 1214.72 358.901 12 -1 0 901.289 507.035 -12 -1 0 695.394 421.827 12 1 0 971.986 282.209 -12 1 0 488.805 256.065 -12 -1 0 741.616 218.184 -12 -1 0 710.297 425.381 13 1 0 542.880 466.768 13 -1 0 577.732 270.344 13 1 0 467.238 442.859 -13 -1 0 839.981 320.517 13 -1 0 437.311 430.786 -13 1 0 548.930 320.049 13 -1 0 754.251 502.261 -13 -1 0 602.833 495.841 -13 1 0 916.191 293.859 -13 -1 0 377.371 388.610 13 -1 0 1090.01 527.391 13 1 0 1144.73 526.808 -13 1 0 90.7854 378.526 13 1 0 669.994 284.789 -14 1 0 535.730 387.470 -14 -1 0 323.072 378.553 14 1 0 442.960 471.202 -14 -1 0-576.797 685.128 -14 -1 0 534.744 330.009 14 -1 0 102.160 445.315 -14 1 0 325.813 258.681 -14 1 0 942.485 375.885 -14 -1 0 68.8988 269.313 14 -1 0-189.135 611.400 14 -1 0 112.436 404.161 14 1 0 303.312 410.767 15 1 0-16.2574 512.256 15 -1 0 591.588 480.716 15 -1 0 644.471 531.133 15 1 0 105.515 451.837 -15 1 0 47.6327 270.454 -15 -1 0 439.211 242.176 -15 -1 0 768.095 519.200 15 -1 0 703.477 501.395 -15 -1 0 1197.21 576.314 -15 1 0-434.288 516.763 -15 -1 0 193.725 251.478 16 -1 0-376.290 519.722 16 1 0-218.121 541.182 -16 1 0 199.983 547.959 -16 1 0-168.047 479.135 16 1 0-803.593 647.263 -16 -1 0-83.6199 402.916 -16 -1 0 508.456 441.027 16 -1 0-66.2041 605.735 17 1 0 6145.27 1132.42 -17 -1 0 5547.32 1055.57 -17 1 0 5757.77 1124.89 17 -1 0 5297.04 1030.53 -17 -1 0 5318.11 998.977 17 -1 0 5565.32 1083.55 17 1 0 5390.26 1062.43 -17 1 0 5807.64 1082.59 -18 1 0 2164.94 745.633 18 1 0 3050.89 813.790 18 -1 0 1169.82 638.320 -18 1 0 1706.78 663.692 -18 -1 0 1221.73 564.149 -18 -1 0 1607.41 662.556 18 1 0 818.456 531.796 19 1 0 624.317 522.371 -19 -1 0-201.189 489.380 -19 1 0-956.904 542.305 -19 -1 0 575.202 630.515 19 1 0 1218.24 731.991 19 -1 0 579.841 602.194 -19 1 0 68.4567 488.403 -20 -1 0 1356.43 691.386 -20 1 0 2667.11 807.045 0 -2 0 91556.4 1673.28 0 -2 0 93052.4 1684.26 0 2 0 90128.3 1692.44 0 2 0 88556.1 1652.52 0 2 0 91111.6 1688.13 0 -2 0 91854.2 1692.60 0 2 0 90109.7 1624.17 0 2 0 88091.8 1658.55 0 -2 0 88559.2 1666.55 0 2 0 89635.4 1678.22 0 -2 0 90148.5 1627.29 0 -2 0 92987.3 1679.61 -1 -2 0 1782.37 172.450 1 -2 0 1548.41 189.370 -1 -2 0 1806.00 177.577 1 -2 0 1611.20 165.171 1 2 0 1877.56 176.938 -1 2 0 1734.30 162.520 -1 -2 0 1652.13 162.405 1 2 0 2066.10 193.603 1 -2 0 1774.34 172.308 -1 2 0 1785.80 160.755 -1 2 0 1807.41 202.341 -1 -2 0 1398.27 162.995 1 2 0 1646.92 176.907 -1 2 0 1621.02 173.123 -1 -2 0 1651.65 191.408 1 2 0 1620.61 154.646 -1 -2 0 1862.83 162.742 -1 2 0 1467.74 169.868 1 -2 0 1626.34 152.934 -2 2 0 230257. 3938.94 2 2 0 236587. 3900.27 -2 -2 0 229608. 3776.46 -2 -2 0 228845. 3869.50 -2 2 0 236277. 3865.74 2 2 0 236224. 3640.00 -2 -2 0 228952. 3930.38 2 -2 0 233843. 3527.67 -2 -2 0 235739. 3952.21 2 2 0 233916. 3950.24 2 2 0 232523. 3942.23 -2 2 0 230904. 3723.39 -2 2 0 229761. 3824.55 2 -2 0 238623. 4091.44 -2 2 0 236607. 3845.96 2 -2 0 234671. 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611.884 631.176 0 4 19-1263.02 714.485 0 -4 -19 609.868 609.074 1 -4 19-42.3806 641.930 -5 -5 19 15815.3 1766.48 4 -5 -19 909.528 546.668 -4 5 19 178.604 449.897 3 5 -19 17722.9 2095.65 -3 5 19 19232.6 1798.95 2 5 -19 172.604 458.688 2 -5 -19 456.881 608.930 -1 5 19 16706.9 1884.20 1 -5 -19 16700.3 1902.00 0 -5 19-126.679 554.871 0 5 19 1441.42 766.894 0 -5 -19 547.980 580.145 3 6 -19 442.741 618.294 -1 6 19-102.064 727.421 0 -6 19-487.220 701.530 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 10830 _shelx_res_file ; TITL Sina in P2(1)/c shelx.res created by SHELXL-2019/3 at 10:18:22 on 24-Sep-2024 CELL 0.71073 14.528338 14.419117 13.942799 90.0000 94.5706 90.0000 ZERR 4.00 0.0003 0.0003 0.0004 0.0000 0.003 0.0000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H P CL S PT UNIT 88 200 8 8 8 4 FMAP 2 PLAN 10 L.S. 6 SIZE 0.2 0.1 0.07 TEMP -173 ACTA 60 CONF 2.4 BOND $H REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB C3 Cl1_$1 HTAB C5 Cl2 HTAB C41 S2 HTAB C42 S2 EQIV $2 -x+2, -y, -z+1 HTAB C63 Cl2_$2 HTAB C63 S2 HTAB C12 S1 HTAB C23 Cl1 HTAB C23 S1 HTAB C32 S1 HTAB C22 Pt1_$1 HTAB C51 Pt2_$2 EQIV $3 x-1, y+1, z HTAB C32 Cl2_$3 EQIV $4 -x+2, -y+1, -z+1 HTAB C43 S1_$4 WGHT 0.015400 5.089300 FVAR 1.49756 PT1 6 0.500000 0.500000 0.500000 10.50000 0.00922 0.01024 = 0.01332 0.00139 -0.00001 -0.00095 PT2 6 1.000000 0.000000 0.500000 10.50000 0.01099 0.01107 = 0.02000 0.00118 0.00461 -0.00090 CL1 4 0.639016 0.515476 0.431475 11.00000 0.01392 0.02035 = 0.02498 0.00775 0.00524 0.00133 CL2 4 1.118304 -0.097789 0.464534 11.00000 0.02495 0.01786 = 0.05916 0.00583 0.02088 0.00537 S1 5 0.466403 0.651067 0.447554 11.00000 0.01354 0.01078 = 0.01871 0.00096 -0.00235 -0.00192 S2 5 1.104862 0.119318 0.536726 11.00000 0.02456 0.02114 = 0.01650 0.00125 0.00292 -0.00969 P1 3 0.360726 0.658239 0.343175 11.00000 0.01420 0.01030 = 0.01293 0.00101 -0.00027 -0.00057 P2 3 1.156559 0.175678 0.418689 11.00000 0.01409 0.01447 = 0.01445 0.00118 0.00101 -0.00249 C1 1 0.355920 0.784080 0.306914 11.00000 0.02201 0.01078 = 0.01779 0.00131 0.00193 0.00143 C2 1 0.382006 0.580182 0.239509 11.00000 0.03670 0.01356 = 0.01179 -0.00101 -0.00311 0.00327 C3 1 0.254327 0.618689 0.394408 11.00000 0.01463 0.02348 = 0.02545 0.01045 -0.00110 -0.00091 AFIX 13 H3 2 0.268369 0.554165 0.417452 11.00000 -1.20000 AFIX 0 C11 1 0.434160 0.807353 0.243407 11.00000 0.03130 0.01366 = 0.02800 0.00791 0.00696 0.00003 AFIX 137 H11A 2 0.434372 0.874186 0.230651 11.00000 -1.50000 H11B 2 0.424701 0.773586 0.182419 11.00000 -1.50000 H11C 2 0.493434 0.789167 0.276544 11.00000 -1.50000 AFIX 0 C12 1 0.369120 0.845175 0.397442 11.00000 0.03977 0.01192 = 0.02543 -0.00302 -0.00011 0.00148 AFIX 137 H12A 2 0.429443 0.832118 0.431296 11.00000 -1.50000 H12B 2 0.320267 0.831639 0.439964 11.00000 -1.50000 H12C 2 0.366055 0.910682 0.378725 11.00000 -1.50000 AFIX 0 C13 1 0.261693 0.808786 0.254597 11.00000 0.02702 0.02278 = 0.02491 0.00677 0.00212 0.00718 AFIX 137 H13A 2 0.264392 0.871411 0.227656 11.00000 -1.50000 H13B 2 0.213872 0.806424 0.300297 11.00000 -1.50000 H13C 2 0.246881 0.764237 0.202563 11.00000 -1.50000 AFIX 0 C21 1 0.322601 0.605857 0.147264 11.00000 0.06178 0.02325 = 0.01971 -0.00388 -0.00907 0.00235 AFIX 137 H21A 2 0.338772 0.668409 0.126848 11.00000 -1.50000 H21B 2 0.257188 0.604125 0.159742 11.00000 -1.50000 H21C 2 0.333941 0.561417 0.096345 11.00000 -1.50000 AFIX 0 C22 1 0.358991 0.480104 0.268770 11.00000 0.04748 0.01336 = 0.02292 -0.00331 -0.00727 -0.00280 AFIX 137 H22A 2 0.376003 0.436967 0.218822 11.00000 -1.50000 H22B 2 0.292668 0.475023 0.276190 11.00000 -1.50000 H22C 2 0.393688 0.464781 0.329878 11.00000 -1.50000 AFIX 0 C23 1 0.483805 0.582345 0.218659 11.00000 0.04686 0.02104 = 0.02229 0.00231 0.01612 0.01166 AFIX 137 H23A 2 0.494595 0.536750 0.168649 11.00000 -1.50000 H23B 2 0.522372 0.567268 0.277471 11.00000 -1.50000 H23C 2 0.499647 0.644401 0.196502 11.00000 -1.50000 AFIX 0 C31 1 0.166238 0.609542 0.326840 11.00000 0.01972 0.04842 = 0.05128 0.02419 -0.01019 -0.01122 AFIX 137 H31A 2 0.117957 0.579561 0.361093 11.00000 -1.50000 H31B 2 0.179136 0.571937 0.270916 11.00000 -1.50000 H31C 2 0.145316 0.671282 0.305321 11.00000 -1.50000 AFIX 0 C32 1 0.234193 0.672530 0.484569 11.00000 0.02585 0.03057 = 0.03939 0.01219 0.01702 0.01192 AFIX 137 H32A 2 0.205901 0.732244 0.465998 11.00000 -1.50000 H32B 2 0.291972 0.683219 0.524245 11.00000 -1.50000 H32C 2 0.191773 0.636716 0.521383 11.00000 -1.50000 AFIX 0 C4 1 1.282677 0.193774 0.456586 11.00000 0.01460 0.01789 = 0.02104 0.00368 0.00065 -0.00351 C5 1 1.149675 0.091893 0.317509 11.00000 0.02274 0.02078 = 0.01888 -0.00171 0.00157 -0.00335 AFIX 13 H6 2 1.171530 0.031438 0.346156 11.00000 -1.20000 AFIX 0 C6 1 1.093534 0.286672 0.386082 11.00000 0.02093 0.01714 = 0.02527 0.00413 0.00130 0.00162 C41 1 1.329146 0.097983 0.456622 11.00000 0.02007 0.02124 = 0.03629 0.00488 -0.00028 0.00135 AFIX 137 H41A 2 1.294399 0.054273 0.493665 11.00000 -1.50000 H41B 2 1.392548 0.102896 0.485921 11.00000 -1.50000 H41C 2 1.330114 0.075718 0.390301 11.00000 -1.50000 AFIX 0 C42 1 1.295489 0.230615 0.560169 11.00000 0.02342 0.02710 = 0.02345 0.00069 -0.00209 -0.00776 AFIX 137 H42A 2 1.266935 0.292009 0.563232 11.00000 -1.50000 H42B 2 1.361545 0.235329 0.580115 11.00000 -1.50000 H42C 2 1.266161 0.188009 0.603242 11.00000 -1.50000 AFIX 0 C43 1 1.330625 0.261428 0.391221 11.00000 0.01795 0.02395 = 0.02388 0.00123 0.00371 -0.00596 AFIX 137 H43A 2 1.397265 0.261236 0.408971 11.00000 -1.50000 H43B 2 1.306219 0.324094 0.399079 11.00000 -1.50000 H43C 2 1.318924 0.242032 0.323990 11.00000 -1.50000 AFIX 0 C51 1 1.051766 0.073730 0.273172 11.00000 0.02834 0.03375 = 0.02259 -0.00628 -0.00266 -0.00851 AFIX 137 H51A 2 1.051247 0.017243 0.234046 11.00000 -1.50000 H51B 2 1.031131 0.126376 0.232513 11.00000 -1.50000 H51C 2 1.010113 0.065921 0.324517 11.00000 -1.50000 AFIX 0 C52 1 1.211409 0.110901 0.235346 11.00000 0.03226 0.03455 = 0.02180 -0.00706 0.00766 -0.00493 AFIX 137 H52A 2 1.193601 0.170001 0.204498 11.00000 -1.50000 H52B 2 1.203986 0.060810 0.187854 11.00000 -1.50000 H52C 2 1.276058 0.114029 0.261225 11.00000 -1.50000 AFIX 0 C61 1 1.118482 0.360250 0.462843 11.00000 0.03588 0.01900 = 0.03215 -0.00091 0.00417 0.00688 AFIX 137 H61A 2 1.107728 0.335411 0.526414 11.00000 -1.50000 H61B 2 1.079998 0.415351 0.449882 11.00000 -1.50000 H61C 2 1.183701 0.377119 0.461402 11.00000 -1.50000 AFIX 0 C62 1 1.115164 0.322555 0.286498 11.00000 0.03058 0.02665 = 0.02962 0.01236 0.00191 0.00499 AFIX 137 H62A 2 1.182092 0.329578 0.284636 11.00000 -1.50000 H62B 2 1.085109 0.382733 0.274379 11.00000 -1.50000 H62C 2 1.092081 0.278224 0.237003 11.00000 -1.50000 AFIX 0 C63 1 0.989138 0.268633 0.384818 11.00000 0.01873 0.03397 = 0.03725 0.00676 0.00256 0.00520 AFIX 137 H63A 2 0.955485 0.326305 0.369323 11.00000 -1.50000 H63B 2 0.974242 0.246472 0.448200 11.00000 -1.50000 H63C 2 0.971147 0.221626 0.336124 11.00000 -1.50000 AFIX 0 HKLF 4 REM Sina in P2(1)/c REM wR2 = 0.0546, GooF = S = 1.043, Restrained GooF = 1.043 for all data REM R1 = 0.0256 for 6105 Fo > 4sig(Fo) and 0.0492 for all 8721 data REM 281 parameters refined using 0 restraints END WGHT 0.0154 5.0892 REM Highest difference peak 1.144, deepest hole -0.971, 1-sigma level 0.124 Q1 1 0.9402 0.0115 0.5121 11.00000 0.05 1.14 Q2 1 0.4445 0.5042 0.5036 11.00000 0.05 1.08 Q3 1 1.0204 0.0199 0.5627 11.00000 0.05 0.86 Q4 1 0.9957 0.0565 0.5379 11.00000 0.05 0.70 Q5 1 1.1200 0.0974 0.4615 11.00000 0.05 0.65 Q6 1 0.5030 0.5282 0.5496 11.00000 0.05 0.64 Q7 1 0.4800 0.5158 0.4415 11.00000 0.05 0.61 Q8 1 1.1030 -0.1280 0.5351 11.00000 0.05 0.58 Q9 1 1.1547 0.0901 0.5205 11.00000 0.05 0.54 Q10 1 0.3791 0.8063 0.3399 11.00000 0.05 0.53 ; _shelx_res_checksum 92150 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt1 0.500000 0.500000 0.500000 0.01098(4) Uani d 1 . . Pt Pt2 1.000000 0.000000 0.500000 0.01384(4) Uani d 1 . . Cl Cl1 0.63902(5) 0.51548(5) 0.43147(5) 0.01956(14) Uani d 1 . . Cl Cl2 1.11830(6) -0.09779(5) 0.46453(7) 0.0331(2) Uani d 1 . . S S1 0.46640(5) 0.65107(5) 0.44755(5) 0.01454(13) Uani d 1 . . S S2 1.10486(5) 0.11932(5) 0.53673(5) 0.02066(15) Uani d 1 . . P P1 0.36073(5) 0.65824(5) 0.34317(5) 0.01255(13) Uani d 1 . . P P2 1.15656(5) 0.17568(5) 0.41869(5) 0.01434(14) Uani d 1 . . C C1 0.3559(2) 0.78408(19) 0.3069(2) 0.0168(6) Uani d 1 . . C C2 0.3820(2) 0.5802(2) 0.2395(2) 0.0210(6) Uani d 1 . . C C3 0.2543(2) 0.6187(2) 0.3944(2) 0.0213(6) Uani d 1 . . H H3 0.268369 0.554165 0.417452 0.026 Uiso calc 1 . . C C11 0.4342(2) 0.8074(2) 0.2434(2) 0.0241(7) Uani d 1 . . H H11A 0.434372 0.874186 0.230651 0.036 Uiso calc 1 . . H H11B 0.424701 0.773586 0.182419 0.036 Uiso calc 1 . . H H11C 0.493434 0.789167 0.276544 0.036 Uiso calc 1 . . C C12 0.3691(2) 0.8452(2) 0.3974(2) 0.0259(7) Uani d 1 . . H H12A 0.429443 0.832118 0.431296 0.039 Uiso calc 1 . . H H12B 0.320267 0.831639 0.439964 0.039 Uiso calc 1 . . H H12C 0.366055 0.910682 0.378725 0.039 Uiso calc 1 . . C C13 0.2617(2) 0.8088(2) 0.2546(2) 0.0249(7) Uani d 1 . . H H13A 0.264392 0.871411 0.227656 0.037 Uiso calc 1 . . H H13B 0.213872 0.806424 0.300297 0.037 Uiso calc 1 . . H H13C 0.246881 0.764237 0.202563 0.037 Uiso calc 1 . . C C21 0.3226(3) 0.6059(2) 0.1473(2) 0.0356(9) Uani d 1 . . H H21A 0.338772 0.668409 0.126848 0.053 Uiso calc 1 . . H H21B 0.257188 0.604125 0.159742 0.053 Uiso calc 1 . . H H21C 0.333941 0.561417 0.096345 0.053 Uiso calc 1 . . C C22 0.3590(3) 0.4801(2) 0.2688(2) 0.0285(8) Uani d 1 . . H H22A 0.376003 0.436967 0.218822 0.043 Uiso calc 1 . . H H22B 0.292668 0.475023 0.276190 0.043 Uiso calc 1 . . H H22C 0.393688 0.464781 0.329878 0.043 Uiso calc 1 . . C C23 0.4838(2) 0.5823(2) 0.2187(2) 0.0293(8) Uani d 1 . . H H23A 0.494595 0.536750 0.168649 0.044 Uiso calc 1 . . H H23B 0.522372 0.567268 0.277471 0.044 Uiso calc 1 . . H H23C 0.499647 0.644401 0.196502 0.044 Uiso calc 1 . . C C31 0.1662(2) 0.6095(3) 0.3268(3) 0.0405(10) Uani d 1 . . H H31A 0.117957 0.579561 0.361093 0.061 Uiso calc 1 . . H H31B 0.179136 0.571937 0.270916 0.061 Uiso calc 1 . . H H31C 0.145316 0.671282 0.305321 0.061 Uiso calc 1 . . C C32 0.2342(2) 0.6725(2) 0.4846(2) 0.0312(8) Uani d 1 . . H H32A 0.205901 0.732244 0.465998 0.047 Uiso calc 1 . . H H32B 0.291972 0.683219 0.524245 0.047 Uiso calc 1 . . H H32C 0.191773 0.636716 0.521383 0.047 Uiso calc 1 . . C C4 1.28268(19) 0.1938(2) 0.4566(2) 0.0179(6) Uani d 1 . . C C5 1.1497(2) 0.0919(2) 0.3175(2) 0.0208(6) Uani d 1 . . H H6 1.171530 0.031438 0.346156 0.025 Uiso calc 1 . . C C6 1.0935(2) 0.2867(2) 0.3861(2) 0.0211(6) Uani d 1 . . C C41 1.3291(2) 0.0980(2) 0.4566(2) 0.0260(7) Uani d 1 . . H H41A 1.294399 0.054273 0.493665 0.039 Uiso calc 1 . . H H41B 1.392548 0.102896 0.485921 0.039 Uiso calc 1 . . H H41C 1.330114 0.075718 0.390301 0.039 Uiso calc 1 . . C C42 1.2955(2) 0.2306(2) 0.5602(2) 0.0249(7) Uani d 1 . . H H42A 1.266935 0.292009 0.563232 0.037 Uiso calc 1 . . H H42B 1.361545 0.235329 0.580115 0.037 Uiso calc 1 . . H H42C 1.266161 0.188009 0.603242 0.037 Uiso calc 1 . . C C43 1.3306(2) 0.2614(2) 0.3912(2) 0.0218(6) Uani d 1 . . H H43A 1.397265 0.261236 0.408971 0.033 Uiso calc 1 . . H H43B 1.306219 0.324094 0.399079 0.033 Uiso calc 1 . . H H43C 1.318924 0.242032 0.323990 0.033 Uiso calc 1 . . C C51 1.0518(2) 0.0737(2) 0.2732(2) 0.0285(7) Uani d 1 . . H H51A 1.051247 0.017243 0.234046 0.043 Uiso calc 1 . . H H51B 1.031131 0.126376 0.232513 0.043 Uiso calc 1 . . H H51C 1.010113 0.065921 0.324517 0.043 Uiso calc 1 . . C C52 1.2114(2) 0.1109(2) 0.2353(2) 0.0292(7) Uani d 1 . . H H52A 1.193601 0.170001 0.204498 0.044 Uiso calc 1 . . H H52B 1.203986 0.060810 0.187854 0.044 Uiso calc 1 . . H H52C 1.276058 0.114029 0.261225 0.044 Uiso calc 1 . . C C61 1.1185(2) 0.3602(2) 0.4628(2) 0.0289(7) Uani d 1 . . H H61A 1.107728 0.335411 0.526414 0.043 Uiso calc 1 . . H H61B 1.079998 0.415351 0.449882 0.043 Uiso calc 1 . . H H61C 1.183701 0.377119 0.461402 0.043 Uiso calc 1 . . C C62 1.1152(2) 0.3226(2) 0.2865(2) 0.0290(7) Uani d 1 . . H H62A 1.182092 0.329578 0.284636 0.043 Uiso calc 1 . . H H62B 1.085109 0.382733 0.274379 0.043 Uiso calc 1 . . H H62C 1.092081 0.278224 0.237003 0.043 Uiso calc 1 . . C C63 0.9891(2) 0.2686(2) 0.3848(3) 0.0300(8) Uani d 1 . . H H63A 0.955485 0.326305 0.369323 0.045 Uiso calc 1 . . H H63B 0.974242 0.246472 0.448200 0.045 Uiso calc 1 . . H H63C 0.971147 0.221626 0.336124 0.045 Uiso calc 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.00922(7) 0.01024(7) 0.01332(7) -0.00095(5) -0.00001(5) 0.00139(5) Pt2 0.01099(7) 0.01107(7) 0.02000(8) -0.00090(6) 0.00461(5) 0.00118(6) Cl1 0.0139(3) 0.0204(3) 0.0250(4) 0.0013(3) 0.0052(3) 0.0077(3) Cl2 0.0249(4) 0.0179(4) 0.0592(6) 0.0054(3) 0.0209(4) 0.0058(4) S1 0.0135(3) 0.0108(3) 0.0187(3) -0.0019(2) -0.0024(3) 0.0010(3) S2 0.0246(4) 0.0211(4) 0.0165(4) -0.0097(3) 0.0029(3) 0.0013(3) P1 0.0142(3) 0.0103(3) 0.0129(3) -0.0006(3) -0.0003(3) 0.0010(3) P2 0.0141(3) 0.0145(3) 0.0144(3) -0.0025(3) 0.0010(3) 0.0012(3) C1 0.0220(15) 0.0108(12) 0.0178(14) 0.0014(11) 0.0019(11) 0.0013(10) C2 0.0367(18) 0.0136(13) 0.0118(14) 0.0033(12) -0.0031(12) -0.0010(11) C3 0.0146(14) 0.0235(15) 0.0255(16) -0.0009(12) -0.0011(12) 0.0105(12) C11 0.0313(17) 0.0137(13) 0.0280(17) 0.0000(12) 0.0070(14) 0.0079(12) C12 0.0398(19) 0.0119(13) 0.0254(16) 0.0015(13) -0.0001(14) -0.0030(12) C13 0.0270(17) 0.0228(15) 0.0249(16) 0.0072(13) 0.0021(13) 0.0068(13) C21 0.062(3) 0.0232(17) 0.0197(17) 0.0024(17) -0.0091(16) -0.0039(13) C22 0.047(2) 0.0134(14) 0.0229(16) -0.0028(13) -0.0073(15) -0.0033(12) C23 0.047(2) 0.0210(16) 0.0223(16) 0.0117(15) 0.0161(15) 0.0023(13) C31 0.0197(17) 0.048(2) 0.051(2) -0.0112(16) -0.0102(16) 0.0242(19) C32 0.0258(17) 0.0306(18) 0.039(2) 0.0119(14) 0.0170(15) 0.0122(15) C4 0.0146(14) 0.0179(13) 0.0210(15) -0.0035(11) 0.0007(11) 0.0037(11) C5 0.0227(15) 0.0208(14) 0.0189(15) -0.0034(12) 0.0016(12) -0.0017(12) C6 0.0209(15) 0.0171(14) 0.0253(16) 0.0016(12) 0.0013(12) 0.0041(12) C41 0.0201(16) 0.0212(15) 0.0363(19) 0.0014(12) -0.0003(13) 0.0049(13) C42 0.0234(16) 0.0271(16) 0.0235(16) -0.0078(13) -0.0021(13) 0.0007(13) C43 0.0180(15) 0.0239(15) 0.0239(16) -0.0060(12) 0.0037(12) 0.0012(12) C51 0.0283(18) 0.0338(18) 0.0226(17) -0.0085(14) -0.0027(13) -0.0063(14) C52 0.0323(18) 0.0345(18) 0.0218(17) -0.0049(15) 0.0077(14) -0.0071(14) C61 0.0359(19) 0.0190(15) 0.0321(18) 0.0069(14) 0.0042(15) -0.0009(13) C62 0.0306(18) 0.0266(17) 0.0296(18) 0.0050(14) 0.0019(14) 0.0124(14) C63 0.0187(16) 0.0340(19) 0.037(2) 0.0052(14) 0.0026(14) 0.0068(15) 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' Cl Cl 0.1484 0.1585 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl1 Pt1 Cl1 . 3_666 180.0 y Cl1 Pt1 S1 . . 87.04(2) y Cl1 Pt1 S1 3_666 . 92.96(2) ? Cl1 Pt1 S1 . 3_666 92.96(2) y Cl1 Pt1 S1 3_666 3_666 87.04(2) ? S1 Pt1 S1 . 3_666 180.0 y Cl2 Pt2 Cl2 . 3_756 180.0 y Cl2 Pt2 S2 . 3_756 89.24(3) y Cl2 Pt2 S2 3_756 3_756 90.76(3) ? Cl2 Pt2 S2 . . 90.75(3) y Cl2 Pt2 S2 3_756 . 89.25(3) ? S2 Pt2 S2 3_756 . 180.0 y P1 S1 Pt1 . 3_666 113.49(3) ? P1 S1 Pt1 . . 113.49(3) y P2 S2 Pt2 . 3_756 113.27(4) ? P2 S2 Pt2 . . 113.27(4) y C3 P1 C2 . . 107.91(14) ? C3 P1 C1 . . 112.81(13) ? C2 P1 C1 . . 112.08(13) ? C3 P1 S1 . . 108.40(10) y C2 P1 S1 . . 111.07(10) y C1 P1 S1 . . 104.54(10) y C5 P2 C6 . . 112.01(14) ? C5 P2 C4 . . 107.21(13) ? C6 P2 C4 . . 113.18(13) ? C5 P2 S2 . . 110.77(10) y C6 P2 S2 . . 109.37(10) y C4 P2 S2 . . 104.01(10) y C11 C1 C12 . . 107.4(2) ? C11 C1 C13 . . 110.3(2) ? C12 C1 C13 . . 107.7(2) ? C11 C1 P1 . . 110.65(19) ? C12 C1 P1 . . 109.38(19) ? C13 C1 P1 . . 111.2(2) ? C23 C2 C21 . . 108.9(3) ? C23 C2 C22 . . 107.6(3) ? C21 C2 C22 . . 109.1(3) ? C23 C2 P1 . . 110.8(2) ? C21 C2 P1 . . 112.6(2) ? C22 C2 P1 . . 107.7(2) ? C32 C3 C31 . . 110.2(3) ? C32 C3 P1 . . 112.6(2) ? C31 C3 P1 . . 118.2(2) ? C32 C3 H3 . . 104.9 ? C31 C3 H3 . . 104.9 ? P1 C3 H3 . . 104.9 ? C1 C11 H11A . . 109.5 ? C1 C11 H11B . . 109.5 ? H11A C11 H11B . . 109.5 ? C1 C11 H11C . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 109.5 ? C1 C12 H12A . . 109.5 ? C1 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C1 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C1 C13 H13A . . 109.5 ? C1 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C1 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C2 C21 H21A . . 109.5 ? C2 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C2 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? C2 C22 H22A . . 109.5 ? C2 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? C2 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? C2 C23 H23A . . 109.5 ? C2 C23 H23B . . 109.5 ? H23A C23 H23B . . 109.5 ? C2 C23 H23C . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? C3 C31 H31A . . 109.5 ? C3 C31 H31B . . 109.5 ? H31A C31 H31B . . 109.5 ? C3 C31 H31C . . 109.5 ? H31A C31 H31C . . 109.5 ? H31B C31 H31C . . 109.5 ? C3 C32 H32A . . 109.5 ? C3 C32 H32B . . 109.5 ? H32A C32 H32B . . 109.5 ? C3 C32 H32C . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? C42 C4 C41 . . 106.9(2) ? C42 C4 C43 . . 108.1(2) ? C41 C4 C43 . . 110.5(2) ? C42 C4 P2 . . 110.7(2) ? C41 C4 P2 . . 107.03(19) ? C43 C4 P2 . . 113.4(2) ? C51 C5 C52 . . 108.0(3) ? C51 C5 P2 . . 114.3(2) ? C52 C5 P2 . . 116.9(2) ? C51 C5 H6 . . 105.5 ? C52 C5 H6 . . 105.5 ? P2 C5 H6 . . 105.5 ? C61 C6 C62 . . 110.1(3) ? C61 C6 C63 . . 107.7(3) ? C62 C6 C63 . . 108.6(3) ? C61 C6 P2 . . 109.7(2) ? C62 C6 P2 . . 112.0(2) ? C63 C6 P2 . . 108.6(2) ? C4 C41 H41A . . 109.5 ? C4 C41 H41B . . 109.5 ? H41A C41 H41B . . 109.5 ? C4 C41 H41C . . 109.5 ? H41A C41 H41C . . 109.5 ? H41B C41 H41C . . 109.5 ? C4 C42 H42A . . 109.5 ? C4 C42 H42B . . 109.5 ? H42A C42 H42B . . 109.5 ? C4 C42 H42C . . 109.5 ? H42A C42 H42C . . 109.5 ? H42B C42 H42C . . 109.5 ? C4 C43 H43A . . 109.5 ? C4 C43 H43B . . 109.5 ? H43A C43 H43B . . 109.5 ? C4 C43 H43C . . 109.5 ? H43A C43 H43C . . 109.5 ? H43B C43 H43C . . 109.5 ? C5 C51 H51A . . 109.5 ? C5 C51 H51B . . 109.5 ? H51A C51 H51B . . 109.5 ? C5 C51 H51C . . 109.5 ? H51A C51 H51C . . 109.5 ? H51B C51 H51C . . 109.5 ? C5 C52 H52A . . 109.5 ? C5 C52 H52B . . 109.5 ? H52A C52 H52B . . 109.5 ? C5 C52 H52C . . 109.5 ? H52A C52 H52C . . 109.5 ? H52B C52 H52C . . 109.5 ? C6 C61 H61A . . 109.5 ? C6 C61 H61B . . 109.5 ? H61A C61 H61B . . 109.5 ? C6 C61 H61C . . 109.5 ? H61A C61 H61C . . 109.5 ? H61B C61 H61C . . 109.5 ? C6 C62 H62A . . 109.5 ? C6 C62 H62B . . 109.5 ? H62A C62 H62B . . 109.5 ? C6 C62 H62C . . 109.5 ? H62A C62 H62C . . 109.5 ? H62B C62 H62C . . 109.5 ? C6 C63 H63A . . 109.5 ? C6 C63 H63B . . 109.5 ? H63A C63 H63B . . 109.5 ? C6 C63 H63C . . 109.5 ? H63A C63 H63C . . 109.5 ? H63B C63 H63C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 Cl1 . 2.3129(7) y Pt1 Cl1 3_666 2.3129(7) ? Pt1 S1 . 2.3369(7) y Pt1 S1 3_666 2.3369(7) ? Pt2 Cl2 . 2.3070(7) y Pt2 Cl2 3_756 2.3070(7) ? Pt2 S2 3_756 2.3278(7) ? Pt2 S2 . 2.3278(7) y S1 P1 . 2.0322(10) y S2 P2 . 2.0323(10) y P1 C3 . 1.844(3) ? P1 C2 . 1.877(3) ? P1 C1 . 1.883(3) ? P2 C5 . 1.854(3) ? P2 C6 . 1.882(3) ? P2 C4 . 1.884(3) ? C1 C11 . 1.533(4) ? C1 C12 . 1.539(4) ? C1 C13 . 1.541(4) ? C2 C23 . 1.530(5) ? C2 C21 . 1.536(4) ? C2 C22 . 1.543(4) ? C3 C32 . 1.526(4) ? C3 C31 . 1.533(4) ? C3 H3 . 1.0000 ? C11 H11A . 0.9800 ? C11 H11B . 0.9800 ? C11 H11C . 0.9800 ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C22 H22A . 0.9800 ? C22 H22B . 0.9800 ? C22 H22C . 0.9800 ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 0.9800 ? C31 H31A . 0.9800 ? C31 H31B . 0.9800 ? C31 H31C . 0.9800 ? C32 H32A . 0.9800 ? C32 H32B . 0.9800 ? C32 H32C . 0.9800 ? C4 C42 . 1.536(4) ? C4 C41 . 1.537(4) ? C4 C43 . 1.539(4) ? C5 C51 . 1.528(4) ? C5 C52 . 1.535(4) ? C5 H6 . 1.0000 ? C6 C61 . 1.530(4) ? C6 C62 . 1.537(4) ? C6 C63 . 1.538(4) ? C41 H41A . 0.9800 ? C41 H41B . 0.9800 ? C41 H41C . 0.9800 ? C42 H42A . 0.9800 ? C42 H42B . 0.9800 ? C42 H42C . 0.9800 ? C43 H43A . 0.9800 ? C43 H43B . 0.9800 ? C43 H43C . 0.9800 ? C51 H51A . 0.9800 ? C51 H51B . 0.9800 ? C51 H51C . 0.9800 ? C52 H52A . 0.9800 ? C52 H52B . 0.9800 ? C52 H52C . 0.9800 ? C61 H61A . 0.9800 ? C61 H61B . 0.9800 ? C61 H61C . 0.9800 ? C62 H62A . 0.9800 ? C62 H62B . 0.9800 ? C62 H62C . 0.9800 ? C63 H63A . 0.9800 ? C63 H63B . 0.9800 ? C63 H63C . 0.9800 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C3 H3 Cl1 3_666 1.00 2.61 3.382(3) 134.1 yes C5 H6 Cl2 . 1.00 2.65 3.470(3) 139.8 yes C41 H41A S2 . 0.98 3.01 3.541(3) 115.0 yes C42 H42C S2 . 0.98 2.64 3.195(3) 115.9 yes C63 H63B Cl2 3_756 0.98 2.85 3.666(3) 140.8 yes C63 H63B S2 . 0.98 2.85 3.374(3) 114.4 yes C12 H12A S1 . 0.98 2.67 3.188(3) 113.2 yes C23 H23B Cl1 . 0.98 2.73 3.708(4) 174.9 yes C23 H23B S1 . 0.98 2.84 3.370(3) 115.0 yes C32 H32B S1 . 0.98 2.87 3.467(3) 120.5 yes C22 H22C Pt1 3_666 0.98 2.77 3.691(3) 156.3 yes C51 H51C Pt2 3_756 0.98 2.64 3.475(3) 143.3 yes C32 H32A Cl2 1_465 0.98 2.76 3.716(3) 164.9 yes C43 H43A S1 3_766 0.98 2.98 3.779(3) 139.3 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cl1 Pt1 S1 P1 . . . . 112.78(4) ? Cl1 Pt1 S1 P1 3_666 . . . -67.22(4) ? Cl2 Pt2 S2 P2 . . . . 73.29(5) ? Cl2 Pt2 S2 P2 3_756 . . . -106.71(5) ? Pt1 S1 P1 C3 3_666 . . . 64.50(11) ? Pt1 S1 P1 C3 . . . . 64.50(11) ? Pt1 S1 P1 C2 3_666 . . . -53.88(11) ? Pt1 S1 P1 C2 . . . . -53.88(11) ? Pt1 S1 P1 C1 3_666 . . . -174.95(9) ? Pt1 S1 P1 C1 . . . . -174.95(9) ? Pt2 S2 P2 C5 3_756 . . . -24.15(12) ? Pt2 S2 P2 C5 . . . . -24.15(12) ? Pt2 S2 P2 C6 3_756 . . . 99.77(11) ? Pt2 S2 P2 C6 . . . . 99.77(11) ? Pt2 S2 P2 C4 3_756 . . . -139.04(10) ? Pt2 S2 P2 C4 . . . . -139.04(10) ? C3 P1 C1 C11 . . . . -166.3(2) ? C2 P1 C1 C11 . . . . -44.2(3) ? S1 P1 C1 C11 . . . . 76.2(2) ? C3 P1 C1 C12 . . . . 75.6(2) ? C2 P1 C1 C12 . . . . -162.3(2) ? S1 P1 C1 C12 . . . . -41.9(2) ? C3 P1 C1 C13 . . . . -43.2(2) ? C2 P1 C1 C13 . . . . 78.8(2) ? S1 P1 C1 C13 . . . . -160.78(18) ? C3 P1 C2 C23 . . . . -157.8(2) ? C1 P1 C2 C23 . . . . 77.4(2) ? S1 P1 C2 C23 . . . . -39.1(2) ? C3 P1 C2 C21 . . . . 80.1(3) ? C1 P1 C2 C21 . . . . -44.7(3) ? S1 P1 C2 C21 . . . . -161.3(2) ? C3 P1 C2 C22 . . . . -40.3(2) ? C1 P1 C2 C22 . . . . -165.1(2) ? S1 P1 C2 C22 . . . . 78.4(2) ? C2 P1 C3 C32 . . . . 175.4(2) ? C1 P1 C3 C32 . . . . -60.2(2) ? S1 P1 C3 C32 . . . . 55.1(2) ? C2 P1 C3 C31 . . . . -54.3(3) ? C1 P1 C3 C31 . . . . 70.1(3) ? S1 P1 C3 C31 . . . . -174.7(2) ? C5 P2 C4 C42 . . . . -158.5(2) ? C6 P2 C4 C42 . . . . 77.5(2) ? S2 P2 C4 C42 . . . . -41.1(2) ? C5 P2 C4 C41 . . . . -42.4(2) ? C6 P2 C4 C41 . . . . -166.4(2) ? S2 P2 C4 C41 . . . . 75.0(2) ? C5 P2 C4 C43 . . . . 79.8(2) ? C6 P2 C4 C43 . . . . -44.2(3) ? S2 P2 C4 C43 . . . . -162.85(19) ? C6 P2 C5 C51 . . . . -51.5(3) ? C4 P2 C5 C51 . . . . -176.3(2) ? S2 P2 C5 C51 . . . . 70.9(2) ? C6 P2 C5 C52 . . . . 76.0(3) ? C4 P2 C5 C52 . . . . -48.7(3) ? S2 P2 C5 C52 . . . . -161.6(2) ? C5 P2 C6 C61 . . . . -167.8(2) ? C4 P2 C6 C61 . . . . -46.5(3) ? S2 P2 C6 C61 . . . . 69.0(2) ? C5 P2 C6 C62 . . . . -45.2(3) ? C4 P2 C6 C62 . . . . 76.1(3) ? S2 P2 C6 C62 . . . . -168.44(19) ? C5 P2 C6 C63 . . . . 74.7(2) ? C4 P2 C6 C63 . . . . -164.0(2) ? S2 P2 C6 C63 . . . . -48.5(2) ?