#------------------------------------------------------------------------------ #$Date: 2024-04-27 04:56:53 +0300 (Sat, 27 Apr 2024) $ #$Revision: 291382 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023101.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_2023101 loop_ _publ_author_name 'Upmann, Daniel' 'Bockfeld, Dirk' 'Jones, Peter G.' 'T\^arcoveanu, Eliza' _publ_section_title ; Crystal structures of fourteen halochalcogenylphosphonium tetrahalogenidoaurates(III) ; _journal_coeditor_code YZ2053 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024002780 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '(C11 H25 Cl P Se) [Au Cl4]' _chemical_formula_moiety 'C11 H25 Cl P Se +, Au Cl4 -' _chemical_formula_sum 'C11 H25 Au Cl5 P Se' _chemical_formula_weight 641.46 _chemical_name_systematic ; Bis(tert-butyl)(chloroselanyl)(propan-2-yl)phosphonium tetrachloridoaurate(III) ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 113.582(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 33.7472(6) _cell_length_b 7.79306(8) _cell_length_c 16.2575(3) _cell_measurement_reflns_used 55878 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.8672 _cell_measurement_theta_min 2.2412 _cell_volume 3918.56(14) _computing_cell_refinement ; CrysAlisPro, Version 1.171.35.15 (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlisPro, Version 1.171.35.15 (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlisPro, Version 1.171.35.15 (Rigaku OD, 2015) ; _computing_molecular_graphics ; Bruker XP, Version 5.1 (Bruker, 1998) ; _computing_publication_material ; SHELXL-2019/3 (Sheldrick, 2015) ; _computing_structure_refinement ; SHELXL-2019/3 (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 0.999 _diffrn_measured_fraction_theta_max 0.971 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos' _diffrn_measurement_method '\w scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0577 _diffrn_reflns_av_unetI/netI 0.0191 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 257492 _diffrn_reflns_theta_full 30.000 _diffrn_reflns_theta_max 30.936 _diffrn_reflns_theta_min 2.516 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 10.116 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.30819 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.175 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 2432 _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.125 _refine_diff_density_min -1.203 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 6028 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0276 _refine_ls_R_factor_gt 0.0209 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+12.3178P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0408 _refine_ls_wR_factor_ref 0.0428 _reflns_number_gt 5453 _reflns_number_total 6028 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yz2053.cif _cod_data_source_block 23a _cod_original_cell_volume 3918.54(14) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2023101 _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 0.126 _shelx_estimated_absorpt_t_max 0.688 _shelx_hkl_file ; 0 0 -2 58005.9 2055.42 0 0 -2 55462.0 2036.19 0 0 -2 55896.7 2029.50 0 0 -2 54950.1 2020.39 0 0 2 55964.8 2046.33 0 0 -2 56483.2 2040.98 0 0 2 57282.2 2051.84 0 0 -2 55277.0 2018.93 0 0 2 54527.1 2025.06 0 0 -2 55088.9 2016.07 0 0 2 58504.4 1942.30 0 0 2 55409.5 2027.90 0 0 -2 56284.3 2035.33 0 0 2 56273.8 2042.81 0 0 -2 58967.9 1904.46 0 0 -2 57483.6 2039.58 0 0 -2 54860.4 2020.15 0 0 -2 56046.1 2043.69 0 0 2 53428.3 2014.77 0 0 -2 55762.8 2034.17 0 0 2 60940.9 2086.74 0 0 2 57248.9 1907.31 0 0 -2 57211.4 2086.80 0 0 -2 58022.5 2057.86 0 0 2 55722.1 2027.78 0 0 -2 57144.4 2048.10 0 0 -2 59482.2 1968.49 0 0 -2 65813.8 2006.79 0 0 2 56012.7 2049.81 0 0 2 62176.1 1991.47 0 0 2 56814.2 2050.62 0 0 -2 55001.9 2047.37 0 0 2 63196.0 1786.60 0 0 2 62000.5 1974.89 0 0 -2 57869.1 2058.49 0 0 -2 54763.5 2016.45 0 0 -2 56312.3 2036.43 0 0 2 56478.8 2046.78 0 0 2 54980.2 2028.16 0 0 -2 58671.4 1939.22 0 0 2 54388.3 2006.30 0 0 2 54700.1 2030.38 0 0 2 62078.2 1962.31 0 0 3 404.801 297.032 0 0 -3 196.864 242.637 0 0 -3-159.865 223.371 0 0 -3 380.130 334.022 0 0 3 20.6391 269.178 0 0 3 30.2505 267.536 0 0 -3 213.107 230.623 0 0 3 392.783 284.549 0 0 -3-83.7576 219.920 0 0 -3 85.9396 268.306 0 0 3-171.570 258.712 0 0 -3 226.930 292.459 0 0 3 639.372 367.519 0 0 3-41.9811 324.935 0 0 3 288.689 240.268 0 0 3 335.530 151.267 0 0 3 144.883 182.794 0 0 3 253.954 327.145 0 0 -3 36.2231 250.018 0 0 3-148.485 160.558 0 0 -3 418.699 234.756 0 0 -3-291.619 342.967 0 0 -3 301.720 272.436 0 0 -3 91.3665 216.728 0 0 -3 209.704 207.787 0 0 3 27.5447 280.582 0 0 -3-272.544 250.846 0 0 -3-102.339 291.943 0 0 -3 190.969 164.114 0 0 -3-10.8650 123.558 0 0 3-100.574 270.795 0 0 3-16.8328 243.422 0 0 3 24.8208 177.818 0 0 -3 66.2304 248.143 0 0 3-210.116 196.242 0 0 3 46.3313 211.615 0 0 -3-119.140 256.840 0 0 -3-30.4784 162.226 0 0 -3-484.457 358.557 0 0 3 231.433 259.366 0 0 -3-142.140 226.228 0 0 3 358.118 329.554 0 0 3 39.5244 265.630 0 0 -3 158.845 222.139 0 0 3 136.127 297.593 0 0 3-250.932 279.736 0 0 3-135.481 308.882 0 0 3-185.595 293.060 0 0 -3-244.789 281.924 0 0 -3-182.883 245.148 0 0 3-242.722 253.084 0 0 3-63.2679 150.699 0 0 3 89.9329 257.190 0 0 -3 86.2638 237.944 0 0 3 410.224 290.028 0 0 -3 145.338 229.780 0 0 -3 86.7265 151.942 0 0 -3-25.6069 260.252 0 0 3 113.821 170.085 0 0 -3 86.8318 229.642 0 0 -3 203.618 228.650 0 0 3-240.082 316.642 0 0 3-142.595 243.760 0 0 -3 382.976 292.186 0 0 3 87.4530 241.150 0 0 -3 146.409 210.834 0 0 -3-111.266 243.471 0 0 4 397750. 10367.5 0 0 4 402900. 10311.7 0 0 -4 401807. 10326.1 0 0 4 397633. 10375.2 0 0 -4 426220. 10183.9 0 0 4 399916. 10441.2 0 0 -4 395079. 10311.3 0 0 -4 424499. 9497.78 0 0 4 406668. 10392.6 0 0 -4 417330. 10517.2 0 0 4 403230. 10422.9 0 0 4 400769. 10381.9 0 0 4 421727. 9467.91 0 0 -4 401613. 10394.6 0 0 4 399639. 10355.1 0 0 -4 381872. 9923.74 0 0 -4 412549. 10066.4 0 0 4 394269. 10037.9 0 0 -4 409304. 10386.7 0 0 4 398120. 10352.6 0 0 4 398232. 10367.7 0 0 -4 402978. 10372.5 0 0 -4 407132. 9580.15 0 0 -4 407952. 10348.9 0 0 -4 398825. 10079.9 0 0 -4 432675. 9688.02 0 0 -4 402549. 10336.0 0 0 -4 421164. 10446.5 0 0 4 413840. 10448.0 0 0 -4 394721. 10304.8 0 0 -4 394509. 10292.3 0 0 4 384552. 9987.51 0 0 -4 395014. 10312.7 0 0 4 402842. 10400.7 0 0 4 402220. 10107.6 0 0 4 401958. 10372.5 0 0 4 401100. 10367.2 0 0 -4 433568. 10207.0 0 0 4 391236. 10285.7 0 0 4 400723. 9606.98 0 0 4 399362. 10350.7 0 0 -4 407529. 10342.3 0 0 -4 406287. 10349.4 0 0 -4 381586. 10049.6 0 0 -4 415464. 10428.0 0 0 4 397362. 10298.3 0 0 4 397835. 10083.3 0 0 -4 379274. 10250.7 0 0 4 392371. 9821.37 0 0 4 405117. 10333.1 0 0 -4 409672. 10362.4 0 0 4 407798. 10428.5 0 0 -4 415413. 10375.8 0 0 4 403475. 10096.2 0 0 4 411842. 10400.7 0 0 4 387233. 10267.4 0 0 -4 402116. 10362.0 0 0 4 399001. 10299.3 0 0 -4 407274. 10350.0 0 0 -4 392392. 9301.76 0 0 4 416832. 10433.3 0 0 4 407770. 10499.9 0 0 -4 414473. 10391.4 0 0 -4 411107. 10487.4 0 0 4 415393. 10463.7 0 0 4 402612. 9373.67 0 0 -4 410701. 10414.9 0 0 -4 416448. 10407.0 0 0 5 522.294 428.305 0 0 -5 366.842 477.164 0 0 5 446.923 334.091 0 0 5 371.026 387.924 0 0 -5 286.428 363.144 0 0 5-405.891 432.798 0 0 -5 232.738 419.530 0 0 5-206.721 205.354 0 0 -5-22.0819 343.660 0 0 -5-225.938 430.162 0 0 5 88.5431 354.777 0 0 5 392.896 486.657 0 0 5-540.012 558.214 0 0 5 171.045 355.047 0 0 5 73.4103 368.670 0 0 -5 545.609 441.865 0 0 -5-37.0515 281.286 0 0 5-18.6188 419.572 0 0 5 353.585 465.253 0 0 -5 450.644 516.144 0 0 -5-97.5074 322.827 0 0 5 297.243 260.560 0 0 5-303.861 332.204 0 0 -5-100.352 219.029 0 0 -5 207.178 262.874 0 0 5-406.318 395.482 0 0 -5 321.141 279.930 0 0 -5-149.869 267.238 0 0 -5-89.7516 384.393 0 0 5-222.761 442.404 0 0 -5 25.4436 376.602 0 0 5 16.4981 235.728 0 0 5 683.649 513.028 0 0 -5 183.639 356.476 0 0 -5-101.301 168.428 0 0 -5 8.41407 370.217 0 0 5 379.245 379.366 0 0 5 146.066 472.729 0 0 5 156.803 173.450 0 0 5-23.6778 383.162 0 0 -6 3315.35 702.236 0 0 6 5260.47 958.655 0 0 6 6090.69 931.723 0 0 6 5450.79 1009.80 0 0 -6 6375.96 1025.98 0 0 -6 4052.92 755.082 0 0 -6 3903.18 825.850 0 0 6 6804.84 1046.28 0 0 6 4696.18 941.966 0 0 6 4060.79 538.779 0 0 6 3410.03 837.527 0 0 -6 5906.55 979.067 0 0 -6 5728.40 937.928 0 0 6 6246.56 1052.42 0 0 -6 5036.02 585.082 0 0 6 4302.50 761.862 0 0 6 5214.92 934.707 0 0 6 3615.34 849.507 0 0 -6 2704.72 679.143 0 0 6 5469.86 944.675 0 0 6 2813.69 629.866 0 0 6 4141.30 857.763 0 0 -6 5379.41 667.698 0 0 -6 5071.22 913.129 0 0 6 4560.99 861.724 0 0 -6 5570.73 924.490 0 0 -6 3450.85 684.522 0 0 -6 5374.04 939.609 0 0 6 5858.71 1035.17 0 0 -6 3973.11 618.190 0 0 6 4570.77 732.100 0 0 6 4659.95 606.891 0 0 -6 4267.24 908.405 0 0 -6 4135.14 720.875 0 0 6 4591.96 883.245 0 0 -6 4440.30 645.950 0 0 -6 4746.84 950.201 0 0 6 5019.29 968.812 0 0 6 3578.23 574.228 0 0 6 4912.18 994.114 0 0 7-40.1418 560.547 0 0 7-107.682 438.073 0 0 -7-407.136 436.955 0 0 7-262.750 537.085 0 0 7-189.280 577.927 0 0 -7-11.3256 206.482 0 0 -7 249.927 295.240 0 0 7 13.0329 662.060 0 0 -7-71.8320 461.102 0 0 7 70.0087 432.437 0 0 -7 77.7673 416.829 0 0 7 60.9954 157.719 0 0 7 186.140 530.871 0 0 -7 262.676 398.291 0 0 7 270.677 476.088 0 0 7-55.3515 371.164 0 0 7-44.9804 552.442 0 0 -7-149.991 473.920 0 0 -7-12.9622 415.066 0 0 7 330.308 538.238 0 0 -7-474.216 568.221 0 0 7 136.002 521.948 0 0 -7 229.927 287.052 0 0 -7-73.6293 280.789 0 0 -7 88.3210 364.219 0 0 7 300.391 265.610 0 0 7-176.945 386.822 0 0 -7 174.109 411.623 0 0 7-113.813 446.643 0 0 -7-104.288 402.722 0 0 7-334.476 650.718 0 0 7 74.8117 477.502 0 0 -7-64.1596 568.663 0 0 7 139.673 189.280 0 0 -7-99.2590 499.616 0 0 7 116.911 557.755 0 0 7 216.181 529.956 0 0 -7 216.169 397.933 0 0 8 405350. 10422.9 0 0 8 435961. 12444.2 0 0 -8 427876. 12265.2 0 0 -8 440155. 12238.7 0 0 8 443061. 12417.0 0 0 8 388364. 11844.8 0 0 -8 432861. 11936.6 0 0 8 422250. 12147.7 0 0 8 435939. 12320.4 0 0 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608.997 0 0 9 278.030 501.990 0 0 9 1846.98 855.808 0 0 -9 557.947 548.432 0 0 -9-153.965 529.492 0 0 9 135.094 435.151 0 0 9 1257.90 776.552 0 0 -9 110.501 545.911 0 0 9 31.5346 435.183 0 0 -9-533.472 566.746 0 0 -9 116.044 497.735 0 0 9 664.003 537.391 0 0 -9 519.986 566.110 0 0 -9 80.2460 509.782 0 0 9 479.844 606.352 0 0 9-79.3551 421.851 0 0 -9 92.4964 469.470 0 0 10 15974.1 1902.76 0 0 -10 9580.05 1477.05 0 0 10 15969.8 1719.64 0 0 10 15615.6 1855.36 0 0 -10 13117.8 1748.18 0 0 10 13945.7 1834.07 0 0 10 10198.3 1366.80 0 0 10 13522.2 1837.84 0 0 10 10021.3 1576.13 0 0 10 14266.8 1890.11 0 0 10 13936.5 1858.21 0 0 10 13056.1 1753.27 0 0 10 14710.0 1844.72 0 0 -10 12281.8 1556.76 0 0 10 12546.2 1667.64 0 0 -10 12483.5 1657.19 0 0 -10 12759.0 1687.40 0 0 -10 11968.8 1350.13 0 0 -10 9031.45 1447.31 0 0 -10 16137.0 1873.85 0 0 -10 10167.6 1560.48 0 0 -10 11283.6 1575.29 0 0 10 13662.3 1812.36 0 0 -10 13269.2 1758.65 0 0 -10 14048.6 1767.60 0 0 -10 10198.5 1242.12 0 0 10 11006.6 1602.40 0 0 10 13329.8 1660.72 0 0 -10 14487.2 1842.17 0 0 10 14432.0 1824.31 0 0 -10 12019.5 1674.86 0 0 10 12779.9 1710.54 0 0 10 12652.9 1823.26 0 0 11 17.3387 638.908 0 0 11 349.414 433.287 0 0 11-615.050 624.162 0 0 -11-250.480 492.530 0 0 11 650.686 614.780 0 0 11 153.519 576.506 0 0 11 368.397 452.237 0 0 11-433.408 660.611 0 0 -11-329.925 674.300 0 0 11-732.264 585.088 0 0 -11 40.4703 413.160 0 0 -11-221.395 500.007 0 0 -11-333.938 498.676 0 0 -11-172.593 605.529 0 0 -11 198.715 572.448 0 0 -11 793.401 687.137 0 0 -11 315.259 609.668 0 0 -11-238.059 410.557 0 0 11 1052.27 755.478 0 0 11-565.285 773.692 0 0 11-140.697 663.114 0 0 11 955.531 845.759 0 0 -11 233.469 524.736 0 0 11 36.5443 719.171 0 0 11-844.533 818.492 0 0 11 289.259 728.051 0 0 11-388.958 682.530 0 0 -11 10.1425 554.017 0 0 11-140.125 582.335 0 0 -11 585.882 591.212 0 0 11-61.7169 652.450 0 0 -11-285.286 590.549 0 0 -11 42.3882 501.945 0 0 11 801.517 661.766 0 0 -11-210.934 566.560 0 0 12 165289. 7123.00 0 0 -12 166751. 6991.08 0 0 12 161467. 7040.91 0 0 12 167687. 7142.76 0 0 -12 155112. 6785.80 0 0 -12 162562. 6946.72 0 0 12 170716. 6830.04 0 0 12 159827. 6900.05 0 0 -12 163663. 6982.51 0 0 -12 168085. 6772.00 0 0 12 162474. 7077.33 0 0 12 160218. 6949.36 0 0 12 148600. 6829.51 0 0 12 155831. 6872.12 0 0 -12 160445. 6972.18 0 0 12 129503. 6623.11 0 0 -12 171257. 7145.99 0 0 12 166791. 7127.16 0 0 -12 139571. 5808.69 0 0 12 157293. 7032.74 0 0 -12 175202. 7229.73 0 0 -12 156256. 6859.43 0 0 12 154812. 6822.02 0 0 -12 169427. 7125.57 0 0 12 158539. 7102.61 0 0 12 167719. 7238.61 0 0 -12 151818. 5957.19 0 0 -12 150498. 6775.41 0 0 -12 161163. 6932.08 0 0 12 158430. 6813.50 0 0 12 155312. 7132.09 0 0 12 165996. 7014.04 0 0 -12 145702. 6882.82 0 0 12 153449. 6262.82 0 0 13 216.993 718.470 0 0 13 795.167 948.498 0 0 -13 713.753 740.568 0 0 -13 411.078 668.449 0 0 13 388.699 839.110 0 0 -13-301.570 852.884 0 0 13 1330.95 839.955 0 0 13 197.155 569.069 0 0 -13-8.10666 387.592 0 0 -13 1041.04 707.677 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46 -2 -7-843.088 851.688 -46 2 7-1408.15 1345.04 46 -2 -7 937.122 889.952 46 -2 -6 360.317 833.676 -46 2 6-1028.56 1240.64 46 -2 -6 1435.52 1123.98 -46 -2 6 331.858 623.833 46 -2 -5 1046.92 923.752 46 -2 -5 50.9976 680.915 -46 -2 5 604.887 567.130 -46 -2 4 36099.2 4417.03 46 2 -4 34540.0 4182.95 -46 -2 4 33794.7 3525.23 -47 1 13 17697.2 2682.95 -47 1 12 9829.80 2023.68 -47 1 11 7231.59 1761.59 -47 -1 10 9739.25 2166.64 -47 1 10 13451.5 2400.71 -47 -1 9 6682.10 1746.80 -47 1 9 9287.71 2035.53 -47 1 8 413.802 811.747 -47 -1 8 131.519 1048.80 -47 1 8 2739.32 1165.10 -47 1 7 10974.4 2401.15 -47 -1 7 10540.3 2214.98 -47 -1 6 2751.47 1340.72 47 -1 -5 8356.67 1828.66 -47 -1 5 1923.19 953.411 -47 -1 4 11531.8 2149.07 -48 0 10 1744.74 1003.04 -48 0 9 1022.08 1044.79 -48 0 9-847.506 867.391 -48 0 8 18502.8 2921.05 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 1693 _shelx_res_file ; TITL Otto in C2/c shelx.res created by SHELXL-2019/3 at 08:14:42 on 08-Mar-2024 CELL 0.71073 33.747170 7.793064 16.257490 90.0000 113.5824 90.0000 ZERR 8.00 0.0006 0.00008 0.0003 0.0000 0.003 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H P CL SE AU UNIT 88 200 8 40 8 8 FMAP 2 PLAN 10 L.S. 6 SIZE 0.35 0.2 0.04 TEMP -173 BOND $H ACTA 60 CONF 2.3 HTAB C3 AU2 HTAB C3 CL6 HTAB C13 SE1 HTAB C23 CL1 HTAB C31 CL1 EQIV $1 0.5-x,0.5+y,0.5-z HTAB C23 CL6_$1 EQIV $2 0.5-x,-0.5+y,0.5-z HTAB C21 CL6_$2 EQIV $3 x,2-y,-0.5+z HTAB C13 CL3_$3 EQIV $4 1-x,2-y,1-z HTAB C22 CL2_$4 EQIV $5 1-x,1-y,1-z HTAB C13 CL4_$5 BIND SE1 CL2 EQIV $6 1-x,y,1.5-z RTAB CONT AU1 CL1_$6 RTAB CONT SE1 CL4_$6 EQIV $7 x,1+y,z RTAB CONT CL3 CL4_$7 RTAB CONT CL2 CL2_$4 RTAB TORS Se1 Cl2 Au1 Cl3 RTAB TORS Se1 Cl2 Au1 Cl4 WGHT 0.016500 12.317801 FVAR 0.85726 P1 3 0.375290 0.607481 0.400974 11.00000 0.01161 0.01109 = 0.01028 -0.00012 0.00407 -0.00052 SE1 5 0.425552 0.769897 0.506332 11.00000 0.01531 0.02074 = 0.01544 -0.00587 0.00247 -0.00326 CL1 4 0.385509 0.903863 0.561393 11.00000 0.03161 0.02795 = 0.02276 -0.00932 0.01119 0.00202 C2 1 0.346258 0.748448 0.301509 11.00000 0.01574 0.01293 = 0.01198 0.00224 0.00385 -0.00066 C1 1 0.411212 0.439058 0.385877 11.00000 0.01219 0.01519 = 0.01485 0.00002 0.00632 0.00198 C3 1 0.336190 0.524985 0.444122 11.00000 0.01427 0.01515 = 0.01343 0.00243 0.00740 0.00008 AFIX 13 H3 2 0.315469 0.621002 0.437455 11.00000 -1.20000 AFIX 0 C23 1 0.331169 0.909154 0.335584 11.00000 0.02385 0.01285 = 0.02030 0.00292 0.00669 0.00297 AFIX 137 H23A 2 0.314377 0.982549 0.284553 11.00000 -1.50000 H23B 2 0.356412 0.972529 0.376659 11.00000 -1.50000 H23C 2 0.313092 0.874894 0.367276 11.00000 -1.50000 AFIX 0 C21 1 0.306545 0.659855 0.231599 11.00000 0.01613 0.01677 = 0.01342 0.00049 0.00170 -0.00125 AFIX 137 H21A 2 0.294574 0.731319 0.177595 11.00000 -1.50000 H21B 2 0.284670 0.643492 0.256332 11.00000 -1.50000 H21C 2 0.314980 0.548066 0.216138 11.00000 -1.50000 AFIX 0 C22 1 0.377087 0.805538 0.258262 11.00000 0.02286 0.02039 = 0.01885 0.00462 0.00978 -0.00335 AFIX 137 H22A 2 0.385158 0.705974 0.231496 11.00000 -1.50000 H22B 2 0.403128 0.856211 0.304167 11.00000 -1.50000 H22C 2 0.362643 0.890849 0.211536 11.00000 -1.50000 AFIX 0 C11 1 0.424084 0.311441 0.464877 11.00000 0.01868 0.01868 = 0.01844 0.00465 0.00746 0.00667 AFIX 137 H11A 2 0.445045 0.228858 0.460457 11.00000 -1.50000 H11B 2 0.398317 0.250180 0.462671 11.00000 -1.50000 H11C 2 0.437065 0.374233 0.521677 11.00000 -1.50000 AFIX 0 C12 1 0.388492 0.342611 0.296885 11.00000 0.02132 0.01733 = 0.01856 -0.00415 0.00870 0.00161 AFIX 137 H12A 2 0.407547 0.251957 0.291947 11.00000 -1.50000 H12B 2 0.381773 0.422950 0.246727 11.00000 -1.50000 H12C 2 0.361655 0.291381 0.295193 11.00000 -1.50000 AFIX 0 C13 1 0.452602 0.524581 0.386979 11.00000 0.01303 0.02629 = 0.02409 -0.00107 0.00963 -0.00068 AFIX 137 H13A 2 0.467873 0.581618 0.444851 11.00000 -1.50000 H13B 2 0.444862 0.609482 0.338592 11.00000 -1.50000 H13C 2 0.471389 0.437022 0.378194 11.00000 -1.50000 AFIX 0 C32 1 0.308760 0.374801 0.389306 11.00000 0.01833 0.01637 = 0.02438 -0.00022 0.01027 -0.00360 AFIX 137 H32A 2 0.326583 0.270978 0.401435 11.00000 -1.50000 H32B 2 0.297854 0.402248 0.325203 11.00000 -1.50000 H32C 2 0.284348 0.355387 0.406317 11.00000 -1.50000 AFIX 0 C31 1 0.355447 0.477751 0.544454 11.00000 0.02664 0.02893 = 0.01557 0.00465 0.01163 -0.00063 AFIX 137 H31A 2 0.332039 0.463082 0.565031 11.00000 -1.50000 H31B 2 0.374783 0.569670 0.578924 11.00000 -1.50000 H31C 2 0.371774 0.370435 0.553273 11.00000 -1.50000 AFIX 0 AU1 6 0.500000 1.010518 0.750000 10.50000 0.01365 0.00993 = 0.02032 0.00000 0.00996 0.00000 CL2 4 0.510559 1.010879 0.619768 11.00000 0.01957 0.01764 = 0.01994 -0.00044 0.01085 -0.00351 CL3 4 0.490103 1.299467 0.733499 10.50000 0.06501 0.01130 = 0.04774 0.00326 0.04626 0.00451 CL4 4 0.505370 0.720257 0.754768 10.50000 0.03959 0.01104 = 0.02128 0.00060 0.01357 0.00373 AU2 6 0.250000 0.750000 0.500000 10.50000 0.01106 0.01076 = 0.01175 0.00043 0.00433 0.00169 CL5 4 0.270353 1.025845 0.491263 11.00000 0.02656 0.01341 = 0.02441 0.00048 0.01150 -0.00308 CL6 4 0.226113 0.720365 0.348676 11.00000 0.02521 0.02053 = 0.01244 -0.00034 0.00459 0.00389 HKLF 4 REM Otto in C2/c REM wR2 = 0.0428, GooF = S = 1.108, Restrained GooF = 1.108 for all data REM R1 = 0.0209 for 5453 Fo > 4sig(Fo) and 0.0276 for all 6028 data REM 191 parameters refined using 0 restraints END WGHT 0.0165 12.3045 REM Highest difference peak 1.125, deepest hole -1.203, 1-sigma level 0.146 Q1 1 0.2331 0.7773 0.4509 11.00000 0.05 1.12 Q2 1 0.4841 1.0499 0.7027 11.00000 0.05 1.09 Q3 1 0.5000 1.4861 0.7500 10.50000 0.05 1.04 Q4 1 0.2731 0.7522 0.4820 11.00000 0.05 0.94 Q5 1 0.4784 1.0035 0.7763 11.00000 0.05 0.86 Q6 1 0.2013 0.7202 0.3503 11.00000 0.05 0.73 Q7 1 0.4103 0.7553 0.4516 11.00000 0.05 0.72 Q8 1 0.4426 0.7683 0.5527 11.00000 0.05 0.64 Q9 1 0.4007 0.6844 0.4474 11.00000 0.05 0.63 Q10 1 0.2655 0.8769 0.4931 11.00000 0.05 0.63 ; _shelx_res_checksum 19933 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 P P1 0.37529(2) 0.60748(7) 0.40097(4) 0.01109(11) Uani d 1 . . Se Se1 0.42555(2) 0.76990(3) 0.50633(2) 0.01833(5) Uani d 1 . . Cl Cl1 0.38551(2) 0.90386(9) 0.56139(4) 0.02734(14) Uani d 1 . . C C2 0.34626(8) 0.7484(3) 0.30151(15) 0.0141(4) Uani d 1 . . C C1 0.41121(8) 0.4391(3) 0.38588(15) 0.0138(4) Uani d 1 . . C C3 0.33619(8) 0.5250(3) 0.44412(15) 0.0137(4) Uani d 1 . . H H3 0.315469 0.621002 0.437455 0.016 Uiso calc 1 . . C C23 0.33117(9) 0.9092(3) 0.33558(17) 0.0197(5) Uani d 1 . . H H23A 0.314377 0.982549 0.284553 0.030 Uiso calc 1 . . H H23B 0.356412 0.972528 0.376659 0.030 Uiso calc 1 . . H H23C 0.313092 0.874894 0.367276 0.030 Uiso calc 1 . . C C21 0.30654(8) 0.6599(3) 0.23160(16) 0.0168(5) Uani d 1 . . H H21A 0.294574 0.731319 0.177595 0.025 Uiso calc 1 . . H H21B 0.284670 0.643492 0.256332 0.025 Uiso calc 1 . . H H21C 0.314980 0.548066 0.216138 0.025 Uiso calc 1 . . C C22 0.37709(9) 0.8055(3) 0.25826(17) 0.0202(5) Uani d 1 . . H H22A 0.385158 0.705974 0.231496 0.030 Uiso calc 1 . . H H22B 0.403128 0.856211 0.304167 0.030 Uiso calc 1 . . H H22C 0.362643 0.890849 0.211536 0.030 Uiso calc 1 . . C C11 0.42408(8) 0.3114(3) 0.46488(17) 0.0186(5) Uani d 1 . . H H11A 0.445045 0.228858 0.460457 0.028 Uiso calc 1 . . H H11B 0.398317 0.250180 0.462671 0.028 Uiso calc 1 . . H H11C 0.437065 0.374233 0.521677 0.028 Uiso calc 1 . . C C12 0.38849(8) 0.3426(3) 0.29689(17) 0.0188(5) Uani d 1 . . H H12A 0.407547 0.251957 0.291947 0.028 Uiso calc 1 . . H H12B 0.381773 0.422950 0.246727 0.028 Uiso calc 1 . . H H12C 0.361655 0.291381 0.295193 0.028 Uiso calc 1 . . C C13 0.45260(8) 0.5246(3) 0.38698(18) 0.0204(5) Uani d 1 . . H H13A 0.467873 0.581618 0.444851 0.031 Uiso calc 1 . . H H13B 0.444862 0.609482 0.338592 0.031 Uiso calc 1 . . H H13C 0.471389 0.437022 0.378194 0.031 Uiso calc 1 . . C C32 0.30876(8) 0.3748(3) 0.38931(18) 0.0191(5) Uani d 1 . . H H32A 0.326583 0.270978 0.401435 0.029 Uiso calc 1 . . H H32B 0.297854 0.402248 0.325203 0.029 Uiso calc 1 . . H H32C 0.284348 0.355387 0.406317 0.029 Uiso calc 1 . . C C31 0.35545(9) 0.4778(4) 0.54445(17) 0.0227(5) Uani d 1 . . H H31A 0.332039 0.463082 0.565031 0.034 Uiso calc 1 . . H H31B 0.374783 0.569670 0.578924 0.034 Uiso calc 1 . . H H31C 0.371774 0.370435 0.553273 0.034 Uiso calc 1 . . Au Au1 0.500000 1.01052(2) 0.750000 0.01363(3) Uani d 1 . . Cl Cl2 0.51056(2) 1.01088(7) 0.61977(4) 0.01812(11) Uani d 1 . . Cl Cl3 0.49010(7) 1.29947(15) 0.73350(16) 0.0338(6) Uani d 0.5 . . Cl Cl4 0.5054(3) 0.72026(14) 0.7548(10) 0.0235(13) Uani d 0.5 . . Au Au2 0.250000 0.750000 0.500000 0.01126(3) Uani d 1 . . Cl Cl5 0.27035(2) 1.02584(7) 0.49126(4) 0.02105(12) Uani d 1 . . Cl Cl6 0.22611(2) 0.72036(8) 0.34868(4) 0.02033(12) Uani d 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 P1 0.0116(3) 0.0111(2) 0.0103(2) -0.00052(19) 0.0041(2) -0.00012(19) Se1 0.01531(12) 0.02074(11) 0.01544(11) -0.00326(9) 0.00247(9) -0.00587(9) Cl1 0.0316(4) 0.0280(3) 0.0228(3) 0.0020(3) 0.0112(3) -0.0093(2) C2 0.0157(11) 0.0129(10) 0.0120(10) -0.0007(8) 0.0039(9) 0.0022(8) C1 0.0122(11) 0.0152(10) 0.0149(10) 0.0020(8) 0.0063(9) 0.0000(8) C3 0.0143(11) 0.0151(10) 0.0134(10) 0.0001(8) 0.0074(9) 0.0024(8) C23 0.0239(13) 0.0129(10) 0.0203(12) 0.0030(9) 0.0067(10) 0.0029(9) C21 0.0161(12) 0.0168(10) 0.0134(10) -0.0013(9) 0.0017(9) 0.0005(8) C22 0.0229(13) 0.0204(11) 0.0188(11) -0.0034(10) 0.0098(10) 0.0046(9) C11 0.0187(12) 0.0187(11) 0.0184(11) 0.0067(9) 0.0075(10) 0.0047(9) C12 0.0213(13) 0.0173(11) 0.0186(11) 0.0016(9) 0.0087(10) -0.0042(9) C13 0.0130(11) 0.0263(12) 0.0241(12) -0.0007(9) 0.0096(10) -0.0011(10) C32 0.0183(12) 0.0164(11) 0.0244(12) -0.0036(9) 0.0103(10) -0.0002(9) C31 0.0266(14) 0.0289(13) 0.0156(11) -0.0006(11) 0.0116(10) 0.0047(10) Au1 0.01365(6) 0.00993(5) 0.02032(6) 0.000 0.00996(5) 0.000 Cl2 0.0196(3) 0.0176(2) 0.0199(3) -0.0035(2) 0.0108(2) -0.0004(2) Cl3 0.065(2) 0.0113(4) 0.0477(18) 0.0045(6) 0.0463(14) 0.0033(5) Cl4 0.040(4) 0.0110(4) 0.021(2) 0.0037(7) 0.014(3) 0.0006(9) Au2 0.01106(6) 0.01076(5) 0.01175(5) 0.00169(4) 0.00433(4) 0.00043(4) Cl5 0.0266(3) 0.0134(2) 0.0244(3) -0.0031(2) 0.0115(2) 0.0005(2) Cl6 0.0252(3) 0.0205(3) 0.0124(2) 0.0039(2) 0.0046(2) -0.0003(2) 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' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Au Au -2.0133 8.8022 '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 C3 P1 C1 . . 113.98(11) ? C3 P1 C2 . . 109.06(11) ? C1 P1 C2 . . 116.17(11) ? C3 P1 Se1 . . 110.03(8) ? C1 P1 Se1 . . 99.42(8) ? C2 P1 Se1 . . 107.51(7) ? Cl1 Se1 P1 . . 100.40(3) y Cl1 Se1 Cl2 . . 92.37(2) ? P1 Se1 Cl2 . . 164.50(2) ? C21 C2 C22 . . 110.0(2) ? C21 C2 C23 . . 108.5(2) ? C22 C2 C23 . . 108.17(19) ? C21 C2 P1 . . 112.10(15) ? C22 C2 P1 . . 110.40(17) ? C23 C2 P1 . . 107.51(16) ? C12 C1 C13 . . 109.3(2) ? C12 C1 C11 . . 109.7(2) ? C13 C1 C11 . . 108.5(2) ? C12 C1 P1 . . 111.22(16) ? C13 C1 P1 . . 109.11(16) ? C11 C1 P1 . . 108.96(16) ? C32 C3 C31 . . 109.5(2) ? C32 C3 P1 . . 113.73(17) ? C31 C3 P1 . . 115.10(17) ? C32 C3 H3 . . 105.9 ? C31 C3 H3 . . 105.9 ? P1 C3 H3 . . 105.9 ? 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 ? 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 ? 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 ? 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 ? 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 ? Cl4 Au1 Cl4 2_656 . 8.4(4) ? Cl4 Au1 Cl3 2_656 2_656 175.2(3) ? Cl4 Au1 Cl3 . 2_656 167.6(2) ? Cl4 Au1 Cl3 2_656 . 167.6(2) ? Cl4 Au1 Cl3 . . 175.2(3) ? Cl3 Au1 Cl3 2_656 . 16.89(9) ? Cl4 Au1 Cl2 2_656 . 90.5(4) ? Cl4 Au1 Cl2 . . 89.6(4) ? Cl3 Au1 Cl2 2_656 . 92.19(8) ? Cl3 Au1 Cl2 . . 87.68(8) ? Cl4 Au1 Cl2 2_656 2_656 89.6(4) ? Cl4 Au1 Cl2 . 2_656 90.5(4) ? Cl3 Au1 Cl2 2_656 2_656 87.67(8) ? Cl3 Au1 Cl2 . 2_656 92.18(8) ? Cl2 Au1 Cl2 . 2_656 179.86(3) ? Au1 Cl2 Se1 . . 95.398(19) ? Cl3 Cl3 Au1 2_656 . 81.55(5) ? Cl4 Cl4 Au1 2_656 . 85.8(2) ? Cl6 Au2 Cl6 7_566 . 180.00(3) ? Cl6 Au2 Cl5 7_566 . 89.22(2) ? Cl6 Au2 Cl5 . . 90.78(2) ? Cl6 Au2 Cl5 7_566 7_566 90.78(2) ? Cl6 Au2 Cl5 . 7_566 89.22(2) ? Cl5 Au2 Cl5 . 7_566 180.0 ? 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 P1 C3 . 1.840(2) ? P1 C1 . 1.868(2) ? P1 C2 . 1.875(2) ? P1 Se1 . 2.2557(6) y Se1 Cl1 . 2.1645(7) y Se1 Cl2 . 3.3052(6) ? C2 C21 . 1.532(3) ? C2 C22 . 1.536(4) ? C2 C23 . 1.536(3) ? C1 C12 . 1.536(3) ? C1 C13 . 1.541(3) ? C1 C11 . 1.543(3) ? C3 C32 . 1.537(3) ? C3 C31 . 1.540(3) ? C3 H3 . 1.0000 ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 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 ? 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 ? C32 H32A . 0.9800 ? C32 H32B . 0.9800 ? C32 H32C . 0.9800 ? C31 H31A . 0.9800 ? C31 H31B . 0.9800 ? C31 H31C . 0.9800 ? Au1 Cl4 2_656 2.2681(13) ? Au1 Cl4 . 2.2681(13) y Au1 Cl3 2_656 2.2765(12) ? Au1 Cl3 . 2.2765(12) y Au1 Cl2 . 2.2833(6) y Au1 Cl2 2_656 2.2833(6) ? Cl3 Cl3 2_656 0.669(4) ? Cl4 Cl4 2_656 0.332(17) ? Au2 Cl6 7_566 2.2734(6) ? Au2 Cl6 . 2.2735(6) y Au2 Cl5 . 2.2784(6) y Au2 Cl5 7_566 2.2785(6) ? 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 Au2 . 1.00 2.95 3.805(2) 143.5 yes C3 H3 Cl6 . 1.00 2.88 3.730(2) 143.3 yes C13 H13A Se1 . 0.98 2.52 3.110(3) 118.8 yes C23 H23B Cl1 . 0.98 2.81 3.385(3) 117.9 yes C31 H31B Cl1 . 0.98 2.66 3.451(3) 137.9 yes C23 H23A Cl6 4 0.98 2.76 3.736(2) 173.1 yes C21 H21C Cl6 4_545 0.98 2.90 3.674(2) 137.0 yes C13 H13B Cl3 6_575 0.98 2.80 3.498(4) 128.7 yes C22 H22B Cl2 5_676 0.98 2.86 3.787(3) 157.2 yes C13 H13C Cl4 5_666 0.98 2.85 3.685(15) 143.1 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 C3 P1 Se1 Cl1 . . . . -39.56(8) ? C1 P1 Se1 Cl1 . . . . -159.50(8) y C2 P1 Se1 Cl1 . . . . 79.09(9) ? C3 P1 Se1 Cl2 . . . . 175.48(10) ? C1 P1 Se1 Cl2 . . . . 55.54(11) ? C2 P1 Se1 Cl2 . . . . -65.86(12) ? C3 P1 C2 C21 . . . . -51.5(2) ? C1 P1 C2 C21 . . . . 79.0(2) ? Se1 P1 C2 C21 . . . . -170.76(15) ? C3 P1 C2 C22 . . . . -174.55(16) ? C1 P1 C2 C22 . . . . -44.1(2) ? Se1 P1 C2 C22 . . . . 66.17(17) ? C3 P1 C2 C23 . . . . 67.66(18) ? C1 P1 C2 C23 . . . . -161.87(16) ? Se1 P1 C2 C23 . . . . -51.61(18) ? C3 P1 C1 C12 . . . . 81.70(19) ? C2 P1 C1 C12 . . . . -46.4(2) ? Se1 P1 C1 C12 . . . . -161.30(16) ? C3 P1 C1 C13 . . . . -157.60(16) ? C2 P1 C1 C13 . . . . 74.31(19) ? Se1 P1 C1 C13 . . . . -40.61(16) ? C3 P1 C1 C11 . . . . -39.33(19) ? C2 P1 C1 C11 . . . . -167.41(16) ? Se1 P1 C1 C11 . . . . 77.67(16) ? C1 P1 C3 C32 . . . . -53.0(2) ? C2 P1 C3 C32 . . . . 78.60(19) ? Se1 P1 C3 C32 . . . . -163.70(15) ? C1 P1 C3 C31 . . . . 74.4(2) ? C2 P1 C3 C31 . . . . -153.95(18) ? Se1 P1 C3 C31 . . . . -36.25(19) ? Cl4 Au1 Cl2 Se1 2_656 . . . 51.0(2) ? Cl4 Au1 Cl2 Se1 . . . . 59.4(2) ? Cl3 Au1 Cl2 Se1 2_656 . . . -132.95(5) ? Cl3 Au1 Cl2 Se1 . . . . -116.66(5) ? Cl4 Au1 Cl3 Cl3 2_656 . . 2_656 173(2) ? Cl2 Au1 Cl3 Cl3 . . . 2_656 -105.4(5) ? Cl2 Au1 Cl3 Cl3 2_656 . . 2_656 74.6(5) ? Cl3 Au1 Cl4 Cl4 2_656 . . 2_656 165(4) ? Cl2 Au1 Cl4 Cl4 . . . 2_656 -96(6) ? Cl2 Au1 Cl4 Cl4 2_656 . . 2_656 84(6) ?