#------------------------------------------------------------------------------ #$Date: 2024-04-27 04:56:53 +0300 (Sat, 27 Apr 2024) $ #$Revision: 291382 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/30/2023098.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_2023098 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 '(C12 H27 Cl P S) [Au Cl4]' _chemical_formula_moiety 'C12 H27 Cl P S +, Au Cl4 -' _chemical_formula_sum 'C12 H27 Au Cl5 P S' _chemical_formula_weight 608.58 _chemical_name_systematic ; Tris(tert-butyl)(chlorosulfanyl)phosphonium tetrachloridoaurate(III) ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 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 103.887(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.7661(3) _cell_length_b 12.5787(3) _cell_length_c 16.9776(5) _cell_measurement_reflns_used 16785 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.8746 _cell_measurement_theta_min 2.1412 _cell_volume 2024.65(10) _computing_cell_refinement ; CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlisPro, Version 1.171.38.43 (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 0.992 _diffrn_measured_fraction_theta_max 0.958 _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 0.0000 _diffrn_reflns_av_unetI/netI 0.0877 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 8891 _diffrn_reflns_theta_full 30.000 _diffrn_reflns_theta_max 31.314 _diffrn_reflns_theta_min 2.206 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 8.098 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75610 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2015) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.997 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1176 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.122 _refine_diff_density_min -0.918 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.767 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 194 _refine_ls_number_reflns 8891 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.767 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0223 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.0449 _reflns_number_gt 4196 _reflns_number_total 8891 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yz2053.cif _cod_data_source_block 20a _cod_original_cell_volume 2024.67(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2023098 _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 0.376 _shelx_estimated_absorpt_t_max 0.738 _shelx_hkl_file ; 0 0 2 75563.4 289.015 1 0 0 -4 213700. 438.882 1 0 0 6 75254.7 355.485 1 0 0 8 151393. 855.832 1 2 0 -8 143043. 779.034 -2 0 0 -8 143043. 779.034 1 0 0 -10 92838.7 616.009 1 0 0 12 118486. 776.040 1 0 0 14 24914.4 510.025 1 4 0 -14 23599.1 748.182 -2 0 0 -14 23599.1 748.182 1 0 0 16 73024.2 1096.31 1 4 0 -16 69742.1 1019.72 -2 0 0 -16 69742.1 1019.72 1 0 0 -18 38345.1 812.204 1 0 0 20 35571.3 822.707 1 -6 0 22 29241.3 1244.10 -2 0 0 22 29241.3 1244.10 1 0 1 -2 124.949 41.0162 1 0 1 3 3411.22 75.5190 1 1 1 -3 3265.32 252.327 -2 0 -1 -3 3265.32 252.327 1 0 -1 -4 2628.25 201.500 1 0 -1 5 34564.3 157.573 1 0 1 6 1689.82 95.6625 1 0 -1 -7 15393.9 250.438 1 -2 -1 7 15308.5 230.783 -2 0 1 7 15308.5 230.783 1 0 -1 -8 3896.53 234.151 1 2 1 -8 3522.85 210.127 -2 0 -1 -8 3522.85 210.127 1 0 1 9 64.8217 122.756 1 0 -1 -10 621.114 120.190 1 3 1 -11 10528.9 271.754 -2 0 -1 -11 10528.9 271.754 1 0 -1 -12 1173.79 207.056 1 3 -1 -12 1382.22 312.531 -2 0 1 -12 1382.22 312.531 1 0 -1 13 1275.30 153.725 1 0 1 -14 992.016 255.464 1 4 -1 -14 1039.46 329.993 -2 0 1 -14 1039.46 329.993 1 4 -1 -15 9824.40 348.115 -2 0 1 -15 9824.40 348.115 1 0 1 -16 186.970 285.840 1 -4 1 16 349.675 487.252 -2 0 -1 16 349.675 487.252 1 0 1 17 186.029 242.507 1 5 1 -18 1740.91 383.502 -2 0 -1 -18 1740.91 383.502 1 5 1 -19 417.383 450.429 -2 0 -1 -19 417.383 450.429 1 0 1 20 532.425 412.931 1 5 1 -20 1286.98 1029.80 -2 0 -1 -20 1286.98 1029.80 1 0 -1 21 382.127 549.259 1 -6 -1 21 314.280 885.484 -2 0 1 21 314.280 885.484 1 6 -1 -22-100.453 600.530 -2 0 1 -22-100.453 600.530 1 6 -1 -23 1449.55 1139.82 -2 0 1 -23 1449.55 1139.82 1 0 2 0 349471. 516.659 -2 0 -2 0 349471. 516.659 1 0 -2 -1 237.370 50.4759 1 0 -2 2 41759.1 125.813 1 0 2 3 42.0579 67.1012 1 1 2 -3 45.9587 234.815 -2 0 -2 -3 45.9587 234.815 1 0 2 -4 156381. 718.405 1 -1 -2 4 153335. 308.675 -2 0 2 4 153335. 308.675 1 0 -2 -5 628.880 81.4680 1 0 2 -6 63575.5 250.872 1 0 2 7 3238.87 244.086 1 2 -2 -7 3133.87 157.262 -2 0 2 -7 3133.87 157.262 1 0 -2 -8 86175.2 711.864 1 2 2 -8 86496.0 437.348 -2 0 -2 -8 86496.0 437.348 1 0 -2 -9 2.85555 119.161 1 0 -2 10 54762.2 331.815 1 0 2 11 782.242 438.519 1 3 -2 -11 754.428 182.042 -2 0 2 -11 754.428 182.042 1 0 -2 12 72924.7 501.515 1 -3 2 12 71276.7 652.905 -2 0 -2 12 71276.7 652.905 1 0 2 13 5171.80 158.696 1 0 -2 -14 16704.5 370.497 1 4 2 -14 15865.5 465.058 -2 0 -2 -14 15865.5 465.058 1 4 2 -15 3252.27 272.471 -2 0 -2 -15 3252.27 272.471 1 0 -2 -16 57545.9 598.857 1 -4 -2 16 53733.7 855.927 -2 0 2 16 53733.7 855.927 1 0 2 -17 68.1454 241.727 1 5 2 -18 16213.8 518.660 -2 0 -2 -18 16213.8 518.660 1 -5 2 19 749.275 458.634 -2 0 -2 19 749.275 458.634 1 0 -2 -20 25006.9 683.826 1 5 -2 -20 24256.9 1047.58 -2 0 2 -20 24256.9 1047.58 1 0 2 -21 143.172 513.812 1 -6 -2 21 332.219 802.816 -2 0 2 21 332.219 802.816 1 6 -2 -22 17017.7 767.976 -2 0 2 -22 17017.7 767.976 1 6 -2 -23 58.7436 1173.34 -2 0 2 -23 58.7436 1173.34 1 0 3 1 5393.18 72.0567 1 0 3 -2 1234.67 67.8973 1 0 -3 3 48202.2 160.384 1 1 3 -3 46400.5 392.508 -2 0 -3 -3 46400.5 392.508 1 0 3 4 1769.32 312.561 1 0 3 -5 4861.27 114.711 1 0 -3 -6 163.192 90.0238 1 0 -3 -7 10270.4 276.136 1 2 3 -7 10100.9 215.439 -2 0 -3 -7 10100.9 215.439 1 0 -3 -8 6257.71 337.137 1 2 3 -8 6020.56 226.706 -2 0 -3 -8 6020.56 226.706 1 0 -3 -9 15130.8 178.881 1 0 -3 10 478.487 107.325 1 0 -3 -11 1555.63 264.355 1 3 3 -11 1512.51 163.272 -2 0 -3 -11 1512.51 163.272 1 0 -3 12 2616.34 241.721 1 3 -3 -12 3077.17 294.151 -2 0 3 -12 3077.17 294.151 1 0 3 -13 9635.40 204.720 1 0 -3 14 591.673 329.954 1 -4 3 14 407.051 326.262 -2 0 -3 14 407.051 326.262 1 -4 -3 15 44.8749 247.045 -2 0 3 15 44.8749 247.045 1 0 -3 16 82.8520 285.121 1 4 -3 -16 191.681 535.322 -2 0 3 -16 191.681 535.322 1 0 3 -17 693.351 270.233 1 5 -3 -18 1201.10 411.259 -2 0 3 -18 1201.10 411.259 1 5 3 -19 404.318 455.603 -2 0 -3 -19 404.318 455.603 1 0 -3 -20 429.178 420.614 1 -5 3 20 879.572 1042.98 -2 0 -3 20 879.572 1042.98 1 0 3 21 190.706 674.307 1 -6 -3 21 110.919 780.082 -2 0 3 21 110.919 780.082 1 6 -3 -22 402.361 699.022 -2 0 3 -22 402.361 699.022 1 -6 3 23 822.842 992.648 -2 0 -3 23 822.842 992.648 1 0 -4 0 29745.6 264.450 -2 0 4 0 29745.6 264.450 1 0 4 1 1757.74 82.2963 1 0 4 3 132.930 74.6576 1 -1 4 3 222.662 234.937 -2 0 -4 3 222.662 234.937 1 0 -4 -4 201585. 1545.28 1 -1 4 4 191649. 429.122 -2 0 -4 4 191649. 429.122 1 0 4 5 1260.49 90.8531 1 0 -4 -6 33811.9 215.590 1 0 -4 -7 1239.25 210.103 1 2 4 -7 1433.19 157.555 -2 0 -4 -7 1433.19 157.555 1 0 4 8 55198.9 533.436 1 2 4 -8 56431.4 394.058 -2 0 -4 -8 56431.4 394.058 1 0 4 9 548.292 106.124 1 0 4 10 16373.0 176.732 1 3 4 -10 16301.2 1387.93 -2 0 -4 -10 16301.2 1387.93 1 0 -4 -11 128.372 155.823 1 -3 -4 11 356.422 153.643 -2 0 4 11 356.422 153.643 1 0 -4 12 45138.4 467.236 1 3 4 -12 42045.2 465.336 -2 0 -4 -12 42045.2 465.336 1 0 -4 -13 285.958 164.665 1 0 -4 14 17100.7 429.596 1 -4 -4 14 17001.8 455.999 -2 0 4 14 17001.8 455.999 1 4 -4 -15 230.390 299.907 -2 0 4 -15 230.390 299.907 1 0 4 16 34998.5 577.272 1 -4 4 16 33592.2 825.138 -2 0 -4 16 33592.2 825.138 1 0 -4 -17 98.6800 290.403 1 -5 -4 18 8163.90 476.387 -2 0 4 18 8163.90 476.387 1 0 4 -19-57.6924 1176.92 1 -5 -4 19 138.240 447.344 -2 0 4 19 138.240 447.344 1 0 4 20 12865.9 629.686 1 5 -4 -20 12067.4 1212.16 -2 0 4 -20 12067.4 1212.16 1 0 4 -21 107.014 870.542 1 6 -4 -21 29.8293 718.993 -2 0 4 -21 29.8293 718.993 1 -6 -4 22 10813.5 964.190 -2 0 4 22 10813.5 964.190 1 -6 4 23 13.2814 2365.43 -2 0 -4 23 13.2814 2365.43 1 0 -5 1 716.040 89.1146 1 0 -5 2 2716.38 100.329 1 0 5 3 12849.8 167.496 1 -1 -5 3 12348.9 256.077 -2 0 5 3 12348.9 256.077 1 0 -5 4 137.847 190.555 1 1 5 -4 1975.44 120.714 -2 0 -5 -4 1975.44 120.714 1 0 -5 -5 6806.36 129.895 1 0 -5 -6 3310.61 117.760 1 0 -5 -7 3860.35 242.873 1 -2 -5 7 3399.37 179.795 -2 0 5 7 3399.37 179.795 1 0 -5 -8 1089.75 167.121 1 -2 5 8 1125.92 189.150 -2 0 -5 8 1125.92 189.150 1 0 -5 -9 8642.83 140.465 1 0 5 10 257.932 130.412 1 3 5 -10 4242.42 1240.82 -2 0 -5 -10 4242.42 1240.82 1 0 -5 -11 6285.16 397.051 1 -3 -5 11 5660.65 231.974 -2 0 5 11 5660.65 231.974 1 0 -5 -12 91.9624 194.866 1 -3 -5 12 1239.47 287.494 -2 0 5 12 1239.47 287.494 1 0 5 13 10227.2 253.063 1 0 5 14 1297.66 348.814 1 -4 -5 14 1155.44 368.710 -2 0 5 14 1155.44 368.710 1 -4 -5 15 35.8759 315.617 -2 0 5 15 35.8759 315.617 1 0 -5 -16 7.06913 339.648 1 -4 -5 16 126.208 545.564 -2 0 5 16 126.208 545.564 1 0 -5 17 1362.05 298.194 1 5 -5 -18 2556.77 472.008 -2 0 5 -18 2556.77 472.008 1 -5 -5 19 732.618 507.824 -2 0 5 19 732.618 507.824 1 0 -5 20 201.388 555.747 1 -5 -5 20 439.720 879.627 -2 0 5 20 439.720 879.627 1 0 -5 -21 244.658 728.844 1 -6 -5 21-269.781 1041.19 -2 0 5 21-269.781 1041.19 1 6 -5 -22 617.741 1020.55 -2 0 5 -22 617.741 1020.55 1 0 6 0 170666. 719.000 -2 0 -6 0 170666. 719.000 1 0 -6 -1 1246.36 98.1487 1 0 6 1 1499.46 1047.04 -2 0 -6 1 1499.46 1047.04 1 0 -6 2 29786.4 207.395 1 0 -6 3 575.176 132.980 1 1 6 -3 548.651 209.807 -2 0 -6 -3 548.651 209.807 1 0 -6 -4 146540. 820.492 1 -1 -6 4 143114. 480.714 -2 0 6 4 143114. 480.714 1 0 -6 5 2023.84 108.692 1 0 -6 6 66206.6 314.406 1 0 -6 -7 80.6447 179.135 1 -2 -6 7 273.103 185.428 -2 0 6 7 273.103 185.428 1 0 -6 -8 64781.5 970.835 1 2 6 -8 60535.1 388.209 -2 0 -6 -8 60535.1 388.209 1 0 6 9 3360.77 119.686 1 0 6 10 23028.4 201.882 1 3 6 -10 23465.6 1726.99 -2 0 -6 -10 23465.6 1726.99 1 0 -6 -11 4901.85 619.868 1 -3 -6 11 4176.69 263.848 -2 0 6 11 4176.69 263.848 1 0 6 12 65871.5 607.455 1 3 6 -12 61258.0 595.735 -2 0 -6 -12 61258.0 595.735 1 0 -6 -13 3236.83 200.936 1 0 -6 14 24303.6 842.226 1 4 -6 -14 25440.4 442.915 -2 0 6 -14 25440.4 442.915 1 -4 -6 15 867.030 356.744 -2 0 6 15 867.030 356.744 1 0 -6 16 45876.0 959.723 1 -4 -6 16 45970.0 793.133 -2 0 6 16 45970.0 793.133 1 0 6 17 198.924 324.129 1 -5 -6 18 14888.2 599.529 -2 0 6 18 14888.2 599.529 1 -5 6 19 198.254 582.110 -2 0 -6 19 198.254 582.110 1 0 -6 -20 19606.3 852.616 1 5 -6 -20 18250.4 1304.07 -2 0 6 -20 18250.4 1304.07 1 0 6 -21-131.842 909.997 1 -6 -6 21 413.287 1433.36 -2 0 6 21 413.287 1433.36 1 -6 -6 22 14518.4 2217.86 -2 0 6 22 14518.4 2217.86 1 0 -7 1 223.440 108.156 1 0 7 1 304.821 1044.81 -2 0 -7 1 304.821 1044.81 1 0 7 -2 759.510 110.791 1 0 -7 3 3007.30 149.863 1 -1 -7 3 2868.55 234.594 -2 0 7 3 2868.55 234.594 1 0 -7 -4 2980.38 143.481 1 -1 7 4 4917.81 152.203 -2 0 -7 4 4917.81 152.203 1 0 7 -5 10209.9 140.013 1 0 7 6 3024.04 122.624 1 0 -7 -7 6850.84 238.319 1 2 7 -7 6316.92 261.302 -2 0 -7 -7 6316.92 261.302 1 0 7 8 1963.28 233.909 1 2 7 -8 1684.07 239.027 -2 0 -7 -8 1684.07 239.027 1 0 -7 -9 2266.52 140.899 1 0 7 10-41.4427 166.390 1 -3 7 10 1916.71 730.496 -2 0 -7 10 1916.71 730.496 1 0 -7 -11 6735.56 751.602 1 3 -7 -11 5967.83 286.771 -2 0 7 -11 5967.83 286.771 1 0 -7 -12 377.394 335.202 1 3 7 -12 739.601 284.885 -2 0 -7 -12 739.601 284.885 1 0 7 13 76.6000 217.875 1 0 -7 14 646.457 565.471 1 4 -7 -14 839.591 353.132 -2 0 7 -14 839.591 353.132 1 4 -7 -15 3712.78 417.579 -2 0 7 -15 3712.78 417.579 1 0 7 16 84.2451 465.812 1 4 -7 -16 277.211 624.061 -2 0 7 -16 277.211 624.061 1 0 -7 17 149.278 378.179 1 5 7 -18 3060.71 589.071 -2 0 -7 -18 3060.71 589.071 1 -5 7 19 1172.36 578.351 -2 0 -7 19 1172.36 578.351 1 0 7 -20-169.344 675.513 1 -5 -7 20 503.377 1174.89 -2 0 7 20 503.377 1174.89 1 0 -7 21 122.910 1380.51 1 -6 -7 21-136.111 2321.91 -2 0 7 21-136.111 2321.91 1 0 8 0 274837. 1118.93 -2 0 -8 0 274837. 1118.93 1 0 8 -1 353.856 124.527 1 0 8 1 311.696 477.217 -2 0 -8 1 311.696 477.217 1 0 8 2 68784.8 342.723 1 0 -8 3 635.538 142.924 1 1 8 -3 584.876 221.262 -2 0 -8 -3 584.876 221.262 1 0 -8 4 100508. 572.375 1 -1 -8 4 103984. 478.944 -2 0 8 4 103984. 478.944 1 0 -8 5 187.592 160.695 1 0 -8 -6 47698.9 368.848 1 0 -8 -7 358.265 85.5968 1 -2 8 7 752.513 250.218 -2 0 -8 7 752.513 250.218 1 0 -8 -8 81477.4 1197.42 1 2 8 -8 76266.4 568.220 -2 0 -8 -8 76266.4 568.220 1 0 8 -9 1749.77 159.247 1 0 -8 -10 46665.8 459.799 1 3 8 -10 45022.1 1050.65 -2 0 -8 -10 45022.1 1050.65 1 0 -8 -11 204.419 627.993 1 3 8 -11 390.862 282.460 -2 0 -8 -11 390.862 282.460 1 0 8 12 68537.9 2386.78 1 -3 -8 12 64463.4 577.989 -2 0 8 12 64463.4 577.989 1 0 -8 -13 208.799 251.513 1 0 8 14 24182.4 1189.53 1 4 -8 -14 22328.8 542.601 -2 0 8 -14 22328.8 542.601 1 4 8 -15 388.955 433.666 -2 0 -8 -15 388.955 433.666 1 0 -8 16 45279.6 1226.01 1 -4 -8 16 44021.3 1038.57 -2 0 8 16 44021.3 1038.57 1 0 8 -17 223.118 420.056 1 -5 -8 18 21219.6 819.650 -2 0 8 18 21219.6 819.650 1 -5 -8 19 461.012 680.374 -2 0 8 19 461.012 680.374 1 0 8 -20 24002.7 1557.60 1 5 -8 -20 25032.6 2809.29 -2 0 8 -20 25032.6 2809.29 1 0 9 -1 71.8219 139.592 1 0 -9 -1-159.463 482.798 -2 0 9 -1-159.463 482.798 1 0 -9 -2 22.7030 125.975 1 0 -9 3 1833.34 196.888 1 -1 9 3 1902.21 217.494 -2 0 -9 3 1902.21 217.494 1 0 -9 -4 4133.03 216.115 1 -1 9 4 5317.87 275.650 -2 0 -9 4 5317.87 275.650 1 0 9 -5 4598.74 192.062 1 0 -9 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219.204 636.011 1 -11 6 12 214.212 873.388 1 8 -6 12 864.220 1194.94 -2 -11 6 12 864.220 1194.94 1 -11 -6 11 610.422 1518.25 1 8 -6 11 353.435 776.971 -2 -11 6 11 353.435 776.971 1 -11 6 10 3251.76 676.180 1 -8 -6 -10 3516.53 1601.91 -2 11 6 -10 3516.53 1601.91 1 -11 6 9 263.963 527.309 1 -11 -6 8 237.116 1629.37 1 9 -6 8 435.735 611.444 -2 -11 6 8 435.735 611.444 1 -11 -6 7 112.907 1576.78 1 9 -6 7 362.308 645.816 -2 -11 6 7 362.308 645.816 1 -11 6 6-38.5942 427.065 1 -11 6 5 135.773 444.031 1 10 -6 4 612.225 579.201 -2 -11 6 4 612.225 579.201 1 -11 -6 3 166.624 1739.11 1 10 -6 3 606.965 668.077 -2 -11 6 3 606.965 668.077 1 -11 6 2 2051.90 477.837 1 -11 6 1 22.7018 445.141 1 11 6 1 1371.29 2008.41 -2 -11 -6 1 1371.29 2008.41 1 -11 -6 0-43.1043 1870.97 1 11 -6 0 1336.95 604.121 -2 -11 6 0 1336.95 604.121 1 -11 6 -1 413.224 683.366 1 11 6 -1 378.529 1008.96 -2 -11 -6 -1 378.529 1008.96 1 -11 6 -2 244.916 523.687 1 -11 -6 -3 1334.82 1961.14 1 12 -6 -3 135.428 726.470 -2 -11 6 -3 135.428 726.470 1 -11 -6 -4-399.437 1946.25 1 12 -6 -4 307.657 733.139 -2 -11 6 -4 307.657 733.139 1 -11 6 -5-35.0455 713.536 1 11 -6 6 238.011 1277.51 1 -13 6 7 741.682 1082.69 -2 11 -6 7 741.682 1082.69 1 11 7 -16 16470.8 1814.17 1 -11 7 15 1677.67 1941.11 1 7 -7 14 24689.7 2185.06 -2 -11 7 14 24689.7 2185.06 1 -11 7 13-56.0165 808.814 1 -11 7 12 15999.4 1433.11 1 8 -7 12 19088.8 1431.01 -2 -11 7 12 19088.8 1431.01 1 -11 -7 11-113.275 1569.04 1 8 -7 11 264.199 900.329 -2 -11 7 11 264.199 900.329 1 -11 7 10 25116.7 1138.20 1 8 -7 10 25355.9 1736.49 -2 -11 7 10 25355.9 1736.49 1 -11 7 9 504.059 585.812 1 -11 -7 8 11532.3 2027.67 1 9 -7 8 12513.4 791.239 -2 -11 7 8 12513.4 791.239 1 -11 -7 7-138.871 1691.03 1 9 -7 7 677.480 680.747 -2 -11 7 7 677.480 680.747 1 -11 7 6 26029.3 768.737 1 -11 7 5 203.585 551.077 1 10 -7 4 11588.0 689.471 -2 -11 7 4 11588.0 689.471 1 -11 -7 3-250.600 1807.35 1 10 -7 3 614.622 649.429 -2 -11 7 3 614.622 649.429 1 -11 7 2 29777.4 708.931 1 -11 7 1 1.24690 594.272 1 -11 7 -1-113.981 995.042 -2 11 -7 -1-113.981 995.042 1 -11 -7 0 11623.5 2244.19 1 11 -7 0 12576.4 786.489 -2 -11 7 0 12576.4 786.489 1 11 7 1-59.9873 1373.82 1 11 -7 -1 26.9550 764.665 -2 -11 7 -1 26.9550 764.665 1 11 7 2 19847.4 740.355 1 -11 7 -3 584.555 1026.62 1 12 -7 -3 520.719 1034.84 -2 -11 7 -3 520.719 1034.84 1 12 -7 -4 16853.8 1294.93 -2 -11 7 -4 16853.8 1294.93 1 11 -7 5-27.7566 931.905 1 -7 -8 -14 434.814 2463.23 -2 11 8 -14 434.814 2463.23 1 -11 -8 13 513.428 1087.80 1 -11 -8 12 130.541 1267.21 1 8 -8 12-168.837 1496.56 -2 -11 8 12-168.837 1496.56 1 -11 -8 11 1117.13 1680.06 1 8 -8 11 639.852 1081.67 -2 -11 8 11 639.852 1081.67 1 -11 8 10 69.4575 812.603 1 8 -8 10 990.238 1446.38 -2 -11 8 10 990.238 1446.38 1 -11 8 9 741.820 571.800 1 -11 -8 8-116.725 1699.80 1 9 -8 8 454.167 708.480 -2 -11 8 8 454.167 708.480 1 -11 -8 7 746.849 1731.91 1 9 -8 7 486.456 673.411 -2 -11 8 7 486.456 673.411 1 -11 8 6 176.381 554.430 1 9 8 6-1280.59 2090.56 -2 -11 -8 6-1280.59 2090.56 1 -11 8 5 91.3602 546.553 1 10 -8 4 925.034 655.166 -2 -11 8 4 925.034 655.166 1 -11 -8 3 439.433 1904.02 1 10 -8 3 622.673 775.642 -2 -11 8 3 622.673 775.642 1 -11 8 2 856.753 533.261 1 -11 8 1 235.883 624.625 1 -11 8 -1 1128.74 1372.45 -2 11 -8 -1 1128.74 1372.45 1 -11 -8 0 1195.99 1886.36 1 11 -8 0 497.407 675.783 -2 -11 8 0 497.407 675.783 1 -11 8 -1 41.7943 1022.08 1 11 -8 -1 64.5450 825.154 -2 -11 8 -1 64.5450 825.154 1 -11 8 -2-25.4900 821.580 1 11 -8 3 460.260 1089.24 1 12 -8 -3 657.727 1420.96 -2 -11 8 -3 657.727 1420.96 1 12 -8 -4-40.2896 1764.35 -2 -11 8 -4-40.2896 1764.35 1 -11 -9 13 671.620 1796.30 1 -11 -9 12 11176.0 1637.76 1 8 -9 12 11921.1 3170.12 -2 -11 9 12 11921.1 3170.12 1 -11 -9 11 730.839 1745.56 1 8 -9 11 1602.63 1251.23 -2 -11 9 11 1602.63 1251.23 1 11 -9 -10 19125.6 1435.34 1 8 -9 10 19152.8 1723.83 -2 -11 9 10 19152.8 1723.83 1 -11 9 9 668.804 695.040 1 -11 -9 8 15140.1 1706.41 1 9 -9 8 16088.1 1296.65 -2 -11 9 8 16088.1 1296.65 1 -11 -9 7 1363.80 1828.02 1 9 -9 7 55.9175 742.007 -2 -11 9 7 55.9175 742.007 1 -11 9 6 25485.6 855.259 1 9 9 6 24520.9 2901.02 -2 -11 -9 6 24520.9 2901.02 1 -11 9 5 86.0140 586.676 1 10 -9 4 11143.0 845.148 -2 -11 9 4 11143.0 845.148 1 -11 -9 3 37.2562 1890.15 1 10 -9 3 1250.50 852.197 -2 -11 9 3 1250.50 852.197 1 -11 9 2 21567.3 986.181 1 -11 9 1 155.304 851.929 1 11 9 1 208.103 2754.87 -2 -11 -9 1 208.103 2754.87 1 11 -9 0 9216.01 1387.53 -2 -11 9 0 9216.01 1387.53 1 -11 9 -1-74.2982 1307.51 1 11 -9 -1 62.9282 2506.71 -2 -11 9 -1 62.9282 2506.71 1 -11 9 -2 19329.3 2699.25 1 12 -9 -4 13631.0 2179.67 -2 -11 9 -4 13631.0 2179.67 1 -11 -10 9-52.3161 1737.87 1 9 10 8 1129.79 2473.94 -2 -11 -10 8 1129.79 2473.94 1 9 10 7-8.14860 1310.62 -2 -11 -10 7-8.14860 1310.62 1 11 10 -6 50.4684 1255.40 1 9 10 6 195.294 2379.86 -2 -11 -10 6 195.294 2379.86 1 -11 -10 5 86.1459 912.888 1 10 10 4 812.372 1461.54 -2 -11 -10 4 812.372 1461.54 1 10 -10 3 661.236 1500.72 -2 -11 10 3 661.236 1500.72 1 -11 10 2-534.254 1434.51 1 -11 10 1 841.059 1960.65 1 11 10 1-1363.33 2563.18 -2 -11 -10 1-1363.33 2563.18 1 11 -10 0 1747.57 1836.16 -2 -11 10 0 1747.57 1836.16 1 11 -10 -1 310.837 1811.72 -2 -11 10 -1 310.837 1811.72 1 11 -11 -6 15375.9 2453.57 1 12 0 -16 23550.8 2805.14 1 -12 0 14 40407.4 3335.32 1 -8 0 -14 41404.7 1782.96 -2 12 0 -14 41404.7 1782.96 1 -12 0 12 30305.3 1207.87 1 -12 0 10 19522.0 1001.16 1 10 0 8 45479.7 1243.25 -2 -12 0 8 45479.7 1243.25 1 -12 0 6 29792.0 1068.26 1 -12 0 4 44060.7 1313.87 1 -12 0 2 18534.6 860.974 1 12 0 0 32805.6 1270.82 -2 -12 0 0 32805.6 1270.82 1 -12 0 -2 18331.8 864.804 1 12 0 4 45100.7 1806.41 1 12 0 6 10805.8 2247.80 1 12 1 -16-386.089 1422.07 1 8 -1 16 294.042 2709.57 -2 -12 1 16 294.042 2709.57 1 -8 -1 -15 1032.13 1197.89 -2 12 1 -15 1032.13 1197.89 1 8 -1 14 88.5878 821.289 -2 -12 1 14 88.5878 821.289 1 12 1 -13-8.07112 557.180 1 -12 -1 12 667.056 1042.10 1 9 -1 12 279.283 931.554 -2 -12 1 12 279.283 931.554 1 9 -1 11 3631.69 754.172 -2 -12 1 11 3631.69 754.172 1 -12 1 10 403.815 595.237 1 9 1 10 751.976 966.476 -2 -12 -1 10 751.976 966.476 1 -12 1 9 399.287 450.282 1 10 -1 8 556.281 592.935 -2 -12 1 8 556.281 592.935 1 10 -1 7 2756.99 652.057 -2 -12 1 7 2756.99 652.057 1 -12 1 6 842.741 474.589 1 -12 1 5 1026.36 504.896 1 11 -1 4 1165.92 633.308 -2 -12 1 4 1165.92 633.308 1 11 -1 3 6315.16 627.979 -2 -12 1 3 6315.16 627.979 1 -12 1 2-108.478 457.806 1 -12 1 1 278.895 453.471 1 12 -1 0 247.271 583.697 -2 -12 1 0 247.271 583.697 1 -12 1 -1 939.843 653.506 1 12 -1 -1 1215.43 844.077 -2 -12 1 -1 1215.43 844.077 1 -12 1 -2 421.747 467.684 1 13 -1 -3 524.951 833.605 -2 -12 1 -3 524.951 833.605 1 -13 -1 4 1866.86 975.676 -2 12 1 4 1866.86 975.676 1 12 1 5-182.430 878.855 1 12 1 6 105.091 1388.63 1 14 1 -7 729.499 1914.51 -2 -12 -1 -7 729.499 1914.51 1 12 2 -16 10777.1 2352.41 1 -8 -2 -15 812.333 1225.13 -2 12 2 -15 812.333 1225.13 1 -8 -2 -14 17223.0 1096.35 -2 12 2 -14 17223.0 1096.35 1 -12 2 13 255.675 655.604 1 -12 -2 12 21756.2 1460.50 1 9 -2 12 21843.7 1218.15 -2 -12 2 12 21843.7 1218.15 1 -12 -2 11 222.726 1576.03 1 9 -2 11 397.462 745.239 -2 -12 2 11 397.462 745.239 1 -12 2 10 11923.8 673.293 1 -9 -2 -10 11138.7 1774.69 -2 12 2 -10 11138.7 1774.69 1 -12 2 9 558.210 490.294 1 10 -2 8 30765.3 878.683 -2 -12 2 8 30765.3 878.683 1 10 -2 7 756.151 672.890 -2 -12 2 7 756.151 672.890 1 -12 2 6 12409.0 567.840 1 -12 2 5 704.876 464.407 1 11 -2 4 28269.1 782.381 -2 -12 2 4 28269.1 782.381 1 -12 -2 3 3447.69 1848.78 1 11 -2 3 2304.27 700.586 -2 -12 2 3 2304.27 700.586 1 -12 2 2 14082.2 606.144 1 -12 2 1 236.748 507.048 1 12 -2 0 24660.0 970.236 -2 -12 2 0 24660.0 970.236 1 -12 2 -1 1063.71 623.729 1 12 -2 -1 767.230 1011.84 -2 -12 2 -1 767.230 1011.84 1 -12 2 -2 11272.5 599.402 1 12 -2 3-182.371 899.676 1 13 -2 -3 341.048 889.755 -2 -12 2 -3 341.048 889.755 1 -13 -2 4 25633.3 1318.14 -2 12 2 4 25633.3 1318.14 1 12 2 5 144.042 950.877 1 -12 -2 -6 6600.83 1530.98 1 14 -2 -7 2389.87 1569.80 -2 -12 2 -7 2389.87 1569.80 1 12 3 -16-334.804 1309.61 1 -8 -3 -15 235.589 1421.95 -2 12 3 -15 235.589 1421.95 1 8 -3 14 86.5537 1234.92 -2 -12 3 14 86.5537 1234.92 1 -12 3 13 1776.73 711.871 1 -12 3 12 252.106 1148.17 1 9 -3 12 702.337 917.688 -2 -12 3 12 702.337 917.688 1 -12 -3 11 159.504 1609.55 1 9 -3 11 257.066 727.277 -2 -12 3 11 257.066 727.277 1 -12 3 10 297.325 563.859 1 -9 -3 -10 1490.32 1111.91 -2 12 3 -10 1490.32 1111.91 1 -12 3 9 4636.50 543.759 1 -12 -3 8-34.2338 1582.70 1 10 -3 8 1048.25 717.007 -2 -12 3 8 1048.25 717.007 1 -12 -3 7-236.399 1646.21 1 10 -3 7 859.530 720.597 -2 -12 3 7 859.530 720.597 1 -12 3 6 480.759 512.500 1 -12 3 5 6281.11 566.790 1 11 -3 4 499.305 653.075 -2 -12 3 4 499.305 653.075 1 11 -3 3 42.4190 686.232 -2 -12 3 3 42.4190 686.232 1 -12 3 2 280.893 505.149 1 -12 3 1 3523.20 510.874 1 -12 -3 0 88.0174 1902.47 1 12 -3 0 154.209 684.522 -2 -12 3 0 154.209 684.522 1 -12 3 -1 492.502 687.563 1 12 -3 -1 194.745 959.249 -2 -12 3 -1 194.745 959.249 1 -12 3 -2 680.125 542.969 1 -12 3 -3 590.366 1376.02 1 13 -3 -3 738.020 1272.82 -2 -12 3 -3 738.020 1272.82 1 -13 -3 4 183.040 1015.16 -2 12 3 4 183.040 1015.16 1 -12 -3 -5-144.686 1327.00 1 -12 -3 -6-702.165 1388.47 1 -12 -4 16 2567.77 1803.66 1 8 4 15 1348.51 2258.51 -2 -12 -4 15 1348.51 2258.51 1 8 -4 14 6071.18 1488.50 -2 -12 4 14 6071.18 1488.50 1 -12 4 13 10.5534 840.211 1 -12 4 12 11218.1 988.423 1 9 -4 12 12015.3 1589.76 -2 -12 4 12 12015.3 1589.76 1 -12 -4 11 97.9474 1220.04 1 9 -4 11 510.326 888.857 -2 -12 4 11 510.326 888.857 1 -12 4 10 9081.03 653.717 1 -9 -4 -10 9657.78 2779.27 -2 12 4 -10 9657.78 2779.27 1 -12 4 9 362.107 526.698 1 -12 -4 8 15229.9 2160.52 1 10 -4 8 15712.0 788.699 -2 -12 4 8 15712.0 788.699 1 -12 -4 7-62.8374 1706.76 1 10 -4 7 854.862 767.319 -2 -12 4 7 854.862 767.319 1 -12 4 6 4364.73 594.108 1 -12 4 5 152.343 493.896 1 11 -4 4 16401.9 819.472 -2 -12 4 4 16401.9 819.472 1 11 -4 3 221.942 674.494 -2 -12 4 3 221.942 674.494 1 -12 4 2 12959.8 660.711 1 -12 4 1 511.288 516.233 1 12 -4 0 19289.8 920.455 -2 -12 4 0 19289.8 920.455 1 12 -4 1 233.968 947.163 1 12 -4 -1 356.038 825.012 -2 -12 4 -1 356.038 825.012 1 -12 4 -2 4393.58 606.277 1 12 4 3 225.692 1284.06 1 13 -4 -3 1588.17 2494.42 -2 -12 4 -3 1588.17 2494.42 1 13 -4 -4 15728.4 3205.80 -2 -12 4 -4 15728.4 3205.80 1 -12 -4 -5-220.683 1910.94 1 12 -4 6 1858.49 2094.59 1 8 -5 14 168.260 2723.92 -2 -12 5 14 168.260 2723.92 1 -12 5 13 2296.55 1033.97 1 -12 5 12 1167.56 1104.49 1 9 -5 12 566.683 1499.27 -2 -12 5 12 566.683 1499.27 1 -12 -5 11 142.053 1619.58 1 9 -5 11 133.363 1005.86 -2 -12 5 11 133.363 1005.86 1 -12 5 10 96.5848 677.112 1 -9 -5 -10 65.4673 1391.87 -2 12 5 -10 65.4673 1391.87 1 -12 5 9 2904.69 556.922 1 -12 -5 8 2723.27 1814.32 1 10 -5 8 2094.39 659.126 -2 -12 5 8 2094.39 659.126 1 -12 -5 7 642.204 1738.30 1 10 -5 7 466.457 751.018 -2 -12 5 7 466.457 751.018 1 -12 5 6 542.685 505.992 1 -12 5 5 4295.88 538.704 1 11 -5 4 257.161 618.763 -2 -12 5 4 257.161 618.763 1 -12 -5 3 245.921 1919.40 1 11 -5 3 254.813 710.462 -2 -12 5 3 254.813 710.462 1 -12 5 2 106.446 544.982 1 -12 5 1 4773.78 592.518 1 12 -5 0 107.622 742.010 -2 -12 5 0 107.622 742.010 1 -12 -5 -1-299.180 1303.46 1 12 -5 -1 578.400 990.831 -2 -12 5 -1 578.400 990.831 1 -12 5 -2 25.5807 706.468 1 -12 5 -3 310.919 1343.08 1 13 -5 -3-127.645 1830.14 -2 -12 5 -3-127.645 1830.14 1 13 -5 -4 1764.72 1855.90 -2 -12 5 -4 1764.72 1855.90 1 12 -5 5-233.668 1907.05 1 8 -6 14 17565.0 3203.88 -2 -12 6 14 17565.0 3203.88 1 -12 6 13 537.602 1415.23 1 -12 -6 12 19410.8 2368.41 1 9 -6 12 20178.4 1780.43 -2 -12 6 12 20178.4 1780.43 1 -12 -6 11 248.990 1660.88 1 9 -6 11 556.326 1176.54 -2 -12 6 11 556.326 1176.54 1 -12 6 10 13831.2 947.442 1 -9 -6 -10 12358.7 1919.87 -2 12 6 -10 12358.7 1919.87 1 -12 6 9 58.7791 615.634 1 -12 -6 8 22539.6 1854.43 1 10 -6 8 24543.9 1156.72 -2 -12 6 8 24543.9 1156.72 1 -12 -6 7 508.778 1805.67 1 10 -6 7 406.288 828.250 -2 -12 6 7 406.288 828.250 1 -12 6 6 10955.1 692.658 1 -12 6 5 549.847 524.205 1 11 -6 4 17944.9 802.814 -2 -12 6 4 17944.9 802.814 1 -12 -6 3 480.953 1877.38 1 11 -6 3 1510.02 732.425 -2 -12 6 3 1510.02 732.425 1 -12 6 2 12925.5 633.611 1 -12 -6 1 1946.37 691.729 1 12 -6 1 4162.32 2364.64 -2 -12 6 1 4162.32 2364.64 1 12 6 0 26862.9 1567.41 -2 -12 -6 0 26862.9 1567.41 1 12 -6 -1 1194.81 1087.43 -2 -12 6 -1 1194.81 1087.43 1 -12 6 -2 9221.19 1095.25 1 12 -6 3 630.211 1995.32 1 13 -6 -3-177.483 2600.84 -2 -12 6 -3-177.483 2600.84 1 -12 7 12 238.444 968.205 1 -12 -7 11 1634.05 1271.89 1 9 -7 11 2723.87 1317.57 -2 -12 7 11 2723.87 1317.57 1 -12 7 10 277.563 944.004 1 -9 7 -10 539.148 1666.93 -2 12 -7 -10 539.148 1666.93 1 -12 7 9 246.965 776.914 1 -12 -7 8 991.311 1744.25 1 10 -7 8 1121.95 976.127 -2 -12 7 8 1121.95 976.127 1 -12 -7 7 2715.45 1877.58 1 10 -7 7 3351.81 902.513 -2 -12 7 7 3351.81 902.513 1 -12 7 6 936.812 739.562 1 10 7 6 1975.32 2173.31 -2 -12 -7 6 1975.32 2173.31 1 -12 7 5 289.746 658.414 1 11 -7 4 1145.18 1020.00 -2 -12 7 4 1145.18 1020.00 1 11 -7 3 3171.93 1024.76 -2 -12 7 3 3171.93 1024.76 1 -12 7 2-72.2463 642.761 1 -12 -7 1 587.273 1329.61 1 12 -7 1-40.4488 1720.95 -2 -12 7 1-40.4488 1720.95 1 -12 7 0-404.009 1430.05 -2 12 -7 0-404.009 1430.05 1 12 -7 -1 886.945 1736.35 -2 -12 7 -1 886.945 1736.35 1 -12 7 -2-399.409 1136.28 1 -12 7 -3 349.666 1999.03 1 12 -8 -11 483.341 1949.82 1 -9 8 -11 405.339 2681.19 -2 12 -8 -11 405.339 2681.19 1 -9 8 -10 15411.3 2758.26 -2 12 -8 -10 15411.3 2758.26 1 12 -8 -9-117.267 1101.61 1 12 8 -8 24183.6 2807.03 1 -10 8 -8 23190.8 2090.48 -2 12 -8 -8 23190.8 2090.48 1 10 8 7 1614.85 1417.54 -2 -12 -8 7 1614.85 1417.54 1 -12 8 6 18382.0 1516.40 1 10 8 6 17329.7 2734.14 -2 -12 -8 6 17329.7 2734.14 1 -12 8 5 408.371 962.510 1 11 -8 4 26540.5 1938.33 -2 -12 8 4 26540.5 1938.33 1 11 -8 3 1903.68 1463.77 -2 -12 8 3 1903.68 1463.77 1 -12 8 2 11847.4 1647.56 1 12 -8 0 23614.2 3250.09 -2 -12 8 0 23614.2 3250.09 1 12 -8 -1-167.332 2620.08 -2 -12 8 -1-167.332 2620.08 1 10 9 7 2561.13 1778.52 -2 -12 -9 7 2561.13 1778.52 1 10 9 6-0.61682 2497.64 -2 -12 -9 6-0.61682 2497.64 1 -12 -9 2 992.796 2065.14 1 -13 0 11 680.690 1229.41 1 -13 0 9 2484.15 865.058 1 -13 0 7 1103.22 1754.94 1 11 0 7 913.765 1131.53 -2 -13 0 7 913.765 1131.53 1 -13 0 5 1523.82 1020.24 1 13 0 -3 179.424 1555.72 1 -13 0 1 969.600 1683.24 1 13 0 -1 2045.53 1760.82 -2 -13 0 -1 2045.53 1760.82 1 13 0 3-199.885 2065.03 1 -13 1 13 265.624 1417.22 1 -13 -1 12 17295.8 2280.23 1 -13 1 11-149.658 1400.15 1 10 -1 11-411.070 1175.41 -2 -13 1 11-411.070 1175.41 1 -13 1 10 20743.6 947.488 1 10 1 10 19451.5 1608.46 -2 -13 -1 10 19451.5 1608.46 1 -13 1 9 189.970 557.125 1 11 -1 8 25270.2 950.971 -2 -13 1 8 25270.2 950.971 1 -13 -1 7-86.8225 1739.64 1 11 -1 7 225.250 781.160 -2 -13 1 7 225.250 781.160 1 -13 1 6 13061.8 715.789 1 -13 1 5 367.927 615.704 1 -12 -1 -4 35574.1 1392.70 -2 13 1 -4 35574.1 1392.70 1 -12 -1 -3 271.374 990.865 -2 13 1 -3 271.374 990.865 1 -13 -1 2 13333.3 954.843 1 -13 1 1 786.458 888.770 1 13 -1 0 17690.3 1547.32 -2 -13 1 0 17690.3 1547.32 1 13 -1 -1 563.862 1244.53 -2 -13 1 -1 563.862 1244.53 1 13 1 2 20593.8 1508.71 1 13 1 3-41.1541 1372.64 1 -13 2 13 589.517 1082.34 1 13 2 -12 301.277 1249.79 1 10 -2 12 169.468 2718.30 -2 -13 2 12 169.468 2718.30 1 -13 2 11 268.029 2056.98 1 10 -2 11 835.079 1134.71 -2 -13 2 11 835.079 1134.71 1 -13 2 10 1021.85 815.264 1 10 -2 10 669.394 1500.53 -2 -13 2 10 669.394 1500.53 1 -13 2 9 425.732 643.142 1 11 2 8 288.556 822.394 -2 -13 -2 8 288.556 822.394 1 11 -2 7 1852.75 809.776 -2 -13 2 7 1852.75 809.776 1 -13 2 6 470.705 589.995 1 -13 2 5 105.542 589.947 1 12 2 4 1276.58 837.234 -2 -13 -2 4 1276.58 837.234 1 -13 -2 3 405.516 1865.76 1 -12 -2 -3-460.938 959.158 -2 13 2 -3-460.938 959.158 1 -13 -2 2-280.396 698.493 1 -13 -2 1 401.028 1024.19 1 13 -2 0 388.197 1240.54 -2 -13 2 0 388.197 1240.54 1 13 -2 -1 90.7629 1240.01 -2 -13 2 -1 90.7629 1240.01 1 -13 2 -2-589.241 1922.28 1 -13 3 13-215.210 1298.13 1 -13 3 12 8120.34 1516.88 1 -13 3 11-368.373 1239.00 1 10 -3 11 589.724 1274.64 -2 -13 3 11 589.724 1274.64 1 -13 3 10 12462.0 990.991 1 -10 -3 -10 10450.0 1599.58 -2 13 3 -10 10450.0 1599.58 1 -13 3 9 498.793 646.039 1 11 -3 8 16485.9 937.568 -2 -13 3 8 16485.9 937.568 1 11 -3 7 55.6216 850.303 -2 -13 3 7 55.6216 850.303 1 -13 -3 6 8307.53 773.666 1 -13 -3 5-24.1628 633.551 1 12 3 4 18357.2 1053.46 -2 -13 -3 4 18357.2 1053.46 1 12 3 3 469.683 989.345 -2 -13 -3 3 469.683 989.345 1 -13 -3 2 8996.44 956.936 1 -13 -3 1 92.6747 1104.52 1 13 3 0 14575.6 1833.31 -2 -13 -3 0 14575.6 1833.31 1 13 -3 -1-1125.26 2452.19 -2 -13 3 -1-1125.26 2452.19 1 -13 3 -2 12762.8 2389.71 1 -13 -4 11 1380.95 1349.88 1 -10 4 -11 307.188 2670.87 -2 13 -4 -11 307.188 2670.87 1 -13 -4 10-120.279 1098.15 1 -13 4 9 424.288 727.151 1 11 -4 8 600.670 979.424 -2 -13 4 8 600.670 979.424 1 -13 -4 7 4098.52 1950.61 1 11 -4 7 2616.48 1062.81 -2 -13 4 7 2616.48 1062.81 1 -13 4 6 509.095 674.454 1 -13 -4 5 3.16725 666.489 1 12 4 4 218.419 932.519 -2 -13 -4 4 218.419 932.519 1 12 4 3 845.321 1012.31 -2 -13 -4 3 845.321 1012.31 1 -13 -4 2-244.795 823.117 1 -13 -4 1 1777.26 1352.66 1 -13 4 -2 860.120 2053.24 1 -13 -5 11 574.401 1799.95 1 -10 5 -11 11.1473 2763.21 -2 13 -5 -11 11.1473 2763.21 1 -13 -5 10 11692.1 2228.59 1 -13 -5 9 214.712 1084.15 1 -11 5 -8 16109.5 2072.60 -2 13 -5 -8 16109.5 2072.60 1 11 -5 7-68.7568 1262.62 -2 -13 5 7-68.7568 1262.62 1 -13 5 6 5994.38 846.484 1 13 -5 -5 477.857 933.300 1 12 5 4 18674.5 1399.97 -2 -13 -5 4 18674.5 1399.97 1 12 5 3 243.946 1106.13 -2 -13 -5 3 243.946 1106.13 1 -13 -5 2 7337.74 1060.43 1 13 -5 -1 794.224 1982.31 1 -13 5 0 12722.2 3176.81 -2 13 -5 0 12722.2 3176.81 1 -11 -6 -8 2390.33 1983.83 -2 13 6 -8 2390.33 1983.83 1 -11 6 -7 238.938 1763.53 -2 13 -6 -7 238.938 1763.53 1 -13 6 6 269.163 1390.30 1 -13 6 5 452.953 1384.49 1 12 6 4 1273.24 1798.81 -2 -13 -6 4 1273.24 1798.81 1 12 6 3 129.688 1436.27 -2 -13 -6 3 129.688 1436.27 1 -13 6 2 524.978 1354.22 1 -13 -7 5-8.22292 1657.93 1 12 -1 8 25.5930 1964.25 -2 -14 1 8 25.5930 1964.25 1 ; _shelx_hkl_checksum 28328 _shelx_res_file ; TITL Dodo_5 in P2(1)/n shelx.res created by SHELXL-2019/3 at 08:29:43 on 30-Jan-2024 CELL 0.71073 9.766148 12.578728 16.977626 90.0000 103.8872 90.0000 ZERR 4.00 0.0003 0.0003 0.0005 0.0000 0.003 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H P S Cl Au UNIT 48 108 4 4 20 4 SIZE 0.15 0.07 0.04 TEMP -173 ACTA 60 CONF 2.1 L.S. 6 BOND $H Eqiv $1 1-x, 1-y, -z Eqiv $2 0.5+x, 1.5-y, 0.5+z EQIV $3 0.5+x, 0.5-y, 0.5+z Eqiv $4 1-x, 1-y, 1-z HTAB C23 Cl1 HTAB C22 Cl1 HTAB C33 Cl1 HTAB C13 Cl5_$1 HTAB C12 Cl5 HTAB C31 Cl5_$2 HTAB C12 S1 HTAB C22 S1 HTAB C33 S1 HTAB C21 Cl4_$3 BIND CL1 CL2 RTAB CONT Cl1 Cl2_$4 RTAB CONT S1 Cl4 RTAB CONT S1 Cl5 RTAB CONT S1 AU2 FMAP 2 PLAN 10 WGHT 0.017900 BASF 0.02998 FVAR 1.20405 P1 3 0.492083 0.500469 0.259972 11.00000 0.00877 0.00936 = 0.00956 0.00044 0.00303 0.00057 S1 4 0.289160 0.525050 0.186103 11.00000 0.00976 0.02515 = 0.01162 -0.00059 0.00220 0.00068 CL1 5 0.156754 0.489957 0.258173 11.00000 0.01239 0.02515 = 0.02398 -0.00284 0.00775 -0.00272 C1 1 0.589758 0.494581 0.175912 11.00000 0.01262 0.02115 = 0.01065 0.00397 0.01007 0.00484 C2 1 0.502326 0.370965 0.318023 11.00000 0.01201 0.00994 = 0.01733 0.00002 0.00176 -0.00116 C3 1 0.539483 0.619299 0.327976 11.00000 0.00940 0.00811 = 0.01193 -0.00023 0.00121 -0.00011 C11 1 0.748842 0.513728 0.209859 11.00000 0.01676 0.01804 = 0.02023 0.00545 0.00963 0.00202 AFIX 137 H11A 2 0.785639 0.462496 0.253266 11.00000 -1.50000 H11B 2 0.763971 0.586113 0.231554 11.00000 -1.50000 H11C 2 0.798098 0.504753 0.166349 11.00000 -1.50000 AFIX 0 C12 1 0.531138 0.578302 0.110058 11.00000 0.01664 0.03115 = 0.01549 0.00688 0.01083 0.00435 AFIX 137 H12A 2 0.579217 0.571551 0.065842 11.00000 -1.50000 H12B 2 0.547250 0.649637 0.133674 11.00000 -1.50000 H12C 2 0.429706 0.566905 0.088820 11.00000 -1.50000 AFIX 0 C13 1 0.566328 0.386901 0.132386 11.00000 0.01827 0.03063 = 0.01232 -0.00532 0.00911 0.00230 AFIX 137 H13A 2 0.612098 0.387118 0.086949 11.00000 -1.50000 H13B 2 0.464954 0.374476 0.111864 11.00000 -1.50000 H13C 2 0.606958 0.330298 0.170529 11.00000 -1.50000 AFIX 0 C21 1 0.655328 0.332670 0.340375 11.00000 0.02444 0.01394 = 0.01786 0.00793 0.00769 0.00668 AFIX 137 H21A 2 0.661551 0.266126 0.371053 11.00000 -1.50000 H21B 2 0.714792 0.386686 0.373639 11.00000 -1.50000 H21C 2 0.687732 0.320647 0.290764 11.00000 -1.50000 AFIX 0 C22 1 0.405187 0.287388 0.266829 11.00000 0.02759 0.01222 = 0.02697 -0.00030 0.01277 -0.00362 AFIX 137 H22A 2 0.431884 0.277283 0.215255 11.00000 -1.50000 H22B 2 0.307143 0.311762 0.256174 11.00000 -1.50000 H22C 2 0.414629 0.219859 0.296432 11.00000 -1.50000 AFIX 0 C23 1 0.452073 0.383801 0.397208 11.00000 0.02112 0.01120 = 0.02063 0.00651 0.00917 -0.00153 AFIX 137 H23A 2 0.456451 0.314866 0.424597 11.00000 -1.50000 H23B 2 0.354722 0.409987 0.384259 11.00000 -1.50000 H23C 2 0.513195 0.434685 0.432954 11.00000 -1.50000 AFIX 0 C31 1 0.677982 0.602806 0.391083 11.00000 0.01644 0.01383 = 0.01753 -0.00551 -0.00045 -0.00035 AFIX 137 H31A 2 0.753578 0.588428 0.363620 11.00000 -1.50000 H31B 2 0.668604 0.542377 0.425844 11.00000 -1.50000 H31C 2 0.700781 0.667011 0.424346 11.00000 -1.50000 AFIX 0 C32 1 0.550811 0.718990 0.277404 11.00000 0.02139 0.01535 = 0.02440 -0.00104 0.00668 -0.00218 AFIX 137 H32A 2 0.569800 0.781178 0.313140 11.00000 -1.50000 H32B 2 0.461964 0.729475 0.236676 11.00000 -1.50000 H32C 2 0.627884 0.709811 0.250185 11.00000 -1.50000 AFIX 0 C33 1 0.418827 0.643254 0.370623 11.00000 0.01937 0.01080 = 0.01700 -0.00210 0.00280 0.00297 AFIX 137 H33A 2 0.403029 0.580920 0.401926 11.00000 -1.50000 H33B 2 0.332170 0.659840 0.329690 11.00000 -1.50000 H33C 2 0.445164 0.704115 0.407159 11.00000 -1.50000 AFIX 0 AU1 6 0.000000 0.500000 0.500000 10.50000 0.00871 0.01398 = 0.01084 0.00063 0.00275 -0.00008 CL2 5 0.039473 0.383364 0.404653 11.00000 0.02405 0.02401 = 0.02229 -0.00840 0.01262 -0.00508 CL3 5 0.105987 0.632171 0.444131 11.00000 0.03304 0.02000 = 0.02908 0.00101 0.01831 -0.00717 AU2 6 0.000000 0.500000 0.000000 10.50000 0.01168 0.01105 = 0.00926 0.00012 0.00256 0.00079 CL4 5 0.168375 0.374783 -0.002867 11.00000 0.01632 0.01560 = 0.02174 -0.00262 0.00605 0.00238 CL5 5 0.155248 0.631665 -0.010764 11.00000 0.01609 0.01556 = 0.02265 0.00405 0.00541 -0.00024 HKLF 5 REM Dodo_5 in P2(1)/n REM wR2 = 0.0449, GooF = S = 0.767, Restrained GooF = 0.767 for all data REM R1 = 0.0223 for 4196 Fo > 4sig(Fo) and 0.0731 for all 8891 data REM 194 parameters refined using 0 restraints END WGHT 0.0179 0.0000 REM Highest difference peak 1.122, deepest hole -0.918, 1-sigma level 0.123 Q1 1 -0.0310 0.5040 0.0443 11.00000 0.05 1.12 Q2 1 0.0294 0.4999 0.4526 11.00000 0.05 0.99 Q3 1 0.0767 0.5031 0.4893 11.00000 0.05 0.92 Q4 1 0.0003 0.4350 0.5002 11.00000 0.05 0.89 Q5 1 -0.0813 0.4989 0.0144 11.00000 0.05 0.85 Q6 1 0.0008 0.4326 -0.0022 11.00000 0.05 0.77 Q7 1 -0.0964 0.4781 -0.0005 11.00000 0.05 0.72 Q8 1 -0.0962 0.5271 -0.0009 11.00000 0.05 0.68 Q9 1 -0.0218 0.5604 0.4663 11.00000 0.05 0.64 Q10 1 -0.0733 0.5048 0.4549 11.00000 0.05 0.64 ; _shelx_res_checksum 12472 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.49208(10) 0.50047(10) 0.25997(5) 0.00909(17) Uani d 1 . . S S1 0.28916(10) 0.52505(7) 0.18610(5) 0.0156(2) Uani d 1 . . Cl Cl1 0.15675(9) 0.48996(10) 0.25817(5) 0.0199(2) Uani d 1 . . C C1 0.5898(3) 0.4946(4) 0.17591(18) 0.0136(7) Uani d 1 . . C C2 0.5023(4) 0.3710(3) 0.3180(2) 0.0134(9) Uani d 1 . . C C3 0.5395(4) 0.6193(3) 0.3280(2) 0.0100(8) Uani d 1 . . C C11 0.7488(4) 0.5137(3) 0.2099(2) 0.0175(9) Uani d 1 . . H H11A 0.785639 0.462496 0.253266 0.026 Uiso calc 1 . . H H11B 0.763971 0.586113 0.231554 0.026 Uiso calc 1 . . H H11C 0.798098 0.504753 0.166349 0.026 Uiso calc 1 . . C C12 0.5311(4) 0.5783(3) 0.1101(2) 0.0199(10) Uani d 1 . . H H12A 0.579217 0.571551 0.065842 0.030 Uiso calc 1 . . H H12B 0.547250 0.649637 0.133674 0.030 Uiso calc 1 . . H H12C 0.429706 0.566905 0.088820 0.030 Uiso calc 1 . . C C13 0.5663(4) 0.3869(3) 0.1324(2) 0.0195(10) Uani d 1 . . H H13A 0.612098 0.387118 0.086949 0.029 Uiso calc 1 . . H H13B 0.464954 0.374476 0.111864 0.029 Uiso calc 1 . . H H13C 0.606958 0.330298 0.170529 0.029 Uiso calc 1 . . C C21 0.6553(4) 0.3327(3) 0.3404(2) 0.0183(9) Uani d 1 . . H H21A 0.661551 0.266126 0.371053 0.027 Uiso calc 1 . . H H21B 0.714792 0.386686 0.373639 0.027 Uiso calc 1 . . H H21C 0.687732 0.320647 0.290764 0.027 Uiso calc 1 . . C C22 0.4052(5) 0.2874(3) 0.2668(2) 0.0212(10) Uani d 1 . . H H22A 0.431884 0.277283 0.215255 0.032 Uiso calc 1 . . H H22B 0.307143 0.311762 0.256174 0.032 Uiso calc 1 . . H H22C 0.414629 0.219859 0.296432 0.032 Uiso calc 1 . . C C23 0.4521(4) 0.3838(3) 0.3972(2) 0.0169(9) Uani d 1 . . H H23A 0.456451 0.314866 0.424597 0.025 Uiso calc 1 . . H H23B 0.354722 0.409987 0.384259 0.025 Uiso calc 1 . . H H23C 0.513195 0.434685 0.432954 0.025 Uiso calc 1 . . C C31 0.6780(4) 0.6028(3) 0.3911(2) 0.0167(9) Uani d 1 . . H H31A 0.753578 0.588428 0.363620 0.025 Uiso calc 1 . . H H31B 0.668604 0.542377 0.425844 0.025 Uiso calc 1 . . H H31C 0.700781 0.667011 0.424346 0.025 Uiso calc 1 . . C C32 0.5508(5) 0.7190(3) 0.2774(2) 0.0202(9) Uani d 1 . . H H32A 0.569800 0.781178 0.313140 0.030 Uiso calc 1 . . H H32B 0.461964 0.729475 0.236676 0.030 Uiso calc 1 . . H H32C 0.627884 0.709811 0.250185 0.030 Uiso calc 1 . . C C33 0.4188(4) 0.6433(3) 0.3706(2) 0.0160(10) Uani d 1 . . H H33A 0.403029 0.580920 0.401926 0.024 Uiso calc 1 . . H H33B 0.332170 0.659840 0.329690 0.024 Uiso calc 1 . . H H33C 0.445164 0.704115 0.407159 0.024 Uiso calc 1 . . Au Au1 0.000000 0.500000 0.500000 0.01111(5) Uani d 1 . . Cl Cl2 0.03947(11) 0.38336(8) 0.40465(6) 0.0223(2) Uani d 1 . . Cl Cl3 0.10599(12) 0.63217(8) 0.44413(6) 0.0255(2) Uani d 1 . . Au Au2 0.000000 0.500000 0.000000 0.01066(5) Uani d 1 . . Cl Cl4 0.16838(12) 0.37478(9) -0.00287(6) 0.0176(2) Uani d 1 . . Cl Cl5 0.15525(12) 0.63167(9) -0.01076(6) 0.0180(2) 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 0.0088(4) 0.0094(3) 0.0096(4) 0.0006(6) 0.0030(3) 0.0004(6) S1 0.0098(4) 0.0252(7) 0.0116(4) 0.0007(4) 0.0022(4) -0.0006(4) Cl1 0.0124(4) 0.0251(6) 0.0240(4) -0.0027(5) 0.0078(4) -0.0028(5) C1 0.0126(16) 0.0211(19) 0.0106(14) 0.005(2) 0.0101(13) 0.004(2) C2 0.012(2) 0.010(2) 0.017(2) -0.0012(17) 0.0018(17) 0.0000(17) C3 0.009(2) 0.0081(19) 0.0119(18) -0.0001(16) 0.0012(16) -0.0002(16) C11 0.0168(19) 0.018(3) 0.0202(17) 0.0020(19) 0.0096(15) 0.0055(18) C12 0.017(2) 0.031(3) 0.015(2) 0.004(2) 0.0108(18) 0.0069(18) C13 0.018(2) 0.031(3) 0.012(2) 0.002(2) 0.0091(18) -0.0053(19) C21 0.024(2) 0.014(2) 0.018(2) 0.0067(18) 0.0077(18) 0.0079(16) C22 0.028(3) 0.012(2) 0.027(2) -0.0036(18) 0.013(2) -0.0003(17) C23 0.021(2) 0.011(2) 0.021(2) -0.0015(19) 0.0092(19) 0.0065(18) C31 0.016(2) 0.014(2) 0.0175(19) -0.0004(17) -0.0005(17) -0.0055(16) C32 0.021(2) 0.015(2) 0.024(2) -0.0022(18) 0.0067(18) -0.0010(17) C33 0.019(2) 0.011(2) 0.017(2) 0.0030(18) 0.0028(18) -0.0021(16) Au1 0.00871(10) 0.01398(11) 0.01084(10) -0.00008(14) 0.00275(8) 0.00063(13) Cl2 0.0241(6) 0.0240(6) 0.0223(5) -0.0051(5) 0.0126(5) -0.0084(4) Cl3 0.0330(6) 0.0200(6) 0.0291(6) -0.0072(5) 0.0183(5) 0.0010(5) Au2 0.01168(10) 0.01105(10) 0.00926(9) 0.00079(14) 0.00256(8) 0.00012(13) Cl4 0.0163(6) 0.0156(6) 0.0217(5) 0.0024(5) 0.0060(5) -0.0026(5) Cl5 0.0161(6) 0.0156(6) 0.0227(5) -0.0002(5) 0.0054(5) 0.0040(5) 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' Cl Cl 0.1484 0.1585 '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 C2 . . 112.97(15) ? C3 P1 C1 . . 113.5(2) ? C2 P1 C1 . . 112.6(2) ? C3 P1 S1 . . 107.96(13) ? C2 P1 S1 . . 111.23(13) ? C1 P1 S1 . . 97.43(11) ? Cl1 S1 P1 . . 104.74(5) y S1 Cl1 Cl2 . . 159.83(6) ? C13 C1 C11 . . 109.8(3) ? C13 C1 C12 . . 105.5(3) ? C11 C1 C12 . . 109.3(3) ? C13 C1 P1 . . 110.7(3) ? C11 C1 P1 . . 110.9(2) ? C12 C1 P1 . . 110.6(3) ? C21 C2 C22 . . 111.0(3) ? C21 C2 C23 . . 108.2(3) ? C22 C2 C23 . . 106.3(3) ? C21 C2 P1 . . 109.1(3) ? C22 C2 P1 . . 110.2(3) ? C23 C2 P1 . . 112.0(3) ? C31 C3 C32 . . 109.4(3) ? C31 C3 C33 . . 110.1(3) ? C32 C3 C33 . . 105.4(3) ? C31 C3 P1 . . 111.7(3) ? C32 C3 P1 . . 110.2(3) ? C33 C3 P1 . . 109.8(3) ? 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 ? C3 C33 H33A . . 109.5 ? C3 C33 H33B . . 109.5 ? H33A C33 H33B . . 109.5 ? C3 C33 H33C . . 109.5 ? H33A C33 H33C . . 109.5 ? H33B C33 H33C . . 109.5 ? Cl3 Au1 Cl3 . 3_566 180.0 ? Cl3 Au1 Cl2 . 3_566 89.84(4) ? Cl3 Au1 Cl2 3_566 3_566 90.16(4) ? Cl3 Au1 Cl2 . . 90.16(4) ? Cl3 Au1 Cl2 3_566 . 89.84(4) ? Cl2 Au1 Cl2 3_566 . 180.0 ? Au1 Cl2 Cl1 . . 115.19(4) ? Cl5 Au2 Cl5 . 3_565 180.0 ? Cl5 Au2 Cl4 . 3_565 89.82(3) ? Cl5 Au2 Cl4 3_565 3_565 90.18(3) ? Cl5 Au2 Cl4 . . 90.18(3) ? Cl5 Au2 Cl4 3_565 . 89.82(3) ? Cl4 Au2 Cl4 3_565 . 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 . 1.877(4) ? P1 C2 . 1.894(4) ? P1 C1 . 1.899(3) ? P1 S1 . 2.0983(13) y S1 Cl1 . 2.0307(13) y Cl1 Cl2 . 3.2652(14) ? C1 C13 . 1.534(6) ? C1 C11 . 1.541(5) ? C1 C12 . 1.543(5) ? C2 C21 . 1.529(5) ? C2 C22 . 1.538(5) ? C2 C23 . 1.546(5) ? C3 C31 . 1.525(5) ? C3 C32 . 1.539(5) ? C3 C33 . 1.553(5) ? 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 ? C33 H33A . 0.9800 ? C33 H33B . 0.9800 ? C33 H33C . 0.9800 ? Au1 Cl3 . 2.2818(10) y Au1 Cl3 3_566 2.2818(10) ? Au1 Cl2 3_566 2.2850(10) ? Au1 Cl2 . 2.2850(10) y Au2 Cl5 . 2.2821(11) y Au2 Cl5 3_565 2.2822(11) ? Au2 Cl4 3_565 2.2859(11) ? Au2 Cl4 . 2.2860(11) y 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 C23 H23B Cl1 . 0.98 2.71 3.522(4) 140.5 yes C22 H22B Cl1 . 0.98 2.68 3.497(4) 140.5 yes C33 H33B Cl1 . 0.98 2.82 3.401(4) 118.4 yes C13 H13A Cl5 3_665 0.98 2.88 3.796(4) 155.6 yes C12 H12C Cl5 . 0.98 2.92 3.810(4) 151.4 yes C31 H31C Cl5 4_676 0.98 2.84 3.763(4) 157.5 yes C12 H12C S1 . 0.98 2.44 3.027(4) 117.7 yes C22 H22B S1 . 0.98 2.92 3.370(4) 108.8 yes C33 H33B S1 . 0.98 2.92 3.424(4) 113.3 yes C21 H21A Cl4 4_666 0.98 2.77 3.708(4) 160.9 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 S1 Cl1 . . . . -78.89(15) ? C2 P1 S1 Cl1 . . . . 45.59(15) ? C1 P1 S1 Cl1 . . . . 163.38(16) y P1 S1 Cl1 Cl2 . . . . -25.47(19) ? C3 P1 C1 C13 . . . . 170.0(2) ? C2 P1 C1 C13 . . . . 40.0(3) ? S1 P1 C1 C13 . . . . -76.7(3) ? C3 P1 C1 C11 . . . . 47.9(4) ? C2 P1 C1 C11 . . . . -82.0(3) ? S1 P1 C1 C11 . . . . 161.2(3) ? C3 P1 C1 C12 . . . . -73.4(3) ? C2 P1 C1 C12 . . . . 156.6(3) ? S1 P1 C1 C12 . . . . 39.9(3) ? C3 P1 C2 C21 . . . . -82.7(3) ? C1 P1 C2 C21 . . . . 47.6(3) ? S1 P1 C2 C21 . . . . 155.8(2) ? C3 P1 C2 C22 . . . . 155.2(3) ? C1 P1 C2 C22 . . . . -74.5(3) ? S1 P1 C2 C22 . . . . 33.6(3) ? C3 P1 C2 C23 . . . . 37.1(3) ? C1 P1 C2 C23 . . . . 167.3(3) ? S1 P1 C2 C23 . . . . -84.5(3) ? C2 P1 C3 C31 . . . . 49.6(3) ? C1 P1 C3 C31 . . . . -80.1(3) ? S1 P1 C3 C31 . . . . 173.0(2) ? C2 P1 C3 C32 . . . . 171.5(3) ? C1 P1 C3 C32 . . . . 41.7(3) ? S1 P1 C3 C32 . . . . -65.1(3) ? C2 P1 C3 C33 . . . . -72.8(3) ? C1 P1 C3 C33 . . . . 157.5(2) ? S1 P1 C3 C33 . . . . 50.6(3) ?