#------------------------------------------------------------------------------ #$Date: 2024-08-01 05:19:28 +0300 (Thu, 01 Aug 2024) $ #$Revision: 293619 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023215.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_2023215 loop_ _publ_author_name 'D\"oring, Cindy' 'Jones, Peter G.' _publ_section_title ; Crystal structures of seven gold(III) complexes of the form LAuX 3 (L = substituted pyridine, X = Cl or Br) ; _journal_coeditor_code WM5729 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 894 _journal_page_last 909 _journal_paper_doi 10.1107/S2056989024007266 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Au Cl3 (C6 H7 N)]' _chemical_formula_moiety 'C6 H7 Au Cl3 N' _chemical_formula_sum 'C6 H7 Au Cl3 N' _chemical_formula_weight 396.44 _chemical_name_systematic ; Trichlorido(2-methylpyridine-\kN)gold(III) ; _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 SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 103.920(12) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.8077(8) _cell_length_b 16.4881(15) _cell_length_c 7.6929(9) _cell_measurement_reflns_used 5189 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.7680 _cell_measurement_theta_min 2.9720 _cell_volume 961.26(18) _computing_cell_refinement ; CrysAlisPro, Version 1.171.37.31 (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro, Version 1.171.37.31 (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlisPro, Version 1.171.37.31 (Rigaku OD, 2020) ; _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 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos' _diffrn_measurement_method '\w scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents - _diffrn_reflns_av_unetI/netI 0.0328 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3603 _diffrn_reflns_theta_full 28.000 _diffrn_reflns_theta_max 28.283 _diffrn_reflns_theta_min 2.958 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 16.073 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.25360 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2020) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.739 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_diff_density_max 4.519 _refine_diff_density_min -0.871 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 3603 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.999 _refine_ls_R_factor_all 0.0349 _refine_ls_R_factor_gt 0.0251 _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^)+(0.0258P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0485 _refine_ls_wR_factor_ref 0.0498 _reflns_number_gt 2910 _reflns_number_total 3603 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5729.cif _cod_data_source_block 1b _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2023215 _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 0.739 _shelx_hkl_file ; -1 0 2 198213. 613.376 -2 0 0 2 198213. 613.376 1 0 0 3 41.6406 77.1967 1 2 0 -4 94692.5 592.955 -2 0 0 -4 94692.5 592.955 1 0 0 5 28.1698 111.261 1 3 0 -6 49028.6 595.374 -2 0 0 -6 49028.6 595.374 1 0 0 -7 114.134 255.881 1 4 0 -8 4851.53 493.173 -2 0 0 -8 4851.53 493.173 1 0 0 -9-77.3393 397.683 1 4 0 -9 197.223 2010.00 -2 0 0 -9 197.223 2010.00 1 -5 0 10 23633.9 1542.66 -2 0 0 10 23633.9 1542.66 1 0 1 1 9042.35 182.822 1 -1 -1 2 15869.1 145.302 -2 0 1 2 15869.1 145.302 1 0 1 3 86062.8 274.136 1 2 -1 -4 4306.44 121.720 -2 0 1 -4 4306.44 121.720 1 0 1 -5 33370.1 245.085 1 3 -1 -6 813.320 145.369 -2 0 1 -6 813.320 145.369 1 0 1 -7 68723.9 553.241 1 4 1 -8 284.030 301.240 -2 0 -1 -8 284.030 301.240 1 0 1 -9 13287.2 470.016 1 4 -1 -9 22170.3 1520.19 -2 0 1 -9 22170.3 1520.19 1 -5 1 10 113.073 717.687 -2 0 -1 10 113.073 717.687 1 0 2 -1 4291.55 91.2239 1 -1 -2 2 25373.5 215.569 -2 0 2 2 25373.5 215.569 1 0 -2 3 3535.45 78.4058 1 2 2 -4 60543.2 338.001 -2 0 -2 -4 60543.2 338.001 1 0 2 5 65.1589 80.1985 1 -3 -2 6 42274.6 418.019 -2 0 2 6 42274.6 418.019 1 0 -2 -7 27.9663 159.772 1 -4 -2 8 1272.81 328.787 -2 0 2 8 1272.81 328.787 1 0 -2 -9 29.6239 311.535 1 -4 -2 9 108.769 1012.86 -2 0 2 9 108.769 1012.86 1 -5 -2 10 21857.8 1131.17 -2 0 2 10 21857.8 1131.17 1 0 3 0 541.187 314.413 -2 0 -3 0 541.187 314.413 1 0 -3 1 2098.98 86.3007 1 -1 -3 2 1289.82 97.3827 -2 0 3 2 1289.82 97.3827 1 0 3 3 38442.4 207.344 1 2 3 -4 3345.06 120.972 -2 0 -3 -4 3345.06 120.972 1 0 -3 -5 12363.5 171.084 1 3 3 -6 3593.25 199.778 -2 0 -3 -6 3593.25 199.778 1 0 -3 -7 40112.5 423.117 1 -4 -3 8 1911.99 323.995 -2 0 3 8 1911.99 323.995 1 0 -3 9 7029.09 409.326 1 4 3 -9 17098.8 1643.04 -2 0 -3 -9 17098.8 1643.04 1 -5 3 10 1297.91 1012.63 -2 0 -3 10 1297.91 1012.63 1 0 4 0 273002. 1334.19 -2 0 -4 0 273002. 1334.19 1 0 4 1 4596.29 124.532 1 -1 -4 2 17506.7 208.408 -2 0 4 2 17506.7 208.408 1 0 -4 3 9247.74 123.749 1 2 4 -4 42565.1 319.349 -2 0 -4 -4 42565.1 319.349 1 0 -4 5 144.102 90.0774 1 -3 -4 6 28319.7 403.818 -2 0 4 6 28319.7 403.818 1 0 -4 7 375.167 159.123 1 -4 4 8 915.079 290.438 -2 0 -4 8 915.079 290.438 1 0 -4 -9 178.942 342.453 1 -4 4 9 378.754 1100.66 -2 0 -4 9 378.754 1100.66 1 5 -4 -10 17534.2 1636.42 -2 0 4 -10 17534.2 1636.42 1 0 -5 0 137.813 236.269 -2 0 5 0 137.813 236.269 1 0 5 -1 682.272 98.9673 1 1 -5 -2 11682.1 217.706 -2 0 5 -2 11682.1 217.706 1 0 -5 -3 26205.4 211.503 1 -2 -5 4 36829.7 317.077 -2 0 5 4 36829.7 317.077 1 0 -5 5 9090.55 182.577 1 -3 -5 6 12248.3 300.510 -2 0 5 6 12248.3 300.510 1 0 -5 -7 30156.0 402.544 1 4 -5 -8 6388.89 358.907 -2 0 5 -8 6388.89 358.907 1 0 5 -9 6138.04 441.401 1 4 5 -9 12275.6 1179.73 -2 0 -5 -9 12275.6 1179.73 1 5 5 -10 8215.60 1262.42 -2 0 -5 -10 8215.60 1262.42 1 0 -6 0 293403. 1431.69 -2 0 6 0 293403. 1431.69 1 0 6 -1 32482.1 276.866 1 1 -6 -2 39953.3 406.368 -2 0 6 -2 39953.3 406.368 1 0 6 -3 36958.2 274.418 1 -2 -6 4 43765.6 386.369 -2 0 6 4 43765.6 386.369 1 0 -6 -5 3066.50 150.376 1 -3 -6 6 22265.1 380.363 -2 0 6 6 22265.1 380.363 1 0 6 -7 487.652 179.909 1 0 -6 -8 761.361 738.839 1 4 6 -8 608.782 295.882 -2 0 -6 -8 608.782 295.882 1 0 6 9 812.380 339.031 1 4 6 -9 1916.42 1209.89 -2 0 -6 -9 1916.42 1209.89 1 5 6 -10 13118.9 1949.16 -2 0 -6 -10 13118.9 1949.16 1 0 7 0 139.500 219.974 -2 0 -7 0 139.500 219.974 1 0 -7 1 2281.59 135.984 1 -1 7 2 26136.6 352.573 -2 0 -7 2 26136.6 352.573 1 0 7 -3 40927.7 328.944 1 2 -7 -4 67613.5 557.033 -2 0 7 -4 67613.5 557.033 1 0 7 -5 19672.8 287.048 1 0 -7 -6 25591.9 1306.78 1 3 -7 -6 25708.5 436.022 -2 0 7 -6 25708.5 436.022 1 0 -7 -7 30735.3 448.612 1 -4 -7 8 13092.2 418.115 -2 0 7 8 13092.2 418.115 1 0 -7 -9 5748.98 350.716 1 4 7 -9 9808.73 1151.69 -2 0 -7 -9 9808.73 1151.69 1 0 8 0 213029. 1125.37 -2 0 -8 0 213029. 1125.37 1 0 8 -1 57605.3 418.356 1 1 8 -2 33453.1 418.842 -2 0 -8 -2 33453.1 418.842 1 0 -8 3 48548.3 384.114 1 -2 8 4 31019.6 420.350 -2 0 -8 4 31019.6 420.350 1 0 -8 -5 2222.25 161.167 1 -3 8 6 18363.3 416.965 -2 0 -8 6 18363.3 416.965 1 0 8 7 969.534 203.428 1 4 8 -8 1106.13 301.578 -2 0 -8 -8 1106.13 301.578 1 0 -8 9 1479.88 327.539 1 -4 -8 9 3977.99 1266.72 -2 0 8 9 3977.99 1266.72 1 0 9 0 303.572 189.720 -2 0 -9 0 303.572 189.720 1 0 -9 1 220.123 120.460 1 1 -9 -2 21798.7 361.038 -2 0 9 -2 21798.7 361.038 1 0 -9 -3 17425.3 268.284 1 2 -9 -4 47411.9 547.359 -2 0 9 -4 47411.9 547.359 1 0 -9 -5 10009.9 255.652 1 -3 -9 6 23114.7 515.714 -2 0 9 6 23114.7 515.714 1 0 -9 -7 17269.9 393.951 1 -4 -9 8 13866.7 476.576 -2 0 9 8 13866.7 476.576 1 0 9 -9 4399.66 394.505 1 4 9 -9 6708.41 2052.71 -2 0 -9 -9 6708.41 2052.71 1 0 10 0 64731.4 645.282 -2 0 -10 0 64731.4 645.282 1 0 10 1 23240.3 326.891 1 1 -10 -2 16469.4 400.679 -2 0 10 -2 16469.4 400.679 1 0 -10 -3 26337.5 376.829 1 2 -10 -4 16470.3 429.815 -2 0 10 -4 16470.3 429.815 1 0 -10 5 943.971 191.418 1 3 -10 -6 10937.5 448.388 -2 0 10 -6 10937.5 448.388 1 0 -10 7 895.550 254.037 1 4 -10 -8 518.366 367.827 -2 0 10 -8 518.366 367.827 1 0 -10 9 782.236 454.127 1 4 10 -9 2402.97 1541.83 -2 0 -10 -9 2402.97 1541.83 1 0 -11 0 155.438 222.117 -2 0 11 0 155.438 222.117 1 0 -11 1 236.087 145.691 1 -1 -11 2 17766.1 453.867 -2 0 11 2 17766.1 453.867 1 0 11 3 3952.43 225.733 1 -2 11 4 45954.3 710.751 -2 0 -11 4 45954.3 710.751 1 0 11 5 2133.78 226.428 1 -3 -11 6 23960.2 634.747 -2 0 11 6 23960.2 634.747 1 0 11 -7 4557.68 332.464 1 4 11 -8 17135.7 606.791 -2 0 -11 -8 17135.7 606.791 1 0 -11 9 1095.49 844.094 1 4 11 -9 3278.88 2058.42 -2 0 -11 -9 3278.88 2058.42 1 0 -12 0 4413.80 302.896 -2 0 12 0 4413.80 302.896 1 0 12 1 31864.3 439.227 1 -1 -12 2 672.644 256.166 -2 0 12 2 672.644 256.166 1 0 -12 -3 33093.9 495.461 1 -2 -12 4 3221.50 337.538 -2 0 12 4 3221.50 337.538 1 0 12 5 2949.28 271.847 1 -3 12 6 974.941 376.701 -2 0 -12 6 974.941 376.701 1 0 12 7 917.881 331.932 1 4 -12 -8 164.154 437.165 -2 0 12 -8 164.154 437.165 1 0 -13 0 143.175 270.413 -2 0 13 0 143.175 270.413 1 0 -13 1 418.753 196.242 1 -1 -13 2 20122.5 571.316 -2 0 13 2 20122.5 571.316 1 0 13 3 1075.80 221.569 1 -2 -13 4 48620.7 883.812 -2 0 13 4 48620.7 883.812 1 0 13 -5 99.5946 261.058 1 -3 -13 6 22951.1 729.440 -2 0 13 6 22951.1 729.440 1 0 -13 7 180.060 333.781 1 -4 13 8 17208.0 695.863 -2 0 -13 8 17208.0 695.863 1 0 14 0 488.409 299.009 -2 0 -14 0 488.409 299.009 1 0 14 1 52486.1 590.053 1 -1 14 2 362.255 307.659 -2 0 -14 2 362.255 307.659 1 0 -14 3 33937.2 587.578 1 -2 -14 4 2111.95 373.176 -2 0 14 4 2111.95 373.176 1 0 14 5 2192.67 309.604 1 -3 -14 6 990.165 425.169 -2 0 14 6 990.165 425.169 1 0 14 7 784.270 363.973 1 4 14 -8 883.016 1030.42 -2 0 -14 -8 883.016 1030.42 1 0 -15 0 69.1269 380.859 -2 0 15 0 69.1269 380.859 1 0 15 1 914.316 209.771 1 -1 -15 2 34120.4 802.155 -2 0 15 2 34120.4 802.155 1 0 15 3 136.937 264.739 1 -2 15 4 58075.9 1071.58 -2 0 -15 4 58075.9 1071.58 1 0 15 5 292.272 310.370 1 3 15 -6 30085.4 865.623 -2 0 -15 -6 30085.4 865.623 1 0 -15 -7 126.128 384.555 1 0 -16 0 419.161 367.854 -2 0 16 0 419.161 367.854 1 0 16 -1 38646.2 568.846 1 1 -16 -2 954.649 369.109 -2 0 16 -2 954.649 369.109 1 0 16 3 28651.1 634.851 1 2 -16 -4 605.285 403.591 -2 0 16 -4 605.285 403.591 1 0 16 -5 3522.84 402.332 1 3 16 -6 511.688 479.380 -2 0 -16 -6 511.688 479.380 1 0 16 7 740.073 714.179 1 0 -17 0 201.520 368.233 -2 0 17 0 201.520 368.233 1 0 17 -1 543.937 253.967 1 -1 -17 2 19961.5 649.220 -2 0 17 2 19961.5 649.220 1 0 17 3-57.2245 303.725 1 -2 17 4 30608.3 869.564 -2 0 -17 4 30608.3 869.564 1 0 -17 -5-378.643 397.437 1 3 17 -6 19414.0 831.247 -2 0 -17 -6 19414.0 831.247 1 0 17 7 453.626 1606.50 1 0 -18 0 5468.30 612.236 -2 0 18 0 5468.30 612.236 1 0 18 -1 19958.3 512.509 1 -1 -18 2 670.967 348.138 -2 0 18 2 670.967 348.138 1 0 18 3 12270.5 518.906 1 2 18 -4 426.611 430.819 -2 0 -18 -4 426.611 430.819 1 0 18 -5 1078.09 427.045 1 -3 -18 6 2197.11 1224.48 -2 0 18 6 2197.11 1224.48 1 0 19 0-29.2088 529.107 -2 0 -19 0-29.2088 529.107 1 0 19 -1 1466.77 294.380 1 -1 19 2 9508.75 541.600 -2 0 -19 2 9508.75 541.600 1 0 19 -3 1741.84 339.025 1 -2 -19 4 12406.5 707.218 -2 0 19 4 12406.5 707.218 1 0 -19 -5 1012.26 516.897 1 0 20 0 21408.0 1017.51 -2 0 -20 0 21408.0 1017.51 1 0 20 -1 9971.81 413.927 1 -1 -20 2 5785.74 495.915 -2 0 20 2 5785.74 495.915 1 0 20 3 6701.92 443.803 1 2 -20 -4 2358.98 537.171 -2 0 20 -4 2358.98 537.171 1 0 21 0 368.711 543.367 -2 0 -21 0 368.711 543.367 1 0 21 -1 1146.29 318.095 1 -1 21 2 9784.02 602.410 -2 0 -21 2 9784.02 602.410 1 0 21 3 2671.23 425.587 1 -2 21 4 9792.45 1602.79 -2 0 -21 4 9792.45 1602.79 1 0 22 0 28243.9 1316.93 -2 0 -22 0 28243.9 1316.93 1 0 -22 1 13153.6 786.479 1 -1 -22 2 7868.28 868.324 -2 0 22 2 7868.28 868.324 1 0 -23 0 792.823 1277.33 -2 0 23 0 792.823 1277.33 1 4 0 -10 29786.0 1154.33 -2 1 0 -10 29786.0 1154.33 1 1 0 -9-53.3246 384.332 1 3 0 -9 1222.82 2829.68 -2 1 0 -9 1222.82 2829.68 1 -3 0 8 46126.6 930.332 -2 -1 0 8 46126.6 930.332 1 -1 0 7-0.08749 188.078 1 2 0 -6 97570.7 848.923 -2 1 0 -6 97570.7 848.923 1 1 0 -5 13.8172 118.400 1 1 0 -4 258578. 1102.70 -2 1 0 -4 258578. 1102.70 1 1 0 -3 6.71184 79.2557 1 0 0 2 178086. 642.793 -2 -1 0 2 178086. 642.793 1 -1 0 1 25.5353 81.1761 1 1 0 1 92.2482 68.3137 1 -2 0 2 66884.7 383.922 -2 1 0 2 66884.7 383.922 1 -1 0 -3 30.1355 67.4309 1 -3 0 4 140969. 645.042 -2 1 0 4 140969. 645.042 1 -1 0 -5 79.5127 116.572 1 4 0 -6 53936.6 779.875 -2 -1 0 -6 53936.6 779.875 1 1 0 7-9.18318 280.744 1 5 0 -8 32403.0 900.149 -2 -1 0 -8 32403.0 900.149 1 -1 0 -9 171.413 500.694 1 5 0 -9 770.930 1610.95 -2 -1 0 -9 770.930 1610.95 1 -6 0 10 25224.0 3725.64 -2 1 0 10 25224.0 3725.64 1 -4 -1 10 635.984 463.591 -2 -1 1 10 635.984 463.591 1 1 1 -9 4627.19 338.259 1 3 -1 -9 6043.12 1518.47 -2 1 1 -9 6043.12 1518.47 1 -3 -1 8 349.780 260.256 -2 -1 1 8 349.780 260.256 1 1 1 -7 1741.44 154.231 1 2 -1 -6 634.896 147.400 -2 1 1 -6 634.896 147.400 1 1 -1 -5 6586.08 130.238 1 -1 -1 4 6622.72 145.787 -2 -1 1 4 6622.72 145.787 1 -1 1 3 123299. 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239.667 340.655 2 5 -13 -5 1283.51 295.598 2 5 -13 -3 1846.52 272.056 2 5 -13 -1 2058.60 270.008 2 5 13 1 1080.37 309.878 2 5 13 3 116.690 343.431 2 5 13 5-24.8949 411.772 2 -5 13 -6 10523.9 1719.65 2 5 -14 -7 18671.4 617.982 2 5 -14 -5 10216.6 485.933 2 5 -14 -3 14188.7 447.023 2 5 -14 -1 2259.84 305.799 2 5 14 1 165.130 288.470 2 5 14 3 5425.46 444.723 2 5 -14 5 4861.31 627.591 2 5 15 -7-1172.61 746.361 2 5 -15 -5-52.7556 358.675 2 5 -15 -3 167.282 309.561 2 5 -15 -1 27.3567 300.115 2 5 15 1 51.3810 303.870 2 5 15 3-68.8950 365.845 2 -5 -15 -5-348.678 934.282 2 -5 -16 7 13427.6 1579.89 2 5 -16 -5 8183.14 496.538 2 5 -16 -3 11396.2 482.546 2 5 -16 -1 931.726 343.441 2 5 16 1 141.027 318.274 2 5 16 3 5493.23 495.585 2 5 -17 -5 535.365 413.960 2 -5 -17 3 3126.86 396.979 2 5 -17 -1 983.799 364.808 2 5 -17 1 158.153 342.058 2 5 17 3 224.816 557.875 2 5 -18 -5 6680.45 1042.91 2 5 -18 -3 6111.65 488.902 2 5 -18 -1 0.55437 388.976 2 -5 -18 -1 417.755 384.833 2 5 -19 -3 1871.65 551.286 2 5 -19 -1 1147.39 421.708 2 5 -19 1 995.865 655.493 2 5 -20 -1 101.587 702.049 2 6 0 -9 37.3240 525.251 2 6 0 -7 65.3693 321.821 2 -6 0 5 8.21954 243.848 2 -6 0 3-81.2110 175.323 2 -6 0 1-74.2075 179.395 2 6 0 1 81.9666 227.632 2 -6 0 -3-84.9725 296.573 2 6 0 5-4.81931 286.839 2 6 1 -9 5929.53 470.931 2 6 1 -7 29522.2 553.080 2 6 -1 -5 10840.2 312.206 2 6 1 -3 18489.7 267.189 2 -6 -1 1 2125.49 155.584 2 -6 -1 -1 335.445 167.567 2 -6 -1 -3 8405.10 307.355 2 6 1 5 4608.40 282.924 2 6 1 7 11912.9 930.723 2 6 2 -9-28.6080 390.385 2 6 2 -7 230.466 239.263 2 6 -2 -5 1158.30 195.859 2 6 2 -3 3164.55 163.700 2 6 2 -1 1276.03 142.894 2 6 2 1 395.016 187.871 2 6 2 3 226.204 194.309 2 -6 2 -5-147.836 234.516 2 6 2 7-185.882 655.557 2 6 3 -9 7376.63 518.992 2 -6 -3 7 32341.1 546.537 2 6 -3 -5 16096.2 366.484 2 6 -3 -3 23214.9 307.226 2 6 3 -1 1950.57 164.095 2 6 3 1 1910.44 204.885 2 6 -3 3 17034.1 365.940 2 -6 -3 -5 9589.78 346.546 2 6 3 7 12587.2 992.629 2 6 4 -9 224.916 375.464 2 6 4 -7 132.083 247.053 2 6 -4 -5 444.963 194.014 2 6 -4 -3 7986.73 217.931 2 6 -4 -1 9495.01 243.948 2 -6 -4 -1 6749.57 291.487 2 6 4 3 4627.25 246.117 2 6 4 5 292.381 235.200 2 6 4 6 7325.68 2544.77 2 6 -4 7 77.0549 1134.06 2 6 5 -9 6850.04 465.349 2 6 5 -7 25603.8 493.723 2 6 -5 -5 10284.0 298.952 2 6 -5 -3 12296.4 268.673 2 6 5 -1 419.669 160.936 2 6 5 1 810.199 212.402 2 6 -5 3 10170.6 311.414 2 6 -5 5 6185.68 314.339 2 6 6 -9 822.161 370.142 2 6 6 -7 659.765 245.977 2 6 -6 -5-21.9141 182.898 2 6 -6 -3 4128.34 200.737 2 6 6 -1 4095.15 215.290 2 6 6 1 4848.89 279.496 2 6 -6 3 6917.44 319.381 2 6 6 5 897.423 250.713 2 6 7 -9 3149.48 478.236 2 6 -7 -7 14653.1 395.188 2 6 -7 -5 7038.79 272.021 2 6 -7 -3 10328.0 276.001 2 6 7 -1 354.215 163.410 2 6 7 1 133.062 202.936 2 6 -7 3 5327.50 307.963 2 6 7 5 3098.00 287.823 2 6 8 -9 1060.91 520.947 2 6 -8 -7 442.786 237.815 2 6 -8 -5 671.146 211.247 2 6 -8 -3 12885.9 325.374 2 6 -8 -1 12161.4 325.020 2 6 -8 1 8597.59 330.836 2 6 -8 3 7210.85 354.010 2 6 8 5 602.300 258.685 2 6 9 -9 1258.65 1050.29 2 6 -9 -7 5526.45 326.959 2 6 -9 -5 2632.53 257.859 2 -6 -9 3 5963.56 279.803 2 6 9 -1 814.166 193.310 2 6 9 1 283.377 231.640 2 6 9 3 1615.50 282.442 2 6 9 5 1173.36 300.360 2 6 -10 -7 392.316 271.259 2 6 -10 -5 3280.81 280.592 2 -6 -10 3 21536.0 462.173 2 6 -10 -1 20320.3 425.887 2 6 -10 1 15012.3 435.936 2 -6 -10 -3 11227.5 428.545 2 6 10 5 361.825 336.487 2 6 -11 -7 3867.62 331.894 2 6 -11 -5 3159.29 332.029 2 6 -11 -3 4389.67 305.615 2 6 11 -1 57.1708 220.055 2 6 11 1 122.756 255.621 2 6 11 3 1726.34 320.939 2 6 -11 5 1447.21 442.208 2 6 -12 -7 672.042 327.050 2 -6 -12 5 1350.27 311.175 2 6 -12 -3 18731.6 495.201 2 6 -12 -1 20898.0 526.820 2 6 -12 1 15234.8 491.402 2 -6 -12 -3 12230.8 553.650 2 6 -12 5 1075.35 563.996 2 6 -13 -7 1038.63 369.301 2 -6 -13 5 427.883 341.549 2 6 -13 -3 522.336 276.024 2 6 -13 -1 364.360 275.022 2 6 13 1 22.4559 317.342 2 6 13 3 1252.67 381.304 2 -6 -13 -5 976.092 1307.90 2 -6 14 7 135.956 818.570 2 6 -14 -5 541.555 359.862 2 6 -14 -3 10617.8 444.898 2 6 -14 -1 12411.5 526.649 2 6 -14 1 11692.0 524.781 2 6 14 3 9676.99 540.824 2 6 -15 -5-94.8509 375.551 2 6 -15 -3 34.7628 344.285 2 6 -15 -1 411.812 359.282 2 6 15 1 192.765 340.336 2 6 15 3-59.2916 392.904 2 6 -16 -5 1251.66 406.059 2 6 -16 -3 9295.02 557.997 2 6 -16 -1 11038.8 557.432 2 6 16 1 10183.6 500.068 2 -6 -16 -3 7301.34 1279.20 2 6 -17 -5 371.366 1137.39 2 6 -17 -3 77.3366 388.581 2 6 -17 -1-8.95316 409.363 2 6 -17 1 1154.88 420.389 2 -6 -18 3 8240.09 714.332 2 6 -18 -1 11986.2 655.532 2 6 -18 1 9700.42 1540.64 2 6 -19 -1 421.288 1211.61 2 7 0 -9 29.9230 529.584 2 7 0 -7 67.2888 355.425 2 -7 0 5 32.8078 358.406 2 7 0 -3-86.0738 218.033 2 -7 0 1-21.4505 243.034 2 -7 0 -1-309.290 358.766 2 -7 0 -3-125.483 342.333 2 7 0 5-155.900 430.631 2 7 1 -9 1733.45 436.333 2 7 1 -7 526.229 268.026 2 -7 -1 5 676.562 237.968 2 7 -1 -3 16102.1 294.923 2 -7 -1 1 15825.6 343.881 2 -7 -1 -1 14481.8 463.078 2 -7 -1 -3 11549.4 397.341 2 7 1 5 1541.26 318.339 2 7 2 -9 934.262 488.907 2 7 2 -7 1474.42 276.656 2 7 -2 -5 108.084 224.372 2 7 2 -3 161.919 157.413 2 7 2 -1-40.8452 184.144 2 7 2 1 236.276 254.796 2 7 2 3 906.738 266.383 2 -7 2 -5 551.845 306.093 2 7 2 6 8163.11 1588.97 2 7 -3 -9 2641.84 601.650 2 -7 -3 7 274.624 279.240 2 7 -3 -5 2781.25 247.909 2 7 -3 -3 28585.4 387.593 2 7 -3 -1 30820.8 528.657 2 -7 -3 -1 23043.5 524.403 2 -7 -3 -3 14130.8 518.658 2 -7 3 -5 1489.54 303.173 2 7 -4 -9 1821.02 560.365 2 -7 -4 7 6371.64 362.302 2 7 -4 -5 3494.17 275.641 2 7 -4 -3 3156.88 200.718 2 7 4 -1 378.761 214.129 2 7 4 1 481.877 246.411 2 7 4 3 1693.43 288.885 2 7 4 5 918.656 299.177 2 7 -5 -9 1504.14 705.569 2 -7 -5 7 92.8919 296.996 2 -7 -5 5 1866.79 236.294 2 7 -5 -3 16883.3 335.901 2 7 -5 -1 19227.2 418.488 2 -7 -5 -1 17273.0 460.671 2 -7 -5 -3 10777.3 448.189 2 7 5 5 1253.28 345.099 2 -7 5 -6 1765.56 1233.80 2 7 -6 -9 640.196 777.469 2 -7 -6 7 5891.57 359.315 2 7 -6 -5 1739.79 238.267 2 7 -6 -3 3598.17 226.646 2 7 6 -1 1123.61 204.568 2 7 6 1-56.8972 247.620 2 7 6 3 1177.25 289.031 2 7 6 5 783.677 348.681 2 7 7 -9 2090.19 1239.36 2 7 7 -7 196.473 289.821 2 7 -7 -5 858.638 245.743 2 7 -7 -3 7860.00 282.686 2 7 -7 -1 9130.47 343.226 2 7 -7 1 8355.26 377.341 2 7 7 3 5251.02 356.748 2 7 7 5 915.069 357.186 2 7 -8 -7 11462.2 432.767 2 7 -8 -5 4035.52 306.146 2 7 -8 -3 4730.78 259.645 2 7 8 -1 757.808 226.271 2 7 8 1 539.656 280.844 2 7 8 3 3145.69 335.157 2 -7 8 -5 2364.83 435.418 2 7 -9 -7 169.315 297.793 2 7 -9 -5 147.493 286.167 2 7 -9 -3 2683.78 247.047 2 7 9 -1 3826.28 282.430 2 7 9 1 3478.76 340.542 2 7 9 3 1708.75 317.350 2 -7 9 -5 234.626 462.966 2 7 -10 -7 17651.8 549.860 2 7 -10 -5 7904.20 412.081 2 7 -10 -3 8011.52 349.554 2 7 10 -1 910.888 250.432 2 7 10 1 1174.34 319.167 2 -7 -10 -3 6419.87 428.763 2 7 -11 -7 205.455 337.160 2 7 -11 -5 330.312 320.246 2 7 -11 -3 1921.82 274.607 2 7 -11 -1 3476.86 341.692 2 7 11 1 3954.83 364.717 2 7 11 3 1933.13 396.732 2 7 -12 -7 17720.4 1047.05 2 7 -12 -5 9067.03 488.732 2 7 -12 -3 9200.22 409.708 2 7 -12 -1 1200.78 339.991 2 7 12 1 492.825 348.185 2 -7 -12 -3 5106.78 500.390 2 -7 13 7-365.771 1065.73 2 7 -13 -5 427.189 364.596 2 7 -13 -3 1029.76 302.810 2 7 -13 -1 1993.13 360.010 2 7 13 1 2031.29 406.957 2 7 13 3 200.922 576.040 2 7 -14 -5 6356.42 493.783 2 -7 -14 3 7425.20 435.672 2 7 -14 -1 734.477 358.474 2 7 14 1 256.304 426.513 2 7 -15 -5 11.1542 661.451 2 7 -15 -3 395.292 369.666 2 7 -15 -1 291.326 432.289 2 7 15 1 19.3017 443.359 2 -7 16 5 4270.91 1622.57 2 -7 -16 3 5811.14 558.998 2 -7 -16 1 876.200 423.310 2 7 -16 1 4.49954 1021.85 2 -7 -17 3 1211.68 674.262 2 -7 -17 1 166.637 1630.90 2 8 0 -9-467.995 1309.58 2 8 0 -7 15.1523 450.439 2 -8 0 5-215.590 482.197 2 8 0 -3 38.2835 287.482 2 8 0 -1 56.6403 390.986 2 -8 0 -1-68.2533 416.352 2 8 0 3-115.834 536.827 2 8 0 5-851.804 631.965 2 8 1 -7 17584.2 519.728 2 -8 -1 5 6647.55 389.514 2 -8 -1 3 9779.43 314.231 2 -8 1 1 872.757 257.606 2 -8 1 -1 297.760 300.051 2 -8 -1 -3 4728.47 440.851 2 -8 -1 -5 2378.18 434.270 2 8 2 -7 234.149 304.581 2 8 -2 -5 43.6710 250.435 2 -8 2 3 1249.13 208.486 2 8 2 -1 1566.36 270.675 2 8 2 1 1357.52 312.129 2 -8 2 -3 924.961 368.714 2 -8 -2 -5-301.525 481.579 2 8 3 -7 25836.6 651.876 2 8 -3 -5 12620.6 417.353 2 8 -3 -3 12415.0 353.052 2 8 3 -1 912.704 262.655 2 8 3 1 661.793 307.010 2 -8 -3 -3 6677.76 479.634 2 -8 -3 -5 6287.93 1546.00 2 -8 -4 7 230.165 319.819 2 8 -4 -5 259.075 265.858 2 8 4 -3 3737.67 259.923 2 8 4 -1 2988.26 304.361 2 8 4 1 2406.83 339.313 2 8 4 3 1605.16 355.862 2 -8 -5 7 16422.9 549.896 2 8 -5 -5 8656.57 385.726 2 8 -5 -3 10005.7 338.076 2 8 5 -1 1174.41 303.885 2 8 5 1 339.279 315.689 2 8 -5 3 5787.20 433.601 2 -8 -6 7 146.883 345.696 2 8 -6 -5 55.6626 271.414 2 8 -6 -3 3393.92 254.822 2 8 6 -1 2764.09 323.907 2 8 6 1 1964.72 347.293 2 8 6 3 1866.59 364.105 2 -8 -7 7 8183.38 495.253 2 -8 -7 5 4074.11 364.266 2 -8 -7 3 5911.83 294.751 2 8 7 -1 561.264 283.692 2 8 7 1 197.970 294.252 2 8 7 3 2442.18 393.448 2 -8 -8 7 83.9052 353.163 2 8 -8 -5 445.966 312.409 2 8 -8 -3 6969.20 315.481 2 -8 -8 1 7989.60 390.751 2 -8 -8 -1 6557.58 406.990 2 8 8 3 5186.30 421.224 2 8 -9 -7 3890.29 729.084 2 8 -9 -5 1610.55 332.748 2 8 -9 -3 1690.01 265.260 2 8 9 -1 86.4073 314.762 2 8 9 1-118.800 313.217 2 8 9 3 603.398 367.163 2 8 -10 -7 692.508 910.830 2 8 -10 -5 1138.16 336.638 2 8 -10 -3 10915.1 414.775 2 8 -10 -1 11611.1 486.947 2 8 -10 1 8289.67 484.450 2 8 -10 3 5424.68 704.165 2 8 11 -7 2167.41 2113.29 2 8 -11 -5 1829.11 373.038 2 8 -11 -3 2246.29 329.350 2 8 -11 -1 186.915 352.453 2 8 11 1-80.6938 373.858 2 8 -11 3 687.240 837.100 2 8 -12 -5 1093.07 363.262 2 -8 -12 3 9332.10 460.252 2 8 -12 -1 12668.2 573.570 2 8 -12 1 11145.5 566.958 2 8 -13 -5 1344.38 584.556 2 8 -13 -3 981.329 369.645 2 8 -13 -1-198.708 399.678 2 8 13 1 230.555 668.501 2 -8 -14 3 7924.10 653.070 2 8 -14 -1 9282.02 605.921 2 8 14 1 8144.89 1644.83 2 -8 -15 3 404.827 765.375 2 -8 -15 1-40.3098 1465.74 2 9 0 -7 2.39393 488.771 2 -9 0 5-163.155 523.209 2 9 0 -3-329.143 354.514 2 9 0 -1-312.879 462.540 2 9 0 1-190.407 501.656 2 9 0 3-722.878 736.000 2 9 -1 -7 223.891 355.032 2 -9 -1 5 851.966 374.602 2 -9 -1 3 10029.0 393.688 2 -9 -1 1 9917.76 479.080 2 -9 -1 -1 8129.62 482.200 2 9 1 3 4391.03 819.404 2 9 2 -7 1050.83 397.918 2 -9 -2 5 900.036 319.567 2 -9 2 3 801.597 268.057 2 -9 2 1 175.700 334.384 2 -9 2 -1-220.345 352.175 2 9 3 -7 263.183 388.205 2 9 -3 -5 1146.01 332.044 2 9 -3 -3 12089.8 431.913 2 -9 -3 1 13334.7 541.995 2 -9 -3 -1 13059.2 564.134 2 -9 -4 7 3510.91 546.647 2 9 -4 -5 1462.87 383.673 2 -9 4 3 1205.90 293.924 2 9 4 -1 145.798 312.359 2 9 4 1 44.9564 369.132 2 -9 -5 7 542.029 568.420 2 9 -5 -5 681.316 352.876 2 9 -5 -3 8694.19 420.697 2 -9 -5 1 10981.1 480.437 2 -9 -5 -1 9929.83 533.487 2 9 6 -7 3550.90 932.738 2 9 -6 -5 814.887 366.580 2 9 -6 -3 1012.84 287.284 2 9 6 -1-68.7634 332.264 2 9 6 1 397.297 373.213 2 -9 -7 7 165.136 2720.96 2 9 -7 -5 284.191 354.440 2 9 -7 -3 4539.55 364.658 2 9 7 -1 5386.01 453.755 2 9 7 1 4927.30 454.422 2 9 -8 -5 3645.70 385.378 2 9 -8 -3 3328.41 362.514 2 9 8 -1 635.628 380.374 2 9 8 1 110.222 407.496 2 9 -9 -5 489.389 364.591 2 9 -9 -3 1652.64 305.419 2 9 9 -1 1410.41 393.354 2 9 9 1 1270.16 794.598 2 -9 -10 5 4724.16 787.767 2 9 -10 -3 3987.28 353.527 2 9 -10 -1 190.259 408.825 2 9 10 1 153.175 896.211 2 -9 -11 5 432.322 1061.20 2 -9 -11 3 1447.93 368.326 2 -9 11 1 2382.68 499.397 2 -9 -12 3 5140.25 679.466 2 -9 12 1 699.045 1451.66 2 -10 0 5-113.197 590.775 2 10 0 -3-241.938 536.467 2 10 0 -1-145.452 527.518 2 10 -1 -5 4413.37 471.862 2 10 1 -3 4090.64 444.234 2 10 1 -1 42.1710 382.677 2 10 -2 -5-206.138 530.108 2 10 2 -3-17.9826 392.598 2 10 2 -1 405.604 392.487 2 -10 3 5 6448.81 766.265 2 10 -3 -3 7518.20 508.792 2 -10 3 1 1276.78 409.084 2 10 -4 -5 326.612 547.304 2 -10 4 3 1001.76 399.430 2 10 4 -1 1575.16 410.241 2 10 -5 -5 5542.12 760.701 2 -10 5 3 5343.32 462.546 2 10 5 -1 689.809 404.164 2 10 -6 -5 262.251 865.035 2 10 -6 -3 3052.93 400.962 2 10 6 -1 2506.53 498.084 2 -10 7 5 2024.20 1788.69 2 -10 7 3 2076.56 439.992 2 10 7 -1-94.6638 799.356 2 -10 8 3 3313.57 519.376 2 10 8 -1 3051.15 932.600 2 -10 9 3 924.956 583.935 2 ; _shelx_hkl_checksum 72494 _shelx_res_file ; TITL Aarhus2_5 in P2(1)/c shelx.res created by SHELXL-2019/3 at 10:57:40 on 12-Jun-2024 CELL 0.71073 7.807746 16.488056 7.692923 90.0000 103.9202 90.0000 ZERR 4.00 0.00084 0.00154 0.00089 0.0000 0.012 0.0000 LATT 1 SYMM -x, y+1/2,-z+1/2 SFAC C H N Cl Au UNIT 24.00 28.00 4.00 12.00 4.00 L.S. 6 FMAP 2 PLAN 10 OMIT -1 -17 -6 OMIT -1 -9 9 OMIT 1 1 -7 OMIT -3 -1 7 OMIT -1 -15 -6 OMIT 1 9 -8 OMIT 1 -9 -7 TEMP -173 SIZE 0.22 0.1 0.02 SHEL 999 0.75 ACTA 56 CONF 2.4 BOND $H EQIV $1 -x+1, y+1/2, -z+1/2 EQIV $2 -x, y+1/2, -z+1/2 EQIV $3 -x, -y+1, -z EQIV $4 -x+1, -y+1, -z+1 EQIV $5 -x+1, -y+1, -z EQIV $6 x, y, z-1 EQIV $7 x, y, z+1 EQIV $8 -x, -y+1, -z+1 HTAB C13 Cl1_$1 HTAB C15 Cl1_$2 HTAB C17 Cl1_$1 HTAB C16 Cl2_$3 HTAB C17 Cl3_$4 RTAB DIST Au1 Cl2_$3 RTAB DIST Au1 Cl3_$4 RTAB DIST Cl2 Au1_$3 RTAB ANGL Au1 Cl2 Au1_$3 RTAB DIST Cl2 Cl2_$5 RTAB ANGL Au1 Cl2 Cl2_$5 RTAB DIST Cl2 Cl3_$6 RTAB ANGL Au1 Cl2 Cl3_$6 RTAB DIST Cl3 Au1_$4 RTAB ANGL Au1 Cl3 Au1_$4 RTAB DIST Cl3 Cl2_$7 RTAB ANGL Au1 Cl3 cl2_$7 RTAB DIST Cl3 Cl3_$8 RTAB ANGL Au1 Cl3 cl3_$8 WGHT 0.025800 BASF 0.45834 FVAR 1.69268 AU1 5 0.250557 0.516556 0.213539 11.00000 0.01750 0.01050 = 0.01386 -0.00015 0.00467 -0.00089 CL1 4 0.312008 0.382043 0.214593 11.00000 0.02530 0.01206 = 0.02480 0.00116 0.00613 0.00176 CL2 4 0.246908 0.525097 -0.082693 11.00000 0.03806 0.01630 = 0.01381 -0.00053 0.00878 -0.00214 CL3 4 0.248029 0.512528 0.507240 11.00000 0.03749 0.02426 = 0.01743 0.00109 0.01055 0.00535 N11 3 0.188873 0.636277 0.207125 11.00000 0.01878 0.00819 = 0.01728 -0.00112 0.00299 0.00097 C12 1 0.313257 0.694730 0.221405 11.00000 0.01815 0.01793 = 0.01706 -0.00113 0.00525 -0.00165 C13 1 0.261694 0.775304 0.203498 11.00000 0.02531 0.01492 = 0.02732 -0.00131 0.00565 -0.00256 AFIX 43 H13 2 0.348279 0.816701 0.214521 11.00000 -1.20000 AFIX 0 C14 1 0.085701 0.795811 0.169812 11.00000 0.02723 0.01299 = 0.02553 -0.00040 0.00802 0.00334 AFIX 43 H14 2 0.050262 0.851025 0.155956 11.00000 -1.20000 AFIX 0 C15 1 -0.038249 0.735157 0.156486 11.00000 0.02139 0.02151 = 0.02571 -0.00734 0.00500 0.00373 AFIX 43 H15 2 -0.160284 0.747910 0.133755 11.00000 -1.20000 AFIX 0 C16 1 0.017107 0.656664 0.176439 11.00000 0.01766 0.01726 = 0.02625 -0.00564 0.00698 -0.00450 AFIX 43 H16 2 -0.068217 0.614881 0.168460 11.00000 -1.20000 AFIX 0 C17 1 0.503704 0.668001 0.256719 11.00000 0.02088 0.01554 = 0.04902 0.00130 0.00694 -0.00355 AFIX 137 H17A 2 0.521166 0.635987 0.155039 11.00000 -1.50000 H17B 2 0.532990 0.634864 0.365612 11.00000 -1.50000 H17C 2 0.580432 0.715824 0.272402 11.00000 -1.50000 AFIX 0 HKLF 5 REM Aarhus2_5 in P2(1)/c REM wR2 = 0.0498, GooF = S = 0.999, Restrained GooF = 0.999 for all data REM R1 = 0.0251 for 2910 Fo > 4sig(Fo) and 0.0349 for all 3603 data REM 102 parameters refined using 0 restraints END WGHT 0.0258 0.0000 REM Highest difference peak 4.519, deepest hole -0.871, 1-sigma level 0.200 Q1 1 0.2494 0.5163 -0.2784 11.00000 0.05 4.52 Q2 1 0.2494 0.5149 0.3406 11.00000 0.05 2.35 Q3 1 0.2514 0.4562 0.2154 11.00000 0.05 1.30 Q4 1 0.2529 0.5183 0.0213 11.00000 0.05 1.17 Q5 1 0.2459 0.5119 0.0969 11.00000 0.05 1.05 Q6 1 0.2612 0.5163 0.5965 11.00000 0.05 0.94 Q7 1 0.1790 0.5151 0.0910 11.00000 0.05 0.93 Q8 1 0.1435 0.5164 0.2245 11.00000 0.05 0.75 Q9 1 0.2009 0.5759 0.2810 11.00000 0.05 0.74 Q10 1 0.3268 0.5805 0.2419 11.00000 0.05 0.65 ; _shelx_res_checksum 86224 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 Au Au1 0.25056(3) 0.51656(2) 0.21354(3) 0.01380(6) Uani d 1 . . Cl Cl1 0.31201(18) 0.38204(8) 0.21459(18) 0.0207(3) Uani d 1 . . Cl Cl2 0.2469(2) 0.52510(9) -0.08269(17) 0.0223(3) Uani d 1 . . Cl Cl3 0.2480(2) 0.51253(9) 0.50724(19) 0.0257(3) Uani d 1 . . N N11 0.1889(6) 0.6363(3) 0.2071(6) 0.0150(9) Uani d 1 . . C C12 0.3133(7) 0.6947(4) 0.2214(7) 0.0175(12) Uani d 1 . . C C13 0.2617(8) 0.7753(4) 0.2035(8) 0.0226(12) Uani d 1 . . H H13 0.348279 0.816701 0.214521 0.027 Uiso calc 1 . . C C14 0.0857(7) 0.7958(3) 0.1698(8) 0.0216(12) Uani d 1 . . H H14 0.050262 0.851025 0.155956 0.026 Uiso calc 1 . . C C15 -0.0382(8) 0.7352(4) 0.1565(10) 0.0230(13) Uani d 1 . . H H15 -0.160284 0.747910 0.133755 0.028 Uiso calc 1 . . C C16 0.0171(7) 0.6567(4) 0.1764(8) 0.0201(12) Uani d 1 . . H H16 -0.068217 0.614881 0.168460 0.024 Uiso calc 1 . . C C17 0.5037(7) 0.6680(3) 0.2567(10) 0.0287(15) Uani d 1 . . H H17A 0.521166 0.635987 0.155039 0.043 Uiso calc 1 . . H H17B 0.532990 0.634864 0.365612 0.043 Uiso calc 1 . . H H17C 0.580432 0.715824 0.272402 0.043 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 Au1 0.01750(10) 0.01050(9) 0.01386(9) -0.00089(10) 0.00467(7) -0.00015(10) Cl1 0.0253(7) 0.0121(7) 0.0248(7) 0.0018(5) 0.0061(6) 0.0012(5) Cl2 0.0381(8) 0.0163(7) 0.0138(7) -0.0021(6) 0.0088(7) -0.0005(5) Cl3 0.0375(8) 0.0243(8) 0.0174(7) 0.0053(7) 0.0105(7) 0.0011(6) N11 0.019(2) 0.008(2) 0.017(2) 0.0010(17) 0.0030(19) -0.0011(19) C12 0.018(3) 0.018(3) 0.017(3) -0.002(2) 0.005(2) -0.001(2) C13 0.025(3) 0.015(3) 0.027(3) -0.003(3) 0.006(3) -0.001(3) C14 0.027(3) 0.013(3) 0.026(3) 0.003(2) 0.008(3) 0.000(2) C15 0.021(3) 0.022(3) 0.026(3) 0.004(2) 0.005(3) -0.007(3) C16 0.018(3) 0.017(3) 0.026(3) -0.005(2) 0.007(2) -0.006(3) C17 0.021(3) 0.016(3) 0.049(4) -0.004(2) 0.007(3) 0.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N11 Au1 Cl3 . . 89.65(14) y N11 Au1 Cl1 . . 178.32(13) y Cl3 Au1 Cl1 . . 91.17(5) y N11 Au1 Cl2 . . 88.27(13) y Cl3 Au1 Cl2 . . 177.79(5) y Cl1 Au1 Cl2 . . 90.90(5) y C16 N11 C12 . . 120.1(5) y C16 N11 Au1 . . 117.9(4) ? C12 N11 Au1 . . 121.9(4) ? N11 C12 C13 . . 119.3(5) ? N11 C12 C17 . . 117.5(5) ? C13 C12 C17 . . 123.2(5) ? C14 C13 C12 . . 120.5(5) ? C14 C13 H13 . . 119.8 ? C12 C13 H13 . . 119.8 ? C13 C14 C15 . . 119.1(6) ? C13 C14 H14 . . 120.4 ? C15 C14 H14 . . 120.4 ? C16 C15 C14 . . 118.9(6) ? C16 C15 H15 . . 120.6 ? C14 C15 H15 . . 120.6 ? N11 C16 C15 . . 122.2(5) ? N11 C16 H16 . . 118.9 ? C15 C16 H16 . . 118.9 ? C12 C17 H17A . . 109.5 ? C12 C17 H17B . . 109.5 ? H17A C17 H17B . . 109.5 ? C12 C17 H17C . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 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 Au1 N11 . 2.030(4) y Au1 Cl3 . 2.2652(14) y Au1 Cl1 . 2.2688(13) y Au1 Cl2 . 2.2766(12) y N11 C16 . 1.347(6) y N11 C12 . 1.354(7) y C12 C13 . 1.385(8) ? C12 C17 . 1.512(7) ? C13 C14 . 1.378(7) ? C13 H13 . 0.9500 ? C14 C15 . 1.378(8) ? C14 H14 . 0.9500 ? C15 C16 . 1.361(8) ? C15 H15 . 0.9500 ? C16 H16 . 0.9500 ? C17 H17A . 0.9800 ? C17 H17B . 0.9800 ? C17 H17C . 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 C13 H13 Cl1 2_655 0.95 2.79 3.683(6) 156.5 yes C15 H15 Cl1 2 0.95 2.88 3.527(6) 125.9 yes C17 H17C Cl1 2_655 0.98 2.86 3.798(6) 160.2 yes C16 H16 Cl2 3_565 0.95 2.70 3.610(6) 161.9 yes C17 H17B Cl3 3_666 0.98 3.00 3.771(6) 136.8 ? 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 Cl3 Au1 N11 C16 . . . . -86.0(4) y Cl2 Au1 N11 C16 . . . . 93.3(4) y Cl3 Au1 N11 C12 . . . . 98.2(4) y Cl2 Au1 N11 C12 . . . . -82.5(4) y C16 N11 C12 C13 . . . . -0.2(8) ? Au1 N11 C12 C13 . . . . 175.5(4) ? C16 N11 C12 C17 . . . . 179.7(5) ? Au1 N11 C12 C17 . . . . -4.6(7) ? N11 C12 C13 C14 . . . . -0.6(8) ? C17 C12 C13 C14 . . . . 179.4(6) ? C12 C13 C14 C15 . . . . 0.8(9) ? C13 C14 C15 C16 . . . . -0.2(10) ? C12 N11 C16 C15 . . . . 0.9(9) ? Au1 N11 C16 C15 . . . . -175.0(5) ? C14 C15 C16 N11 . . . . -0.6(10) ?