#------------------------------------------------------------------------------ #$Date: 2024-08-01 05:19:28 +0300 (Thu, 01 Aug 2024) $ #$Revision: 293619 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023214.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_2023214 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 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 95.860(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.6852(7) _cell_length_b 14.3992(12) _cell_length_c 8.7963(7) _cell_measurement_reflns_used 9050 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.9400 _cell_measurement_theta_min 2.9960 _cell_volume 968.32(14) _computing_cell_refinement ; CrysAlisPro, Version 1.171.41.93a (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro, Version 1.171.41.93a (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlisPro, Version 1.171.41.93a (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 0.986 _diffrn_measured_fraction_theta_max 0.985 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents - _diffrn_reflns_av_unetI/netI 0.0436 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 3572 _diffrn_reflns_theta_full 28.000 _diffrn_reflns_theta_max 28.275 _diffrn_reflns_theta_min 3.355 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 15.956 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.33290 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2020) ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 2.719 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 720 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.861 _refine_diff_density_min -0.865 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.927 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 3572 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.927 _refine_ls_R_factor_all 0.0314 _refine_ls_R_factor_gt 0.0238 _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^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0482 _refine_ls_wR_factor_ref 0.0491 _reflns_number_gt 2943 _reflns_number_total 3572 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5729.cif _cod_data_source_block 1a _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2023214 _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 0.087 _shelx_estimated_absorpt_t_max 0.741 _shelx_hkl_file ; 0 0 -2 55362.3 443.537 -2 0 0 2 55362.3 443.537 1 0 0 -4 68097.3 900.365 -2 0 0 4 68097.3 900.365 1 0 0 -6 65166.1 1885.37 -2 0 0 6 65166.1 1885.37 1 0 0 8 3839.24 465.053 -2 0 0 -8 3839.24 465.053 1 0 0 -10 5275.57 626.038 -2 0 0 10 5275.57 626.038 1 0 0 -12 14412.0 1617.41 -2 0 0 12 14412.0 1617.41 1 0 1 -2 37608.5 261.067 -2 0 -1 2 37608.5 261.067 1 0 -1 -3 2163.08 103.854 -2 0 1 3 2163.08 103.854 1 0 1 -4 31765.7 602.512 -2 0 -1 4 31765.7 602.512 1 0 -1 -5 47295.1 872.285 -2 0 1 5 47295.1 872.285 1 0 -1 -6 32.9829 143.047 -2 0 1 6 32.9829 143.047 1 0 -1 -7 9454.02 378.066 -2 0 1 7 9454.02 378.066 1 0 -1 8 24193.3 806.682 -2 0 1 -8 24193.3 806.682 1 0 1 9 473.433 196.871 -2 0 -1 -9 473.433 196.871 1 0 1 -10 4311.91 596.044 -2 0 -1 10 4311.91 596.044 1 0 -1 11 11556.3 543.823 -2 0 1 -11 11556.3 543.823 1 0 -1 -12 1765.59 721.925 -2 0 1 12 1765.59 721.925 1 0 2 -1 52488.6 338.604 -2 0 -2 1 52488.6 338.604 1 0 2 2 956.238 79.4209 -2 0 -2 -2 956.238 79.4209 1 0 -2 3 169753. 656.578 -2 0 2 -3 169753. 656.578 1 0 -2 -4 242.406 78.5388 -2 0 2 4 242.406 78.5388 1 0 2 5 23677.7 548.456 -2 0 -2 -5 23677.7 548.456 1 0 2 -6 4452.77 260.348 -2 0 -2 6 4452.77 260.348 1 0 -2 -7 13741.2 529.529 -2 0 2 7 13741.2 529.529 1 0 2 8 683.355 202.254 -2 0 -2 -8 683.355 202.254 1 0 -2 -9 47985.8 1066.08 -2 0 2 9 47985.8 1066.08 1 0 -2 10 792.973 225.492 -2 0 2 -10 792.973 225.492 1 0 -2 -11 2259.31 291.075 -2 0 2 11 2259.31 291.075 1 0 -3 1 59900.7 364.416 -2 0 3 -1 59900.7 364.416 1 0 -3 -2 144937. 654.267 -2 0 3 2 144937. 654.267 1 0 3 3 2552.53 100.594 -2 0 -3 -3 2552.53 100.594 1 0 3 4 56424.4 502.154 -2 0 -3 -4 56424.4 502.154 1 0 -3 -5 14082.7 271.068 -2 0 3 5 14082.7 271.068 1 0 3 -6 4012.30 212.883 -2 0 -3 6 4012.30 212.883 1 0 3 7 4418.04 354.695 -2 0 -3 -7 4418.04 354.695 1 0 -3 8 22377.9 860.766 -2 0 3 -8 22377.9 860.766 1 0 3 -9 78.4679 238.579 -2 0 -3 9 78.4679 238.579 1 0 3 -10 9104.51 449.901 -2 0 -3 10 9104.51 449.901 1 0 3 -11 909.889 311.515 -2 0 -3 11 909.889 311.515 1 0 -4 0 201061. 939.280 -2 0 4 0 201061. 939.280 1 0 4 1 19658.7 188.569 -2 0 -4 -1 19658.7 188.569 1 0 4 -2 40568.3 280.597 -2 0 -4 2 40568.3 280.597 1 0 -4 3 28797.6 300.821 -2 0 4 -3 28797.6 300.821 1 0 4 -4 40272.6 393.841 -2 0 -4 4 40272.6 393.841 1 0 4 5 79.2058 101.516 -2 0 -4 -5 79.2058 101.516 1 0 -4 -6 53418.7 772.229 -2 0 4 6 53418.7 772.229 1 0 -4 -7 3491.47 291.930 -2 0 4 7 3491.47 291.930 1 0 -4 -8 4481.30 310.404 -2 0 4 8 4481.30 310.404 1 0 4 -9 1288.14 273.961 -2 0 -4 9 1288.14 273.961 1 0 4 10 6436.80 571.917 -2 0 -4 -10 6436.80 571.917 1 0 -4 -11 77.0626 283.456 -2 0 4 11 77.0626 283.456 1 0 -5 1 97159.4 348.506 -2 0 5 -1 97159.4 348.506 1 0 -5 2 8213.26 147.389 -2 0 5 -2 8213.26 147.389 1 0 5 -3 163.112 81.8019 -2 0 -5 3 163.112 81.8019 1 0 -5 4 8232.98 202.207 -2 0 5 -4 8232.98 202.207 1 0 5 5 50105.7 618.438 -2 0 -5 -5 50105.7 618.438 1 0 5 6 442.824 131.577 -2 0 -5 -6 442.824 131.577 1 0 -5 -7 34718.8 676.596 -2 0 5 7 34718.8 676.596 1 0 -5 -8 2937.74 296.674 -2 0 5 8 2937.74 296.674 1 0 5 -9 554.226 236.383 -2 0 -5 9 554.226 236.383 1 0 5 10 2186.65 302.289 -2 0 -5 -10 2186.65 302.289 1 0 5 11 11677.0 870.295 -2 0 -5 -11 11677.0 870.295 1 0 6 0 40824.6 415.840 -2 0 -6 0 40824.6 415.840 1 0 -6 1 33801.2 224.248 -2 0 6 -1 33801.2 224.248 1 0 6 -2 7662.82 133.978 -2 0 -6 2 7662.82 133.978 1 0 -6 -3 80813.6 586.921 -2 0 6 3 80813.6 586.921 1 0 -6 -4 6803.81 197.454 -2 0 6 4 6803.81 197.454 1 0 -6 -5 6230.26 194.167 -2 0 6 5 6230.26 194.167 1 0 -6 6 19293.1 392.736 -2 0 6 -6 19293.1 392.736 1 0 -6 7 9498.68 467.895 -2 0 6 -7 9498.68 467.895 1 0 6 -8 801.673 213.024 -2 0 -6 8 801.673 213.024 1 0 -6 9 14054.5 530.534 -2 0 6 -9 14054.5 530.534 1 0 6 -10 4963.63 400.647 -2 0 -6 10 4963.63 400.647 1 0 6 11 2027.39 357.155 -2 0 -6 -11 2027.39 357.155 1 0 7 -1 1845.73 82.3172 -2 0 -7 1 1845.73 82.3172 1 0 -7 2 130782. 578.056 -2 0 7 -2 130782. 578.056 1 0 -7 -3 813.182 92.0264 -2 0 7 3 813.182 92.0264 1 0 7 4 46527.9 465.038 -2 0 -7 -4 46527.9 465.038 1 0 7 -5 98.5649 98.7954 -2 0 -7 5 98.5649 98.7954 1 0 7 6 3231.61 207.364 -2 0 -7 -6 3231.61 207.364 1 0 7 7 2315.88 214.024 -2 0 -7 -7 2315.88 214.024 1 0 7 -8 28302.2 703.248 -2 0 -7 8 28302.2 703.248 1 0 -7 9 189.510 226.802 -2 0 7 -9 189.510 226.802 1 0 7 -10 9314.78 509.652 -2 0 -7 10 9314.78 509.652 1 0 7 -11 284.530 322.773 -2 0 -7 11 284.530 322.773 1 0 -8 0 25606.4 373.334 -2 0 8 0 25606.4 373.334 1 0 -8 1 14048.7 163.699 -2 0 8 -1 14048.7 163.699 1 0 -8 -2 14363.1 209.970 -2 0 8 2 14363.1 209.970 1 0 8 3 45902.6 405.764 -2 0 -8 -3 45902.6 405.764 1 0 8 -4 5647.29 202.719 -2 0 -8 4 5647.29 202.719 1 0 8 5 3197.39 159.856 -2 0 -8 -5 3197.39 159.856 1 0 8 -6 25713.2 494.322 -2 0 -8 6 25713.2 494.322 1 0 -8 -7 7323.01 300.610 -2 0 8 7 7323.01 300.610 1 0 -8 -8 5642.52 317.030 -2 0 8 8 5642.52 317.030 1 0 -8 -9 9161.08 433.632 -2 0 8 9 9161.08 433.632 1 0 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2675.60 275.205 -2 0 -10 7 2675.60 275.205 1 0 -10 8 401.834 213.275 -2 0 10 -8 401.834 213.275 1 0 -10 -9 4476.03 339.247 -2 0 10 9 4476.03 339.247 1 0 -10 -10 4260.68 393.166 -2 0 10 10 4260.68 393.166 1 0 -11 1 3981.65 190.269 -2 0 11 -1 3981.65 190.269 1 0 11 -2 43791.1 514.726 -2 0 -11 2 43791.1 514.726 1 0 11 -3 2633.30 173.883 -2 0 -11 3 2633.30 173.883 1 0 11 4 38958.2 574.284 -2 0 -11 -4 38958.2 574.284 1 0 11 -5 2460.81 211.089 -2 0 -11 5 2460.81 211.089 1 0 11 -6 46.7549 164.861 -2 0 -11 6 46.7549 164.861 1 0 -11 -7 57.3831 189.590 -2 0 11 7 57.3831 189.590 1 0 -11 -8 16910.6 578.835 -2 0 11 8 16910.6 578.835 1 0 11 9 1214.62 288.245 -2 0 -11 -9 1214.62 288.245 1 0 -11 10 10702.5 1124.70 -2 0 11 -10 10702.5 1124.70 1 0 -12 0 7411.83 366.039 -2 0 12 0 7411.83 366.039 1 0 -12 -1 8501.01 253.445 -2 0 12 1 8501.01 253.445 1 0 12 -2 746.710 137.834 -2 0 -12 2 746.710 137.834 1 0 12 -3 24698.6 464.436 -2 0 -12 3 24698.6 464.436 1 0 12 -4 458.990 168.169 -2 0 -12 4 458.990 168.169 1 0 12 -5 6390.68 277.349 -2 0 -12 5 6390.68 277.349 1 0 -12 6 4844.70 267.039 -2 0 12 -6 4844.70 267.039 1 0 -12 7 8264.28 361.084 -2 0 12 -7 8264.28 361.084 1 0 12 -8 983.411 231.284 -2 0 -12 8 983.411 231.284 1 0 -12 9 15909.3 638.719 -2 0 12 -9 15909.3 638.719 1 0 -13 1 31035.7 470.765 -2 0 13 -1 31035.7 470.765 1 0 -13 -2 6323.86 258.100 -2 0 13 2 6323.86 258.100 1 0 -13 -3 200.897 169.353 -2 0 13 3 200.897 169.353 1 0 13 -4 4973.07 279.818 -2 0 -13 4 4973.07 279.818 1 0 -13 5 21140.8 475.509 -2 0 13 -5 21140.8 475.509 1 0 -13 6 394.636 180.001 -2 0 13 -6 394.636 180.001 1 0 13 -7 7655.40 386.552 -2 0 -13 7 7655.40 386.552 1 0 13 8 3572.92 313.414 -2 0 -13 -8 3572.92 313.414 1 0 13 -9 256.469 508.408 -2 0 -13 9 256.469 508.408 1 0 -14 0 42360.8 1063.92 -2 0 14 0 42360.8 1063.92 1 0 14 1 54.4192 176.567 -2 0 -14 -1 54.4192 176.567 1 0 -14 -2 4974.78 292.746 -2 0 14 2 4974.78 292.746 1 0 14 3 798.159 203.865 -2 0 -14 -3 798.159 203.865 1 0 14 4 12164.8 411.997 -2 0 -14 -4 12164.8 411.997 1 0 -14 -5 1964.09 248.463 -2 0 14 5 1964.09 248.463 1 0 -14 6 19645.6 497.807 -2 0 14 -6 19645.6 497.807 1 0 -14 7 285.381 224.435 -2 0 14 -7 285.381 224.435 1 0 -14 -8 1003.04 255.710 -2 0 14 8 1003.04 255.710 1 0 15 1 7275.94 344.868 -2 0 -15 -1 7275.94 344.868 1 0 15 -2 8495.66 392.664 -2 0 -15 2 8495.66 392.664 1 0 -15 3 58.5702 227.273 -2 0 15 -3 58.5702 227.273 1 0 15 4 12022.2 452.632 -2 0 -15 -4 12022.2 452.632 1 0 -15 -5 7362.76 405.450 -2 0 15 5 7362.76 405.450 1 0 -15 -6 260.246 244.400 -2 0 15 6 260.246 244.400 1 0 -15 -7 3183.69 332.343 -2 0 15 7 3183.69 332.343 1 0 -15 8 8464.69 1039.12 -2 0 15 -8 8464.69 1039.12 1 0 16 0 485.008 278.877 -2 0 -16 0 485.008 278.877 1 0 16 -1 5747.07 349.232 -2 0 -16 1 5747.07 349.232 1 0 16 2 120.438 256.064 -2 0 -16 -2 120.438 256.064 1 0 16 -3 20353.7 666.211 -2 0 -16 3 20353.7 666.211 1 0 -16 -4 8.53133 268.418 -2 0 16 4 8.53133 268.418 1 0 16 5 3162.81 352.246 -2 0 -16 -5 3162.81 352.246 1 0 -16 6 134.198 244.413 -2 0 16 -6 134.198 244.413 1 0 -16 7 4118.33 716.875 -2 0 16 -7 4118.33 716.875 1 0 -17 1 6286.53 365.559 -2 0 17 -1 6286.53 365.559 1 0 -17 2 14855.7 545.018 -2 0 17 -2 14855.7 545.018 1 0 -17 -3 62.9158 294.796 -2 0 17 3 62.9158 294.796 1 0 17 -4 7194.48 408.066 -2 0 -17 4 7194.48 408.066 1 0 -17 5 3541.84 354.046 -2 0 17 -5 3541.84 354.046 1 0 -17 6 618.139 411.943 -2 0 17 -6 618.139 411.943 1 0 18 0 14702.9 762.579 -2 0 -18 0 14702.9 762.579 1 0 18 -1 699.909 267.065 -2 0 -18 1 699.909 267.065 1 0 -18 2 3518.49 372.309 -2 0 18 -2 3518.49 372.309 1 0 18 -3 360.640 305.886 -2 0 -18 3 360.640 305.886 1 0 18 -4 2982.22 357.518 -2 0 -18 4 2982.22 357.518 1 0 -18 5-78.2197 588.755 -2 0 18 -5-78.2197 588.755 1 0 19 1 7787.14 454.434 -2 0 -19 -1 7787.14 454.434 1 0 19 -2 2434.43 390.171 -2 0 -19 2 2434.43 390.171 1 0 -19 3 97.8522 474.597 -2 0 19 -3 97.8522 474.597 1 0 19 -4 1712.50 1355.91 -2 0 -19 4 1712.50 1355.91 1 0 -20 0 880.939 920.097 -2 0 20 0 880.939 920.097 1 0 -20 1 2523.26 659.915 -2 0 20 -1 2523.26 659.915 1 -1 0 -11 3939.17 692.090 -2 -1 0 11 3939.17 692.090 1 -1 0 9 11844.5 467.087 1 -1 0 7 7834.55 342.889 1 1 0 -5 1004.46 145.416 1 -1 0 3 11883.0 202.720 1 -1 0 1 59256.0 501.405 1 1 0 1 664.470 111.058 1 1 0 3 49169.0 421.168 1 1 0 5 33769.3 472.072 1 1 0 7 6196.53 315.008 1 1 0 9 27254.8 661.660 1 1 -1 11 3393.24 548.600 -2 1 1 -11 3393.24 548.600 1 1 1 -10 2215.16 222.517 1 1 -1 -9 1846.46 187.999 1 1 -1 -8 3442.29 199.813 1 1 -1 -7 636.054 135.274 1 -1 -1 6 1055.53 125.967 1 1 -1 -5 12759.2 221.309 1 -1 -1 4 5492.78 141.854 1 -1 1 3 3657.37 94.6549 1 1 1 -2 13826.9 125.207 1 -1 1 1 14271.8 131.295 1 -1 -1 -1 21118.7 154.380 1 -1 1 -2 7051.65 103.902 1 1 1 3 352.741 69.3988 1 1 -1 4 37611.8 297.875 1 -1 -1 -5 5654.45 158.645 1 -1 1 -6 2533.72 140.345 1 1 -1 7 7046.07 231.358 1 1 1 8 4798.52 219.868 1 1 -1 9 810.260 171.322 1 -1 -1 -10 9194.25 318.194 1 1 1 12 444.398 785.152 1 -1 -2 12 3180.16 994.100 1 1 -2 11 620.194 419.233 -2 1 2 -11 620.194 419.233 1 1 2 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141.467 2 2 -3 5 487.763 93.6507 2 2 -3 6 4885.72 178.607 2 -2 -3 -7 2101.14 166.718 2 2 3 8 197.599 161.355 2 -2 -3 -9 1375.88 211.940 2 -2 -3 -10 4950.62 301.751 2 -2 -3 -11-61.2435 240.817 2 2 4 -11 921.762 228.788 2 -2 4 10 10309.8 342.127 2 -2 4 9 1545.83 190.057 2 -2 4 8 3434.50 196.685 2 -2 4 7 4400.62 188.609 2 -2 4 6 4811.63 165.124 2 -2 4 5 4.06438 90.6342 2 -2 4 4 23040.8 247.879 2 -2 -4 3 6835.86 129.899 2 -2 -4 2 2437.43 82.2709 2 -2 4 1 933.877 58.0266 2 -2 4 0 6991.88 87.3224 2 2 4 1 218.792 55.7012 2 -2 -4 -2 18664.2 156.367 2 2 4 3 149.367 58.4922 2 2 -4 4 518.930 71.5019 2 -2 -4 -5 1715.42 114.080 2 -2 -4 -6 4439.67 170.241 2 -2 -4 -7 1451.19 165.155 2 2 4 8 6513.40 262.467 2 -2 -4 -9 362.436 200.898 2 2 4 10-5.57775 212.638 2 -2 -4 -11 1549.43 260.768 2 -2 5 11 5650.28 325.244 2 2 5 -10-25.6777 200.947 2 -2 5 9 5005.20 266.738 2 -2 5 8 396.851 148.545 2 -2 5 7 239.706 120.626 2 -2 5 6 1087.55 118.596 2 -2 5 5 11394.0 199.400 2 -2 5 4 1053.53 86.4617 2 -2 -5 3 14840.6 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6 23445.5 290.868 2 -3 1 5 8699.44 175.908 2 -3 1 4 3101.68 106.321 2 -3 1 3 18635.5 161.775 2 3 -1 -2 21280.2 173.218 2 -3 1 1 4011.88 87.5133 2 -3 1 0 35961.9 231.492 2 3 1 1 7426.33 102.253 2 3 1 2 482.387 61.5523 2 3 1 3 18080.2 195.327 2 3 -1 4 14314.1 207.180 2 3 -1 5 1521.53 134.465 2 3 -1 6 6721.95 208.490 2 -3 -1 -7 3975.16 193.697 2 3 1 8 553.520 162.077 2 -3 -1 -9 3592.93 241.824 2 -3 -1 -10 2254.64 243.834 2 -3 1 -11-15.0467 802.988 2 3 -2 -12 265.307 621.857 2 -3 2 11 522.779 263.625 2 -3 2 10 12129.0 370.087 2 -3 2 9 208.294 155.379 2 -3 2 8 10704.5 267.386 2 -3 2 7 2064.71 142.353 2 -3 2 6 2216.47 128.526 2 -3 2 5 212.781 86.6742 2 -3 2 4 39269.9 286.082 2 -3 2 3 14.1064 50.0375 2 -3 2 2 22846.1 146.769 2 -3 2 1 2943.68 77.7323 2 3 2 0 3349.74 77.5575 2 3 2 1 464.300 49.2040 2 -3 2 -2 36389.2 214.856 2 3 2 3 375.148 65.5990 2 3 -2 4 13398.8 197.120 2 -3 -2 -5 1309.66 110.984 2 -3 -2 -6 2063.34 150.854 2 3 2 7 71.9181 140.766 2 3 2 8 10136.4 320.334 2 3 2 9 311.868 198.451 2 -3 -2 -10 1703.63 248.440 2 -3 2 -11 202.184 768.878 2 -3 -3 11 1679.74 278.202 2 -3 3 10 597.227 239.992 2 -3 3 9 13925.5 326.296 2 -3 3 8 1535.84 154.753 2 -3 3 7 5848.59 190.089 2 -3 3 6 9579.88 202.350 2 -3 3 5 12265.5 191.434 2 -3 3 4 4741.36 116.589 2 -3 3 3 45359.3 240.514 2 3 3 -2 9916.31 127.639 2 -3 3 1 4296.66 93.1438 2 -3 3 0 20746.7 166.753 2 3 3 1 32026.5 191.677 2 3 3 2 300.020 56.3137 2 3 3 3 23691.6 198.721 2 3 -3 4 2042.13 104.200 2 3 -3 5 91.2514 99.5631 2 -3 -3 -6 1984.96 149.420 2 -3 -3 -7 5798.54 228.385 2 3 3 8 105.917 165.074 2 -3 -3 -9 4038.42 258.553 2 -3 -3 -10 101.509 226.679 2 -3 3 -11 298.481 729.999 2 -3 4 11 5255.75 380.244 2 -3 -4 10 529.327 240.992 2 -3 -4 9 63.5039 159.216 2 -3 4 8 1633.00 171.593 2 -3 4 7 18594.2 312.879 2 -3 4 6 43.6497 107.806 2 -3 4 5 19601.1 242.782 2 -3 4 4 11008.3 167.353 2 -3 -4 3 3030.67 90.0298 2 3 4 -2 6886.61 115.907 2 -3 4 1 49133.0 267.599 2 -3 4 0 5262.61 93.6013 2 3 -4 1 23034.1 172.484 2 3 4 2 9020.85 115.342 2 3 4 3 5138.60 101.653 2 3 4 4 93.2294 79.3357 2 3 -4 5 17944.8 259.107 2 3 -4 6 945.462 129.682 2 -3 -4 -7 3797.32 203.645 2 -3 -4 -8 347.053 178.887 2 -3 -4 -9 797.093 195.737 2 -3 -4 -10 359.485 230.792 2 -3 5 11 528.340 279.397 2 -3 5 10 2124.51 290.890 2 -3 5 9 1654.17 188.793 2 -3 5 8 8779.23 286.846 2 -3 5 7 29.2978 117.620 2 -3 5 6 23252.4 285.390 2 -3 5 5 1376.00 106.086 2 -3 5 4 2476.33 104.388 2 -3 -5 3 4939.61 106.889 2 3 5 -2 16224.3 190.472 2 3 5 -1 450.467 60.1543 2 -3 5 0 29708.2 209.298 2 -3 -5 -1 661.157 61.6480 2 3 5 2 2464.86 75.7814 2 3 5 3 4438.66 108.006 2 3 -5 4 10925.9 186.239 2 3 -5 5 903.952 113.544 2 3 -5 6 14263.0 261.748 2 -3 -5 -7 632.418 157.441 2 -3 -5 -8 78.3503 174.979 2 -3 -5 -9 906.242 202.966 2 -3 -5 -10 4091.21 313.114 2 -3 6 11 2214.09 452.047 2 -3 6 10 5444.76 409.812 2 -3 6 9 117.692 195.507 2 -3 6 8 9822.90 297.702 2 -3 6 7 7816.13 212.547 2 -3 6 6 119.200 103.192 2 -3 6 5 3240.44 128.369 2 -3 -6 4 24043.1 262.964 2 3 6 -3 2166.22 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246.835 2 -3 8 7 9976.21 246.087 2 -3 8 6 496.042 115.571 2 -3 8 5 7183.46 181.549 2 -3 -8 4 14995.7 238.120 2 3 8 -3 602.016 100.393 2 -3 8 2 7707.03 154.080 2 -3 8 1 10220.3 158.514 2 3 8 0 1903.87 92.6792 2 3 -8 1 13388.1 180.955 2 3 -8 2 14439.0 193.443 2 3 -8 3 83.7679 84.7872 2 3 -8 4 1742.77 115.182 2 3 -8 5 9101.13 214.978 2 3 8 6 1127.50 142.194 2 -3 -8 -7 4857.16 217.989 2 -3 -8 -8 3123.55 223.088 2 -3 -8 -9 601.689 225.241 2 -3 8 -10 467.339 384.981 2 3 9 -10 1393.10 309.293 2 -3 9 9 322.150 200.458 2 -3 9 8 6164.44 291.624 2 -3 9 7 49.7235 151.111 2 -3 9 6 15388.5 294.514 2 -3 -9 5 90.3579 128.085 2 3 9 -4 1246.79 143.655 2 3 9 -3 38.8088 135.054 2 3 9 -2 12950.2 249.563 2 3 9 -1 359.877 105.513 2 3 9 0 23847.1 267.972 2 3 -9 1 219.762 95.6650 2 3 9 2 1000.84 108.977 2 -3 9 -3 164.929 94.1614 2 3 9 4 8660.36 193.844 2 3 9 5 24.8690 125.136 2 3 9 6 11740.6 300.881 2 3 9 7 765.196 169.517 2 -3 9 -8-8.36611 186.646 2 -3 9 -9 138.342 236.518 2 -3 9 -10 2525.04 716.088 2 3 10 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66.6019 233.754 2 3 15 -3 4582.85 307.264 2 3 15 -2 2667.41 247.425 2 3 15 -1 644.190 210.877 2 3 15 0 3758.49 288.707 2 3 15 1 2388.62 263.572 2 3 15 2-82.7198 205.066 2 -3 15 -3 6726.66 283.840 2 3 -16 -7-94.8943 774.903 2 3 16 -3-34.7581 241.415 2 3 16 -2 4186.46 286.870 2 3 16 -1-10.1277 214.102 2 3 16 0 519.022 234.492 2 3 16 1 230.852 232.197 2 3 16 2 7375.20 344.305 2 -3 16 -6 521.236 712.119 2 4 0 -10 3117.89 669.654 2 4 0 -8 6347.97 590.767 2 -4 0 6 691.002 179.408 2 4 0 -4 6397.78 213.916 2 -4 0 2 32292.1 358.873 2 -4 0 0 465.177 108.039 2 -4 0 -2 30177.9 367.928 2 -4 0 -4 33724.6 486.189 2 -4 0 -6 803.788 253.066 2 -4 0 -8 18000.7 629.829 2 -4 0 -10 5610.44 499.832 2 -5 0 9 4891.36 923.173 2 5 0 -7 3476.78 437.202 2 -5 0 5 10978.9 519.589 2 5 0 -3 2082.26 211.810 2 -5 0 1 3757.15 209.060 2 -5 0 -1 6979.45 203.213 2 -5 0 -3 6084.93 225.786 2 -5 0 -5 1377.09 235.843 2 -5 0 -7 9630.80 477.658 2 -5 0 -9 1377.41 408.048 2 5 -9 -10 3928.83 841.807 2 -6 0 10 968.829 729.221 2 6 0 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2 -6 8 -3 1408.71 164.651 2 6 -8 4 4505.48 253.258 2 -6 8 -5 203.230 211.200 2 -6 8 -6 3410.44 289.357 2 -6 8 -7 2037.82 296.561 2 6 -8 8 111.118 661.951 2 -6 -9 9 2745.05 1016.95 2 6 9 -8 87.3491 301.572 2 -6 9 7 10494.1 484.695 2 6 -9 -6 732.384 268.738 2 -6 9 5 3324.39 294.063 2 -6 9 4 199.968 213.840 2 -6 9 3 2584.59 222.388 2 6 9 -2 210.481 175.994 2 6 9 -1 13097.2 333.002 2 6 9 0 311.481 158.599 2 6 9 1 3047.09 190.504 2 6 9 2 467.435 175.150 2 -6 9 -3 1898.39 204.469 2 -6 9 -4 14.4136 202.012 2 6 9 5 7105.96 398.103 2 6 9 6 573.357 280.336 2 -6 9 -7 600.178 308.342 2 6 10 -8 4024.94 396.309 2 6 10 -7 288.238 258.857 2 -6 10 6 7234.23 378.340 2 6 10 -5 2629.01 291.733 2 6 10 -4 311.156 230.403 2 6 10 -3 4063.47 259.636 2 6 10 -2 9326.96 330.116 2 6 10 -1-39.6122 170.042 2 6 10 0 5102.05 260.456 2 -6 -10 -1 2558.11 192.511 2 6 10 2 977.745 186.501 2 -6 10 -3 2317.91 221.364 2 -6 10 -4 3870.04 278.179 2 6 10 5 84.5183 265.105 2 -6 10 -6 1668.87 312.471 2 -6 10 -7 989.135 461.939 2 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1633.90 289.989 2 6 13 3 1392.96 338.676 2 6 13 4-7.66362 321.109 2 -6 13 -5 2769.48 661.815 2 6 -14 -6 6461.53 1026.56 2 6 14 -5 231.808 384.068 2 6 14 -4 96.1853 324.990 2 6 14 -3 197.532 314.412 2 -6 14 2 9294.41 517.373 2 6 14 -1 565.731 275.083 2 6 14 0 4803.63 366.380 2 -6 14 -1 60.5316 297.459 2 6 14 2 237.260 323.272 2 6 14 3 578.221 327.208 2 -6 14 -4 5111.54 652.357 2 6 15 -4 2788.29 624.991 2 6 15 -3 1059.69 350.004 2 6 15 -2 1841.90 408.495 2 6 15 -1 2594.66 332.634 2 6 15 0 545.561 322.163 2 6 15 1 304.045 322.177 2 6 15 2 3800.80 389.882 2 -6 15 -3 966.588 699.274 2 6 16 -3 3477.93 1005.14 2 -6 16 1 142.108 592.274 2 -6 16 0 317.664 574.887 2 -6 16 -1 4920.52 711.861 2 6 16 2 29.5150 517.993 2 -7 0 9 6058.29 560.246 2 7 0 -7 2535.03 431.285 2 -7 0 5 3063.35 363.957 2 -7 0 3 23869.1 600.728 2 -7 0 1 5631.61 390.538 2 7 0 1 10792.8 372.134 2 7 0 3 25705.7 637.386 2 -7 0 -5 481.227 335.013 2 -7 0 -7 5945.18 564.342 2 -7 1 9-65.5706 287.006 2 7 -1 -8 3863.55 318.318 2 7 1 -7 5657.25 402.104 2 7 1 -6-10.3333 222.067 2 7 1 -5 5039.77 297.008 2 -7 1 4 8273.74 287.135 2 -7 -1 3 577.154 163.587 2 -7 1 2 10597.3 304.151 2 -7 1 1 9028.90 278.977 2 -7 1 0 193.484 124.373 2 -7 1 -1 3654.34 176.130 2 7 -1 2 12964.7 289.162 2 -7 -1 -3 342.861 162.670 2 -7 1 -4 4273.83 266.328 2 -7 1 -5 4503.46 289.827 2 -7 1 -6 853.129 258.349 2 -7 1 -7 2192.48 319.448 2 7 2 -10 1295.41 760.926 2 -7 2 9 332.678 286.505 2 7 -2 -8 2109.01 309.273 2 7 2 -7 351.951 282.122 2 7 2 -6 14433.1 466.689 2 7 -2 -5 334.588 234.222 2 -7 2 4 2824.65 227.405 2 -7 2 3 803.789 166.428 2 -7 2 2 8323.64 278.437 2 -7 -2 1 27.9166 147.479 2 -7 -2 0 19281.7 305.401 2 -7 2 -1 187.567 128.823 2 -7 2 -2 1942.77 171.879 2 -7 2 -3 553.609 180.948 2 7 -2 4 6100.85 297.485 2 -7 2 -5 194.379 215.197 2 7 -2 6 10185.2 416.839 2 -7 2 -7 65.5899 286.543 2 -7 -2 -8 499.088 966.263 2 -7 3 9 182.964 329.464 2 7 3 -8 902.755 314.193 2 7 3 -7 7416.96 411.521 2 7 3 -6 60.1026 230.140 2 7 3 -5 8649.69 364.803 2 -7 3 4 2646.55 226.635 2 -7 3 3 47.3050 147.068 2 -7 3 2 3736.89 202.614 2 -7 3 1 20051.9 364.048 2 -7 -3 0 48.9100 122.904 2 7 -3 1 11713.8 275.419 2 7 3 2 5714.59 208.871 2 7 -3 3 740.933 168.596 2 -7 -3 -4 2523.55 260.681 2 7 -3 5 11714.5 446.138 2 -7 -3 -6 649.523 240.908 2 -7 -3 -7 2374.56 308.633 2 -7 -3 -8 698.289 749.583 2 -7 -4 9 7044.91 505.514 2 7 4 -8 261.370 312.617 2 7 4 -7 2166.43 304.957 2 7 4 -6 778.767 239.736 2 -7 4 5 4050.30 291.826 2 7 4 -4 1278.40 187.447 2 -7 4 3 16882.7 354.400 2 -7 4 2 185.684 150.504 2 -7 -4 1 2809.22 190.118 2 -7 4 0 3304.24 171.174 2 7 -4 1 8215.29 258.977 2 -7 -4 -2 513.034 143.980 2 7 -4 3 13612.8 329.108 2 -7 -4 -4 2366.66 232.324 2 -7 -4 -5 954.336 225.726 2 -7 -4 -6 950.263 275.615 2 -7 -4 -7 4027.19 387.366 2 -7 -4 -8 146.899 787.660 2 7 5 -9 296.046 409.716 2 7 5 -8 6440.80 481.519 2 7 5 -7 1103.94 302.552 2 7 5 -6 232.479 285.157 2 7 5 -5 1158.71 233.496 2 -7 5 4 15658.6 413.576 2 -7 5 3 536.666 174.773 2 -7 5 2 10311.3 290.408 2 -7 -5 1 837.522 153.028 2 7 5 0 633.354 142.882 2 -7 5 -1 676.392 172.791 2 7 -5 2 13703.4 382.899 2 -7 5 -3 57.6312 178.760 2 7 -5 4 6583.48 339.272 2 -7 5 -5 864.027 239.009 2 7 5 6 378.980 264.346 2 -7 5 -7 702.934 294.891 2 7 -6 -9 1782.08 619.750 2 7 -6 -8 2281.79 373.733 2 7 6 -7 1551.55 315.123 2 -7 6 6 6271.79 367.130 2 7 6 -5 613.139 220.361 2 7 6 -4 2055.41 224.765 2 -7 6 3 4242.38 250.959 2 -7 6 2 4430.39 250.161 2 -7 -6 1 556.337 154.899 2 7 6 0 15627.7 333.942 2 7 -6 1 1541.71 194.154 2 7 6 2 1117.36 188.790 2 -7 6 -3 3102.15 231.527 2 7 -6 4 4767.00 311.873 2 -7 6 -5 113.344 240.538 2 7 -6 6 6976.15 407.891 2 -7 6 -7 1375.81 324.429 2 -7 7 9-539.164 815.955 2 7 7 -8 349.602 347.533 2 7 7 -7 5052.40 373.817 2 7 7 -6 270.172 252.262 2 -7 7 5 10503.3 386.031 2 -7 7 4 173.021 203.249 2 -7 7 3 17.8515 188.025 2 -7 7 2 92.4406 184.411 2 -7 7 1 15630.4 344.322 2 -7 7 0 179.542 150.906 2 -7 7 -1 12963.5 316.037 2 7 7 2 20.9384 166.425 2 7 -7 3 1005.66 198.170 2 -7 7 -4 119.688 205.445 2 7 -7 5 12032.2 458.055 2 -7 7 -6 93.3008 244.465 2 7 7 7 2094.15 393.597 2 7 -8 -8 210.102 417.059 2 7 8 -7 570.203 276.998 2 -7 8 6 3835.69 311.600 2 -7 8 5 4622.51 293.971 2 -7 8 4 1580.93 236.682 2 -7 8 3 7636.95 314.050 2 -7 8 2 1852.59 216.188 2 -7 8 1 258.233 178.975 2 7 -8 0 7846.51 256.246 2 7 -8 1 3191.18 209.343 2 7 8 2 449.365 171.950 2 -7 -8 -3 4783.99 255.367 2 -7 8 -4 2130.03 230.241 2 -7 8 -5 610.705 228.931 2 -7 8 -6 3658.54 322.435 2 7 -8 7 1026.44 442.452 2 7 9 -8 4865.78 811.368 2 -7 9 7-72.8940 344.776 2 -7 9 6-182.279 323.353 2 -7 9 5 374.134 297.184 2 7 9 -4 9363.39 472.389 2 -7 9 3 160.839 231.979 2 7 9 -2 7166.12 338.850 2 7 9 -1 27.5226 190.896 2 7 -9 0 478.602 180.271 2 7 9 1 68.4992 174.177 2 7 -9 2 9065.04 330.884 2 -7 9 -3 60.7978 194.091 2 -7 9 -4 5548.24 304.482 2 -7 9 -5-27.0181 282.090 2 -7 9 -6 318.901 374.404 2 7 10 -7 1098.57 386.603 2 7 10 -6 2074.84 356.032 2 7 10 -5 860.899 308.245 2 7 10 -4 299.400 262.863 2 7 10 -3 7482.67 360.477 2 7 10 -2 1495.55 242.447 2 7 10 -1 2564.33 230.845 2 7 10 0 3850.70 259.721 2 -7 10 -1 4048.14 235.543 2 7 10 2 450.336 185.936 2 7 10 3 7584.62 326.177 2 -7 10 -4 1934.03 246.493 2 -7 10 -5 125.281 261.135 2 7 -10 6 960.556 712.312 2 7 11 -6 315.663 322.615 2 7 11 -5 4652.31 416.786 2 7 11 -4 140.307 278.136 2 7 11 -3 346.337 222.131 2 7 11 -2 1330.31 231.011 2 7 -11 -1 8856.75 350.207 2 7 11 0-20.0823 207.621 2 7 11 1 5174.19 287.169 2 7 11 2 1077.47 203.999 2 -7 11 -3 486.508 212.575 2 -7 11 -4 305.808 238.083 2 -7 11 -5 4854.59 502.819 2 7 -12 -6 7126.83 1101.67 2 7 12 -5 1095.38 337.687 2 7 12 -4 1125.90 331.498 2 7 12 -3 1297.17 270.746 2 7 12 -2 3118.20 279.205 2 7 12 -1 170.931 221.645 2 7 12 0 5791.10 341.464 2 7 12 1 363.801 257.486 2 7 12 2 776.669 235.654 2 -7 12 -3 1062.35 244.192 2 7 -12 4 1780.50 409.785 2 7 13 -4 3511.57 404.775 2 7 13 -3 77.0286 300.450 2 7 13 -2 4011.77 340.293 2 7 13 -1 1303.77 272.721 2 7 13 0 121.004 251.976 2 7 13 1 1182.05 282.633 2 7 13 2 5309.16 364.224 2 -7 13 -3 34.6460 443.953 2 -7 13 -4 2335.06 701.401 2 7 -14 -4 616.515 733.920 2 7 14 -3 7280.28 788.434 2 7 14 -2 510.469 398.373 2 7 14 -1 1451.07 319.790 2 7 14 0 344.485 321.672 2 7 14 1 2691.20 483.902 2 7 14 2 1.80035 536.491 2 7 15 -3 283.591 916.710 2 7 -15 -2 1316.93 737.004 2 7 15 -1 3205.98 628.390 2 -7 15 0 53.9382 1025.93 2 8 -6 6 1668.92 547.430 2 10 5 -3 5249.90 980.052 2 -10 -5 -2-287.058 811.310 2 10 7 -2 4552.94 995.734 2 0 0 0 0.00000 0.00000 0 TITL aalborg_pgj_twin1_hklf4 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 7.685244 14.399157 8.796316 90.0000 95.8602 90.0000 ZERR 3.00 0.000330 0.000561 0.000358 0.0000 0.0040 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N Cl Au UNIT 36.00 42.00 6.00 12.00 6.00 REM CrysAlisPro recorded range (K): Min=99.8; max=101.1; aver:100.4 TEMP -173 TREF HKLF 5 BASF 0.45427 END ; _shelx_hkl_checksum 94399 _shelx_res_file ; TITL aalborg_pgj_5 in P2(1)/n shelx.res created by SHELXL-2019/3 at 15:57:16 on 11-Jun-2024 CELL 0.71073 7.685244 14.399157 8.796316 90.000 95.8602 90.000 ZERR 4.00 0.0007 0.0012 0.0007 0.000 0.008 0.000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N Cl Au UNIT 24 28 4 12 4 FMAP 2 PLAN 10 L.S. 6 TEMP -173 SIZE 0.3 0.03 0.02 SHEL 999 0.75 OMIT 5 -13 -7 OMIT 8 -3 6 EQIV $1 x, y, z-1 EQIV $2 -x+1/2, y-1/2, -z+3/2 EQIV $3 x-1/2, -y+3/2, z-1/2 EQIV $4 -x+1, -y+1, -z+1 EQIV $5 -x+1, -y+1, -z+2 EQIV $6 -x, -y+1, -z+1 EQIV $7 x-1, y, z EQIV $8 x+1/2, -y+3/2, z+1/2, EQIV $9 x+1, y, z EQIV $10 -x, -y+1, -z+2 HTAB C13 Cl1_$1 HTAB C14 Cl1_$2 HTAB C15 Cl1_$2 HTAB C17 Cl1_$3 HTAB C17 Cl1_$1 HTAB C14 Cl2_$4 HTAB C16 Cl2_$5 HTAB C17 Cl2 HTAB C14 Cl3_$6 RTAB DIST Cl1 Cl3_$8 RTAB ANGL Au1 Cl1 Cl3_$8 RTAB DIST Cl2 Cl2_$5 RTAB ANGL Au1 Cl2 Cl2_$5 RTAB DIST Cl2 Cl3_$9 RTAB ANGL Au1 Cl2 Cl3_$9 RTAB DIST Cl2 Au1_$5 RTAB ANGL Au1 Cl2 Au1_$5 RTAB DIST Cl3 Cl1_$3 RTAB ANGL Au1 Cl3 Cl1_$3 RTAB DIST Cl3 Cl2_$7 RTAB ANGL Au1 Cl3 Cl2_$7 RTAB DIST Cl3 Cl3_$10 RTAB ANGL Au1 Cl3 Cl3_$10 RTAB DIST Au1 Au1_$5 RTAB DIST Au1 Cl2_$5 ACTA 56 CONF 2.4 BOND $H WGHT 0.024300 BASF 0.47096 FVAR 1.20907 AU1 5 0.317985 0.609291 0.914237 11.00000 0.01501 0.01177 = 0.01354 -0.00073 0.00270 -0.00077 CL1 4 0.381387 0.687158 1.137519 11.00000 0.03113 0.02229 = 0.01670 -0.00373 0.00131 -0.00073 CL2 4 0.608189 0.594587 0.885501 11.00000 0.01611 0.02764 = 0.02071 -0.00142 0.00086 -0.00366 CL3 4 0.027667 0.625954 0.930625 11.00000 0.01793 0.02701 = 0.02386 -0.00250 0.00345 0.00246 N11 3 0.262511 0.537154 0.715793 11.00000 0.01486 0.01664 = 0.01189 0.00058 0.00087 0.00195 C12 1 0.273266 0.575368 0.579094 11.00000 0.01532 0.01426 = 0.02445 0.00254 0.00286 -0.00056 C13 1 0.242297 0.520275 0.449006 11.00000 0.02267 0.02985 = 0.01144 -0.00108 0.00224 0.00104 AFIX 43 H13 2 0.249795 0.546607 0.350865 11.00000 -1.20000 AFIX 0 C14 1 0.200963 0.428034 0.462078 11.00000 0.02958 0.02498 = 0.01734 -0.00471 0.00169 -0.00062 AFIX 43 H14 2 0.181597 0.390143 0.373554 11.00000 -1.20000 AFIX 0 C15 1 0.187899 0.391101 0.604469 11.00000 0.03773 0.01461 = 0.02801 0.00210 0.00310 -0.00098 AFIX 43 H15 2 0.157140 0.327702 0.615089 11.00000 -1.20000 AFIX 0 C16 1 0.219294 0.445920 0.729986 11.00000 0.02738 0.01996 = 0.01693 0.00092 -0.00110 -0.00334 AFIX 43 H16 2 0.211063 0.420448 0.828621 11.00000 -1.20000 AFIX 0 C17 1 0.314562 0.676377 0.569339 11.00000 0.03850 0.02214 = 0.01448 0.00213 0.00131 -0.00044 AFIX 137 H17A 2 0.228129 0.712469 0.618885 11.00000 -1.50000 H17B 2 0.311091 0.694740 0.461793 11.00000 -1.50000 H17C 2 0.431574 0.688223 0.620934 11.00000 -1.50000 AFIX 0 HKLF 5 REM aalborg_pgj_5 in P2(1)/n REM wR2 = 0.0491, GooF = S = 0.927, Restrained GooF = 0.927 for all data REM R1 = 0.0238 for 2943 Fo > 4sig(Fo) and 0.0314 for all 3572 data REM 102 parameters refined using 0 restraints END WGHT 0.0243 0.0000 REM Highest difference peak 1.861, deepest hole -0.865, 1-sigma level 0.214 Q1 1 0.2572 0.6143 0.8210 11.00000 0.05 1.86 Q2 1 0.3798 0.6144 0.8329 11.00000 0.05 1.69 Q3 1 0.3509 0.6136 1.0256 11.00000 0.05 1.61 Q4 1 0.2506 0.6132 1.0048 11.00000 0.05 1.40 Q5 1 0.5317 0.6120 0.9366 11.00000 0.05 1.04 Q6 1 0.1156 0.6066 0.9191 11.00000 0.05 1.01 Q7 1 -0.0190 0.6198 0.8265 11.00000 0.05 0.83 Q8 1 0.0209 0.6106 1.0111 11.00000 0.05 0.74 Q9 1 -0.1372 0.5949 0.8368 11.00000 0.05 0.68 Q10 1 0.1949 0.5556 0.3581 11.00000 0.05 0.66 ; _shelx_res_checksum 51890 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 Au Au1 0.31798(3) 0.60929(2) 0.91424(2) 0.01336(6) Uani d 1 . . Cl Cl1 0.3814(2) 0.68716(10) 1.13752(16) 0.0235(3) Uani d 1 . . Cl Cl2 0.60819(18) 0.59459(10) 0.88550(16) 0.0216(3) Uani d 1 . . Cl Cl3 0.02767(19) 0.62595(10) 0.93062(17) 0.0228(3) Uani d 1 . . N N11 0.2625(6) 0.5372(3) 0.7158(5) 0.0145(10) Uani d 1 . . C C12 0.2733(7) 0.5754(4) 0.5791(7) 0.0180(13) Uani d 1 . . C C13 0.2423(8) 0.5203(4) 0.4490(7) 0.0213(13) Uani d 1 . . H H13 0.249795 0.546607 0.350865 0.026 Uiso calc 1 . . C C14 0.2010(8) 0.4280(4) 0.4621(7) 0.0240(14) Uani d 1 . . H H14 0.181597 0.390143 0.373554 0.029 Uiso calc 1 . . C C15 0.1879(8) 0.3911(4) 0.6045(7) 0.0268(14) Uani d 1 . . H H15 0.157140 0.327702 0.615089 0.032 Uiso calc 1 . . C C16 0.2193(8) 0.4459(4) 0.7300(7) 0.0217(14) Uani d 1 . . H H16 0.211063 0.420448 0.828621 0.026 Uiso calc 1 . . C C17 0.3146(8) 0.6764(4) 0.5693(7) 0.0251(15) Uani d 1 . . H H17A 0.228129 0.712469 0.618885 0.038 Uiso calc 1 . . H H17B 0.311091 0.694740 0.461793 0.038 Uiso calc 1 . . H H17C 0.431574 0.688223 0.620934 0.038 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 0.01501(10) 0.01177(10) 0.01354(10) -0.00077(10) 0.00270(8) -0.00073(11) Cl1 0.0311(9) 0.0223(8) 0.0167(7) -0.0007(6) 0.0013(6) -0.0037(6) Cl2 0.0161(7) 0.0276(9) 0.0207(7) -0.0037(6) 0.0009(6) -0.0014(6) Cl3 0.0179(7) 0.0270(9) 0.0239(8) 0.0025(6) 0.0035(6) -0.0025(7) N11 0.015(3) 0.017(2) 0.012(2) 0.0020(19) 0.0009(19) 0.0006(19) C12 0.015(3) 0.014(3) 0.024(3) -0.001(2) 0.003(3) 0.003(2) C13 0.023(4) 0.030(4) 0.011(3) 0.001(3) 0.002(2) -0.001(3) C14 0.030(4) 0.025(3) 0.017(3) -0.001(3) 0.002(3) -0.005(3) C15 0.038(4) 0.015(3) 0.028(4) -0.001(3) 0.003(3) 0.002(3) C16 0.027(4) 0.020(3) 0.017(3) -0.003(3) -0.001(3) 0.001(3) C17 0.039(4) 0.022(3) 0.014(3) 0.000(3) 0.001(3) 0.002(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 . . 89.27(13) y N11 Au1 Cl1 . . 178.94(13) y Cl3 Au1 Cl1 . . 91.06(6) y N11 Au1 Cl2 . . 88.81(13) y Cl3 Au1 Cl2 . . 177.20(5) y Cl1 Au1 Cl2 . . 90.91(5) y C12 N11 C16 . . 121.2(5) y C12 N11 Au1 . . 122.4(4) ? C16 N11 Au1 . . 116.4(4) ? N11 C12 C13 . . 119.0(5) ? N11 C12 C17 . . 119.2(5) ? C13 C12 C17 . . 121.8(5) ? C14 C13 C12 . . 120.2(6) ? C14 C13 H13 . . 119.9 ? C12 C13 H13 . . 119.9 ? C13 C14 C15 . . 119.3(6) ? C13 C14 H14 . . 120.3 ? C15 C14 H14 . . 120.3 ? C16 C15 C14 . . 119.5(6) ? C16 C15 H15 . . 120.2 ? C14 C15 H15 . . 120.2 ? C15 C16 N11 . . 120.7(6) ? C15 C16 H16 . . 119.7 ? N11 C16 H16 . . 119.7 ? 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 . 2.039(4) y Au1 Cl3 . 2.2632(15) y Au1 Cl1 . 2.2708(14) y Au1 Cl2 . 2.2799(15) y N11 C12 . 1.333(7) y N11 C16 . 1.364(7) y C12 C13 . 1.393(8) ? C12 C17 . 1.493(8) ? C13 C14 . 1.373(8) ? C13 H13 . 0.9500 ? C14 C15 . 1.374(8) ? C14 H14 . 0.9500 ? C15 C16 . 1.359(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 1_554 0.95 3.00 3.876(6) 153.1 ? C14 H14 Cl1 2_546 0.95 2.96 3.617(6) 127.2 ? C15 H15 Cl1 2_546 0.95 3.00 3.634(6) 125.6 ? C17 H17A Cl1 4_575 0.98 3.05 3.964(6) 155.6 ? C17 H17B Cl1 1_554 0.98 2.96 3.888(6) 158.6 yes C14 H14 Cl2 3_666 0.95 2.93 3.538(6) 122.8 yes C16 H16 Cl2 3_667 0.95 2.75 3.553(6) 142.2 yes C17 H17C Cl2 . 0.98 2.90 3.596(6) 128.5 yes C14 H14 Cl3 3_566 0.95 2.99 3.793(6) 143.5 ? 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 C12 . . . . 101.8(4) y Cl2 Au1 N11 C12 . . . . -76.2(4) y Cl3 Au1 N11 C16 . . . . -80.4(4) y Cl2 Au1 N11 C16 . . . . 101.6(4) y C16 N11 C12 C13 . . . . -1.0(8) ? Au1 N11 C12 C13 . . . . 176.6(4) ? C16 N11 C12 C17 . . . . 177.8(5) ? Au1 N11 C12 C17 . . . . -4.6(7) ? N11 C12 C13 C14 . . . . 0.1(9) ? C17 C12 C13 C14 . . . . -178.6(6) ? C12 C13 C14 C15 . . . . 1.0(9) ? C13 C14 C15 C16 . . . . -1.2(9) ? C14 C15 C16 N11 . . . . 0.4(9) ? C12 N11 C16 C15 . . . . 0.8(9) ? Au1 N11 C16 C15 . . . . -177.0(4) ?