#------------------------------------------------------------------------------ #$Date: 2024-08-01 04:19:28 +0200 (Thu, 01 Aug 2024) $ #$Revision: 293619 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023216.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_2023216 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 Br3 (C6 H7 N)]' _chemical_formula_moiety 'C6 H7 Au Br3 N' _chemical_formula_sum 'C6 H7 Au Br3 N' _chemical_formula_weight 529.82 _chemical_name_systematic ; Tribromido(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 96.617(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0776(4) _cell_length_b 14.7230(7) _cell_length_c 8.9682(4) _cell_measurement_reflns_used 7970 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.1580 _cell_measurement_theta_min 3.1930 _cell_volume 1059.45(9) _computing_cell_refinement ; CrysAlisPro, Version 1.171.41.93a (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro, Version 1.171.36.28 (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 0.954 _diffrn_measured_fraction_theta_max 0.954 _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 0.0869 _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 3597 _diffrn_reflns_theta_full 28.000 _diffrn_reflns_theta_max 28.277 _diffrn_reflns_theta_min 3.215 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 25.142 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.57074 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2020) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 3.322 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cube _exptl_crystal_F_000 936 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.259 _refine_diff_density_min -1.400 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.797 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 102 _refine_ls_number_reflns 3597 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.797 _refine_ls_R_factor_all 0.0447 _refine_ls_R_factor_gt 0.0277 _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^)+(0.0102P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0379 _refine_ls_wR_factor_ref 0.0401 _reflns_number_gt 2716 _reflns_number_total 3597 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5729.cif _cod_data_source_block 2 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2023216 _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 0.272 _shelx_estimated_absorpt_t_max 0.272 _shelx_hkl_file ; 0 0 -2 33076.5 307.259 -2 0 0 -2 33076.5 307.259 1 0 0 -4 79638.4 656.990 -2 0 0 -4 79638.4 656.990 1 0 0 6 40872.3 590.484 -2 0 0 6 40872.3 590.484 1 0 0 8 23.1036 432.250 -2 0 0 8 23.1036 432.250 1 0 0 -10 713.749 446.458 -2 0 0 -10 713.749 446.458 1 0 0 12 2258.80 888.082 -2 0 0 12 2258.80 888.082 1 0 -1 -2 20885.6 206.291 -2 0 1 -2 20885.6 206.291 1 0 -1 -3 5840.56 117.527 -2 0 1 -3 5840.56 117.527 1 0 -1 4 36760.7 311.809 -2 0 1 4 36760.7 311.809 1 0 -1 5 42939.6 393.006 -2 0 1 5 42939.6 393.006 1 0 1 -6 325.134 111.787 -2 0 -1 -6 325.134 111.787 1 0 1 -7 2915.88 210.496 -2 0 -1 -7 2915.88 210.496 1 0 1 -8 17174.1 740.116 -2 0 -1 -8 17174.1 740.116 1 0 -1 -9 92.5199 289.026 -2 0 1 -9 92.5199 289.026 1 0 -1 10 3692.17 395.543 -2 0 1 10 3692.17 395.543 1 0 1 -11 2214.14 467.624 -2 0 -1 -11 2214.14 467.624 1 0 -1 -12 963.310 545.413 -2 0 1 -12 963.310 545.413 1 0 -2 -1 33842.2 224.660 -2 0 2 -1 33842.2 224.660 1 0 -2 2 739.963 83.3921 -2 0 2 2 739.963 83.3921 1 0 -2 -3 116184. 522.186 -2 0 2 -3 116184. 522.186 1 0 -2 4 595.710 84.8391 -2 0 2 4 595.710 84.8391 1 0 2 5 21974.5 261.847 -2 0 -2 5 21974.5 261.847 1 0 2 -6 3980.66 167.578 -2 0 -2 -6 3980.66 167.578 1 0 2 -7 13552.8 368.738 -2 0 -2 -7 13552.8 368.738 1 0 -2 8 104.760 250.077 -2 0 2 8 104.760 250.077 1 0 -2 -9 22179.6 962.415 -2 0 2 -9 22179.6 962.415 1 0 2 10 1434.59 378.103 -2 0 -2 10 1434.59 378.103 1 0 -2 11 266.845 410.638 -2 0 2 11 266.845 410.638 1 0 2 12-49.4553 660.080 -2 0 -2 12-49.4553 660.080 1 0 3 -1 59341.1 310.168 -2 0 -3 -1 59341.1 310.168 1 0 -3 2 121606. 520.861 -2 0 3 2 121606. 520.861 1 0 -3 -3 5060.31 126.126 -2 0 3 -3 5060.31 126.126 1 0 -3 -4 29408.5 273.669 -2 0 3 -4 29408.5 273.669 1 0 3 -5 11831.1 194.585 -2 0 -3 -5 11831.1 194.585 1 0 3 6 8370.81 221.951 -2 0 -3 6 8370.81 221.951 1 0 -3 -7 1534.26 201.814 -2 0 3 -7 1534.26 201.814 1 0 3 -8 6874.64 592.155 -2 0 -3 -8 6874.64 592.155 1 0 3 -9 191.368 297.529 -2 0 -3 -9 191.368 297.529 1 0 3 -10 1366.55 364.347 -2 0 -3 -10 1366.55 364.347 1 0 3 11 13.4383 410.756 -2 0 -3 11 13.4383 410.756 1 0 3 12 342.949 774.708 -2 0 -3 12 342.949 774.708 1 0 -4 0 136068. 719.423 -2 0 4 0 136068. 719.423 1 0 4 1 24496.0 210.684 -2 0 -4 1 24496.0 210.684 1 0 4 2 28533.9 277.623 -2 0 -4 2 28533.9 277.623 1 0 4 -3 18951.1 272.789 -2 0 -4 -3 18951.1 272.789 1 0 4 -4 29252.5 398.839 -2 0 -4 -4 29252.5 398.839 1 0 -4 -5 6000.95 181.452 -2 0 4 -5 6000.95 181.452 1 0 4 6 39502.1 509.914 -2 0 -4 6 39502.1 509.914 1 0 4 -7 2971.46 227.883 -2 0 -4 -7 2971.46 227.883 1 0 4 -8 2652.02 264.972 -2 0 -4 -8 2652.02 264.972 1 0 -4 9 686.911 304.262 -2 0 4 9 686.911 304.262 1 0 4 10 3102.23 389.842 -2 0 -4 10 3102.23 389.842 1 0 4 11 212.663 450.039 -2 0 -4 11 212.663 450.039 1 0 4 -12 1729.36 997.005 -2 0 -4 -12 1729.36 997.005 1 0 5 -1 52971.4 338.050 -2 0 -5 -1 52971.4 338.050 1 0 -5 2 6012.54 154.979 -2 0 5 2 6012.54 154.979 1 0 5 -3 473.097 107.260 -2 0 -5 -3 473.097 107.260 1 0 5 -4 11282.2 241.082 -2 0 -5 -4 11282.2 241.082 1 0 -5 -5 36075.1 448.997 -2 0 5 -5 36075.1 448.997 1 0 -5 6 1903.79 173.010 -2 0 5 6 1903.79 173.010 1 0 5 7 22854.6 599.611 -2 0 -5 7 22854.6 599.611 1 0 5 -8 2965.46 292.771 -2 0 -5 -8 2965.46 292.771 1 0 5 9 1424.90 331.035 -2 0 -5 9 1424.90 331.035 1 0 5 10 2568.77 415.984 -2 0 -5 10 2568.77 415.984 1 0 -5 11 5484.80 737.892 -2 0 5 11 5484.80 737.892 1 0 -5 12-430.356 2473.53 -2 0 5 12-430.356 2473.53 1 0 6 0 17513.9 285.640 -2 0 -6 0 17513.9 285.640 1 0 6 1 36557.6 320.604 -2 0 -6 1 36557.6 320.604 1 0 -6 2 2764.89 124.730 -2 0 6 2 2764.89 124.730 1 0 6 -3 71553.2 572.696 -2 0 -6 -3 71553.2 572.696 1 0 -6 4 6149.15 205.226 -2 0 6 4 6149.15 205.226 1 0 -6 -5 1553.22 148.033 -2 0 6 -5 1553.22 148.033 1 0 -6 -6 9155.77 288.727 -2 0 6 -6 9155.77 288.727 1 0 6 -7 5596.73 293.825 -2 0 -6 -7 5596.73 293.825 1 0 6 -8 377.081 261.432 -2 0 -6 -8 377.081 261.432 1 0 -6 9 3866.38 366.001 -2 0 6 9 3866.38 366.001 1 0 6 -10 4314.09 511.261 -2 0 -6 -10 4314.09 511.261 1 0 6 11 2258.19 551.945 -2 0 -6 11 2258.19 551.945 1 0 7 -1 1873.37 121.013 -2 0 -7 -1 1873.37 121.013 1 0 -7 2 102000. 619.731 -2 0 7 2 102000. 619.731 1 0 -7 -3 5608.17 176.331 -2 0 7 -3 5608.17 176.331 1 0 -7 -4 21388.8 388.690 -2 0 7 -4 21388.8 388.690 1 0 7 -5 198.711 149.432 -2 0 -7 -5 198.711 149.432 1 0 7 -6 6750.47 285.199 -2 0 -7 -6 6750.47 285.199 1 0 -7 -7 8329.67 404.724 -2 0 7 -7 8329.67 404.724 1 0 -7 8 9212.31 440.422 -2 0 7 8 9212.31 440.422 1 0 7 9 966.662 342.787 -2 0 -7 9 966.662 342.787 1 0 -7 -10 1975.05 415.340 -2 0 7 -10 1975.05 415.340 1 0 7 -11 1178.19 532.032 -2 0 -7 -11 1178.19 532.032 1 0 8 0 11433.0 305.997 -2 0 -8 0 11433.0 305.997 1 0 -8 1 8567.68 204.397 -2 0 8 1 8567.68 204.397 1 0 -8 -2 13797.1 250.252 -2 0 8 -2 13797.1 250.252 1 0 -8 3 20398.9 332.473 -2 0 8 3 20398.9 332.473 1 0 -8 4 793.342 149.622 -2 0 8 4 793.342 149.622 1 0 8 5 112.623 176.102 -2 0 -8 5 112.623 176.102 1 0 -8 6 25061.8 570.262 -2 0 8 6 25061.8 570.262 1 0 -8 -7 7250.69 342.949 -2 0 8 -7 7250.69 342.949 1 0 -8 8 5472.83 423.680 -2 0 8 8 5472.83 423.680 1 0 -8 9 1874.17 329.157 -2 0 8 9 1874.17 329.157 1 0 8 -10 4520.91 502.581 -2 0 -8 -10 4520.91 502.581 1 0 8 -11 574.218 661.406 -2 0 -8 -11 574.218 661.406 1 0 -9 -1 41025.5 434.774 -2 0 9 -1 41025.5 434.774 1 0 -9 2 3271.43 160.556 -2 0 9 2 3271.43 160.556 1 0 9 3 287.771 139.676 -2 0 -9 3 287.771 139.676 1 0 9 4 840.058 170.413 -2 0 -9 4 840.058 170.413 1 0 9 5 23854.3 480.193 -2 0 -9 5 23854.3 480.193 1 0 9 -6 739.850 202.532 -2 0 -9 -6 739.850 202.532 1 0 -9 7 12823.8 501.155 -2 0 9 7 12823.8 501.155 1 0 -9 8 1478.77 290.023 -2 0 9 8 1478.77 290.023 1 0 -9 9 913.993 330.078 -2 0 9 9 913.993 330.078 1 0 -9 10 1005.23 445.718 -2 0 9 10 1005.23 445.718 1 0 -9 11 4204.53 1403.34 -2 0 9 11 4204.53 1403.34 1 0 10 0 44280.7 666.131 -2 0 -10 0 44280.7 666.131 1 0 10 1 6689.04 204.530 -2 0 -10 1 6689.04 204.530 1 0 10 -2 2164.08 156.176 -2 0 -10 -2 2164.08 156.176 1 0 -10 3 13189.0 333.230 -2 0 10 3 13189.0 333.230 1 0 -10 4 28295.2 471.698 -2 0 10 4 28295.2 471.698 1 0 10 -5 1396.61 185.256 -2 0 -10 -5 1396.61 185.256 1 0 10 6 4800.05 310.296 -2 0 -10 6 4800.05 310.296 1 0 10 -7 627.901 251.227 -2 0 -10 -7 627.901 251.227 1 0 10 8 1158.03 315.970 -2 0 -10 8 1158.03 315.970 1 0 10 -9 2672.86 475.644 -2 0 -10 -9 2672.86 475.644 1 0 -10 -10 1197.21 467.693 -2 0 10 -10 1197.21 467.693 1 0 -11 1 1697.00 158.947 -2 0 11 1 1697.00 158.947 1 0 11 2 18035.6 352.545 -2 0 -11 2 18035.6 352.545 1 0 11 3 8602.02 296.851 -2 0 -11 3 8602.02 296.851 1 0 11 4 23714.8 468.453 -2 0 -11 4 23714.8 468.453 1 0 11 5 1055.13 220.761 -2 0 -11 5 1055.13 220.761 1 0 -11 -6 295.002 245.359 -2 0 11 -6 295.002 245.359 1 0 -11 7 3569.66 333.385 -2 0 11 7 3569.66 333.385 1 0 -11 8 9343.87 704.588 -2 0 11 8 9343.87 704.588 1 0 11 9 1796.03 469.720 -2 0 -11 9 1796.03 469.720 1 0 11 -10 5131.02 916.600 -2 0 -11 -10 5131.02 916.600 1 0 -12 0 8735.03 371.156 -2 0 12 0 8735.03 371.156 1 0 12 1 2017.42 183.119 -2 0 -12 1 2017.42 183.119 1 0 12 -2 1697.25 185.465 -2 0 -12 -2 1697.25 185.465 1 0 -12 3 9437.94 312.809 -2 0 12 3 9437.94 312.809 1 0 12 4 234.519 214.257 -2 0 -12 4 234.519 214.257 1 0 12 -5 2421.43 250.140 -2 0 -12 -5 2421.43 250.140 1 0 -12 -6 4467.18 318.157 -2 0 12 -6 4467.18 318.157 1 0 12 7 7790.47 401.755 -2 0 -12 7 7790.47 401.755 1 0 12 8 2106.96 365.010 -2 0 -12 8 2106.96 365.010 1 0 12 -9 7540.45 824.594 -2 0 -12 -9 7540.45 824.594 1 0 -12 10 151.324 1205.24 -2 0 12 10 151.324 1205.24 1 0 13 1 21171.2 392.829 -2 0 -13 1 21171.2 392.829 1 0 13 -2 3130.75 234.804 -2 0 -13 -2 3130.75 234.804 1 0 13 -3 1228.96 211.456 -2 0 -13 -3 1228.96 211.456 1 0 -13 4 159.554 231.132 -2 0 13 4 159.554 231.132 1 0 -13 5 12319.9 419.171 -2 0 13 5 12319.9 419.171 1 0 -13 -6 3084.35 317.709 -2 0 13 -6 3084.35 317.709 1 0 13 -7 1777.61 368.169 -2 0 -13 -7 1777.61 368.169 1 0 13 8 1322.14 401.951 -2 0 -13 8 1322.14 401.951 1 0 -13 -9 271.402 579.552 -2 0 13 -9 271.402 579.552 1 0 -14 0 22047.3 633.924 -2 0 14 0 22047.3 633.924 1 0 -14 -1 577.531 192.538 -2 0 14 -1 577.531 192.538 1 0 -14 -2 983.334 199.753 -2 0 14 -2 983.334 199.753 1 0 14 3 723.794 228.276 -2 0 -14 3 723.794 228.276 1 0 14 4 8665.63 387.934 -2 0 -14 4 8665.63 387.934 1 0 -14 5 8012.40 380.176 -2 0 14 5 8012.40 380.176 1 0 14 -6 6493.44 398.596 -2 0 -14 -6 6493.44 398.596 1 0 14 -7 329.668 335.264 -2 0 -14 -7 329.668 335.264 1 0 14 -8 233.905 478.088 -2 0 -14 -8 233.905 478.088 1 0 -14 9 4695.03 1721.31 -2 0 14 9 4695.03 1721.31 1 0 -15 -1 669.437 216.981 -2 0 15 -1 669.437 216.981 1 0 -15 2 2153.81 259.926 -2 0 15 2 2153.81 259.926 1 0 -15 3 203.845 232.678 -2 0 15 3 203.845 232.678 1 0 15 4 8489.97 393.208 -2 0 -15 4 8489.97 393.208 1 0 -15 5 2472.57 295.251 -2 0 15 5 2472.57 295.251 1 0 -15 -6 619.070 317.476 -2 0 15 -6 619.070 317.476 1 0 15 -7 855.611 481.133 -2 0 -15 -7 855.611 481.133 1 0 15 8 7593.77 1270.57 -2 0 -15 8 7593.77 1270.57 1 0 16 0 1761.60 339.368 -2 0 -16 0 1761.60 339.368 1 0 -16 1 3535.97 301.599 -2 0 16 1 3535.97 301.599 1 0 16 -2 383.225 261.658 -2 0 -16 -2 383.225 261.658 1 0 16 3 9376.97 400.090 -2 0 -16 3 9376.97 400.090 1 0 -16 -4 87.5255 289.702 -2 0 16 -4 87.5255 289.702 1 0 16 5 301.238 323.226 -2 0 -16 5 301.238 323.226 1 0 16 -6 362.878 330.360 -2 0 -16 -6 362.878 330.360 1 0 16 -7 2241.93 754.590 -2 0 -16 -7 2241.93 754.590 1 0 16 8 1480.90 2084.28 -2 0 -16 8 1480.90 2084.28 1 0 -17 1 2781.52 303.318 -2 0 17 1 2781.52 303.318 1 0 17 -2 9563.24 411.305 -2 0 -17 -2 9563.24 411.305 1 0 -17 3 266.728 294.062 -2 0 17 3 266.728 294.062 1 0 17 -4 679.794 320.666 -2 0 -17 -4 679.794 320.666 1 0 17 5 1916.25 371.860 -2 0 -17 5 1916.25 371.860 1 0 -17 6 3804.01 717.436 -2 0 17 6 3804.01 717.436 1 0 -18 0 2476.33 499.991 -2 0 18 0 2476.33 499.991 1 0 18 -1 426.253 304.693 -2 0 -18 -1 426.253 304.693 1 0 -18 -2 1169.85 319.930 -2 0 18 -2 1169.85 319.930 1 0 18 3 253.509 343.666 -2 0 -18 3 253.509 343.666 1 0 18 -4 767.435 372.302 -2 0 -18 -4 767.435 372.302 1 0 -18 -5 1836.97 557.136 -2 0 18 -5 1836.97 557.136 1 0 18 -6 5201.10 2582.34 -2 0 -18 -6 5201.10 2582.34 1 0 19 -1 1436.20 334.940 -2 0 -19 -1 1436.20 334.940 1 0 19 -2 1859.42 393.182 -2 0 -19 -2 1859.42 393.182 1 0 19 3 92.1107 408.611 -2 0 -19 3 92.1107 408.611 1 0 19 -4 848.638 542.342 -2 0 -19 -4 848.638 542.342 1 0 -20 0 1322.12 734.089 -2 0 20 0 1322.12 734.089 1 0 20 1 2062.72 623.943 -2 0 -20 1 2062.72 623.943 1 0 20 2 595.699 723.917 -2 0 -20 2 595.699 723.917 1 1 0 -11 428.749 495.703 1 -1 0 9 6360.79 422.072 1 1 0 -7 101.020 181.353 1 1 0 -5 1880.45 119.094 1 1 0 -3 266.478 81.0568 1 -1 0 1 21233.1 328.389 1 -1 0 -1 747.586 92.6090 1 1 0 3 41189.1 363.765 1 1 0 5 31788.0 381.521 1 1 0 7 11444.2 397.737 1 1 0 9 26117.2 843.412 1 1 0 11 932.738 413.977 1 -1 1 12 733.466 520.554 1 -1 1 11 109.111 329.781 1 -1 1 10 1207.55 255.964 1 -1 1 9 911.060 219.116 1 1 1 -8 340.554 150.267 1 1 1 -7 227.831 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325.492 1 -2 3 7 232.063 138.356 1 2 -3 -6 11227.4 216.248 1 2 -3 -5 3907.55 119.173 1 2 -3 -4 1922.36 89.1592 1 -2 -3 3 254.957 58.3626 1 -2 3 2 5173.59 98.2646 1 -2 -3 1 440.002 66.3419 1 2 -3 0 346.265 59.0659 1 2 -3 1 1641.69 77.9284 1 -2 3 -2 339.548 67.1826 1 -2 -3 -3 43.9889 86.2918 1 -2 -3 -4 155.075 78.5696 1 2 3 5 2182.96 131.121 1 -2 3 -6 3382.41 167.058 1 2 3 7 1345.59 167.314 1 2 -3 8 112.619 198.464 1 -2 -3 -9 976.498 252.046 1 -2 -3 -10 4611.28 363.072 1 2 3 11 670.404 331.768 1 2 -4 -12 803.950 1068.96 1 -2 -4 11 2406.90 421.539 1 2 -4 -10 9256.51 447.420 1 -2 4 9 1212.60 225.601 1 2 -4 -8 5231.17 259.025 1 -2 -4 7 7673.44 233.076 1 2 -4 -6 1313.39 130.761 1 2 -4 -5 861.226 95.8659 1 2 -4 -4 11371.0 160.900 1 2 4 -3 9665.94 139.013 1 2 -4 -2 1892.04 68.9641 1 -2 -4 1 932.641 60.8309 1 2 -4 0 425.618 60.0493 1 -2 -4 -1 1126.70 78.0929 1 -2 4 -2 2878.13 94.1129 1 2 4 3 2171.75 103.359 1 2 4 4 103.691 82.6670 1 -2 -4 -5 1055.59 117.994 1 2 4 6 983.112 139.400 1 -2 4 -7 4352.40 204.812 1 -2 4 -8 2334.89 237.402 1 -2 -4 -9 484.173 262.519 1 2 -4 10 49.2959 285.580 1 -2 -4 -11 2167.63 341.933 1 2 -5 -12 297.324 1209.43 1 -2 -5 11 4706.59 533.392 1 2 -5 -10 351.947 269.175 1 2 -5 -9 4101.70 292.010 1 2 -5 -8 7.60928 182.209 1 2 5 -7 43.7640 156.966 1 -2 -5 6 1342.70 141.757 1 -2 -5 5 3399.11 140.633 1 -2 5 4 4168.19 116.327 1 -2 5 3 8765.41 141.782 1 2 5 -2 58.2876 59.3674 1 -2 -5 1 88.1832 62.3259 1 2 5 0 1888.59 73.3174 1 -2 5 -1 9102.50 140.309 1 2 -5 2 27.8482 71.4109 1 -2 5 -3 2215.54 101.216 1 2 -5 4 563.638 91.0596 1 2 5 5 926.219 122.941 1 -2 5 -6 171.425 142.310 1 -2 5 -7 1468.58 187.502 1 -2 -5 -8 676.319 216.978 1 2 -5 9 877.271 260.819 1 2 -5 10 56.0379 284.313 1 -2 -5 -11 1.01316 341.075 1 2 -6 -11 6087.63 580.369 1 2 -6 -10 3100.51 353.210 1 -2 -6 9 195.645 253.106 1 -2 6 8 150.719 196.403 1 2 6 -7 14016.6 334.874 1 2 -6 -6 2325.91 160.668 1 2 -6 -5 1823.13 126.433 1 2 -6 -4 3445.78 125.219 1 2 -6 -3 2897.03 103.438 1 -2 6 2 289.692 72.8608 1 2 -6 -1 588.083 70.0510 1 2 -6 0 4117.26 101.550 1 2 6 1 336.863 72.2290 1 2 6 2 3763.36 112.470 1 2 -6 3 437.438 89.9152 1 2 6 4 66.5296 99.0577 1 -2 6 -5 1599.49 144.584 1 -2 -6 -6 513.182 145.396 1 2 6 7 1434.93 189.504 1 -2 -6 -8 952.950 225.480 1 -2 6 -9 2155.53 284.661 1 2 6 10 574.584 302.608 1 -2 -6 -11 3472.54 678.711 1 -2 -7 11 6.21954 380.845 1 2 -7 -10 1050.17 319.799 1 -2 -7 9-44.9466 274.551 1 -2 -7 8 12969.0 365.786 1 2 -7 -7 2463.62 209.158 1 2 7 -6 10992.3 297.948 1 2 7 -5 2001.66 143.757 1 2 -7 -4 2351.34 128.985 1 2 7 -3 2518.20 119.126 1 -2 -7 2 7879.85 149.604 1 2 -7 -1 2810.53 93.4113 1 2 7 0 102.131 72.1227 1 -2 -7 -1 847.978 81.8539 1 -2 -7 -2 93.5633 83.9157 1 -2 7 -3 82.6004 95.5387 1 -2 -7 -4 686.789 115.125 1 2 -7 5 1625.21 148.287 1 2 -7 6 6021.80 232.697 1 2 7 7 75.7756 193.981 1 -2 -7 -8 61.5515 218.240 1 -2 -7 -9 1309.25 283.328 1 2 -7 10 7210.73 417.969 1 2 -7 11 286.757 668.584 1 2 -8 -11 398.950 442.642 1 2 -8 -10 2189.73 353.397 1 -2 8 9 2005.91 290.115 1 -2 8 8 2020.27 233.618 1 -2 -8 7 5486.16 262.919 1 2 -8 -6 1051.87 179.366 1 2 -8 -5 61.7892 137.919 1 2 -8 -4 4551.25 166.403 1 -2 -8 3 6034.67 165.914 1 2 -8 -2 11514.6 178.946 1 2 -8 -1 3316.98 100.390 1 -2 8 0 175.881 79.3864 1 2 8 1 53.5475 86.9338 1 -2 -8 -2 8636.11 174.142 1 2 8 3 1376.54 119.213 1 -2 -8 -4 222.452 125.993 1 2 -8 5 2810.60 180.667 1 -2 -8 -6 2582.32 201.655 1 -2 -8 -7 1346.47 207.697 1 2 -8 8 170.063 224.315 1 -2 -8 -9 368.088 288.152 1 -2 -8 -10 164.741 330.144 1 -2 -8 -11 2509.24 884.264 1 2 -9 -11 2901.18 577.957 1 -2 -9 10 1398.01 351.631 1 -2 -9 9 6459.27 399.410 1 -2 9 8 379.575 229.661 1 -2 -9 7 93.2247 200.547 1 -2 -9 6 448.050 190.108 1 -2 9 5 5308.91 216.377 1 -2 9 4 173.989 134.820 1 -2 9 3 5475.84 179.843 1 -2 -9 2 1252.95 113.991 1 -2 -9 1 147.066 97.5199 1 2 9 0 1073.98 102.344 1 2 -9 1 6253.10 158.306 1 -2 -9 -2 523.728 110.002 1 2 -9 3 2281.07 140.502 1 2 -9 4 647.267 153.463 1 2 -9 5 227.526 154.569 1 2 -9 6-20.2053 186.628 1 -2 9 -7 3879.91 264.236 1 2 -9 8 66.2690 240.498 1 -2 -9 -9 1431.14 298.631 1 2 -9 10 323.214 329.808 1 2 -10 -10 6849.77 466.577 1 2 -10 -9 54.2061 301.574 1 2 -10 -8 1371.59 242.597 1 2 10 -7 4268.05 277.030 1 2 -10 -6 9389.63 328.909 1 2 10 -5 3787.89 235.765 1 2 -10 -4 9463.97 246.623 1 -2 10 3 102.731 128.909 1 -2 10 2 1777.57 135.482 1 2 -10 -1 1561.22 120.312 1 2 -10 0 1978.68 124.686 1 -2 10 -1 1092.65 114.509 1 2 10 2 1473.12 131.059 1 2 -10 3 124.820 134.726 1 2 -10 4 1865.10 178.699 1 2 10 5 829.440 166.460 1 -2 10 -6 171.891 199.292 1 -2 -10 -7 13.4144 226.666 1 -2 -10 -8 6506.73 333.382 1 -2 -10 -9 1648.03 280.104 1 2 -10 10 1156.51 598.545 1 2 11 -10 164.984 465.749 1 -2 11 9 1455.28 326.493 1 2 11 -8 1974.17 275.601 1 2 -11 -7 2611.99 258.006 1 2 -11 -6 4977.16 282.464 1 -2 -11 5 4780.16 259.259 1 -2 -11 4 281.296 149.927 1 2 -11 -3 601.085 144.721 1 -2 -11 2 6397.27 203.401 1 2 11 -1 3668.41 158.027 1 -2 11 0 7836.81 197.112 1 2 -11 1 79.1458 127.483 1 2 -11 2 863.014 141.131 1 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200.794 145.072 1 2 13 1 1456.37 171.670 1 -2 13 -2 328.321 178.118 1 2 -13 3 2866.40 225.808 1 2 -13 4 1272.82 213.627 1 2 -13 5 151.917 215.213 1 -2 -13 -6 1516.09 243.707 1 2 13 7 4038.14 313.245 1 -2 -13 -8 583.861 300.860 1 2 -13 9 1986.45 896.517 1 2 14 -9 533.360 704.498 1 2 -14 -8 1526.96 313.706 1 -2 -14 7 254.107 272.568 1 2 14 -6 3798.72 304.076 1 2 -14 -5 3138.17 276.177 1 2 -14 -4 6994.97 306.268 1 2 14 -3 1801.73 189.691 1 2 -14 -2 162.621 187.193 1 2 -14 -1 2628.85 188.115 1 2 -14 0 3509.26 198.179 1 -2 -14 -1 1424.45 186.848 1 2 14 2 4275.79 253.081 1 -2 14 -3 1935.10 231.172 1 2 14 4 1560.57 234.732 1 2 -14 5 351.909 232.546 1 -2 -14 -6 1807.73 264.590 1 2 14 7 1367.73 302.872 1 -2 14 -8 5052.31 490.107 1 2 15 -8 711.171 651.707 1 2 15 -7 781.250 306.190 1 -2 15 6 2849.03 300.903 1 2 15 -5 2429.61 269.532 1 2 -15 -4 1417.64 232.788 1 2 15 -3 875.921 217.609 1 -2 -15 2 3347.54 231.961 1 -2 15 1 485.317 192.096 1 2 -15 0 7606.16 279.321 1 -2 -15 -1 3944.35 258.532 1 2 -15 2 351.729 214.940 1 2 15 3 1644.13 242.879 1 -2 15 -4 5980.35 324.305 1 -2 -15 -5 313.466 260.462 1 2 -15 6 396.612 274.907 1 -2 15 -7 911.624 311.160 1 2 -15 8 244.668 1806.38 1 2 16 -7 3510.61 540.262 1 2 -16 -6 99.7885 300.051 1 2 -16 -5 573.186 289.741 1 -2 16 4 113.393 245.782 1 2 -16 -3 3349.09 276.274 1 2 16 -2 115.224 215.765 1 -2 16 1 5185.36 273.779 1 2 -16 0 407.439 213.713 1 -2 -16 -1 605.884 229.016 1 -2 16 -2 22.1297 242.055 1 -2 -16 -3 1932.04 269.783 1 -2 -16 -4 244.188 275.852 1 -2 -16 -5 4832.39 336.568 1 -2 -16 -6 199.199 313.243 1 2 -16 7 769.731 697.637 1 -2 -17 6 1664.22 569.309 1 -2 -17 5 877.431 310.506 1 -2 17 4 2838.29 310.846 1 -2 -17 3 3526.30 306.249 1 2 -17 -2 3667.28 293.365 1 2 -17 -1 205.710 244.432 1 -2 17 0 194.911 247.961 1 2 -17 1 3000.78 268.210 1 2 -17 2 125.850 250.671 1 -2 17 -3 2243.05 286.078 1 -2 17 -4 1623.21 315.140 1 -2 17 -5 309.401 315.407 1 2 -17 6 4484.02 1806.61 1 -2 18 5 365.159 620.985 1 -2 18 4 3969.93 365.763 1 -2 18 3 919.843 305.587 1 -2 -18 2 3248.38 326.966 1 2 -18 -1 119.162 281.278 1 -2 -18 0 2888.26 308.837 1 -2 -18 -1 231.681 271.455 1 -2 -18 -2 9367.75 402.892 1 -2 -18 -3 168.341 303.252 1 -2 -18 -4 151.689 307.073 1 -2 19 4 148.616 785.025 1 2 19 -3 2225.57 640.013 1 2 -19 -2 1382.73 339.101 1 -2 19 1 178.581 334.393 1 -2 -19 0 1014.81 312.408 1 -2 -19 -1 5378.85 363.564 1 -2 -19 -2 117.407 313.137 1 -2 -19 -3 2198.73 519.934 1 -2 20 2 232.768 1410.91 1 2 -20 -1 3442.63 792.417 1 2 -20 0 540.311 701.054 1 -2 -20 -1 482.835 608.738 1 3 0 -11 3616.35 675.795 1 3 0 -9 2082.34 351.890 1 -3 0 7 16119.6 461.752 1 3 0 -5 54467.0 510.797 1 -3 0 3 150.041 71.4330 1 -3 0 1 105080. 517.435 1 3 0 1 14846.1 200.778 1 3 0 3 5820.08 242.160 1 3 0 5 4269.31 273.116 1 3 0 7 385.283 242.082 1 -3 0 -9 272.838 346.616 1 3 0 11 902.963 510.899 1 -3 -1 -11 1935.20 1991.92 -2 3 1 -12 1935.20 1991.92 1 -3 1 10 2897.41 337.555 1 3 1 -9 10338.5 388.843 1 3 -1 -8 353.850 191.873 1 -3 -1 7 1350.51 156.320 1 -3 -1 6 24854.5 302.305 1 -3 -1 5 5557.08 140.418 1 3 -1 -4 9590.45 138.991 1 3 -1 -3 13993.5 140.991 1 3 -1 -2 16319.8 150.343 1 3 1 -1 9652.55 122.507 1 -3 -1 0 31224.7 202.809 1 3 1 1 1923.82 84.3932 1 -3 1 -2 218.400 80.9308 1 -3 -1 -3 18711.9 275.712 1 -3 -1 -4 6640.74 194.740 1 3 1 5 2421.70 164.554 1 3 -1 6 1818.00 171.090 1 -3 1 -7 3533.57 214.806 1 -3 1 -8 781.844 200.542 1 -3 -1 -9 1283.30 263.657 1 3 1 -11 807.549 1752.97 -2 -3 -1 -10 807.549 1752.97 1 -3 -2 -11-112.969 1973.65 -2 3 2 -12-112.969 1973.65 1 3 2 -10 8972.84 420.794 1 3 -2 -9 234.904 241.839 1 3 -2 -8 13304.4 387.763 1 3 2 -7 1493.79 168.140 1 -3 2 6 483.911 121.574 1 3 2 -5 62.2482 88.8697 1 3 -2 -4 30919.4 236.076 1 3 2 -3 48.3641 58.5665 1 3 -2 -2 28185.9 205.965 1 3 -2 -1 864.384 61.9331 1 3 2 0 147.092 57.8610 1 -3 2 -1 1070.76 73.7858 1 3 -2 2 26496.2 234.643 1 -3 -2 -3 423.455 99.8223 1 -3 2 -4 13048.5 242.775 1 3 2 5 1922.09 155.176 1 -3 2 -6 939.754 158.073 1 -3 -2 -7 153.239 177.074 1 3 2 8 4441.09 261.866 1 -3 2 -9 948.849 262.901 1 3 2 -11-106.203 1914.81 -2 -3 -2 -10-106.203 1914.81 1 -3 -3 -11 1129.11 2080.55 -2 3 3 -12 1129.11 2080.55 1 -3 -3 -10-324.551 1792.61 -2 3 3 -11-324.551 1792.61 1 3 -3 -10 508.343 296.611 1 3 -3 -9 9066.80 393.290 1 3 -3 -8 289.877 218.558 1 3 -3 -7 12822.8 308.072 1 -3 -3 -5 13318.9 1317.56 -2 3 3 -6 13318.9 1317.56 1 -3 -3 -4 7327.28 980.682 -2 3 3 -5 7327.28 980.682 1 3 3 -4 9719.37 148.416 1 3 3 -3 51818.3 286.530 1 3 -3 -2 11405.6 154.045 1 3 -3 -1 5419.03 115.691 1 3 -3 0 21109.7 177.962 1 -3 -3 -1 25608.2 221.051 1 3 -3 2 176.249 77.2966 1 3 3 3 11588.6 193.157 1 -3 3 -6 409.693 150.610 1 3 3 7 1267.51 184.342 1 3 3 8 1075.22 219.101 1 -3 -3 -9 1165.87 261.263 1 3 -3 -11 556.193 1298.98 -2 -3 3 -10 556.193 1298.98 1 3 4 10 5337.85 1218.40 -2 -3 -4 11 5337.85 1218.40 1 3 4 8 1034.02 1357.84 -2 -3 -4 9 1034.02 1357.84 1 -3 -4 -7 4078.23 873.055 -2 3 4 -8 4078.23 873.055 1 -3 -4 -6 15029.1 1537.19 -2 3 4 -7 15029.1 1537.19 1 -3 -4 -5 10043.3 788.609 -2 3 4 -6 10043.3 788.609 1 3 -4 4 24848.0 1040.00 -2 -3 4 5 24848.0 1040.00 1 -3 4 4 11075.8 163.570 1 3 4 -3 332.782 55.0117 1 3 -4 -2 7449.87 120.387 1 3 -4 -1 36589.7 222.704 1 3 -4 0 10917.7 140.224 1 3 4 1 22783.4 237.953 1 3 4 2 5629.40 134.380 1 -3 -4 -3 1363.83 99.2143 1 -3 -4 6 9943.08 1166.87 -2 3 4 5 9943.08 1166.87 1 3 4 -10 712.228 1746.15 -2 -3 -4 -9 712.228 1746.15 1 3 4 -11 4996.72 2137.88 -2 -3 -4 -10 4996.72 2137.88 1 3 4 -12 918.550 2156.32 -2 -3 -4 -11 918.550 2156.32 1 3 -5 -12 6557.38 1480.19 1 3 5 10 1982.35 1162.16 -2 -3 -5 11 1982.35 1162.16 1 3 5 9 3650.84 1031.87 -2 -3 -5 10 3650.84 1031.87 1 3 -5 8 2299.80 863.242 -2 -3 5 9 2299.80 863.242 1 3 5 7 4980.63 701.630 -2 -3 -5 8 4980.63 701.630 1 3 -5 6 8123.03 675.467 -2 -3 5 7 8123.03 675.467 1 3 -5 5 19700.5 786.201 -2 -3 5 6 19700.5 786.201 1 3 5 4 7481.40 600.336 -2 -3 -5 5 7481.40 600.336 1 -3 5 -3 9014.21 1122.58 -2 3 -5 -4 9014.21 1122.58 1 3 5 -3 5152.48 105.215 1 3 5 -2 6204.53 107.071 1 3 5 -1 2634.02 90.0039 1 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1834.74 164.206 2 -5 2 -5 23.8704 175.292 2 5 -2 6 426.738 218.063 2 5 -2 7 18.7436 256.460 2 5 -2 8 475.836 284.843 2 -5 -2 -9 115.459 345.845 2 -5 2 -10 3200.13 649.243 2 5 -3 -11 1273.17 419.804 2 5 -3 -10 2194.99 283.745 2 5 -3 -9 2852.12 278.074 2 5 -3 -8 115.143 205.835 2 5 -3 -7 3849.69 224.524 2 5 -3 -6 795.623 166.117 2 5 -3 -5 268.930 142.641 2 5 -3 -4 212.183 124.203 2 -5 -3 3 536.966 102.482 2 5 -3 -2 272.709 89.9185 2 -5 -3 1 624.580 93.0204 2 -5 -3 0 298.456 89.4459 2 -5 3 -1 824.671 94.3227 2 -5 -3 -2 409.488 119.338 2 -5 -3 -3 340.808 138.643 2 5 -3 4 626.263 158.857 2 5 -3 5 5303.38 247.445 2 5 -3 6 2583.98 243.459 2 5 -3 7 250.097 259.922 2 5 -3 8 1123.41 288.485 2 -5 -3 -9 4697.93 423.416 2 -5 3 -10 442.364 536.075 2 5 4 -11 1891.63 801.454 2 5 -4 -10 732.086 322.794 2 5 -4 -9 2794.83 289.248 2 5 -4 -8 2825.54 259.415 2 5 -4 -7 19.5258 191.151 2 5 -4 -6 523.053 166.185 2 5 -4 -5 1616.81 158.856 2 5 -4 -4 1944.37 141.559 2 5 4 -3 462.072 110.967 2 -5 -4 2 698.249 96.0153 2 -5 -4 1 125.589 107.231 2 -5 -4 0 9.07237 98.6705 2 -5 -4 -1 1570.27 101.705 2 -5 -4 -2 2391.09 144.612 2 -5 -4 -3 466.163 154.266 2 5 -4 4 1493.87 193.480 2 5 -4 5 992.119 204.959 2 5 -4 6 3302.55 285.352 2 5 -4 7 4120.19 298.134 2 5 -4 8 392.402 283.743 2 -5 -4 -9 479.512 337.440 2 -5 -4 -10 1194.08 654.004 2 5 5 -11 61.8072 717.902 2 5 -5 -10 2394.68 337.138 2 5 -5 -9 336.505 271.733 2 5 -5 -8 710.931 233.166 2 5 -5 -7 123.892 199.885 2 5 -5 -6 569.937 174.233 2 5 -5 -5 889.315 153.782 2 5 -5 -4 4955.68 189.190 2 5 -5 -3 104.264 116.945 2 5 -5 -2 433.959 110.784 2 -5 -5 1 128.770 113.316 2 5 5 0 3010.05 131.281 2 -5 -5 -1 614.086 107.966 2 -5 -5 -2 1942.20 136.869 2 -5 -5 -3 1147.66 169.054 2 5 -5 4 86.7602 191.705 2 5 -5 5 62.7243 208.967 2 5 -5 6 1006.27 252.753 2 5 -5 7 597.823 273.991 2 -5 -5 -8 2290.57 355.099 2 -5 -5 -9 461.405 347.386 2 -5 -5 -10 392.518 886.770 2 -5 6 11 1446.11 815.903 2 5 -6 -10-61.4861 325.871 2 5 -6 -9 451.579 252.819 2 5 -6 -8 4189.72 291.985 2 5 -6 -7 291.779 204.241 2 5 -6 -6 396.764 193.056 2 5 -6 -4 366.464 142.849 2 5 6 -3 643.268 125.082 2 5 -6 -2 90.6490 114.818 2 5 6 -1 526.788 119.116 2 5 6 0 493.062 108.392 2 -5 -6 -1 1449.84 127.223 2 -5 -6 -2 63.6087 126.741 2 5 -6 3 645.824 159.985 2 5 -6 5-26.6538 221.577 2 5 -6 6 1648.37 263.324 2 5 -6 7 952.972 295.423 2 -5 -6 -8 2746.35 386.108 2 -5 -6 -9 1178.18 388.161 2 -5 7 11 2083.52 1114.42 2 5 7 -10 222.727 345.207 2 5 -7 -9 3744.08 312.363 2 5 -7 -8 1221.03 244.712 2 5 7 -6 1301.04 215.124 2 5 7 -3 943.534 133.642 2 -5 -7 2 78.0118 137.655 2 5 7 -1 289.653 127.605 2 -5 -7 0 1060.88 124.849 2 -5 -7 -1 1681.79 135.615 2 -5 -7 -2 173.748 138.865 2 5 -7 5 7291.36 352.062 2 5 -7 7 24.4629 323.434 2 -5 -7 -8 881.322 417.822 2 -5 -7 -9 5012.42 493.827 2 5 8 -10 674.120 423.886 2 5 -8 -7 1251.55 255.217 2 5 8 -5 1642.59 201.536 2 5 8 -4 850.973 158.346 2 -5 -8 3 3831.36 185.797 2 5 8 -2 1529.69 163.542 2 -5 -8 1 722.655 143.527 2 -5 -8 0 1387.07 137.233 2 -5 -8 -1 4558.01 178.016 2 5 -8 2 43.8912 149.075 2 5 -8 3 232.831 173.772 2 5 -8 4 1520.43 218.746 2 5 -8 6 2448.39 306.004 2 5 8 9 179.936 658.192 2 -5 9 10 4052.57 741.914 2 -5 -9 1 1089.53 165.469 2 -5 -9 0 1874.09 159.443 2 -5 9 -9 972.874 1687.67 2 5 10 -2 439.931 185.428 2 5 10 -1 164.931 180.677 2 -5 -10 0 262.254 167.247 2 -5 -10 -1 954.468 173.160 2 5 -12 -9 905.114 879.310 2 5 -13 -8 432.959 470.328 2 -5 -14 8 439.982 1250.00 2 -5 -15 7 2371.38 651.561 2 5 -16 -6 1184.24 1682.07 2 5 16 5 803.157 1404.68 2 6 0 -10 6243.51 510.260 2 6 0 -8 4285.69 377.826 2 6 0 -6 31897.3 709.340 2 6 0 -4 2099.63 240.867 2 6 0 -2 17209.9 368.407 2 6 0 0 4035.28 255.044 2 -6 0 -2 5.61686 205.155 2 -6 0 -4-56.9200 250.095 2 6 0 6 615.526 362.611 2 6 0 8 558.555 434.897 2 6 -1 -11 3648.76 585.663 2 6 -1 -10 3884.64 326.339 2 6 -1 -9 69.7077 249.863 2 6 -1 -8 2184.60 225.306 2 6 -1 -7 10873.0 331.417 2 6 -1 -6 116.212 180.499 2 6 -1 -5 7019.53 259.374 2 6 1 -4 3543.77 194.441 2 6 -1 -3 2346.38 173.832 2 6 -1 -2 6345.77 218.301 2 6 1 -1 9315.83 231.989 2 -6 -1 0 43.8583 125.516 2 -6 -1 -1 679.335 126.844 2 -6 -1 -2 5394.68 211.728 2 -6 -1 -3 481.384 168.849 2 -6 1 -4 790.056 185.374 2 -6 1 -5 309.943 214.271 2 6 -1 6 1032.90 256.574 2 6 -1 7 1099.28 280.594 2 6 -1 8 260.618 323.363 2 -6 -1 -9 286.007 395.461 2 6 -2 -11 2105.84 659.972 2 6 -2 -10 47.8403 289.697 2 6 -2 -9 10011.2 384.099 2 6 -2 -8 243.593 217.194 2 6 -2 -7 1953.27 210.143 2 6 -2 -6 18.6385 179.145 2 6 -2 -5 5413.34 234.925 2 6 -2 -4 108.728 156.233 2 6 -2 -3 15711.6 305.312 2 6 2 -2 102.183 142.569 2 6 2 -1 2782.84 163.115 2 -6 -2 0 526.140 128.880 2 -6 -2 -1 3573.81 168.333 2 -6 -2 -2 8.93133 156.653 2 -6 -2 -3 4812.23 218.122 2 -6 -2 -4 1023.91 181.300 2 6 -2 5 54.5408 219.280 2 6 -2 6 110.097 272.455 2 -6 -2 -7 500.809 299.752 2 6 -2 8 316.120 337.420 2 -6 -2 -9 370.608 391.533 2 6 -3 -11 1187.94 811.799 2 6 -3 -10 5791.47 367.900 2 6 -3 -9 281.124 255.496 2 6 -3 -8 11262.7 359.498 2 6 -3 -7 5249.65 271.417 2 6 -3 -6 595.286 183.087 2 6 -3 -5 5778.14 234.330 2 6 -3 -4 17949.6 348.431 2 6 3 -3 810.543 170.109 2 6 3 -2 3876.85 188.453 2 -6 -3 1 2544.92 147.706 2 -6 -3 0 3893.85 187.834 2 -6 -3 -1 122.707 148.743 2 6 -3 2 2814.84 198.598 2 -6 -3 -3 274.799 168.232 2 -6 -3 -4 290.282 186.878 2 -6 -3 -5 90.0914 204.003 2 -6 -3 -6 207.827 250.811 2 6 -3 7 515.276 287.481 2 6 -3 8 708.209 317.010 2 -6 -3 -9 104.988 371.442 2 -6 4 11 234.421 961.397 2 6 -4 -10 2063.03 301.029 2 6 -4 -9 1485.52 268.492 2 6 -4 -8 3338.91 285.705 2 6 -4 -7 767.979 213.323 2 6 -4 -6 15187.5 366.251 2 6 -4 -5 5230.67 232.616 2 6 -4 -4 2059.39 176.908 2 6 4 -3 2192.28 189.175 2 6 4 -2 6030.72 200.599 2 -6 -4 1 3386.11 160.363 2 -6 -4 0 9873.56 258.642 2 -6 -4 -1 995.316 170.936 2 -6 -4 -2 379.480 157.216 2 -6 -4 -3 323.294 182.774 2 -6 -4 -4 1105.28 199.469 2 6 -4 5 50.0347 210.236 2 6 -4 6 1326.56 258.880 2 6 -4 7 166.042 288.451 2 6 -4 8 163.459 324.515 2 -6 -4 -9 751.136 472.667 2 6 -5 -10 989.653 312.398 2 6 -5 -9 408.243 271.358 2 6 -5 -8 481.312 247.222 2 6 -5 -7 8176.14 317.739 2 6 -5 -6 118.210 195.080 2 6 -5 -5 5897.31 240.737 2 6 -5 -4 967.603 161.695 2 6 -5 -3 194.105 159.517 2 -6 -5 2 2349.27 160.449 2 -6 -5 1 9576.04 235.701 2 -6 -5 0 1094.09 136.197 2 -6 -5 -1 4451.64 226.833 2 -6 -5 -2 961.783 165.884 2 -6 -5 -3 1453.27 195.468 2 6 -5 4 730.041 214.032 2 6 -5 5 3324.41 263.299 2 6 -5 6-42.6462 259.527 2 6 -5 7 75.0016 287.925 2 6 -5 8 82.4413 325.524 2 6 5 9 332.475 590.769 2 6 -6 -10 249.465 378.014 2 6 -6 -9 9450.30 411.758 2 6 -6 -8 1354.76 264.090 2 6 -6 -7 3336.80 258.429 2 6 -6 -6 1821.09 208.153 2 6 -6 -5 5576.64 242.402 2 6 -6 -4 90.7339 176.245 2 6 6 -3 11501.7 292.962 2 -6 -6 2 2998.30 176.278 2 -6 -6 1 99.9483 139.341 2 -6 -6 0 2077.32 165.194 2 -6 -6 -1 1680.87 188.473 2 -6 -6 -2 420.332 186.400 2 6 -6 3 761.520 215.546 2 6 -6 4 2143.55 241.654 2 6 -6 5 599.638 261.914 2 6 -6 6 97.5677 287.793 2 6 -6 7 128.073 285.982 2 -6 -6 -8 228.078 326.900 2 6 6 9 1225.77 1246.04 2 6 -7 -10 4148.51 514.766 2 6 -7 -9 114.490 289.621 2 6 -7 -8 9655.00 391.658 2 6 -7 -7 8.64590 231.908 2 6 -7 -6 447.452 222.041 2 6 7 -5 374.133 185.629 2 6 7 -4 21801.1 407.670 2 6 7 -3 2340.61 188.701 2 6 -7 -2 2653.17 180.637 2 -6 -7 1 31.8341 145.652 2 -6 -7 0 3472.97 182.168 2 -6 -7 -1 3133.19 193.921 2 -6 -7 -2 2928.10 234.519 2 6 -7 3 705.364 224.619 2 6 -7 4 539.988 249.362 2 6 -7 5 312.173 270.389 2 -6 -7 -6 64.3165 320.384 2 6 -7 7-73.7085 353.862 2 -6 -7 -8 1310.50 367.332 2 6 -8 -9 2795.69 331.179 2 6 -8 -8 1526.24 276.366 2 6 -8 -7 373.276 241.897 2 6 8 -6 3052.94 267.093 2 6 8 -5 3046.25 234.450 2 6 8 -4 2134.70 200.330 2 6 8 -3 3138.55 205.266 2 -6 -8 2 224.846 170.017 2 -6 8 1 290.529 155.550 2 -6 -8 0 8907.83 250.307 2 -6 -8 -1 3572.02 214.789 2 -6 -8 -2 1339.40 215.935 2 6 -8 3 418.267 234.073 2 6 -8 4 2479.54 295.137 2 6 -8 5 117.416 278.519 2 6 -8 6 1464.74 317.669 2 6 -8 7 1020.85 385.362 2 6 8 8 389.691 720.143 2 6 -9 -9 191.246 318.385 2 6 -9 -8 665.949 289.623 2 6 -9 -7 6396.72 342.517 2 6 9 -6 274.476 242.865 2 6 9 -5 5004.30 286.069 2 6 9 -4 1.23350 193.959 2 6 9 -3 564.284 187.972 2 6 9 -2 432.527 175.823 2 6 9 -1 7544.52 258.827 2 -6 -9 0 1031.03 170.982 2 -6 -9 -1 2563.93 216.888 2 -6 -9 -2 1248.36 228.820 2 -6 -9 -3 384.018 309.330 2 -6 -9 -4 173.560 315.680 2 -6 -9 -5 2701.75 348.202 2 -6 -9 -6 1160.15 360.046 2 -6 -9 -7 245.491 444.989 2 6 9 8 214.338 840.570 2 6 -10 -9 1719.10 441.724 2 6 -10 -8 1079.88 296.112 2 6 -10 -7 1065.31 295.462 2 6 10 -6 7366.77 373.694 2 6 10 -5 1117.42 236.648 2 6 10 -4 163.410 212.773 2 6 10 -3 4107.07 241.064 2 6 10 -2 8574.18 290.169 2 6 10 -1 582.215 193.906 2 -6 -10 0 1264.09 191.528 2 -6 -10 -1 345.722 209.755 2 -6 -10 -2 1446.66 251.275 2 -6 -10 -3 1763.95 333.781 2 -6 -10 -4 709.282 340.085 2 -6 -10 -5 549.707 365.072 2 -6 -10 -6 616.096 383.882 2 -6 -10 -7 305.811 432.363 2 -6 -11 9-729.706 892.620 2 6 -11 -8 2336.39 344.026 2 6 11 -7 1001.62 301.878 2 6 11 -6 237.884 274.166 2 6 11 -5 124.613 243.765 2 6 11 -4 4377.49 286.617 2 6 11 -3 4415.77 270.045 2 6 11 -2 4600.40 255.526 2 6 11 -1 828.159 214.239 2 -6 -11 0 107.736 210.018 2 -6 -11 -1 2390.19 234.828 2 -6 -11 -2 5537.92 347.044 2 -6 -11 -3 768.387 335.996 2 -6 -11 -4 1363.80 367.538 2 -6 -11 -5-48.3508 368.742 2 -6 -11 -6 1072.97 404.950 2 6 11 7-120.239 1025.64 2 6 -12 -8 502.607 572.821 2 6 12 -7-72.5950 353.287 2 6 12 -6 1396.91 303.894 2 6 12 -5 1513.55 269.869 2 6 12 -4 949.329 257.414 2 6 12 -3 2876.02 264.140 2 -6 12 2 250.537 232.175 2 6 12 -1 19.3352 234.795 2 6 12 0 1579.94 242.626 2 -6 -12 -1 4117.01 296.445 2 -6 -12 -2 1227.76 291.678 2 -6 -12 -3 3852.11 353.011 2 -6 -12 -4 256.999 382.151 2 -6 -12 -5 182.099 425.364 2 -6 12 -6 612.118 432.539 2 6 13 -7 4134.61 611.328 2 6 13 -6 496.749 311.562 2 6 13 -5 3183.72 309.216 2 6 13 -4 1167.83 281.125 2 6 13 -3 864.742 259.164 2 6 13 -2 31.5904 257.810 2 6 13 -1 4004.55 293.071 2 6 13 0 1790.20 273.052 2 -6 -13 -1 816.208 270.388 2 -6 -13 -2 1050.40 319.361 2 -6 -13 -3 85.9413 321.165 2 -6 -13 -4 480.239 401.097 2 -6 -13 -5 1163.56 443.295 2 6 13 6 594.888 1247.23 2 6 14 -6 4011.64 516.205 2 6 14 -5 237.718 296.365 2 6 14 -4 24.5049 308.169 2 6 14 -3 85.3376 300.037 2 6 14 -2 5143.33 361.753 2 6 14 -1 2866.88 302.917 2 6 14 0 1842.58 287.040 2 -6 14 -1-3.21542 297.401 2 -6 -14 -2 211.733 315.782 2 -6 -14 -3 2408.03 367.484 2 -6 -14 -4 2568.96 460.581 2 6 14 5 302.056 1306.03 2 -6 15 6 421.894 935.908 2 6 15 -5-36.6995 481.928 2 6 15 -4 889.961 333.045 2 6 15 -3 566.540 340.058 2 6 15 -2 2522.33 350.183 2 6 15 -1 1514.77 332.623 2 6 15 0-20.8110 320.722 2 6 15 1 190.851 335.657 2 -6 -15 -2 3483.46 366.438 2 -6 -15 -3 1211.27 390.198 2 6 15 4 1246.22 1347.77 2 -6 16 5 1973.01 1237.78 2 6 16 -4 583.706 844.210 2 6 16 -3 2682.81 388.551 2 6 16 -2 133.114 361.791 2 6 16 -1-2.35511 348.433 2 6 16 0 73.4694 343.988 2 6 16 1 2602.56 385.422 2 6 16 2 698.469 516.134 2 -6 -16 -3 1642.30 686.797 2 6 17 -2-230.323 1091.03 2 6 17 -1 708.096 758.763 2 6 -17 0 1745.07 902.052 2 6 17 1 1023.62 1054.25 2 6 17 2 1005.91 1476.18 2 -7 6 10 389.809 1235.77 2 7 -9 7 252.391 1182.80 2 7 11 6 2071.82 1342.37 2 9 -1 -8 2475.46 637.947 2 9 -1 -1 52.2931 321.563 2 9 -2 -8 2616.06 650.117 2 9 3 -8 855.026 786.583 2 9 4 -8 89.3350 759.025 2 9 6 -1 1418.73 331.666 2 9 7 -7-13.0168 1008.13 2 9 -7 -2-5.65340 365.821 2 -9 -7 0 797.914 344.586 2 9 7 5 293.993 700.130 2 9 -8 -1 2132.27 396.042 2 9 -9 -2 1950.71 408.874 2 9 -9 -1 468.463 424.034 2 -9 9 0 1783.26 428.396 2 9 10 -5 142.723 945.936 2 9 -10 -3 2533.16 405.461 2 9 -10 -2 725.268 440.560 2 9 -10 -1 1262.72 448.307 2 -9 -10 0 84.1301 416.362 2 -9 10 -1 169.840 502.558 2 9 -10 3-178.021 773.010 2 9 11 -4 1989.23 781.042 2 9 -11 -3 2933.72 578.786 2 9 -11 -2 947.680 525.548 2 9 -11 -1-25.7376 479.143 2 -9 -11 0 334.512 552.878 2 -9 -11 -1 2093.04 872.965 2 -9 -11 -2-349.022 831.881 2 9 -12 -3 517.516 1743.15 2 -9 -12 2 548.949 1463.91 2 -9 12 1-42.9204 1282.48 2 -9 -12 0 1393.71 717.315 2 9 -12 1 782.166 981.199 2 10 0 -6 416.822 894.817 2 10 0 -4 10298.9 768.122 2 10 0 -2 10104.5 752.355 2 10 0 0 960.981 634.215 2 10 0 2 7071.56 723.208 2 10 0 4 778.302 989.605 2 10 -1 -6 2404.31 652.116 2 10 -1 3 2476.84 428.578 2 10 -1 4 579.442 809.925 2 10 2 -6 228.478 1200.06 2 -10 -2 -3 122.704 411.493 2 10 -2 4 254.148 812.896 2 10 3 -6 4877.62 1322.08 2 10 -3 -4 3397.90 429.737 2 10 -3 1 1063.20 429.369 2 10 -3 3 736.680 447.973 2 10 3 4 1562.27 775.266 2 10 -4 -6 581.217 1754.27 2 10 -4 -2 6604.62 478.944 2 10 4 -1 2428.24 413.160 2 10 -4 3 1071.45 478.111 2 10 4 4 2959.15 1468.93 2 10 -5 -6 717.521 1691.13 2 10 5 3 5091.70 722.439 2 10 6 -5 5651.76 904.470 2 10 -6 -3 138.264 393.491 2 10 -6 -2 962.455 417.902 2 10 -6 -1 5854.29 481.208 2 10 -6 0 282.220 453.039 2 -10 -6 -2 2232.68 555.441 2 10 6 3-36.6531 760.261 2 10 -7 -2 3263.53 452.894 2 10 -7 -1 169.461 441.695 2 -10 -8 3-9.91378 954.785 2 -10 8 2 2256.13 591.291 2 10 -8 -1 2335.62 541.562 2 10 8 0 255.242 510.680 2 10 8 2 2193.99 1313.07 2 -10 9 3 6255.56 1683.99 2 -10 -9 2 519.116 1492.84 2 -10 9 1 661.626 721.876 2 10 -9 0 89.6714 1654.71 2 -11 0 1 1465.48 1295.86 2 11 -1 -3 1410.47 857.392 2 -11 1 1 387.588 928.631 2 -11 1 0 1823.86 985.787 2 11 2 -4 1177.51 1565.22 2 -11 2 1-242.882 965.675 2 -11 3 1 1955.86 1315.67 2 -11 4 1 1228.13 1305.30 2 0 0 0 0.00000 0.00000 0 TITL avignon_pgj_twin1_hklf4 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 8.077582 14.722994 8.968229 90.0000 96.6173 90.0000 ZERR 5.00 0.000213 0.000352 0.000203 0.0000 0.0023 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N Br Au UNIT 30.00 35.00 5.00 15.00 5.00 REM CrysAlisPro recorded range (K): Min=99.9; max=101.5; aver:100.7 TEMP -172 TREF HKLF 5 BASF 0.46981 END ; _shelx_hkl_checksum 6267 _shelx_res_file ; TITL avignon_pgj_5 in P2(1)/n shelx.res created by SHELXL-2019/3 at 11:23:33 on 12-Jun-2024 CELL 0.71073 8.077582 14.722994 8.968229 90.000 96.6173 90.000 ZERR 4.00 0.0004 0.0007 0.0004 0.000 0.005 0.000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N Br Au UNIT 24 28 4 12 4 FMAP 2 PLAN 10 L.S. 6 SIZE 0.07 0.07 0.07 TEMP -173 SHEL 999 0.75 ACTA 56 CONF 2.45 BOND $H OMIT -1 8 9 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 Br1_$1 HTAB C14 Br1_$2 HTAB C15 Br1_$2 HTAB C17 Br1_$3 HTAB C17 Br1_$1 HTAB C14 Br2_$4 HTAB C16 Br2_$5 HTAB C17 Br2 HTAB C14 Br3_$6 RTAB DIST Br1 Br3_$8 RTAB ANGL Au1 Br1 Br3_$8 RTAB DIST Br2 Br2_$5 RTAB ANGL Au1 Br2 Br2_$5 RTAB DIST Br2 Br3_$9 RTAB ANGL Au1 Br2 Br3_$9 RTAB DIST Br2 Au1_$5 RTAB ANGL Au1 Br2 Au1_$5 RTAB DIST Br3 Br1_$3 RTAB ANGL Au1 Br3 Br1_$3 RTAB DIST Br3 Br2_$7 RTAB ANGL Au1 Br3 Br2_$7 RTAB DIST Br3 Br3_$10 RTAB ANGL Au1 Br3 Br3_$10 RTAB DIST Au1 Au1_$5 RTAB DIST Au1 Br2_$5 WGHT 0.010200 BASF 0.46411 FVAR 0.82021 AU1 5 0.323497 0.610532 0.912415 11.00000 0.01248 0.01227 = 0.01070 -0.00070 0.00261 -0.00019 BR1 4 0.396364 0.691122 1.143224 11.00000 0.02457 0.01874 = 0.01360 -0.00335 0.00210 -0.00066 BR2 4 0.614850 0.594559 0.877110 11.00000 0.01366 0.02494 = 0.01754 -0.00136 0.00339 -0.00143 BR3 4 0.031341 0.629576 0.935192 11.00000 0.01390 0.02501 = 0.01975 -0.00074 0.00389 0.00327 N11 3 0.261616 0.539445 0.717429 11.00000 0.01552 0.01228 = 0.00963 0.00039 0.00432 0.00020 C12 1 0.265911 0.577413 0.579789 11.00000 0.00911 0.01536 = 0.01395 0.00149 0.00523 0.00601 C13 1 0.231430 0.523956 0.454398 11.00000 0.02216 0.02734 = 0.01021 0.00760 0.00268 -0.00033 AFIX 43 H13 2 0.235011 0.549813 0.357770 11.00000 -1.20000 AFIX 0 C14 1 0.191935 0.433869 0.466621 11.00000 0.02524 0.01947 = 0.01461 -0.00698 -0.00281 -0.00178 AFIX 43 H14 2 0.169881 0.397384 0.379219 11.00000 -1.20000 AFIX 0 C15 1 0.184588 0.397118 0.605191 11.00000 0.02167 0.01260 = 0.02312 -0.00292 -0.00033 -0.00394 AFIX 43 H15 2 0.155268 0.335136 0.615523 11.00000 -1.20000 AFIX 0 C16 1 0.220313 0.451214 0.729934 11.00000 0.01735 0.01663 = 0.02518 0.00481 0.00295 -0.00093 AFIX 43 H16 2 0.215791 0.425899 0.826817 11.00000 -1.20000 AFIX 0 C17 1 0.307426 0.676125 0.570070 11.00000 0.02696 0.01824 = 0.00976 0.00552 0.00503 -0.00356 AFIX 137 H17A 2 0.226556 0.712064 0.618463 11.00000 -1.50000 H17B 2 0.303266 0.693940 0.464416 11.00000 -1.50000 H17C 2 0.419646 0.687021 0.620966 11.00000 -1.50000 AFIX 0 HKLF 5 REM avignon_pgj_5 in P2(1)/n REM wR2 = 0.0401, GooF = S = 0.797, Restrained GooF = 0.797 for all data REM R1 = 0.0277 for 2716 Fo > 4sig(Fo) and 0.0447 for all 3597 data REM 102 parameters refined using 0 restraints END WGHT 0.0102 0.0000 REM Highest difference peak 1.259, deepest hole -1.400, 1-sigma level 0.272 Q1 1 -0.1690 0.5922 0.8608 11.00000 0.05 1.26 Q2 1 0.5837 0.6080 0.9595 11.00000 0.05 1.23 Q3 1 0.3072 0.6762 0.9127 11.00000 0.05 1.19 Q4 1 0.3810 0.6664 0.9046 11.00000 0.05 1.17 Q5 1 0.3831 0.5548 0.9692 11.00000 0.05 1.01 Q6 1 0.3654 0.5937 1.0244 11.00000 0.05 0.99 Q7 1 0.1728 0.6006 0.9266 11.00000 0.05 0.98 Q8 1 0.0501 0.6112 0.8604 11.00000 0.05 0.98 Q9 1 -0.0310 0.6763 0.9284 11.00000 0.05 0.97 Q10 1 0.0968 0.6775 0.9002 11.00000 0.05 0.93 ; _shelx_res_checksum 92632 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 0.32350(4) 0.61053(2) 0.91242(3) 0.01172(7) Uani d 1 . . Br Br1 0.39636(9) 0.69112(5) 1.14322(8) 0.01898(18) Uani d 1 . . Br Br2 0.61485(9) 0.59456(5) 0.87711(8) 0.01859(19) Uani d 1 . . Br Br3 0.03134(9) 0.62958(5) 0.93519(8) 0.01940(19) Uani d 1 . . N N11 0.2616(7) 0.5394(3) 0.7174(6) 0.0123(14) Uani d 1 . . C C12 0.2659(8) 0.5774(5) 0.5798(7) 0.0125(16) Uani d 1 . . C C13 0.2314(9) 0.5240(5) 0.4544(8) 0.0198(19) Uani d 1 . . H H13 0.235011 0.549813 0.357770 0.024 Uiso calc 1 . . C C14 0.1919(9) 0.4339(5) 0.4666(8) 0.0202(19) Uani d 1 . . H H14 0.169881 0.397384 0.379219 0.024 Uiso calc 1 . . C C15 0.1846(9) 0.3971(5) 0.6052(8) 0.0194(16) Uani d 1 . . H H15 0.155268 0.335136 0.615523 0.023 Uiso calc 1 . . C C16 0.2203(9) 0.4512(5) 0.7299(8) 0.0197(18) Uani d 1 . . H H16 0.215791 0.425899 0.826817 0.024 Uiso calc 1 . . C C17 0.3074(8) 0.6761(4) 0.5701(7) 0.0181(18) Uani d 1 . . H H17A 0.226556 0.712064 0.618463 0.027 Uiso calc 1 . . H H17B 0.303266 0.693940 0.464416 0.027 Uiso calc 1 . . H H17C 0.419646 0.687021 0.620966 0.027 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 0.01248(15) 0.01227(12) 0.01070(13) -0.00019(14) 0.00261(11) -0.00070(14) Br1 0.0246(5) 0.0187(4) 0.0136(4) -0.0007(4) 0.0021(3) -0.0033(3) Br2 0.0137(4) 0.0249(5) 0.0175(4) -0.0014(4) 0.0034(3) -0.0014(4) Br3 0.0139(4) 0.0250(4) 0.0197(4) 0.0033(3) 0.0039(3) -0.0007(4) N11 0.016(4) 0.012(3) 0.010(3) 0.000(3) 0.004(3) 0.000(3) C12 0.009(4) 0.015(4) 0.014(4) 0.006(3) 0.005(3) 0.001(3) C13 0.022(5) 0.027(5) 0.010(4) 0.000(4) 0.003(4) 0.008(3) C14 0.025(5) 0.019(4) 0.015(4) -0.002(4) -0.003(4) -0.007(3) C15 0.022(4) 0.013(4) 0.023(4) -0.004(4) 0.000(3) -0.003(4) C16 0.017(5) 0.017(4) 0.025(4) -0.001(4) 0.003(4) 0.005(4) C17 0.027(5) 0.018(4) 0.010(4) -0.004(4) 0.005(3) 0.006(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' Br Br -0.2901 2.4595 '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 Br1 . . 178.93(15) y N11 Au1 Br3 . . 89.24(16) y Br1 Au1 Br3 . . 90.84(3) y N11 Au1 Br2 . . 89.08(16) y Br1 Au1 Br2 . . 90.88(3) y Br3 Au1 Br2 . . 177.16(3) y C16 N11 C12 . . 120.3(6) y C16 N11 Au1 . . 117.3(5) ? C12 N11 Au1 . . 122.4(4) ? N11 C12 C13 . . 118.9(6) ? N11 C12 C17 . . 118.8(6) ? C13 C12 C17 . . 122.3(6) ? C14 C13 C12 . . 121.0(7) ? C14 C13 H13 . . 119.5 ? C12 C13 H13 . . 119.5 ? C15 C14 C13 . . 119.5(7) ? C15 C14 H14 . . 120.3 ? C13 C14 H14 . . 120.3 ? C14 C15 C16 . . 119.0(7) ? C14 C15 H15 . . 120.5 ? C16 C15 H15 . . 120.5 ? N11 C16 C15 . . 121.4(7) ? N11 C16 H16 . . 119.3 ? C15 C16 H16 . . 119.3 ? 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 . 2.050(5) y Au1 Br1 . 2.3996(7) y Au1 Br3 . 2.4085(8) y Au1 Br2 . 2.4220(8) y N11 C16 . 1.349(7) y N11 C12 . 1.359(8) y C12 C13 . 1.375(8) ? C12 C17 . 1.496(9) ? C13 C14 . 1.372(9) ? C13 H13 . 0.9500 ? C14 C15 . 1.363(9) ? C14 H14 . 0.9500 ? C15 C16 . 1.377(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 Br1 1_554 0.95 3.21 4.059(7) 149.7 ? C14 H14 Br1 2_546 0.95 3.09 3.754(7) 128.7 yes C15 H15 Br1 2_546 0.95 3.14 3.775(7) 126.2 ? C17 H17A Br1 4_575 0.98 3.05 3.972(7) 156.4 yes C17 H17B Br1 1_554 0.98 3.06 3.982(6) 157.2 yes C14 H14 Br2 3_666 0.95 3.04 3.636(7) 122.2 yes C16 H16 Br2 3_667 0.95 2.86 3.683(7) 145.7 yes C17 H17C Br2 . 0.98 2.96 3.690(7) 131.8 yes C14 H14 Br3 3_566 0.95 3.11 3.951(7) 148.0 ? 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 Br3 Au1 N11 C16 . . . . -80.7(5) y Br2 Au1 N11 C16 . . . . 101.6(5) y Br3 Au1 N11 C12 . . . . 101.2(5) y Br2 Au1 N11 C12 . . . . -76.5(5) y C16 N11 C12 C13 . . . . -1.5(10) ? Au1 N11 C12 C13 . . . . 176.5(5) ? C16 N11 C12 C17 . . . . 178.2(6) ? Au1 N11 C12 C17 . . . . -3.7(8) ? N11 C12 C13 C14 . . . . 0.5(10) ? C17 C12 C13 C14 . . . . -179.3(7) ? C12 C13 C14 C15 . . . . 0.9(11) ? C13 C14 C15 C16 . . . . -1.2(11) ? C12 N11 C16 C15 . . . . 1.2(10) ? Au1 N11 C16 C15 . . . . -176.9(5) ? C14 C15 C16 N11 . . . . 0.2(11) ?