#------------------------------------------------------------------------------ #$Date: 2024-08-01 05:19:28 +0300 (Thu, 01 Aug 2024) $ #$Revision: 293619 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023222.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_2023222 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 (C7 H9 N)], [Au Br3 (C6 H7 N)]' _chemical_formula_moiety 'C7 H9 Au Br3 N, C6 H7 Au Br3 N' _chemical_formula_sum 'C13 H16 Au2 Br6 N2' _chemical_formula_weight 1073.67 _chemical_name_systematic Tribromido(2-methylpyridine-\kN)gold(III)--tribromido(3,5-dimethylpyridine-\kN)gold(III) _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 83.990(6) _cell_angle_beta 80.777(6) _cell_angle_gamma 69.147(8) _cell_formula_units_Z 2 _cell_length_a 9.1741(9) _cell_length_b 11.1922(9) _cell_length_c 11.4596(7) _cell_measurement_reflns_used 9704 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.2040 _cell_measurement_theta_min 2.3840 _cell_volume 1083.91(16) _computing_cell_refinement ; CrysAlisPro; Version 1.171.41.93a (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro, Version 1.171.37.35 (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 0.979 _diffrn_measured_fraction_theta_max 0.978 _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 0.0980 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 7479 _diffrn_reflns_theta_full 28.000 _diffrn_reflns_theta_max 28.279 _diffrn_reflns_theta_min 2.397 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 24.577 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.05151 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2020) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 3.290 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 952 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.02 _refine_diff_density_max 2.155 _refine_diff_density_min -1.910 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.820 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 212 _refine_ls_number_reflns 7479 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.820 _refine_ls_R_factor_all 0.0640 _refine_ls_R_factor_gt 0.0354 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0197P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0524 _refine_ls_wR_factor_ref 0.0552 _reflns_number_gt 5015 _reflns_number_total 7479 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5729.cif _cod_data_source_block 8 _cod_original_cell_volume 1083.92(16) _cod_database_code 2023222 _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 0.142 _shelx_estimated_absorpt_t_max 0.639 _shelx_hkl_file ; -1 1 0 154415. 381.226 -2 0 0 -2 154415. 381.226 1 0 0 3 1431.18 119.384 1 2 -2 0 12164.0 291.253 -2 0 0 4 12164.0 291.253 1 0 0 -5 40674.2 350.988 1 3 -3 0 1435.41 299.402 -2 0 0 6 1435.41 299.402 1 0 0 -7 51200.1 418.646 1 4 -4 0 5942.59 469.868 -2 0 0 8 5942.59 469.868 1 4 -5 0 6393.60 516.954 -2 0 0 9 6393.60 516.954 1 5 -5 0 2081.76 930.222 -2 0 0 10 2081.76 930.222 1 -5 6 0 1542.81 503.833 -2 0 0 -11 1542.81 503.833 1 0 0 -12 1090.35 443.832 1 6 -7 0 6219.30 879.734 -2 0 0 13 6219.30 879.734 1 0 0 -14 1079.51 595.945 1 7 -8 0 753.652 1867.49 -2 0 0 15 753.652 1867.49 1 0 0 16 553.258 2437.28 1 0 -1 15 5796.83 1224.38 1 7 -7 1 4814.29 2078.12 -2 0 -1 14 4814.29 2078.12 1 0 -1 13 889.683 545.720 1 -6 6 -1 10746.0 1108.91 -2 0 1 -12 10746.0 1108.91 1 0 1 -11 975.568 384.458 1 5 -5 1 8612.14 483.090 -2 0 -1 10 8612.14 483.090 1 0 -1 9 8342.82 303.828 1 4 -4 1 42162.1 624.937 -2 0 -1 8 42162.1 624.937 1 4 -3 1 17037.2 1827.17 -2 0 -1 7 17037.2 1827.17 1 0 -1 6 9922.89 246.115 1 3 -2 1 6306.99 837.697 -2 0 -1 5 6306.99 837.697 1 0 -1 4 4193.21 127.457 1 -2 1 -1 9377.19 253.206 -2 0 1 -3 9377.19 253.206 1 0 1 -2 25003.1 140.421 1 1 0 1 6233.01 219.641 -2 0 -1 1 6233.01 219.641 1 0 1 1 59996.7 263.094 -2 0 -1 -1 59996.7 263.094 1 0 1 2 1226.30 73.9679 1 -1 2 1 91308.7 306.643 -2 0 -1 -3 91308.7 306.643 1 0 -1 -4 6172.20 123.802 1 -2 3 1 220263. 710.409 -2 0 -1 -5 220263. 710.409 1 0 1 6 14831.9 257.927 1 3 -4 -1 43386.0 502.478 -2 0 1 7 43386.0 502.478 1 3 -5 -1 33016.2 2367.44 -2 0 1 8 33016.2 2367.44 1 -4 5 1 1492.25 457.627 -2 0 -1 -9 1492.25 457.627 1 -4 6 1 38775.3 696.837 -2 0 -1 -10 38775.3 696.837 1 -5 6 1 5360.84 750.038 -2 0 -1 -11 5360.84 750.038 1 5 -7 -1 30389.7 692.306 -2 0 1 12 30389.7 692.306 1 0 1 13 3121.42 546.404 1 -6 8 1 4508.02 1151.12 -2 0 -1 -14 4508.02 1151.12 1 0 1 15 1219.11 655.752 1 0 2 -16 960.479 3548.21 1 0 2 -15 42.2658 1319.40 1 0 -2 14 6978.16 705.838 1 -7 6 -2 1879.57 1629.11 -2 0 2 -13 1879.57 1629.11 1 0 -2 12 4630.58 518.201 1 6 -5 2 2687.28 855.055 -2 0 -2 11 2687.28 855.055 1 0 -2 10 4800.99 338.402 1 -5 4 -2 14600.6 527.908 -2 0 2 -9 14600.6 527.908 1 0 -2 8 423.053 277.486 1 -4 3 -2 52288.4 734.664 -2 0 2 -7 52288.4 734.664 1 4 -2 2 307.093 1323.49 -2 0 -2 6 307.093 1323.49 1 0 2 -5 474.616 150.108 1 3 -1 2 10425.3 534.518 -2 0 -2 4 10425.3 534.518 1 0 2 -3 4869.16 127.621 1 -2 0 -2 196357. 724.921 -2 0 2 -2 196357. 724.921 1 0 2 -1 4562.76 92.9562 1 -1 -1 -2 54425.9 199.674 -2 0 2 0 54425.9 199.674 1 0 -2 -1 1230.80 78.5934 1 0 -2 -2 7836.54 148.058 -2 0 2 2 7836.54 148.058 1 0 -2 -3 599.533 96.3085 1 1 -3 -2 10132.2 185.721 -2 0 2 4 10132.2 185.721 1 0 -2 -5 20219.4 219.102 1 2 -4 -2 32137.2 389.038 -2 0 2 6 32137.2 389.038 1 0 2 7 170.036 199.348 1 -3 5 2 7255.41 370.550 -2 0 -2 -8 7255.41 370.550 1 3 -6 -2 12217.6 551.036 -2 0 2 9 12217.6 551.036 1 4 -6 -2 10633.0 652.911 -2 0 2 10 10633.0 652.911 1 -4 7 2 40363.0 727.095 -2 0 -2 -11 40363.0 727.095 1 0 -2 -12 7738.95 476.586 1 5 -8 -2 18683.0 736.198 -2 0 2 13 18683.0 736.198 1 0 2 14 109.268 575.763 1 6 -9 -2 8380.56 1500.38 -2 0 2 15 8380.56 1500.38 1 0 2 16 592.324 2570.23 1 0 3 -15 2856.06 3289.18 1 -8 6 -3 1339.38 3167.56 -2 0 3 -14 1339.38 3167.56 1 0 -3 13 3080.71 592.819 1 7 -5 3 1720.42 1394.68 -2 0 -3 12 1720.42 1394.68 1 0 3 -11 105.332 441.113 1 6 -4 3 8589.14 961.739 -2 0 -3 10 8589.14 961.739 1 0 -3 9 1873.29 317.558 1 5 -3 3 4019.72 430.649 -2 0 -3 8 4019.72 430.649 1 0 3 -7 590.416 194.425 1 4 -2 3 1663.33 327.220 -2 0 -3 6 1663.33 327.220 1 4 -1 3 15467.2 1452.12 -2 0 -3 5 15467.2 1452.12 1 0 3 -4 15314.3 214.414 1 3 0 3 2177.44 488.736 -2 0 -3 3 2177.44 488.736 1 0 3 -2 53928.8 236.648 1 2 1 3 12089.8 190.655 -2 0 -3 1 12089.8 190.655 1 0 -3 0 4705.11 114.034 1 1 2 3 543.739 131.277 -2 0 -3 -1 543.739 131.277 1 0 3 2 166.177 102.728 1 0 3 3 245061. 675.669 -2 0 -3 -3 245061. 675.669 1 0 3 4 185.140 114.343 1 1 -4 -3 111807. 546.323 -2 0 3 5 111807. 546.323 1 0 3 6 1399.65 161.809 1 -2 5 3 2267.68 257.565 -2 0 -3 -7 2267.68 257.565 1 0 -3 -8 7229.86 285.743 1 3 -6 -3 11649.1 466.244 -2 0 3 9 11649.1 466.244 1 3 -7 -3 29525.0 662.276 -2 0 3 10 29525.0 662.276 1 4 -7 -3 3172.12 616.695 -2 0 3 11 3172.12 616.695 1 -4 8 3 3499.26 562.761 -2 0 -3 -12 3499.26 562.761 1 0 -3 -13 983.557 499.739 1 5 -9 -3 1688.30 756.301 -2 0 3 14 1688.30 756.301 1 0 3 15 84.3150 703.844 1 9 -6 4 419.671 5360.26 -2 0 -4 15 419.671 5360.26 1 0 -4 14 8570.64 850.656 1 8 -5 4 1781.16 2450.97 -2 0 -4 13 1781.16 2450.97 1 0 -4 12 3835.57 566.012 1 -7 4 -4 3541.10 1468.97 -2 0 4 -11 3541.10 1468.97 1 0 4 -10 2220.83 422.482 1 -6 3 -4 19129.1 980.005 -2 0 4 -9 19129.1 980.005 1 0 4 -8 11799.3 340.423 1 5 -2 4 6113.21 415.674 -2 0 -4 7 6113.21 415.674 1 0 -4 6 69.3798 187.821 1 4 -1 4 35315.9 627.326 -2 0 -4 5 35315.9 627.326 1 0 4 -4 4428.98 198.784 1 0 4 -3 126.988 131.645 1 -3 -1 -4 17657.3 541.044 -2 0 4 -2 17657.3 541.044 1 0 -4 1 2786.68 132.191 1 -2 -2 -4 4394.77 181.706 -2 0 4 0 4394.77 181.706 1 0 -4 -1 1700.84 123.701 1 -1 -3 -4 6060.81 172.940 -2 0 4 2 6060.81 172.940 1 0 -4 -3 1327.82 143.526 1 0 4 4 40592.7 355.108 -2 0 -4 -4 40592.7 355.108 1 0 4 5 328.531 152.268 1 -1 5 4 3692.53 239.061 -2 0 -4 -6 3692.53 239.061 1 0 -4 -7 2123.80 227.435 1 -2 6 4 41513.7 531.373 -2 0 -4 -8 41513.7 531.373 1 2 -7 -4 22263.7 1412.01 -2 0 4 9 22263.7 1412.01 1 -3 7 4 17631.6 552.691 -2 0 -4 -10 17631.6 552.691 1 3 -8 -4 21491.2 670.007 -2 0 4 11 21491.2 670.007 1 4 -8 -4 1219.82 633.343 -2 0 4 12 1219.82 633.343 1 -4 9 4 6175.21 702.795 -2 0 -4 -13 6175.21 702.795 1 0 4 14 4168.85 629.362 1 -5 10 4 11005.7 1089.46 -2 0 -4 -15 11005.7 1089.46 1 0 -5 15 1781.48 4548.93 1 9 -5 5 3209.71 4685.69 -2 0 -5 14 3209.71 4685.69 1 0 5 -13 898.791 702.932 1 8 -4 5 1202.37 2252.19 -2 0 -5 12 1202.37 2252.19 1 0 5 -11 4499.63 595.111 1 7 -3 5 8712.42 1635.13 -2 0 -5 10 8712.42 1635.13 1 0 5 -9 6014.60 375.531 1 6 -2 5 116.837 823.257 -2 0 -5 8 116.837 823.257 1 0 -5 7 603.839 216.115 1 5 -1 5 5920.76 367.952 -2 0 -5 6 5920.76 367.952 1 0 -5 5 637.262 227.414 1 -4 0 -5 67114.1 1243.54 -2 0 5 -4 67114.1 1243.54 1 0 -5 3 2474.54 200.313 1 0 -5 2 3404.02 166.441 1 -3 -2 -5 2900.86 259.097 -2 0 5 -1 2900.86 259.097 1 0 5 0 3240.43 156.814 1 -2 -3 -5 46307.3 304.467 -2 0 5 1 46307.3 304.467 1 0 5 2 657.554 144.313 1 1 4 5 52135.1 405.714 -2 0 -5 -3 52135.1 405.714 1 0 5 4 162.417 162.781 1 0 5 5 1000.54 170.973 -2 0 -5 -5 1000.54 170.973 1 0 5 6 649.400 183.430 1 -1 6 5 1055.84 264.576 -2 0 -5 -7 1055.84 264.576 1 0 5 8 11317.9 347.210 1 -2 7 5 17969.2 476.648 -2 0 -5 -9 17969.2 476.648 1 -2 8 5 6768.48 547.303 -2 0 -5 -10 6768.48 547.303 1 3 -8 -5 1335.30 534.095 -2 0 5 11 1335.30 534.095 1 3 -9 -5 2608.46 660.440 -2 0 5 12 2608.46 660.440 1 -4 9 5 727.658 737.572 -2 0 -5 -13 727.658 737.572 1 4 -10 -5 9136.65 826.606 -2 0 5 14 9136.65 826.606 1 0 5 15 410.040 814.556 1 0 -6 14 631.547 4258.35 1 9 -4 6 558.430 3116.13 -2 0 -6 13 558.430 3116.13 1 0 6 -12 4347.68 730.428 1 8 -3 6 5113.90 1816.89 -2 0 -6 11 5113.90 1816.89 1 0 6 -10 4080.25 553.124 1 7 -2 6 13512.9 1703.15 -2 0 -6 9 13512.9 1703.15 1 0 -6 8 1705.58 358.326 1 6 -1 6 18435.2 669.325 -2 0 -6 7 18435.2 669.325 1 0 6 -6 338.716 288.005 1 5 0 6 28436.6 703.606 -2 0 -6 5 28436.6 703.606 1 0 -6 4 1401.42 263.141 1 4 1 6 5989.24 601.208 -2 0 -6 3 5989.24 601.208 1 0 6 -2 472.668 160.714 1 0 -6 1 129.062 157.322 1 3 3 6 1331.73 221.842 -2 0 -6 0 1331.73 221.842 1 0 6 1 36943.9 261.210 1 -2 -4 -6 3438.30 184.894 -2 0 6 2 3438.30 184.894 1 0 6 3 1196.05 166.401 1 -1 -5 -6 2474.14 238.330 -2 0 6 4 2474.14 238.330 1 0 -6 -5 97.2154 215.685 1 0 -6 -6 20350.7 408.566 -2 0 6 6 20350.7 408.566 1 0 6 7 337.148 242.046 1 -1 7 6 52537.9 750.015 -2 0 -6 -8 52537.9 750.015 1 -1 8 6 5364.42 774.024 -2 0 -6 -9 5364.42 774.024 1 -2 8 6 1562.37 509.074 -2 0 -6 -10 1562.37 509.074 1 2 -9 -6 1370.84 620.951 -2 0 6 11 1370.84 620.951 1 -3 9 6 3454.58 628.640 -2 0 -6 -12 3454.58 628.640 1 -3 10 6 12689.2 812.017 -2 0 -6 -13 12689.2 812.017 1 4 -10 -6 1680.47 868.439 -2 0 6 14 1680.47 868.439 1 -4 11 6 2535.25 1065.59 -2 0 -6 -15 2535.25 1065.59 1 0 -7 13 3810.87 907.006 1 9 -3 7 1129.00 2335.37 -2 0 -7 12 1129.00 2335.37 1 0 -7 11 11112.1 753.837 1 8 -2 7 2236.36 1794.97 -2 0 -7 10 2236.36 1794.97 1 0 -7 9 2675.33 539.561 1 7 -1 7 9512.68 1670.05 -2 0 -7 8 9512.68 1670.05 1 0 -7 7 4320.02 432.421 1 6 0 7 56107.5 1211.38 -2 0 -7 6 56107.5 1211.38 1 0 7 -5 6534.19 368.154 1 -5 -1 -7 43410.7 978.261 -2 0 7 -4 43410.7 978.261 1 0 7 -3 2026.57 265.854 1 -4 -2 -7 41698.2 1039.04 -2 0 7 -2 41698.2 1039.04 1 0 7 -1 5008.48 202.132 1 3 3 7 33944.1 1173.48 -2 0 -7 0 33944.1 1173.48 1 -3 -4 -7 55145.3 376.875 -2 0 7 1 55145.3 376.875 1 0 7 2 2290.79 176.278 1 -2 -5 -7 7353.21 262.169 -2 0 7 3 7353.21 262.169 1 0 -7 -4 51.8988 200.990 1 -1 -6 -7 1966.22 303.568 -2 0 7 5 1966.22 303.568 1 0 7 6 143.554 250.469 1 0 7 7 13668.5 478.857 -2 0 -7 -7 13668.5 478.857 1 0 -7 -8-0.45265 322.719 1 -1 8 7 1321.76 439.733 -2 0 -7 -9 1321.76 439.733 1 -1 9 7 258.223 686.708 -2 0 -7 -10 258.223 686.708 1 2 -9 -7 2014.04 577.082 -2 0 7 11 2014.04 577.082 1 2 -10 -7 2285.17 716.694 -2 0 7 12 2285.17 716.694 1 -3 10 7 6042.89 763.194 -2 0 -7 -13 6042.89 763.194 1 3 -11 -7 16856.2 2293.89 -2 0 7 14 16856.2 2293.89 1 0 -8 13 551.939 3916.76 1 9 -3 8 6890.72 4570.16 -2 0 -8 12 6890.72 4570.16 1 -9 2 -8 4087.21 2376.63 -2 0 8 -11 4087.21 2376.63 1 0 8 -10 3721.98 596.530 1 8 -1 8 2025.32 1777.83 -2 0 -8 9 2025.32 1777.83 1 0 8 -8 2910.83 463.632 1 -7 0 -8 2930.27 1624.90 -2 0 8 -7 2930.27 1624.90 1 0 8 -6 8027.80 425.379 1 6 1 8 3795.94 893.291 -2 0 -8 5 3795.94 893.291 1 0 -8 4 308.124 313.421 1 5 2 8 16397.8 909.931 -2 0 -8 3 16397.8 909.931 1 0 -8 2 584.139 271.060 1 4 3 8 89936.7 1280.59 -2 0 -8 1 89936.7 1280.59 1 0 -8 0 65.0890 166.127 1 3 4 8 30947.3 1162.46 -2 0 -8 -1 30947.3 1162.46 1 -3 -5 -8 3379.98 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2200.81 190.876 -2 1 2 -3 2200.81 190.876 1 -1 -2 2 3949.65 143.372 1 2 1 1 12453.5 214.031 -2 -1 -2 1 12453.5 214.031 1 1 2 0 1861.29 145.542 1 -1 -2 -1 28709.9 220.207 -2 1 2 1 28709.9 220.207 1 1 2 2 1432.76 96.8637 1 0 -3 -1 610.509 125.277 -2 1 2 3 610.509 125.277 1 1 2 4 1152.76 120.222 1 -1 4 1 129669. 529.794 -2 -1 -2 -5 129669. 529.794 1 -1 -2 -6 27627.4 275.412 1 2 -5 -1 36042.3 505.949 -2 1 2 7 36042.3 505.949 1 -2 6 1 15695.1 652.060 -2 -1 -2 -8 15695.1 652.060 1 3 -6 -1 4895.57 628.710 -2 1 2 9 4895.57 628.710 1 -3 7 1 19715.9 504.270 -2 -1 -2 -10 19715.9 504.270 1 -4 7 1 11048.5 882.840 -2 -1 -2 -11 11048.5 882.840 1 4 -8 -1 18190.5 715.295 -2 1 2 12 18190.5 715.295 1 -1 -2 -13 1408.42 498.596 1 -5 9 1 2063.87 1110.23 -2 -1 -2 -14 2063.87 1110.23 1 1 2 15 1286.58 645.126 1 1 2 16 2844.15 2541.73 1 1 3 -15 2281.73 3349.65 1 -1 -3 14 4880.10 728.900 1 8 -5 2 5455.89 2517.60 -2 -1 -3 13 5455.89 2517.60 1 -1 -3 12 1262.27 506.628 1 7 -4 2 2254.80 1180.04 -2 -1 -3 11 2254.80 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1 2 -7 -3 7884.95 385.374 -2 1 4 9 7884.95 385.374 1 2 -8 -3 25436.5 608.728 -2 1 4 10 25436.5 608.728 1 3 -8 -3 477.036 670.951 -2 1 4 11 477.036 670.951 1 3 -9 -3 3803.66 635.287 -2 1 4 12 3803.66 635.287 1 1 4 13 198.086 538.677 1 4 -10 -3 2492.21 793.053 -2 1 4 14 2492.21 793.053 1 1 4 15 4954.29 779.801 1 -1 -5 14 5651.01 2769.40 1 9 -4 4 578.842 2725.94 -2 -1 -5 13 578.842 2725.94 1 1 5 -12 1847.23 673.320 1 -8 3 -4 11304.1 2015.25 -2 1 5 -11 11304.1 2015.25 1 -1 -5 10 1612.53 504.485 1 7 -2 4 52408.3 1343.65 -2 -1 -5 9 52408.3 1343.65 1 -1 -5 8 8803.13 358.348 1 6 -1 4 30864.9 707.273 -2 -1 -5 7 30864.9 707.273 1 -1 -5 6 186.300 201.110 1 5 0 4 65398.6 842.645 -2 -1 -5 5 65398.6 842.645 1 1 5 -4 19370.5 270.747 1 -1 -5 3 71.6601 188.423 1 4 2 4 65539.9 642.632 -2 -1 -5 2 65539.9 642.632 1 1 5 -1 2677.08 179.974 1 3 3 4 6108.06 213.067 -2 -1 -5 0 6108.06 213.067 1 -1 -5 -1 594.019 183.844 1 -2 -4 -4 6559.54 227.057 -2 1 5 2 6559.54 227.057 1 -1 -5 -3 944.625 131.894 1 -1 -5 -4 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13 1 5181.39 1500.84 1 -5 -5 -15 11549.6 3786.37 -2 -2 13 0 11549.6 3786.37 1 -2 13 -1 440.565 1429.86 1 -6 -4 -15 3480.21 4786.11 -2 -2 13 -2 3480.21 4786.11 1 2 -13 3 1689.22 1981.46 1 2 -13 4-1267.06 3308.18 1 1 9 14 2880.03 2300.72 -2 2 -12 -8 2880.03 2300.72 1 1 8 14 20415.4 2068.31 -2 2 -12 -7 20415.4 2068.31 1 -2 -8 -14 909.386 1551.36 -2 -2 12 6 909.386 1551.36 1 2 7 14 9003.83 1509.12 -2 2 -12 -5 9003.83 1509.12 1 -2 12 4 608.853 1080.78 1 -3 -6 -14 2784.08 1329.44 -2 -2 12 3 2784.08 1329.44 1 2 -12 -2 783.658 988.380 1 -4 -5 -14 1991.59 1470.02 -2 -2 12 1 1991.59 1470.02 1 2 -12 0 6862.15 1097.00 1 -5 -4 -14 1341.61 2191.52 -2 -2 12 -1 1341.61 2191.52 1 -2 12 -2 2808.43 1050.52 1 -6 -3 -14 785.734 4438.12 -2 -2 12 -3 785.734 4438.12 1 2 -12 4 4655.20 1191.21 1 -7 -2 -14 2347.84 6600.19 -2 -2 12 -5 2347.84 6600.19 1 2 -12 7 1337.17 1822.80 1 2 -11 -10 1241.70 1630.72 1 0 -9 -13 5279.82 1733.68 -2 -2 11 9 5279.82 1733.68 1 0 -8 -13 3351.26 1275.33 -2 -2 11 8 3351.26 1275.33 1 1 8 13 9789.15 1225.25 -2 2 -11 -7 9789.15 1225.25 1 1 7 13 13580.5 1195.11 -2 2 -11 -6 13580.5 1195.11 1 2 7 13 1411.84 1224.77 -2 2 -11 -5 1411.84 1224.77 1 -2 -6 -13 6086.27 1127.46 -2 -2 11 4 6086.27 1127.46 1 3 5 13 28606.2 1441.75 -2 2 -11 -2 28606.2 1441.75 1 2 -11 -1 849.166 879.263 1 4 4 13 13141.5 1351.76 -2 2 -11 0 13141.5 1351.76 1 2 -11 1 1757.65 909.771 1 -5 -3 -13 7267.06 2063.35 -2 -2 11 -2 7267.06 2063.35 1 -2 11 -3 5156.96 920.939 1 -6 -2 -13 1934.93 1917.60 -2 -2 11 -4 1934.93 1917.60 1 2 -11 5 12598.6 1196.99 1 -7 -1 -13-265.530 4117.17 -2 -2 11 -6-265.530 4117.17 1 2 -11 7 3898.80 1064.10 1 2 -11 8 341.580 1126.30 1 2 -11 9 1366.86 2417.05 1 -1 9 12 4509.68 1678.45 -2 2 -10 -10 4509.68 1678.45 1 1 -8 -12 4337.82 1921.88 -2 -2 10 9 4337.82 1921.88 1 0 8 12 4348.21 960.665 -2 2 -10 -8 4348.21 960.665 1 0 -7 -12 2057.48 1023.41 -2 -2 10 7 2057.48 1023.41 1 1 7 12 233.773 827.434 -2 2 -10 -6 233.773 827.434 1 1 6 12 879.937 945.805 -2 2 -10 -5 879.937 945.805 1 2 6 12 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1302.54 2 7 -5 11 995.692 1764.09 2 -7 4 8 4350.30 1015.00 2 -7 4 1 6199.05 459.861 2 -7 4 -1 3463.69 402.688 2 -7 4 -3 11243.8 515.752 2 -7 4 -5 1983.79 405.968 2 -7 4 -7 402.160 455.501 2 -7 4 -8 700.507 485.410 2 7 -4 10 726.232 900.558 2 -7 4 -12 787.443 2971.54 2 7 -3 -9 6941.42 1267.25 2 7 -3 -7 304.223 494.813 2 -7 3 5 200.458 452.656 2 -7 3 0 2066.58 399.673 2 -7 3 -2 420.838 377.097 2 -7 3 -4 10044.9 427.586 2 -7 3 -6 11239.1 541.871 2 -7 3 -8 8894.30 547.468 2 7 -3 11 826.727 913.147 2 -7 3 -13 3740.22 2054.70 2 7 -2 -10 1645.12 1238.06 2 7 -2 -8 3033.84 587.656 2 7 -2 -6 5650.23 537.712 2 7 -2 -4 20342.7 610.895 2 -7 2 2 1814.87 400.893 2 -7 2 -1 8051.63 459.939 2 -7 2 -3 739.665 288.906 2 -7 2 -5 268.528 312.978 2 -7 2 -7 718.079 385.209 2 -7 2 -9 4958.74 463.178 2 7 -2 11 10846.8 878.464 2 7 -2 12-343.372 965.925 2 7 -2 13 1283.53 1439.17 2 7 -1 -9 555.091 1094.41 2 7 -1 -7 246.491 469.251 2 7 -1 -5 6026.05 468.257 2 7 -1 -3 13217.5 425.605 2 7 -1 -1 10421.9 393.793 2 -7 1 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365.511 2 7 2 7 6346.82 403.484 2 7 2 9 9937.67 477.305 2 -7 -2 -11 2010.73 728.841 2 -7 -2 -13 277.050 991.988 2 -7 -3 11 545.568 1169.68 2 7 3 -9 484.100 769.139 2 7 3 -7 234.162 525.762 2 7 3 -5 95.1524 466.414 2 -7 -3 3 12075.4 498.587 2 7 3 -1 4337.19 543.685 2 7 3 1 1762.58 398.621 2 7 3 6 2568.20 391.610 2 7 3 8 488.082 391.453 2 -7 -3 -10 3709.65 610.309 2 -7 -3 -12 6551.01 844.631 2 7 3 15 795.752 2672.87 2 -7 -4 10 2397.03 900.715 2 7 4 -8 410.669 628.168 2 7 4 -6 430.249 520.640 2 -7 -4 4 3973.55 456.704 2 -7 -4 2 7322.04 557.806 2 7 4 0 1841.71 521.100 2 -7 -4 -2 18637.8 603.250 2 7 4 5 1289.66 324.387 2 7 4 7 3759.50 393.626 2 7 4 9 5017.27 444.589 2 -7 -4 -11 1106.73 768.838 2 -7 -4 -13 861.073 864.094 2 7 4 15 1829.53 2581.57 2 7 5 -9 592.596 670.391 2 7 5 -7 402.812 612.226 2 7 5 -5 732.857 466.591 2 7 5 -3 2724.69 421.787 2 7 5 -1 981.079 517.113 2 7 5 1 737.111 517.086 2 7 5 3 13867.5 462.886 2 7 5 6 577.124 391.336 2 7 5 8 213.803 384.839 2 -7 -5 -10 5965.76 739.996 2 -7 -5 -12 6453.47 908.462 2 -7 -5 -14 2046.01 1542.18 2 7 6 -12 1846.23 3693.04 2 -7 -6 11 984.087 1536.77 2 7 6 -8 88.1765 667.624 2 -7 -6 6 645.313 576.642 2 7 6 -4 1288.55 508.897 2 7 6 -2 2213.32 530.865 2 -7 -6 0 16435.3 671.380 2 -7 -6 -2 17850.7 517.986 2 7 6 4 325.660 338.278 2 7 6 7 382.731 425.813 2 7 6 9 3994.99 466.529 2 -7 -6 -11 1058.81 888.129 2 -7 -6 -13 2065.42 1032.59 2 -7 -7 10 87.5052 998.297 2 7 7 -7 1799.97 619.872 2 -7 -7 5 1449.16 603.608 2 -7 -7 3 1818.08 584.408 2 -7 -7 1 241.527 645.270 2 7 7 1 16833.8 745.888 2 7 7 3 14524.8 555.204 2 7 7 5 15115.4 658.891 2 7 7 8 448.226 457.322 2 -7 -7 -10 390.874 691.295 2 -7 -7 -12 5349.47 1033.50 2 7 7 14-255.994 2132.93 2 7 8 -9 374.997 773.947 2 7 8 -6 1278.43 641.546 2 7 8 -4 220.125 547.977 2 7 8 -2 493.597 632.730 2 -7 -8 0 2427.86 599.788 2 7 8 2 1554.95 525.866 2 7 8 4 716.197 471.431 2 7 8 6 22705.9 696.544 2 -7 -8 -9 1505.75 555.667 2 -7 -8 -11 438.345 742.933 2 -7 -8 -13 3770.42 1992.98 2 -7 -9 10-489.284 2483.68 2 7 9 -8-39.1319 767.283 2 7 9 -5 423.792 658.189 2 7 9 -3 540.199 625.422 2 -7 -9 1 462.384 584.901 2 7 9 1 3166.36 589.717 2 7 9 3 1350.45 458.622 2 7 9 5 7986.06 578.609 2 -7 -9 -10 1627.60 760.065 2 -7 -9 -12 761.007 998.339 2 -7 -10 9-164.795 1155.79 2 -7 -10 7 706.904 894.143 2 7 10 -4 1011.38 747.473 2 7 10 -2 817.488 811.984 2 7 10 0 996.134 714.749 2 7 10 2-24.1096 525.389 2 7 10 4 3853.36 502.233 2 7 10 6 8679.18 606.600 2 -7 -10 -11 30.0169 886.774 2 -7 -10 -13-194.073 2092.48 2 -7 -11 8 76.7465 1412.44 2 -7 -11 6-101.106 913.549 2 7 11 -4 1462.86 805.927 2 7 11 -1 361.465 831.629 2 7 11 1 271.381 673.633 2 7 11 3 2035.09 541.760 2 7 11 5 902.435 497.085 2 7 11 7 279.559 631.467 2 7 11 12 1311.14 1570.81 2 -7 -12 7-273.072 1539.66 2 -7 -12 5 605.866 1026.94 2 -7 -12 3 1708.20 926.070 2 7 12 0 274.725 809.003 2 7 12 2 373.805 675.750 2 7 12 4 2489.09 680.180 2 7 12 6 711.843 701.233 2 7 12 8 3801.32 680.616 2 -7 -13 4 3207.47 1110.34 2 7 13 -2 676.684 1026.64 2 7 13 1 676.203 939.776 2 7 13 3 427.591 731.995 2 7 13 5 223.700 733.353 2 7 13 7 540.718 676.104 2 -7 -13 -9 5899.01 1139.35 2 7 14 -3 1036.28 1429.80 2 7 14 -1 2078.64 1017.92 2 7 14 2 485.885 785.546 2 7 14 4 258.364 669.812 2 7 14 6 944.675 744.875 2 -7 -14 -8-374.722 1667.71 2 7 15 0 4765.12 2498.08 2 7 15 5 1086.83 2290.23 2 8 -8 -2 1916.73 1760.73 2 8 -8 -1 501.737 2311.32 2 8 -8 0 2243.30 1389.11 2 -8 8 -1 192.018 1282.01 2 -8 8 -2 1546.63 1316.06 2 8 -7 -3-405.365 1438.27 2 8 -7 -1 1162.14 931.354 2 -8 7 -1 674.161 618.653 2 -8 7 -2 1186.55 686.298 2 8 -7 3 3017.25 1287.83 2 -8 7 -4 38.9636 2302.95 2 -8 6 4 2425.68 616.970 2 -8 6 2 3919.59 601.859 2 -8 6 0 6107.34 565.949 2 -8 6 -2 1900.51 552.467 2 -8 6 -4 128.787 607.157 2 -8 6 -6 534.775 625.090 2 -8 6 -7 26.2673 729.445 2 -8 6 -8 1739.84 788.954 2 -8 5 3 2753.17 576.511 2 -8 5 1 1055.04 528.296 2 -8 5 -1 7677.61 610.664 2 -8 5 -3 10004.0 596.223 2 -8 5 -5 4091.30 609.269 2 -8 5 -7 2945.84 640.023 2 -8 5 -8 1758.95 634.712 2 -8 5 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0 -5 391.022 493.630 2 8 0 -3 1587.61 451.497 2 8 0 -1 3207.66 401.853 2 -8 0 -2 5680.74 401.888 2 -8 0 -4 6166.08 364.895 2 -8 0 -6 9046.15 480.154 2 -8 0 -8 274.322 423.238 2 8 0 10 1068.36 727.089 2 8 0 13 2820.18 1614.35 2 8 1 -10-7.47449 4453.25 2 8 1 -8 157.904 556.379 2 8 1 -6 10967.3 635.786 2 8 1 -4 2144.75 501.640 2 8 1 -2 2210.79 419.108 2 8 1 0 1117.81 436.612 2 8 1 3 968.590 354.906 2 8 1 5 1136.66 345.037 2 8 1 7 4713.59 448.322 2 8 1 9 7342.74 514.800 2 8 1 11 3096.56 804.229 2 -8 -2 11 524.108 1932.66 2 -8 -2 9 531.926 871.389 2 8 2 -7 217.936 541.033 2 8 2 -5 3262.86 536.589 2 8 2 -3 1723.20 509.011 2 -8 -2 1 21466.3 703.669 2 8 2 1 7685.47 503.172 2 8 2 4 5506.90 367.197 2 8 2 6 1456.18 380.283 2 8 2 8 842.197 442.896 2 8 2 10 997.367 701.114 2 8 2 12 1936.20 974.653 2 -8 -3 10 513.035 1090.42 2 8 3 -8 1970.02 602.766 2 -8 -3 6 813.355 524.072 2 8 3 -4 846.655 490.672 2 8 3 -2 427.775 555.400 2 -8 -3 0 15244.5 804.470 2 8 3 2 6754.13 556.429 2 8 3 5 1128.10 382.611 2 8 3 7 4492.95 455.070 2 8 3 9 7363.28 509.063 2 8 3 11 2287.02 748.799 2 -8 -3 -13 646.646 1043.08 2 -8 -4 9 525.034 929.688 2 8 4 -7 3195.68 594.955 2 8 4 -5 1654.40 526.009 2 -8 -4 3 15143.7 593.937 2 8 4 -1 8151.54 615.211 2 8 4 1 303.088 591.654 2 8 4 3 2297.15 440.208 2 8 4 4 357.613 373.744 2 8 4 6 5021.37 458.092 2 8 4 8-22.3263 424.360 2 -8 -4 -10 3164.81 690.138 2 -8 -4 -12 5258.88 1011.44 2 -8 -5 11 664.936 2989.48 2 -8 -5 10 1852.76 1141.68 2 8 5 -8 880.033 677.811 2 8 5 -6 870.686 586.003 2 8 5 -4 952.507 521.912 2 -8 -5 2 20890.6 733.922 2 8 5 0 11572.4 658.752 2 -8 -5 -2 23780.0 814.211 2 8 5 5 1391.28 433.039 2 8 5 7 2260.12 447.326 2 8 5 9 4949.10 482.529 2 -8 -5 -11 530.947 811.577 2 -8 -5 -13 1365.31 1164.04 2 -8 -6 10 4807.20 1637.26 2 -8 -6 9 688.612 931.906 2 8 6 -7 273.384 665.305 2 8 6 -5 134.773 602.140 2 -8 -6 3 1034.77 483.447 2 8 6 -1 2597.69 551.260 2 8 6 1 1676.61 525.301 2 -8 -6 -3 37278.1 711.900 2 8 6 6 193.008 424.686 2 8 6 8 585.930 470.219 2 -8 -6 -10 5042.54 860.830 2 -8 -6 -12 6242.23 1105.02 2 8 7 -8 389.193 711.352 2 8 7 -6 355.107 690.739 2 8 7 -4 1205.24 556.208 2 8 7 -2 1766.78 678.984 2 8 7 0 4715.16 609.464 2 8 7 2 3606.97 490.756 2 8 7 4 2195.92 501.802 2 8 7 7 4157.31 600.201 2 8 7 9 2370.83 593.004 2 -8 -7 -11 496.762 994.877 2 8 7 13 3601.92 2189.54 2 -8 -8 10 29.9127 2331.56 2 8 8 -7 2284.79 771.449 2 8 8 -5 1093.40 633.312 2 8 8 -3 1169.82 612.860 2 8 8 -1 652.791 729.701 2 8 8 1 10782.5 649.566 2 8 8 3 6520.61 561.886 2 8 8 5 5255.90 590.460 2 8 8 8 1022.88 563.152 2 -8 -8 -10 879.104 783.970 2 -8 -8 -12 3745.83 1097.13 2 8 9 -6 909.324 711.335 2 8 9 -4 942.362 656.319 2 8 9 -2 690.990 651.806 2 8 9 0 2729.97 661.466 2 8 9 2 2604.00 536.523 2 8 9 4 234.362 502.746 2 8 9 6 11326.8 660.284 2 -8 -9 -9 143.168 770.640 2 -8 -9 -11 247.419 861.612 2 8 10 -8 195.944 1280.49 2 8 10 -5 721.107 795.619 2 8 10 -3 602.214 777.569 2 8 10 -1 527.310 805.593 2 8 10 1 1647.16 624.433 2 8 10 3 1448.89 521.319 2 8 10 5 3868.86 589.534 2 8 10 7 618.403 597.578 2 -8 -10 -10 4490.48 886.989 2 8 10 12 547.238 1634.00 2 -8 -11 7 4039.15 1356.91 2 8 11 -4 997.211 828.733 2 8 11 -2 531.651 906.578 2 8 11 0 937.052 805.608 2 8 11 2 350.639 612.462 2 8 11 4 1223.62 636.233 2 8 11 6 5705.62 653.830 2 8 11 11 1223.04 1593.18 2 -8 -12 6 1204.19 2562.88 2 -8 -12 4 6493.22 1048.07 2 8 12 -1 1058.48 931.825 2 8 12 1 644.267 748.197 2 8 12 3 3144.57 710.358 2 8 12 5-183.986 676.198 2 8 12 7 137.125 789.989 2 -8 -13 3 6247.69 1357.79 2 8 13 0 166.055 940.762 2 8 13 2 259.979 787.093 2 8 13 4 2273.47 841.499 2 8 13 6 406.359 805.711 2 -8 -13 -8 3883.16 1339.31 2 8 14 -2 108.294 2012.25 2 8 14 1 729.554 962.600 2 8 14 3 743.392 935.156 2 8 14 5-106.792 995.454 2 8 14 7 51.2127 907.239 2 8 15 -1 2000.69 2956.79 2 -9 7 -2 3606.43 2288.43 2 -9 6 4 1454.19 1732.28 2 9 -6 -3-74.5482 1272.44 2 9 -6 -1 680.603 1077.51 2 9 -6 1 1811.80 1303.92 2 9 -6 2 29.5898 1382.50 2 -9 6 -3 4573.32 1912.76 2 9 -6 5 1633.66 3213.48 2 -9 5 5 2046.81 1762.11 2 9 -5 -4 3150.69 1290.03 2 -9 5 2 4392.57 656.259 2 -9 5 0 4709.79 711.029 2 -9 5 -2 889.037 671.895 2 -9 5 -4 1055.57 678.317 2 -9 5 -6 1369.88 768.481 2 9 -5 7 1179.73 2647.60 2 9 -5 8 3364.05 2672.63 2 -9 4 3 882.785 602.650 2 -9 4 1 1122.47 589.164 2 -9 4 -1 7192.93 641.632 2 -9 4 -3 9412.69 727.455 2 -9 4 -5 2243.14 657.727 2 -9 4 -7 880.635 646.477 2 -9 4 -8 2225.67 790.486 2 -9 4 -9 1655.80 832.099 2 -9 3 2 1915.09 549.800 2 -9 3 0 395.228 550.134 2 -9 3 -2 181.576 532.119 2 -9 3 -4 3018.58 592.423 2 -9 3 -6 6156.85 653.470 2 -9 3 -9 186.267 688.867 2 9 -3 10-554.993 2372.41 2 9 -2 -6 1214.69 652.137 2 9 -2 -4 3438.93 586.072 2 -9 2 1 3976.21 563.562 2 -9 2 -1 2573.33 491.143 2 -9 2 -3 5188.02 559.149 2 -9 2 -5 242.702 523.081 2 -9 2 -7 1159.96 556.732 2 -9 2 -9 3078.50 600.538 2 9 -2 10 519.529 1245.69 2 9 -1 -7 856.329 718.604 2 9 -1 -5 1566.06 634.089 2 9 -1 -3 1634.69 570.440 2 -9 1 0 188.191 469.925 2 -9 1 -2 350.371 465.334 2 -9 1 -4 3587.25 514.894 2 -9 1 -6 6384.75 579.167 2 -9 1 -8 1709.88 549.695 2 9 -1 11 2137.88 1346.51 2 9 0 -8 751.470 1804.13 2 9 0 -6 3610.64 652.797 2 9 0 -4 10556.0 702.802 2 9 0 -2 3834.86 620.643 2 -9 0 -3 35.0452 501.397 2 -9 0 -5 41.0632 480.488 2 -9 0 -7 683.744 523.218 2 9 0 9 2164.58 566.847 2 9 0 12 759.736 2122.21 2 9 1 -9 16.3639 4528.71 2 9 1 -7 1059.61 636.046 2 9 1 -5 2476.47 622.186 2 9 1 -3 7777.31 643.194 2 9 1 -1 7647.86 537.975 2 9 1 4 3577.69 463.906 2 9 1 6 6508.48 511.160 2 9 1 8 773.214 471.908 2 9 1 10 208.594 785.748 2 9 1 13 842.985 1691.05 2 9 2 -8 1828.81 655.639 2 9 2 -6 11712.3 687.412 2 -9 -2 4 1165.93 560.968 2 9 2 -2 318.378 551.543 2 9 2 0 6900.14 586.506 2 9 2 3 589.622 447.560 2 9 2 5 240.269 404.742 2 9 2 7 3954.09 502.346 2 9 2 9 8124.02 600.379 2 9 2 11 4599.59 884.678 2 -9 -3 9 492.945 1380.13 2 9 3 -7 1248.18 610.628 2 9 3 -5 12816.2 685.193 2 9 3 -3 7643.03 590.592 2 -9 -3 1 20792.1 765.107 2 9 3 1 4371.70 599.946 2 9 3 4 6744.10 496.045 2 9 3 6 2243.15 481.801 2 9 3 8 334.667 513.908 2 9 3 10 1298.65 758.078 2 9 3 12 1884.08 1018.18 2 -9 -4 10 1884.48 2946.17 2 9 4 -8 586.113 643.932 2 9 4 -6 173.130 578.235 2 9 4 -4 714.162 542.938 2 9 4 -2 5887.81 619.605 2 -9 -4 0 24200.0 1047.77 2 9 4 2 15415.4 775.702 2 9 4 5 2995.52 523.592 2 9 4 7 7256.01 539.018 2 9 4 9 10059.0 621.648 2 -9 -4 -11 2194.79 932.740 2 -9 -4 -13 1561.49 5346.54 2 -9 -5 9 872.715 1584.15 2 9 5 -7 1010.18 677.682 2 9 5 -5 497.578 559.550 2 9 5 -3 5598.99 566.274 2 9 5 -1 398.830 576.585 2 9 5 1 1576.27 614.966 2 -9 -5 -4 1903.61 503.709 2 9 5 6 3010.80 511.583 2 9 5 8 457.675 502.542 2 9 5 10 3986.88 820.127 2 -9 -5 -12 7391.73 1263.32 2 9 6 -8 1280.18 758.344 2 9 6 -6 932.780 659.380 2 9 6 -4 325.731 551.779 2 9 6 -2 10543.6 714.589 2 9 6 0 2778.75 598.329 2 9 6 2 5411.50 636.746 2 9 6 5 1389.95 541.746 2 9 6 7 3261.51 545.678 2 9 6 9 3090.17 562.128 2 -9 -6 -11 879.579 983.038 2 9 7 -9 1756.22 3149.28 2 9 7 -7 745.408 749.583 2 9 7 -5 413.187 654.659 2 9 7 -3 531.431 586.993 2 9 7 -1 972.202 602.648 2 9 7 1 994.723 552.589 2 9 7 3 14359.7 655.199 2 9 7 6 312.873 538.279 2 9 7 8 630.851 601.956 2 -9 -7 -10 4273.12 975.869 2 9 7 12 3874.55 2169.51 2 9 8 -8 325.232 1011.28 2 9 8 -6 1157.29 710.989 2 9 8 -4 447.931 623.831 2 9 8 -2 274.883 719.763 2 9 8 0 2464.07 650.431 2 9 8 2 3622.13 707.620 2 9 8 4 727.890 596.312 2 9 8 7 4400.58 679.116 2 -9 -8 -9 663.925 859.168 2 -9 -8 -11 1650.32 970.427 2 9 9 -8 760.894 1374.13 2 9 9 -7 864.221 1014.26 2 9 9 -5 222.800 727.270 2 9 9 -3 602.343 632.378 2 9 9 -1 1838.45 668.130 2 9 9 1 3138.63 676.145 2 9 9 3 3582.62 570.896 2 9 9 5 2851.55 643.520 2 9 9 8 1815.64 676.688 2 -9 -9 -10 1635.47 990.302 2 9 10 -6 822.261 1188.53 2 9 10 -4 608.740 747.590 2 9 10 -2 945.080 774.878 2 9 10 0 4787.68 843.716 2 9 10 2 543.820 555.627 2 9 10 4 256.154 551.341 2 9 10 6 4349.69 678.927 2 -9 -10 -9 1729.42 991.485 2 9 10 11 1485.14 2296.47 2 9 11 -5 645.023 997.756 2 9 11 -3 1398.66 781.498 2 9 11 -1 502.497 923.619 2 9 11 1 3294.33 760.714 2 9 11 3 2556.63 647.573 2 9 11 5 6712.14 680.944 2 9 11 7 6.19596 693.912 2 -9 -11 -10 1384.74 1837.22 2 9 12 -2 321.472 1042.68 2 9 12 0 390.448 868.071 2 9 12 2 707.394 715.338 2 9 12 4 2994.19 730.415 2 9 12 6 6993.40 823.073 2 -9 -12 -10 2349.88 3783.11 2 -9 -13 1 914.516 1766.23 2 9 13 1 729.844 844.497 2 9 13 3 2750.74 805.967 2 9 13 5 337.951 994.211 2 -9 -13 -7 488.002 1203.57 2 -9 -14 0 765.138 2341.10 2 -9 -14 -2 226.318 1628.58 2 -9 -14 -4 2024.39 2164.31 2 -9 -14 -6 1515.55 2266.80 2 -10 5 1-74.6079 1319.56 2 -10 5 -3 3623.67 2346.54 2 10 -4 -4 1652.81 2955.35 2 10 -4 -2 2014.82 1118.59 2 10 -4 0 849.966 1294.69 2 10 -4 2 499.362 1364.84 2 -10 4 -3 1690.47 1765.85 2 -10 4 -4 294.412 1824.73 2 10 -4 6 265.226 3044.56 2 10 -3 -5-109.644 3025.87 2 10 -3 -3 1154.49 1194.13 2 -10 3 1 596.367 639.487 2 -10 3 -1 3804.80 736.881 2 -10 3 -3 4105.74 661.569 2 -10 3 -5 909.600 653.014 2 -10 3 -7 422.557 765.169 2 -10 2 2 3109.42 623.430 2 -10 2 0 247.308 595.163 2 -10 2 -2 41.7091 628.578 2 -10 2 -4 720.844 587.951 2 -10 2 -6 2329.64 629.811 2 -10 2 -8 3480.01 743.461 2 -10 2 -9 329.220 835.129 2 10 -1 -6 3379.09 868.114 2 10 -1 -4 5393.66 723.271 2 10 -1 -1 4218.86 668.018 2 -10 1 -1 4778.84 629.721 2 -10 1 -3 4467.36 620.413 2 -10 1 -5 511.131 566.497 2 10 -1 7-1.13351 611.292 2 10 -1 9 811.911 732.146 2 -10 1 -10 709.633 3387.85 2 10 0 -7 546.432 1058.72 2 10 0 -5 228.687 737.804 2 10 0 -3 6052.65 718.049 2 10 0 0 552.352 610.482 2 10 0 2 213.698 586.098 2 10 0 4 5376.13 596.322 2 10 0 6 9293.64 674.242 2 10 0 8 2798.86 637.906 2 -10 0 -11 1955.31 3887.65 2 10 1 -6 4470.56 765.504 2 10 1 -4 10737.0 816.342 2 10 1 -2 1817.81 676.143 2 10 1 3 801.470 534.158 2 10 1 5 573.771 565.865 2 10 1 7 1780.88 607.771 2 10 1 9 2364.13 662.036 2 -10 -1 -12 2246.42 4276.21 2 10 2 -7 144.738 837.040 2 10 2 -5 5835.51 705.485 2 10 2 -3 11838.4 766.981 2 10 2 -1 9528.93 746.248 2 10 2 4 9447.50 614.456 2 10 2 6 10945.2 629.216 2 10 2 8 1555.42 579.369 2 10 2 10 213.416 854.809 2 -10 -2 -12 1777.40 4628.77 2 10 3 -8-445.148 1546.04 2 10 3 -6 3394.63 709.248 2 10 3 -4 239.611 613.743 2 10 3 -2 953.390 647.184 2 10 3 0 10771.3 755.552 2 10 3 3 2085.46 503.787 2 10 3 5 441.941 556.921 2 10 3 7 6693.85 620.853 2 10 3 9 9561.61 693.332 2 10 3 11 4084.17 1255.60 2 10 3 12-50.3170 1706.29 2 10 4 -7 146.555 692.535 2 10 4 -5 4280.99 663.765 2 10 4 -3 1357.26 590.048 2 10 4 -1 3668.00 699.388 2 10 4 1 373.637 650.571 2 10 4 4 4797.54 590.260 2 10 4 6 798.420 546.875 2 10 4 8 1388.40 590.082 2 10 4 10 5438.78 973.142 2 10 4 12 3874.34 1795.25 2 10 5 -8 484.079 1061.06 2 10 5 -6 368.424 649.510 2 10 5 -4-215.086 589.937 2 10 5 -2 1194.92 643.952 2 10 5 0 9307.47 764.947 2 10 5 2 4413.96 650.236 2 10 5 5 2253.29 589.331 2 10 5 7 4451.98 618.127 2 10 5 9 5653.70 672.651 2 10 5 11 517.648 1562.05 2 10 6 -7 686.888 817.415 2 10 6 -5 289.676 612.852 2 10 6 -3 4334.02 602.992 2 -10 -6 1 1202.98 663.546 2 10 6 1 393.576 637.078 2 10 6 3 2936.36 623.506 2 10 6 4 1573.02 599.528 2 10 6 6 3183.10 605.935 2 10 6 8 1089.47 576.020 2 -10 -6 -10 3947.49 1307.27 2 10 7 -8 242.097 1182.71 2 10 7 -6 407.975 724.120 2 10 7 -4 1408.17 677.707 2 10 7 -2 4613.32 691.962 2 10 7 0 2133.05 649.892 2 10 7 2 4912.98 649.740 2 10 7 5 1870.57 608.226 2 10 7 7 2907.19 594.550 2 -10 -7 -9 1858.16 963.335 2 10 7 11 1195.55 1352.05 2 10 8 -7 321.652 985.299 2 10 8 -5 1952.74 724.496 2 10 8 -3 4014.17 681.437 2 10 8 -1 327.892 740.112 2 10 8 1 65.8342 687.809 2 10 8 3 6398.12 683.270 2 10 8 6 184.725 668.540 2 10 8 8 677.070 736.598 2 -10 -8 -10 3476.54 1040.19 2 10 8 12 3130.93 2369.01 2 -10 -9 6-546.100 1502.05 2 -10 -9 4 1540.43 715.443 2 10 9 -2 3227.73 735.131 2 10 9 0 8081.64 831.137 2 -10 -9 -2 6001.21 726.092 2 10 9 4 602.174 647.230 2 10 9 7 2614.06 709.748 2 -10 -9 -9 1213.97 972.071 2 10 9 11 704.759 2131.36 2 10 10 -5-482.645 1926.34 2 10 10 -3 954.077 779.439 2 10 10 -1 498.562 846.155 2 10 10 1 8844.22 912.678 2 10 10 3 10756.9 724.721 2 10 10 5 7726.42 729.909 2 10 10 8 602.230 722.780 2 10 10 10 856.312 2337.63 2 10 11 -5-691.001 2731.26 2 10 11 -4-548.460 1884.16 2 10 11 -2 571.790 949.688 2 10 11 0 2054.31 874.411 2 10 11 2 930.336 747.251 2 10 11 4 1556.68 753.808 2 10 11 6 9253.01 826.604 2 -10 -11 -9 1234.34 1986.13 2 -10 -12 3 1141.53 2932.37 2 10 12 -1 1411.96 1716.09 2 10 12 1 3369.09 842.646 2 10 12 3 2253.86 824.642 2 10 12 5 2410.47 821.752 2 10 12 7 937.392 1090.56 2 -10 -12 -9-756.786 4174.22 2 -10 -13 2 2499.15 2895.23 2 10 13 0 931.510 2660.96 2 -10 -13 -2 587.673 3619.00 2 -10 -13 -4 3426.53 2605.30 2 10 13 6 7925.46 1407.37 2 11 -3 2 229.215 3339.81 2 11 -3 3 213.610 3124.79 2 -11 3 -4 626.203 1808.88 2 11 -2 -1-1117.62 4124.86 2 11 -2 1 2923.89 3441.70 2 11 -2 3 6326.07 1592.97 2 -11 2 -4 517.067 2241.80 2 -11 2 -5 923.779 2221.47 2 11 -1 -2 3300.19 1699.94 2 11 -1 0 561.079 734.353 2 11 -1 2 176.798 737.255 2 11 -1 4 2080.59 686.306 2 11 -1 6 3142.24 794.432 2 11 0 -4 3884.63 1993.16 2 11 0 -1 4827.71 767.809 2 11 0 1 6517.91 772.837 2 11 0 3 5677.34 687.322 2 11 0 5 890.563 670.824 2 11 0 7 474.294 764.083 2 11 0 9 629.368 953.790 2 -11 -1 5 406.675 2395.49 2 11 1 -3 5563.54 837.617 2 11 1 0 886.659 726.707 2 11 1 2 1566.24 686.912 2 11 1 4 7457.65 713.204 2 11 1 6 11534.8 795.360 2 11 1 8 1951.61 747.153 2 11 2 -6 3595.43 3458.01 2 11 2 -4 2234.05 859.370 2 11 2 -2 830.303 801.369 2 11 2 1 2824.49 746.024 2 11 2 3 247.151 643.735 2 11 2 5 2087.06 688.240 2 11 2 7 5099.91 735.747 2 11 2 9 2997.37 873.357 2 11 2 10-137.315 2303.70 2 11 3 -5 1546.21 858.062 2 11 3 -3 4338.54 744.838 2 11 3 -1 2679.13 804.937 2 11 3 2 4229.78 762.144 2 11 3 4 5435.72 701.852 2 11 3 6 4426.73 691.105 2 11 3 8 332.721 771.895 2 11 3 10 29.0446 2198.10 2 11 4 -6 2957.60 3238.94 2 11 4 -4 235.334 725.511 2 11 4 -2-46.6371 719.538 2 11 4 0 2459.22 766.135 2 11 4 3 2072.11 707.024 2 11 4 5 1174.05 690.803 2 11 4 7 3458.49 669.008 2 11 4 9 6200.18 975.373 2 11 4 10 24.3975 1350.42 2 11 4 11 2389.63 1847.52 2 11 5 -5 3047.25 841.272 2 11 5 -3 1985.65 661.278 2 11 5 -1 4808.92 806.950 2 11 5 1 1862.38 747.273 2 11 5 4 3831.14 680.798 2 11 5 6 817.656 697.972 2 11 5 8 1124.75 654.373 2 11 5 10 3045.70 1868.94 2 -11 -6 6 514.477 2430.92 2 11 6 -4 954.907 662.090 2 11 6 -2 628.784 674.270 2 -11 -6 0 5471.66 796.535 2 11 6 2 4217.97 749.235 2 11 6 5 1025.78 659.863 2 11 6 7 3445.95 733.576 2 11 6 9 3431.16 1067.29 2 -11 -7 5 1725.53 1225.75 2 11 7 -3 7836.09 714.298 2 11 7 -1 4665.44 746.880 2 11 7 1 120.996 735.071 2 11 7 3 1664.39 662.330 2 11 7 4 2084.24 662.107 2 11 7 6 1331.88 643.915 2 11 7 8 942.218 649.914 2 11 8 -6 117.474 2978.14 2 -11 -8 4 791.067 1203.70 2 11 8 -2 12153.8 871.837 2 11 8 0 9998.86 842.515 2 11 8 2 9976.93 718.187 2 11 8 5 1182.50 658.372 2 11 8 7 1924.51 748.238 2 11 8 9 1507.81 1363.10 2 -11 -9 5 502.601 2197.86 2 -11 -9 3 1245.79 1226.98 2 11 9 -1 1531.37 865.201 2 11 9 1 3142.43 831.667 2 11 9 3 14172.1 867.809 2 11 9 6 978.456 736.749 2 11 9 8 1204.57 850.470 2 11 10 -4 4873.30 2803.76 2 11 10 -2 2614.75 1395.36 2 11 10 0 2608.75 889.469 2 11 10 2 1369.55 787.553 2 -11 -10 -4 1658.22 733.529 2 11 10 7 1641.16 846.776 2 11 11 -1-19.1590 2616.27 2 11 11 1 7772.79 1547.93 2 11 11 3 6402.53 834.431 2 11 11 5 3261.92 902.218 2 11 11 8 488.709 2286.04 2 11 12 0 318.442 2540.66 2 -11 -12 -2 2642.91 1780.94 2 -11 -12 -4 2110.94 2143.10 2 -11 -12 -6 10261.9 4777.21 2 -11 -13 -3 801.774 3767.53 2 -12 0 1 985.079 2691.18 2 -12 0 0 899.690 2163.95 2 -12 0 -4 4598.92 2443.24 2 -12 0 -5 1150.81 2528.60 2 -12 -1 1 3461.19 1859.45 2 -12 -1 -1 4412.70 1807.31 2 12 1 3 432.736 1939.40 2 12 1 5 437.705 1756.86 2 12 2 -3 1170.37 4424.08 2 12 2 -2 304.964 3948.29 2 -12 -2 0 1086.57 1730.40 2 -12 -2 -2 1372.69 2810.93 2 12 2 4 4212.83 1528.75 2 12 2 6 4880.11 1895.16 2 12 3 -2 2136.84 3517.72 2 12 3 1 3217.18 932.155 2 12 3 3 525.912 783.498 2 12 3 5 1013.03 856.535 2 12 3 7 2235.09 1100.69 2 12 3 8-95.5356 1132.97 2 12 4 -3 5558.76 2687.16 2 12 4 -1 5378.14 2232.62 2 12 4 2 1133.69 806.994 2 12 4 4 3831.29 833.561 2 12 4 6 3476.18 872.157 2 12 4 8-352.480 1054.72 2 12 5 -4-1358.20 3787.90 2 12 5 -2-441.642 3034.18 2 12 5 0 2252.43 923.672 2 12 5 3 564.151 745.387 2 12 5 5-72.1287 749.502 2 12 5 7 959.190 808.101 2 12 5 8 498.110 867.484 2 12 5 9 3221.84 2032.50 2 -12 -6 3 5322.03 2089.05 2 12 6 -1 4469.03 2339.70 2 12 6 1 1516.33 807.286 2 12 6 4 4446.09 835.197 2 12 6 6 1003.57 792.402 2 12 6 8 205.219 850.904 2 12 6 9 102.973 2561.85 2 -12 -7 4-78.4516 2728.41 2 12 7 -2 3853.55 1536.74 2 12 7 0 11404.3 1719.04 2 12 7 2 9219.53 831.307 2 12 7 5 2387.87 751.295 2 12 7 7 3353.07 868.372 2 12 8 -3 2966.41 2885.45 2 12 8 -1 153.990 1655.86 2 12 8 1 1416.76 1288.82 2 12 8 4 1748.92 715.019 2 12 8 6 2356.31 771.595 2 12 8 8 2826.45 1259.53 2 -12 -9 2 6146.45 1880.87 2 12 9 0 3741.00 1718.50 2 12 9 2 1923.38 1163.49 2 12 9 5 1910.65 846.191 2 12 9 7 2093.77 1030.16 2 12 9 8 5900.97 1318.37 2 -12 -10 1 1494.34 1790.18 2 -12 -10 -1 1015.16 3494.00 2 -12 -10 -3 8319.29 2116.73 2 -12 -10 -6 805.807 1666.67 2 13 5 2 4120.47 2559.43 2 13 5 4 3193.56 2266.34 2 13 6 3 1805.17 2451.92 2 -13 -6 -4 3993.35 2758.32 2 13 7 1 20.3954 2564.58 2 -13 -7 -4 3825.29 2308.25 2 0 0 0 0.00000 0.00000 0 TITL calais_pgj_twin1_hklf4 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 9.174079 11.192238 11.459597 83.9902 80.7770 69.1473 ZERR 6.00 0.000431 0.000450 0.000320 0.0028 0.0030 0.0040 LATT 1 SFAC C H N Br Au UNIT 36.00 42.00 6.00 18.00 6.00 REM CrysAlisPro recorded range (K): Min=100.2; max=101.0; aver:100.6 TEMP -173 TREF HKLF 5 BASF 0.45218 END ; _shelx_hkl_checksum 19448 _shelx_res_file ; TITL calais_pgj_5 in P-1 shelx.res created by SHELXL-2019/3 at 12:19:42 on 12-Jun-2024 CELL 0.71073 9.174079 11.192238 11.459597 83.9902 80.7770 69.1473 ZERR 2.00 0.0009 0.0009 0.0007 0.006 0.006 0.008 LATT 1 SFAC C H N Br Au UNIT 26 32 4 12 4 L.S. 8 FMAP 2 PLAN 10 SIZE 0.13 0.06 0.02 TEMP -173 SHEL 999 0.75 ACTA 56 CONF 2.45 BOND $H OMIT 0 0 3 EQIV $1 x+1, y, z EQIV $2 x-1, y, z EQIV $3 -x, -y, -z+1 EQIV $4 -x, -y+1, -z+1 EQIV $5 -x+1, -y, -z EQIV $6 -x+1, -y+1, -z HTAB C18 Br3_$1 HTAB C23 Br4_$2 HTAB C17 Br6_$1 RTAB DIST Br1 Br1_$3 RTAB ANGL Au1 Br1 Br1_$3 RTAB DIST Br3 Br6_$4 RTAB ANGL Au1 Br3 Br6_$4 RTAB DIST Br2 Br5_$5 RTAB ANGL Au1 Br2 Br5_$5 RTAB DIST Br4 Br4_$6 RTAB ANGL Au2 Br4 Br4_$6 RTAB DIST Br6 Br3_$4 RTAB ANGL Au2 Br6 Br3_$4 RTAB DIST Br5 Br5_$5 RTAB ANGL Au2 Br5 Br2_$5 WGHT 0.019700 BASF 0.44400 FVAR 1.20908 AU1 5 0.310555 0.188548 0.477650 11.00000 0.01610 0.01684 = 0.01202 -0.00383 -0.00045 -0.00802 AU2 5 0.260514 0.262644 0.069748 11.00000 0.01501 0.01268 = 0.01178 -0.00158 -0.00136 -0.00456 BR1 4 0.124668 0.081725 0.485921 11.00000 0.03684 0.04566 = 0.02052 -0.00861 0.00427 -0.03222 BR2 4 0.483869 0.051811 0.323922 11.00000 0.02243 0.01896 = 0.01709 -0.00745 0.00212 -0.00800 BR3 4 0.134019 0.334423 0.621691 11.00000 0.01767 0.03105 = 0.02039 -0.01382 0.00445 -0.00848 BR4 4 0.446621 0.371334 0.035115 11.00000 0.02173 0.02062 = 0.02311 -0.00082 -0.00174 -0.01156 BR5 4 0.387034 0.141535 -0.103374 11.00000 0.02706 0.02786 = 0.01730 -0.01000 0.00432 -0.01214 BR6 4 0.131737 0.385141 0.242996 11.00000 0.02126 0.01920 = 0.01890 -0.00675 0.00061 -0.00573 N11 3 0.474797 0.274539 0.475499 11.00000 0.01232 0.01410 = 0.02085 -0.00874 -0.00086 -0.00518 C12 1 0.528447 0.327135 0.374271 11.00000 0.01843 0.01246 = 0.01915 -0.00651 -0.00075 0.00213 AFIX 43 H12 2 0.486387 0.326809 0.303804 11.00000 -1.20000 AFIX 0 C13 1 0.641295 0.380767 0.370112 11.00000 0.01252 0.00958 = 0.01848 -0.00689 0.00223 0.00027 C14 1 0.704394 0.379596 0.474002 11.00000 0.01270 0.01550 = 0.02450 -0.00797 -0.00108 -0.00440 AFIX 43 H14 2 0.784577 0.414986 0.473172 11.00000 -1.20000 AFIX 0 C15 1 0.647568 0.325624 0.578664 11.00000 0.01385 0.01488 = 0.02238 0.00140 -0.00672 -0.00074 C16 1 0.532850 0.274035 0.577670 11.00000 0.01849 0.01767 = 0.01348 0.00009 -0.00288 -0.00588 AFIX 43 H16 2 0.493571 0.237639 0.648890 11.00000 -1.20000 AFIX 0 C17 1 0.697795 0.438061 0.255262 11.00000 0.03262 0.02098 = 0.02174 -0.01050 -0.00090 -0.01522 AFIX 137 H17A 2 0.672071 0.530073 0.262125 11.00000 -1.50000 H17B 2 0.646182 0.424555 0.191795 11.00000 -1.50000 H17C 2 0.812018 0.396959 0.236885 11.00000 -1.50000 AFIX 0 C18 1 0.707506 0.328147 0.694151 11.00000 0.02086 0.03372 = 0.03648 0.01336 -0.01706 -0.01577 AFIX 137 H18A 2 0.661146 0.280832 0.756858 11.00000 -1.50000 H18B 2 0.677659 0.417031 0.715550 11.00000 -1.50000 H18C 2 0.822385 0.288205 0.684560 11.00000 -1.50000 AFIX 0 N21 3 0.100829 0.168769 0.099956 11.00000 0.01917 0.01700 = 0.01313 -0.00321 0.00234 -0.00146 C22 1 -0.032432 0.210207 0.047165 11.00000 0.02373 0.02276 = 0.01793 -0.01340 -0.00626 0.00537 C23 1 -0.137803 0.146166 0.073933 11.00000 0.01374 0.03469 = 0.03057 -0.01868 0.00425 -0.00611 AFIX 43 H23 2 -0.229091 0.172514 0.035102 11.00000 -1.20000 AFIX 0 C24 1 -0.112355 0.042749 0.157574 11.00000 0.01806 0.02966 = 0.03475 -0.02457 0.01324 -0.01157 AFIX 43 H24 2 -0.186489 0.000153 0.178792 11.00000 -1.20000 AFIX 0 C25 1 0.024822 0.005461 0.207746 11.00000 0.03564 0.02331 = 0.02609 -0.00213 0.00278 -0.01544 AFIX 43 H25 2 0.046356 -0.064793 0.264405 11.00000 -1.20000 AFIX 0 C26 1 0.129199 0.066847 0.177932 11.00000 0.03187 0.02938 = 0.00767 -0.00130 -0.00337 -0.00801 AFIX 43 H26 2 0.224149 0.037801 0.212418 11.00000 -1.20000 AFIX 0 C27 1 -0.057426 0.321180 -0.039285 11.00000 0.02285 0.02934 = 0.01882 -0.00334 -0.00682 -0.00192 AFIX 137 H27A 2 -0.054252 0.394707 -0.001573 11.00000 -1.50000 H27B 2 -0.160173 0.342710 -0.066478 11.00000 -1.50000 H27C 2 0.025593 0.299627 -0.107068 11.00000 -1.50000 AFIX 0 HKLF 5 REM calais_pgj_5 in P-1 REM wR2 = 0.0552, GooF = S = 0.820, Restrained GooF = 0.820 for all data REM R1 = 0.0354 for 5015 Fo > 4sig(Fo) and 0.0640 for all 7479 data REM 212 parameters refined using 0 restraints END WGHT 0.0197 0.0000 REM Highest difference peak 2.155, deepest hole -1.910, 1-sigma level 0.293 Q1 1 0.2567 0.1356 0.5210 11.00000 0.05 2.16 Q2 1 0.3590 0.2338 0.4368 11.00000 0.05 2.09 Q3 1 0.2333 0.2579 0.4127 11.00000 0.05 2.00 Q4 1 0.2144 0.1932 0.0677 11.00000 0.05 1.87 Q5 1 0.1949 0.2210 0.1282 11.00000 0.05 1.83 Q6 1 0.3033 0.3202 0.0333 11.00000 0.05 1.70 Q7 1 0.4123 0.1979 0.5025 11.00000 0.05 1.63 Q8 1 0.1765 0.3543 0.0433 11.00000 0.05 1.58 Q9 1 0.2201 0.3022 0.0153 11.00000 0.05 1.56 Q10 1 0.1547 0.2634 0.0790 11.00000 0.05 1.51 ; _shelx_res_checksum 34965 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 0.31055(5) 0.18855(4) 0.47765(3) 0.01428(9) Uani d 1 . . Au Au2 0.26051(4) 0.26264(4) 0.06975(3) 0.01319(9) Uani d 1 . . Br Br1 0.12467(12) 0.08172(11) 0.48592(9) 0.0298(3) Uani d 1 . . Br Br2 0.48387(11) 0.05181(9) 0.32392(8) 0.0193(2) Uani d 1 . . Br Br3 0.13402(12) 0.33442(10) 0.62169(9) 0.0229(2) Uani d 1 . . Br Br4 0.44662(11) 0.37133(9) 0.03511(8) 0.0208(2) Uani d 1 . . Br Br5 0.38703(11) 0.14154(9) -0.10337(8) 0.0235(3) Uani d 1 . . Br Br6 0.13174(11) 0.38514(9) 0.24300(8) 0.0201(2) Uani d 1 . . N N11 0.4748(9) 0.2745(7) 0.4755(6) 0.0151(19) Uani d 1 . . C C12 0.5284(11) 0.3271(8) 0.3743(8) 0.019(2) Uani d 1 . . H H12 0.486387 0.326809 0.303804 0.022 Uiso calc 1 . . C C13 0.6413(10) 0.3808(8) 0.3701(7) 0.015(2) Uani d 1 . . C C14 0.7044(10) 0.3796(8) 0.4740(8) 0.017(2) Uani d 1 . . H H14 0.784577 0.414986 0.473172 0.021 Uiso calc 1 . . C C15 0.6476(11) 0.3256(8) 0.5787(8) 0.018(2) Uani d 1 . . C C16 0.5329(10) 0.2740(8) 0.5777(8) 0.017(2) Uani d 1 . . H H16 0.493571 0.237639 0.648890 0.020 Uiso calc 1 . . C C17 0.6978(11) 0.4381(8) 0.2553(7) 0.023(2) Uani d 1 . . H H17A 0.672071 0.530073 0.262125 0.035 Uiso calc 1 . . H H17B 0.646182 0.424555 0.191795 0.035 Uiso calc 1 . . H H17C 0.812018 0.396959 0.236885 0.035 Uiso calc 1 . . C C18 0.7075(11) 0.3281(9) 0.6942(8) 0.028(3) Uani d 1 . . H H18A 0.661146 0.280832 0.756858 0.042 Uiso calc 1 . . H H18B 0.677659 0.417031 0.715550 0.042 Uiso calc 1 . . H H18C 0.822385 0.288205 0.684560 0.042 Uiso calc 1 . . N N21 0.1008(9) 0.1688(7) 0.1000(6) 0.0181(19) Uani d 1 . . C C22 -0.0324(12) 0.2102(9) 0.0472(8) 0.024(3) Uani d 1 . . C C23 -0.1378(12) 0.1462(10) 0.0739(9) 0.027(3) Uani d 1 . . H H23 -0.229091 0.172514 0.035102 0.032 Uiso calc 1 . . C C24 -0.1124(11) 0.0427(10) 0.1576(9) 0.027(3) Uani d 1 . . H H24 -0.186489 0.000153 0.178792 0.032 Uiso calc 1 . . C C25 0.0248(12) 0.0055(9) 0.2077(8) 0.028(3) Uani d 1 . . H H25 0.046356 -0.064793 0.264405 0.033 Uiso calc 1 . . C C26 0.1292(12) 0.0668(9) 0.1779(7) 0.024(2) Uani d 1 . . H H26 0.224149 0.037801 0.212418 0.028 Uiso calc 1 . . C C27 -0.0574(11) 0.3212(9) -0.0393(8) 0.025(3) Uani d 1 . . H H27A -0.054252 0.394707 -0.001573 0.037 Uiso calc 1 . . H H27B -0.160173 0.342710 -0.066478 0.037 Uiso calc 1 . . H H27C 0.025593 0.299627 -0.107068 0.037 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 0.0161(2) 0.0168(2) 0.01202(19) -0.00802(17) -0.00045(15) -0.00383(15) Au2 0.0150(2) 0.0127(2) 0.01178(19) -0.00456(17) -0.00136(15) -0.00158(15) Br1 0.0368(7) 0.0457(8) 0.0205(6) -0.0322(6) 0.0043(4) -0.0086(5) Br2 0.0224(5) 0.0190(6) 0.0171(5) -0.0080(4) 0.0021(4) -0.0074(4) Br3 0.0177(5) 0.0311(6) 0.0204(5) -0.0085(5) 0.0045(4) -0.0138(4) Br4 0.0217(6) 0.0206(6) 0.0231(5) -0.0116(5) -0.0017(4) -0.0008(4) Br5 0.0271(6) 0.0279(6) 0.0173(5) -0.0121(5) 0.0043(4) -0.0100(5) Br6 0.0213(5) 0.0192(5) 0.0189(5) -0.0057(4) 0.0006(4) -0.0068(4) N11 0.012(4) 0.014(4) 0.021(4) -0.005(4) -0.001(4) -0.009(3) C12 0.018(5) 0.012(5) 0.019(5) 0.002(4) -0.001(4) -0.007(4) C13 0.013(5) 0.010(5) 0.018(5) 0.000(4) 0.002(4) -0.007(4) C14 0.013(5) 0.016(5) 0.024(5) -0.004(4) -0.001(4) -0.008(4) C15 0.014(5) 0.015(5) 0.022(5) -0.001(4) -0.007(4) 0.001(4) C16 0.018(5) 0.018(5) 0.013(5) -0.006(4) -0.003(4) 0.000(4) C17 0.033(6) 0.021(6) 0.022(5) -0.015(5) -0.001(4) -0.010(4) C18 0.021(6) 0.034(6) 0.036(6) -0.016(5) -0.017(5) 0.013(5) N21 0.019(5) 0.017(5) 0.013(4) -0.001(4) 0.002(3) -0.003(3) C22 0.024(6) 0.023(6) 0.018(5) 0.005(5) -0.006(5) -0.013(5) C23 0.014(5) 0.035(7) 0.031(6) -0.006(5) 0.004(5) -0.019(5) C24 0.018(6) 0.030(7) 0.035(6) -0.012(5) 0.013(5) -0.025(5) C25 0.036(7) 0.023(6) 0.026(6) -0.015(5) 0.003(5) -0.002(5) C26 0.032(6) 0.029(6) 0.008(5) -0.008(5) -0.003(4) -0.001(4) C27 0.023(6) 0.029(6) 0.019(5) -0.002(5) -0.007(4) -0.003(4) 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 . . 177.6(2) y N11 Au1 Br3 . . 90.3(2) y Br1 Au1 Br3 . . 90.02(4) y N11 Au1 Br2 . . 89.0(2) y Br1 Au1 Br2 . . 90.84(4) y Br3 Au1 Br2 . . 176.66(4) y N21 Au2 Br4 . . 179.8(2) y N21 Au2 Br5 . . 89.90(19) y Br4 Au2 Br5 . . 90.14(4) y N21 Au2 Br6 . . 89.95(19) y Br4 Au2 Br6 . . 90.01(4) y Br5 Au2 Br6 . . 179.59(4) y C12 N11 C16 . . 120.2(9) y C12 N11 Au1 . . 120.9(6) ? C16 N11 Au1 . . 118.8(6) ? N11 C12 C13 . . 121.9(9) ? N11 C12 H12 . . 119.1 ? C13 C12 H12 . . 119.1 ? C12 C13 C14 . . 118.9(9) ? C12 C13 C17 . . 120.0(8) ? C14 C13 C17 . . 121.1(9) ? C15 C14 C13 . . 119.0(9) ? C15 C14 H14 . . 120.5 ? C13 C14 H14 . . 120.5 ? C16 C15 C14 . . 119.6(8) ? C16 C15 C18 . . 119.9(9) ? C14 C15 C18 . . 120.5(9) ? N11 C16 C15 . . 120.5(9) ? N11 C16 H16 . . 119.7 ? C15 C16 H16 . . 119.7 ? C13 C17 H17A . . 109.5 ? C13 C17 H17B . . 109.5 ? H17A C17 H17B . . 109.5 ? C13 C17 H17C . . 109.5 ? H17A C17 H17C . . 109.5 ? H17B C17 H17C . . 109.5 ? C15 C18 H18A . . 109.5 ? C15 C18 H18B . . 109.5 ? H18A C18 H18B . . 109.5 ? C15 C18 H18C . . 109.5 ? H18A C18 H18C . . 109.5 ? H18B C18 H18C . . 109.5 ? C26 N21 C22 . . 120.6(9) y C26 N21 Au2 . . 117.7(7) ? C22 N21 Au2 . . 121.6(7) ? N21 C22 C23 . . 119.1(9) ? N21 C22 C27 . . 118.7(10) ? C23 C22 C27 . . 122.2(9) ? C22 C23 C24 . . 120.9(9) ? C22 C23 H23 . . 119.5 ? C24 C23 H23 . . 119.5 ? C25 C24 C23 . . 117.1(10) ? C25 C24 H24 . . 121.5 ? C23 C24 H24 . . 121.5 ? C26 C25 C24 . . 121.2(10) ? C26 C25 H25 . . 119.4 ? C24 C25 H25 . . 119.4 ? N21 C26 C25 . . 121.0(9) ? N21 C26 H26 . . 119.5 ? C25 C26 H26 . . 119.5 ? C22 C27 H27A . . 109.5 ? C22 C27 H27B . . 109.5 ? H27A C27 H27B . . 109.5 ? C22 C27 H27C . . 109.5 ? H27A C27 H27C . . 109.5 ? H27B C27 H27C . . 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 . 2.053(8) y Au1 Br1 . 2.3922(11) y Au1 Br3 . 2.4162(9) y Au1 Br2 . 2.4306(10) y Au2 N21 . 2.056(8) y Au2 Br4 . 2.3901(11) y Au2 Br5 . 2.4136(9) y Au2 Br6 . 2.4253(10) y N11 C12 . 1.347(11) y N11 C16 . 1.360(10) y C12 C13 . 1.362(12) ? C12 H12 . 0.9500 ? C13 C14 . 1.402(11) ? C13 C17 . 1.501(12) ? C14 C15 . 1.395(12) ? C14 H14 . 0.9500 ? C15 C16 . 1.371(12) ? C15 C18 . 1.519(11) ? C16 H16 . 0.9500 ? C17 H17A . 0.9800 ? C17 H17B . 0.9800 ? C17 H17C . 0.9800 ? C18 H18A . 0.9800 ? C18 H18B . 0.9800 ? C18 H18C . 0.9800 ? N21 C26 . 1.348(11) y N21 C22 . 1.360(11) y C22 C23 . 1.376(14) ? C22 C27 . 1.480(12) ? C23 C24 . 1.400(13) ? C23 H23 . 0.9500 ? C24 C25 . 1.377(13) ? C24 H24 . 0.9500 ? C25 C26 . 1.349(13) ? C25 H25 . 0.9500 ? C26 H26 . 0.9500 ? C27 H27A . 0.9800 ? C27 H27B . 0.9800 ? C27 H27C . 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 C18 H18C Br3 1_655 0.98 3.05 3.892(10) 145.4 yes C23 H23 Br4 1_455 0.95 3.01 3.815(10) 142.8 yes C17 H17C Br6 1_655 0.98 2.90 3.792(10) 151.7 yes C12 H12 Br4 . 0.95 3.13 4.023(9) 158.0 ? C16 H16 Br5 1_556 0.95 3.06 4.007(9) 171.9 yes C25 H25 Br1 2_556 0.95 3.06 3.721(10) 128.3 yes C26 H26 Br2 . 0.95 2.94 3.835(10) 158.5 yes C27 H27C Br3 1_554 0.98 3.14 4.010(9) 149.3 ? 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 C12 . . . . -121.6(6) y Br2 Au1 N11 C12 . . . . 55.2(6) y Br3 Au1 N11 C16 . . . . 60.5(6) y Br2 Au1 N11 C16 . . . . -122.7(6) y C16 N11 C12 C13 . . . . 0.1(12) ? Au1 N11 C12 C13 . . . . -177.7(6) ? N11 C12 C13 C14 . . . . 0.8(13) ? N11 C12 C13 C17 . . . . 179.9(7) ? C12 C13 C14 C15 . . . . -1.1(12) ? C17 C13 C14 C15 . . . . 179.8(8) ? C13 C14 C15 C16 . . . . 0.6(13) ? C13 C14 C15 C18 . . . . -177.1(8) ? C12 N11 C16 C15 . . . . -0.7(12) ? Au1 N11 C16 C15 . . . . 177.2(6) ? C14 C15 C16 N11 . . . . 0.3(13) ? C18 C15 C16 N11 . . . . 178.1(8) ? Br5 Au2 N21 C26 . . . . 96.6(6) y Br6 Au2 N21 C26 . . . . -83.8(6) y Br5 Au2 N21 C22 . . . . -86.0(7) y Br6 Au2 N21 C22 . . . . 93.7(7) y C26 N21 C22 C23 . . . . -0.4(14) ? Au2 N21 C22 C23 . . . . -177.7(6) ? C26 N21 C22 C27 . . . . -179.0(8) ? Au2 N21 C22 C27 . . . . 3.6(12) ? N21 C22 C23 C24 . . . . 2.4(14) ? C27 C22 C23 C24 . . . . -178.9(9) ? C22 C23 C24 C25 . . . . -2.5(14) ? C23 C24 C25 C26 . . . . 0.5(15) ? C22 N21 C26 C25 . . . . -1.6(14) ? Au2 N21 C26 C25 . . . . 175.8(7) ? C24 C25 C26 N21 . . . . 1.6(15) ?