#------------------------------------------------------------------------------ #$Date: 2024-04-27 04:56:53 +0300 (Sat, 27 Apr 2024) $ #$Revision: 291382 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023108.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_2023108 loop_ _publ_author_name 'Upmann, Daniel' 'Bockfeld, Dirk' 'Jones, Peter G.' 'T\^arcoveanu, Eliza' _publ_section_title ; Crystal structures of fourteen halochalcogenylphosphonium tetrahalogenidoaurates(III) ; _journal_coeditor_code YZ2053 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024002780 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '(C11 H25 Br P Se) [Au Br4]' _chemical_formula_moiety 'C11 H25 Br P Se +, Au Br4 -' _chemical_formula_sum 'C11 H25 Au Br5 P Se' _chemical_formula_weight 863.76 _chemical_name_systematic ; (Bromoselanyl)bis(tert-butyl)(propan-2-yl)phosphonium tetrabromidoaurate(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 93.453(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.3529(4) _cell_length_b 10.4233(4) _cell_length_c 16.4635(5) _cell_measurement_reflns_used 13739 _cell_measurement_temperature 101(2) _cell_measurement_theta_max 30.7634 _cell_measurement_theta_min 2.1180 _cell_volume 2115.96(12) _computing_cell_refinement ; CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2015) ; _computing_data_collection ; CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2015) ; _computing_data_reduction ; CrysAlisPro, Version 1.171.38.43 (Rigaku OD, 2015) ; _computing_molecular_graphics ; Bruker XP, Version 5.1 (Bruker, 1998) ; _computing_publication_material ; SHELXL-2019/3 (Sheldrick, 2015) ; _computing_structure_refinement ; SHELXL-2019/3 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS-97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 101(2) _diffrn_detector_area_resol_mean 16.1419 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, Eos' _diffrn_measurement_method '\w scan' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_unetI/netI 0.1107 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 7063 _diffrn_reflns_theta_full 28.000 _diffrn_reflns_theta_max 28.280 _diffrn_reflns_theta_min 2.314 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 18.178 _exptl_absorpt_correction_T_max 0.7129 _exptl_absorpt_correction_T_min 0.1221 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2015) ; _exptl_crystal_colour 'dichroic red/orange' _exptl_crystal_density_diffrn 2.711 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 1576 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.715 _refine_diff_density_min -1.103 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.812 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 184 _refine_ls_number_reflns 7063 _refine_ls_number_restraints 66 _refine_ls_restrained_S_all 0.811 _refine_ls_R_factor_all 0.0793 _refine_ls_R_factor_gt 0.0337 _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^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0570 _refine_ls_wR_factor_ref 0.0613 _reflns_number_gt 4089 _reflns_number_total 7063 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yz2053.cif _cod_data_source_block 23b _cod_original_cell_volume 2115.97(12) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2023108 _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 0.122 _shelx_estimated_absorpt_t_max 0.713 _shelx_hkl_file ; 0 0 -2 52696.8 188.343 1 0 0 -4 148415. 304.089 1 0 0 -6 59441.6 242.891 1 0 0 8 54635.5 336.778 1 0 0 -10 58087.1 428.038 1 0 0 -12 53410.7 459.504 1 0 0 14 10116.2 364.304 1 0 0 -16 14131.7 428.846 1 0 0 -18 3831.87 562.700 1 -2 0 18 4862.82 624.405 -2 0 0 -18 4862.82 624.405 1 2 0 -20 2559.39 635.980 -2 0 0 20 2559.39 635.980 1 -2 0 22 6794.64 870.848 -2 0 0 -22 6794.64 870.848 1 0 1 1 23.2726 36.6456 1 0 1 -1 9.21903 268.335 -2 0 -1 1 9.21903 268.335 1 0 -1 2 3681.20 46.8086 1 0 -1 2 4000.03 336.002 -2 0 1 -2 4000.03 336.002 1 0 1 -3 1185.76 44.8566 1 0 1 -3 910.402 325.309 -2 0 -1 3 910.402 325.309 1 0 1 4 213.068 45.2064 1 0 -1 -5 4262.34 61.1568 1 0 1 6 20.3179 51.0070 1 0 1 -7 6044.00 98.7443 1 0 1 -8 11.0608 90.6191 1 1 1 -8 2799.30 350.004 -2 0 -1 8 2799.30 350.004 1 0 -1 9 1474.74 202.573 1 1 1 -9 1452.34 161.643 -2 0 -1 9 1452.34 161.643 1 1 1 -10 12920.5 210.025 -2 0 -1 10 12920.5 210.025 1 1 1 -11 343.320 137.614 -2 0 -1 11 343.320 137.614 1 -1 -1 12 6391.51 203.615 -2 0 1 -12 6391.51 203.615 1 -1 -1 13 2391.21 175.547 -2 0 1 -13 2391.21 175.547 1 1 1 -14 1893.75 206.953 -2 0 -1 14 1893.75 206.953 1 0 1 -15 107.251 341.596 1 -1 -1 15 455.561 252.851 -2 0 1 -15 455.561 252.851 1 0 1 16 588.923 216.807 1 -1 1 16 1011.78 541.355 -2 0 -1 -16 1011.78 541.355 1 0 -1 17 40.2194 233.987 1 -1 -1 17 309.029 914.274 -2 0 1 -17 309.029 914.274 1 0 1 18 622.835 315.785 1 2 1 -18 1377.73 591.503 -2 0 -1 18 1377.73 591.503 1 0 1 19 33.0643 485.191 1 -2 -1 19 87.8808 422.455 -2 0 1 -19 87.8808 422.455 1 -2 1 20 515.643 394.317 -2 0 -1 -20 515.643 394.317 1 -2 1 21 175.645 457.507 -2 0 -1 -21 175.645 457.507 1 -2 1 22 416.785 590.511 -2 0 -1 -22 416.785 590.511 1 2 -1 -23 124.901 1437.54 -2 0 1 23 124.901 1437.54 1 0 2 0 16007.2 126.114 -2 0 -2 0 16007.2 126.114 1 0 -2 1 203.215 46.8461 1 0 2 1 247.540 75.8863 -2 0 -2 -1 247.540 75.8863 1 0 -2 2 3142.25 63.2429 1 0 2 -2 3353.51 231.995 -2 0 -2 2 3353.51 231.995 1 0 2 -3 13105.3 92.4082 1 0 2 -3 14600.5 584.293 -2 0 -2 3 14600.5 584.293 1 0 2 -4 9579.19 97.5769 1 0 2 -5 2778.93 58.2477 1 0 2 -6 323.277 55.6871 1 0 -2 7 183.502 61.0642 1 0 -2 8 24199.5 171.161 1 -1 2 8 23285.7 556.622 -2 0 -2 -8 23285.7 556.622 1 0 2 -9 60.3756 100.767 1 1 2 -9 193.970 138.449 -2 0 -2 9 193.970 138.449 1 1 2 -10 3060.15 119.093 -2 0 -2 10 3060.15 119.093 1 -1 -2 11 247.815 95.8412 -2 0 2 -11 247.815 95.8412 1 1 2 -12 6041.46 193.132 -2 0 -2 12 6041.46 193.132 1 0 2 -13 2577.38 275.718 1 1 2 -13 2396.45 194.732 -2 0 -2 13 2396.45 194.732 1 1 2 -14 10835.7 249.872 -2 0 -2 14 10835.7 249.872 1 0 -2 15 533.728 282.438 1 -1 -2 15 653.683 296.430 -2 0 2 -15 653.683 296.430 1 0 2 16 2385.78 284.717 1 -1 2 16 2978.29 464.176 -2 0 -2 -16 2978.29 464.176 1 0 -2 17 817.383 262.339 1 -1 -2 17 718.058 893.881 -2 0 2 -17 718.058 893.881 1 0 -2 18 8738.23 467.039 1 -2 -2 18 9719.10 567.645 -2 0 2 -18 9719.10 567.645 1 0 -2 -19 1276.02 727.804 1 2 2 -19 1524.52 449.247 -2 0 -2 19 1524.52 449.247 1 0 -2 20 5558.34 1211.85 1 -2 -2 20 5186.79 507.445 -2 0 2 -20 5186.79 507.445 1 -2 -2 21 248.773 479.042 -2 0 2 -21 248.773 479.042 1 2 2 -22 2012.91 793.522 -2 0 -2 22 2012.91 793.522 1 2 2 -23 1068.34 1866.98 -2 0 -2 23 1068.34 1866.98 1 0 -3 1 2292.40 135.965 1 0 -3 -1 2598.12 75.3058 -2 0 3 1 2598.12 75.3058 1 0 3 2 1674.83 59.7981 1 0 -3 2 1864.38 133.590 -2 0 3 -2 1864.38 133.590 1 0 -3 3 837.590 47.4919 1 0 3 -3 1044.33 286.924 -2 0 -3 3 1044.33 286.924 1 0 3 -4 21111.4 152.262 1 0 3 -5 10077.8 131.070 1 0 3 -6 11025.2 134.263 1 0 3 -7 4310.84 95.5887 1 0 -3 8 51.8493 70.9467 1 1 3 -8 237.153 201.094 -2 0 -3 8 237.153 201.094 1 0 3 9 180.346 128.340 1 -1 -3 9 1053.49 137.082 -2 0 3 -9 1053.49 137.082 1 -1 -3 10 1300.31 109.284 -2 0 3 -10 1300.31 109.284 1 -1 3 11 1123.76 119.345 -2 0 -3 -11 1123.76 119.345 1 1 3 -12 112.324 126.860 -2 0 -3 12 112.324 126.860 1 -1 3 13 1907.82 197.230 -2 0 -3 -13 1907.82 197.230 1 1 -3 -14 225.371 216.540 -2 0 3 14 225.371 216.540 1 0 -3 15 512.317 343.649 1 1 -3 -15 711.475 271.732 -2 0 3 15 711.475 271.732 1 0 3 -16 1705.10 263.655 1 -1 -3 16 1799.64 480.219 -2 0 3 -16 1799.64 480.219 1 0 -3 -17 268.482 262.410 1 1 3 -17 452.441 743.235 -2 0 -3 17 452.441 743.235 1 0 3 18 2168.27 368.429 1 -2 -3 18 1892.27 625.732 -2 0 3 -18 1892.27 625.732 1 0 -3 -19 900.440 715.533 1 -2 -3 19 1599.67 496.046 -2 0 3 -19 1599.67 496.046 1 2 -3 -20 385.390 479.806 -2 0 3 20 385.390 479.806 1 0 3 21 1168.24 1459.68 1 -2 -3 21 644.108 489.672 -2 0 3 -21 644.108 489.672 1 2 3 -22 98.5625 645.407 -2 0 -3 22 98.5625 645.407 1 2 3 -23 340.017 1314.83 -2 0 -3 23 340.017 1314.83 1 0 -4 0 1288.05 108.305 -2 0 4 0 1288.05 108.305 1 0 -4 1 638.505 329.684 1 0 -4 -1 1046.64 83.4026 -2 0 4 1 1046.64 83.4026 1 0 4 2 493.186 69.3542 1 0 4 -2 601.273 107.749 -2 0 -4 2 601.273 107.749 1 0 -4 -3 164.477 55.9382 1 0 -4 3 317.041 190.675 -2 0 4 -3 317.041 190.675 1 0 -4 4 548.286 51.2248 1 0 4 -5 2953.77 98.8824 1 0 4 6 30117.6 203.388 1 0 -4 7 2743.86 113.505 1 0 -4 -8 1735.00 125.212 1 -1 -4 8 2321.59 230.411 -2 0 4 -8 2321.59 230.411 1 0 -4 -9 1378.29 193.441 1 -1 4 9 1495.24 159.977 -2 0 -4 -9 1495.24 159.977 1 0 -4 -10 4666.99 270.241 1 1 4 -10 6264.24 188.141 -2 0 -4 10 6264.24 188.141 1 1 4 -11 177.322 132.125 -2 0 -4 11 177.322 132.125 1 1 4 -12 1725.06 184.549 -2 0 -4 12 1725.06 184.549 1 1 4 -13 298.681 204.615 -2 0 -4 13 298.681 204.615 1 -1 -4 14 1665.78 244.097 -2 0 4 -14 1665.78 244.097 1 0 4 -15 823.578 449.007 1 -1 -4 15 843.210 301.705 -2 0 4 -15 843.210 301.705 1 0 -4 16 11315.8 390.262 1 -1 -4 16 11713.9 730.011 -2 0 4 -16 11713.9 730.011 1 0 -4 17 1180.61 354.031 1 -1 4 17 911.625 600.464 -2 0 -4 -17 911.625 600.464 1 0 4 -18 8809.50 685.416 1 2 4 -18 9395.29 658.861 -2 0 -4 18 9395.29 658.861 1 0 4 19 72.5594 729.551 1 2 -4 -19 444.731 515.968 -2 0 4 19 444.731 515.968 1 2 -4 -20 3015.41 512.305 -2 0 4 20 3015.41 512.305 1 -2 -4 21 768.497 503.335 -2 0 4 -21 768.497 503.335 1 -2 4 22 5224.91 1193.05 -2 0 -4 -22 5224.91 1193.05 1 0 -5 1 5264.97 125.771 -2 0 5 -1 5264.97 125.771 1 0 -5 2 309.568 132.051 1 0 -5 -2 352.360 104.545 -2 0 5 2 352.360 104.545 1 0 -5 3 42.2660 69.6227 1 0 5 -3 91.2536 194.558 -2 0 -5 3 91.2536 194.558 1 0 -5 -4 1707.30 69.5779 1 0 5 -5 876.691 57.7995 1 0 -5 -6 259.278 70.9487 1 0 5 -7 928.608 93.9014 1 0 -5 -8 6049.39 160.911 1 -1 -5 8 7270.80 279.610 -2 0 5 -8 7270.80 279.610 1 0 -5 -9 212.119 233.995 1 1 5 -9 442.353 156.409 -2 0 -5 9 442.353 156.409 1 1 5 -10 1908.89 189.493 -2 0 -5 10 1908.89 189.493 1 -1 5 11 1108.62 195.995 -2 0 -5 -11 1108.62 195.995 1 -1 5 12 5004.34 247.106 -2 0 -5 -12 5004.34 247.106 1 1 -5 -13 567.212 209.171 -2 0 5 13 567.212 209.171 1 -1 5 14 3269.66 292.443 -2 0 -5 -14 3269.66 292.443 1 0 -5 15-62.0024 499.583 1 1 5 -15 50.4650 317.933 -2 0 -5 15 50.4650 317.933 1 0 5 -16 149.275 366.415 1 -1 -5 16 1827.48 471.679 -2 0 5 -16 1827.48 471.679 1 0 5 17 264.721 369.397 1 1 5 -17 20.1140 679.233 -2 0 -5 17 20.1140 679.233 1 0 5 -18-87.9106 467.123 1 2 5 -18 511.708 615.068 -2 0 -5 18 511.708 615.068 1 0 5 19 432.105 761.822 1 2 5 -19 995.707 633.027 -2 0 -5 19 995.707 633.027 1 2 -5 -20 510.456 571.998 -2 0 5 20 510.456 571.998 1 -2 5 21 305.875 732.547 -2 0 -5 -21 305.875 732.547 1 -2 5 22-130.649 1425.76 -2 0 -5 -22-130.649 1425.76 1 0 6 0 50657.3 419.720 -2 0 -6 0 50657.3 419.720 1 0 6 -1 12025.7 187.655 -2 0 -6 1 12025.7 187.655 1 0 6 2 150251. 436.276 -2 0 -6 -2 150251. 436.276 1 0 -6 3 451.412 85.3719 1 0 -6 -3 532.193 194.921 -2 0 6 3 532.193 194.921 1 0 -6 4 38485.2 196.188 1 0 6 4 39936.3 1619.09 -2 0 -6 -4 39936.3 1619.09 1 0 -6 5 979.043 83.4307 1 0 6 -6 52335.6 278.507 1 0 -6 7 107.881 93.4669 1 0 -6 -8 40719.6 366.068 1 1 6 -8 42100.2 443.372 -2 0 -6 8 42100.2 443.372 1 0 6 9 537.267 173.549 1 1 6 -9 1887.32 219.579 -2 0 -6 9 1887.32 219.579 1 1 6 -10 34108.8 386.535 -2 0 -6 10 34108.8 386.535 1 -1 -6 11 180.523 207.642 -2 0 6 -11 180.523 207.642 1 -1 -6 12 15749.8 376.339 -2 0 6 -12 15749.8 376.339 1 1 -6 -13 3869.19 285.301 -2 0 6 13 3869.19 285.301 1 1 -6 -14 17773.0 419.472 -2 0 6 14 17773.0 419.472 1 0 -6 15-245.243 603.160 1 1 6 -15 239.223 366.302 -2 0 -6 15 239.223 366.302 1 0 -6 -16 4142.26 568.509 1 1 -6 -16 4610.48 563.342 -2 0 6 16 4610.48 563.342 1 0 -6 -17 512.103 467.745 1 -1 -6 17 477.004 769.256 -2 0 6 -17 477.004 769.256 1 0 6 18 4650.52 664.609 1 -2 -6 18 5951.75 787.966 -2 0 6 -18 5951.75 787.966 1 0 -6 -19 161.948 935.998 1 2 -6 -19 210.148 639.580 -2 0 6 19 210.148 639.580 1 2 -6 -20 4999.62 832.769 -2 0 6 20 4999.62 832.769 1 2 -6 -21 14.2565 895.245 -2 0 6 21 14.2565 895.245 1 0 7 -1 858.502 148.429 -2 0 -7 1 858.502 148.429 1 0 7 -2 1484.32 153.829 -2 0 -7 2 1484.32 153.829 1 0 7 -3 3305.23 144.353 1 0 7 3 3188.23 225.014 -2 0 -7 -3 3188.23 225.014 1 0 7 -4 376.651 103.633 1 0 7 4 530.781 343.593 -2 0 -7 -4 530.781 343.593 1 0 7 5 1609.43 96.0604 1 0 -7 6 36.1134 80.3239 1 0 -7 7 183.459 117.546 1 1 7 -7 157.772 712.379 -2 0 -7 7 157.772 712.379 1 0 7 8 315.199 281.665 1 -1 -7 8 3138.98 332.217 -2 0 7 -8 3138.98 332.217 1 -1 7 9 1361.29 267.480 -2 0 -7 -9 1361.29 267.480 1 -1 -7 10 3862.53 279.330 -2 0 7 -10 3862.53 279.330 1 -1 -7 11 6715.52 315.867 -2 0 7 -11 6715.52 315.867 1 -1 7 12 1676.42 307.714 -2 0 -7 -12 1676.42 307.714 1 1 7 -13 437.799 319.691 -2 0 -7 13 437.799 319.691 1 1 7 -14 1483.47 369.743 -2 0 -7 14 1483.47 369.743 1 0 -7 15 361.912 663.330 1 1 7 -15 860.296 430.252 -2 0 -7 15 860.296 430.252 1 0 7 -16 262.817 611.024 1 -1 7 16 950.823 644.241 -2 0 -7 -16 950.823 644.241 1 0 -7 17-183.473 441.731 1 1 -7 -17 335.372 911.981 -2 0 7 17 335.372 911.981 1 0 -7 -18 489.905 677.004 1 -2 -7 18-12.2843 715.989 -2 0 7 -18-12.2843 715.989 1 0 -7 -19-430.583 938.300 1 2 -7 -19-53.7722 894.297 -2 0 7 19-53.7722 894.297 1 2 7 -20 1200.76 1331.19 -2 0 -7 20 1200.76 1331.19 1 0 8 0 7868.74 330.435 -2 0 -8 0 7868.74 330.435 1 0 -8 -1 975.640 200.709 -2 0 8 1 975.640 200.709 1 0 -8 2 16050.9 293.910 -2 0 8 -2 16050.9 293.910 1 0 8 -3 68.0500 303.532 1 0 -8 -3 100.258 252.633 -2 0 8 3 100.258 252.633 1 0 -8 4 74.8072 145.046 1 0 8 4 329.263 468.955 -2 0 -8 -4 329.263 468.955 1 0 8 -5 300.998 160.709 1 0 -8 6 6434.05 229.470 1 0 8 -7 2183.99 213.518 1 1 8 -7 1932.78 578.092 -2 0 -8 7 1932.78 578.092 1 0 -8 -8 221.681 764.782 1 -1 -8 8 715.145 276.125 -2 0 8 -8 715.145 276.125 1 -1 8 9 413.506 287.130 -2 0 -8 -9 413.506 287.130 1 -1 8 10 10906.4 401.312 -2 0 -8 -10 10906.4 401.312 1 -1 -8 11 1374.46 321.692 -2 0 8 -11 1374.46 321.692 1 1 8 -12 9060.36 419.028 -2 0 -8 12 9060.36 419.028 1 -1 8 13 844.556 345.850 -2 0 -8 -13 844.556 345.850 1 -1 8 14 3435.34 398.025 -2 0 -8 -14 3435.34 398.025 1 -1 -8 15 397.095 412.823 -2 0 8 -15 397.095 412.823 1 0 -8 16 4093.91 820.750 1 -1 -8 16 3749.40 601.728 -2 0 8 -16 3749.40 601.728 1 0 8 -17-120.844 567.146 1 1 -8 -17-104.438 943.021 -2 0 8 17-104.438 943.021 1 0 8 -18 981.313 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1193.66 797.353 1 7 4 -19 49.1280 796.362 1 5 4 19 595.461 533.953 -2 7 -4 -19 595.461 533.953 1 7 4 -18 85.2461 467.431 1 5 4 18 734.245 629.869 -2 7 -4 -18 734.245 629.869 1 7 4 -17 335.535 383.217 1 6 4 17 972.682 783.843 -2 7 -4 -17 972.682 783.843 1 7 4 -16 732.798 476.805 1 6 4 16 697.561 466.304 -2 7 -4 -16 697.561 466.304 1 -6 4 -15 1698.38 360.951 -2 -7 -4 15 1698.38 360.951 1 -6 4 -14 988.433 342.738 -2 -7 -4 14 988.433 342.738 1 -6 4 -13 2115.29 294.685 -2 -7 -4 13 2115.29 294.685 1 -6 4 -12 766.070 278.166 -2 -7 -4 12 766.070 278.166 1 -6 4 -11 1031.55 235.478 -2 -7 -4 11 1031.55 235.478 1 -6 4 -10 1788.80 227.670 -2 -7 -4 10 1788.80 227.670 1 6 4 9 135.791 203.297 -2 7 -4 -9 135.791 203.297 1 -7 4 8 118.299 208.331 1 6 4 8 408.811 220.119 -2 7 -4 -8 408.811 220.119 1 7 -4 -7 3419.87 161.736 1 6 4 7 4145.80 560.365 -2 7 -4 -7 4145.80 560.365 1 7 -4 -6 208.404 129.432 1 7 -4 -5 56.3824 132.165 1 7 -4 -4 3332.48 208.740 1 -7 -4 -4 3656.36 413.268 -2 -7 4 4 3656.36 413.268 1 -7 -4 3 2342.16 392.567 1 -7 -4 -3 2465.93 213.024 -2 -7 4 3 2465.93 213.024 1 7 -4 2 960.913 194.637 -2 7 4 -2 960.913 194.637 1 7 4 1 658.508 199.420 -2 7 -4 -1 658.508 199.420 1 7 -4 0 5473.13 203.582 -2 7 4 0 5473.13 203.582 1 7 -4 -1 1934.96 186.924 -2 7 4 1 1934.96 186.924 1 -7 -4 2 353.405 186.261 -2 -7 4 -2 353.405 186.261 1 7 -4 3 1112.33 262.523 1 -7 -4 3 1280.99 223.755 -2 -7 4 -3 1280.99 223.755 1 7 -4 4 3270.04 188.620 1 -7 -4 4 4021.28 400.687 -2 -7 4 -4 4021.28 400.687 1 -7 -4 -5 3179.87 143.673 1 -7 4 -6-13.1804 187.002 1 -7 -4 -7 707.207 217.691 1 -8 -4 7 624.583 975.944 -2 -7 4 -7 624.583 975.944 1 7 4 8 3265.63 955.414 1 8 4 -8 4018.63 306.863 -2 7 -4 8 4018.63 306.863 1 8 4 -9 1118.64 284.767 -2 7 -4 9 1118.64 284.767 1 8 4 -10 1180.87 314.687 -2 7 -4 10 1180.87 314.687 1 -8 -4 11 404.303 312.746 -2 -7 4 -11 404.303 312.746 1 8 -4 -12 2010.88 347.899 -2 7 4 12 2010.88 347.899 1 8 -4 -13 1172.68 359.570 -2 7 4 13 1172.68 359.570 1 8 -4 -14 791.796 394.275 -2 7 4 14 791.796 394.275 1 8 -4 -15 438.431 447.769 -2 7 4 15 438.431 447.769 1 -7 -4 -16 8.98845 922.289 1 -8 4 16 681.156 523.270 -2 -7 -4 -16 681.156 523.270 1 7 -4 17-69.2537 540.442 1 -8 4 17-264.862 733.868 -2 -7 -4 -17-264.862 733.868 1 -7 4 -18 251.224 694.477 1 -9 4 18 34.8096 681.214 -2 -7 -4 -18 34.8096 681.214 1 7 4 19 1266.75 1798.18 1 9 4 -19 2151.63 866.828 -2 7 -4 19 2151.63 866.828 1 5 -5 20 5452.51 1125.85 -2 7 5 -20 5452.51 1125.85 1 7 -5 -19 626.316 1137.35 1 5 -5 19 546.900 867.015 -2 7 5 -19 546.900 867.015 1 7 5 -18 2834.44 530.974 1 -5 -5 -18 4063.65 741.568 -2 -7 5 18 4063.65 741.568 1 7 5 -17 151.205 402.224 1 6 5 17 804.844 768.609 -2 7 -5 -17 804.844 768.609 1 -7 -5 16 3016.65 507.419 1 6 5 16 3127.77 523.951 -2 7 -5 -16 3127.77 523.951 1 -6 5 -15 499.178 401.692 -2 -7 -5 15 499.178 401.692 1 -6 5 -14 6698.27 426.470 -2 -7 -5 14 6698.27 426.470 1 -6 5 -13 730.997 332.043 -2 -7 -5 13 730.997 332.043 1 -6 5 -12 5891.68 369.922 -2 -7 -5 12 5891.68 369.922 1 -6 5 -11 737.599 275.803 -2 -7 -5 11 737.599 275.803 1 6 5 10 17122.2 409.921 -2 7 -5 -10 17122.2 409.921 1 6 5 9 2298.02 251.138 -2 7 -5 -9 2298.02 251.138 1 -7 5 8 20384.9 394.063 1 6 5 8 19735.6 349.158 -2 7 -5 -8 19735.6 349.158 1 7 -5 -7 1005.21 176.678 1 -6 -5 -7 882.372 600.652 -2 -7 5 7 882.372 600.652 1 7 -5 -6 18744.4 251.148 1 7 -5 -5 9017.89 212.607 1 -7 -5 4 18127.1 326.187 1 7 5 4 19784.9 451.139 -2 7 -5 -4 19784.9 451.139 1 -7 -5 3 2175.27 559.793 1 7 5 3 2092.19 216.987 -2 7 -5 -3 2092.19 216.987 1 -7 -5 -2 28045.1 338.032 -2 -7 5 2 28045.1 338.032 1 7 5 1 943.766 202.512 -2 7 -5 -1 943.766 202.512 1 7 -5 0 18261.0 281.533 -2 7 5 0 18261.0 281.533 1 7 -5 -1 1817.77 184.613 -2 7 5 1 1817.77 184.613 1 7 -5 -2 42202.0 366.397 -2 7 5 2 42202.0 366.397 1 7 -5 3 906.053 770.307 1 -7 5 3 1110.88 208.029 -2 -7 -5 -3 1110.88 208.029 1 -7 -5 -4 28857.6 394.273 1 -7 -5 4 29707.1 467.853 -2 -7 5 -4 29707.1 467.853 1 -7 5 -5 204.475 178.904 1 -7 5 5 610.993 934.833 -2 -7 -5 -5 610.993 934.833 1 7 -5 6 17100.7 315.642 1 -7 -5 -7 216.549 239.113 1 -8 -5 7 507.451 559.645 -2 -7 5 -7 507.451 559.645 1 -7 -5 -8 22944.5 1119.78 1 8 -5 -8 24126.5 422.915 -2 7 5 8 24126.5 422.915 1 8 -5 -9 3850.67 315.550 -2 7 5 9 3850.67 315.550 1 8 -5 -10 5291.02 371.044 -2 7 5 10 5291.02 371.044 1 8 -5 -11 1116.84 338.948 -2 7 5 11 1116.84 338.948 1 8 -5 -12 15892.2 561.561 -2 7 5 12 15892.2 561.561 1 8 -5 -13 641.785 403.696 -2 7 5 13 641.785 403.696 1 8 -5 -14 7924.25 506.525 -2 7 5 14 7924.25 506.525 1 -8 5 15 924.946 445.137 -2 -7 -5 -15 924.946 445.137 1 -7 -5 -16 6158.48 1042.37 1 -8 5 16 7757.77 605.197 -2 -7 -5 -16 7757.77 605.197 1 7 5 17 811.217 514.918 1 -8 5 17 781.656 862.813 -2 -7 -5 -17 781.656 862.813 1 7 5 18 2820.47 707.779 1 -9 -5 18 4832.94 1274.25 -2 -7 5 -18 4832.94 1274.25 1 7 5 19 290.667 1131.44 1 7 -6 -19 1377.94 1213.16 1 5 -6 19 2841.26 1426.56 -2 7 6 -19 2841.26 1426.56 1 -7 -6 18 190.809 787.523 1 -5 -6 -18 407.113 827.950 -2 -7 6 18 407.113 827.950 1 -7 -6 17 247.679 576.191 1 6 6 17 836.295 886.049 -2 7 -6 -17 836.295 886.049 1 -7 -6 16 544.987 661.960 1 6 6 16 2237.44 637.571 -2 7 -6 -16 2237.44 637.571 1 -6 6 -15 4155.81 450.881 -2 -7 -6 15 4155.81 450.881 1 -6 6 -14 1417.21 390.131 -2 -7 -6 14 1417.21 390.131 1 -6 6 -13 35.5574 336.544 -2 -7 -6 13 35.5574 336.544 1 6 6 12 3528.84 372.583 -2 7 -6 -12 3528.84 372.583 1 -6 -6 -11 495.347 325.164 -2 -7 6 11 495.347 325.164 1 6 6 10 5331.34 352.228 -2 7 -6 -10 5331.34 352.228 1 6 6 9 631.445 286.543 -2 7 -6 -9 631.445 286.543 1 7 -6 -8 57.4086 451.815 1 -6 6 -8 1800.75 262.117 -2 -7 -6 8 1800.75 262.117 1 7 -6 -7 44.1339 186.442 1 -6 -6 -7 330.544 607.453 -2 -7 6 7 330.544 607.453 1 7 -6 -6 377.381 165.003 1 -7 6 5 1753.98 180.290 1 -7 -6 -5 2283.20 925.129 -2 -7 6 5 2283.20 925.129 1 -7 6 4 362.593 231.451 1 7 6 4 733.927 370.134 -2 7 -6 -4 733.927 370.134 1 -7 -6 3 177.722 562.842 1 -7 -6 -3 269.713 261.036 -2 -7 6 3 269.713 261.036 1 7 6 2 280.827 244.423 -2 7 -6 -2 280.827 244.423 1 7 6 1 3035.67 257.669 -2 7 -6 -1 3035.67 257.669 1 7 -6 0 2854.43 256.487 -2 7 6 0 2854.43 256.487 1 -7 -6 1 3359.46 240.722 -2 -7 6 -1 3359.46 240.722 1 -7 -6 2 660.084 182.562 -2 -7 6 -2 660.084 182.562 1 7 -6 -3 127.220 201.077 -2 7 6 3 127.220 201.077 1 7 6 4 3680.63 236.836 1 -7 -6 4 3824.11 312.416 -2 -7 6 -4 3824.11 312.416 1 -7 6 -5 5695.76 217.057 1 -7 6 5 5619.61 1128.28 -2 -7 -6 -5 5619.61 1128.28 1 7 6 6 105.284 186.400 1 -7 -6 -7 303.244 239.494 1 8 -6 -7 556.403 441.611 -2 7 6 7 556.403 441.611 1 8 -6 -8 4059.04 302.502 -2 7 6 8 4059.04 302.502 1 8 -6 -9 544.643 304.631 -2 7 6 9 544.643 304.631 1 8 -6 -10 2696.69 352.001 -2 7 6 10 2696.69 352.001 1 8 6 -11 261.628 385.068 -2 7 -6 11 261.628 385.068 1 8 -6 -12 1369.64 409.368 -2 7 6 12 1369.64 409.368 1 8 -6 -13 334.412 430.992 -2 7 6 13 334.412 430.992 1 8 -6 -14 1547.79 494.047 -2 7 6 14 1547.79 494.047 1 -8 6 15 257.825 510.546 -2 -7 -6 -15 257.825 510.546 1 -7 -6 -16 237.776 1625.17 1 -8 6 16 1753.40 533.967 -2 -7 -6 -16 1753.40 533.967 1 -7 -6 -17-175.037 766.484 1 -8 6 17 407.589 692.892 -2 -7 -6 -17 407.589 692.892 1 9 -6 -18-294.620 1480.09 -2 7 6 18-294.620 1480.09 1 7 -7 -18 2564.08 1200.42 1 -7 -7 17-69.1531 543.487 1 6 7 17-142.275 1299.73 -2 7 -7 -17-142.275 1299.73 1 -7 -7 16 8129.20 1194.98 1 6 7 16 9270.59 718.669 -2 7 -7 -16 9270.59 718.669 1 -6 7 -15 414.643 510.829 -2 -7 -7 15 414.643 510.829 1 -6 7 -14 8779.69 540.601 -2 -7 -7 14 8779.69 540.601 1 6 7 13 104.108 389.945 -2 7 -7 -13 104.108 389.945 1 6 7 12 10953.1 492.526 -2 7 -7 -12 10953.1 492.526 1 6 7 11 260.718 327.464 -2 7 -7 -11 260.718 327.464 1 -6 -7 -10 11135.3 448.562 -2 -7 7 10 11135.3 448.562 1 6 7 9 459.744 337.949 -2 7 -7 -9 459.744 337.949 1 7 -7 -8 4470.28 461.430 1 -6 7 -8 4304.82 382.446 -2 -7 -7 8 4304.82 382.446 1 7 -7 -7 533.648 260.212 1 6 7 7 974.815 469.708 -2 7 -7 -7 974.815 469.708 1 7 -7 -6 40687.1 407.249 1 7 -7 -5 108.319 178.361 1 -7 -7 4 17632.1 491.313 1 7 7 4 19481.5 422.748 -2 7 -7 -4 19481.5 422.748 1 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572.995 1 -8 7 15 723.534 573.575 -2 -7 -7 -15 723.534 573.575 1 -7 -7 -16 5741.69 1880.61 1 -8 7 16 8398.09 671.864 -2 -7 -7 -16 8398.09 671.864 1 7 -7 17-124.894 983.423 1 7 -8 -17 137.777 1152.76 1 -7 -8 16 69.2224 634.925 1 6 8 16 813.463 821.315 -2 7 -8 -16 813.463 821.315 1 -6 8 -15 938.549 559.640 -2 -7 -8 15 938.549 559.640 1 6 8 14 378.625 500.159 -2 7 -8 -14 378.625 500.159 1 6 8 13 296.930 446.251 -2 7 -8 -13 296.930 446.251 1 6 8 12 325.483 385.598 -2 7 -8 -12 325.483 385.598 1 6 8 11 216.556 335.627 -2 7 -8 -11 216.556 335.627 1 6 8 10 1240.50 400.008 -2 7 -8 -10 1240.50 400.008 1 6 8 9 2344.12 384.019 -2 7 -8 -9 2344.12 384.019 1 7 -8 -8 778.737 749.933 1 -6 -8 -8 1484.24 372.139 -2 -7 8 8 1484.24 372.139 1 -7 8 7 175.651 407.081 1 6 8 7 414.936 423.029 -2 7 -8 -7 414.936 423.029 1 7 -8 -6 41.5360 232.974 1 -6 -8 -6 1110.27 772.619 -2 -7 8 6 1110.27 772.619 1 7 -8 -5 638.603 227.475 1 7 8 5 288.353 977.324 -2 7 -8 -5 288.353 977.324 1 -7 8 4 189.778 363.270 1 7 8 4 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437.708 461.751 1 -8 5 -14 11818.6 530.189 -2 -9 -5 14 11818.6 530.189 1 -8 5 -13 186.161 408.448 -2 -9 -5 13 186.161 408.448 1 -8 5 -12 6755.34 439.836 -2 -9 -5 12 6755.34 439.836 1 -8 5 -11 3491.81 395.132 -2 -9 -5 11 3491.81 395.132 1 -8 5 -10 11254.9 421.549 -2 -9 -5 10 11254.9 421.549 1 -8 5 -9 567.198 289.395 -2 -9 -5 9 567.198 289.395 1 8 5 8 14794.6 372.045 -2 9 -5 -8 14794.6 372.045 1 9 -5 -7 7529.13 287.214 1 -8 -5 -7 7733.07 747.100 -2 -9 5 7 7733.07 747.100 1 9 -5 -6 20837.6 308.052 1 9 -5 -5 100.742 185.759 1 9 -5 -4 13116.7 458.429 1 -9 -5 -4 14719.7 410.860 -2 -9 5 4 14719.7 410.860 1 9 5 3 894.493 267.322 -2 9 -5 -3 894.493 267.322 1 9 5 2 20872.2 387.701 -2 9 -5 -2 20872.2 387.701 1 9 5 1 1630.94 278.128 -2 9 -5 -1 1630.94 278.128 1 9 5 0 5374.85 307.939 -2 9 -5 0 5374.85 307.939 1 9 -5 -1 3892.65 294.977 -2 9 5 1 3892.65 294.977 1 9 -5 -2 12127.2 328.510 -2 9 5 2 12127.2 328.510 1 9 -5 -3 2006.38 267.309 -2 9 5 3 2006.38 267.309 1 -9 -5 -4 11452.3 435.265 1 -9 -5 4 12533.7 442.186 -2 -9 5 -4 12533.7 442.186 1 -9 5 -5 1950.03 221.680 1 -9 5 -6 5792.71 265.522 1 -9 -5 -7 473.428 291.234 1 -10 -5 7 502.139 692.001 -2 -9 5 -7 502.139 692.001 1 -10 -5 8 9886.10 448.255 -2 -9 5 -8 9886.10 448.255 1 -10 -5 9 364.665 393.037 -2 -9 5 -9 364.665 393.037 1 -10 -5 10 1336.97 405.523 -2 -9 5 -10 1336.97 405.523 1 -10 -5 11 269.185 392.846 -2 -9 5 -11 269.185 392.846 1 10 -5 -12 3149.21 482.320 -2 9 5 12 3149.21 482.320 1 10 -5 -13 689.645 473.143 -2 9 5 13 689.645 473.143 1 10 -5 -14 1784.33 513.005 -2 9 5 14 1784.33 513.005 1 10 5 -15 503.436 537.458 -2 9 -5 15 503.436 537.458 1 9 -5 16 1664.76 1412.81 1 10 5 -16 3092.55 676.864 -2 9 -5 16 3092.55 676.864 1 -9 5 -17 774.787 1145.41 1 10 -5 -17 956.102 1998.62 -2 9 5 17 956.102 1998.62 1 9 -6 -17 3368.06 861.203 1 -9 -6 16 379.795 947.875 1 8 6 16 943.109 603.604 -2 9 -6 -16 943.109 603.604 1 -8 6 -15 658.953 506.045 -2 -9 -6 15 658.953 506.045 1 -8 6 -14 470.302 479.959 -2 -9 -6 14 470.302 479.959 1 -8 6 -13 2094.69 435.951 -2 -9 -6 13 2094.69 435.951 1 -8 6 -12 689.340 401.099 -2 -9 -6 12 689.340 401.099 1 -8 6 -11 1253.09 373.351 -2 -9 -6 11 1253.09 373.351 1 8 6 10 1790.04 366.701 -2 9 -6 -10 1790.04 366.701 1 8 6 9 2740.39 362.606 -2 9 -6 -9 2740.39 362.606 1 9 -6 -8 199.463 694.896 1 -8 6 -8 1541.98 386.705 -2 -9 -6 8 1541.98 386.705 1 9 -6 -7 999.396 322.575 1 -8 -6 -7 1537.09 567.482 -2 -9 6 7 1537.09 567.482 1 -9 6 6 582.003 215.179 1 9 -6 -5 4462.00 238.798 1 -9 -6 4 445.075 370.070 1 9 6 4 487.181 386.425 -2 9 -6 -4 487.181 386.425 1 9 6 3 371.792 300.866 -2 9 -6 -3 371.792 300.866 1 9 6 2 2131.76 289.008 -2 9 -6 -2 2131.76 289.008 1 9 6 1 110.854 282.845 -2 9 -6 -1 110.854 282.845 1 9 6 0 632.216 270.173 -2 9 -6 0 632.216 270.173 1 9 -6 -1 705.745 290.730 -2 9 6 1 705.745 290.730 1 9 -6 -2 1588.47 304.824 -2 9 6 2 1588.47 304.824 1 9 -6 -3 2142.09 315.030 -2 9 6 3 2142.09 315.030 1 9 6 4 652.182 343.762 1 -9 -6 4 631.182 422.082 -2 -9 6 -4 631.182 422.082 1 -9 6 -5 771.265 228.025 1 -9 6 5 2523.57 1169.67 -2 -9 -6 -5 2523.57 1169.67 1 -9 6 -6 113.734 240.725 1 9 6 7 1326.32 343.043 1 -10 -6 7 1700.75 636.819 -2 -9 6 -7 1700.75 636.819 1 -10 -6 8 1091.01 401.750 -2 -9 6 -8 1091.01 401.750 1 -10 -6 9 1465.34 400.861 -2 -9 6 -9 1465.34 400.861 1 10 -6 -10 1941.04 403.013 -2 9 6 10 1941.04 403.013 1 10 -6 -11 841.761 438.554 -2 9 6 11 841.761 438.554 1 10 -6 -12 921.467 460.238 -2 9 6 12 921.467 460.238 1 10 -6 -13 1103.45 507.419 -2 9 6 13 1103.45 507.419 1 10 -6 -14 719.412 523.079 -2 9 6 14 719.412 523.079 1 10 -6 -15 731.590 584.404 -2 9 6 15 731.590 584.404 1 10 -6 -16 369.689 918.304 -2 9 6 16 369.689 918.304 1 10 -6 -17 1453.43 2165.02 -2 9 6 17 1453.43 2165.02 1 8 7 16 3863.32 2499.94 -2 9 -7 -16 3863.32 2499.94 1 -8 7 -15 304.842 577.651 -2 -9 -7 15 304.842 577.651 1 -8 7 -14 9028.17 608.559 -2 -9 -7 14 9028.17 608.559 1 -8 7 -13 477.622 472.012 -2 -9 -7 13 477.622 472.012 1 -8 7 -12 11189.5 561.350 -2 -9 -7 12 11189.5 561.350 1 8 7 11 394.252 400.292 -2 9 -7 -11 394.252 400.292 1 8 7 10 19747.5 579.347 -2 9 -7 -10 19747.5 579.347 1 8 7 9 731.114 380.778 -2 9 -7 -9 731.114 380.778 1 9 -7 -8 2014.69 844.262 1 -8 7 -8 1775.77 407.282 -2 -9 -7 8 1775.77 407.282 1 -9 7 7 104.449 470.072 1 8 7 7 644.068 485.746 -2 9 -7 -7 644.068 485.746 1 9 -7 -6 13763.4 358.236 1 -8 -7 -6 13292.5 1145.49 -2 -9 7 6 13292.5 1145.49 1 9 -7 -5 72.2634 239.053 1 9 7 5 775.476 1144.27 -2 9 -7 -5 775.476 1144.27 1 -9 -7 4 3609.55 862.799 1 9 7 4 3645.61 350.119 -2 9 -7 -4 3645.61 350.119 1 9 7 3 454.127 307.180 -2 9 -7 -3 454.127 307.180 1 -9 -7 2 13990.3 1079.37 1 9 7 2 12774.9 410.967 -2 9 -7 -2 12774.9 410.967 1 9 7 1 1042.07 311.260 -2 9 -7 -1 1042.07 311.260 1 9 7 0 13335.9 436.221 -2 9 -7 0 13335.9 436.221 1 9 7 -1 571.206 335.999 -2 9 -7 1 571.206 335.999 1 9 -7 -2 4930.25 352.336 -2 9 7 2 4930.25 352.336 1 9 7 -3 281.378 309.828 -2 9 -7 3 281.378 309.828 1 9 7 4 1122.64 451.851 1 -9 -7 4 1620.68 380.403 -2 -9 7 -4 1620.68 380.403 1 9 7 5 68.3834 276.501 1 -9 -7 5 449.317 1002.77 -2 -9 7 -5 449.317 1002.77 1 9 7 6 2714.83 277.744 1 9 7 7 421.828 387.437 1 10 -7 -7 583.270 592.675 -2 9 7 7 583.270 592.675 1 -9 7 -8 1241.03 793.035 1 10 -7 -8 1228.05 407.308 -2 9 7 8 1228.05 407.308 1 10 -7 -9 571.051 427.091 -2 9 7 9 571.051 427.091 1 10 -7 -10 2626.94 485.873 -2 9 7 10 2626.94 485.873 1 10 -7 -11 386.049 446.986 -2 9 7 11 386.049 446.986 1 10 -7 -12 5443.26 584.601 -2 9 7 12 5443.26 584.601 1 10 -7 -13 417.214 546.549 -2 9 7 13 417.214 546.549 1 10 -7 -14 575.985 653.504 -2 9 7 14 575.985 653.504 1 10 -7 -15 333.699 811.377 -2 9 7 15 333.699 811.377 1 -10 -7 16 2540.08 1147.94 -2 -9 7 -16 2540.08 1147.94 1 9 -8 -15-845.156 2051.21 1 -8 -8 -15 47.0699 1778.95 -2 -9 8 15 47.0699 1778.95 1 8 8 14 504.261 753.388 -2 9 -8 -14 504.261 753.388 1 -8 8 -13 233.650 524.417 -2 -9 -8 13 233.650 524.417 1 8 8 12 357.702 430.118 -2 9 -8 -12 357.702 430.118 1 8 8 11 2244.56 467.944 -2 9 -8 -11 2244.56 467.944 1 8 8 10 2431.54 472.010 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3492.48 1692.36 -2 -9 8 -6 3492.48 1692.36 1 9 8 7 27.2471 393.430 1 -10 -8 7 461.439 788.262 -2 -9 8 -7 461.439 788.262 1 -10 -8 8 1347.13 507.295 -2 -9 8 -8 1347.13 507.295 1 10 -8 -9 1267.45 470.874 -2 9 8 9 1267.45 470.874 1 10 -8 -10 1930.03 523.675 -2 9 8 10 1930.03 523.675 1 10 -8 -11 958.832 524.732 -2 9 8 11 958.832 524.732 1 10 -8 -12 2942.00 603.489 -2 9 8 12 2942.00 603.489 1 10 -8 -13 675.983 878.832 -2 9 8 13 675.983 878.832 1 10 -8 -14 3149.08 1006.30 -2 9 8 14 3149.08 1006.30 1 -8 -9 -14 2282.26 1827.55 -2 -9 9 14 2282.26 1827.55 1 8 9 13 74.5080 844.570 -2 9 -9 -13 74.5080 844.570 1 8 9 12 1000.83 517.126 -2 9 -9 -12 1000.83 517.126 1 -8 -9 -11 689.558 486.951 -2 -9 9 11 689.558 486.951 1 -8 -9 -10 935.895 473.300 -2 -9 9 10 935.895 473.300 1 8 9 9 900.686 471.903 -2 9 -9 -9 900.686 471.903 1 8 9 8 1328.39 448.579 -2 9 -9 -8 1328.39 448.579 1 9 -9 -7 1083.22 612.020 1 -8 -9 -7 1234.59 551.815 -2 -9 9 7 1234.59 551.815 1 9 -9 -6 1148.96 402.053 1 -8 -9 -6 1080.60 971.013 -2 -9 9 6 1080.60 971.013 1 -9 -9 5 463.460 399.559 1 -9 -9 -5 212.688 1169.32 -2 -9 9 5 212.688 1169.32 1 -9 -9 4 680.024 659.138 1 -9 -9 -4 1993.61 563.360 -2 -9 9 4 1993.61 563.360 1 -9 -9 -3 1505.05 446.440 -2 -9 9 3 1505.05 446.440 1 -9 -9 -2 10601.5 496.010 -2 -9 9 2 10601.5 496.010 1 -9 -9 -1 601.275 381.402 -2 -9 9 1 601.275 381.402 1 -9 -9 0 1856.84 409.974 -2 -9 9 0 1856.84 409.974 1 -9 -9 1 3372.76 432.210 -2 -9 9 -1 3372.76 432.210 1 -9 -9 2 13709.0 524.314 -2 -9 9 -2 13709.0 524.314 1 9 -9 -3 1123.89 394.624 -2 9 9 3 1123.89 394.624 1 9 9 4 6775.61 947.275 1 9 9 -4 7922.89 473.974 -2 9 -9 4 7922.89 473.974 1 9 9 5 273.052 341.666 1 -9 -9 5 1101.33 771.626 -2 -9 9 -5 1101.33 771.626 1 9 9 6 4973.99 392.438 1 -10 -9 6 5726.34 1399.50 -2 -9 9 -6 5726.34 1399.50 1 9 9 7-45.1535 532.635 1 -10 -9 7 616.020 780.753 -2 -9 9 -7 616.020 780.753 1 10 -9 -8 12699.5 668.171 -2 9 9 8 12699.5 668.171 1 -10 -9 9 658.631 587.341 -2 -9 9 -9 658.631 587.341 1 -10 -9 10 6118.14 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880.980 1 -8 -11 -6 12730.4 944.416 -2 -9 11 6 12730.4 944.416 1 -9 -11 5 2110.54 698.198 1 -9 -11 -5 2511.44 859.423 -2 -9 11 5 2511.44 859.423 1 -9 -11 4 7711.69 1317.65 1 -9 -11 -4 8742.27 741.096 -2 -9 11 4 8742.27 741.096 1 -9 -11 -3 611.690 596.472 -2 -9 11 3 611.690 596.472 1 -9 -11 -2 3575.36 619.508 -2 -9 11 2 3575.36 619.508 1 -9 -11 -1 2180.10 598.066 -2 -9 11 1 2180.10 598.066 1 -9 -11 0 7141.27 632.428 -2 -9 11 0 7141.27 632.428 1 -9 -11 1 571.514 524.008 -2 -9 11 -1 571.514 524.008 1 -9 -11 2 4437.59 600.999 -2 -9 11 -2 4437.59 600.999 1 -9 -11 3 900.761 546.570 -2 -9 11 -3 900.761 546.570 1 9 11 4 4971.86 1280.09 1 -9 -11 4 6074.27 636.555 -2 -9 11 -4 6074.27 636.555 1 9 11 5-78.9857 631.143 1 -9 -11 5-90.4129 757.998 -2 -9 11 -5-90.4129 757.998 1 9 11 6 10237.1 626.624 1 -10 -11 6 10246.1 1664.82 -2 -9 11 -6 10246.1 1664.82 1 9 11 7 275.377 893.184 1 10 -11 -7 371.976 2074.23 -2 9 11 7 371.976 2074.23 1 -9 11 -8 288.028 1457.64 1 -10 11 8 1991.26 1596.44 -2 -9 -11 -8 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908.602 -2 13 -5 11 651.078 908.602 1 14 -5 -12 5261.34 2904.28 -2 13 5 12 5261.34 2904.28 1 -13 -6 14 670.356 1902.05 1 -12 6 -13 1035.21 2419.42 -2 -13 -6 13 1035.21 2419.42 1 12 6 12 875.879 880.756 -2 13 -6 -12 875.879 880.756 1 12 6 11 2234.70 860.708 -2 13 -6 -11 2234.70 860.708 1 -12 6 -10 684.375 566.020 -2 -13 -6 10 684.375 566.020 1 -12 6 -9 280.925 572.200 -2 -13 -6 9 280.925 572.200 1 -12 6 -8 1165.80 541.148 -2 -13 -6 8 1165.80 541.148 1 -13 -6 7 1649.39 622.312 1 12 6 7 1907.47 737.982 -2 13 -6 -7 1907.47 737.982 1 -13 -6 6 127.138 365.721 1 -13 -6 5 80.8167 366.372 1 -13 -6 4 282.293 659.620 1 13 6 4 705.087 582.313 -2 13 -6 -4 705.087 582.313 1 -13 6 -3 177.742 496.133 -2 -13 -6 3 177.742 496.133 1 -13 6 -2 746.979 493.661 -2 -13 -6 2 746.979 493.661 1 -13 6 -1 271.656 459.510 -2 -13 -6 1 271.656 459.510 1 -13 6 0 448.270 432.631 -2 -13 -6 0 448.270 432.631 1 -13 6 1 585.620 461.455 -2 -13 -6 -1 585.620 461.455 1 13 6 -2 210.646 446.376 -2 13 -6 2 210.646 446.376 1 13 6 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-11 455.045 2078.91 -2 -15 4 11 455.045 2078.91 1 -14 -4 -10 1461.63 1977.32 -2 -15 4 10 1461.63 1977.32 1 -14 4 -9 413.939 801.508 -2 -15 -4 9 413.939 801.508 1 -14 4 -8 1036.81 595.219 -2 -15 -4 8 1036.81 595.219 1 -15 -4 7 18.4674 518.236 1 14 -4 7-401.166 1078.71 -2 15 4 -7-401.166 1078.71 1 -15 -4 6 16.4789 434.887 1 -15 -4 5 116.846 373.153 1 -15 -4 4 422.460 522.364 1 -15 -4 -4 1010.58 644.949 -2 -15 4 4 1010.58 644.949 1 -15 4 -3 967.080 468.163 -2 -15 -4 3 967.080 468.163 1 -15 -4 2 260.655 933.172 1 -15 -4 -2 741.853 510.903 -2 -15 4 2 741.853 510.903 1 -15 -4 -1 532.337 510.376 -2 -15 4 1 532.337 510.376 1 -15 -4 0 854.940 450.272 -2 -15 4 0 854.940 450.272 1 -15 -4 1 678.553 487.604 -2 -15 4 -1 678.553 487.604 1 -15 -4 2 415.129 505.330 -2 -15 4 -2 415.129 505.330 1 15 4 -3 1543.91 502.362 -2 15 -4 3 1543.91 502.362 1 -15 -4 -4 1093.86 634.509 1 15 -4 -4 1805.62 648.273 -2 15 4 4 1805.62 648.273 1 -15 4 -5 505.751 410.514 1 15 4 6 740.946 647.114 1 15 4 7 379.341 827.494 1 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5 7 539.003 2661.21 1 15 5 8 4812.91 1482.21 1 -14 -6 -9 20.2502 2432.30 -2 -15 6 9 20.2502 2432.30 1 14 6 8 1541.38 1212.39 -2 15 -6 -8 1541.38 1212.39 1 -15 -6 7-521.235 1622.36 1 14 6 7 181.255 1075.86 -2 15 -6 -7 181.255 1075.86 1 -15 -6 6 219.602 658.480 1 -15 -6 5 169.160 544.780 1 -15 -6 4 594.439 866.248 1 15 6 4 135.509 936.723 -2 15 -6 -4 135.509 936.723 1 -15 6 3 686.451 1920.88 1 -15 6 -3 2326.48 730.589 -2 -15 -6 3 2326.48 730.589 1 -15 6 2 269.168 1916.20 1 -15 6 -2 889.470 684.163 -2 -15 -6 2 889.470 684.163 1 15 6 -1 309.780 1795.17 1 -15 -6 -1 387.427 788.844 -2 -15 6 1 387.427 788.844 1 -15 -6 0 349.481 648.248 -2 -15 6 0 349.481 648.248 1 -15 -6 1 926.418 647.775 -2 -15 6 -1 926.418 647.775 1 -15 -6 2 30.7853 988.650 -2 -15 6 -2 30.7853 988.650 1 -15 -6 3 86.2250 1223.75 -2 -15 6 -3 86.2250 1223.75 1 15 6 -4 41.4917 1422.09 -2 15 -6 4 41.4917 1422.09 1 -14 7 -7-309.507 2598.94 -2 -15 -7 7-309.507 2598.94 1 -15 7 6 10434.9 1669.85 1 -15 7 5 1086.65 1061.70 1 -15 -7 4 8751.18 1087.28 1 15 7 -3 573.197 1098.15 1 -15 7 -3 649.289 1170.55 -2 -15 -7 3 649.289 1170.55 1 -15 7 -2 8669.31 1090.82 -2 -15 -7 2 8669.31 1090.82 1 -15 -7 1-35.2791 1271.66 1 15 7 1-195.731 1213.41 -2 15 -7 -1-195.731 1213.41 1 -15 -7 0 2078.40 1085.58 -2 -15 7 0 2078.40 1085.58 1 -15 -7 1-135.105 1156.74 -2 -15 7 -1-135.105 1156.74 1 -15 -7 2 3438.33 1760.71 -2 -15 7 -2 3438.33 1760.71 1 15 7 -3-444.104 2483.13 -2 15 -7 3-444.104 2483.13 1 15 8 -1-251.010 1819.62 1 -16 0 10 4586.48 1034.18 1 -16 0 8 7071.24 954.860 1 -16 0 6 10675.0 663.134 1 -16 0 4 9140.02 1073.36 1 16 0 4 10070.3 1034.42 -2 16 0 -4 10070.3 1034.42 1 -16 0 -2 8662.25 739.301 -2 -16 0 2 8662.25 739.301 1 -16 0 0 8672.51 769.209 -2 -16 0 0 8672.51 769.209 1 -16 0 2 2358.93 716.396 -2 -16 0 -2 2358.93 716.396 1 -16 0 -4 2621.02 968.434 1 16 0 -4 3471.56 1031.70 -2 16 0 4 3471.56 1031.70 1 -16 0 -6 4884.52 1097.46 1 -16 0 -8 442.502 1473.87 1 15 1 11 108.415 2505.51 -2 16 -1 -11 108.415 2505.51 1 -15 -1 -10 1089.68 927.150 -2 -16 1 10 1089.68 927.150 1 -15 1 -9 1253.87 700.299 -2 -16 -1 9 1253.87 700.299 1 -15 1 -8 1130.51 633.787 -2 -16 -1 8 1130.51 633.787 1 -16 -1 7 414.665 479.571 1 -15 -1 -7 695.534 1106.89 -2 -16 1 7 695.534 1106.89 1 -16 -1 6 294.766 365.881 1 -16 -1 5 750.832 383.433 1 -16 -1 4 313.666 546.322 1 16 1 4 621.712 686.430 -2 16 -1 -4 621.712 686.430 1 -16 1 -3 769.724 476.411 -2 -16 -1 3 769.724 476.411 1 -16 1 -2 258.040 461.158 -2 -16 -1 2 258.040 461.158 1 -16 1 -1 672.491 454.224 -2 -16 -1 1 672.491 454.224 1 -16 1 0 1190.38 455.125 -2 -16 -1 0 1190.38 455.125 1 -16 1 1 632.257 469.024 -2 -16 -1 -1 632.257 469.024 1 -16 1 2 591.999 496.054 -2 -16 -1 -2 591.999 496.054 1 16 -1 -3 1012.52 469.704 -2 16 1 3 1012.52 469.704 1 -16 1 -4 189.575 627.534 1 16 -1 -4 68.5781 936.888 -2 16 1 4 68.5781 936.888 1 16 1 5 275.450 564.342 1 -16 -1 -6 1142.07 719.514 1 -16 -1 -7-210.456 973.098 1 -15 -2 -10 1853.01 1250.58 -2 -16 2 10 1853.01 1250.58 1 -15 -2 -9 1312.05 907.190 -2 -16 2 9 1312.05 907.190 1 -15 2 -8 4456.42 894.133 -2 -16 -2 8 4456.42 894.133 1 -16 -2 7 109.080 535.764 1 -15 -2 -7 566.371 1649.92 -2 -16 2 7 566.371 1649.92 1 -16 -2 6 803.312 431.845 1 -16 -2 5 694.198 418.933 1 -16 -2 4 3451.78 757.885 1 16 2 4 4656.64 754.104 -2 16 -2 -4 4656.64 754.104 1 -16 2 -3 795.473 533.963 -2 -16 -2 3 795.473 533.963 1 -16 2 -2 3876.03 513.310 -2 -16 -2 2 3876.03 513.310 1 -16 2 -1 1548.84 507.457 -2 -16 -2 1 1548.84 507.457 1 -16 -2 0 1785.59 483.026 -2 -16 2 0 1785.59 483.026 1 -16 -2 1 856.598 450.866 -2 -16 2 -1 856.598 450.866 1 -16 -2 2 6437.84 562.388 -2 -16 2 -2 6437.84 562.388 1 -16 -2 3 772.833 556.880 -2 -16 2 -3 772.833 556.880 1 -16 -2 -4 3086.27 974.687 1 16 -2 -4 3809.25 1113.79 -2 16 2 4 3809.25 1113.79 1 16 2 5 293.406 639.175 1 16 -2 6 4265.81 1866.60 1 -15 -3 -10 1004.81 1949.64 -2 -16 3 10 1004.81 1949.64 1 15 -3 9 1098.03 1596.73 -2 16 3 -9 1098.03 1596.73 1 -15 3 -8-434.102 980.825 -2 -16 -3 8-434.102 980.825 1 -16 -3 7 1033.39 807.560 1 -15 -3 -7 1338.29 1667.82 -2 -16 3 7 1338.29 1667.82 1 -16 -3 6 200.840 497.739 1 -16 3 5 285.364 428.908 1 -16 -3 4 301.808 724.832 1 -16 -3 -4 1175.49 735.244 -2 -16 3 4 1175.49 735.244 1 16 3 -3 373.301 853.889 1 -16 -3 -3-16.0898 600.937 -2 -16 3 3-16.0898 600.937 1 -16 -3 -2 405.450 568.175 -2 -16 3 2 405.450 568.175 1 -16 -3 -1 308.961 520.957 -2 -16 3 1 308.961 520.957 1 -16 -3 0 233.191 457.367 -2 -16 3 0 233.191 457.367 1 -16 -3 1 270.322 513.755 -2 -16 3 -1 270.322 513.755 1 -16 -3 2 376.342 665.916 -2 -16 3 -2 376.342 665.916 1 -16 -3 3 16.4474 816.663 -2 -16 3 -3 16.4474 816.663 1 -16 -3 -4 363.447 824.778 1 16 -3 -4 1377.07 1462.93 -2 16 3 4 1377.07 1462.93 1 16 3 5-190.989 763.690 1 16 3 6 1006.41 1884.49 1 -15 -4 -8 2804.57 2408.44 -2 -16 4 8 2804.57 2408.44 1 -16 -4 7 1351.88 849.830 1 -15 -4 -7 2114.12 1708.15 -2 -16 4 7 2114.12 1708.15 1 -16 -4 6 2312.82 697.539 1 -16 -4 5-60.7857 550.893 1 -16 4 4 2208.19 1179.29 1 16 4 4 2474.00 981.704 -2 16 -4 -4 2474.00 981.704 1 -16 -4 -3 1499.02 715.611 -2 -16 4 3 1499.02 715.611 1 -16 -4 2 1760.62 1648.77 1 -16 -4 -2 2082.04 717.420 -2 -16 4 2 2082.04 717.420 1 -16 4 1 780.350 1558.79 1 -16 -4 -1 1054.02 813.952 -2 -16 4 1 1054.02 813.952 1 -16 -4 0 5841.32 850.404 -2 -16 4 0 5841.32 850.404 1 -16 -4 1 57.6721 1542.79 -2 -16 4 -1 57.6721 1542.79 1 -16 -4 2 4116.28 1119.37 -2 -16 4 -2 4116.28 1119.37 1 16 -4 -3 363.548 1063.29 -2 16 4 3 363.548 1063.29 1 16 -4 4 6642.23 2037.78 1 16 -4 -4 8465.14 1352.61 -2 16 4 4 8465.14 1352.61 1 16 4 5 212.666 988.737 1 16 4 6 5790.77 2111.26 1 -16 -5 6-119.563 777.006 1 -16 -5 5-61.4680 752.410 1 -16 -5 4 361.140 741.946 1 16 -5 4 462.085 1499.01 -2 16 5 -4 462.085 1499.01 1 16 -5 3-43.6311 1089.57 -2 16 5 -3-43.6311 1089.57 1 -16 -5 -2 688.154 921.232 -2 -16 5 2 688.154 921.232 1 -16 -5 -1 256.674 1104.70 -2 -16 5 1 256.674 1104.70 1 -16 -5 0-350.867 1090.45 -2 -16 5 0-350.867 1090.45 1 -16 -5 1-475.532 1526.36 -2 -16 5 -1-475.532 1526.36 1 -16 -5 2 62.2198 1455.25 -2 -16 5 -2 62.2198 1455.25 1 -16 -5 3 457.300 1485.25 -2 -16 5 -3 457.300 1485.25 1 -16 -5 4 193.279 2099.07 -2 -16 5 -4 193.279 2099.07 1 -16 -6 4 7986.33 986.356 1 16 6 -3 112.559 933.747 1 16 6 -2 5218.06 2042.16 1 -16 -6 -1 1332.51 1132.96 -2 -16 6 1 1332.51 1132.96 1 -16 -6 0 3032.87 1147.74 -2 -16 6 0 3032.87 1147.74 1 -17 0 7 901.706 1520.04 1 -17 0 5 200.322 930.535 1 17 0 -3 14.9645 1645.45 1 -17 0 -3 708.533 1180.15 -2 -17 0 3 708.533 1180.15 1 17 0 -1 275.109 1600.31 1 -17 0 -1 404.892 1129.82 -2 -17 0 1 404.892 1129.82 1 -17 0 1 243.476 1323.72 -2 -17 0 -1 243.476 1323.72 1 -17 0 3 675.485 1201.41 -2 -17 0 -3 675.485 1201.41 1 -17 0 -5 372.275 1277.50 1 -17 1 6 1153.39 1241.31 1 -17 -1 5 153.078 805.473 1 -17 -1 4 3985.00 765.935 1 -17 1 3-273.516 1498.56 1 -17 1 -3 957.630 1053.73 -2 -17 -1 3 957.630 1053.73 1 -17 1 -2 2021.52 939.608 -2 -17 -1 2 2021.52 939.608 1 -17 1 -1 1124.54 914.352 -2 -17 -1 1 1124.54 914.352 1 -17 1 0 2170.17 1163.82 -2 -17 -1 0 2170.17 1163.82 1 -17 1 1 412.036 1205.22 -2 -17 -1 -1 412.036 1205.22 1 -17 1 2 1736.50 1017.12 -2 -17 -1 -2 1736.50 1017.12 1 -17 1 3-541.766 1048.12 -2 -17 -1 -3-541.766 1048.12 1 17 -2 -6 657.844 1175.15 1 17 -2 -5 476.042 907.095 1 17 -2 -4 666.916 768.751 1 17 -2 -3-3.61514 1103.27 1 17 2 3 618.209 1485.09 -2 17 -2 -3 618.209 1485.09 1 17 -2 -2 58.8426 1061.73 1 17 2 2 382.576 1187.19 -2 17 -2 -2 382.576 1187.19 1 17 2 1 551.593 1158.60 -2 17 -2 -1 551.593 1158.60 1 17 -2 0 1951.27 2087.34 -2 17 2 0 1951.27 2087.34 1 17 -2 -1-111.820 2131.67 -2 17 2 1-111.820 2131.67 1 17 -2 -2 1503.20 1463.02 -2 17 2 2 1503.20 1463.02 1 17 2 -3 1052.28 1447.57 -2 17 -2 3 1052.28 1447.57 1 17 -3 -5-167.149 1571.55 1 17 -3 -4 4113.68 1137.01 1 17 -3 -3-100.862 694.427 1 -17 3 2 5724.86 1288.19 1 17 3 2 6367.32 1335.73 -2 17 -3 -2 6367.32 1335.73 1 17 3 1 240.574 1138.81 -2 17 -3 -1 240.574 1138.81 1 -17 -3 0 6303.63 1603.94 -2 -17 3 0 6303.63 1603.94 1 17 -3 -1 853.679 2145.51 -2 17 3 1 853.679 2145.51 1 17 -3 -2 11711.1 1805.40 -2 17 3 2 11711.1 1805.40 1 17 3 -3 2126.22 2066.67 -2 17 -3 3 2126.22 2066.67 1 -17 4 3 142.006 1263.50 1 17 -4 -2 1095.19 971.219 1 17 4 1 173.150 1557.24 -2 17 -4 -1 173.150 1557.24 1 ; _shelx_hkl_checksum 50174 _shelx_res_file ; TITL Sven_5 in P2(1)/n shelx.res created by SHELXL-2019/3 at 19:36:08 on 01-Feb-2024 CELL 0.71073 12.352943 10.423331 16.463479 90.0000 93.4532 90.0000 ZERR 4.00 0.0004 0.0004 0.0005 0.0000 0.003 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H P Se Br Au UNIT 44.00 100.00 4.00 4.00 20.00 4.00 L.S. 6 FMAP 2 PLAN 10 TEMP -172 SIZE 0.2 0.1 0.02 SHEL 999 0.75 ACTA 56 CONF 2.3 BOND $H ISOR $C 0.005 BIND BR1 BR2 HTAB C13 SE1 HTAB C31 BR1 HTAB C23 BR1 HTAB C3 BR3 HTAB C23 BR3 HTAB C11 BR4 EQIV $1 1.5-x, -0.5+y, 0.5-z HTAB C31 BR2_$1 EQIV $2 -0.5+x, 0.5-y, 0.5+z HTAB C23 BR4_$2 EQIV $3 1-x,-y,-z HTAB C13 BR4_$3 HTAB C32 BR4_$1 HTAB C11 BR5_$3 EQIV $4 0.5+x, 0.5-y, 0.5+z HTAB C32 BR5_$4 RTAB CONT SE1 BR4 RTAB CONT SE1 BR5 RTAB CONT BR3 BR5_$4 WGHT 0.023900 BASF 0.08064 FVAR 0.63664 P1 3 0.479572 0.090882 0.255019 11.00000 0.01567 0.01162 = 0.01070 -0.00058 0.00228 0.00093 SE1 4 0.442154 0.271203 0.183224 11.00000 0.02556 0.01290 = 0.01908 0.00088 -0.00324 0.00432 BR1 5 0.514326 0.428876 0.270540 11.00000 0.02695 0.01363 = 0.03363 -0.00342 -0.00051 -0.00070 C2 1 0.378744 0.076540 0.333249 11.00000 0.02024 0.02589 = 0.01945 -0.00441 0.00374 -0.00321 C1 1 0.467489 -0.029799 0.170126 11.00000 0.02795 0.00908 = 0.01529 -0.00425 -0.00161 0.00154 C3 1 0.615565 0.100279 0.304922 11.00000 0.01613 0.01276 = 0.01682 0.00038 -0.00051 -0.00173 AFIX 13 H3 2 0.607781 0.152437 0.355216 11.00000 -1.20000 AFIX 0 C21 1 0.407716 -0.029540 0.395255 11.00000 0.05515 0.04251 = 0.02125 0.01012 0.01142 -0.00977 AFIX 137 H21A 2 0.351865 -0.034008 0.434986 11.00000 -1.50000 H21B 2 0.478024 -0.010441 0.423418 11.00000 -1.50000 H21C 2 0.411786 -0.112003 0.367010 11.00000 -1.50000 AFIX 0 C22 1 0.265406 0.053015 0.293678 11.00000 0.02848 0.02893 = 0.03468 -0.01328 0.01361 -0.00946 AFIX 137 H22A 2 0.262312 -0.032758 0.269269 11.00000 -1.50000 H22B 2 0.249411 0.117542 0.251352 11.00000 -1.50000 H22C 2 0.211805 0.059172 0.335033 11.00000 -1.50000 AFIX 0 C23 1 0.376272 0.203276 0.380393 11.00000 0.03829 0.03442 = 0.03864 -0.01629 0.02621 -0.00519 AFIX 137 H23A 2 0.331979 0.192879 0.427376 11.00000 -1.50000 H23B 2 0.344971 0.270664 0.344723 11.00000 -1.50000 H23C 2 0.450286 0.227282 0.399210 11.00000 -1.50000 AFIX 0 C11 1 0.571670 -0.022351 0.123132 11.00000 0.04644 0.01760 = 0.02458 -0.00803 0.01165 0.00028 AFIX 137 H11A 2 0.562872 -0.074840 0.073791 11.00000 -1.50000 H11B 2 0.633200 -0.054452 0.157640 11.00000 -1.50000 H11C 2 0.585108 0.066971 0.108119 11.00000 -1.50000 AFIX 0 C12 1 0.454732 -0.164814 0.206015 11.00000 0.03458 0.02181 = 0.01835 -0.00297 -0.00559 -0.00504 AFIX 137 H12A 2 0.382333 -0.173352 0.226697 11.00000 -1.50000 H12B 2 0.509771 -0.177957 0.250631 11.00000 -1.50000 H12C 2 0.463964 -0.229158 0.163584 11.00000 -1.50000 AFIX 0 C13 1 0.368026 0.000231 0.113589 11.00000 0.04332 0.02396 = 0.01556 0.00081 -0.01361 0.00209 AFIX 137 H13A 2 0.377566 0.083827 0.087731 11.00000 -1.50000 H13B 2 0.303290 0.002393 0.145169 11.00000 -1.50000 H13C 2 0.359449 -0.066272 0.071617 11.00000 -1.50000 AFIX 0 C31 1 0.699483 0.170220 0.257126 11.00000 0.01701 0.02111 = 0.03301 -0.00224 0.00396 0.00282 AFIX 137 H31A 2 0.760721 0.195971 0.294156 11.00000 -1.50000 H31B 2 0.666388 0.246598 0.231329 11.00000 -1.50000 H31C 2 0.725290 0.113057 0.215166 11.00000 -1.50000 AFIX 0 C32 1 0.662054 -0.029381 0.334384 11.00000 0.02166 0.02276 = 0.03694 0.01124 -0.00973 0.00379 AFIX 137 H32A 2 0.679990 -0.081171 0.287364 11.00000 -1.50000 H32B 2 0.608123 -0.074674 0.364954 11.00000 -1.50000 H32C 2 0.727718 -0.015047 0.369636 11.00000 -1.50000 AFIX 0 AU1 6 0.500000 0.500000 0.500000 10.50000 0.01262 0.01167 = 0.01603 -0.00273 0.00209 0.00026 BR2 5 0.608261 0.632407 0.414937 11.00000 0.03753 0.02144 = 0.02561 -0.00484 0.01420 -0.01145 BR3 5 0.640136 0.338284 0.504036 11.00000 0.02033 0.02119 = 0.04557 -0.00583 -0.00359 0.00781 AU2 6 0.500000 0.500000 0.000000 10.50000 0.01295 0.01109 = 0.01160 -0.00071 0.00226 -0.00275 BR4 5 0.632412 0.328578 0.011482 11.00000 0.01620 0.01467 = 0.02243 -0.00245 0.00276 0.00086 BR5 5 0.356221 0.343647 -0.021104 11.00000 0.01627 0.01528 = 0.02558 0.00103 -0.00200 -0.00612 HKLF 5 REM Sven_5 in P2(1)/n REM wR2 = 0.0613, GooF = S = 0.812, Restrained GooF = 0.811 for all data REM R1 = 0.0337 for 4089 Fo > 4sig(Fo) and 0.0793 for all 7063 data REM 184 parameters refined using 66 restraints END WGHT 0.0239 0.0000 REM Highest difference peak 1.715, deepest hole -1.103, 1-sigma level 0.189 Q1 1 0.6591 0.5768 0.4387 11.00000 0.05 1.71 Q2 1 0.4989 0.4998 0.4325 11.00000 0.05 1.61 Q3 1 0.6196 0.3046 0.5547 11.00000 0.05 1.35 Q4 1 0.5006 0.4981 0.0655 11.00000 0.05 1.28 Q5 1 0.5727 0.5618 -0.0056 11.00000 0.05 1.17 Q6 1 0.5746 0.4413 0.4933 11.00000 0.05 1.13 Q7 1 0.4271 0.5560 0.0137 11.00000 0.05 1.07 Q8 1 0.6198 0.3339 -0.0567 11.00000 0.05 0.92 Q9 1 0.4358 0.4816 0.4599 11.00000 0.05 0.92 Q10 1 0.5736 0.5574 0.5013 11.00000 0.05 0.91 ; _shelx_res_checksum 38705 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group P P1 0.47957(15) 0.09088(17) 0.25502(11) 0.0126(5) Uani d 1 . . Se Se1 0.44215(7) 0.27120(7) 0.18322(4) 0.01936(19) Uani d 1 . . Br Br1 0.51433(7) 0.42888(7) 0.27054(5) 0.0248(2) Uani d 1 . . C C2 0.3787(6) 0.0765(7) 0.3332(4) 0.0218(19) Uani d 1 . . C C1 0.4675(6) -0.0298(6) 0.1701(4) 0.0176(18) Uani d 1 . . C C3 0.6156(6) 0.1003(6) 0.3049(4) 0.0153(17) Uani d 1 . . H H3 0.607781 0.152437 0.355216 0.018 Uiso calc 1 . . C C21 0.4077(8) -0.0295(8) 0.3953(4) 0.039(3) Uani d 1 . . H H21A 0.351865 -0.034008 0.434986 0.059 Uiso calc 1 . . H H21B 0.478024 -0.010441 0.423418 0.059 Uiso calc 1 . . H H21C 0.411786 -0.112003 0.367010 0.059 Uiso calc 1 . . C C22 0.2654(6) 0.0530(7) 0.2937(5) 0.030(2) Uani d 1 . . H H22A 0.262312 -0.032758 0.269269 0.045 Uiso calc 1 . . H H22B 0.249411 0.117542 0.251352 0.045 Uiso calc 1 . . H H22C 0.211805 0.059172 0.335033 0.045 Uiso calc 1 . . C C23 0.3763(7) 0.2033(7) 0.3804(5) 0.036(2) Uani d 1 . . H H23A 0.331979 0.192879 0.427376 0.054 Uiso calc 1 . . H H23B 0.344971 0.270664 0.344723 0.054 Uiso calc 1 . . H H23C 0.450286 0.227282 0.399210 0.054 Uiso calc 1 . . C C11 0.5717(7) -0.0224(7) 0.1231(4) 0.029(2) Uani d 1 . . H H11A 0.562872 -0.074840 0.073791 0.044 Uiso calc 1 . . H H11B 0.633200 -0.054452 0.157640 0.044 Uiso calc 1 . . H H11C 0.585108 0.066971 0.108119 0.044 Uiso calc 1 . . C C12 0.4547(7) -0.1648(6) 0.2060(4) 0.025(2) Uani d 1 . . H H12A 0.382333 -0.173352 0.226697 0.038 Uiso calc 1 . . H H12B 0.509771 -0.177957 0.250631 0.038 Uiso calc 1 . . H H12C 0.463964 -0.229158 0.163584 0.038 Uiso calc 1 . . C C13 0.3680(7) 0.0002(7) 0.1136(4) 0.0282(19) Uani d 1 . . H H13A 0.377566 0.083827 0.087731 0.042 Uiso calc 1 . . H H13B 0.303290 0.002393 0.145169 0.042 Uiso calc 1 . . H H13C 0.359449 -0.066272 0.071617 0.042 Uiso calc 1 . . C C31 0.6995(6) 0.1702(7) 0.2571(4) 0.0236(19) Uani d 1 . . H H31A 0.760721 0.195971 0.294156 0.035 Uiso calc 1 . . H H31B 0.666388 0.246598 0.231329 0.035 Uiso calc 1 . . H H31C 0.725290 0.113057 0.215166 0.035 Uiso calc 1 . . C C32 0.6621(6) -0.0294(7) 0.3344(4) 0.028(2) Uani d 1 . . H H32A 0.679990 -0.081171 0.287364 0.041 Uiso calc 1 . . H H32B 0.608123 -0.074674 0.364954 0.041 Uiso calc 1 . . H H32C 0.727718 -0.015047 0.369636 0.041 Uiso calc 1 . . Au Au1 0.500000 0.500000 0.500000 0.01339(10) Uani d 1 . . Br Br2 0.60826(7) 0.63241(8) 0.41494(5) 0.0277(2) Uani d 1 . . Br Br3 0.64014(7) 0.33828(8) 0.50404(5) 0.0293(2) Uani d 1 . . Au Au2 0.500000 0.500000 0.000000 0.01182(10) Uani d 1 . . Br Br4 0.63241(6) 0.32858(7) 0.01148(5) 0.01770(19) Uani d 1 . . Br Br5 0.35622(6) 0.34365(7) -0.02110(4) 0.01917(19) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 P1 0.0157(13) 0.0116(10) 0.0107(10) 0.0009(8) 0.0023(9) -0.0006(8) Se1 0.0256(5) 0.0129(4) 0.0191(4) 0.0043(4) -0.0032(3) 0.0009(3) Br1 0.0270(5) 0.0136(4) 0.0336(5) -0.0007(4) -0.0005(4) -0.0034(3) C2 0.020(4) 0.026(4) 0.019(4) -0.003(3) 0.004(3) -0.004(3) C1 0.028(4) 0.009(4) 0.015(3) 0.002(3) -0.002(3) -0.004(3) C3 0.016(4) 0.013(3) 0.017(3) -0.002(3) -0.001(3) 0.000(3) C21 0.055(6) 0.043(6) 0.021(4) -0.010(4) 0.011(4) 0.010(4) C22 0.028(5) 0.029(4) 0.035(5) -0.009(4) 0.014(4) -0.013(4) C23 0.038(5) 0.034(5) 0.039(5) -0.005(4) 0.026(4) -0.016(4) C11 0.046(5) 0.018(5) 0.025(4) 0.000(4) 0.012(4) -0.008(3) C12 0.035(5) 0.022(4) 0.018(4) -0.005(4) -0.006(4) -0.003(3) C13 0.043(5) 0.024(4) 0.016(4) 0.002(4) -0.014(3) 0.001(4) C31 0.017(4) 0.021(4) 0.033(4) 0.003(3) 0.004(4) -0.002(3) C32 0.022(4) 0.023(5) 0.037(5) 0.004(3) -0.010(4) 0.011(3) Au1 0.0126(2) 0.0117(2) 0.0160(2) 0.0003(2) 0.00209(17) -0.0027(2) Br2 0.0375(6) 0.0214(4) 0.0256(4) -0.0115(4) 0.0142(4) -0.0048(4) Br3 0.0203(5) 0.0212(5) 0.0456(6) 0.0078(4) -0.0036(4) -0.0058(4) Au2 0.0129(2) 0.0111(2) 0.0116(2) -0.0027(2) 0.00226(16) -0.00071(19) Br4 0.0162(5) 0.0147(4) 0.0224(4) 0.0009(3) 0.0028(4) -0.0025(3) Br5 0.0163(4) 0.0153(4) 0.0256(5) -0.0061(4) -0.0020(3) 0.0010(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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 C3 P1 C2 . . 109.3(3) ? C3 P1 C1 . . 113.6(3) ? C2 P1 C1 . . 115.9(3) ? C3 P1 Se1 . . 110.2(2) ? C2 P1 Se1 . . 107.9(3) ? C1 P1 Se1 . . 99.4(2) ? P1 Se1 Br1 . . 101.91(6) y Se1 Br1 Br2 . . 172.85(4) ? C22 C2 C21 . . 109.8(6) ? C22 C2 C23 . . 108.0(6) ? C21 C2 C23 . . 107.2(6) ? C22 C2 P1 . . 110.7(5) ? C21 C2 P1 . . 112.4(6) ? C23 C2 P1 . . 108.5(5) ? C13 C1 C12 . . 108.9(6) ? C13 C1 C11 . . 110.4(6) ? C12 C1 C11 . . 110.3(6) ? C13 C1 P1 . . 109.9(5) ? C12 C1 P1 . . 109.4(5) ? C11 C1 P1 . . 107.9(5) ? C31 C3 C32 . . 109.3(6) ? C31 C3 P1 . . 115.4(5) ? C32 C3 P1 . . 114.3(5) ? C31 C3 H3 . . 105.6 ? C32 C3 H3 . . 105.6 ? P1 C3 H3 . . 105.6 ? C2 C21 H21A . . 109.5 ? C2 C21 H21B . . 109.5 ? H21A C21 H21B . . 109.5 ? C2 C21 H21C . . 109.5 ? H21A C21 H21C . . 109.5 ? H21B C21 H21C . . 109.5 ? C2 C22 H22A . . 109.5 ? C2 C22 H22B . . 109.5 ? H22A C22 H22B . . 109.5 ? C2 C22 H22C . . 109.5 ? H22A C22 H22C . . 109.5 ? H22B C22 H22C . . 109.5 ? C2 C23 H23A . . 109.5 ? C2 C23 H23B . . 109.5 ? H23A C23 H23B . . 109.5 ? C2 C23 H23C . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? C1 C11 H11A . . 109.5 ? C1 C11 H11B . . 109.5 ? H11A C11 H11B . . 109.5 ? C1 C11 H11C . . 109.5 ? H11A C11 H11C . . 109.5 ? H11B C11 H11C . . 109.5 ? C1 C12 H12A . . 109.5 ? C1 C12 H12B . . 109.5 ? H12A C12 H12B . . 109.5 ? C1 C12 H12C . . 109.5 ? H12A C12 H12C . . 109.5 ? H12B C12 H12C . . 109.5 ? C1 C13 H13A . . 109.5 ? C1 C13 H13B . . 109.5 ? H13A C13 H13B . . 109.5 ? C1 C13 H13C . . 109.5 ? H13A C13 H13C . . 109.5 ? H13B C13 H13C . . 109.5 ? C3 C31 H31A . . 109.5 ? C3 C31 H31B . . 109.5 ? H31A C31 H31B . . 109.5 ? C3 C31 H31C . . 109.5 ? H31A C31 H31C . . 109.5 ? H31B C31 H31C . . 109.5 ? C3 C32 H32A . . 109.5 ? C3 C32 H32B . . 109.5 ? H32A C32 H32B . . 109.5 ? C3 C32 H32C . . 109.5 ? H32A C32 H32C . . 109.5 ? H32B C32 H32C . . 109.5 ? Br3 Au1 Br3 3_666 . 180.00(3) ? Br3 Au1 Br2 3_666 3_666 89.64(3) ? Br3 Au1 Br2 . 3_666 90.36(3) ? Br3 Au1 Br2 3_666 . 90.36(3) ? Br3 Au1 Br2 . . 89.64(3) ? Br2 Au1 Br2 3_666 . 180.0 ? Au1 Br2 Br1 . . 82.51(3) ? Br5 Au2 Br5 3_665 . 180.0 ? Br5 Au2 Br4 3_665 . 89.96(2) ? Br5 Au2 Br4 . . 90.04(2) ? Br5 Au2 Br4 3_665 3_665 90.04(2) ? Br5 Au2 Br4 . 3_665 89.96(2) ? Br4 Au2 Br4 . 3_665 180.0 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag P1 C3 . 1.828(7) ? P1 C2 . 1.851(7) ? P1 C1 . 1.880(7) ? P1 Se1 . 2.2534(19) y Se1 Br1 . 2.3255(10) y Br1 Br2 . 3.3416(11) ? C2 C22 . 1.528(10) ? C2 C21 . 1.533(10) ? C2 C23 . 1.533(9) ? C1 C13 . 1.528(10) ? C1 C12 . 1.538(9) ? C1 C11 . 1.543(10) ? C3 C31 . 1.524(9) ? C3 C32 . 1.536(9) ? C3 H3 . 1.0000 ? C21 H21A . 0.9800 ? C21 H21B . 0.9800 ? C21 H21C . 0.9800 ? C22 H22A . 0.9800 ? C22 H22B . 0.9800 ? C22 H22C . 0.9800 ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 0.9800 ? C11 H11A . 0.9800 ? C11 H11B . 0.9800 ? C11 H11C . 0.9800 ? C12 H12A . 0.9800 ? C12 H12B . 0.9800 ? C12 H12C . 0.9800 ? C13 H13A . 0.9800 ? C13 H13B . 0.9800 ? C13 H13C . 0.9800 ? C31 H31A . 0.9800 ? C31 H31B . 0.9800 ? C31 H31C . 0.9800 ? C32 H32A . 0.9800 ? C32 H32B . 0.9800 ? C32 H32C . 0.9800 ? Au1 Br3 3_666 2.4142(8) ? Au1 Br3 . 2.4142(8) y Au1 Br2 3_666 2.4249(8) ? Au1 Br2 . 2.4249(8) y Au2 Br5 3_665 2.4201(7) ? Au2 Br5 . 2.4201(7) y Au2 Br4 . 2.4221(7) y Au2 Br4 3_665 2.4221(7) ? 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 H13A Se1 . 0.98 2.60 3.163(8) 116.4 yes C31 H31B Br1 . 0.98 2.78 3.551(7) 136.5 yes C23 H23B Br1 . 0.98 2.98 3.476(8) 112.4 yes C3 H3 Br3 . 1.00 3.13 4.108(7) 166.0 yes C23 H23C Br3 . 0.98 3.05 3.994(9) 161.0 yes C11 H11C Br4 . 0.98 3.23 4.182(7) 164.9 yes C31 H31C Br2 2_645 0.98 3.06 3.825(7) 135.5 yes C23 H23A Br4 4_566 0.98 2.91 3.824(7) 156.1 yes C13 H13C Br4 3_655 0.98 3.06 3.998(8) 160.3 yes C32 H32C Br4 2_645 0.98 3.01 3.782(7) 136.4 yes C11 H11A Br5 3_655 0.98 3.12 3.874(7) 135.4 yes C32 H32C Br5 4_666 0.98 2.93 3.804(8) 148.7 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C3 P1 Se1 Br1 . . . . -40.8(2) ? C2 P1 Se1 Br1 . . . . 78.4(3) ? C1 P1 Se1 Br1 . . . . -160.4(2) y C3 P1 C2 C22 . . . . -173.5(5) ? C1 P1 C2 C22 . . . . -43.7(6) ? Se1 P1 C2 C22 . . . . 66.7(5) ? C3 P1 C2 C21 . . . . -50.2(6) ? C1 P1 C2 C21 . . . . 79.6(6) ? Se1 P1 C2 C21 . . . . -170.0(5) ? C3 P1 C2 C23 . . . . 68.2(6) ? C1 P1 C2 C23 . . . . -162.0(5) ? Se1 P1 C2 C23 . . . . -51.6(6) ? C3 P1 C1 C13 . . . . -160.0(5) ? C2 P1 C1 C13 . . . . 72.2(6) ? Se1 P1 C1 C13 . . . . -43.0(5) ? C3 P1 C1 C12 . . . . 80.4(6) ? C2 P1 C1 C12 . . . . -47.3(7) ? Se1 P1 C1 C12 . . . . -162.6(5) ? C3 P1 C1 C11 . . . . -39.6(6) ? C2 P1 C1 C11 . . . . -167.3(5) ? Se1 P1 C1 C11 . . . . 77.4(5) ? C2 P1 C3 C31 . . . . -153.5(5) ? C1 P1 C3 C31 . . . . 75.4(6) ? Se1 P1 C3 C31 . . . . -35.2(5) ? C2 P1 C3 C32 . . . . 78.5(6) ? C1 P1 C3 C32 . . . . -52.6(6) ? Se1 P1 C3 C32 . . . . -163.2(4) ?