#------------------------------------------------------------------------------ #$Date: 2025-01-25 05:16:41 +0200 (Sat, 25 Jan 2025) $ #$Revision: 297469 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312746.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_2312746 loop_ _publ_author_name 'Bockmair, Valentin' 'Regnat, Martin' 'Tran, Huu Khanh Trinh' 'Kornath, Andreas J.' _publ_section_title ; Structural investigations of the benzoyl fluoride and the benzoacyl cation of low-melting compounds and reactive intermediates. ; _journal_coeditor_code OV3178 _journal_issue 2 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229625000476 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac 'C7 H5 O +, As2 F11 -' _chemical_formula_moiety 'C7 H5 O +, As2 F11 -' _chemical_formula_sum 'C7 H5 As2 F11 O' _chemical_formula_weight 463.95 _chemical_name_systematic ; Benzoacylium undecafluorodiarsenate ; _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 mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 101.806(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.6376(9) _cell_length_b 9.9099(7) _cell_length_c 13.0019(9) _cell_measurement_reflns_used 3582 _cell_measurement_temperature 112(2) _cell_measurement_theta_max 30.3580 _cell_measurement_theta_min 2.6070 _cell_volume 1341.63(18) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2020) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 112(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 15.9809 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'CCD camera on \k-goniostat' _diffrn_measurement_device_type 'Rigaku Xcalibur Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0528 _diffrn_reflns_av_unetI/netI 0.0432 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 13692 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.260 _diffrn_source_current 40 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 5.105 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.21269 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2020) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.297 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 880 _exptl_crystal_size_max 0.398 _exptl_crystal_size_mid 0.316 _exptl_crystal_size_min 0.245 _refine_diff_density_max 0.815 _refine_diff_density_min -0.611 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 3328 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.055 _refine_ls_R_factor_all 0.0496 _refine_ls_R_factor_gt 0.0359 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0867 _refine_ls_wR_factor_ref 0.0949 _reflns_number_gt 2658 _reflns_number_total 3328 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ov3178.cif _cod_data_source_block xk047 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2312746 _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 0.236 _shelx_estimated_absorpt_t_max 0.368 _shelx_hkl_file ; 0 0 -2 13984.6 551.181 1 0 0 -2 13576.6 498.822 2 0 0 2 13671.3 511.549 2 0 0 2 15071.3 585.270 1 0 0 -3 306.778 97.2626 3 0 0 3-34.4323 142.518 1 0 0 -3-86.0169 63.4725 2 0 0 -3 86.0302 64.1329 1 0 0 3 294.942 99.5572 2 0 0 -4 698497. 10411.8 3 0 0 4 691385. 10606.4 2 0 0 -4 680090. 10569.0 2 0 0 -4 702645. 13133.6 8 0 0 -5 16.5053 116.582 2 0 0 5-128.641 108.881 2 0 0 -5-252.105 152.351 3 0 0 -6 46675.9 1495.33 3 0 0 -6 45495.0 1635.81 2 0 0 6 49612.5 1715.06 2 0 0 -6 46165.4 1722.30 1 0 0 -6 53312.6 3023.80 8 0 0 -6 50458.5 3514.86 7 0 0 -7-31.7127 122.493 2 0 0 -7 140.068 102.444 3 0 0 -8 146289. 3357.90 3 0 0 -8 137761. 3664.76 2 0 0 -8 154408. 5363.33 8 0 0 -8 154285. 6224.02 7 0 0 -9-218.099 225.741 2 0 0 -9 162.106 143.261 3 0 0 -9 105.849 342.525 8 0 0 -9 411.195 672.720 7 0 0 -10 342.960 224.395 2 0 0 -10-347.281 499.437 8 0 0 -10 969.389 806.903 7 0 0 -11 190.264 248.853 2 0 0 -11 429.157 480.753 7 0 0 -11-270.997 538.529 8 0 0 -12 32648.2 1920.44 2 0 0 -12 32165.3 2494.52 8 0 0 -12 32334.2 3043.04 7 0 0 -13 528.484 313.877 2 0 0 -13-935.332 647.599 8 0 0 -13-277.491 490.828 7 0 0 -14 465.057 411.860 8 0 0 -14-639.259 782.659 7 0 0 -15 424.919 506.397 7 0 0 -15 789.067 400.615 8 0 0 -16 16875.5 2464.18 7 0 0 -17-859.493 757.869 7 0 0 -18 2781.89 1125.72 7 0 -1 0 324.400 102.903 6 0 1 1 18224.9 659.572 2 0 -1 -1 4122.43 334.476 2 0 1 -1 16899.0 694.869 9 0 -1 1 11487.4 580.082 9 0 -1 1 17065.0 771.421 6 0 1 -1 2046.43 307.957 7 0 1 -1 1295.19 235.888 6 0 -1 2 48886.8 1165.77 4 0 -1 -2 46101.9 1331.56 2 0 1 2 46854.4 1341.33 2 0 -1 2 44122.6 1325.51 9 0 1 -2 44656.9 1337.51 9 0 -1 -3 59450.2 1711.96 2 0 1 3 60942.8 1739.79 2 0 1 -3 71679.6 2115.63 1 0 1 -3 64291.1 1625.02 8 0 1 -3 66690.6 1855.49 9 0 -1 3 63350.9 1795.32 9 0 1 -3 67872.5 2934.77 7 0 -1 -4 41572.4 1551.54 2 0 1 4 46461.5 1271.61 1 0 1 4 46041.8 1568.31 2 0 1 -4 50492.7 1825.92 1 0 1 -4 45241.2 1339.82 2 0 1 -4 49742.1 1677.47 9 0 1 -4 47061.5 1650.70 8 0 1 -4 47294.2 2683.36 7 0 1 -5 45426.1 1867.26 3 0 1 5 50160.6 1767.46 2 0 1 5 46579.6 1477.25 1 0 -1 -5 45536.6 1719.87 2 0 1 -5 49323.5 1515.37 2 0 1 -5 47053.3 1935.44 8 0 1 -5 52797.8 1858.48 9 0 1 -5 47781.3 3046.51 7 0 1 6 8735.47 723.763 3 0 1 -6 14487.8 1005.36 3 0 1 -6 16501.6 917.398 2 0 1 6 13066.3 814.958 1 0 -1 -6 15891.7 1030.40 2 0 -1 -6 25931.3 2773.13 8 0 1 -6 14249.1 1116.89 8 0 1 -6 20843.5 2525.31 7 0 -1 -6 20032.4 2318.53 7 0 -1 -7 2775.33 463.384 2 0 1 -7 1890.36 332.111 2 0 1 -7 3053.79 477.467 3 0 1 -7 2456.43 476.983 8 0 -1 -7 5716.96 1513.38 8 0 1 -7 5345.08 1358.85 7 0 -1 -7 5229.87 1519.21 7 0 1 -8 30871.0 1567.94 3 0 1 -8 31189.0 1460.00 2 0 -1 -8 29719.1 1630.37 2 0 -1 -8 33729.0 2716.03 8 0 1 -8 32372.3 1955.26 8 0 -1 -8 34680.0 2831.30 7 0 1 -8 29289.2 2601.17 7 0 1 -9 23356.7 1409.73 3 0 -1 -9 24460.4 1523.48 2 0 1 -9 25423.6 1403.70 2 0 -1 -9 23234.3 2312.85 8 0 1 -9 25481.0 1790.69 8 0 -1 -9 21301.2 2313.53 7 0 1 -9 22105.0 2428.31 7 0 1 -10 4402.57 605.189 2 0 -1 -10 4537.11 696.555 2 0 1 -10 4185.38 617.023 3 0 1 -10 2713.69 497.411 8 0 -1 -10 5985.02 1315.65 7 0 -1 -10 4795.37 1080.50 8 0 1 -10 5461.68 1209.85 7 0 1 -11-127.013 215.316 2 0 -1 -11 302.851 291.300 2 0 1 -11 271.234 169.567 3 0 -1 -11 148.448 383.735 7 0 1 -11-115.444 320.615 8 0 -1 -11 207.295 494.235 8 0 1 -11 679.516 653.131 7 0 1 -12 18679.4 1366.86 3 0 -1 -12 18946.6 1543.42 2 0 1 -12 19137.8 1375.63 2 0 1 -12 20440.7 1766.78 8 0 -1 -12 17431.5 2054.72 8 0 -1 -12 17046.4 2270.79 7 0 1 -12 17011.5 2211.35 7 0 -1 -13 12094.9 1299.27 2 0 1 -13 11388.8 1357.83 8 0 -1 -13 8870.19 1613.55 7 0 -1 -13 10099.7 1470.02 8 0 1 -13 9635.66 1682.98 7 0 1 -14 9167.24 1250.15 8 0 -1 -14 8932.68 1412.80 8 0 1 -14 7644.36 1541.60 7 0 -1 -14 7545.97 1572.08 7 0 -1 -15 378.873 451.018 7 0 1 -15 431.894 556.638 7 0 -1 -15 1240.28 592.278 8 0 -1 -16 11930.9 1683.71 8 0 -1 -16 9065.30 1826.19 7 0 1 -16 12387.7 2113.49 7 0 1 -17 1726.11 977.123 7 0 -1 -17 896.020 642.528 7 0 -1 -18 7616.67 1893.51 7 0 1 -18 10043.9 2099.91 7 0 2 0 91608.4 2361.17 6 0 -2 0 94908.3 2431.54 6 0 -2 -1 379584. 6460.55 2 0 2 1 369191. 6408.51 2 0 2 1 363304. 6400.16 6 0 -2 1 380064. 6917.17 6 0 2 -1 357708. 6784.10 6 0 2 -1 385005. 6164.14 7 0 -2 1 394793. 6946.74 7 0 2 2 690093. 10572.7 2 0 -2 -2 669225. 10595.7 2 0 -2 2 645824. 10821.0 9 0 -2 2 674015. 11169.3 6 0 2 -2 670358. 11030.5 7 0 2 -2 645177. 11192.2 6 0 2 -3 178718. 3540.59 4 0 -2 -3 176479. 3898.96 2 0 2 3 172113. 3827.84 2 0 2 -3 173285. 3972.44 9 0 -2 3 175385. 4369.62 6 0 2 -3 183799. 4800.38 7 0 -2 4 123652. 2796.22 4 0 -2 -4 130203. 3268.05 2 0 2 -4 118843. 2194.59 8 0 -2 4 117119. 3193.66 9 0 2 -4 126656. 3261.40 9 0 2 -4 129384. 4405.47 7 0 -2 5 1249.93 274.615 4 0 -2 -5 711.699 286.722 2 0 -2 5 646.294 188.186 9 0 2 -5 780.936 169.860 8 0 -2 6 105663. 2685.48 4 0 2 -6 107756. 2756.74 2 0 -2 -6 105272. 3185.19 2 0 2 6 102755. 2368.76 1 0 -2 6 112641. 3372.27 9 0 2 -6 103605. 2559.29 8 0 2 -6 112792. 4668.07 7 0 -2 -6 107435. 4736.27 7 0 2 -7 145986. 4436.88 3 0 2 -7 137606. 3369.60 2 0 -2 -7 134045. 3905.48 2 0 2 7 143006. 3161.97 1 0 -2 -7 152198. 6784.13 8 0 2 -7 142097. 3416.25 8 0 -2 -7 147934. 5785.81 7 0 2 -7 140349. 5678.26 7 0 2 -8 15324.8 1336.05 3 0 2 -8 13990.9 957.100 2 0 -2 -8 13504.4 1185.29 2 0 2 -8 15033.8 1045.92 8 0 -2 -8 15282.5 2232.02 8 0 -2 -8 15786.9 1889.43 7 0 2 -8 13741.7 1737.55 7 0 2 -9 18579.6 1441.75 3 0 2 -9 19501.9 1203.18 2 0 -2 -9 18066.0 1412.44 2 0 2 -9 17606.2 1235.46 8 0 -2 -9 18498.2 2344.95 8 0 2 -9 16252.4 2006.73 7 0 -2 -9 16204.5 1982.99 7 0 2 -10 19637.6 1519.85 3 0 2 -10 19775.9 1263.70 2 0 -2 -10 18404.5 1528.45 2 0 2 -10 21256.3 1455.27 8 0 -2 -10 21735.1 2551.08 8 0 2 -10 19133.0 2247.27 7 0 -2 -10 20378.5 2297.21 7 0 2 -11 35172.1 2095.29 3 0 2 -11 33122.7 1729.70 2 0 -2 -11 33263.3 2123.94 2 0 -2 -11 33915.5 3069.32 8 0 2 -11 36728.0 2040.50 8 0 2 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35252.9 1385.25 8 0 3 -9 33225.0 2798.96 7 0 -3 -9 33678.3 2711.91 7 0 3 -10 29558.6 2142.10 3 0 -3 10 30472.4 1592.07 4 0 3 -10 32392.0 1664.44 2 0 -3 -10 28799.1 2006.39 2 0 3 -10 30494.9 1487.75 8 0 -3 -10 27876.4 3050.92 8 0 3 -10 25631.9 2651.92 7 0 -3 -10 26896.0 2570.90 7 0 3 -11 25967.6 2025.53 3 0 -3 11 25823.0 1504.41 4 0 3 -11 27796.0 1579.08 2 0 -3 -11 27534.7 2054.46 2 0 3 -11 27460.1 1487.94 8 0 -3 -11 26659.4 2969.73 8 0 -3 -11 23241.4 2423.50 7 0 3 -11 23071.4 2479.03 7 0 -3 -12 1461.30 515.484 2 0 3 -12 1472.34 537.630 3 0 -3 -12 473.438 319.126 7 0 -3 -12 1085.87 474.487 8 0 3 -12 555.890 409.549 7 0 3 -13 19087.0 1769.40 3 0 -3 -13 21203.1 1934.11 2 0 -3 -13 15469.3 2234.67 8 0 -3 -13 16912.9 2175.02 7 0 3 -13 15094.8 2156.01 7 0 -3 -14 10855.9 1398.97 2 0 3 -14 6550.31 1516.29 7 0 -3 -14 7144.43 1432.34 7 0 -3 -14 7157.49 1454.23 8 0 -3 -15-247.374 579.787 7 0 -3 -15-637.528 720.089 8 0 3 -15-1394.38 1028.11 7 0 -3 -16 98.8324 452.800 7 0 3 -16 476.199 520.605 7 0 -3 -16-154.554 736.922 8 0 -3 -17 807.470 719.456 8 0 -3 -17 1670.75 1043.02 7 0 3 -17 1982.77 1181.67 7 0 -3 -18 4507.93 1396.35 7 0 4 0 92424.8 3123.98 6 0 4 -1 94877.3 2468.48 5 0 4 -1 88956.4 2270.15 7 0 4 1 94910.8 3095.49 6 0 4 -1 95793.1 3302.67 6 0 4 -2 176290. 4116.99 7 0 4 -2 182460. 5146.81 6 0 4 2 188558. 4658.49 6 0 4 3 4373.11 605.171 6 0 -4 3 2238.56 279.742 5 0 -4 -3 3512.25 596.593 2 0 -4 3 3070.54 652.386 9 0 4 -3 1626.64 356.303 7 0 4 -3 2433.08 609.066 6 0 4 -4 26614.3 1559.49 4 0 -4 -4 23395.5 1612.94 2 0 -4 4 21958.2 1631.15 9 0 4 -4 26699.5 1714.04 7 0 4 -5 146839. 3985.04 4 0 -4 -5 153898. 4550.23 2 0 -4 5 154168. 4711.48 9 0 4 -5 139833. 4813.96 7 0 -4 -6 234460. 6061.83 2 0 -4 6 243783. 6312.65 9 0 4 -6 235531. 6899.46 7 0 -4 -7-79.7914 255.906 2 0 -4 7 261.321 273.514 9 0 4 -7-320.295 417.021 7 0 -4 -7 608.751 590.372 7 0 -4 -8 14697.4 1431.19 2 0 4 8 17339.0 792.627 1 0 -4 8 15849.2 1469.18 9 0 -4 -8 19190.0 1861.81 7 0 4 -8 17939.4 1952.82 7 0 4 -9 39421.8 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1490.57 814.797 2 -5 -7 12 2101.27 977.745 9 5 7 -12 3500.27 1539.77 7 5 -7 -11 17930.0 2194.11 2 -5 -7 11 23302.4 2749.23 9 5 7 -11 14488.7 2788.90 7 -5 -7 10 24.2990 579.425 9 5 -7 -10 1711.91 804.558 2 -5 -7 9 216.772 440.791 9 5 -7 -9 661.595 579.422 2 -5 7 8 163.194 190.378 3 5 -7 -8 606.778 689.758 2 -5 -7 8-16.2678 447.548 9 -5 7 7 37457.9 2145.34 3 5 -7 -7 33229.1 2698.66 2 -5 -7 7 37579.6 3211.44 9 -5 7 7 33571.4 2808.54 6 -5 7 6 2308.30 808.034 6 -5 7 6 1870.49 552.888 3 -5 -7 6 2345.47 874.320 9 5 -7 -6 2121.54 693.213 2 -5 7 5 343.685 452.026 6 -5 7 5 602.749 411.798 3 -5 -7 5 369.015 212.204 8 -5 -7 5 260.261 421.368 9 5 -7 -5 603.019 367.531 2 -5 7 4 262.324 406.364 3 -5 7 4 589.191 321.036 6 5 -7 -4 634.723 531.531 2 -5 -7 4 484.753 274.587 8 -5 -7 4 1030.07 643.634 9 5 7 -3 56650.0 1856.48 5 -5 7 3 54126.4 3127.35 3 5 -7 -3 53002.2 3047.34 2 -5 -7 3 53226.1 3652.23 9 -5 -7 3 52941.8 2880.28 8 -5 7 3 54892.1 3616.96 6 -5 7 2 17587.6 1748.77 3 5 -7 -2 22873.8 1936.83 2 -5 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22447.7 2310.70 3 8 -6 1 20017.3 1676.11 2 8 -6 1 20331.7 2145.63 1 -8 -6 -1 19331.8 2069.74 9 -8 -6 -1 19494.2 2270.87 8 -8 6 -1 21306.9 2314.59 6 -8 6 -2 5655.25 1219.31 3 8 -6 2 3256.73 1123.26 5 8 -6 2 5229.68 812.973 2 8 -6 2 5647.94 1163.28 1 -8 -6 -2 4214.28 1025.52 9 -8 -6 -2 3965.14 1081.09 8 -8 6 -2 5769.78 1289.87 6 -8 6 -3 644.363 510.369 3 8 -6 3 477.527 738.560 5 8 -6 3-490.785 599.555 1 -8 -6 -3 1208.46 603.532 8 -8 -6 -3 1086.68 578.120 9 -8 6 -3 755.526 607.318 6 8 -6 4 17044.3 2533.16 5 -8 6 -4 16596.9 2145.13 3 8 -6 4 16984.9 2148.60 1 -8 -6 -4 17367.0 1992.89 9 -8 -6 -4 14556.7 2106.40 8 -8 6 -4 19312.4 2303.27 6 -8 6 -5 5779.47 1370.35 3 8 -6 5 7744.45 1678.26 5 8 -6 5 5427.02 1160.99 1 -8 -6 -5 6539.29 1511.41 8 -8 -6 -5 7381.08 1307.18 9 -8 6 -5 8085.78 1589.74 6 -8 6 -6 2391.35 925.357 3 8 -6 6 1940.65 924.756 5 8 -6 6 550.095 536.872 4 -8 -6 -6 1441.24 724.266 8 -8 -6 -6 1429.47 617.699 9 -8 6 -7 3998.68 1211.83 3 8 -6 7 3440.26 1144.82 5 8 -6 7 4511.98 1274.23 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1208.43 1 10 -4 8 5986.44 1532.20 4 10 -4 8 5085.84 1538.92 5 -10 -4 -8 5309.22 1647.56 8 10 -4 8 3340.89 970.616 1 10 -4 9 7197.27 1629.17 4 10 -4 9 5319.05 1539.17 5 -10 -4 -9 4892.19 1473.76 8 10 -4 9 4184.83 1167.17 1 10 -4 10 729.411 588.292 4 10 -4 10-810.061 988.389 5 -10 -4 -10 778.220 508.137 8 10 -4 10 917.256 517.479 1 10 -4 11-219.327 424.126 4 10 5 -15 10450.6 2128.87 2 10 5 -14 250.304 551.581 2 10 -5 -14-714.105 720.135 2 10 5 -13 714.930 648.259 2 10 -5 -13 200.798 510.690 2 10 5 -12 1482.21 849.934 2 10 -5 -12 509.980 386.929 2 10 -5 -11 28023.9 2918.88 2 10 5 -11 27502.7 3267.11 2 10 -5 -10-831.162 773.911 2 10 5 -10-77.6333 494.779 2 10 -5 -9-487.438 740.629 2 10 5 -9 865.044 631.623 2 -10 -5 9 467.376 513.647 9 10 -5 -8 201.217 336.610 2 -10 -5 8 869.979 622.717 9 10 -5 -7 27531.1 2631.74 2 -10 -5 7 28628.6 2842.30 9 -10 5 7 23983.2 2493.67 6 -10 5 6-25.9324 449.502 6 -10 -5 6 120.181 401.293 9 10 -5 -6-59.0595 431.429 2 10 -5 -6 382.422 349.564 1 -10 5 5 160.814 275.972 6 -10 -5 5 1036.22 617.066 9 10 -5 -5 99.7075 226.487 1 10 -5 -5 548.671 524.806 2 -10 5 4 55.7025 335.095 6 10 -5 -4 610.852 449.871 1 10 -5 -4-45.7621 427.983 2 -10 -5 4 861.028 596.545 9 10 5 -3 26600.6 2643.85 5 10 -5 -3 28003.8 2325.41 2 10 -5 -3 27050.6 2412.31 1 -10 -5 3 28683.2 2964.70 8 -10 -5 3 28226.0 2607.74 9 -10 5 3 26870.0 2600.29 6 -10 5 2 665.870 261.702 6 10 5 -2 326.441 307.591 5 -10 -5 2 633.561 463.438 9 -10 -5 2 923.179 716.965 8 10 -5 -2 423.770 386.180 2 10 -5 -2 27.3851 286.999 1 10 5 -1 124.897 271.829 5 -10 5 1-95.8612 291.330 6 10 -5 -1 402.067 325.811 2 10 -5 -1 614.786 429.988 1 -10 -5 1 1389.78 768.498 8 -10 -5 1 1364.30 618.837 9 10 5 0 938.997 687.304 5 10 -5 0 597.703 243.969 2 10 -5 0 444.979 434.719 1 -10 -5 0 1318.55 760.133 8 -10 -5 0 332.443 277.829 9 -10 5 0 471.143 424.591 6 10 -5 1 11881.2 2335.50 5 10 -5 1 14308.7 2274.04 4 10 -5 1 11388.2 1717.99 1 -10 -5 -1 11474.1 1569.79 9 -10 -5 -1 12349.6 2021.52 8 -10 5 -1 11764.6 1718.85 6 10 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947.025 5 10 -5 10 431.848 390.228 4 10 6 -14 1179.35 847.719 2 10 -6 -13 621.905 518.502 2 10 6 -13 268.614 560.808 2 10 -6 -12 164.802 519.795 2 10 6 -12 1630.78 1009.56 2 10 -6 -11 282.848 390.041 2 10 6 -11 449.439 699.684 2 -10 -6 10 4032.84 1250.47 9 10 -6 -10 3286.29 1031.88 2 10 6 -10 4300.77 1261.51 2 -10 6 9 898.638 684.242 6 -10 -6 9 224.733 704.700 9 10 -6 -9-204.511 537.976 2 -10 6 8 672.244 591.393 6 -10 -6 8 142.161 640.452 9 10 -6 -8-90.5810 493.569 2 -10 6 7 3202.77 1008.63 6 -10 -6 7 6951.34 1562.55 9 10 -6 -7 5317.63 1160.07 2 -10 6 6 2711.15 855.074 6 -10 -6 6 3214.01 1009.67 9 10 -6 -6 3627.55 751.985 1 10 -6 -6 2287.48 756.745 2 -10 6 5 1893.30 831.395 6 -10 -6 5 1030.01 578.828 9 10 -6 -5 834.228 475.034 1 10 -6 -5 677.505 416.552 2 -10 6 4 301.705 396.609 6 -10 -6 4 124.573 308.405 9 -10 -6 4 24.5743 349.635 8 10 -6 -4 394.837 436.593 1 10 -6 -4 30.6081 362.358 2 -10 6 3 3142.20 973.343 6 10 6 -3 2197.66 785.910 5 -10 -6 3 4399.72 1110.54 9 -10 -6 3 2090.07 786.495 8 10 -6 -3 3379.82 872.252 1 10 -6 -3 3188.22 857.295 2 10 6 -2 1852.56 705.883 5 -10 6 2 1999.19 710.131 6 -10 -6 2 2265.18 857.395 9 -10 -6 2 2327.96 952.610 8 10 -6 -2 913.759 467.149 1 10 -6 -2 1777.80 672.854 2 10 6 -1 3783.47 1061.05 5 -10 6 1 3983.81 1012.86 6 10 -6 -1 3451.14 1031.39 1 10 -6 -1 4859.79 954.557 2 -10 -6 1 5477.52 1319.85 8 -10 -6 1 4039.00 981.400 9 10 6 0 618.502 467.613 5 10 -6 0-712.369 710.082 1 10 -6 0 381.005 345.993 2 -10 -6 0 936.226 662.809 8 -10 -6 0-694.306 637.729 9 -10 6 0 393.394 492.128 6 10 -6 1 5378.36 1224.77 1 -10 -6 -1 8122.08 1707.08 8 -10 -6 -1 7116.80 1287.79 9 -10 6 -1 7073.42 1344.04 6 10 -6 2 6999.06 1418.62 1 -10 -6 -2 5904.26 1453.23 8 -10 -6 -2 6447.72 1173.37 9 -10 6 -2 8705.83 1584.73 6 10 -6 3 2504.34 925.195 5 10 -6 3 3064.28 947.670 1 -10 -6 -3 3068.38 972.847 8 -10 -6 -3 3774.16 958.244 9 -10 6 -3 4853.09 1174.18 6 10 -6 4-959.047 881.902 5 10 -6 4-384.486 679.654 1 -10 -6 -4 534.565 429.526 8 -10 6 -4 1158.24 592.889 6 10 -6 5 8824.13 2005.26 5 10 -6 5 11133.8 2262.71 4 -10 -6 -5 10484.2 2049.70 8 10 -6 5 10041.6 1776.13 1 10 -6 6 7061.97 1799.98 5 10 -6 6 4561.93 1433.86 4 -10 -6 -6 6284.08 1652.92 8 10 -6 6 4602.73 1310.53 1 10 -6 7 760.312 746.316 5 10 -6 7-725.368 794.468 4 -10 -6 -7-18.1674 428.909 8 10 -6 7-690.418 786.497 1 10 -6 8 235.955 499.240 5 10 -6 8-978.697 890.525 4 -10 -6 -8 28.5492 825.682 8 10 -6 9 3081.42 1163.55 5 10 -6 9 3929.20 1402.54 4 10 -6 10 1243.64 828.770 5 10 -6 10 649.437 653.587 4 10 7 -13 2688.36 1212.36 2 10 -7 -12 2782.84 1118.71 2 10 7 -12 2948.74 1187.22 2 -10 7 11 1340.64 808.464 6 -10 -7 11 1131.03 837.999 9 10 -7 -11 1221.43 682.911 2 10 7 -11 1742.08 912.401 2 -10 7 10 6015.57 1454.33 6 -10 -7 10 6075.45 1565.92 9 10 -7 -10 6469.92 1505.53 2 -10 7 9 10126.2 1882.97 6 -10 -7 9 10759.0 2024.13 9 10 -7 -9 10113.1 1728.15 2 -10 7 8 5311.07 1366.25 6 -10 -7 8 5666.05 1529.53 9 10 -7 -8 5396.46 1248.20 2 -10 7 7 130.307 465.434 6 -10 -7 7 35.4893 531.198 9 10 -7 -7 1193.63 702.747 2 -10 7 6 1031.14 732.691 6 -10 -7 6 811.707 666.410 9 10 -7 -6 124.769 438.635 2 -10 7 5 6176.41 1370.52 6 -10 -7 5 6026.70 1438.14 9 10 -7 -5 6668.93 1244.73 1 10 -7 -5 6775.33 1278.67 2 -10 7 4 8423.10 1634.55 6 -10 -7 4 10913.5 1857.13 9 -10 -7 4 10739.7 1739.95 8 10 -7 -4 9876.78 1550.99 2 10 -7 -4 8493.69 1409.14 1 -10 7 3 15.6868 395.231 6 -10 -7 3 47.6631 331.941 9 -10 -7 3-409.158 567.558 8 10 -7 -3 260.294 301.277 2 10 -7 -3 127.838 382.034 1 -10 7 2 1695.00 753.044 6 -10 -7 2 2438.43 915.082 8 -10 -7 2 1293.95 646.853 9 10 -7 -2 2030.68 644.881 2 10 -7 -2 2276.25 743.979 1 10 7 -1 5137.73 1139.02 5 -10 7 1 5401.52 1292.88 6 -10 7 1 6387.94 1550.74 3 10 -7 -1 5158.93 1025.07 2 10 -7 -1 4903.23 1144.08 1 -10 -7 1 6181.10 1446.44 8 -10 -7 1 4808.16 1263.23 9 -10 7 0 2123.00 983.754 3 10 7 0 1413.08 715.336 5 10 -7 0 808.397 539.349 1 -10 -7 0 1532.52 833.543 8 -10 -7 0 513.551 329.556 9 -10 7 0 1753.17 936.427 6 -10 7 -1 704.063 721.329 3 10 -7 1-648.927 717.179 1 -10 -7 -1 786.850 622.235 8 -10 -7 -1-464.408 596.929 9 -10 7 -1 1263.61 716.278 6 -10 7 -2 1142.48 959.824 3 10 -7 2 77.9054 436.276 1 -10 -7 -2 324.504 566.536 8 -10 -7 -2-805.628 602.008 9 -10 7 -2 835.276 813.594 6 -10 7 -3 1363.09 1011.55 3 10 -7 3 1310.44 630.701 1 -10 -7 -3 858.601 511.240 9 -10 -7 -3 1031.41 813.543 8 -10 7 -3 1321.91 642.429 6 -10 7 -4 6022.82 1605.00 3 10 -7 4 3370.63 1056.81 5 -10 -7 -4 5163.81 1221.72 9 -10 -7 -4 5617.71 1554.04 8 -10 7 -4 5619.75 1434.88 6 -10 7 -5 637.466 766.967 3 10 -7 5-682.385 706.077 5 -10 -7 -5 545.603 559.511 8 10 -7 6 565.956 619.768 5 -10 -7 -6 168.851 558.154 8 10 -7 7 352.181 578.228 5 -10 -7 -7 1005.09 792.955 8 10 -7 8 5375.21 1662.32 5 10 -7 9 1973.90 1151.86 5 10 8 -12 931.960 864.671 2 -10 8 11 1054.61 739.255 6 -10 -8 11 1266.69 810.514 9 10 -8 -11 407.132 751.366 2 -10 8 10 3090.86 1129.14 6 -10 -8 10 3630.75 1250.47 9 10 -8 -10 4966.97 1424.82 2 -10 8 9 1906.23 899.070 6 -10 -8 9 3219.55 1161.62 9 10 -8 -9 2818.40 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2928.33 4 -11 0 3 24442.3 1839.59 6 11 0 -2 422.035 490.549 4 11 0 -2-605.258 953.323 5 11 0 -2 3.71251 356.959 2 11 0 -1 850.553 478.868 4 11 0 -1-17.7467 590.342 5 11 0 -1 282.124 328.582 2 11 0 0 444.187 548.124 4 11 0 0-778.660 771.180 5 11 0 0 340.772 357.990 2 11 0 1 22160.7 3121.08 5 11 0 1 21008.1 2509.58 4 11 0 1 22923.0 1916.23 2 11 0 2-272.404 631.984 5 11 0 2 842.701 454.124 2 11 0 3 623.389 706.944 5 11 0 4-199.952 725.763 5 -11 0 -4 166.231 375.130 8 11 0 5 25227.0 3504.30 5 -11 0 -5 23862.9 2890.18 8 -11 0 -6-654.527 607.825 8 -11 0 -7-340.002 431.432 8 11 0 7 307.262 277.884 1 -11 0 -8 172.146 373.095 8 11 0 8 164.081 484.818 1 -11 0 -9 20272.2 2848.82 8 11 0 9 16184.9 2135.67 1 -11 0 -10 294.977 613.673 8 11 0 10 399.664 398.870 1 -11 0 -11 9.94693 412.433 8 11 1 -15 2936.86 1110.46 2 11 -1 -15 2282.19 1017.51 2 11 -1 -14 954.448 649.982 2 11 1 -14-109.950 584.125 2 11 -1 -13 1343.39 766.935 2 11 1 -13 279.851 461.841 2 11 -1 -12 145.471 375.889 2 11 1 -12-282.380 542.412 2 11 -1 -11 4650.07 1223.36 2 11 1 -11 4653.70 1354.87 2 11 -1 -10 630.734 522.052 2 11 1 -10 61.3028 334.219 2 11 -1 -9 7096.45 1404.46 2 11 1 -9 9150.21 1643.65 2 11 -1 -8 2541.15 926.173 2 11 1 -8 1504.90 775.370 2 11 1 -7 743.135 531.580 4 11 -1 -7 716.033 691.630 2 11 1 -7 252.097 430.773 2 11 1 -6 2026.55 796.196 4 11 -1 -6 2998.80 939.260 2 11 1 -6 3136.36 933.877 2 11 1 -5 3075.59 987.482 4 11 -1 -5 3104.27 1030.29 4 11 -1 -5 2571.29 784.348 2 11 1 -5 3181.47 886.638 2 11 1 -4 537.580 608.109 4 -11 1 4 363.261 316.079 6 11 -1 -4-222.070 376.013 4 11 -1 -4 56.7915 253.453 2 11 1 -4 620.163 444.683 2 11 -1 -3 132.322 567.104 4 -11 1 3 120.051 355.731 6 11 -1 -3 58.0380 290.658 2 11 1 -3 39.6117 351.665 2 -11 1 2 1655.90 501.504 6 11 -1 -2 1603.15 796.379 4 11 1 -2 1286.30 680.932 4 11 -1 -2-1.73971 890.120 5 11 1 -2 1122.42 593.631 5 11 -1 -2 1767.35 659.167 2 11 1 -2 703.209 342.490 2 11 -1 -1 690.490 571.625 4 11 -1 -1 449.945 463.650 5 11 1 -1 762.344 635.689 5 11 -1 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538.519 4 14 1 2-339.248 714.988 4 14 -1 2 1036.36 1220.47 5 14 1 2 1674.39 1214.75 5 14 -1 3 1839.00 1104.82 4 14 1 3-1472.11 1231.01 4 14 -1 3 1441.93 1262.14 5 14 1 3 1178.83 1265.34 5 14 -1 3 388.002 386.567 1 14 -2 -10 1105.85 729.693 2 14 2 -10 1074.54 681.031 2 14 -2 -9 1774.92 959.763 2 14 2 -9 2130.53 927.974 2 14 -2 -8 254.417 427.385 2 14 2 -8-49.4955 464.937 2 14 -2 -7 6388.91 1460.33 2 14 2 -7 8325.13 1738.54 2 14 -2 -6 4141.48 1175.58 2 14 2 -6 4257.29 1185.35 2 14 2 -5 2302.33 1046.11 4 14 -2 -5 4131.60 1055.60 2 14 2 -5 3102.73 1131.66 2 14 2 -4 1324.78 820.414 4 14 -2 -4 520.131 535.348 4 14 -2 -4 1195.23 615.073 2 14 2 -4 875.756 685.216 2 14 2 -3 3578.81 1275.85 4 14 -2 -3 2910.67 1248.83 4 14 -2 -3 2994.17 877.821 2 14 2 -3 6079.61 1389.99 2 14 2 -2 4424.31 1437.20 4 14 2 -2 4462.91 1553.73 5 14 -2 -2 4969.76 1473.02 4 14 2 -2 5631.87 1348.78 2 14 2 -1 5353.28 1465.39 4 14 2 -1 4341.04 1601.50 5 14 -2 -1 2872.20 1206.40 4 14 2 -1 4840.71 1227.60 2 14 -2 0 1487.47 818.334 4 14 2 0 382.924 483.046 4 14 -2 0 182.855 981.761 5 14 2 0-147.869 800.399 5 14 -2 1 872.254 765.015 4 14 2 1-271.259 737.100 4 14 -2 1 1860.40 1299.68 5 14 2 1 1399.49 1014.59 5 14 -2 1 532.121 331.344 1 14 -2 2 1504.47 1061.37 4 14 -2 2 1299.23 1032.32 5 14 2 2 1494.48 1133.73 5 14 -2 2 1050.30 538.317 1 14 -2 3 1571.43 911.824 4 14 -2 3 4271.11 1868.40 5 14 2 3 2316.63 1352.00 5 14 -2 3 1259.79 606.939 1 -14 3 10 82.8790 493.186 6 14 -3 -10-566.909 602.845 2 -14 3 9 1072.36 700.543 6 14 3 -9 273.958 474.923 2 14 -3 -9 1672.62 873.707 2 14 3 -8 854.772 734.137 2 14 -3 -8 522.070 547.271 2 14 3 -7 490.246 342.828 2 14 -3 -7 1124.31 659.948 2 14 3 -6 942.388 632.552 2 14 -3 -6 1913.21 813.976 2 14 3 -5 1579.21 804.338 4 14 3 -5 1744.63 796.311 2 14 -3 -5 1167.08 607.137 2 14 3 -4 383.085 530.647 4 14 3 -4 167.340 398.524 2 14 -3 -4 419.916 474.611 2 14 3 -3 1719.52 864.610 4 14 3 -3 750.093 487.341 2 14 -3 -3 1376.71 660.326 2 14 3 -2 2513.22 1010.98 4 14 3 -2 1168.63 875.567 5 14 -3 -2 1817.03 1070.86 4 14 -3 -2 795.511 504.312 1 14 3 -2 1824.47 864.528 2 14 3 -1 244.857 551.810 5 14 -3 -1 439.483 891.308 4 14 -3 -1-0.53000 456.760 1 14 3 -1-649.467 656.782 2 14 3 0 536.643 781.737 5 14 -3 0-86.8173 681.233 4 14 -3 0-1059.72 592.622 1 14 -3 1 2230.96 1435.80 5 14 3 1 2382.47 1251.89 5 14 -3 1 1163.92 1019.77 4 14 -3 1 816.494 589.023 1 14 -3 2 2353.82 1488.42 5 14 3 2 3488.35 1523.99 5 14 -3 2 2386.78 1254.08 4 14 -3 2 2410.82 877.970 1 14 3 3 1511.56 1312.98 5 -14 4 11 607.527 654.188 6 -14 4 10-103.599 439.562 6 -14 4 9 256.333 324.443 6 14 -4 -9 2823.43 1144.24 2 -14 4 8 786.144 483.080 6 14 4 -8 814.887 586.311 2 14 -4 -8 1024.64 778.412 2 14 4 -7 1152.10 863.188 2 14 -4 -7 303.212 470.101 2 14 4 -6 4850.11 1381.27 2 14 -4 -6 3854.36 1107.01 2 14 -4 -5 1590.83 662.969 1 14 4 -5 493.272 481.952 2 14 -4 -5 2345.81 899.495 2 14 4 -4 196.392 462.810 4 14 -4 -4-466.654 377.433 1 14 4 -4-271.268 572.303 2 14 -4 -4 1323.13 725.093 2 14 4 -3 1081.14 674.468 4 14 4 -3 822.601 500.887 2 14 -4 -3 627.945 449.830 1 14 4 -2 1026.47 848.613 5 14 -4 -2 890.377 586.291 1 14 4 -2 254.740 581.897 2 14 4 -1 204.046 486.986 5 14 -4 -1 1124.66 627.373 1 14 4 0 345.839 760.944 5 14 -4 0-661.835 822.582 4 14 -4 0 290.467 355.532 1 14 4 1 192.789 444.825 5 14 -4 1 1838.39 1159.94 4 14 -4 1 776.089 757.494 1 14 4 2 1304.22 1004.34 5 14 -4 2 1540.78 761.157 1 14 4 3-87.1819 498.858 5 -14 5 10-260.306 435.196 6 -14 5 9 2433.34 961.941 6 -14 5 8-189.932 348.525 6 14 -5 -8-1126.56 789.232 2 -14 5 7 185.994 415.284 6 14 -5 -7-930.991 708.634 2 14 -5 -6 258.929 397.601 2 14 5 -6-335.136 587.791 2 14 -5 -5 3562.62 979.087 2 14 5 -5 3798.21 1327.28 2 14 5 -4-731.441 921.621 2 14 -5 -4 68.5012 365.047 1 14 -5 -3 660.571 667.475 1 14 5 -3-3043.11 1438.12 2 14 -5 -2 0.62462 396.607 1 14 5 -2-3695.85 1353.05 2 14 5 -1 998.297 845.541 5 14 5 -1-473.271 943.009 2 14 -5 -1 2334.96 970.366 1 14 5 0 181.840 641.691 5 14 -5 0 962.866 634.962 1 14 5 1-770.189 679.614 5 14 -5 1-0.65149 367.531 1 14 5 2 419.821 669.592 5 -14 6 8-28.6187 409.442 6 -14 6 7-103.001 458.461 6 14 -6 -7 764.150 605.850 2 -14 6 6 956.571 651.205 6 14 -6 -6 152.162 285.181 2 -14 -6 5 66.6801 346.807 9 14 -6 -5 15.3635 287.353 2 14 6 -5 338.395 429.542 2 -14 -6 4 461.685 628.348 9 14 6 -4-2822.97 1214.93 2 14 -6 -3 1693.74 887.467 1 14 -6 -2 1410.64 884.394 1 14 -6 -1 469.316 733.350 1 14 -6 0 0.68841 447.282 1 14 6 2 476.496 889.795 5 -14 7 6-4.19444 331.413 6 14 -7 -6 1184.38 658.673 2 -14 -7 5 222.615 420.846 9 -14 -7 4 6.68674 473.108 9 14 -7 -2 366.891 503.958 1 15 0 -8-727.336 749.066 2 15 0 -7 439.343 332.206 2 15 0 -6-2054.78 871.900 2 15 0 -6-1354.32 922.865 4 15 0 -5 264.639 306.754 2 15 0 -5-74.4905 589.546 4 15 0 -4-296.928 517.513 2 15 0 -4-132.583 396.747 4 15 0 -3-86.6285 451.079 2 15 0 -3 1358.64 819.046 4 15 0 -2-1013.96 768.385 4 15 0 -1 1129.16 1008.80 4 15 0 -1 295.271 640.343 5 15 0 0 1444.34 864.829 4 15 0 0 215.482 639.307 5 15 -1 -8-1170.95 706.543 2 15 1 -8-776.324 699.000 2 15 -1 -7-242.897 365.389 2 15 1 -7 1590.78 800.520 2 15 -1 -6-332.914 409.661 2 15 1 -6 2485.96 1100.64 2 15 -1 -5 1075.47 596.812 2 15 1 -5-140.214 439.308 4 15 -1 -4 43.3088 360.556 2 15 1 -4 581.421 755.818 4 15 -1 -4-881.128 828.035 4 15 1 -3 190.315 382.175 4 15 -1 -3 343.167 542.514 4 15 1 -2 1560.76 1012.04 4 15 -1 -2 1500.81 930.483 4 15 -1 -1 3484.26 1416.45 4 15 1 -1 3958.52 1512.20 4 15 1 -1 1805.55 1323.22 5 15 -1 0 2010.38 1170.86 4 15 1 0 2336.82 1283.00 4 15 1 0 2430.83 1379.68 5 15 -2 -8 836.223 686.706 2 15 -2 -7 853.600 735.920 2 15 2 -7 1037.68 824.008 2 15 -2 -6 413.792 443.834 2 15 2 -6 717.792 742.704 2 15 -2 -5 1412.79 646.592 2 15 2 -5 2195.08 1093.06 2 15 -2 -4 912.886 506.417 2 15 2 -4 917.383 713.551 4 15 2 -3 2039.03 915.446 2 15 2 -3 1425.31 984.151 4 15 -2 -3 875.057 974.688 4 15 2 -2 1572.39 890.127 2 15 2 -2 800.161 759.848 4 15 -2 -2-400.273 860.938 4 15 2 -1 431.813 574.764 4 15 2 -1-146.200 698.727 5 15 -2 -1 391.779 786.669 4 15 2 0-420.879 772.837 4 15 2 0-796.015 818.317 5 15 -3 -7 1794.29 893.101 2 15 3 -6 1258.92 801.425 2 15 -3 -6 903.502 620.351 2 15 3 -5-78.0910 415.867 2 15 -3 -5 1620.71 762.457 2 15 3 -4 678.999 621.330 2 15 -3 -4-736.124 582.921 1 15 3 -4 325.336 632.184 4 15 3 -3 1046.62 794.694 2 15 -3 -3 773.956 567.812 1 15 3 -3 2064.93 1027.11 4 15 3 -2 2595.37 1100.76 2 15 -3 -2 928.864 576.730 1 15 3 -2 2230.54 1116.28 4 15 3 -2 454.666 799.491 5 15 -3 -1 297.241 431.200 1 15 3 -1 152.222 383.148 4 15 3 -1-235.613 554.683 5 15 3 0-1174.85 846.542 4 15 3 0-869.693 819.920 5 15 -4 -7 547.674 577.510 2 15 -4 -6 1344.75 762.266 2 15 4 -5-215.248 591.121 2 15 -4 -5-201.154 465.150 1 15 -4 -5 915.907 614.493 2 15 -4 -4 462.466 448.913 1 15 4 -4 509.367 528.969 2 15 -4 -3-41.2093 312.403 1 15 4 -3 775.951 704.960 4 15 -4 -2-533.065 502.953 1 15 4 -2-409.413 688.311 2 15 4 -2 33.3550 447.378 4 15 4 -1-1363.62 916.708 5 15 4 0-430.804 631.011 5 15 -5 -6 382.992 337.736 2 15 -5 -4 1297.61 803.999 1 15 -5 -3-539.741 811.136 1 15 5 -2-570.604 660.573 2 16 0 -5-980.761 649.523 2 16 0 -5-765.241 765.672 4 16 0 -4 1458.93 1208.90 4 16 -1 -5-1388.49 725.802 2 16 1 -4 87.3077 303.516 2 16 1 -4 982.288 1037.74 4 0 0 0 0.00 0.00 0 TITL xk047 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 10.637593 9.909938 13.001880 90.0000 101.8061 90.0000 ZERR 1.00 0.000867 0.000714 0.000878 0.0000 0.0078 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H O F As UNIT 28.00 20.00 24.00 24.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 88748 _shelx_res_file ; TITL shelxt_a.res in P2(1)/n shelx.res created by SHELXL-2018/3 at 16:52:49 on 07-Nov-2023 CELL 0.71073 10.6376 9.9099 13.0019 90.000 101.806 90.000 ZERR 4.00 0.0009 0.0007 0.0009 0.000 0.008 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H O F AS UNIT 28 20 4 44 8 MERG 2 SHEL1000 0.75 FMAP 2 PLAN 20 SIZE 0.245 0.316 0.398 ACTA BOND CONF LIST 4 L.S. 10 TEMP -161.00 WGHT 0.044800 FVAR 3.83966 AS1 5 0.436358 0.400218 0.753905 11.00000 0.03538 0.03320 = 0.02547 -0.00178 0.00528 0.00097 AS2 5 0.362958 0.199437 0.510943 11.00000 0.04241 0.02917 = 0.02471 0.00008 0.00230 0.00690 F11 4 0.215457 0.261268 0.459475 11.00000 0.03832 0.05488 = 0.03367 -0.00158 -0.00084 0.00347 F4 4 0.479040 0.239761 0.791220 11.00000 0.05659 0.03831 = 0.03940 0.00259 0.00039 0.00661 F6 4 0.355951 0.324617 0.621196 11.00000 0.04685 0.07101 = 0.03281 -0.01981 -0.00487 0.01942 F1 4 0.505147 0.468251 0.869961 11.00000 0.06907 0.04824 = 0.03602 -0.01280 -0.00137 -0.00475 F7 4 0.426169 0.329601 0.454118 11.00000 0.05090 0.06010 = 0.06118 0.01149 0.02710 -0.00135 F5 4 0.293687 0.374044 0.788295 11.00000 0.04219 0.08754 = 0.05166 -0.01392 0.01875 0.00219 F3 4 0.570568 0.412150 0.703592 11.00000 0.04814 0.07752 = 0.06008 -0.00355 0.02671 -0.01537 O1 3 0.757246 0.638428 0.762108 11.00000 0.04340 0.03827 = 0.03310 -0.00658 0.00834 0.00539 F2 4 0.383610 0.548365 0.697788 11.00000 0.10923 0.04894 = 0.04489 0.00638 0.00485 0.02406 F8 4 0.511241 0.156914 0.576972 11.00000 0.06291 0.07320 = 0.05513 -0.01321 -0.01048 0.04104 F9 4 0.363974 0.094735 0.409252 11.00000 0.10567 0.05355 = 0.05061 -0.02415 -0.00497 0.02448 F10 4 0.298080 0.088727 0.581936 11.00000 0.11443 0.05801 = 0.07208 0.03124 0.01733 -0.02314 C7 1 0.797634 0.560632 0.716795 11.00000 0.02995 0.03306 = 0.02995 0.00447 0.00091 -0.00176 C1 1 0.846955 0.460768 0.659580 11.00000 0.03268 0.02552 = 0.02786 0.00165 0.00911 0.00304 C6 1 0.767768 0.409448 0.568679 11.00000 0.03782 0.03323 = 0.03093 0.00051 0.00546 0.00642 C2 1 0.973569 0.416435 0.696168 11.00000 0.03506 0.04109 = 0.03874 -0.00077 0.00583 -0.00028 C5 1 0.817284 0.311009 0.513188 11.00000 0.04942 0.04597 = 0.02924 -0.00415 0.00508 0.00671 C4 1 0.942573 0.266707 0.548878 11.00000 0.04863 0.04228 = 0.04085 -0.00053 0.01802 0.01381 AFIX 43 H3 2 0.976511 0.199599 0.510020 11.00000 -1.20000 AFIX 0 C3 1 1.019054 0.317564 0.639264 11.00000 0.03003 0.05032 = 0.05562 0.00013 0.00935 0.01378 H1 2 1.023077 0.460296 0.759741 11.00000 0.03554 H4 2 0.764697 0.280327 0.446196 11.00000 0.04923 H5 2 0.686906 0.441674 0.541816 11.00000 0.02596 H2 2 1.095794 0.280687 0.658943 11.00000 0.05182 HKLF 4 REM shelxt_a.res in P2(1)/n REM wR2 = 0.0949, GooF = S = 1.055, Restrained GooF = 1.055 for all data REM R1 = 0.0359 for 2658 Fo > 4sig(Fo) and 0.0496 for all 3328 data REM 206 parameters refined using 0 restraints END WGHT 0.0448 0.0000 REM Highest difference peak 0.815, deepest hole -0.611, 1-sigma level 0.111 Q1 1 0.4858 0.4005 0.8145 11.00000 0.05 0.81 Q2 1 0.3971 0.4645 0.6998 11.00000 0.05 0.74 Q3 1 0.4771 0.3296 0.8038 11.00000 0.05 0.69 Q4 1 0.4572 0.3125 0.7870 11.00000 0.05 0.67 Q5 1 0.3840 0.4144 0.6761 11.00000 0.05 0.65 Q6 1 0.4412 0.4947 0.7617 11.00000 0.05 0.61 Q7 1 0.4667 0.4757 0.7913 11.00000 0.05 0.60 Q8 1 0.4177 0.2025 0.5785 11.00000 0.05 0.58 Q9 1 0.3950 0.3374 0.6858 11.00000 0.05 0.56 Q10 1 0.4241 0.1533 0.5806 11.00000 0.05 0.56 Q11 1 0.3099 0.1561 0.4366 11.00000 0.05 0.51 Q12 1 0.4157 0.3178 0.7276 11.00000 0.05 0.49 Q13 1 0.3414 0.2896 0.4715 11.00000 0.05 0.46 Q14 1 0.8237 0.4512 0.6174 11.00000 0.05 0.45 Q15 1 0.3161 0.2253 0.4542 11.00000 0.05 0.45 Q16 1 0.3593 0.2549 0.6390 11.00000 0.05 0.44 Q17 1 0.4197 0.3461 0.5986 11.00000 0.05 0.43 Q18 1 0.3855 0.2858 0.5310 11.00000 0.05 0.41 Q19 1 0.3849 0.1131 0.5356 11.00000 0.05 0.41 Q20 1 1.0000 0.5000 0.5000 10.50000 0.05 0.41 ; _shelx_res_checksum 74459 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 As As1 0.43636(3) 0.40022(4) 0.75390(3) 0.03148(12) Uani d 1 . . As As2 0.36296(3) 0.19944(4) 0.51094(3) 0.03275(12) Uani d 1 . . F F11 0.21546(19) 0.2613(2) 0.45947(16) 0.0435(5) Uani d 1 . . F F4 0.4790(2) 0.2398(2) 0.79122(17) 0.0461(6) Uani d 1 . . F F6 0.3560(2) 0.3246(2) 0.62120(16) 0.0521(6) Uani d 1 . . F F1 0.5051(2) 0.4683(2) 0.86996(18) 0.0528(6) Uani d 1 . . F F7 0.4262(2) 0.3296(2) 0.4541(2) 0.0552(6) Uani d 1 . . F F5 0.2937(2) 0.3740(3) 0.7883(2) 0.0592(7) Uani d 1 . . F F3 0.5706(2) 0.4121(3) 0.7036(2) 0.0597(7) Uani d 1 . . O O1 0.7572(2) 0.6384(3) 0.76211(19) 0.0382(6) Uani d 1 . . F F2 0.3836(3) 0.5484(3) 0.6978(2) 0.0692(8) Uani d 1 . . F F8 0.5112(2) 0.1569(3) 0.5770(2) 0.0670(8) Uani d 1 . . F F9 0.3640(3) 0.0947(3) 0.4093(2) 0.0729(9) Uani d 1 . . F F10 0.2981(3) 0.0887(3) 0.5819(2) 0.0818(10) Uani d 1 . . C C7 0.7976(3) 0.5606(4) 0.7168(3) 0.0317(7) Uani d 1 . . C C1 0.8470(3) 0.4608(3) 0.6596(3) 0.0283(7) Uani d 1 . . C C6 0.7678(4) 0.4094(4) 0.5687(3) 0.0342(8) Uani d 1 . . C C2 0.9736(4) 0.4164(4) 0.6962(3) 0.0385(8) Uani d 1 . . C C5 0.8173(4) 0.3110(4) 0.5132(3) 0.0420(9) Uani d 1 . . C C4 0.9426(4) 0.2667(4) 0.5489(3) 0.0427(9) Uani d 1 . . H H3 0.976511 0.199599 0.510020 0.051 Uiso calc 1 . . C C3 1.0191(4) 0.3176(4) 0.6393(4) 0.0452(10) Uani d 1 . . H H1 1.023(3) 0.460(4) 0.760(3) 0.036(10) Uiso d 1 . . H H4 0.765(4) 0.280(4) 0.446(3) 0.049(12) Uiso d 1 . . H H5 0.687(3) 0.442(3) 0.542(3) 0.026(9) Uiso d 1 . . H H2 1.096(4) 0.281(4) 0.659(3) 0.052(13) Uiso 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 As1 0.0354(2) 0.0332(2) 0.02547(19) 0.00097(13) 0.00528(15) -0.00178(14) As2 0.0424(2) 0.0292(2) 0.02471(19) 0.00690(14) 0.00230(15) 0.00008(14) F11 0.0383(11) 0.0549(14) 0.0337(12) 0.0035(10) -0.0008(10) -0.0016(10) F4 0.0566(13) 0.0383(12) 0.0394(12) 0.0066(10) 0.0004(11) 0.0026(10) F6 0.0469(13) 0.0710(16) 0.0328(12) 0.0194(11) -0.0049(10) -0.0198(11) F1 0.0691(16) 0.0482(14) 0.0360(12) -0.0048(11) -0.0014(11) -0.0128(10) F7 0.0509(14) 0.0601(16) 0.0612(16) -0.0014(11) 0.0271(12) 0.0115(13) F5 0.0422(13) 0.088(2) 0.0517(15) 0.0022(12) 0.0188(12) -0.0139(14) F3 0.0481(14) 0.0775(19) 0.0601(16) -0.0154(12) 0.0267(12) -0.0035(14) O1 0.0434(14) 0.0383(15) 0.0331(13) 0.0054(11) 0.0083(11) -0.0066(11) F2 0.109(2) 0.0489(15) 0.0449(14) 0.0241(14) 0.0049(15) 0.0064(12) F8 0.0629(16) 0.0732(18) 0.0551(15) 0.0410(13) -0.0105(13) -0.0132(14) F9 0.106(2) 0.0535(16) 0.0506(15) 0.0245(14) -0.0050(15) -0.0241(13) F10 0.114(3) 0.0580(18) 0.0721(19) -0.0231(16) 0.0173(18) 0.0312(15) C7 0.0300(16) 0.0331(18) 0.0299(17) -0.0018(13) 0.0009(14) 0.0045(15) C1 0.0327(16) 0.0255(17) 0.0279(16) 0.0030(12) 0.0091(14) 0.0016(13) C6 0.0378(18) 0.0332(19) 0.0309(18) 0.0064(14) 0.0055(16) 0.0005(15) C2 0.0351(18) 0.041(2) 0.039(2) -0.0003(15) 0.0058(17) -0.0008(17) C5 0.049(2) 0.046(2) 0.0292(19) 0.0067(17) 0.0051(17) -0.0041(16) C4 0.049(2) 0.042(2) 0.041(2) 0.0138(17) 0.0180(19) -0.0005(17) C3 0.0300(18) 0.050(2) 0.056(2) 0.0138(16) 0.0094(18) 0.000(2) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 '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 F1 As1 F2 . . 94.86(12) ? F1 As1 F5 . . 94.24(12) ? F2 As1 F5 . . 90.62(14) ? F1 As1 F3 . . 94.15(13) ? F2 As1 F3 . . 90.25(14) ? F5 As1 F3 . . 171.47(12) ? F1 As1 F4 . . 94.44(11) ? F2 As1 F4 . . 170.69(12) ? F5 As1 F4 . . 89.01(13) ? F3 As1 F4 . . 88.77(12) ? F1 As1 F6 . . 179.15(10) ? F2 As1 F6 . . 84.43(11) ? F5 As1 F6 . . 85.32(11) ? F3 As1 F6 . . 86.31(11) ? F4 As1 F6 . . 86.28(10) ? F10 As2 F9 . . 95.68(17) ? F10 As2 F8 . . 90.21(16) ? F9 As2 F8 . . 95.17(13) ? F10 As2 F11 . . 90.11(14) ? F9 As2 F11 . . 93.85(12) ? F8 As2 F11 . . 170.89(11) ? F10 As2 F7 . . 170.83(14) ? F9 As2 F7 . . 93.44(14) ? F8 As2 F7 . . 89.94(14) ? F11 As2 F7 . . 88.30(11) ? F10 As2 F6 . . 85.86(14) ? F9 As2 F6 . . 176.91(11) ? F8 As2 F6 . . 87.49(10) ? F11 As2 F6 . . 83.45(10) ? F7 As2 F6 . . 84.98(12) ? As2 F6 As1 . . 148.45(12) ? O1 C7 C1 . . 179.0(4) ? C6 C1 C7 . . 118.6(3) ? C6 C1 C2 . . 122.9(3) ? C7 C1 C2 . . 118.6(3) ? C5 C6 C1 . . 118.1(3) ? C3 C2 C1 . . 117.4(3) ? C6 C5 C4 . . 119.4(4) ? C3 C4 C5 . . 121.8(4) ? C2 C3 C4 . . 120.5(3) ? 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 As1 F1 . 1.678(2) ? As1 F2 . 1.684(2) ? As1 F5 . 1.688(2) ? As1 F3 . 1.692(2) ? As1 F4 . 1.697(2) ? As1 F6 . 1.9147(19) ? As2 F10 . 1.671(3) ? As2 F9 . 1.682(2) ? As2 F8 . 1.688(2) ? As2 F11 . 1.690(2) ? As2 F7 . 1.693(2) ? As2 F6 . 1.909(2) ? O1 C7 . 1.109(4) ? C7 C1 . 1.403(5) ? C1 C6 . 1.399(5) ? C1 C2 . 1.404(5) ? C6 C5 . 1.380(5) ? C2 C3 . 1.374(5) ? C5 C4 . 1.390(5) ? C4 C3 . 1.380(6) ? 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 C7 C1 C6 C5 . . . . -179.9(3) ? C2 C1 C6 C5 . . . . 0.0(6) ? C6 C1 C2 C3 . . . . -0.5(6) ? C7 C1 C2 C3 . . . . 179.3(4) ? C1 C6 C5 C4 . . . . 0.0(6) ? C6 C5 C4 C3 . . . . 0.6(7) ? C1 C2 C3 C4 . . . . 1.1(6) ? C5 C4 C3 C2 . . . . -1.2(7) ?