#------------------------------------------------------------------------------ #$Date: 2024-10-25 05:03:37 +0300 (Fri, 25 Oct 2024) $ #$Revision: 295626 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572954.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1572954 loop_ _publ_author_name 'El Moutaouakil Ala Allah, Abderrazzak' 'Kariuki, Benson M.' 'Ameziane El Hassani, Issam' 'Alsubari, Abdulsalam' 'Guerrab, Walid' 'A. Said, Musa' 'Ramli, Youssef' _journal_coeditor_code TK4111 _journal_paper_doi 10.1107/S2414314624010150 _journal_year 2024 _chemical_absolute_configuration ad _chemical_formula_iupac 'C8 H8 Cl N O2' _chemical_formula_moiety 'C8 H8 Cl N O2' _chemical_formula_sum 'C8 H8 Cl N O2' _chemical_formula_weight 185.60 _chemical_name_systematic ; 2-Chloro-N-(4-hydroxyphenyl)acetamide ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _cell_angle_alpha 90 _cell_angle_beta 101.649(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.5088(6) _cell_length_b 5.1758(5) _cell_length_c 12.2175(14) _cell_measurement_reflns_used 1576 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.2060 _cell_measurement_theta_min 3.8830 _cell_volume 403.11(7) _computing_cell_refinement ; CrysAlis Pro (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlis Pro (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlis Pro (Rigaku OD, 2023) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2019/2 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.879 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0280 _diffrn_reflns_av_unetI/netI 0.0494 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 3642 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.682 _diffrn_reflns_theta_min 3.304 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.426 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.642 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlis Pro; Rigaku OD, 2023) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.529 _exptl_crystal_description plate _exptl_crystal_F_000 192 _exptl_crystal_size_max 0.450 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.070 _refine_diff_density_max 0.163 _refine_diff_density_min -0.185 _refine_ls_abs_structure_details ; Flack x determined using 510 quotients [(I^+^)-(I^-^)]/[(I^+^)+(I^-^)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack 0.11(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 1902 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0390 _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^)+(0.0294P)^2^+0.0021P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0694 _refine_ls_wR_factor_ref 0.0809 _reflns_number_gt 1487 _reflns_number_total 1902 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file tk4111.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21' _cod_database_code 1572954 _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 0.831 _shelx_estimated_absorpt_t_max 0.971 _shelx_hkl_file ; 0 -7 0 218.901 313.200 4 0 -7 -1 842.563 421.951 4 0 -7 1-608.893 443.758 4 0 -7 2 514.484 254.900 4 0 -7 -2 145.829 257.816 4 0 -7 -3 423.566 338.388 4 0 -7 3 158.797 416.985 4 0 -6 0 4408.92 726.616 4 0 -6 1 5821.96 781.368 4 0 -6 -1 6520.51 846.745 4 0 -6 -2 2109.56 517.414 4 0 -6 2 1361.43 504.703 4 0 -6 3 135.450 270.533 4 0 -6 -3 553.440 318.364 4 0 -6 -4 552.932 390.155 4 0 -6 4 664.574 426.121 4 0 -6 5 970.851 492.317 4 0 -6 -5 688.474 380.595 4 0 -6 6 3383.75 708.405 4 0 -6 -6 2198.31 486.047 4 0 -6 7-632.804 459.135 4 0 -6 -7-7.79830 177.092 4 0 -6 8 564.653 339.504 4 0 -6 -8 123.575 158.252 4 0 -5 0-465.991 351.753 4 0 -5 1 27762.2 1560.27 4 0 -5 -1 28116.2 1532.55 4 0 -5 -2 6959.29 812.125 4 0 -5 2 6422.17 827.748 4 0 -5 -3 7779.01 798.327 4 0 -5 3 8543.82 828.704 3 0 -5 3 8363.93 912.272 4 0 -5 4 3803.26 516.223 3 0 -5 -4 2933.97 542.400 4 0 -5 4 3278.16 638.053 4 0 -5 5 998.959 399.521 4 0 -5 -5 266.034 195.603 4 0 -5 -6 3987.78 596.620 4 0 -5 6 3443.18 710.585 4 0 -5 7 3833.05 679.980 4 0 -5 -7 3701.04 592.119 4 0 -5 8 1194.31 411.731 4 0 -5 -8 1294.30 393.135 4 0 -5 -9 1964.06 461.289 4 0 -5 9 2730.94 714.906 4 0 -5 10 542.135 415.526 4 0 -5 -10 1455.96 379.548 4 0 -4 0 32401.0 1526.57 3 0 -4 0 33564.1 1486.89 4 0 -4 1 16849.1 1060.65 3 0 -4 -1 17053.3 1170.40 3 0 -4 -1 18591.6 1091.31 4 0 -4 1 19503.3 1163.63 4 0 -4 2 24176.9 1230.26 3 0 -4 2 27688.2 1405.64 4 0 -4 -2 27528.7 1308.72 4 0 -4 -2 26405.0 1483.82 3 0 -4 -3 9410.24 926.668 3 0 -4 3 11669.1 951.014 4 0 -4 -3 9631.87 790.271 4 0 -4 3 8602.06 710.436 3 0 -4 -4 2227.34 234.193 2 0 -4 -4 2560.57 443.580 4 0 -4 4 2446.48 476.231 4 0 -4 4 2434.99 364.823 3 0 -4 -5 9968.46 609.972 2 0 -4 -5 9938.59 799.505 4 0 -4 5 10162.1 905.561 4 0 -4 5 9077.76 665.433 3 0 -4 -6 1278.40 305.930 2 0 -4 6 1925.31 444.878 4 0 -4 -6 1323.99 341.280 4 0 -4 6 1504.22 291.622 3 0 -4 -7 429.454 247.839 4 0 -4 -7 641.094 246.738 2 0 -4 7 416.067 317.507 4 0 -4 -8 956.705 300.703 4 0 -4 -8 318.355 240.869 2 0 -4 -9 1726.12 389.911 4 0 -4 -10 993.725 299.706 4 0 -4 -11 671.029 315.447 4 0 -4 -12 248.876 266.893 4 0 -3 0-74.8359 135.411 3 0 -3 0-11.6246 158.777 4 0 -3 1 5565.17 559.884 4 0 -3 -1 4596.12 530.475 3 0 -3 1 5013.52 510.584 3 0 -3 -1 4841.34 493.805 4 0 -3 2 2823.18 433.744 4 0 -3 2 2255.09 353.736 3 0 -3 -2 2709.88 181.331 2 0 -3 -2 3218.87 418.728 4 0 -3 -3 44222.8 987.815 2 0 -3 -3 50098.7 1505.19 4 0 -3 3 48643.9 1600.33 4 0 -3 3 44622.8 1320.79 3 0 -3 4 11306.1 640.647 3 0 -3 -4 10849.9 590.153 2 0 -3 4 12189.3 855.442 4 0 -3 -4 12813.4 787.459 4 0 -3 -5 2799.56 355.992 2 0 -3 5 3266.44 430.092 4 0 -3 5 3124.92 348.569 3 0 -3 -5 3437.12 421.389 4 0 -3 -6 4852.86 504.583 2 0 -3 6 5987.69 592.889 4 0 -3 -6 6219.71 574.068 4 0 -3 -7 8939.42 735.126 2 0 -3 -7 10162.7 748.182 4 0 -3 -8 5802.94 622.173 2 0 -3 -8 6975.65 655.965 4 0 -3 -9 6177.18 637.006 4 0 -3 -10 3271.46 490.534 4 0 -3 -11 2851.06 507.384 4 0 -3 -12 4543.75 646.140 4 0 -3 -13 1988.62 463.669 4 0 -2 0 84781.3 1635.88 4 0 -2 0 77147.9 1636.69 3 0 -2 1 35741.0 1043.35 3 0 -2 1 37944.3 1113.98 4 0 -2 -1 36838.7 1065.97 4 0 -2 -2 15546.3 700.448 4 0 -2 2 14257.9 627.829 3 0 -2 2 14532.4 705.327 4 0 -2 3 34180.5 914.744 3 0 -2 -3 36850.2 1082.45 4 0 -2 4 135094. 2175.74 4 0 -2 -4 135936. 2136.28 4 0 -2 5 23877.6 944.581 4 0 -2 -5 26314.7 988.184 4 0 -2 -6 8276.75 584.554 4 0 -2 6 8093.94 590.071 4 0 -2 7 521.528 186.737 4 0 -2 -7 662.878 181.718 4 0 -2 -8 553.320 224.430 4 0 -2 8 804.136 226.366 4 0 -2 -9 646.057 226.082 4 0 -2 -10 1426.79 329.572 4 0 -2 -11 1210.17 354.378 4 0 -2 -12 5018.88 631.094 4 0 -2 -13 880.559 325.660 4 0 -2 -14 2174.38 496.214 4 0 -1 0 14.4959 87.5330 3 0 -1 0 12.6368 89.4033 4 0 -1 -1 165661. 1612.73 4 0 -1 1 161872. 1531.45 3 0 -1 2 20975.0 517.645 3 0 -1 -2 21747.1 617.868 4 0 -1 3 81603.8 1299.03 4 0 -1 -3 82391.1 1270.83 4 0 -1 -4 63347.7 1204.44 4 0 -1 4 61088.3 1204.83 4 0 -1 5 75016.6 1457.44 4 0 -1 6 384.633 157.602 4 0 -1 7 22603.9 925.547 4 0 -1 8 26553.6 1081.95 4 0 -1 -8 24356.3 1048.50 4 0 -1 -9 14282.8 850.888 4 0 -1 -10 3720.27 500.511 4 0 -1 -11 6572.43 671.141 4 0 -1 -12 4146.50 580.134 4 0 -1 -13 2513.46 492.816 4 0 -1 -14 269.120 296.780 4 0 0 3 12170.4 424.217 4 0 0 -3 12520.5 355.054 1 0 0 4 77347.6 1236.37 4 0 0 -4 78071.5 1000.89 1 0 0 5 87704.7 1484.28 4 0 0 -5 90551.8 1180.03 1 0 0 -6 72.9145 87.5756 1 0 0 6 127.173 105.732 4 0 0 -7 203.694 102.567 1 0 0 7 168.372 130.476 4 0 0 8 319.189 165.500 4 0 0 -8 106.970 96.7670 1 0 0 -9 2630.07 277.007 1 0 0 -9 2720.44 385.196 4 0 0 9 2431.45 380.150 4 0 0 -10 1165.00 303.268 4 0 0 -10 1388.59 215.022 1 0 0 -11 314.763 143.512 1 0 0 -11 494.288 236.942 4 0 0 -12 1484.11 220.931 1 0 0 -12 1411.25 387.382 4 0 0 -13 3739.16 610.437 4 0 0 -14 1696.74 488.294 4 0 0 -15 437.022 230.854 4 0 1 0 38.6308 74.9436 4 0 1 1 164886. 1670.54 4 0 1 -1 169828. 1596.53 3 0 1 2 22062.6 651.711 4 0 1 -2 20639.9 551.391 3 0 1 3 84055.9 1363.63 4 0 1 -3 85405.1 1197.80 3 0 1 -4 59950.2 1308.54 4 0 1 4 58570.8 1256.46 4 0 1 -4 60431.2 1114.47 3 0 1 -5 76778.0 1587.53 1 0 1 5 76938.6 1554.57 4 0 1 -5 74429.8 1354.93 3 0 1 6 631.535 179.236 4 0 1 -6 848.801 175.204 1 0 1 -6 828.050 182.778 3 0 1 -7 22212.6 944.881 1 0 1 7 22733.3 991.001 4 0 1 -8 24227.1 1026.74 1 0 1 8 25278.6 1115.46 4 0 1 -8 24293.7 1134.13 4 0 1 -9 13312.0 911.094 4 0 1 -9 13629.7 793.296 1 0 1 -10 3973.17 479.986 1 0 1 -10 3133.39 507.443 4 0 1 -11 5874.43 608.453 3 0 1 -11 5993.42 699.736 4 0 1 -11 7325.36 617.819 1 0 1 -12 4887.00 530.860 1 0 1 -12 3665.41 602.520 4 0 1 -12 4491.49 577.389 3 0 1 -13 2182.14 399.515 1 0 1 -13 2177.66 441.318 3 0 1 -13 2337.40 541.193 4 0 1 -14 489.478 250.867 3 0 1 -14 690.167 416.428 4 0 1 -15 828.047 368.865 3 0 1 -16 1889.16 507.229 3 0 2 0 79920.0 1562.88 4 0 2 1 39146.1 1148.98 4 0 2 -1 35354.2 1068.20 3 0 2 2 15301.3 737.575 4 0 2 -2 15249.4 700.663 3 0 2 3 34175.4 1150.97 4 0 2 -3 33698.1 1028.80 3 0 2 4 135996. 2379.28 4 0 2 -4 135715. 2099.31 3 0 2 5 25490.1 1084.98 4 0 2 -5 26941.1 976.710 3 0 2 6 8028.66 640.380 4 0 2 -6 7993.29 564.481 3 0 2 -6 7944.62 679.350 1 0 2 7 547.386 191.711 4 0 2 -7 808.888 332.663 1 0 2 8 782.232 225.186 4 0 2 -8 601.694 291.587 1 0 2 -9 73.7888 224.454 1 0 2 -9 306.703 157.916 3 0 2 -10 1819.33 428.978 1 0 2 -10 1522.85 335.027 3 0 2 -11 864.332 307.952 3 0 2 -11 1027.02 337.276 1 0 2 -12 5725.63 673.258 3 0 2 -12 5542.45 667.877 1 0 2 -13 242.102 225.781 3 0 2 -13 970.732 343.721 1 0 2 -14 1476.05 407.729 3 0 2 -15 622.784 311.772 3 0 3 0 99.2144 161.441 4 0 3 1 5050.63 518.748 4 0 3 -2 2796.40 193.172 2 0 3 2 3153.02 441.726 4 0 3 3 44434.7 1593.34 4 0 3 -3 43507.4 1010.97 2 0 3 -4 11838.8 773.904 3 0 3 -4 11204.2 595.662 2 0 3 4 12119.4 867.908 4 0 3 -5 3236.30 366.038 2 0 3 5 3406.78 470.035 4 0 3 6 5051.03 357.399 1 0 3 -6 4779.77 651.834 1 0 3 6 4752.62 573.421 4 0 3 -6 4353.31 489.163 2 0 3 7 10313.6 401.626 1 0 3 -7 9489.85 892.249 1 0 3 -7 9419.04 736.004 2 0 3 -8 7308.53 682.436 3 0 3 -8 7695.34 833.114 1 0 3 -8 6443.25 654.177 2 0 3 -9 5722.76 645.396 3 0 3 -9 6024.74 784.356 1 0 3 -10 3206.34 518.317 3 0 3 -10 2859.00 536.180 1 0 3 -11 2307.58 508.664 3 0 3 -11 2671.41 587.195 1 0 3 -12 4370.74 641.129 3 0 3 -12 4253.63 633.533 1 0 3 -13 1944.15 440.835 3 0 3 -13 2535.32 541.435 1 0 3 -14 304.476 394.337 1 0 4 0 33352.0 1464.39 4 0 4 1 17534.5 1092.81 4 0 4 2 27041.7 1392.74 4 0 4 3 10844.5 912.642 4 0 4 -4 2247.79 421.744 3 0 4 -4 2264.11 260.289 2 0 4 4 2411.58 460.088 4 0 4 5 10798.3 746.859 1 0 4 -5 10275.0 643.460 2 0 4 -5 10097.6 835.661 3 0 4 -5 11293.4 1045.74 1 0 4 -6 2144.38 558.739 1 0 4 -6 1371.89 261.629 2 0 4 6 1449.77 276.371 1 0 4 -6 1501.10 325.391 3 0 4 7 504.432 130.356 1 0 4 -7 166.795 143.177 3 0 4 -7 277.851 153.086 2 0 4 -8 817.523 236.528 2 0 4 -8 826.324 289.008 3 0 4 8 711.438 121.693 1 0 4 -8 449.874 375.386 1 0 4 -9 869.780 422.942 1 0 4 -9 1489.00 421.543 3 0 4 -10 892.606 380.472 3 0 4 -10 873.032 471.060 1 0 4 -11 532.613 395.430 1 0 4 -11 237.497 247.421 3 0 4 -12-65.3519 395.771 1 0 4 -13-177.465 447.061 1 0 5 0 287.535 169.069 1 0 5 -1 26515.3 1578.44 1 0 5 1 25261.7 1502.22 1 0 5 -2 7559.36 901.429 1 0 5 2 6860.24 748.297 1 0 5 3 8244.57 814.432 1 0 5 -3 7904.94 906.966 1 0 5 -4 3308.80 617.349 1 0 5 4 3124.85 525.838 1 0 5 -5 544.358 295.115 1 0 5 5-52.4842 115.924 1 0 5 -6 3792.28 692.813 1 0 5 6 3677.85 491.146 1 0 5 -7 3036.87 651.317 1 0 5 -8 1173.72 519.164 1 0 5 -8 1226.97 472.003 3 0 5 -9 2845.79 677.225 1 0 5 -10 891.118 481.047 1 0 6 0 4272.77 756.589 1 0 6 1 6288.13 852.273 1 0 6 -1 6779.66 901.857 1 0 6 -2 1597.53 475.689 1 0 6 2 1877.06 487.151 1 0 6 -3 741.246 388.837 1 0 6 3 225.854 228.684 1 0 6 4 849.061 330.696 1 0 6 -4 559.715 304.943 1 0 6 5 1357.13 350.778 1 0 6 -5 1409.70 493.494 1 0 7 1-308.062 212.814 1 0 7 2 371.295 409.457 1 1 -6 -9 1942.68 414.856 4 1 -6 -8 1063.51 458.127 4 -1 -6 7 676.651 351.719 4 1 -6 -7-106.899 287.351 4 1 -6 -6 1539.39 365.901 4 -1 -6 6 1661.86 509.871 4 -1 -6 5 1259.41 588.809 4 1 -6 -5 849.758 324.927 4 -1 -6 4 387.804 331.465 4 1 -6 -4 598.154 313.065 4 -1 -6 3 2271.78 580.087 4 1 -6 -3 2446.24 524.459 4 -1 -6 2 6584.65 915.655 4 1 -6 -2 6925.97 816.651 4 1 -6 -1 1853.01 480.881 4 -1 -6 1 2281.63 601.152 4 -1 -6 0 1578.63 531.378 4 1 -6 0 408.025 355.169 4 1 -6 1 128.659 188.183 4 -1 -6 -1 670.048 345.217 4 -1 -6 -2 677.761 285.651 4 1 -6 2 739.251 310.382 4 1 -6 3 913.361 484.067 4 -1 -6 -3 1545.77 443.293 4 1 -6 4 1427.79 443.307 4 -1 -6 -4 1165.00 420.809 4 1 -6 5 1148.03 450.530 4 -1 -6 -5 1580.59 422.545 4 -1 -6 -6 201.417 162.089 4 1 -6 6 1234.66 632.152 4 1 -6 7 1332.22 547.668 4 1 -6 8 974.067 559.524 4 1 -5 -11-18.3099 98.6169 4 1 -5 -10 670.619 266.193 4 -1 -5 10 935.147 415.888 4 1 -5 -9 1797.77 456.013 4 -1 -5 9 1167.66 510.812 4 1 -5 -8 2270.22 432.831 4 -1 -5 8 2699.28 648.501 4 1 -5 -7 1464.73 418.317 4 -1 -5 7 1358.74 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1685.73 4 -2 1 5 44333.3 1008.54 4 -2 1 4 14242.4 500.974 4 -2 1 3 28963.0 590.593 4 -2 1 2 4015.29 169.101 4 2 1 -1 74370.3 1662.07 3 -2 1 1 72032.0 1285.92 1 2 1 0 3831.31 413.974 3 2 1 0 4106.94 375.963 4 -2 1 0 4086.73 339.395 1 2 1 1 5650.76 484.799 3 -2 1 -1 5240.87 217.538 4 2 1 1 5155.75 427.282 4 -2 1 -1 5879.04 425.753 1 2 1 1 5459.50 451.506 2 2 1 2 11509.6 669.749 2 2 1 2 10976.1 640.153 4 -2 1 -2 11769.9 413.818 4 -2 1 -2 10884.9 670.231 2 -2 1 -2 11735.2 615.222 1 -2 1 -3 12946.0 359.687 3 2 1 3 13391.9 786.048 2 -2 1 -3 13432.6 524.829 4 2 1 3 14108.3 756.863 4 -2 1 -3 12688.5 773.276 2 -2 1 -3 14359.3 707.558 1 -2 1 -4 39827.7 1455.02 2 -2 1 -4 39420.1 1009.33 4 2 1 4 39497.1 1311.03 4 -2 1 -4 40286.1 1220.37 1 -2 1 -5 8220.63 716.363 2 2 1 5 8290.00 637.578 4 2 1 5 7723.59 456.832 1 -2 1 -5 7716.70 568.746 1 -2 1 -6 23866.8 1266.67 2 2 1 6 24268.3 1137.99 4 2 1 6 21817.0 785.460 1 -2 1 -6 22865.7 981.059 1 -2 1 -7 42994.3 1800.06 2 2 1 7 43360.9 1609.12 4 -2 1 -7 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1413.39 404.777 2 -5 4 2 1149.39 395.151 1 5 4 -2 931.445 469.806 3 5 4 -1 675.655 302.535 2 -5 4 1 1048.09 364.361 1 5 4 0 5413.20 666.242 2 -5 4 0 6205.47 753.538 1 5 4 1 2310.67 507.374 2 -5 4 -1 3242.40 593.443 1 5 4 2 2976.70 602.967 2 -5 4 -2 3115.99 618.699 1 5 4 3 787.049 274.996 2 -5 4 -3 771.821 305.074 1 -5 4 -4 5645.50 770.602 1 -5 4 -5 917.270 383.850 1 5 5 -5 22.6145 181.077 3 5 5 -4 966.596 528.655 3 -5 5 3 432.346 311.234 1 -5 5 2 166.883 271.676 1 -5 5 1 1237.18 380.279 1 -5 5 0 1005.45 486.011 1 -5 5 -1 1880.78 477.828 1 6 -4 -10 426.334 372.527 3 6 -4 -9-132.161 259.249 3 6 -4 -8 44.8641 102.161 3 6 -4 -7 642.524 334.673 3 -6 -4 7 817.690 464.687 4 -6 -4 6 401.998 274.918 4 -6 -4 5 828.706 390.689 4 -6 -4 4 1805.80 531.082 4 -6 -4 3 8446.37 1115.90 4 6 -4 -3 7938.97 1005.33 2 6 -4 -2 702.008 483.201 2 -6 -4 2 1582.76 598.557 4 6 -4 -1 2994.97 694.260 2 -6 -4 1 4108.90 783.360 4 6 -4 0 4671.78 765.990 2 -6 -4 0 3762.81 735.688 4 6 -4 1 5755.09 834.587 2 -6 -4 -1 5631.00 823.795 4 6 -4 2 299.781 356.128 2 -6 -4 -2 356.608 200.204 4 6 -4 3 160.454 219.277 2 -6 -4 -3 495.880 425.630 4 6 -4 4 1016.17 381.660 2 6 -3 -11 198.060 257.511 3 6 -3 -10 435.238 266.693 3 -6 -3 10 813.332 399.387 4 6 -3 -9 1262.02 398.952 3 -6 -3 9 950.482 369.976 4 6 -3 -8 380.622 241.191 3 -6 -3 8 331.890 379.327 4 6 -3 -7 2493.75 487.064 3 -6 -3 7 2747.56 681.305 4 6 -3 -6 1113.80 295.378 3 -6 -3 6 1268.31 534.184 4 6 -3 -5 1803.49 397.921 3 -6 -3 5 1486.28 477.728 4 6 -3 -4 3861.32 505.338 3 -6 -3 4 4636.33 797.912 4 6 -3 -3 4947.35 509.030 3 -6 -3 3 4765.80 802.728 4 6 -3 -2-9.04504 294.530 2 -6 -3 2 789.119 430.355 4 6 -3 -1 502.751 309.274 2 -6 -3 1 242.899 333.706 4 6 -3 0 418.123 224.029 2 -6 -3 0 202.221 223.318 4 6 -3 1 287.099 346.831 2 -6 -3 -1 570.263 247.493 4 6 -3 2 1177.26 436.456 2 -6 -3 -2 1485.70 436.015 4 6 -3 3 456.171 393.708 2 -6 -3 -3-271.393 193.849 4 6 -3 4 1638.06 573.503 2 -6 -3 -4 1345.98 353.764 4 6 -3 5 840.217 392.157 2 -6 -3 -5 1747.80 427.705 4 -6 -3 -6 905.109 405.827 4 6 -2 -12-37.4234 282.119 3 -6 -2 12 20.3331 445.701 4 6 -2 -11 473.429 253.187 3 -6 -2 11-218.041 417.191 4 6 -2 -10 629.811 282.945 3 -6 -2 10 584.428 362.269 4 6 -2 -9 750.254 329.886 3 -6 -2 9 449.100 364.498 4 6 -2 -8 2493.69 516.639 3 -6 -2 8 2782.28 661.648 4 6 -2 -7 813.397 298.125 3 -6 -2 7 74.5803 180.222 4 6 -2 -6 915.249 310.164 3 -6 -2 6 1858.34 432.895 4 6 -2 -5 1411.46 325.922 3 -6 -2 5 723.045 393.603 4 6 -2 -4 3766.17 498.540 3 -6 -2 4 4352.52 678.397 4 6 -2 -3 1224.10 319.041 3 -6 -2 3 543.224 345.174 4 6 -2 -2 534.007 203.253 3 -6 -2 2 431.376 327.476 4 6 -2 -1 3622.61 672.344 2 -6 -2 1 2363.65 516.474 4 6 -2 -1 2759.67 365.495 3 6 -2 0 3180.65 361.298 3 6 -2 0 2933.82 599.712 2 -6 -2 0 2580.87 508.804 4 -6 -2 -1 5460.12 700.076 4 6 -2 1 5746.41 841.413 2 6 -2 2 10064.3 1090.64 2 -6 -2 -2 8872.70 808.080 4 6 -2 3 1785.45 479.780 2 -6 -2 -3 2755.48 467.295 4 6 -2 4 2867.96 593.936 2 -6 -2 -4 3595.06 524.338 4 6 -2 5 3951.43 804.229 2 -6 -2 -5 4717.07 612.046 4 6 -2 6 3667.48 760.318 2 -6 -2 -6 4276.74 624.874 4 -6 -2 -7 2171.27 443.606 4 -6 -2 -8 158.879 188.717 4 6 -1 -12 89.5458 160.036 3 6 -1 -11 8.83960 310.375 3 -6 -1 11-59.6190 335.904 4 6 -1 -10 660.938 384.701 3 -6 -1 10 639.513 319.545 4 6 -1 -9-185.808 227.481 3 -6 -1 9 508.178 314.514 4 6 -1 -8 476.882 253.610 3 -6 -1 8 452.025 286.752 4 6 -1 -7 2603.17 503.713 3 -6 -1 7 3407.50 614.379 4 6 -1 -6 4593.22 646.315 3 -6 -1 6 5357.54 676.071 4 -6 -1 6 5000.47 560.214 4 6 -1 -5 2697.60 461.206 3 -6 -1 5 3068.76 509.335 4 6 -1 -4 9626.63 846.373 3 -6 -1 4 8499.28 798.818 4 6 -1 -3 18652.1 1144.64 3 -6 -1 3 20066.9 1153.91 4 6 -1 -2 15188.3 997.062 3 -6 -1 2 14253.8 966.194 4 6 -1 -1 834.781 305.917 2 -6 -1 1 581.967 284.892 4 6 -1 -1 658.449 249.109 3 6 -1 0 3789.00 646.321 2 -6 -1 0 4326.52 534.658 4 6 -1 0 4180.88 479.528 3 6 -1 1 1380.32 450.085 2 -6 -1 -1 746.516 212.121 4 6 -1 2 3493.35 695.947 2 -6 -1 -2 3459.00 470.249 4 6 -1 3 885.912 322.110 2 -6 -1 -3 394.205 238.935 4 6 -1 4 781.417 388.034 2 -6 -1 -4 560.242 237.560 4 -6 -1 -5 4505.61 525.730 4 6 -1 5 5198.97 857.389 2 6 -1 6 3840.63 744.035 2 -6 -1 -6 3576.10 529.820 4 6 -1 7 1805.29 520.444 2 -6 -1 -7 1239.81 347.518 4 -6 -1 -8 3110.07 529.765 4 -6 -1 -9 5475.12 709.766 4 6 0 -12 79.4107 358.674 3 6 0 -11 303.125 259.279 3 6 0 -10 225.567 305.319 3 6 0 -9 1484.44 437.409 3 -6 0 9 842.289 316.192 4 6 0 -8 113.720 227.230 3 -6 0 8 357.754 208.523 4 -6 0 8 564.941 206.659 4 -6 0 7-10.7671 53.2297 4 -6 0 7-105.892 83.2654 4 6 0 -6 7172.12 840.610 3 -6 0 6 7598.94 697.369 4 -6 0 6 6045.71 495.550 4 6 0 -5 14505.4 1157.12 3 -6 0 5 11475.7 656.331 4 -6 0 4 206.654 169.099 4 6 0 -4 73.2667 209.111 3 6 0 -3 1154.29 353.938 3 -6 0 2 27852.7 1227.89 3 6 0 -2 27956.4 1483.26 3 -6 0 2 26588.5 1025.16 4 6 0 -1 2662.14 656.083 2 -6 0 1 3057.83 429.318 3 6 0 -1 2867.70 550.487 3 -6 0 0 8682.44 684.966 3 6 0 0 8834.52 654.509 4 6 0 0 9981.18 868.852 3 6 0 0 9301.47 1049.27 2 6 0 1-99.4884 327.700 2 -6 0 -1-31.8598 151.916 3 6 0 1 558.126 246.023 4 6 0 2 16695.6 1386.65 2 -6 0 -2 15517.3 897.228 3 6 0 2 13766.5 926.094 4 -6 0 -2 16800.8 800.539 4 -6 0 -3 3807.17 404.193 4 6 0 3 4748.97 798.748 2 -6 0 -3 3705.84 477.133 3 6 0 3 3932.50 539.649 4 6 0 4 1418.27 557.137 2 -6 0 -4 2056.98 299.257 4 6 0 5 1981.41 610.769 2 -6 0 -5 1679.27 288.988 4 -6 0 -6 4218.56 483.343 4 6 0 6 5637.46 933.130 2 6 0 7 486.173 380.401 2 -6 0 -7 725.426 233.421 4 -6 0 -8 2597.79 417.255 4 -6 0 -9 3018.14 485.728 4 -6 0 -10-300.920 240.420 4 6 1 -12 785.343 358.964 3 6 1 -11-375.364 280.870 3 6 1 -10 700.708 377.086 3 6 1 -9 195.320 340.550 3 6 1 -8 509.553 287.348 3 6 1 -7 3068.15 660.306 3 -6 1 6 5726.18 482.203 4 -6 1 6 5686.63 375.952 4 6 1 -6 4505.35 710.405 3 -6 1 5 3097.05 317.429 4 -6 1 5 3001.26 241.409 4 6 1 -4 8456.01 936.023 3 -6 1 4 8718.85 389.637 4 -6 1 4 8258.73 331.073 4 -6 1 3 19035.8 408.959 4 -6 1 3 19576.6 406.882 4 6 1 -2 12886.6 1136.55 3 -6 1 1 829.163 100.129 4 6 1 -1 1080.96 445.941 2 -6 1 1 921.248 95.1313 4 6 1 -1 1203.58 401.111 3 6 1 0 3897.59 696.821 2 -6 1 0 4121.23 224.096 4 6 1 0 3790.76 540.540 4 6 1 0 3765.11 608.383 3 6 1 1 806.770 353.559 2 6 1 1 1113.02 311.457 4 -6 1 -1 1215.40 145.758 4 6 1 2 4142.96 736.226 2 -6 1 -2 3001.27 280.978 4 6 1 3 268.707 363.771 2 6 1 4 156.668 216.180 2 -6 1 -5 4364.36 430.254 4 6 1 5 3874.66 754.739 2 -6 1 -6 3878.62 463.971 4 6 1 6 3913.54 853.648 2 6 1 7 1258.88 529.571 2 -6 1 -7 1214.87 302.861 4 6 2 -11-133.406 327.074 3 6 2 -10 863.341 499.554 3 6 2 -9 343.728 291.798 3 6 2 -8 3222.34 697.800 3 6 2 -7 798.146 353.641 3 6 2 -6 761.776 394.244 3 6 2 -5 1486.28 509.389 3 6 2 -4 4347.44 795.096 3 6 2 -3 1039.21 431.662 3 6 2 -2 852.429 396.754 3 6 2 -1 3253.39 608.314 2 6 2 -1 2401.21 614.249 3 6 2 0 3197.76 657.078 2 6 2 0 2985.18 569.849 3 6 2 1 4817.09 781.965 2 6 2 2 10323.8 1106.32 2 6 2 3 1932.95 487.134 2 6 2 4 3122.41 658.956 2 6 2 5 3840.05 756.916 2 6 2 6 5204.30 892.623 2 6 3 -9 2232.04 612.639 3 6 3 -8 127.372 239.481 3 6 3 -7 2575.51 651.499 3 6 3 -6 1558.91 549.685 3 6 3 -5 1958.69 554.411 3 6 3 -4 4854.61 937.831 3 6 3 -3 3879.60 795.678 3 6 3 -2 19.2557 73.0470 2 6 3 -2 879.950 540.146 3 6 3 -1 1129.19 384.702 2 6 3 -1 1809.98 485.941 3 6 3 0-38.9622 204.185 2 6 3 1 61.7236 186.996 2 6 3 2 869.623 329.388 2 6 3 3 423.098 217.532 2 6 3 4 1024.99 417.316 2 6 3 5 1544.03 468.406 2 6 4 -6 1269.00 539.034 3 6 4 -5 62.6694 343.449 3 6 4 -4 1847.71 646.865 3 6 4 -3 8214.21 1265.54 3 6 4 -3 8661.31 1016.88 2 6 4 -2 1527.76 490.796 2 6 4 -1 2863.88 639.748 2 6 4 0 3830.55 695.116 2 6 4 1 5258.40 831.977 2 6 4 2 326.704 219.309 2 6 4 3 812.111 349.435 2 6 4 4 914.392 423.009 2 7 -4 -5 641.084 297.522 2 7 -4 -4 24.8122 247.697 2 7 -4 -3 1540.54 523.005 2 7 -4 -2 891.125 398.531 2 7 -4 -1-200.084 219.197 2 7 -4 0-144.804 294.647 2 7 -4 1 322.657 308.935 2 7 -4 2-617.548 470.852 2 7 -3 -10-92.8339 328.712 3 7 -3 -9 230.627 346.568 3 -7 -3 9 743.174 661.945 4 7 -3 -8 623.233 335.645 3 -7 -3 8-308.505 344.398 4 -7 -3 7 84.7721 347.828 4 -7 -3 6 60.9070 108.318 4 -7 -3 5 179.299 345.291 4 -7 -3 4 2236.57 641.207 4 7 -3 -3 1175.86 554.249 2 -7 -3 3 1552.93 615.079 4 7 -3 -2 1945.38 656.588 2 -7 -3 2 1163.13 620.197 4 7 -3 -1 1953.02 630.107 2 -7 -3 1 1233.15 568.368 4 7 -3 0 388.197 246.223 2 -7 -3 0 444.453 388.020 4 7 -3 1 2008.90 600.987 2 -7 -3 -1 1445.35 434.871 4 7 -3 2 3033.71 643.086 2 -7 -3 -2 3055.70 604.357 4 7 -3 3 1188.67 517.692 2 -7 -3 -3 2088.19 578.229 4 -7 -3 -4 421.219 341.117 4 7 -2 -11 750.544 387.164 3 -7 -2 11 16.2302 194.056 4 7 -2 -10 629.917 323.398 3 -7 -2 10-182.617 307.702 4 7 -2 -9 653.286 282.459 3 -7 -2 9 1497.05 510.590 4 7 -2 -8 938.314 399.980 3 -7 -2 8 1122.94 428.607 4 7 -2 -7 118.118 343.274 3 -7 -2 7-237.103 280.779 4 7 -2 -6 1316.88 396.996 3 -7 -2 6 1234.90 437.128 4 7 -2 -5 795.450 345.701 3 -7 -2 5 889.812 394.915 4 7 -2 -4 417.569 321.543 3 -7 -2 4 27.1181 141.263 4 -7 -2 3 747.259 290.894 4 7 -2 -2 1072.86 546.304 2 -7 -2 2 941.623 287.447 4 7 -2 -1 5467.62 914.306 2 -7 -2 1 3554.35 578.885 4 7 -2 0-377.607 380.758 2 -7 -2 0-128.915 225.560 4 7 -2 1-259.291 458.741 2 -7 -2 -1 433.975 201.432 4 7 -2 2-203.487 417.452 2 -7 -2 -2 722.847 309.970 4 7 -2 3 1369.41 527.978 2 -7 -2 -3 1061.21 348.738 4 7 -2 4 4967.71 852.675 2 -7 -2 -4 3534.32 596.590 4 -7 -2 -5 1210.63 414.688 4 -7 -2 -6 4781.37 637.729 4 -7 -1 13 981.887 360.010 4 -7 -1 12-653.932 284.678 4 7 -1 -11 219.320 361.591 3 -7 -1 11 109.460 184.753 4 7 -1 -10 177.777 143.491 3 -7 -1 10 1120.34 398.990 4 7 -1 -9 1057.38 453.511 3 -7 -1 9 1519.58 528.521 4 7 -1 -8 1005.41 409.467 3 -7 -1 8 890.489 385.632 4 7 -1 -7 4620.06 766.501 3 -7 -1 7 5159.21 711.353 4 7 -1 -6 3131.63 592.853 3 -7 -1 6 3880.99 592.582 4 7 -1 -5 450.325 291.783 3 -7 -1 5-180.566 210.376 4 7 -1 -4 149.849 231.420 3 -7 -1 4 280.083 202.205 4 7 -1 -3 4398.71 629.728 3 -7 -1 3 3818.70 549.804 4 7 -1 -2 1154.67 492.543 2 -7 -1 2 990.588 322.034 4 7 -1 -1 1798.77 677.177 2 -7 -1 1 2085.28 381.634 4 7 -1 -1 2543.17 477.077 3 7 -1 0 2165.99 574.552 2 -7 -1 0 1725.37 359.101 4 7 -1 1 1648.75 527.424 2 -7 -1 -1 1707.87 391.926 4 7 -1 2 3942.84 761.996 2 -7 -1 -2 3144.43 443.867 4 -7 -1 -3 5380.18 591.913 4 7 -1 3 5087.10 879.110 2 7 -1 4 2721.44 630.326 2 -7 -1 -4 3086.16 493.790 4 -7 -1 -5 1287.70 334.666 4 -7 -1 -6 1959.86 382.753 4 -7 -1 -7 3527.26 522.743 4 7 0 -11 69.8607 396.687 3 7 0 -10-316.953 350.160 3 -7 0 10 298.852 204.745 4 7 0 -9 81.9056 113.922 3 -7 0 9 124.485 171.473 4 -7 0 8 5794.72 692.739 4 7 0 -8 5602.61 905.674 3 7 0 -7 2363.73 558.205 3 -7 0 7 1869.92 417.776 4 7 0 -6-101.945 205.474 3 -7 0 6-10.7838 175.184 4 7 0 -5 23602.8 1614.48 3 -7 0 5 22953.1 1095.00 4 7 0 -4-47.5026 249.779 3 7 0 -3 244.650 177.044 3 7 0 -2 658.994 382.975 2 7 0 -2-53.3749 234.770 3 7 0 -1 1864.41 546.819 2 7 0 -1 1249.46 386.664 3 7 0 0 591.461 494.871 2 7 0 0-37.8853 131.358 3 7 0 1 383.389 404.321 2 -7 0 -1 6.03750 105.184 4 7 0 2-155.553 334.681 2 -7 0 -2 542.097 208.983 4 7 0 3 418.840 220.566 2 -7 0 -3-63.5481 100.933 4 7 0 4-642.387 309.818 2 7 0 5-10.0112 351.144 2 7 1 -10 1141.27 465.978 3 7 1 -9 1408.04 518.183 3 7 1 -8 613.429 328.775 3 7 1 -7 4260.75 841.474 3 7 1 -6 4684.80 834.578 3 7 1 -5-85.1549 347.311 3 7 1 -4 335.378 341.043 3 7 1 -3 3346.95 654.812 3 7 1 -2 2364.80 584.952 2 7 1 -2 1685.33 529.987 3 7 1 -1 2006.14 656.855 2 7 1 -1 2350.57 619.144 3 7 1 0 1915.82 543.970 2 7 1 0 2067.15 491.174 3 7 1 1 1008.60 397.382 2 7 1 2 3576.43 691.719 2 7 1 3 5747.68 935.539 2 7 1 4 2605.31 605.256 2 7 2 -9 958.930 477.500 3 7 2 -8 906.846 382.660 3 7 2 -7 7.41450 300.726 3 7 2 -6 1477.49 480.176 3 7 2 -5 467.144 354.836 3 7 2 -4 157.838 252.969 3 7 2 -3 1111.80 526.708 3 7 2 -2 921.324 419.343 2 7 2 -2 507.537 352.545 3 7 2 -1 4843.61 833.932 2 7 2 -1 2924.92 660.639 3 7 2 0 158.637 178.042 2 7 2 1 35.4360 267.143 2 7 2 2 706.818 547.256 2 7 2 3 1140.49 513.592 2 7 2 4 4188.39 877.520 2 7 3 -6-425.604 310.504 3 7 3 -5 1182.66 506.591 3 7 3 -4 2383.67 746.746 3 7 3 -3 1610.98 525.603 2 7 3 -3 2244.44 764.944 3 7 3 -2 1220.34 483.534 2 7 3 -2 1549.82 625.740 3 7 3 -1 1599.73 596.610 2 7 3 0 39.0527 273.144 2 7 3 1 741.143 322.260 2 7 3 2 2375.89 593.340 2 7 3 3 2086.66 625.512 2 7 3 4 400.187 423.104 2 7 4 -4-141.737 239.885 2 7 4 -3-2.11840 498.354 2 7 4 -2 976.850 505.664 2 7 4 -1-573.253 293.092 2 7 4 0-75.4793 152.845 2 7 4 1 132.154 400.174 2 7 4 2-1042.26 452.858 2 -8 -3 6 1026.27 461.768 4 -8 -3 5 334.181 360.478 4 -8 -3 4 727.989 331.617 4 -8 -3 3-305.518 293.720 4 -8 -3 2 93.5622 137.828 4 -8 -3 1 24.4705 59.8906 4 -8 -3 0 710.343 282.853 4 -8 -2 8-200.752 432.687 4 -8 -2 7 1036.02 450.377 4 -8 -2 6 67.1483 216.181 4 -8 -2 5 1310.23 437.761 4 -8 -2 4-117.761 123.088 4 8 -2 -3-657.483 528.493 2 -8 -2 3 193.717 158.742 4 8 -2 -2 42.0175 490.808 2 -8 -2 2 406.004 198.864 4 -8 -2 1 1215.11 341.467 4 -8 -2 0 116.618 140.675 4 -8 -2 -1 1863.37 505.867 4 8 -1 -9 698.400 523.940 3 8 -1 -8 2041.77 661.942 3 8 -1 -7 340.279 362.871 3 8 -1 -6 789.535 313.557 3 8 -1 -5 292.335 189.284 3 8 -1 -3 215.284 445.567 2 8 -1 -2-417.395 461.739 2 8 -1 -1-106.529 302.512 2 8 0 -9 333.674 236.471 3 8 0 -8 3076.40 736.225 3 8 0 -7 2.31622 233.908 3 8 0 -6-6.60272 232.599 3 8 0 -5 1031.12 364.289 3 8 0 -4 96.6470 341.984 3 8 0 -3 99.6818 304.395 2 8 0 -3-176.945 177.731 3 8 0 -2 121.603 256.735 2 8 0 -2 466.134 237.633 3 8 0 -1 1546.85 522.008 2 8 0 0 1477.98 542.760 2 8 1 -8 1431.03 569.249 3 8 1 -7 210.170 432.422 3 8 1 -6 1451.64 484.668 3 8 1 -5 272.111 380.616 3 8 1 -4 767.752 414.794 3 8 1 -3 55.2923 286.995 2 8 1 -3 413.393 394.854 3 8 1 -2 726.842 413.617 2 8 1 -2 214.719 323.651 3 8 1 -1 782.287 406.797 2 8 1 -1-2.08178 234.226 3 8 2 -5 271.467 329.087 3 8 2 -4 1836.09 550.948 3 8 2 -3-105.191 415.793 2 8 2 -3 269.561 218.150 3 8 2 -2 281.623 460.967 2 8 2 -2 83.1220 261.832 3 0 0 0 0.00 0.00 0 TITL bmk2374_auto in P2(1) REM P2(1) (#4 in standard setting) CELL 0.71073 6.508799 5.175847 12.217522 90.0000 101.6492 90.0000 ZERR 2.00 0.000618 0.000453 0.001438 0.0000 0.0098 0.0000 LATT -1 SYMM -x, y+1/2,-z SFAC C H N O Cl UNIT 18.00 16.00 2.00 4.00 2.00 SIZE 0.07 0.20 0.45 TREF HKLF 4 END ; _shelx_hkl_checksum 53662 _shelx_res_file ; TITL bmk2374 in P2(1) shelx.res created by SHELXL-2019/3 at 13:35:51 on 08-Oct-2024 CELL 0.71073 6.5088 5.1758 12.2175 90.000 101.649 90.000 ZERR 2.00 0.0006 0.0005 0.0014 0.000 0.010 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O CL UNIT 16 16 2 4 2 MERG 2 HTAB C3 O2 EQIV $1 x, y-1, z HTAB N1 O2_$1 HTAB N1 Cl1 EQIV $2 -x+2, y+1/2, -z+2 HTAB O1 O1_$2 MPLA C1 C2 C3 C4 C5 C6 o1 MPLA C7 c8 N1 O2 conf n1 c7 c8 cl1 FMAP 2 PLAN 10 SIZE 0.070 0.200 0.450 ACTA BOND $H LIST 4 L.S. 4 TEMP 23.00 WGHT 0.029400 0.002100 FVAR 11.12085 C1 1 0.730085 0.369949 0.897977 11.00000 0.02503 0.02964 = 0.03599 0.00544 -0.00017 -0.00169 C2 1 0.598223 0.565354 0.917889 11.00000 0.03343 0.02892 = 0.03440 -0.00420 -0.00142 -0.00110 AFIX 43 H2 2 0.645995 0.688449 0.972562 11.00000 -1.20000 AFIX 0 C3 1 0.393973 0.578556 0.856337 11.00000 0.03040 0.03031 = 0.03834 -0.00253 0.00223 0.00339 AFIX 43 H3 2 0.305127 0.710757 0.869335 11.00000 -1.20000 AFIX 0 C4 1 0.323635 0.393244 0.775429 11.00000 0.02510 0.02678 = 0.03286 0.00357 0.00059 -0.00097 C5 1 0.456171 0.196374 0.757511 11.00000 0.03262 0.02660 = 0.03858 -0.00372 0.00069 -0.00216 AFIX 43 H5 2 0.408280 0.070786 0.703994 11.00000 -1.20000 AFIX 0 C6 1 0.659343 0.184403 0.818425 11.00000 0.02928 0.02542 = 0.04970 -0.00077 0.00788 0.00628 AFIX 43 H6 2 0.747984 0.051642 0.805778 11.00000 -1.20000 AFIX 0 C7 1 -0.006549 0.604120 0.683460 11.00000 0.02786 0.03369 = 0.04121 0.00410 0.00221 0.00000 C8 1 -0.218052 0.569476 0.605116 11.00000 0.03397 0.03360 = 0.05828 0.00461 -0.00656 0.00142 AFIX 23 H8A 2 -0.238963 0.713348 0.553173 11.00000 -1.20000 H8B 2 -0.326264 0.580067 0.649112 11.00000 -1.20000 AFIX 0 N1 3 0.116377 0.395875 0.708308 11.00000 0.02788 0.02593 = 0.04073 -0.00305 -0.00470 -0.00047 AFIX 43 H1 2 0.065971 0.250333 0.681401 11.00000 -1.20000 AFIX 0 O1 4 0.934217 0.350662 0.957000 11.00000 0.02927 0.03865 = 0.05447 -0.00150 -0.00935 0.00046 AFIX 147 H1A 2 0.967245 0.484830 0.991810 11.00000 -1.50000 AFIX 0 O2 4 0.036301 0.821521 0.718581 11.00000 0.04075 0.02969 = 0.07045 -0.00333 -0.01049 0.00188 CL1 5 -0.255795 0.278891 0.526549 11.00000 0.05053 0.05194 = 0.05300 -0.00565 -0.01545 -0.00085 HKLF 4 REM bmk2374 in P2(1) REM wR2 = 0.0809, GooF = S = 1.061, Restrained GooF = 1.061 for all data REM R1 = 0.0390 for 1487 Fo > 4sig(Fo) and 0.0600 for all 1902 data REM 110 parameters refined using 1 restraints END WGHT 0.0294 0.0021 REM Highest difference peak 0.163, deepest hole -0.185, 1-sigma level 0.046 Q1 1 0.1126 0.5130 0.5777 11.00000 0.05 0.16 Q2 1 0.4171 -0.0534 0.6033 11.00000 0.05 0.16 Q3 1 0.7046 0.1546 0.8046 11.00000 0.05 0.15 Q4 1 0.7816 -0.1256 0.8082 11.00000 0.05 0.15 Q5 1 0.9137 0.4245 1.1171 11.00000 0.05 0.15 Q6 1 -0.1869 0.8416 0.4533 11.00000 0.05 0.14 Q7 1 0.2789 0.8047 0.9634 11.00000 0.05 0.14 Q8 1 0.0560 0.2714 0.7221 11.00000 0.05 0.14 Q9 1 -0.0440 0.2371 0.5843 11.00000 0.05 0.14 Q10 1 -0.5124 0.4529 0.4429 11.00000 0.05 0.14 ; _shelx_res_checksum 50952 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.7301(4) 0.3699(6) 0.8980(2) 0.0311(7) Uani d 1 . . C C2 0.5982(4) 0.5654(6) 0.9179(3) 0.0334(7) Uani d 1 . . H H2 0.645995 0.688449 0.972562 0.040 Uiso calc 1 . . C C3 0.3940(5) 0.5786(6) 0.8563(3) 0.0337(7) Uani d 1 . . H H3 0.305127 0.710757 0.869335 0.040 Uiso calc 1 . . C C4 0.3236(4) 0.3932(6) 0.7754(2) 0.0290(7) Uani d 1 . . C C5 0.4562(5) 0.1964(6) 0.7575(3) 0.0335(8) Uani d 1 . . H H5 0.408280 0.070786 0.703994 0.040 Uiso calc 1 . . C C6 0.6593(5) 0.1844(6) 0.8184(3) 0.0348(8) Uani d 1 . . H H6 0.747984 0.051642 0.805778 0.042 Uiso calc 1 . . C C7 -0.0065(5) 0.6041(7) 0.6835(3) 0.0349(7) Uani d 1 . . C C8 -0.2181(5) 0.5695(7) 0.6051(3) 0.0442(9) Uani d 1 . . H H8A -0.238963 0.713348 0.553173 0.053 Uiso calc 1 . . H H8B -0.326264 0.580067 0.649112 0.053 Uiso calc 1 . . N N1 0.1164(3) 0.3959(5) 0.7083(2) 0.0331(6) Uani d 1 . . H H1 0.065971 0.250333 0.681401 0.040 Uiso calc 1 . . O O1 0.9342(3) 0.3507(4) 0.9570(2) 0.0433(6) Uani d 1 . . H H1A 0.967245 0.484830 0.991810 0.065 Uiso calc 1 . . O O2 0.0363(3) 0.8215(4) 0.7186(2) 0.0500(6) Uani d 1 . . Cl Cl1 -0.25580(12) 0.27889(19) 0.52655(7) 0.0555(3) 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 C1 0.0250(14) 0.0296(17) 0.0360(17) -0.0017(13) -0.0002(12) 0.0054(14) C2 0.0334(17) 0.0289(17) 0.0344(17) -0.0011(14) -0.0014(13) -0.0042(14) C3 0.0304(16) 0.0303(17) 0.0383(18) 0.0034(14) 0.0022(13) -0.0025(14) C4 0.0251(15) 0.0268(15) 0.0329(16) -0.0010(13) 0.0006(12) 0.0036(13) C5 0.0326(16) 0.0266(17) 0.0386(18) -0.0022(13) 0.0007(13) -0.0037(13) C6 0.0293(15) 0.0254(16) 0.050(2) 0.0063(12) 0.0079(14) -0.0008(14) C7 0.0279(16) 0.0337(18) 0.0412(18) 0.0000(14) 0.0022(13) 0.0041(15) C8 0.0340(17) 0.0336(19) 0.058(2) 0.0014(15) -0.0066(15) 0.0046(17) N1 0.0279(13) 0.0259(13) 0.0407(15) -0.0005(11) -0.0047(11) -0.0030(12) O1 0.0293(10) 0.0387(15) 0.0545(14) 0.0005(10) -0.0093(9) -0.0015(12) O2 0.0407(12) 0.0297(14) 0.0705(16) 0.0019(11) -0.0105(11) -0.0033(12) Cl1 0.0505(5) 0.0519(5) 0.0530(5) -0.0009(5) -0.0155(4) -0.0056(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C6 C1 C2 . . 120.3(3) ? C6 C1 O1 . . 117.8(3) ? C2 C1 O1 . . 121.9(3) ? C1 C2 C3 . . 120.1(3) ? C1 C2 H2 . . 119.9 ? C3 C2 H2 . . 119.9 ? C4 C3 C2 . . 119.6(3) ? C4 C3 H3 . . 120.2 ? C2 C3 H3 . . 120.2 ? C5 C4 C3 . . 119.8(3) ? C5 C4 N1 . . 117.6(3) ? C3 C4 N1 . . 122.6(3) ? C4 C5 C6 . . 120.6(3) ? C4 C5 H5 . . 119.7 ? C6 C5 H5 . . 119.7 ? C1 C6 C5 . . 119.7(3) ? C1 C6 H6 . . 120.1 ? C5 C6 H6 . . 120.1 ? O2 C7 N1 . . 125.5(3) ? O2 C7 C8 . . 116.4(3) ? N1 C7 C8 . . 118.1(3) ? C7 C8 Cl1 . . 116.7(2) ? C7 C8 H8A . . 108.1 ? Cl1 C8 H8A . . 108.1 ? C7 C8 H8B . . 108.1 ? Cl1 C8 H8B . . 108.1 ? H8A C8 H8B . . 107.3 ? C7 N1 C4 . . 126.0(3) ? C7 N1 H1 . . 117.0 ? C4 N1 H1 . . 117.0 ? C1 O1 H1A . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C6 . 1.378(4) ? C1 C2 . 1.379(4) ? C1 O1 . 1.381(3) ? C2 C3 . 1.391(4) ? C2 H2 . 0.9300 ? C3 C4 . 1.387(4) ? C3 H3 . 0.9300 ? C4 C5 . 1.381(4) ? C4 N1 . 1.430(3) ? C5 C6 . 1.382(4) ? C5 H5 . 0.9300 ? C6 H6 . 0.9300 ? C7 O2 . 1.216(4) ? C7 N1 . 1.340(4) ? C7 C8 . 1.520(4) ? C8 Cl1 . 1.774(4) ? C8 H8A . 0.9700 ? C8 H8B . 0.9700 ? N1 H1 . 0.8600 ? O1 H1A . 0.8200 ? 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 C3 H3 O2 . 0.93 2.34 2.873(4) 116 yes N1 H1 Cl1 . 0.86 2.53 2.999(2) 115 yes N1 H1 O2 1_545 0.86 2.28 3.025(3) 145 yes O1 H1A O1 2_757 0.82 2.06 2.8585(17) 166 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 N1 C7 C8 Cl1 . . . . -15.4(4) ?