#------------------------------------------------------------------------------ #$Date: 2025-01-31 04:49:49 +0200 (Fri, 31 Jan 2025) $ #$Revision: 297543 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/33/2023370.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_2023370 loop_ _publ_author_name 'Brydson, Rowan K. H.' 'Gray, Morven L.' 'Kennedy, Alan R.' 'O'Hara, Benjamin C.' 'Reid, Michael W.' 'Ugbolue, Ifeka' _publ_section_title ; On the deprotonation of chlorothiazide ; _journal_coeditor_code QF3065 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C Structural Chemistry' _journal_page_first 102 _journal_page_last 108 _journal_paper_doi 10.1107/S2053229625000701 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Cs (C7 H5 Cl N3 O4 S2) (H2 O1)]' _chemical_formula_moiety 'C7 H5 Cl Cs N3 O4 S2, H2 O1' _chemical_formula_sum 'C7 H7 Cl Cs N3 O5 S2' _chemical_formula_weight 445.64 _chemical_name_systematic Poly[[aqua(\m~5~-6-chloro-1,1-dioxo-7-sulfamoyl-2H-1,2,4-benzothiadiazin-2-ido)caesium] _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 93.97600(10) _cell_angle_beta 107.53900(10) _cell_angle_gamma 107.80000(10) _cell_formula_units_Z 2 _cell_length_a 7.712600(10) _cell_length_b 9.059300(10) _cell_length_c 10.138100(10) _cell_measurement_reflns_used 14584 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 71.3440 _cell_measurement_theta_min 4.5980 _cell_volume 632.8415(14) _computing_cell_refinement ; Crysalis PRO (Rigaku OD, 2019) ; _computing_data_collection ; Crysalis PRO (Rigaku OD, 2019) ; _computing_data_reduction ; Crysalis PRO (Rigaku OD, 2019) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; SHELXL in WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Rigaku Synergy-i' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0593 _diffrn_reflns_av_unetI/netI 0.0239 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 14718 _diffrn_reflns_theta_full 70.000 _diffrn_reflns_theta_max 71.317 _diffrn_reflns_theta_min 4.648 _diffrn_source 'microsource tube' _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 28.081 _exptl_absorpt_correction_T_max 0.247 _exptl_absorpt_correction_T_min 0.022 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2019) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.339 _exptl_crystal_description block _exptl_crystal_F_000 428 _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 1.754 _refine_diff_density_min -1.532 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 188 _refine_ls_number_reflns 2436 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.111 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_gt 0.0358 _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^)+(0.0698P)^2^+0.7171P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0947 _refine_ls_wR_factor_ref 0.0947 _reflns_number_gt 2433 _reflns_number_total 2436 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file qf3065.cif _cod_data_source_block CsCTZ _cod_original_cell_volume 632.841(13) _cod_database_code 2023370 _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_hkl_file ; 0 0 -1 49367.1 648.303 11 0 0 -1 46059.7 522.600 12 0 0 -1 45768.8 810.222 46 0 0 1 41296.1 584.212 51 0 0 1 44712.3 678.997 48 0 0 -1 48777.3 654.090 8 0 0 1 57113.9 794.649 59 0 0 1 46552.0 698.179 52 0 0 -1 51898.5 699.662 53 0 0 1 58196.9 847.018 54 0 0 -1 49585.6 692.168 55 0 0 1 55455.1 985.424 61 0 0 -2 27028.2 555.941 11 0 0 -2 26302.1 405.879 12 0 0 2 29506.6 650.781 54 0 0 2 28653.5 674.862 59 0 0 -2 26984.3 647.958 55 0 0 -2 28155.5 503.486 56 0 0 2 28743.9 803.086 61 0 0 -2 30270.8 666.980 53 0 0 2 26742.7 478.220 10 0 0 -2 26227.6 561.252 8 0 0 2 28023.0 649.696 52 0 0 -2 26317.1 738.605 46 0 0 2 26730.1 619.770 48 0 0 2 24348.3 488.171 51 0 0 3 91829.0 1516.85 59 0 0 3 85592.0 1618.57 61 0 0 -3 98973.6 1589.43 53 0 0 -3 87827.8 1562.43 55 0 0 -3 90878.2 1332.19 11 0 0 -3 94618.5 1371.57 8 0 0 3 93970.7 1195.18 10 0 0 3 93031.2 1441.24 48 0 0 3 88659.0 1484.91 52 0 0 -3 92053.0 1705.29 46 0 0 4 27000.5 846.425 59 0 0 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439.916 27 7 2 -4 11516.4 960.301 37 7 2 -4 11103.9 935.966 40 7 2 -4 10735.0 760.785 21 7 2 -4 13510.2 763.164 27 7 2 -4 8811.76 618.803 3 7 2 -4 9580.69 884.204 4 7 2 -3 7416.17 550.978 27 7 2 -3 5520.31 487.749 3 7 2 -3 5520.30 631.170 4 7 2 -3 6703.94 745.295 37 7 2 -3 5232.57 673.287 40 7 2 -2 416.934 144.779 27 7 2 -2 242.254 142.345 3 7 2 -2 498.867 190.639 4 7 2 -2 485.410 212.731 37 7 2 -2 639.192 252.565 40 7 2 -1 37396.0 1122.87 27 7 2 -1 39075.7 1658.81 37 7 2 0 66809.0 1424.43 27 7 2 0 69829.7 2050.47 37 7 2 1 12449.3 532.513 27 7 2 1 14105.4 765.809 37 -7 -2 -1 12245.2 622.217 68 7 2 2 8542.15 360.833 27 -7 -2 -2 8291.82 378.195 66 -7 -2 -2 9002.74 445.110 68 7 2 2 9554.06 481.172 37 7 3 -8 50425.4 1066.39 21 7 3 -8 43025.9 1128.36 35 7 3 -7 20010.6 788.588 21 7 3 -7 19009.5 806.525 35 7 3 -6 40851.9 1277.15 21 7 3 -6 38774.2 1086.04 27 7 3 -5 6259.62 587.690 4 7 3 -5 8456.57 513.809 27 7 3 -4 12215.8 684.932 21 7 3 -4 14209.7 669.441 27 7 3 -4 12376.2 826.995 4 7 3 -3 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29 -8 8 1 7124.96 382.207 20 -8 8 1 11534.5 539.470 5 8 -8 -1 10045.0 422.439 3 8 -8 0 12218.7 456.039 32 8 -8 0 10944.4 416.021 29 -8 8 0 13010.0 552.274 75 -8 8 0 8396.52 386.628 20 -8 8 0 7158.24 336.299 67 8 -7 -6 9139.62 388.771 26 8 -7 -6 8781.24 457.407 38 8 -7 -5 11821.8 513.484 19 8 -7 -4 9581.35 511.291 3 -8 7 3 107829. 2095.71 24 8 -7 -3 111011. 2101.01 3 8 -7 -2 1270.11 220.130 33 8 -7 -2 998.934 188.004 32 8 -7 -2 1064.08 202.866 3 8 -7 -1 7027.67 507.779 32 8 -7 -1 5850.48 429.909 29 -8 7 1 6640.69 549.723 72 -8 7 1 6992.40 552.740 75 8 -7 -1 6872.68 456.477 3 8 -7 0 10346.6 556.323 32 8 -7 0 9414.45 500.648 29 -8 7 0 12452.5 696.667 72 -8 7 0 13220.3 726.214 75 -8 7 0 7568.43 466.985 20 -8 7 0 7252.19 441.644 67 8 -7 1 4846.35 316.665 32 8 -7 1 4841.79 317.907 29 -8 7 -1 6242.79 458.269 72 -8 7 -1 6290.54 442.634 75 -8 7 -1 3650.45 294.262 20 -8 7 -1 3497.81 281.515 67 8 -6 -7 16591.9 597.814 26 8 -6 -7 15406.2 663.081 38 8 -6 -6 20214.7 785.684 19 8 -6 -6 18535.7 828.753 38 8 -6 -5 13936.9 718.370 19 8 -6 -5 15544.6 723.416 26 8 -6 -4 12784.3 703.095 19 8 -6 -4 13490.1 710.536 3 8 -6 -3 2601.97 340.879 32 8 -6 -3 2851.31 351.295 3 8 -6 -2 9536.52 664.161 32 8 -6 -2 9567.28 625.119 29 8 -6 -2 10171.9 648.536 3 8 -6 -1 1923.46 296.058 32 8 -6 -1 1693.95 250.618 29 -8 6 1 2489.41 364.477 72 8 -6 -1 1725.77 249.519 3 -8 6 0 14375.6 740.354 67 -8 6 0 16942.2 829.486 20 8 -6 0 15849.2 734.411 32 8 -6 0 15734.1 708.646 29 -8 6 -1 41965.5 1160.22 67 8 -6 1 42324.7 1049.41 32 8 -6 1 45805.1 1110.78 29 -8 6 -1 47436.8 1272.24 20 -8 6 -2 29571.5 848.944 67 8 -6 2 34681.1 899.200 63 -8 6 -2 31719.6 878.141 20 -8 6 -2 28296.1 803.842 18 8 -6 2 33024.6 792.288 29 8 -5 -8 35903.9 986.743 38 8 -5 -8 27818.1 816.994 19 8 -5 -7 2426.93 296.634 38 8 -5 -7 2180.30 298.924 19 8 -5 -7 2898.68 314.940 26 8 -5 -6 5009.35 548.194 34 8 -5 -6 4272.75 431.118 38 8 -5 -6 4316.48 448.389 19 8 -5 -6 5282.67 475.162 26 8 -5 -5 221.773 151.512 34 8 -5 -5 157.230 92.6591 3 8 -5 -5 112.602 102.802 19 8 -5 -5 75.1139 97.4756 26 8 -5 -4 740.097 235.167 34 8 -5 -4 673.984 175.843 3 8 -5 -4 649.830 211.432 19 8 -5 -4 602.391 187.391 32 8 -5 -4 545.323 186.429 26 8 -5 -3 63680.3 1803.06 32 8 -5 -3 67488.2 1790.00 3 8 -5 -2 56948.0 1704.81 32 8 -5 -2 59141.1 1645.16 29 8 -5 -2 58803.9 1625.98 3 8 -5 -2 53955.4 1641.52 40 8 -5 -1 50317.2 1549.42 32 8 -5 -1 43190.0 1319.33 29 8 -5 -1 39609.0 1295.38 40 8 -5 -1 46568.4 1338.12 3 8 -5 0 12580.3 797.490 63 8 -5 0 11620.1 628.117 32 8 -5 0 11584.5 622.515 29 -8 5 0 12004.9 760.643 67 8 -5 1 3516.11 392.407 63 8 -5 1 3071.80 293.732 29 -8 5 -1 2859.96 333.625 67 -8 5 -2 704.849 148.087 67 8 -5 2 689.408 147.928 63 8 -5 2 744.051 127.237 29 -8 5 -2 866.102 172.167 18 -8 5 -2 920.140 175.290 44 -8 5 -3 4923.22 303.877 18 8 -5 3 5555.15 303.357 63 8 -4 -8 1595.37 229.346 38 8 -4 -8 1621.73 204.166 26 8 -4 -7 11055.8 810.653 34 8 -4 -7 10097.0 626.473 38 8 -4 -7 9861.12 593.698 26 8 -4 -6 11451.5 893.595 34 8 -4 -6 10852.3 703.653 38 8 -4 -6 11958.1 728.049 26 8 -4 -5 31964.9 1111.21 3 8 -4 -5 34488.1 1360.32 40 8 -4 -5 34309.9 1633.82 34 8 -4 -5 33537.7 1265.28 26 8 -4 -4 24662.0 1035.21 3 8 -4 -4 24312.7 1161.61 40 8 -4 -4 26123.5 1454.65 34 8 -4 -4 25179.3 1093.39 26 8 -4 -3 36275.6 1304.98 3 8 -4 -3 31589.1 1316.20 40 8 -4 -3 33259.9 1613.90 34 8 -4 -3 33830.6 1291.34 32 8 -4 -3 33393.2 1238.99 26 8 -4 -2 1719.41 275.961 3 8 -4 -2 1817.94 299.091 32 8 -4 -2 1932.57 292.181 29 8 -4 -2 1961.09 323.960 40 8 -4 -2 1896.02 387.291 34 8 -4 -1 8191.65 690.144 63 8 -4 -1 9019.89 578.992 3 8 -4 -1 7332.28 567.705 40 8 -4 -1 8122.81 586.067 32 8 -4 -1 8263.12 565.628 29 8 -4 0 459.111 131.042 32 8 -4 0 516.823 139.866 29 8 -4 0 839.791 218.620 63 8 -4 1 3991.51 419.720 63 -8 4 -1 3725.95 385.149 44 8 -4 1 3158.62 300.735 29 8 -4 2 59665.2 1362.14 63 -8 4 -2 85039.1 1833.04 72 -8 4 -2 75834.3 1658.52 44 -8 4 -2 61999.0 1447.00 18 8 -4 3 16049.7 529.877 63 -8 4 -3 17810.9 600.639 18 8 -3 -9 6328.60 404.148 36 8 -3 -9 6243.45 409.941 38 8 -3 -8 34234.6 1091.75 38 8 -3 -7 6461.68 673.230 34 8 -3 -7 6273.78 506.923 38 8 -3 -7 6223.18 469.501 26 8 -3 -6 21804.2 1137.79 37 8 -3 -6 21663.2 1319.62 34 8 -3 -6 22522.4 994.558 26 8 -3 -5 52501.7 1824.65 37 8 -3 -5 53227.8 1746.41 40 8 -3 -5 51740.1 2189.31 34 8 -3 -5 53960.2 1477.42 3 8 -3 -5 54043.1 1605.56 26 8 -3 -4 53221.9 1786.64 40 8 -3 -4 53623.9 2270.42 34 8 -3 -4 54082.8 1545.26 3 8 -3 -4 51154.5 1669.50 4 8 -3 -4 51042.2 1571.12 26 8 -3 -3 2339.51 373.670 40 8 -3 -3 2774.74 520.912 34 8 -3 -3 2481.76 352.287 26 8 -3 -3 2425.96 338.622 3 8 -3 -3 2031.35 336.930 4 8 -3 -2 37952.3 1519.97 63 8 -3 -2 38813.5 1487.43 40 8 -3 -2 39825.3 1876.62 34 8 -3 -2 35053.5 1266.75 26 8 -3 -2 37955.4 1262.77 29 8 -3 -2 37928.2 1265.66 3 8 -3 -2 34072.8 1296.55 4 8 -3 -1 18761.1 1020.62 63 8 -3 -1 17628.4 900.708 40 8 -3 -1 20491.4 1270.83 34 8 -3 -1 18902.1 828.989 3 8 -3 -1 17430.9 807.163 29 8 -3 0 22002.5 1021.05 63 8 -3 0 18995.7 791.606 29 -8 3 0 22609.1 1016.30 44 8 -3 0 18257.7 826.908 40 8 -3 0 21920.4 1227.02 34 8 -3 1 17928.5 812.903 63 -8 3 -1 17037.5 797.993 18 8 -3 2 60025.6 1290.42 63 -8 3 -2 66194.1 1411.84 18 -8 3 -3 879.583 140.063 65 -8 3 -3 787.070 124.215 18 8 -2 -9 36719.4 1023.20 36 8 -2 -8 62592.0 1673.89 25 8 -2 -8 62499.4 1617.90 36 8 -2 -8 63476.1 1525.68 38 8 -2 -7 5032.67 506.203 25 8 -2 -7 4199.20 360.615 26 8 -2 -7 4062.05 519.656 37 8 -2 -7 4510.06 581.042 34 8 -2 -7 5226.16 468.392 38 8 -2 -6 2460.40 316.443 26 8 -2 -6 2712.44 436.100 37 8 -2 -6 2643.71 491.896 34 8 -2 -5 386.601 143.111 26 8 -2 -5 317.586 127.942 3 8 -2 -5 344.198 156.166 4 8 -2 -5 372.953 130.456 21 8 -2 -5 515.769 223.365 37 8 -2 -5 392.381 260.144 34 8 -2 -4 968.782 288.240 37 8 -2 -4 492.180 193.816 40 8 -2 -4 850.403 334.812 34 8 -2 -4 868.099 194.563 3 8 -2 -4 793.719 232.604 4 8 -2 -4 305.875 162.571 26 8 -2 -3 46537.6 1792.93 37 8 -2 -3 47977.5 1721.56 40 8 -2 -3 42444.6 2109.07 34 8 -2 -3 48561.5 1447.68 3 8 -2 -3 44271.1 1590.86 4 8 -2 -3 43287.2 1439.28 26 8 -2 -2 22879.5 1162.86 40 8 -2 -2 21597.3 1464.51 34 8 -2 -2 21903.3 929.238 3 8 -2 -2 21430.3 1025.19 4 8 -2 -1 30174.3 1194.45 40 8 -2 -1 33869.5 1754.27 34 8 -2 -1 30888.9 1053.56 3 8 -2 0 20165.7 1244.50 34 8 -2 0 17790.2 808.859 40 8 -2 0 19022.9 896.546 63 8 -2 1 30614.3 1379.84 34 -8 2 -1 29208.6 1105.68 44 8 -2 2 14792.7 717.191 34 -8 2 -2 14019.0 553.863 18 8 -1 -8 2595.49 332.906 25 8 -1 -7 1001.39 269.382 37 8 -1 -7 804.291 172.559 21 8 -1 -6 1082.05 244.455 4 8 -1 -6 1208.71 319.381 37 8 -1 -6 1530.06 230.315 21 8 -1 -6 1241.76 247.834 26 8 -1 -5 17472.1 801.327 3 8 -1 -5 16337.7 935.141 4 8 -1 -5 16487.3 1138.85 37 8 -1 -5 17527.5 1335.34 34 8 -1 -5 18775.5 799.316 21 8 -1 -5 15619.4 790.393 26 8 -1 -4 56092.8 1573.71 26 8 -1 -4 58982.1 1559.25 3 8 -1 -4 59023.3 1869.29 4 8 -1 -4 58737.6 2178.46 37 8 -1 -4 63775.7 2004.30 40 8 -1 -4 53876.9 2429.20 34 8 -1 -3 78293.2 1817.71 3 8 -1 -3 76808.9 2094.39 4 8 -1 -3 82481.3 2569.59 37 8 -1 -3 84571.9 2352.97 40 8 -1 -3 76063.0 2883.05 34 8 -1 -2 5113.24 430.293 3 8 -1 -2 5527.46 506.559 4 8 -1 -2 4819.17 594.088 37 8 -1 -2 6033.52 602.698 40 8 -1 -2 5039.28 730.881 34 8 -1 -1 4810.43 398.808 3 8 -1 -1 3973.10 622.432 34 8 -1 -1 4395.88 453.211 40 8 -1 0 1533.86 373.332 34 8 -1 0 1594.28 236.814 40 8 -1 1 1239.45 284.983 34 -8 1 -2 29779.0 822.723 65 8 -1 2 29209.2 1000.14 34 8 0 -7 16866.5 1018.40 37 8 0 -6 11478.9 931.040 37 8 0 -6 11497.3 736.916 4 8 0 -5 7814.43 790.819 37 8 0 -5 7994.65 522.644 21 8 0 -5 7599.66 508.858 3 8 0 -5 7548.46 636.861 4 8 0 -4 46405.2 1980.22 37 8 0 -4 48151.1 1736.56 40 8 0 -4 48967.6 1361.88 3 8 0 -4 49543.9 1704.01 4 8 0 -3 1084.90 317.500 37 8 0 -3 1774.23 338.853 40 8 0 -3 1244.75 335.763 34 8 0 -3 1476.67 235.155 3 8 0 -3 1441.31 278.580 4 8 0 -2 5247.67 627.910 37 8 0 -2 6346.11 608.413 40 8 0 -2 5312.23 646.251 34 8 0 -2 5685.45 437.508 3 8 0 -2 5198.93 474.325 4 8 0 -1 11144.0 869.786 34 8 0 -1 12237.7 885.297 37 8 0 -1 11153.3 688.695 40 8 0 0 33117.8 1344.29 34 8 0 0 28147.5 954.796 40 8 0 1 34454.7 1143.40 34 -8 0 -1 33064.6 951.747 44 8 1 -7 10296.1 628.148 37 8 1 -7 12241.5 570.260 21 8 1 -6 12639.7 787.884 37 8 1 -6 10513.2 551.330 3 8 1 -6 10392.4 676.681 4 8 1 -6 13337.7 629.420 21 8 1 -5 12739.8 863.006 37 8 1 -5 11270.8 591.803 3 8 1 -5 11813.8 767.273 4 8 1 -4 5223.82 571.297 37 8 1 -4 4904.08 520.728 40 8 1 -4 4400.12 381.266 3 8 1 -4 4971.47 515.860 4 8 1 -3 47722.8 1718.30 37 8 1 -3 45817.6 1616.75 40 8 1 -3 44542.1 1211.89 3 8 1 -3 47510.3 1492.81 4 8 1 -2 10025.9 745.380 37 8 1 -2 9112.04 671.572 40 8 1 -2 9440.70 525.097 3 8 1 -2 10558.5 616.055 4 8 1 -1 21444.5 696.578 27 8 1 -1 20910.5 974.219 37 -8 -1 1 22023.1 809.711 68 8 1 0 9515.54 414.357 27 -8 -1 0 9140.70 462.186 68 8 1 0 9565.23 534.097 37 8 1 0 8344.32 432.066 40 8 2 -7 4542.13 286.303 21 8 2 -6 2282.80 265.014 4 8 2 -6 2962.17 252.195 21 8 2 -5 3610.26 346.951 37 8 2 -5 2907.17 321.994 4 8 2 -5 3250.32 266.332 21 8 2 -4 15271.0 736.076 37 8 2 -4 12740.4 656.144 4 8 2 -3 76044.2 1337.32 27 8 2 -3 77178.8 1539.44 4 8 2 -3 74978.4 1680.29 40 8 2 -2 14793.8 508.634 27 8 2 -2 14568.2 640.511 40 -8 -2 2 15211.9 587.723 68 9 -6 -4 31447.6 791.199 3 9 -6 -3 15618.4 567.261 3 9 -6 -2 7240.86 364.581 3 -9 6 2 5817.03 382.332 67 9 -5 -6 45587.7 993.150 26 9 -5 -5 4592.44 302.968 3 9 -5 -5 5470.94 420.301 34 9 -5 -5 4935.74 337.389 26 9 -5 -4 17332.7 634.287 3 9 -5 -4 15994.2 614.858 26 9 -5 -3 4821.14 341.723 3 9 -5 -2 396.183 96.8838 3 -9 5 2 460.652 151.265 72 -9 5 1 33861.5 1063.34 72 9 -5 -1 21309.1 640.964 29 9 -4 -6 6671.25 394.263 26 9 -4 -6 7268.24 533.465 34 9 -4 -5 1889.90 238.779 26 9 -4 -5 2195.13 222.223 3 9 -4 -5 2085.56 312.816 34 9 -4 -4 3452.02 334.512 26 9 -4 -4 3635.48 305.483 3 9 -4 -4 4101.42 433.385 34 9 -4 -3 15111.7 619.789 3 9 -4 -3 13604.6 668.315 40 9 -4 -3 13195.2 749.048 34 9 -4 -2 1923.06 208.701 3 9 -4 -2 2038.61 246.647 40 9 -4 -2 2287.48 300.286 34 9 -3 -6 3481.27 309.638 26 9 -3 -6 3259.20 397.756 34 9 -3 -5 9891.94 527.688 26 9 -3 -5 10954.9 742.942 34 9 -3 -5 11300.8 515.577 3 9 -3 -4 31106.7 1055.02 40 9 -3 -4 32140.5 1297.77 34 9 -3 -4 31298.9 919.747 3 9 -3 -3 34556.4 1116.96 40 9 -3 -3 35965.5 1360.58 34 9 -3 -3 37097.3 993.395 3 9 -3 -2 32905.5 1015.44 40 9 -3 -2 33875.3 900.708 3 9 -3 -1 738.017 134.203 40 9 -3 -1 863.022 194.412 34 9 -2 -5 1870.42 276.114 37 9 -2 -5 1631.28 310.937 34 9 -2 -5 1963.27 214.222 3 9 -2 -4 6857.79 493.582 40 9 -2 -4 6237.67 601.736 34 9 -2 -4 6974.09 417.452 3 9 -2 -3 2334.55 287.696 40 9 -2 -3 2283.78 359.971 34 9 -2 -3 2464.43 245.034 3 9 -2 -2 8332.83 494.631 40 9 -2 -2 8294.14 633.295 34 9 -2 -2 8444.82 421.148 3 9 -2 -1 10772.8 662.290 34 9 -1 -6 39093.0 1198.40 37 9 -1 -5 1761.41 272.238 37 9 -1 -5 2046.52 212.961 3 9 -1 -5 1948.16 241.353 4 9 -1 -4 289.929 121.585 37 9 -1 -4 222.094 105.692 40 9 -1 -4 301.186 130.190 34 9 -1 -4 332.891 95.5282 3 9 -1 -4 354.441 112.203 4 9 -1 -3 12893.3 670.176 37 9 -1 -3 15225.0 706.423 40 9 -1 -3 14117.6 754.534 34 9 -1 -3 14005.3 547.929 3 9 -1 -3 14368.0 617.230 4 9 -1 -2 10265.9 517.181 40 9 -1 -2 9656.66 602.985 34 9 -1 -2 9685.15 420.290 3 9 0 -4 7252.08 375.554 3 0 0 0 0.00 0.00 0 TITL rowan_Cs_CTZ_smartabscorr in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 7.712576 9.059292 10.138059 93.9764 107.5395 107.7997 ZERR 2.00 0.000083 0.000107 0.000085 0.0008 0.0009 0.0010 LATT 1 SFAC C H N O S Cl Cs UNIT 14.00 14.00 6.00 10.00 4.00 2.00 2.00 REM CrysAlisPro recorded range (K): Min=99.4; max=100.5; aver:100.0 TEMP -173 SIZE 0.12 0.15 0.24 TREF HKLF 4 END ; _shelx_hkl_checksum 97709 _shelx_res_file ; TITL shelxt_a.res in P-1 shelx.res created by SHELXL-2018/3 at 14:26:04 on 14-Jan-2025 CELL 1.54184 7.7126 9.0593 10.1381 93.976 107.539 107.800 ZERR 2.00 0.0001 0.0001 0.0001 0.001 0.001 0.001 LATT 1 SFAC C H N O S CL CS UNIT 14 14 6 10 4 2 2 MERG 2 OMIT -3.00 180.00 DFIX .88 .01 O1W H1W O1W H2W N3 H1N N3 H2N dfix 1.33 .02 h1w h2w EQIV $1 -x+1, -y+1, -z HTAB N3 O1W_$1 EQIV $2 x+1, y+1, z HTAB N3 N1_$2 EQIV $3 x-1, y, z-1 HTAB O1W N2_$3 EQIV $4 x-1, y, z HTAB O1W O3_$4 FMAP 2 PLAN 20 ACTA 140.00 BOND $H CONF L.S. 4 TEMP -173.00 WGHT 0.069800 0.717100 FVAR 5.76837 CS1 7 -0.197551 0.160896 0.069848 11.00000 0.02216 0.02638 = 0.01930 0.00601 0.00680 0.00832 CL1 6 1.036925 0.823702 0.537556 11.00000 0.02262 0.01865 = 0.01900 0.00220 0.00492 0.00394 S2 5 0.816212 0.730555 0.192885 11.00000 0.02068 0.01859 = 0.01649 0.00473 0.00701 0.00675 S1 5 0.389318 0.170207 0.270356 11.00000 0.01850 0.01850 = 0.01668 0.00376 0.00566 0.00460 O3 4 0.717414 0.631889 0.056029 11.00000 0.02762 0.02574 = 0.01847 0.00635 0.00671 0.00617 O4 4 0.765024 0.866006 0.222893 11.00000 0.02872 0.01977 = 0.02692 0.00830 0.01165 0.01250 O2 4 0.467039 0.079179 0.195351 11.00000 0.03164 0.02024 = 0.02925 -0.00163 0.01797 0.00242 O1 4 0.212989 0.186885 0.183135 11.00000 0.02147 0.03348 = 0.02662 0.01331 0.00105 0.00522 O1W 4 -0.214974 0.422320 -0.132155 11.00000 0.04554 0.04797 = 0.02152 0.00006 0.00052 0.03198 N3 3 1.043182 0.790289 0.216103 11.00000 0.01943 0.02210 = 0.02302 0.00255 0.00848 0.00506 N2 3 0.589228 0.306730 0.584650 11.00000 0.02246 0.01955 = 0.01772 0.00627 0.00672 0.01025 N1 3 0.353597 0.092290 0.400035 11.00000 0.02101 0.02029 = 0.02044 0.00498 0.00619 0.00715 C4 1 0.622601 0.456129 0.255876 11.00000 0.02058 0.02049 = 0.01862 0.00422 0.00566 0.01061 AFIX 43 H4 2 0.563234 0.424715 0.156832 11.00000 -1.20000 AFIX 0 C1 1 0.452852 0.167479 0.532902 11.00000 0.02510 0.02324 = 0.01752 0.00747 0.00853 0.01245 AFIX 43 H1 2 0.418951 0.110381 0.601872 11.00000 -1.20000 AFIX 0 C2 1 0.647436 0.397493 0.492032 11.00000 0.02138 0.02069 = 0.01805 0.00483 0.00715 0.01215 C6 1 0.853795 0.643573 0.459489 11.00000 0.01868 0.01796 = 0.01766 0.00084 0.00507 0.00724 C7 1 0.794809 0.545286 0.546442 11.00000 0.02190 0.02422 = 0.01602 0.00361 0.00480 0.01170 AFIX 43 H7 2 0.854654 0.577644 0.645379 11.00000 -1.20000 AFIX 0 C5 1 0.765746 0.602423 0.311733 11.00000 0.01811 0.01765 = 0.01746 0.00432 0.00536 0.00717 C3 1 0.565521 0.355393 0.343562 11.00000 0.01774 0.01652 = 0.02027 0.00278 0.00566 0.00652 H1N 2 1.089365 0.716648 0.198524 11.00000 0.06024 H2N 2 1.115365 0.861903 0.291868 11.00000 0.03238 H1W 2 -0.305321 0.400956 -0.215119 11.00000 0.04805 H2W 2 -0.233408 0.504473 -0.095423 11.00000 0.07039 HKLF 4 REM shelxt_a.res in P-1 REM wR2 = 0.0947, GooF = S = 1.112, Restrained GooF = 1.111 for all data REM R1 = 0.0358 for 2433 Fo > 4sig(Fo) and 0.0358 for all 2436 data REM 188 parameters refined using 5 restraints END WGHT 0.0698 0.7171 REM Highest difference peak 1.754, deepest hole -1.532, 1-sigma level 0.175 Q1 1 -0.1148 0.2187 0.1416 11.00000 0.05 1.75 Q2 1 -0.2859 0.0934 -0.0029 11.00000 0.05 1.71 Q3 1 0.7338 0.6620 0.1239 11.00000 0.05 0.81 Q4 1 -0.2422 0.3009 0.1073 11.00000 0.05 0.72 Q5 1 -0.1664 0.0171 0.0102 11.00000 0.05 0.69 Q6 1 0.4787 0.2598 0.3090 11.00000 0.05 0.69 Q7 1 -0.1088 0.0714 0.1682 11.00000 0.05 0.60 Q8 1 0.9503 0.7403 0.4721 11.00000 0.05 0.60 Q9 1 -0.2417 0.0033 0.1181 11.00000 0.05 0.54 Q10 1 1.0885 0.8472 0.0766 11.00000 0.05 0.49 Q11 1 -0.1176 0.0323 0.0701 11.00000 0.05 0.46 Q12 1 0.4666 0.1463 0.0409 11.00000 0.05 0.46 Q13 1 -0.1065 0.2169 0.0109 11.00000 0.05 0.45 Q14 1 0.7849 0.7026 0.2693 11.00000 0.05 0.45 Q15 1 0.2743 0.0247 0.0809 11.00000 0.05 0.44 Q16 1 1.0901 0.8561 0.6316 11.00000 0.05 0.44 Q17 1 -0.1463 0.3193 0.0276 11.00000 0.05 0.44 Q18 1 1.1167 0.8772 0.6130 11.00000 0.05 0.43 Q19 1 0.5600 0.3659 0.4160 11.00000 0.05 0.43 Q20 1 -0.0931 0.4200 0.1151 11.00000 0.05 0.43 ; _shelx_res_checksum 71499 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cs Cs1 -0.19755(3) 0.16090(3) 0.06985(2) 0.02257(13) Uani d 1 . . Cl Cl1 1.03692(13) 0.82370(10) 0.53756(9) 0.0214(2) Uani d 1 . . S S2 0.81621(13) 0.73056(11) 0.19288(9) 0.0183(2) Uani d 1 . . S S1 0.38932(13) 0.17021(10) 0.27036(9) 0.0184(2) Uani d 1 . . O O3 0.7174(4) 0.6319(3) 0.0560(3) 0.0248(6) Uani d 1 . . O O4 0.7650(5) 0.8660(3) 0.2229(3) 0.0234(6) Uani d 1 . . O O2 0.4670(5) 0.0792(3) 0.1954(3) 0.0271(7) Uani d 1 . . O O1 0.2130(4) 0.1869(4) 0.1831(3) 0.0295(7) Uani d 1 . . O O1W -0.2150(6) 0.4223(5) -0.1322(3) 0.0374(9) Uani d 1 . . N N3 1.0432(5) 0.7903(4) 0.2161(4) 0.0218(7) Uani d 1 . . N N2 0.5892(5) 0.3067(4) 0.5846(3) 0.0190(6) Uani d 1 . . N N1 0.3536(5) 0.0923(4) 0.4000(4) 0.0207(7) Uani d 1 . . C C4 0.6226(6) 0.4561(5) 0.2559(4) 0.0192(8) Uani d 1 . . H H4 0.563234 0.424715 0.156832 0.023 Uiso calc 1 . . C C1 0.4529(6) 0.1675(5) 0.5329(4) 0.0204(8) Uani d 1 . . H H1 0.418951 0.110381 0.601872 0.025 Uiso calc 1 . . C C2 0.6474(6) 0.3975(5) 0.4920(4) 0.0187(7) Uani d 1 . . C C6 0.8538(6) 0.6436(5) 0.4595(4) 0.0183(7) Uani d 1 . . C C7 0.7948(6) 0.5453(5) 0.5464(4) 0.0202(8) Uani d 1 . . H H7 0.854654 0.577644 0.645379 0.024 Uiso calc 1 . . C C5 0.7657(6) 0.6024(5) 0.3117(4) 0.0176(7) Uani d 1 . . C C3 0.5655(6) 0.3554(4) 0.3436(4) 0.0182(7) Uani d 1 . . H H1N 1.089(10) 0.717(6) 0.199(8) 0.06(2) Uiso d 1 . . H H2N 1.115(7) 0.862(5) 0.292(4) 0.032(14) Uiso d 1 . . H H1W -0.305(7) 0.401(7) -0.215(3) 0.048(18) Uiso d 1 . . H H2W -0.233(10) 0.504(6) -0.095(6) 0.07(2) 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 Cs1 0.02216(18) 0.02638(18) 0.01930(17) 0.00832(12) 0.00680(12) 0.00601(11) Cl1 0.0226(5) 0.0186(4) 0.0190(4) 0.0039(3) 0.0049(4) 0.0022(3) S2 0.0207(5) 0.0186(4) 0.0165(4) 0.0067(4) 0.0070(4) 0.0047(3) S1 0.0185(5) 0.0185(5) 0.0167(5) 0.0046(4) 0.0057(4) 0.0038(4) O3 0.0276(16) 0.0257(14) 0.0185(14) 0.0062(13) 0.0067(12) 0.0063(11) O4 0.0287(15) 0.0198(14) 0.0269(15) 0.0125(12) 0.0117(13) 0.0083(12) O2 0.0316(16) 0.0202(14) 0.0292(15) 0.0024(12) 0.0180(13) -0.0016(12) O1 0.0215(15) 0.0335(16) 0.0266(15) 0.0052(13) 0.0010(12) 0.0133(13) O1W 0.046(2) 0.048(2) 0.0215(16) 0.0320(18) 0.0005(15) 0.0001(14) N3 0.0194(17) 0.0221(17) 0.0230(17) 0.0051(14) 0.0085(14) 0.0025(13) N2 0.0225(16) 0.0196(15) 0.0177(15) 0.0102(13) 0.0067(13) 0.0063(12) N1 0.0210(16) 0.0203(15) 0.0204(16) 0.0071(13) 0.0062(13) 0.0050(13) C4 0.0206(18) 0.0205(18) 0.0186(17) 0.0106(16) 0.0057(15) 0.0042(15) C1 0.025(2) 0.0232(19) 0.0175(18) 0.0125(16) 0.0085(16) 0.0075(15) C2 0.0214(18) 0.0207(18) 0.0181(18) 0.0121(16) 0.0072(15) 0.0048(14) C6 0.0187(18) 0.0180(17) 0.0177(18) 0.0072(15) 0.0051(15) 0.0008(14) C7 0.0219(19) 0.024(2) 0.0160(18) 0.0117(16) 0.0048(15) 0.0036(15) C5 0.0181(18) 0.0177(17) 0.0175(18) 0.0072(15) 0.0054(14) 0.0043(14) C3 0.0177(17) 0.0165(17) 0.0203(18) 0.0065(14) 0.0057(15) 0.0028(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.7457 7.9052 '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 O1 Cs1 O2 . 2 119.37(9) ? O1 Cs1 O2 . 1_455 132.81(9) ? O2 Cs1 O2 2 1_455 89.22(8) ? O1 Cs1 O4 . 1_445 79.80(8) ? O2 Cs1 O4 2 1_445 85.11(8) ? O2 Cs1 O4 1_455 1_445 65.18(8) ? O1 Cs1 O1W . . 106.11(9) ? O2 Cs1 O1W 2 . 85.42(9) ? O2 Cs1 O1W 1_455 . 113.37(9) ? O4 Cs1 O1W 1_445 . 170.44(9) ? O1 Cs1 N3 . 2_665 76.42(9) ? O2 Cs1 N3 2 2_665 66.43(8) ? O2 Cs1 N3 1_455 2_665 150.07(8) ? O4 Cs1 N3 1_445 2_665 125.86(8) ? O1W Cs1 N3 . 2_665 50.48(9) ? O1 Cs1 Cl1 . 2_666 68.96(7) ? O2 Cs1 Cl1 2 2_666 137.82(6) ? O2 Cs1 Cl1 1_455 2_666 65.14(6) ? O4 Cs1 Cl1 1_445 2_666 54.33(6) ? O1W Cs1 Cl1 . 2_666 134.54(6) ? N3 Cs1 Cl1 2_665 2_666 144.79(6) ? O1 Cs1 S1 . 2 101.00(7) ? O2 Cs1 S1 2 2 18.43(6) ? O2 Cs1 S1 1_455 2 104.31(5) ? O4 Cs1 S1 1_445 2 82.28(6) ? O1W Cs1 S1 . 2 89.14(6) ? N3 Cs1 S1 2_665 2 56.24(6) ? Cl1 Cs1 S1 2_666 2 136.254(19) ? O1 Cs1 Cs1 . 2_455 145.42(6) ? O2 Cs1 Cs1 2 2_455 45.30(6) ? O2 Cs1 Cs1 1_455 2_455 43.92(5) ? O4 Cs1 Cs1 1_445 2_455 69.05(6) ? O1W Cs1 Cs1 . 2_455 103.09(7) ? N3 Cs1 Cs1 2_665 2_455 109.79(6) ? Cl1 Cs1 Cs1 2_666 2_455 102.429(16) ? S1 Cs1 Cs1 2 2_455 61.158(14) ? O1 Cs1 Cs1 . 2 47.10(7) ? O2 Cs1 Cs1 2 2 72.44(6) ? O2 Cs1 Cs1 1_455 2 133.40(6) ? O4 Cs1 Cs1 1_445 2 70.74(6) ? O1W Cs1 Cs1 . 2 107.52(7) ? N3 Cs1 Cs1 2_665 2 57.41(6) ? Cl1 Cs1 Cs1 2_666 2 100.538(16) ? S1 Cs1 Cs1 2 2 54.261(14) ? Cs1 Cs1 Cs1 2_455 2 106.207(8) ? C6 Cl1 Cs1 . 2_666 107.76(14) ? O4 S2 O3 . . 118.76(18) ? O4 S2 N3 . . 107.95(19) ? O3 S2 N3 . . 107.30(18) ? O4 S2 C5 . . 108.19(18) ? O3 S2 C5 . . 104.42(18) ? N3 S2 C5 . . 110.04(18) ? O1 S1 O2 . . 113.5(2) ? O1 S1 N1 . . 109.56(18) ? O2 S1 N1 . . 109.89(19) ? O1 S1 C3 . . 109.91(19) ? O2 S1 C3 . . 108.19(18) ? N1 S1 C3 . . 105.52(19) ? O1 S1 Cs1 . 2 75.11(14) ? O2 S1 Cs1 . 2 41.72(13) ? N1 S1 Cs1 . 2 110.10(13) ? C3 S1 Cs1 . 2 139.76(14) ? S2 O4 Cs1 . 1_665 127.51(17) ? S1 O2 Cs1 . 2 119.85(17) ? S1 O2 Cs1 . 1_655 134.98(16) ? Cs1 O2 Cs1 2 1_655 90.78(8) ? S1 O1 Cs1 . . 160.92(19) ? Cs1 O1W H1W . . 122(4) ? Cs1 O1W H2W . . 113(5) ? H1W O1W H2W . . 99(2) ? S2 N3 Cs1 . 2_665 119.81(17) ? S2 N3 H1N . . 115(5) ? Cs1 N3 H1N 2_665 . 69(5) ? S2 N3 H2N . . 114(4) ? Cs1 N3 H2N 2_665 . 115(4) ? H1N N3 H2N . . 116(6) ? C1 N2 C2 . . 118.2(3) ? C1 N1 S1 . . 121.5(3) ? C3 C4 C5 . . 120.4(4) ? C3 C4 H4 . . 119.8 ? C5 C4 H4 . . 119.8 ? N2 C1 N1 . . 131.3(4) ? N2 C1 H1 . . 114.3 ? N1 C1 H1 . . 114.3 ? N2 C2 C7 . . 118.6(3) ? N2 C2 C3 . . 124.8(4) ? C7 C2 C3 . . 116.6(4) ? C7 C6 C5 . . 121.4(4) ? C7 C6 Cl1 . . 117.6(3) ? C5 C6 Cl1 . . 120.9(3) ? C6 C7 C2 . . 121.3(4) ? C6 C7 H7 . . 119.4 ? C2 C7 H7 . . 119.4 ? C4 C5 C6 . . 118.2(4) ? C4 C5 S2 . . 117.5(3) ? C6 C5 S2 . . 124.2(3) ? C4 C3 C2 . . 122.0(4) ? C4 C3 S1 . . 119.4(3) ? C2 C3 S1 . . 118.5(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 Cs1 O1 . 2.952(3) ? Cs1 O2 2 3.056(3) ? Cs1 O2 1_455 3.131(3) ? Cs1 O4 1_445 3.162(3) ? Cs1 O1W . 3.244(4) ? Cs1 N3 2_665 3.457(3) ? Cs1 Cl1 2_666 3.7738(9) ? Cs1 S1 2 3.9823(9) ? Cs1 Cs1 2_455 4.4045(4) ? Cs1 Cs1 2 5.2201(4) ? Cl1 C6 . 1.738(4) ? S2 O4 . 1.439(3) ? S2 O3 . 1.442(3) ? S2 N3 . 1.602(3) ? S2 C5 . 1.775(4) ? S1 O1 . 1.440(3) ? S1 O2 . 1.452(3) ? S1 N1 . 1.591(4) ? S1 C3 . 1.743(4) ? O1W H1W . 0.879(10) ? O1W H2W . 0.878(10) ? N3 H1N . 0.878(10) ? N3 H2N . 0.879(10) ? N2 C1 . 1.318(6) ? N2 C2 . 1.376(5) ? N1 C1 . 1.340(5) ? C4 C3 . 1.386(6) ? C4 C5 . 1.386(6) ? C4 H4 . 0.9500 ? C1 H1 . 0.9500 ? C2 C7 . 1.406(6) ? C2 C3 . 1.418(5) ? C6 C7 . 1.371(6) ? C6 C5 . 1.414(5) ? C7 H7 . 0.9500 ? 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 N3 H1N O1W 2_665 0.878(10) 2.00(2) 2.864(5) 168(7) yes N3 H2N N1 1_665 0.879(10) 2.25(3) 3.048(5) 151(5) yes O1W H1W N2 1_454 0.879(10) 1.96(3) 2.761(5) 150(6) yes O1W H2W O3 1_455 0.878(10) 2.05(3) 2.867(5) 154(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 O3 S2 O4 Cs1 . . . 1_665 -61.6(3) ? N3 S2 O4 Cs1 . . . 1_665 60.7(2) ? C5 S2 O4 Cs1 . . . 1_665 179.74(18) ? O1 S1 O2 Cs1 . . . 2 -24.8(2) ? N1 S1 O2 Cs1 . . . 2 98.2(2) ? C3 S1 O2 Cs1 . . . 2 -147.02(17) ? O1 S1 O2 Cs1 . . . 1_655 101.8(3) ? N1 S1 O2 Cs1 . . . 1_655 -135.2(2) ? C3 S1 O2 Cs1 . . . 1_655 -20.5(3) ? Cs1 S1 O2 Cs1 2 . . 1_655 126.6(3) ? O2 S1 O1 Cs1 . . . . 116.3(6) ? N1 S1 O1 Cs1 . . . . -6.9(7) ? C3 S1 O1 Cs1 . . . . -122.4(6) ? Cs1 S1 O1 Cs1 2 . . . 99.5(6) ? O4 S2 N3 Cs1 . . . 2_665 -99.20(19) ? O3 S2 N3 Cs1 . . . 2_665 29.9(2) ? C5 S2 N3 Cs1 . . . 2_665 142.93(17) ? O1 S1 N1 C1 . . . . -119.3(3) ? O2 S1 N1 C1 . . . . 115.4(3) ? C3 S1 N1 C1 . . . . -1.1(4) ? Cs1 S1 N1 C1 2 . . . 159.9(3) ? C2 N2 C1 N1 . . . . -0.1(7) ? S1 N1 C1 N2 . . . . -0.5(6) ? C1 N2 C2 C7 . . . . -179.1(4) ? C1 N2 C2 C3 . . . . 2.9(6) ? Cs1 Cl1 C6 C7 2_666 . . . 2.6(3) ? Cs1 Cl1 C6 C5 2_666 . . . -179.1(3) ? C5 C6 C7 C2 . . . . 1.7(6) ? Cl1 C6 C7 C2 . . . . 179.9(3) ? N2 C2 C7 C6 . . . . -177.5(4) ? C3 C2 C7 C6 . . . . 0.7(6) ? C3 C4 C5 C6 . . . . 1.4(6) ? C3 C4 C5 S2 . . . . -174.9(3) ? C7 C6 C5 C4 . . . . -2.7(6) ? Cl1 C6 C5 C4 . . . . 179.0(3) ? C7 C6 C5 S2 . . . . 173.3(3) ? Cl1 C6 C5 S2 . . . . -4.9(5) ? O4 S2 C5 C4 . . . . 115.0(3) ? O3 S2 C5 C4 . . . . -12.4(4) ? N3 S2 C5 C4 . . . . -127.2(3) ? O4 S2 C5 C6 . . . . -61.1(4) ? O3 S2 C5 C6 . . . . 171.5(3) ? N3 S2 C5 C6 . . . . 56.7(4) ? C5 C4 C3 C2 . . . . 0.9(6) ? C5 C4 C3 S1 . . . . -178.5(3) ? N2 C2 C3 C4 . . . . 176.0(4) ? C7 C2 C3 C4 . . . . -2.0(6) ? N2 C2 C3 S1 . . . . -4.6(5) ? C7 C2 C3 S1 . . . . 177.4(3) ? O1 S1 C3 C4 . . . . -59.2(4) ? O2 S1 C3 C4 . . . . 65.2(4) ? N1 S1 C3 C4 . . . . -177.2(3) ? Cs1 S1 C3 C4 2 . . . 31.1(4) ? O1 S1 C3 C2 . . . . 121.4(3) ? O2 S1 C3 C2 . . . . -114.2(3) ? N1 S1 C3 C2 . . . . 3.3(4) ? Cs1 S1 C3 C2 2 . . . -148.3(2) ?