#------------------------------------------------------------------------------ #$Date: 2022-06-24 05:10:02 +0300 (Fri, 24 Jun 2022) $ #$Revision: 276217 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/26/2022621.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_2022621 loop_ _publ_author_name '\,Cakmak, \,S\"ukriye' 'Demircio\(glu, Zeynep' 'Uzun, Serap' 'Veyiso\(glu, Aysel' 'Yakan, Hasan' 'Ersanli, Cem C\"uneyt' _publ_section_title ; Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen-2-ylmethyl)thiophene-2-carboxamide ; _journal_coeditor_code EF3029 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229622006283 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac 'C10 H9 N O S2' _chemical_formula_moiety 'C10 H9 N O S2' _chemical_formula_sum 'C10 H9 N O S2' _chemical_formula_weight 223.30 _chemical_name_systematic ; N-(Thiophen-2-ylmethyl)thiophene-2-carboxamide ; _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yc' _space_group_name_H-M_alt 'P 1 c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 98.411(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.9916(5) _cell_length_b 10.8497(12) _cell_length_c 10.0075(10) _cell_measurement_reflns_used 7719 _cell_measurement_temperature 296 _cell_measurement_theta_max 26.56 _cell_measurement_theta_min 2.79 _cell_volume 536.15(10) _computing_cell_refinement ; SAINT (Bruker, 2013) ; _computing_data_collection ; APEX3 (Bruker, 2013) ; _computing_data_reduction ; SAINT (Bruker, 2013) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; WinGX (Farrugia, 2012) ; _computing_structure_refinement ; SHELXL2015 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2015 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'Bruker APEX-3 CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_av_unetI/netI 0.0261 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 13633 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.275 _diffrn_reflns_theta_min 2.785 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.383 _exptl_crystal_description block _exptl_crystal_F_000 232 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.242 _refine_diff_density_min -0.196 _refine_ls_abs_structure_details ; Refined as a perfect inversion twin. ; _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 149 _refine_ls_number_reflns 2441 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.048 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0468 _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^)+(0.0638P)^2^+0.1304P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1137 _refine_ls_wR_factor_ref 0.1192 _reflns_number_gt 2124 _reflns_number_total 2441 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ef3029sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P c' _cod_database_code 2022621 _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 ; 2 0 0 2317.27 87.09 2 0 0 2365.26 87.79 2 0 0 2394.36 87.89 2 0 0 2310.47 87.09 -2 0 0 2288.37 86.99 2 0 0 2268.87 87.69 -2 0 0 2264.77 88.99 -2 0 0 2175.98 87.59 -2 0 0 2303.57 87.09 -2 0 0 2297.07 87.49 -2 0 0 2366.66 87.69 -2 0 0 2314.07 85.99 -3 0 0 446.76 18.60 3 0 0 409.36 19.00 3 0 0 411.16 18.30 3 0 0 411.36 18.30 3 0 0 438.86 19.40 -3 0 0 448.26 18.30 3 0 0 448.56 19.20 -3 0 0 400.06 18.70 -3 0 0 515.35 23.60 -3 0 0 406.56 19.00 -4 0 0 161.88 8.90 4 0 0 152.28 10.20 4 0 0 143.29 9.60 4 0 0 141.89 8.90 -4 0 0 160.98 9.30 -4 0 0 154.58 10.20 -4 0 0 164.58 10.60 4 0 0 157.48 10.50 -4 0 0 136.59 13.80 -5 0 0 4.90 3.80 -5 0 0 -0.80 5.10 5 0 0 2.20 4.50 -5 0 0 -2.40 3.30 5 0 0 9.60 5.00 -6 0 0 60.79 9.70 6 0 0 45.90 8.80 0 -1 0 0.10 0.20 0 -1 0 0.30 0.20 0 1 0 -0.10 0.20 0 1 0 0.00 0.10 1 -1 0 348.57 14.20 1 -1 0 355.46 13.40 1 -1 0 350.36 14.00 -1 -1 0 358.76 14.40 -1 -1 0 338.47 14.20 -1 -1 0 346.57 14.00 1 -1 0 349.27 14.20 1 -1 0 355.66 14.10 1 -1 0 351.06 14.30 -1 -1 0 358.46 14.20 1 1 0 354.36 14.00 -1 1 0 356.86 14.10 1 1 0 356.76 14.50 1 1 0 358.76 13.90 1 1 0 353.46 14.20 -1 1 0 367.46 14.10 1 1 0 352.16 14.10 -1 1 0 350.66 14.40 -1 1 0 375.56 14.30 -2 -1 0 1264.07 48.90 -2 -1 0 1237.08 49.00 -2 -1 0 1207.88 48.60 -2 -1 0 1222.38 48.10 2 -1 0 1276.97 48.70 -2 -1 0 1253.97 48.30 2 -1 0 1292.77 49.00 2 -1 0 1291.67 47.40 2 -1 0 1199.28 49.50 2 -1 0 1268.77 48.40 2 1 0 1277.77 49.00 2 1 0 1188.78 49.50 2 1 0 1286.07 47.30 2 1 0 1249.57 48.20 2 1 0 1279.07 48.50 2 1 0 1242.78 48.20 -2 1 0 1186.98 48.60 -2 1 0 1271.77 48.30 2 1 0 1304.87 49.30 2 1 0 1304.67 48.90 -2 1 0 1274.57 48.80 -2 1 0 1261.47 48.80 -2 1 0 1300.07 48.40 -3 -1 0 848.22 33.40 3 -1 0 870.41 34.00 3 -1 0 822.02 33.30 -3 -1 0 788.52 33.70 3 -1 0 816.02 34.00 3 -1 0 836.42 32.00 -3 -1 0 840.72 33.10 3 -1 0 827.52 33.40 -3 -1 0 838.02 34.30 -3 1 0 883.31 33.60 -3 1 0 847.82 34.00 3 1 0 857.41 34.40 -3 1 0 845.02 34.10 3 1 0 848.02 34.10 3 1 0 806.02 33.90 -3 1 0 823.62 33.90 3 1 0 818.42 33.20 -3 1 0 796.02 34.20 3 1 0 853.21 34.80 3 1 0 827.22 33.40 3 1 0 799.92 33.20 -3 1 0 808.62 31.70 4 -1 0 160.78 12.30 -4 -1 0 144.09 9.90 -4 -1 0 129.29 9.50 4 -1 0 131.69 6.70 -4 -1 0 138.19 8.60 4 -1 0 144.89 9.70 -4 -1 0 146.79 8.30 4 -1 0 128.99 9.10 4 -1 0 143.99 9.50 4 1 0 126.09 8.30 4 1 0 136.39 9.40 4 1 0 117.69 8.30 4 1 0 148.99 10.60 4 1 0 124.19 8.90 -4 1 0 136.89 8.60 -4 1 0 137.09 9.70 -4 1 0 125.19 9.30 -4 1 0 132.99 8.30 4 1 0 137.49 9.90 -4 1 0 127.39 9.20 5 -1 0 21.90 5.90 -5 -1 0 31.30 5.10 -5 -1 0 31.90 7.40 -5 -1 0 29.50 5.70 5 1 0 29.60 6.30 -5 1 0 30.60 5.60 -5 1 0 20.60 6.10 5 1 0 24.80 6.00 -6 -1 0 15.50 6.60 6 -1 0 9.50 7.10 -6 -1 0 20.70 7.10 6 -1 0 3.20 6.60 6 1 0 9.50 8.10 -6 1 0 20.60 7.40 6 1 0 10.10 7.50 0 -2 0 1253.37 47.60 0 -2 0 1278.57 47.50 0 -2 0 1224.28 47.40 0 -2 0 1273.87 47.50 0 -2 0 1268.37 47.40 0 2 0 1334.97 48.10 0 2 0 1219.58 47.60 0 2 0 1256.57 47.50 0 2 0 1228.58 47.40 0 2 0 1239.98 47.50 -2 -2 0 461.45 18.50 -2 -2 0 458.85 19.30 -2 -2 0 446.76 19.10 -2 -2 0 438.56 18.80 2 -2 0 458.95 18.90 2 -2 0 445.06 18.50 2 -2 0 458.75 19.20 2 -2 0 455.25 17.20 2 -2 0 443.16 19.00 2 -2 0 445.76 18.70 -2 -2 0 455.15 18.30 2 2 0 459.15 19.60 -2 2 0 446.26 18.90 2 2 0 453.75 19.00 -2 2 0 450.25 18.90 2 2 0 445.36 19.00 2 2 0 453.15 18.20 -2 2 0 435.56 19.30 2 2 0 432.96 18.30 -2 2 0 478.05 18.70 2 2 0 445.56 18.50 2 2 0 458.95 17.80 -2 2 0 466.35 18.90 3 -2 0 339.47 14.90 -3 -2 0 302.47 14.10 3 -2 0 344.17 15.20 -3 -2 0 322.97 15.20 -3 -2 0 287.27 14.90 -3 -2 0 302.17 13.70 -3 -2 0 281.27 14.40 3 -2 0 318.37 12.40 3 -2 0 308.47 14.30 3 -2 0 322.37 14.20 3 2 0 309.57 14.10 3 2 0 323.17 15.00 3 2 0 312.87 12.50 -3 2 0 283.57 14.90 -3 2 0 313.37 14.90 -3 2 0 290.97 14.50 -3 2 0 306.17 14.10 3 2 0 332.67 15.40 -3 2 0 295.97 12.90 3 2 0 345.77 15.80 -3 2 0 295.57 14.60 3 2 0 321.87 13.80 4 -2 0 312.97 17.30 4 -2 0 393.56 18.20 4 -2 0 323.47 14.30 4 -2 0 347.67 16.90 4 -2 0 380.86 17.90 -4 -2 0 326.77 19.40 -4 -2 0 383.56 17.10 -4 -2 0 373.26 16.20 -4 -2 0 385.56 18.30 4 2 0 327.47 17.20 4 2 0 354.26 18.80 4 2 0 386.66 18.10 -4 2 0 371.56 17.80 4 2 0 336.47 16.50 4 2 0 365.86 18.30 -4 2 0 389.36 16.90 4 2 0 343.77 16.20 -4 2 0 333.57 17.80 -5 -2 0 9.70 4.00 5 -2 0 16.90 5.50 -5 -2 0 12.10 4.50 -5 -2 0 11.70 6.50 5 -2 0 4.70 5.20 -5 2 0 5.80 5.80 5 2 0 8.60 5.10 5 2 0 13.50 5.60 5 2 0 19.60 6.00 -5 2 0 10.30 4.20 -6 -2 0 5.50 7.20 -6 -2 0 15.10 6.10 6 -2 0 4.90 6.50 6 -2 0 -0.10 6.80 -6 2 0 5.00 7.00 -6 2 0 6.20 6.00 6 2 0 8.30 8.10 0 -3 0 192.48 8.60 0 -3 0 200.58 8.60 0 -3 0 195.28 8.50 0 -3 0 191.38 8.80 0 -3 0 199.78 8.70 0 -3 0 198.38 8.50 0 -3 0 206.38 8.20 0 3 0 202.28 8.60 0 3 0 190.28 8.80 0 3 0 194.58 8.50 0 3 0 196.98 8.60 0 3 0 204.68 8.80 -2 -3 0 3092.49 114.69 -2 -3 0 3083.59 115.09 2 -3 0 3129.49 115.19 2 -3 0 2994.70 114.69 2 -3 0 3010.10 115.09 -2 -3 0 3012.00 115.39 2 -3 0 3046.50 114.59 -2 -3 0 3006.60 115.69 2 -3 0 2937.71 115.09 -2 -3 0 2913.21 114.99 -2 -3 0 3053.19 114.49 2 -3 0 3061.89 115.39 2 3 0 3125.39 116.09 -2 3 0 3157.78 115.19 -2 3 0 2944.91 115.59 2 3 0 3080.19 115.39 -2 3 0 3088.49 113.29 2 3 0 2984.00 115.09 2 3 0 2948.51 114.49 2 3 0 3001.70 114.79 -2 3 0 3210.78 115.09 3 -3 0 195.28 10.50 3 -3 0 212.28 10.90 -3 -3 0 185.78 10.30 -3 -3 0 200.78 11.10 3 -3 0 186.38 10.60 3 -3 0 208.88 11.20 -3 -3 0 201.28 10.20 -3 -3 0 196.98 9.70 -3 -3 0 183.88 11.10 3 -3 0 204.48 10.10 3 3 0 209.18 11.00 -3 3 0 213.48 10.40 3 3 0 212.88 11.90 -3 3 0 201.08 10.70 3 3 0 213.68 9.10 3 3 0 207.98 10.60 -3 3 0 216.98 11.00 3 3 0 188.48 9.90 3 3 0 205.68 10.30 -3 3 0 180.38 11.00 -3 3 0 195.58 10.60 4 -3 0 84.89 8.10 -4 -3 0 90.69 8.30 -4 -3 0 80.39 6.00 4 -3 0 66.39 7.00 4 -3 0 73.49 7.30 -4 -3 0 89.79 6.90 4 -3 0 75.99 7.90 4 3 0 84.89 8.40 -4 3 0 84.09 8.10 4 3 0 76.59 6.10 4 3 0 72.39 7.00 4 3 0 84.49 9.10 -4 3 0 89.09 7.30 -4 3 0 72.59 8.40 -4 3 0 74.49 7.70 4 3 0 81.29 8.20 -5 -3 0 52.09 12.60 5 -3 0 58.39 8.50 -5 -3 0 66.09 8.00 5 3 0 62.39 9.60 -5 3 0 80.89 13.20 5 3 0 60.39 8.30 5 3 0 77.39 9.70 -6 -3 0 7.70 6.40 -6 -3 0 -1.70 8.00 6 -3 0 7.80 6.70 6 -3 0 -8.30 6.50 -6 3 0 0.60 5.90 -6 3 0 11.40 7.40 6 3 0 15.40 7.90 0 -4 0 600.04 24.20 0 -4 0 604.44 24.00 0 -4 0 616.84 23.40 0 -4 0 601.24 24.30 0 -4 0 602.44 24.00 0 -4 0 593.54 23.80 0 -4 0 595.44 23.80 0 4 0 615.94 24.30 0 4 0 592.24 24.90 0 4 0 588.34 23.80 0 4 0 598.14 24.00 0 4 0 595.74 24.00 -1 -4 0 1466.75 54.39 1 -4 0 1343.97 54.09 -1 -4 0 1446.96 54.19 -1 -4 0 1416.36 54.09 -1 -4 0 1336.27 54.59 1 -4 0 1412.36 54.09 1 -4 0 1382.36 54.59 1 -4 0 1419.96 54.59 1 -4 0 1381.16 53.79 -1 -4 0 1457.15 53.69 -1 4 0 1428.46 54.29 1 4 0 1473.35 54.39 1 4 0 1454.15 53.59 1 4 0 1437.46 54.29 -1 4 0 1394.66 54.59 -1 4 0 1336.17 54.39 1 4 0 1463.45 54.99 -1 4 0 1400.66 53.99 1 4 0 1374.26 53.99 -1 4 0 1427.06 54.19 -1 4 0 1345.97 54.09 -2 -4 0 3034.30 113.29 -2 -4 0 2862.41 114.49 2 -4 0 3022.70 113.49 -2 -4 0 3085.99 113.49 -2 -4 0 2938.41 113.79 2 -4 0 2982.40 116.99 2 -4 0 3004.20 113.99 2 -4 0 2915.91 113.99 2 -4 0 3024.60 113.39 -2 -4 0 3062.09 114.29 -2 4 0 2953.20 112.09 -2 4 0 2966.80 113.99 -2 4 0 3107.99 113.99 -2 4 0 2973.70 114.59 2 4 0 3101.99 116.59 2 4 0 3143.09 115.49 2 4 0 2973.20 113.19 2 4 0 2881.51 113.49 2 4 0 3041.00 113.89 3 -4 0 93.09 7.00 3 -4 0 80.49 6.40 3 -4 0 69.89 7.80 -3 -4 0 94.09 5.80 3 -4 0 103.39 7.80 -3 -4 0 87.09 7.20 -3 -4 0 95.39 6.40 -3 -4 0 95.99 7.40 3 -4 0 92.89 6.20 3 4 0 101.29 7.30 -3 4 0 98.99 7.30 3 4 0 92.89 6.10 3 4 0 94.99 7.90 3 4 0 91.49 5.50 -3 4 0 93.59 8.70 -3 4 0 89.69 8.50 -3 4 0 87.19 6.50 3 4 0 91.29 7.50 -3 4 0 89.79 6.70 -4 -4 0 35.20 6.40 4 -4 0 28.90 5.90 -4 -4 0 31.50 4.80 4 -4 0 38.40 5.30 4 -4 0 29.00 6.00 -4 -4 0 33.70 4.40 4 -4 0 43.00 6.50 -4 4 0 39.00 5.80 4 4 0 29.50 7.30 4 4 0 45.30 6.70 4 4 0 39.70 6.80 -4 4 0 30.20 6.20 -4 4 0 31.30 4.80 4 4 0 42.00 6.20 5 -4 0 0.10 5.10 -5 -4 0 1.80 5.00 -5 -4 0 8.20 4.50 5 -4 0 -7.60 4.90 5 -4 0 0.30 4.20 5 4 0 1.60 4.90 -5 4 0 -6.80 4.30 5 4 0 4.40 5.00 5 4 0 10.80 6.30 -5 4 0 -1.10 5.10 -6 -4 0 4.00 5.90 -6 -4 0 4.20 8.80 6 -4 0 -10.50 8.60 6 -4 0 0.70 7.20 6 4 0 8.50 7.20 6 4 0 -14.80 15.10 -6 4 0 7.90 7.70 -6 4 0 4.20 8.30 0 -5 0 -0.90 1.20 0 -5 0 1.30 1.40 0 -5 0 0.80 1.20 0 -5 0 -0.40 1.10 0 -5 0 -1.50 1.40 0 5 0 1.90 1.70 0 5 0 -0.50 1.10 0 5 0 1.00 1.30 0 5 0 0.50 1.30 0 5 0 -1.80 1.20 1 -5 0 82.49 5.30 -1 -5 0 81.39 5.30 1 -5 0 87.49 5.90 1 -5 0 87.59 5.20 1 -5 0 82.99 5.40 1 -5 0 83.09 5.30 -1 -5 0 85.29 5.30 -1 -5 0 96.09 4.90 -1 -5 0 87.79 5.50 -1 -5 0 82.79 5.70 -1 5 0 87.59 5.20 -1 5 0 83.89 5.40 1 5 0 83.49 5.20 1 5 0 87.59 5.50 -1 5 0 84.99 6.00 -1 5 0 89.49 5.30 -1 5 0 92.99 5.50 1 5 0 91.49 5.70 -1 5 0 83.69 5.40 1 5 0 85.09 5.40 1 5 0 85.59 4.70 -2 -5 0 1263.77 52.39 -2 -5 0 1307.17 50.99 2 -5 0 1355.46 51.69 -2 -5 0 1368.06 52.99 2 -5 0 1310.17 51.79 -2 -5 0 1360.86 51.99 2 -5 0 1346.47 51.09 2 -5 0 1274.27 51.69 -2 -5 0 1216.48 51.39 2 -5 0 1398.16 52.39 -2 -5 0 1316.87 51.09 2 5 0 1431.36 53.39 2 5 0 1317.77 51.59 -2 5 0 1249.88 51.79 2 5 0 1335.77 50.89 2 5 0 1363.56 52.09 -2 5 0 1279.87 52.49 -2 5 0 1286.37 52.69 2 5 0 1289.17 51.39 -2 5 0 1261.57 49.80 -2 5 0 1359.26 51.89 3 -5 0 169.08 11.30 -3 -5 0 173.78 9.60 -3 -5 0 161.48 10.60 3 -5 0 184.28 10.80 3 -5 0 181.48 10.30 -3 -5 0 166.28 9.00 -3 -5 0 178.48 10.80 3 -5 0 169.28 10.10 -3 -5 0 164.78 9.90 3 -5 0 179.38 9.50 -3 5 0 194.28 10.60 -3 5 0 167.28 10.20 -3 5 0 196.58 10.40 3 5 0 189.08 11.80 3 5 0 177.68 10.60 -3 5 0 164.28 10.80 3 5 0 168.78 9.60 -4 -5 0 14.40 5.10 -4 -5 0 20.70 4.30 4 -5 0 17.40 5.10 4 -5 0 16.80 3.80 -4 -5 0 13.80 3.10 4 -5 0 12.90 5.10 -4 5 0 10.10 4.60 -4 5 0 14.80 4.60 4 5 0 17.40 5.20 4 5 0 11.60 4.60 4 5 0 13.30 4.60 5 -5 0 34.40 7.70 5 -5 0 42.10 7.30 -5 -5 0 39.00 8.00 5 -5 0 47.10 7.90 -5 -5 0 40.00 6.50 -5 5 0 49.90 8.50 -5 5 0 38.80 7.80 5 5 0 34.00 8.30 5 5 0 41.20 8.60 5 5 0 48.30 8.30 6 -5 0 -7.60 7.10 6 -5 0 1.90 7.50 -6 -5 0 14.90 9.30 -6 5 0 11.40 7.60 6 5 0 12.10 9.10 6 5 0 -5.30 7.20 -6 5 0 3.00 8.10 0 -6 0 2412.76 91.69 0 -6 0 2388.36 91.69 0 -6 0 2392.36 91.89 0 -6 0 2460.05 91.39 0 -6 0 2414.86 90.69 0 -6 0 2303.37 91.19 0 6 0 2369.96 91.39 0 6 0 2452.45 91.79 0 6 0 2378.26 91.59 0 6 0 2491.25 92.19 0 6 0 2341.27 92.09 1 -6 0 531.05 23.90 -1 -6 0 577.74 24.00 1 -6 0 546.15 24.10 1 -6 0 577.54 24.10 1 -6 0 573.84 24.60 -1 -6 0 589.24 23.30 -1 -6 0 576.14 24.70 -1 -6 0 589.24 24.10 1 -6 0 577.54 23.60 -1 6 0 581.34 23.80 1 6 0 561.54 24.30 -1 6 0 577.64 24.80 1 6 0 585.04 23.20 -1 6 0 613.34 24.40 1 6 0 571.84 24.00 -1 6 0 553.64 24.00 -1 6 0 594.14 24.10 1 6 0 609.94 24.50 2 -6 0 233.88 12.50 -2 -6 0 262.47 12.80 2 -6 0 260.87 12.00 2 -6 0 263.67 12.60 -2 -6 0 254.17 12.50 -2 -6 0 249.78 12.90 -2 -6 0 261.07 11.90 2 -6 0 261.27 13.30 -2 -6 0 240.98 13.20 2 6 0 265.77 13.00 2 6 0 259.57 12.40 2 6 0 253.57 13.90 -2 6 0 268.77 12.90 2 6 0 248.28 11.60 -2 6 0 250.17 12.10 -2 6 0 269.77 12.80 -2 6 0 240.48 12.10 2 6 0 254.27 12.60 -2 6 0 234.58 12.40 -2 6 0 246.68 10.70 -3 -6 0 1279.07 50.89 3 -6 0 1272.87 49.30 3 -6 0 1138.59 49.20 -3 -6 0 1261.57 49.40 3 -6 0 1138.29 50.09 3 -6 0 1299.97 50.19 -3 -6 0 1210.58 50.09 3 -6 0 1295.57 50.99 3 6 0 1155.18 49.70 3 6 0 1151.68 48.80 -3 6 0 1302.67 50.29 3 6 0 1344.47 51.09 3 6 0 1283.07 52.29 -3 6 0 1303.67 50.39 4 -6 0 12.60 3.70 -4 -6 0 10.20 3.80 4 -6 0 12.30 5.20 -4 -6 0 14.80 4.00 -4 -6 0 12.00 5.60 -4 6 0 16.30 5.40 4 6 0 5.90 4.90 5 -6 0 -0.70 4.60 5 -6 0 -2.50 5.70 -5 -6 0 -0.10 6.30 -5 -6 0 6.90 4.70 5 -6 0 11.00 5.90 5 6 0 -4.50 5.60 5 6 0 10.20 6.10 5 6 0 9.20 7.00 -5 6 0 6.80 5.90 -5 6 0 -1.30 5.70 0 -7 0 1132.99 45.30 0 -7 0 1100.29 44.50 0 -7 0 1039.30 43.90 0 -7 0 1140.79 44.30 0 -7 0 1156.18 44.70 0 -7 0 1148.09 43.50 0 -7 0 1095.69 44.70 0 7 0 1068.69 45.00 0 7 0 1106.49 44.50 0 7 0 1089.99 44.20 0 7 0 1190.48 45.40 0 7 0 1151.58 44.80 -1 -7 0 69.99 5.80 1 -7 0 68.79 5.40 -1 -7 0 68.79 4.90 1 -7 0 60.49 5.50 -1 -7 0 69.19 5.50 1 -7 0 68.29 6.50 -1 -7 0 72.09 5.70 1 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4 -11 3.70 5.60 1 4 11 4.60 4.80 -1 4 -11 2.20 5.30 1 4 11 5.50 3.70 2 -4 11 33.50 6.50 -2 -4 -11 34.10 7.50 -2 -4 -11 37.50 10.60 2 4 11 29.20 6.40 2 4 11 18.60 6.90 -2 4 -11 32.20 7.80 3 -5 -11 26.40 7.40 3 -5 -11 24.70 7.20 3 5 -11 29.80 9.20 3 5 -11 26.00 7.30 -3 5 11 24.60 7.20 2 -5 -11 55.99 8.20 2 -5 -11 56.99 9.00 2 -5 -11 65.19 9.00 -2 5 11 82.09 11.10 2 5 -11 86.49 11.70 -2 5 11 70.49 8.70 1 -5 -11 23.10 5.70 1 -5 -11 21.10 5.90 1 -5 -11 28.60 7.40 -1 5 11 24.50 6.70 1 5 -11 10.00 6.10 -1 5 11 16.90 5.70 0 -5 -11 33.90 6.50 0 -5 -11 52.89 9.20 0 5 11 37.70 7.80 0 5 -11 41.10 8.20 0 5 11 50.19 7.30 -1 -5 -11 1.30 5.40 -1 -5 -11 8.00 7.20 -1 5 -11 -3.50 6.00 1 5 11 0.10 5.20 1 5 11 4.30 4.00 -1 5 -11 -3.50 5.40 -2 -5 -11 32.50 10.00 -2 -5 -11 32.50 9.80 2 5 11 27.90 6.30 -2 5 -11 36.30 8.80 -2 5 -11 14.30 7.10 2 5 11 22.10 6.90 3 -6 -11 18.50 12.50 3 6 -11 26.70 8.00 -3 6 11 23.90 7.40 3 6 -11 37.00 10.60 2 -6 -11 22.40 7.20 2 -6 -11 10.60 6.40 -2 6 11 21.10 7.80 2 6 -11 26.20 8.00 1 -6 -11 32.20 6.70 1 -6 -11 29.30 6.60 1 -6 -11 43.90 8.70 1 6 -11 17.40 7.30 -1 6 11 34.00 6.10 -1 6 11 21.50 7.50 0 -6 -11 6.40 5.60 0 -6 -11 4.40 6.50 0 6 11 8.40 6.20 0 6 -11 4.30 6.50 0 6 11 6.80 4.50 -1 -6 -11 29.60 7.20 -1 -6 -11 5.10 11.80 1 6 11 15.70 5.40 1 6 11 23.40 7.30 -1 6 -11 23.30 11.80 2 -7 -11 41.90 8.20 -2 7 11 49.90 9.80 2 7 -11 38.70 11.20 1 -7 -11 46.00 9.40 1 -7 -11 47.20 7.70 1 -7 -11 42.00 8.70 -1 7 11 48.00 9.80 1 7 -11 45.60 9.20 0 -7 -11 85.89 13.70 0 7 11 62.79 8.50 0 7 11 62.99 10.60 -1 -7 -11 32.60 9.70 -1 -7 -11 28.10 7.60 -1 7 -11 24.20 8.20 1 7 11 23.30 6.50 1 7 11 21.70 8.00 1 -8 -11 55.89 8.90 1 -8 -11 26.10 9.60 -1 8 11 53.19 10.30 -1 8 11 31.60 6.90 1 8 -11 40.60 9.00 -1 0 12 64.29 7.80 -1 0 12 73.09 10.10 0 0 12 66.49 9.50 0 0 -12 68.29 8.80 0 0 12 48.30 6.80 0 0 -12 45.50 8.00 -1 0 -12 22.00 7.50 1 0 12 27.30 5.40 -2 0 -12 28.90 8.80 -2 1 12 24.30 6.40 -2 1 12 19.90 4.80 -1 -1 12 13.60 4.40 -1 1 12 1.90 3.60 -1 1 12 9.00 5.70 0 -1 12 13.90 4.30 0 -1 -12 14.10 6.50 0 1 12 18.00 5.00 0 1 -12 11.40 5.80 0 1 -12 4.60 5.50 0 1 12 20.00 6.10 1 -1 12 3.00 3.70 -1 -1 -12 4.90 6.70 1 1 12 -2.00 3.70 1 1 12 11.60 5.70 -1 1 -12 3.60 6.20 -2 2 12 64.59 9.10 -2 2 12 66.59 8.40 1 -2 -12 16.00 6.50 -1 2 12 22.40 5.10 -1 2 12 30.00 7.50 1 2 -12 24.10 6.60 0 -2 -12 43.10 8.40 0 -2 12 30.40 5.10 0 2 12 29.10 7.20 0 2 12 29.70 6.00 0 2 -12 34.30 7.90 1 -2 12 10.60 4.30 -1 -2 -12 12.70 7.30 -1 2 -12 3.90 6.40 -1 2 -12 3.50 6.40 1 2 12 18.00 6.10 1 2 12 17.90 5.20 3 -3 -12 88.19 11.70 3 3 -12 82.29 12.80 2 -3 -12 90.39 10.10 -2 3 12 87.29 10.00 -2 3 12 92.89 10.70 1 -3 -12 24.90 5.50 1 -3 -12 19.80 6.50 -1 3 12 16.60 5.20 1 3 -12 23.60 6.60 -1 3 12 26.40 7.40 0 -3 -12 58.99 7.50 0 -3 12 44.20 6.40 0 -3 -12 70.39 10.60 0 3 12 43.20 6.70 0 3 12 42.80 8.60 0 3 -12 36.00 8.00 -1 -3 -12 31.50 7.10 1 -3 12 38.20 7.00 -1 -3 -12 40.20 9.20 -1 3 -12 33.50 7.80 1 3 12 24.30 6.50 1 3 12 40.80 8.00 3 -4 -12 19.40 6.80 3 -4 -12 12.60 7.10 3 4 -12 24.10 9.10 2 -4 -12 0.10 5.00 2 4 -12 7.90 6.40 -2 4 12 11.00 5.90 -2 4 12 10.20 4.90 1 -4 -12 9.20 6.60 1 -4 -12 14.70 5.60 -1 4 12 10.40 6.50 -1 4 12 14.00 4.90 1 4 -12 19.10 7.10 0 -4 -12 12.60 5.50 0 -4 -12 18.80 8.00 0 4 12 12.70 6.40 0 4 -12 6.30 6.70 0 4 12 6.20 3.90 -1 -4 -12 17.60 8.50 1 -4 12 13.50 5.70 -1 -4 -12 10.70 6.10 1 4 12 9.40 5.40 -1 4 -12 5.10 8.10 1 4 12 12.30 6.70 2 -5 -12 3.80 11.60 2 -5 -12 3.20 6.10 2 5 -12 -0.10 6.20 -2 5 12 7.30 6.90 1 -5 -12 47.30 8.40 1 -5 -12 38.70 9.20 -1 5 12 50.79 10.10 -1 5 12 41.00 6.70 1 5 -12 40.50 8.30 0 -5 -12 49.90 8.30 0 -5 -12 59.79 13.00 0 5 12 40.40 7.20 0 5 12 41.40 9.60 0 5 -12 26.10 13.00 1 -6 -12 53.99 16.90 -1 6 12 71.89 8.90 -1 6 12 79.19 12.10 1 6 -12 52.09 14.10 0 -6 -12 27.70 8.70 -1 0 13 4.20 4.10 0 0 13 0.40 4.20 -2 1 13 97.59 12.30 -2 1 13 77.09 9.20 -1 -1 13 18.60 4.80 -1 1 13 28.00 8.00 -1 1 13 19.20 5.50 0 -1 -13 7.50 8.10 0 -1 13 11.70 4.60 0 1 13 18.20 7.50 0 1 13 12.70 5.00 -2 2 13 62.79 8.10 -1 2 13 13.50 4.90 -1 2 13 25.60 7.60 0 -2 -13 8.50 7.20 0 -2 13 5.20 4.50 0 2 13 13.70 6.60 0 2 -13 15.70 6.50 0 2 13 6.20 4.00 -1 3 13 22.20 5.40 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 86040 _shelx_res_file ; TITL cakmak2_0m_a.res in Pc CELL 0.71073 4.9916 10.8497 10.0075 90.000 98.411 90.000 ZERR 2.00 0.0005 0.0012 0.0010 0.000 0.003 0.000 LATT -1 SYMM X, - Y, 1/2 + Z SFAC C H N O S UNIT 20 18 2 2 4 MERG 2 OMIT -4.00 180.00 OMIT 0 1 0 TWIN DFIX 0.860 0.020 N1 H1A EQIV $1 x, -y+1, z+1/2 HTAB C3 O1_$1 HTAB N1 O1_$1 DFIX 1.400 0.020 C9X C10X DFIX 1.600 0.020 C10X S2X EADP C8X C9X C10X S2X FLAT 0.100 C7 C8X C9X C10X S2X FMAP 2 PLAN 5 ACTA BOND BOND $H CONF L.S. 30 WGHT 0.063800 0.130400 FVAR 2.09537 0.70250 C1 1 0.923758 0.770426 0.494708 11.00000 0.06673 0.05241 = 0.08628 0.00734 0.02104 -0.00762 AFIX 43 H1 2 1.045658 0.828735 0.471632 11.00000 -1.20000 AFIX 0 C2 1 0.877957 0.749528 0.620454 11.00000 0.07961 0.06715 = 0.07090 -0.00779 -0.00036 -0.01646 AFIX 43 H2 2 0.965531 0.792349 0.694767 11.00000 -1.20000 AFIX 0 C3 1 0.685965 0.657226 0.630715 11.00000 0.06524 0.06039 = 0.04197 0.00311 0.00993 -0.01544 AFIX 43 H3 2 0.632555 0.631787 0.711559 11.00000 -1.20000 AFIX 0 C4 1 0.585348 0.608453 0.505210 11.00000 0.04552 0.03821 = 0.03427 0.00592 0.01210 0.01029 C5 1 0.389455 0.509232 0.466246 11.00000 0.04832 0.03692 = 0.02803 0.00068 0.00841 0.01063 C6 1 0.081379 0.356550 0.537081 11.00000 0.05102 0.05501 = 0.04631 -0.00434 0.01119 -0.00536 AFIX 23 H6A 2 -0.018353 0.366428 0.446988 11.00000 -1.20000 H6B 2 -0.047345 0.360507 0.600781 11.00000 -1.20000 AFIX 0 O1 4 0.336703 0.474928 0.347602 11.00000 0.08139 0.06131 = 0.02440 -0.00443 0.01118 -0.00160 S1 5 0.733466 0.678117 0.381718 11.00000 0.08891 0.07270 = 0.05069 0.00797 0.02802 -0.01418 N1 3 0.275231 0.457419 0.564505 11.00000 0.05872 0.04257 = 0.02521 -0.00438 0.00954 -0.00149 C7 1 0.216397 0.232600 0.547512 11.00000 0.05122 0.04707 = 0.04582 0.00052 0.00115 -0.01483 PART 1 C8 1 0.188455 0.146348 0.642765 21.00000 0.18310 0.09069 = 0.11209 -0.00220 0.03680 -0.03455 AFIX 43 H8 2 0.079631 0.154460 0.710161 21.00000 -1.20000 AFIX 0 C9 1 0.351333 0.041212 0.623956 21.00000 0.18996 0.04770 = 0.10133 0.01279 -0.04765 -0.01853 AFIX 43 H9 2 0.374235 -0.024442 0.684294 21.00000 -1.20000 AFIX 0 C10 1 0.462295 0.045357 0.517332 21.00000 0.07712 0.04602 = 0.20094 -0.03846 -0.02805 0.01540 AFIX 43 H10 2 0.554103 -0.020553 0.485586 21.00000 -1.20000 AFIX 0 S2 5 0.423273 0.187258 0.438070 21.00000 0.09067 0.05592 = 0.09092 0.00550 0.02942 0.02079 PART 2 C8X 1 0.441388 0.187427 0.495599 -21.00000 0.09564 0.06017 = 0.09101 0.01658 0.01636 -0.01142 AFIX 43 H8X 2 0.533883 0.238491 0.443285 -21.00000 -1.20000 AFIX 0 C9X 1 0.531392 0.064061 0.521665 -21.00000 0.09564 0.06017 = 0.09101 0.01658 0.01636 -0.01142 AFIX 43 H9X 2 0.667489 0.022299 0.486026 -21.00000 -1.20000 AFIX 0 C10X 1 0.370049 0.020981 0.611913 -21.00000 0.09564 0.06017 = 0.09101 0.01658 0.01636 -0.01142 AFIX 43 H10X 2 0.364810 -0.060813 0.639202 -21.00000 -1.20000 AFIX 0 S2X 5 0.193163 0.128456 0.663981 -21.00000 0.09564 0.06017 = 0.09101 0.01658 0.01636 -0.01142 PART 0 H1A 2 0.325476 0.481845 0.644273 11.00000 -1.20000 HKLF 4 REM cakmak2_0m_a.res in Pc REM R1 = 0.0468 for 2124 Fo > 4sig(Fo) and 0.0545 for all 2441 data REM 149 parameters refined using 7 restraints END WGHT 0.0637 0.1309 REM Highest difference peak 0.242, deepest hole -0.196, 1-sigma level 0.042 Q1 1 0.4909 0.1963 0.5130 11.00000 0.05 0.24 Q2 1 0.2735 0.1579 0.4271 11.00000 0.05 0.22 Q3 1 0.9025 0.7038 0.4375 11.00000 0.05 0.21 Q4 1 0.5909 0.6616 0.4372 11.00000 0.05 0.20 Q5 1 0.4841 0.1092 0.4612 11.00000 0.05 0.20 ; _shelx_res_checksum 13227 _shelxl_version_number .2013 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, 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 C C1 0.9238(10) 0.7704(4) 0.4947(5) 0.0675(11) Uani d 1 . . H H1 1.0457 0.8287 0.4716 0.081 Uiso calc 1 . . C C2 0.8780(11) 0.7495(5) 0.6205(5) 0.0737(13) Uani d 1 . . H H2 0.9655 0.7923 0.6948 0.088 Uiso calc 1 . . C C3 0.6860(9) 0.6572(4) 0.6307(4) 0.0557(10) Uani d 1 . . H H3 0.6326 0.6318 0.7116 0.067 Uiso calc 1 . . C C4 0.5853(7) 0.6085(3) 0.5052(3) 0.0387(7) Uani d 1 . . C C5 0.3895(7) 0.5092(3) 0.4662(3) 0.0375(7) Uani d 1 . . C C6 0.0814(8) 0.3565(4) 0.5371(4) 0.0504(9) Uani d 1 . . H H6A -0.0184 0.3664 0.4470 0.060 Uiso calc 1 . . H H6B -0.0473 0.3605 0.6008 0.060 Uiso calc 1 . . O O1 0.3367(6) 0.4749(3) 0.3476(2) 0.0554(7) Uani d 1 . . S S1 0.7335(2) 0.67812(12) 0.38172(11) 0.0690(4) Uani d 1 . . N N1 0.2752(6) 0.4574(3) 0.5645(3) 0.0418(6) Uani d 1 . . C C7 0.2164(7) 0.2326(4) 0.5475(4) 0.0486(9) Uani d 1 . . C C8 0.188(7) 0.146(3) 0.643(4) 0.127(13) Uani d 0.702(8) A 1 H H8 0.0796 0.1545 0.7102 0.153 Uiso calc 0.702(8) A 1 C C9 0.351(5) 0.0412(13) 0.624(2) 0.120(6) Uani d 0.702(8) A 1 H H9 0.3742 -0.0244 0.6843 0.144 Uiso calc 0.702(8) A 1 C C10 0.462(2) 0.0454(10) 0.517(2) 0.113(6) Uani d 0.702(8) A 1 H H10 0.5541 -0.0206 0.4856 0.135 Uiso calc 0.702(8) A 1 S S2 0.4233(5) 0.1873(2) 0.4381(3) 0.0776(9) Uani d 0.702(8) A 1 C C8X 0.441(6) 0.187(2) 0.496(3) 0.082(2) Uani d 0.298(8) A 2 H H8X 0.5339 0.2385 0.4433 0.098 Uiso calc 0.298(8) A 2 C C9X 0.531(7) 0.064(3) 0.522(3) 0.082(2) Uani d 0.298(8) A 2 H H9X 0.6675 0.0223 0.4860 0.098 Uiso calc 0.298(8) A 2 C C10X 0.370(8) 0.021(3) 0.612(4) 0.082(2) Uani d 0.298(8) A 2 H H10X 0.3648 -0.0608 0.6392 0.098 Uiso calc 0.298(8) A 2 S S2X 0.193(2) 0.1285(15) 0.664(2) 0.082(2) Uani d 0.298(8) A 2 H H1A 0.325(13) 0.482(6) 0.644(4) 0.098 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 C1 0.067(3) 0.052(2) 0.086(3) -0.008(2) 0.021(2) 0.007(2) C2 0.080(3) 0.067(3) 0.071(3) -0.016(2) 0.000(2) -0.008(2) C3 0.065(2) 0.060(2) 0.042(2) -0.0154(19) 0.0099(17) 0.0031(16) C4 0.0455(16) 0.0382(15) 0.0343(15) 0.0103(13) 0.0121(13) 0.0059(12) C5 0.0483(19) 0.0369(15) 0.0280(13) 0.0106(13) 0.0084(12) 0.0007(12) C6 0.051(2) 0.055(2) 0.0463(18) -0.0054(17) 0.0112(16) -0.0043(15) O1 0.0814(19) 0.0613(16) 0.0244(10) -0.0016(13) 0.0112(11) -0.0044(10) S1 0.0889(8) 0.0727(7) 0.0507(6) -0.0142(6) 0.0280(5) 0.0080(5) N1 0.0587(17) 0.0426(15) 0.0252(12) -0.0015(12) 0.0095(11) -0.0044(10) C7 0.051(2) 0.0471(19) 0.0458(18) -0.0148(16) 0.0012(15) 0.0005(15) C8 0.18(2) 0.091(17) 0.112(19) -0.035(12) 0.037(13) -0.002(12) C9 0.190(15) 0.048(6) 0.101(9) -0.019(7) -0.048(9) 0.013(6) C10 0.077(7) 0.046(5) 0.201(14) 0.015(5) -0.028(9) -0.038(7) S2 0.0907(15) 0.0559(11) 0.0909(15) 0.0208(9) 0.0294(13) 0.0055(11) C8X 0.096(5) 0.060(4) 0.091(5) -0.011(3) 0.016(3) 0.017(3) C9X 0.096(5) 0.060(4) 0.091(5) -0.011(3) 0.016(3) 0.017(3) C10X 0.096(5) 0.060(4) 0.091(5) -0.011(3) 0.016(3) 0.017(3) S2X 0.096(5) 0.060(4) 0.091(5) -0.011(3) 0.016(3) 0.017(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' S S 0.1246 0.1234 '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 C2 C1 S1 . . 111.9(4) ? C2 C1 H1 . . 124.0 ? S1 C1 H1 . . 124.0 ? C1 C2 C3 . . 113.9(4) ? C1 C2 H2 . . 123.0 ? C3 C2 H2 . . 123.0 ? C4 C3 C2 . . 111.6(4) ? C4 C3 H3 . . 124.2 ? C2 C3 H3 . . 124.2 ? C3 C4 C5 . . 131.2(3) ? C3 C4 S1 . . 110.4(3) ? C5 C4 S1 . . 118.3(2) ? O1 C5 N1 . . 121.9(3) ? O1 C5 C4 . . 121.1(3) ? N1 C5 C4 . . 117.0(3) ? N1 C6 C7 . . 112.3(3) ? N1 C6 H6A . . 109.1 ? C7 C6 H6A . . 109.1 ? N1 C6 H6B . . 109.1 ? C7 C6 H6B . . 109.1 ? H6A C6 H6B . . 107.9 ? C1 S1 C4 . . 92.2(2) ? C5 N1 C6 . . 121.4(3) ? C5 N1 H1A . . 118(5) ? C6 N1 H1A . . 121(5) ? C8 C7 C6 . . 125.1(16) ? C8X C7 C6 . . 131.9(11) ? C8X C7 S2X . . 99.6(12) ? C6 C7 S2X . . 126.1(6) ? C8 C7 S2 . . 113.0(16) ? C6 C7 S2 . . 121.9(3) ? C7 C8 C9 . . 110(3) ? C7 C8 H8 . . 125.1 ? C9 C8 H8 . . 125.1 ? C10 C9 C8 . . 114.1(18) ? C10 C9 H9 . . 123.0 ? C8 C9 H9 . . 123.0 ? C9 C10 S2 . . 112.5(12) ? C9 C10 H10 . . 123.8 ? S2 C10 H10 . . 123.8 ? C7 S2 C10 . . 90.0(6) ? C7 C8X C9X . . 121(2) ? C7 C8X H8X . . 119.6 ? C9X C8X H8X . . 119.6 ? C10X C9X C8X . . 104(3) ? C10X C9X H9X . . 128.1 ? C8X C9X H9X . . 128.1 ? C9X C10X S2X . . 112(3) ? C9X C10X H10X . . 124.1 ? S2X C10X H10X . . 124.1 ? C10X S2X C7 . . 99.9(16) ? 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 C2 . 1.331(7) ? C1 S1 . 1.694(5) ? C1 H1 . 0.9300 ? C2 C3 . 1.400(6) ? C2 H2 . 0.9300 ? C3 C4 . 1.388(5) ? C3 H3 . 0.9300 ? C4 C5 . 1.468(5) ? C4 S1 . 1.707(3) ? C5 O1 . 1.235(4) ? C5 N1 . 1.331(4) ? C6 N1 . 1.460(5) ? C6 C7 . 1.501(6) ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? N1 H1A . 0.84(3) ? C7 C8 . 1.36(3) ? C7 C8X . 1.39(3) ? C7 S2X . 1.640(18) ? C7 S2 . 1.685(5) ? C8 C9 . 1.43(3) ? C8 H8 . 0.9300 ? C9 C10 . 1.27(2) ? C9 H9 . 0.9300 ? C10 S2 . 1.730(16) ? C10 H10 . 0.9300 ? C8X C9X . 1.42(4) ? C8X H8X . 0.9300 ? C9X C10X . 1.38(3) ? C9X H9X . 0.9300 ? C10X S2X . 1.60(3) ? C10X H10X . 0.9300 ? 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 C3 H3 O1 2_565 0.93 2.44 3.304(5) 154.1 N1 H1A O1 2_565 0.84(3) 2.08(3) 2.899(3) 163(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 S1 C1 C2 C3 . . . . 0.1(6) ? C1 C2 C3 C4 . . . . -0.3(6) ? C2 C3 C4 C5 . . . . 178.1(4) ? C2 C3 C4 S1 . . . . 0.3(5) ? C3 C4 C5 O1 . . . . -176.1(4) ? S1 C4 C5 O1 . . . . 1.5(4) ? C3 C4 C5 N1 . . . . 3.0(5) ? S1 C4 C5 N1 . . . . -179.4(2) ? C2 C1 S1 C4 . . . . 0.1(4) ? C3 C4 S1 C1 . . . . -0.2(3) ? C5 C4 S1 C1 . . . . -178.3(3) ? O1 C5 N1 C6 . . . . 0.2(5) ? C4 C5 N1 C6 . . . . -178.9(3) ? C7 C6 N1 C5 . . . . 89.6(4) ? N1 C6 C7 C8 . . . . 113.3(19) ? N1 C6 C7 C8X . . . . -47.2(15) ? N1 C6 C7 S2X . . . . 111.4(7) ? N1 C6 C7 S2 . . . . -66.6(4) ? C8X C7 C8 C9 . . . . -13(3) ? C6 C7 C8 C9 . . . . -178.5(13) ? S2X C7 C8 C9 . . . . -6E1(7) ? S2 C7 C8 C9 . . . . 1(3) ? C7 C8 C9 C10 . . . . -7(3) ? C8 C9 C10 S2 . . . . 9(3) ? C8 C7 S2 C10 . . . . 2.6(16) ? C8X C7 S2 C10 . . . . 54(3) ? C6 C7 S2 C10 . . . . -177.5(5) ? S2X C7 S2 C10 . . . . 4.3(7) ? C9 C10 S2 C7 . . . . -6.6(13) ? C8 C7 C8X C9X . . . . 16(3) ? C6 C7 C8X C9X . . . . 179.4(13) ? S2X C7 C8X C9X . . . . 16.8(19) ? S2 C7 C8X C9X . . . . -117(4) ? C7 C8X C9X C10X . . . . -6(3) ? C8X C9X C10X S2X . . . . -9(3) ? C9X C10X S2X C7 . . . . 17(3) ? C8 C7 S2X C10X . . . . 12E1(7) ? C8X C7 S2X C10X . . . . -18(2) ? C6 C7 S2X C10X . . . . 177.7(17) ? S2 C7 S2X C10X . . . . -4.1(19) ? _cod_database_fobs_code 2022621