#------------------------------------------------------------------------------ #$Date: 2023-08-17 04:47:18 +0300 (Thu, 17 Aug 2023) $ #$Revision: 285800 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022838.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_2022838 loop_ _publ_author_name 'Huseynov, Elnur Z.' 'Akkurt, Mehmet' 'Brito, Ivan' 'Bhattarai, Ajaya' 'Naghiyev, Farid N.' 'Asadov, Khammed A.' 'Maharramov, Abel M.' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 2-amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate ; _journal_coeditor_code WM5691 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023007090 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C7 H12 N5 S2 +, Cl -, H2 O' _chemical_formula_moiety 'C7 H12 N5 S2 +, Cl -, H2 O' _chemical_formula_sum 'C7 H14 Cl N5 O S2' _chemical_formula_weight 283.80 _chemical_name_systematic '2-Amino-5-{(1E)-1-[(carbamothioylamino)imino]ethyl}-4-methyl-1,3-thiazol-3-ium chloride monohydrate' _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 77.191(3) _cell_angle_beta 83.660(3) _cell_angle_gamma 67.860(2) _cell_formula_units_Z 2 _cell_length_a 6.3279(4) _cell_length_b 7.7816(6) _cell_length_c 14.1342(10) _cell_measurement_reflns_used 9921 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 36.298 _cell_measurement_theta_min 2.957 _cell_volume 628.35(8) _computing_cell_refinement ; SAINT (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT (Bruker, 2016) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEXII CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0532 _diffrn_reflns_av_unetI/netI 0.0406 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 34019 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 36.298 _diffrn_reflns_theta_min 2.957 _exptl_absorpt_coefficient_mu 0.624 _exptl_absorpt_correction_T_max 0.7471 _exptl_absorpt_correction_T_min 0.5703 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015). ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.500 _exptl_crystal_description prism _exptl_crystal_F_000 296 _exptl_crystal_size_max 0.040 _exptl_crystal_size_mid 0.030 _exptl_crystal_size_min 0.030 _refine_diff_density_max 0.498 _refine_diff_density_min -0.289 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 171 _refine_ls_number_reflns 6058 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0524 _refine_ls_R_factor_gt 0.0357 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+0.0995P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1016 _refine_ls_wR_factor_ref 0.1146 _reflns_number_gt 4589 _reflns_number_total 6058 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5691sup1.cif _cod_data_source_block I _cod_database_code 2022838 _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 0.975 _shelx_estimated_absorpt_t_max 0.982 _shelx_hkl_file ; -1 0 0 1354.46 67.89 1 0 0 1382.76 67.89 -2 0 0 655.23 35.70 2 0 0 673.23 35.80 -3 0 0 69.39 3.80 -3 0 0 77.39 8.60 -3 0 0 71.49 3.50 -3 0 0 68.49 3.70 -3 0 0 61.69 3.90 -3 0 0 69.09 4.10 3 0 0 87.69 9.00 3 0 0 68.39 3.90 3 0 0 68.09 3.50 3 0 0 69.79 3.80 3 0 0 63.09 3.80 3 0 0 70.99 3.40 3 0 0 71.89 3.80 -4 0 0 608.74 29.70 -4 0 0 610.94 36.40 4 0 0 586.14 29.70 4 0 0 558.94 29.60 4 0 0 639.24 37.20 4 0 0 629.74 29.70 -5 0 0 1264.67 69.89 5 0 0 1226.68 60.59 5 0 0 1238.58 69.99 -6 0 0 242.78 12.70 -6 0 0 256.47 13.90 -6 0 0 270.27 24.80 6 0 0 258.97 13.20 6 0 0 262.77 25.30 6 0 0 252.07 13.20 6 0 0 243.38 13.10 -7 0 0 138.49 8.90 -7 0 0 157.48 22.20 -7 0 0 129.39 7.20 7 0 0 127.59 7.80 7 0 0 141.69 8.00 7 0 0 137.89 7.90 -8 0 0 17.70 5.10 8 0 0 11.90 2.30 8 0 0 10.70 2.30 -9 0 0 46.50 5.50 9 0 0 41.90 4.30 9 0 0 37.60 4.10 9 -1 0 25.60 3.20 9 -1 0 23.80 4.00 9 -1 0 27.50 3.50 -9 1 0 28.40 4.50 8 -1 0 17.10 2.70 8 -1 0 18.30 2.70 -8 1 0 22.60 3.90 7 -1 0 57.49 4.60 7 -1 0 63.39 4.50 -7 1 0 51.29 5.50 6 -1 0 151.88 8.00 6 -1 0 133.79 7.70 6 -1 0 124.39 7.70 6 -1 0 156.18 22.10 -6 1 0 174.88 23.20 -6 1 0 129.69 8.50 5 -1 0 96.09 5.50 5 -1 0 91.79 5.40 5 -1 0 97.19 5.40 5 -1 0 79.39 14.10 -5 1 0 84.69 5.10 -5 1 0 86.49 6.10 -5 1 0 116.59 16.80 4 -1 0 3550.04 179.28 -4 1 0 3480.65 178.78 3 -1 0 1206.88 63.59 -3 1 0 1118.89 62.89 2 -1 0 2623.14 126.09 -2 1 0 2371.86 125.49 1 -1 0 6.30 0.70 1 -1 0 6.30 0.60 1 -1 0 4.80 0.70 1 -1 0 3.00 2.20 1 -1 0 6.80 0.70 1 -1 0 6.70 0.80 1 -1 0 7.00 0.70 -1 1 0 4.20 0.70 -1 1 0 6.10 0.70 -1 1 0 4.50 0.60 -1 1 0 7.10 0.60 -1 1 0 3.90 2.30 -1 1 0 4.70 0.70 -1 1 0 6.60 0.70 -1 -1 0 202.78 11.50 1 1 0 201.48 11.50 -2 -1 0 357.46 19.90 2 1 0 341.17 19.70 -3 -1 0 2106.79 110.59 3 1 0 2285.97 110.89 -4 -1 0 89.49 4.70 -4 -1 0 97.89 5.20 -4 -1 0 85.99 5.30 -4 -1 0 86.29 5.00 -4 -1 0 99.49 10.50 -4 -1 0 94.29 4.70 4 1 0 91.99 4.70 4 1 0 110.59 10.80 4 1 0 82.09 5.00 4 1 0 88.69 4.90 4 1 0 91.09 4.90 4 1 0 87.99 4.90 4 1 0 90.59 5.20 -5 -1 0 355.36 17.20 -5 -1 0 344.17 25.00 -5 -1 0 339.57 17.20 -5 -1 0 330.27 17.90 5 1 0 338.77 17.50 5 1 0 381.26 25.80 5 1 0 354.26 17.20 5 1 0 354.66 17.50 5 1 0 348.57 17.60 5 1 0 347.77 17.50 -6 -1 0 101.69 15.70 -6 -1 0 95.79 5.70 -6 -1 0 95.29 6.30 6 1 0 89.39 4.90 6 1 0 89.49 5.50 6 1 0 95.79 6.10 6 1 0 91.39 5.40 -7 -1 0 97.69 17.80 -7 -1 0 78.49 6.00 -7 -1 0 75.09 4.40 7 1 0 79.99 5.10 7 1 0 82.39 17.70 7 1 0 84.49 5.50 7 1 0 89.09 5.50 -8 -1 0 75.39 6.30 8 1 0 74.39 5.80 8 1 0 58.99 5.00 -9 -1 0 61.49 6.10 9 1 0 52.89 4.70 9 1 0 51.29 4.70 -10 -1 0 64.99 7.10 10 1 0 52.59 5.00 10 1 0 49.90 4.90 9 -2 0 26.90 3.60 9 -2 0 27.50 3.30 -9 2 0 29.40 4.90 8 -2 0 220.98 13.20 8 -2 0 217.58 12.60 8 -2 0 210.38 12.40 -8 2 0 234.38 13.90 7 -2 0 32.60 4.10 7 -2 0 27.60 5.00 7 -2 0 27.40 2.90 -7 2 0 22.80 4.20 6 -2 0 -1.10 1.30 6 -2 0 4.70 13.30 6 -2 0 -4.80 1.70 6 -2 0 0.00 1.30 -6 2 0 -1.00 0.80 -6 2 0 -4.70 13.50 -6 2 0 -3.70 1.90 5 -2 0 6.70 1.00 5 -2 0 10.40 1.60 5 -2 0 10.40 2.80 5 -2 0 6.80 1.60 -5 2 0 9.60 1.10 -5 2 0 13.70 11.10 -5 2 0 5.50 2.00 -5 2 0 9.80 1.40 4 -2 0 181.38 9.90 4 -2 0 166.18 19.00 4 -2 0 178.88 9.50 4 -2 0 194.18 9.80 4 -2 0 196.08 10.00 -4 2 0 183.68 20.30 -4 2 0 187.38 9.80 -4 2 0 196.88 9.60 -4 2 0 179.98 10.40 3 -2 0 228.78 11.50 3 -2 0 222.08 11.20 3 -2 0 215.28 11.40 3 -2 0 231.48 11.50 3 -2 0 218.38 19.40 -3 2 0 226.68 11.80 -3 2 0 215.88 11.40 -3 2 0 202.28 18.20 -3 2 0 213.98 11.30 -3 2 0 236.68 10.90 -3 2 0 233.88 11.70 2 -2 0 57.99 3.30 2 -2 0 53.19 3.10 2 -2 0 50.69 3.10 2 -2 0 57.29 9.00 2 -2 0 52.39 3.30 2 -2 0 55.99 3.20 -2 2 0 55.89 3.50 -2 2 0 54.49 8.80 -2 2 0 58.09 3.40 -2 2 0 49.99 3.20 -2 2 0 55.29 3.10 -2 2 0 51.89 3.10 1 -2 0 2690.33 133.59 -1 2 0 2344.97 128.69 0 -2 0 3093.99 149.39 0 2 0 2924.01 149.09 -1 -2 0 5658.53 276.37 -2 -2 0 272.37 13.30 -2 -2 0 270.57 13.40 -2 -2 0 261.97 13.30 -2 -2 0 280.47 13.30 -2 -2 0 278.07 13.40 -2 -2 0 273.27 16.50 2 2 0 275.87 13.30 2 2 0 267.27 13.40 2 2 0 283.47 13.60 2 2 0 252.17 13.50 2 2 0 271.87 16.50 2 2 0 275.07 13.40 -3 -2 0 1826.52 92.89 3 2 0 1825.52 92.69 -4 -2 0 427.46 21.10 -4 -2 0 441.66 26.80 -4 -2 0 377.96 21.30 -4 -2 0 433.26 21.00 -4 -2 0 445.66 21.00 4 2 0 411.96 21.30 4 2 0 426.86 21.40 4 2 0 460.25 21.20 4 2 0 436.06 21.00 4 2 0 437.16 26.60 4 2 0 426.36 21.20 4 2 0 430.56 21.10 -5 -2 0 198.58 17.10 -5 -2 0 189.28 10.30 -5 -2 0 188.58 10.70 5 2 0 214.08 10.30 5 2 0 202.78 10.60 5 2 0 206.68 10.40 5 2 0 201.28 10.20 5 2 0 208.28 10.40 5 2 0 183.28 16.80 -6 -2 0 1289.67 66.69 -6 -2 0 1380.16 65.89 -6 -2 0 1456.65 76.09 6 2 0 1372.46 66.29 6 2 0 1370.46 66.59 6 2 0 1307.47 66.29 -7 -2 0 7.20 10.80 -7 -2 0 12.90 2.60 7 2 0 14.50 1.60 7 2 0 13.20 2.20 7 2 0 15.90 2.00 7 2 0 26.70 12.10 7 2 0 16.10 2.10 -8 -2 0 13.00 2.90 8 2 0 16.60 2.40 8 2 0 15.80 1.60 8 2 0 17.40 2.70 -9 -2 0 3.00 2.30 9 2 0 4.50 1.90 9 2 0 0.60 1.80 -10 -2 0 7.30 2.80 10 2 0 8.60 2.50 8 -3 0 4.50 2.20 8 -3 0 -1.40 2.30 8 -3 0 2.40 1.70 -8 3 0 1.10 2.80 7 -3 0 55.99 5.20 7 -3 0 60.59 4.60 7 -3 0 67.79 5.80 -7 3 0 63.09 6.20 6 -3 0 -1.70 1.50 6 -3 0 -4.20 1.70 6 -3 0 0.00 1.30 -6 3 0 -2.00 1.00 5 -3 0 42.40 3.50 5 -3 0 23.60 15.40 5 -3 0 35.50 3.90 5 -3 0 36.30 3.60 -5 3 0 38.50 4.10 -5 3 0 25.00 14.20 -5 3 0 39.20 2.70 -5 3 0 33.50 3.20 4 -3 0 139.29 7.60 4 -3 0 151.58 7.80 4 -3 0 138.99 19.90 4 -3 0 144.19 8.10 4 -3 0 134.99 7.90 4 -3 0 142.59 8.30 -4 3 0 137.39 8.50 -4 3 0 151.78 7.70 -4 3 0 136.99 8.10 -4 3 0 181.88 19.90 3 -3 0 541.65 26.60 3 -3 0 529.85 26.30 3 -3 0 533.55 26.60 3 -3 0 495.25 35.80 3 -3 0 522.15 26.20 3 -3 0 549.95 26.50 -3 3 0 539.85 25.80 -3 3 0 539.85 26.40 -3 3 0 524.65 26.70 -3 3 0 547.25 26.30 -3 3 0 486.05 26.20 -3 3 0 498.75 35.60 -3 3 0 534.15 25.90 -3 3 0 556.94 26.70 2 -3 0 1312.57 73.09 -2 3 0 1340.07 73.19 1 -3 0 1109.69 61.19 -1 3 0 1122.09 61.09 0 -3 0 -0.10 0.60 0 -3 0 0.80 0.60 0 -3 0 -0.70 0.60 0 -3 0 0.30 0.60 0 -3 0 4.40 3.70 0 3 0 0.10 0.60 0 3 0 -0.60 0.70 0 3 0 1.00 0.60 0 3 0 0.70 0.60 0 3 0 -0.60 0.50 0 3 0 -1.70 3.10 0 3 0 2.80 0.80 0 3 0 0.00 0.70 -1 -3 0 1004.20 52.69 1 3 0 964.00 52.39 -2 -3 0 1328.67 69.09 -3 -3 0 -0.40 0.60 -3 -3 0 -1.90 3.00 -3 -3 0 0.30 0.50 -3 -3 0 0.00 0.50 -3 -3 0 0.30 0.40 3 3 0 0.60 0.70 3 3 0 1.10 0.60 3 3 0 1.00 0.50 3 3 0 1.10 0.80 3 3 0 0.20 0.60 3 3 0 -0.10 3.30 3 3 0 0.30 0.70 -4 -3 0 4.30 4.10 -4 -3 0 2.50 0.60 -4 -3 0 0.10 0.90 -4 -3 0 2.90 0.60 4 3 0 2.50 0.80 4 3 0 2.20 0.80 4 3 0 3.10 0.50 4 3 0 5.90 4.80 4 3 0 -1.10 1.10 4 3 0 1.20 0.80 -5 -3 0 0.60 1.00 -5 -3 0 4.10 5.60 5 3 0 2.00 1.40 5 3 0 2.80 0.90 5 3 0 1.40 1.00 5 3 0 1.30 1.00 5 3 0 0.80 5.60 -6 -3 0 51.39 3.00 -6 -3 0 56.59 4.10 -6 -3 0 66.39 12.40 6 3 0 51.89 3.00 6 3 0 57.69 4.20 6 3 0 55.29 3.50 6 3 0 56.09 3.80 6 3 0 49.10 3.60 -7 -3 0 7.20 2.10 7 3 0 10.20 1.70 7 3 0 4.90 1.90 7 3 0 7.20 11.00 7 3 0 5.90 1.40 7 3 0 5.80 1.40 7 3 0 5.60 0.90 -8 -3 0 -2.20 1.70 8 3 0 -0.30 1.60 8 3 0 -0.30 1.50 8 3 0 -1.10 0.90 -9 -3 0 10.10 2.80 9 3 0 8.10 1.30 9 3 0 8.30 2.40 9 3 0 8.90 2.10 -10 -3 0 15.60 3.50 10 3 0 14.50 2.60 10 3 0 17.10 3.10 8 -4 0 51.09 7.50 8 -4 0 37.30 4.40 -8 4 0 31.70 5.10 7 -4 0 74.69 6.40 7 -4 0 67.19 5.00 7 -4 0 61.69 5.70 -7 4 0 70.99 6.90 6 -4 0 74.39 5.20 6 -4 0 79.39 6.30 5 -4 0 283.67 15.20 5 -4 0 299.67 15.70 5 -4 0 306.07 15.90 5 -4 0 254.17 32.50 -5 4 0 301.77 15.00 -5 4 0 284.27 32.50 -5 4 0 292.37 16.20 -5 4 0 277.17 15.20 4 -4 0 27.50 2.60 4 -4 0 29.90 3.20 4 -4 0 30.00 3.10 -4 4 0 26.50 12.00 -4 4 0 29.50 2.70 -4 4 0 28.80 2.90 -4 4 0 24.70 3.10 3 -4 0 74.59 5.10 3 -4 0 77.69 4.60 3 -4 0 81.89 5.10 -3 4 0 78.89 4.00 -3 4 0 73.29 5.30 -3 4 0 70.89 4.80 -3 4 0 74.79 4.70 -3 4 0 47.20 23.10 2 -4 0 197.18 19.70 2 -4 0 201.48 10.40 2 -4 0 189.98 10.40 2 -4 0 201.78 10.30 -2 4 0 194.88 19.10 -2 4 0 203.78 10.50 -2 4 0 186.28 10.20 -2 4 0 196.28 10.10 -2 4 0 197.68 10.60 -2 4 0 191.38 10.30 -2 4 0 194.58 9.80 1 -4 0 196.68 10.30 1 -4 0 188.98 17.60 1 -4 0 197.28 10.40 1 -4 0 195.68 10.30 1 -4 0 200.28 10.30 -1 4 0 212.18 10.40 -1 4 0 196.88 10.30 -1 4 0 198.78 10.30 -1 4 0 196.18 18.20 -1 4 0 211.68 10.50 -1 4 0 197.68 10.40 -1 4 0 182.38 10.00 -1 4 0 205.98 10.20 0 -4 0 -0.30 5.00 0 -4 0 2.90 1.00 0 -4 0 2.30 0.90 0 -4 0 2.50 1.00 0 -4 0 1.20 0.90 0 4 0 0.70 0.90 0 4 0 8.30 4.80 0 4 0 2.40 0.70 0 4 0 2.40 0.80 0 4 0 1.50 0.90 0 4 0 1.60 1.00 0 4 0 2.40 0.90 0 4 0 3.00 0.80 -1 -4 0 533.45 28.60 -1 -4 0 643.34 29.20 -1 -4 0 531.05 34.70 1 4 0 622.34 35.40 1 4 0 604.24 28.90 -2 -4 0 1528.25 83.79 -2 -4 0 1674.63 84.09 -3 -4 0 444.46 22.30 -3 -4 0 456.65 22.20 -3 -4 0 443.56 22.20 -3 -4 0 428.86 28.30 -3 -4 0 424.36 22.10 -3 -4 0 459.65 22.30 3 4 0 457.05 22.50 3 4 0 457.45 22.30 3 4 0 462.85 22.30 3 4 0 457.75 22.10 3 4 0 465.75 22.30 3 4 0 446.76 22.40 -4 -4 0 21.30 6.90 -4 -4 0 16.00 1.40 -4 -4 0 16.40 1.40 4 4 0 18.40 2.00 4 4 0 16.80 1.50 4 4 0 26.60 7.30 4 4 0 16.00 1.50 4 4 0 19.00 1.90 4 4 0 16.00 1.60 -5 -4 0 76.69 4.50 -5 -4 0 85.69 11.90 5 4 0 81.09 4.80 5 4 0 74.09 11.90 5 4 0 77.39 5.00 5 4 0 74.89 4.60 5 4 0 79.79 4.60 -6 -4 0 475.35 33.90 -6 -4 0 543.05 25.80 -6 -4 0 503.95 25.20 6 4 0 491.25 25.60 6 4 0 516.15 25.60 6 4 0 538.05 26.00 6 4 0 515.75 25.70 -7 -4 0 22.10 10.40 -7 -4 0 17.50 2.40 7 4 0 19.50 12.00 7 4 0 23.60 2.40 7 4 0 14.10 2.50 7 4 0 19.60 2.30 -8 -4 0 60.39 4.90 8 4 0 60.79 4.50 8 4 0 57.79 4.10 8 4 0 56.69 5.10 -9 -4 0 147.39 8.80 9 4 0 131.99 8.60 9 4 0 120.19 7.40 9 4 0 143.19 8.30 -10 -4 0 30.70 4.00 10 4 0 36.90 4.30 10 4 0 30.60 3.50 7 -5 0 -2.00 2.10 7 -5 0 -0.80 2.20 -7 5 0 -0.60 2.50 6 -5 0 49.40 4.90 6 -5 0 35.80 4.40 -6 5 0 45.10 5.30 5 -5 0 16.80 2.90 5 -5 0 18.80 3.20 -5 5 0 23.60 2.80 -5 5 0 19.40 3.60 -5 5 0 25.70 2.80 4 -5 0 12.70 2.60 4 -5 0 8.90 2.30 4 -5 0 36.20 16.80 -4 5 0 10.00 2.00 -4 5 0 37.70 16.60 -4 5 0 10.50 2.40 -4 5 0 10.70 2.10 3 -5 0 -1.00 1.50 3 -5 0 -9.10 10.90 3 -5 0 -4.30 1.30 -3 5 0 -4.10 1.30 -3 5 0 -3.90 1.40 -3 5 0 2.40 12.80 -3 5 0 -0.40 0.60 2 -5 0 436.76 34.90 2 -5 0 443.56 23.10 2 -5 0 447.96 23.10 -2 5 0 464.45 22.60 -2 5 0 480.45 23.10 -2 5 0 440.86 23.00 -2 5 0 497.75 35.50 -2 5 0 465.55 25.10 -2 5 0 455.65 23.30 1 -5 0 909.01 56.69 1 -5 0 925.11 46.00 1 -5 0 887.71 45.90 -1 5 0 1036.20 57.59 -1 5 0 908.51 45.90 -1 5 0 1034.70 46.00 -1 5 0 848.42 45.60 -1 5 0 965.00 46.10 0 -5 0 258.37 14.00 0 -5 0 275.37 14.00 0 -5 0 252.37 22.50 0 5 0 276.37 14.10 0 5 0 285.37 14.10 0 5 0 318.97 23.80 0 5 0 277.67 14.00 0 5 0 264.87 14.10 0 5 0 278.97 14.00 0 5 0 281.77 13.90 0 5 0 263.37 13.80 -1 -5 0 473.65 24.50 -1 -5 0 468.45 32.40 -1 -5 0 467.75 24.50 -1 -5 0 508.75 24.70 1 5 0 501.45 24.40 1 5 0 492.25 24.50 1 5 0 478.45 24.50 1 5 0 510.75 32.70 1 5 0 526.85 24.60 1 5 0 486.45 24.40 1 5 0 503.75 24.10 1 5 0 495.65 24.50 -2 -5 0 75.59 4.80 -2 -5 0 82.09 4.50 -2 -5 0 84.19 4.30 -2 -5 0 61.49 11.10 -2 -5 0 85.59 4.70 -2 -5 0 76.49 11.80 2 5 0 83.29 4.80 2 5 0 90.39 4.80 2 5 0 79.59 4.70 2 5 0 75.29 4.80 2 5 0 79.29 4.60 -3 -5 0 21.50 7.60 -3 -5 0 21.40 2.30 -3 -5 0 17.90 1.80 -3 -5 0 16.20 1.40 -3 -5 0 17.80 1.80 3 5 0 15.80 1.70 3 5 0 15.80 1.60 3 5 0 15.90 1.20 3 5 0 17.00 2.00 3 5 0 17.00 1.80 -4 -5 0 130.19 7.10 -4 -5 0 121.69 14.00 4 5 0 137.99 7.40 4 5 0 134.59 7.20 4 5 0 136.19 7.10 4 5 0 130.99 6.90 -5 -5 0 674.73 32.40 -5 -5 0 629.34 32.50 -5 -5 0 723.93 42.10 5 5 0 636.34 32.50 5 5 0 656.13 32.70 5 5 0 671.83 32.40 5 5 0 701.73 33.20 5 5 0 621.14 32.50 -6 -5 0 4.40 0.80 -6 -5 0 1.10 1.00 -6 -5 0 9.90 8.80 6 5 0 0.70 1.10 6 5 0 4.90 1.90 6 5 0 0.50 1.30 6 5 0 4.70 1.60 -7 -5 0 -17.50 10.90 -7 -5 0 11.60 1.80 7 5 0 10.80 2.00 7 5 0 11.20 1.90 7 5 0 13.00 1.80 7 5 0 -6.30 10.50 7 5 0 6.30 2.20 -8 -5 0 9.10 2.00 8 5 0 12.30 2.10 8 5 0 11.50 2.00 8 5 0 9.50 2.70 -9 -5 0 0.70 1.80 9 5 0 2.50 2.30 9 5 0 3.50 1.80 9 5 0 4.40 1.60 10 5 0 1.70 2.20 10 5 0 2.20 1.50 10 5 0 -0.70 1.60 6 -6 0 55.39 5.70 6 -6 0 53.19 5.50 -6 6 0 46.40 5.60 5 -6 0 143.39 8.70 5 -6 0 112.19 8.60 -5 6 0 130.39 9.10 -5 6 0 121.89 7.90 -5 6 0 131.79 7.70 4 -6 0 10.50 2.50 4 -6 0 18.00 22.20 4 -6 0 9.50 2.40 -4 6 0 15.00 2.50 -4 6 0 12.10 2.10 -4 6 0 19.10 20.70 -4 6 0 9.60 2.80 3 -6 0 15.20 2.70 3 -6 0 17.40 2.80 -3 6 0 16.30 1.50 -3 6 0 12.70 2.30 -3 6 0 12.10 2.40 -3 6 0 11.80 2.20 -3 6 0 23.70 17.80 2 -6 0 188.98 27.50 2 -6 0 184.18 10.80 -2 6 0 218.28 11.00 -2 6 0 200.08 26.90 -2 6 0 192.88 10.70 -2 6 0 190.38 11.60 -2 6 0 196.18 10.10 1 -6 0 72.69 4.90 1 -6 0 70.59 4.80 1 -6 0 54.79 15.00 -1 6 0 64.89 4.60 -1 6 0 68.29 4.20 -1 6 0 71.89 5.20 -1 6 0 89.49 16.40 -1 6 0 70.19 4.70 0 -6 0 7.80 8.50 0 -6 0 1.10 1.30 0 -6 0 -1.30 1.30 0 6 0 0.40 1.50 0 6 0 -0.50 1.10 0 6 0 2.00 1.00 0 6 0 -5.50 8.00 0 6 0 -0.80 1.30 -1 -6 0 301.17 15.20 -1 -6 0 274.47 15.10 -1 -6 0 303.97 14.70 -1 -6 0 324.37 26.10 1 6 0 272.17 15.00 1 6 0 301.17 15.20 1 6 0 330.97 25.50 1 6 0 292.57 15.00 1 6 0 299.77 15.20 -2 -6 0 141.49 7.60 -2 -6 0 131.19 7.80 -2 -6 0 140.49 7.10 -2 -6 0 136.39 7.40 -2 -6 0 167.68 17.50 -2 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1.80 -6 7 0 0.00 2.80 5 -7 0 1.10 2.30 5 -7 0 3.90 2.60 -5 7 0 2.80 2.30 -5 7 0 2.50 1.80 4 -7 0 2.80 2.60 -4 7 0 -2.30 2.90 -4 7 0 -1.40 1.70 3 -7 0 51.49 4.90 3 -7 0 66.49 5.30 -3 7 0 51.79 5.60 -3 7 0 52.39 3.30 -3 7 0 50.69 5.00 -3 7 0 59.99 4.90 2 -7 0 81.59 5.80 2 -7 0 74.09 5.50 2 -7 0 44.00 19.60 -2 7 0 75.69 5.60 -2 7 0 73.49 5.80 -2 7 0 67.99 4.40 -2 7 0 78.19 5.50 -2 7 0 87.29 22.00 1 -7 0 233.88 13.70 1 -7 0 247.38 13.60 1 -7 0 235.88 31.50 -1 7 0 271.87 13.80 -1 7 0 251.77 13.50 -1 7 0 261.37 13.10 -1 7 0 219.78 28.30 -1 7 0 261.87 13.70 0 -7 0 -0.10 1.70 0 -7 0 -7.40 11.40 0 -7 0 0.20 1.60 0 7 0 -1.40 1.20 0 7 0 -0.80 1.50 0 7 0 5.70 11.30 0 7 0 -0.20 1.00 0 7 0 -0.40 1.50 -1 -7 0 37.60 3.50 -1 -7 0 36.40 2.60 -1 -7 0 53.29 14.40 -1 -7 0 41.30 3.60 1 7 0 36.70 2.60 1 7 0 35.60 3.20 1 7 0 40.50 3.80 1 7 0 38.70 3.60 -2 -7 0 1.80 9.30 -2 -7 0 11.10 2.00 -2 -7 0 9.20 1.80 -2 -7 0 15.30 9.30 2 7 0 7.90 2.00 2 7 0 13.70 2.30 2 7 0 11.20 2.20 -3 -7 0 34.50 3.50 -3 -7 0 39.00 3.10 -3 -7 0 32.30 2.60 -3 -7 0 37.60 2.10 -3 -7 0 47.70 12.80 -3 -7 0 50.59 12.20 3 7 0 33.00 3.10 3 7 0 31.40 2.90 3 7 0 33.10 3.20 -4 -7 0 324.97 28.30 -4 -7 0 306.07 15.80 -4 -7 0 327.27 16.40 4 7 0 333.67 16.60 4 7 0 322.77 16.60 4 7 0 323.17 16.70 -5 -7 0 176.58 22.20 -5 -7 0 201.58 22.90 5 7 0 193.18 11.00 5 7 0 230.38 11.50 5 7 0 223.88 11.50 5 7 0 189.48 10.40 5 7 0 220.88 11.10 -6 -7 0 -14.90 11.50 -6 -7 0 0.20 0.90 -6 -7 0 -2.10 12.60 6 7 0 0.50 1.20 6 7 0 2.80 1.80 6 7 0 -0.80 1.10 6 7 0 0.20 1.40 6 7 0 0.60 0.80 6 7 0 2.30 2.00 -7 -7 0 35.20 18.20 7 7 0 32.60 3.90 7 7 0 33.90 2.70 7 7 0 49.10 4.00 7 7 0 40.90 4.00 -8 -7 0 20.00 25.70 8 7 0 2.80 1.80 8 7 0 -0.10 2.30 8 7 0 4.70 1.90 9 7 0 -1.40 1.60 9 7 0 -1.60 2.40 9 7 0 -1.70 1.60 10 7 0 -0.80 3.20 10 7 0 2.30 1.80 5 -8 0 36.10 4.80 5 -8 0 49.20 5.30 -5 8 0 28.20 4.30 -5 8 0 41.70 4.30 4 -8 0 5.20 2.70 4 -8 0 4.80 2.60 -4 8 0 1.60 2.00 -4 8 0 -0.10 1.90 -4 8 0 0.30 2.10 3 -8 0 24.90 3.80 3 -8 0 24.60 3.60 -3 8 0 24.30 3.40 -3 8 0 20.70 3.00 -3 8 0 25.60 3.50 -3 8 0 18.50 1.90 2 -8 0 -7.80 23.10 2 -8 0 1.70 2.20 2 -8 0 -0.90 1.90 -2 8 0 1.70 1.10 -2 8 0 -0.30 1.50 -2 8 0 -3.80 1.80 -2 8 0 -6.40 26.00 -2 8 0 -4.90 1.80 1 -8 0 317.87 16.10 1 -8 0 282.97 15.80 1 -8 0 270.37 37.20 -1 8 0 306.07 16.00 -1 8 0 257.87 37.20 -1 8 0 279.97 15.50 -1 8 0 305.57 16.00 -1 8 0 283.37 15.10 0 -8 0 183.18 9.90 0 -8 0 189.58 28.30 0 -8 0 182.98 10.50 0 8 0 186.68 10.00 0 8 0 184.08 10.50 0 8 0 183.78 10.60 0 8 0 182.18 27.10 0 8 0 185.68 10.00 -1 -8 0 93.79 6.10 -1 -8 0 90.89 6.10 -1 -8 0 111.59 20.70 -1 -8 0 89.99 5.10 -1 -8 0 76.09 19.40 1 8 0 92.49 6.20 1 8 0 87.39 5.00 1 8 0 91.39 6.20 1 8 0 83.99 5.70 -2 -8 0 15.10 13.20 -2 -8 0 7.80 1.10 -2 -8 0 4.00 12.40 -2 -8 0 5.40 1.80 -2 -8 0 10.60 2.30 2 8 0 12.10 2.30 2 8 0 8.80 2.10 2 8 0 6.90 2.10 -3 -8 0 10.10 1.90 -3 -8 0 6.20 2.10 -3 -8 0 9.80 11.80 -3 -8 0 5.20 11.70 3 8 0 8.20 2.00 3 8 0 4.40 1.90 3 8 0 9.10 2.00 -4 -8 0 102.79 5.90 -4 -8 0 106.59 21.30 -4 -8 0 128.19 7.60 -4 -8 0 105.49 19.20 -4 -8 0 124.19 6.80 4 8 0 112.69 7.00 4 8 0 115.99 7.20 4 8 0 117.69 7.10 -5 -8 0 -20.30 14.10 -5 -8 0 -7.30 13.70 -5 -8 0 0.00 0.60 5 8 0 0.10 1.40 5 8 0 0.20 1.20 5 8 0 -3.60 1.80 5 8 0 -1.30 1.60 -6 -8 0 -14.80 18.60 -6 -8 0 1.70 1.10 6 8 0 -3.80 1.90 6 8 0 -1.30 1.60 6 8 0 -0.80 2.00 6 8 0 -0.80 1.30 -7 -8 0 22.90 21.00 7 8 0 2.80 2.00 7 8 0 4.00 2.00 7 8 0 3.30 2.20 8 8 0 5.00 2.40 8 8 0 10.70 2.30 8 8 0 8.60 2.50 9 8 0 40.80 4.70 9 8 0 34.50 4.00 9 8 0 49.60 4.50 4 -9 0 4.70 2.70 4 -9 0 8.60 3.20 -4 9 0 4.30 2.70 -4 9 0 3.40 2.20 3 -9 0 91.99 7.30 3 -9 0 95.89 7.30 -3 9 0 86.99 6.80 -3 9 0 78.29 6.70 -3 9 0 81.49 6.70 2 -9 0 0.20 2.70 2 -9 0 -34.20 42.90 2 -9 0 -2.80 2.40 -2 9 0 0.10 2.20 -2 9 0 -0.50 1.60 -2 9 0 -1.00 1.10 -2 9 0 -1.40 2.10 1 -9 0 3.30 1.60 1 -9 0 3.70 2.60 1 -9 0 -6.10 29.10 1 -9 0 3.90 2.60 -1 9 0 2.60 2.30 -1 9 0 2.40 1.50 -1 9 0 5.80 2.90 -1 9 0 1.20 1.70 -1 9 0 -27.50 26.30 0 -9 0 3.80 2.20 0 -9 0 1.20 1.20 0 -9 0 -8.20 23.70 0 -9 0 -1.80 2.20 0 9 0 0.80 1.30 0 9 0 -2.80 1.50 0 9 0 1.10 2.10 0 9 0 -1.00 2.00 -1 -9 0 0.70 2.00 -1 -9 0 -4.20 1.70 -1 -9 0 0.50 1.00 -1 -9 0 -28.90 19.50 -1 -9 0 16.50 19.50 1 9 0 -2.40 1.60 1 9 0 -2.50 1.80 1 9 0 -2.20 1.80 1 9 0 -0.20 0.80 -2 -9 0 16.60 2.90 -2 -9 0 16.20 1.60 -2 -9 0 -3.30 18.30 -2 -9 0 18.20 2.70 -2 -9 0 21.30 16.80 2 9 0 10.90 2.50 2 9 0 16.70 2.90 2 9 0 14.30 2.50 -3 -9 0 4.50 2.20 -3 -9 0 3.00 1.80 -3 -9 0 -5.10 30.30 3 9 0 1.80 2.10 3 9 0 3.90 2.00 3 9 0 3.50 2.10 -4 -9 0 19.20 16.50 -4 -9 0 3.50 2.10 -4 -9 0 26.70 18.20 -4 -9 0 0.70 1.50 4 9 0 -0.70 1.70 4 9 0 -0.60 1.90 4 9 0 -2.50 1.80 -5 -9 0 26.80 21.20 -5 -9 0 29.30 3.00 5 9 0 30.80 3.40 5 9 0 30.00 3.70 6 9 0 0.70 2.20 6 9 0 1.20 2.30 6 9 0 2.80 1.80 6 9 0 0.80 1.80 7 9 0 37.00 3.50 7 9 0 39.50 4.40 7 9 0 41.20 4.40 7 9 0 46.00 4.20 8 9 0 0.90 2.30 8 9 0 1.00 2.20 8 9 0 -0.20 1.10 8 9 0 1.10 1.90 9 9 0 -0.60 2.50 9 9 0 4.30 2.00 9 9 0 4.70 2.40 2 -10 0 -2.80 2.50 2 -10 0 -2.70 2.80 2 -10 0 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8 -8 20.90 2.60 0 8 -8 28.70 4.10 0 8 -8 23.50 3.40 0 -8 8 27.90 2.30 0 -8 8 21.70 3.00 0 -8 8 2.00 34.90 -1 8 -8 11.10 2.70 -1 8 -8 10.00 2.90 -1 8 -8 6.70 2.30 -1 8 -8 12.60 2.90 -1 8 -8 9.30 2.30 1 -8 8 9.70 1.60 1 -8 8 8.60 4.00 -2 8 -8 55.09 5.20 -2 8 -8 62.19 5.90 -2 8 -8 58.79 5.90 -2 8 -8 58.59 5.50 2 -8 8 46.10 4.30 2 -8 8 55.89 5.60 -3 8 -8 3.60 2.60 -3 8 -8 0.10 2.40 -3 8 -8 2.80 1.80 -3 8 -8 0.60 2.50 -3 8 -8 0.80 2.00 3 -8 8 2.70 3.10 8 7 -8 9.60 2.70 8 7 -8 12.30 1.70 8 7 -8 13.50 2.60 7 7 -8 2.60 1.20 7 7 -8 0.80 2.00 7 7 -8 1.20 2.20 7 7 -8 1.50 1.60 6 7 -8 1.30 1.60 5 7 -8 -0.40 1.60 5 7 -8 0.80 0.70 5 7 -8 -0.20 1.30 5 7 -8 1.20 2.10 -5 -7 8 -6.30 13.60 4 7 -8 13.70 2.50 4 7 -8 17.60 2.30 4 7 -8 19.30 3.10 4 7 -8 10.80 1.70 4 7 -8 16.30 2.00 -4 -7 8 14.20 15.30 3 7 -8 -3.70 1.90 3 7 -8 0.50 1.60 3 7 -8 0.70 0.90 3 7 -8 1.40 1.30 3 7 -8 0.60 0.50 3 7 -8 -3.50 1.70 3 7 -8 -0.60 1.20 -3 -7 8 -6.70 14.70 2 7 -8 34.30 3.50 2 7 -8 36.50 2.90 2 7 -8 40.40 3.70 2 7 -8 41.40 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16.90 1.50 -1 6 -8 11.70 17.00 -1 6 -8 1.60 2.00 -1 6 -8 0.90 2.00 -1 6 -8 0.80 1.50 -1 6 -8 -1.00 1.90 1 -6 8 1.40 1.60 1 -6 8 1.90 1.00 1 -6 8 4.10 18.10 -2 6 -8 202.38 11.30 -2 6 -8 180.58 11.10 -2 6 -8 204.28 30.80 -2 6 -8 191.28 11.60 2 -6 8 187.58 10.20 2 -6 8 192.48 34.20 2 -6 8 211.68 11.30 -3 6 -8 74.09 5.70 -3 6 -8 75.39 28.40 -3 6 -8 63.19 5.70 -3 6 -8 63.99 8.20 -3 6 -8 76.19 6.10 3 -6 8 92.49 32.50 3 -6 8 65.09 5.50 3 -6 8 78.29 6.10 -4 6 -8 97.59 7.30 -4 6 -8 97.59 7.70 -4 6 -8 -6.50 40.20 -4 6 -8 89.29 7.40 -4 6 -8 96.59 7.80 -4 6 -8 90.19 5.90 4 -6 8 90.49 6.10 4 -6 8 112.39 7.60 -5 6 -8 15.00 2.70 -5 6 -8 13.90 3.10 -5 6 -8 17.10 3.80 -5 6 -8 13.10 3.30 -5 6 -8 11.00 3.30 5 -6 8 18.90 3.60 5 -6 8 15.20 2.70 9 5 -8 5.60 1.10 9 5 -8 4.50 2.10 8 5 -8 9.00 2.10 8 5 -8 9.30 2.40 8 5 -8 8.90 1.90 7 5 -8 10.80 1.60 7 5 -8 14.80 2.40 7 5 -8 11.20 1.40 7 5 -8 10.40 1.60 7 5 -8 10.30 1.30 7 5 -8 10.60 2.40 6 5 -8 3.80 1.50 6 5 -8 3.60 2.00 6 5 -8 3.60 1.00 6 5 -8 3.70 1.00 6 5 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4.40 1 -5 8 49.40 19.90 1 -5 8 63.99 4.60 1 -5 8 66.09 3.60 -2 5 -8 -1.40 1.50 -2 5 -8 -1.70 1.70 -2 5 -8 3.70 14.70 -2 5 -8 -1.60 1.70 -2 5 -8 -4.00 1.60 2 -5 8 -0.60 0.90 2 -5 8 -2.40 1.50 2 -5 8 -1.40 14.60 -3 5 -8 -17.20 19.00 -3 5 -8 -0.30 1.80 -3 5 -8 -1.20 2.00 -3 5 -8 -3.50 1.80 -3 5 -8 1.70 1.90 3 -5 8 -2.30 1.80 3 -5 8 -2.60 1.10 3 -5 8 33.40 22.30 -4 5 -8 81.99 6.10 -4 5 -8 98.09 31.60 -4 5 -8 84.29 6.50 -4 5 -8 84.69 6.80 4 -5 8 93.39 6.80 4 -5 8 90.99 5.70 -5 5 -8 53.19 4.50 -5 5 -8 39.00 5.00 -5 5 -8 50.39 5.30 -5 5 -8 51.39 5.60 5 -5 8 37.60 4.70 5 -5 8 45.40 4.30 -6 5 -8 23.30 4.00 -6 5 -8 18.50 2.80 -6 5 -8 12.90 3.20 -6 5 -8 11.50 3.00 6 -5 8 15.00 3.30 6 -5 8 15.30 2.70 9 4 -8 11.60 1.30 9 4 -8 9.90 2.30 8 4 -8 0.60 0.80 8 4 -8 1.90 1.40 8 4 -8 3.60 2.90 7 4 -8 18.70 1.90 7 4 -8 15.00 2.10 7 4 -8 19.70 2.80 7 4 -8 17.10 1.60 7 4 -8 15.20 1.50 7 4 -8 16.30 1.60 6 4 -8 156.18 8.70 6 4 -8 159.78 7.80 6 4 -8 159.38 8.40 6 4 -8 141.29 7.80 6 4 -8 171.58 9.00 6 4 -8 148.99 8.60 6 4 -8 142.39 8.00 5 4 -8 79.59 4.70 5 4 -8 76.19 4.70 5 4 -8 88.79 5.40 5 4 -8 85.29 5.20 5 4 -8 77.79 4.40 5 4 -8 94.99 5.50 4 4 -8 5.10 1.50 4 4 -8 7.00 1.30 4 4 -8 8.10 0.90 4 4 -8 13.70 2.10 4 4 -8 7.50 1.00 4 4 -8 8.20 1.30 3 4 -8 132.59 7.10 3 4 -8 133.09 7.40 3 4 -8 136.99 7.50 3 4 -8 150.68 7.90 3 4 -8 127.09 7.10 3 4 -8 136.19 7.20 -3 -4 8 159.58 13.40 -3 -4 8 135.09 12.50 2 4 -8 8.00 1.30 2 4 -8 11.50 1.50 2 4 -8 12.00 1.90 2 4 -8 12.50 1.80 2 4 -8 10.20 1.50 2 4 -8 9.80 6.80 -2 -4 8 13.90 7.20 -2 -4 8 8.50 0.90 1 4 -8 -1.00 6.40 1 4 -8 0.60 0.90 1 4 -8 2.50 1.30 1 4 -8 1.50 1.30 1 4 -8 0.20 1.60 -1 -4 8 1.00 7.10 0 4 -8 161.78 8.80 0 4 -8 169.78 10.30 0 4 -8 167.68 9.30 0 4 -8 157.78 19.50 0 4 -8 160.08 9.90 0 -4 8 158.18 8.40 0 -4 8 166.98 8.70 -1 4 -8 205.98 23.10 -1 4 -8 161.88 8.90 -1 4 -8 145.19 9.00 -1 4 -8 155.58 8.80 1 -4 8 159.48 7.90 1 -4 8 166.38 21.10 1 -4 8 157.08 8.60 1 -4 8 152.28 8.40 -2 4 -8 59.09 4.80 -2 4 -8 69.29 5.00 -2 4 -8 66.79 5.20 -2 4 -8 56.79 16.20 2 -4 8 85.19 18.10 2 -4 8 66.29 3.90 2 -4 8 65.09 4.80 -3 4 -8 207.48 11.40 -3 4 -8 185.18 10.70 -3 4 -8 182.98 26.40 -3 4 -8 195.38 11.10 3 -4 8 186.18 28.60 3 -4 8 191.78 10.90 3 -4 8 199.78 10.30 -4 4 -8 193.78 31.00 -4 4 -8 187.88 10.70 -4 4 -8 172.68 10.90 -4 4 -8 188.08 11.10 -4 4 -8 178.58 10.20 4 -4 8 175.58 10.30 4 -4 8 187.58 10.60 4 -4 8 147.99 29.30 -5 4 -8 139.59 10.40 -5 4 -8 130.69 8.00 -5 4 -8 137.49 8.80 5 -4 8 128.69 8.10 5 -4 8 146.09 8.90 5 -4 8 149.99 42.40 -6 4 -8 0.60 2.40 -6 4 -8 -1.40 2.30 -6 4 -8 -2.40 2.10 -6 4 -8 1.00 1.40 6 -4 8 -0.70 2.20 6 -4 8 -3.00 1.60 -7 4 -8 -0.30 3.40 -7 4 -8 -3.80 2.50 7 -4 8 -0.10 2.00 7 -4 8 1.00 2.40 9 3 -8 7.40 1.20 9 3 -8 9.40 2.20 -9 -3 8 7.30 2.60 8 3 -8 2.30 1.10 8 3 -8 1.80 0.80 8 3 -8 1.40 1.60 8 3 -8 0.10 0.90 -8 -3 8 -2.70 1.90 7 3 -8 17.40 1.50 7 3 -8 15.60 1.80 7 3 -8 16.30 1.60 7 3 -8 19.30 2.20 7 3 -8 19.60 1.60 7 3 -8 17.20 2.40 -7 -3 8 24.00 3.10 6 3 -8 96.89 5.70 6 3 -8 96.99 5.20 6 3 -8 110.59 6.10 6 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6 -9 14.30 1.70 5 6 -9 16.50 1.90 5 6 -9 18.10 2.70 5 6 -9 19.10 1.90 -5 -6 9 15.60 5.60 4 6 -9 59.09 4.00 4 6 -9 58.29 4.10 4 6 -9 66.49 4.20 4 6 -9 72.09 4.40 4 6 -9 59.79 4.90 -4 -6 9 71.49 13.90 -4 -6 9 68.19 12.80 3 6 -9 2.80 1.00 3 6 -9 2.00 0.60 3 6 -9 0.60 1.90 3 6 -9 0.10 2.00 3 6 -9 1.20 1.50 3 6 -9 2.20 1.30 3 6 -9 2.40 1.20 -3 -6 9 -9.60 11.70 -3 -6 9 20.30 11.20 2 6 -9 4.90 1.60 2 6 -9 15.60 13.00 2 6 -9 1.20 1.20 2 6 -9 0.20 1.50 2 6 -9 4.80 2.10 -2 -6 9 -10.60 12.10 -2 -6 9 2.70 1.00 1 6 -9 4.20 2.20 1 6 -9 3.50 1.80 1 6 -9 12.30 14.10 1 6 -9 2.40 1.70 1 6 -9 2.60 1.30 -1 -6 9 7.00 12.70 0 6 -9 6.30 2.20 0 6 -9 3.50 2.10 0 6 -9 3.10 1.90 0 6 -9 6.50 14.90 0 -6 9 5.10 0.90 0 -6 9 3.20 1.50 0 -6 9 4.90 15.40 -1 6 -9 6.40 2.40 -1 6 -9 11.10 2.60 -1 6 -9 7.90 2.10 -1 6 -9 11.20 2.80 -1 6 -9 23.30 19.70 1 -6 9 11.00 2.20 1 -6 9 13.90 18.50 -2 6 -9 0.40 2.10 -2 6 -9 14.10 24.60 -2 6 -9 1.40 2.20 -2 6 -9 -0.10 1.70 -2 6 -9 3.70 2.20 2 -6 9 33.10 24.50 2 -6 9 2.80 1.10 2 -6 9 3.00 2.00 -3 6 -9 133.19 8.20 -3 6 -9 128.89 8.80 -3 6 -9 187.88 36.60 -3 6 -9 112.49 8.20 -3 6 -9 136.39 8.60 3 -6 9 156.88 39.00 3 -6 9 132.49 8.40 3 -6 9 107.09 6.90 -4 6 -9 35.40 4.50 -4 6 -9 34.00 4.50 -4 6 -9 45.10 4.60 4 -6 9 41.00 4.70 4 -6 9 37.00 3.50 -5 6 -9 7.30 2.40 -5 6 -9 2.60 2.60 -5 6 -9 1.20 1.90 -5 6 -9 0.30 2.30 -5 6 -9 4.60 3.10 5 -6 9 2.80 1.70 5 -6 9 4.80 2.70 9 5 -9 3.40 2.00 8 5 -9 1.90 1.60 8 5 -9 1.00 0.60 8 5 -9 0.10 1.70 7 5 -9 44.10 3.80 7 5 -9 37.00 4.20 7 5 -9 37.70 3.20 7 5 -9 38.70 2.50 7 5 -9 33.00 2.80 7 5 -9 38.40 2.50 6 5 -9 59.89 3.50 6 5 -9 64.39 4.90 6 5 -9 65.59 4.30 6 5 -9 65.19 4.80 6 5 -9 56.39 3.40 6 5 -9 54.99 3.40 6 5 -9 48.60 3.40 5 5 -9 1.70 0.80 5 5 -9 2.20 0.90 5 5 -9 0.90 1.70 5 5 -9 -1.20 1.30 4 5 -9 5.30 2.10 4 5 -9 7.10 1.20 4 5 -9 6.60 1.30 4 5 -9 3.60 1.70 4 5 -9 3.60 1.40 4 5 -9 5.20 1.10 -4 -5 9 2.70 6.60 -4 -5 9 1.30 6.80 3 5 -9 55.89 3.60 3 5 -9 43.50 2.80 3 5 -9 47.70 3.70 3 5 -9 54.69 4.30 3 5 -9 49.40 3.50 3 5 -9 52.89 3.40 -3 -5 9 60.59 11.60 -3 -5 9 58.49 12.40 2 5 -9 3.70 9.10 2 5 -9 1.80 1.30 2 5 -9 0.80 1.70 2 5 -9 -0.50 1.00 2 5 -9 1.00 1.30 -2 -5 9 0.30 10.10 -2 -5 9 0.90 0.60 1 5 -9 43.40 3.70 1 5 -9 42.90 3.80 1 5 -9 39.70 3.30 1 5 -9 45.90 4.00 1 5 -9 33.50 12.50 -1 -5 9 37.40 13.50 0 5 -9 278.17 13.60 0 5 -9 264.27 26.60 0 5 -9 247.08 13.40 0 5 -9 250.27 13.20 0 -5 9 249.97 12.90 0 -5 9 224.88 12.40 0 -5 9 197.78 25.40 -1 5 -9 192.38 11.50 -1 5 -9 208.48 11.40 -1 5 -9 200.28 11.20 -1 5 -9 195.48 31.60 1 -5 9 194.98 10.00 1 -5 9 240.38 27.30 1 -5 9 206.38 11.00 -2 5 -9 -14.40 17.30 -2 5 -9 9.50 2.30 -2 5 -9 14.50 2.60 -2 5 -9 16.10 3.00 2 -5 9 -1.20 17.40 -3 5 -9 2.50 2.30 -3 5 -9 2.90 2.10 -3 5 -9 5.80 2.40 -3 5 -9 4.80 2.00 -3 5 -9 -19.00 19.80 3 -5 9 5.00 2.20 3 -5 9 3.60 1.30 3 -5 9 -5.30 21.60 -4 5 -9 -22.00 29.40 -4 5 -9 6.20 3.60 -4 5 -9 13.20 3.20 -4 5 -9 8.90 2.60 -4 5 -9 8.90 2.50 4 -5 9 10.60 2.90 4 -5 9 10.30 1.90 -5 5 -9 33.70 3.70 -5 5 -9 31.40 4.60 -5 5 -9 26.10 3.80 5 -5 9 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-5 -22 -6.40 3.70 0 -6 -22 3.10 3.00 0 -6 -22 6.40 2.30 0 -6 -22 4.20 3.00 0 -6 -22 3.30 1.90 -1 -6 -22 43.40 6.60 -1 -6 -22 40.90 4.10 -1 -6 -22 47.10 7.50 -2 -6 -22 4.20 3.00 -2 -6 -22 3.70 1.90 -2 -6 -22 -0.50 2.50 -2 -6 -22 3.10 2.70 -3 -6 -22 45.50 5.40 -3 -6 -22 33.70 5.00 -3 -6 -22 38.10 6.70 -4 -6 -22 3.00 3.00 -4 -6 -22 3.00 3.20 -2 -7 -22 7.50 4.50 -2 -7 -22 3.70 2.10 -2 -7 -22 2.20 2.50 -2 -7 -22 6.80 3.50 -3 -7 -22 -0.90 2.70 -3 -7 -22 -0.30 2.50 0 -1 -23 5.20 2.70 0 -1 -23 2.60 3.80 0 -1 -23 6.30 3.70 -1 -1 -23 15.10 4.70 -1 -1 -23 15.60 4.30 -1 -1 -23 5.30 3.80 -1 -1 -23 5.50 2.40 -2 -1 -23 16.30 3.30 -2 -1 -23 11.60 3.70 -2 -1 -23 13.20 3.10 -2 -1 -23 12.30 3.70 1 -2 -23 8.70 3.20 1 -2 -23 1.00 2.50 0 -2 -23 -2.40 2.30 0 -2 -23 -2.90 3.90 -1 -2 -23 -5.00 1.90 -2 -2 -23 13.30 3.20 -2 -2 -23 15.10 5.30 -2 -2 -23 13.80 5.20 0 -3 -23 16.00 3.60 0 -3 -23 20.80 5.00 -1 -3 -23 -0.70 2.30 -1 -3 -23 -0.40 4.60 -2 -3 -23 -0.10 2.70 -3 -3 -23 0.00 3.10 -3 -3 -23 -2.70 2.30 0 -4 -23 18.80 3.90 0 -4 -23 15.50 2.80 -1 -4 -23 -0.40 2.80 -1 -4 -23 -4.50 3.70 -2 -4 -23 39.70 5.30 -3 -4 -23 0.20 2.50 -3 -4 -23 -1.10 4.00 -3 -4 -23 -1.70 3.20 -1 -5 -23 -2.50 1.90 -1 -5 -23 -2.30 2.70 -1 -5 -23 -0.80 2.90 -2 -5 -23 2.80 2.40 -2 -5 -23 4.60 3.70 -2 -5 -23 -3.10 4.40 -3 -5 -23 1.50 3.00 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 54490 _shelx_res_file ; TITL E-37 in P-1 shelx.res created by SHELXL-2018/3 at 15:58:30 on 12-Jul-2023 CELL 0.71073 6.3279 7.7816 14.1342 77.191 83.660 67.860 ZERR 2.00 0.0004 0.0006 0.0010 0.003 0.003 0.002 LATT 1 SFAC C H CL N O S UNIT 14 28 2 10 2 4 MERG 2 OMIT -2 2 2 OMIT -3 -2 1 OMIT 2 0 7 OMIT -1 1 0 OMIT 7 0 11 OMIT 1 -1 14 OMIT 3 -1 9 OMIT 4 3 0 OMIT -2 2 1 OMIT -2 -3 5 OMIT 2 0 17 FMAP 2 PLAN 5 SIZE 0.030 0.030 0.040 ACTA HTAB 2.00000 BOND $H CONF L.S. 13 WGHT 0.056700 0.099500 FVAR 1.33312 C1 1 1.000524 0.665800 0.371138 11.00000 0.02903 0.03523 = 0.03511 -0.00296 -0.01183 -0.00916 C2 1 1.004248 0.583285 0.223869 11.00000 0.02409 0.03067 = 0.03254 -0.00425 -0.00397 -0.00641 C3 1 0.781197 0.695581 0.230698 11.00000 0.02298 0.03126 = 0.02834 -0.00616 -0.00523 -0.00649 C4 1 1.139127 0.482148 0.145879 11.00000 0.03411 0.04560 = 0.04292 -0.01516 0.00310 -0.00525 AFIX 137 H4A 2 1.053893 0.420248 0.123677 11.00000 -1.50000 H4B 2 1.281001 0.389685 0.171192 11.00000 -1.50000 H4C 2 1.169126 0.571545 0.092670 11.00000 -1.50000 AFIX 0 C5 1 0.595923 0.762475 0.163186 11.00000 0.02399 0.03243 = 0.02963 -0.00572 -0.00653 -0.00807 C6 1 0.643831 0.718899 0.063349 11.00000 0.03412 0.06378 = 0.03899 -0.02308 -0.00823 -0.00278 AFIX 137 H6A 2 0.648883 0.593175 0.065682 11.00000 -1.50000 H6B 2 0.788013 0.727617 0.039126 11.00000 -1.50000 H6C 2 0.525339 0.807944 0.021177 11.00000 -1.50000 AFIX 0 C7 1 0.017322 1.059909 0.171233 11.00000 0.02298 0.03265 = 0.03012 -0.00371 -0.00628 -0.00798 N1 4 1.086676 0.673642 0.450136 11.00000 0.04050 0.05523 = 0.04401 -0.01161 -0.02038 -0.00944 H11 2 1.215482 0.611157 0.460441 11.00000 -1.20000 H12 2 0.992493 0.756047 0.482742 11.00000 -1.20000 N2 4 1.121821 0.568200 0.304493 11.00000 0.02361 0.03612 = 0.03783 -0.00427 -0.00922 -0.00467 H2 2 1.261191 0.495796 0.313578 11.00000 -1.20000 N3 4 0.401590 0.863225 0.197047 11.00000 0.02247 0.03699 = 0.03034 -0.00538 -0.00714 -0.00708 N4 4 0.215755 0.941270 0.137821 11.00000 0.02355 0.04034 = 0.03089 -0.00864 -0.00755 -0.00504 H41 2 0.214329 0.927259 0.073351 11.00000 -1.20000 N5 4 0.012852 1.092588 0.259297 11.00000 0.02904 0.05250 = 0.03163 -0.01205 -0.00529 -0.00547 H51 2 -0.100790 1.159993 0.283552 11.00000 -1.20000 H52 2 0.117094 1.046189 0.295263 11.00000 -1.20000 S1 6 0.719816 0.780195 0.339755 11.00000 0.02593 0.04268 = 0.03359 -0.01324 -0.00727 -0.00389 S2 6 -0.210357 1.162551 0.099185 11.00000 0.02756 0.04546 = 0.03856 -0.00894 -0.01341 -0.00214 CL1 3 0.577474 0.304750 0.399356 11.00000 0.02891 0.04757 = 0.04456 -0.01183 -0.01143 -0.00184 OW1 5 0.235006 0.077713 0.438512 11.00000 0.04256 0.05486 = 0.05420 -0.00596 -0.01692 -0.01213 HW1 2 0.288313 -0.008640 0.480579 11.00000 -1.50000 HW2 2 0.307820 0.130767 0.430231 11.00000 -1.50000 HKLF 4 REM E-37 in P-1 REM wR2 = 0.1146, GooF = S = 1.046, Restrained GooF = 1.046 for all data REM R1 = 0.0357 for 4589 Fo > 4sig(Fo) and 0.0524 for all 6058 data REM 171 parameters refined using 0 restraints END WGHT 0.0567 0.0995 REM Instructions for potential hydrogen bonds EQIV $1 -x, -y+2, -z HTAB C6 S2_$1 EQIV $2 x+1, y, z HTAB N1 Cl1_$2 EQIV $3 -x+2, -y+1, -z+1 HTAB N1 Cl1_$3 EQIV $4 -x+1, -y+1, -z+1 HTAB N1 OW1_$4 HTAB N2 Cl1_$2 HTAB N4 S2_$1 EQIV $5 x-1, y+1, z HTAB N5 Cl1_$5 EQIV $6 x, y+1, z HTAB N5 OW1_$6 EQIV $7 -x+1, -y, -z+1 HTAB OW1 Cl1_$7 HTAB OW1 Cl1 REM Highest difference peak 0.498, deepest hole -0.289, 1-sigma level 0.059 Q1 1 0.6945 0.7246 0.2002 11.00000 0.05 0.50 Q2 1 0.8940 0.6275 0.2238 11.00000 0.05 0.46 Q3 1 0.5484 0.2825 0.3739 11.00000 0.05 0.43 Q4 1 0.5166 0.3327 0.4227 11.00000 0.05 0.36 Q5 1 1.0240 0.5404 0.1289 11.00000 0.05 0.34 ; _shelx_res_checksum 90610 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 C C1 1.00052(18) 0.66580(16) 0.37114(8) 0.0336(2) Uani d 1 . . C C2 1.00425(17) 0.58328(15) 0.22387(8) 0.03023(18) Uani d 1 . . C C3 0.78120(16) 0.69558(14) 0.23070(7) 0.02811(17) Uani d 1 . . C C4 1.1391(2) 0.4821(2) 0.14588(10) 0.0429(3) Uani d 1 . . H H4A 1.053893 0.420248 0.123677 0.064 Uiso calc 1 . . H H4B 1.281001 0.389685 0.171192 0.064 Uiso calc 1 . . H H4C 1.169126 0.571545 0.092670 0.064 Uiso calc 1 . . C C5 0.59592(16) 0.76248(15) 0.16319(7) 0.02893(17) Uani d 1 . . C C6 0.6438(2) 0.7189(2) 0.06335(10) 0.0474(3) Uani d 1 . . H H6A 0.648883 0.593175 0.065682 0.071 Uiso calc 1 . . H H6B 0.788013 0.727617 0.039126 0.071 Uiso calc 1 . . H H6C 0.525339 0.807944 0.021177 0.071 Uiso calc 1 . . C C7 0.01732(16) 1.05991(15) 0.17123(7) 0.02918(17) Uani d 1 . . N N1 1.0867(2) 0.6736(2) 0.45014(10) 0.0471(3) Uani d 1 . . H H11 1.215(4) 0.611(3) 0.4604(14) 0.057 Uiso d 1 . . H H12 0.992(4) 0.756(3) 0.4827(15) 0.057 Uiso d 1 . . N N2 1.12182(15) 0.56820(14) 0.30449(7) 0.03419(18) Uani d 1 . . H H2 1.261(3) 0.496(2) 0.3136(12) 0.041 Uiso d 1 . . N N3 0.40159(14) 0.86322(14) 0.19705(7) 0.03073(16) Uani d 1 . . N N4 0.21575(15) 0.94127(14) 0.13782(7) 0.03273(18) Uani d 1 . . H H41 0.214(3) 0.927(2) 0.0734(12) 0.039 Uiso d 1 . . N N5 0.01285(18) 1.09259(17) 0.25930(8) 0.0395(2) Uani d 1 . . H H51 -0.101(3) 1.160(3) 0.2836(13) 0.047 Uiso d 1 . . H H52 0.117(3) 1.046(3) 0.2953(13) 0.047 Uiso d 1 . . S S1 0.71982(4) 0.78020(4) 0.33975(2) 0.03514(7) Uani d 1 . . S S2 -0.21036(5) 1.16255(5) 0.09918(2) 0.03939(8) Uani d 1 . . Cl Cl1 0.57747(5) 0.30475(5) 0.39936(2) 0.04264(8) Uani d 1 . . O OW1 0.23501(19) 0.07771(18) 0.43851(9) 0.0517(3) Uani d 1 . . H HW1 0.288(4) -0.009(4) 0.4806(19) 0.078 Uiso d 1 . . H HW2 0.308(4) 0.131(4) 0.4302(19) 0.078 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 0.0290(4) 0.0352(5) 0.0351(5) -0.0092(4) -0.0118(4) -0.0030(4) C2 0.0241(4) 0.0307(4) 0.0325(4) -0.0064(3) -0.0040(3) -0.0042(3) C3 0.0230(4) 0.0313(4) 0.0283(4) -0.0065(3) -0.0052(3) -0.0062(3) C4 0.0341(5) 0.0456(6) 0.0429(6) -0.0052(5) 0.0031(4) -0.0152(5) C5 0.0240(4) 0.0324(4) 0.0296(4) -0.0081(3) -0.0065(3) -0.0057(3) C6 0.0341(5) 0.0638(8) 0.0390(6) -0.0028(5) -0.0082(4) -0.0231(6) C7 0.0230(4) 0.0327(4) 0.0301(4) -0.0080(3) -0.0063(3) -0.0037(3) N1 0.0405(5) 0.0552(7) 0.0440(6) -0.0094(5) -0.0204(4) -0.0116(5) N2 0.0236(3) 0.0361(4) 0.0378(4) -0.0047(3) -0.0092(3) -0.0043(3) N3 0.0225(3) 0.0370(4) 0.0303(4) -0.0071(3) -0.0071(3) -0.0054(3) N4 0.0236(3) 0.0403(5) 0.0309(4) -0.0050(3) -0.0076(3) -0.0086(3) N5 0.0290(4) 0.0525(6) 0.0316(4) -0.0055(4) -0.0053(3) -0.0121(4) S1 0.02593(11) 0.04268(15) 0.03359(13) -0.00389(10) -0.00727(9) -0.01324(11) S2 0.02756(12) 0.04546(16) 0.03856(14) -0.00214(10) -0.01341(10) -0.00894(12) Cl1 0.02891(12) 0.04757(16) 0.04456(16) -0.00184(10) -0.01143(10) -0.01183(12) OW1 0.0426(5) 0.0549(6) 0.0542(6) -0.0121(4) -0.0169(4) -0.0060(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' Cl Cl 0.1484 0.1585 '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 N1 C1 N2 . . 124.00(11) ? N1 C1 S1 . . 124.99(10) ? N2 C1 S1 . . 111.01(8) ? C3 C2 N2 . . 111.36(9) ? C3 C2 C4 . . 131.66(10) ? N2 C2 C4 . . 116.95(9) ? C2 C3 C5 . . 131.75(10) ? C2 C3 S1 . . 111.21(8) ? C5 C3 S1 . . 116.95(7) ? C2 C4 H4A . . 109.5 ? C2 C4 H4B . . 109.5 ? H4A C4 H4B . . 109.5 ? C2 C4 H4C . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? N3 C5 C3 . . 113.92(9) ? N3 C5 C6 . . 126.22(10) ? C3 C5 C6 . . 119.81(9) ? C5 C6 H6A . . 109.5 ? C5 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? C5 C6 H6C . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? N5 C7 N4 . . 117.81(9) ? N5 C7 S2 . . 122.67(8) ? N4 C7 S2 . . 119.51(8) ? C1 N1 H11 . . 118.0(15) ? C1 N1 H12 . . 113.9(14) ? H11 N1 H12 . . 127.9(19) ? C1 N2 C2 . . 115.94(9) ? C1 N2 H2 . . 120.9(11) ? C2 N2 H2 . . 123.1(11) ? C5 N3 N4 . . 118.97(9) ? C7 N4 N3 . . 118.45(9) ? C7 N4 H41 . . 115.1(10) ? N3 N4 H41 . . 126.3(10) ? C7 N5 H51 . . 122.4(14) ? C7 N5 H52 . . 125.2(13) ? H51 N5 H52 . . 112.4(18) ? C1 S1 C3 . . 90.43(5) ? HW1 OW1 HW2 . . 106(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 C1 N1 . 1.3181(16) ? C1 N2 . 1.3309(16) ? C1 S1 . 1.7180(11) ? C2 C3 . 1.3575(13) ? C2 N2 . 1.3885(14) ? C2 C4 . 1.4945(16) ? C3 C5 . 1.4570(14) ? C3 S1 . 1.7565(10) ? C4 H4A . 0.9600 ? C4 H4B . 0.9600 ? C4 H4C . 0.9600 ? C5 N3 . 1.2906(13) ? C5 C6 . 1.4961(16) ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? C7 N5 . 1.3198(15) ? C7 N4 . 1.3567(14) ? C7 S2 . 1.6872(10) ? N1 H11 . 0.79(2) ? N1 H12 . 0.87(2) ? N2 H2 . 0.854(18) ? N3 N4 . 1.3806(12) ? N4 H41 . 0.943(17) ? N5 H51 . 0.81(2) ? N5 H52 . 0.80(2) ? OW1 HW1 . 0.78(3) ? OW1 HW2 . 0.71(3) ? 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 OW1 HW1 Cl1 2_656 0.79(3) 2.45(3) 3.2298(13) 171(3) yes N2 H2 Cl1 1_655 0.853(18) 2.277(18) 3.0812(11) 157.2(15) yes OW1 HW2 Cl1 . 0.71(3) 2.50(3) 3.2111(14) 178(3) yes N1 H11 Cl1 2_766 0.78(3) 2.81(2) 3.2398(15) 117.0(18) yes N1 H12 OW1 2_666 0.87(2) 1.97(2) 2.8354(19) 174(2) yes N4 H41 S2 2_575 0.943(16) 2.686(16) 3.6223(11) 172.0(14) yes N5 H51 Cl1 1_465 0.81(2) 2.54(2) 3.3243(13) 164.9(18) yes N5 H52 OW1 1_565 0.80(2) 2.326(19) 2.9899(17) 141.2(19) yes N5 H52 N3 . 0.80(2) 2.36(2) 2.6306(16) 100.6(15) no C6 H6C N4 . 0.96 2.48 2.8433(18) 102.00 no C6 H6C S2 2_575 0.96 2.67 3.4923(15) 143.00 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 N2 C2 C3 C5 . . . . 175.76(11) ? C4 C2 C3 C5 . . . . -2.4(2) ? N2 C2 C3 S1 . . . . -0.57(12) ? C4 C2 C3 S1 . . . . -178.69(11) ? C2 C3 C5 N3 . . . . 177.59(11) ? S1 C3 C5 N3 . . . . -6.25(13) ? C2 C3 C5 C6 . . . . -4.92(19) ? S1 C3 C5 C6 . . . . 171.25(10) ? N1 C1 N2 C2 . . . . -177.21(12) ? S1 C1 N2 C2 . . . . 2.34(13) ? C3 C2 N2 C1 . . . . -1.15(14) ? C4 C2 N2 C1 . . . . 177.27(11) ? C3 C5 N3 N4 . . . . 177.15(9) ? C6 C5 N3 N4 . . . . -0.16(18) ? N5 C7 N4 N3 . . . . -0.63(16) ? S2 C7 N4 N3 . . . . 178.17(8) ? C5 N3 N4 C7 . . . . -174.48(10) ? N1 C1 S1 C3 . . . . 177.38(12) ? N2 C1 S1 C3 . . . . -2.17(9) ? C2 C3 S1 C1 . . . . 1.55(9) ? C5 C3 S1 C1 . . . . -175.38(9) ? _cod_database_fobs_code 2022838