#------------------------------------------------------------------------------ #$Date: 2020-12-22 07:39:46 +0200 (Tue, 22 Dec 2020) $ #$Revision: 260079 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022297.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_2022297 loop_ _publ_author_name 'Shishkina, Svitlana V.' 'Konovalova, Irina S.' 'Kovalenko, Sergiy M.' 'Kravchenko, Dmitriy V.' 'Bunyatyan, Natalya D.' _publ_section_title ; Polymorphism of methyl 4-amino-3-phenylisothiazole-5-carboxylate: an experimental and theoretical study ; _journal_coeditor_code VP3011 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229620016356 _journal_volume 77 _journal_year 2021 _chemical_formula_iupac 'C11 H10 N2 O2 S' _chemical_formula_moiety 'C11 H10 N2 O2 S' _chemical_formula_sum 'C11 H10 N2 O2 S' _chemical_formula_weight 234.27 _chemical_name_systematic ; Methyl 4-amino-3-phenylisothiazole-5-carboxylate ; _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 3.9876(5) _cell_length_b 10.6511(13) _cell_length_c 25.107(2) _cell_measurement_reflns_used 1316 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 21.69 _cell_measurement_theta_min 3.75 _cell_volume 1066.4(2) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2018) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2018) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2018) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; SHELXL2016 (Sheldrick, 2015b) ; _computing_structure_refinement ; SHELXL2016 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 16.1827 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Rigaku Xcalibur Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0694 _diffrn_reflns_av_unetI/netI 0.0558 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 7448 _diffrn_reflns_theta_full 24.998 _diffrn_reflns_theta_max 24.998 _diffrn_reflns_theta_min 3.246 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.288 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.10802 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2018) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.459 _exptl_crystal_description plate _exptl_crystal_F_000 488 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.324 _refine_diff_density_min -0.274 _refine_ls_abs_structure_details ; Flack x determined using 447 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons et al., 2013) ; _refine_ls_abs_structure_Flack -0.05(12) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 154 _refine_ls_number_reflns 1884 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_gt 0.0551 _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^)+(0.0835P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1409 _refine_ls_wR_factor_ref 0.1609 _reflns_number_gt 1448 _reflns_number_total 1884 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vp3011sup1.cif _cod_data_source_block 1a _cod_original_cell_volume 1066.3(2) _cod_database_code 2022297 _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 0.945 _shelx_estimated_absorpt_t_max 0.977 _shelx_hkl_file ; 0 0 -4 324.77 20.02 0 0 -4 396.01 20.80 0 0 -5 0.79 1.17 0 0 -5 -0.47 0.38 0 0 -5 0.29 0.37 0 0 5 2.01 1.21 0 0 5 1.26 0.72 0 0 5 0.08 0.51 0 0 -6 2286.21 116.02 0 0 6 2634.54 117.48 0 0 6 2464.48 114.61 0 0 -7 5.44 2.40 0 0 7 13.34 2.57 0 0 -7 6.94 2.25 0 0 7 12.81 3.40 0 0 8 1550.58 79.25 0 0 -8 1593.48 82.00 0 0 8 1574.20 82.36 0 0 -8 1382.45 81.07 0 0 9 13.82 3.04 0 0 9 22.50 5.00 0 0 10 4580.12 232.54 0 0 10 4703.55 236.30 0 0 11 68.84 7.78 0 0 11 66.48 9.36 0 0 12 1450.04 78.83 0 0 12 1515.71 83.01 0 0 13 29.37 5.27 0 0 13 31.71 6.76 0 0 14 312.19 22.51 0 0 14 353.11 26.50 0 0 15 11.77 4.26 0 0 15 6.72 2.91 0 0 16 270.58 23.19 0 0 16 234.82 18.94 0 0 17 8.45 3.30 0 0 17 13.25 5.18 0 0 18 214.70 18.73 0 0 18 272.03 24.02 0 0 19 16.77 6.24 0 0 19 7.39 3.09 0 0 20 644.50 43.67 0 0 20 800.89 51.35 0 0 21 41.83 9.60 0 0 21 37.88 7.23 0 0 22 26.52 5.75 0 0 22 36.89 8.68 0 0 23 2.95 2.06 0 0 23 0.33 2.31 0 0 24 12.43 3.88 0 0 24 23.11 7.52 0 0 25 -0.32 1.51 0 0 26 5.05 3.75 0 0 27 1.20 0.47 0 0 28 1.29 2.36 0 0 29 2.45 3.48 0 0 30 5.07 4.38 0 0 31 3.17 4.06 0 0 32 0.27 2.72 0 0 33 5.88 4.71 0 0 34 19.87 8.06 0 0 35 6.92 5.34 0 -1 4 118.06 9.69 0 -1 4 128.43 10.07 0 1 -4 114.68 10.06 0 -1 -4 126.64 10.40 0 1 -4 122.37 10.56 0 1 4 118.79 9.99 0 -1 5 2205.11 112.43 0 1 5 2110.39 112.91 0 -1 -5 2178.10 113.79 0 -1 5 2286.66 113.22 0 1 -5 2140.72 113.36 0 -1 -6 351.23 24.05 0 1 6 345.39 22.85 0 -1 6 346.71 22.32 0 -1 6 363.81 23.27 0 1 6 361.21 22.00 0 1 6 373.26 20.78 0 1 -6 329.72 23.18 0 1 7 14.57 2.38 0 1 7 12.65 3.14 0 -1 -7 6.88 2.67 0 -1 7 11.55 2.73 0 1 7 13.37 2.84 0 -1 7 12.30 3.00 0 1 8 396.46 23.78 0 -1 8 358.82 23.71 0 -1 8 343.39 24.56 0 1 8 376.20 21.92 0 -1 -8 349.30 25.86 0 1 8 370.01 25.06 0 1 9 7.50 1.80 0 1 9 4.08 1.82 0 -1 9 5.49 2.23 0 -1 -9 9.57 3.06 0 1 9 4.95 2.13 0 -1 9 7.86 3.16 0 -1 10 697.80 40.83 0 1 -10 695.10 34.67 0 -1 -10 672.42 42.95 0 1 10 722.22 41.60 0 1 10 723.72 38.96 0 1 10 686.43 36.62 0 -1 10 647.70 38.64 0 1 10 559.72 33.35 0 -1 11 43.46 6.61 0 1 11 42.75 6.17 0 1 11 48.80 7.86 0 -1 11 56.11 8.18 0 1 11 42.11 5.28 0 1 12 1212.30 68.06 0 -1 12 1179.26 67.86 0 -1 12 1217.78 70.28 0 1 12 1298.87 71.63 0 -1 13 403.48 26.65 0 1 13 319.08 20.01 0 1 13 417.94 26.51 0 1 13 384.15 23.56 0 -1 13 435.27 29.12 0 1 13 433.40 29.33 0 1 14 84.48 8.30 0 1 14 102.91 12.25 0 1 14 83.48 9.94 0 -1 14 87.25 10.06 0 1 14 62.72 5.40 0 -1 14 90.15 11.46 0 -1 15 28.25 5.80 0 -1 15 42.22 7.78 0 1 15 35.73 7.64 0 1 15 33.57 5.11 0 1 16 623.57 41.37 0 -1 16 556.64 37.27 0 1 16 545.10 34.60 0 -1 16 596.06 40.57 0 1 17 216.21 21.11 0 -1 17 203.51 20.39 0 -1 17 199.95 18.18 0 1 17 197.21 16.15 0 1 18 446.07 31.00 0 -1 18 484.06 34.05 0 -1 18 566.52 38.83 0 1 18 516.57 37.79 0 1 19 14.00 4.54 0 -1 19 22.53 6.87 0 1 19 24.55 7.25 0 -1 19 16.41 5.23 0 1 20 8.59 3.07 0 -1 20 14.68 5.53 0 1 20 8.98 4.57 0 -1 20 9.82 3.75 0 1 21 7.75 2.82 0 -1 21 27.71 7.52 0 1 21 25.91 7.19 0 -1 21 14.08 4.70 0 1 22 334.88 29.44 0 -1 22 328.52 28.96 0 -1 22 253.86 23.39 0 1 22 240.40 20.81 0 -1 23 66.77 10.44 0 1 23 65.13 12.37 0 -1 23 83.10 13.66 0 1 23 49.16 7.88 0 1 24 7.98 4.91 0 -1 24 12.53 5.44 0 -1 24 4.85 2.62 0 1 25 15.13 6.35 0 -1 25 9.76 3.64 0 -1 25 25.48 7.81 0 1 26 35.50 9.63 0 -1 26 45.44 10.73 0 -1 27 0.78 2.38 0 1 27 0.67 3.15 0 1 28 19.88 7.07 0 -1 28 23.13 7.86 0 1 29 9.06 4.46 0 -1 29 3.22 3.92 0 1 30 5.97 4.39 0 -1 30 4.72 4.01 0 -1 31 1.98 3.31 0 1 31 0.90 1.84 0 1 32 -0.24 2.83 0 -1 32 0.49 2.74 0 -1 33 -2.23 4.68 0 1 33 2.06 1.70 0 1 34 3.41 1.85 0 -1 34 2.98 3.54 0 -1 35 3.44 3.74 0 1 35 -5.46 4.27 0 -2 0 3494.80 189.45 0 2 0 4106.99 192.88 0 2 -1 1989.43 97.80 0 -2 1 1752.68 96.31 0 -2 1 1751.42 97.58 0 -2 -1 1778.47 98.25 0 2 -1 2022.20 100.67 0 2 1 2115.65 101.59 0 2 -2 2785.76 142.11 0 -2 2 2579.74 139.78 0 -2 -2 2753.41 140.95 0 -2 2 2641.19 138.76 0 2 -2 2747.84 140.04 0 2 2 3015.67 143.17 0 -2 -3 506.80 33.28 0 2 -3 646.05 34.86 0 -2 3 535.95 32.97 0 -2 3 554.16 32.47 0 -2 -4 434.09 29.55 0 -2 4 533.36 31.98 0 -2 4 457.69 28.73 0 -2 -5 609.45 40.93 0 -2 5 723.24 41.06 0 -2 5 719.86 42.34 0 -2 6 258.80 19.16 0 -2 6 242.25 19.23 0 -2 -6 236.60 19.50 0 -2 7 376.83 26.63 0 -2 -7 364.11 27.71 0 -2 7 411.19 27.03 0 -2 8 20.85 4.62 0 -2 8 21.93 4.62 0 -2 -8 18.38 2.79 0 -2 -8 20.66 5.20 0 -2 9 856.17 50.79 0 2 9 809.26 48.45 0 -2 9 833.52 50.18 0 -2 -9 842.07 44.73 0 -2 -9 871.74 53.86 0 2 10 417.11 29.18 0 2 10 459.23 31.23 0 -2 10 431.16 30.81 0 2 10 440.16 27.28 0 -2 10 445.19 31.37 0 -2 -10 462.80 34.55 0 -2 -10 483.80 25.64 0 -2 -11 530.73 39.55 0 2 11 517.86 31.09 0 -2 11 527.26 35.89 0 2 11 539.68 36.02 0 -2 11 514.35 35.04 0 2 11 551.76 34.35 0 -2 -12 -1.41 1.58 0 -2 12 -0.06 1.70 0 2 12 2.27 0.35 0 2 12 0.63 0.49 0 -2 12 0.67 2.13 0 2 12 1.48 1.09 0 2 13 103.67 11.25 0 -2 13 89.77 11.27 0 -2 -13 115.26 15.82 0 -2 13 86.17 11.47 0 2 -13 92.69 9.46 0 2 13 99.34 9.23 0 2 13 99.78 12.41 0 2 14 0.23 0.15 0 2 14 -1.44 0.86 0 2 14 -0.27 0.77 0 -2 14 0.76 2.00 0 2 14 1.14 0.74 0 -2 -14 -2.91 2.50 0 2 -14 0.74 0.28 0 -2 14 -0.27 1.29 0 2 15 44.93 4.75 0 2 15 70.28 7.51 0 -2 -15 76.87 13.80 0 2 -15 56.46 6.45 0 2 15 65.53 8.90 0 -2 15 60.77 9.30 0 -2 15 66.82 10.09 0 2 15 81.29 11.54 0 2 16 119.55 12.46 0 2 16 74.27 6.10 0 2 16 109.57 13.89 0 2 -16 100.41 8.83 0 -2 16 106.96 12.75 0 -2 16 109.38 13.44 0 2 17 231.86 17.32 0 -2 17 254.51 21.92 0 2 17 271.41 24.11 0 2 -17 198.72 15.44 0 -2 17 254.94 23.08 0 2 17 275.17 21.72 0 2 18 20.27 6.51 0 2 18 10.91 3.25 0 2 18 8.76 3.47 0 -2 18 13.87 5.53 0 -2 18 17.67 5.20 0 2 19 0.74 1.49 0 -2 19 2.96 2.38 0 -2 19 2.90 2.58 0 2 19 0.57 1.14 0 2 19 0.89 0.41 0 -2 20 -0.52 1.56 0 2 20 -0.14 0.34 0 -2 20 1.21 1.58 0 2 20 -1.33 1.71 0 -2 21 2.06 2.02 0 2 21 0.21 1.47 0 -2 21 0.52 1.46 0 2 21 -0.69 1.31 0 -2 22 2.67 2.02 0 -2 22 1.74 1.97 0 2 22 0.57 1.18 0 2 22 -0.19 0.81 0 -2 23 70.15 11.59 0 -2 23 90.10 14.24 0 2 23 67.27 12.73 0 -2 24 104.54 14.84 0 -2 24 143.57 18.82 0 2 24 127.78 18.19 0 -2 25 11.10 4.69 0 2 25 14.57 6.03 0 -2 26 3.26 2.91 0 2 26 2.60 3.25 0 -2 27 2.85 3.34 0 2 27 4.00 2.31 0 -2 28 2.97 1.30 0 2 28 1.77 1.22 0 2 29 11.10 5.22 0 -2 29 7.97 4.80 0 -2 30 -0.85 2.50 0 2 30 2.23 3.44 0 -2 31 1.44 2.27 0 2 31 12.25 6.07 0 -2 32 4.52 3.55 0 2 32 1.45 1.82 0 2 33 4.87 2.71 0 -2 33 11.21 5.87 0 -2 34 3.44 4.11 0 2 34 -1.04 3.09 0 2 35 6.29 4.54 0 -2 35 2.23 2.68 0 -3 0 0.24 1.41 0 -3 1 1480.53 82.71 0 -3 -1 1545.08 83.65 0 -3 2 54.73 6.75 0 -3 2 48.96 7.14 0 -3 -2 50.31 7.56 0 -3 -3 10.46 3.28 0 -3 3 18.75 3.74 0 -3 3 13.96 3.68 0 -3 4 2680.62 140.90 0 -3 -4 2601.81 141.61 0 -3 4 2754.96 139.93 0 -3 -5 83.88 10.29 0 -3 5 76.56 8.87 0 -3 5 67.86 8.83 0 -3 6 1696.20 86.37 0 -3 -6 1667.10 95.23 0 -3 6 1845.50 93.97 0 -3 7 52.88 8.54 0 -3 7 50.04 7.65 0 -3 -7 47.57 8.22 0 -3 8 3297.22 172.35 0 -3 8 3448.08 174.80 0 -3 -8 3110.90 174.55 0 -3 9 117.03 13.62 0 -3 -9 108.78 14.24 0 -3 9 115.20 13.14 0 -3 10 14.95 4.48 0 -3 10 8.47 3.30 0 -3 -10 8.39 4.09 0 -3 -11 21.30 6.57 0 -3 11 43.49 7.76 0 -3 11 36.49 7.22 0 -3 -11 24.21 3.85 0 -3 -12 768.18 55.97 0 -3 12 800.24 51.49 0 3 12 763.93 49.04 0 -3 -12 841.31 44.75 0 -3 12 763.65 51.44 0 -3 -13 318.89 31.76 0 -3 13 352.29 28.55 0 -3 13 356.77 28.56 0 3 13 367.72 26.95 0 3 13 320.30 23.21 0 3 13 344.43 27.95 0 -3 -13 383.13 22.17 0 3 14 87.74 9.04 0 -3 14 90.84 12.54 0 3 14 77.61 10.68 0 -3 -14 101.19 16.07 0 -3 14 93.10 12.53 0 3 14 90.21 12.25 0 3 15 -0.61 0.80 0 3 15 -0.45 0.96 0 -3 -15 0.85 2.49 0 -3 15 3.36 2.65 0 -3 15 -0.54 1.69 0 3 15 -0.36 1.66 0 -3 16 916.61 62.32 0 -3 16 997.39 63.05 0 -3 -16 1160.90 75.71 0 3 16 1015.30 60.82 0 3 16 956.79 55.61 0 3 16 1029.25 64.15 0 3 17 7.84 2.33 0 -3 17 15.08 5.93 0 3 17 7.93 3.06 0 3 17 6.60 6.36 0 -3 17 18.30 7.50 0 -3 -17 7.75 5.08 0 3 18 391.21 27.86 0 -3 18 421.37 34.43 0 3 18 457.24 33.18 0 -3 18 458.45 35.73 0 3 18 479.61 37.22 0 3 19 18.48 5.18 0 -3 19 34.70 8.59 0 -3 19 19.10 6.55 0 3 19 21.99 7.23 0 3 20 183.64 17.61 0 -3 20 168.42 18.87 0 -3 20 150.70 17.62 0 3 20 146.98 18.30 0 -3 21 15.83 5.89 0 3 21 16.99 6.67 0 3 21 11.83 3.28 0 3 21 16.33 5.12 0 -3 21 28.08 7.95 0 -3 22 29.84 7.94 0 3 22 29.41 8.06 0 -3 22 26.40 7.25 0 3 22 28.26 7.18 0 -3 23 40.10 9.56 0 3 23 31.35 8.50 0 3 24 9.17 4.66 0 -3 24 6.56 4.17 0 -3 25 1.02 0.81 0 3 25 3.22 3.58 0 3 26 36.25 10.02 0 -3 26 50.79 11.31 0 -3 27 2.70 2.15 0 3 27 0.07 3.04 0 3 28 32.64 9.70 0 -3 28 35.83 9.97 0 -3 29 3.80 3.62 0 3 29 -2.01 2.22 0 3 30 0.59 2.06 0 -3 30 10.60 5.98 0 3 31 2.79 2.80 0 -3 31 -0.37 1.74 0 3 32 -1.68 2.40 0 -3 32 -1.08 3.09 0 3 33 -1.25 2.52 0 -3 33 4.61 3.94 0 3 34 -0.08 2.51 0 -3 34 4.32 3.50 0 -3 35 -0.08 3.35 0 -4 0 528.75 36.24 0 -4 1 266.81 22.57 0 -4 -1 301.25 23.72 0 -4 2 1462.35 83.04 0 -4 -2 1473.50 83.92 0 -4 3 29.10 5.87 0 -4 3 29.34 5.65 0 -4 -3 28.78 6.09 0 -4 4 279.18 23.15 0 -4 -4 296.77 24.39 0 -4 4 305.54 22.62 0 -4 5 9.17 3.41 0 -4 5 11.54 3.53 0 -4 -5 7.20 3.14 0 -4 6 1034.17 58.36 0 -4 -6 858.41 58.94 0 -4 6 1017.27 59.51 0 -4 7 65.78 9.68 0 -4 -7 76.59 11.14 0 -4 7 64.67 9.18 0 -4 -8 411.29 34.07 0 -4 8 441.78 32.68 0 -4 8 495.45 33.12 0 -4 9 9.91 1.92 0 -4 9 10.97 3.81 0 -4 -9 12.67 4.69 0 -4 -10 1647.25 99.86 0 -4 10 1717.75 95.96 0 -4 -11 2.17 2.10 0 -4 11 1.61 0.85 0 -4 12 185.26 18.82 0 -4 -12 168.75 21.27 0 -4 13 463.73 33.62 0 -4 -13 409.75 37.21 0 -4 -13 379.44 26.36 0 -4 -14 0.96 0.61 0 -4 -14 -0.70 1.93 0 -4 14 -1.13 1.46 0 -4 -15 39.89 5.75 0 4 15 55.30 9.12 0 -4 15 50.26 9.46 0 4 15 48.55 9.16 0 -4 -15 46.15 11.66 0 4 16 131.10 15.36 0 4 16 144.47 17.28 0 -4 -16 128.24 20.44 0 -4 16 143.44 17.15 0 4 16 127.18 12.33 0 4 17 21.39 5.42 0 -4 -17 15.21 7.14 0 4 17 19.47 7.29 0 -4 17 20.25 5.93 0 4 17 19.86 4.15 0 -4 18 163.57 18.53 0 4 18 138.91 15.88 0 -4 -18 173.53 25.45 0 4 18 87.30 10.41 0 4 18 142.34 17.68 0 4 19 36.05 7.89 0 -4 19 48.15 9.93 0 4 19 39.65 9.19 0 -4 -19 54.86 13.32 0 4 19 22.43 4.61 0 4 20 1.58 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7 842.20 54.78 0 -5 -7 813.01 55.70 0 -5 8 0.71 0.87 0 -5 8 0.08 1.36 0 -5 -8 -0.64 1.67 0 -5 9 959.47 58.12 0 -5 -9 837.97 59.96 0 -5 9 913.96 58.57 0 -5 10 109.75 14.45 0 -5 10 148.45 16.38 0 -5 -10 121.49 16.97 0 -5 11 497.19 35.57 0 -5 -11 419.11 37.54 0 -5 11 435.33 34.68 0 -5 12 2.68 3.21 0 -5 -12 5.95 4.28 0 -5 12 1.42 2.14 0 -5 -13 44.72 10.26 0 -5 13 62.78 10.35 0 -5 13 31.39 4.22 0 -5 14 1.14 0.42 0 -5 14 1.86 0.49 0 -5 -14 5.82 5.89 0 -5 -14 0.28 0.56 0 -5 15 15.04 5.21 0 -5 -15 8.34 5.08 0 -5 -15 9.01 3.33 0 -5 -16 191.06 25.59 0 -5 -16 156.85 14.76 0 5 16 162.87 18.47 0 -5 16 183.30 20.09 0 5 16 171.94 19.75 0 -5 -17 62.48 14.69 0 5 17 51.41 10.65 0 -5 17 57.48 10.78 0 5 17 57.35 10.42 0 5 18 289.08 28.53 0 5 18 275.85 22.28 0 -5 18 348.01 30.02 0 5 18 309.01 27.70 0 -5 -18 380.60 39.60 0 -5 -19 220.56 30.27 0 -5 19 173.94 20.50 0 5 19 175.43 19.67 0 5 19 149.35 14.47 0 5 19 163.41 20.20 0 5 20 31.41 8.56 0 -5 -20 43.31 12.05 0 5 20 39.52 8.62 0 -5 20 47.30 10.35 0 -5 21 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7.51 -5 3 -8 0.53 2.30 -5 3 8 7.10 8.81 -5 3 -8 -1.18 4.17 -5 -3 9 -0.65 1.22 -5 3 9 3.72 0.33 -5 3 -9 -0.72 3.11 -5 3 9 1.64 0.61 -5 -3 10 12.47 8.28 -5 -3 -10 5.59 10.57 -5 -3 10 0.08 5.05 -5 3 10 9.10 7.68 -5 3 -10 -8.02 5.67 -5 3 10 -14.60 10.27 -5 -3 11 -0.70 2.87 -5 -3 -11 -3.09 5.12 -5 -3 11 -0.49 3.34 -5 3 11 3.19 3.79 -5 3 -11 0.62 2.13 -5 3 11 2.21 3.23 -5 -3 12 4.76 4.81 -5 -3 -12 -6.67 6.69 -5 -3 12 -6.95 5.84 -5 3 12 3.74 6.08 -5 3 -12 1.44 2.46 -5 3 12 4.79 4.72 -5 -3 13 0.19 1.75 -5 -3 -13 -10.99 10.21 -5 -3 13 -2.08 2.86 -5 3 13 9.89 7.82 -5 3 -13 3.53 4.78 -5 3 13 1.62 5.21 -5 -3 14 6.27 5.39 -5 -3 14 0.48 0.99 -5 3 14 2.12 7.34 -5 3 -14 4.38 4.31 -5 -3 15 -2.23 5.28 -5 -3 -15 3.83 10.13 -5 -3 15 5.06 5.78 -5 3 15 -13.82 8.85 -5 3 -15 3.20 6.31 -5 -3 -16 -17.70 14.57 -5 -3 16 7.41 7.51 -5 3 16 7.40 6.74 -5 3 -16 -9.03 6.83 -5 -3 -17 -17.35 15.01 -5 -3 17 -9.94 6.82 -5 3 17 1.29 2.38 -5 3 -17 -3.37 4.35 -5 -3 18 -7.42 5.90 -5 3 18 -11.08 7.83 -5 4 0 -3.38 6.09 -5 -4 0 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3.25 -5 4 10 -1.96 7.84 -5 -4 11 0.10 1.96 -5 -4 -11 1.12 1.99 -5 -4 11 -3.12 4.95 5 -4 11 0.26 3.14 -5 4 11 11.04 12.15 -5 -4 12 -5.76 5.33 -5 -4 -12 -4.20 10.29 -5 -4 12 17.77 12.26 5 -4 12 -4.31 3.48 -5 4 12 0.95 6.15 -5 -4 13 0.46 5.69 -5 -4 -13 -7.99 8.81 -5 -4 13 -8.91 6.59 -5 4 13 -2.44 6.98 5 -4 13 2.73 3.16 -5 4 13 -2.60 2.63 -5 -4 14 -5.10 6.32 -5 -4 -14 3.15 9.77 -5 -4 14 5.88 7.50 -5 4 14 3.21 5.19 -5 4 -14 -0.87 1.82 5 -4 14 0.08 0.66 -5 -4 -15 -5.48 7.77 -5 -4 15 0.44 6.26 -5 4 15 0.58 4.82 -5 4 -15 -6.36 5.03 5 -4 15 7.59 4.78 -5 -4 -16 12.52 11.26 -5 -4 16 -3.50 4.12 -5 4 16 7.90 8.62 -5 4 -16 2.95 1.50 -5 -4 -17 2.58 11.37 -5 -4 17 2.54 7.10 -5 4 17 0.52 5.48 -5 4 -17 3.13 1.93 -5 -5 0 -3.05 6.24 5 -5 0 2.24 4.05 -5 -5 0 -2.23 1.42 -5 -5 -1 -3.31 4.42 -5 -5 1 -0.17 1.72 5 -5 -1 -1.73 3.58 5 -5 1 -10.78 6.10 -5 -5 1 -9.93 6.89 -5 -5 2 -11.47 7.97 5 -5 -2 -1.04 1.93 5 -5 2 -1.66 2.62 -5 -5 2 -10.04 6.91 -5 5 3 9.26 11.80 -5 -5 -3 5.12 6.51 -5 -5 3 6.57 7.00 5 -5 -3 6.57 5.61 5 -5 3 2.90 3.35 -5 -5 3 2.26 2.29 -5 5 4 5.59 7.31 -5 -5 -4 6.78 6.48 -5 -5 4 2.85 3.32 5 -5 -4 -4.05 3.84 5 -5 4 -1.34 2.29 -5 -5 4 -1.17 4.19 -5 -5 -5 10.76 9.55 -5 -5 5 4.74 3.79 5 -5 -5 4.58 4.07 5 -5 5 -1.01 1.76 -5 -5 5 -1.07 5.22 -5 5 5 3.88 0.45 -5 -5 -6 -1.31 6.26 -5 -5 6 -1.90 5.97 5 -5 6 -2.35 2.73 -5 5 6 -6.64 8.86 -5 -5 6 1.64 3.13 -5 -5 -7 -9.97 8.46 -5 -5 7 5.01 4.01 5 -5 7 -1.02 4.04 -5 5 7 -8.94 9.37 -5 -5 7 -3.82 6.89 -5 -5 -8 -19.46 12.06 -5 -5 8 -1.62 3.94 5 -5 8 0.23 1.51 -5 5 8 7.85 8.48 -5 -5 8 -13.49 8.08 -5 -5 -9 -15.69 11.16 -5 -5 9 -0.65 3.97 5 -5 9 -0.85 0.59 -5 5 9 -4.21 5.37 -5 -5 9 -7.71 6.13 -5 -5 -10 -19.87 12.85 -5 -5 10 -1.65 5.31 5 -5 10 -0.75 3.11 -5 5 10 14.39 13.29 -5 -5 10 -13.01 8.00 -5 -5 -11 7.95 6.14 -5 -5 11 -4.39 4.74 5 -5 11 -1.73 2.22 -5 -5 11 -1.52 2.75 -5 -5 -12 9.78 9.07 -5 -5 12 4.66 4.70 5 -5 12 1.29 1.47 -5 -5 12 -3.34 4.09 -5 -5 -13 4.87 2.86 -5 -5 13 -7.88 6.31 5 -5 13 2.31 1.77 -5 -5 13 -3.20 5.59 -5 -5 14 5.88 6.47 5 -5 14 0.32 1.25 -5 -5 -15 2.63 11.44 5 -5 15 0.71 2.39 -5 5 -17 -0.02 1.48 -5 -6 0 -4.30 4.08 5 -6 0 -5.01 4.27 -5 -6 -1 9.95 6.87 -5 -6 1 12.11 8.77 5 -6 -1 -1.33 3.67 5 -6 1 1.24 2.46 -5 -6 -2 -1.99 8.85 -5 -6 2 9.51 10.00 5 -6 -2 4.82 3.55 5 -6 2 2.25 3.38 -5 -6 2 4.89 6.85 -5 -6 3 1.48 2.29 5 -6 -3 4.16 2.79 5 -6 3 -0.08 0.52 -5 -6 3 1.40 0.87 -5 -6 -4 -3.79 8.68 -5 -6 4 2.81 4.39 5 -6 -4 0.23 0.84 5 -6 4 -2.47 3.02 -5 -6 4 -0.96 4.88 -5 -6 -5 4.14 5.17 -5 -6 5 1.38 4.37 5 -6 -5 0.03 2.02 5 -6 5 -1.49 0.63 -5 -6 5 -2.03 5.45 -5 -6 -6 -4.30 1.69 -5 -6 6 -0.38 1.55 5 -6 -6 -4.59 4.19 5 -6 6 -2.47 2.86 -5 -6 6 -2.60 6.50 -5 6 7 10.22 15.19 -5 -6 -7 -7.62 11.19 -5 -6 7 -5.98 7.39 5 -6 -7 -3.06 3.43 5 -6 7 -0.29 2.42 -5 -6 7 -12.37 7.84 -5 -6 -8 2.53 3.86 -5 -6 8 -9.43 7.10 5 -6 -8 -6.29 4.94 5 -6 8 1.27 0.55 -5 -6 8 2.31 0.91 -5 6 8 -13.44 13.18 -5 -6 9 -10.80 7.58 5 -6 9 -1.05 4.61 -5 -6 9 -5.90 5.44 -5 -6 -10 -8.57 8.50 5 -6 10 -0.19 0.77 -5 -6 10 -6.48 5.72 -5 -6 11 -3.56 6.55 -5 -7 3 4.01 4.35 -5 -7 4 -3.93 4.56 -5 -7 5 1.81 3.04 -5 -7 6 3.48 2.22 -5 -7 7 -1.37 4.43 -5 -7 8 3.04 5.04 -5 -7 9 -5.19 5.19 -5 -8 4 2.26 2.55 -5 -8 5 -5.61 5.63 -5 -8 6 1.53 4.68 -5 -8 7 0.67 5.08 -6 0 1 1.88 3.73 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 58935 _shelx_res_file ; TITL 1a.res in P2(1)2(1)2(1) 1a.res created by SHELXL-2016/6 at 17:44:51 on 21-Sep-2020 CELL 0.71073 3.9876 10.6511 25.1065 90 90 90 ZERR 4 0.0005 0.0013 0.0024 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H N O S UNIT 44 40 8 8 4 L.S. 4 0 0 PLAN 20 BOND $H list 4 fmap 2 53 acta conf size 0.2 0.15 0.08 temp 20 htab n2 o1 eqiv $1 0.5+x,1.5-y,1-z htab n2 n2_$1 htab n2 o1_$1 OMIT 0 50 WGHT 0.083500 FVAR 0.90953 S1 5 0.239366 0.358154 0.547631 11.00000 0.07905 0.05410 = 0.06733 0.00144 0.00227 -0.00415 O1 4 0.565091 0.578186 0.433128 11.00000 0.10141 0.06185 = 0.06609 0.00474 0.01292 -0.00591 O2 4 0.269967 0.398072 0.433302 11.00000 0.09156 0.06413 = 0.05942 -0.00466 -0.00541 -0.00403 N1 3 0.318133 0.413337 0.607203 11.00000 0.08602 0.05396 = 0.06275 0.00631 0.00708 -0.00185 N2 3 0.678200 0.680232 0.539429 11.00000 0.07537 0.05430 = 0.06801 0.00322 0.00069 -0.01002 H2NA 2 0.751409 0.690362 0.510148 11.00000 0.08999 H2NB 2 0.828558 0.718972 0.561647 11.00000 0.07959 C1 1 0.464722 0.524564 0.604407 11.00000 0.06303 0.05074 = 0.06186 0.00376 -0.00046 0.00791 C2 1 0.528839 0.569543 0.551334 11.00000 0.05341 0.05141 = 0.06375 0.00518 -0.00018 0.00327 C3 1 0.408023 0.483469 0.514417 11.00000 0.06325 0.05521 = 0.05660 -0.00012 0.00059 0.00420 C4 1 0.425738 0.493557 0.457145 11.00000 0.06798 0.05737 = 0.05934 -0.00076 0.00180 0.00743 C5 1 0.277026 0.394871 0.376401 11.00000 0.10617 0.08993 = 0.05915 -0.00565 -0.00983 0.00362 AFIX 137 H5A 2 0.182862 0.471159 0.362582 11.00000 -1.50000 H5B 2 0.148297 0.324580 0.363958 11.00000 -1.50000 H5C 2 0.504661 0.386723 0.364444 11.00000 -1.50000 AFIX 0 C6 1 0.561572 0.590872 0.653737 11.00000 0.05751 0.06120 = 0.06097 0.00235 -0.00054 -0.00276 C7 1 0.713677 0.527290 0.695196 11.00000 0.07625 0.07154 = 0.06426 0.00901 -0.00348 0.00042 AFIX 43 H7 2 0.760580 0.442141 0.691773 11.00000 -1.20000 AFIX 0 C8 1 0.796232 0.589111 0.741520 11.00000 0.08910 0.09248 = 0.05903 0.00024 -0.00887 -0.00576 AFIX 43 H8 2 0.895947 0.544633 0.769183 11.00000 -1.20000 AFIX 0 C9 1 0.735385 0.713141 0.747643 11.00000 0.08887 0.09214 = 0.05876 -0.00780 -0.00464 -0.01768 AFIX 43 H9 2 0.794107 0.753853 0.779057 11.00000 -1.20000 AFIX 0 C10 1 0.584163 0.778844 0.706427 11.00000 0.09939 0.06475 = 0.07919 -0.00915 0.00911 -0.01085 AFIX 43 H10 2 0.540439 0.864097 0.710404 11.00000 -1.20000 AFIX 0 C11 1 0.497891 0.719279 0.659632 11.00000 0.08575 0.06007 = 0.06586 0.00116 0.00139 0.00916 AFIX 43 H11 2 0.397894 0.764232 0.632133 11.00000 -1.20000 AFIX 0 HKLF 4 REM 1a.res in P2(1)2(1)2(1) REM R1 = 0.0551 for 1448 Fo > 4sig(Fo) and 0.0708 for all 1884 data REM 154 parameters refined using 0 restraints END WGHT 0.0835 0.0000 REM Highest difference peak 0.324, deepest hole -0.274, 1-sigma level 0.056 Q1 1 0.0817 0.4978 0.4625 11.00000 0.05 0.19 Q2 1 0.9293 0.5817 0.6573 11.00000 0.05 0.17 Q3 1 0.0523 0.4780 0.6358 11.00000 0.05 0.17 Q4 1 0.7745 0.5775 0.6406 11.00000 0.05 0.17 Q5 1 0.0524 0.4754 0.5038 11.00000 0.05 0.17 Q6 1 0.2554 0.4000 0.6612 11.00000 0.05 0.16 Q7 1 0.7433 0.4516 0.5166 11.00000 0.05 0.16 Q8 1 0.0465 0.4822 0.5996 11.00000 0.05 0.15 Q9 1 0.5054 0.4453 0.3589 11.00000 0.05 0.15 Q10 1 -0.0839 0.3655 0.5404 11.00000 0.05 0.15 Q11 1 0.4557 0.5206 0.3412 11.00000 0.05 0.15 Q12 1 0.7707 0.4351 0.5838 11.00000 0.05 0.15 Q13 1 0.0332 0.4284 0.3610 11.00000 0.05 0.15 Q14 1 0.2574 0.3564 0.3593 11.00000 0.05 0.15 Q15 1 -0.1633 0.4590 0.3638 11.00000 0.05 0.15 Q16 1 0.9729 0.6948 0.5377 11.00000 0.05 0.14 Q17 1 0.7627 0.5330 0.3996 11.00000 0.05 0.14 Q18 1 0.2380 0.6201 0.6564 11.00000 0.05 0.14 Q19 1 1.0011 0.3542 0.6491 11.00000 0.05 0.14 Q20 1 0.9660 0.6837 0.6528 11.00000 0.05 0.14 ; _shelx_res_checksum 12184 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S S1 0.2394(4) 0.35815(11) 0.54763(5) 0.0668(5) Uani d 1 . . O O1 0.5651(12) 0.5782(4) 0.43313(14) 0.0764(12) Uani d 1 . . O O2 0.2700(12) 0.3981(3) 0.43330(12) 0.0717(10) Uani d 1 . . N N1 0.3181(13) 0.4133(4) 0.60720(15) 0.0676(12) Uani d 1 . . N N2 0.6782(13) 0.6802(4) 0.5394(2) 0.0659(12) Uani d 1 . . H H2NA 0.751(17) 0.690(6) 0.510(2) 0.09(2) Uiso d 1 . . H H2NB 0.829(16) 0.719(6) 0.562(2) 0.080(19) Uiso d 1 . . C C1 0.4647(13) 0.5246(5) 0.60441(19) 0.0585(12) Uani d 1 . . C C2 0.5288(12) 0.5695(5) 0.55133(19) 0.0562(11) Uani d 1 . . C C3 0.4080(13) 0.4835(5) 0.51442(18) 0.0584(13) Uani d 1 . . C C4 0.4257(13) 0.4936(5) 0.4571(2) 0.0616(12) Uani d 1 . . C C5 0.277(2) 0.3949(6) 0.37640(19) 0.0851(18) Uani d 1 . . H H5A 0.182862 0.471159 0.362582 0.128 Uiso calc 1 . . H H5B 0.148297 0.324580 0.363958 0.128 Uiso calc 1 . . H H5C 0.504661 0.386723 0.364444 0.128 Uiso calc 1 . . C C6 0.5616(13) 0.5909(5) 0.65374(18) 0.0599(13) Uani d 1 . . C C7 0.7137(16) 0.5273(5) 0.69520(19) 0.0707(14) Uani d 1 . . H H7 0.760580 0.442141 0.691773 0.085 Uiso calc 1 . . C C8 0.7962(19) 0.5891(6) 0.74152(19) 0.0802(17) Uani d 1 . . H H8 0.895947 0.544633 0.769183 0.096 Uiso calc 1 . . C C9 0.7354(18) 0.7131(6) 0.74764(19) 0.0799(16) Uani d 1 . . H H9 0.794107 0.753853 0.779057 0.096 Uiso calc 1 . . C C10 0.5842(16) 0.7788(6) 0.7064(2) 0.0811(17) Uani d 1 . . H H10 0.540439 0.864097 0.710404 0.097 Uiso calc 1 . . C C11 0.4979(17) 0.7193(5) 0.6596(2) 0.0706(15) Uani d 1 . . H H11 0.397894 0.764232 0.632133 0.085 Uiso calc 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 S1 0.0790(9) 0.0541(8) 0.0673(8) -0.0041(8) 0.0023(8) 0.0014(5) O1 0.101(3) 0.062(2) 0.066(2) -0.006(2) 0.013(2) 0.0047(19) O2 0.092(3) 0.064(2) 0.0594(18) -0.004(2) -0.0054(19) -0.0047(16) N1 0.086(3) 0.054(3) 0.063(2) -0.002(2) 0.007(2) 0.0063(19) N2 0.075(3) 0.054(3) 0.068(3) -0.010(2) 0.001(2) 0.003(2) C1 0.063(3) 0.051(3) 0.062(3) 0.008(2) 0.000(2) 0.004(2) C2 0.053(3) 0.051(3) 0.064(3) 0.003(2) 0.000(2) 0.005(2) C3 0.063(3) 0.055(3) 0.057(3) 0.004(2) 0.001(2) 0.000(2) C4 0.068(3) 0.057(3) 0.059(3) 0.007(2) 0.002(2) -0.001(2) C5 0.106(5) 0.090(4) 0.059(3) 0.004(4) -0.010(3) -0.006(3) C6 0.058(3) 0.061(3) 0.061(3) -0.003(2) -0.001(2) 0.002(2) C7 0.076(4) 0.072(4) 0.064(3) 0.000(3) -0.003(3) 0.009(2) C8 0.089(4) 0.092(5) 0.059(3) -0.006(4) -0.009(3) 0.000(3) C9 0.089(4) 0.092(5) 0.059(3) -0.018(4) -0.005(3) -0.008(3) C10 0.099(4) 0.065(4) 0.079(3) -0.011(3) 0.009(3) -0.009(3) C11 0.086(4) 0.060(4) 0.066(3) 0.009(3) 0.001(3) 0.001(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 S1 C3 . . 95.1(2) ? C4 O2 C5 . . 117.2(4) ? C1 N1 S1 . . 111.0(3) ? C2 N2 H2NA . . 119(5) ? C2 N2 H2NB . . 123(4) ? H2NA N2 H2NB . . 105(6) ? N1 C1 C2 . . 115.2(4) ? N1 C1 C6 . . 119.9(4) ? C2 C1 C6 . . 124.8(5) ? N2 C2 C3 . . 125.4(5) ? N2 C2 C1 . . 124.9(5) ? C3 C2 C1 . . 109.7(5) ? C2 C3 C4 . . 126.7(5) ? C2 C3 S1 . . 109.0(4) ? C4 C3 S1 . . 124.2(4) ? O1 C4 O2 . . 123.7(5) ? O1 C4 C3 . . 124.8(5) ? O2 C4 C3 . . 111.6(5) ? O2 C5 H5A . . 109.5 ? O2 C5 H5B . . 109.5 ? H5A C5 H5B . . 109.5 ? O2 C5 H5C . . 109.5 ? H5A C5 H5C . . 109.5 ? H5B C5 H5C . . 109.5 ? C7 C6 C11 . . 118.6(5) ? C7 C6 C1 . . 120.8(5) ? C11 C6 C1 . . 120.6(5) ? C8 C7 C6 . . 120.5(6) ? C8 C7 H7 . . 119.8 ? C6 C7 H7 . . 119.8 ? C9 C8 C7 . . 121.4(6) ? C9 C8 H8 . . 119.3 ? C7 C8 H8 . . 119.3 ? C8 C9 C10 . . 119.1(5) ? C8 C9 H9 . . 120.5 ? C10 C9 H9 . . 120.5 ? C11 C10 C9 . . 120.8(6) ? C11 C10 H10 . . 119.6 ? C9 C10 H10 . . 119.6 ? C10 C11 C6 . . 119.7(5) ? C10 C11 H11 . . 120.2 ? C6 C11 H11 . . 120.2 ? 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 S1 N1 . 1.637(4) ? S1 C3 . 1.711(5) ? O1 C4 . 1.219(6) ? O2 C4 . 1.334(6) ? O2 C5 . 1.429(6) ? N1 C1 . 1.323(6) ? N2 C2 . 1.354(7) ? N2 H2NA . 0.80(6) ? N2 H2NB . 0.92(7) ? C1 C2 . 1.439(6) ? C1 C6 . 1.477(7) ? C2 C3 . 1.390(7) ? C3 C4 . 1.444(7) ? C5 H5A . 0.9600 ? C5 H5B . 0.9600 ? C5 H5C . 0.9600 ? C6 C7 . 1.382(7) ? C6 C11 . 1.399(7) ? C7 C8 . 1.376(7) ? C7 H7 . 0.9300 ? C8 C9 . 1.352(9) ? C8 H8 . 0.9300 ? C9 C10 . 1.387(8) ? C9 H9 . 0.9300 ? C10 C11 . 1.379(7) ? C10 H10 . 0.9300 ? C11 H11 . 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 N2 H2NA O1 . 0.80(6) 2.39(6) 2.917(6) 124(6) N2 H2NA N2 4_566 0.80(6) 2.52(6) 3.179(8) 141(6) N2 H2NB O1 4_566 0.92(7) 2.36(7) 3.078(6) 135(5) 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 C3 S1 N1 C1 . . . . 0.8(4) ? S1 N1 C1 C2 . . . . -1.6(6) ? S1 N1 C1 C6 . . . . -179.3(4) ? N1 C1 C2 N2 . . . . -179.5(5) ? C6 C1 C2 N2 . . . . -1.9(8) ? N1 C1 C2 C3 . . . . 1.7(7) ? C6 C1 C2 C3 . . . . 179.3(5) ? N2 C2 C3 C4 . . . . 1.7(9) ? C1 C2 C3 C4 . . . . -179.5(5) ? N2 C2 C3 S1 . . . . -179.8(5) ? C1 C2 C3 S1 . . . . -1.1(5) ? N1 S1 C3 C2 . . . . 0.2(4) ? N1 S1 C3 C4 . . . . 178.7(5) ? C5 O2 C4 O1 . . . . 1.6(8) ? C5 O2 C4 C3 . . . . -178.3(5) ? C2 C3 C4 O1 . . . . 3.4(9) ? S1 C3 C4 O1 . . . . -174.8(4) ? C2 C3 C4 O2 . . . . -176.6(5) ? S1 C3 C4 O2 . . . . 5.1(7) ? N1 C1 C6 C7 . . . . 43.4(8) ? C2 C1 C6 C7 . . . . -134.1(6) ? N1 C1 C6 C11 . . . . -135.9(6) ? C2 C1 C6 C11 . . . . 46.6(8) ? C11 C6 C7 C8 . . . . 0.9(9) ? C1 C6 C7 C8 . . . . -178.5(6) ? C6 C7 C8 C9 . . . . -0.8(11) ? C7 C8 C9 C10 . . . . 0.5(11) ? C8 C9 C10 C11 . . . . -0.3(11) ? C9 C10 C11 C6 . . . . 0.4(10) ? C7 C6 C11 C10 . . . . -0.7(9) ? C1 C6 C11 C10 . . . . 178.7(5) ? _cod_database_fobs_code 2022297