#------------------------------------------------------------------------------ #$Date: 2023-09-09 04:35:49 +0300 (Sat, 09 Sep 2023) $ #$Revision: 286282 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022853.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_2022853 loop_ _publ_author_name 'Huseynov, Elnur Z.' 'Akkurt, Mehmet' 'Brito, Ivan' 'Bhattarai, Ajaya' 'Rzayev, Rovnag M.' 'Asadov, Khammed A.' 'Maharramov, Abel M.' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one ; _journal_coeditor_code VM2288 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023007181 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac 'C6 H8 N2 O S' _chemical_formula_moiety 'C6 H8 N2 O S' _chemical_formula_sum 'C6 H8 N2 O S' _chemical_formula_weight 156.20 _chemical_name_systematic ; 1-(2-Amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 94.421(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.7445(15) _cell_length_b 13.498(3) _cell_length_c 8.010(2) _cell_measurement_reflns_used 2051 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.438 _cell_measurement_theta_min 2.964 _cell_volume 727.0(3) _computing_cell_refinement ; SAINT V8.40B (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT V8.40B (Bruker, 2016) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2018/2 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.997 _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 0.1444 _diffrn_reflns_av_unetI/netI 0.0640 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 14701 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.438 _diffrn_reflns_theta_min 2.964 _exptl_absorpt_coefficient_mu 0.373 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6489 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015 ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.427 _exptl_crystal_description prism _exptl_crystal_F_000 328 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.45 _exptl_crystal_size_min 0.35 _refine_diff_density_max 0.287 _refine_diff_density_min -0.275 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 93 _refine_ls_number_reflns 1492 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.1025 _refine_ls_R_factor_gt 0.0496 _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^)+(0.0616P)^2^+0.4474P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1161 _refine_ls_wR_factor_ref 0.1416 _reflns_number_gt 940 _reflns_number_total 1492 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file vm2288sup1.cif _cod_data_source_block I _cod_original_cell_volume 727.1(3) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2022853 _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 23.70 2.50 -2 0 0 22.60 2.30 -2 0 0 19.00 2.30 2 0 0 20.40 5.50 2 0 0 26.50 2.60 2 0 0 23.00 2.40 -3 0 0 0.60 2.30 -3 0 0 2.90 2.50 -3 0 0 0.60 1.80 -3 0 0 0.20 1.60 3 0 0 3.80 2.40 3 0 0 5.70 2.40 3 0 0 3.00 6.30 -4 0 0 5.30 2.80 -4 0 0 3.90 1.70 -4 0 0 8.20 3.10 4 0 0 6.60 3.00 4 0 0 1.60 6.60 4 0 0 3.50 2.70 -5 0 0 -0.30 3.10 -5 0 0 3.60 3.70 -5 0 0 -3.30 1.50 5 0 0 -1.70 3.70 5 0 0 2.80 3.40 5 0 0 1.00 9.10 -6 0 0 248.58 14.30 6 0 0 229.98 14.00 6 0 0 212.38 14.00 6 0 0 233.98 23.00 -7 0 0 25.10 5.60 -7 0 0 27.90 5.70 7 0 0 19.60 5.20 7 0 0 23.20 5.60 7 0 0 22.70 12.90 -8 0 0 4.40 5.80 8 0 0 39.90 32.90 8 0 0 8.00 6.30 8 0 -1 8.70 19.50 8 0 -1 5.10 5.40 -8 0 1 -6.00 4.10 7 0 -1 6.10 11.60 7 0 -1 3.90 4.40 -7 0 1 -5.60 4.70 -7 0 1 7.80 3.70 6 0 -1 -3.20 10.70 6 0 -1 -4.00 3.80 6 0 -1 3.20 3.70 -6 0 1 -0.60 3.60 -6 0 1 0.60 3.90 5 0 -1 5.40 3.10 5 0 -1 1.00 8.80 5 0 -1 0.50 3.10 -5 0 1 -1.90 3.00 -5 0 1 -2.90 2.50 4 0 -1 3.00 2.50 4 0 -1 -1.20 2.30 4 0 -1 -3.10 7.00 -4 0 1 0.10 1.00 -4 0 1 -4.20 3.10 3 0 -1 -2.00 6.10 3 0 -1 0.70 2.00 3 0 -1 0.40 2.10 -3 0 1 2.00 2.90 -3 0 1 -0.30 0.50 -3 0 1 -2.00 6.20 -3 0 1 1.70 1.90 2 0 -1 4.00 4.70 2 0 -1 -0.40 1.60 2 0 -1 2.50 1.60 -2 0 1 0.80 2.60 -2 0 1 2.00 1.60 -2 0 1 -7.40 4.20 1 0 -1 1.10 1.10 1 0 -1 0.60 1.10 1 0 -1 4.90 3.70 1 0 -1 -0.10 2.60 -1 0 1 0.50 2.80 -1 0 1 2.50 2.20 -1 0 1 1.00 1.20 0 0 -1 -0.20 0.90 -1 0 -1 0.60 1.80 -1 0 -1 0.40 1.70 -1 0 -1 1.50 2.00 -1 0 -1 1.20 1.50 1 0 1 -2.80 1.70 1 0 1 1.20 1.70 1 0 1 0.00 1.40 -2 0 -1 -2.10 2.50 -2 0 -1 0.50 2.30 -2 0 -1 -0.50 2.10 2 0 1 -0.50 2.10 -3 0 -1 2.50 2.60 -3 0 -1 -1.00 2.70 -3 0 -1 2.60 2.60 3 0 1 -0.10 2.70 -4 0 -1 0.30 2.90 -4 0 -1 -0.60 3.30 -4 0 -1 -2.60 2.80 4 0 1 -4.50 2.80 4 0 1 -0.50 3.10 4 0 1 -8.40 7.70 -5 0 -1 -1.70 3.10 -5 0 -1 1.70 4.10 -5 0 -1 0.20 3.30 5 0 1 0.40 3.90 5 0 1 -5.10 3.50 5 0 1 -1.60 8.50 -6 0 -1 -3.90 4.70 -6 0 -1 -8.30 3.20 6 0 1 -2.80 4.30 6 0 1 2.40 9.80 6 0 1 -7.10 4.50 -7 0 -1 9.30 6.00 -7 0 -1 -5.30 4.20 -7 0 -1 10.10 5.50 7 0 1 2.20 5.10 7 0 1 5.30 5.40 7 0 1 4.50 11.70 -8 0 -1 -8.90 5.90 8 0 1 5.60 6.30 8 0 1 -1.70 6.60 8 0 1 14.30 18.40 8 0 -2 4.30 16.80 8 0 -2 18.80 6.00 -8 0 2 12.50 5.20 7 0 -2 17.30 5.10 7 0 -2 24.30 12.30 7 0 -2 20.30 4.80 -7 0 2 25.80 6.60 -7 0 2 18.50 5.60 6 0 -2 108.19 18.10 6 0 -2 97.79 8.00 6 0 -2 89.19 7.80 -6 0 2 84.89 7.70 -6 0 2 104.99 11.30 5 0 -2 315.17 23.80 5 0 -2 315.97 16.80 5 0 -2 304.07 16.80 4 0 -2 13.50 7.80 4 0 -2 7.90 2.70 4 0 -2 8.40 2.70 -4 0 2 6.40 8.70 -4 0 2 10.70 2.60 -4 0 2 10.80 4.60 3 0 -2 3.10 2.10 3 0 -2 6.60 2.20 3 0 -2 3.80 1.40 -3 0 2 6.20 4.00 -3 0 2 8.00 2.00 2 0 -2 3.20 1.80 2 0 -2 12.50 4.90 2 0 -2 4.50 2.00 -2 0 2 6.20 3.60 -2 0 2 17.10 5.50 -2 0 2 8.70 1.80 1 0 -2 112.99 7.50 1 0 -2 104.09 6.10 1 0 -2 110.09 6.20 1 0 -2 106.29 8.50 -1 0 2 111.19 6.10 -1 0 2 102.29 7.50 -1 0 2 98.59 8.60 0 0 -2 29.30 3.10 0 0 -2 48.00 5.50 0 0 -2 38.00 3.70 0 0 2 31.40 4.50 0 0 2 33.30 3.60 0 0 2 38.60 3.40 -1 0 -2 9445.05 488.65 1 0 2 9999.00 488.05 -2 0 -2 291.07 14.70 -2 0 -2 288.07 14.70 2 0 2 246.08 14.50 2 0 2 268.77 14.80 -3 0 -2 5.50 3.40 -3 0 -2 5.00 3.40 -3 0 -2 8.30 3.10 3 0 2 6.00 3.20 -4 0 -2 1.50 3.30 -4 0 -2 6.10 3.90 -4 0 -2 -2.10 3.50 4 0 2 -3.00 8.70 4 0 2 -2.70 3.10 -5 0 -2 5.80 3.80 -5 0 -2 -0.90 5.40 -5 0 -2 -3.10 4.10 5 0 2 3.40 4.00 5 0 2 -0.10 4.30 -6 0 -2 -1.70 4.60 -6 0 -2 -1.70 5.00 -6 0 -2 -1.10 5.60 6 0 2 2.60 4.80 6 0 2 -18.30 10.60 6 0 2 -0.30 5.00 -7 0 -2 117.09 8.90 -7 0 -2 99.99 9.80 -7 0 -2 134.09 11.90 7 0 2 82.19 9.70 7 0 2 142.69 21.80 7 0 2 112.59 11.00 -8 0 -2 5.70 4.30 -8 0 -2 -5.70 6.70 8 0 2 -3.60 6.20 8 0 2 6.50 6.60 8 0 2 3.80 20.20 8 0 -3 -3.60 5.20 8 0 -3 -1.30 13.20 8 0 -3 -6.80 5.00 -8 0 3 -6.00 5.90 7 0 -3 2.90 4.50 7 0 -3 4.30 4.20 7 0 -3 0.20 12.00 -7 0 3 -3.50 4.40 -7 0 3 10.30 6.80 -7 0 3 -3.70 4.00 6 0 -3 0.30 3.60 6 0 -3 4.00 10.20 6 0 -3 0.30 3.70 -6 0 3 -1.70 3.80 -6 0 3 5.70 6.30 5 0 -3 0.40 3.20 5 0 -3 -2.20 3.00 5 0 -3 8.60 9.10 -5 0 3 -2.10 5.80 -5 0 3 -1.30 3.10 -5 0 3 2.50 2.80 4 0 -3 -0.90 1.70 4 0 -3 2.50 2.50 4 0 -3 0.50 2.50 4 0 -3 -0.40 7.20 -4 0 3 -8.10 4.90 -4 0 3 -1.10 2.30 -4 0 3 1.70 2.50 -4 0 3 -6.90 8.10 3 0 -3 -1.90 2.20 3 0 -3 0.00 6.30 3 0 -3 1.30 2.20 3 0 -3 -0.80 2.20 -3 0 3 0.90 2.30 -3 0 3 0.80 4.50 -3 0 3 1.60 2.10 -3 0 3 -10.80 7.00 2 0 -3 -1.70 2.00 2 0 -3 6.00 6.20 2 0 -3 0.90 2.10 2 0 -3 2.60 2.80 -2 0 3 1.60 5.10 -2 0 3 -8.80 5.20 -2 0 3 -2.20 1.90 1 0 -3 -2.70 2.00 1 0 -3 1.20 3.90 1 0 -3 1.80 4.60 1 0 -3 -1.60 2.00 -1 0 3 8.00 4.30 -1 0 3 1.20 2.00 -1 0 3 1.00 1.90 -1 0 3 2.20 4.60 0 0 -3 -2.40 4.50 0 0 -3 3.50 3.00 0 0 -3 -0.90 2.20 0 0 -3 3.30 3.60 0 0 3 3.80 4.00 0 0 3 -2.00 2.00 0 0 3 -4.30 4.40 0 0 3 -0.50 2.60 -1 0 -3 3.60 2.70 -1 0 -3 8.30 5.70 -1 0 -3 7.10 3.80 -1 0 -3 8.40 3.70 1 0 3 6.30 3.10 1 0 3 -0.10 2.40 1 0 3 -1.20 3.80 -2 0 -3 -1.70 3.40 -2 0 -3 5.10 3.70 -2 0 -3 1.50 3.00 2 0 3 -3.20 2.60 2 0 3 3.60 3.40 2 0 3 1.00 3.50 -3 0 -3 -0.90 3.90 -3 0 -3 -3.40 3.50 -3 0 -3 0.80 3.30 3 0 3 -5.50 2.90 3 0 3 2.40 3.60 -4 0 -3 1.20 4.40 -4 0 -3 -0.90 4.10 -4 0 -3 -2.30 4.30 4 0 3 0.20 3.70 -5 0 -3 4.30 4.10 -5 0 -3 -1.00 5.00 -5 0 -3 -0.20 5.00 5 0 3 2.40 5.10 5 0 3 3.30 4.60 -6 0 -3 3.40 5.90 -6 0 -3 2.20 5.90 -6 0 -3 -3.30 4.60 6 0 3 2.00 5.10 6 0 3 -10.60 12.20 6 0 3 -2.20 5.70 -7 0 -3 2.60 6.70 -7 0 -3 -4.80 6.30 7 0 3 9.50 8.50 7 0 3 -4.90 6.30 7 0 3 -3.90 12.70 7 0 -4 20.40 13.30 7 0 -4 17.70 4.60 7 0 -4 20.50 5.10 -7 0 4 34.70 8.80 -7 0 4 26.30 5.00 6 0 -4 48.70 5.50 6 0 -4 44.60 5.50 6 0 -4 42.90 12.80 -6 0 4 64.89 7.70 -6 0 4 67.99 9.70 5 0 -4 207.88 11.80 5 0 -4 204.28 11.80 5 0 -4 181.78 11.10 5 0 -4 192.58 20.20 -5 0 4 211.88 11.70 -5 0 4 207.08 15.10 -5 0 4 188.98 11.40 4 0 -4 182.28 10.70 4 0 -4 169.88 10.70 4 0 -4 185.88 10.70 4 0 -4 206.98 18.50 -4 0 4 201.48 10.80 -4 0 4 159.58 28.50 -4 0 4 180.28 14.00 -4 0 4 182.38 10.50 3 0 -4 27.20 3.40 3 0 -4 28.30 7.90 3 0 -4 24.50 3.40 3 0 -4 28.30 4.00 -3 0 4 20.90 6.30 -3 0 4 32.00 9.10 -3 0 4 27.40 4.10 -3 0 4 27.80 3.30 2 0 -4 6.50 3.60 2 0 -4 1.00 2.30 2 0 -4 0.40 6.00 2 0 -4 -0.90 2.50 -2 0 4 -0.90 2.20 -2 0 4 -1.50 6.40 -2 0 4 8.00 5.20 1 0 -4 39.20 4.00 1 0 -4 40.10 6.30 1 0 -4 40.10 3.90 -1 0 4 41.70 6.40 -1 0 4 37.80 3.70 -1 0 4 36.50 4.10 0 0 -4 87.59 6.70 0 0 -4 78.69 8.70 0 0 -4 87.99 6.60 0 0 -4 103.89 8.30 0 0 4 83.89 8.90 0 0 4 87.29 7.10 0 0 4 85.29 6.20 -1 0 -4 70.89 6.10 -1 0 -4 55.19 5.60 -1 0 -4 75.99 8.10 1 0 4 70.09 7.00 1 0 4 64.69 6.00 1 0 4 47.50 7.20 -2 0 -4 1516.45 80.69 -2 0 -4 1653.83 80.19 -2 0 -4 1701.53 80.19 2 0 4 1552.14 79.99 2 0 4 1607.24 80.89 2 0 4 1639.74 80.19 -3 0 -4 122.79 9.00 -3 0 -4 125.99 9.60 -3 0 -4 135.89 10.40 3 0 4 106.99 9.20 3 0 4 130.69 9.70 3 0 4 124.29 9.00 -4 0 -4 16.30 6.90 -4 0 -4 18.40 4.70 -4 0 -4 15.00 5.30 4 0 4 7.00 4.10 -5 0 -4 -5.70 5.30 -5 0 -4 -7.20 5.70 -5 0 -4 4.80 4.70 5 0 4 4.20 4.80 -6 0 -4 -7.70 6.30 -6 0 -4 -4.20 6.20 -6 0 -4 -4.50 5.20 6 0 4 -5.90 6.40 6 0 4 2.30 5.50 6 0 4 11.00 13.00 -7 0 -4 -10.50 7.30 -7 0 -4 -8.10 7.10 7 0 4 4.80 7.30 7 0 4 8.00 6.50 7 0 4 30.40 14.50 7 0 -5 -21.60 13.10 7 0 -5 1.90 4.10 7 0 -5 -3.40 4.60 -7 0 5 18.80 14.50 -7 0 5 3.60 4.30 6 0 -5 -6.10 4.00 6 0 -5 -16.90 11.60 6 0 -5 3.30 4.00 -6 0 5 -1.10 4.00 -6 0 5 -1.30 7.70 5 0 -5 -4.20 3.50 5 0 -5 1.00 3.20 5 0 -5 0.20 3.60 -5 0 5 5.40 4.20 -5 0 5 2.30 7.50 -5 0 5 -2.30 2.90 4 0 -5 8.90 3.60 4 0 -5 19.80 9.70 4 0 -5 3.80 3.40 4 0 -5 6.00 3.90 -4 0 5 -2.80 3.40 -4 0 5 5.60 7.10 -4 0 5 1.20 2.80 -4 0 5 16.50 11.30 3 0 -5 2.30 3.10 3 0 -5 -2.00 3.80 3 0 -5 -4.60 7.60 3 0 -5 -1.00 2.90 -3 0 5 -4.70 7.30 -3 0 5 -3.30 6.30 -3 0 5 0.80 2.70 2 0 -5 -2.40 2.90 2 0 -5 -2.00 2.70 2 0 -5 -8.90 6.50 2 0 -5 1.60 4.20 -2 0 5 -2.80 2.50 -2 0 5 -5.10 5.80 -2 0 5 -4.40 2.00 -2 0 5 -10.90 6.90 1 0 -5 -1.50 4.30 1 0 -5 -2.60 5.40 1 0 -5 -5.10 2.90 1 0 -5 -2.40 5.40 -1 0 5 -2.10 3.30 -1 0 5 -4.20 5.60 -1 0 5 -1.50 2.40 -1 0 5 6.00 6.90 0 0 -5 -3.40 3.30 0 0 -5 4.30 4.60 0 0 -5 -2.70 3.10 0 0 5 -4.80 2.50 0 0 5 -5.00 3.70 0 0 5 -0.40 5.40 0 0 5 2.40 7.10 -1 0 -5 1.80 4.60 -1 0 -5 -2.00 3.70 -1 0 -5 -0.50 3.20 1 0 5 -1.20 5.50 1 0 5 2.30 7.80 1 0 5 3.30 3.20 1 0 5 -4.60 6.00 -2 0 -5 13.60 5.40 -2 0 -5 1.00 3.60 -2 0 -5 1.80 4.20 2 0 5 9.80 3.70 2 0 5 13.80 4.90 2 0 5 -1.50 5.50 -3 0 -5 4.00 5.30 -3 0 -5 -0.80 4.50 -3 0 -5 -6.50 4.40 3 0 5 -2.00 5.40 3 0 5 -1.70 4.80 -4 0 -5 0.20 5.20 -4 0 -5 4.70 4.50 -4 0 -5 -3.20 5.90 4 0 5 -0.90 5.30 4 0 5 -1.80 4.30 -5 0 -5 -4.80 5.80 -5 0 -5 -1.80 5.00 -5 0 -5 -7.80 6.70 5 0 5 -0.80 5.10 -6 0 -5 -5.80 6.90 -6 0 -5 3.90 4.90 6 0 5 -22.00 13.10 6 0 5 4.10 6.00 6 0 5 -1.90 6.90 7 0 -6 12.00 5.20 7 0 -6 9.20 7.40 -7 0 6 20.10 5.00 -7 0 6 17.90 10.10 6 0 -6 8.70 3.50 6 0 -6 18.70 4.70 6 0 -6 15.80 4.80 6 0 -6 8.30 13.70 -6 0 6 20.20 4.70 -6 0 6 9.60 4.00 -6 0 6 41.10 17.00 -6 0 6 25.20 9.80 5 0 -6 50.49 5.50 5 0 -6 48.20 5.60 5 0 -6 22.40 12.50 5 0 -6 41.60 5.60 -5 0 6 38.90 11.90 4 0 -6 214.68 11.80 4 0 -6 157.88 19.10 4 0 -6 177.88 11.30 4 0 -6 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105.79 16.60 5 4 -1 111.19 7.30 5 4 -1 107.69 7.30 5 4 -1 98.99 8.50 5 4 -1 96.19 7.30 -5 -4 1 108.49 6.80 -5 -4 1 111.99 6.90 4 4 -1 48.80 6.00 4 4 -1 46.00 5.10 4 4 -1 54.29 4.50 4 4 -1 65.39 11.00 4 4 -1 47.50 4.30 -4 -4 1 48.40 4.00 -4 -4 1 58.29 4.10 3 4 -1 235.18 12.20 3 4 -1 241.08 13.20 3 4 -1 255.07 14.00 -3 -4 1 228.48 12.00 2 4 -1 77.29 6.00 2 4 -1 70.29 4.30 2 4 -1 90.49 4.40 1 4 -1 29.60 2.30 1 4 -1 28.60 2.40 1 4 -1 29.40 3.70 -1 -4 1 23.40 2.30 -1 -4 1 25.00 2.20 0 4 -1 231.38 13.80 0 4 -1 241.58 12.80 0 4 -1 254.57 12.80 0 -4 1 264.37 12.80 -1 4 -1 315.07 16.00 -1 4 -1 297.47 15.90 1 -4 1 309.57 15.90 1 -4 1 300.27 16.00 1 -4 1 312.07 17.40 -2 4 -1 -3.20 2.40 -2 4 -1 0.60 2.90 2 -4 1 9.90 5.20 2 -4 1 0.70 2.50 2 -4 1 1.60 2.90 -3 4 -1 82.49 10.90 -3 4 -1 87.69 7.10 -3 4 -1 86.89 6.60 3 -4 1 65.79 11.60 3 -4 1 79.49 6.80 3 -4 1 88.79 7.20 -4 4 -1 55.99 5.90 4 -4 1 66.59 6.30 4 -4 1 65.89 6.90 4 -4 1 71.09 11.20 -5 4 -1 26.80 5.40 5 -4 1 24.60 11.40 5 -4 1 27.70 5.40 5 -4 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13.10 4 -5 2 218.78 13.80 -5 5 -2 3.80 5.10 -5 5 -2 8.30 4.80 5 -5 2 1.70 7.20 5 -5 2 -0.50 11.50 5 -5 2 12.90 5.30 -6 5 -2 -1.90 5.80 -6 5 -2 -1.40 3.90 -6 5 -2 -7.60 4.80 6 -5 2 6.30 12.70 6 -5 2 -5.60 5.30 6 -5 2 0.00 5.30 -7 5 -2 -8.30 6.60 -7 5 -2 1.50 4.70 7 -5 2 -11.00 6.10 7 -5 2 -10.30 13.20 7 -5 2 3.40 6.40 7 5 -3 0.10 2.90 7 5 -3 12.20 12.20 7 5 -3 6.90 3.50 6 5 -3 26.20 11.70 6 5 -3 9.90 6.80 6 5 -3 20.10 4.30 5 5 -3 2.80 3.30 5 5 -3 -1.40 9.90 5 5 -3 -1.80 5.60 4 5 -3 2.40 5.50 4 5 -3 1.80 7.90 4 5 -3 5.80 3.10 3 5 -3 -6.00 3.00 3 5 -3 -3.30 4.30 3 5 -3 -4.80 6.10 2 5 -3 56.49 8.50 2 5 -3 49.30 7.10 1 5 -3 18.00 3.80 1 5 -3 16.60 5.20 1 5 -3 15.40 2.30 1 5 -3 15.80 2.40 -1 -5 3 15.20 2.00 -1 -5 3 13.90 2.20 0 5 -3 155.08 8.70 0 5 -3 157.28 8.70 0 5 -3 136.79 11.20 0 -5 3 141.29 8.60 -1 5 -3 -6.80 4.80 -1 5 -3 1.10 2.80 1 -5 3 0.50 2.50 1 -5 3 0.80 3.10 -2 5 -3 43.40 4.80 -2 5 -3 36.60 6.20 -2 5 -3 36.90 4.40 2 -5 3 41.20 7.60 2 -5 3 37.20 4.90 2 -5 3 38.10 4.40 -3 5 -3 7.60 4.80 -3 5 -3 6.00 4.20 -3 5 -3 9.70 3.90 3 -5 3 6.60 3.80 3 -5 3 7.10 4.50 3 -5 3 -1.20 7.10 -4 5 -3 19.70 5.30 -4 5 -3 20.10 5.30 -4 5 -3 27.50 9.60 4 -5 3 14.20 5.40 4 -5 3 17.80 4.70 4 -5 3 13.70 9.40 -5 5 -3 11.80 5.60 -5 5 -3 -0.70 4.80 -5 5 -3 3.80 4.80 5 -5 3 3.50 4.90 5 -5 3 -15.40 11.20 5 -5 3 7.80 5.80 -6 5 -3 4.20 4.10 -6 5 -3 -9.50 6.00 -6 5 -3 -6.20 7.10 6 -5 3 -5.30 13.20 6 -5 3 5.50 6.20 6 -5 3 5.30 5.60 7 -5 3 1.60 7.10 7 -5 3 -1.00 15.10 7 -5 3 -0.20 6.60 7 5 -4 3.90 12.30 7 5 -4 1.10 2.80 6 5 -4 27.00 12.40 6 5 -4 1.70 7.40 6 5 -4 15.30 5.80 5 5 -4 3.80 3.50 5 5 -4 16.80 10.20 5 5 -4 -6.60 6.10 4 5 -4 47.80 5.70 4 5 -4 51.49 8.20 4 5 -4 63.39 10.70 3 5 -4 63.49 8.30 3 5 -4 62.59 10.90 2 5 -4 18.20 5.20 2 5 -4 15.30 5.30 2 5 -4 11.80 2.20 2 5 -4 10.70 2.20 1 5 -4 277.97 14.70 1 5 -4 276.97 14.70 -1 -5 4 277.57 14.50 -1 -5 4 284.07 14.60 0 5 -4 211.98 12.10 0 5 -4 218.98 14.50 0 5 -4 233.08 12.20 0 -5 4 206.38 12.00 -1 5 -4 59.69 6.00 -1 5 -4 62.69 8.00 -1 5 -4 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6 8 10.60 11.20 -2 6 8 16.10 7.40 -2 6 8 14.10 6.30 -2 6 8 17.90 20.10 2 -6 -8 7.10 7.30 2 -6 -8 2.30 5.60 2 -6 -8 13.60 6.40 -3 6 8 18.40 11.10 -3 6 8 23.00 7.40 3 -6 -8 1.60 5.90 3 -6 -8 18.00 8.00 -4 6 8 8.20 11.00 -4 6 8 29.90 7.50 4 -6 -8 1.20 12.00 4 -6 -8 20.60 9.00 4 -6 -8 4.30 7.80 4 6 7 9.10 6.40 4 6 7 -5.80 8.00 4 6 7 -6.80 7.10 -4 -6 -7 -2.90 12.00 3 6 7 2.50 5.60 3 6 7 7.40 8.90 3 6 7 33.70 15.50 3 6 7 -6.10 6.30 -3 -6 -7 -6.80 5.60 -3 -6 -7 10.30 5.70 -3 -6 -7 -2.60 7.80 2 6 7 4.70 10.50 2 6 7 6.10 6.40 2 6 7 8.20 5.40 -2 -6 -7 2.20 6.90 -2 -6 -7 -2.90 5.20 -2 -6 -7 5.90 6.90 1 6 7 3.70 9.50 1 6 7 -11.20 5.80 1 6 7 2.40 4.80 1 6 7 -6.90 9.90 -1 -6 -7 -6.00 7.10 -1 -6 -7 -4.00 4.90 0 6 7 6.30 9.30 0 6 7 1.80 4.70 0 6 7 1.90 5.70 0 -6 -7 2.30 4.70 0 -6 -7 3.50 6.70 0 -6 -7 0.40 6.20 -1 6 7 0.50 4.60 -1 6 7 2.90 6.10 1 -6 -7 4.60 6.30 1 -6 -7 1.70 4.80 1 -6 -7 10.00 5.90 -2 6 7 13.90 5.30 -2 6 7 14.30 7.00 -2 6 7 7.30 9.50 2 -6 -7 15.30 6.10 2 -6 -7 15.00 8.80 2 -6 -7 12.90 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15 3 13.10 13.90 1 15 3 0.50 6.20 -1 -15 -3 11.30 6.00 0 15 3 12.00 5.80 0 15 3 12.10 12.30 0 15 3 24.50 8.80 0 -15 -3 23.60 6.70 -1 15 3 26.10 7.80 -1 15 3 38.00 9.80 -1 15 3 39.80 7.30 1 -15 -3 63.19 8.30 -2 15 3 9.20 6.30 -2 15 3 -1.20 8.60 -2 15 3 -0.80 6.60 2 -15 -3 16.90 7.10 -3 15 3 15.70 7.20 -3 15 3 7.90 8.60 3 -15 -3 8.00 6.70 3 15 2 2.40 8.60 3 15 2 0.60 4.90 2 15 2 -5.50 5.20 2 15 2 -1.40 8.10 2 15 2 -3.60 7.30 -2 -15 -2 2.20 5.40 1 15 2 -14.70 17.50 1 15 2 -1.10 4.80 1 15 2 -1.30 5.70 1 15 2 3.70 7.40 -1 -15 -2 7.00 5.40 0 15 2 0.10 7.40 0 15 2 -4.20 5.70 0 15 2 -0.50 5.10 0 -15 -2 11.30 5.60 -1 15 2 14.70 6.10 -1 15 2 8.80 7.40 1 -15 -2 6.80 6.00 -2 15 2 0.90 5.40 -2 15 2 8.30 7.70 -2 15 2 3.70 6.70 2 -15 -2 3.10 6.00 -3 15 2 -7.90 6.80 -3 15 2 0.30 7.80 -3 15 2 12.30 6.40 3 -15 -2 -6.50 7.90 3 15 1 27.60 6.00 3 15 1 25.30 14.00 -3 -15 -1 41.90 8.10 2 15 1 12.20 7.30 1 15 1 3.60 7.10 1 15 1 -19.50 21.90 1 15 1 -9.40 4.70 1 15 1 -3.30 4.30 -1 -15 -1 -1.90 4.60 0 15 1 3.90 4.60 0 15 1 2.10 7.10 0 15 1 -0.90 5.30 0 -15 -1 9.90 5.20 -1 15 1 23.90 5.90 -1 15 1 7.10 6.20 -1 15 1 13.40 7.70 1 -15 -1 14.60 6.00 -2 15 1 33.20 7.70 -2 15 1 56.69 9.70 -2 15 1 51.29 7.10 2 -15 -1 65.19 8.50 -3 15 1 36.30 22.70 -3 15 1 2.10 7.00 -3 15 1 18.60 6.40 -3 15 1 35.00 8.90 3 -15 -1 23.80 6.80 2 15 0 7.00 4.70 2 15 0 11.70 7.10 2 15 0 11.60 4.50 -2 -15 0 14.40 7.50 -2 -15 0 9.50 4.70 1 15 0 1.30 6.50 1 15 0 1.20 7.20 1 15 0 5.40 4.40 1 15 0 -29.70 16.20 -1 -15 0 -6.60 3.10 0 15 0 -1.80 5.00 0 15 0 0.40 6.30 0 15 0 -1.80 4.10 0 -15 0 -0.40 5.10 0 -15 0 -0.20 4.60 -1 15 0 -5.80 6.60 -1 15 0 0.30 4.70 -1 15 0 -0.10 5.30 -2 15 0 8.80 7.10 -2 15 0 8.50 6.70 -2 15 0 11.10 5.60 2 -15 0 8.00 5.90 -3 15 0 20.60 26.30 -3 15 0 -1.80 6.80 -3 15 0 1.40 5.90 -3 15 0 2.40 7.30 3 -15 0 -4.10 5.90 2 15 -1 47.20 5.80 2 15 -1 59.49 6.40 2 15 -1 54.89 9.10 -2 -15 1 60.99 5.80 -2 -15 1 42.20 5.10 1 15 -1 20.30 7.30 1 15 -1 19.70 5.00 1 15 -1 -1.40 16.00 1 15 -1 11.10 4.50 -1 -15 1 18.80 4.10 -1 -15 1 23.00 5.00 0 15 -1 8.60 4.50 0 15 -1 6.70 6.30 0 15 -1 3.20 5.00 0 -15 1 8.50 5.50 0 -15 1 -0.80 3.90 -1 15 -1 -7.00 5.20 -1 15 -1 -2.10 6.30 -1 15 -1 5.00 4.70 1 -15 1 -4.80 4.60 -2 15 -1 9.70 5.30 -2 15 -1 11.10 6.20 -2 15 -1 -1.30 16.70 -2 15 -1 4.50 6.90 2 -15 1 3.10 5.80 -3 15 -1 32.60 8.10 -3 15 -1 26.60 7.50 3 -15 1 37.00 7.40 2 15 -2 0.70 6.10 2 15 -2 7.10 4.30 2 15 -2 5.50 3.90 -2 -15 2 12.40 3.50 -2 -15 2 9.90 3.50 1 15 -2 9.80 4.10 1 15 -2 8.20 7.00 1 15 -2 4.40 4.50 -1 -15 2 11.80 4.60 -1 -15 2 14.20 3.70 0 15 -2 1.70 4.40 0 15 -2 -0.30 4.80 0 15 -2 -0.50 6.10 -1 15 -2 3.10 4.50 -1 15 -2 -2.20 5.10 -1 15 -2 4.10 6.70 1 -15 2 3.10 5.10 -2 15 -2 6.50 8.00 -2 15 -2 19.80 13.90 -2 15 -2 -3.10 5.80 -2 15 -2 -3.50 6.30 2 -15 2 0.70 5.80 -3 15 -2 0.90 7.90 -3 15 -2 -1.40 6.20 -3 15 -2 15.20 6.60 2 15 -3 50.49 13.20 1 15 -3 56.39 13.40 1 15 -3 38.70 5.50 1 15 -3 44.50 5.90 1 15 -3 12.10 17.50 -1 -15 3 50.99 5.40 -1 -15 3 39.50 4.50 0 15 -3 17.30 5.20 0 15 -3 19.20 9.20 0 15 -3 17.60 5.10 0 -15 3 19.00 5.20 -1 15 -3 29.40 11.20 -1 15 -3 10.90 5.60 1 -15 3 11.60 5.50 -2 15 -3 -6.90 5.10 -2 15 -3 -0.50 6.00 -2 15 -3 4.20 9.60 2 -15 3 -1.30 6.80 2 15 -4 -3.90 3.40 2 15 -4 -3.80 6.20 1 15 -4 9.20 7.30 -1 -15 4 8.30 3.80 -1 -15 4 6.20 4.10 0 15 -4 13.30 8.40 0 15 -4 9.20 6.10 0 15 -4 4.50 6.90 0 -15 4 2.60 6.00 -1 15 -4 -5.80 6.90 -1 15 -4 -3.20 4.90 1 -15 4 -5.90 4.00 0 16 3 6.40 8.60 0 16 3 2.10 5.50 0 16 3 -15.60 6.40 0 -16 -3 9.00 6.60 -1 16 3 -13.50 6.60 -1 16 3 1.10 8.20 -1 16 3 0.70 5.80 1 -16 -3 -6.20 6.40 1 16 2 0.20 7.60 1 16 2 -1.30 6.20 1 16 2 4.70 5.10 -1 -16 -2 16.00 6.10 0 16 2 -9.50 6.10 0 16 2 6.00 5.70 0 16 2 -2.60 7.90 0 -16 -2 -2.90 5.90 -1 16 2 -7.50 6.20 -1 16 2 5.10 6.20 -1 16 2 -10.60 10.40 1 -16 -2 12.20 6.20 -2 16 2 -4.10 11.60 -2 16 2 -8.60 6.80 -2 16 2 -0.10 5.90 2 -16 -2 8.70 6.40 2 16 1 21.20 9.80 2 16 1 26.00 8.80 2 16 1 19.30 5.30 -2 -16 -1 37.70 9.40 1 16 1 -0.20 18.60 1 16 1 6.60 5.60 1 16 1 10.50 6.70 1 16 1 -0.90 7.00 -1 -16 -1 17.20 5.80 0 16 1 4.60 6.10 0 -16 -1 3.60 5.70 -1 16 1 -0.10 6.30 -1 16 1 8.10 11.20 1 -16 -1 17.80 6.20 -2 16 1 -5.30 6.60 -2 16 1 -8.20 8.30 2 -16 -1 2.90 6.20 2 16 0 -1.80 7.30 -2 -16 0 -1.70 5.90 1 16 0 9.10 10.30 1 16 0 5.80 9.70 1 16 0 -4.20 9.90 1 16 0 -26.60 24.90 0 16 0 0.40 5.60 0 16 0 12.70 13.20 0 -16 0 20.10 5.90 -1 16 0 5.50 6.30 1 -16 0 7.60 8.50 -2 16 0 -2.80 6.30 -2 16 0 -2.30 6.60 -2 16 0 -9.30 12.30 2 -16 0 -3.30 5.80 2 16 -1 5.00 7.00 1 16 -1 8.80 5.30 1 16 -1 16.40 10.40 -1 -16 1 23.60 6.30 0 16 -1 -4.80 5.20 0 16 -1 12.10 12.30 0 -16 1 10.20 4.30 -1 16 -1 -4.40 5.70 -1 16 -1 8.20 5.90 1 -16 1 13.10 6.10 -2 16 -1 21.30 6.10 -2 16 -1 7.30 6.70 -2 16 -1 15.50 10.70 -2 16 -1 27.60 18.10 2 -16 1 19.50 6.70 2 16 -2 7.50 7.00 2 16 -2 3.90 4.50 -2 -16 2 6.70 4.50 1 16 -2 5.10 7.10 1 16 -2 6.50 5.40 1 16 -2 -6.50 4.40 -1 -16 2 4.80 4.40 0 16 -2 7.10 7.00 0 16 -2 -16.00 6.60 0 16 -2 7.30 4.90 0 -16 2 -1.40 6.40 -1 16 -2 8.20 5.90 -1 16 -2 6.80 7.20 -1 16 -2 10.30 5.30 1 -16 2 5.50 5.70 1 16 -3 -1.60 4.50 1 16 -3 1.60 4.20 -1 -16 3 10.10 4.20 0 16 -3 7.10 6.60 0 16 -3 -3.00 5.10 0 16 -3 -3.90 4.30 0 -16 3 3.40 5.50 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 95380 _shelx_res_file ; TITL AK-25 in P2(1)/c shelx.res created by SHELXL-2018/3 at 12:13:38 on 31-Jul-2023 CELL 0.71073 6.7445 13.4976 8.0105 90.000 94.421 90.000 ZERR 4.00 0.0015 0.0032 0.0020 0.000 0.007 0.000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N S O UNIT 24 32 8 4 4 MERG 2 EQIV $1 -x+1, -y+1, -z+1 HTAB N2 N1_$1 EQIV $2 -x+2, y-1/2, -z+1/2 HTAB N2 O1_$2 HTAB N2 N1_$1 HTAB N2 O1_$2 FMAP 2 PLAN 3 ACTA BOND $H CONF L.S. 13 TEMP 22.85 WGHT 0.061600 0.447400 FVAR 0.49079 C1 1 0.591993 0.730345 0.448592 11.00000 0.03492 0.03225 = 0.03932 -0.00106 0.00452 0.00055 C2 1 0.730184 0.584843 0.403613 11.00000 0.03482 0.02866 = 0.04395 0.00306 0.00627 0.00342 C3 1 0.758298 0.763642 0.376865 11.00000 0.03425 0.03078 = 0.03972 0.00089 0.00351 -0.00228 C4 1 0.427397 0.790486 0.508381 11.00000 0.04198 0.03196 = 0.06096 -0.00047 0.01051 0.00322 AFIX 137 H4A 2 0.356539 0.822440 0.414759 11.00000 -1.50000 H4B 2 0.480953 0.839710 0.585759 11.00000 -1.50000 H4C 2 0.338231 0.748209 0.563299 11.00000 -1.50000 AFIX 0 C5 1 0.834779 0.860506 0.339319 11.00000 0.04100 0.03510 = 0.04596 0.00659 0.00160 -0.00442 C6 1 0.726905 0.953849 0.378957 11.00000 0.06566 0.03133 = 0.07477 0.00544 0.01524 0.00120 AFIX 137 H6A 2 0.718170 0.958584 0.497742 11.00000 -1.50000 H6B 2 0.595477 0.952624 0.323674 11.00000 -1.50000 H6C 2 0.798079 1.010036 0.340806 11.00000 -1.50000 AFIX 0 N1 3 0.576067 0.629594 0.463110 11.00000 0.03182 0.02939 = 0.04761 0.00008 0.00934 -0.00066 N2 3 0.750528 0.486505 0.405063 11.00000 0.04498 0.02949 = 0.07817 0.00039 0.02632 0.00057 AFIX 93 H1A 2 0.661573 0.449933 0.445684 11.00000 -1.20000 H1B 2 0.852593 0.459698 0.365376 11.00000 -1.20000 AFIX 0 S1 4 0.904018 0.662536 0.324366 11.00000 0.03706 0.03408 = 0.05470 0.00346 0.01722 0.00017 O1 5 0.992518 0.865659 0.271270 11.00000 0.04739 0.04603 = 0.08002 0.01478 0.01822 -0.00835 HKLF 4 REM AK-25 in P2(1)/c REM wR2 = 0.1416, GooF = S = 1.041, Restrained GooF = 1.041 for all data REM R1 = 0.0496 for 940 Fo > 4sig(Fo) and 0.1025 for all 1492 data REM 93 parameters refined using 0 restraints END WGHT 0.0616 0.4474 REM Highest difference peak 0.287, deepest hole -0.275, 1-sigma level 0.063 Q1 1 0.8114 0.6194 0.3602 11.00000 0.05 0.29 Q2 1 0.8099 0.7191 0.3569 11.00000 0.05 0.28 Q3 1 0.3133 0.7616 0.4634 11.00000 0.05 0.22 ; _shelx_res_checksum 61994 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 0.5920(5) 0.7303(2) 0.4486(4) 0.0354(8) Uani d 1 . . C C2 0.7302(5) 0.5848(2) 0.4036(4) 0.0356(8) Uani d 1 . . C C3 0.7583(5) 0.7636(2) 0.3769(4) 0.0349(8) Uani d 1 . . C C4 0.4274(5) 0.7905(3) 0.5084(5) 0.0446(9) Uani d 1 . . H H4A 0.356539 0.822440 0.414759 0.067 Uiso calc 1 . . H H4B 0.480953 0.839710 0.585759 0.067 Uiso calc 1 . . H H4C 0.338231 0.748209 0.563299 0.067 Uiso calc 1 . . C C5 0.8348(5) 0.8605(3) 0.3393(4) 0.0408(9) Uani d 1 . . C C6 0.7269(6) 0.9538(3) 0.3790(5) 0.0567(11) Uani d 1 . . H H6A 0.718170 0.958584 0.497742 0.085 Uiso calc 1 . . H H6B 0.595477 0.952624 0.323674 0.085 Uiso calc 1 . . H H6C 0.798079 1.010036 0.340806 0.085 Uiso calc 1 . . N N1 0.5761(4) 0.62959(19) 0.4631(4) 0.0359(7) Uani d 1 . . N N2 0.7505(4) 0.4865(2) 0.4051(4) 0.0498(9) Uani d 1 . . H H1A 0.661573 0.449933 0.445684 0.060 Uiso calc 1 . . H H1B 0.852593 0.459698 0.365376 0.060 Uiso calc 1 . . S S1 0.90402(13) 0.66254(6) 0.32437(12) 0.0412(3) Uani d 1 . . O O1 0.9925(4) 0.8657(2) 0.2713(4) 0.0571(8) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.0349(18) 0.0323(17) 0.039(2) 0.0005(15) 0.0045(15) -0.0011(15) C2 0.0348(18) 0.0287(16) 0.044(2) 0.0034(14) 0.0063(15) 0.0031(15) C3 0.0343(18) 0.0308(17) 0.040(2) -0.0023(14) 0.0035(15) 0.0009(15) C4 0.042(2) 0.0320(18) 0.061(2) 0.0032(16) 0.0105(18) -0.0005(17) C5 0.0410(19) 0.0351(19) 0.046(2) -0.0044(15) 0.0016(17) 0.0066(15) C6 0.066(3) 0.0313(19) 0.075(3) 0.0012(19) 0.015(2) 0.0054(19) N1 0.0318(14) 0.0294(14) 0.0476(18) -0.0007(11) 0.0093(13) 0.0001(13) N2 0.0450(18) 0.0295(16) 0.078(2) 0.0006(13) 0.0263(17) 0.0004(15) S1 0.0371(5) 0.0341(5) 0.0547(6) 0.0002(4) 0.0172(4) 0.0035(4) O1 0.0474(16) 0.0460(16) 0.080(2) -0.0083(12) 0.0182(15) 0.0148(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' S S 0.1246 0.1234 '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' 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 C3 . . 115.6(3) ? N1 C1 C4 . . 116.8(3) ? C3 C1 C4 . . 127.6(3) ? N1 C2 N2 . . 122.3(3) ? N1 C2 S1 . . 115.4(2) ? N2 C2 S1 . . 122.3(2) ? C1 C3 C5 . . 134.3(3) ? C1 C3 S1 . . 109.7(2) ? C5 C3 S1 . . 116.0(2) ? C1 C4 H4A . . 109.5 ? C1 C4 H4B . . 109.5 ? H4A C4 H4B . . 109.5 ? C1 C4 H4C . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? O1 C5 C3 . . 118.5(3) ? O1 C5 C6 . . 119.6(3) ? C3 C5 C6 . . 121.9(3) ? 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 ? C2 N1 C1 . . 110.7(3) ? C2 N2 H1A . . 120.0 ? C2 N2 H1B . . 120.0 ? H1A N2 H1B . . 120.0 ? C2 S1 C3 . . 88.60(15) ? 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 . 1.370(4) ? C1 C3 . 1.375(4) ? C1 C4 . 1.484(5) ? C2 N1 . 1.322(4) ? C2 N2 . 1.334(4) ? C2 S1 . 1.730(3) ? C3 C5 . 1.446(5) ? C3 S1 . 1.752(3) ? C4 H4A . 0.9600 ? C4 H4B . 0.9600 ? C4 H4C . 0.9600 ? C5 O1 . 1.234(4) ? C5 C6 . 1.501(5) ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? N2 H1A . 0.8600 ? N2 H1B . 0.8600 ? 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 N2 H1A N1 3_666 0.86 2.11 2.963(4) 175 yes N2 H1B O1 2_745 0.86 2.02 2.835(4) 158 yes C4 H4B Cg1 4_565 0.96 2.89 3.603(4) 132 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 C1 C3 C5 . . . . -179.3(4) ? C4 C1 C3 C5 . . . . 2.0(7) ? N1 C1 C3 S1 . . . . 0.0(4) ? C4 C1 C3 S1 . . . . -178.7(3) ? C1 C3 C5 O1 . . . . -179.5(4) ? S1 C3 C5 O1 . . . . 1.3(5) ? C1 C3 C5 C6 . . . . -0.1(7) ? S1 C3 C5 C6 . . . . -179.4(3) ? N2 C2 N1 C1 . . . . 179.3(3) ? S1 C2 N1 C1 . . . . -0.5(4) ? C3 C1 N1 C2 . . . . 0.3(5) ? C4 C1 N1 C2 . . . . 179.2(3) ? N1 C2 S1 C3 . . . . 0.4(3) ? N2 C2 S1 C3 . . . . -179.4(3) ? C1 C3 S1 C2 . . . . -0.2(3) ? C5 C3 S1 C2 . . . . 179.2(3) ? _cod_database_fobs_code 2022853