#------------------------------------------------------------------------------ #$Date: 2025-06-26 03:35:22 +0100 (Thu, 26 Jun 2025) $ #$Revision: 300220 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023533.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_2023533 loop_ _publ_author_name 'Kinshakova, Ekaterina' 'Torambetov, Batirbay' 'Bharty, Manoj K.' 'Atashov, Aziz' 'Rasulov, Abdusamat' 'Kadirova, Shakhnoza' 'Gonnade, Rajesh G.' _publ_section_title ; Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole ; _journal_coeditor_code DX2067 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989025004980 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac 'C6 H5 N3 S3' _chemical_formula_moiety 'C6 H5 N3 S3' _chemical_formula_sum 'C6 H5 N3 S3' _chemical_formula_weight 215.31 _chemical_name_systematic ; 5-Methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole ; _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 _atom_sites_solution_primary direct _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 103.2720(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.6463(2) _cell_length_b 7.7151(2) _cell_length_c 11.1774(3) _cell_measurement_reflns_used 8027 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 28.7 _cell_measurement_theta_min 3.5 _cell_volume 893.56(4) _computing_cell_refinement ; SAINT V8.41 (Bruker, 2016) ; _computing_data_collection ; APEX2 (Bruker, 2016) ; _computing_data_reduction ; SAINT V8.41 (Bruker, 2016) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296.00 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0523 _diffrn_reflns_av_unetI/netI 0.0316 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 18027 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.742 _diffrn_reflns_theta_min 3.558 _exptl_absorpt_coefficient_mu 0.773 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Krause et al., 2015) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.600 _exptl_crystal_description block _exptl_crystal_F_000 440 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.504 _refine_diff_density_min -0.479 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 110 _refine_ls_number_reflns 2296 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0407 _refine_ls_R_factor_gt 0.0335 _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^)+(0.0307P)^2^+0.4384P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0807 _refine_ls_wR_factor_ref 0.0876 _reflns_number_gt 1988 _reflns_number_total 2296 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dx2067.cif _cod_data_source_block I _cod_database_code 2023533 _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 0.906 _shelx_estimated_absorpt_t_max 0.955 _shelx_hkl_file ; 2 0 0 2403.96 167.58 3 0 0 1345.57 93.89 3 0 0 1355.06 94.49 3 0 0 1430.56 93.69 -3 0 0 1238.18 93.79 4 0 0 4366.86 292.17 4 0 0 4059.69 291.77 4 0 0 4168.68 292.87 5 0 0 6143.69 408.76 5 0 0 5585.74 407.26 6 0 0 2699.33 199.48 -6 0 0 2858.71 199.38 6 0 0 3155.48 200.98 6 0 0 2721.43 199.08 7 0 0 2106.19 147.39 -7 0 0 2087.69 147.09 7 0 0 2090.39 146.69 8 0 0 15.90 4.50 -8 0 0 2.80 1.80 8 0 0 5.30 2.00 8 0 0 4.80 2.60 8 0 0 10.10 2.20 9 0 0 20.00 4.40 9 0 0 20.20 3.70 9 0 0 21.60 3.50 9 0 0 15.30 4.90 -9 0 0 18.70 3.70 10 0 0 402.06 31.30 10 0 0 394.16 33.20 10 0 0 417.66 30.20 10 0 0 408.16 30.70 11 0 0 874.91 64.49 11 0 0 864.81 63.19 -11 0 0 914.31 64.09 11 0 0 919.21 64.19 11 0 0 869.51 66.99 11 0 0 851.01 64.69 12 0 0 44.30 7.10 12 0 0 55.29 9.30 12 0 0 35.10 6.40 12 0 0 38.30 5.20 13 0 0 21.80 7.80 13 0 0 22.10 5.10 13 0 0 24.80 5.20 14 0 0 163.28 19.30 14 0 0 168.08 16.10 0 -1 0 0.00 0.40 0 -1 0 0.00 0.30 0 -1 0 0.10 0.30 0 -1 0 0.30 0.40 0 -1 0 0.20 0.40 0 1 0 0.30 0.50 0 1 0 0.40 0.40 0 1 0 0.80 0.50 0 1 0 -0.60 0.40 0 1 0 0.20 0.40 0 1 0 0.30 0.50 3 -1 0 683.13 45.60 3 -1 0 623.34 45.30 3 -1 0 723.43 46.20 3 -1 0 618.14 45.30 -3 1 0 560.54 45.00 -3 1 0 629.34 45.30 -3 1 0 590.54 45.40 3 1 0 703.23 44.70 3 1 0 671.93 44.90 -3 1 0 580.84 45.90 4 -1 0 4811.42 330.57 4 -1 0 4444.06 329.47 4 -1 0 5079.89 329.97 4 -1 0 4480.95 329.47 4 1 0 4867.41 329.87 -5 -1 0 148.29 11.10 5 -1 0 152.88 12.90 5 -1 0 152.48 12.10 5 -1 0 159.28 12.10 5 -1 0 147.49 11.70 -5 1 0 144.49 11.50 5 1 0 146.69 11.20 -5 1 0 151.98 11.90 5 1 0 135.19 10.70 -5 1 0 137.89 11.00 6 -1 0 96.29 8.90 -6 -1 0 105.39 8.20 6 -1 0 97.19 8.60 6 -1 0 102.49 8.60 -6 1 0 99.69 7.80 6 1 0 99.29 7.70 -6 1 0 96.89 8.80 6 1 0 97.29 9.20 6 1 0 99.39 8.30 7 -1 0 3036.10 227.68 7 -1 0 3089.19 227.28 7 -1 0 3560.74 229.58 -7 -1 0 3313.57 226.78 7 -1 0 3119.09 227.18 7 1 0 3209.68 228.28 -7 1 0 3252.77 227.58 -7 1 0 3336.27 226.08 7 1 0 3333.27 227.08 7 1 0 3259.57 226.28 8 -1 0 740.53 57.29 -8 -1 0 806.52 56.79 8 -1 0 905.71 60.19 8 -1 0 780.42 57.19 8 -1 0 749.42 57.79 8 -1 0 794.42 57.99 8 1 0 820.32 58.89 8 1 0 781.92 56.19 -8 1 0 783.12 57.59 8 1 0 821.22 56.79 8 1 0 801.62 57.19 -8 1 0 783.62 55.49 9 -1 0 35.40 5.90 -9 -1 0 34.20 4.50 9 -1 0 28.20 6.20 9 -1 0 35.00 6.00 9 -1 0 26.40 4.70 9 -1 0 30.60 4.60 9 1 0 23.30 5.80 9 1 0 28.80 4.70 9 1 0 26.60 3.30 9 1 0 32.20 4.00 -9 1 0 30.40 4.80 10 -1 0 271.67 24.00 -10 -1 0 290.67 22.70 10 -1 0 302.17 23.10 10 -1 0 278.47 25.80 10 -1 0 336.27 24.00 10 -1 0 277.97 24.10 -10 1 0 306.97 23.70 10 1 0 295.67 22.00 10 1 0 294.27 23.20 10 1 0 314.87 25.70 10 1 0 308.17 22.70 11 -1 0 162.38 15.20 11 -1 0 142.69 13.70 11 -1 0 171.18 15.30 11 -1 0 165.88 17.30 11 1 0 158.48 16.00 11 1 0 160.78 13.60 11 1 0 184.98 13.80 11 1 0 148.09 14.10 12 -1 0 581.54 43.20 12 -1 0 569.04 44.60 12 -1 0 561.34 44.60 12 -1 0 628.34 47.70 12 1 0 532.05 41.10 12 1 0 590.94 41.30 12 1 0 629.24 43.90 12 1 0 601.34 43.50 12 1 0 570.34 43.00 13 -1 0 39.90 8.00 13 -1 0 51.29 10.60 13 1 0 42.00 6.60 13 1 0 31.80 8.40 13 1 0 39.50 6.70 -2 -2 0 570.64 42.20 2 -2 0 604.04 42.90 2 -2 0 601.04 42.90 2 -2 0 574.84 43.20 -2 -2 0 576.34 42.60 2 -2 0 614.44 42.90 2 2 0 695.33 42.00 -2 2 0 525.45 42.70 2 2 0 643.14 42.30 -2 2 0 560.24 43.10 -2 2 0 538.25 42.90 2 2 0 559.34 42.50 2 2 0 676.83 42.00 -2 2 0 610.84 42.90 3 -2 0 6928.61 482.25 4 -2 0 5354.86 373.56 4 -2 0 5387.16 373.66 4 -2 0 5883.51 374.16 4 -2 0 5843.22 374.16 -4 2 0 5121.69 373.36 -4 2 0 5546.74 373.86 -4 2 0 4708.93 374.16 -4 2 0 5068.39 373.16 5 -2 0 245.78 17.60 5 -2 0 191.38 15.70 5 -2 0 218.48 16.50 5 -2 0 206.38 16.00 5 -2 0 221.48 16.60 5 2 0 211.68 14.90 5 2 0 187.58 14.60 5 2 0 191.68 14.40 -5 2 0 189.18 15.90 -5 2 0 190.28 15.70 -5 2 0 188.18 15.30 5 2 0 197.88 15.50 6 -2 0 1315.17 94.59 6 -2 0 1541.35 96.59 6 -2 0 1273.17 94.39 -6 2 0 1298.57 94.29 -6 2 0 1277.77 94.69 6 2 0 1401.66 93.59 6 2 0 1399.56 94.59 6 2 0 1237.78 92.69 6 2 0 1282.17 92.79 7 -2 0 215.78 17.10 7 -2 0 198.38 17.40 7 -2 0 195.68 17.30 7 -2 0 223.58 19.10 7 -2 0 194.68 16.70 7 2 0 204.88 15.10 7 2 0 211.08 16.00 7 2 0 209.68 15.10 -7 2 0 209.58 17.20 7 2 0 229.08 17.30 -7 2 0 216.78 17.70 8 -2 0 1549.64 115.29 8 -2 0 1737.33 118.09 8 -2 0 1607.44 115.69 8 -2 0 1562.44 116.09 8 -2 0 1534.65 116.09 8 2 0 1705.63 116.19 8 2 0 1655.83 113.39 8 2 0 1589.44 113.39 8 2 0 1685.93 114.59 -8 2 0 1652.63 115.89 9 -2 0 141.69 14.30 9 -2 0 171.68 14.30 9 -2 0 175.38 16.70 9 -2 0 157.58 14.70 9 2 0 159.38 12.00 -9 2 0 158.58 12.10 9 2 0 156.88 11.40 -9 2 0 143.99 13.80 9 2 0 159.58 12.90 9 2 0 164.48 14.60 9 2 0 150.78 11.40 10 -2 0 246.08 19.60 10 -2 0 214.58 20.20 10 -2 0 284.47 23.30 10 -2 0 218.68 20.10 10 2 0 246.18 20.90 10 2 0 236.98 18.00 -10 2 0 232.18 17.30 10 2 0 250.37 18.90 11 -2 0 340.77 27.90 11 -2 0 336.47 27.70 11 -2 0 309.57 29.10 11 2 0 344.47 24.90 11 2 0 315.07 27.70 12 -2 0 73.99 13.10 12 2 0 70.89 8.30 12 2 0 92.69 8.20 12 2 0 75.59 11.30 13 -2 0 51.49 9.20 13 -2 0 45.10 8.80 13 -2 0 45.90 10.40 13 2 0 54.79 9.50 13 2 0 46.90 6.80 13 2 0 46.90 6.70 0 -3 0 0.10 1.00 0 -3 0 -0.40 1.20 0 -3 0 0.10 1.40 0 -3 0 -0.70 0.80 0 -3 0 1.40 1.10 0 -3 0 0.40 1.30 0 3 0 -1.70 1.10 0 3 0 -1.10 0.80 0 3 0 1.80 1.30 0 3 0 -0.90 1.10 -1 -3 0 231.48 19.90 1 -3 0 251.77 19.90 -1 -3 0 271.57 19.20 1 -3 0 320.57 20.60 1 -3 0 255.87 19.80 1 -3 0 259.97 20.20 1 -3 0 248.08 20.10 -1 -3 0 249.38 19.20 -1 -3 0 260.87 19.60 -1 -3 0 272.37 19.50 1 -3 0 273.07 20.10 -1 3 0 259.97 20.20 -1 3 0 270.67 20.20 1 3 0 247.48 19.70 1 3 0 259.07 19.20 1 3 0 268.07 19.60 -1 3 0 288.67 20.10 -1 3 0 300.97 20.20 -1 3 0 255.57 19.90 1 3 0 246.58 19.70 -1 3 0 251.67 20.10 1 3 0 290.37 19.60 1 3 0 247.98 20.00 2 -3 0 1568.94 119.69 2 -3 0 1753.12 120.29 -2 -3 0 1750.22 119.19 2 -3 0 1642.94 120.09 2 -3 0 1783.92 120.29 2 -3 0 1563.74 119.69 -2 3 0 1565.74 119.79 -2 3 0 1602.54 119.89 2 3 0 1938.71 119.29 2 3 0 1718.53 119.09 2 3 0 1663.33 119.29 -2 3 0 2010.50 120.09 -2 3 0 1719.83 120.09 -2 3 0 1561.74 119.89 2 3 0 1733.73 118.59 2 3 0 1639.64 119.59 -3 -3 0 7.40 1.50 3 -3 0 8.20 2.50 3 -3 0 5.00 1.90 3 -3 0 7.20 2.30 3 -3 0 11.30 3.20 3 -3 0 6.70 2.50 -3 3 0 5.90 2.00 -3 3 0 5.50 1.90 3 3 0 5.30 1.00 -3 3 0 8.40 2.20 3 3 0 6.30 1.50 3 3 0 7.40 1.60 3 3 0 5.60 1.10 3 3 0 7.80 2.30 -3 3 0 5.00 2.20 4 -3 0 4689.73 315.67 4 -3 0 4266.27 316.37 4 -3 0 5131.39 316.37 4 -3 0 4632.24 315.57 -4 -3 0 4524.25 314.07 4 -3 0 5220.28 316.57 4 3 0 4251.87 314.77 4 3 0 4340.47 313.97 -4 3 0 4431.06 316.27 -4 3 0 4373.56 315.37 4 3 0 4396.96 314.07 -4 3 0 4447.65 315.77 4 3 0 4342.37 313.57 -4 3 0 4264.17 315.27 5 -3 0 291.97 21.50 5 -3 0 308.67 22.30 5 -3 0 251.57 22.20 5 -3 0 299.87 22.30 5 -3 0 288.07 21.60 -5 3 0 249.88 20.90 -5 3 0 261.57 21.50 5 3 0 275.47 19.70 5 3 0 249.18 20.20 -5 3 0 262.47 22.20 5 3 0 274.97 20.20 5 3 0 272.77 19.90 -5 3 0 274.37 22.10 6 -3 0 698.43 45.10 6 -3 0 560.34 42.70 6 -3 0 610.74 43.60 6 -3 0 639.04 43.70 6 3 0 580.84 41.80 -6 3 0 545.25 42.40 6 3 0 584.14 41.20 -6 3 0 525.95 42.00 6 3 0 538.85 40.70 6 3 0 552.64 41.20 7 -3 0 90.59 10.00 7 -3 0 91.49 10.20 7 -3 0 86.39 10.10 7 -3 0 107.29 11.30 7 -3 0 79.49 9.00 -7 3 0 103.39 9.30 7 3 0 90.59 6.80 -7 3 0 90.89 8.50 7 3 0 89.19 7.60 -7 3 0 92.09 9.40 7 3 0 95.59 8.60 7 3 0 82.79 7.10 8 -3 0 904.51 76.39 8 -3 0 1012.80 76.69 8 -3 0 1266.07 79.29 8 -3 0 1058.09 76.09 8 3 0 957.80 72.99 8 3 0 1060.49 75.59 8 3 0 1086.89 74.49 -8 3 0 1139.29 75.29 -8 3 0 1026.80 75.69 9 -3 0 198.08 18.70 9 -3 0 238.88 21.20 9 -3 0 201.98 19.00 9 3 0 213.68 15.50 9 3 0 216.88 16.70 -9 3 0 219.98 17.10 10 -3 0 644.04 50.69 10 -3 0 641.24 50.89 10 -3 0 737.83 53.29 -10 3 0 661.33 48.00 10 3 0 643.94 47.00 10 3 0 694.43 50.09 10 3 0 659.63 48.10 11 -3 0 912.41 60.79 11 -3 0 703.53 57.29 11 -3 0 706.83 57.39 -11 3 0 785.22 53.59 11 3 0 673.53 53.99 11 3 0 774.82 56.59 12 -3 0 3.60 4.20 12 -3 0 3.60 4.30 12 -3 0 4.80 5.60 12 3 0 2.40 2.40 -12 3 0 4.20 1.80 12 3 0 5.10 4.10 13 -3 0 34.50 8.10 13 -3 0 23.50 6.90 13 3 0 30.20 7.00 0 -4 0 904.71 66.89 0 -4 0 937.21 66.89 0 -4 0 919.91 66.59 0 -4 0 928.41 66.59 0 -4 0 878.11 67.09 0 4 0 970.00 66.89 0 4 0 889.31 66.49 0 4 0 964.60 67.19 0 4 0 937.21 67.39 0 4 0 928.71 67.19 0 4 0 1034.00 66.89 -1 -4 0 188.78 14.40 1 -4 0 175.58 15.60 1 -4 0 179.28 15.10 1 -4 0 168.78 15.20 1 -4 0 188.18 15.30 -1 -4 0 192.98 14.50 1 -4 0 176.98 15.60 -1 -4 0 186.88 14.80 -1 -4 0 187.48 15.00 1 4 0 196.68 15.30 -1 4 0 230.08 15.80 1 4 0 199.98 15.40 -1 4 0 182.28 15.20 1 4 0 206.78 15.10 1 4 0 210.08 15.80 -1 4 0 203.68 15.50 -1 4 0 173.58 15.50 1 4 0 171.38 14.40 -1 4 0 187.08 15.70 -1 4 0 179.98 15.50 1 4 0 212.38 15.20 2 -4 0 11.80 3.20 -2 -4 0 15.90 2.20 -2 -4 0 12.70 1.90 -2 -4 0 16.90 2.80 -2 -4 0 15.40 2.00 2 -4 0 14.00 3.10 2 -4 0 12.70 3.30 2 -4 0 13.80 3.70 2 -4 0 16.50 3.80 2 4 0 12.40 2.70 2 4 0 13.30 2.80 -2 4 0 14.20 3.60 2 4 0 14.20 2.10 -2 4 0 16.30 3.50 -2 4 0 16.20 3.70 2 4 0 16.60 3.40 2 4 0 14.80 2.70 2 4 0 13.10 2.90 -2 4 0 11.60 2.90 -2 4 0 18.10 3.80 3 -4 0 404.86 31.30 3 -4 0 444.06 30.80 3 -4 0 392.06 31.10 -3 -4 0 421.16 29.60 3 -4 0 390.76 30.50 -3 4 0 386.06 30.70 3 4 0 434.16 30.50 3 4 0 399.86 29.60 3 4 0 413.36 29.60 -3 4 0 383.56 30.90 -3 4 0 385.16 30.60 3 4 0 390.66 28.60 3 4 0 418.36 29.30 3 4 0 389.76 29.80 4 -4 0 92.19 8.60 4 -4 0 80.99 8.70 4 -4 0 66.89 7.10 4 -4 0 68.29 9.00 4 -4 0 63.99 7.30 -4 4 0 62.29 7.10 -4 4 0 62.79 7.20 4 4 0 70.09 6.00 -4 4 0 68.49 7.40 -4 4 0 70.39 9.10 4 4 0 60.19 5.20 4 4 0 64.99 6.70 4 4 0 63.99 6.00 4 4 0 64.79 5.60 4 4 0 63.09 6.30 5 -4 0 2649.14 166.48 5 -4 0 2657.73 166.58 5 -4 0 2354.66 165.38 5 -4 0 2336.17 165.38 5 -4 0 2165.48 166.08 -5 -4 0 2373.16 163.28 5 4 0 2419.86 164.08 -5 4 0 2146.79 164.88 5 4 0 2352.56 163.48 -5 4 0 2176.08 164.88 5 4 0 2281.87 164.28 5 4 0 2278.87 162.98 5 4 0 2292.97 162.98 5 4 0 2382.26 163.18 5 4 0 2330.07 163.08 -5 4 0 2340.07 166.38 -5 4 0 2272.77 165.48 6 -4 0 66.99 7.70 6 -4 0 68.69 9.50 6 -4 0 79.39 10.60 6 -4 0 62.79 9.30 6 -4 0 85.59 9.50 6 4 0 76.19 6.10 6 4 0 72.09 6.00 -6 4 0 65.29 7.30 6 4 0 70.69 5.70 -6 4 0 75.89 8.30 6 4 0 71.39 6.30 6 4 0 78.29 7.00 -6 4 0 72.29 8.00 6 4 0 65.59 5.50 6 4 0 67.79 6.20 7 -4 0 280.27 22.50 7 -4 0 246.98 22.70 7 -4 0 277.27 22.40 7 4 0 247.58 18.40 -7 4 0 261.27 21.00 7 4 0 275.37 19.20 -7 4 0 261.57 20.60 7 4 0 242.18 18.90 7 4 0 252.67 19.30 7 4 0 230.38 18.00 7 4 0 259.17 19.30 8 -4 0 93.99 13.80 8 -4 0 121.89 12.60 8 -4 0 140.99 13.40 8 4 0 114.89 9.40 8 4 0 115.09 10.10 -8 4 0 103.29 10.50 8 4 0 110.09 9.50 -8 4 0 109.29 11.10 9 -4 0 411.86 36.50 9 -4 0 422.76 35.60 9 -4 0 403.16 35.10 -9 4 0 451.25 34.30 -9 4 0 423.36 34.10 9 4 0 443.66 31.20 9 4 0 474.05 33.50 9 4 0 463.75 32.30 10 -4 0 347.77 29.80 10 -4 0 379.76 30.50 10 -4 0 340.27 31.00 -10 4 0 342.27 28.50 10 4 0 361.06 26.40 10 4 0 359.46 25.30 11 -4 0 6.90 5.10 11 -4 0 41.30 9.00 11 -4 0 23.50 6.90 11 4 0 27.30 5.60 11 4 0 27.00 2.90 -11 4 0 22.10 5.00 11 4 0 40.60 4.30 12 -4 0 2.60 4.50 12 -4 0 -8.10 3.60 12 -4 0 2.00 5.10 12 4 0 -3.70 2.00 12 4 0 -2.10 3.90 0 -5 0 2.70 1.90 0 -5 0 2.80 1.70 0 -5 0 0.40 1.60 0 -5 0 1.60 2.00 0 -5 0 2.00 2.20 0 5 0 -0.40 1.50 0 5 0 3.40 2.10 0 5 0 4.20 2.30 0 5 0 3.60 2.10 0 5 0 2.60 1.60 0 5 0 1.70 1.90 1 -5 0 102.79 9.80 1 -5 0 92.19 9.40 -1 -5 0 108.69 9.50 1 -5 0 96.89 10.30 1 -5 0 107.39 10.30 1 -5 0 105.99 9.60 -1 -5 0 101.99 8.90 -1 -5 0 108.19 9.40 -1 -5 0 102.19 8.80 -1 5 0 85.89 9.30 -1 5 0 108.49 11.10 1 5 0 102.69 8.80 -1 5 0 104.59 10.10 1 5 0 103.09 9.70 -1 5 0 119.59 10.00 1 5 0 108.99 9.40 1 5 0 99.39 9.90 1 5 0 98.39 9.90 -1 5 0 92.39 10.00 -1 5 0 101.59 9.80 2 -5 0 489.25 39.10 -2 -5 0 564.04 38.80 2 -5 0 470.45 39.60 -2 -5 0 584.34 37.90 2 -5 0 539.35 39.70 -2 -5 0 515.15 37.60 2 -5 0 536.65 40.00 2 -5 0 504.75 40.40 -2 -5 0 545.15 37.60 2 5 0 520.95 37.70 -2 5 0 511.95 39.50 2 5 0 521.85 38.70 2 5 0 510.35 38.50 -2 5 0 520.05 40.90 2 5 0 512.65 39.00 -2 5 0 607.74 39.80 2 5 0 499.55 39.00 2 5 0 524.25 39.50 -2 5 0 505.15 39.80 3 -5 0 567.94 39.40 3 -5 0 504.45 39.60 3 -5 0 512.05 39.60 3 -5 0 477.15 39.40 -3 -5 0 530.55 38.00 3 -5 0 498.45 38.90 -3 5 0 493.45 39.20 3 5 0 490.35 38.70 3 5 0 530.65 37.80 3 5 0 501.45 36.60 -3 5 0 631.84 39.60 3 5 0 506.15 38.20 -3 5 0 525.85 39.30 3 5 0 500.15 38.30 3 5 0 531.45 38.00 -3 5 0 499.65 39.20 4 -5 0 14.30 4.70 4 -5 0 11.00 4.80 4 -5 0 20.20 4.40 4 -5 0 12.00 4.00 -4 -5 0 18.00 3.00 4 -5 0 16.60 5.10 4 5 0 17.00 3.60 4 5 0 19.20 3.60 4 5 0 19.40 3.40 -4 5 0 14.50 4.30 -4 5 0 13.40 3.80 -4 5 0 9.10 3.60 4 5 0 14.10 2.80 4 5 0 13.80 3.60 -4 5 0 9.30 3.80 -5 -5 0 106.39 8.90 5 -5 0 129.39 12.70 5 -5 0 106.09 11.80 5 -5 0 106.99 11.70 5 5 0 111.79 9.20 5 5 0 108.29 9.20 -5 5 0 96.69 10.40 5 5 0 97.09 9.80 -5 5 0 96.99 10.40 5 5 0 104.09 8.90 5 5 0 106.99 9.70 6 -5 0 4.90 4.00 6 -5 0 3.10 4.60 6 -5 0 9.20 4.70 -6 5 0 6.00 2.80 6 5 0 5.90 1.60 6 5 0 7.90 3.10 6 5 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333.87 26.00 0 -6 0 314.97 25.30 0 -6 0 314.67 25.80 0 6 0 324.47 25.40 0 6 0 291.07 26.10 0 6 0 383.46 26.30 0 6 0 299.57 26.00 0 6 0 405.36 26.60 1 -6 0 3.20 2.60 -1 -6 0 6.60 2.50 -1 -6 0 7.50 2.50 1 -6 0 3.00 2.90 -1 -6 0 4.00 2.90 1 -6 0 3.80 2.60 -1 -6 0 6.40 3.00 1 -6 0 7.00 3.50 1 -6 0 2.80 3.00 -1 6 0 3.30 3.20 1 6 0 3.60 3.00 1 6 0 1.00 2.90 -1 6 0 3.30 2.60 -1 6 0 5.20 2.80 1 6 0 6.70 2.40 1 6 0 5.60 2.70 -1 6 0 8.00 3.90 1 6 0 6.70 3.10 2 -6 0 260.97 21.30 2 -6 0 236.38 21.50 -2 -6 0 241.98 19.20 2 -6 0 234.28 21.40 2 -6 0 243.98 20.60 -2 -6 0 242.88 20.30 -2 -6 0 266.57 19.30 -2 -6 0 265.97 19.00 2 6 0 255.27 20.80 -2 6 0 252.77 21.20 2 6 0 256.77 19.10 2 6 0 241.18 20.70 2 6 0 258.07 20.30 -2 6 0 263.67 21.10 2 6 0 249.38 21.20 2 6 0 271.57 20.50 -3 -6 0 133.59 11.10 3 -6 0 121.29 12.50 3 -6 0 114.59 12.50 3 -6 0 113.19 12.80 3 6 0 131.99 11.10 3 6 0 130.69 11.10 3 6 0 114.29 11.30 -3 6 0 111.39 12.20 3 6 0 109.69 11.40 -3 6 0 142.59 12.60 3 6 0 121.29 12.10 -4 -6 0 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4 -9 8.50 4.50 6 4 9 2.60 3.70 -6 4 -9 6.50 4.20 7 -4 9 38.20 8.00 7 -4 9 27.20 10.00 -7 4 -9 40.10 7.70 7 4 9 41.90 8.60 -7 4 -9 42.20 7.50 7 4 9 39.50 5.90 11 -5 -9 21.90 7.20 11 -5 -9 42.80 8.70 -11 -5 9 24.60 6.50 -11 5 9 26.40 5.80 11 5 -9 23.00 6.40 11 5 -9 29.50 6.10 -10 -5 9 41.00 7.80 10 5 -9 48.40 7.90 9 -5 -9 -2.20 4.20 9 -5 -9 6.00 5.30 -9 -5 9 -1.00 3.50 9 5 -9 4.10 3.40 9 5 -9 1.10 3.30 -8 -5 9 82.29 11.80 8 -5 -9 73.69 12.90 8 -5 -9 89.69 13.50 -8 -5 9 80.59 8.50 8 5 -9 85.59 10.00 8 5 -9 95.19 10.60 7 -5 -9 247.88 23.40 -7 -5 9 228.58 18.80 -7 -5 9 236.28 21.50 7 -5 -9 215.48 21.70 7 5 -9 226.98 20.60 7 5 -9 267.17 21.60 -6 -5 9 83.39 7.90 6 -5 -9 83.29 12.00 -6 -5 9 90.99 9.80 -6 -5 9 74.09 8.90 -6 -5 9 87.19 7.50 6 -5 -9 92.09 13.50 -6 -5 9 86.29 11.90 6 5 -9 78.29 11.00 6 5 -9 96.39 12.40 -5 -5 9 39.20 7.60 -5 -5 9 50.79 6.40 -5 -5 9 32.60 5.60 5 -5 -9 52.39 8.90 -5 -5 9 51.79 6.50 5 -5 -9 46.60 8.30 -5 -5 9 36.60 6.00 5 5 -9 57.79 9.10 5 5 -9 40.60 7.40 4 -5 -9 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-14 1.00 4.20 -1 0 -14 -5.80 4.80 1 0 14 0.00 3.90 -1 0 -14 2.50 4.60 -2 0 -14 15.40 5.10 -2 0 -14 -2.60 5.30 2 0 14 10.30 5.70 -8 -1 14 88.89 10.10 -8 -1 14 90.09 15.30 8 -1 -14 122.79 16.20 8 -1 -14 64.79 13.80 8 1 -14 102.69 13.90 -8 1 14 74.79 11.80 8 1 -14 84.09 13.50 -8 1 14 90.69 11.40 7 -1 -14 67.49 11.80 -7 -1 14 68.19 10.60 7 -1 -14 68.39 10.80 7 -1 -14 70.49 12.10 7 1 -14 93.49 19.70 -7 1 14 87.99 11.50 7 1 -14 92.29 12.60 -6 -1 14 34.40 7.70 -6 -1 14 16.00 4.90 -6 1 14 31.70 9.20 -6 1 14 16.20 5.50 6 1 -14 19.60 7.40 5 -1 -14 77.89 12.80 -5 -1 14 77.39 12.20 -5 -1 14 73.49 10.10 5 -1 -14 62.19 10.00 -5 1 14 80.59 11.80 -5 1 14 80.99 11.40 5 1 -14 66.79 11.30 5 1 -14 79.09 12.70 -4 -1 14 83.69 12.60 -4 -1 14 62.49 9.50 4 -1 -14 68.39 11.40 4 -1 -14 53.99 9.40 4 1 -14 67.99 11.70 -4 1 14 72.59 10.50 -4 1 14 83.79 12.20 4 1 -14 80.19 11.80 -3 -1 14 4.10 4.00 -3 -1 14 10.80 5.30 3 -1 -14 12.00 4.70 3 -1 -14 11.00 5.40 -3 1 14 14.20 5.30 3 1 -14 13.50 4.50 -3 1 14 2.50 4.60 3 1 -14 11.30 6.10 -2 -1 14 264.97 23.10 2 -1 -14 233.78 22.00 2 -1 -14 231.78 23.40 -2 -1 14 281.97 24.00 2 1 -14 249.38 23.70 2 1 -14 232.58 22.30 -2 1 14 265.67 23.50 -2 1 14 242.98 22.70 -1 -1 14 14.60 6.20 1 -1 -14 5.20 3.80 -1 -1 14 -1.10 3.60 1 -1 -14 16.00 4.90 -1 1 14 8.90 4.80 -1 1 14 9.80 4.60 1 1 -14 5.40 3.60 1 1 -14 8.80 5.60 0 -1 -14 0.80 3.90 0 -1 14 8.90 4.70 0 -1 14 6.60 4.50 0 -1 -14 6.90 4.20 0 1 -14 3.70 4.10 0 1 14 -2.00 4.10 0 1 -14 -7.30 5.10 0 1 14 9.00 5.50 -1 -1 -14 13.90 4.50 -1 -1 -14 10.70 6.10 -1 1 -14 23.10 5.50 1 1 14 5.70 4.70 1 1 14 12.40 5.60 -1 1 -14 19.10 6.50 -2 -1 -14 60.09 9.00 2 -1 14 50.59 10.40 2 -1 14 63.29 12.40 -2 1 -14 77.79 10.50 2 1 14 56.39 9.90 -2 1 -14 49.60 14.40 7 -2 -14 8.90 5.90 -7 -2 14 7.50 4.40 7 -2 -14 5.80 5.40 -7 -2 14 10.00 5.40 -7 2 14 9.00 4.70 7 2 -14 4.40 5.80 -7 2 14 0.50 4.60 7 2 -14 2.60 4.80 -6 -2 14 77.99 10.10 6 -2 -14 66.39 12.70 6 -2 -14 45.10 10.00 6 2 -14 72.59 11.30 -6 2 14 78.19 12.00 -6 2 14 67.29 10.00 -5 -2 14 74.99 10.60 -5 2 14 105.69 11.70 4 -2 -14 30.70 7.20 4 -2 -14 25.30 7.20 -4 -2 14 34.90 8.90 -4 -2 14 31.20 6.60 4 2 -14 34.30 11.20 4 2 -14 36.00 7.60 -4 2 14 24.40 7.10 3 -2 -14 48.30 9.90 -3 -2 14 63.19 13.00 -3 -2 14 66.39 9.70 3 -2 -14 67.69 9.90 3 2 -14 66.19 12.80 3 2 -14 59.79 10.20 -3 2 14 56.69 10.10 -3 2 14 74.49 11.20 -2 -2 14 4.90 4.20 -2 -2 14 8.20 5.70 2 -2 -14 2.20 3.60 2 -2 -14 15.10 5.60 -2 2 14 6.30 4.60 2 2 -14 4.30 3.60 -2 2 14 5.60 5.00 1 -2 -14 11.70 5.10 1 -2 -14 10.80 5.20 -1 -2 14 14.90 5.50 1 2 -14 5.60 4.20 -1 2 14 8.60 4.20 -1 2 14 14.20 6.40 0 -2 14 32.90 7.60 0 -2 -14 40.00 7.90 0 -2 -14 37.70 8.70 0 -2 14 40.50 11.00 0 2 -14 35.60 7.40 0 2 14 19.10 7.20 1 -2 14 2.00 4.70 1 -2 14 1.80 4.50 -1 -2 -14 5.00 4.90 -1 -2 -14 3.40 4.70 -1 2 -14 9.70 4.70 1 2 14 3.60 4.80 -1 2 -14 3.80 5.10 6 -3 -14 97.89 14.40 -6 -3 14 76.59 13.30 -6 -3 14 65.89 10.60 6 -3 -14 89.29 14.20 -6 3 14 113.89 14.40 6 3 -14 84.49 12.70 6 3 -14 98.69 14.30 -5 -3 14 199.18 17.70 5 -3 -14 182.88 19.40 -5 -3 14 188.98 19.60 -5 3 14 226.58 20.00 5 3 -14 162.38 18.80 5 3 -14 159.98 18.30 4 -3 -14 -5.60 8.20 -4 -3 14 6.50 4.20 -4 -3 14 -4.90 4.20 4 3 -14 24.40 6.60 -4 3 14 6.40 4.80 4 3 -14 -6.50 4.70 -4 3 14 11.60 5.10 -3 -3 14 35.80 6.60 -3 -3 14 25.10 7.30 3 3 -14 24.40 7.90 -3 3 14 33.60 7.90 -3 3 14 28.60 7.10 3 3 -14 38.80 8.60 2 -3 -14 -5.60 4.20 -2 -3 14 -1.40 4.30 -2 -3 14 2.70 5.80 2 -3 -14 9.70 4.50 -2 3 14 5.20 5.40 2 3 -14 -7.40 5.00 -1 -3 14 77.39 13.20 1 -3 -14 97.29 10.80 -1 -3 14 86.99 12.70 1 3 -14 80.09 12.10 -1 3 14 79.29 12.10 -1 3 14 84.99 12.70 0 -3 14 10.90 5.70 0 -3 -14 2.00 4.00 0 -3 -14 6.30 5.00 0 -3 14 -1.80 4.10 0 3 -14 -4.70 4.60 0 3 14 7.40 4.20 0 3 14 -2.50 3.50 5 0 -15 -3.60 5.20 5 0 -15 3.30 4.10 4 0 -15 -1.40 3.30 -4 0 15 0.20 4.70 -4 0 15 -4.50 4.10 4 0 -15 -5.50 4.80 -3 0 15 4.40 4.30 3 0 -15 -3.00 5.00 3 0 -15 -2.90 5.20 -3 0 15 -7.00 3.40 2 0 -15 3.10 5.70 -2 0 15 -0.40 4.50 4 -1 -15 9.10 4.60 4 -1 -15 4.40 6.10 -4 -1 15 10.10 5.10 -4 -1 15 21.30 5.90 4 1 -15 7.50 5.70 -4 1 15 11.50 5.70 4 1 -15 1.40 4.60 -4 1 15 10.50 6.00 -3 -1 15 30.10 7.50 -3 -1 15 27.80 6.80 3 -1 -15 24.70 8.70 3 1 -15 25.70 6.60 3 1 -15 32.10 8.50 -3 1 15 23.50 7.50 -3 1 15 27.70 7.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 94464 _shelx_res_file ; TITL mo_L3_0m_a.res in P2(1)/c l3.res created by SHELXL-2016/6 at 00:05:10 on 26-May-2025 REM Old TITL mo_L3_0m in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.177, Rweak 0.005, Alpha 0.018, Orientation as input REM Formula found by SHELXT: C8 N S3 CELL 0.71073 10.6463 7.7151 11.1774 90 103.272 90 ZERR 4 0.0002 0.0002 0.0003 0 0.001 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H N S UNIT 24 20 12 12 EQIV $1 1+X,+Y,+Z EQIV $2 1-X,-Y,1-Z L.S. 10 PLAN 1 SIZE 0.13 0.1 0.06 TEMP 22.85 HTAB C5 N3_$2 HTAB C4 N2_$1 CONF BOND $H LIST 4 MORE -1 fmap 2 acta OMIT -2 2 2 OMIT 0 3 1 OMIT 2 0 0 OMIT 2 2 0 OMIT 2 2 1 REM REM REM WGHT 0.030700 0.438400 FVAR 1.23325 S1 4 0.184392 0.247658 0.469382 11.00000 0.03200 0.06771 = 0.04522 -0.01397 0.01673 -0.00771 S2 4 0.347373 0.415607 0.711205 11.00000 0.03570 0.06011 = 0.04507 -0.01428 0.01261 -0.00303 S3 4 0.612540 0.459597 0.672928 11.00000 0.03711 0.05893 = 0.07504 -0.01858 0.01650 -0.01296 N1 3 0.102969 0.350641 0.654461 11.00000 0.03456 0.09113 = 0.04523 -0.01158 0.01638 -0.00271 N2 3 -0.005297 0.295800 0.568248 11.00000 0.03118 0.09913 = 0.05018 -0.01039 0.01603 -0.00524 N3 3 0.467841 0.211672 0.572365 11.00000 0.03722 0.05572 = 0.05913 -0.01440 0.01746 -0.00674 C1 1 0.207079 0.333954 0.614878 11.00000 0.03359 0.04554 = 0.03824 0.00041 0.01279 0.00050 C2 1 0.021697 0.241675 0.468123 11.00000 0.03126 0.06000 = 0.04563 -0.00053 0.01313 -0.00362 C3 1 0.470494 0.345202 0.642666 11.00000 0.02915 0.04209 = 0.03542 0.00230 0.00576 0.00003 C4 1 0.673265 0.316492 0.584521 11.00000 0.03194 0.05705 = 0.05068 0.00582 0.01313 0.00235 AFIX 43 H4 2 0.756109 0.320593 0.570753 11.00000 -1.20000 AFIX 0 C5 1 0.584471 0.197946 0.538092 11.00000 0.03869 0.05677 = 0.05123 -0.00542 0.01626 0.00354 AFIX 43 H5 2 0.599905 0.110958 0.485673 11.00000 -1.20000 AFIX 0 C6 1 -0.078130 0.178264 0.360889 11.00000 0.03765 0.09256 = 0.05086 -0.01007 0.00872 -0.01083 AFIX 137 H6A 2 -0.089445 0.261709 0.295572 11.00000 -1.50000 H6B 2 -0.158370 0.162416 0.384862 11.00000 -1.50000 H6C 2 -0.050886 0.069815 0.333151 11.00000 -1.50000 AFIX 0 HKLF 4 REM mo_L3_0m_a.res in P2(1)/c REM R1 = 0.0335 for 1988 Fo > 4sig(Fo) and 0.0407 for all 2296 data REM 110 parameters refined using 0 restraints END WGHT 0.0307 0.4384 REM Highest difference peak 0.504, deepest hole -0.479, 1-sigma level 0.049 Q1 1 0.6191 0.3896 0.7236 11.00000 0.05 0.50 ; _shelx_res_checksum 13506 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 S S1 0.18439(4) 0.24766(7) 0.46938(4) 0.04704(14) Uani d 1 . . S S2 0.34737(4) 0.41561(7) 0.71120(4) 0.04642(14) Uani d 1 . . S S3 0.61254(5) 0.45960(7) 0.67293(6) 0.05644(16) Uani d 1 . . N N1 0.10297(15) 0.3506(3) 0.65446(15) 0.0558(4) Uani d 1 . . N N2 -0.00530(15) 0.2958(3) 0.56825(16) 0.0591(5) Uani d 1 . . N N3 0.46784(15) 0.2117(2) 0.57237(16) 0.0497(4) Uani d 1 . . C C1 0.20708(15) 0.3340(2) 0.61488(15) 0.0384(3) Uani d 1 . . C C2 0.02170(17) 0.2417(3) 0.46812(17) 0.0449(4) Uani d 1 . . C C3 0.47049(15) 0.3452(2) 0.64267(14) 0.0358(3) Uani d 1 . . C C4 0.67326(17) 0.3165(3) 0.58452(17) 0.0460(4) Uani d 1 . . H H4 0.756109 0.320593 0.570753 0.055 Uiso calc 1 . . C C5 0.58447(17) 0.1979(3) 0.53809(18) 0.0479(4) Uani d 1 . . H H5 0.599905 0.110958 0.485673 0.058 Uiso calc 1 . . C C6 -0.07813(19) 0.1783(4) 0.3609(2) 0.0606(6) Uani d 1 . . H H6A -0.089445 0.261709 0.295572 0.091 Uiso calc 1 . . H H6B -0.158370 0.162416 0.384862 0.091 Uiso calc 1 . . H H6C -0.050886 0.069815 0.333151 0.091 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 0.0320(2) 0.0677(3) 0.0452(2) -0.00771(18) 0.01673(17) -0.0140(2) S2 0.0357(2) 0.0601(3) 0.0451(2) -0.00303(18) 0.01261(17) -0.0143(2) S3 0.0371(2) 0.0589(3) 0.0750(4) -0.0130(2) 0.0165(2) -0.0186(3) N1 0.0346(7) 0.0911(13) 0.0452(8) -0.0027(8) 0.0164(6) -0.0116(9) N2 0.0312(7) 0.0991(14) 0.0502(9) -0.0052(8) 0.0160(7) -0.0104(9) N3 0.0372(7) 0.0557(9) 0.0591(9) -0.0067(7) 0.0175(7) -0.0144(8) C1 0.0336(7) 0.0455(9) 0.0382(8) 0.0005(6) 0.0128(6) 0.0004(7) C2 0.0313(8) 0.0600(11) 0.0456(9) -0.0036(7) 0.0131(7) -0.0005(8) C3 0.0292(7) 0.0421(8) 0.0354(7) 0.0000(6) 0.0058(6) 0.0023(6) C4 0.0319(8) 0.0571(11) 0.0507(10) 0.0024(7) 0.0131(7) 0.0058(8) C5 0.0387(9) 0.0568(11) 0.0512(10) 0.0035(8) 0.0163(8) -0.0054(8) C6 0.0377(9) 0.0926(17) 0.0509(11) -0.0108(10) 0.0087(8) -0.0101(11) 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' 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 C1 S1 C2 . . 86.62(8) ? C1 S2 C3 . . 103.82(8) ? C4 S3 C3 . . 89.25(9) ? C1 N1 N2 . . 111.92(15) ? C2 N2 N1 . . 112.76(15) ? C3 N3 C5 . . 109.47(15) ? S1 C1 S2 . . 129.53(9) ? N1 C1 S1 . . 114.64(13) ? N1 C1 S2 . . 115.66(14) ? N2 C2 S1 . . 114.04(14) ? N2 C2 C6 . . 123.05(17) ? C6 C2 S1 . . 122.91(14) ? S3 C3 S2 . . 117.96(10) ? N3 C3 S2 . . 126.86(13) ? N3 C3 S3 . . 115.16(12) ? S3 C4 H4 . . 125.0 ? C5 C4 S3 . . 109.93(13) ? C5 C4 H4 . . 125.0 ? N3 C5 H5 . . 121.9 ? C4 C5 N3 . . 116.16(17) ? C4 C5 H5 . . 121.9 ? C2 C6 H6A . . 109.5 ? C2 C6 H6B . . 109.5 ? C2 C6 H6C . . 109.5 ? H6A C6 H6B . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? 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 C1 . 1.7222(17) ? S1 C2 . 1.7295(17) ? S2 C1 . 1.7460(17) ? S2 C3 . 1.7496(16) ? S3 C3 . 1.7162(16) ? S3 C4 . 1.705(2) ? N1 N2 . 1.388(2) ? N1 C1 . 1.291(2) ? N2 C2 . 1.287(2) ? N3 C3 . 1.292(2) ? N3 C5 . 1.385(2) ? C2 C6 . 1.490(3) ? C4 H4 . 0.9300 ? C4 C5 . 1.332(3) ? C5 H5 . 0.9300 ? C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? 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 C4 H4 N2 1_655 0.93 2.55 3.472(2) 169 C5 H5 N3 3_656 0.93 2.63 3.392(3) 139 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 S3 C4 C5 N3 . . . . -1.7(2) ? N1 N2 C2 S1 . . . . 1.3(3) ? N1 N2 C2 C6 . . . . -179.1(2) ? N2 N1 C1 S1 . . . . -0.7(2) ? N2 N1 C1 S2 . . . . 174.98(15) ? C1 S1 C2 N2 . . . . -1.35(17) ? C1 S1 C2 C6 . . . . 179.1(2) ? C1 S2 C3 S3 . . . . 156.31(10) ? C1 S2 C3 N3 . . . . -25.35(18) ? C1 N1 N2 C2 . . . . -0.4(3) ? C2 S1 C1 S2 . . . . -173.80(14) ? C2 S1 C1 N1 . . . . 1.12(17) ? C3 S2 C1 S1 . . . . -13.37(15) ? C3 S2 C1 N1 . . . . 171.75(15) ? C3 S3 C4 C5 . . . . 1.02(15) ? C3 N3 C5 C4 . . . . 1.6(3) ? C4 S3 C3 S2 . . . . 178.37(11) ? C4 S3 C3 N3 . . . . -0.16(15) ? C5 N3 C3 S2 . . . . -179.10(14) ? C5 N3 C3 S3 . . . . -0.7(2) ?