#------------------------------------------------------------------------------ #$Date: 2022-07-23 05:08:08 +0100 (Sat, 23 Jul 2022) $ #$Revision: 276898 $ #$URL: svn://www.crystallography.net/cod/cif/2/24/41/2244128.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_2244128 loop_ _publ_author_name 'Pirimova, Mehribon' 'Torambetov, Batirbay' 'Kadirova, Shakhnoza' 'Ziyaev, Abdukhakim' 'Gonnade, Rajesh G.' 'Ashurov, Jamshid' _publ_section_title ; Synthesis, crystal structure and Hirshfeld surface analysis of a zinc(II) coordination polymer of 5-phenyl-1,3,4-oxadiazole-2-thiolate ; _journal_coeditor_code DJ2049 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first ; ; _journal_paper_doi 10.1107/S2056989022006922 _journal_volume 78 _journal_year 2022 _chemical_formula_iupac '[Zn (C8 H5 N2 O S)2]' _chemical_formula_moiety 'C16 H10 N4 O2 S2 Zn' _chemical_formula_sum 'C16 H10 N4 O2 S2 Zn' _chemical_formula_weight 419.79 _chemical_name_systematic 'catena-Poly[zinc(II)-bis(\m~2~-5-phenyl-1,3,4-oxadiazole-2-thiolato)-\k^2^N^3^:S;\k^2^S: N^3^]' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 98.3100(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.4223(3) _cell_length_b 11.3260(2) _cell_length_c 7.40190(10) _cell_measurement_reflns_used 5128 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 71.1040 _cell_measurement_theta_min 4.3710 _cell_volume 1694.11(5) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2020) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2020) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2020) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014/5 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, single source at home/near, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0279 _diffrn_reflns_av_unetI/netI 0.0196 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 7033 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.475 _diffrn_reflns_theta_min 4.376 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 4.480 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.09895 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2020) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.646 _exptl_crystal_description block _exptl_crystal_F_000 848 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.260 _refine_diff_density_min -0.334 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 134 _refine_ls_number_reflns 1634 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.0256 _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^)+(0.0425P)^2^+0.6399P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0720 _refine_ls_wR_factor_ref 0.0728 _reflns_number_gt 1536 _reflns_number_total 1634 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file dj2049sup1.cif _cod_data_source_block I _cod_database_code 2244128 _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 ; 0 0 -1 0.41 0.24 0 0 -1 0.54 0.22 0 0 -1 0.27 0.22 0 0 -1 0.26 0.25 0 0 -1 0.21 0.12 0 0 -1 0.22 0.16 0 0 1 0.62 0.24 0 0 -1 1.06 0.37 0 0 -2 343.49 9.15 0 0 -2 368.19 8.14 0 0 -2 350.31 7.77 0 0 2 362.74 8.59 0 0 -3 0.71 0.50 0 0 -3 0.13 0.50 0 0 -4 1978.07 41.00 0 0 -4 1934.77 40.84 0 0 -5 2.81 1.39 0 0 -5 0.19 0.74 0 0 -5 -0.24 0.61 0 0 -5 0.28 1.01 0 0 -5 1.01 0.81 0 0 -6 152.55 9.20 0 0 -6 144.36 9.81 0 0 -6 142.99 8.29 0 0 -6 134.89 9.42 0 0 -7 -0.48 0.87 0 0 -8 167.07 7.61 0 2 0 1435.86 25.78 0 2 0 1460.52 27.63 0 2 -1 1590.31 31.15 0 2 -1 1608.02 29.50 0 2 -1 1710.89 29.60 0 -2 -1 1625.55 30.19 0 2 1 1591.07 30.88 0 -2 -2 2457.50 45.49 0 2 -2 2490.87 45.20 0 -2 -2 2436.48 44.61 0 2 -2 2429.75 45.93 0 2 -2 2430.29 43.79 0 2 2 2355.81 45.94 0 2 -2 2472.63 45.38 0 2 -2 2467.82 44.94 0 2 -2 2428.19 44.91 0 -2 -3 577.78 15.88 0 2 -3 574.67 15.06 0 2 -3 567.02 15.40 0 2 -3 566.90 15.47 0 -2 -3 556.86 14.78 0 -2 -3 572.05 14.56 0 2 3 545.73 15.62 0 2 -3 553.73 15.00 0 -2 -4 274.18 11.39 0 2 -4 264.43 10.66 0 2 -4 272.46 10.64 0 2 -4 275.54 11.16 0 -2 -5 817.44 20.91 0 -2 -5 797.74 21.95 0 -2 -5 773.95 20.62 0 2 -5 854.30 22.06 0 2 -5 889.80 23.50 0 -2 -5 826.87 24.54 0 2 -5 785.94 21.41 0 2 -5 792.02 20.50 0 2 -5 839.18 23.68 0 2 -5 857.16 23.50 0 -2 -6 380.55 13.64 0 -2 -6 395.52 16.76 0 -2 -6 386.53 13.76 0 2 -6 395.28 13.32 0 2 -6 383.92 14.41 0 -2 -6 369.70 16.28 0 -2 -6 364.01 12.95 0 2 -6 387.71 13.75 0 2 -6 435.50 15.08 0 2 -7 96.13 6.34 0 -2 -7 90.69 6.19 0 -2 -8 1.85 0.90 0 2 -8 0.72 0.76 0 -2 -8 1.08 0.86 0 4 0 370.76 11.61 0 4 0 406.73 11.15 0 4 -1 1057.05 22.55 0 4 -1 1046.51 24.76 0 4 1 1059.71 23.25 0 4 1 1061.96 24.13 0 4 2 295.74 10.92 0 -4 -2 276.80 10.18 0 4 -2 272.97 9.27 0 -4 -3 212.25 8.81 0 4 3 238.25 10.70 0 4 -3 211.25 9.28 0 4 -3 221.56 10.18 0 -4 -3 211.67 9.38 0 -4 -4 180.73 8.00 0 -4 -4 159.48 9.07 0 4 -4 155.82 8.84 0 4 -4 167.26 7.85 0 -4 -5 14.95 2.55 0 4 -5 20.17 2.51 0 4 -5 15.24 2.38 0 4 -5 14.41 2.96 0 -4 -5 12.10 2.83 0 -4 -5 17.79 2.94 0 4 -5 14.45 2.69 0 4 -6 4.37 1.44 0 4 -6 4.28 1.57 0 4 -6 2.93 1.31 0 4 -6 5.39 1.60 0 -4 -6 1.68 1.14 0 -4 -6 2.30 1.28 0 -4 -7 78.74 5.52 0 -4 -7 69.68 5.38 0 4 -7 75.10 5.37 0 4 -7 76.50 6.03 0 4 -7 81.14 5.90 0 4 -8 9.55 1.61 0 -4 -8 8.15 1.58 0 4 -8 6.82 1.65 0 -4 -8 7.40 1.39 0 6 0 21.17 3.13 0 6 0 21.88 2.66 0 6 0 20.46 2.72 0 6 1 34.52 4.07 0 6 -1 21.15 2.67 0 6 -2 559.62 19.60 0 -6 -2 532.37 19.51 0 6 -2 533.60 17.03 0 6 -3 3.82 1.72 0 6 -3 2.42 1.09 0 -6 -3 2.01 1.28 0 -6 -3 2.38 1.31 0 -6 -3 1.96 1.29 0 6 -3 4.31 1.83 0 6 -4 172.84 9.20 0 6 -4 178.48 9.00 0 -6 -4 165.46 11.03 0 -6 -4 172.17 10.15 0 6 -4 193.76 11.55 0 6 -4 148.19 10.62 0 -6 -4 177.59 10.91 0 6 -5 35.48 4.36 0 -6 -5 38.12 3.87 0 6 -5 40.57 4.38 0 -6 -5 36.13 3.82 0 -6 -5 41.60 5.46 0 6 -5 43.21 4.65 0 6 -5 39.20 3.87 0 6 -6 191.25 10.71 0 6 -6 213.57 9.48 0 -6 -6 214.78 9.67 0 -6 -6 213.54 11.78 0 -6 -6 214.17 9.59 0 -6 -7 0.88 0.86 0 -6 -7 0.18 0.72 0 6 -7 0.68 0.71 0 6 -7 0.26 0.81 0 6 -8 45.34 2.78 0 -6 -8 40.96 2.66 0 -6 -8 38.78 2.66 0 8 0 445.08 15.99 0 8 0 426.66 13.40 0 8 -1 83.59 7.95 0 8 1 86.34 7.10 0 8 1 70.68 5.42 0 -8 -1 66.37 6.20 0 8 1 77.29 4.88 0 8 1 83.05 6.41 0 8 -1 73.72 5.98 0 8 -1 68.10 4.95 0 8 2 151.47 10.83 0 8 2 144.31 9.14 0 8 2 122.46 8.00 0 -8 -2 97.66 8.23 0 8 -2 108.68 9.32 0 8 -2 128.33 8.59 0 8 -3 89.86 8.63 0 -8 -3 69.86 6.82 0 8 -3 91.30 8.09 0 -8 -3 80.29 7.91 0 -8 -3 79.12 7.20 0 8 3 98.62 9.11 0 8 -4 293.17 13.29 0 -8 -4 290.44 14.69 0 -8 -4 316.68 16.18 0 8 -4 333.42 17.16 0 -8 -5 61.65 6.80 0 8 -5 48.10 5.07 0 8 -6 3.19 1.33 0 8 -6 6.27 1.44 0 -8 -6 3.41 1.62 0 8 -6 4.98 1.64 0 8 7 -0.11 0.43 0 8 -7 0.15 0.64 0 8 -7 0.10 0.53 0 -8 -7 0.72 0.54 0 10 0 600.78 18.36 0 -10 0 599.97 20.52 0 10 1 75.56 5.52 0 10 -1 76.07 5.79 0 -10 -1 72.15 6.32 0 10 -1 85.78 6.76 0 -10 -2 231.11 11.55 0 -10 2 229.73 12.23 0 10 -3 76.64 6.40 0 -10 -3 76.64 6.62 0 -10 -3 79.60 6.29 0 -10 -4 41.97 4.47 0 10 -4 31.31 3.97 0 -10 -4 36.84 4.59 0 -10 -5 29.30 3.51 0 10 -5 34.81 3.72 0 10 6 65.42 3.86 0 10 -6 65.61 3.81 0 10 -6 74.60 4.25 0 -12 0 1.93 1.36 0 12 0 3.42 1.64 0 12 -1 92.17 6.79 0 12 1 95.67 6.36 0 -12 1 89.21 7.02 0 -12 -1 75.86 5.89 0 12 -2 198.91 9.87 0 12 2 170.85 7.90 0 -12 -2 175.12 8.94 0 -12 2 193.17 10.01 0 12 -3 38.11 4.10 0 -12 -3 29.56 3.19 0 -12 -3 38.23 3.88 0 -12 -4 1.11 0.76 0 12 -4 1.31 0.80 0 -12 4 0.68 0.65 1 -1 -9 11.99 1.58 1 1 -9 10.62 1.51 1 1 -8 43.97 3.85 1 -1 -8 46.39 3.94 1 1 -7 0.24 0.88 1 -1 -7 -0.23 0.72 1 -1 -6 208.69 11.88 1 1 -6 226.17 12.14 1 1 -6 215.98 11.78 1 -1 -6 224.09 12.19 1 -1 -6 214.55 9.62 1 1 -6 219.51 10.43 1 -1 -6 198.70 9.16 1 1 -5 384.15 14.75 1 -1 -5 400.52 12.85 1 -1 -5 416.23 13.48 1 1 -5 400.07 15.03 1 -1 -5 384.05 14.97 1 1 -5 399.95 14.25 1 -1 -5 366.20 12.39 1 1 -5 393.98 13.25 1 -1 -5 378.18 13.70 1 -1 -4 551.84 16.86 1 1 -4 589.43 16.81 1 1 -4 570.73 16.52 1 1 -3 32.89 2.91 1 1 -3 32.18 2.74 1 1 -3 33.61 2.87 1 -1 -3 34.73 3.03 1 -1 -3 33.59 2.77 1 1 -3 36.15 2.70 1 1 -2 9737.34 161.84 1 1 -2 9579.07 163.81 1 1 -2 9705.87 163.22 1 1 -2 9502.42 163.21 1 1 -2 9448.46 162.21 1 1 -2 9385.72 163.49 1 1 -2 9675.29 164.04 -1 1 2 9396.16 164.02 1 -1 -2 9823.26 163.87 1 -1 -2 9999.00 164.28 1 1 -2 9649.17 163.97 1 1 -1 16.09 1.10 1 -1 -1 15.77 1.22 1 1 -1 14.80 1.20 1 1 -1 16.58 1.20 1 1 -1 15.85 1.13 1 1 -1 15.76 1.33 -1 1 1 16.64 1.37 -1 1 1 15.30 0.69 -1 1 0 6448.25 100.83 1 1 0 5485.49 95.76 -1 1 0 5734.14 96.82 1 1 0 6533.23 103.03 -1 1 -1 385.26 8.31 -1 1 -1 366.90 7.35 -1 1 -1 393.19 8.56 -1 -1 -1 372.87 8.41 1 1 1 374.16 8.62 -1 1 -1 361.54 7.87 -1 -1 -1 376.02 8.34 -1 1 -1 378.85 8.45 -1 1 -1 369.99 8.82 -1 -1 -2 1712.15 31.50 -1 1 -2 1653.80 32.26 1 1 2 1641.31 31.95 -1 1 -2 1649.74 30.71 -1 1 -2 1672.32 31.73 -1 -1 -2 1705.74 32.29 -1 -1 -2 1701.54 31.13 -1 1 -2 1637.56 31.83 -1 1 -2 1715.01 31.86 -1 1 -3 100.53 5.15 -1 -1 -3 112.33 5.71 -1 1 -3 102.63 5.23 -1 1 -3 109.16 5.66 -1 1 -3 102.23 4.45 -1 1 -3 104.62 5.26 -1 1 -4 579.17 16.84 -1 1 -4 565.55 16.83 -1 -1 -4 596.01 17.49 -1 1 -5 233.45 10.77 -1 -1 -5 241.65 11.52 -1 1 -5 232.75 8.68 -1 1 -5 228.13 10.70 -1 -1 -5 233.71 9.27 -1 -1 -5 260.71 10.51 -1 -1 -5 222.08 9.00 -1 -1 -5 244.04 11.67 -1 1 -5 255.04 10.07 -1 1 -5 225.47 9.84 -1 1 -5 241.01 11.47 -1 -1 -5 231.96 10.51 -1 1 -5 239.05 11.15 -1 -1 -6 21.88 3.84 -1 1 -6 19.15 3.49 -1 -1 -6 23.85 3.11 -1 1 -6 17.62 3.44 -1 -1 -6 13.69 3.12 -1 1 -6 20.47 3.17 -1 1 -6 16.59 3.10 -1 1 -6 15.11 2.57 -1 1 -6 15.80 2.84 -1 -1 -6 17.44 3.15 -1 1 -6 20.31 2.73 -1 1 -7 13.02 2.56 -1 -1 -7 17.66 2.69 -1 1 -7 15.54 2.60 -1 1 -8 72.07 4.72 -1 -1 -8 71.72 4.69 1 3 -8 39.99 3.73 1 -3 -8 33.44 3.19 1 -3 -7 117.15 7.16 1 -3 -7 130.01 7.24 1 3 -7 119.44 6.86 1 3 -7 117.55 7.12 1 3 -7 132.05 8.03 1 -3 -6 293.66 11.58 1 3 -6 280.93 11.86 1 3 -6 281.65 11.15 1 3 -6 269.22 10.91 1 -3 -6 252.25 11.05 1 -3 -6 244.78 13.04 1 3 -5 75.33 5.79 1 3 -5 59.81 4.48 1 -3 -5 68.49 4.88 1 -3 -5 62.12 5.23 1 3 -5 57.09 4.72 1 -3 -5 63.16 5.90 1 -3 -4 1.73 1.07 1 3 -4 0.71 0.91 1 -3 -4 1.50 1.10 1 -3 -3 981.07 23.53 1 3 -3 979.70 23.21 1 -3 -3 960.39 22.84 1 -3 -3 965.91 21.90 1 3 -2 3633.49 64.37 -1 3 2 3720.75 67.22 -1 3 1 24.62 2.38 1 -3 -1 31.24 2.82 1 3 -1 28.23 2.17 -1 3 1 27.99 2.17 1 3 -1 23.09 2.35 1 3 -1 27.32 2.11 -1 3 0 306.07 9.63 1 3 0 439.04 11.28 -1 3 0 424.29 10.89 -1 3 0 360.93 10.47 1 3 0 288.07 8.64 -1 3 -1 313.05 8.38 1 3 1 301.55 9.29 -1 3 -1 289.91 8.19 1 3 2 1018.63 23.36 -1 3 -2 1049.58 22.37 -1 3 -2 1027.68 23.75 -1 3 -3 499.90 14.64 -1 3 -3 470.62 14.97 -1 -3 -3 484.63 14.64 -1 -3 -3 460.02 13.53 -1 -3 -3 489.00 14.01 -1 3 -3 511.16 15.00 1 3 3 499.16 15.63 -1 3 -4 52.99 4.85 -1 3 -4 55.62 5.10 -1 -3 -4 58.23 5.14 -1 3 -5 563.16 18.34 -1 -3 -5 544.94 16.41 -1 3 -5 518.19 16.47 -1 -3 -5 505.00 16.74 -1 3 -5 519.75 15.54 -1 -3 -5 509.15 18.68 -1 -3 -5 510.63 15.84 -1 3 -5 566.29 15.30 -1 -3 -5 550.35 16.70 -1 3 -5 517.44 15.44 -1 3 -5 589.28 18.17 -1 -3 -6 205.99 9.46 -1 3 -6 196.08 10.10 -1 -3 -6 214.30 9.86 -1 3 -6 222.87 11.30 -1 3 -6 216.88 9.08 -1 3 -6 202.55 9.28 -1 3 -6 192.71 9.16 -1 3 -6 221.05 10.38 -1 3 -7 64.53 4.95 -1 3 -7 73.17 5.47 -1 -3 -7 71.28 5.39 -1 -3 -7 64.42 4.98 -1 3 -7 64.78 5.72 -1 -3 -8 5.49 1.40 -1 3 -8 5.41 1.47 -1 -3 -8 5.24 1.33 1 -5 -8 1.62 0.77 1 -5 -8 1.03 0.67 1 5 -8 1.09 0.77 1 5 -7 35.13 4.28 1 5 -7 42.40 4.46 1 5 -7 41.35 3.87 1 -5 -7 37.64 3.80 1 -5 -7 38.91 3.84 1 -5 -6 387.15 15.74 1 5 -6 341.64 14.33 1 5 -6 363.35 13.80 1 -5 -6 358.63 13.19 1 5 -6 349.51 13.02 1 -5 -6 364.81 13.48 1 5 -5 12.78 3.01 1 5 -5 17.82 2.75 1 -5 -5 17.41 3.32 1 -5 -5 8.12 2.59 1 5 -5 17.71 2.82 1 -5 -4 20.50 3.51 1 -5 -4 16.37 3.18 1 5 -4 17.59 3.30 1 5 -4 21.95 2.92 1 5 -4 13.72 2.30 1 5 -4 14.91 2.05 1 5 -4 17.04 3.14 1 -5 -4 14.94 2.84 1 5 -4 14.16 2.25 1 -5 -3 16.83 2.59 1 5 -3 18.76 3.28 1 -5 -3 17.15 2.95 1 5 -3 13.02 2.67 1 -5 -2 609.84 19.03 1 5 -2 557.80 16.57 1 5 -1 333.13 10.77 1 5 -1 344.11 12.63 -1 5 0 190.21 7.23 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2.62 -19 1 0 12.35 2.51 -19 -1 0 12.78 2.57 -19 1 0 13.53 2.81 -19 1 -1 222.27 10.58 -19 -1 -1 223.18 10.65 -19 -1 -1 224.83 11.61 -19 1 -1 219.82 11.41 -19 1 -2 171.94 8.87 -19 -1 -2 167.84 8.75 -19 1 -2 163.64 8.05 -19 -1 -2 157.09 7.78 -19 -1 -2 160.00 9.59 -19 1 -2 169.66 9.72 -19 -1 -3 27.04 3.14 -19 -1 -3 34.10 3.39 -19 -1 -3 29.13 3.89 -19 1 -3 38.36 4.35 -19 -1 -4 17.68 2.20 -19 -1 -4 21.41 2.85 -19 1 -4 19.83 2.80 19 -3 -6 7.81 1.57 19 3 -6 7.41 1.44 -19 3 6 8.53 1.42 19 3 -5 171.30 8.02 -19 3 5 175.30 7.77 19 3 -5 157.55 8.59 19 -3 -4 5.18 1.90 -19 3 4 4.11 1.48 19 -3 -4 6.65 1.77 19 3 -4 6.10 2.09 19 -3 -3 203.44 10.94 -19 3 3 193.53 9.51 19 3 -3 212.50 11.42 19 -3 -2 144.15 8.86 -19 3 2 130.22 7.74 -19 -3 2 135.52 7.89 19 3 -2 133.97 8.90 -19 -3 1 327.92 13.36 -19 3 1 340.09 12.99 -19 -3 1 318.67 12.78 -19 3 1 333.78 13.79 19 3 -1 355.36 14.58 -19 -3 0 39.46 4.60 -19 3 0 29.23 4.04 -19 -3 -1 313.61 12.86 -19 -3 -1 284.16 11.71 -19 -3 -1 288.97 12.76 -19 3 -1 302.58 13.15 -19 -3 -2 10.58 2.24 -19 -3 -2 8.88 2.12 -19 3 -2 11.19 2.38 -19 -3 -3 153.43 7.30 -19 -3 -3 156.04 8.16 -19 -3 -3 158.03 7.08 -19 3 -3 152.16 7.99 -19 3 -3 142.82 8.06 -19 -3 -4 139.26 5.79 -19 3 -4 130.05 6.25 -19 3 -4 128.37 6.40 -19 5 5 33.81 3.01 19 5 -5 28.80 2.88 19 -5 -4 115.10 7.37 -19 5 4 113.18 6.21 19 5 -4 119.03 7.00 19 5 -4 114.67 7.23 19 -5 -3 270.50 12.23 -19 5 3 265.64 10.43 -19 5 3 253.41 10.76 19 5 -3 261.72 12.15 19 5 -2 0.59 1.19 19 -5 -2 1.13 1.08 -19 5 2 0.96 1.26 -19 -5 1 247.39 11.13 19 -5 -1 240.97 11.13 -19 5 1 241.67 11.09 19 5 -1 263.76 12.06 -19 -5 0 499.22 16.91 -19 5 0 464.24 15.57 -19 5 0 461.35 16.37 19 5 0 506.72 17.12 -19 -5 -1 138.11 7.93 -19 5 -1 129.92 7.20 -19 -5 -2 16.63 2.50 -19 5 -2 22.63 2.73 -19 -5 -2 22.39 3.29 -19 5 -2 20.39 3.07 -19 -5 -3 50.93 3.86 -19 -5 -3 46.54 3.51 -19 -5 -3 48.99 4.18 -19 5 -3 49.00 4.13 19 -7 -4 17.37 2.27 19 7 -4 14.10 1.92 19 -7 -3 0.43 0.95 19 7 -3 1.09 0.87 19 7 -3 0.19 0.63 19 -7 -2 87.18 6.02 19 7 -2 83.90 5.85 19 7 -1 3.36 1.31 -19 -7 1 2.68 1.29 19 -7 -1 2.82 1.23 19 7 0 2.36 1.22 -19 -7 0 4.21 1.44 19 -7 0 4.26 1.41 -19 7 0 2.38 0.99 19 7 1 0.59 0.75 -19 7 -1 1.11 0.90 -19 -7 -1 0.54 0.77 -19 7 -1 0.36 0.68 -19 -7 -1 0.18 0.77 -19 -7 -2 214.88 7.59 -19 7 -2 214.52 7.60 -19 -7 -2 230.93 8.59 -19 7 -2 199.05 7.85 19 -9 -1 41.95 3.15 20 0 -6 0.30 0.65 20 0 -6 1.28 0.76 20 0 -5 1.25 0.99 20 0 -5 1.11 1.02 -20 0 4 12.45 2.35 20 0 -4 11.07 2.42 -20 0 3 0.73 1.07 20 0 -3 -0.28 0.79 -20 0 2 303.61 12.58 -20 0 1 -0.26 0.94 -20 0 0 73.41 5.88 -20 0 0 70.73 5.66 -20 0 0 80.11 6.58 -20 0 -1 -0.74 0.89 -20 0 -1 0.90 1.15 -20 0 -2 525.18 16.26 -20 0 -2 482.72 14.75 -20 0 -2 513.21 17.84 -20 0 -3 0.72 1.01 -20 0 -4 20.97 2.55 20 2 -6 9.92 1.57 20 -2 -6 8.82 1.57 20 2 -6 8.32 1.48 20 2 -5 172.84 7.86 -20 2 5 174.97 7.48 20 -2 -5 165.94 7.92 20 2 -5 174.52 8.63 -20 2 4 169.89 8.27 20 -2 -4 162.11 8.29 20 2 -4 166.68 9.30 20 -2 -3 156.60 9.04 -20 2 3 153.10 8.31 20 2 -3 148.19 9.11 -20 2 2 37.26 4.15 -20 -2 2 37.22 4.13 20 2 -2 38.06 4.56 -20 2 1 42.57 4.43 -20 -2 1 43.14 4.55 -20 2 1 48.10 4.83 -20 -2 0 193.75 9.57 -20 -2 0 208.97 10.65 -20 2 0 204.15 10.47 -20 2 0 198.34 10.32 -20 -2 -1 88.62 6.32 -20 -2 -1 82.54 6.56 -20 2 -1 91.70 6.81 -20 2 -1 81.66 6.33 -20 -2 -2 5.48 1.68 -20 -2 -2 8.49 2.20 -20 2 -2 8.36 2.21 -20 -2 -3 155.03 7.01 -20 -2 -3 153.95 6.72 -20 -2 -3 148.99 7.75 -20 2 -3 155.17 7.93 -20 -2 -4 111.70 4.76 -20 2 -4 102.91 5.28 -20 4 5 130.95 5.98 20 4 -5 118.39 6.18 20 -4 -4 3.36 1.46 -20 4 4 4.40 1.44 20 4 -4 5.17 1.50 20 4 -4 2.90 1.31 20 -4 -3 28.17 3.79 -20 4 3 22.37 3.10 20 4 -3 24.53 3.63 20 -4 -2 105.79 7.26 -20 4 2 98.09 6.19 -20 4 2 100.29 6.66 20 4 -2 109.52 7.56 -20 -4 1 478.52 16.20 -20 4 1 473.39 16.44 20 4 -1 506.42 17.31 -20 -4 0 37.06 4.19 -20 4 0 38.80 4.36 20 4 0 36.32 4.19 -20 -4 -1 165.98 8.01 -20 4 -1 168.29 8.08 -20 -4 -2 8.57 1.89 -20 4 -2 10.25 2.14 -20 -4 -3 203.99 7.55 -20 -4 -3 219.44 8.65 -20 4 -3 204.18 8.54 -20 6 4 42.02 3.12 20 6 -4 43.31 3.43 20 -6 -3 212.47 9.55 20 6 -3 212.94 9.14 20 6 -3 210.03 9.33 20 -6 -2 54.11 4.73 -20 6 2 53.79 4.34 20 6 -2 52.65 4.71 -20 -6 1 4.70 1.52 20 6 -1 3.22 1.40 20 -6 -1 3.06 1.28 -20 6 1 2.64 1.05 -20 6 1 3.79 1.37 -20 -6 0 35.40 3.76 -20 6 0 43.28 3.73 20 6 0 36.37 3.83 -20 -6 -1 95.62 5.79 -20 6 -1 104.29 5.58 20 6 1 110.32 6.35 -20 -6 -2 4.36 1.15 -20 6 -2 6.39 1.22 -20 -6 -2 4.36 1.18 -20 -6 -2 6.71 1.54 -20 6 -2 4.94 1.28 20 -8 -2 94.06 5.01 20 8 -2 91.77 4.81 20 -8 -1 0.58 0.64 -20 -8 1 0.37 0.47 20 8 -1 0.28 0.51 20 8 0 2.03 0.77 20 -8 0 2.80 0.88 -20 8 0 2.78 0.78 -20 -8 0 1.50 0.76 21 -1 -6 6.76 1.21 21 -1 -5 13.52 2.12 21 1 -5 12.15 1.91 21 1 -5 15.89 2.38 21 -1 -5 11.14 1.96 -21 1 4 20.86 2.82 21 -1 -4 19.86 2.81 21 1 -4 21.87 3.10 -21 1 3 108.01 6.73 -21 -1 3 111.94 6.79 21 1 -3 95.88 6.80 -21 1 2 302.24 12.14 -21 -1 2 297.23 12.01 -21 1 2 291.86 11.95 -21 1 1 47.50 4.60 -21 -1 1 42.20 4.39 -21 1 1 38.57 4.23 -21 1 0 236.78 10.29 -21 1 0 231.32 10.11 -21 -1 0 218.22 9.88 -21 -1 0 241.75 11.48 -21 1 0 223.87 10.92 -21 1 -1 109.84 6.71 -21 -1 -1 103.69 6.49 -21 -1 -1 101.58 7.07 -21 1 -1 109.68 7.34 -21 -1 -2 117.03 6.46 -21 -1 -2 112.83 7.06 -21 1 -2 123.69 7.35 -21 -1 -3 2.78 1.13 -21 1 -3 2.07 1.02 21 -3 -5 84.04 5.05 -21 3 5 94.39 4.79 21 3 -5 81.36 4.96 -21 3 4 35.11 3.40 21 3 -4 35.93 3.88 21 -3 -3 40.45 4.22 -21 3 3 40.72 4.01 21 3 -3 32.27 3.99 -21 3 3 39.64 3.99 -21 3 2 18.41 2.76 -21 3 2 18.00 2.84 21 3 -2 16.98 2.98 -21 3 1 172.19 8.31 -21 3 1 174.85 9.06 21 3 -1 173.02 9.14 -21 -3 0 54.73 4.57 -21 -3 0 48.80 4.67 -21 3 0 45.64 4.61 -21 3 -1 101.37 5.85 -21 -3 -1 108.61 6.40 -21 -3 -1 101.25 6.52 -21 -3 -2 15.07 2.23 -21 -3 -2 17.45 2.60 -21 3 -2 16.77 2.54 -21 -3 -3 184.81 6.68 -21 3 -3 176.72 7.22 -21 5 4 140.94 5.98 21 5 -4 124.75 5.94 -21 5 4 135.78 5.99 21 -5 -3 43.73 4.07 -21 5 3 50.51 3.81 21 5 -3 56.30 4.64 -21 5 3 47.82 3.93 21 -5 -2 0.66 0.88 -21 5 2 1.77 0.92 -21 5 2 0.20 0.66 21 5 -2 0.91 1.00 -21 -5 1 66.58 4.98 -21 5 1 72.53 4.89 -21 5 1 78.19 5.43 21 5 -1 82.54 5.80 -21 5 0 124.80 6.46 -21 -5 0 133.79 6.78 21 5 0 144.21 7.54 -21 5 -1 157.62 6.85 -21 -5 -1 153.54 7.12 -21 5 -2 69.41 3.82 -21 -5 -2 71.91 4.20 -21 -5 -2 72.52 4.67 -21 5 -2 76.44 4.72 21 -7 -3 4.06 1.04 21 -7 -2 147.65 6.57 21 7 -2 151.55 6.24 21 7 -2 147.83 6.56 21 -7 -1 5.43 1.28 21 7 -1 5.78 1.37 -21 7 0 1.00 0.55 -21 -7 0 0.68 0.61 21 7 0 1.01 0.66 22 0 -5 0.13 0.44 22 0 -5 0.59 0.65 -22 0 4 41.70 3.56 22 0 -4 42.52 3.81 -22 0 3 -0.80 1.02 -22 0 2 624.76 18.42 -22 0 1 0.44 1.12 -22 0 1 -0.25 0.89 -22 0 0 27.57 3.20 -22 0 0 31.57 3.85 -22 0 -1 -0.19 0.80 -22 0 -1 0.23 0.98 -22 0 -2 375.11 12.79 -22 0 -3 0.14 0.52 22 -2 -5 3.65 1.00 -22 2 5 2.50 0.84 22 2 -5 3.44 1.01 -22 2 4 79.73 4.88 22 2 -4 71.80 5.09 -22 2 4 75.09 4.88 -22 2 3 108.57 6.29 22 2 -3 101.38 6.43 -22 2 3 103.42 6.18 -22 2 2 140.60 7.45 22 2 -2 121.64 7.26 -22 2 2 142.21 7.57 -22 2 1 26.73 3.20 -22 -2 1 28.51 3.55 -22 2 1 28.37 3.39 -22 2 1 24.14 3.20 -22 -2 0 210.86 8.98 -22 -2 0 215.16 9.96 -22 2 0 220.53 9.72 -22 2 0 218.09 9.64 -22 -2 -1 101.14 5.86 -22 -2 -1 103.49 6.37 -22 2 -1 95.77 6.04 -22 -2 -2 1.17 0.79 -22 -2 -2 0.87 0.80 -22 2 -2 2.24 0.98 -22 4 4 1.27 0.81 22 4 -4 0.77 0.56 -22 4 4 0.13 0.48 22 4 -4 0.61 0.64 -22 4 3 0.15 0.65 -22 4 3 0.17 0.71 22 4 -3 0.19 0.70 -22 4 2 2.55 1.07 -22 4 2 3.05 1.28 22 4 -2 2.10 1.16 -22 4 1 165.57 7.94 22 4 -1 160.76 7.99 -22 4 0 0.16 0.62 -22 -4 0 0.16 0.78 -22 4 -1 12.77 1.81 -22 -4 -1 10.27 1.84 -22 -4 -2 12.02 1.64 -22 -4 -2 10.06 1.65 -22 4 -2 13.56 1.87 22 6 -3 42.34 2.99 22 -6 -2 22.50 2.43 22 6 -2 26.28 2.57 22 6 -2 20.09 2.36 -22 6 2 22.93 2.32 -22 6 1 0.46 0.51 22 6 -1 0.61 0.58 -22 6 0 41.30 2.94 -22 -6 0 41.26 2.95 22 6 0 39.67 3.20 -23 1 4 150.63 6.28 23 1 -4 138.05 6.35 -23 1 4 145.59 6.28 -23 1 3 155.11 7.12 -23 -1 3 145.83 6.78 23 1 -3 136.58 6.79 -23 1 3 158.79 7.15 -23 1 2 156.69 7.42 -23 -1 2 145.73 7.18 -23 1 2 147.08 7.37 -23 1 2 130.97 6.83 -23 1 1 0.18 0.83 -23 -1 1 0.85 0.94 -23 1 1 3.05 1.24 -23 -1 0 128.21 6.33 -23 -1 0 147.50 7.55 -23 1 0 143.04 7.38 -23 -1 -1 95.77 5.24 -23 -1 -1 93.56 5.71 -23 1 -1 97.42 5.71 -23 -1 -2 61.62 4.08 -23 1 -2 64.29 4.15 23 -3 -4 94.69 4.74 -23 3 4 111.34 4.98 23 3 -4 95.86 4.92 -23 3 4 108.47 5.02 -23 3 3 6.33 1.39 -23 3 3 5.89 1.38 23 3 -3 5.42 1.34 -23 3 2 31.77 3.03 -23 -3 2 31.86 3.19 23 3 -2 34.16 3.35 -23 3 2 35.65 3.38 -23 -3 1 141.86 6.94 -23 3 1 148.58 7.13 -23 3 0 49.60 3.60 -23 -3 0 56.26 3.86 -23 -3 0 54.81 4.10 -23 -3 -1 3.03 1.02 -23 3 -1 3.79 1.16 -23 5 2 -0.50 0.55 23 5 -2 0.14 0.46 -23 5 1 0.68 0.54 23 5 -1 0.41 0.50 -23 5 0 181.19 6.38 -24 0 3 -0.39 0.73 -24 0 2 223.64 8.76 -24 0 1 0.52 0.85 -24 0 0 38.80 3.42 -24 0 -1 -0.14 0.47 -24 2 3 110.09 5.07 -24 2 3 100.65 4.98 -24 2 2 46.53 3.46 -24 -2 2 46.73 3.68 -24 2 2 42.16 3.40 -24 -2 1 0.48 0.70 -24 2 1 -0.14 0.63 -24 2 0 69.32 3.83 -24 -2 0 73.92 4.50 -25 -1 1 8.55 1.46 0 0 0 0.00 0.00 TITL exp_480-ZnAc2+AJ1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 20.422283 11.326007 7.401910 90.0000 98.3098 90.0000 ZERR 7.00 0.000290 0.000150 0.000101 0.0000 0.0013 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O UNIT 77.00 70.00 7.00 7.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 35443 _shelx_res_file ; TITL exp_480-znac2+aj1_a.res in C2/c exp_480-znac2+aj1.res created by SHELXL-2016/6 at 16:28:32 on 23-May-2022 REM Old TITL REM SHELXT solution in C2/c REM R1 0.109, Rweak 0.044, Alpha 0.016, Orientation as input REM Formula found by SHELXT: C16 N4 O2 S2 Zn1 CELL 1.54184 20.4223 11.326 7.4019 90 98.31 90 ZERR 7 0.0003 0.0002 0.0001 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O S Zn UNIT 64 40 16 8 8 4 L.S. 10 PLAN 10 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.042500 0.639900 FVAR 0.40740 ZN1 6 0.500000 0.428613 0.750000 10.50000 0.02217 0.04598 = 0.04164 0.00000 0.00048 0.00000 S1 5 0.528582 0.703383 0.491197 11.00000 0.03635 0.04399 = 0.05076 -0.00479 -0.00577 0.00848 O1 4 0.649803 0.664969 0.669369 11.00000 0.03089 0.03836 = 0.04232 0.00041 -0.00088 -0.00339 N1 3 0.579741 0.529073 0.724064 11.00000 0.02282 0.04614 = 0.04399 0.00034 0.00007 -0.00186 N2 3 0.641666 0.499415 0.822585 11.00000 0.02430 0.04834 = 0.04622 0.00564 -0.00117 -0.00296 C2 1 0.681032 0.581507 0.785381 11.00000 0.02913 0.04098 = 0.03680 -0.00096 0.00099 -0.00039 C3 1 0.751707 0.592797 0.850483 11.00000 0.02758 0.04679 = 0.03588 -0.00330 0.00189 -0.00499 C1 1 0.586165 0.625551 0.633405 11.00000 0.02730 0.04179 = 0.03862 -0.00702 0.00131 0.00082 C8 1 0.785153 0.496703 0.935070 11.00000 0.03567 0.04976 = 0.04590 0.00531 0.00118 -0.00595 C4 1 0.785620 0.696877 0.828738 11.00000 0.03804 0.04459 = 0.05783 0.00085 0.00270 -0.00481 C7 1 0.851943 0.504427 0.999192 11.00000 0.03630 0.06971 = 0.06204 0.01243 -0.00438 0.00042 C5 1 0.852393 0.704289 0.894027 11.00000 0.03928 0.05914 = 0.07407 -0.00272 0.00521 -0.01787 C6 1 0.885245 0.609054 0.979761 11.00000 0.02884 0.07967 = 0.07223 0.00463 -0.00349 -0.01076 H8 2 0.763379 0.429916 0.945527 11.00000 0.04217 H5 2 0.872263 0.772265 0.874268 11.00000 0.06794 H4 2 0.764220 0.760795 0.771074 11.00000 0.05944 H7 2 0.875796 0.442642 1.055628 11.00000 0.07390 H6 2 0.933907 0.613570 1.020126 11.00000 0.08806 HKLF 4 REM exp_480-znac2+aj1_a.res in C2/c REM R1 = 0.0256 for 1536 Fo > 4sig(Fo) and 0.0267 for all 1634 data REM 134 parameters refined using 0 restraints END WGHT 0.0425 0.6400 REM Highest difference peak 0.260, deepest hole -0.334, 1-sigma level 0.048 Q1 1 0.4971 0.6419 0.5094 11.00000 0.05 0.26 Q2 1 0.5472 0.4990 0.7526 11.00000 0.05 0.24 Q3 1 0.5134 0.4194 0.8969 11.00000 0.05 0.23 Q4 1 0.5130 0.6923 0.3316 11.00000 0.05 0.18 Q5 1 0.5000 0.3013 0.7500 10.50000 0.05 0.18 Q6 1 0.5481 0.6840 0.6297 11.00000 0.05 0.17 Q7 1 0.7314 0.5845 0.8103 11.00000 0.05 0.17 Q8 1 0.8674 0.5545 0.9762 11.00000 0.05 0.17 Q9 1 0.8710 0.6211 0.8668 11.00000 0.05 0.15 Q10 1 0.7745 0.5256 0.8341 11.00000 0.05 0.15 ; _shelx_res_checksum 53367 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 Zn Zn1 0.500000 0.42861(3) 0.750000 0.03700(13) Uani d 1 . . S S1 0.52858(2) 0.70338(4) 0.49120(6) 0.04489(15) Uani d 1 . . O O1 0.64980(6) 0.66497(11) 0.66937(16) 0.0378(3) Uani d 1 . . N N1 0.57974(7) 0.52907(14) 0.7241(2) 0.0381(3) Uani d 1 . . N N2 0.64167(7) 0.49941(14) 0.8226(2) 0.0402(3) Uani d 1 . . C C2 0.68103(8) 0.58151(15) 0.7854(2) 0.0360(4) Uani d 1 . . C C3 0.75171(8) 0.59280(16) 0.8505(2) 0.0370(4) Uani d 1 . . C C1 0.58617(8) 0.62555(15) 0.6334(2) 0.0362(4) Uani d 1 . . C C8 0.78515(9) 0.49670(18) 0.9351(3) 0.0442(4) Uani d 1 . . C C4 0.78562(10) 0.69688(18) 0.8287(3) 0.0472(4) Uani d 1 . . C C7 0.85194(10) 0.5044(2) 0.9992(3) 0.0572(5) Uani d 1 . . C C5 0.85239(11) 0.7043(2) 0.8940(3) 0.0578(5) Uani d 1 . . C C6 0.88524(10) 0.6091(2) 0.9798(3) 0.0613(6) Uani d 1 . . H H8 0.7634(11) 0.4299(18) 0.946(3) 0.042(6) Uiso d 1 . . H H5 0.8723(13) 0.772(3) 0.874(3) 0.068(7) Uiso d 1 . . H H4 0.7642(12) 0.761(2) 0.771(3) 0.059(7) Uiso d 1 . . H H7 0.8758(14) 0.443(2) 1.056(4) 0.074(8) Uiso d 1 . . H H6 0.9339(15) 0.614(3) 1.020(4) 0.088(9) Uiso d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zn1 0.02217(18) 0.0460(2) 0.0416(2) 0.000 0.00048(13) 0.000 S1 0.0363(3) 0.0440(3) 0.0508(3) 0.00848(17) -0.00577(19) -0.00479(18) O1 0.0309(6) 0.0384(6) 0.0423(6) -0.0034(5) -0.0009(5) 0.0004(5) N1 0.0228(7) 0.0461(8) 0.0440(8) -0.0019(6) 0.0001(6) 0.0003(6) N2 0.0243(7) 0.0483(8) 0.0462(8) -0.0030(6) -0.0012(6) 0.0056(6) C2 0.0291(8) 0.0410(9) 0.0368(8) -0.0004(6) 0.0010(7) -0.0010(6) C3 0.0276(8) 0.0468(9) 0.0359(8) -0.0050(7) 0.0019(6) -0.0033(7) C1 0.0273(8) 0.0418(9) 0.0386(8) 0.0008(7) 0.0013(6) -0.0070(7) C8 0.0357(9) 0.0498(11) 0.0459(9) -0.0059(8) 0.0012(7) 0.0053(8) C4 0.0380(10) 0.0446(10) 0.0578(11) -0.0048(8) 0.0027(8) 0.0008(9) C7 0.0363(10) 0.0697(14) 0.0620(12) 0.0004(10) -0.0044(9) 0.0124(11) C5 0.0393(11) 0.0591(13) 0.0741(14) -0.0179(9) 0.0052(10) -0.0027(11) C6 0.0288(10) 0.0797(15) 0.0722(14) -0.0108(10) -0.0035(9) 0.0046(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 '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 S1 Zn1 S1 5_666 6_566 100.46(3) ? N1 Zn1 S1 . 6_566 108.51(4) ? N1 Zn1 S1 . 5_666 113.82(4) ? N1 Zn1 S1 2_656 5_666 108.50(4) ? N1 Zn1 S1 2_656 6_566 113.82(5) ? N1 Zn1 N1 . 2_656 111.37(9) ? C1 S1 Zn1 . 5_666 102.39(6) ? C1 O1 C2 . . 103.92(13) ? N2 N1 Zn1 . . 119.57(11) ? C1 N1 Zn1 . . 131.80(12) ? C1 N1 N2 . . 108.57(13) ? C2 N2 N1 . . 105.05(14) ? O1 C2 C3 . . 119.65(15) ? N2 C2 O1 . . 112.61(14) ? N2 C2 C3 . . 127.75(16) ? C8 C3 C2 . . 118.67(16) ? C8 C3 C4 . . 119.85(17) ? C4 C3 C2 . . 121.48(17) ? O1 C1 S1 . . 120.26(13) ? N1 C1 S1 . . 129.90(13) ? N1 C1 O1 . . 109.83(14) ? C3 C8 H8 . . 119.3(14) ? C7 C8 C3 . . 120.24(19) ? C7 C8 H8 . . 120.5(14) ? C3 C4 H4 . . 120.8(16) ? C5 C4 C3 . . 119.6(2) ? C5 C4 H4 . . 119.6(16) ? C8 C7 C6 . . 119.6(2) ? C8 C7 H7 . . 122.8(17) ? C6 C7 H7 . . 117.6(17) ? C4 C5 H5 . . 116.4(17) ? C6 C5 C4 . . 120.3(2) ? C6 C5 H5 . . 123.3(17) ? C7 C6 H6 . . 119.8(18) ? C5 C6 C7 . . 120.33(19) ? C5 C6 H6 . . 119.8(18) ? 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 Zn1 S1 5_666 2.3370(5) ? Zn1 S1 6_566 2.3370(5) ? Zn1 N1 . 2.0184(14) ? Zn1 N1 2_656 2.0184(14) ? S1 C1 . 1.7059(17) ? O1 C2 . 1.371(2) ? O1 C1 . 1.3635(19) ? N1 N2 . 1.4062(18) ? N1 C1 . 1.299(2) ? N2 C2 . 1.285(2) ? C2 C3 . 1.460(2) ? C3 C8 . 1.385(3) ? C3 C4 . 1.388(3) ? C8 C7 . 1.381(3) ? C8 H8 . 0.89(2) ? C4 C5 . 1.382(3) ? C4 H4 . 0.92(3) ? C7 C6 . 1.384(3) ? C7 H7 . 0.92(3) ? C5 C6 . 1.376(4) ? C5 H5 . 0.89(3) ? C6 H6 . 1.00(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _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 C6 H6 S1 ? ? 8_566 1.00(3) 2.86(3) 3.608(2) 132(2) 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 Zn1 S1 C1 O1 5_666 . . . 116.48(12) ? Zn1 S1 C1 N1 5_666 . . . -65.24(17) ? Zn1 N1 N2 C2 . . . . -176.89(12) ? Zn1 N1 C1 S1 . . . . -2.7(3) ? Zn1 N1 C1 O1 . . . . 175.68(11) ? O1 C2 C3 C8 . . . . -166.60(16) ? O1 C2 C3 C4 . . . . 13.2(3) ? N1 N2 C2 O1 . . . . 0.4(2) ? N1 N2 C2 C3 . . . . -179.19(17) ? N2 N1 C1 S1 . . . . -179.91(13) ? N2 N1 C1 O1 . . . . -1.49(19) ? N2 C2 C3 C8 . . . . 13.0(3) ? N2 C2 C3 C4 . . . . -167.27(19) ? C2 O1 C1 S1 . . . . -179.75(12) ? C2 O1 C1 N1 . . . . 1.66(18) ? C2 C3 C8 C7 . . . . -179.66(19) ? C2 C3 C4 C5 . . . . 179.34(19) ? C3 C8 C7 C6 . . . . 0.5(3) ? C3 C4 C5 C6 . . . . 0.2(3) ? C1 O1 C2 N2 . . . . -1.25(19) ? C1 O1 C2 C3 . . . . 178.37(15) ? C1 N1 N2 C2 . . . . 0.68(19) ? C8 C3 C4 C5 . . . . -0.9(3) ? C8 C7 C6 C5 . . . . -1.2(4) ? C4 C3 C8 C7 . . . . 0.6(3) ? C4 C5 C6 C7 . . . . 0.9(4) ? _cod_database_fobs_code 2244128