#------------------------------------------------------------------------------ #$Date: 2023-07-01 03:49:36 +0200 (Sat, 01 Jul 2023) $ #$Revision: 284740 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/28/2022803.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_2022803 loop_ _publ_author_name 'Azizova, Asmet N.' 'Mammadova, Gunay Z.' '\,Celikesir, Sevim T\"urktekin' 'Akkurt, Mehmet' 'Bhattarai, Ajaya' _publ_section_title ; Crystal structure and Hirshfeld surface analysis of bis{(Z)-N′-[(E)-(furan-2-yl)methylidene]carbamohydrazonothioato}nickel(II) methanol disolvate ; _journal_coeditor_code JY2031 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 669 _journal_page_last 673 _journal_paper_doi 10.1107/S2056989023005182 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Ni (C6 H6 N3 O1 S1)2], 2C H4 O' _chemical_formula_moiety 'C12 H12 N6 Ni O2 S2, 2(C H4 O)' _chemical_formula_sum 'C14 H20 N6 Ni O4 S2' _chemical_formula_weight 459.19 _chemical_name_common 'Bis({N'-[(Z)-(furan-2-ylmethylidene)amino]carbamimidoyl}sulfanido)nickel(II) methanol disolvate' _chemical_name_systematic 'Bis{(Z)-N'-[(E)-(furan-2-yl)methylidene]carbamohydrazonothioato}nickel(II) methanol disolvate' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 67.965(5) _cell_angle_beta 79.666(6) _cell_angle_gamma 70.349(6) _cell_formula_units_Z 1 _cell_length_a 6.5394(11) _cell_length_b 8.9611(15) _cell_length_c 10.2020(15) _cell_measurement_reflns_used 2724 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 26.35 _cell_measurement_theta_min 2.73 _cell_volume 520.92(15) _computing_cell_refinement ; SAINT (Bruker, 2008) ; _computing_data_collection ; APEX4 (Bruker, 2008) ; _computing_data_reduction ; SAINT (Bruker, 2008) ; _computing_molecular_graphics ; ORTEP-3 for Windows (Farrugia, 2012) ; _computing_publication_material ; PLATON (Spek, 2020) ; _computing_structure_refinement ; SHELXL2016/6 (Sheldrick, 2015b ; _computing_structure_solution ; SHELXT2016/6 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.998 _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 0.0456 _diffrn_reflns_av_unetI/netI 0.0404 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 8497 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.396 _diffrn_reflns_theta_min 3.314 _exptl_absorpt_coefficient_mu 1.162 _exptl_absorpt_correction_T_max 0.861 _exptl_absorpt_correction_T_min 0.735 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2008) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.464 _exptl_crystal_description prism _exptl_crystal_F_000 238 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.120 _refine_diff_density_max 0.253 _refine_diff_density_min -0.208 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 125 _refine_ls_number_reflns 2134 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.035 _refine_ls_R_factor_all 0.0475 _refine_ls_R_factor_gt 0.0318 _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^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0815 _refine_ls_wR_factor_ref 0.0875 _reflns_number_gt 1633 _reflns_number_total 2134 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jy2031sup1.cif _cod_data_source_block I _cod_database_code 2022803 _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 0.752 _shelx_estimated_absorpt_t_max 0.873 _shelx_hkl_file ; -1 0 0 954.10 40.50 -1 0 0 950.80 40.30 -1 0 0 975.20 40.40 -1 0 0 931.91 40.60 -1 0 0 971.70 42.40 1 0 0 889.41 40.40 1 0 0 939.71 40.60 1 0 0 929.11 42.50 1 0 0 922.61 40.30 -2 0 0 425.96 18.80 -2 0 0 403.26 23.50 -2 0 0 428.66 19.40 -2 0 0 442.36 19.20 2 0 0 430.96 19.10 2 0 0 424.76 19.50 2 0 0 407.26 23.80 2 0 0 406.46 18.70 2 0 0 470.55 18.60 -3 0 0 720.03 30.70 -3 0 0 699.83 31.80 -3 0 0 681.33 31.50 -3 0 0 707.43 31.00 -3 0 0 701.63 37.50 3 0 0 721.03 31.40 3 0 0 746.33 31.00 3 0 0 670.53 38.60 3 0 0 727.33 32.30 3 0 0 715.23 30.70 -4 0 0 221.58 10.00 -4 0 0 212.58 11.20 4 0 0 248.78 23.10 4 0 0 234.28 10.40 4 0 0 208.98 12.20 -5 0 0 1.20 2.10 -5 0 0 -0.40 0.60 5 0 0 -0.20 0.90 5 0 0 -8.60 10.30 5 0 0 0.10 3.20 -6 0 0 25.60 2.00 -6 0 0 32.50 4.60 6 0 0 21.10 2.50 6 0 0 25.90 14.20 6 0 0 26.70 5.50 -7 0 0 27.30 2.50 -7 0 0 25.20 4.80 7 0 0 27.90 3.10 7 0 0 25.20 15.90 7 0 0 32.80 6.70 7 -1 0 44.90 7.50 7 -1 0 43.90 18.60 7 -1 0 35.90 3.50 -7 1 0 35.70 2.70 -7 1 0 39.60 5.70 6 -1 0 10.70 1.90 6 -1 0 9.00 13.90 6 -1 0 11.50 4.60 -6 1 0 11.40 1.40 -6 1 0 7.00 3.10 5 -1 0 9.30 3.70 5 -1 0 -3.40 11.70 5 -1 0 9.70 1.60 -5 1 0 10.80 2.80 -5 1 0 7.80 1.10 4 -1 0 128.19 8.20 4 -1 0 126.39 6.10 4 -1 0 111.39 15.70 -4 1 0 112.29 5.70 -4 1 0 122.39 7.00 3 -1 0 186.68 9.00 3 -1 0 182.68 8.70 3 -1 0 202.08 10.30 3 -1 0 220.98 19.40 -3 1 0 187.88 8.40 -3 1 0 181.78 9.20 -3 1 0 179.98 9.60 -3 1 0 185.18 8.70 2 -1 0 271.17 12.70 2 -1 0 267.67 17.60 2 -1 0 281.17 11.90 2 -1 0 269.87 12.00 2 -1 0 234.88 11.60 -2 1 0 256.37 11.80 -2 1 0 269.97 11.60 -2 1 0 270.27 12.10 -2 1 0 272.87 17.10 -2 1 0 275.27 12.60 1 -1 0 2.60 0.40 1 -1 0 6.20 4.80 1 -1 0 2.70 1.30 1 -1 0 3.00 0.60 1 -1 0 2.00 0.60 -1 1 0 2.40 0.60 -1 1 0 1.70 0.40 -1 1 0 2.90 0.70 -1 1 0 5.60 4.20 0 -1 0 0.00 0.10 0 -1 0 -0.10 1.40 0 -1 0 0.00 0.30 0 -1 0 -0.60 0.20 0 1 0 0.00 0.10 0 1 0 -0.10 0.20 0 1 0 0.70 0.30 0 1 0 -0.10 1.20 -1 -1 0 561.34 23.60 -1 -1 0 546.05 23.60 -1 -1 0 543.15 23.90 -1 -1 0 555.84 24.40 1 1 0 565.84 23.70 1 1 0 536.45 23.90 1 1 0 554.54 23.60 1 1 0 539.85 24.40 -2 -1 0 98.69 5.70 -2 -1 0 97.69 5.20 -2 -1 0 82.69 4.50 -2 -1 0 97.89 4.30 -2 -1 0 73.19 10.10 2 1 0 92.79 6.00 2 1 0 99.39 5.00 2 1 0 95.49 4.30 2 1 0 99.79 4.50 -3 -1 0 187.88 8.60 -3 -1 0 188.38 9.60 -3 -1 0 210.08 17.80 -3 -1 0 195.48 10.20 -3 -1 0 184.58 8.90 3 1 0 188.38 9.40 3 1 0 201.18 8.60 3 1 0 194.68 8.80 3 1 0 227.58 19.60 3 1 0 195.88 10.50 -4 -1 0 458.85 20.70 -4 -1 0 488.55 22.10 4 1 0 475.95 23.10 4 1 0 479.95 31.40 4 1 0 479.85 21.10 -5 -1 0 30.20 3.80 5 1 0 28.60 4.80 5 1 0 15.70 1.80 5 1 0 8.80 11.70 -6 -1 0 4.50 1.00 -6 -1 0 1.40 2.80 6 1 0 9.60 4.40 6 1 0 5.50 1.40 -7 -1 0 50.99 6.10 -7 -1 0 40.80 2.90 7 1 0 44.40 3.80 7 1 0 38.30 7.00 7 -2 0 23.30 3.00 7 -2 0 17.50 16.00 7 -2 0 17.00 5.90 -7 2 0 11.90 4.00 -7 2 0 23.00 2.30 6 -2 0 53.59 17.50 6 -2 0 70.89 8.00 6 -2 0 53.19 4.00 -6 2 0 57.19 3.50 -6 2 0 71.69 6.20 5 -2 0 2.30 3.20 5 -2 0 -3.90 11.40 5 -2 0 0.50 1.00 -5 2 0 0.20 0.70 -5 2 0 0.80 2.00 4 -2 0 36.70 12.40 4 -2 0 61.69 3.60 4 -2 0 51.39 5.50 -4 2 0 57.99 4.30 -4 2 0 53.19 3.00 3 -2 0 698.63 37.20 3 -2 0 537.85 28.00 3 -2 0 637.44 28.20 3 -2 0 663.13 29.60 -3 2 0 668.73 28.50 -3 2 0 671.03 27.90 -3 2 0 659.73 28.30 2 -2 0 74.09 4.10 2 -2 0 74.89 3.90 2 -2 0 81.19 5.40 2 -2 0 91.69 4.10 2 -2 0 60.79 9.70 -2 2 0 80.99 4.20 -2 2 0 83.19 4.10 -2 2 0 80.59 4.30 -2 2 0 85.19 3.90 -2 2 0 113.09 11.20 1 -2 0 0.80 0.40 1 -2 0 0.30 0.70 1 -2 0 0.10 0.40 1 -2 0 -4.90 4.60 -1 2 0 7.50 4.60 -1 2 0 0.50 0.40 -1 2 0 0.00 0.70 -1 2 0 0.90 0.50 0 -2 0 1.90 0.40 0 -2 0 0.90 0.40 0 -2 0 7.40 3.40 0 -2 0 2.90 0.70 0 2 0 1.90 0.40 0 2 0 6.00 2.90 0 2 0 1.00 0.60 0 2 0 1.80 0.40 -1 -2 0 10.70 0.90 -1 -2 0 10.00 0.60 -1 -2 0 8.20 1.20 -1 -2 0 12.10 2.70 1 2 0 7.00 0.70 1 2 0 11.90 1.20 1 2 0 10.60 0.70 -2 -2 0 135.39 5.80 -2 -2 0 146.39 7.90 -2 -2 0 111.79 5.90 2 2 0 131.99 6.50 2 2 0 141.59 8.10 2 2 0 132.39 6.00 2 2 0 127.19 5.80 -3 -2 0 0.50 2.50 -3 -2 0 0.80 1.40 -3 -2 0 -7.40 8.00 -3 -2 0 0.70 0.70 -3 -2 0 0.60 0.40 3 2 0 1.40 0.70 3 2 0 1.30 0.50 3 2 0 2.70 2.80 3 2 0 0.50 1.30 -4 -2 0 14.70 1.10 -4 -2 0 17.10 2.70 4 2 0 6.30 3.60 4 2 0 12.60 1.40 -5 -2 0 30.50 2.00 -5 -2 0 25.80 3.60 5 2 0 36.40 5.70 5 2 0 26.90 2.40 -6 -2 0 -1.10 2.60 -6 -2 0 0.30 0.60 6 2 0 1.50 1.10 6 2 0 4.20 4.40 -7 -2 0 21.70 2.00 -7 -2 0 21.90 4.70 7 2 0 32.00 3.00 7 2 0 16.60 6.10 -8 -2 0 43.40 6.70 8 2 0 34.90 3.70 6 -3 0 23.70 5.70 6 -3 0 18.30 2.60 6 -3 0 30.30 14.50 -6 3 0 19.70 2.00 -6 3 0 24.60 4.00 5 -3 0 6.70 4.00 5 -3 0 5.00 1.40 5 -3 0 8.20 12.40 -5 3 0 2.70 2.10 -5 3 0 4.80 1.00 4 -3 0 3.70 2.80 4 -3 0 4.40 1.30 4 -3 0 2.90 1.20 4 -3 0 2.30 10.10 -4 3 0 2.40 0.80 -4 3 0 3.50 1.70 3 -3 0 45.50 4.70 3 -3 0 42.20 2.80 3 -3 0 45.20 10.80 3 -3 0 48.00 3.00 -3 3 0 44.90 2.50 -3 3 0 45.70 3.30 2 -3 0 109.79 12.80 2 -3 0 154.78 7.00 2 -3 0 142.29 6.60 2 -3 0 143.89 8.20 -2 3 0 148.39 6.80 -2 3 0 133.99 6.60 -2 3 0 153.08 7.10 1 -3 0 38.50 7.20 1 -3 0 38.00 2.00 1 -3 0 39.10 2.60 1 -3 0 34.60 2.30 -1 3 0 30.10 5.70 -1 3 0 38.40 2.50 -1 3 0 36.60 2.00 0 -3 0 606.74 29.80 0 -3 0 619.14 26.60 0 -3 0 622.54 26.50 0 -3 0 554.04 26.80 0 3 0 630.84 26.50 0 3 0 612.34 29.40 0 3 0 643.04 26.90 0 3 0 645.84 26.60 -1 -3 0 836.22 35.50 -1 -3 0 829.62 35.70 -1 -3 0 865.41 35.30 1 3 0 791.82 35.30 1 3 0 809.82 35.60 1 3 0 802.02 35.20 -2 -3 0 12.00 1.90 -2 -3 0 20.20 1.40 -2 -3 0 20.30 1.10 -2 -3 0 14.20 3.50 2 3 0 17.80 2.00 2 3 0 20.10 1.10 2 3 0 19.70 1.40 -3 -3 0 56.59 2.80 -3 -3 0 55.99 4.30 -3 -3 0 48.50 5.60 3 3 0 62.29 3.10 3 3 0 54.89 2.80 3 3 0 52.39 6.10 -4 -3 0 506.05 23.50 -4 -3 0 488.35 22.00 4 3 0 513.45 22.40 4 3 0 528.15 25.30 -5 -3 0 106.79 7.10 -5 -3 0 106.79 5.10 5 3 0 101.09 5.50 5 3 0 108.29 9.20 -6 -3 0 8.30 3.00 -6 -3 0 6.20 1.00 6 3 0 4.50 4.50 6 3 0 8.80 1.70 -7 -3 0 8.10 1.30 -7 -3 0 10.10 3.90 7 3 0 5.90 1.60 7 3 0 17.00 6.00 -8 -3 0 42.40 6.50 -8 -3 0 54.89 3.40 8 3 0 50.99 4.40 8 3 0 52.09 9.00 6 -4 0 9.30 13.80 6 -4 0 11.10 2.20 6 -4 0 9.20 4.80 -6 4 0 9.30 1.70 5 -4 0 23.40 2.60 5 -4 0 17.60 4.70 5 -4 0 37.40 15.00 -5 4 0 25.20 2.20 4 -4 0 10.60 11.50 4 -4 0 -2.70 2.60 4 -4 0 -0.30 1.00 -4 4 0 -0.50 0.70 -4 4 0 0.80 1.50 3 -4 0 11.20 1.20 3 -4 0 13.40 1.70 3 -4 0 14.70 3.40 3 -4 0 11.40 9.90 -3 4 0 10.30 1.20 -3 4 0 13.10 1.60 2 -4 0 163.48 16.70 2 -4 0 177.68 8.50 -2 4 0 170.78 8.60 -2 4 0 184.18 8.20 1 -4 0 9.60 5.80 1 -4 0 9.40 1.70 1 -4 0 9.20 1.20 -1 4 0 6.80 0.80 -1 4 0 7.70 1.20 0 -4 0 49.90 2.60 0 -4 0 51.89 2.60 0 -4 0 50.49 3.00 0 -4 0 42.50 7.00 0 4 0 53.79 3.10 0 4 0 52.79 2.70 -1 -4 0 1206.08 53.59 -1 -4 0 1299.37 57.09 -1 -4 0 1274.07 53.69 -1 -4 0 1196.98 53.29 1 4 0 1271.87 53.59 1 4 0 1229.78 53.19 1 4 0 1245.48 53.39 -2 -4 0 112.69 5.20 -2 -4 0 116.79 5.00 -2 -4 0 127.89 9.50 -2 -4 0 106.49 6.00 2 4 0 105.39 5.00 2 4 0 104.89 5.20 2 4 0 114.59 5.90 -3 -4 0 1.40 1.60 -3 -4 0 1.30 0.40 3 4 0 0.50 0.70 3 4 0 1.80 0.60 -4 -4 0 280.57 14.10 -4 -4 0 282.17 12.50 4 4 0 292.27 12.70 4 4 0 276.97 12.80 4 4 0 278.27 16.20 -5 -4 0 311.47 15.70 -5 -4 0 298.27 13.70 5 4 0 322.67 14.20 5 4 0 301.17 17.90 -6 -4 0 46.30 5.20 -6 -4 0 50.09 2.70 6 4 0 38.10 6.90 6 4 0 35.30 3.00 -7 -4 0 26.30 5.00 -7 -4 0 27.20 2.20 7 4 0 26.80 2.80 7 4 0 28.20 6.70 -8 -4 0 24.70 5.40 8 4 0 25.80 7.50 8 4 0 25.80 3.10 5 -5 0 -5.70 11.60 5 -5 0 7.00 4.30 5 -5 0 9.20 2.10 -5 5 0 8.50 1.50 4 -5 0 -5.00 10.40 4 -5 0 4.70 3.30 4 -5 0 5.10 1.60 -4 5 0 8.10 1.30 3 -5 0 84.59 4.90 3 -5 0 60.09 13.00 3 -5 0 79.29 7.50 -3 5 0 85.79 4.40 2 -5 0 279.57 22.00 2 -5 0 314.87 14.10 -2 5 0 318.37 14.40 -2 5 0 293.37 13.70 1 -5 0 64.39 10.60 1 -5 0 75.69 4.80 1 -5 0 82.99 4.30 -1 5 0 78.79 4.00 -1 5 0 75.69 4.50 0 -5 0 34.80 2.50 0 -5 0 49.90 8.40 0 5 0 36.80 2.20 0 5 0 36.30 2.70 -1 -5 0 232.18 15.60 -1 -5 0 235.28 11.00 -1 -5 0 231.48 11.00 1 5 0 235.28 10.90 1 5 0 257.67 10.70 1 5 0 235.88 10.50 -2 -5 0 675.03 30.60 -2 -5 0 735.23 31.10 2 5 0 637.24 30.30 2 5 0 734.63 30.20 2 5 0 718.83 30.90 -3 -5 0 2.90 1.90 -3 -5 0 2.20 0.50 3 5 0 2.30 0.80 3 5 0 3.10 0.60 -4 -5 0 2.30 0.60 -4 -5 0 0.60 1.70 4 5 0 2.10 0.90 -5 -5 0 304.57 13.60 -5 -5 0 315.27 15.90 5 5 0 304.27 14.10 5 5 0 291.27 18.30 -6 -5 0 14.10 1.40 -6 -5 0 12.70 3.60 6 5 0 10.70 5.50 6 5 0 14.10 1.90 -7 -5 0 15.60 4.40 -7 -5 0 13.20 1.60 7 5 0 7.00 5.80 7 5 0 11.10 1.90 4 -6 0 1.40 3.90 4 -6 0 -3.60 11.50 -4 6 0 5.00 1.30 3 -6 0 19.20 2.30 3 -6 0 23.60 11.90 3 -6 0 18.80 4.50 2 -6 0 51.79 12.50 2 -6 0 67.09 4.20 -2 6 0 70.39 3.80 1 -6 0 5.30 8.10 1 -6 0 4.70 2.00 1 -6 0 7.90 1.50 -1 6 0 4.60 0.90 -1 6 0 4.00 1.50 0 -6 0 46.10 3.10 0 -6 0 48.60 9.70 0 -6 0 48.80 5.40 0 6 0 44.90 2.70 0 6 0 42.90 3.30 -1 -6 0 57.89 3.50 -1 -6 0 78.99 10.30 -1 -6 0 54.09 3.50 1 6 0 56.99 3.10 1 6 0 56.49 2.90 1 6 0 55.99 3.30 -2 -6 0 39.70 3.40 -2 -6 0 35.70 7.80 -2 -6 0 43.90 2.90 2 6 0 39.60 2.50 2 6 0 39.00 2.20 2 6 0 47.10 3.30 -3 -6 0 99.79 5.90 -3 -6 0 117.39 6.90 3 6 0 117.89 5.70 3 6 0 118.79 5.40 -4 -6 0 4.20 2.30 -4 -6 0 1.80 0.60 4 6 0 2.70 0.90 -5 -6 0 0.40 0.50 -5 -6 0 1.60 2.40 5 6 0 -0.10 0.80 -6 -6 0 22.50 1.80 -6 -6 0 26.20 4.60 6 6 0 29.70 2.60 -7 -6 0 0.30 0.70 -7 -6 0 -1.90 3.30 7 6 0 0.70 1.30 4 -7 0 -12.70 11.70 4 -7 0 -3.30 3.50 -4 7 0 -0.40 1.00 3 -7 0 9.40 4.20 3 -7 0 -5.30 10.30 -3 7 0 2.30 1.10 2 -7 0 17.00 2.20 2 -7 0 23.20 11.60 -2 7 0 20.30 2.00 1 -7 0 174.88 19.10 1 -7 0 183.18 8.90 -1 7 0 176.18 8.50 0 -7 0 8.50 7.40 0 -7 0 3.50 1.30 0 -7 0 6.80 3.50 0 7 0 2.30 0.90 0 7 0 5.20 1.70 -1 -7 0 1.60 1.20 -1 -7 0 -0.40 1.00 -1 -7 0 -0.50 6.40 1 7 0 0.20 0.90 1 7 0 1.60 0.60 1 7 0 1.10 0.70 -2 -7 0 130.09 6.60 -2 -7 0 131.09 13.70 -2 -7 0 134.89 7.10 2 7 0 125.79 6.80 2 7 0 128.69 6.20 2 7 0 117.79 5.90 -3 -7 0 6.90 1.50 -3 -7 0 3.20 2.00 3 7 0 5.90 1.10 3 7 0 4.70 0.80 -4 -7 0 0.80 1.30 -4 -7 0 -1.20 2.00 4 7 0 0.50 0.80 -5 -7 0 86.49 7.30 -5 -7 0 99.99 4.90 5 7 0 103.59 5.40 -6 -7 0 56.79 3.10 -6 -7 0 54.29 6.40 6 7 0 50.09 3.60 -7 -7 0 2.20 3.80 7 7 0 1.50 1.40 3 -8 0 1.80 4.00 3 -8 0 4.40 12.30 -3 8 0 0.60 1.10 2 -8 0 3.40 11.20 -2 8 0 1.40 1.10 1 -8 0 -2.10 9.70 0 -8 0 8.80 9.40 0 8 0 3.70 1.00 -1 -8 0 -0.20 1.20 -1 -8 0 -0.30 8.00 1 8 0 1.50 0.80 -2 -8 0 123.09 7.10 -2 -8 0 144.39 15.70 -2 -8 0 127.99 6.80 2 8 0 127.19 6.30 -3 -8 0 79.99 5.10 -3 -8 0 84.49 6.00 -3 -8 0 97.19 13.30 3 8 0 82.69 4.50 -4 -8 0 -0.20 2.30 4 8 0 2.60 1.10 -5 -8 0 44.20 5.40 5 8 0 48.70 3.30 -6 -8 0 133.69 9.70 6 8 0 122.19 6.70 1 -9 0 18.30 12.10 -1 9 0 26.00 2.40 0 -9 0 1.50 10.30 -1 -9 0 -5.30 7.90 1 9 0 2.20 1.00 -2 -9 0 15.10 8.60 2 9 0 18.30 1.90 -3 -9 0 52.89 5.20 -3 -9 0 45.90 10.80 3 9 0 52.19 3.40 -4 -9 0 5.30 3.00 -4 -9 0 15.80 8.30 4 9 0 7.30 1.50 -5 -9 0 -3.90 2.50 5 9 0 -0.40 1.10 -1 -10 0 11.30 11.10 -2 -10 0 8.50 10.30 2 10 0 14.30 1.80 -3 -10 0 26.90 10.90 3 10 0 56.49 3.60 -4 -10 0 11.60 9.70 4 10 0 12.10 1.90 2 10 -1 0.30 1.00 -2 -10 1 5.00 9.60 5 9 -1 0.10 1.10 -5 -9 1 -4.10 2.70 4 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-11 10.20 8.20 2 0 11 12.40 4.90 -3 0 -11 28.80 8.80 3 0 11 17.00 5.50 2 -1 -11 14.70 1.90 -2 1 11 13.30 3.90 1 -1 -11 24.20 2.10 1 -1 -11 11.40 7.60 -1 1 11 19.90 3.70 0 -1 -11 4.10 1.10 0 -1 -11 3.40 7.50 0 1 11 4.50 2.70 -1 -1 -11 6.90 6.80 -1 -1 -11 8.90 1.40 1 1 11 13.10 4.00 -2 -1 -11 37.00 9.70 -2 -1 -11 34.30 2.70 2 1 11 35.80 6.10 -3 -1 -11 14.30 2.00 -3 -1 -11 7.70 7.40 3 1 11 25.40 6.20 -4 -1 -11 -1.70 6.60 4 1 11 -1.00 5.30 2 -2 -11 1.30 1.50 -2 2 11 0.50 2.70 1 -2 -11 13.70 1.90 1 -2 -11 9.50 7.20 -1 2 11 8.30 3.10 0 -2 -11 11.60 1.80 0 -2 -11 16.20 7.80 -1 -2 -11 -0.40 5.80 -1 -2 -11 -0.30 1.20 1 2 11 2.60 3.40 -2 -2 -11 11.00 1.80 -2 -2 -11 12.50 7.30 2 2 11 8.00 4.20 -3 -2 -11 24.50 2.60 -3 -2 -11 15.60 7.20 3 2 11 16.10 5.20 -4 -2 -11 2.70 7.10 -4 -2 -11 -0.10 1.50 4 2 11 -1.90 4.10 2 -3 -11 0.10 1.50 -2 3 11 0.30 2.60 1 -3 -11 -3.20 6.30 1 -3 -11 3.30 1.50 -1 3 11 1.90 2.40 0 -3 -11 17.60 2.20 0 -3 -11 22.70 7.90 -1 -3 -11 7.90 6.10 -1 -3 -11 0.90 1.40 -2 -3 -11 1.60 1.40 -2 -3 -11 -5.40 5.60 2 3 11 4.70 3.90 -3 -3 -11 -0.60 6.60 -3 -3 -11 6.80 1.90 3 3 11 -3.60 4.00 -4 -3 -11 2.10 1.80 -4 -3 -11 8.40 7.30 4 3 11 3.90 5.10 2 -4 -11 3.70 1.80 -2 4 11 4.70 3.20 1 -4 -11 3.40 1.70 1 -4 -11 7.80 6.60 -1 4 11 3.00 2.50 0 -4 -11 2.90 1.60 0 -4 -11 -4.50 5.40 -1 -4 -11 -2.90 5.40 -1 -4 -11 0.80 1.50 -2 -4 -11 -1.50 1.30 -2 -4 -11 1.80 6.00 2 4 11 4.70 3.80 -3 -4 -11 31.70 8.00 -3 -4 -11 18.20 2.60 3 4 11 19.20 5.40 -4 -4 -11 18.30 2.80 -4 -4 -11 19.30 7.90 4 4 11 23.70 6.30 -5 -4 -11 1.10 0.80 -5 -4 -11 4.20 6.40 5 4 11 5.10 5.60 2 -5 -11 2.60 1.90 -2 5 11 1.70 3.00 1 -5 -11 1.40 1.70 1 -5 -11 7.30 6.10 -1 5 11 -1.50 2.20 0 -5 -11 13.70 6.20 0 -5 -11 9.70 2.10 -1 -5 -11 23.20 3.00 -1 -5 -11 34.00 8.10 -2 -5 -11 11.10 2.20 -2 -5 -11 15.90 6.90 2 5 11 20.90 5.00 -3 -5 -11 6.50 5.80 -3 -5 -11 9.70 2.20 3 5 11 9.80 5.00 -4 -5 -11 5.50 2.20 -4 -5 -11 3.80 6.10 4 5 11 3.10 5.10 -5 -5 -11 2.00 2.10 -5 -5 -11 4.60 7.00 5 5 11 -3.30 5.30 1 -6 -11 1.30 5.80 1 -6 -11 1.20 1.90 -1 6 11 1.90 2.80 0 -6 -11 9.80 5.80 0 -6 -11 13.50 2.50 -1 -6 -11 1.60 5.40 -1 -6 -11 1.00 1.80 -2 -6 -11 -1.00 1.60 -2 -6 -11 1.10 5.40 2 6 11 -1.30 3.80 -3 -6 -11 7.40 2.20 -3 -6 -11 16.20 6.90 3 6 11 6.80 5.00 -4 -6 -11 14.60 2.80 -4 -6 -11 15.10 7.00 4 6 11 16.70 5.90 -5 -6 -11 5.60 2.40 -5 -6 -11 -0.90 5.90 5 6 11 8.50 6.20 0 -7 -11 6.00 5.70 0 -7 -11 1.40 1.90 -1 -7 -11 1.30 2.00 -1 -7 -11 1.40 5.20 -2 -7 -11 -0.40 5.10 -2 -7 -11 0.60 1.90 -3 -7 -11 -1.00 5.30 -3 -7 -11 3.50 2.20 3 7 11 3.00 4.80 -4 -7 -11 -0.80 6.10 -4 -7 -11 2.80 2.30 4 7 11 8.20 5.50 -1 -8 -11 7.90 5.70 -1 -8 -11 4.00 2.30 -2 -8 -11 3.00 2.20 -2 -8 -11 5.60 5.50 -3 -8 -11 1.60 2.30 -3 -8 -11 2.20 5.80 3 8 11 0.40 4.70 -4 -8 -11 1.10 2.20 -4 -8 -11 -8.90 5.70 4 8 11 9.40 5.90 0 -1 -12 1.70 8.50 0 1 12 0.50 2.60 -1 -1 -12 -2.80 7.00 -2 -1 -12 16.10 9.50 1 -2 -12 19.80 8.80 1 -2 -12 19.80 2.30 -1 2 12 16.00 3.70 0 -2 -12 3.40 1.40 0 -2 -12 6.10 7.70 0 2 12 3.90 2.90 -1 -2 -12 -0.30 1.20 -1 -2 -12 -1.00 6.90 -2 -2 -12 9.00 8.20 -2 -2 -12 10.40 1.80 -3 -2 -12 9.00 1.90 -3 -2 -12 11.10 8.90 3 2 12 10.30 5.40 1 -3 -12 4.60 7.70 1 -3 -12 3.40 1.60 -1 3 12 3.40 3.10 0 -3 -12 4.10 1.60 0 -3 -12 -5.10 7.20 -1 -3 -12 5.60 7.30 -1 -3 -12 1.20 1.50 -2 -3 -12 6.50 1.80 -2 -3 -12 12.80 7.50 -3 -3 -12 4.90 1.80 -3 -3 -12 2.40 7.40 3 3 12 -1.20 4.90 1 -4 -12 -1.10 6.80 1 -4 -12 0.70 1.60 -1 4 12 1.00 2.60 0 -4 -12 5.50 1.90 0 -4 -12 13.10 7.60 -1 -4 -12 -0.30 1.50 -1 -4 -12 8.40 7.30 -2 -4 -12 4.30 6.40 -2 -4 -12 0.70 1.60 -3 -4 -12 6.50 2.00 -3 -4 -12 5.60 7.00 3 4 12 4.10 4.90 0 -5 -12 1.20 1.70 0 -5 -12 3.50 6.70 -1 -5 -12 4.00 6.90 -1 -5 -12 2.70 1.90 -2 -5 -12 21.60 2.90 -2 -5 -12 26.90 8.40 -3 -5 -12 10.20 7.90 -3 -5 -12 11.40 2.50 3 5 12 8.10 5.10 -4 -5 -12 3.40 6.50 -4 -5 -12 1.20 2.00 4 5 12 0.80 5.20 0 -6 -12 10.30 2.50 0 -6 -12 3.50 6.00 -1 -6 -12 3.00 2.10 -1 -6 -12 -0.10 6.20 -2 -6 -12 3.80 6.60 -2 -6 -12 -1.40 1.90 -3 -6 -12 3.10 6.80 -3 -6 -12 2.50 2.10 3 6 12 8.60 7.00 -1 -7 -12 5.50 6.20 -1 -7 -12 3.00 2.10 -2 -7 -12 -1.10 2.00 -2 -7 -12 1.00 5.80 -3 -7 -12 -1.80 2.00 -3 -7 -12 -4.50 5.80 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 61465 _shelx_res_file ; TITL AGL160_a.res in P-1 AGL160_A.res created by SHELXL-2019/1 at 16:30:03 on 11-May-2023 REM Old TITL AGL160 in P-1 REM SHELXT solution in P-1 REM R1 0.185, Rweak 0.007, Alpha 0.096, Orientation as input REM Formula found by SHELXT: C14 N8 O2 S2 Ni CELL 0.71073 6.5394 8.9611 10.2020 67.965 79.666 70.349 ZERR 1.000 0.0011 0.0015 0.0015 0.005 0.006 0.006 LATT 1 SFAC C H N O S NI UNIT 14 20 6 4 2 1 TEMP 23.000 SIZE 0.26 0.21 0.12 L.S. 24 BOND $H LIST 4 FMAP 2 PLAN 20 CONF ACTA OMIT 0 0 1 OMIT 0 1 0 WGHT 0.045900 FVAR 0.66837 NI1 6 0.500000 0.000000 0.500000 10.50000 0.03368 0.03706 = 0.03876 0.00392 -0.00740 -0.01571 S1 5 0.215518 0.087803 0.377253 11.00000 0.04282 0.04771 = 0.05861 0.01500 -0.01999 -0.02483 O1 4 0.820620 0.487379 0.419258 11.00000 0.06884 0.05331 = 0.06150 -0.00807 -0.01909 -0.03084 O2 4 0.761969 0.326130 0.057369 11.00000 0.05595 0.04395 = 0.05749 -0.01163 0.00643 -0.02255 AFIX 3 H2O 2 0.634939 0.350050 0.108389 11.00000 -1.50000 AFIX 0 N1 3 0.537463 0.216652 0.396894 11.00000 0.03465 0.04228 = 0.03522 0.00235 -0.00704 -0.01570 N2 3 0.432047 0.317847 0.272626 11.00000 0.04193 0.04350 = 0.03677 0.00398 -0.00945 -0.02134 N3 3 0.159468 0.356235 0.142860 11.00000 0.05050 0.05674 = 0.05113 0.01212 -0.02231 -0.02931 AFIX 3 H3A 2 0.195718 0.448305 0.083360 11.00000 -1.20000 H3B 2 0.032648 0.349515 0.126510 11.00000 -1.20000 AFIX 0 C1 1 0.674664 0.453936 0.359195 11.00000 0.04816 0.04444 = 0.04350 -0.01144 -0.00315 -0.02017 C2 1 0.820675 0.648024 0.342366 11.00000 0.08676 0.05366 = 0.07836 -0.01715 -0.01208 -0.03845 AFIX 43 H2 2 0.905332 0.703098 0.359617 11.00000 -1.20000 AFIX 0 C3 1 0.684652 0.716207 0.239631 11.00000 0.09522 0.04265 = 0.06709 -0.00684 -0.01352 -0.03078 AFIX 43 H3 2 0.658018 0.824589 0.173586 11.00000 -1.20000 AFIX 0 C4 1 0.587190 0.592617 0.249362 11.00000 0.06747 0.04024 = 0.05400 -0.00634 -0.01524 -0.01907 AFIX 43 H4 2 0.483563 0.604491 0.191646 11.00000 -1.20000 AFIX 0 C5 1 0.653826 0.288109 0.431138 11.00000 0.04569 0.04351 = 0.03662 -0.00046 -0.00897 -0.01711 AFIX 43 H5 2 0.732223 0.223902 0.511529 11.00000 -1.20000 AFIX 0 C6 1 0.274996 0.266532 0.256801 11.00000 0.03502 0.04079 = 0.03910 0.00173 -0.00502 -0.01521 C7 1 0.812212 0.161633 0.056271 11.00000 0.10098 0.05517 = 0.11107 -0.03578 -0.00295 -0.01924 AFIX 137 H7A 2 0.683980 0.143664 0.039468 11.00000 -1.50000 H7B 2 0.864640 0.082516 0.146089 11.00000 -1.50000 H7C 2 0.922412 0.146101 -0.017494 11.00000 -1.50000 AFIX 0 HKLF 4 REM AGL160_a.res in P-1 REM wR2 = 0.0875, GooF = S = 1.035, Restrained GooF = 1.035 for all data REM R1 = 0.0318 for 1633 Fo > 4sig(Fo) and 0.0475 for all 2134 data REM 125 parameters refined using 0 restraints END WGHT 0.0441 0.0095 REM Highest difference peak 0.253, deepest hole -0.208, 1-sigma level 0.049 Q1 1 0.7153 0.3615 -0.0015 11.00000 0.05 0.25 Q2 1 0.3940 0.2964 0.2536 11.00000 0.05 0.24 Q3 1 0.3735 0.0743 0.3729 11.00000 0.05 0.22 Q4 1 0.6563 0.2237 0.3811 11.00000 0.05 0.21 Q5 1 0.2569 0.1852 0.3051 11.00000 0.05 0.21 Q6 1 0.3270 0.0497 0.3299 11.00000 0.05 0.20 Q7 1 0.7975 0.1738 -0.0680 11.00000 0.05 0.20 Q8 1 0.2247 0.0404 0.2672 11.00000 0.05 0.19 Q9 1 0.6948 0.4869 0.3906 11.00000 0.05 0.19 Q10 1 0.4699 0.3695 0.2186 11.00000 0.05 0.19 Q11 1 0.0298 0.2615 0.1713 11.00000 0.05 0.18 Q12 1 0.3690 0.3651 0.3136 11.00000 0.05 0.18 Q13 1 0.9451 0.1640 0.2478 11.00000 0.05 0.17 Q14 1 0.3124 0.0990 0.4764 11.00000 0.05 0.16 Q15 1 0.9527 0.6486 0.4246 11.00000 0.05 0.16 Q16 1 0.7210 0.8261 0.1180 11.00000 0.05 0.15 Q17 1 0.7729 0.0591 0.1417 11.00000 0.05 0.15 Q18 1 0.7811 0.4390 0.4688 11.00000 0.05 0.15 Q19 1 0.4878 -0.0006 0.5349 11.00000 0.05 0.15 Q20 1 0.6848 0.7171 0.3048 11.00000 0.05 0.14 ; _shelx_res_checksum 2999 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ni Ni1 0.500000 0.000000 0.500000 0.03949(16) Uani d 1 . . S S1 0.21552(9) 0.08780(8) 0.37725(6) 0.0544(2) Uani d 1 . . O O1 0.8206(3) 0.4874(2) 0.41926(18) 0.0592(5) Uani d 1 . . O O2 0.7620(3) 0.3261(2) 0.05737(16) 0.0534(4) Uani d 1 . . H H2O 0.634939 0.350050 0.108389 0.080 Uiso d 1 . . N N1 0.5375(3) 0.2167(2) 0.39689(17) 0.0403(4) Uani d 1 . . N N2 0.4320(3) 0.3178(2) 0.27263(18) 0.0428(4) Uani d 1 . . N N3 0.1595(3) 0.3562(2) 0.1429(2) 0.0558(6) Uani d 1 . . H H3A 0.195718 0.448305 0.083360 0.067 Uiso d 1 . . H H3B 0.032648 0.349515 0.126510 0.067 Uiso d 1 . . C C1 0.6747(4) 0.4539(3) 0.3592(2) 0.0446(5) Uani d 1 . . C C2 0.8207(5) 0.6480(3) 0.3424(3) 0.0688(8) Uani d 1 . . H H2 0.905332 0.703098 0.359617 0.083 Uiso calc 1 . . C C3 0.6847(5) 0.7162(3) 0.2396(3) 0.0679(8) Uani d 1 . . H H3 0.658018 0.824589 0.173586 0.082 Uiso calc 1 . . C C4 0.5872(4) 0.5926(3) 0.2494(3) 0.0544(6) Uani d 1 . . H H4 0.483563 0.604491 0.191646 0.065 Uiso calc 1 . . C C5 0.6538(3) 0.2881(3) 0.4311(2) 0.0440(5) Uani d 1 . . H H5 0.732223 0.223902 0.511529 0.053 Uiso calc 1 . . C C6 0.2750(3) 0.2665(3) 0.2568(2) 0.0415(5) Uani d 1 . . C C7 0.8122(6) 0.1616(4) 0.0563(3) 0.0883(10) Uani d 1 . . H H7A 0.683980 0.143664 0.039468 0.132 Uiso calc 1 . . H H7B 0.864640 0.082516 0.146089 0.132 Uiso calc 1 . . H H7C 0.922412 0.146101 -0.017494 0.132 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 Ni1 0.0337(2) 0.0371(3) 0.0388(2) -0.01571(17) -0.00740(15) 0.00392(17) S1 0.0428(3) 0.0477(4) 0.0586(4) -0.0248(3) -0.0200(3) 0.0150(3) O1 0.0688(12) 0.0533(11) 0.0615(11) -0.0308(9) -0.0191(8) -0.0081(8) O2 0.0559(10) 0.0439(10) 0.0575(10) -0.0225(8) 0.0064(8) -0.0116(7) N1 0.0346(9) 0.0423(10) 0.0352(9) -0.0157(8) -0.0070(7) 0.0024(8) N2 0.0419(10) 0.0435(11) 0.0368(10) -0.0213(8) -0.0095(8) 0.0040(8) N3 0.0505(12) 0.0567(13) 0.0511(11) -0.0293(10) -0.0223(9) 0.0121(10) C1 0.0482(13) 0.0444(13) 0.0435(12) -0.0202(10) -0.0031(10) -0.0114(11) C2 0.087(2) 0.0537(17) 0.078(2) -0.0385(15) -0.0121(16) -0.0171(15) C3 0.095(2) 0.0426(15) 0.0671(18) -0.0308(15) -0.0135(16) -0.0068(13) C4 0.0675(16) 0.0402(14) 0.0540(15) -0.0191(12) -0.0152(12) -0.0063(12) C5 0.0457(12) 0.0435(13) 0.0366(12) -0.0171(10) -0.0090(9) -0.0005(10) C6 0.0350(11) 0.0408(12) 0.0391(12) -0.0152(9) -0.0050(9) 0.0017(10) C7 0.101(3) 0.0552(19) 0.111(3) -0.0192(17) -0.003(2) -0.0358(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 '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 Ni1 N1 . 2_656 180.0 ? N1 Ni1 S1 . . 85.69(5) ? N1 Ni1 S1 2_656 . 94.31(5) ? N1 Ni1 S1 . 2_656 94.31(5) ? N1 Ni1 S1 2_656 2_656 85.69(5) ? S1 Ni1 S1 . 2_656 180.0 ? C6 S1 Ni1 . . 95.83(7) ? C2 O1 C1 . . 106.13(18) ? C7 O2 H2O . . 109.2 ? C5 N1 N2 . . 112.86(16) ? C5 N1 Ni1 . . 126.69(14) ? N2 N1 Ni1 . . 120.44(13) ? C6 N2 N1 . . 112.74(15) ? C6 N3 H3A . . 116.5 ? C6 N3 H3B . . 127.8 ? H3A N3 H3B . . 114.4 ? C4 C1 O1 . . 109.12(19) ? C4 C1 C5 . . 138.1(2) ? O1 C1 C5 . . 112.71(19) ? C3 C2 O1 . . 111.2(2) ? C3 C2 H2 . . 124.4 ? O1 C2 H2 . . 124.4 ? C2 C3 C4 . . 107.0(2) ? C2 C3 H3 . . 126.5 ? C4 C3 H3 . . 126.5 ? C1 C4 C3 . . 106.5(2) ? C1 C4 H4 . . 126.7 ? C3 C4 H4 . . 126.7 ? N1 C5 C1 . . 127.45(19) ? N1 C5 H5 . . 116.3 ? C1 C5 H5 . . 116.3 ? N2 C6 N3 . . 117.99(17) ? N2 C6 S1 . . 122.47(15) ? N3 C6 S1 . . 119.54(16) ? O2 C7 H7A . . 109.5 ? O2 C7 H7B . . 109.5 ? H7A C7 H7B . . 109.5 ? O2 C7 H7C . . 109.5 ? H7A C7 H7C . . 109.5 ? H7B C7 H7C . . 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 Ni1 N1 . 1.9055(17) ? Ni1 N1 2_656 1.9055(17) ? Ni1 S1 . 2.1818(6) ? Ni1 S1 2_656 2.1818(6) ? S1 C6 . 1.731(2) ? O1 C2 . 1.357(3) ? O1 C1 . 1.384(3) ? O2 C7 . 1.402(3) ? O2 H2O . 0.9032 ? N1 C5 . 1.305(3) ? N1 N2 . 1.391(2) ? N2 C6 . 1.313(3) ? N3 C6 . 1.332(3) ? N3 H3A . 0.8997 ? N3 H3B . 0.9000 ? C1 C4 . 1.354(3) ? C1 C5 . 1.431(3) ? C2 C3 . 1.323(4) ? C2 H2 . 0.9300 ? C3 C4 . 1.419(3) ? C3 H3 . 0.9300 ? C4 H4 . 0.9300 ? C5 H5 . 0.9300 ? C7 H7A . 0.9600 ? C7 H7B . 0.9600 ? C7 H7C . 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 _geom_hbond_publ_flag O2 H2O N2 . 0.90 1.94 2.788(3) 156 yes N3 H3A O2 2_665 0.90 2.07 2.964(3) 173 yes N3 H3B O2 1_455 0.90 2.12 3.009(3) 171 yes C4 H4 N2 . 0.93 2.51 2.882(3) 104 no C5 H5 S1 2_656 0.93 2.51 3.102(3) 121 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 C5 N1 N2 C6 . . . . -163.93(19) ? Ni1 N1 N2 C6 . . . . 15.0(2) ? C2 O1 C1 C4 . . . . -0.7(3) ? C2 O1 C1 C5 . . . . -179.0(2) ? C1 O1 C2 C3 . . . . 0.3(3) ? O1 C2 C3 C4 . . . . 0.2(3) ? O1 C1 C4 C3 . . . . 0.8(3) ? C5 C1 C4 C3 . . . . 178.5(3) ? C2 C3 C4 C1 . . . . -0.6(3) ? N2 N1 C5 C1 . . . . 2.4(3) ? Ni1 N1 C5 C1 . . . . -176.40(17) ? C4 C1 C5 N1 . . . . 5.6(5) ? O1 C1 C5 N1 . . . . -176.8(2) ? N1 N2 C6 N3 . . . . 178.56(19) ? N1 N2 C6 S1 . . . . -1.8(3) ? Ni1 S1 C6 N2 . . . . -8.9(2) ? Ni1 S1 C6 N3 . . . . 170.73(18) ? _cod_database_fobs_code 2022803