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window.CIF_2222708 = "#------------------------------------------------------------------------------\n#$Date: 2016-02-20 22:30:07 +0200 (\u0441\u0431, 20 \u043B\u044E\u0442 2016) $\n#$Revision: 176789 $\n#$URL: svn://crystallography.net/cod/cif/2/22/27/2222708.cif $\n#------------------------------------------------------------------------------\n#\n# This file is available in the Crystallography Open Database (COD),\n# http://www.crystallography.net/. The original data for this entry\n# were provided by IUCr Journals, http://journals.iucr.org/.\n#\n# The file may be used within the scientific community so long as\n# proper attribution is given to the journal article from which the\n# data were obtained.\n#\ndata_2222708\nloop_\n_publ_author_name\n'Mufakkar, Muhammad'\n'Tahir, M. Nawaz'\n'Ahmad, Saeed'\n'Shaheen, Muhammad Ashraf'\n'Waheed, Abdul'\n_publ_section_title\n;\n Bromidobis(<i>N</i>,<i>N</i>'-diphenylthiourea-k<i>S</i>)copper(I)\n monohydrate\n;\n_journal_coeditor_code HB5021\n_journal_issue 8\n_journal_name_full 'Acta Crystallographica Section E'\n_journal_page_first m892\n_journal_page_last m893\n_journal_paper_doi 10.1107/S1600536809026038\n_journal_volume 65\n_journal_year 2009\n_chemical_formula_iupac '[Cu Br (C13 H12 N2 S)2], H2 O'\n_chemical_formula_moiety 'C26 H24 Br Cu N4 S2, H2 O'\n_chemical_formula_sum 'C26 H26 Br Cu N4 O S2'\n_chemical_formula_weight 618.08\n_chemical_name_systematic\n;Bromidobis(<i>N</i>,<i>N</i>'-diphenylthiourea-k<i>S</i>)copper(I)\n monohydrate\n;\n_space_group_IT_number 2\n_symmetry_cell_setting triclinic\n_symmetry_space_group_name_Hall '-P 1'\n_symmetry_space_group_name_H-M 'P -1'\n_atom_sites_solution_hydrogens geom\n_atom_sites_solution_primary direct\n_atom_sites_solution_secondary difmap\n_audit_creation_method SHELXL-97\n_cell_angle_alpha 89.345(2)\n_cell_angle_beta 73.1540(10)\n_cell_angle_gamma 69.225(2)\n_cell_formula_units_Z 2\n_cell_length_a 9.6195(5)\n_cell_length_b 12.1937(6)\n_cell_length_c 12.7969(6)\n_cell_measurement_reflns_used 6568\n_cell_measurement_temperature 296(2)\n_cell_measurement_theta_max 28.26\n_cell_measurement_theta_min 2.33\n_cell_volume 1336.20(12)\n_computing_cell_refinement 'SAINT (Bruker, 2007)'\n_computing_data_collection 'APEX2 (Bruker, 2007)'\n_computing_data_reduction 'SAINT (Bruker, 2007)'\n_computing_molecular_graphics\n'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'\n_computing_publication_material\n;\nWinGX (Farrugia, 1999) and PLATON (Spek, 2009)\n;\n_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'\n_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'\n_diffrn_ambient_temperature 296(2)\n_diffrn_detector_area_resol_mean 7.40\n_diffrn_measured_fraction_theta_full 0.997\n_diffrn_measured_fraction_theta_max 0.994\n_diffrn_measurement_device_type 'Bruker Kappa APEXII CCD'\n_diffrn_measurement_method w\n_diffrn_radiation_monochromator graphite\n_diffrn_radiation_source 'fine-focus sealed tube'\n_diffrn_radiation_type MoKa\n_diffrn_radiation_wavelength 0.71073\n_diffrn_reflns_av_R_equivalents 0.0244\n_diffrn_reflns_av_sigmaI/netI 0.0220\n_diffrn_reflns_limit_h_max 12\n_diffrn_reflns_limit_h_min -12\n_diffrn_reflns_limit_k_max 16\n_diffrn_reflns_limit_k_min -16\n_diffrn_reflns_limit_l_max 15\n_diffrn_reflns_limit_l_min -17\n_diffrn_reflns_number 27804\n_diffrn_reflns_theta_full 28.26\n_diffrn_reflns_theta_max 28.26\n_diffrn_reflns_theta_min 2.33\n_diffrn_standards_number 0\n_exptl_absorpt_coefficient_mu 2.495\n_exptl_absorpt_correction_T_max 0.606\n_exptl_absorpt_correction_T_min 0.509\n_exptl_absorpt_correction_type multi-scan\n_exptl_absorpt_process_details '(SADABS; Bruker, 2005)'\n_exptl_crystal_colour colourless\n_exptl_crystal_density_diffrn 1.536\n_exptl_crystal_density_method 'not measured'\n_exptl_crystal_description prismatic\n_exptl_crystal_F_000 628\n_exptl_crystal_size_max 0.28\n_exptl_crystal_size_mid 0.23\n_exptl_crystal_size_min 0.20\n_refine_diff_density_max 0.467\n_refine_diff_density_min -1.268\n_refine_ls_goodness_of_fit_ref 1.040\n_refine_ls_hydrogen_treatment constr\n_refine_ls_matrix_type full\n_refine_ls_number_parameters 316\n_refine_ls_number_reflns 6568\n_refine_ls_number_restraints 0\n_refine_ls_restrained_S_all 1.040\n_refine_ls_R_factor_all 0.0502\n_refine_ls_R_factor_gt 0.0386\n_refine_ls_shift/su_max 0.000\n_refine_ls_shift/su_mean 0.000\n_refine_ls_structure_factor_coef Fsqd\n_refine_ls_weighting_details\n'calc w=1/[s^2^(Fo^2^)+(0.0609P)^2^+1.6374P] where P=(Fo^2^+2Fc^2^)/3'\n_refine_ls_weighting_scheme calc\n_refine_ls_wR_factor_gt 0.1146\n_refine_ls_wR_factor_ref 0.1217\n_reflns_number_gt 5426\n_reflns_number_total 6568\n_reflns_threshold_expression I>2s(I)\n_cod_data_source_file hb5021.cif\n_cod_data_source_block I\n_cod_depositor_comments\n;\nThe following automatic conversions were performed:\n'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'\naccording to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'\ndictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.\n\nAutomatic conversion script\nId: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius \n\nThe following automatic conversions were performed:\n\n'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'\naccording to /home/saulius/struct/CIF-dictionaries/cif_core.dic\ndictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.\n\nAutomatic conversion script\nId: cif_fix_values 1715 2011-07-08 13:25:40Z adriana \n;\n_cod_original_cell_volume 1336.20(11)\n_cod_database_code 2222708\n_cod_database_fobs_code 2222708\nloop_\n_symmetry_equiv_pos_site_id\n_symmetry_equiv_pos_as_xyz\n1 x,y,z\n2 -x,-y,-z\nloop_\n_atom_site_aniso_label\n_atom_site_aniso_U_11\n_atom_site_aniso_U_22\n_atom_site_aniso_U_33\n_atom_site_aniso_U_12\n_atom_site_aniso_U_13\n_atom_site_aniso_U_23\nBr1 0.0631(2) 0.0397(2) 0.0533(2) -0.0185(2) -0.0129(2) 0.0145(2)\nCu1 0.0378(2) 0.0381(2) 0.0288(2) -0.0137(2) -0.00380(10) 0.00810(10)\nS1 0.0439(4) 0.0281(3) 0.0275(3) -0.0113(3) 0.0041(3) 0.0020(2)\nS2 0.0398(4) 0.0300(3) 0.0285(3) -0.0075(3) -0.0020(3) 0.0107(3)\nN1 0.0369(12) 0.0270(11) 0.0266(10) -0.0108(10) 0.0011(9) 0.0016(8)\nN2 0.0428(13) 0.0266(11) 0.0262(10) -0.0131(10) -0.0043(9) 0.0043(8)\nN3 0.0330(11) 0.0321(12) 0.0272(10) -0.0096(10) -0.0013(9) 0.0078(9)\nN4 0.0356(12) 0.0284(11) 0.0280(11) -0.0072(10) -0.0010(9) 0.0072(9)\nC1 0.0285(12) 0.0262(12) 0.0266(12) -0.0073(10) -0.0060(9) 0.0046(9)\nC2 0.0346(13) 0.0298(13) 0.0237(11) -0.0129(11) -0.0065(10) 0.0062(9)\nC3 0.0377(15) 0.0432(16) 0.0379(15) -0.0174(13) -0.0118(12) 0.0095(12)\nC4 0.061(2) 0.055(2) 0.0535(19) -0.0380(18) -0.0198(16) 0.0120(16)\nC5 0.081(3) 0.0372(18) 0.070(2) -0.0297(19) -0.011(2) 0.0072(17)\nC6 0.052(2) 0.0324(17) 0.082(3) -0.0068(15) -0.0023(19) 0.0101(17)\nC7 0.0370(15) 0.0352(16) 0.0577(19) -0.0126(13) -0.0093(14) 0.0148(14)\nC8 0.0323(13) 0.0262(13) 0.0332(13) -0.0089(10) -0.0093(10) 0.0003(10)\nC9 0.066(2) 0.0290(15) 0.0455(17) -0.0106(14) -0.0203(16) 0.0045(12)\nC10 0.079(3) 0.0293(16) 0.061(2) 0.0008(17) -0.023(2) -0.0063(15)\nC11 0.063(2) 0.0451(19) 0.0463(19) -0.0051(17) -0.0126(16) -0.0163(15)\nC12 0.0524(18) 0.0476(18) 0.0328(14) -0.0154(15) -0.0138(13) 0.0001(13)\nC13 0.0428(16) 0.0317(14) 0.0340(14) -0.0082(12) -0.0122(12) 0.0029(11)\nC14 0.0277(12) 0.0293(13) 0.0276(12) -0.0115(10) -0.0064(9) 0.0066(10)\nC15 0.0318(13) 0.0350(14) 0.0234(11) -0.0086(11) -0.0040(10) 0.0025(10)\nC16 0.0389(15) 0.0413(16) 0.0409(16) -0.0144(13) -0.0095(12) -0.0046(12)\nC17 0.070(2) 0.0355(17) 0.0500(19) -0.0156(16) -0.0150(17) -0.0070(14)\nC18 0.057(2) 0.0422(19) 0.0456(18) 0.0061(16) -0.0153(16) -0.0076(14)\nC19 0.0344(16) 0.065(2) 0.0468(18) -0.0018(15) -0.0127(14) -0.0062(16)\nC20 0.0356(15) 0.0489(18) 0.0384(15) -0.0164(13) -0.0087(12) -0.0002(13)\nC21 0.0342(14) 0.0269(13) 0.0326(13) -0.0080(11) -0.0036(11) 0.0095(10)\nC22 0.060(2) 0.061(2) 0.066(2) -0.0357(19) -0.0326(19) 0.0340(19)\nC23 0.078(3) 0.085(3) 0.071(3) -0.041(3) -0.044(2) 0.044(2)\nC24 0.073(3) 0.051(2) 0.054(2) -0.0160(19) -0.0136(19) 0.0303(17)\nC25 0.087(3) 0.051(2) 0.068(2) -0.042(2) -0.021(2) 0.0278(19)\nC26 0.067(2) 0.0484(19) 0.0520(19) -0.0341(18) -0.0217(17) 0.0159(15)\nO1 0.0479(13) 0.0506(14) 0.0404(12) -0.0115(11) -0.0050(10) 0.0059(10)\nloop_\n_atom_site_type_symbol\n_atom_site_label\n_atom_site_fract_x\n_atom_site_fract_y\n_atom_site_fract_z\n_atom_site_U_iso_or_equiv\n_atom_site_thermal_displace_type\n_atom_site_calc_flag\n_atom_site_refinement_flags\n_atom_site_occupancy\nBr Br1 0.33324(5) 0.31120(3) 0.30610(3) 0.05330(10) Uani . . 1.000\nCu Cu1 0.44586(4) 0.10611(3) 0.26717(3) 0.03650(10) Uani . . 1.000\nS S1 0.38543(9) -0.02233(6) 0.37916(6) 0.0371(2) Uani . . 1.000\nS S2 0.62984(9) 0.00799(6) 0.11533(5) 0.0363(2) Uani . . 1.000\nN N1 0.1849(3) -0.0049(2) 0.57745(18) 0.0329(6) Uani . . 1.000\nN N2 0.2381(3) 0.1621(2) 0.52856(18) 0.0332(7) Uani . . 1.000\nN N3 0.7569(3) 0.0539(2) -0.08459(18) 0.0333(6) Uani . . 1.000\nN N4 0.5479(3) 0.2083(2) 0.02461(19) 0.0340(7) Uani . . 1.000\nC C1 0.2624(3) 0.0486(2) 0.5043(2) 0.0285(7) Uani . . 1.000\nC C2 0.2046(3) -0.1261(2) 0.5679(2) 0.0296(7) Uani . . 1.000\nC C3 0.0747(4) -0.1555(3) 0.5850(3) 0.0389(9) Uani . . 1.000\nC C4 0.0924(5) -0.2732(3) 0.5780(3) 0.0513(11) Uani . . 1.000\nC C5 0.2378(5) -0.3602(3) 0.5535(4) 0.0632(13) Uani . . 1.000\nC C6 0.3667(5) -0.3298(3) 0.5391(4) 0.0621(13) Uani . . 1.000\nC C7 0.3512(4) -0.2133(3) 0.5473(3) 0.0448(10) Uani . . 1.000\nC C8 0.1611(3) 0.2336(2) 0.6302(2) 0.0312(8) Uani . . 1.000\nC C9 0.0889(4) 0.3536(3) 0.6266(3) 0.0481(10) Uani . . 1.000\nC C10 0.0182(5) 0.4277(3) 0.7237(3) 0.0619(13) Uani . . 1.000\nC C11 0.0184(5) 0.3834(3) 0.8227(3) 0.0564(11) Uani . . 1.000\nC C12 0.0909(4) 0.2642(3) 0.8259(3) 0.0449(10) Uani . . 1.000\nC C13 0.1640(4) 0.1892(3) 0.7301(2) 0.0376(8) Uani . . 1.000\nC C14 0.6462(3) 0.0959(2) 0.0114(2) 0.0284(7) Uani . . 1.000\nC C15 0.8697(3) -0.0636(3) -0.1082(2) 0.0321(7) Uani . . 1.000\nC C16 0.8232(4) -0.1582(3) -0.1121(3) 0.0410(9) Uani . . 1.000\nC C17 0.9331(5) -0.2719(3) -0.1320(3) 0.0536(11) Uani . . 1.000\nC C18 1.0894(4) -0.2896(3) -0.1513(3) 0.0552(11) Uani . . 1.000\nC C19 1.1351(4) -0.1968(3) -0.1499(3) 0.0533(10) Uani . . 1.000\nC C20 1.0255(3) -0.0819(3) -0.1277(3) 0.0413(9) Uani . . 1.000\nC C21 0.5400(3) 0.2845(2) -0.0615(2) 0.0337(8) Uani . . 1.000\nC C22 0.4526(4) 0.2811(3) -0.1278(3) 0.0557(12) Uani . . 1.000\nC C23 0.4443(5) 0.3550(4) -0.2108(4) 0.0703(17) Uani . . 1.000\nC C24 0.5207(5) 0.4323(3) -0.2251(3) 0.0628(14) Uani . . 1.000\nC C25 0.6103(5) 0.4334(4) -0.1598(4) 0.0647(14) Uani . . 1.000\nC C26 0.6218(5) 0.3594(3) -0.0775(3) 0.0514(11) Uani . . 1.000\nO O1 0.1532(3) 0.8554(2) 0.29920(19) 0.0501(8) Uani . . 1.000\nH H1N 0.11673 0.03785 0.63566 0.0395 Uiso . . 1.000\nH H2N 0.27483 0.19654 0.47431 0.0399 Uiso . . 1.000\nH H3 -0.02407 -0.09678 0.60112 0.0466 Uiso . . 1.000\nH H3N 0.76077 0.10051 -0.13542 0.0399 Uiso . . 1.000\nH H4 0.00491 -0.29344 0.59005 0.0615 Uiso . . 1.000\nH H4N 0.48508 0.23679 0.08933 0.0408 Uiso . . 1.000\nH H5 0.24930 -0.43899 0.54660 0.0755 Uiso . . 1.000\nH H6 0.46526 -0.38872 0.52367 0.0746 Uiso . . 1.000\nH H7 0.43836 -0.19341 0.53904 0.0537 Uiso . . 1.000\nH H9 0.08789 0.38413 0.55980 0.0576 Uiso . . 1.000\nH H10 -0.02992 0.50831 0.72171 0.0742 Uiso . . 1.000\nH H11 -0.03026 0.43368 0.88744 0.0678 Uiso . . 1.000\nH H12 0.09072 0.23412 0.89305 0.0539 Uiso . . 1.000\nH H13 0.21504 0.10909 0.73246 0.0452 Uiso . . 1.000\nH H16 0.71862 -0.14548 -0.10142 0.0492 Uiso . . 1.000\nH H17 0.90225 -0.33603 -0.13232 0.0645 Uiso . . 1.000\nH H18 1.16340 -0.36590 -0.16526 0.0663 Uiso . . 1.000\nH H19 1.24041 -0.20984 -0.16395 0.0639 Uiso . . 1.000\nH H20 1.05705 -0.01834 -0.12595 0.0495 Uiso . . 1.000\nH H22 0.39907 0.22959 -0.11736 0.0667 Uiso . . 1.000\nH H23 0.38646 0.35207 -0.25697 0.0844 Uiso . . 1.000\nH H24 0.51177 0.48381 -0.27901 0.0757 Uiso . . 1.000\nH H25 0.66422 0.48465 -0.17083 0.0781 Uiso . . 1.000\nH H26 0.68364 0.36004 -0.03368 0.0618 Uiso . . 1.000\nH H1O 0.22282 0.86957 0.31621 0.0601 Uiso . . 1.000\nH H2O 0.19151 0.78537 0.29707 0.0601 Uiso . . 1.000\nloop_\n_atom_type_symbol\n_atom_type_description\n_atom_type_scat_dispersion_real\n_atom_type_scat_dispersion_imag\n_atom_type_scat_source\nC C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'\nH H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'\nN N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'\nO O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'\nS S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'\nloop_\n_geom_angle_atom_site_label_1\n_geom_angle_atom_site_label_2\n_geom_angle_atom_site_label_3\n_geom_angle_site_symmetry_1\n_geom_angle_site_symmetry_2\n_geom_angle_site_symmetry_3\n_geom_angle\n_geom_angle_publ_flag\nBr1 Cu1 S1 . . . 125.03(3) y\nBr1 Cu1 S2 . . . 126.04(3) y\nS1 Cu1 S2 . . . 108.93(3) y\nCu1 S1 C1 . . . 110.49(9) no\nCu1 S2 C14 . . . 111.94(9) no\nH1O O1 H2O . . . 96.00 no\nC1 N1 C2 . . . 126.0(2) no\nC1 N2 C8 . . . 129.7(2) no\nC14 N3 C15 . . . 124.0(2) no\nC14 N4 C21 . . . 124.7(2) no\nC1 N1 H1N . . . 117.00 no\nC2 N1 H1N . . . 117.00 no\nC8 N2 H2N . . . 115.00 no\nC1 N2 H2N . . . 115.00 no\nC14 N3 H3N . . . 118.00 no\nC15 N3 H3N . . . 118.00 no\nC21 N4 H4N . . . 118.00 no\nC14 N4 H4N . . . 118.00 no\nS1 C1 N2 . . . 119.5(2) no\nN1 C1 N2 . . . 118.9(2) no\nS1 C1 N1 . . . 121.50(19) no\nC3 C2 C7 . . . 120.4(3) no\nN1 C2 C3 . . . 119.0(3) no\nN1 C2 C7 . . . 120.6(3) no\nC2 C3 C4 . . . 119.4(4) no\nC3 C4 C5 . . . 120.6(4) no\nC4 C5 C6 . . . 119.5(4) no\nC5 C6 C7 . . . 120.8(4) no\nC2 C7 C6 . . . 119.3(4) no\nN2 C8 C9 . . . 117.3(2) no\nC9 C8 C13 . . . 119.9(3) no\nN2 C8 C13 . . . 122.7(2) no\nC8 C9 C10 . . . 119.3(3) no\nC9 C10 C11 . . . 120.7(3) no\nC10 C11 C12 . . . 119.8(3) no\nC11 C12 C13 . . . 120.4(3) no\nC8 C13 C12 . . . 119.8(3) no\nS2 C14 N3 . . . 120.56(19) no\nS2 C14 N4 . . . 120.7(2) no\nN3 C14 N4 . . . 118.8(2) no\nN3 C15 C16 . . . 120.2(3) no\nC16 C15 C20 . . . 120.3(3) no\nN3 C15 C20 . . . 119.5(3) no\nC15 C16 C17 . . . 119.7(4) no\nC16 C17 C18 . . . 119.6(4) no\nC17 C18 C19 . . . 120.6(3) no\nC18 C19 C20 . . . 120.5(4) no\nC15 C20 C19 . . . 119.3(3) no\nC22 C21 C26 . . . 120.7(3) no\nN4 C21 C26 . . . 119.9(3) no\nN4 C21 C22 . . . 119.4(3) no\nC21 C22 C23 . . . 119.5(4) no\nC22 C23 C24 . . . 120.3(4) no\nC23 C24 C25 . . . 119.7(4) no\nC24 C25 C26 . . . 120.9(4) no\nC21 C26 C25 . . . 118.9(4) no\nC2 C3 H3 . . . 120.00 no\nC4 C3 H3 . . . 120.00 no\nC5 C4 H4 . . . 120.00 no\nC3 C4 H4 . . . 120.00 no\nC4 C5 H5 . . . 120.00 no\nC6 C5 H5 . . . 120.00 no\nC7 C6 H6 . . . 120.00 no\nC5 C6 H6 . . . 120.00 no\nC2 C7 H7 . . . 120.00 no\nC6 C7 H7 . . . 120.00 no\nC10 C9 H9 . . . 120.00 no\nC8 C9 H9 . . . 120.00 no\nC11 C10 H10 . . . 120.00 no\nC9 C10 H10 . . . 120.00 no\nC10 C11 H11 . . . 120.00 no\nC12 C11 H11 . . . 120.00 no\nC11 C12 H12 . . . 120.00 no\nC13 C12 H12 . . . 120.00 no\nC12 C13 H13 . . . 120.00 no\nC8 C13 H13 . . . 120.00 no\nC15 C16 H16 . . . 120.00 no\nC17 C16 H16 . . . 120.00 no\nC18 C17 H17 . . . 120.00 no\nC16 C17 H17 . . . 120.00 no\nC17 C18 H18 . . . 120.00 no\nC19 C18 H18 . . . 120.00 no\nC20 C19 H19 . . . 120.00 no\nC18 C19 H19 . . . 120.00 no\nC15 C20 H20 . . . 120.00 no\nC19 C20 H20 . . . 120.00 no\nC23 C22 H22 . . . 120.00 no\nC21 C22 H22 . . . 120.00 no\nC22 C23 H23 . . . 120.00 no\nC24 C23 H23 . . . 120.00 no\nC25 C24 H24 . . . 120.00 no\nC23 C24 H24 . . . 120.00 no\nC24 C25 H25 . . . 120.00 no\nC26 C25 H25 . . . 120.00 no\nC21 C26 H26 . . . 121.00 no\nC25 C26 H26 . . . 121.00 no\nloop_\n_geom_bond_atom_site_label_1\n_geom_bond_atom_site_label_2\n_geom_bond_site_symmetry_1\n_geom_bond_site_symmetry_2\n_geom_bond_distance\n_geom_bond_publ_flag\nCu1 Br1 . . 2.3387(5) y\nCu1 S1 . . 2.2263(8) y\nCu1 S2 . . 2.2129(8) y\nS1 C1 . . 1.709(3) no\nS2 C14 . . 1.705(2) no\nO1 H1O . . 0.8300 no\nO1 H2O . . 0.8000 no\nN1 C1 . . 1.336(4) no\nN1 C2 . . 1.424(3) no\nN2 C1 . . 1.343(3) no\nN2 C8 . . 1.418(3) no\nN3 C15 . . 1.428(4) no\nN3 C14 . . 1.332(3) no\nN4 C14 . . 1.340(3) no\nN4 C21 . . 1.435(3) no\nN1 H1N . . 0.8600 no\nN2 H2N . . 0.8600 no\nN3 H3N . . 0.8600 no\nN4 H4N . . 0.8600 no\nC2 C3 . . 1.377(5) no\nC2 C7 . . 1.384(5) no\nC3 C4 . . 1.385(5) no\nC4 C5 . . 1.371(6) no\nC5 C6 . . 1.379(7) no\nC6 C7 . . 1.377(5) no\nC8 C13 . . 1.387(4) no\nC8 C9 . . 1.386(4) no\nC9 C10 . . 1.387(5) no\nC10 C11 . . 1.372(5) no\nC11 C12 . . 1.377(5) no\nC12 C13 . . 1.380(5) no\nC15 C16 . . 1.383(5) no\nC15 C20 . . 1.380(5) no\nC16 C17 . . 1.385(5) no\nC17 C18 . . 1.387(7) no\nC18 C19 . . 1.354(5) no\nC19 C20 . . 1.394(5) no\nC21 C22 . . 1.367(5) no\nC21 C26 . . 1.381(5) no\nC22 C23 . . 1.387(6) no\nC23 C24 . . 1.368(7) no\nC24 C25 . . 1.367(7) no\nC25 C26 . . 1.382(6) no\nC3 H3 . . 0.9300 no\nC4 H4 . . 0.9300 no\nC5 H5 . . 0.9300 no\nC6 H6 . . 0.9300 no\nC7 H7 . . 0.9300 no\nC9 H9 . . 0.9300 no\nC10 H10 . . 0.9300 no\nC11 H11 . . 0.9300 no\nC12 H12 . . 0.9300 no\nC13 H13 . . 0.9300 no\nC16 H16 . . 0.9300 no\nC17 H17 . . 0.9300 no\nC18 H18 . . 0.9300 no\nC19 H19 . . 0.9300 no\nC20 H20 . . 0.9300 no\nC22 H22 . . 0.9300 no\nC23 H23 . . 0.9300 no\nC24 H24 . . 0.9300 no\nC25 H25 . . 0.9300 no\nC26 H26 . . 0.9300 no\nloop_\n_geom_hbond_atom_site_label_D\n_geom_hbond_atom_site_label_H\n_geom_hbond_atom_site_label_A\n_geom_hbond_site_symmetry_A\n_geom_hbond_distance_DH\n_geom_hbond_distance_HA\n_geom_hbond_distance_DA\n_geom_hbond_angle_DHA\n_geom_hbond_publ_flag\nN1 H1N O1 2_566 0.86 2.35 3.046(4) 139 yes\nO1 H1O S1 1_565 0.83 2.66 3.462(3) 163 yes\nN2 H2N Br1 . 0.86 2.59 3.435(2) 169 yes\nN3 H3N O1 2_665 0.86 2.16 2.957(3) 155 yes\nN4 H4N Br1 . 0.86 2.72 3.573(2) 170 yes\nC13 H13 N1 . 0.93 2.58 3.000(4) 108 yes\nC13 H13 S2 2_656 0.93 2.86 3.523(3) 129 yes\nO1 H2O CgD 2_665 0.80 2.78 3.306(3) 125 yes\nloop_\n_geom_torsion_atom_site_label_1\n_geom_torsion_atom_site_label_2\n_geom_torsion_atom_site_label_3\n_geom_torsion_atom_site_label_4\n_geom_torsion_site_symmetry_1\n_geom_torsion_site_symmetry_2\n_geom_torsion_site_symmetry_3\n_geom_torsion_site_symmetry_4\n_geom_torsion\n_geom_torsion_publ_flag\nBr1 Cu1 S1 C1 . . . . -7.29(13) no\nS2 Cu1 S1 C1 . . . . 172.19(12) no\nBr1 Cu1 S2 C14 . . . . -17.05(13) no\nS1 Cu1 S2 C14 . . . . 163.48(12) no\nCu1 S1 C1 N1 . . . . 166.2(2) no\nCu1 S1 C1 N2 . . . . -11.3(3) no\nCu1 S2 C14 N3 . . . . 176.2(2) no\nCu1 S2 C14 N4 . . . . -4.0(3) no\nC2 N1 C1 S1 . . . . 7.0(4) no\nC2 N1 C1 N2 . . . . -175.5(3) no\nC1 N1 C2 C3 . . . . -130.1(3) no\nC1 N1 C2 C7 . . . . 53.2(4) no\nC8 N2 C1 S1 . . . . -169.9(3) no\nC8 N2 C1 N1 . . . . 12.6(5) no\nC1 N2 C8 C9 . . . . -150.7(4) no\nC1 N2 C8 C13 . . . . 33.2(5) no\nC15 N3 C14 S2 . . . . -1.0(4) no\nC15 N3 C14 N4 . . . . 179.1(3) no\nC14 N3 C15 C16 . . . . 66.0(4) no\nC14 N3 C15 C20 . . . . -114.4(4) no\nC21 N4 C14 S2 . . . . -172.0(2) no\nC21 N4 C14 N3 . . . . 7.9(5) no\nC14 N4 C21 C22 . . . . 84.2(4) no\nC14 N4 C21 C26 . . . . -95.1(4) no\nN1 C2 C3 C4 . . . . -178.8(3) no\nC7 C2 C3 C4 . . . . -2.0(5) no\nN1 C2 C7 C6 . . . . 179.6(3) no\nC3 C2 C7 C6 . . . . 3.0(5) no\nC2 C3 C4 C5 . . . . -0.5(6) no\nC3 C4 C5 C6 . . . . 2.0(7) no\nC4 C5 C6 C7 . . . . -1.1(7) no\nC5 C6 C7 C2 . . . . -1.4(6) no\nN2 C8 C9 C10 . . . . -177.1(4) no\nC13 C8 C9 C10 . . . . -1.0(6) no\nN2 C8 C13 C12 . . . . 177.9(3) no\nC9 C8 C13 C12 . . . . 2.0(6) no\nC8 C9 C10 C11 . . . . -0.4(7) no\nC9 C10 C11 C12 . . . . 0.7(7) no\nC10 C11 C12 C13 . . . . 0.3(7) no\nC11 C12 C13 C8 . . . . -1.6(6) no\nN3 C15 C16 C17 . . . . -178.2(3) no\nC20 C15 C16 C17 . . . . 2.2(5) no\nN3 C15 C20 C19 . . . . 179.5(3) no\nC16 C15 C20 C19 . . . . -0.9(5) no\nC15 C16 C17 C18 . . . . -2.1(5) no\nC16 C17 C18 C19 . . . . 0.6(6) no\nC17 C18 C19 C20 . . . . 0.8(6) no\nC18 C19 C20 C15 . . . . -0.7(5) no\nN4 C21 C22 C23 . . . . 179.8(3) no\nC26 C21 C22 C23 . . . . -1.0(5) no\nN4 C21 C26 C25 . . . . -178.9(3) no\nC22 C21 C26 C25 . . . . 1.8(5) no\nC21 C22 C23 C24 . . . . -1.2(6) no\nC22 C23 C24 C25 . . . . 2.5(7) no\nC23 C24 C25 C26 . . . . -1.6(7) no\nC24 C25 C26 C21 . . . . -0.5(6) no";