#------------------------------------------------------------------------------ #$Date: 2022-04-04 08:59:32 +0300 (Mon, 04 Apr 2022) $ #$Revision: 274293 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000221.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000221 loop_ _publ_author_name 'Gines M. Esteban-Parra' 'Eider San Sebasti\'an' 'Javier Cepeda' 'Cristina S\'anchez-Gonz\'alez' 'Lorenzo Rivas' 'Juan Llopis' 'Pilar Aranda' 'Miguel Quir\'os' 'Antonio Rodr\'iguez-Di\'eguez' _publ_section_title ; Anti-diabetic and anti-parasitic properties of a family of luminescent zinc coordination compounds based on the 7-amino-5-methyl-1,2,4-triazolo[1,5-a]pyrimidine ligand ; _journal_name_full 'Journal of Inorganic Biochemistry' _journal_page_first 111235 _journal_paper_doi 10.1016/j.jinorgbio.2020.111235 _journal_volume 212 _journal_year 2020 _chemical_formula_moiety 'C12 H14 Cl2 N10 Zn' _chemical_formula_sum 'C12 H14 Cl2 N10 Zn' _chemical_formula_weight 434.60 _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' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 107.8829(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.9427(6) _cell_length_b 7.5063(3) _cell_length_c 15.7715(6) _cell_measurement_reflns_used 12597 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.684 _cell_measurement_theta_min 2.864 _cell_volume 1683.53(12) _computing_cell_refinement 'Bruker ApexII' _computing_data_collection 'Bruker ApexII' _computing_data_reduction 'Bruker ApexII' _computing_publication_material 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method 'Phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_unetI/netI 0.0327 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 25187 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 28.710 _diffrn_reflns_theta_min 2.865 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.796 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.5200 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Bruker SADABS (Bruker, 1999)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.715 _exptl_crystal_description Irregular _exptl_crystal_F_000 880 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.140 _refine_diff_density_max 0.334 _refine_diff_density_min -0.764 _refine_diff_density_rms 0.088 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 244 _refine_ls_number_reflns 4326 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.110 _refine_ls_R_factor_all 0.0396 _refine_ls_R_factor_gt 0.0302 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.3935P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0715 _refine_ls_wR_factor_ref 0.0778 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3723 _reflns_number_total 4326 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn1l1.cif _cod_data_source_block zn1l1 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.5 from 2014-11-21. Automatic conversion script Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas Releasing structure 3000221 into public domain as published material. ; _cod_database_code 3000221 _cod_database_fobs_code 3000221 _shelx_shelxl_version_number 2018/3 _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 0.738 _shelx_estimated_absorpt_t_max 0.787 _shelx_res_file ; TITL mo_zn1l1_0m in P21/c #14 zn1l1.res created by SHELXL-2018/3 at 14:47:56 on 09-Jan-2019 REM reset to P21/c #14 CELL 0.71069 14.9427 7.5063 15.7715 90 107.8829 90 ZERR 4 0.0006 0.0003 0.0006 0.00 0.0013 0.00 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl N Zn UNIT 48 56 8 40 4 SIZE 0.18 0.17 0.14 TEMP -173.15 L.S. 10 PLAN 10 BOND fmap 2 ACTA WGHT 0.029900 1.393500 FVAR 0.17092 ZN1 5 0.277237 0.283006 0.143772 11.00000 0.01415 0.01777 = 0.01485 0.00049 0.00324 -0.00264 CL1 3 0.345517 0.023171 0.118236 11.00000 0.02055 0.02010 = 0.02394 -0.00022 0.00950 0.00002 CL2 3 0.269019 0.356035 0.278857 11.00000 0.02190 0.03658 = 0.01812 -0.00601 0.00574 0.00140 N1A 4 0.501913 0.626216 0.158539 11.00000 0.01835 0.02323 = 0.01394 0.00240 0.00168 -0.00288 C2A 1 0.445915 0.520684 0.185834 11.00000 0.02056 0.02282 = 0.01689 0.00293 0.00403 -0.00253 AFIX 43 H2A 2 0.461478 0.480509 0.245731 11.00000 -1.20000 AFIX 0 N3A 4 0.364278 0.472539 0.122997 11.00000 0.01906 0.02274 = 0.01610 0.00224 0.00372 -0.00555 N4A 4 0.305239 0.552690 -0.032633 11.00000 0.01904 0.02046 = 0.01625 -0.00133 0.00261 -0.00243 C5A 1 0.330779 0.645819 -0.095032 11.00000 0.02375 0.01629 = 0.01643 -0.00237 0.00488 0.00188 C6A 1 0.415428 0.738294 -0.077437 11.00000 0.02551 0.01775 = 0.01658 0.00151 0.00854 -0.00020 AFIX 43 H6A 2 0.429455 0.800870 -0.124163 11.00000 -1.20000 AFIX 0 C7A 1 0.479737 0.739935 0.008018 11.00000 0.01864 0.01432 = 0.02061 0.00150 0.00892 0.00149 N8A 4 0.451146 0.646987 0.069730 11.00000 0.01655 0.01433 = 0.01427 0.00146 0.00392 -0.00050 C51A 1 0.262371 0.646074 -0.187050 11.00000 0.03405 0.02933 = 0.01554 -0.00015 0.00101 -0.00414 AFIX 137 H51A 2 0.215857 0.740657 -0.191890 11.00000 -1.50000 H51B 2 0.230365 0.530588 -0.199026 11.00000 -1.50000 H51C 2 0.296100 0.667144 -0.230488 11.00000 -1.50000 AFIX 0 N71A 4 0.562754 0.819429 0.035393 11.00000 0.01889 0.03021 = 0.02073 0.00653 0.00563 -0.00518 H71A 2 0.583672 0.871179 -0.004983 11.00000 0.02925 H71B 2 0.598557 0.807786 0.086696 11.00000 0.02682 C3AA 1 0.367733 0.554824 0.048217 11.00000 0.01732 0.01365 = 0.01739 -0.00009 0.00601 -0.00113 C3AB 1 0.069763 0.216853 0.072457 11.00000 0.01462 0.01337 = 0.01581 -0.00382 0.00238 -0.00056 N1B 4 0.020547 0.346312 -0.064477 11.00000 0.02049 0.02196 = 0.01569 0.00164 0.00441 -0.00225 C2B 1 0.112541 0.361796 -0.025890 11.00000 0.02052 0.01963 = 0.01695 0.00115 0.00495 -0.00226 AFIX 43 H2B 2 0.152169 0.420666 -0.053940 11.00000 -1.20000 AFIX 0 N3B 4 0.146413 0.287588 0.056704 11.00000 0.01375 0.02010 = 0.01636 0.00036 0.00268 -0.00250 N4B 4 0.064369 0.125313 0.142785 11.00000 0.01782 0.01910 = 0.01488 -0.00152 0.00446 -0.00191 C5B 1 -0.023067 0.071720 0.138352 11.00000 0.02213 0.01583 = 0.01935 -0.00431 0.00904 -0.00293 C6B 1 -0.103274 0.106007 0.065893 11.00000 0.01723 0.01967 = 0.02320 -0.00512 0.00781 -0.00338 AFIX 43 H6B 2 -0.163121 0.065434 0.067016 11.00000 -1.20000 AFIX 0 C7B 1 -0.095238 0.199381 -0.007602 11.00000 0.01384 0.01581 = 0.02052 -0.00591 0.00357 -0.00058 N8B 4 -0.005795 0.253305 -0.000719 11.00000 0.01529 0.01556 = 0.01498 -0.00090 0.00295 -0.00129 C51B 1 -0.030865 -0.030075 0.217754 11.00000 0.03139 0.03109 = 0.02229 0.00177 0.01217 -0.00652 AFIX 137 H51D 2 0.023104 -0.110382 0.239121 11.00000 -1.50000 H51E 2 -0.089113 -0.099845 0.200736 11.00000 -1.50000 H51F 2 -0.031676 0.053573 0.265221 11.00000 -1.50000 AFIX 0 N71B 4 -0.163919 0.244068 -0.081438 11.00000 0.01658 0.03040 = 0.02294 -0.00089 -0.00060 -0.00312 H71C 2 -0.219098 0.192881 -0.090955 11.00000 0.02832 H71D 2 -0.150220 0.286345 -0.120184 11.00000 0.04017 HKLF 4 REM mo_zn1l1_0m in P21/c #14 REM wR2 = 0.0778, GooF = S = 1.110, Restrained GooF = 1.110 for all data REM R1 = 0.0302 for 3723 Fo > 4sig(Fo) and 0.0396 for all 4326 data REM 244 parameters refined using 0 restraints END WGHT 0.0295 1.4036 REM Highest difference peak 0.334, deepest hole -0.764, 1-sigma level 0.088 Q1 1 -0.0505 0.2244 -0.0085 11.00000 0.05 0.33 Q2 1 0.2762 0.5599 -0.2164 11.00000 0.05 0.33 Q3 1 0.3840 0.6562 -0.0836 11.00000 0.05 0.32 Q4 1 0.4122 0.5749 0.0537 11.00000 0.05 0.31 Q5 1 0.1978 0.5938 -0.1977 11.00000 0.05 0.31 Q6 1 0.2542 0.7523 -0.2116 11.00000 0.05 0.31 Q7 1 0.6158 0.7602 0.1696 11.00000 0.05 0.30 Q8 1 0.1094 0.2573 0.0685 11.00000 0.05 0.29 Q9 1 0.2850 0.7669 -0.2286 11.00000 0.05 0.29 Q10 1 0.1935 0.6174 -0.1697 11.00000 0.05 0.27 ; _shelx_res_checksum 98847 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.27724(2) 0.28301(3) 0.14377(2) 0.01586(7) Uani 1 1 d . . . . . Cl1 Cl 0.34552(3) 0.02317(6) 0.11824(3) 0.02092(11) Uani 1 1 d . . . . . Cl2 Cl 0.26902(3) 0.35603(7) 0.27886(3) 0.02563(12) Uani 1 1 d . . . . . N1A N 0.50191(11) 0.6262(2) 0.15854(10) 0.0192(3) Uani 1 1 d . . . . . C2A C 0.44591(14) 0.5207(3) 0.18583(13) 0.0205(4) Uani 1 1 d . . . . . H2A H 0.461478 0.480509 0.245731 0.025 Uiso 1 1 calc R U . . . N3A N 0.36428(11) 0.4725(2) 0.12300(11) 0.0197(3) Uani 1 1 d . . . . . N4A N 0.30524(11) 0.5527(2) -0.03263(11) 0.0192(3) Uani 1 1 d . . . . . C5A C 0.33078(14) 0.6458(3) -0.09503(13) 0.0191(4) Uani 1 1 d . . . . . C6A C 0.41543(14) 0.7383(3) -0.07744(13) 0.0195(4) Uani 1 1 d . . . . . H6A H 0.429455 0.800870 -0.124163 0.023 Uiso 1 1 calc R U . . . C7A C 0.47974(13) 0.7399(2) 0.00802(13) 0.0172(4) Uani 1 1 d . . . . . N8A N 0.45115(11) 0.6470(2) 0.06973(10) 0.0152(3) Uani 1 1 d . . . . . C51A C 0.26237(16) 0.6461(3) -0.18705(14) 0.0278(5) Uani 1 1 d . . . . . H51A H 0.215857 0.740657 -0.191890 0.042 Uiso 1 1 calc R U . . . H51B H 0.230365 0.530588 -0.199026 0.042 Uiso 1 1 calc R U . . . H51C H 0.296100 0.667144 -0.230488 0.042 Uiso 1 1 calc R U . . . N71A N 0.56275(13) 0.8194(3) 0.03539(13) 0.0234(4) Uani 1 1 d . . . . . H71A H 0.5837(18) 0.871(4) -0.0050(18) 0.029(7) Uiso 1 1 d . . . . . H71B H 0.5986(19) 0.808(4) 0.0867(19) 0.027(7) Uiso 1 1 d . . . . . C3AA C 0.36773(13) 0.5548(2) 0.04822(12) 0.0160(3) Uani 1 1 d . . . . . C3AB C 0.06976(13) 0.2169(2) 0.07246(12) 0.0151(3) Uani 1 1 d . . . . . N1B N 0.02055(12) 0.3463(2) -0.06448(11) 0.0196(3) Uani 1 1 d . . . . . C2B C 0.11254(14) 0.3618(3) -0.02589(13) 0.0192(4) Uani 1 1 d . . . . . H2B H 0.152169 0.420666 -0.053940 0.023 Uiso 1 1 calc R U . . . N3B N 0.14641(11) 0.2876(2) 0.05670(11) 0.0172(3) Uani 1 1 d . . . . . N4B N 0.06437(11) 0.1253(2) 0.14278(10) 0.0174(3) Uani 1 1 d . . . . . C5B C -0.02307(14) 0.0717(3) 0.13835(13) 0.0185(4) Uani 1 1 d . . . . . C6B C -0.10327(13) 0.1060(3) 0.06589(13) 0.0197(4) Uani 1 1 d . . . . . H6B H -0.163121 0.065434 0.067016 0.024 Uiso 1 1 calc R U . . . C7B C -0.09524(13) 0.1994(2) -0.00760(13) 0.0171(4) Uani 1 1 d . . . . . N8B N -0.00580(11) 0.2533(2) -0.00072(11) 0.0157(3) Uani 1 1 d . . . . . C51B C -0.03087(16) -0.0301(3) 0.21775(14) 0.0274(4) Uani 1 1 d . . . . . H51D H 0.023104 -0.110382 0.239121 0.041 Uiso 1 1 calc R U . . . H51E H -0.089113 -0.099845 0.200736 0.041 Uiso 1 1 calc R U . . . H51F H -0.031676 0.053573 0.265221 0.041 Uiso 1 1 calc R U . . . N71B N -0.16392(13) 0.2441(3) -0.08144(13) 0.0248(4) Uani 1 1 d . . . . . H71C H -0.2191(19) 0.193(4) -0.0910(17) 0.028(7) Uiso 1 1 d . . . . . H71D H -0.150(2) 0.286(4) -0.120(2) 0.040(9) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01415(11) 0.01777(12) 0.01485(11) 0.00049(8) 0.00324(8) -0.00264(8) Cl1 0.0206(2) 0.0201(2) 0.0239(2) -0.00022(17) 0.00950(18) 0.00002(17) Cl2 0.0219(2) 0.0366(3) 0.0181(2) -0.00601(19) 0.00574(18) 0.0014(2) N1A 0.0183(8) 0.0232(8) 0.0139(7) 0.0024(6) 0.0017(6) -0.0029(6) C2A 0.0206(9) 0.0228(10) 0.0169(9) 0.0029(7) 0.0040(7) -0.0025(8) N3A 0.0191(8) 0.0227(8) 0.0161(7) 0.0022(6) 0.0037(6) -0.0056(6) N4A 0.0190(8) 0.0205(8) 0.0162(7) -0.0013(6) 0.0026(6) -0.0024(6) C5A 0.0238(10) 0.0163(9) 0.0164(9) -0.0024(7) 0.0049(7) 0.0019(7) C6A 0.0255(10) 0.0178(9) 0.0166(9) 0.0015(7) 0.0085(8) -0.0002(7) C7A 0.0186(9) 0.0143(8) 0.0206(9) 0.0015(7) 0.0089(7) 0.0015(7) N8A 0.0166(7) 0.0143(7) 0.0143(7) 0.0015(6) 0.0039(6) -0.0005(6) C51A 0.0340(12) 0.0293(11) 0.0155(9) -0.0002(8) 0.0010(8) -0.0041(9) N71A 0.0189(8) 0.0302(9) 0.0207(9) 0.0065(7) 0.0056(7) -0.0052(7) C3AA 0.0173(8) 0.0137(8) 0.0174(8) -0.0001(7) 0.0060(7) -0.0011(7) C3AB 0.0146(8) 0.0134(8) 0.0158(8) -0.0038(6) 0.0024(7) -0.0006(6) N1B 0.0205(8) 0.0220(8) 0.0157(7) 0.0016(6) 0.0044(6) -0.0023(6) C2B 0.0205(9) 0.0196(9) 0.0170(9) 0.0011(7) 0.0050(7) -0.0023(7) N3B 0.0137(7) 0.0201(8) 0.0164(7) 0.0004(6) 0.0027(6) -0.0025(6) N4B 0.0178(8) 0.0191(8) 0.0149(7) -0.0015(6) 0.0045(6) -0.0019(6) C5B 0.0221(9) 0.0158(8) 0.0193(9) -0.0043(7) 0.0090(7) -0.0029(7) C6B 0.0172(9) 0.0197(9) 0.0232(9) -0.0051(7) 0.0078(7) -0.0034(7) C7B 0.0138(8) 0.0158(8) 0.0205(9) -0.0059(7) 0.0036(7) -0.0006(7) N8B 0.0153(7) 0.0156(7) 0.0150(7) -0.0009(6) 0.0029(6) -0.0013(6) C51B 0.0314(11) 0.0311(11) 0.0223(10) 0.0018(8) 0.0122(9) -0.0065(9) N71B 0.0166(8) 0.0304(10) 0.0229(9) -0.0009(7) -0.0006(7) -0.0031(7) 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' Cl Cl 0.1484 0.1585 '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' Zn Zn 0.2839 1.4301 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N3B Zn1 N3A 114.55(7) . . N3B Zn1 Cl2 108.60(5) . . N3A Zn1 Cl2 102.00(5) . . N3B Zn1 Cl1 106.60(5) . . N3A Zn1 Cl1 103.12(5) . . Cl2 Zn1 Cl1 122.18(2) . . C2A N1A N8A 101.13(15) . . N1A C2A N3A 116.00(17) . . C3AA N3A C2A 104.40(16) . . C3AA N3A Zn1 131.66(13) . . C2A N3A Zn1 123.06(13) . . C3AA N4A C5A 114.78(16) . . N4A C5A C6A 123.60(18) . . N4A C5A C51A 116.39(18) . . C6A C5A C51A 120.01(18) . . C5A C6A C7A 120.71(18) . . N71A C7A N8A 117.64(18) . . N71A C7A C6A 128.16(18) . . N8A C7A C6A 114.20(17) . . C7A N8A C3AA 122.61(16) . . C7A N8A N1A 125.77(16) . . C3AA N8A N1A 111.57(15) . . N4A C3AA N3A 129.06(17) . . N4A C3AA N8A 124.04(17) . . N3A C3AA N8A 106.89(16) . . N4B C3AB N3B 128.93(17) . . N4B C3AB N8B 124.09(17) . . N3B C3AB N8B 106.96(16) . . C2B N1B N8B 101.40(15) . . N1B C2B N3B 115.53(17) . . C3AB N3B C2B 104.42(15) . . C3AB N3B Zn1 124.55(13) . . C2B N3B Zn1 131.00(13) . . C3AB N4B C5B 114.67(16) . . N4B C5B C6B 124.02(17) . . N4B C5B C51B 115.51(18) . . C6B C5B C51B 120.47(18) . . C7B C6B C5B 120.04(17) . . N71B C7B N8B 117.69(18) . . N71B C7B C6B 127.78(19) . . N8B C7B C6B 114.52(17) . . C7B N8B C3AB 122.63(16) . . C7B N8B N1B 125.67(16) . . C3AB N8B N1B 111.69(15) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 N3B 2.0149(16) . Zn1 N3A 2.0211(16) . Zn1 Cl2 2.2395(5) . Zn1 Cl1 2.2934(5) . N1A C2A 1.317(3) . N1A N8A 1.382(2) . C2A N3A 1.363(2) . N3A C3AA 1.346(2) . N4A C3AA 1.329(2) . N4A C5A 1.354(3) . C5A C6A 1.394(3) . C5A C51A 1.497(3) . C6A C7A 1.394(3) . C7A N71A 1.324(3) . C7A N8A 1.368(2) . N8A C3AA 1.374(2) . C3AB N4B 1.328(2) . C3AB N3B 1.353(2) . C3AB N8B 1.372(2) . N1B C2B 1.327(2) . N1B N8B 1.377(2) . C2B N3B 1.363(2) . N4B C5B 1.348(2) . C5B C6B 1.403(3) . C5B C51B 1.502(3) . C6B C7B 1.391(3) . C7B N71B 1.337(3) . C7B N8B 1.368(2) .