#------------------------------------------------------------------------------ #$Date: 2022-04-04 09:01:43 +0300 (Mon, 04 Apr 2022) $ #$Revision: 274294 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000222.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_3000222 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 H22 N10 O4 Zn 2+, 2(C6 H7 N5), 2(N O3 -), 6(H2 O)' _chemical_formula_sum 'C24 H48 N22 O16 Zn' _chemical_formula_weight 966.21 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 80.763(3) _cell_angle_beta 82.269(3) _cell_angle_gamma 77.782(3) _cell_formula_units_Z 1 _cell_length_a 7.1837(5) _cell_length_b 11.4156(9) _cell_length_c 12.8451(10) _cell_measurement_reflns_used 14246 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.685 _cell_measurement_theta_min 2.611 _cell_volume 1010.63(13) _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 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.993 _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 0.0469 _diffrn_reflns_av_unetI/netI 0.0354 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 26231 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 25.240 _diffrn_reflns_theta_max 28.770 _diffrn_reflns_theta_min 2.279 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.704 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6617 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Bruker SADABS (Bruker, 1999)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.588 _exptl_crystal_description Irregular _exptl_crystal_F_000 504 _exptl_crystal_size_max 0.140 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.352 _refine_diff_density_min -0.775 _refine_diff_density_rms 0.076 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.924 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 312 _refine_ls_number_reflns 5226 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 0.923 _refine_ls_R_factor_all 0.0462 _refine_ls_R_factor_gt 0.0363 _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^)+(0.0500P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0919 _refine_ls_wR_factor_ref 0.0988 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4556 _reflns_number_total 5226 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn2l1_a.cif _cod_data_source_block zn2l1_a _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 3000222 into public domain as published material. ; _cod_database_code 3000222 _cod_database_fobs_code 3000222 _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 0.908 _shelx_estimated_absorpt_t_max 0.946 _shelx_res_file ; TITL zn2l1_a.res in P-1 zn2l1_a.res created by SHELXL-2018/3 at 16:14:31 on 10-Jan-2019 CELL 0.71069 7.1837 11.4156 12.8451 80.7627 82.2691 77.7822 ZERR 1 0.0005 0.0009 0.0010 0.0028 0.0025 0.0026 LATT 1 SFAC C H N O Zn UNIT 24 48 22 16 1 SIZE 0.14 0.14 0.08 TEMP -173.15 ACTA L.S. 10 PLAN 10 BOND $H EQIV $2 x+1, y, z-1 EQIV $3 -x+1, -y+1, -z+1 EQIV $4 x+1, y-1, z-1 EQIV $5 -x+1, -y+1, -z+2 EQIV $6 x-1, y+1, z EQIV $7 -x, -y+2, -z+2 EQIV $8 -x+1, -y+2, -z+2 HTAB N71A N1B_$2 HTAB N71A O3W_$4 HTAB N71B O5W HTAB O1W O1C_$5 HTAB O1W N4A HTAB O2W N3B_$3 HTAB O2W N4B HTAB O3W O4W HTAB O3W O5W_$7 HTAB O4W O1C_$8 HTAB O4W O1W_$6 HTAB O5W O2C HTAB O5W O3W LIST 6 fmap 2 DFIX 0.84 0.01 O1W H11W O1W H12W O2W H21W O2W H22W DFIX 0.84 0.01 O3W H31W O3W H32W O4W H41W O4W H42W WGHT 0.050000 1.500000 FVAR 0.89743 ZN1 5 1.000000 0.500000 0.500000 10.50000 0.01361 0.01095 = 0.00624 -0.00157 0.00080 -0.00234 N1A 3 1.149312 0.495696 0.159774 11.00000 0.01533 0.01004 = 0.01052 -0.00087 0.00001 -0.00475 C2A 1 1.117743 0.540411 0.250837 11.00000 0.01256 0.01012 = 0.01168 -0.00168 0.00017 -0.00274 AFIX 3 H2A 2 1.135263 0.619560 0.255353 11.00000 -1.20000 AFIX 0 N3A 3 1.058365 0.466554 0.337893 11.00000 0.01224 0.01130 = 0.00768 -0.00143 0.00032 -0.00230 C3AA 1 1.052985 0.364951 0.298764 11.00000 0.00922 0.01169 = 0.00762 -0.00137 -0.00032 -0.00098 N4A 3 1.006282 0.262674 0.350557 11.00000 0.01231 0.01113 = 0.00974 -0.00092 -0.00002 -0.00202 C5A 1 1.014731 0.174216 0.290923 11.00000 0.01014 0.01189 = 0.01253 -0.00081 -0.00234 -0.00163 C6A 1 1.061950 0.188208 0.181656 11.00000 0.01459 0.01107 = 0.01236 -0.00334 -0.00054 -0.00329 AFIX 3 H6A 2 1.061521 0.123891 0.143098 11.00000 -1.20000 AFIX 0 C7A 1 1.109852 0.296078 0.127978 11.00000 0.01117 0.01314 = 0.01075 -0.00396 -0.00031 -0.00202 N8A 3 1.106139 0.382210 0.191674 11.00000 0.01164 0.00980 = 0.00760 -0.00078 -0.00022 -0.00259 C51A 1 0.975378 0.056321 0.350000 11.00000 0.01966 0.01159 = 0.01638 0.00072 -0.00141 -0.00480 AFIX 7 H51A 2 1.094769 0.005974 0.373264 11.00000 -1.50000 H51B 2 0.922882 0.014332 0.303357 11.00000 -1.50000 H51C 2 0.882708 0.071491 0.412008 11.00000 -1.50000 AFIX 0 N71A 3 1.156487 0.321043 0.025098 11.00000 0.02634 0.01620 = 0.00896 -0.00408 0.00243 -0.00953 AFIX 3 H71A 2 1.184541 0.391986 -0.001388 11.00000 -1.20000 H71B 2 1.159645 0.266841 -0.017027 11.00000 -1.20000 AFIX 0 O1W 4 0.914148 0.325299 0.548783 11.00000 0.01926 0.01641 = 0.01000 -0.00317 0.00249 -0.00796 H11W 2 0.813265 0.307116 0.583109 11.00000 -1.50000 H12W 2 0.928032 0.290042 0.494312 11.00000 -1.50000 O2W 4 0.726949 0.590802 0.471724 11.00000 0.01326 0.01996 = 0.01075 -0.00651 -0.00025 -0.00011 H21W 2 0.662654 0.572278 0.428810 11.00000 -1.50000 H22W 2 0.647295 0.619508 0.519814 11.00000 -1.50000 N1B 3 0.336311 0.490870 0.870095 11.00000 0.01823 0.01147 = 0.01235 -0.00082 0.00094 -0.00396 C2B 1 0.361834 0.425340 0.790871 11.00000 0.01805 0.01447 = 0.01490 -0.00415 0.00111 -0.00496 AFIX 3 H2B 2 0.339213 0.345013 0.801907 11.00000 -1.20000 AFIX 0 N3B 3 0.421294 0.478368 0.693693 11.00000 0.01770 0.01529 = 0.01133 -0.00420 0.00067 -0.00461 C3AB 1 0.435848 0.588509 0.711658 11.00000 0.01069 0.01476 = 0.00837 -0.00305 -0.00004 -0.00156 N4B 3 0.489704 0.678546 0.642889 11.00000 0.01271 0.01484 = 0.01089 -0.00081 0.00002 -0.00322 C5B 1 0.488263 0.780676 0.683422 11.00000 0.00931 0.01335 = 0.01535 0.00032 -0.00058 -0.00122 C6B 1 0.439152 0.793536 0.790334 11.00000 0.01357 0.01176 = 0.01619 -0.00359 -0.00182 -0.00253 AFIX 3 H6B 2 0.443116 0.867320 0.814453 11.00000 -1.20000 AFIX 0 C7B 1 0.384059 0.698269 0.862219 11.00000 0.01029 0.01359 = 0.01144 -0.00419 -0.00247 -0.00002 N8B 3 0.384480 0.596592 0.818029 11.00000 0.01308 0.01052 = 0.00855 -0.00130 0.00014 -0.00244 C51B 1 0.541858 0.883599 0.604723 11.00000 0.01813 0.01584 = 0.02007 0.00214 0.00069 -0.00438 AFIX 7 H51D 2 0.672003 0.858952 0.570920 11.00000 -1.50000 H51E 2 0.536451 0.953435 0.641324 11.00000 -1.50000 H51F 2 0.451951 0.905596 0.550559 11.00000 -1.50000 AFIX 0 N71B 3 0.332037 0.696523 0.965498 11.00000 0.02396 0.01496 = 0.01093 -0.00523 0.00009 -0.00344 AFIX 3 H71C 2 0.299082 0.631366 1.003496 11.00000 -1.20000 H71D 2 0.330443 0.760531 0.995975 11.00000 -1.20000 AFIX 0 N1C 3 0.351047 0.839659 1.262478 11.00000 0.01521 0.01334 = 0.02128 -0.00004 -0.00058 -0.00243 O1C 4 0.391847 0.805528 1.356567 11.00000 0.02143 0.02677 = 0.01874 0.00374 -0.00190 -0.00392 O2C 4 0.424360 0.921502 1.205703 11.00000 0.03172 0.02699 = 0.02446 0.00630 -0.00613 -0.01917 O3C 4 0.238214 0.791629 1.226488 11.00000 0.03486 0.02746 = 0.03812 0.00427 -0.01448 -0.01966 O3W 4 0.106508 1.145477 0.898903 11.00000 0.02611 0.02450 = 0.01811 -0.00694 -0.00106 -0.00859 H31W 2 0.138087 1.156844 0.833240 11.00000 -1.50000 H32W 2 -0.002948 1.128519 0.908789 11.00000 -1.50000 O4W 4 0.207552 1.181594 0.685956 11.00000 0.02007 0.02478 = 0.02149 0.00508 -0.00568 -0.00648 H41W 2 0.319146 1.189523 0.661319 11.00000 -1.50000 H42W 2 0.143143 1.233192 0.643689 11.00000 -1.50000 O5W 4 0.256790 0.932652 1.018261 11.00000 0.06768 0.02087 = 0.02552 -0.00451 -0.01461 -0.00790 AFIX 3 H51W 2 0.320367 0.939476 1.068981 11.00000 -1.50000 H52W 2 0.230485 1.001861 0.979583 11.00000 -1.50000 AFIX 0 HKLF 4 REM zn2l1_a.res in P-1 REM wR2 = 0.0988, GooF = S = 0.924, Restrained GooF = 0.923 for all data REM R1 = 0.0363 for 4556 Fo > 4sig(Fo) and 0.0462 for all 5226 data REM 312 parameters refined using 8 restraints END WGHT 0.0358 1.1505 REM Highest difference peak 1.352, deepest hole -0.775, 1-sigma level 0.076 Q1 1 0.3866 0.9335 0.9966 11.00000 0.05 1.35 Q2 1 1.1105 0.2373 0.1567 11.00000 0.05 0.37 Q3 1 0.9001 0.4189 0.4793 11.00000 0.05 0.35 Q4 1 1.0855 0.4996 0.2951 11.00000 0.05 0.34 Q5 1 0.9933 0.1182 0.3185 11.00000 0.05 0.34 Q6 1 0.4241 0.7439 0.8241 11.00000 0.05 0.33 Q7 1 0.5093 0.8344 0.6420 11.00000 0.05 0.33 Q8 1 0.8737 0.5805 0.4601 11.00000 0.05 0.32 Q9 1 0.4892 0.6184 0.6790 11.00000 0.05 0.31 Q10 1 1.0381 0.2563 0.1603 11.00000 0.05 0.31 ; _shelx_res_checksum 99151 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 1.000000 0.500000 0.500000 0.01040(8) Uani 1 2 d S . P . . N1A N 1.1493(2) 0.49570(13) 0.15977(11) 0.0118(3) Uani 1 1 d . . . . . C2A C 1.1177(2) 0.54041(15) 0.25084(13) 0.0115(3) Uani 1 1 d . . . . . H2A H 1.135263 0.619560 0.255353 0.014 Uiso 1 1 d R U . . . N3A N 1.0584(2) 0.46655(13) 0.33789(11) 0.0105(3) Uani 1 1 d . . . . . C3AA C 1.0530(2) 0.36495(15) 0.29876(13) 0.0097(3) Uani 1 1 d . . . . . N4A N 1.0063(2) 0.26267(13) 0.35056(11) 0.0113(3) Uani 1 1 d . . . . . C5A C 1.0147(2) 0.17422(15) 0.29092(13) 0.0116(3) Uani 1 1 d . . . . . C6A C 1.0619(2) 0.18821(15) 0.18166(13) 0.0124(3) Uani 1 1 d . . . . . H6A H 1.061521 0.123891 0.143098 0.015 Uiso 1 1 d R U . . . C7A C 1.1099(2) 0.29608(15) 0.12798(13) 0.0116(3) Uani 1 1 d . . . . . N8A N 1.1061(2) 0.38221(13) 0.19167(11) 0.0097(3) Uani 1 1 d . . . . . C51A C 0.9754(3) 0.05632(16) 0.35000(14) 0.0159(3) Uani 1 1 d . . . . . H51A H 1.094769 0.005974 0.373264 0.024 Uiso 1 1 d R U . . . H51B H 0.922882 0.014332 0.303357 0.024 Uiso 1 1 d R U . . . H51C H 0.882708 0.071491 0.412008 0.024 Uiso 1 1 d R U . . . N71A N 1.1565(2) 0.32104(14) 0.02510(12) 0.0165(3) Uani 1 1 d . . . . . H71A H 1.184541 0.391986 -0.001388 0.020 Uiso 1 1 d R U . . . H71B H 1.159645 0.266841 -0.017027 0.020 Uiso 1 1 d R U . . . O1W O 0.91415(19) 0.32530(12) 0.54878(10) 0.0148(3) Uani 1 1 d D . . . . H11W H 0.813(2) 0.307(2) 0.5831(18) 0.022 Uiso 1 1 d D U . . . H12W H 0.928(4) 0.290(2) 0.4943(13) 0.022 Uiso 1 1 d D U . . . O2W O 0.72695(18) 0.59080(12) 0.47172(10) 0.0147(2) Uani 1 1 d D . . . . H21W H 0.663(3) 0.572(2) 0.4288(16) 0.022 Uiso 1 1 d D U . . . H22W H 0.647(3) 0.620(2) 0.5198(15) 0.022 Uiso 1 1 d D U . . . N1B N 0.3363(2) 0.49087(14) 0.87010(12) 0.0142(3) Uani 1 1 d . . . . . C2B C 0.3618(3) 0.42534(17) 0.79087(14) 0.0156(3) Uani 1 1 d . . . . . H2B H 0.339213 0.345013 0.801907 0.019 Uiso 1 1 d R U . . . N3B N 0.4213(2) 0.47837(14) 0.69369(12) 0.0145(3) Uani 1 1 d . . . . . C3AB C 0.4358(2) 0.58851(16) 0.71166(13) 0.0113(3) Uani 1 1 d . . . . . N4B N 0.4897(2) 0.67855(14) 0.64289(11) 0.0130(3) Uani 1 1 d . . . . . C5B C 0.4883(2) 0.78068(16) 0.68342(14) 0.0131(3) Uani 1 1 d . . . . . C6B C 0.4392(2) 0.79354(16) 0.79033(14) 0.0136(3) Uani 1 1 d . . . . . H6B H 0.443116 0.867320 0.814453 0.016 Uiso 1 1 d R U . . . C7B C 0.3841(2) 0.69827(15) 0.86222(13) 0.0117(3) Uani 1 1 d . . . . . N8B N 0.3845(2) 0.59659(13) 0.81803(11) 0.0108(3) Uani 1 1 d . . . . . C51B C 0.5419(3) 0.88360(17) 0.60472(15) 0.0186(4) Uani 1 1 d . . . . . H51D H 0.672003 0.858952 0.570920 0.028 Uiso 1 1 d R U . . . H51E H 0.536451 0.953435 0.641324 0.028 Uiso 1 1 d R U . . . H51F H 0.451951 0.905596 0.550559 0.028 Uiso 1 1 d R U . . . N71B N 0.3320(2) 0.69652(14) 0.96550(12) 0.0165(3) Uani 1 1 d . . . . . H71C H 0.299082 0.631366 1.003496 0.020 Uiso 1 1 d R U . . . H71D H 0.330443 0.760531 0.995975 0.020 Uiso 1 1 d R U . . . N1C N 0.3510(2) 0.83966(14) 1.26248(13) 0.0170(3) Uani 1 1 d . . . . . O1C O 0.3918(2) 0.80553(14) 1.35657(11) 0.0232(3) Uani 1 1 d . . . . . O2C O 0.4244(2) 0.92150(14) 1.20570(12) 0.0265(3) Uani 1 1 d . . . . . O3C O 0.2382(2) 0.79163(15) 1.22649(14) 0.0314(4) Uani 1 1 d . . . . . O3W O 0.1065(2) 1.14548(14) 0.89890(11) 0.0220(3) Uani 1 1 d D . . . . H31W H 0.138(4) 1.157(3) 0.8332(9) 0.033 Uiso 1 1 d D U . . . H32W H -0.003(2) 1.129(3) 0.909(2) 0.033 Uiso 1 1 d D U . . . O4W O 0.2076(2) 1.18159(14) 0.68596(12) 0.0224(3) Uani 1 1 d D . . . . H41W H 0.319(2) 1.190(3) 0.661(2) 0.034 Uiso 1 1 d D U . . . H42W H 0.143(4) 1.233(2) 0.6437(18) 0.034 Uiso 1 1 d D U . . . O5W O 0.2568(3) 0.93265(15) 1.01826(13) 0.0371(4) Uani 1 1 d . . . . . H51W H 0.320367 0.939476 1.068981 0.056 Uiso 1 1 d R U . . . H52W H 0.230485 1.001861 0.979583 0.056 Uiso 1 1 d R U . . . 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 0.01361(14) 0.01095(14) 0.00624(13) -0.00157(9) 0.00080(9) -0.00234(10) N1A 0.0153(7) 0.0100(6) 0.0105(6) -0.0009(5) 0.0000(5) -0.0048(5) C2A 0.0126(7) 0.0101(7) 0.0117(7) -0.0017(6) 0.0002(6) -0.0027(6) N3A 0.0122(6) 0.0113(6) 0.0077(6) -0.0014(5) 0.0003(5) -0.0023(5) C3AA 0.0092(7) 0.0117(7) 0.0076(7) -0.0014(6) -0.0003(5) -0.0010(6) N4A 0.0123(6) 0.0111(7) 0.0097(6) -0.0009(5) 0.0000(5) -0.0020(5) C5A 0.0101(7) 0.0119(8) 0.0125(8) -0.0008(6) -0.0023(6) -0.0016(6) C6A 0.0146(8) 0.0111(7) 0.0124(8) -0.0033(6) -0.0005(6) -0.0033(6) C7A 0.0112(7) 0.0131(8) 0.0107(7) -0.0040(6) -0.0003(6) -0.0020(6) N8A 0.0116(6) 0.0098(6) 0.0076(6) -0.0008(5) -0.0002(5) -0.0026(5) C51A 0.0197(8) 0.0116(8) 0.0164(8) 0.0007(6) -0.0014(7) -0.0048(6) N71A 0.0263(8) 0.0162(7) 0.0090(7) -0.0041(5) 0.0024(6) -0.0095(6) O1W 0.0193(6) 0.0164(6) 0.0100(6) -0.0032(5) 0.0025(5) -0.0080(5) O2W 0.0133(6) 0.0200(6) 0.0107(6) -0.0065(5) -0.0003(4) -0.0001(5) N1B 0.0182(7) 0.0115(7) 0.0124(7) -0.0008(5) 0.0009(5) -0.0040(6) C2B 0.0180(8) 0.0145(8) 0.0149(8) -0.0042(6) 0.0011(6) -0.0050(7) N3B 0.0177(7) 0.0153(7) 0.0113(7) -0.0042(5) 0.0007(5) -0.0046(6) C3AB 0.0107(7) 0.0148(8) 0.0084(7) -0.0030(6) 0.0000(6) -0.0016(6) N4B 0.0127(7) 0.0148(7) 0.0109(7) -0.0008(5) 0.0000(5) -0.0032(5) C5B 0.0093(7) 0.0134(8) 0.0153(8) 0.0003(6) -0.0006(6) -0.0012(6) C6B 0.0136(8) 0.0118(8) 0.0162(8) -0.0036(6) -0.0018(6) -0.0025(6) C7B 0.0103(7) 0.0136(8) 0.0114(7) -0.0042(6) -0.0025(6) 0.0000(6) N8B 0.0131(6) 0.0105(7) 0.0086(6) -0.0013(5) 0.0001(5) -0.0024(5) C51B 0.0181(8) 0.0158(8) 0.0201(9) 0.0021(7) 0.0007(7) -0.0044(7) N71B 0.0240(8) 0.0150(7) 0.0109(7) -0.0052(5) 0.0001(6) -0.0034(6) N1C 0.0152(7) 0.0133(7) 0.0213(8) 0.0000(6) -0.0006(6) -0.0024(6) O1C 0.0214(7) 0.0268(7) 0.0187(7) 0.0037(6) -0.0019(5) -0.0039(6) O2C 0.0317(8) 0.0270(8) 0.0245(7) 0.0063(6) -0.0061(6) -0.0192(6) O3C 0.0349(9) 0.0275(8) 0.0381(9) 0.0043(7) -0.0145(7) -0.0197(7) O3W 0.0261(7) 0.0245(7) 0.0181(7) -0.0069(6) -0.0011(6) -0.0086(6) O4W 0.0201(7) 0.0248(7) 0.0215(7) 0.0051(6) -0.0057(5) -0.0065(6) O5W 0.0677(12) 0.0209(8) 0.0255(8) -0.0045(6) -0.0146(8) -0.0079(8) 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' 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 O2W Zn1 O2W 180.0 2_766 . O2W Zn1 N3A 89.91(5) 2_766 . O2W Zn1 N3A 90.09(5) . . O2W Zn1 N3A 90.09(5) 2_766 2_766 O2W Zn1 N3A 89.91(5) . 2_766 N3A Zn1 N3A 180.0 . 2_766 O2W Zn1 O1W 93.91(5) 2_766 2_766 O2W Zn1 O1W 86.09(5) . 2_766 N3A Zn1 O1W 88.87(5) . 2_766 N3A Zn1 O1W 91.13(5) 2_766 2_766 O2W Zn1 O1W 86.09(5) 2_766 . O2W Zn1 O1W 93.91(5) . . N3A Zn1 O1W 91.13(5) . . N3A Zn1 O1W 88.87(5) 2_766 . O1W Zn1 O1W 180.0 2_766 . C2A N1A N8A 101.16(13) . . N1A C2A N3A 116.31(15) . . N1A C2A H2A 121.8 . . N3A C2A H2A 121.9 . . C3AA N3A C2A 103.43(13) . . C3AA N3A Zn1 127.89(11) . . C2A N3A Zn1 128.62(11) . . N4A C3AA N3A 128.43(15) . . N4A C3AA N8A 123.43(15) . . N3A C3AA N8A 108.13(14) . . C3AA N4A C5A 115.77(14) . . N4A C5A C6A 123.14(16) . . N4A C5A C51A 115.87(15) . . C6A C5A C51A 120.97(15) . . C5A C6A C7A 120.62(15) . . C5A C6A H6A 119.7 . . C7A C6A H6A 119.7 . . N71A C7A N8A 118.82(15) . . N71A C7A C6A 126.65(16) . . N8A C7A C6A 114.54(15) . . C7A N8A C3AA 122.43(14) . . C7A N8A N1A 126.60(14) . . C3AA N8A N1A 110.96(13) . . C5A C51A H51A 109.5 . . C5A C51A H51B 109.4 . . H51A C51A H51B 109.5 . . C5A C51A H51C 109.5 . . H51A C51A H51C 109.5 . . H51B C51A H51C 109.5 . . C7A N71A H71A 119.9 . . C7A N71A H71B 120.1 . . H71A N71A H71B 120.0 . . Zn1 O1W H11W 131.1(17) . . Zn1 O1W H12W 107.7(17) . . H11W O1W H12W 104(2) . . Zn1 O2W H21W 123.6(17) . . Zn1 O2W H22W 122.2(17) . . H21W O2W H22W 106(2) . . C2B N1B N8B 101.00(14) . . N1B C2B N3B 116.91(16) . . N1B C2B H2B 121.6 . . N3B C2B H2B 121.5 . . C3AB N3B C2B 103.08(14) . . N4B C3AB N3B 128.60(16) . . N4B C3AB N8B 123.02(15) . . N3B C3AB N8B 108.38(15) . . C3AB N4B C5B 115.63(15) . . N4B C5B C6B 123.76(16) . . N4B C5B C51B 115.41(16) . . C6B C5B C51B 120.82(16) . . C5B C6B C7B 120.26(16) . . C5B C6B H6B 119.9 . . C7B C6B H6B 119.8 . . N71B C7B N8B 118.05(16) . . N71B C7B C6B 127.56(16) . . N8B C7B C6B 114.39(15) . . N1B N8B C7B 126.45(14) . . N1B N8B C3AB 110.63(14) . . C7B N8B C3AB 122.92(15) . . C5B C51B H51D 109.5 . . C5B C51B H51E 109.5 . . H51D C51B H51E 109.5 . . C5B C51B H51F 109.4 . . H51D C51B H51F 109.5 . . H51E C51B H51F 109.5 . . C7B N71B H71C 120.0 . . C7B N71B H71D 120.0 . . H71C N71B H71D 120.0 . . O3C N1C O2C 120.18(17) . . O3C N1C O1C 119.72(16) . . O2C N1C O1C 120.09(16) . . H31W O3W H32W 108(3) . . H41W O4W H42W 101(3) . . H51W O5W H52W 109.2 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O2W 2.0650(13) 2_766 Zn1 O2W 2.0650(13) . Zn1 N3A 2.1471(14) . Zn1 N3A 2.1471(14) 2_766 Zn1 O1W 2.1830(13) 2_766 Zn1 O1W 2.1831(13) . N1A C2A 1.323(2) . N1A N8A 1.3813(19) . C2A N3A 1.365(2) . C2A H2A 0.9500 . N3A C3AA 1.346(2) . C3AA N4A 1.332(2) . C3AA N8A 1.371(2) . N4A C5A 1.349(2) . C5A C6A 1.390(2) . C5A C51A 1.497(2) . C6A C7A 1.398(2) . C6A H6A 0.9500 . C7A N71A 1.319(2) . C7A N8A 1.370(2) . C51A H51A 0.9800 . C51A H51B 0.9800 . C51A H51C 0.9800 . N71A H71A 0.8800 . N71A H71B 0.8800 . O1W H11W 0.843(10) . O1W H12W 0.846(10) . O2W H21W 0.842(10) . O2W H22W 0.841(10) . N1B C2B 1.329(2) . N1B N8B 1.371(2) . C2B N3B 1.353(2) . C2B H2B 0.9500 . N3B C3AB 1.342(2) . C3AB N4B 1.331(2) . C3AB N8B 1.379(2) . N4B C5B 1.349(2) . C5B C6B 1.394(2) . C5B C51B 1.502(2) . C6B C7B 1.398(2) . C6B H6B 0.9500 . C7B N71B 1.327(2) . C7B N8B 1.371(2) . C51B H51D 0.9800 . C51B H51E 0.9800 . C51B H51F 0.9800 . N71B H71C 0.8800 . N71B H71D 0.8800 . N1C O3C 1.242(2) . N1C O2C 1.252(2) . N1C O1C 1.263(2) . O3W H31W 0.840(10) . O3W H32W 0.838(10) . O4W H41W 0.839(10) . O4W H42W 0.840(10) . O5W H51W 0.8663 . O5W H52W 0.8619 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag N71A H71A N1B 0.88 2.15 2.919(2) 145.5 1_654 yes N71A H71B O3W 0.88 2.01 2.877(2) 167.5 1_644 yes N71B H71D O5W 0.88 1.98 2.809(2) 156.3 . yes O1W H11W O1C 0.843(10) 2.145(14) 2.9374(19) 157(2) 2_667 yes O1W H12W N4A 0.846(10) 1.912(13) 2.7135(19) 158(2) . yes O2W H21W N3B 0.842(10) 1.967(12) 2.789(2) 165(2) 2_666 yes O2W H22W N4B 0.841(10) 1.942(10) 2.7782(19) 173(2) . yes O3W H31W O4W 0.840(10) 1.882(10) 2.722(2) 180(3) . yes O3W H32W O5W 0.838(10) 2.135(13) 2.945(2) 162(3) 2_577 yes O4W H41W O1C 0.839(10) 2.070(12) 2.887(2) 164(3) 2_677 yes O4W H42W O1W 0.840(10) 2.167(13) 2.9742(19) 161(3) 1_465 yes O5W H51W O2C 0.87 1.96 2.807(2) 164.0 . yes O5W H52W O3W 0.86 1.91 2.749(2) 164.9 . yes