#------------------------------------------------------------------------------ #$Date: 2022-04-04 09:03:52 +0300 (Mon, 04 Apr 2022) $ #$Revision: 274295 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/02/3000223.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_3000223 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+, S O4 2-, 1.5(H2 O)' _chemical_formula_sum 'C12 H25 N10 O9.5 S Zn' _chemical_formula_weight 558.85 _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 mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 71.664(3) _cell_angle_beta 74.549(3) _cell_angle_gamma 76.161(3) _cell_formula_units_Z 2 _cell_length_a 8.0644(6) _cell_length_b 11.9048(10) _cell_length_c 12.3145(10) _cell_measurement_reflns_used 18022 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.742 _cell_measurement_theta_min 2.868 _cell_volume 1065.96(15) _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 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method 'Phi and Omega Scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0701 _diffrn_reflns_av_unetI/netI 0.0421 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 32729 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.743 _diffrn_reflns_theta_min 2.659 _diffrn_source 'Fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.323 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.5986 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Bruker SADABS (Bruker, 1999)' _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 1.741 _exptl_crystal_description Irregular _exptl_crystal_F_000 578 _exptl_crystal_size_max 0.170 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.130 _refine_diff_density_max 0.901 _refine_diff_density_min -0.944 _refine_diff_density_rms 0.136 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.935 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 337 _refine_ls_number_reflns 5513 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 0.934 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0390 _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^+2.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0962 _refine_ls_wR_factor_ref 0.1021 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4768 _reflns_number_total 5513 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file zn3.cif _cod_data_source_block zn3 _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 3000223 into public domain as published material. ; _cod_original_formula_sum 'C12 H25 N10 O9.50 S Zn' _cod_database_code 3000223 _cod_database_fobs_code 3000223 _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 0.806 _shelx_estimated_absorpt_t_max 0.847 _shelx_res_file ; TITL [Zn(C6H7N5)2(H2O)4]SO4.1.5H2O zn3.res created by SHELXL-2018/3 at 16:08:07 on 11-Jan-2019 CELL 0.71073 8.0644 11.9048 12.3145 71.664 74.549 76.161 ZERR 2 0.0006 0.001 0.001 0.003 0.003 0.003 LATT 1 SFAC C H N O S Zn UNIT 24 50 20 19 2 2 SIZE 0.17 0.15 0.13 TEMP -173.15 L.S. 10 PLAN 20 EQIV $1 -x, -y+1, -z+1 EQIV $2 -x+1, -y+1, -z EQIV $3 x+1, y, z EQIV $4 -x+1, -y+1, -z+1 EQIV $5 -x, -y+1, -z HTAB N71A N1A_$1 HTAB N71A O1S_$1 HTAB O3W O1S HTAB O3W O5W HTAB O4W O2S_$5 HTAB O4W O1S HTAB N71B N1B_$4 HTAB N71B O4S_$1 HTAB O5W O2S_$3 HTAB O5W N4B_$2 BOND $H LIST 6 fmap 2 acta EADP O1W O1W' EADP O2W O2W' DFIX 0.84 0.01 O3W H31W O3W H32W O4W H41W O4W H42W O5W H51W O5W H52W WGHT 0.050000 2.500000 FVAR 0.57264 0.61458 ZN1 6 0.500000 0.000000 0.500000 10.50000 0.00913 0.00921 = 0.00712 -0.00242 -0.00158 -0.00066 PART 1 O1W 4 0.332295 -0.082803 0.656309 10.60000 0.01711 0.01692 = 0.01027 -0.00255 0.00135 -0.00756 O2W 4 0.336131 -0.002142 0.388653 10.60000 0.01348 0.01696 = 0.01188 -0.00625 -0.00535 0.00059 PART 2 O1W' 4 0.256801 -0.049189 0.588583 10.40000 0.01711 0.01692 = 0.01027 -0.00255 0.00135 -0.00756 O2W' 4 0.434791 0.055276 0.333853 10.40000 0.01348 0.01696 = 0.01188 -0.00625 -0.00535 0.00059 PART 0 N1A 3 0.175539 0.350042 0.497399 11.00000 0.01954 0.01419 = 0.00812 -0.00112 -0.00575 0.00101 C2A 1 0.273010 0.263436 0.450738 11.00000 0.01916 0.01409 = 0.00962 -0.00142 -0.00433 0.00181 AFIX 43 H2A 2 0.276739 0.264147 0.372769 11.00000 -1.20000 AFIX 0 N3A 3 0.367434 0.173453 0.520798 11.00000 0.01398 0.01253 = 0.00846 -0.00195 -0.00289 0.00108 C3AA 1 0.327080 0.205822 0.621556 11.00000 0.00957 0.00980 = 0.00915 -0.00155 -0.00090 -0.00076 N4A 3 0.384086 0.148513 0.720084 11.00000 0.01064 0.01235 = 0.00952 -0.00211 -0.00343 -0.00068 C5A 1 0.314330 0.199850 0.809666 11.00000 0.01176 0.01163 = 0.00985 -0.00104 -0.00286 -0.00395 C6A 1 0.195496 0.306708 0.801035 11.00000 0.01548 0.01211 = 0.00951 -0.00326 -0.00204 -0.00256 AFIX 43 H6A 2 0.151683 0.338741 0.866750 11.00000 -1.20000 AFIX 0 C7A 1 0.140249 0.367159 0.696249 11.00000 0.01234 0.01086 = 0.01089 -0.00323 -0.00131 -0.00301 N8A 3 0.211542 0.312226 0.607920 11.00000 0.01234 0.01022 = 0.00813 -0.00075 -0.00371 -0.00001 C51A 1 0.368925 0.131506 0.922844 11.00000 0.02139 0.01610 = 0.01022 -0.00156 -0.00820 -0.00107 AFIX 137 H51A 2 0.343776 0.049712 0.945574 11.00000 -1.50000 H51B 2 0.304347 0.171787 0.983642 11.00000 -1.50000 H51C 2 0.494398 0.128272 0.913415 11.00000 -1.50000 AFIX 0 N71A 3 0.026019 0.467994 0.675617 11.00000 0.02086 0.01171 = 0.01180 -0.00397 -0.00501 0.00366 AFIX 93 H71A 2 -0.002137 0.497901 0.606601 11.00000 -1.20000 H71B 2 -0.021642 0.505012 0.730939 11.00000 -1.20000 AFIX 0 ZN2 6 0.500000 0.500000 0.000000 10.50000 0.01019 0.00947 = 0.00642 -0.00179 -0.00292 0.00046 O3W 4 0.463126 0.335176 0.119357 11.00000 0.01100 0.01260 = 0.01520 -0.00044 -0.00199 -0.00229 H31W 2 0.365282 0.313635 0.139856 11.00000 -1.50000 H32W 2 0.535231 0.272884 0.111139 11.00000 -1.50000 O4W 4 0.233222 0.539825 -0.000931 11.00000 0.00966 0.01886 = 0.01609 0.00395 -0.00337 -0.00112 H41W 2 0.161708 0.601033 -0.024505 11.00000 -1.50000 H42W 2 0.168926 0.495723 0.052390 11.00000 -1.50000 N1B 3 0.488220 0.523232 0.345050 11.00000 0.01330 0.01057 = 0.01009 -0.00315 -0.00450 0.00222 C2B 1 0.537134 0.491728 0.245638 11.00000 0.01377 0.01275 = 0.01050 -0.00434 -0.00523 0.00165 AFIX 43 H2B 2 0.621681 0.422516 0.237078 11.00000 -1.20000 AFIX 0 N3B 3 0.459571 0.563985 0.156547 11.00000 0.01516 0.01187 = 0.01006 -0.00487 -0.00554 0.00245 C3AB 1 0.352290 0.650360 0.202734 11.00000 0.01248 0.01032 = 0.00672 -0.00198 -0.00359 -0.00228 N4B 3 0.247034 0.747284 0.153261 11.00000 0.01281 0.01043 = 0.01063 -0.00158 -0.00507 0.00007 C5B 1 0.153601 0.817663 0.223528 11.00000 0.01144 0.00948 = 0.01473 -0.00295 -0.00299 -0.00257 C6B 1 0.159800 0.793172 0.340684 11.00000 0.01362 0.01148 = 0.01321 -0.00582 -0.00217 0.00071 AFIX 43 H6B 2 0.087127 0.844561 0.386295 11.00000 -1.20000 AFIX 0 C7B 1 0.272528 0.693289 0.391369 11.00000 0.01130 0.01327 = 0.00952 -0.00575 -0.00079 -0.00266 N8B 3 0.368558 0.625368 0.316740 11.00000 0.01031 0.00968 = 0.00816 -0.00331 -0.00335 0.00100 C51B 1 0.040913 0.930074 0.168143 11.00000 0.01443 0.01184 = 0.01619 -0.00198 -0.00400 0.00105 AFIX 137 H51D 2 0.106082 0.996981 0.140116 11.00000 -1.50000 H51E 2 -0.064163 0.948280 0.226010 11.00000 -1.50000 H51F 2 0.007296 0.918305 0.102166 11.00000 -1.50000 AFIX 0 N71B 3 0.297775 0.659511 0.499806 11.00000 0.01725 0.01755 = 0.00898 -0.00701 -0.00306 0.00338 AFIX 93 H71C 2 0.374287 0.595220 0.522179 11.00000 -1.20000 H71D 2 0.238038 0.701358 0.549482 11.00000 -1.20000 AFIX 0 S 5 0.024174 0.263094 0.205248 11.00000 0.00952 0.00992 = 0.00649 -0.00287 -0.00084 -0.00025 O1S 4 0.085978 0.376126 0.184067 11.00000 0.06761 0.03814 = 0.02015 -0.01556 0.01412 -0.04254 O2S 4 -0.017341 0.258505 0.097558 11.00000 0.01771 0.01925 = 0.01367 -0.00889 -0.00790 0.00278 O3S 4 0.162530 0.163692 0.237886 11.00000 0.06126 0.07256 = 0.03414 -0.03701 -0.03841 0.05561 O4S 4 -0.132130 0.257005 0.299703 11.00000 0.02701 0.03502 = 0.02074 -0.01909 0.01534 -0.01935 O5W 4 0.719665 0.152324 0.088625 11.00000 0.02159 0.01407 = 0.01237 -0.00068 -0.00439 -0.00077 H51W 2 0.807367 0.170715 0.098840 11.00000 -1.50000 H52W 2 0.726509 0.179947 0.016158 11.00000 -1.50000 O6W 4 -0.001957 -0.020485 0.532688 10.50000 0.03309 0.04131 = 0.02629 0.00259 -0.00810 -0.00361 HKLF 4 REM [Zn(C6H7N5)2(H2O)4]SO4.1.5H2O REM wR2 = 0.1021, GooF = S = 0.935, Restrained GooF = 0.934 for all data REM R1 = 0.0390 for 4768 Fo > 4sig(Fo) and 0.0467 for all 5513 data REM 337 parameters refined using 6 restraints END WGHT 0.0495 1.4281 REM Highest difference peak 0.901, deepest hole -0.944, 1-sigma level 0.136 Q1 1 0.1385 0.1377 0.2557 11.00000 0.05 0.90 Q2 1 -0.0052 0.4048 0.1808 11.00000 0.05 0.77 Q3 1 0.1843 0.2216 0.2196 11.00000 0.05 0.70 Q4 1 0.2675 -0.1375 0.6674 11.00000 0.05 0.61 Q5 1 0.3316 -0.0760 0.7267 11.00000 0.05 0.60 Q6 1 0.4041 -0.0399 0.3404 11.00000 0.05 0.60 Q7 1 0.2979 0.0628 0.3405 11.00000 0.05 0.59 Q8 1 0.2670 -0.0432 0.6405 11.00000 0.05 0.50 Q9 1 0.1112 0.3538 0.2064 11.00000 0.05 0.48 Q10 1 0.1309 -0.0260 0.4881 11.00000 0.05 0.43 Q11 1 0.3833 0.3033 0.9622 11.00000 0.05 0.42 Q12 1 0.3927 -0.0974 0.6719 11.00000 0.05 0.37 Q13 1 0.1583 -0.0242 0.5361 11.00000 0.05 0.36 Q14 1 0.2019 0.5240 0.1660 11.00000 0.05 0.34 Q15 1 0.2963 -0.0593 0.5448 11.00000 0.05 0.34 Q16 1 0.2325 0.1694 0.1845 11.00000 0.05 0.33 Q17 1 0.4328 0.2229 1.0067 11.00000 0.05 0.33 Q18 1 0.3550 0.3212 0.8368 11.00000 0.05 0.33 Q19 1 -0.1351 0.5311 0.8018 11.00000 0.05 0.33 Q20 1 0.3501 0.8081 0.4658 11.00000 0.05 0.32 ; _shelx_res_checksum 24316 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 0.500000 0.000000 0.500000 0.00861(9) Uani 1 2 d S . P . . O1W O 0.3323(4) -0.0828(2) 0.6563(2) 0.0150(4) Uani 0.6 1 d . . P A 1 O2W O 0.3361(3) -0.0021(2) 0.3887(2) 0.0136(4) Uani 0.6 1 d . . P A 1 O1W' O 0.2568(5) -0.0492(4) 0.5886(3) 0.0150(4) Uani 0.4 1 d . . P A 2 O2W' O 0.4348(5) 0.0553(4) 0.3339(3) 0.0136(4) Uani 0.4 1 d . . P A 2 N1A N 0.1755(3) 0.35004(17) 0.49740(16) 0.0145(4) Uani 1 1 d . . . . . C2A C 0.2730(3) 0.2634(2) 0.45074(19) 0.0153(4) Uani 1 1 d . . . . . H2A H 0.276739 0.264147 0.372769 0.018 Uiso 1 1 calc R U . . . N3A N 0.3674(2) 0.17345(17) 0.52080(16) 0.0123(4) Uani 1 1 d . . . . . C3AA C 0.3271(3) 0.20582(18) 0.62156(18) 0.0101(4) Uani 1 1 d . . . . . N4A N 0.3841(2) 0.14851(16) 0.72008(16) 0.0110(3) Uani 1 1 d . . . . . C5A C 0.3143(3) 0.19985(19) 0.80967(19) 0.0110(4) Uani 1 1 d . . . . . C6A C 0.1955(3) 0.30671(19) 0.80104(19) 0.0124(4) Uani 1 1 d . . . . . H6A H 0.151683 0.338741 0.866750 0.015 Uiso 1 1 calc R U . . . C7A C 0.1402(3) 0.36716(19) 0.69625(19) 0.0113(4) Uani 1 1 d . . . . . N8A N 0.2115(2) 0.31223(16) 0.60792(16) 0.0107(3) Uani 1 1 d . . . . . C51A C 0.3689(3) 0.1315(2) 0.92284(19) 0.0158(4) Uani 1 1 d . . . . . H51A H 0.343776 0.049712 0.945574 0.024 Uiso 1 1 calc R U . . . H51B H 0.304347 0.171787 0.983642 0.024 Uiso 1 1 calc R U . . . H51C H 0.494398 0.128272 0.913415 0.024 Uiso 1 1 calc R U . . . N71A N 0.0260(3) 0.46799(17) 0.67562(17) 0.0154(4) Uani 1 1 d . . . . . H71A H -0.002137 0.497901 0.606601 0.019 Uiso 1 1 calc R U . . . H71B H -0.021642 0.505012 0.730939 0.019 Uiso 1 1 calc R U . . . Zn2 Zn 0.500000 0.500000 0.000000 0.00892(9) Uani 1 2 d S . P . . O3W O 0.4631(2) 0.33518(14) 0.11936(14) 0.0138(3) Uani 1 1 d D . . . . H31W H 0.365(2) 0.314(3) 0.140(3) 0.021 Uiso 1 1 d D U . . . H32W H 0.535(3) 0.2729(18) 0.111(3) 0.021 Uiso 1 1 d D U . . . O4W O 0.2332(2) 0.53983(15) -0.00093(15) 0.0170(3) Uani 1 1 d D . . . . H41W H 0.162(3) 0.6010(19) -0.025(3) 0.026 Uiso 1 1 d D U . . . H42W H 0.169(4) 0.496(2) 0.052(2) 0.026 Uiso 1 1 d D U . . . N1B N 0.4882(2) 0.52323(16) 0.34505(16) 0.0116(3) Uani 1 1 d . . . . . C2B C 0.5371(3) 0.49173(19) 0.24564(19) 0.0122(4) Uani 1 1 d . . . . . H2B H 0.621681 0.422516 0.237078 0.015 Uiso 1 1 calc R U . . . N3B N 0.4596(2) 0.56399(16) 0.15655(16) 0.0122(4) Uani 1 1 d . . . . . C3AB C 0.3523(3) 0.65036(18) 0.20273(18) 0.0095(4) Uani 1 1 d . . . . . N4B N 0.2470(2) 0.74728(16) 0.15326(16) 0.0114(3) Uani 1 1 d . . . . . C5B C 0.1536(3) 0.81766(19) 0.22353(19) 0.0118(4) Uani 1 1 d . . . . . C6B C 0.1598(3) 0.79317(19) 0.34068(19) 0.0128(4) Uani 1 1 d . . . . . H6B H 0.087127 0.844561 0.386295 0.015 Uiso 1 1 calc R U . . . C7B C 0.2725(3) 0.69329(19) 0.39137(18) 0.0109(4) Uani 1 1 d . . . . . N8B N 0.3686(2) 0.62537(16) 0.31674(15) 0.0094(3) Uani 1 1 d . . . . . C51B C 0.0409(3) 0.9301(2) 0.1681(2) 0.0150(4) Uani 1 1 d . . . . . H51D H 0.106082 0.996981 0.140116 0.023 Uiso 1 1 calc R U . . . H51E H -0.064163 0.948280 0.226010 0.023 Uiso 1 1 calc R U . . . H51F H 0.007296 0.918305 0.102166 0.023 Uiso 1 1 calc R U . . . N71B N 0.2978(3) 0.65951(18) 0.49981(16) 0.0148(4) Uani 1 1 d . . . . . H71C H 0.374287 0.595220 0.522179 0.018 Uiso 1 1 calc R U . . . H71D H 0.238038 0.701358 0.549482 0.018 Uiso 1 1 calc R U . . . S S 0.02417(7) 0.26309(4) 0.20525(4) 0.00890(11) Uani 1 1 d . . . . . O1S O 0.0860(3) 0.3761(2) 0.18407(17) 0.0388(6) Uani 1 1 d . . . . . O2S O -0.0173(2) 0.25851(15) 0.09756(14) 0.0159(3) Uani 1 1 d . . . . . O3S O 0.1625(4) 0.1637(3) 0.2379(2) 0.0568(9) Uani 1 1 d . . . . . O4S O -0.1321(3) 0.25701(18) 0.29970(16) 0.0263(4) Uani 1 1 d . . . . . O5W O 0.7197(2) 0.15232(15) 0.08862(15) 0.0169(3) Uani 1 1 d D . . . . H51W H 0.807(3) 0.171(3) 0.099(3) 0.025 Uiso 1 1 d D U . . . H52W H 0.727(4) 0.180(3) 0.0162(10) 0.025 Uiso 1 1 d D U . . . O6W O -0.0020(6) -0.0205(4) 0.5327(4) 0.0365(10) Uani 0.5 1 d . . P . . 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 0.00913(17) 0.00921(16) 0.00712(16) -0.00242(12) -0.00158(12) -0.00066(12) O1W 0.0171(11) 0.0169(11) 0.0103(10) -0.0026(8) 0.0014(8) -0.0076(9) O2W 0.0135(10) 0.0170(11) 0.0119(10) -0.0063(8) -0.0054(8) 0.0006(8) O1W' 0.0171(11) 0.0169(11) 0.0103(10) -0.0026(8) 0.0014(8) -0.0076(9) O2W' 0.0135(10) 0.0170(11) 0.0119(10) -0.0063(8) -0.0054(8) 0.0006(8) N1A 0.0195(10) 0.0142(9) 0.0081(8) -0.0011(7) -0.0057(7) 0.0010(7) C2A 0.0192(11) 0.0141(10) 0.0096(10) -0.0014(8) -0.0043(8) 0.0018(8) N3A 0.0140(9) 0.0125(8) 0.0085(8) -0.0019(7) -0.0029(7) 0.0011(7) C3AA 0.0096(9) 0.0098(9) 0.0092(9) -0.0015(7) -0.0009(7) -0.0008(7) N4A 0.0106(8) 0.0124(8) 0.0095(8) -0.0021(7) -0.0034(6) -0.0007(6) C5A 0.0118(10) 0.0116(9) 0.0099(9) -0.0010(7) -0.0029(7) -0.0039(8) C6A 0.0155(10) 0.0121(9) 0.0095(9) -0.0033(8) -0.0020(8) -0.0026(8) C7A 0.0123(10) 0.0109(9) 0.0109(9) -0.0032(8) -0.0013(7) -0.0030(8) N8A 0.0123(8) 0.0102(8) 0.0081(8) -0.0007(6) -0.0037(6) 0.0000(7) C51A 0.0214(11) 0.0161(10) 0.0102(10) -0.0016(8) -0.0082(8) -0.0011(9) N71A 0.0209(10) 0.0117(9) 0.0118(9) -0.0040(7) -0.0050(7) 0.0037(7) Zn2 0.01019(17) 0.00947(16) 0.00642(16) -0.00179(12) -0.00292(12) 0.00046(12) O3W 0.0110(7) 0.0126(7) 0.0152(8) -0.0004(6) -0.0020(6) -0.0023(6) O4W 0.0097(7) 0.0189(8) 0.0161(8) 0.0039(6) -0.0034(6) -0.0011(6) N1B 0.0133(9) 0.0106(8) 0.0101(8) -0.0032(7) -0.0045(7) 0.0022(7) C2B 0.0138(10) 0.0127(9) 0.0105(10) -0.0043(8) -0.0052(8) 0.0017(8) N3B 0.0152(9) 0.0119(8) 0.0101(8) -0.0049(7) -0.0055(7) 0.0024(7) C3AB 0.0125(9) 0.0103(9) 0.0067(9) -0.0020(7) -0.0036(7) -0.0023(7) N4B 0.0128(9) 0.0104(8) 0.0106(8) -0.0016(7) -0.0051(7) 0.0001(7) C5B 0.0114(10) 0.0095(9) 0.0147(10) -0.0029(8) -0.0030(8) -0.0026(7) C6B 0.0136(10) 0.0115(9) 0.0132(10) -0.0058(8) -0.0022(8) 0.0007(8) C7B 0.0113(10) 0.0133(9) 0.0095(9) -0.0058(8) -0.0008(7) -0.0027(8) N8B 0.0103(8) 0.0097(8) 0.0082(8) -0.0033(6) -0.0033(6) 0.0010(6) C51B 0.0144(10) 0.0118(10) 0.0162(10) -0.0020(8) -0.0040(8) 0.0010(8) N71B 0.0173(9) 0.0176(9) 0.0090(8) -0.0070(7) -0.0031(7) 0.0034(7) S 0.0095(2) 0.0099(2) 0.0065(2) -0.00287(17) -0.00084(17) -0.00025(17) O1S 0.0676(16) 0.0381(12) 0.0202(10) -0.0156(9) 0.0141(10) -0.0425(12) O2S 0.0177(8) 0.0192(8) 0.0137(8) -0.0089(6) -0.0079(6) 0.0028(6) O3S 0.0613(16) 0.0726(18) 0.0341(13) -0.0370(13) -0.0384(12) 0.0556(14) O4S 0.0270(10) 0.0350(11) 0.0207(9) -0.0191(8) 0.0153(7) -0.0193(8) O5W 0.0216(9) 0.0141(8) 0.0124(8) -0.0007(6) -0.0044(7) -0.0008(6) O6W 0.033(2) 0.041(3) 0.026(2) 0.003(2) -0.008(2) -0.004(2) 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' 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 O1W' Zn1 O2W' 93.92(16) . . O1W' Zn1 O2W' 86.08(16) 2_656 . O2W' Zn1 O2W' 180.0 2_656 . O1W Zn1 O1W 180.0 2_656 . O1W' Zn1 N3A 82.78(12) . . O1W' Zn1 N3A 97.22(12) 2_656 . O2W' Zn1 N3A 93.03(12) 2_656 . O2W' Zn1 N3A 86.97(12) . . O1W Zn1 N3A 90.22(9) 2_656 . O1W Zn1 N3A 89.78(9) . . O1W Zn1 N3A 89.78(9) 2_656 2_656 O1W Zn1 N3A 90.22(9) . 2_656 N3A Zn1 N3A 180.0 . 2_656 O1W Zn1 O2W 93.50(10) 2_656 2_656 O1W Zn1 O2W 86.50(10) . 2_656 N3A Zn1 O2W 87.15(9) . 2_656 N3A Zn1 O2W 92.85(9) 2_656 2_656 O1W Zn1 O2W 86.49(10) 2_656 . O1W Zn1 O2W 93.50(10) . . N3A Zn1 O2W 92.85(9) . . N3A Zn1 O2W 87.15(9) 2_656 . O2W Zn1 O2W 180.0 2_656 . C2A N1A N8A 101.54(17) . . N1A C2A N3A 116.2(2) . . N1A C2A H2A 121.9 . . N3A C2A H2A 121.9 . . C3AA N3A C2A 103.45(18) . . C3AA N3A Zn1 125.09(14) . . C2A N3A Zn1 129.97(15) . . N4A C3AA N3A 128.4(2) . . N4A C3AA N8A 123.40(19) . . N3A C3AA N8A 108.22(18) . . C3AA N4A C5A 115.31(18) . . N4A C5A C6A 123.62(19) . . N4A C5A C51A 115.48(19) . . C6A C5A C51A 120.9(2) . . C5A C6A C7A 120.3(2) . . C5A C6A H6A 119.8 . . C7A C6A H6A 119.8 . . N71A C7A N8A 118.25(19) . . N71A C7A C6A 127.1(2) . . N8A C7A C6A 114.60(19) . . C7A N8A C3AA 122.70(18) . . C7A N8A N1A 126.67(18) . . C3AA N8A N1A 110.58(17) . . C5A C51A H51A 109.5 . . C5A C51A H51B 109.5 . . H51A C51A H51B 109.5 . . C5A C51A H51C 109.5 . . H51A C51A H51C 109.5 . . H51B C51A H51C 109.5 . . C7A N71A H71A 120.0 . . C7A N71A H71B 120.0 . . H71A N71A H71B 120.0 . . O3W Zn2 O3W 180.0 2_665 . O3W Zn2 O4W 89.30(6) 2_665 2_665 O3W Zn2 O4W 90.70(6) . 2_665 O3W Zn2 O4W 90.70(6) 2_665 . O3W Zn2 O4W 89.30(6) . . O4W Zn2 O4W 180.0 2_665 . O3W Zn2 N3B 95.20(7) 2_665 . O3W Zn2 N3B 84.80(7) . . O4W Zn2 N3B 87.42(7) 2_665 . O4W Zn2 N3B 92.58(7) . . O3W Zn2 N3B 84.80(7) 2_665 2_665 O3W Zn2 N3B 95.20(7) . 2_665 O4W Zn2 N3B 92.58(7) 2_665 2_665 O4W Zn2 N3B 87.42(7) . 2_665 N3B Zn2 N3B 180.0 . 2_665 Zn2 O3W H31W 121(2) . . Zn2 O3W H32W 120(2) . . H31W O3W H32W 105(3) . . Zn2 O4W H41W 136(2) . . Zn2 O4W H42W 117(2) . . H41W O4W H42W 103(3) . . C2B N1B N8B 101.35(17) . . N1B C2B N3B 116.28(19) . . N1B C2B H2B 121.9 . . N3B C2B H2B 121.9 . . C3AB N3B C2B 103.50(17) . . C3AB N3B Zn2 137.52(14) . . C2B N3B Zn2 117.89(14) . . N4B C3AB N3B 129.66(19) . . N4B C3AB N8B 122.39(19) . . N3B C3AB N8B 107.94(18) . . C3AB N4B C5B 115.63(18) . . N4B C5B C6B 124.0(2) . . N4B C5B C51B 116.47(19) . . C6B C5B C51B 119.49(19) . . C5B C6B C7B 120.2(2) . . C5B C6B H6B 119.9 . . C7B C6B H6B 119.9 . . N71B C7B N8B 118.07(19) . . N71B C7B C6B 127.7(2) . . N8B C7B C6B 114.23(19) . . N1B N8B C7B 125.59(18) . . N1B N8B C3AB 110.93(17) . . C7B N8B C3AB 123.46(18) . . C5B C51B H51D 109.5 . . C5B C51B H51E 109.5 . . H51D C51B H51E 109.5 . . C5B C51B H51F 109.5 . . 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 . . O3S S O4S 110.48(16) . . O3S S O1S 108.56(18) . . O4S S O1S 109.02(12) . . O3S S O2S 109.24(11) . . O4S S O2S 110.10(11) . . O1S S O2S 109.42(11) . . H51W O5W H52W 103(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1W' 2.095(4) . Zn1 O1W' 2.095(4) 2_656 Zn1 O2W' 2.111(4) 2_656 Zn1 O2W' 2.111(4) . Zn1 O1W 2.136(3) 2_656 Zn1 O1W 2.136(3) . Zn1 N3A 2.1455(18) . Zn1 N3A 2.1455(18) 2_656 Zn1 O2W 2.152(3) 2_656 Zn1 O2W 2.152(3) . N1A C2A 1.325(3) . N1A N8A 1.379(2) . C2A N3A 1.360(3) . C2A H2A 0.9500 . N3A C3AA 1.349(3) . C3AA N4A 1.332(3) . C3AA N8A 1.373(3) . N4A C5A 1.355(3) . C5A C6A 1.391(3) . C5A C51A 1.497(3) . C6A C7A 1.396(3) . C6A H6A 0.9500 . C7A N71A 1.326(3) . C7A N8A 1.370(3) . C51A H51A 0.9800 . C51A H51B 0.9800 . C51A H51C 0.9800 . N71A H71A 0.8800 . N71A H71B 0.8800 . Zn2 O3W 2.0810(16) 2_665 Zn2 O3W 2.0810(16) . Zn2 O4W 2.0917(16) 2_665 Zn2 O4W 2.0917(16) . Zn2 N3B 2.2075(18) . Zn2 N3B 2.2076(18) 2_665 O3W H31W 0.838(10) . O3W H32W 0.841(10) . O4W H41W 0.838(10) . O4W H42W 0.841(10) . N1B C2B 1.325(3) . N1B N8B 1.372(2) . C2B N3B 1.360(3) . C2B H2B 0.9500 . N3B C3AB 1.345(3) . C3AB N4B 1.337(3) . C3AB N8B 1.376(3) . N4B C5B 1.351(3) . C5B C6B 1.391(3) . C5B C51B 1.502(3) . C6B C7B 1.396(3) . C6B H6B 0.9500 . C7B N71B 1.324(3) . C7B N8B 1.374(3) . C51B H51D 0.9800 . C51B H51E 0.9800 . C51B H51F 0.9800 . N71B H71C 0.8800 . N71B H71D 0.8800 . S O3S 1.454(2) . S O4S 1.4685(17) . S O1S 1.4690(19) . S O2S 1.4713(16) . O5W H51W 0.838(10) . O5W H52W 0.840(10) . O6W O6W 0.796(8) 2_556 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 N1A 0.88 2.27 3.022(3) 143.2 2_566 yes N71A H71B O1S 0.88 1.91 2.762(3) 161.7 2_566 yes O3W H31W O1S 0.838(10) 2.17(2) 2.893(3) 144(3) . yes O3W H32W O5W 0.841(10) 1.833(11) 2.666(2) 171(3) . yes O4W H41W O2S 0.838(10) 1.908(11) 2.742(2) 173(3) 2_565 yes O4W H42W O1S 0.841(10) 1.879(14) 2.696(3) 164(3) . yes N71B H71C N1B 0.88 2.16 2.951(3) 149.5 2_666 yes N71B H71D O4S 0.88 1.99 2.832(3) 160.0 2_566 yes O5W H51W O2S 0.838(10) 1.943(14) 2.757(2) 164(3) 1_655 yes O5W H52W N4B 0.840(10) 1.965(11) 2.804(2) 176(3) 2_665 yes