#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303911.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_4303911
loop_
_publ_author_name
'Raquel Ferreirós-Martínez'
'David Esteban-Gómez'
'Andrés de Blas'
'Carlos Platas-Iglesias'
'Teresa Rodríguez-Blas'
_publ_contact_author_address
;
Departamento de Quimica Fundamental
Facultade de Ciencias
Universidade da Coruna
Campus da Zapateira s/n
15071 A Coruna
Spain
;
_publ_contact_author_email       ucambv@udc.es
_publ_contact_author_fax         '+ 34 981 167065'
_publ_contact_author_name        'De Blas, Andres'
_publ_contact_author_phone       '+ 34 981 167000'
_publ_section_title
;
Eight-Coordinate Zn(II), Cd(II), and Pb(II) Complexes Based on a
1,7-Diaza-12-crown-4 Platform Endowed with a Remarkable Selectivity over
Ca(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11821
_journal_page_last               11831
_journal_paper_doi               10.1021/ic901883h
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'2(C22 H27 N4 O6 Zn), C H4 O, 2(Cl O4), 5(H2 O)'
_chemical_formula_sum            'C45 H68 Cl2 N8 O26 Zn2'
_chemical_formula_weight         1338.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-03-19T10:57:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.658(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5316(16)
_cell_length_b                   28.823(4)
_cell_length_c                   15.644(2)
_cell_measurement_reflns_used    7842
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9686
_cell_measurement_theta_min      4.4658
_cell_measurement_wavelength     0.71073
_cell_volume                     5639.1(13)
_computing_cell_refinement
'SAINT V7.12A (Bruker Nonius 2004) in Apex2 suite.'
_computing_data_collection       'Apex2  V.1.0-27 (Bruker Nonius, 2005);'
_computing_data_reduction
'SAINT and XPREP Version 6.14 COPYRIGHT(c) 2003 Bruker-AXS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    DIRDIF99
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       'omega and  phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54810
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. Bruker AXS Inc., Madison,
Wisconsin, USA. or Sheldrick, G. M. (1996). 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14009
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+3.9748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                10044
_reflns_number_total             14009
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901883h_si_002_5.cif
_cod_data_source_block           compound3c
_cod_original_cell_volume        5639.2(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303911
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 0.8326(2) 0.33950(8) 0.53690(19) 0.0460(7) Uani 1 1 d D . .
O4W O 0.7617(2) 0.01728(10) 0.0225(2) 0.0583(8) Uani 1 1 d D . .
O50A O 1.1503(3) 0.43519(9) 0.53252(19) 0.0372(9) Uani 0.859(5) 1 d P A 1
H50A H 1.0862 0.4343 0.5452 0.056 Uiso 0.859(5) 1 calc PR A 1
C50A C 1.1832(5) 0.39038(15) 0.5086(3) 0.0552(16) Uani 0.859(5) 1 d P A 1
H53A H 1.2613 0.3897 0.5074 0.083 Uiso 0.859(5) 1 calc PR A 1
H52A H 1.1508 0.3828 0.4517 0.083 Uiso 0.859(5) 1 calc PR A 1
H51A H 1.1603 0.3676 0.5502 0.083 Uiso 0.859(5) 1 calc PR A 1
O3W O 0.6027(3) 0.06198(10) -0.07909(19) 0.0568(8) Uani 1 1 d D . .
O50B O 1.2214(15) 0.4278(6) 0.4932(12) 0.035(5) Uani 0.141(5) 1 d P A 2
H50B H 1.2139 0.45 0.4583 0.052 Uiso 0.141(5) 1 calc PR A 2
C50B C 1.293(2) 0.3960(9) 0.4634(16) 0.043(7) Uani 0.141(5) 1 d P A 2
H51B H 1.3572 0.4122 0.4464 0.065 Uiso 0.141(5) 1 calc PR A 2
H52B H 1.2598 0.3795 0.4138 0.065 Uiso 0.141(5) 1 calc PR A 2
H53B H 1.3134 0.3737 0.5089 0.065 Uiso 0.141(5) 1 calc PR A 2
O2W O 0.6341(2) 0.34603(8) 0.45397(18) 0.0448(7) Uani 1 1 d D . .
H21W H 0.698(2) 0.3389(14) 0.483(3) 0.067 Uiso 1 1 d D . .
H22W H 0.598(3) 0.3178(9) 0.453(3) 0.067 Uiso 1 1 d D . .
H51W H 0.8868 0.4492 0.5448 0.067 Uiso 1 1 d D . .
H52W H 0.941(3) 0.4268(12) 0.6231(11) 0.067 Uiso 1 1 d D . .
H31W H 0.601(3) 0.0937(7) -0.067(3) 0.067 Uiso 1 1 d D . .
H32W H 0.5299(19) 0.0576(13) -0.100(3) 0.067 Uiso 1 1 d D . .
H11W H 0.876(3) 0.3135(9) 0.531(3) 0.067 Uiso 1 1 d D . .
H12W H 0.880(3) 0.3634(9) 0.548(3) 0.067 Uiso 1 1 d D . .
H41W H 0.7222 0.026 -0.0277 0.067 Uiso 1 1 d D . .
H42W H 0.792(3) -0.0115(9) 0.009(2) 0.067 Uiso 1 1 d D . .
Zn1 Zn 0.46200(2) 0.144809(10) 0.277476(19) 0.01276(8) Uani 1 1 d . . .
C1 C 0.3918(2) 0.20891(9) 0.11344(17) 0.0146(5) Uani 1 1 d . . .
C2 C 0.2961(2) 0.20306(8) 0.16523(17) 0.0141(5) Uani 1 1 d . . .
C3 C 0.1972(2) 0.22126(9) 0.14113(18) 0.0177(6) Uani 1 1 d . . .
H3 H 0.1862 0.2389 0.09 0.021 Uiso 1 1 calc R . .
C4 C 0.1134(2) 0.21309(9) 0.19386(19) 0.0203(6) Uani 1 1 d . . .
H4 H 0.0441 0.2252 0.1792 0.024 Uiso 1 1 calc R . .
C5 C 0.1322(2) 0.18738(9) 0.26723(18) 0.0175(6) Uani 1 1 d . . .
H5 H 0.0761 0.1815 0.3039 0.021 Uiso 1 1 calc R . .
C6 C 0.2341(2) 0.17008(8) 0.28721(17) 0.0142(5) Uani 1 1 d . . .
C7 C 0.2591(2) 0.14165(9) 0.36674(17) 0.0156(5) Uani 1 1 d . . .
H7A H 0.2787 0.1627 0.4152 0.019 Uiso 1 1 calc R . .
H7B H 0.1943 0.1243 0.3808 0.019 Uiso 1 1 calc R . .
C8 C 0.3057(2) 0.06492(9) 0.31554(18) 0.0181(6) Uani 1 1 d . . .
H8A H 0.245 0.0536 0.3472 0.022 Uiso 1 1 calc R . .
H8B H 0.3624 0.0409 0.3201 0.022 Uiso 1 1 calc R . .
C9 C 0.2691(2) 0.07099(9) 0.22266(18) 0.0181(6) Uani 1 1 d . . .
H9A H 0.2468 0.0406 0.198 0.022 Uiso 1 1 calc R . .
H9B H 0.2066 0.0921 0.2179 0.022 Uiso 1 1 calc R . .
C10 C 0.4202(2) 0.05553(9) 0.14133(18) 0.0186(6) Uani 1 1 d . . .
H10A H 0.3876 0.0436 0.0864 0.022 Uiso 1 1 calc R . .
H10B H 0.4311 0.0292 0.1816 0.022 Uiso 1 1 calc R . .
C11 C 0.5250(2) 0.07914(9) 0.12771(17) 0.0175(6) Uani 1 1 d . . .
H11A H 0.575 0.0564 0.1047 0.021 Uiso 1 1 calc R . .
H11B H 0.5131 0.1042 0.0848 0.021 Uiso 1 1 calc R . .
C12 C 0.6146(2) 0.06094(9) 0.26565(17) 0.0165(6) Uani 1 1 d . . .
H12A H 0.6739 0.045 0.2387 0.02 Uiso 1 1 calc R . .
H12B H 0.5565 0.0381 0.2713 0.02 Uiso 1 1 calc R . .
C13 C 0.6541(2) 0.07731(9) 0.35427(17) 0.0161(5) Uani 1 1 d . . .
H13A H 0.6769 0.0503 0.3901 0.019 Uiso 1 1 calc R . .
H13B H 0.7164 0.0981 0.3499 0.019 Uiso 1 1 calc R . .
C14 C 0.5022(2) 0.07186(10) 0.43853(18) 0.0178(6) Uani 1 1 d . . .
H14A H 0.5344 0.0655 0.4968 0.021 Uiso 1 1 calc R . .
H14B H 0.491 0.042 0.408 0.021 Uiso 1 1 calc R . .
C15 C 0.3976(2) 0.09719(10) 0.44326(17) 0.0193(6) Uani 1 1 d . . .
H15A H 0.3478 0.0778 0.4745 0.023 Uiso 1 1 calc R . .
H15B H 0.41 0.1263 0.4759 0.023 Uiso 1 1 calc R . .
C16 C 0.6639(2) 0.12956(9) 0.18599(17) 0.0144(5) Uani 1 1 d . . .
H16A H 0.6458 0.1439 0.1294 0.017 Uiso 1 1 calc R . .
H16B H 0.7287 0.1104 0.1811 0.017 Uiso 1 1 calc R . .
C17 C 0.6877(2) 0.16724(8) 0.25093(16) 0.0130(5) Uani 1 1 d . . .
C18 C 0.7889(2) 0.18734(9) 0.26299(18) 0.0173(6) Uani 1 1 d . . .
H18 H 0.846 0.1773 0.2304 0.021 Uiso 1 1 calc R . .
C19 C 0.8044(2) 0.22196(10) 0.32281(18) 0.0185(6) Uani 1 1 d . . .
H19 H 0.8727 0.2361 0.3321 0.022 Uiso 1 1 calc R . .
C20 C 0.7196(2) 0.23618(9) 0.36972(17) 0.0175(6) Uani 1 1 d . . .
H20 H 0.7286 0.2602 0.4111 0.021 Uiso 1 1 calc R . .
C21 C 0.6223(2) 0.21456(9) 0.35458(16) 0.0140(5) Uani 1 1 d . . .
C22 C 0.5251(2) 0.22465(9) 0.40408(17) 0.0148(5) Uani 1 1 d . . .
N1 N 0.31523(17) 0.17800(7) 0.23759(14) 0.0118(4) Uani 1 1 d . . .
N2 N 0.34770(17) 0.10833(7) 0.35661(14) 0.0132(4) Uani 1 1 d . . .
O3 O 0.35300(15) 0.08975(6) 0.17597(12) 0.0165(4) Uani 1 1 d . . .
N3 N 0.57427(17) 0.09926(7) 0.20868(14) 0.0130(4) Uani 1 1 d . . .
O4 O 0.57029(15) 0.10150(6) 0.39290(12) 0.0171(4) Uani 1 1 d . . .
N4 N 0.60655(17) 0.18106(7) 0.29536(13) 0.0116(4) Uani 1 1 d . . .
O1 O 0.47565(15) 0.18976(6) 0.13524(12) 0.0168(4) Uani 1 1 d . . .
O2 O 0.37417(16) 0.23522(7) 0.04654(12) 0.0204(4) Uani 1 1 d . . .
H2 H 0.4294 0.2363 0.0189 0.031 Uiso 1 1 calc R . .
O5 O 0.44540(15) 0.20063(6) 0.38873(12) 0.0170(4) Uani 1 1 d . . .
O6 O 0.53330(16) 0.25787(6) 0.45838(12) 0.0192(4) Uani 1 1 d . . .
Zn2 Zn -0.01395(2) 0.137344(10) 0.703028(19) 0.01356(8) Uani 1 1 d . . .
C23 C 0.0596(2) 0.20422(9) 0.86777(17) 0.0160(6) Uani 1 1 d . . .
C24 C 0.1547(2) 0.19403(9) 0.81719(17) 0.0154(5) Uani 1 1 d . . .
C25 C 0.2555(2) 0.21044(9) 0.84146(19) 0.0195(6) Uani 1 1 d . . .
H25 H 0.2675 0.2286 0.8918 0.023 Uiso 1 1 calc R . .
C26 C 0.3388(2) 0.19984(9) 0.7910(2) 0.0221(6) Uani 1 1 d . . .
H26 H 0.4091 0.2105 0.8063 0.027 Uiso 1 1 calc R . .
C27 C 0.3182(2) 0.17350(9) 0.71794(19) 0.0204(6) Uani 1 1 d . . .
H27 H 0.3742 0.1661 0.6822 0.024 Uiso 1 1 calc R . .
C28 C 0.2147(2) 0.15798(9) 0.69736(17) 0.0148(5) Uani 1 1 d . . .
C29 C 0.1889(2) 0.12899(9) 0.61904(17) 0.0164(5) Uani 1 1 d . . .
H29A H 0.1733 0.1498 0.5694 0.02 Uiso 1 1 calc R . .
H29B H 0.2523 0.1101 0.6072 0.02 Uiso 1 1 calc R . .
C30 C 0.0474(2) 0.08728(10) 0.54107(17) 0.0190(6) Uani 1 1 d . . .
H30A H 0.096 0.0668 0.5108 0.023 Uiso 1 1 calc R . .
H30B H 0.0391 0.1165 0.5082 0.023 Uiso 1 1 calc R . .
C31 C -0.0602(2) 0.06407(10) 0.54393(18) 0.0188(6) Uani 1 1 d . . .
H31A H -0.0907 0.0576 0.4852 0.023 Uiso 1 1 calc R . .
H31B H -0.0534 0.0344 0.5758 0.023 Uiso 1 1 calc R . .
C32 C -0.2142(2) 0.07374(9) 0.62539(17) 0.0149(5) Uani 1 1 d . . .
H32A H -0.24 0.0471 0.59 0.018 Uiso 1 1 calc R . .
H32B H -0.2739 0.096 0.6286 0.018 Uiso 1 1 calc R . .
C33 C -0.1789(2) 0.05718(9) 0.71428(17) 0.0161(6) Uani 1 1 d . . .
H33A H -0.2412 0.0438 0.7413 0.019 Uiso 1 1 calc R . .
H33B H -0.1253 0.0322 0.7097 0.019 Uiso 1 1 calc R . .
C34 C -0.0856(2) 0.07344(10) 0.85203(17) 0.0181(6) Uani 1 1 d . . .
H34A H -0.139 0.0523 0.8749 0.022 Uiso 1 1 calc R . .
H34B H -0.0702 0.0982 0.8949 0.022 Uiso 1 1 calc R . .
C35 C 0.0154(2) 0.04685(10) 0.83933(18) 0.0193(6) Uani 1 1 d . . .
H35A H 0.0435 0.0329 0.894 0.023 Uiso 1 1 calc R . .
H35B H 0.0016 0.0218 0.7969 0.023 Uiso 1 1 calc R . .
C36 C 0.1714(2) 0.05898(9) 0.76251(18) 0.0176(6) Uani 1 1 d . . .
H36A H 0.1905 0.0283 0.7873 0.021 Uiso 1 1 calc R . .
H36B H 0.2361 0.0788 0.7669 0.021 Uiso 1 1 calc R . .
C37 C 0.1333(2) 0.05341(9) 0.66960(18) 0.0182(6) Uani 1 1 d . . .
H37A H 0.1924 0.0405 0.6378 0.022 Uiso 1 1 calc R . .
H37B H 0.0738 0.0307 0.6655 0.022 Uiso 1 1 calc R . .
C38 C -0.2167(2) 0.12750(9) 0.79327(17) 0.0166(6) Uani 1 1 d . . .
H38A H -0.1962 0.1421 0.8492 0.02 Uiso 1 1 calc R . .
H38B H -0.2839 0.1101 0.7992 0.02 Uiso 1 1 calc R . .
C39 C -0.2357(2) 0.16480(9) 0.72697(17) 0.0148(5) Uani 1 1 d . . .
C40 C -0.3351(2) 0.18630(9) 0.71292(18) 0.0173(6) Uani 1 1 d . . .
H40 H -0.3934 0.1775 0.7453 0.021 Uiso 1 1 calc R . .
C41 C -0.3476(2) 0.22043(9) 0.65152(18) 0.0197(6) Uani 1 1 d . . .
H41 H -0.4145 0.2356 0.6413 0.024 Uiso 1 1 calc R . .
C42 C -0.2615(2) 0.23235(9) 0.60476(18) 0.0194(6) Uani 1 1 d . . .
H42 H -0.2683 0.2558 0.562 0.023 Uiso 1 1 calc R . .
C43 C -0.1657(2) 0.20951(9) 0.62148(17) 0.0144(5) Uani 1 1 d . . .
C44 C -0.0680(2) 0.21814(9) 0.57192(17) 0.0150(5) Uani 1 1 d . . .
N5 N 0.13403(17) 0.16826(7) 0.74580(14) 0.0129(4) Uani 1 1 d . . .
N6 N 0.09613(18) 0.09761(7) 0.62780(14) 0.0141(5) Uani 1 1 d . . .
O9 O -0.12694(15) 0.09562(6) 0.58648(12) 0.0168(4) Uani 1 1 d . . .
N7 N -0.13147(18) 0.09470(7) 0.77083(14) 0.0137(4) Uani 1 1 d . . .
O10 O 0.08981(15) 0.07960(6) 0.80912(12) 0.0179(4) Uani 1 1 d . . .
N8 N -0.15289(18) 0.17674(7) 0.68253(14) 0.0135(4) Uani 1 1 d . . .
O7 O -0.02607(15) 0.18578(7) 0.84873(12) 0.0187(4) Uani 1 1 d . . .
O8 O 0.08028(16) 0.23338(7) 0.92975(13) 0.0217(4) Uani 1 1 d . . .
H6 H 0.0271 0.2354 0.9596 0.033 Uiso 1 1 calc R . .
O11 O 0.01052(15) 0.19266(6) 0.58751(12) 0.0181(4) Uani 1 1 d . . .
O12 O -0.07416(16) 0.25166(7) 0.51853(12) 0.0209(4) Uani 1 1 d . . .
Cl1 Cl 0.96898(5) 0.07676(2) 0.30139(4) 0.01939(15) Uani 1 1 d . . .
O13 O 0.95170(19) 0.11483(7) 0.35769(14) 0.0310(5) Uani 1 1 d . . .
O14 O 0.87001(17) 0.05396(7) 0.27767(15) 0.0298(5) Uani 1 1 d . . .
O15 O 1.04203(17) 0.04416(7) 0.34304(15) 0.0307(5) Uani 1 1 d . . .
O16 O 1.0134(2) 0.09539(10) 0.22563(15) 0.0450(7) Uani 1 1 d . . .
O5W O 0.9340(2) 0.42525(9) 0.56124(16) 0.0466(7) Uani 1 1 d D . .
Cl2 Cl 0.47789(5) 0.06348(2) 0.68429(4) 0.01986(15) Uani 1 1 d . . .
O17 O 0.50662(19) 0.10654(7) 0.64723(17) 0.0354(6) Uani 1 1 d . . .
O18 O 0.39305(17) 0.04246(8) 0.63180(15) 0.0318(5) Uani 1 1 d . . .
O19 O 0.4424(2) 0.07106(12) 0.76831(16) 0.0588(9) Uani 1 1 d . . .
O20 O 0.56859(17) 0.03308(7) 0.68939(16) 0.0331(6) Uani 1 1 d . . .
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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
H11W O1W H12W 104(2) . . ?
H41W O4W H42W 104.1(19) . . ?
H31W O3W H32W 99(2) . . ?
C50B O50B H50B 109.5 . . ?
O50B C50B H51B 109.5 . . ?
O50B C50B H52B 109.5 . . ?
H51B C50B H52B 109.5 . . ?
O50B C50B H53B 109.5 . . ?
H51B C50B H53B 109.5 . . ?
H52B C50B H53B 109.5 . . ?
H21W O2W H22W 102(2) . . ?
N4 Zn1 N1 122.55(8) . . yes
N4 Zn1 N2 138.25(8) . . yes
N1 Zn1 N2 78.47(8) . . yes
N4 Zn1 N3 78.05(8) . . yes
N1 Zn1 N3 132.59(8) . . yes
N2 Zn1 N3 115.89(8) . . yes
N4 Zn1 O5 71.43(7) . . yes
N1 Zn1 O5 78.31(7) . . yes
N2 Zn1 O5 79.82(7) . . yes
N3 Zn1 O5 145.92(7) . . yes
N4 Zn1 O4 74.32(7) . . yes
N1 Zn1 O4 147.96(7) . . yes
N2 Zn1 O4 72.69(7) . . yes
N3 Zn1 O4 74.27(7) . . yes
O5 Zn1 O4 83.08(6) . . yes
N4 Zn1 O3 144.11(7) . . yes
N1 Zn1 O3 71.46(7) . . yes
N2 Zn1 O3 73.49(7) . . yes
N3 Zn1 O3 70.64(7) . . yes
O5 Zn1 O3 142.85(6) . . yes
O4 Zn1 O3 112.14(6) . . yes
N4 Zn1 O1 76.18(7) . . yes
N1 Zn1 O1 68.09(7) . . yes
N2 Zn1 O1 142.88(7) . . yes
N3 Zn1 O1 78.65(7) . . yes
O5 Zn1 O1 107.61(6) . . yes
O4 Zn1 O1 143.28(6) . . yes
O3 Zn1 O1 80.79(6) . . yes
O1 C1 O2 126.2(2) . . ?
O1 C1 C2 120.3(2) . . ?
O2 C1 C2 113.6(2) . . ?
N1 C2 C3 122.8(2) . . ?
N1 C2 C1 114.1(2) . . ?
C3 C2 C1 123.1(2) . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 122.0(2) . . ?
N1 C6 C7 116.6(2) . . ?
C5 C6 C7 121.4(2) . . ?
N2 C7 C6 112.4(2) . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C9 113.4(2) . . ?
N2 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
N2 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O3 C9 C8 110.4(2) . . ?
O3 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
O3 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O3 C10 C11 106.4(2) . . ?
O3 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O3 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N3 C11 C10 111.9(2) . . ?
N3 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N3 C12 C13 113.3(2) . . ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O4 C13 C12 109.5(2) . . ?
O4 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
O4 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
O4 C14 C15 106.5(2) . . ?
O4 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
O4 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
N2 C15 C14 112.1(2) . . ?
N2 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N2 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N3 C16 C17 112.6(2) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N4 C17 C18 121.6(2) . . ?
N4 C17 C16 116.4(2) . . ?
C18 C17 C16 122.0(2) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 118.3(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N4 C21 C20 122.2(2) . . ?
N4 C21 C22 113.8(2) . . ?
C20 C21 C22 123.9(2) . . ?
O5 C22 O6 125.6(2) . . ?
O5 C22 C21 117.6(2) . . ?
O6 C22 C21 116.8(2) . . ?
C6 N1 C2 118.5(2) . . ?
C6 N1 Zn1 115.28(17) . . ?
C2 N1 Zn1 126.06(17) . . ?
C7 N2 C8 110.1(2) . . ?
C7 N2 C15 108.4(2) . . ?
C8 N2 C15 109.1(2) . . ?
C7 N2 Zn1 105.49(14) . . ?
C8 N2 Zn1 112.39(15) . . ?
C15 N2 Zn1 111.17(16) . . ?
C9 O3 C10 113.9(2) . . ?
C9 O3 Zn1 107.32(15) . . ?
C10 O3 Zn1 110.96(15) . . ?
C16 N3 C12 110.3(2) . . ?
C16 N3 C11 107.7(2) . . ?
C12 N3 C11 109.1(2) . . ?
C16 N3 Zn1 106.09(15) . . ?
C12 N3 Zn1 110.24(15) . . ?
C11 N3 Zn1 113.33(16) . . ?
C13 O4 C14 113.5(2) . . ?
C13 O4 Zn1 108.41(14) . . ?
C14 O4 Zn1 110.01(15) . . ?
C17 N4 C21 119.5(2) . . ?
C17 N4 Zn1 117.70(17) . . ?
C21 N4 Zn1 122.56(17) . . ?
C1 O1 Zn1 111.39(16) . . ?
C1 O2 H2 109.5 . . ?
C22 O5 Zn1 114.54(16) . . ?
N8 Zn2 N5 121.51(8) . . yes
N8 Zn2 N6 138.54(8) . . yes
N5 Zn2 N6 79.74(8) . . yes
N8 Zn2 N7 78.68(8) . . yes
N5 Zn2 N7 131.93(8) . . yes
N6 Zn2 N7 115.05(8) . . yes
N8 Zn2 O11 70.98(7) . . yes
N5 Zn2 O11 79.12(7) . . yes
N6 Zn2 O11 80.27(7) . . yes
N7 Zn2 O11 145.75(7) . . yes
N8 Zn2 O9 74.08(7) . . yes
N5 Zn2 O9 149.28(7) . . yes
N6 Zn2 O9 73.04(7) . . yes
N7 Zn2 O9 74.12(7) . . yes
O11 Zn2 O9 82.45(6) . . yes
N8 Zn2 O10 144.51(7) . . yes
N5 Zn2 O10 71.40(7) . . yes
N6 Zn2 O10 72.90(7) . . yes
N7 Zn2 O10 70.58(7) . . yes
O11 Zn2 O10 142.93(6) . . yes
O9 Zn2 O10 112.54(6) . . yes
N8 Zn2 O7 75.86(7) . . yes
N5 Zn2 O7 67.07(7) . . yes
N6 Zn2 O7 143.01(7) . . yes
N7 Zn2 O7 78.96(7) . . yes
O11 Zn2 O7 107.76(6) . . yes
O9 Zn2 O7 142.81(6) . . yes
O10 Zn2 O7 81.15(6) . . yes
O7 C23 O8 126.7(3) . . ?
O7 C23 C24 120.2(2) . . ?
O8 C23 C24 113.1(2) . . ?
N5 C24 C25 122.7(2) . . ?
N5 C24 C23 115.2(2) . . ?
C25 C24 C23 122.1(2) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C26 C27 C28 119.3(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N5 C28 C27 121.8(2) . . ?
N5 C28 C29 117.1(2) . . ?
C27 C28 C29 121.2(2) . . ?
N6 C29 C28 113.1(2) . . ?
N6 C29 H29A 109 . . ?
C28 C29 H29A 109 . . ?
N6 C29 H29B 109 . . ?
C28 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?
N6 C30 C31 112.2(2) . . ?
N6 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N6 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
O9 C31 C30 106.4(2) . . ?
O9 C31 H31A 110.4 . . ?
C30 C31 H31A 110.4 . . ?
O9 C31 H31B 110.4 . . ?
C30 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
O9 C32 C33 110.1(2) . . ?
O9 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
O9 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N7 C33 C32 113.5(2) . . ?
N7 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
N7 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N7 C34 C35 112.3(2) . . ?
N7 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
N7 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
O10 C35 C34 106.2(2) . . ?
O10 C35 H35A 110.5 . . ?
C34 C35 H35A 110.5 . . ?
O10 C35 H35B 110.5 . . ?
C34 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
O10 C36 C37 110.1(2) . . ?
O10 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
O10 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
N6 C37 C36 113.7(2) . . ?
N6 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
N6 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N7 C38 C39 112.2(2) . . ?
N7 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
N7 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
N8 C39 C40 121.4(2) . . ?
N8 C39 C38 116.8(2) . . ?
C40 C39 C38 121.8(2) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C41 C42 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 118.6(3) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
N8 C43 C42 122.2(2) . . ?
N8 C43 C44 114.6(2) . . ?
C42 C43 C44 123.2(2) . . ?
O11 C44 O12 126.2(2) . . ?
O11 C44 C43 117.4(2) . . ?
O12 C44 C43 116.4(2) . . ?
C28 N5 C24 118.6(2) . . ?
C28 N5 Zn2 113.90(18) . . ?
C24 N5 Zn2 127.40(18) . . ?
C30 N6 C29 108.5(2) . . ?
C30 N6 C37 109.2(2) . . ?
C29 N6 C37 109.6(2) . . ?
C30 N6 Zn2 111.10(17) . . ?
C29 N6 Zn2 104.73(15) . . ?
C37 N6 Zn2 113.58(16) . . ?
C31 O9 C32 113.8(2) . . ?
C31 O9 Zn2 108.65(15) . . ?
C32 O9 Zn2 108.02(14) . . ?
C38 N7 C34 107.7(2) . . ?
C38 N7 C33 109.6(2) . . ?
C34 N7 C33 108.9(2) . . ?
C38 N7 Zn2 105.51(15) . . ?
C34 N7 Zn2 113.55(17) . . ?
C33 N7 Zn2 111.43(15) . . ?
C36 O10 C35 113.5(2) . . ?
C36 O10 Zn2 106.44(15) . . ?
C35 O10 Zn2 108.62(15) . . ?
C39 N8 C43 119.4(2) . . ?
C39 N8 Zn2 116.75(18) . . ?
C43 N8 Zn2 123.48(17) . . ?
C23 O7 Zn2 109.75(16) . . ?
C23 O8 H6 109.5 . . ?
C44 O11 Zn2 113.35(16) . . ?
O14 Cl1 O13 110.41(14) . . ?
O14 Cl1 O15 109.47(13) . . ?
O13 Cl1 O15 109.79(13) . . ?
O14 Cl1 O16 109.33(15) . . ?
O13 Cl1 O16 107.53(15) . . ?
O15 Cl1 O16 110.29(16) . . ?
H51W O5W H52W 105.0(18) . . ?
O17 Cl2 O19 109.99(18) . . ?
O17 Cl2 O20 109.57(13) . . ?
O19 Cl2 O20 109.53(17) . . ?
O17 Cl2 O18 109.38(14) . . ?
O19 Cl2 O18 109.10(16) . . ?
O20 Cl2 O18 109.25(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W H11W 0.933(18) . ?
O1W H12W 0.920(18) . ?
O4W H41W 0.936(3) . ?
O4W H42W 0.945(17) . ?
O50A C50A 1.413(5) . ?
O50A H50A 0.84 . ?
C50A H53A 0.98 . ?
C50A H52A 0.98 . ?
C50A H51A 0.98 . ?
O3W H31W 0.933(18) . ?
O3W H32W 0.959(18) . ?
O50B C50B 1.39(3) . ?
O50B H50B 0.84 . ?
C50B H51B 0.98 . ?
C50B H52B 0.98 . ?
C50B H53B 0.98 . ?
O2W H21W 0.922(18) . ?
O2W H22W 0.929(18) . ?
Zn1 N4 2.094(2) . yes
Zn1 N1 2.131(2) . yes
Zn1 N2 2.217(2) . yes
Zn1 N3 2.248(2) . yes
Zn1 O5 2.3890(18) . yes
Zn1 O4 2.5196(19) . yes
Zn1 O3 2.5746(19) . yes
Zn1 O1 2.5900(18) . yes
C1 O1 1.216(3) . ?
C1 O2 1.300(3) . ?
C1 C2 1.499(4) . ?
C2 N1 1.351(3) . ?
C2 C3 1.377(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.95 . ?
C4 C5 1.374(4) . ?
C4 H4 0.95 . ?
C5 C6 1.388(4) . ?
C5 H5 0.95 . ?
C6 N1 1.337(3) . ?
C6 C7 1.506(4) . ?
C7 N2 1.484(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 N2 1.487(3) . ?
C8 C9 1.506(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 O3 1.425(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 O3 1.426(3) . ?
C10 C11 1.506(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 N3 1.491(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 N3 1.488(3) . ?
C12 C13 1.517(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 O4 1.427(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 O4 1.430(3) . ?
C14 C15 1.506(4) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 N2 1.491(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 N3 1.483(3) . ?
C16 C17 1.504(4) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N4 1.329(3) . ?
C17 C18 1.396(4) . ?
C18 C19 1.373(4) . ?
C18 H18 0.95 . ?
C19 C20 1.392(4) . ?
C19 H19 0.95 . ?
C20 C21 1.376(4) . ?
C20 H20 0.95 . ?
C21 N4 1.344(3) . ?
C21 C22 1.513(4) . ?
C22 O5 1.226(3) . ?
C22 O6 1.280(3) . ?
O2 H2 0.84 . ?
Zn2 N8 2.086(2) . yes
Zn2 N5 2.127(2) . yes
Zn2 N6 2.192(2) . yes
Zn2 N7 2.237(2) . yes
Zn2 O11 2.4439(19) . yes
Zn2 O9 2.5390(19) . yes
Zn2 O10 2.6344(19) . yes
Zn2 O7 2.6855(19) . yes
C23 O7 1.217(3) . ?
C23 O8 1.297(3) . ?
C23 C24 1.502(4) . ?
C24 N5 1.352(3) . ?
C24 C25 1.379(4) . ?
C25 C26 1.382(4) . ?
C25 H25 0.95 . ?
C26 C27 1.383(4) . ?
C26 H26 0.95 . ?
C27 C28 1.390(4) . ?
C27 H27 0.95 . ?
C28 N5 1.335(3) . ?
C28 C29 1.501(4) . ?
C29 N6 1.486(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 N6 1.482(3) . ?
C30 C31 1.509(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 O9 1.428(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 O9 1.431(3) . ?
C32 C33 1.510(4) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 N7 1.496(3) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 N7 1.492(3) . ?
C34 C35 1.503(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 O10 1.429(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 O10 1.423(3) . ?
C36 C37 1.509(4) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 N6 1.493(3) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 N7 1.485(3) . ?
C38 C39 1.502(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 N8 1.331(3) . ?
C39 C40 1.396(4) . ?
C40 C41 1.377(4) . ?
C40 H40 0.95 . ?
C41 C42 1.385(4) . ?
C41 H41 0.95 . ?
C42 C43 1.380(4) . ?
C42 H42 0.95 . ?
C43 N8 1.345(3) . ?
C43 C44 1.510(4) . ?
C44 O11 1.240(3) . ?
C44 O12 1.276(3) . ?
O8 H6 0.84 . ?
Cl1 O14 1.431(2) . ?
Cl1 O13 1.432(2) . ?
Cl1 O15 1.439(2) . ?
Cl1 O16 1.445(2) . ?
O5W H51W 0.934(3) . ?
O5W H52W 0.967(17) . ?
Cl2 O17 1.426(2) . ?
Cl2 O19 1.431(2) . ?
Cl2 O20 1.433(2) . ?
Cl2 O18 1.435(2) . ?
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
O50A H50A O5W 0.84 1.96 2.790(5) 171.5 .
O50B H50B O4W 0.84 1.98 2.599(16) 129.4 2_755
O2W H21W O1W 0.922(18) 1.834(19) 2.738(4) 166(4) .
O2W H22W O6 0.929(18) 1.913(19) 2.840(3) 175(4) .
O5W H51W O4W 0.934(3) 1.856(3) 2.758(4) 161.58(19) 4_566
O5W H52W O16 0.967(17) 1.901(17) 2.763(4) 147(3) 4_566
O3W H31W O2W 0.933(18) 1.813(19) 2.725(4) 165(4) 4_565
O3W H32W O19 0.959(18) 2.30(4) 3.032(4) 132(4) 1_554
O1W H11W O12 0.933(18) 1.904(19) 2.811(3) 164(3) 1_655
O1W H12W O5W 0.920(18) 1.91(2) 2.794(4) 160(4) .
O4W H41W O3W 0.936(3) 1.953(3) 2.785(4) 147.01(19) .
O4W H42W O50B 0.945(17) 1.76(3) 2.599(16) 147(4) 2_745
O4W H42W O50A 0.945(17) 1.83(2) 2.771(4) 173(3) 2_745
O2 H2 O6 0.84 1.67 2.504(3) 174.8 4_565
O8 H6 O12 0.84 1.66 2.491(3) 171 4_566
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N1 3.9(4) . . . . ?
O2 C1 C2 N1 -176.4(2) . . . . ?
O1 C1 C2 C3 -175.6(3) . . . . ?
O2 C1 C2 C3 4.1(4) . . . . ?
N1 C2 C3 C4 -0.3(4) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 N1 0.6(4) . . . . ?
C4 C5 C6 C7 -179.9(2) . . . . ?
N1 C6 C7 N2 -29.0(3) . . . . ?
C5 C6 C7 N2 151.5(2) . . . . ?
N2 C8 C9 O3 55.4(3) . . . . ?
O3 C10 C11 N3 57.8(3) . . . . ?
N3 C12 C13 O4 57.0(3) . . . . ?
O4 C14 C15 N2 58.8(3) . . . . ?
N3 C16 C17 N4 -27.2(3) . . . . ?
N3 C16 C17 C18 153.9(2) . . . . ?
N4 C17 C18 C19 0.5(4) . . . . ?
C16 C17 C18 C19 179.3(2) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 N4 -1.2(4) . . . . ?
C19 C20 C21 C22 176.5(2) . . . . ?
N4 C21 C22 O5 3.2(3) . . . . ?
C20 C21 C22 O5 -174.7(3) . . . . ?
N4 C21 C22 O6 -176.5(2) . . . . ?
C20 C21 C22 O6 5.6(4) . . . . ?
C5 C6 N1 C2 -1.0(4) . . . . ?
C7 C6 N1 C2 179.5(2) . . . . ?
C5 C6 N1 Zn1 -176.7(2) . . . . ?
C7 C6 N1 Zn1 3.8(3) . . . . ?
C3 C2 N1 C6 0.9(4) . . . . ?
C1 C2 N1 C6 -178.7(2) . . . . ?
C3 C2 N1 Zn1 176.07(19) . . . . ?
C1 C2 N1 Zn1 -3.5(3) . . . . ?
N4 Zn1 N1 C6 -127.19(18) . . . . ?
N2 Zn1 N1 C6 13.45(18) . . . . ?
N3 Zn1 N1 C6 128.15(17) . . . . ?
O5 Zn1 N1 C6 -68.39(18) . . . . ?
O4 Zn1 N1 C6 -12.6(3) . . . . ?
O3 Zn1 N1 C6 89.71(18) . . . . ?
O1 Zn1 N1 C6 177.0(2) . . . . ?
N4 Zn1 N1 C2 57.5(2) . . . . ?
N2 Zn1 N1 C2 -161.9(2) . . . . ?
N3 Zn1 N1 C2 -47.2(2) . . . . ?
O5 Zn1 N1 C2 116.3(2) . . . . ?
O4 Zn1 N1 C2 172.06(17) . . . . ?
O3 Zn1 N1 C2 -85.6(2) . . . . ?
O1 Zn1 N1 C2 1.69(19) . . . . ?
C6 C7 N2 C8 -84.7(3) . . . . ?
C6 C7 N2 C15 155.9(2) . . . . ?
C6 C7 N2 Zn1 36.8(2) . . . . ?
C9 C8 N2 C7 70.1(3) . . . . ?
C9 C8 N2 C15 -171.0(2) . . . . ?
C9 C8 N2 Zn1 -47.2(3) . . . . ?
C14 C15 N2 C7 -167.8(2) . . . . ?
C14 C15 N2 C8 72.2(3) . . . . ?
C14 C15 N2 Zn1 -52.3(3) . . . . ?
N4 Zn1 N2 C7 99.89(18) . . . . ?
N1 Zn1 N2 C7 -26.71(16) . . . . ?
N3 Zn1 N2 C7 -158.68(15) . . . . ?
O5 Zn1 N2 C7 53.30(16) . . . . ?
O4 Zn1 N2 C7 139.16(17) . . . . ?
O3 Zn1 N2 C7 -100.57(17) . . . . ?
O1 Zn1 N2 C7 -52.5(2) . . . . ?
N4 Zn1 N2 C8 -140.07(17) . . . . ?
N1 Zn1 N2 C8 93.33(18) . . . . ?
N3 Zn1 N2 C8 -38.65(19) . . . . ?
O5 Zn1 N2 C8 173.33(18) . . . . ?
O4 Zn1 N2 C8 -100.81(17) . . . . ?
O3 Zn1 N2 C8 19.47(16) . . . . ?
O1 Zn1 N2 C8 67.5(2) . . . . ?
N4 Zn1 N2 C15 -17.4(2) . . . . ?
N1 Zn1 N2 C15 -144.00(17) . . . . ?
N3 Zn1 N2 C15 84.03(17) . . . . ?
O5 Zn1 N2 C15 -63.99(16) . . . . ?
O4 Zn1 N2 C15 21.87(15) . . . . ?
O3 Zn1 N2 C15 142.14(17) . . . . ?
O1 Zn1 N2 C15 -169.79(14) . . . . ?
C8 C9 O3 C10 89.6(3) . . . . ?
C8 C9 O3 Zn1 -33.7(2) . . . . ?
C11 C10 O3 C9 -157.2(2) . . . . ?
C11 C10 O3 Zn1 -35.9(2) . . . . ?
N4 Zn1 O3 C9 164.82(16) . . . . ?
N1 Zn1 O3 C9 -74.87(16) . . . . ?
N2 Zn1 O3 C9 8.22(15) . . . . ?
N3 Zn1 O3 C9 134.15(16) . . . . ?
O5 Zn1 O3 C9 -37.7(2) . . . . ?
O4 Zn1 O3 C9 71.11(16) . . . . ?
O1 Zn1 O3 C9 -144.73(16) . . . . ?
N4 Zn1 O3 C10 39.8(2) . . . . ?
N1 Zn1 O3 C10 160.10(17) . . . . ?
N2 Zn1 O3 C10 -116.82(17) . . . . ?
N3 Zn1 O3 C10 9.12(16) . . . . ?
O5 Zn1 O3 C10 -162.69(15) . . . . ?
O4 Zn1 O3 C10 -53.92(17) . . . . ?
O1 Zn1 O3 C10 90.24(16) . . . . ?
C17 C16 N3 C12 -86.9(3) . . . . ?
C17 C16 N3 C11 154.2(2) . . . . ?
C17 C16 N3 Zn1 32.5(2) . . . . ?
C13 C12 N3 C16 69.0(3) . . . . ?
C13 C12 N3 C11 -172.9(2) . . . . ?
C13 C12 N3 Zn1 -47.9(2) . . . . ?
C10 C11 N3 C16 -168.6(2) . . . . ?
C10 C11 N3 C12 71.7(3) . . . . ?
C10 C11 N3 Zn1 -51.6(2) . . . . ?
N4 Zn1 N3 C16 -22.93(16) . . . . ?
N1 Zn1 N3 C16 100.62(17) . . . . ?
N2 Zn1 N3 C16 -161.08(15) . . . . ?
O5 Zn1 N3 C16 -49.6(2) . . . . ?
O4 Zn1 N3 C16 -99.78(16) . . . . ?
O3 Zn1 N3 C16 139.28(17) . . . . ?
O1 Zn1 N3 C16 55.16(15) . . . . ?
N4 Zn1 N3 C12 96.51(17) . . . . ?
N1 Zn1 N3 C12 -139.95(16) . . . . ?
N2 Zn1 N3 C12 -41.64(19) . . . . ?
O5 Zn1 N3 C12 69.9(2) . . . . ?
O4 Zn1 N3 C12 19.65(16) . . . . ?
O3 Zn1 N3 C12 -101.28(17) . . . . ?
O1 Zn1 N3 C12 174.60(17) . . . . ?
N4 Zn1 N3 C11 -140.93(17) . . . . ?
N1 Zn1 N3 C11 -17.4(2) . . . . ?
N2 Zn1 N3 C11 80.92(18) . . . . ?
O5 Zn1 N3 C11 -167.56(15) . . . . ?
O4 Zn1 N3 C11 142.22(17) . . . . ?
O3 Zn1 N3 C11 21.28(15) . . . . ?
O1 Zn1 N3 C11 -62.84(16) . . . . ?
C12 C13 O4 C14 87.8(3) . . . . ?
C12 C13 O4 Zn1 -34.7(2) . . . . ?
C15 C14 O4 C13 -157.2(2) . . . . ?
C15 C14 O4 Zn1 -35.6(2) . . . . ?
N4 Zn1 O4 C13 -72.94(16) . . . . ?
N1 Zn1 O4 C13 159.83(16) . . . . ?
N2 Zn1 O4 C13 133.02(17) . . . . ?
N3 Zn1 O4 C13 8.76(15) . . . . ?
O5 Zn1 O4 C13 -145.53(16) . . . . ?
O3 Zn1 O4 C13 69.64(16) . . . . ?
O1 Zn1 O4 C13 -35.2(2) . . . . ?
N4 Zn1 O4 C14 162.43(17) . . . . ?
N1 Zn1 O4 C14 35.2(2) . . . . ?
N2 Zn1 O4 C14 8.39(16) . . . . ?
N3 Zn1 O4 C14 -115.87(17) . . . . ?
O5 Zn1 O4 C14 89.84(16) . . . . ?
O3 Zn1 O4 C14 -54.99(17) . . . . ?
O1 Zn1 O4 C14 -159.85(15) . . . . ?
C18 C17 N4 C21 -1.3(4) . . . . ?
C16 C17 N4 C21 179.9(2) . . . . ?
C18 C17 N4 Zn1 -175.67(19) . . . . ?
C16 C17 N4 Zn1 5.5(3) . . . . ?
C20 C21 N4 C17 1.7(4) . . . . ?
C22 C21 N4 C17 -176.3(2) . . . . ?
C20 C21 N4 Zn1 175.7(2) . . . . ?
C22 C21 N4 Zn1 -2.2(3) . . . . ?
N1 Zn1 N4 C17 -122.99(18) . . . . ?
N2 Zn1 N4 C17 125.96(18) . . . . ?
N3 Zn1 N4 C17 10.30(18) . . . . ?
O5 Zn1 N4 C17 174.9(2) . . . . ?
O4 Zn1 N4 C17 87.09(18) . . . . ?
O3 Zn1 N4 C17 -19.2(2) . . . . ?
O1 Zn1 N4 C17 -70.78(18) . . . . ?
N1 Zn1 N4 C21 62.8(2) . . . . ?
N2 Zn1 N4 C21 -48.2(2) . . . . ?
N3 Zn1 N4 C21 -163.9(2) . . . . ?
O5 Zn1 N4 C21 0.75(19) . . . . ?
O4 Zn1 N4 C21 -87.1(2) . . . . ?
O3 Zn1 N4 C21 166.66(16) . . . . ?
O1 Zn1 N4 C21 115.0(2) . . . . ?
O2 C1 O1 Zn1 177.8(2) . . . . ?
C2 C1 O1 Zn1 -2.5(3) . . . . ?
N4 Zn1 O1 C1 -133.50(18) . . . . ?
N1 Zn1 O1 C1 0.62(17) . . . . ?
N2 Zn1 O1 C1 28.0(2) . . . . ?
N3 Zn1 O1 C1 146.18(18) . . . . ?
O5 Zn1 O1 C1 -68.48(18) . . . . ?
O4 Zn1 O1 C1 -170.84(16) . . . . ?
O3 Zn1 O1 C1 74.24(18) . . . . ?
O6 C22 O5 Zn1 177.1(2) . . . . ?
C21 C22 O5 Zn1 -2.6(3) . . . . ?
N4 Zn1 O5 C22 1.12(18) . . . . ?
N1 Zn1 O5 C22 -129.36(19) . . . . ?
N2 Zn1 O5 C22 150.43(19) . . . . ?
N3 Zn1 O5 C22 28.7(2) . . . . ?
O4 Zn1 O5 C22 76.86(18) . . . . ?
O3 Zn1 O5 C22 -165.20(16) . . . . ?
O1 Zn1 O5 C22 -67.10(19) . . . . ?
O7 C23 C24 N5 7.5(4) . . . . ?
O8 C23 C24 N5 -172.4(2) . . . . ?
O7 C23 C24 C25 -173.4(3) . . . . ?
O8 C23 C24 C25 6.8(4) . . . . ?
N5 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 C25 C26 -179.5(3) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 N5 0.8(4) . . . . ?
C26 C27 C28 C29 -179.5(3) . . . . ?
N5 C28 C29 N6 -28.3(3) . . . . ?
C27 C28 C29 N6 152.0(2) . . . . ?
N6 C30 C31 O9 60.1(3) . . . . ?
O9 C32 C33 N7 55.4(3) . . . . ?
N7 C34 C35 O10 60.7(3) . . . . ?
O10 C36 C37 N6 55.7(3) . . . . ?
N7 C38 C39 N8 -28.6(3) . . . . ?
N7 C38 C39 C40 151.9(2) . . . . ?
N8 C39 C40 C41 0.3(4) . . . . ?
C38 C39 C40 C41 179.7(3) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 N8 -1.2(4) . . . . ?
C41 C42 C43 C44 177.2(2) . . . . ?
N8 C43 C44 O11 4.8(3) . . . . ?
C42 C43 C44 O11 -173.7(3) . . . . ?
N8 C43 C44 O12 -174.2(2) . . . . ?
C42 C43 C44 O12 7.3(4) . . . . ?
C27 C28 N5 C24 -0.8(4) . . . . ?
C29 C28 N5 C24 179.5(2) . . . . ?
C27 C28 N5 Zn2 -177.1(2) . . . . ?
C29 C28 N5 Zn2 3.2(3) . . . . ?
C25 C24 N5 C28 0.6(4) . . . . ?
C23 C24 N5 C28 179.7(2) . . . . ?
C25 C24 N5 Zn2 176.4(2) . . . . ?
C23 C24 N5 Zn2 -4.5(3) . . . . ?
N8 Zn2 N5 C28 -127.71(18) . . . . ?
N6 Zn2 N5 C28 13.77(18) . . . . ?
N7 Zn2 N5 C28 128.33(18) . . . . ?
O11 Zn2 N5 C28 -68.18(18) . . . . ?
O9 Zn2 N5 C28 -14.0(3) . . . . ?
O10 Zn2 N5 C28 89.03(18) . . . . ?
O7 Zn2 N5 C28 177.1(2) . . . . ?
N8 Zn2 N5 C24 56.3(2) . . . . ?
N6 Zn2 N5 C24 -162.2(2) . . . . ?
N7 Zn2 N5 C24 -47.6(2) . . . . ?
O11 Zn2 N5 C24 115.9(2) . . . . ?
O9 Zn2 N5 C24 170.05(17) . . . . ?
O10 Zn2 N5 C24 -86.9(2) . . . . ?
O7 Zn2 N5 C24 1.13(19) . . . . ?
C31 C30 N6 C29 -168.0(2) . . . . ?
C31 C30 N6 C37 72.6(3) . . . . ?
C31 C30 N6 Zn2 -53.4(3) . . . . ?
C28 C29 N6 C30 154.8(2) . . . . ?
C28 C29 N6 C37 -86.1(3) . . . . ?
C28 C29 N6 Zn2 36.1(2) . . . . ?
C36 C37 N6 C30 -172.5(2) . . . . ?
C36 C37 N6 C29 68.8(3) . . . . ?
C36 C37 N6 Zn2 -48.0(3) . . . . ?
N8 Zn2 N6 C30 -16.6(2) . . . . ?
N5 Zn2 N6 C30 -143.32(18) . . . . ?
N7 Zn2 N6 C30 84.99(18) . . . . ?
O11 Zn2 N6 C30 -62.73(16) . . . . ?
O9 Zn2 N6 C30 22.27(16) . . . . ?
O10 Zn2 N6 C30 143.14(18) . . . . ?
O7 Zn2 N6 C30 -169.39(14) . . . . ?
N8 Zn2 N6 C29 100.25(19) . . . . ?
N5 Zn2 N6 C29 -26.43(16) . . . . ?
N7 Zn2 N6 C29 -158.12(16) . . . . ?
O11 Zn2 N6 C29 54.15(16) . . . . ?
O9 Zn2 N6 C29 139.16(17) . . . . ?
O10 Zn2 N6 C29 -99.97(17) . . . . ?
O7 Zn2 N6 C29 -52.5(2) . . . . ?
N8 Zn2 N6 C37 -140.16(17) . . . . ?
N5 Zn2 N6 C37 93.16(18) . . . . ?
N7 Zn2 N6 C37 -38.53(19) . . . . ?
O11 Zn2 N6 C37 173.74(18) . . . . ?
O9 Zn2 N6 C37 -101.25(18) . . . . ?
O10 Zn2 N6 C37 19.62(16) . . . . ?
O7 Zn2 N6 C37 67.1(2) . . . . ?
C30 C31 O9 C32 -156.1(2) . . . . ?
C30 C31 O9 Zn2 -35.7(2) . . . . ?
C33 C32 O9 C31 86.2(3) . . . . ?
C33 C32 O9 Zn2 -34.5(2) . . . . ?
N8 Zn2 O9 C31 162.78(17) . . . . ?
N5 Zn2 O9 C31 37.1(2) . . . . ?
N6 Zn2 O9 C31 8.41(16) . . . . ?
N7 Zn2 O9 C31 -114.75(16) . . . . ?
O11 Zn2 O9 C31 90.48(16) . . . . ?
O10 Zn2 O9 C31 -54.24(16) . . . . ?
O7 Zn2 O9 C31 -159.98(15) . . . . ?
N8 Zn2 O9 C32 -73.32(16) . . . . ?
N5 Zn2 O9 C32 160.95(16) . . . . ?
N6 Zn2 O9 C32 132.30(16) . . . . ?
N7 Zn2 O9 C32 9.15(15) . . . . ?
O11 Zn2 O9 C32 -145.62(16) . . . . ?
O10 Zn2 O9 C32 69.66(16) . . . . ?
O7 Zn2 O9 C32 -36.09(19) . . . . ?
C39 C38 N7 C34 155.4(2) . . . . ?
C39 C38 N7 C33 -86.2(3) . . . . ?
C39 C38 N7 Zn2 33.8(2) . . . . ?
C35 C34 N7 C38 -168.7(2) . . . . ?
C35 C34 N7 C33 72.5(3) . . . . ?
C35 C34 N7 Zn2 -52.3(3) . . . . ?
C32 C33 N7 C38 70.4(3) . . . . ?
C32 C33 N7 C34 -172.0(2) . . . . ?
C32 C33 N7 Zn2 -46.0(3) . . . . ?
N8 Zn2 N7 C38 -23.96(16) . . . . ?
N5 Zn2 N7 C38 98.50(18) . . . . ?
N6 Zn2 N7 C38 -162.55(16) . . . . ?
O11 Zn2 N7 C38 -51.8(2) . . . . ?
O9 Zn2 N7 C38 -100.44(17) . . . . ?
O10 Zn2 N7 C38 138.04(17) . . . . ?
O7 Zn2 N7 C38 53.63(16) . . . . ?
N8 Zn2 N7 C34 -141.70(18) . . . . ?
N5 Zn2 N7 C34 -19.2(2) . . . . ?
N6 Zn2 N7 C34 79.71(18) . . . . ?
O11 Zn2 N7 C34 -169.51(15) . . . . ?
O9 Zn2 N7 C34 141.82(18) . . . . ?
O10 Zn2 N7 C34 20.30(16) . . . . ?
O7 Zn2 N7 C34 -64.11(16) . . . . ?
N8 Zn2 N7 C33 94.94(17) . . . . ?
N5 Zn2 N7 C33 -142.61(16) . . . . ?
N6 Zn2 N7 C33 -43.66(19) . . . . ?
O11 Zn2 N7 C33 67.1(2) . . . . ?
O9 Zn2 N7 C33 18.46(16) . . . . ?
O10 Zn2 N7 C33 -103.07(17) . . . . ?
O7 Zn2 N7 C33 172.53(17) . . . . ?
C37 C36 O10 C35 85.8(3) . . . . ?
C37 C36 O10 Zn2 -33.6(2) . . . . ?
C34 C35 O10 C36 -156.5(2) . . . . ?
C34 C35 O10 Zn2 -38.3(2) . . . . ?
N8 Zn2 O10 C36 165.07(16) . . . . ?
N5 Zn2 O10 C36 -76.37(16) . . . . ?
N6 Zn2 O10 C36 8.28(15) . . . . ?
N7 Zn2 O10 C36 133.60(17) . . . . ?
O11 Zn2 O10 C36 -37.2(2) . . . . ?
O9 Zn2 O10 C36 71.02(16) . . . . ?
O7 Zn2 O10 C36 -145.06(16) . . . . ?
N8 Zn2 O10 C35 42.5(2) . . . . ?
N5 Zn2 O10 C35 161.02(17) . . . . ?
N6 Zn2 O10 C35 -114.32(17) . . . . ?
N7 Zn2 O10 C35 11.00(16) . . . . ?
O11 Zn2 O10 C35 -159.84(15) . . . . ?
O9 Zn2 O10 C35 -51.59(16) . . . . ?
O7 Zn2 O10 C35 92.34(16) . . . . ?
C40 C39 N8 C43 -1.5(4) . . . . ?
C38 C39 N8 C43 179.1(2) . . . . ?
C40 C39 N8 Zn2 -174.6(2) . . . . ?
C38 C39 N8 Zn2 6.0(3) . . . . ?
C42 C43 N8 C39 1.9(4) . . . . ?
C44 C43 N8 C39 -176.6(2) . . . . ?
C42 C43 N8 Zn2 174.5(2) . . . . ?
C44 C43 N8 Zn2 -4.0(3) . . . . ?
N5 Zn2 N8 C39 -121.90(19) . . . . ?
N6 Zn2 N8 C39 125.87(19) . . . . ?
N7 Zn2 N8 C39 10.68(18) . . . . ?
O11 Zn2 N8 C39 174.6(2) . . . . ?
O9 Zn2 N8 C39 87.21(19) . . . . ?
O10 Zn2 N8 C39 -19.5(3) . . . . ?
O7 Zn2 N8 C39 -70.64(19) . . . . ?
N5 Zn2 N8 C43 65.3(2) . . . . ?
N6 Zn2 N8 C43 -46.9(3) . . . . ?
N7 Zn2 N8 C43 -162.1(2) . . . . ?
O11 Zn2 N8 C43 1.77(19) . . . . ?
O9 Zn2 N8 C43 -85.6(2) . . . . ?
O10 Zn2 N8 C43 167.76(17) . . . . ?
O7 Zn2 N8 C43 116.6(2) . . . . ?
O8 C23 O7 Zn2 173.6(2) . . . . ?
C24 C23 O7 Zn2 -6.2(3) . . . . ?
N8 Zn2 O7 C23 -130.81(19) . . . . ?
N5 Zn2 O7 C23 2.96(17) . . . . ?
N6 Zn2 O7 C23 31.0(2) . . . . ?
N7 Zn2 O7 C23 148.22(19) . . . . ?
O11 Zn2 O7 C23 -66.51(18) . . . . ?
O9 Zn2 O7 C23 -167.69(16) . . . . ?
O10 Zn2 O7 C23 76.43(18) . . . . ?
O12 C44 O11 Zn2 175.6(2) . . . . ?
C43 C44 O11 Zn2 -3.3(3) . . . . ?
N8 Zn2 O11 C44 1.08(18) . . . . ?
N5 Zn2 O11 C44 -127.91(19) . . . . ?
N6 Zn2 O11 C44 150.78(19) . . . . ?
N7 Zn2 O11 C44 30.0(2) . . . . ?
O9 Zn2 O11 C44 76.79(18) . . . . ?
O10 Zn2 O11 C44 -165.44(16) . . . . ?
O7 Zn2 O11 C44 -66.47(19) . . . . ?
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1 PubChem 139127419
