#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:15:46 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/39/7243905.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_7243905
loop_
_publ_author_name
'Park, Junmyeong'
'Kim, Dongwon'
'Kim, Dongwook'
'Jung, Ok-Sang'
_publ_section_title
;
 Pair of chiral molecular ladders and successive hydration in
 single-crystal-to-single-crystal mode
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8546
_journal_page_last               8552
_journal_paper_doi               10.1039/D1CE01332G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C108 H84 N18 O36 Zn3'
_chemical_formula_weight         2406.04
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-29 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.4575(9)
_cell_length_b                   15.4575(9)
_cell_length_c                   88.791(7)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.94
_cell_measurement_theta_min      2.56
_cell_volume                     18373(2)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_number            100465
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_min         2.523
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       plate
_exptl_crystal_F_000             7416
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 5229 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         23346
_refine_ls_number_restraints     2840
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1067
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2900
_refine_ls_wR_factor_ref         0.3190
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.851
_reflns_Friedel_fraction_max     0.767
_reflns_number_gt                14187
_reflns_number_total             23346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01332g2.cif
_cod_data_source_block           ZnNO32_1R2S
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243905--7243908.cif.
;
_cod_original_cell_volume        18373(3)
_cod_database_code               7243905
_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   0.839
_shelx_estimated_absorpt_t_max   0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.38404(18) 0.4717(4) 0.46259(3) 0.1492(19) Uani 1 1 d D U . . .
Zn2 Zn 0.75931(17) 0.51799(13) 0.56497(3) 0.0633(5) Uani 1 1 d . U . . .
Zn3 Zn 0.0616(3) 0.4427(3) 0.66606(4) 0.1043(10) Uani 1 1 d D U . . .
N11 N 0.4387(19) 0.399(2) 0.4842(3) 0.122(7) Uani 0.451(19) 1 d D U P A 1
O12 O 0.488(3) 0.433(4) 0.4722(4) 0.129(8) Uani 0.451(19) 1 d D U P A 1
O13 O 0.370(3) 0.421(3) 0.4870(4) 0.118(7) Uani 0.451(19) 1 d D U P A 1
O14 O 0.464(3) 0.349(3) 0.4919(3) 0.107(8) Uani 0.451(19) 1 d D U P A 1
N15 N 0.2443(17) 0.3516(13) 0.4412(2) 0.064(4) Uani 0.68(2) 1 d D U P A 1
O16 O 0.2672(16) 0.4413(11) 0.4392(2) 0.075(5) Uani 0.68(2) 1 d D U P A 1
O17 O 0.2710(18) 0.3307(13) 0.4540(2) 0.093(5) Uani 0.68(2) 1 d D U P A 1
O18 O 0.1776(17) 0.2933(14) 0.4328(2) 0.085(5) Uani 0.68(2) 1 d D U P A 1
N11D N 0.414(2) 0.333(3) 0.4804(4) 0.117(7) Uani 0.549(19) 1 d D U P A 2
O12D O 0.346(2) 0.354(2) 0.4813(3) 0.124(7) Uani 0.549(19) 1 d D U P A 2
O13D O 0.412(2) 0.263(2) 0.4885(3) 0.119(9) Uani 0.549(19) 1 d D U P A 2
O1BD O 0.479(2) 0.385(2) 0.4711(3) 0.101(7) Uani 0.549(19) 1 d D U P A 2
N15D N 0.255(3) 0.367(3) 0.4418(4) 0.076(5) Uani 0.32(2) 1 d D U P A 2
O16D O 0.227(3) 0.350(3) 0.4553(4) 0.084(6) Uani 0.32(2) 1 d D U P A 2
O17D O 0.337(3) 0.450(2) 0.4392(3) 0.071(6) Uani 0.32(2) 1 d D U P A 2
O18D O 0.224(3) 0.292(3) 0.4339(5) 0.083(8) Uani 0.32(2) 1 d D U P A 2
N21 N 0.7642(14) 0.6357(14) 0.5439(2) 0.080(4) Uani 1 1 d . U . . .
O22 O 0.7870(10) 0.5601(12) 0.54381(16) 0.083(3) Uani 1 1 d . U . . .
O23 O 0.7319(11) 0.6442(11) 0.55521(17) 0.081(4) Uani 1 1 d . U . . .
O24 O 0.7293(15) 0.6528(14) 0.53136(19) 0.107(5) Uani 1 1 d . U . . .
N25 N 0.8681(12) 0.6172(12) 0.58746(16) 0.060(3) Uani 1 1 d . U . . .
O26 O 0.9079(9) 0.6447(10) 0.57297(13) 0.063(3) Uani 1 1 d . U . . .
O27 O 0.9268(14) 0.6664(14) 0.59676(18) 0.117(6) Uani 1 1 d . U . . .
O28 O 0.7828(8) 0.5702(10) 0.58862(13) 0.060(3) Uani 1 1 d . U . . .
N35 N 0.1165(14) 0.3406(14) 0.68612(18) 0.076(5) Uani 0.598(15) 1 d D U P B 1
O36 O 0.0417(15) 0.3147(15) 0.6780(2) 0.086(5) Uani 0.598(15) 1 d D U P B 1
O37 O 0.1192(18) 0.2704(17) 0.6936(3) 0.091(6) Uani 0.598(15) 1 d D U P B 1
O38 O 0.1777(17) 0.4297(14) 0.6859(3) 0.088(6) Uani 0.598(15) 1 d D U P B 1
N31D N -0.0836(14) 0.3468(11) 0.6474(2) 0.143(6) Uani 1 1 d D U . C 2
O32D O -0.0875(12) 0.3614(15) 0.66109(18) 0.124(5) Uani 1 1 d D U . C 2
O33D O 0.0017(14) 0.3628(19) 0.6425(2) 0.143(6) Uani 1 1 d D U . C 2
O34D O -0.1599(17) 0.319(2) 0.6401(3) 0.179(9) Uani 1 1 d D U . C 2
N35D N 0.106(3) 0.388(2) 0.6926(3) 0.079(6) Uani 0.402(15) 1 d D U P B 2
O36D O 0.135(3) 0.395(3) 0.6793(3) 0.083(6) Uani 0.402(15) 1 d D U P B 2
O37D O 0.094(3) 0.459(2) 0.6982(4) 0.100(9) Uani 0.402(15) 1 d D U P B 2
O38D O 0.114(3) 0.324(2) 0.6997(3) 0.071(6) Uani 0.402(15) 1 d D U P B 2
C2A C 0.8529(5) 0.5420(7) 0.48968(9) 0.032(2) Uani 1 1 d G U . . .
H2A H 0.908045 0.531664 0.488357 0.038 Uiso 1 1 calc R U . . .
C3A C 0.8341(6) 0.5971(7) 0.47915(8) 0.040(3) Uani 1 1 d DG U . . .
C4A C 0.7533(7) 0.6122(7) 0.48109(9) 0.048(3) Uani 1 1 d G U . . .
H4A H 0.740513 0.649878 0.473892 0.057 Uiso 1 1 calc R U . . .
C5A C 0.6914(6) 0.5721(8) 0.49355(11) 0.054(3) Uani 1 1 d DG U . . .
C6A C 0.7102(6) 0.5170(8) 0.50408(9) 0.054(3) Uani 1 1 d G U . . .
H6A H 0.667829 0.489588 0.512595 0.064 Uiso 1 1 calc R U . . .
C7A C 0.7909(6) 0.5019(7) 0.50214(9) 0.036(3) Uani 1 1 d DG U . . .
C8A C 0.9016(10) 0.6315(11) 0.46580(15) 0.044(3) Uani 1 1 d D U . . .
O9A O 0.9345(7) 0.5819(9) 0.46120(14) 0.057(3) Uani 1 1 d . U . . .
N10A N 0.9243(10) 0.7254(11) 0.46103(15) 0.056(3) Uani 1 1 d D U . . .
H10A H 0.906586 0.762834 0.466141 0.067 Uiso 1 1 calc R U . . .
C11A C 0.9811(13) 0.7594(11) 0.44658(16) 0.079(3) Uani 1 1 d D U . . .
H11A H 1.029634 0.734479 0.446537 0.094 Uiso 1 1 calc R U . . .
C12A C 1.0416(14) 0.8720(9) 0.44397(15) 0.109(4) Uani 1 1 d DG U . . .
C13A C 1.0759(14) 0.9530(11) 0.45372(15) 0.139(6) Uani 1 1 d G U . . .
H13A H 1.082443 0.944285 0.464163 0.166 Uiso 1 1 calc R U . . .
C14A C 1.1006(17) 1.0467(10) 0.4482(2) 0.140(6) Uani 1 1 d G U . . .
H14A H 1.124099 1.102014 0.454832 0.168 Uiso 1 1 calc R U . . .
C15A C 1.0911(17) 1.0594(9) 0.4329(2) 0.144(6) Uani 1 1 d G U . . .
H15A H 1.107971 1.123449 0.429098 0.173 Uiso 1 1 calc R U . . .
C16A C 1.0567(14) 0.9785(11) 0.42314(16) 0.128(5) Uani 1 1 d G U . . .
H16A H 1.050188 0.987157 0.412695 0.154 Uiso 1 1 calc R U . . .
C17A C 1.0320(14) 0.8848(9) 0.42869(14) 0.115(5) Uani 1 1 d DG U . . .
C18A C 0.9719(15) 0.7977(12) 0.41856(15) 0.099(5) Uani 1 1 d D U . . .
H18A H 1.013466 0.780448 0.412158 0.119 Uiso 1 1 calc R U . . .
H18B H 0.923142 0.805711 0.412343 0.119 Uiso 1 1 calc R U . . .
C19A C 0.9240(10) 0.7267(11) 0.43170(17) 0.074(3) Uani 1 1 d D U . . .
H19A H 0.916691 0.660736 0.428845 0.089 Uiso 1 1 calc R U . . .
O20A O 0.8255(8) 0.7151(10) 0.43234(14) 0.067(3) Uani 1 1 d D U . . .
C21A C 0.7437(11) 0.6270(13) 0.4372(2) 0.078(4) Uani 1 1 d D U . . .
O22A O 0.7498(11) 0.5540(12) 0.44229(17) 0.095(4) Uani 1 1 d D U . . .
C23A C 0.5736(8) 0.5501(9) 0.44744(15) 0.079(4) Uani 1 1 d G U . . .
H23A H 0.583713 0.498548 0.451311 0.094 Uiso 1 1 calc R U . . .
C24A C 0.6500(7) 0.6300(10) 0.43972(17) 0.085(4) Uani 1 1 d DG U . . .
C25A C 0.6352(8) 0.7054(9) 0.43406(17) 0.091(4) Uani 1 1 d G U . . .
H25A H 0.687447 0.760027 0.428786 0.109 Uiso 1 1 calc R U . . .
C26A C 0.5439(10) 0.7010(9) 0.43612(17) 0.097(5) Uani 1 1 d G U . . .
H26A H 0.533762 0.752511 0.432250 0.116 Uiso 1 1 calc R U . . .
C27A C 0.4674(8) 0.6211(11) 0.44384(16) 0.079(4) Uani 1 1 d G U . . .
H27A H 0.405051 0.618014 0.445245 0.094 Uiso 1 1 calc R U . . .
N28A N 0.4823(7) 0.5456(9) 0.44950(14) 0.089(4) Uani 1 1 d G U . . .
C29A C 0.5927(9) 0.5712(6) 0.49499(19) 0.060(3) Uani 1 1 d D U . . .
O30A O 0.5476(8) 0.5715(11) 0.48282(14) 0.074(4) Uani 1 1 d . U . . .
N31A N 0.5607(8) 0.5701(11) 0.50815(18) 0.067(3) Uani 1 1 d D U . . .
H31A H 0.597054 0.569409 0.515723 0.081 Uiso 1 1 calc R U . . .
C32A C 0.4706(11) 0.5699(13) 0.5117(2) 0.075(4) Uani 1 1 d D U . . .
H32A H 0.439115 0.567076 0.501750 0.090 Uiso 1 1 calc R U . . .
C33A C 0.4723(9) 0.6500(10) 0.51930(14) 0.081(4) Uani 1 1 d DG U . . .
C34A C 0.5400(9) 0.7518(10) 0.51829(16) 0.097(5) Uani 1 1 d DG U . . .
H34A H 0.597168 0.775224 0.512013 0.117 Uiso 1 1 calc R U . . .
C35A C 0.5241(11) 0.8193(8) 0.5265(2) 0.111(6) Uani 1 1 d G U . . .
H35A H 0.570373 0.888879 0.525760 0.133 Uiso 1 1 calc R U . . .
C36A C 0.4404(12) 0.7851(9) 0.53564(18) 0.103(5) Uani 1 1 d G U . . .
H36A H 0.429562 0.831201 0.541217 0.124 Uiso 1 1 calc R U . . .
C37A C 0.3727(9) 0.6833(10) 0.53665(14) 0.082(4) Uani 1 1 d G U . . .
H37A H 0.315546 0.659868 0.542928 0.099 Uiso 1 1 calc R U . . .
C38A C 0.3886(8) 0.6158(7) 0.52849(15) 0.063(3) Uani 1 1 d DG U . . .
C39A C 0.3216(14) 0.5021(14) 0.5272(2) 0.088(5) Uani 1 1 d D U . . .
H39A H 0.296300 0.471669 0.537184 0.106 Uiso 1 1 calc R U . . .
H39B H 0.264090 0.484790 0.520456 0.106 Uiso 1 1 calc R U . . .
C40A C 0.3879(12) 0.4679(15) 0.52071(19) 0.070(4) Uani 1 1 d D U . . .
H40A H 0.352311 0.408108 0.514039 0.084 Uiso 1 1 calc R U . . .
O41A O 0.4400(9) 0.4542(10) 0.53278(13) 0.069(3) Uani 1 1 d D U . . .
C42A C 0.3930(10) 0.3734(12) 0.5414(2) 0.067(4) Uani 1 1 d D U . . .
O43A O 0.3032(9) 0.3170(10) 0.53792(17) 0.087(4) Uani 1 1 d D U . . .
C44A C 0.5512(6) 0.4274(6) 0.55329(11) 0.051(3) Uani 1 1 d G U . . .
H44A H 0.577518 0.485078 0.547069 0.061 Uiso 1 1 calc R U . . .
C45A C 0.4510(6) 0.3546(8) 0.55221(11) 0.055(3) Uani 1 1 d DG U . . .
C46A C 0.4125(5) 0.2703(7) 0.56131(13) 0.064(4) Uani 1 1 d G U . . .
H46A H 0.344051 0.220508 0.560570 0.077 Uiso 1 1 calc R U . . .
C47A C 0.4743(7) 0.2587(7) 0.57150(12) 0.059(3) Uani 1 1 d G U . . .
H47A H 0.447995 0.201068 0.577727 0.071 Uiso 1 1 calc R U . . .
C48A C 0.5745(7) 0.3315(7) 0.57259(11) 0.059(3) Uani 1 1 d G U . . .
H48A H 0.616700 0.323632 0.579556 0.070 Uiso 1 1 calc R U . . .
N49A N 0.6130(5) 0.4159(6) 0.56348(12) 0.055(3) Uani 1 1 d G U . . .
C50A C 0.8052(10) 0.4362(11) 0.51325(15) 0.039(3) Uani 1 1 d D U . . .
O51A O 0.7338(6) 0.3665(7) 0.52069(9) 0.038(2) Uani 1 1 d . U . . .
N52A N 0.9032(6) 0.4602(7) 0.51468(11) 0.0257(19) Uani 1 1 d D U . . .
H52A H 0.950002 0.504922 0.508800 0.031 Uiso 1 1 calc R U . . .
C53A C 0.9264(11) 0.4085(11) 0.52636(16) 0.051(3) Uani 1 1 d D U . . .
H53A H 0.862035 0.356077 0.530851 0.062 Uiso 1 1 calc R U . . .
C54A C 0.9966(8) 0.4632(8) 0.53889(11) 0.054(3) Uani 1 1 d DG U . . .
C55A C 1.0045(9) 0.5486(9) 0.54540(13) 0.065(4) Uani 1 1 d G U . . .
H55A H 0.964480 0.574933 0.541791 0.078 Uiso 1 1 calc R U . . .
C56A C 1.0710(10) 0.5956(9) 0.55718(14) 0.079(4) Uani 1 1 d G U . . .
H56A H 1.076399 0.653952 0.561632 0.094 Uiso 1 1 calc R U . . .
C57A C 1.1295(9) 0.5570(10) 0.56246(12) 0.096(5) Uani 1 1 d G U . . .
H57A H 1.174985 0.589121 0.570514 0.115 Uiso 1 1 calc R U . . .
C58A C 1.1216(8) 0.4716(10) 0.55595(13) 0.069(4) Uani 1 1 d G U . . .
H58A H 1.161649 0.445267 0.559555 0.083 Uiso 1 1 calc R U . . .
C59A C 1.0551(8) 0.4246(8) 0.54416(13) 0.067(4) Uani 1 1 d DG U . . .
C60A C 1.0324(13) 0.3434(13) 0.53300(17) 0.061(4) Uani 1 1 d D U . . .
H60A H 0.989445 0.277339 0.537703 0.073 Uiso 1 1 calc R U . . .
H60B H 1.095090 0.346777 0.529655 0.073 Uiso 1 1 calc R U . . .
C61A C 0.9785(11) 0.3568(11) 0.51946(17) 0.057(3) Uani 1 1 d D U . . .
H61A H 0.932666 0.293218 0.514082 0.068 Uiso 1 1 calc R U . . .
O62A O 1.0607(9) 0.4237(8) 0.51099(12) 0.065(3) Uani 1 1 d D U . . .
C63A C 1.0897(8) 0.4536(9) 0.49689(15) 0.057(3) Uani 1 1 d D U . . .
O64A O 1.0202(8) 0.4041(12) 0.48776(14) 0.104(5) Uani 1 1 d D U . . .
C65A C 1.2293(7) 0.4892(7) 0.48054(13) 0.078(4) Uani 1 1 d G U . . .
H65A H 1.191779 0.423726 0.476483 0.094 Uiso 1 1 calc R U . . .
C66A C 1.1882(6) 0.5206(8) 0.49170(13) 0.070(4) Uani 1 1 d DG U . . .
C67A C 1.2432(7) 0.6164(9) 0.49764(12) 0.081(4) Uani 1 1 d G U . . .
H67A H 1.215050 0.637885 0.505262 0.098 Uiso 1 1 calc R U . . .
C68A C 1.3392(7) 0.6806(7) 0.49241(13) 0.062(3) Uani 1 1 d G U . . .
H68A H 1.376792 0.746050 0.496469 0.075 Uiso 1 1 calc R U . . .
C69A C 1.3804(6) 0.6491(8) 0.48125(12) 0.066(4) Uani 1 1 d G U . . .
H69A H 1.446028 0.693053 0.477682 0.080 Uiso 1 1 calc R U . . .
N70A N 1.3254(7) 0.5534(9) 0.47532(11) 0.076(4) Uani 1 1 d G U . . .
C2B C 0.8606(5) 0.6107(8) 0.64789(10) 0.055(3) Uani 1 1 d G U . . .
H2B H 0.912463 0.647928 0.654917 0.066 Uiso 1 1 calc R U . . .
C3B C 0.8796(5) 0.5695(9) 0.63527(11) 0.062(3) Uani 1 1 d DG U . . .
C4B C 0.8037(7) 0.5150(8) 0.62498(9) 0.048(3) Uani 1 1 d G U . . .
H4B H 0.816642 0.486891 0.616355 0.057 Uiso 1 1 calc R U . . .
C5B C 0.7088(6) 0.5017(7) 0.62731(10) 0.047(3) Uani 1 1 d G U . . .
C6B C 0.6899(5) 0.5428(7) 0.63992(10) 0.040(3) Uani 1 1 d G U . . .
H6B H 0.625046 0.533680 0.641515 0.048 Uiso 1 1 calc R U . . .
C7B C 0.7658(6) 0.5973(7) 0.65021(9) 0.040(2) Uani 1 1 d G U . . .
C8B C 0.9856(13) 0.5875(9) 0.63479(18) 0.080(4) Uani 1 1 d D U . . .
O9B O 1.0437(9) 0.6209(14) 0.64441(17) 0.103(5) Uani 1 1 d . U . . .
N10B N 1.0071(11) 0.5609(12) 0.62017(16) 0.080(4) Uani 1 1 d D U . . .
H10B H 0.962921 0.542538 0.612865 0.096 Uiso 1 1 calc R U . . .
C11B C 1.1025(11) 0.5647(13) 0.6176(2) 0.071(4) Uani 1 1 d D U . . .
H11B H 1.133001 0.566539 0.627593 0.085 Uiso 1 1 calc R U . . .
C12B C 1.1761(9) 0.6480(10) 0.60861(18) 0.088(4) Uani 1 1 d DG U . . .
C13B C 1.1949(11) 0.7457(11) 0.60752(19) 0.100(5) Uani 1 1 d G U . . .
H13B H 1.148998 0.763074 0.611666 0.120 Uiso 1 1 calc R U . . .
C14B C 1.2809(12) 0.8178(9) 0.6004(2) 0.105(5) Uani 1 1 d G U . . .
H14B H 1.293773 0.884525 0.599617 0.125 Uiso 1 1 calc R U . . .
C15B C 1.3481(10) 0.7923(10) 0.59430(17) 0.108(6) Uani 1 1 d G U . . .
H15B H 1.406839 0.841625 0.589404 0.130 Uiso 1 1 calc R U . . .
C16B C 1.3292(9) 0.6947(11) 0.59539(17) 0.095(5) Uani 1 1 d G U . . .
H16B H 1.375129 0.677273 0.591239 0.114 Uiso 1 1 calc R U . . .
C17B C 1.2432(10) 0.6225(9) 0.60254(18) 0.079(4) Uani 1 1 d DG U . . .
C18B C 1.1911(11) 0.5103(13) 0.6020(2) 0.073(4) Uani 1 1 d D U . . .
H18C H 1.229134 0.485107 0.607668 0.088 Uiso 1 1 calc R U . . .
H18D H 1.182841 0.486360 0.591465 0.088 Uiso 1 1 calc R U . . .
C19B C 1.0885(11) 0.4761(13) 0.60943(17) 0.057(3) Uani 1 1 d D U . . .
H19B H 1.065660 0.416171 0.616042 0.069 Uiso 1 1 calc R U . . .
O20B O 1.0173(9) 0.4626(9) 0.59777(13) 0.060(3) Uani 1 1 d D U . . .
C21B C 0.9806(15) 0.3723(13) 0.5898(2) 0.087(5) Uani 1 1 d D U . . .
O22B O 1.0007(15) 0.3018(13) 0.58999(17) 0.098(4) Uani 1 1 d D U . . .
C23B C 0.8781(8) 0.4278(7) 0.57685(12) 0.069(4) Uani 1 1 d G U . . .
H23B H 0.903048 0.485020 0.583132 0.082 Uiso 1 1 calc R U . . .
C24B C 0.9092(8) 0.3585(8) 0.57903(11) 0.056(3) Uani 1 1 d DG U . . .
C25B C 0.8727(9) 0.2747(8) 0.56983(13) 0.066(4) Uani 1 1 d G U . . .
H25B H 0.893978 0.227327 0.571326 0.079 Uiso 1 1 calc R U . . .
C26B C 0.8050(9) 0.2602(8) 0.55845(13) 0.074(4) Uani 1 1 d G U . . .
H26B H 0.780039 0.202910 0.552160 0.089 Uiso 1 1 calc R U . . .
C27B C 0.7739(8) 0.3295(9) 0.55626(12) 0.071(4) Uani 1 1 d G U . . .
H27B H 0.727603 0.319547 0.548480 0.085 Uiso 1 1 calc R U . . .
N28B N 0.8104(8) 0.4132(8) 0.56546(13) 0.072(4) Uani 1 1 d G U . . .
C29B C 0.6349(10) 0.4431(12) 0.61541(17) 0.043(3) Uani 1 1 d . U . . .
O30B O 0.6374(10) 0.3784(13) 0.60939(17) 0.083(4) Uani 1 1 d . U . . .
N31B N 0.5646(10) 0.4691(11) 0.61268(14) 0.054(3) Uani 1 1 d D U . . .
H31B H 0.572090 0.524630 0.616641 0.065 Uiso 1 1 calc R U . . .
C32B C 0.4777(9) 0.4087(10) 0.60349(14) 0.041(3) Uani 1 1 d D U . . .
H32B H 0.483433 0.351934 0.599203 0.049 Uiso 1 1 calc R U . . .
C33B C 0.4751(7) 0.4721(7) 0.59059(10) 0.051(3) Uani 1 1 d DG U . . .
C34B C 0.5444(5) 0.5549(7) 0.58249(12) 0.054(3) Uani 1 1 d G U . . .
H34B H 0.613575 0.584232 0.584659 0.065 Uiso 1 1 calc R U . . .
C35B C 0.5124(7) 0.5948(7) 0.57121(12) 0.064(4) Uani 1 1 d G U . . .
H35B H 0.559728 0.651376 0.565674 0.077 Uiso 1 1 calc R U . . .
C36B C 0.4111(8) 0.5518(8) 0.56803(12) 0.071(4) Uani 1 1 d G U . . .
H36B H 0.389224 0.579109 0.560324 0.085 Uiso 1 1 calc R U . . .
C37B C 0.3418(6) 0.4690(8) 0.57613(13) 0.063(4) Uani 1 1 d G U . . .
H37B H 0.272565 0.439697 0.573960 0.075 Uiso 1 1 calc R U . . .
C38B C 0.3738(6) 0.4291(7) 0.58741(12) 0.052(3) Uani 1 1 d DG U . . .
C39B C 0.3023(12) 0.3320(13) 0.59687(19) 0.061(4) Uani 1 1 d D U . . .
H39C H 0.236810 0.325823 0.599171 0.073 Uiso 1 1 calc R U . . .
H39D H 0.293339 0.269699 0.592267 0.073 Uiso 1 1 calc R U . . .
C40B C 0.3739(11) 0.3675(11) 0.61031(16) 0.050(3) Uani 1 1 d D U . . .
H40B H 0.358817 0.309021 0.616882 0.060 Uiso 1 1 calc R U . . .
O41B O 0.3715(7) 0.4424(8) 0.61906(11) 0.056(3) Uani 1 1 d D U . . .
C42B C 0.2955(10) 0.3870(11) 0.62947(15) 0.051(3) Uani 1 1 d D U . . .
O43B O 0.2329(11) 0.3040(11) 0.63099(16) 0.091(4) Uani 1 1 d D U . . .
C44B C 0.2067(7) 0.4352(6) 0.64755(12) 0.058(3) Uani 1 1 d G U . . .
H44B H 0.165110 0.366422 0.649864 0.070 Uiso 1 1 calc R U . . .
C45B C 0.2867(7) 0.4651(7) 0.63773(12) 0.052(3) Uani 1 1 d G U . . .
C46B C 0.3476(6) 0.5658(7) 0.63434(11) 0.054(3) Uani 1 1 d G U . . .
H46B H 0.402333 0.586206 0.627632 0.065 Uiso 1 1 calc R U . . .
C47B C 0.3285(7) 0.6365(6) 0.64078(13) 0.065(4) Uani 1 1 d G U . . .
H47B H 0.370152 0.705269 0.638467 0.078 Uiso 1 1 calc R U . . .
C48B C 0.2485(8) 0.6066(7) 0.65060(13) 0.068(4) Uani 1 1 d G U . . .
H48B H 0.235452 0.654909 0.655001 0.081 Uiso 1 1 calc R U . . .
N49B N 0.1876(7) 0.5059(7) 0.65399(11) 0.071(3) Uani 1 1 d G U . . .
C50B C 0.7336(11) 0.6341(12) 0.66307(18) 0.048(3) Uani 1 1 d . U . . .
O51B O 0.6500(7) 0.5879(6) 0.66890(11) 0.0365(19) Uani 1 1 d . U . . .
N52B N 0.7974(11) 0.7186(10) 0.67103(17) 0.061(3) Uani 1 1 d . U . . .
H52B H 0.857780 0.755102 0.667252 0.073 Uiso 1 1 calc R U . . .
C53B C 0.7779(15) 0.7535(15) 0.6844(2) 0.074(3) Uani 1 1 d . U . . .
H53B H 0.703829 0.724213 0.684839 0.089 Uiso 1 1 calc R U . . .
C54B C 0.8237(12) 0.8694(8) 0.68451(17) 0.086(3) Uani 1 1 d G U . . .
C55B C 0.8255(12) 0.9319(11) 0.67309(14) 0.100(4) Uani 1 1 d G U . . .
H55B H 0.804631 0.906330 0.663212 0.120 Uiso 1 1 calc R U . . .
C56B C 0.8580(14) 1.0317(11) 0.67613(17) 0.116(5) Uani 1 1 d G U . . .
H56B H 0.859285 1.074409 0.668332 0.139 Uiso 1 1 calc R U . . .
C57B C 0.8886(14) 1.0691(8) 0.6906(2) 0.113(5) Uani 1 1 d G U . . .
H57B H 0.910775 1.137355 0.692670 0.136 Uiso 1 1 calc R U . . .
C58B C 0.8867(13) 1.0067(11) 0.70201(15) 0.099(4) Uani 1 1 d G U . . .
H58B H 0.907612 1.032221 0.711888 0.119 Uiso 1 1 calc R U . . .
C59B C 0.8542(13) 0.9068(10) 0.69897(15) 0.094(4) Uani 1 1 d G U . . .
C60B C 0.8326(18) 0.8232(18) 0.7068(3) 0.090(4) Uani 1 1 d . U . . .
H60C H 0.774963 0.808490 0.713357 0.108 Uiso 1 1 calc R U . . .
H60D H 0.889982 0.841207 0.713599 0.108 Uiso 1 1 calc R U . . .
C61B C 0.8067(14) 0.7175(17) 0.6987(2) 0.081(3) Uani 1 1 d D U . . .
H61B H 0.761951 0.650965 0.703446 0.097 Uiso 1 1 calc R U . . .
O62B O 0.9097(10) 0.7479(13) 0.69308(18) 0.099(3) Uani 1 1 d D U . . .
C63B C 0.8936(13) 0.6468(14) 0.6904(3) 0.101(4) Uani 1 1 d D U . . .
O64B O 0.8124(11) 0.5615(12) 0.68981(16) 0.085(3) Uani 1 1 d D U . . .
C65B C 0.9931(9) 0.5734(11) 0.6824(2) 0.107(4) Uani 1 1 d G U . . .
H65B H 0.930906 0.514616 0.680603 0.128 Uiso 1 1 calc R U . . .
C66B C 0.9958(10) 0.6555(14) 0.6893(2) 0.107(4) Uani 1 1 d DG U . . .
C67B C 1.0868(13) 0.7416(12) 0.6919(2) 0.124(5) Uani 1 1 d G U . . .
H67B H 1.088639 0.797652 0.696563 0.149 Uiso 1 1 calc R U . . .
C68B C 1.1753(10) 0.7456(12) 0.6876(2) 0.122(5) Uani 1 1 d G U . . .
H68B H 1.237515 0.804427 0.689353 0.147 Uiso 1 1 calc R U . . .
C69B C 1.1726(10) 0.6635(14) 0.6807(2) 0.124(5) Uani 1 1 d G U . . .
H69B H 1.233088 0.666297 0.677768 0.149 Uiso 1 1 calc R U . . .
N70B N 1.0816(12) 0.5775(12) 0.67810(18) 0.106(4) Uani 1 1 d G U . . .
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
_geom_angle_publ_flag
N28A Zn1 O17 114.6(8) . . ?
N28A Zn1 O12 85.6(9) . . ?
O17 Zn1 O12 101.4(15) . . ?
N28A Zn1 O17D 65.8(10) . . ?
N28A Zn1 N70A 115(3) . 1_455 ?
O17 Zn1 N70A 114(2) . 1_455 ?
O12 Zn1 N70A 122(2) . 1_455 ?
N28A Zn1 O13 137.7(10) . . ?
O17 Zn1 O13 95.7(13) . . ?
O12 Zn1 O13 58.8(8) . . ?
N70A Zn1 O13 73(3) 1_455 . ?
N28A Zn1 O16D 123.4(9) . . ?
O17D Zn1 O16D 58.0(8) . . ?
N70A Zn1 O16D 93(2) 1_455 . ?
N28A Zn1 O12D 140.1(7) . . ?
O17D Zn1 O12D 129.1(13) . . ?
N70A Zn1 O12D 94(3) 1_455 . ?
O16D Zn1 O12D 78.9(14) . . ?
O22 Zn2 N49A 99.8(5) . . ?
O22 Zn2 N28B 99.8(6) . . ?
N49A Zn2 N28B 96.0(3) . . ?
O22 Zn2 O28 144.9(5) . . ?
N49A Zn2 O28 105.2(5) . . ?
N28B Zn2 O28 101.7(5) . . ?
O22 Zn2 O26 93.2(6) . . ?
N49A Zn2 O26 162.8(4) . . ?
N28B Zn2 O26 92.9(4) . . ?
O28 Zn2 O26 58.4(4) . . ?
O22 Zn2 O23 58.3(6) . . ?
N49A Zn2 O23 91.6(5) . . ?
N28B Zn2 O23 157.8(5) . . ?
O28 Zn2 O23 96.4(5) . . ?
O26 Zn2 O23 85.6(4) . . ?
N49B Zn3 O36D 84.4(10) . . ?
N49B Zn3 O32D 135.0(6) . . ?
O36D Zn3 O32D 124.8(13) . . ?
N49B Zn3 O36 112.0(7) . . ?
N49B Zn3 N70B 99(4) . 1_455 ?
O36D Zn3 N70B 103(3) . 1_455 ?
O32D Zn3 N70B 105.4(11) . 1_455 ?
O36 Zn3 N70B 121(5) . 1_455 ?
N49B Zn3 O33D 79.2(6) . . ?
O36D Zn3 O33D 118.1(11) . . ?
O32D Zn3 O33D 57.5(5) . . ?
N70B Zn3 O33D 138(4) 1_455 . ?
O14 N11 O12 114.4(18) . . ?
O14 N11 O13 128(2) . . ?
O12 N11 O13 117.8(18) . . ?
N11 O12 Zn1 94.1(16) . . ?
N11 O13 Zn1 87.4(15) . . ?
O18 N15 O16 113.1(16) . . ?
O18 N15 O17 127.1(18) . . ?
O16 N15 O17 116.6(15) . . ?
N15 O17 Zn1 104.9(12) . . ?
O1BD N11D O12D 112.9(18) . . ?
O1BD N11D O13D 127(2) . . ?
O12D N11D O13D 120.6(19) . . ?
N11D O12D Zn1 103.9(15) . . ?
O18D N15D O16D 114(2) . . ?
O18D N15D O17D 124(2) . . ?
O16D N15D O17D 116(2) . . ?
N15D O16D Zn1 89(2) . . ?
N15D O17D Zn1 94.0(19) . . ?
O23 N21 O24 117.7(18) . . ?
O23 N21 O22 114.0(18) . . ?
O24 N21 O22 118.1(17) . . ?
N21 O22 Zn2 99.9(11) . . ?
N21 O23 Zn2 87.7(12) . . ?
O28 N25 O27 127.9(17) . . ?
O28 N25 O26 117.8(14) . . ?
O27 N25 O26 111.6(16) . . ?
N25 O26 Zn2 85.7(9) . . ?
N25 O28 Zn2 94.2(10) . . ?
O38 N35 O36 115.0(18) . . ?
O38 N35 O37 128.8(19) . . ?
O36 N35 O37 116.2(17) . . ?
N35 O36 Zn3 108.1(13) . . ?
O34D N31D O32D 117.3(18) . . ?
O34D N31D O33D 127.2(19) . . ?
O32D N31D O33D 115.5(17) . . ?
N31D O32D Zn3 100.4(12) . . ?
N31D O33D Zn3 84.3(12) . . ?
O38D N35D O36D 112.5(19) . . ?
O38D N35D O37D 127(2) . . ?
O36D N35D O37D 119(2) . . ?
N35D O36D Zn3 110(2) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C7A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C8A 115.5(7) . . ?
C4A C3A C8A 124.5(7) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C29A 122.3(8) . . ?
C6A C5A C29A 116.9(7) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C50A 118.5(7) . . ?
C2A C7A C50A 121.4(7) . . ?
O9A C8A N10A 127.6(11) . . ?
O9A C8A C3A 119.6(12) . . ?
N10A C8A C3A 112.6(10) . . ?
C8A N10A C11A 115.5(12) . . ?
C8A N10A H10A 122.3 . . ?
C11A N10A H10A 122.3 . . ?
N10A C11A C12A 116.6(14) . . ?
N10A C11A C19A 119.1(13) . . ?
C12A C11A C19A 99.8(8) . . ?
N10A C11A H11A 106.8 . . ?
C12A C11A H11A 106.8 . . ?
C19A C11A H11A 106.8 . . ?
C17A C12A C13A 120.0 . . ?
C17A C12A C11A 105.2(7) . . ?
C13A C12A C11A 132.3(9) . . ?
C14A C13A C12A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C16A C17A C12A 120.0 . . ?
C16A C17A C18A 116.6(9) . . ?
C12A C17A C18A 121.5(9) . . ?
C17A C18A C19A 92.7(9) . . ?
C17A C18A H18A 113.2 . . ?
C19A C18A H18A 113.2 . . ?
C17A C18A H18B 113.2 . . ?
C19A C18A H18B 113.2 . . ?
H18A C18A H18B 110.5 . . ?
O20A C19A C18A 102.8(13) . . ?
O20A C19A C11A 113.9(14) . . ?
C18A C19A C11A 115.7(10) . . ?
O20A C19A H19A 108.0 . . ?
C18A C19A H19A 108.0 . . ?
C11A C19A H19A 108.0 . . ?
C21A O20A C19A 121.5(11) . . ?
O22A C21A O20A 123.4(12) . . ?
O22A C21A C24A 119.0(14) . . ?
O20A C21A C24A 116.1(12) . . ?
C24A C23A N28A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
N28A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C21A 117.0(9) . . ?
C25A C24A C21A 123.0(9) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
N28A C27A C26A 120.0 . . ?
N28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A N28A C23A 120.0 . . ?
C27A N28A Zn1 109.0(7) . . ?
C23A N28A Zn1 129.1(7) . . ?
N31A C29A O30A 124.5(12) . . ?
N31A C29A C5A 117.4(12) . . ?
O30A C29A C5A 118.1(13) . . ?
C29A N31A C32A 125.4(14) . . ?
C29A N31A H31A 117.3 . . ?
C32A N31A H31A 117.3 . . ?
C33A C32A N31A 121.3(13) . . ?
C33A C32A C40A 105.9(13) . . ?
N31A C32A C40A 113.4(12) . . ?
C33A C32A H32A 104.9 . . ?
N31A C32A H32A 104.9 . . ?
C40A C32A H32A 104.9 . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 129.8(11) . . ?
C38A C33A C32A 110.1(11) . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C37A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C33A 120.0 . . ?
C37A C38A C39A 128.9(10) . . ?
C33A C38A C39A 111.0(10) . . ?
C40A C39A C38A 104.2(14) . . ?
C40A C39A H39A 110.9 . . ?
C38A C39A H39A 110.9 . . ?
C40A C39A H39B 110.9 . . ?
C38A C39A H39B 110.9 . . ?
H39A C39A H39B 108.9 . . ?
O41A C40A C39A 107.8(16) . . ?
O41A C40A C32A 106.3(13) . . ?
C39A C40A C32A 100.9(14) . . ?
O41A C40A H40A 113.6 . . ?
C39A C40A H40A 113.6 . . ?
C32A C40A H40A 113.6 . . ?
C42A O41A C40A 119.4(13) . . ?
O43A C42A O41A 114.0(13) . . ?
O43A C42A C45A 127.5(14) . . ?
O41A C42A C45A 118.1(11) . . ?
C45A C44A N49A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
N49A C44A H44A 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A C42A 124.0(9) . . ?
C44A C45A C42A 116.0(8) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A N49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
N49A C48A H48A 120.0 . . ?
C48A N49A C44A 120.0 . . ?
C48A N49A Zn2 118.9(5) . . ?
C44A N49A Zn2 121.1(5) . . ?
O51A C50A N52A 123.5(11) . . ?
O51A C50A C7A 123.5(10) . . ?
N52A C50A C7A 113.0(10) . . ?
C50A N52A C53A 117.3(11) . . ?
C50A N52A H52A 121.4 . . ?
C53A N52A H52A 121.4 . . ?
N52A C53A C54A 122.0(12) . . ?
N52A C53A C61A 110.0(12) . . ?
C54A C53A C61A 99.9(11) . . ?
N52A C53A H53A 108.0 . . ?
C54A C53A H53A 108.0 . . ?
C61A C53A H53A 108.0 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A C53A 122.9(9) . . ?
C59A C54A C53A 117.1(9) . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C57A C56A C55A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C58A C59A C60A 137.6(9) . . ?
C54A C59A C60A 101.9(9) . . ?
C59A C60A C61A 108.8(12) . . ?
C59A C60A H60A 109.9 . . ?
C61A C60A H60A 109.9 . . ?
C59A C60A H60B 109.9 . . ?
C61A C60A H60B 109.9 . . ?
H60A C60A H60B 108.3 . . ?
O62A C61A C53A 110.8(11) . . ?
O62A C61A C60A 99.7(12) . . ?
C53A C61A C60A 102.8(12) . . ?
O62A C61A H61A 114.1 . . ?
C53A C61A H61A 114.1 . . ?
C60A C61A H61A 114.1 . . ?
C63A O62A C61A 142.2(13) . . ?
O64A C63A O62A 111.0(12) . . ?
O64A C63A C66A 120.9(13) . . ?
O62A C63A C66A 127.5(12) . . ?
C66A C65A N70A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
N70A C65A H65A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A C63A 119.1(8) . . ?
C67A C66A C63A 120.9(8) . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C69A C68A C67A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C68A C69A N70A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
N70A C69A H69A 120.0 . . ?
C69A N70A C65A 120.0 . . ?
C69A N70A Zn1 126.7(5) . 1_655 ?
C65A N70A Zn1 111.2(5) . 1_655 ?
C3B C2B C7B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C7B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C8B 113.2(9) . . ?
C4B C3B C8B 126.8(8) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C29B 125.3(7) . . ?
C4B C5B C29B 114.7(7) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B C50B 113.5(8) . . ?
C2B C7B C50B 126.5(8) . . ?
O9B C8B N10B 123.4(16) . . ?
O9B C8B C3B 125.9(14) . . ?
N10B C8B C3B 110.6(14) . . ?
C8B N10B C11B 119.9(16) . . ?
C8B N10B H10B 120.1 . . ?
C11B N10B H10B 120.1 . . ?
C12B C11B N10B 116.5(12) . . ?
C12B C11B C19B 104.0(13) . . ?
N10B C11B C19B 111.4(13) . . ?
C12B C11B H11B 108.2 . . ?
N10B C11B H11B 108.2 . . ?
C19B C11B H11B 108.2 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B C11B 130.2(10) . . ?
C17B C12B C11B 108.9(10) . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 120.00(5) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C18B 131.0(10) . . ?
C12B C17B C18B 107.1(9) . . ?
C17B C18B C19B 104.3(12) . . ?
C17B C18B H18C 110.9 . . ?
C19B C18B H18C 110.9 . . ?
C17B C18B H18D 110.9 . . ?
C19B C18B H18D 110.9 . . ?
H18C C18B H18D 108.9 . . ?
O20B C19B C11B 103.5(12) . . ?
O20B C19B C18B 108.6(13) . . ?
C11B C19B C18B 104.1(13) . . ?
O20B C19B H19B 113.2 . . ?
C11B C19B H19B 113.2 . . ?
C18B C19B H19B 113.2 . . ?
C21B O20B C19B 113.8(12) . . ?
O22B C21B C24B 113.0(15) . . ?
O22B C21B O20B 133.9(17) . . ?
C24B C21B O20B 113.1(12) . . ?
C24B C23B N28B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
N28B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B C21B 122.0(9) . . ?
C25B C24B C21B 117.9(9) . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B N28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
N28B C27B H27B 120.0 . . ?
C27B N28B C23B 120.0 . . ?
C27B N28B Zn2 124.4(6) . . ?
C23B N28B Zn2 115.3(6) . . ?
O30B C29B N31B 123.6(16) . . ?
O30B C29B C5B 120.7(13) . . ?
N31B C29B C5B 115.6(12) . . ?
C29B N31B C32B 122.2(13) . . ?
C29B N31B H31B 118.9 . . ?
C32B N31B H31B 118.9 . . ?
N31B C32B C33B 109.0(11) . . ?
N31B C32B C40B 119.3(11) . . ?
C33B C32B C40B 101.9(10) . . ?
N31B C32B H32B 108.7 . . ?
C33B C32B H32B 108.7 . . ?
C40B C32B H32B 108.7 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C32B 136.6(8) . . ?
C38B C33B C32B 103.4(8) . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B C39B 124.5(9) . . ?
C33B C38B C39B 115.4(9) . . ?
C40B C39B C38B 92.2(11) . . ?
C40B C39B H39C 113.3 . . ?
C38B C39B H39C 113.3 . . ?
C40B C39B H39D 113.3 . . ?
C38B C39B H39D 113.3 . . ?
H39C C39B H39D 110.6 . . ?
O41B C40B C32B 109.3(11) . . ?
O41B C40B C39B 114.4(13) . . ?
C32B C40B C39B 105.1(11) . . ?
O41B C40B H40B 109.3 . . ?
C32B C40B H40B 109.3 . . ?
C39B C40B H40B 109.3 . . ?
C42B O41B C40B 102.7(11) . . ?
O43B C42B O41B 136.9(15) . . ?
O43B C42B C45B 118.5(12) . . ?
O41B C42B C45B 102.7(10) . . ?
C45B C44B N49B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
N49B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B C42B 121.4(8) . . ?
C44B C45B C42B 118.0(8) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
N49B C48B C47B 120.0 . . ?
N49B C48B H48B 120.0 . . ?
C47B C48B H48B 120.0 . . ?
C48B N49B C44B 120.0 . . ?
C48B N49B Zn3 127.8(5) . . ?
C44B N49B Zn3 112.0(5) . . ?
O51B C50B N52B 112.4(13) . . ?
O51B C50B C7B 124.1(13) . . ?
N52B C50B C7B 123.1(13) . . ?
C50B N52B C53B 127.7(16) . . ?
C50B N52B H52B 116.1 . . ?
C53B N52B H52B 116.1 . . ?
N52B C53B C61B 114.0(14) . . ?
N52B C53B C54B 112.7(17) . . ?
C61B C53B C54B 111.2(16) . . ?
N52B C53B H53B 106.1 . . ?
C61B C53B H53B 106.1 . . ?
C54B C53B H53B 106.1 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B C53B 129.2(12) . . ?
C59B C54B C53B 110.3(12) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C58B C57B C56B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C60B C59B C58B 137.7(13) . . ?
C60B C59B C54B 102.0(13) . . ?
C58B C59B C54B 120.0 . . ?
C59B C60B C61B 123.1(19) . . ?
C59B C60B H60C 106.6 . . ?
C61B C60B H60C 106.6 . . ?
C59B C60B H60D 106.6 . . ?
C61B C60B H60D 106.6 . . ?
H60C C60B H60D 106.5 . . ?
O62B C61B C53B 93.6(16) . . ?
O62B C61B C60B 98.2(16) . . ?
C53B C61B C60B 88.4(15) . . ?
O62B C61B H61B 122.7 . . ?
C53B C61B H61B 122.7 . . ?
C60B C61B H61B 122.7 . . ?
C63B O62B C61B 97.6(15) . . ?
O64B C63B O62B 130.8(16) . . ?
O64B C63B C66B 121.6(16) . . ?
O62B C63B C66B 107.5(14) . . ?
C66B C65B N70B 120.00(9) . . ?
C66B C65B H65B 120.0 . . ?
N70B C65B H65B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B C63B 113.1(13) . . ?
C67B C66B C63B 125.7(13) . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C68B C69B 120.00(8) . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
N70B C69B C68B 120.0 . . ?
N70B C69B H69B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C69B N70B C65B 120.0 . . ?
C69B N70B Zn3 125.2(8) . 1_655 ?
C65B N70B Zn3 114.6(8) . 1_655 ?
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
Zn1 N28A 1.796(10) . ?
Zn1 O17 2.140(18) . ?
Zn1 O12 2.15(2) . ?
Zn1 O17D 2.17(2) . ?
Zn1 N70A 2.20(7) 1_455 ?
Zn1 O13 2.28(4) . ?
Zn1 O16D 2.30(4) . ?
Zn1 O12D 2.31(2) . ?
Zn2 O22 1.963(14) . ?
Zn2 N49A 2.014(7) . ?
Zn2 N28B 2.127(9) . ?
Zn2 O28 2.214(11) . ?
Zn2 O26 2.262(13) . ?
Zn2 O23 2.359(14) . ?
Zn3 N49B 1.999(8) . ?
Zn3 O36D 2.01(2) . ?
Zn3 O32D 2.047(18) . ?
Zn3 O36 2.128(18) . ?
Zn3 N70B 2.22(13) 1_455 ?
Zn3 O33D 2.37(2) . ?
N11 O14 1.242(11) . ?
N11 O12 1.259(11) . ?
N11 O13 1.285(11) . ?
N15 O18 1.227(14) . ?
N15 O16 1.260(14) . ?
N15 O17 1.303(15) . ?
N11D O1BD 1.233(15) . ?
N11D O12D 1.256(15) . ?
N11D O13D 1.284(15) . ?
N15D O18D 1.231(15) . ?
N15D O16D 1.261(16) . ?
N15D O17D 1.297(16) . ?
N21 O23 1.16(2) . ?
N21 O24 1.32(2) . ?
N21 O22 1.38(2) . ?
N25 O28 1.149(18) . ?
N25 O27 1.181(19) . ?
N25 O26 1.397(19) . ?
N35 O38 1.221(15) . ?
N35 O36 1.245(15) . ?
N35 O37 1.289(15) . ?
N31D O34D 1.221(14) . ?
N31D O32D 1.246(14) . ?
N31D O33D 1.288(15) . ?
N35D O38D 1.233(15) . ?
N35D O36D 1.249(15) . ?
N35D O37D 1.291(15) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.491(11) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C29A 1.524(13) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C50A 1.508(13) . ?
C8A O9A 1.185(16) . ?
C8A N10A 1.38(2) . ?
N10A C11A 1.494(17) . ?
N10A H10A 0.8800 . ?
C11A C12A 1.526(11) . ?
C11A C19A 1.528(12) . ?
C11A H11A 1.0000 . ?
C12A C17A 1.3900 . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.494(11) . ?
C18A C19A 1.517(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A O20A 1.443(17) . ?
C19A H19A 1.0000 . ?
O20A C21A 1.387(18) . ?
C21A O22A 1.261(12) . ?
C21A C24A 1.488(12) . ?
C23A C24A 1.3900 . ?
C23A N28A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A C26A 1.3900 . ?
C25A H25A 0.9500 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A N28A 1.3900 . ?
C27A H27A 0.9500 . ?
C29A N31A 1.27(2) . ?
C29A O30A 1.287(19) . ?
N31A C32A 1.426(17) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.399(17) . ?
C32A C40A 1.66(2) . ?
C32A H32A 1.0000 . ?
C33A C34A 1.3900 . ?
C33A C38A 1.3900 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.53(2) . ?
C39A C40A 1.48(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A O41A 1.418(17) . ?
C40A H40A 1.0000 . ?
O41A C42A 1.329(17) . ?
C42A O43A 1.253(12) . ?
C42A C45A 1.439(14) . ?
C44A C45A 1.3900 . ?
C44A N49A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A N49A 1.3900 . ?
C48A H48A 0.9500 . ?
C50A O51A 1.275(16) . ?
C50A N52A 1.374(16) . ?
N52A C53A 1.459(16) . ?
N52A H52A 0.8800 . ?
C53A C54A 1.487(15) . ?
C53A C61A 1.52(2) . ?
C53A H53A 1.0000 . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A H55A 0.9500 . ?
C56A C57A 1.3900 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.3900 . ?
C57A H57A 0.9500 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.497(17) . ?
C60A C61A 1.534(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A O62A 1.390(16) . ?
C61A H61A 1.0000 . ?
O62A C63A 1.333(15) . ?
C63A O64A 1.255(12) . ?
C63A C66A 1.423(14) . ?
C65A C66A 1.3900 . ?
C65A N70A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A N70A 1.3900 . ?
C69A H69A 0.9500 . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.521(18) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C29B 1.485(17) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C50B 1.469(16) . ?
C8B O9B 1.16(2) . ?
C8B N10B 1.449(19) . ?
N10B C11B 1.464(18) . ?
N10B H10B 0.8800 . ?
C11B C12B 1.457(17) . ?
C11B C19B 1.466(19) . ?
C11B H11B 1.0000 . ?
C12B C13B 1.3900 . ?
C12B C17B 1.3900 . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9500 . ?
C17B C18B 1.504(19) . ?
C18B C19B 1.547(18) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B O20B 1.448(16) . ?
C19B H19B 1.0000 . ?
O20B C21B 1.407(18) . ?
C21B O22B 1.273(13) . ?
C21B C24B 1.394(18) . ?
C23B C24B 1.3900 . ?
C23B N28B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B N28B 1.3900 . ?
C27B H27B 0.9500 . ?
C29B O30B 1.15(2) . ?
C29B N31B 1.36(2) . ?
N31B C32B 1.444(16) . ?
N31B H31B 0.8800 . ?
C32B C33B 1.521(15) . ?
C32B C40B 1.525(19) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.3900 . ?
C33B C38B 1.3900 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.588(19) . ?
C39B C40B 1.53(2) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B O41B 1.410(12) . ?
C40B H40B 1.0000 . ?
O41B C42B 1.401(12) . ?
C42B O43B 1.166(19) . ?
C42B C45B 1.476(17) . ?
C44B C45B 1.3900 . ?
C44B N49B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B N49B 1.3900 . ?
C48B H48B 0.9500 . ?
C50B O51B 1.234(18) . ?
C50B N52B 1.38(2) . ?
N52B C53B 1.40(2) . ?
N52B H52B 0.8800 . ?
C53B C61B 1.54(3) . ?
C53B C54B 1.56(2) . ?
C53B H53B 1.0000 . ?
C54B C55B 1.3900 . ?
C54B C59B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.36(3) . ?
C60B C61B 1.64(3) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B O62B 1.503(19) . ?
C61B H61B 1.0000 . ?
O62B C63B 1.47(2) . ?
C63B O64B 1.289(13) . ?
C63B C66B 1.520(19) . ?
C65B C66B 1.3900 . ?
C65B N70B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B N70B 1.3900 . ?
C69B H69B 0.9500 . ?
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
N31A H31A O24 0.88 2.27 3.06(2) 149.5 . yes
N52A H52A O51B 0.88 2.12 2.943(14) 155.7 6_654 yes
N10B H10B O27 0.88 2.66 3.25(3) 124.9 . yes
N31B H31B O9A 0.88 2.08 2.958(17) 174.2 5_565 yes
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
O14 N11 O12 Zn1 166(2) . . . . ?
O13 N11 O12 Zn1 -14(2) . . . . ?
O14 N11 O13 Zn1 -166(2) . . . . ?
O12 N11 O13 Zn1 13(2) . . . . ?
O18 N15 O17 Zn1 -176(2) . . . . ?
O16 N15 O17 Zn1 -18(3) . . . . ?
O1BD N11D O12D Zn1 5(5) . . . . ?
O13D N11D O12D Zn1 -174(4) . . . . ?
O18D N15D O16D Zn1 140(4) . . . . ?
O17D N15D O16D Zn1 -16(4) . . . . ?
O18D N15D O17D Zn1 -136(5) . . . . ?
O16D N15D O17D Zn1 17(5) . . . . ?
O23 N21 O22 Zn2 -4.9(19) . . . . ?
O24 N21 O22 Zn2 -149.4(16) . . . . ?
O24 N21 O23 Zn2 148.7(18) . . . . ?
O22 N21 O23 Zn2 4.0(16) . . . . ?
O28 N25 O26 Zn2 -19.5(14) . . . . ?
O27 N25 O26 Zn2 177.6(16) . . . . ?
O27 N25 O28 Zn2 180(2) . . . . ?
O26 N25 O28 Zn2 20.0(14) . . . . ?
O38 N35 O36 Zn3 3.7(15) . . . . ?
O37 N35 O36 Zn3 -176.3(14) . . . . ?
O34D N31D O32D Zn3 -164.3(14) . . . . ?
O33D N31D O32D Zn3 16.0(14) . . . . ?
O34D N31D O33D Zn3 166.7(13) . . . . ?
O32D N31D O33D Zn3 -13.6(12) . . . . ?
O38D N35D O36D Zn3 151(3) . . . . ?
O37D N35D O36D Zn3 -43(5) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C8A -176.6(10) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C8A C3A C4A C5A 176.3(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C29A -169.7(9) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C29A C5A C6A C7A 170.2(9) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C7A C50A -176.1(10) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C2A C7A C50A 176.0(11) . . . . ?
C2A C3A C8A O9A 32.0(18) . . . . ?
C4A C3A C8A O9A -144.5(12) . . . . ?
C2A C3A C8A N10A -143.0(11) . . . . ?
C4A C3A C8A N10A 40.5(17) . . . . ?
O9A C8A N10A C11A 13(2) . . . . ?
C3A C8A N10A C11A -172.6(12) . . . . ?
C8A N10A C11A C12A -157.0(14) . . . . ?
C8A N10A C11A C19A 83.3(18) . . . . ?
N10A C11A C12A C17A -142.6(13) . . . . ?
C19A C11A C12A C17A -13.0(12) . . . . ?
N10A C11A C12A C13A 19(2) . . . . ?
C19A C11A C12A C13A 148.2(14) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A -159.0(19) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C15A C16A C17A C18A 164.7(15) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C11A C12A C17A C16A 164.0(16) . . . . ?
C13A C12A C17A C18A -164.0(16) . . . . ?
C11A C12A C17A C18A 0.1(3) . . . . ?
C16A C17A C18A C19A -151.7(12) . . . . ?
C12A C17A C18A C19A 12.8(12) . . . . ?
C17A C18A C19A O20A 103.0(14) . . . . ?
C17A C18A C19A C11A -22(2) . . . . ?
N10A C11A C19A O20A 32.6(19) . . . . ?
C12A C11A C19A O20A -95.4(15) . . . . ?
N10A C11A C19A C18A 151.5(14) . . . . ?
C12A C11A C19A C18A 23(2) . . . . ?
C18A C19A O20A C21A 148.8(15) . . . . ?
C11A C19A O20A C21A -85.2(19) . . . . ?
C19A O20A C21A O22A 5(3) . . . . ?
C19A O20A C21A C24A 170.5(15) . . . . ?
N28A C23A C24A C25A 0.0 . . . . ?
N28A C23A C24A C21A -176.8(17) . . . . ?
O22A C21A C24A C23A -1(3) . . . . ?
O20A C21A C24A C23A -167.4(13) . . . . ?
O22A C21A C24A C25A -177.4(16) . . . . ?
O20A C21A C24A C25A 16(2) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C21A C24A C25A C26A 176.6(18) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A N28A 0.0 . . . . ?
C26A C27A N28A C23A 0.0 . . . . ?
C26A C27A N28A Zn1 165.9(9) . . . . ?
C24A C23A N28A C27A 0.0 . . . . ?
C24A C23A N28A Zn1 -162.7(12) . . . . ?
O17 Zn1 N28A C27A 103.2(9) . . . . ?
O12 Zn1 N28A C27A -156.2(15) . . . . ?
O17D Zn1 N28A C27A 72.1(11) . . . . ?
N70A Zn1 N28A C27A -32(2) 1_455 . . . ?
O13 Zn1 N28A C27A -125.1(16) . . . . ?
O16D Zn1 N28A C27A 79.5(17) . . . . ?
O12D Zn1 N28A C27A -165.2(17) . . . . ?
O17 Zn1 N28A C23A -92.6(11) . . . . ?
O12 Zn1 N28A C23A 8.0(17) . . . . ?
O17D Zn1 N28A C23A -123.7(14) . . . . ?
N70A Zn1 N28A C23A 132(2) 1_455 . . . ?
O13 Zn1 N28A C23A 39.1(19) . . . . ?
O16D Zn1 N28A C23A -116.3(18) . . . . ?
O12D Zn1 N28A C23A -1(2) . . . . ?
C4A C5A C29A N31A -153.7(9) . . . . ?
C6A C5A C29A N31A 36.3(10) . . . . ?
C4A C5A C29A O30A 26.4(8) . . . . ?
C6A C5A C29A O30A -143.6(8) . . . . ?
O30A C29A N31A C32A -0.6(16) . . . . ?
C5A C29A N31A C32A 179.5(10) . . . . ?
C29A N31A C32A C33A -115.3(18) . . . . ?
C29A N31A C32A C40A 116.9(15) . . . . ?
N31A C32A C33A C34A 36(2) . . . . ?
C40A C32A C33A C34A 166.9(10) . . . . ?
N31A C32A C33A C38A -147.1(14) . . . . ?
C40A C32A C33A C38A -16.0(14) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C35A 176.8(17) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A C37A 0.0 . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C33A 0.0 . . . . ?
C36A C37A C38A C39A -176.1(17) . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C32A C33A C38A C37A -177.4(13) . . . . ?
C34A C33A C38A C39A 176.7(14) . . . . ?
C32A C33A C38A C39A -0.6(15) . . . . ?
C37A C38A C39A C40A -164.8(11) . . . . ?
C33A C38A C39A C40A 18.8(18) . . . . ?
C38A C39A C40A O41A 85.6(17) . . . . ?
C38A C39A C40A C32A -25.6(18) . . . . ?
C33A C32A C40A O41A -85.7(16) . . . . ?
N31A C32A C40A O41A 50(2) . . . . ?
C33A C32A C40A C39A 26.7(17) . . . . ?
N31A C32A C40A C39A 162.0(16) . . . . ?
C39A C40A O41A C42A 77(2) . . . . ?
C32A C40A O41A C42A -175.5(15) . . . . ?
C40A O41A C42A O43A -2(3) . . . . ?
C40A O41A C42A C45A 171.8(16) . . . . ?
N49A C44A C45A C46A 0.0 . . . . ?
N49A C44A C45A C42A 179.8(13) . . . . ?
O43A C42A C45A C46A -4(3) . . . . ?
O41A C42A C45A C46A -176.3(13) . . . . ?
O43A C42A C45A C44A 176.4(18) . . . . ?
O41A C42A C45A C44A 4(2) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C42A C45A C46A C47A -179.7(14) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A N49A 0.0 . . . . ?
C47A C48A N49A C44A 0.0 . . . . ?
C47A C48A N49A Zn2 -178.4(8) . . . . ?
C45A C44A N49A C48A 0.0 . . . . ?
C45A C44A N49A Zn2 178.3(8) . . . . ?
C6A C7A C50A O51A 26.5(17) . . . . ?
C2A C7A C50A O51A -149.6(11) . . . . ?
C6A C7A C50A N52A -152.6(9) . . . . ?
C2A C7A C50A N52A 31.3(15) . . . . ?
O51A C50A N52A C53A -6(2) . . . . ?
C7A C50A N52A C53A 173.4(11) . . . . ?
C50A N52A C53A C54A -119.6(14) . . . . ?
C50A N52A C53A C61A 124.0(13) . . . . ?
N52A C53A C54A C55A 34.8(18) . . . . ?
C61A C53A C54A C55A 156.1(9) . . . . ?
N52A C53A C54A C59A -145.8(11) . . . . ?
C61A C53A C54A C59A -24.5(13) . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C56A 179.4(13) . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C54A 0.0 . . . . ?
C57A C58A C59A C60A 170.1(17) . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C53A C54A C59A C58A -179.4(12) . . . . ?
C55A C54A C59A C60A -173.2(12) . . . . ?
C53A C54A C59A C60A 7.4(13) . . . . ?
C58A C59A C60A C61A -157.9(11) . . . . ?
C54A C59A C60A C61A 13.4(14) . . . . ?
N52A C53A C61A O62A 53.0(16) . . . . ?
C54A C53A C61A O62A -76.6(14) . . . . ?
N52A C53A C61A C60A 158.7(12) . . . . ?
C54A C53A C61A C60A 29.2(15) . . . . ?
C59A C60A C61A O62A 86.1(13) . . . . ?
C59A C60A C61A C53A -28.0(17) . . . . ?
C53A C61A O62A C63A -99.2(14) . . . . ?
C60A C61A O62A C63A 153.0(12) . . . . ?
C61A O62A C63A O64A -1.6(11) . . . . ?
C61A O62A C63A C66A -172.2(10) . . . . ?
N70A C65A C66A C67A 0.0 . . . . ?
N70A C65A C66A C63A -180.0(12) . . . . ?
O64A C63A C66A C65A -46.0(14) . . . . ?
O62A C63A C66A C65A 123.9(11) . . . . ?
O64A C63A C66A C67A 134.0(12) . . . . ?
O62A C63A C66A C67A -56.1(14) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C63A C66A C67A C68A 180.0(12) . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A N70A 0.0 . . . . ?
C68A C69A N70A C65A 0.0 . . . . ?
C68A C69A N70A Zn1 -162.0(9) . . . 1_655 ?
C66A C65A N70A C69A 0.0 . . . . ?
C66A C65A N70A Zn1 164.6(7) . . . 1_655 ?
C7B C2B C3B C4B 0.0 . . . . ?
C7B C2B C3B C8B -177.6(9) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C8B C3B C4B C5B 177.2(10) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C29B 179.3(11) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C29B C5B C6B C7B -179.3(12) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C6B C7B C50B -178.8(11) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C2B C7B C50B 178.7(12) . . . . ?
C2B C3B C8B O9B 8.8(8) . . . . ?
C4B C3B C8B O9B -168.6(11) . . . . ?
C2B C3B C8B N10B -168.7(8) . . . . ?
C4B C3B C8B N10B 14.0(11) . . . . ?
O9B C8B N10B C11B 7.4(15) . . . . ?
C3B C8B N10B C11B -175.1(10) . . . . ?
C8B N10B C11B C12B -105.3(17) . . . . ?
C8B N10B C11B C19B 135.6(14) . . . . ?
N10B C11B C12B C13B 33(2) . . . . ?
C19B C11B C12B C13B 156.0(12) . . . . ?
N10B C11B C12B C17B -158.0(14) . . . . ?
C19B C11B C12B C17B -35.0(14) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C14B 168.1(18) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C12B 0.0 . . . . ?
C15B C16B C17B C18B 162.2(19) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C11B C12B C17B C16B -170.4(15) . . . . ?
C13B C12B C17B C18B -166.1(16) . . . . ?
C11B C12B C17B C18B 23.6(15) . . . . ?
C16B C17B C18B C19B -167.3(12) . . . . ?
C12B C17B C18B C19B -3.4(17) . . . . ?
C12B C11B C19B O20B -82.8(14) . . . . ?
N10B C11B C19B O20B 43.5(17) . . . . ?
C12B C11B C19B C18B 30.8(16) . . . . ?
N10B C11B C19B C18B 157.1(14) . . . . ?
C17B C18B C19B O20B 92.5(16) . . . . ?
C17B C18B C19B C11B -17.3(18) . . . . ?
C11B C19B O20B C21B -170.9(14) . . . . ?
C18B C19B O20B C21B 78.8(18) . . . . ?
C19B O20B C21B O22B -5(3) . . . . ?
C19B O20B C21B C24B 177.6(14) . . . . ?
N28B C23B C24B C25B 0.0 . . . . ?
N28B C23B C24B C21B 176.8(15) . . . . ?
O22B C21B C24B C23B -178.9(15) . . . . ?
O20B C21B C24B C23B -1(2) . . . . ?
O22B C21B C24B C25B -2(2) . . . . ?
O20B C21B C24B C25B 175.9(11) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C21B C24B C25B C26B -177.0(14) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B N28B 0.0 . . . . ?
C26B C27B N28B C23B 0.0 . . . . ?
C26B C27B N28B Zn2 -173.6(8) . . . . ?
C24B C23B N28B C27B 0.0 . . . . ?
C24B C23B N28B Zn2 174.2(8) . . . . ?
C6B C5B C29B O30B -146.2(14) . . . . ?
C4B C5B C29B O30B 34.5(19) . . . . ?
C6B C5B C29B N31B 31.8(18) . . . . ?
C4B C5B C29B N31B -147.5(11) . . . . ?
O30B C29B N31B C32B 9(3) . . . . ?
C5B C29B N31B C32B -168.8(12) . . . . ?
C29B N31B C32B C33B -123.0(14) . . . . ?
C29B N31B C32B C40B 120.7(16) . . . . ?
N31B C32B C33B C34B 27.2(16) . . . . ?
C40B C32B C33B C34B 154.2(9) . . . . ?
N31B C32B C33B C38B -151.5(9) . . . . ?
C40B C32B C33B C38B -24.6(10) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C35B -178.6(13) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C34B C35B C36B C37B 0.0 . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C33B 0.0 . . . . ?
C36B C37B C38B C39B -177.0(12) . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C32B C33B C38B C37B 179.0(9) . . . . ?
C34B C33B C38B C39B 177.3(11) . . . . ?
C32B C33B C38B C39B -3.7(11) . . . . ?
C37B C38B C39B C40B -153.3(9) . . . . ?
C33B C38B C39B C40B 29.6(13) . . . . ?
N31B C32B C40B O41B 42.6(18) . . . . ?
C33B C32B C40B O41B -77.3(13) . . . . ?
N31B C32B C40B C39B 165.8(13) . . . . ?
C33B C32B C40B C39B 45.8(14) . . . . ?
C38B C39B C40B O41B 76.7(14) . . . . ?
C38B C39B C40B C32B -43.1(13) . . . . ?
C32B C40B O41B C42B -154.5(12) . . . . ?
C39B C40B O41B C42B 88.1(15) . . . . ?
C40B O41B C42B O43B -12(3) . . . . ?
C40B O41B C42B C45B -175.1(11) . . . . ?
N49B C44B C45B C46B 0.0 . . . . ?
N49B C44B C45B C42B -171.2(11) . . . . ?
O43B C42B C45B C46B -167.7(13) . . . . ?
O41B C42B C45B C46B -0.7(14) . . . . ?
O43B C42B C45B C44B 3.4(19) . . . . ?
O41B C42B C45B C44B 170.4(8) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C42B C45B C46B C47B 170.9(11) . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B N49B 0.0 . . . . ?
C47B C48B N49B C44B 0.0 . . . . ?
C47B C48B N49B Zn3 -173.7(9) . . . . ?
C45B C44B N49B C48B 0.0 . . . . ?
C45B C44B N49B Zn3 174.6(7) . . . . ?
C6B C7B C50B O51B 35.2(18) . . . . ?
C2B C7B C50B O51B -143.6(12) . . . . ?
C6B C7B C50B N52B -152.8(13) . . . . ?
C2B C7B C50B N52B 28(2) . . . . ?
O51B C50B N52B C53B 1(2) . . . . ?
C7B C50B N52B C53B -171.6(16) . . . . ?
C50B N52B C53B C61B 93(2) . . . . ?
C50B N52B C53B C54B -139.4(17) . . . . ?
N52B C53B C54B C55B 42(2) . . . . ?
C61B C53B C54B C55B 171.6(12) . . . . ?
N52B C53B C54B C59B -146.0(14) . . . . ?
C61B C53B C54B C59B -16.6(17) . . . . ?
C59B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C56B 171.1(18) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B -172(2) . . . . ?
C57B C58B C59B C54B 0.0 . . . . ?
C55B C54B C59B C60B 174.4(17) . . . . ?
C53B C54B C59B C60B 1.7(16) . . . . ?
C55B C54B C59B C58B 0.0 . . . . ?
C53B C54B C59B C58B -172.7(14) . . . . ?
C58B C59B C60B C61B -173.1(14) . . . . ?
C54B C59B C60B C61B 14(2) . . . . ?
N52B C53B C61B O62B 50(2) . . . . ?
C54B C53B C61B O62B -78.8(16) . . . . ?
N52B C53B C61B C60B 148.0(18) . . . . ?
C54B C53B C61B C60B 19.2(17) . . . . ?
C59B C60B C61B O62B 71(2) . . . . ?
C59B C60B C61B C53B -22(2) . . . . ?
C53B C61B O62B C63B -108.5(17) . . . . ?
C60B C61B O62B C63B 162.6(17) . . . . ?
C61B O62B C63B O64B 13(3) . . . . ?
C61B O62B C63B C66B -162.3(19) . . . . ?
N70B C65B C66B C67B 0.0 . . . . ?
N70B C65B C66B C63B 169(2) . . . . ?
O64B C63B C66B C65B 22(3) . . . . ?
O62B C63B C66B C65B -161.9(15) . . . . ?
O64B C63B C66B C67B -170.3(18) . . . . ?
O62B C63B C66B C67B 6(3) . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C63B C66B C67B C68B -167(2) . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B N70B 0.0 . . . . ?
C68B C69B N70B C65B 0.0 . . . . ?
C68B C69B N70B Zn3 176.1(13) . . . 1_655 ?
C66B C65B N70B C69B 0.0 . . . . ?
C66B C65B N70B Zn3 -176.5(11) . . . 1_655 ?
