# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnNO32_1R2S
_database_code_depnum_ccdc_archive 'CCDC 2092951'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT341_ZnNO32_1R2S         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01934 Ang.  
RESPONSE: This low bond precision would be caused by deterioration based 
on partial structure deformation from initial structure.
;

_vrf_PLAT987_ZnNO32_1R2S         
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Both treatments carried out and did refine under resolved condition, 
however, still this warning was arosen. It seems to be related to deterioration 
by partial structure deformation and showed up multiple twin law as Alert G 
level.
;

# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H84 N18 O36 Zn3'
_chemical_formula_weight         2406.04

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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.
;

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'

_cell_length_a                   15.4575(9)
_cell_length_b                   15.4575(9)
_cell_length_c                   88.791(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18373(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9746
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      23.94

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             7416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.666
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6634
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100465
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_theta_min         2.523
_diffrn_reflns_theta_max         27.131
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.919
_reflns_number_total             23346
_reflns_number_gt                14187
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_max     0.767
_reflns_Friedel_fraction_full    0.851

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_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)
_chemical_absolute_configuration .
_refine_ls_number_reflns         23346
_refine_ls_number_parameters     1431
_refine_ls_number_restraints     2840
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3190
_refine_ls_wR_factor_gt          0.2900
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 ?

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

_refine_diff_density_max         1.876
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.113



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnNO32_1S2R
_database_code_depnum_ccdc_archive 'CCDC 2092950'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-11-06 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT341_ZnNO32_1S2R         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02079 Ang.  
RESPONSE: This low bond precision would be caused by deterioration based 
on partial structure deformation from initial structure.
;

# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H84 N18 O36 Zn3'
_chemical_formula_weight         2406.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0099 0.0055 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3131 1.2982 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   15.531(2)
_cell_length_b                   15.531(2)
_cell_length_c                   89.937(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18787(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    243(2)
_cell_measurement_reflns_used    234112
_cell_measurement_theta_min      0.384
_cell_measurement_theta_max      33.941

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             7416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.556
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      243(2)
_diffrn_radiation_wavelength     0.670
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141001
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -117
_diffrn_reflns_limit_l_max       117
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        23.703
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             28334
_reflns_number_gt                18508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_max     0.952
_reflns_Friedel_fraction_full    0.990

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(5)
_chemical_absolute_configuration .
_refine_ls_number_reflns         28334
_refine_ls_number_parameters     1574
_refine_ls_number_restraints     2954
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.1014
_refine_ls_wR_factor_ref         0.2997
_refine_ls_wR_factor_gt          0.2793
_refine_ls_goodness_of_fit_ref   1.742
_refine_ls_restrained_S_all      1.717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C59 C 0.3853(5) 0.6160(7) 0.44442(9) 0.091(3) Uani 1 1 d G U . . .
C64 C 0.4723(6) 0.6488(8) 0.45254(9) 0.095(3) Uani 1 1 d G U . . .
C63 C 0.5418(6) 0.7497(8) 0.45321(11) 0.117(4) Uani 1 1 d G U . . .
H63 H 0.600623 0.771828 0.458706 0.141 Uiso 1 1 calc R U . . .
C62 C 0.5242(8) 0.8178(7) 0.44576(14) 0.128(5) Uani 1 1 d G U . . .
H62 H 0.571157 0.886028 0.446215 0.154 Uiso 1 1 calc R U . . .
C61 C 0.4372(9) 0.7850(8) 0.43764(12) 0.135(5) Uani 1 1 d G U . . .
H61 H 0.425269 0.831118 0.432597 0.162 Uiso 1 1 calc R U . . .
C60 C 0.3677(6) 0.6842(9) 0.43696(10) 0.118(4) Uani 1 1 d G U . . .
H60 H 0.308843 0.662009 0.431470 0.142 Uiso 1 1 calc R U . . .
C27 C 0.9639(14) 0.8549(14) 0.43973(15) 0.161(6) Uani 1 1 d G U . . .
C28 C 0.9189(17) 0.9093(16) 0.43558(18) 0.219(9) Uani 1 1 d G U . . .
H28 H 0.915812 0.923407 0.425496 0.263 Uiso 1 1 calc R U . . .
C29 C 0.8784(19) 0.9428(18) 0.4463(2) 0.244(10) Uani 1 1 d G U . . .
H29 H 0.847906 0.979603 0.443543 0.293 Uiso 1 1 calc R U . . .
C30 C 0.8829(18) 0.9220(19) 0.4613(2) 0.239(9) Uani 1 1 d G U . . .
H30 H 0.855465 0.944641 0.468545 0.287 Uiso 1 1 calc R U . . .
C31 C 0.9279(15) 0.8676(17) 0.46541(15) 0.210(8) Uani 1 1 d G U . . .
H31 H 0.930928 0.853481 0.475501 0.252 Uiso 1 1 calc R U . . .
C32 C 0.9684(13) 0.8341(13) 0.45465(15) 0.148(5) Uani 1 1 d G U . . .
C11 C 1.6147(5) 1.2327(6) 0.53727(9) 0.090(3) Uani 1 1 d G U . . .
C12 C 1.6297(7) 1.3177(6) 0.54469(10) 0.122(5) Uani 1 1 d G U . . .
H12 H 1.687735 1.355105 0.550332 0.146 Uiso 1 1 calc R U . . .
C13 C 1.5589(9) 1.3473(7) 0.54376(12) 0.136(5) Uani 1 1 d G U . . .
H13 H 1.569070 1.404694 0.548774 0.163 Uiso 1 1 calc R U . . .
C14 C 1.4731(8) 1.2919(8) 0.53541(13) 0.123(4) Uani 1 1 d G U . . .
H14 H 1.425268 1.311899 0.534786 0.148 Uiso 1 1 calc R U . . .
C15 C 1.4581(6) 1.2070(7) 0.52800(11) 0.113(4) Uani 1 1 d G U . . .
H15 H 1.400132 1.169515 0.522357 0.136 Uiso 1 1 calc R U . . .
C16 C 1.5289(6) 1.1774(5) 0.52893(9) 0.090(3) Uani 1 1 d G U . . .
C84 C 1.1528(13) 1.0354(10) 0.52000(19) 0.199(9) Uani 1 1 d G U . . .
H84 H 1.190999 1.082643 0.512721 0.239 Uiso 1 1 calc R U . . .
C83 C 1.1540(14) 1.0653(8) 0.5346(2) 0.214(10) Uani 1 1 d G U . . .
H83 H 1.193110 1.132734 0.537203 0.257 Uiso 1 1 calc R U . . .
C82 C 1.0976(13) 0.9955(10) 0.54538(17) 0.191(8) Uani 1 1 d G U . . .
H82 H 1.098401 1.015718 0.555254 0.230 Uiso 1 1 calc R U . . .
C81 C 1.0398(11) 0.8958(9) 0.54154(14) 0.146(5) Uani 1 1 d G U . . .
C86 C 1.0385(11) 0.8659(8) 0.52694(15) 0.131(5) Uani 1 1 d G U . . .
C85 C 1.0950(12) 0.9357(11) 0.51617(14) 0.182(8) Uani 1 1 d G U . . .
H85 H 1.094178 0.915532 0.506290 0.219 Uiso 1 1 calc R U . . .
C22 C 1.4462(8) 0.8737(7) 0.56295(11) 0.071(2) Uani 1 1 d . U . . .
H22 H 1.417624 0.901216 0.556737 0.085 Uiso 1 1 calc R U . . .
C23 C 1.1012(6) 0.7344(6) 0.47574(9) 0.0543(17) Uani 1 1 d . U . . .
C98 C 1.1226(8) 0.4708(11) 0.41819(13) 0.087(3) Uani 1 1 d . U . . .
H98 H 1.160714 0.442357 0.415161 0.105 Uiso 1 1 calc R U . . .
C99 C 1.1332(10) 0.5564(14) 0.41091(13) 0.110(5) Uani 1 1 d . U . . .
H99 H 1.180393 0.585944 0.403264 0.132 Uiso 1 1 calc R U . . .
C100 C 1.0780(9) 0.5950(12) 0.41468(13) 0.099(4) Uani 1 1 d . U . . .
H100 H 1.084374 0.649901 0.409336 0.119 Uiso 1 1 calc R U . . .
C101 C 1.0088(8) 0.5561(9) 0.42666(12) 0.078(3) Uani 1 1 d . U . . .
H101 H 0.971356 0.585624 0.429597 0.094 Uiso 1 1 calc R U . . .
C102 C 0.9991(7) 0.4705(8) 0.43394(10) 0.066(2) Uani 1 1 d . U . . .
C103 C 1.0999(10) 0.4058(15) 0.47276(14) 0.144(6) Uani 1 1 d D U . . .
C104 C 1.1848(7) 0.4981(15) 0.48022(13) 0.129(5) Uani 1 1 d D U . . .
C105 C 1.2352(10) 0.5931(15) 0.47502(16) 0.112(4) Uani 1 1 d . U . . .
H105 H 1.208002 0.613478 0.467390 0.134 Uiso 1 1 calc R U . . .
C106 C 1.3287(11) 0.6608(16) 0.48117(19) 0.120(4) Uani 1 1 d . U . . .
H106 H 1.363067 0.727303 0.477981 0.144 Uiso 1 1 calc R U . . .
C107 C 1.3682(10) 0.6286(17) 0.49171(15) 0.114(5) Uani 1 1 d . U . . .
H107 H 1.432212 0.672714 0.495360 0.136 Uiso 1 1 calc R U . . .
C108 C 1.2294(10) 0.474(2) 0.49175(16) 0.168(7) Uani 1 1 d . U . . .
H108 H 1.193938 0.410271 0.495980 0.202 Uiso 1 1 calc R U . . .
C97 C 1.0571(7) 0.4302(10) 0.42956(11) 0.076(3) Uani 1 1 d . U . . .
C96 C 1.0382(8) 0.3473(10) 0.43961(12) 0.080(3) Uani 1 1 d . U . . .
H96A H 1.100277 0.349390 0.442329 0.096 Uiso 1 1 calc R U . . .
H96B H 0.993183 0.282979 0.435008 0.096 Uiso 1 1 calc R U . . .
C95 C 0.9913(8) 0.3651(9) 0.45279(10) 0.071(2) Uani 1 1 d . U . . .
H95 H 0.948965 0.303933 0.458578 0.085 Uiso 1 1 calc R U . . .
C94 C 0.9324(6) 0.4136(8) 0.44624(9) 0.0603(19) Uani 1 1 d . U . . .
H94 H 0.870137 0.359924 0.441859 0.072 Uiso 1 1 calc R U . . .
C93 C 0.8110(6) 0.4431(6) 0.45863(8) 0.0505(17) Uani 1 1 d . U . . .
C92 C 0.6419(17) 0.716(2) 0.5368(3) 0.180(7) Uani 1 1 d . U . . .
H92 H 0.690839 0.765028 0.542932 0.216 Uiso 1 1 calc R U . . .
C91 C 0.5521(18) 0.717(2) 0.5332(3) 0.195(8) Uani 1 1 d . U . . .
H91 H 0.544671 0.771551 0.535855 0.233 Uiso 1 1 calc R U . . .
C90 C 0.4808(14) 0.640(2) 0.5262(2) 0.171(7) Uani 1 1 d . U . . .
H90 H 0.420642 0.639604 0.524737 0.205 Uiso 1 1 calc R U . . .
C89 C 0.5769(11) 0.5768(18) 0.52322(14) 0.134(5) Uani 1 1 d . U . . .
H89 H 0.587805 0.530312 0.518106 0.161 Uiso 1 1 calc R U . . .
Zn1 Zn 1.23846(10) 0.76240(10) 0.57434(2) 0.0754(3) Uani 1 1 d . . . . .
N1 N 1.4384(7) 1.0073(7) 0.51823(9) 0.089(3) Uani 1 1 d . U . . .
H1 H 1.404826 0.969833 0.525686 0.106 Uiso 1 1 calc R U . . .
O1 O 1.4373(9) 1.0306(7) 0.49388(10) 0.152(6) Uani 1 1 d . U . . .
C1 C 1.3089(7) 0.8796(8) 0.50352(10) 0.078(3) Uani 1 1 d . U . . .
Zn2 Zn 0.61988(13) 0.0817(2) 0.47273(2) 0.1584(12) Uani 1 1 d . U . . .
O2 O 1.5537(5) 1.0113(5) 0.54197(7) 0.0708(17) Uani 1 1 d . U . . .
C2 C 1.2903(7) 0.8036(7) 0.51351(10) 0.067(2) Uani 1 1 d . U . . .
H2 H 1.334202 0.815772 0.521466 0.080 Uiso 1 1 calc R U . . .
N2 N 1.3891(6) 0.8083(6) 0.57303(9) 0.0659(17) Uani 1 1 d . U . . .
O3 O 1.6908(6) 1.0038(9) 0.54725(11) 0.116(3) Uani 1 1 d . U . . .
C3 C 1.2077(6) 0.7107(6) 0.51178(9) 0.0556(18) Uani 1 1 d . U . . .
Zn3 Zn 0.38047(14) 0.4629(3) 0.50918(2) 0.1622(12) Uani 1 1 d . U . . .
N3 N 1.0795(6) 0.8001(6) 0.47003(10) 0.074(2) Uani 1 1 d . U . . .
H3 H 1.100089 0.856414 0.474592 0.089 Uiso 1 1 calc R U . . .
C4 C 1.1453(6) 0.6884(6) 0.49939(8) 0.0486(16) Uani 1 1 d . U . . .
H4 H 1.091208 0.623865 0.498020 0.058 Uiso 1 1 calc R U . . .
O4 O 1.0654(4) 0.6508(4) 0.47079(7) 0.0588(14) Uani 1 1 d . U . . .
C5 C 1.1651(6) 0.7647(6) 0.48891(9) 0.0533(17) Uani 1 1 d . U . . .
O5 O 1.1781(7) 0.8993(8) 0.44407(10) 0.111(3) Uani 1 1 d . U . . .
N5 N 1.0944(5) 0.5608(5) 0.52505(7) 0.0525(15) Uani 1 1 d . U . . .
H5 H 1.048259 0.562344 0.519760 0.063 Uiso 1 1 calc R U . . .
O6 O 1.2518(7) 0.8141(9) 0.45128(13) 0.116(3) Uani 1 1 d . U . . .
N6 N 0.6810(9) 0.2186(12) 0.48463(11) 0.128(5) Uani 1 1 d . U . . .
C6 C 1.2457(7) 0.8589(6) 0.49116(10) 0.062(2) Uani 1 1 d . U . . .
H6 H 1.258376 0.909861 0.484357 0.074 Uiso 1 1 calc R U . . .
C7 C 1.4047(8) 0.9802(9) 0.50500(13) 0.097(4) Uani 1 1 d . U . . .
O7 O 1.2592(5) 0.6346(5) 0.52997(7) 0.0702(17) Uani 1 1 d . U . . .
N7 N 0.5602(7) 0.5671(9) 0.46340(10) 0.090(3) Uani 1 1 d . U . . .
H7 H 0.591507 0.559025 0.455992 0.108 Uiso 1 1 calc R U . . .
C8 C 1.5329(7) 1.1006(9) 0.52116(11) 0.087(3) Uani 1 1 d . U . . .
H8 H 1.563028 1.128142 0.511357 0.105 Uiso 1 1 calc R U . . .
N8 N 0.6117(6) 0.4191(6) 0.40872(10) 0.0701(19) Uani 1 1 d . U . . .
O8 O 0.9291(6) 0.3700(5) 0.52019(8) 0.081(2) Uani 1 1 d . U . . .
C9 C 1.6104(7) 1.0863(9) 0.53004(11) 0.082(3) Uani 1 1 d . U . . .
H9 H 1.647378 1.064464 0.523559 0.098 Uiso 1 1 calc R U . . .
N9 N 0.9215(6) 0.7200(6) 0.51194(10) 0.075(2) Uani 1 1 d . U . . .
H9A H 0.900747 0.755532 0.507336 0.089 Uiso 1 1 calc R U . . .
O9 O 0.9775(8) 0.3758(12) 0.49894(11) 0.143(5) Uani 1 1 d . U . . .
C10 C 1.6773(8) 1.1864(10) 0.53673(12) 0.098(4) Uani 1 1 d . U . . .
H10A H 1.698815 1.180178 0.546718 0.118 Uiso 1 1 calc R U . . .
H10B H 1.736132 1.225236 0.530503 0.118 Uiso 1 1 calc R U . . .
O10 O 0.5665(9) 0.5983(12) 0.48775(10) 0.142(5) Uani 1 1 d . U . . .
N10 N 0.4865(9) 0.5659(16) 0.52133(13) 0.141(4) Uani 1 1 d . U . . .
O11 O 0.4463(5) 0.4590(6) 0.43989(7) 0.0760(18) Uani 1 1 d . U . . .
N11 N 0.9061(5) 0.4660(6) 0.45668(8) 0.0567(16) Uani 1 1 d . U . . .
H11 H 0.952631 0.513683 0.461913 0.068 Uiso 1 1 calc R U . . .
O12 O 0.3067(7) 0.3115(8) 0.43435(11) 0.116(3) Uani 1 1 d . U . . .
O13 O 0.9346(4) 0.5841(4) 0.51109(7) 0.0580(13) Uani 1 1 d . U . . .
O14 O 0.8234(7) 0.7248(9) 0.53754(11) 0.117(3) Uani 1 1 d . U . . .
O15 O 0.7471(6) 0.5608(9) 0.53008(11) 0.104(3) Uani 1 1 d . U . . .
C17 C 1.6051(8) 0.9803(10) 0.54949(12) 0.081(3) Uani 1 1 d . U . . .
O17 O 1.0725(6) 0.4430(6) 0.46157(8) 0.0780(19) Uani 1 1 d . U . . .
O16 O 0.7398(5) 0.3750(6) 0.45208(8) 0.0754(18) Uani 1 1 d . U . . .
C18 C 1.5428(7) 0.9032(8) 0.56103(10) 0.068(2) Uani 1 1 d . U . . .
O18 O 1.0702(10) 0.3008(10) 0.47373(14) 0.141(4) Uani 1 1 d . U . . .
N19 N 1.3193(8) 0.5368(16) 0.49705(11) 0.129(5) Uani 1 1 d . U . . .
C19 C 1.5841(9) 0.8624(10) 0.57040(12) 0.084(3) Uani 1 1 d . U . . .
H19 H 1.651228 0.880386 0.569324 0.100 Uiso 1 1 calc R U . . .
C20 C 1.5297(9) 0.7989(10) 0.58071(13) 0.083(3) Uani 1 1 d . U . . .
H20 H 1.557665 0.772253 0.587226 0.099 Uiso 1 1 calc R U . . .
C21 C 1.4320(10) 0.7720(8) 0.58188(11) 0.078(3) Uani 1 1 d . U . . .
H21 H 1.393214 0.725892 0.589249 0.093 Uiso 1 1 calc R U . . .
C24 C 1.0205(8) 0.7803(10) 0.45596(13) 0.083(3) Uani 1 1 d . U . . .
H24 H 0.971190 0.708440 0.455550 0.100 Uiso 1 1 calc R U . . .
C25 C 1.0861(9) 0.8080(11) 0.44166(15) 0.103(4) Uani 1 1 d . U . . .
H25 H 1.097111 0.753340 0.438402 0.123 Uiso 1 1 calc R U . . .
C26 C 1.0254(14) 0.8270(14) 0.4309(2) 0.134(5) Uani 1 1 d . U . . .
H26A H 1.068216 0.880950 0.424067 0.161 Uiso 1 1 calc R U . . .
H26B H 0.983421 0.767177 0.424996 0.161 Uiso 1 1 calc R U . . .
C33 C 1.2562(10) 0.8874(14) 0.44879(16) 0.112(5) Uani 1 1 d . U . . .
C35 C 1.4237(7) 0.9930(7) 0.45816(10) 0.139(6) Uani 1 1 d G U . . .
H35 H 1.418628 0.933176 0.461423 0.167 Uiso 1 1 calc R U . . .
C34 C 1.3438(6) 0.9919(7) 0.45099(11) 0.145(7) Uani 1 1 d G U . . .
C38 C 1.3513(7) 1.0804(9) 0.44617(14) 0.193(10) Uani 1 1 d G U . . .
H38 H 1.297308 1.079699 0.441317 0.232 Uiso 1 1 calc R U . . .
C37 C 1.4386(9) 1.1700(7) 0.44852(16) 0.232(11) Uani 1 1 d G U . . .
H37 H 1.443589 1.229898 0.445255 0.278 Uiso 1 1 calc R U . . .
C36 C 1.5184(8) 1.1711(7) 0.45569(14) 0.201(11) Uani 1 1 d G U . . .
H36 H 1.577390 1.231738 0.457277 0.241 Uiso 1 1 calc R U . . .
N4 N 1.5109(6) 1.0826(8) 0.46051(11) 0.158(7) Uani 1 1 d G U . . .
C39 C 1.1907(6) 0.6337(6) 0.52339(9) 0.0541(18) Uani 1 1 d . U . . .
C40 C 1.0674(7) 0.4798(6) 0.53563(9) 0.0594(19) Uani 1 1 d . U . . .
H40 H 1.129809 0.489071 0.540078 0.071 Uiso 1 1 calc R U . . .
C41 C 1.0128(9) 0.3754(7) 0.52869(11) 0.077(3) Uani 1 1 d . U . . .
H41 H 1.055701 0.356598 0.523055 0.092 Uiso 1 1 calc R U . . .
C43 C 0.9414(7) 0.3745(7) 0.55215(11) 0.073(2) Uani 1 1 d . U . . .
C42 C 0.9614(9) 0.3099(8) 0.54273(12) 0.083(3) Uani 1 1 d . U . . .
H42A H 0.899596 0.249477 0.540029 0.099 Uiso 1 1 calc R U . . .
H42B H 1.005611 0.291096 0.547749 0.099 Uiso 1 1 calc R U . . .
C44 C 0.8775(8) 0.3522(11) 0.56412(13) 0.092(3) Uani 1 1 d . U . . .
H44 H 0.841223 0.286077 0.567451 0.110 Uiso 1 1 calc R U . . .
C45 C 0.8661(10) 0.4191(14) 0.57084(13) 0.113(5) Uani 1 1 d . U . . .
H45 H 0.819460 0.399857 0.578595 0.135 Uiso 1 1 calc R U . . .
C46 C 0.9208(9) 0.5192(12) 0.56694(15) 0.098(4) Uani 1 1 d . U . . .
H46 H 0.912313 0.567701 0.571901 0.118 Uiso 1 1 calc R U . . .
C48 C 1.0007(6) 0.4739(7) 0.54819(9) 0.065(2) Uani 1 1 d . U . . .
C47 C 0.9903(8) 0.5446(9) 0.55510(11) 0.076(3) Uani 1 1 d . U . . .
H47 H 1.028973 0.611337 0.552112 0.092 Uiso 1 1 calc R U . . .
C49 C 0.9124(10) 0.3653(16) 0.50693(18) 0.134(6) Uani 1 1 d . U . . .
C55 C 0.5970(9) 0.5797(12) 0.47725(12) 0.092(3) Uani 1 1 d . U . . .
C54 C 0.7633(10) 0.3579(10) 0.50656(14) 0.104(4) Uani 1 1 d . U . . .
H54 H 0.789276 0.401611 0.514689 0.124 Uiso 1 1 calc R U . . .
C53 C 0.6696(10) 0.3354(10) 0.50046(17) 0.113(4) Uani 1 1 d . U . . .
H53 H 0.635720 0.368427 0.503480 0.136 Uiso 1 1 calc R U . . .
C52 C 0.6320(11) 0.2612(13) 0.48974(16) 0.122(6) Uani 1 1 d . U . . .
H52 H 0.568238 0.240351 0.485924 0.146 Uiso 1 1 calc R U . . .
C51 C 0.7720(11) 0.2396(18) 0.49063(15) 0.161(7) Uani 1 1 d . U . . .
H51B H 0.804541 0.204459 0.488010 0.194 Uiso 1 1 calc R U . . .
C50 C 0.8118(9) 0.3199(17) 0.50121(13) 0.141(6) Uani 1 1 d . U . . .
C56 C 0.4674(8) 0.5671(12) 0.46088(11) 0.087(3) Uani 1 1 d . U . . .
H56 H 0.437348 0.564985 0.470682 0.105 Uiso 1 1 calc R U . . .
C57 C 0.3918(7) 0.4748(11) 0.45183(12) 0.084(3) Uani 1 1 d . U . . .
H57 H 0.354149 0.415133 0.458133 0.100 Uiso 1 1 calc R U . . .
C58 C 0.3242(8) 0.5121(13) 0.44487(13) 0.096(3) Uani 1 1 d . U . . .
H58A H 0.302652 0.484971 0.434849 0.115 Uiso 1 1 calc R U . . .
H58B H 0.265368 0.492940 0.451047 0.115 Uiso 1 1 calc R U . . .
C65 C 0.3962(9) 0.3743(11) 0.43255(13) 0.087(3) Uani 1 1 d . U . . .
C66 C 0.4548(7) 0.3584(8) 0.42074(12) 0.071(2) Uani 1 1 d . U . . .
C70 C 0.5538(7) 0.4281(8) 0.41912(11) 0.066(2) Uani 1 1 d . U . . .
H70 H 0.582197 0.483653 0.425455 0.079 Uiso 1 1 calc R U . . .
C69 C 0.5672(9) 0.3390(8) 0.39977(11) 0.074(2) Uani 1 1 d . U . . .
H69 H 0.605787 0.331739 0.392353 0.089 Uiso 1 1 calc R U . . .
C68 C 0.4712(10) 0.2691(9) 0.40082(13) 0.087(3) Uani 1 1 d . U . . .
H68 H 0.443477 0.214206 0.394340 0.104 Uiso 1 1 calc R U . . .
C67 C 0.4131(8) 0.2793(10) 0.41172(12) 0.081(3) Uani 1 1 d . U . . .
H67 H 0.345489 0.231234 0.412731 0.097 Uiso 1 1 calc R U . . .
C71 C 0.7534(7) 0.6118(8) 0.49053(11) 0.066(2) Uani 1 1 d . U . . .
H71 H 0.741702 0.650980 0.497290 0.080 Uiso 1 1 calc R U . . .
C72 C 0.6895(7) 0.5680(10) 0.47846(11) 0.074(3) Uani 1 1 d . U . . .
C73 C 0.7122(6) 0.5126(8) 0.46819(10) 0.064(2) Uani 1 1 d . U . . .
H73 H 0.669760 0.482018 0.460044 0.076 Uiso 1 1 calc R U . . .
C74 C 0.7919(6) 0.5030(7) 0.46986(9) 0.0571(19) Uani 1 1 d . U . . .
C75 C 0.8531(6) 0.5409(6) 0.48257(8) 0.0498(16) Uani 1 1 d . U . . .
H75 H 0.905426 0.528207 0.484229 0.060 Uiso 1 1 calc R U . . .
C76 C 0.8338(6) 0.5978(7) 0.49258(10) 0.0582(19) Uani 1 1 d . U . . .
C77 C 0.8994(6) 0.6332(6) 0.50605(9) 0.0539(17) Uani 1 1 d . U . . .
C78 C 0.9776(9) 0.7598(9) 0.52546(14) 0.089(3) Uani 1 1 d . U . . .
H78 H 1.025101 0.734828 0.525642 0.106 Uiso 1 1 calc R U . . .
C79 C 0.9171(9) 0.7204(13) 0.54004(15) 0.102(4) Uani 1 1 d . U . . .
H79 H 0.905172 0.654090 0.543102 0.123 Uiso 1 1 calc R U . . .
C80 C 0.9770(13) 0.8027(14) 0.55125(19) 0.125(5) Uani 1 1 d . U . . .
H80A H 1.019810 0.786617 0.557231 0.150 Uiso 1 1 calc R U . . .
H80B H 0.932948 0.812996 0.557897 0.150 Uiso 1 1 calc R U . . .
C88 C 0.6534(11) 0.6429(18) 0.53116(16) 0.140(5) Uani 1 1 d D U . . .
C87 C 0.7396(10) 0.6317(16) 0.53342(17) 0.119(5) Uani 1 1 d D U . . .
N13 N 1.1250(8) 0.7523(8) 0.59546(13) 0.092(3) Uani 1 1 d . U . . .
O19 O 1.0874(6) 0.7338(7) 0.58301(10) 0.093(2) Uani 1 1 d . U . . .
O20 O 1.2187(7) 0.7868(7) 0.59659(9) 0.093(2) Uani 1 1 d . U . . .
O21 O 1.0763(9) 0.7428(10) 0.60677(12) 0.130(4) Uani 1 1 d . U . . .
N14 N 1.2468(8) 0.8733(8) 0.55323(11) 0.091(3) Uani 1 1 d . U . . .
O22 O 1.2145(6) 0.7828(7) 0.55204(9) 0.087(2) Uani 1 1 d . U . . .
O23 O 1.2620(6) 0.9118(6) 0.56561(9) 0.0835(19) Uani 1 1 d . U . . .
O24 O 1.2565(12) 0.9233(9) 0.54177(13) 0.147(5) Uani 1 1 d . U . . .
N15 N 0.758(2) 0.117(2) 0.4513(3) 0.108(6) Uani 0.65(2) 1 d . U P A 1
O81 O 0.801(2) 0.109(2) 0.4418(3) 0.131(7) Uani 0.65(2) 1 d . U P A 1
O82 O 0.7437(17) 0.1765(17) 0.4504(2) 0.125(6) Uani 0.65(2) 1 d . U P A 1
O83 O 0.7204(18) 0.0512(17) 0.4621(2) 0.130(6) Uani 0.65(2) 1 d . U P A 1
N1A N 0.763(3) 0.115(3) 0.4517(3) 0.123(11) Uani 0.35(2) 1 d D U P A 2
O1A O 0.763(3) 0.114(3) 0.4655(3) 0.144(9) Uani 0.35(2) 1 d D U P A 2
O2A O 0.687(3) 0.099(4) 0.4449(4) 0.167(13) Uani 0.35(2) 1 d D U P A 2
O3A O 0.839(3) 0.133(5) 0.4448(5) 0.148(14) Uani 0.35(2) 1 d D U P A 2
N18 N 0.432(3) 0.403(3) 0.4938(4) 0.120(7) Uani 0.29(2) 1 d D U P B 3
O25 O 0.445(4) 0.390(5) 0.5070(4) 0.128(7) Uani 0.29(2) 1 d D U P B 3
O26 O 0.366(4) 0.409(4) 0.4868(6) 0.119(9) Uani 0.29(2) 1 d D U P B 3
O27 O 0.492(4) 0.377(4) 0.4902(5) 0.129(7) Uani 0.29(2) 1 d D U P B 3
N1B N 0.4295(18) 0.356(2) 0.4899(2) 0.130(6) Uani 0.71(2) 1 d . U P B 4
O1B O 0.359(2) 0.360(3) 0.4864(3) 0.164(9) Uani 0.71(2) 1 d . U P B 4
O2B O 0.4626(18) 0.313(2) 0.4821(3) 0.176(9) Uani 0.71(2) 1 d . U P B 4
O3B O 0.4641(15) 0.3777(17) 0.5020(2) 0.120(5) Uani 0.71(2) 1 d . U P B 4
N17 N 0.265(4) 0.385(3) 0.5316(4) 0.127(8) Uani 0.36(2) 1 d D U P B 3
O29 O 0.337(4) 0.465(3) 0.5359(4) 0.167(15) Uani 0.36(2) 1 d D U P B 3
O28 O 0.244(2) 0.378(3) 0.5180(3) 0.123(7) Uani 0.36(2) 1 d D U P B 3
O30 O 0.204(3) 0.320(2) 0.5401(4) 0.096(8) Uani 0.36(2) 1 d D U P B 3
N1C N 0.2361(15) 0.3511(12) 0.53029(18) 0.090(4) Uani 0.64(2) 1 d D U P B 4
O1C O 0.2643(19) 0.4419(13) 0.5302(3) 0.132(7) Uani 0.64(2) 1 d D U P B 4
O2C O 0.2727(18) 0.3311(19) 0.5195(2) 0.145(7) Uani 0.64(2) 1 d D U P B 4
O3C O 0.164(2) 0.2827(19) 0.5363(3) 0.133(9) Uani 0.64(2) 1 d D U P B 4
N16 N 0.561(4) -0.036(5) 0.4899(6) 0.124(9) Uani 0.34(3) 1 d . U P A 1
O78 O 0.525(3) -0.026(5) 0.4759(4) 0.139(10) Uani 0.34(3) 1 d . U P A 1
O79 O 0.626(5) 0.041(5) 0.4956(6) 0.134(12) Uani 0.34(3) 1 d . U P A 1
O80 O 0.514(4) -0.115(4) 0.4976(6) 0.149(13) Uani 0.34(3) 1 d . U P A 1
N1D N 0.574(3) -0.086(3) 0.4915(3) 0.146(9) Uani 0.66(3) 1 d . U P A 2
O1D O 0.5406(16) -0.0781(19) 0.4790(2) 0.129(7) Uani 0.66(3) 1 d . U P A 2
O2D O 0.644(2) 0.004(3) 0.4964(4) 0.154(12) Uani 0.66(3) 1 d . U P A 2
O3D O 0.537(2) -0.159(3) 0.5002(3) 0.177(11) Uani 0.66(3) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C59 C58 1.405(19) . ?
C64 C63 1.3900 . ?
C64 C56 1.442(17) . ?
C63 C62 1.3900 . ?
C63 H63 0.9400 . ?
C62 C61 1.3900 . ?
C62 H62 0.9400 . ?
C61 C60 1.3900 . ?
C61 H61 0.9400 . ?
C60 H60 0.9400 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C27 C26 1.47(3) . ?
C28 C29 1.3900 . ?
C28 H28 0.9400 . ?
C29 C30 1.3900 . ?
C29 H29 0.9400 . ?
C30 C31 1.3900 . ?
C30 H30 0.9400 . ?
C31 C32 1.3900 . ?
C31 H31 0.9400 . ?
C32 C24 1.429(16) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C10 1.471(19) . ?
C12 C13 1.3900 . ?
C12 H12 0.9400 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 H14 0.9400 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 C8 1.409(16) . ?
C84 C85 1.3900 . ?
C84 C83 1.3900 . ?
C84 H84 0.9400 . ?
C83 C82 1.3900 . ?
C83 H83 0.9400 . ?
C82 C81 1.3900 . ?
C82 H82 0.9400 . ?
C81 C86 1.3900 . ?
C81 C80 1.55(3) . ?
C86 C85 1.3900 . ?
C86 C78 1.439(16) . ?
C85 H85 0.9400 . ?
C22 N2 1.319(12) . ?
C22 C18 1.342(15) . ?
C22 H22 0.9400 . ?
C23 O4 1.213(10) . ?
C23 N3 1.328(12) . ?
C23 C5 1.464(12) . ?
C98 C97 1.354(16) . ?
C98 C99 1.42(2) . ?
C98 H98 0.9400 . ?
C99 C100 1.31(2) . ?
C99 H99 0.9400 . ?
C100 C101 1.426(17) . ?
C100 H100 0.9400 . ?
C101 C102 1.421(17) . ?
C101 H101 0.9400 . ?
C102 C97 1.387(14) . ?
C102 C94 1.470(14) . ?
C103 O17 1.332(18) . ?
C103 O18 1.46(2) . ?
C103 C104 1.534(13) . ?
C104 C105 1.36(3) . ?
C104 C108 1.40(2) . ?
C105 C106 1.41(2) . ?
C105 H105 0.9400 . ?
C106 C107 1.35(2) . ?
C106 H106 0.9400 . ?
C107 N19 1.33(3) . ?
C107 H107 0.9400 . ?
C108 N19 1.33(2) . ?
C108 H108 0.9400 . ?
C97 C96 1.477(18) . ?
C96 C95 1.487(13) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C95 O17 1.467(14) . ?
C95 C94 1.563(13) . ?
C95 H95 0.9900 . ?
C94 N11 1.428(11) . ?
C94 H94 0.9900 . ?
C93 O16 1.232(11) . ?
C93 N11 1.348(10) . ?
C93 C74 1.500(11) . ?
C92 C88 1.33(3) . ?
C92 C91 1.44(3) . ?
C92 H92 0.9400 . ?
C91 C90 1.31(3) . ?
C91 H91 0.9400 . ?
C90 N10 1.28(3) . ?
C90 H90 0.9400 . ?
C89 C88 1.33(2) . ?
C89 N10 1.338(17) . ?
C89 H89 0.9400 . ?
Zn1 N2 2.080(8) . ?
Zn1 N8 2.080(8) 6_655 ?
Zn1 O20 2.088(8) . ?
Zn1 O22 2.092(8) . ?
Zn1 O19 2.295(9) . ?
Zn1 O23 2.298(8) . ?
Zn1 N14 2.522(10) . ?
N1 C7 1.283(14) . ?
N1 C8 1.482(12) . ?
N1 H1 0.8700 . ?
O1 C7 1.214(14) . ?
C1 C2 1.393(14) . ?
C1 C6 1.410(13) . ?
C1 C7 1.532(13) . ?
Zn2 O78 1.61(5) . ?
Zn2 N4 2.02(7) 1_445 ?
Zn2 O83 2.07(2) . ?
Zn2 O1A 2.13(4) . ?
Zn2 N6 2.133(16) . ?
Zn2 O79 2.17(5) . ?
Zn2 N16 2.20(6) . ?
Zn2 O1D 2.22(3) . ?
O2 C17 1.308(15) . ?
O2 C9 1.502(11) . ?
C2 C3 1.379(13) . ?
C2 H2 0.9400 . ?
N2 C21 1.331(14) . ?
O3 C17 1.210(14) . ?
C3 C4 1.401(12) . ?
C3 C39 1.508(12) . ?
Zn3 O25 1.85(6) . ?
Zn3 N10 1.957(16) . ?
Zn3 O28 2.02(3) . ?
Zn3 N18 2.04(4) . ?
Zn3 O2C 2.10(2) . ?
Zn3 N19 2.120(16) 1_455 ?
Zn3 O26 2.15(5) . ?
Zn3 O3B 2.36(2) . ?
N3 C24 1.501(13) . ?
N3 H3 0.8700 . ?
C4 C5 1.423(11) . ?
C4 H4 0.9400 . ?
C5 C6 1.384(12) . ?
O5 C33 1.38(2) . ?
O5 C25 1.440(16) . ?
N5 C39 1.360(11) . ?
N5 C40 1.461(11) . ?
N5 H5 0.8700 . ?
O6 C33 1.13(2) . ?
N6 C52 1.32(3) . ?
N6 C51 1.39(2) . ?
C6 H6 0.9400 . ?
O7 C39 1.211(11) . ?
N7 C55 1.343(14) . ?
N7 C56 1.460(12) . ?
N7 H7 0.8700 . ?
C8 C9 1.550(18) . ?
C8 H8 0.9900 . ?
N8 C69 1.347(14) . ?
N8 C70 1.351(12) . ?
O8 C49 1.215(18) . ?
O8 C41 1.474(15) . ?
C9 C10 1.499(18) . ?
C9 H9 0.9900 . ?
N9 C77 1.325(12) . ?
N9 C78 1.443(14) . ?
N9 H9A 0.8700 . ?
O9 C49 1.184(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
O10 C55 1.157(13) . ?
O11 C65 1.323(16) . ?
O11 C57 1.462(12) . ?
N11 H11 0.8700 . ?
O12 C65 1.246(15) . ?
O13 C77 1.225(10) . ?
O14 C87 1.43(2) . ?
O14 C79 1.507(15) . ?
O15 C87 1.20(2) . ?
C17 C18 1.512(16) . ?
C18 C19 1.389(17) . ?
C19 C20 1.309(17) . ?
C19 H19 0.9400 . ?
C20 C21 1.362(18) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C24 C25 1.56(2) . ?
C24 H24 0.9900 . ?
C25 C26 1.48(2) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C33 C34 1.522(18) . ?
C35 C34 1.3900 . ?
C35 N4 1.3900 . ?
C35 H35 0.9400 . ?
C34 C38 1.3900 . ?
C38 C37 1.3900 . ?
C38 H38 0.9400 . ?
C37 C36 1.3900 . ?
C37 H37 0.9400 . ?
C36 N4 1.3900 . ?
C36 H36 0.9400 . ?
C40 C48 1.503(14) . ?
C40 C41 1.538(14) . ?
C40 H40 0.9900 . ?
C41 C42 1.567(14) . ?
C41 H41 0.9900 . ?
C43 C44 1.386(17) . ?
C43 C48 1.392(14) . ?
C43 C42 1.460(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C44 C45 1.29(2) . ?
C44 H44 0.9400 . ?
C45 C46 1.39(2) . ?
C45 H45 0.9400 . ?
C46 C47 1.424(17) . ?
C46 H46 0.9400 . ?
C48 C47 1.341(16) . ?
C47 H47 0.9400 . ?
C49 C50 1.45(2) . ?
C55 C72 1.539(13) . ?
C54 C50 1.26(3) . ?
C54 C53 1.43(2) . ?
C54 H54 0.9400 . ?
C53 C52 1.39(3) . ?
C53 H53 0.9400 . ?
C52 H52 0.9400 . ?
C51 C50 1.44(3) . ?
C51 H51B 0.9400 . ?
C56 C57 1.553(18) . ?
C56 H56 0.9900 . ?
C57 C58 1.562(19) . ?
C57 H57 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C65 C66 1.497(16) . ?
C66 C67 1.338(17) . ?
C66 C70 1.377(15) . ?
C70 H70 0.9400 . ?
C69 C68 1.339(18) . ?
C69 H69 0.9400 . ?
C68 C67 1.395(17) . ?
C68 H68 0.9400 . ?
C67 H67 0.9400 . ?
C71 C76 1.383(13) . ?
C71 C72 1.396(14) . ?
C71 H71 0.9400 . ?
C72 C73 1.422(13) . ?
C73 C74 1.328(13) . ?
C73 H73 0.9400 . ?
C74 C75 1.412(12) . ?
C75 C76 1.394(12) . ?
C75 H75 0.9400 . ?
C76 C77 1.499(12) . ?
C78 C79 1.55(2) . ?
C78 H78 0.9900 . ?
C79 C80 1.525(18) . ?
C79 H79 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C88 C87 1.448(12) . ?
N13 O19 1.228(14) . ?
N13 O21 1.231(14) . ?
N13 O20 1.279(14) . ?
N14 O23 1.230(13) . ?
N14 O22 1.238(14) . ?
N14 O24 1.254(14) . ?
N15 O82 1.07(3) . ?
N15 O81 1.13(3) . ?
N15 O83 1.31(3) . ?
N1A O2A 1.239(13) . ?
N1A O1A 1.240(13) . ?
N1A O3A 1.241(13) . ?
N18 O26 1.235(15) . ?
N18 O27 1.238(15) . ?
N18 O25 1.242(15) . ?
O25 O27 1.74(5) . ?
N1B O1B 1.17(3) . ?
N1B O3B 1.19(2) . ?
N1B O2B 1.24(3) . ?
N17 O29 1.245(15) . ?
N17 O30 1.247(15) . ?
N17 O28 1.255(14) . ?
N1C O3C 1.220(14) . ?
N1C O2C 1.241(13) . ?
N1C O1C 1.252(13) . ?
N16 O79 1.22(7) . ?
N16 O80 1.28(7) . ?
N16 O78 1.41(6) . ?
N1D O3D 1.26(4) . ?
N1D O1D 1.26(3) . ?
N1D O2D 1.34(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
C64 C59 C60 120.0 . . ?
C64 C59 C58 112.3(8) . . ?
C60 C59 C58 127.7(8) . . ?
C59 C64 C63 120.0 . . ?
C59 C64 C56 109.7(8) . . ?
C63 C64 C56 129.7(8) . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C26 129.3(10) . . ?
C32 C27 C26 109.9(10) . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C24 131.0(10) . . ?
C27 C32 C24 109.0(10) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C10 129.9(7) . . ?
C16 C11 C10 110.1(7) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C8 128.7(8) . . ?
C11 C16 C8 110.9(7) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C86 C81 C82 120.00(5) . . ?
C86 C81 C80 108.9(9) . . ?
C82 C81 C80 130.9(8) . . ?
C81 C86 C85 120.0 . . ?
C81 C86 C78 111.2(9) . . ?
C85 C86 C78 128.8(9) . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
N2 C22 C18 124.0(11) . . ?
N2 C22 H22 118.0 . . ?
C18 C22 H22 118.0 . . ?
O4 C23 N3 121.6(8) . . ?
O4 C23 C5 121.0(7) . . ?
N3 C23 C5 117.2(8) . . ?
C97 C98 C99 119.7(12) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C100 C99 C98 120.8(12) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C99 C100 C101 121.9(15) . . ?
C99 C100 H100 119.1 . . ?
C101 C100 H100 119.1 . . ?
C102 C101 C100 116.7(12) . . ?
C102 C101 H101 121.7 . . ?
C100 C101 H101 121.7 . . ?
C97 C102 C101 120.2(10) . . ?
C97 C102 C94 111.4(10) . . ?
C101 C102 C94 128.5(9) . . ?
O17 C103 O18 122.6(12) . . ?
O17 C103 C104 103.7(13) . . ?
O18 C103 C104 131.5(14) . . ?
C105 C104 C108 116.8(14) . . ?
C105 C104 C103 128.5(13) . . ?
C108 C104 C103 112.5(18) . . ?
C104 C105 C106 119.5(16) . . ?
C104 C105 H105 120.2 . . ?
C106 C105 H105 120.2 . . ?
C107 C106 C105 119(2) . . ?
C107 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
N19 C107 C106 121.9(14) . . ?
N19 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
N19 C108 C104 123(2) . . ?
N19 C108 H108 118.3 . . ?
C104 C108 H108 118.3 . . ?
C98 C97 C102 120.7(13) . . ?
C98 C97 C96 130.1(11) . . ?
C102 C97 C96 109.1(9) . . ?
C97 C96 C95 103.3(9) . . ?
C97 C96 H96A 111.1 . . ?
C95 C96 H96A 111.1 . . ?
C97 C96 H96B 111.1 . . ?
C95 C96 H96B 111.1 . . ?
H96A C96 H96B 109.1 . . ?
O17 C95 C96 106.4(9) . . ?
O17 C95 C94 105.9(8) . . ?
C96 C95 C94 104.3(8) . . ?
O17 C95 H95 113.1 . . ?
C96 C95 H95 113.1 . . ?
C94 C95 H95 113.1 . . ?
N11 C94 C102 118.0(9) . . ?
N11 C94 C95 115.4(7) . . ?
C102 C94 C95 99.6(7) . . ?
N11 C94 H94 107.7 . . ?
C102 C94 H94 107.7 . . ?
C95 C94 H94 107.7 . . ?
O16 C93 N11 124.0(7) . . ?
O16 C93 C74 118.9(7) . . ?
N11 C93 C74 117.0(7) . . ?
C88 C92 C91 117.9(19) . . ?
C88 C92 H92 121.0 . . ?
C91 C92 H92 121.0 . . ?
C90 C91 C92 118(2) . . ?
C90 C91 H91 120.8 . . ?
C92 C91 H91 120.8 . . ?
N10 C90 C91 125.3(17) . . ?
N10 C90 H90 117.3 . . ?
C91 C90 H90 117.3 . . ?
C88 C89 N10 130.1(18) . . ?
C88 C89 H89 115.0 . . ?
N10 C89 H89 115.0 . . ?
N2 Zn1 N8 94.7(3) . 6_655 ?
N2 Zn1 O20 103.5(4) . . ?
N8 Zn1 O20 99.3(4) 6_655 . ?
N2 Zn1 O22 98.6(3) . . ?
N8 Zn1 O22 103.1(4) 6_655 . ?
O20 Zn1 O22 146.9(4) . . ?
N2 Zn1 O19 162.0(3) . . ?
N8 Zn1 O19 91.4(3) 6_655 . ?
O20 Zn1 O19 58.7(3) . . ?
O22 Zn1 O19 96.5(3) . . ?
N2 Zn1 O23 92.9(3) . . ?
N8 Zn1 O23 160.6(3) 6_655 . ?
O20 Zn1 O23 96.2(4) . . ?
O22 Zn1 O23 58.0(3) . . ?
O19 Zn1 O23 86.7(3) . . ?
N2 Zn1 N14 93.3(4) . . ?
N8 Zn1 N14 132.4(4) 6_655 . ?
O20 Zn1 N14 124.0(4) . . ?
O22 Zn1 N14 29.3(3) . . ?
O19 Zn1 N14 95.0(4) . . ?
O23 Zn1 N14 29.1(3) . . ?
C7 N1 C8 121.9(8) . . ?
C7 N1 H1 119.1 . . ?
C8 N1 H1 119.1 . . ?
C2 C1 C6 119.3(8) . . ?
C2 C1 C7 119.5(8) . . ?
C6 C1 C7 120.7(8) . . ?
O78 Zn2 N4 77(2) . 1_445 ?
O78 Zn2 O83 105(2) . . ?
N4 Zn2 O83 119(3) 1_445 . ?
N4 Zn2 O1A 128(3) 1_445 . ?
O78 Zn2 N6 131.7(16) . . ?
N4 Zn2 N6 103(3) 1_445 . ?
O83 Zn2 N6 116.6(8) . . ?
O1A Zn2 N6 91.7(12) . . ?
O78 Zn2 O79 71(2) . . ?
N4 Zn2 O79 133(3) 1_445 . ?
O83 Zn2 O79 103(2) . . ?
N6 Zn2 O79 75.6(18) . . ?
O78 Zn2 N16 40(2) . . ?
N4 Zn2 N16 112.7(19) 1_445 . ?
O83 Zn2 N16 100.3(17) . . ?
N6 Zn2 N16 105.5(16) . . ?
O79 Zn2 N16 32.5(19) . . ?
N4 Zn2 O1D 98.5(10) 1_445 . ?
O1A Zn2 O1D 105.7(15) . . ?
N6 Zn2 O1D 135.0(6) . . ?
C17 O2 C9 115.2(8) . . ?
C3 C2 C1 120.2(8) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C22 N2 C21 116.7(10) . . ?
C22 N2 Zn1 120.8(7) . . ?
C21 N2 Zn1 122.5(7) . . ?
C2 C3 C4 121.0(8) . . ?
C2 C3 C39 117.0(7) . . ?
C4 C3 C39 122.0(7) . . ?
O25 Zn3 N10 93.8(17) . . ?
O25 Zn3 O28 111(2) . . ?
N10 Zn3 O28 119.6(10) . . ?
O25 Zn3 N18 36.9(8) . . ?
N10 Zn3 N18 113.1(11) . . ?
O28 Zn3 N18 119.5(17) . . ?
N10 Zn3 O2C 119.0(8) . . ?
N10 Zn3 N19 105.5(8) . 1_455 ?
O25 Zn3 O26 69.4(12) . . ?
N10 Zn3 O26 136.2(18) . . ?
O28 Zn3 O26 104(2) . . ?
N18 Zn3 O26 34.2(8) . . ?
N19 Zn3 O26 74.9(11) 1_455 . ?
N10 Zn3 O3B 97.8(7) . . ?
O2C Zn3 O3B 88.1(8) . . ?
N19 Zn3 O3B 133.2(5) 1_455 . ?
C23 N3 C24 122.2(9) . . ?
C23 N3 H3 118.9 . . ?
C24 N3 H3 118.9 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.2(7) . . ?
C6 C5 C23 124.6(7) . . ?
C4 C5 C23 116.0(7) . . ?
C33 O5 C25 114.9(13) . . ?
C39 N5 C40 120.7(7) . . ?
C39 N5 H5 119.6 . . ?
C40 N5 H5 119.6 . . ?
C52 N6 C51 121.5(15) . . ?
C52 N6 Zn2 126.6(10) . . ?
C51 N6 Zn2 108.7(17) . . ?
C5 C6 C1 121.0(8) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O1 C7 N1 125.6(10) . . ?
O1 C7 C1 117.8(9) . . ?
N1 C7 C1 116.3(9) . . ?
C55 N7 C56 119.5(8) . . ?
C55 N7 H7 120.3 . . ?
C56 N7 H7 120.3 . . ?
C16 C8 N1 118.4(11) . . ?
C16 C8 C9 103.4(9) . . ?
N1 C8 C9 114.3(11) . . ?
C16 C8 H8 106.7 . . ?
N1 C8 H8 106.7 . . ?
C9 C8 H8 106.7 . . ?
C69 N8 C70 116.7(9) . . ?
C69 N8 Zn1 123.5(7) . 5_564 ?
C70 N8 Zn1 119.8(7) . 5_564 ?
C49 O8 C41 132.0(12) . . ?
C10 C9 O2 110.6(8) . . ?
C10 C9 C8 104.1(11) . . ?
O2 C9 C8 106.5(7) . . ?
C10 C9 H9 111.8 . . ?
O2 C9 H9 111.8 . . ?
C8 C9 H9 111.8 . . ?
C77 N9 C78 124.5(10) . . ?
C77 N9 H9A 117.8 . . ?
C78 N9 H9A 117.8 . . ?
C11 C10 C9 103.6(9) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
C90 N10 C89 112.6(17) . . ?
C90 N10 Zn3 121.4(11) . . ?
C89 N10 Zn3 125.1(14) . . ?
C65 O11 C57 115.5(8) . . ?
C93 N11 C94 121.5(7) . . ?
C93 N11 H11 119.2 . . ?
C94 N11 H11 119.2 . . ?
C87 O14 C79 113.8(11) . . ?
O3 C17 O2 125.8(11) . . ?
O3 C17 C18 121.7(12) . . ?
O2 C17 C18 112.4(9) . . ?
C103 O17 C95 112.3(11) . . ?
C22 C18 C19 117.2(10) . . ?
C22 C18 C17 121.5(10) . . ?
C19 C18 C17 121.3(10) . . ?
C107 N19 C108 119.1(15) . . ?
C107 N19 Zn3 126.7(9) . 1_655 ?
C108 N19 Zn3 112.3(17) . 1_655 ?
C20 C19 C18 120.1(11) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.1(11) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N2 C21 C20 122.8(10) . . ?
N2 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C32 C24 N3 114.6(12) . . ?
C32 C24 C25 104.7(10) . . ?
N3 C24 C25 113.0(9) . . ?
C32 C24 H24 108.1 . . ?
N3 C24 H24 108.1 . . ?
C25 C24 H24 108.1 . . ?
O5 C25 C26 108.6(12) . . ?
O5 C25 C24 109.7(12) . . ?
C26 C25 C24 101.6(13) . . ?
O5 C25 H25 112.1 . . ?
C26 C25 H25 112.1 . . ?
C24 C25 H25 112.1 . . ?
C27 C26 C25 106.0(15) . . ?
C27 C26 H26A 110.5 . . ?
C25 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
C25 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
O6 C33 O5 125.5(14) . . ?
O6 C33 C34 128.4(14) . . ?
O5 C33 C34 105.9(15) . . ?
C34 C35 N4 120.0 . . ?
C34 C35 H35 120.0 . . ?
N4 C35 H35 120.0 . . ?
C38 C34 C35 120.0 . . ?
C38 C34 C33 127.0(9) . . ?
C35 C34 C33 112.9(9) . . ?
C34 C38 C37 120.0 . . ?
C34 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
N4 C36 C37 120.0 . . ?
N4 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 N4 C35 120.0 . . ?
C36 N4 Zn2 121.4(5) . 1_665 ?
C35 N4 Zn2 118.4(5) . 1_665 ?
O7 C39 N5 123.3(8) . . ?
O7 C39 C3 121.7(7) . . ?
N5 C39 C3 114.8(7) . . ?
N5 C40 C48 115.7(8) . . ?
N5 C40 C41 114.4(7) . . ?
C48 C40 C41 103.9(8) . . ?
N5 C40 H40 107.5 . . ?
C48 C40 H40 107.5 . . ?
C41 C40 H40 107.5 . . ?
O8 C41 C40 106.0(9) . . ?
O8 C41 C42 103.5(9) . . ?
C40 C41 C42 101.0(8) . . ?
O8 C41 H41 114.9 . . ?
C40 C41 H41 114.9 . . ?
C42 C41 H41 114.9 . . ?
C44 C43 C48 118.0(12) . . ?
C44 C43 C42 130.6(11) . . ?
C48 C43 C42 111.3(9) . . ?
C43 C42 C41 103.7(9) . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C45 C44 C43 122.2(13) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 121.9(12) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C45 C46 C47 116.9(14) . . ?
C45 C46 H46 121.5 . . ?
C47 C46 H46 121.5 . . ?
C47 C48 C43 120.4(10) . . ?
C47 C48 C40 131.3(9) . . ?
C43 C48 C40 108.3(9) . . ?
C48 C47 C46 120.3(12) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
O9 C49 O8 116.4(16) . . ?
O9 C49 C50 119.4(14) . . ?
O8 C49 C50 121.6(12) . . ?
O10 C55 N7 126.6(10) . . ?
O10 C55 C72 119.6(10) . . ?
N7 C55 C72 113.7(8) . . ?
C50 C54 C53 120.9(15) . . ?
C50 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C52 C53 C54 115.1(19) . . ?
C52 C53 H53 122.4 . . ?
C54 C53 H53 122.4 . . ?
N6 C52 C53 123.5(14) . . ?
N6 C52 H52 118.2 . . ?
C53 C52 H52 118.2 . . ?
N6 C51 C50 114(2) . . ?
N6 C51 H51B 123.1 . . ?
C50 C51 H51B 123.1 . . ?
C54 C50 C51 124.0(15) . . ?
C54 C50 C49 112.8(16) . . ?
C51 C50 C49 123(2) . . ?
C64 C56 N7 117.6(11) . . ?
C64 C56 C57 102.9(9) . . ?
N7 C56 C57 111.8(10) . . ?
C64 C56 H56 108.1 . . ?
N7 C56 H56 108.1 . . ?
C57 C56 H56 108.1 . . ?
O11 C57 C56 107.8(8) . . ?
O11 C57 C58 108.7(9) . . ?
C56 C57 C58 101.8(11) . . ?
O11 C57 H57 112.6 . . ?
C56 C57 H57 112.6 . . ?
C58 C57 H57 112.6 . . ?
C59 C58 C57 104.2(9) . . ?
C59 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
C59 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
O12 C65 O11 125.8(11) . . ?
O12 C65 C66 119.7(12) . . ?
O11 C65 C66 114.4(10) . . ?
C67 C66 C70 119.7(10) . . ?
C67 C66 C65 121.7(10) . . ?
C70 C66 C65 118.6(10) . . ?
N8 C70 C66 122.1(10) . . ?
N8 C70 H70 118.9 . . ?
C66 C70 H70 118.9 . . ?
C68 C69 N8 123.8(10) . . ?
C68 C69 H69 118.1 . . ?
N8 C69 H69 118.1 . . ?
C69 C68 C67 118.6(11) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
C66 C67 C68 119.2(11) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C76 C71 C72 120.3(8) . . ?
C76 C71 H71 119.8 . . ?
C72 C71 H71 119.8 . . ?
C71 C72 C73 117.9(8) . . ?
C71 C72 C55 118.4(8) . . ?
C73 C72 C55 123.6(9) . . ?
C74 C73 C72 121.5(8) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C73 C74 C75 121.0(8) . . ?
C73 C74 C93 118.5(8) . . ?
C75 C74 C93 120.3(7) . . ?
C76 C75 C74 118.3(7) . . ?
C76 C75 H75 120.8 . . ?
C74 C75 H75 120.8 . . ?
C71 C76 C75 120.7(8) . . ?
C71 C76 C77 123.5(8) . . ?
C75 C76 C77 115.6(7) . . ?
O13 C77 N9 121.1(8) . . ?
O13 C77 C76 120.2(7) . . ?
N9 C77 C76 118.6(8) . . ?
C86 C78 N9 118.6(12) . . ?
C86 C78 C79 107.2(10) . . ?
N9 C78 C79 115.3(9) . . ?
C86 C78 H78 104.8 . . ?
N9 C78 H78 104.8 . . ?
C79 C78 H78 104.8 . . ?
O14 C79 C80 105.0(11) . . ?
O14 C79 C78 105.4(12) . . ?
C80 C79 C78 103.5(13) . . ?
O14 C79 H79 114.0 . . ?
C80 C79 H79 114.0 . . ?
C78 C79 H79 114.0 . . ?
C79 C80 C81 104.2(13) . . ?
C79 C80 H80A 110.9 . . ?
C81 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
C81 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C89 C88 C92 114.4(14) . . ?
C89 C88 C87 120.5(17) . . ?
C92 C88 C87 125.0(17) . . ?
O15 C87 O14 122.4(10) . . ?
O15 C87 C88 126.5(16) . . ?
O14 C87 C88 110.1(16) . . ?
O19 N13 O21 122.3(12) . . ?
O19 N13 O20 118.5(10) . . ?
O21 N13 O20 119.1(12) . . ?
N13 O19 Zn1 86.9(7) . . ?
N13 O20 Zn1 95.0(7) . . ?
O23 N14 O22 120.0(9) . . ?
O23 N14 O24 120.6(12) . . ?
O22 N14 O24 119.2(11) . . ?
O23 N14 Zn1 65.3(6) . . ?
O22 N14 Zn1 55.7(5) . . ?
O24 N14 Zn1 172.4(12) . . ?
N14 O22 Zn1 95.0(7) . . ?
N14 O23 Zn1 85.6(6) . . ?
O82 N15 O81 115(3) . . ?
O82 N15 O83 121(3) . . ?
O81 N15 O83 123(3) . . ?
N15 O83 Zn2 105.3(18) . . ?
O2A N1A O1A 119.8(15) . . ?
O2A N1A O3A 120.5(15) . . ?
O1A N1A O3A 119.7(15) . . ?
N1A O1A Zn2 107(2) . . ?
O26 N18 O27 133(5) . . ?
O26 N18 O25 135(5) . . ?
O27 N18 O25 89(3) . . ?
O26 N18 Zn3 78(3) . . ?
O27 N18 Zn3 149(3) . . ?
O25 N18 Zn3 63(3) . . ?
N18 O25 O27 45.4(18) . . ?
N18 O25 Zn3 80(3) . . ?
O27 O25 Zn3 124(3) . . ?
N18 O26 Zn3 68(3) . . ?
N18 O27 O25 45.6(18) . . ?
O1B N1B O3B 122(3) . . ?
O1B N1B O2B 122(3) . . ?
O3B N1B O2B 115(3) . . ?
N1B O3B Zn3 96.6(18) . . ?
O29 N17 O30 124(3) . . ?
O29 N17 O28 116.9(19) . . ?
O30 N17 O28 118(3) . . ?
N17 O28 Zn3 100(3) . . ?
O3C N1C O2C 118(2) . . ?
O3C N1C O1C 129(2) . . ?
O2C N1C O1C 109.4(19) . . ?
N1C O2C Zn3 110.0(16) . . ?
O79 N16 O80 120(5) . . ?
O79 N16 O78 117(5) . . ?
O80 N16 O78 121(5) . . ?
O79 N16 Zn2 72(3) . . ?
O80 N16 Zn2 167(4) . . ?
O78 N16 Zn2 47(2) . . ?
N16 O78 Zn2 93(3) . . ?
N16 O79 Zn2 75(3) . . ?
O3D N1D O1D 128(3) . . ?
O3D N1D O2D 120(3) . . ?
O1D N1D O2D 111(3) . . ?
N1D O1D Zn2 108(2) . . ?

_refine_diff_density_max         1.648
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.080























####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnNO32_1R2S_air
_database_code_depnum_ccdc_archive 'CCDC 2092953'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_ZnNO32_1R2S_air     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01957 Ang.  
RESPONSE: This low bond precision would be caused by deterioration based 
on partial structure deformation from initial structure.
;
_vrf_PLAT430_ZnNO32_1R2S_air     
;
PROBLEM: Short Inter D...A Contact  O11C     ..N65B     .       2.64 Ang.  
RESPONSE: It results from undefined hydrogen position on aqua. It seems to 
be hydrogen bond interaction between atoms. 

;
_vrf_PLAT910_ZnNO32_1R2S_air     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The long unit cell parameter along c-axis should be affected to 
cover low angle diffraction by beamstop.
;
_vrf_PLAT987_ZnNO32_1R2S_air     
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Both treatments carried out and did refine under resolved condition, 
however, still this warning was arosen. It seems to be related to deterioration 
by partial structure deformation and showed up multiple twin law as Alert G 
level.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H88 N18 O38 Zn3'
_chemical_formula_weight         2442.07

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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.
;

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'

_cell_length_a                   15.3498(4)
_cell_length_b                   15.3498(4)
_cell_length_c                   84.370(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     17215.7(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             7536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.713
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81960
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -107
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             23986
_reflns_number_gt                18937
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_max     0.898
_reflns_Friedel_fraction_full    0.939

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(4)
_chemical_absolute_configuration .
_refine_ls_number_reflns         23986
_refine_ls_number_parameters     1349
_refine_ls_number_restraints     2186
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.1171
_refine_ls_wR_factor_ref         0.3111
_refine_ls_wR_factor_gt          0.2976
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_restrained_S_all      1.231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Zn1A Zn 0.51671(17) 0.51247(18) 0.55380(3) 0.0616(6) Uani 1 1 d . U . . .
C2A C 0.1484(7) 0.3389(8) 0.58115(10) 0.042(3) Uani 1 1 d G U . . .
H2A H 0.160769 0.298439 0.574001 0.051 Uiso 1 1 calc R U . . .
C3A C 0.0688(6) 0.3559(8) 0.57846(9) 0.040(3) Uani 1 1 d G U . . .
C4A C 0.0508(5) 0.4150(7) 0.58892(10) 0.034(2) Uani 1 1 d G U . . .
H4A H -0.003638 0.426649 0.587085 0.041 Uiso 1 1 calc R U . . .
C5A C 0.1124(6) 0.4572(6) 0.60207(9) 0.028(2) Uani 1 1 d G U . . .
C6A C 0.1920(6) 0.4403(7) 0.60476(9) 0.036(3) Uani 1 1 d G U . . .
H6A H 0.234132 0.469116 0.613748 0.043 Uiso 1 1 calc R U . . .
C7A C 0.2101(6) 0.3811(8) 0.59430(10) 0.040(3) Uani 1 1 d G U . . .
C8A C -0.0011(11) 0.3175(12) 0.56451(16) 0.037(3) Uani 1 1 d . U . . .
O9A O -0.0447(7) 0.3593(9) 0.55949(12) 0.041(2) Uani 1 1 d . U . . .
N10A N -0.0191(11) 0.2222(11) 0.55870(15) 0.046(3) Uani 1 1 d . U . . .
H10A H 0.013793 0.195181 0.563081 0.055 Uiso 1 1 calc R U . . .
C11A C -0.0858(15) 0.1706(15) 0.5466(2) 0.055(3) Uani 1 1 d . U . . .
H11A H -0.137238 0.192420 0.546489 0.066 Uiso 1 1 calc R U . . .
C12A C -0.1384(14) 0.0647(10) 0.54739(19) 0.078(4) Uani 1 1 d G U . . .
C13A C -0.1781(16) 0.0070(15) 0.56099(17) 0.100(6) Uani 1 1 d G U . . .
H13A H -0.178418 0.038279 0.570688 0.120 Uiso 1 1 calc R U . . .
C14A C -0.2173(18) -0.0965(14) 0.5604(2) 0.115(7) Uani 1 1 d G U . . .
H14A H -0.244403 -0.135935 0.569691 0.138 Uiso 1 1 calc R U . . .
C15A C -0.2168(17) -0.1423(10) 0.5462(2) 0.106(6) Uani 1 1 d G U . . .
H15A H -0.243616 -0.212998 0.545803 0.127 Uiso 1 1 calc R U . . .
C16A C -0.1772(15) -0.0846(12) 0.5326(2) 0.091(5) Uani 1 1 d G U . . .
H16A H -0.176837 -0.115846 0.522914 0.109 Uiso 1 1 calc R U . . .
C17A C -0.1380(14) 0.0189(12) 0.53320(16) 0.078(4) Uani 1 1 d G U . . .
C18A C -0.0962(17) 0.0930(17) 0.5204(3) 0.070(4) Uani 1 1 d . U . . .
H18A H -0.150337 0.092319 0.513928 0.084 Uiso 1 1 calc R U . . .
H18D H -0.051897 0.080194 0.513453 0.084 Uiso 1 1 calc R U . . .
C19A C -0.0370(14) 0.1918(17) 0.5292(2) 0.058(3) Uani 1 1 d . U . . .
H19A H -0.035910 0.250099 0.523675 0.069 Uiso 1 1 calc R U . . .
O20A O 0.0618(10) 0.2016(11) 0.53086(16) 0.059(3) Uani 1 1 d . U . . .
C21A C 0.1390(14) 0.2965(14) 0.5334(2) 0.050(3) Uani 1 1 d . U . . .
O22A O 0.1287(10) 0.3645(11) 0.53430(19) 0.062(3) Uani 1 1 d . U . . .
N23A N 0.4099(6) 0.3921(7) 0.54258(16) 0.061(3) Uani 1 1 d G U . . .
C24A C 0.3172(8) 0.3865(7) 0.54094(15) 0.052(3) Uani 1 1 d G U . . .
H24A H 0.309778 0.442292 0.543834 0.062 Uiso 1 1 calc R U . . .
C25A C 0.2353(6) 0.2995(8) 0.53506(15) 0.048(3) Uani 1 1 d G U . . .
C26A C 0.2462(7) 0.2179(7) 0.53083(16) 0.061(4) Uani 1 1 d G U . . .
H26A H 0.190240 0.158360 0.526814 0.074 Uiso 1 1 calc R U . . .
C27A C 0.3389(8) 0.2234(8) 0.53247(17) 0.065(4) Uani 1 1 d G U . . .
H27A H 0.346353 0.167641 0.529576 0.078 Uiso 1 1 calc R U . . .
C28A C 0.4208(6) 0.3105(9) 0.53835(17) 0.061(4) Uani 1 1 d G U . . .
H28A H 0.484180 0.314246 0.539469 0.073 Uiso 1 1 calc R U . . .
C29A C 0.2934(13) 0.3551(15) 0.5964(2) 0.051(3) Uani 1 1 d . U . . .
O30A O 0.3346(8) 0.3535(10) 0.58497(13) 0.047(3) Uani 1 1 d . U . . .
N31A N 0.3095(11) 0.3447(12) 0.61191(16) 0.050(3) Uani 1 1 d . U . . .
H31A H 0.276517 0.354829 0.619543 0.060 Uiso 1 1 calc R U . . .
C32A C 0.3843(11) 0.3158(12) 0.61513(18) 0.041(3) Uani 1 1 d . U . . .
H32A H 0.384537 0.275828 0.605801 0.049 Uiso 1 1 calc R U . . .
C33A C 0.3658(13) 0.2534(13) 0.6289(2) 0.050(3) Uani 1 1 d D U . . .
C34A C 0.2802(16) 0.1787(14) 0.6367(2) 0.068(4) Uani 1 1 d D U . . .
H34A H 0.216347 0.157698 0.632066 0.081 Uiso 1 1 calc R U . . .
C35A C 0.2836(16) 0.1326(16) 0.6511(2) 0.068(4) Uani 1 1 d D U . . .
H35A H 0.223663 0.086155 0.656463 0.082 Uiso 1 1 calc R U . . .
C36A C 0.3764(15) 0.1576(16) 0.6570(3) 0.065(4) Uani 1 1 d D U . . .
H36A H 0.378612 0.123280 0.666233 0.078 Uiso 1 1 calc R U . . .
C37A C 0.4686(13) 0.2299(15) 0.6504(2) 0.052(3) Uani 1 1 d . U . . .
H37A H 0.532039 0.247416 0.654889 0.062 Uiso 1 1 calc R U . . .
C38A C 0.4571(13) 0.2743(13) 0.63639(19) 0.044(3) Uani 1 1 d . U . . .
C39A C 0.5395(14) 0.3544(12) 0.6282(2) 0.048(3) Uani 1 1 d . U . . .
H39A H 0.576520 0.329214 0.621834 0.058 Uiso 1 1 calc R U . . .
H39B H 0.586681 0.406265 0.635666 0.058 Uiso 1 1 calc R U . . .
C40A C 0.4879(13) 0.3969(12) 0.6174(2) 0.044(3) Uani 1 1 d . U . . .
H40A H 0.524018 0.421923 0.607046 0.053 Uiso 1 1 calc R U . . .
O41A O 0.4885(10) 0.4790(9) 0.62679(15) 0.053(2) Uani 1 1 d . U . . .
C42A C 0.5749(16) 0.5727(14) 0.6274(2) 0.057(3) Uani 1 1 d . U . . .
O43A O 0.6443(12) 0.5888(10) 0.62015(19) 0.070(4) Uani 1 1 d . U . . .
N44A N 0.4863(8) 0.6932(9) 0.65630(15) 0.061(3) Uani 1 1 d G U . . .
C45A C 0.4878(8) 0.6240(7) 0.64584(16) 0.068(4) Uani 1 1 d G U . . .
H45A H 0.429761 0.559527 0.644616 0.081 Uiso 1 1 calc R U . . .
C46A C 0.5742(9) 0.6492(8) 0.63716(14) 0.057(3) Uani 1 1 d G U . . .
C47A C 0.6591(8) 0.7436(9) 0.63895(16) 0.060(4) Uani 1 1 d G U . . .
H47A H 0.718206 0.760788 0.633018 0.072 Uiso 1 1 calc R U . . .
C48A C 0.6577(9) 0.8128(8) 0.64941(19) 0.074(4) Uani 1 1 d G U . . .
H48A H 0.715705 0.877257 0.650635 0.088 Uiso 1 1 calc R U . . .
C49A C 0.5712(10) 0.7876(9) 0.65809(16) 0.081(5) Uani 1 1 d G U . . .
H49A H 0.570233 0.834859 0.665245 0.098 Uiso 1 1 calc R U . . .
C50A C 0.1005(9) 0.5266(10) 0.61193(15) 0.032(2) Uani 1 1 d . U . . .
O51A O 0.1744(7) 0.5932(9) 0.62009(12) 0.041(2) Uani 1 1 d . U . . .
N52A N 0.0129(8) 0.5176(8) 0.61335(12) 0.029(2) Uani 1 1 d . U . . .
H52A H -0.037879 0.466766 0.608508 0.035 Uiso 1 1 calc R U . . .
C53A C -0.0087(9) 0.5882(10) 0.62277(15) 0.030(2) Uani 1 1 d . U . . .
H53A H 0.057000 0.643597 0.626819 0.036 Uiso 1 1 calc R U . . .
C54A C -0.0762(6) 0.5445(7) 0.63646(8) 0.037(2) Uani 1 1 d G U . . .
C55A C -0.0866(7) 0.4684(7) 0.64659(10) 0.036(3) Uani 1 1 d G U . . .
H55A H -0.046549 0.437942 0.645062 0.043 Uiso 1 1 calc R U . . .
C56A C -0.1557(7) 0.4370(7) 0.65894(10) 0.042(3) Uani 1 1 d G U . . .
H56A H -0.162838 0.385002 0.665861 0.051 Uiso 1 1 calc R U . . .
C57A C -0.2144(7) 0.4816(7) 0.66117(10) 0.044(3) Uani 1 1 d G U . . .
H57A H -0.261568 0.460143 0.669619 0.053 Uiso 1 1 calc R U . . .
C58A C -0.2039(7) 0.5577(7) 0.65105(11) 0.044(3) Uani 1 1 d G U . . .
H58A H -0.244013 0.588224 0.652577 0.053 Uiso 1 1 calc R U . . .
C59A C -0.1349(7) 0.5892(6) 0.63870(9) 0.032(2) Uani 1 1 d G U . . .
C60A C -0.1089(10) 0.6678(10) 0.62647(15) 0.030(2) Uani 1 1 d . U . . .
H60A H -0.061139 0.735368 0.630688 0.037 Uiso 1 1 calc R U . . .
H60B H -0.169887 0.667579 0.622581 0.037 Uiso 1 1 calc R U . . .
C61A C -0.0616(10) 0.6383(11) 0.61361(16) 0.038(3) Uani 1 1 d . U . . .
H61A H -0.012829 0.697425 0.607169 0.045 Uiso 1 1 calc R U . . .
O62A O -0.1394(7) 0.5588(7) 0.60377(11) 0.037(2) Uani 1 1 d . U . . .
C63A C -0.1834(11) 0.5910(10) 0.59426(18) 0.037(3) Uani 1 1 d . U . . .
O64A O -0.1599(9) 0.6776(8) 0.59186(13) 0.053(3) Uani 1 1 d . U . . .
N65A N -0.4184(6) 0.4622(6) 0.57023(10) 0.043(2) Uani 1 1 d G U . . .
C66A C -0.3260(6) 0.5338(5) 0.57642(11) 0.043(3) Uani 1 1 d G U . . .
H66A H -0.296520 0.602076 0.573203 0.051 Uiso 1 1 calc R U . . .
C67A C -0.2769(5) 0.5055(5) 0.58732(11) 0.036(2) Uani 1 1 d G U . . .
C68A C -0.3200(7) 0.4056(6) 0.59203(10) 0.039(3) Uani 1 1 d G U . . .
H68A H -0.286443 0.386251 0.599479 0.047 Uiso 1 1 calc R U . . .
C69A C -0.4124(7) 0.3340(5) 0.58583(12) 0.044(3) Uani 1 1 d G U . . .
H69A H -0.441891 0.265729 0.589052 0.052 Uiso 1 1 calc R U . . .
C70A C -0.4615(6) 0.3623(5) 0.57493(12) 0.051(3) Uani 1 1 d G U . . .
H70A H -0.524656 0.313378 0.570700 0.061 Uiso 1 1 calc R U . . .
N71A N 0.4717(18) 0.6314(15) 0.5705(3) 0.076(4) Uani 1 1 d . U . . .
O72A O 0.4284(15) 0.5718(15) 0.5607(2) 0.085(4) Uani 1 1 d . U . . .
O73A O 0.416(2) 0.6599(19) 0.5767(3) 0.117(7) Uani 1 1 d . U . . .
O74A O 0.560(2) 0.650(2) 0.5743(3) 0.117(6) Uani 1 1 d . U . . .
N76A N 0.6528(10) 0.5909(13) 0.52844(18) 0.081(4) Uani 1 1 d D U . . .
O77A O 0.6315(13) 0.6183(13) 0.54141(18) 0.077(3) Uani 1 1 d D U . . .
O78A O 0.7082(15) 0.6505(19) 0.5174(3) 0.110(6) Uani 1 1 d D U . . .
O79A O 0.6120(14) 0.4955(14) 0.5275(3) 0.104(6) Uani 1 1 d D U . . .
Zn1B Zn 0.3616(3) 0.2959(3) 0.42982(3) 0.0850(10) Uani 1 1 d . U . . .
C2B C 0.5440(6) 0.6420(6) 0.41713(8) 0.028(2) Uani 1 1 d G U . . .
H2B H 0.577387 0.626637 0.425196 0.034 Uiso 1 1 calc R U . . .
C3B C 0.5295(7) 0.7240(6) 0.41885(7) 0.043(3) Uani 1 1 d G U . . .
C4B C 0.4807(6) 0.7464(5) 0.40705(9) 0.028(2) Uani 1 1 d G U . . .
H4B H 0.470769 0.802448 0.408229 0.034 Uiso 1 1 calc R U . . .
C5B C 0.4462(6) 0.6870(6) 0.39353(8) 0.032(2) Uani 1 1 d G U . . .
C6B C 0.4607(7) 0.6050(5) 0.39180(8) 0.033(2) Uani 1 1 d G U . . .
H6B H 0.437196 0.564378 0.382560 0.040 Uiso 1 1 calc R U . . .
C7B C 0.5096(7) 0.5825(5) 0.40361(9) 0.032(2) Uani 1 1 d G U . . .
C8B C 0.5515(11) 0.7894(11) 0.43388(17) 0.039(3) Uani 1 1 d . U . . .
O9B O 0.5064(9) 0.8319(9) 0.43648(12) 0.046(2) Uani 1 1 d . U . . .
N10B N 0.6300(13) 0.8016(12) 0.44242(18) 0.058(3) Uani 1 1 d . U . . .
H10B H 0.665833 0.774936 0.439079 0.069 Uiso 1 1 calc R U . . .
C11B C 0.6593(15) 0.8623(16) 0.4582(2) 0.061(4) Uani 1 1 d . U . . .
H11B H 0.639636 0.915011 0.456895 0.074 Uiso 1 1 calc R U . . .
C12B C 0.7611(8) 0.9129(13) 0.46071(15) 0.068(4) Uani 1 1 d G U . . .
C13B C 0.8396(11) 0.9572(14) 0.44986(13) 0.077(5) Uani 1 1 d G U . . .
H13B H 0.825953 0.963147 0.439052 0.092 Uiso 1 1 calc R U . . .
C14B C 0.9381(9) 0.9929(15) 0.45482(19) 0.096(6) Uani 1 1 d G U . . .
H14B H 0.991718 1.023197 0.447408 0.115 Uiso 1 1 calc R U . . .
C15B C 0.9581(9) 0.9842(16) 0.4706(2) 0.099(6) Uani 1 1 d G U . . .
H15B H 1.025364 1.008611 0.474025 0.119 Uiso 1 1 calc R U . . .
C16B C 0.8796(12) 0.9399(15) 0.48148(15) 0.081(5) Uani 1 1 d G U . . .
H16B H 0.893246 0.933976 0.492286 0.097 Uiso 1 1 calc R U . . .
C17B C 0.7811(10) 0.9042(13) 0.47652(14) 0.068(4) Uani 1 1 d G U . . .
C18B C 0.6816(16) 0.8557(17) 0.4854(3) 0.062(4) Uani 1 1 d . U . . .
H18B H 0.670958 0.907398 0.490679 0.074 Uiso 1 1 calc R U . . .
H18C H 0.679688 0.808317 0.493580 0.074 Uiso 1 1 calc R U . . .
C19B C 0.6002(14) 0.7989(14) 0.4724(2) 0.055(3) Uani 1 1 d . U . . .
H19B H 0.535628 0.798211 0.474359 0.066 Uiso 1 1 calc R U . . .
O20B O 0.5882(10) 0.6940(10) 0.47117(15) 0.055(3) Uani 1 1 d . U . . .
C21B C 0.5043(14) 0.6312(13) 0.4641(2) 0.049(3) Uani 1 1 d . U . . .
O22B O 0.4313(9) 0.6397(10) 0.45818(16) 0.054(3) Uani 1 1 d . U . . .
N23B N 0.4484(9) 0.3841(8) 0.44755(12) 0.050(3) Uani 1 1 d G U . . .
C24B C 0.4415(10) 0.4691(8) 0.45092(14) 0.058(3) Uani 1 1 d G U . . .
H24B H 0.403521 0.487357 0.444198 0.070 Uiso 1 1 calc R U . . .
C25B C 0.4902(12) 0.5275(8) 0.46412(16) 0.066(4) Uani 1 1 d G U . . .
C26B C 0.5458(12) 0.5009(10) 0.47395(15) 0.078(5) Uani 1 1 d G U . . .
H26B H 0.579047 0.540766 0.482976 0.094 Uiso 1 1 calc R U . . .
C27B C 0.5526(12) 0.4159(10) 0.47059(16) 0.076(5) Uani 1 1 d G U . . .
H27B H 0.590605 0.397651 0.477312 0.091 Uiso 1 1 calc R U . . .
C28B C 0.5039(11) 0.3575(9) 0.45739(16) 0.071(4) Uani 1 1 d G U . . .
H28B H 0.508622 0.299387 0.455090 0.085 Uiso 1 1 calc R U . . .
C29B C 0.3885(12) 0.7043(12) 0.38078(18) 0.041(3) Uani 1 1 d . U . . .
O30B O 0.3284(10) 0.6359(8) 0.37245(15) 0.053(3) Uani 1 1 d . U . . .
N31B N 0.4051(9) 0.7991(9) 0.37946(13) 0.032(2) Uani 1 1 d . U . . .
H31B H 0.448697 0.846141 0.385819 0.039 Uiso 1 1 calc R U . . .
C32B C 0.3529(11) 0.8244(9) 0.36786(16) 0.035(2) Uani 1 1 d . U . . .
H32B H 0.307111 0.763396 0.361503 0.041 Uiso 1 1 calc R U . . .
C33B C 0.4189(6) 0.9075(5) 0.35713(9) 0.028(2) Uani 1 1 d G U . . .
C34B C 0.5125(6) 0.9334(6) 0.35085(11) 0.043(3) Uani 1 1 d G U . . .
H34B H 0.544472 0.896395 0.353744 0.051 Uiso 1 1 calc R U . . .
C35B C 0.5594(5) 1.0136(6) 0.34034(12) 0.037(3) Uani 1 1 d G U . . .
H35B H 0.623325 1.031266 0.336043 0.045 Uiso 1 1 calc R U . . .
C36B C 0.5126(7) 1.0678(6) 0.33610(11) 0.042(3) Uani 1 1 d G U . . .
H36B H 0.544600 1.122508 0.328918 0.050 Uiso 1 1 calc R U . . .
C37B C 0.4190(7) 1.0418(6) 0.34239(11) 0.040(3) Uani 1 1 d G U . . .
H37B H 0.387021 1.078880 0.339495 0.048 Uiso 1 1 calc R U . . .
C38B C 0.3721(5) 0.9617(6) 0.35290(10) 0.031(2) Uani 1 1 d G U . . .
C39B C 0.2785(13) 0.9260(12) 0.36104(19) 0.043(3) Uani 1 1 d . U . . .
H39C H 0.221572 0.878731 0.354301 0.052 Uiso 1 1 calc R U . . .
H39D H 0.268472 0.982675 0.364062 0.052 Uiso 1 1 calc R U . . .
C40B C 0.2874(13) 0.8711(12) 0.37618(18) 0.044(3) Uani 1 1 d . U . . .
H40B H 0.221189 0.819111 0.380645 0.053 Uiso 1 1 calc R U . . .
O41B O 0.3554(10) 0.9412(8) 0.38772(13) 0.047(2) Uani 1 1 d . U . . .
C42B C 0.3121(14) 0.9839(11) 0.3961(2) 0.060(3) Uani 1 1 d D U . . .
O43B O 0.2270(14) 0.9581(11) 0.39583(19) 0.078(4) Uani 1 1 d . U . . .
N44B N 0.4251(9) 1.2148(8) 0.42127(12) 0.058(3) Uani 1 1 d G U . . .
C45B C 0.5278(8) 1.2498(7) 0.42033(15) 0.075(4) Uani 1 1 d G U . . .
H45B H 0.574026 1.310388 0.425551 0.090 Uiso 1 1 calc R U . . .
C46B C 0.5628(7) 1.1962(9) 0.41175(17) 0.063(4) Uani 1 1 d G U . . .
H46B H 0.632971 1.220167 0.411102 0.075 Uiso 1 1 calc R U . . .
C47B C 0.4951(9) 1.1076(8) 0.40411(14) 0.056(3) Uani 1 1 d G U . . .
H47B H 0.519058 1.070953 0.398243 0.068 Uiso 1 1 calc R U . . .
C48B C 0.3924(9) 1.0725(7) 0.40505(14) 0.059(3) Uani 1 1 d DG U . . .
C49B C 0.3574(7) 1.1261(8) 0.41364(15) 0.063(4) Uani 1 1 d G U . . .
H49B H 0.287251 1.102179 0.414281 0.076 Uiso 1 1 calc R U . . .
C50B C 0.5348(12) 0.5005(11) 0.40267(18) 0.041(3) Uani 1 1 d . U . . .
O51B O 0.5278(11) 0.4436(8) 0.41371(13) 0.052(3) Uani 1 1 d . U . . .
N52B N 0.5512(8) 0.4803(9) 0.38796(14) 0.034(2) Uani 1 1 d . U . . .
H52B H 0.537824 0.508592 0.379974 0.041 Uiso 1 1 calc R U . . .
C53B C 0.5897(11) 0.4146(11) 0.38462(16) 0.034(2) Uani 1 1 d . U . . .
H53B H 0.619496 0.409081 0.394847 0.040 Uiso 1 1 calc R U . . .
C54B C 0.6681(7) 0.4381(7) 0.37268(12) 0.041(3) Uani 1 1 d G U . . .
C55B C 0.7472(8) 0.5307(6) 0.36789(13) 0.051(3) Uani 1 1 d G U . . .
H55B H 0.755154 0.590965 0.372418 0.061 Uiso 1 1 calc R U . . .
C56B C 0.8147(7) 0.5352(7) 0.35649(13) 0.056(4) Uani 1 1 d G U . . .
H56B H 0.868773 0.598532 0.353222 0.068 Uiso 1 1 calc R U . . .
C57B C 0.8031(7) 0.4471(8) 0.34987(13) 0.062(4) Uani 1 1 d G U . . .
H57B H 0.849217 0.450189 0.342078 0.074 Uiso 1 1 calc R U . . .
C58B C 0.7240(8) 0.3545(7) 0.35465(13) 0.049(3) Uani 1 1 d G U . . .
H58B H 0.716040 0.294277 0.350129 0.059 Uiso 1 1 calc R U . . .
C59B C 0.6565(7) 0.3500(6) 0.36606(13) 0.047(3) Uani 1 1 d G U . . .
C60B C 0.5623(14) 0.2596(15) 0.3727(2) 0.053(3) Uani 1 1 d . U . . .
H60C H 0.523307 0.212029 0.364143 0.064 Uiso 1 1 calc R U . . .
H60D H 0.580816 0.223823 0.380622 0.064 Uiso 1 1 calc R U . . .
C61B C 0.5032(13) 0.2984(12) 0.3802(2) 0.046(3) Uani 1 1 d . U . . .
H61B H 0.462133 0.258002 0.389444 0.056 Uiso 1 1 calc R U . . .
O62B O 0.4459(9) 0.3161(8) 0.36805(14) 0.045(2) Uani 1 1 d . U . . .
C63B C 0.3575(12) 0.2338(12) 0.36428(17) 0.046(3) Uani 1 1 d D U . . .
O64B O 0.3209(12) 0.1515(10) 0.37116(14) 0.063(3) Uani 1 1 d . U . . .
N65B N 0.2871(7) 0.3591(5) 0.33154(10) 0.047(3) Uani 1 1 d G U . . .
C66B C 0.3394(6) 0.3478(5) 0.34408(10) 0.038(3) Uani 1 1 d G U . . .
H66B H 0.400636 0.403702 0.347624 0.046 Uiso 1 1 calc R U . . .
C67B C 0.3021(7) 0.2549(6) 0.35143(10) 0.037(3) Uani 1 1 d DG U . . .
C68B C 0.2124(7) 0.1731(5) 0.34624(12) 0.046(3) Uani 1 1 d G U . . .
H68B H 0.186917 0.109598 0.351266 0.055 Uiso 1 1 calc R U . . .
C69B C 0.1601(7) 0.1844(6) 0.33370(13) 0.054(4) Uani 1 1 d G U . . .
H69B H 0.098863 0.128545 0.330159 0.065 Uiso 1 1 calc R U . . .
C70B C 0.1974(7) 0.2774(7) 0.32635(11) 0.058(4) Uani 1 1 d G U . . .
H70B H 0.161696 0.285071 0.317785 0.070 Uiso 1 1 calc R U . . .
N71B N 0.2770(15) 0.3466(15) 0.4078(3) 0.073(4) Uani 1 1 d . U . . .
O72B O 0.2962(14) 0.3860(13) 0.4210(2) 0.080(4) Uani 1 1 d . U . . .
O73B O 0.2461(13) 0.3902(12) 0.3987(2) 0.075(4) Uani 1 1 d . U . . .
O74B O 0.3029(14) 0.2846(13) 0.4038(2) 0.080(4) Uani 1 1 d . U . . .
N76B N 0.2432(13) 0.1385(15) 0.4503(2) 0.080(4) Uani 1 1 d D U . . .
O77B O 0.2264(15) 0.1843(14) 0.4392(2) 0.082(4) Uani 1 1 d D U . . .
O78B O 0.1646(15) 0.093(2) 0.4591(3) 0.119(7) Uani 1 1 d D U . . .
O79B O 0.3318(14) 0.1660(16) 0.4541(3) 0.097(5) Uani 1 1 d D U . . .
Zn1C Zn 0.65495(17) 0.2029(2) 0.49705(3) 0.0709(7) Uani 1 1 d D U . . .
N2C N 0.7699(14) 0.1611(15) 0.4787(2) 0.067(3) Uani 1 1 d . U . . .
O3C O 0.7692(13) 0.2407(13) 0.4813(2) 0.077(3) Uani 1 1 d . U . . .
O4C O 0.8254(13) 0.1579(11) 0.46920(17) 0.069(3) Uani 1 1 d . U . . .
O5C O 0.6973(15) 0.0885(14) 0.4838(2) 0.086(4) Uani 1 1 d . U . . .
N6C N 0.6603(8) 0.1023(8) 0.52128(12) 0.053(3) Uani 1 1 d D U . . .
O7C O 0.5815(8) 0.0807(9) 0.51373(15) 0.066(3) Uani 1 1 d D U . . .
O8C O 0.6537(10) 0.0458(10) 0.53249(15) 0.060(3) Uani 1 1 d D U . . .
O9C O 0.7368(9) 0.1805(11) 0.51630(16) 0.078(4) Uani 1 1 d D U . . .
O11C O 0.5356(11) 0.1729(12) 0.48419(16) 0.068(3) Uani 1 1 d . U . . .
O12C O 0.6717(14) 0.3225(11) 0.50710(17) 0.073(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1A N23A 1.992(9) . ?
Zn1A O77A 1.993(18) . ?
Zn1A O72A 2.060(17) . ?
Zn1A N65A 2.068(7) 1_655 ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.501(13) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C50A 1.433(15) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C29A 1.529(18) . ?
C8A O9A 1.211(18) . ?
C8A N10A 1.43(2) . ?
N10A C11A 1.38(2) . ?
N10A H10A 0.8800 . ?
C11A C12A 1.41(2) . ?
C11A C19A 1.60(3) . ?
C11A H11A 1.0000 . ?
C12A C13A 1.3899 . ?
C12A C17A 1.3901 . ?
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 1.46(3) . ?
C18A C19A 1.51(3) . ?
C18A H18A 0.9900 . ?
C18A H18D 0.9900 . ?
C19A O20A 1.45(2) . ?
C19A H19A 1.0000 . ?
O20A C21A 1.36(2) . ?
C21A O22A 1.13(2) . ?
C21A C25A 1.463(17) . ?
N23A C24A 1.3900 . ?
N23A C28A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A O30A 1.16(2) . ?
C29A N31A 1.36(2) . ?
N31A C32A 1.45(2) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.44(2) . ?
C32A C40A 1.46(2) . ?
C32A H32A 1.0000 . ?
C33A C34A 1.40(2) . ?
C33A C38A 1.42(2) . ?
C34A C35A 1.42(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.37(2) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.40(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.42(2) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.43(3) . ?
C39A C40A 1.55(2) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A O41A 1.49(2) . ?
C40A H40A 1.0000 . ?
O41A C42A 1.39(2) . ?
C42A O43A 1.14(3) . ?
C42A C46A 1.44(2) . ?
N44A C45A 1.3900 . ?
N44A C49A 1.3900 . ?
C45A C46A 1.3900 . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9500 . ?
C50A O51A 1.283(16) . ?
C50A N52A 1.287(17) . ?
N52A C53A 1.509(16) . ?
N52A H52A 0.8800 . ?
C53A C54A 1.471(15) . ?
C53A C61A 1.57(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 1.482(15) . ?
C60A C61A 1.496(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A O62A 1.466(15) . ?
C61A H61A 1.0000 . ?
O62A C63A 1.296(18) . ?
C63A O64A 1.207(19) . ?
C63A C67A 1.497(15) . ?
N65A C66A 1.3900 . ?
N65A C70A 1.3900 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A C70A 1.3900 . ?
C69A H69A 0.9500 . ?
C70A H70A 0.9500 . ?
N71A O72A 1.16(3) . ?
N71A O73A 1.26(3) . ?
N71A O74A 1.28(3) . ?
N76A O77A 1.273(13) . ?
N76A O79A 1.275(13) . ?
N76A O78A 1.284(13) . ?
Zn1B N23B 2.011(9) . ?
Zn1B N44B 2.058(8) 1_545 ?
Zn1B O77B 2.08(2) . ?
Zn1B O72B 2.205(16) . ?
Zn1B O74B 2.346(17) . ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B C8B 1.546(15) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C29B 1.501(17) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C50B 1.492(14) . ?
C8B O9B 1.19(2) . ?
C8B N10B 1.33(2) . ?
N10B C11B 1.56(2) . ?
N10B H10B 0.8800 . ?
C11B C12B 1.37(2) . ?
C11B C19B 1.53(3) . ?
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 1.52(2) . ?
C18B C19B 1.56(3) . ?
C18B H18B 0.9900 . ?
C18B H18C 0.9900 . ?
C19B O20B 1.53(2) . ?
C19B H19B 1.0000 . ?
O20B C21B 1.30(2) . ?
C21B O22B 1.29(2) . ?
C21B C25B 1.495(18) . ?
N23B C24B 1.3900 . ?
N23B C28B 1.3900 . ?
C24B C25B 1.3900 . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B H28B 0.9500 . ?
C29B O30B 1.22(2) . ?
C29B N31B 1.35(2) . ?
N31B C32B 1.436(18) . ?
N31B H31B 0.8800 . ?
C32B C33B 1.477(15) . ?
C32B C40B 1.66(2) . ?
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 1.431(17) . ?
C39B C40B 1.57(2) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B O41B 1.44(2) . ?
C40B H40B 1.0000 . ?
O41B C42B 1.34(2) . ?
C42B O43B 1.16(3) . ?
C42B C48B 1.505(13) . ?
N44B C45B 1.3900 . ?
N44B C49B 1.3900 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900 . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3900 . ?
C49B H49B 0.9500 . ?
C50B O51B 1.245(19) . ?
C50B N52B 1.33(2) . ?
N52B C53B 1.427(15) . ?
N52B H52B 0.8800 . ?
C53B C54B 1.470(15) . ?
C53B C61B 1.65(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 1.53(2) . ?
C60B C61B 1.45(2) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B O62B 1.46(2) . ?
C61B H61B 1.0000 . ?
O62B C63B 1.35(2) . ?
C63B O64B 1.24(2) . ?
C63B C67B 1.509(11) . ?
N65B C66B 1.3900 . ?
N65B C70B 1.3900 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B C70B 1.3900 . ?
C69B H69B 0.9500 . ?
C70B H70B 0.9500 . ?
N71B O72B 1.23(3) . ?
N71B O74B 1.25(3) . ?
N71B O73B 1.26(2) . ?
N76B O79B 1.247(13) . ?
N76B O77B 1.272(13) . ?
N76B O78B 1.284(13) . ?
Zn1C O12C 1.920(14) . ?
Zn1C O11C 1.975(16) . ?
Zn1C O3C 2.039(16) . ?
Zn1C O7C 2.157(11) . ?
Zn1C O9C 2.183(11) . ?
Zn1C O5C 2.43(2) . ?
N2C O4C 1.19(2) . ?
N2C O5C 1.20(3) . ?
N2C O3C 1.25(3) . ?
N6C O8C 1.253(12) . ?
N6C O7C 1.256(12) . ?
N6C O9C 1.260(12) . ?

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
N23A Zn1A O77A 119.2(6) . . ?
N23A Zn1A O72A 97.3(7) . . ?
O77A Zn1A O72A 107.3(7) . . ?
N23A Zn1A N65A 107.4(4) . 1_655 ?
O77A Zn1A N65A 105.1(5) . 1_655 ?
O72A Zn1A N65A 121.4(6) . 1_655 ?
C3A C2A C7A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C7A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C8A 125.3(7) . . ?
C4A C3A C8A 114.7(7) . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C50A 120.0(7) . . ?
C6A C5A C50A 119.7(7) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C2A C7A C6A 120.0 . . ?
C2A C7A C29A 115.7(8) . . ?
C6A C7A C29A 124.3(8) . . ?
O9A C8A N10A 123.0(12) . . ?
O9A C8A C3A 122.9(12) . . ?
N10A C8A C3A 113.8(11) . . ?
C11A N10A C8A 123.3(13) . . ?
C11A N10A H10A 118.4 . . ?
C8A N10A H10A 118.4 . . ?
N10A C11A C12A 117.2(17) . . ?
N10A C11A C19A 115.1(17) . . ?
C12A C11A C19A 102.7(14) . . ?
N10A C11A H11A 107.1 . . ?
C12A C11A H11A 107.1 . . ?
C19A C11A H11A 107.1 . . ?
C13A C12A C17A 120.0 . . ?
C13A C12A C11A 126.3(13) . . ?
C17A C12A C11A 113.3(13) . . ?
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 129.3(12) . . ?
C12A C17A C18A 110.7(12) . . ?
C17A C18A C19A 103.2(16) . . ?
C17A C18A H18A 111.1 . . ?
C19A C18A H18A 111.1 . . ?
C17A C18A H18D 111.1 . . ?
C19A C18A H18D 111.1 . . ?
H18A C18A H18D 109.1 . . ?
O20A C19A C18A 102.9(15) . . ?
O20A C19A C11A 106.7(15) . . ?
C18A C19A C11A 104.9(18) . . ?
O20A C19A H19A 113.8 . . ?
C18A C19A H19A 113.8 . . ?
C11A C19A H19A 113.8 . . ?
C21A O20A C19A 115.6(14) . . ?
O22A C21A O20A 123.3(16) . . ?
O22A C21A C25A 124.7(17) . . ?
O20A C21A C25A 112.0(13) . . ?
C24A N23A C28A 120.0 . . ?
C24A N23A Zn1A 116.5(5) . . ?
C28A N23A Zn1A 123.0(5) . . ?
N23A C24A C25A 120.0 . . ?
N23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A C21A 121.5(9) . . ?
C24A C25A C21A 118.5(9) . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A N23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
N23A C28A H28A 120.0 . . ?
O30A C29A N31A 131.8(16) . . ?
O30A C29A C7A 116.5(14) . . ?
N31A C29A C7A 111.5(14) . . ?
C29A N31A C32A 115.9(14) . . ?
C29A N31A H31A 122.1 . . ?
C32A N31A H31A 122.1 . . ?
C33A C32A N31A 115.6(13) . . ?
C33A C32A C40A 103.3(13) . . ?
N31A C32A C40A 117.1(14) . . ?
C33A C32A H32A 106.7 . . ?
N31A C32A H32A 106.7 . . ?
C40A C32A H32A 106.7 . . ?
C34A C33A C38A 113.1(17) . . ?
C34A C33A C32A 135.5(17) . . ?
C38A C33A C32A 111.3(14) . . ?
C33A C34A C35A 124(2) . . ?
C33A C34A H34A 118.1 . . ?
C35A C34A H34A 118.1 . . ?
C36A C35A C34A 118(2) . . ?
C36A C35A H35A 121.2 . . ?
C34A C35A H35A 121.2 . . ?
C35A C36A C37A 124.9(19) . . ?
C35A C36A H36A 117.5 . . ?
C37A C36A H36A 117.5 . . ?
C36A C37A C38A 113.1(15) . . ?
C36A C37A H37A 123.5 . . ?
C38A C37A H37A 123.5 . . ?
C33A C38A C37A 127.4(16) . . ?
C33A C38A C39A 109.2(14) . . ?
C37A C38A C39A 123.3(16) . . ?
C38A C39A C40A 103.3(14) . . ?
C38A C39A H39A 111.1 . . ?
C40A C39A H39A 111.1 . . ?
C38A C39A H39B 111.1 . . ?
C40A C39A H39B 111.1 . . ?
H39A C39A H39B 109.1 . . ?
C32A C40A O41A 109.5(13) . . ?
C32A C40A C39A 106.6(14) . . ?
O41A C40A C39A 104.7(12) . . ?
C32A C40A H40A 111.9 . . ?
O41A C40A H40A 111.9 . . ?
C39A C40A H40A 111.9 . . ?
C42A O41A C40A 119.8(15) . . ?
O43A C42A O41A 120.6(18) . . ?
O43A C42A C46A 121.1(18) . . ?
O41A C42A C46A 118.3(18) . . ?
C45A N44A C49A 120.0 . . ?
C46A C45A N44A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
N44A C45A H45A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A C42A 118.0(12) . . ?
C47A C46A C42A 121.8(12) . . ?
C48A C47A C46A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C47A C48A C49A 120.00(6) . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C48A C49A N44A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
N44A C49A H49A 120.0 . . ?
O51A C50A N52A 119.7(13) . . ?
O51A C50A C5A 120.8(11) . . ?
N52A C50A C5A 119.3(10) . . ?
C50A N52A C53A 124.4(11) . . ?
C50A N52A H52A 117.8 . . ?
C53A N52A H52A 117.8 . . ?
C54A C53A N52A 116.4(11) . . ?
C54A C53A C61A 101.0(9) . . ?
N52A C53A C61A 116.5(10) . . ?
C54A C53A H53A 107.5 . . ?
N52A C53A H53A 107.5 . . ?
C61A C53A H53A 107.5 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A C53A 128.7(7) . . ?
C59A C54A C53A 111.3(7) . . ?
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 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C58A C59A C60A 130.7(7) . . ?
C54A C59A C60A 109.3(7) . . ?
C59A C60A C61A 103.4(10) . . ?
C59A C60A H60A 111.1 . . ?
C61A C60A H60A 111.1 . . ?
C59A C60A H60B 111.1 . . ?
C61A C60A H60B 111.1 . . ?
H60A C60A H60B 109.0 . . ?
O62A C61A C60A 110.3(11) . . ?
O62A C61A C53A 106.0(11) . . ?
C60A C61A C53A 103.8(10) . . ?
O62A C61A H61A 112.1 . . ?
C60A C61A H61A 112.1 . . ?
C53A C61A H61A 112.1 . . ?
C63A O62A C61A 113.3(12) . . ?
O64A C63A O62A 126.7(14) . . ?
O64A C63A C67A 121.9(13) . . ?
O62A C63A C67A 111.2(11) . . ?
C66A N65A C70A 120.0 . . ?
C66A N65A Zn1A 116.6(5) . 1_455 ?
C70A N65A Zn1A 123.4(5) . 1_455 ?
N65A C66A C67A 120.0 . . ?
N65A C66A H66A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A C63A 125.1(7) . . ?
C66A C67A C63A 114.6(8) . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C70A C69A C68A 120.0 . . ?
C70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A C70A N65A 120.0 . . ?
C69A C70A H70A 120.0 . . ?
N65A C70A H70A 120.0 . . ?
O72A N71A O73A 110(2) . . ?
O72A N71A O74A 118.6(19) . . ?
O73A N71A O74A 131(2) . . ?
N71A O72A Zn1A 107.8(15) . . ?
O77A N76A O79A 112.0(18) . . ?
O77A N76A O78A 125(2) . . ?
O79A N76A O78A 123(2) . . ?
N76A O77A Zn1A 116.8(13) . . ?
N23B Zn1B N44B 108.3(4) . 1_545 ?
N23B Zn1B O77B 108.8(6) . . ?
N44B Zn1B O77B 102.4(6) 1_545 . ?
N23B Zn1B O72B 100.7(6) . . ?
N44B Zn1B O72B 139.7(6) 1_545 . ?
O77B Zn1B O72B 93.8(7) . . ?
N23B Zn1B O74B 147.9(6) . . ?
N44B Zn1B O74B 84.7(5) 1_545 . ?
O77B Zn1B O74B 96.2(7) . . ?
O72B Zn1B O74B 56.8(7) . . ?
C3B C2B C7B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C7B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C8B 126.3(8) . . ?
C4B C3B C8B 113.3(8) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B C29B 122.4(7) . . ?
C6B C5B C29B 117.5(7) . . ?
C7B C6B C5B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B C50B 124.8(8) . . ?
C2B C7B C50B 115.1(8) . . ?
O9B C8B N10B 123.9(14) . . ?
O9B C8B C3B 120.8(14) . . ?
N10B C8B C3B 115.0(13) . . ?
C8B N10B C11B 121.0(16) . . ?
C8B N10B H10B 119.5 . . ?
C11B N10B H10B 119.5 . . ?
C12B C11B C19B 112.6(18) . . ?
C12B C11B N10B 112.2(15) . . ?
C19B C11B N10B 112.9(16) . . ?
C12B C11B H11B 106.2 . . ?
C19B C11B H11B 106.2 . . ?
N10B C11B H11B 106.2 . . ?
C11B C12B C13B 129.7(12) . . ?
C11B C12B C17B 109.8(13) . . ?
C13B C12B C17B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C18B 132.2(11) . . ?
C12B C17B C18B 107.8(11) . . ?
C17B C18B C19B 104.6(15) . . ?
C17B C18B H18B 110.8 . . ?
C19B C18B H18B 110.8 . . ?
C17B C18B H18C 110.8 . . ?
C19B C18B H18C 110.8 . . ?
H18B C18B H18C 108.9 . . ?
C11B C19B O20B 109.7(14) . . ?
C11B C19B C18B 98.3(16) . . ?
O20B C19B C18B 106.2(16) . . ?
C11B C19B H19B 113.8 . . ?
O20B C19B H19B 113.8 . . ?
C18B C19B H19B 113.8 . . ?
C21B O20B C19B 111.4(14) . . ?
O22B C21B O20B 133.5(15) . . ?
O22B C21B C25B 115.8(16) . . ?
O20B C21B C25B 110.6(13) . . ?
C24B N23B C28B 120.0 . . ?
C24B N23B Zn1B 116.7(5) . . ?
C28B N23B Zn1B 122.9(5) . . ?
C25B C24B N23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
N23B C24B H24B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B C21B 115.6(10) . . ?
C26B C25B C21B 121.9(11) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B N23B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
N23B C28B H28B 120.0 . . ?
O30B C29B N31B 122.5(15) . . ?
O30B C29B C5B 121.4(13) . . ?
N31B C29B C5B 116.1(12) . . ?
C29B N31B C32B 121.2(12) . . ?
C29B N31B H31B 119.4 . . ?
C32B N31B H31B 119.4 . . ?
N31B C32B C33B 114.6(12) . . ?
N31B C32B C40B 111.7(11) . . ?
C33B C32B C40B 100.9(9) . . ?
N31B C32B H32B 109.8 . . ?
C33B C32B H32B 109.8 . . ?
C40B C32B H32B 109.8 . . ?
C34B C33B C38B 120.0 . . ?
C34B C33B C32B 130.2(7) . . ?
C38B C33B C32B 109.8(7) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B 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 128.4(8) . . ?
C33B C38B C39B 111.6(8) . . ?
C38B C39B C40B 104.8(12) . . ?
C38B C39B H39C 110.8 . . ?
C40B C39B H39C 110.8 . . ?
C38B C39B H39D 110.8 . . ?
C40B C39B H39D 110.8 . . ?
H39C C39B H39D 108.9 . . ?
O41B C40B C39B 111.9(12) . . ?
O41B C40B C32B 103.9(12) . . ?
C39B C40B C32B 97.0(11) . . ?
O41B C40B H40B 114.1 . . ?
C39B C40B H40B 114.1 . . ?
C32B C40B H40B 114.1 . . ?
C42B O41B C40B 111.7(13) . . ?
O43B C42B O41B 124.7(15) . . ?
O43B C42B C48B 126.3(16) . . ?
O41B C42B C48B 108.9(14) . . ?
C45B N44B C49B 120.0 . . ?
C45B N44B Zn1B 125.1(6) . 1_565 ?
C49B N44B Zn1B 114.0(6) . 1_565 ?
C46B C45B N44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
N44B C45B H45B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B C48B 120.0 . . ?
C46B C47B H47B 120.0 . . ?
C48B C47B H47B 120.0 . . ?
C49B C48B C47B 120.0 . . ?
C49B C48B C42B 114.4(11) . . ?
C47B C48B C42B 125.4(10) . . ?
C48B C49B N44B 120.0 . . ?
C48B C49B H49B 120.0 . . ?
N44B C49B H49B 120.0 . . ?
O51B C50B N52B 119.5(13) . . ?
O51B C50B C7B 125.8(13) . . ?
N52B C50B C7B 113.9(12) . . ?
C50B N52B C53B 122.8(11) . . ?
C50B N52B H52B 118.6 . . ?
C53B N52B H52B 118.6 . . ?
N52B C53B C54B 122.6(12) . . ?
N52B C53B C61B 114.5(12) . . ?
C54B C53B C61B 103.2(10) . . ?
N52B C53B H53B 105.0 . . ?
C54B C53B H53B 105.0 . . ?
C61B C53B H53B 105.0 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B C53B 129.7(8) . . ?
C59B C54B C53B 110.2(8) . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C54B 120.0 . . ?
C58B C59B C60B 130.1(9) . . ?
C54B C59B C60B 109.8(9) . . ?
C61B C60B C59B 106.8(15) . . ?
C61B C60B H60C 110.4 . . ?
C59B C60B H60C 110.4 . . ?
C61B C60B H60D 110.4 . . ?
C59B C60B H60D 110.4 . . ?
H60C C60B H60D 108.6 . . ?
C60B C61B O62B 109.3(14) . . ?
C60B C61B C53B 102.2(13) . . ?
O62B C61B C53B 101.1(12) . . ?
C60B C61B H61B 114.3 . . ?
O62B C61B H61B 114.3 . . ?
C53B C61B H61B 114.3 . . ?
C63B O62B C61B 114.1(12) . . ?
O64B C63B O62B 125.0(12) . . ?
O64B C63B C67B 122.6(14) . . ?
O62B C63B C67B 112.3(11) . . ?
C66B N65B C70B 120.0 . . ?
N65B C66B C67B 120.0 . . ?
N65B C66B H66B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C66B C67B C68B 120.0 . . ?
C66B C67B C63B 123.6(8) . . ?
C68B C67B C63B 116.2(8) . . ?
C69B C68B C67B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C68B C69B C70B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C70B C69B H69B 120.0 . . ?
C69B C70B N65B 120.0 . . ?
C69B C70B H70B 120.0 . . ?
N65B C70B H70B 120.0 . . ?
O72B N71B O74B 121.9(18) . . ?
O72B N71B O73B 110.7(19) . . ?
O74B N71B O73B 126(2) . . ?
N71B O72B Zn1B 94.1(13) . . ?
N71B O74B Zn1B 87.1(14) . . ?
O79B N76B O77B 119.2(19) . . ?
O79B N76B O78B 127(2) . . ?
O77B N76B O78B 109.2(19) . . ?
N76B O77B Zn1B 110.0(14) . . ?
O12C Zn1C O11C 97.5(7) . . ?
O12C Zn1C O3C 109.3(8) . . ?
O11C Zn1C O3C 105.9(7) . . ?
O12C Zn1C O7C 107.8(7) . . ?
O11C Zn1C O7C 97.8(6) . . ?
O3C Zn1C O7C 132.4(6) . . ?
O12C Zn1C O9C 90.5(7) . . ?
O11C Zn1C O9C 155.7(6) . . ?
O3C Zn1C O9C 92.8(7) . . ?
O7C Zn1C O9C 58.0(4) . . ?
O12C Zn1C O5C 159.8(7) . . ?
O11C Zn1C O5C 97.5(7) . . ?
O3C Zn1C O5C 53.4(6) . . ?
O7C Zn1C O5C 83.4(6) . . ?
O9C Zn1C O5C 81.1(7) . . ?
O4C N2C O5C 124(2) . . ?
O4C N2C O3C 121.3(19) . . ?
O5C N2C O3C 112.8(18) . . ?
N2C O3C Zn1C 105.3(13) . . ?
N2C O5C Zn1C 87.4(13) . . ?
O8C N6C O7C 117.9(12) . . ?
O8C N6C O9C 128.7(12) . . ?
O7C N6C O9C 113.5(11) . . ?
N6C O7C Zn1C 94.9(8) . . ?
N6C O9C Zn1C 93.6(8) . . ?

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
C7A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C8A 178.0(12) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C8A C3A C4A C5A -178.2(11) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C50A 173.5(10) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C50A C5A C6A C7A -173.5(10) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C2A C7A C29A 178.3(12) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C7A C29A -178.1(14) . . . . ?
C2A C3A C8A O9A -153.4(12) . . . . ?
C4A C3A C8A O9A 24.7(19) . . . . ?
C2A C3A C8A N10A 32.4(17) . . . . ?
C4A C3A C8A N10A -149.5(11) . . . . ?
O9A C8A N10A C11A 2(3) . . . . ?
C3A C8A N10A C11A 176.0(15) . . . . ?
C8A N10A C11A C12A -146.0(17) . . . . ?
C8A N10A C11A C19A 93.0(19) . . . . ?
N10A C11A C12A C13A 39(2) . . . . ?
C19A C11A C12A C13A 166.6(13) . . . . ?
N10A C11A C12A C17A -133.1(15) . . . . ?
C19A C11A C12A C17A -5.8(17) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A -172.0(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 -178(2) . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C11A C12A C17A C16A 173.0(16) . . . . ?
C13A C12A C17A C18A 178.0(18) . . . . ?
C11A C12A C17A C18A -9.0(18) . . . . ?
C16A C17A C18A C19A -162.1(14) . . . . ?
C12A C17A C18A C19A 20.1(19) . . . . ?
C17A C18A C19A O20A 89.1(19) . . . . ?
C17A C18A C19A C11A -22(2) . . . . ?
N10A C11A C19A O20A 37(2) . . . . ?
C12A C11A C19A O20A -91.1(17) . . . . ?
N10A C11A C19A C18A 146.2(17) . . . . ?
C12A C11A C19A C18A 17.7(19) . . . . ?
C18A C19A O20A C21A 158.6(17) . . . . ?
C11A C19A O20A C21A -91.3(19) . . . . ?
C19A O20A C21A O22A 1(3) . . . . ?
C19A O20A C21A C25A 179.6(15) . . . . ?
C28A N23A C24A C25A 0.0 . . . . ?
Zn1A N23A C24A C25A -171.9(9) . . . . ?
N23A C24A C25A C26A 0.0 . . . . ?
N23A C24A C25A C21A -179.6(14) . . . . ?
O22A C21A C25A C26A -167.4(17) . . . . ?
O20A C21A C25A C26A 14(2) . . . . ?
O22A C21A C25A C24A 12(3) . . . . ?
O20A C21A C25A C24A -166.7(12) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C21A C25A C26A C27A 179.6(15) . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A N23A 0.0 . . . . ?
C24A N23A C28A C27A 0.0 . . . . ?
Zn1A N23A C28A C27A 171.4(10) . . . . ?
C2A C7A C29A O30A 40(2) . . . . ?
C6A C7A C29A O30A -141.6(14) . . . . ?
C2A C7A C29A N31A -143.9(13) . . . . ?
C6A C7A C29A N31A 34(2) . . . . ?
O30A C29A N31A C32A -7(3) . . . . ?
C7A C29A N31A C32A 177.5(14) . . . . ?
C29A N31A C32A C33A -147.1(16) . . . . ?
C29A N31A C32A C40A 90.7(19) . . . . ?
N31A C32A C33A C34A 33(3) . . . . ?
C40A C32A C33A C34A 162(2) . . . . ?
N31A C32A C33A C38A -146.6(14) . . . . ?
C40A C32A C33A C38A -17.4(17) . . . . ?
C38A C33A C34A C35A 4(3) . . . . ?
C32A C33A C34A C35A -175.6(19) . . . . ?
C33A C34A C35A C36A -5(3) . . . . ?
C34A C35A C36A C37A 4(3) . . . . ?
C35A C36A C37A C38A -2(3) . . . . ?
C34A C33A C38A C37A -1(3) . . . . ?
C32A C33A C38A C37A 178.2(16) . . . . ?
C34A C33A C38A C39A -177.1(16) . . . . ?
C32A C33A C38A C39A 2.4(19) . . . . ?
C36A C37A C38A C33A 0(3) . . . . ?
C36A C37A C38A C39A 175.7(17) . . . . ?
C33A C38A C39A C40A 12.8(17) . . . . ?
C37A C38A C39A C40A -163.2(16) . . . . ?
C33A C32A C40A O41A -88.2(14) . . . . ?
N31A C32A C40A O41A 40.2(18) . . . . ?
C33A C32A C40A C39A 24.6(16) . . . . ?
N31A C32A C40A C39A 152.9(14) . . . . ?
C38A C39A C40A C32A -23.5(17) . . . . ?
C38A C39A C40A O41A 92.4(15) . . . . ?
C32A C40A O41A C42A -165.4(15) . . . . ?
C39A C40A O41A C42A 80.7(18) . . . . ?
C40A O41A C42A O43A 3(3) . . . . ?
C40A O41A C42A C46A -177.4(14) . . . . ?
C49A N44A C45A C46A 0.0 . . . . ?
N44A C45A C46A C47A 0.0 . . . . ?
N44A C45A C46A C42A 175.4(14) . . . . ?
O43A C42A C46A C45A -179.1(16) . . . . ?
O41A C42A C46A C45A 2(2) . . . . ?
O43A C42A C46A C47A -4(3) . . . . ?
O41A C42A C46A C47A 177.1(13) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C42A C46A C47A C48A -175.2(15) . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A N44A 0.0 . . . . ?
C45A N44A C49A C48A 0.0 . . . . ?
C4A C5A C50A O51A -153.9(11) . . . . ?
C6A C5A C50A O51A 19.6(16) . . . . ?
C4A C5A C50A N52A 30.6(16) . . . . ?
C6A C5A C50A N52A -155.9(10) . . . . ?
O51A C50A N52A C53A 7(2) . . . . ?
C5A C50A N52A C53A -177.2(11) . . . . ?
C50A N52A C53A C54A -116.6(13) . . . . ?
C50A N52A C53A C61A 124.4(14) . . . . ?
N52A C53A C54A C55A 33.5(14) . . . . ?
C61A C53A C54A C55A 160.6(8) . . . . ?
N52A C53A C54A C59A -146.2(8) . . . . ?
C61A C53A C54A C59A -19.1(10) . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C56A -179.7(11) . . . . ?
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 -179.6(11) . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C53A C54A C59A C58A 179.7(9) . . . . ?
C55A C54A C59A C60A 179.7(9) . . . . ?
C53A C54A C59A C60A -0.6(10) . . . . ?
C58A C59A C60A C61A -159.2(8) . . . . ?
C54A C59A C60A C61A 21.2(11) . . . . ?
C59A C60A C61A O62A 81.2(13) . . . . ?
C59A C60A C61A C53A -31.9(12) . . . . ?
C54A C53A C61A O62A -85.0(10) . . . . ?
N52A C53A C61A O62A 42.0(14) . . . . ?
C54A C53A C61A C60A 31.2(12) . . . . ?
N52A C53A C61A C60A 158.2(11) . . . . ?
C60A C61A O62A C63A 74.6(15) . . . . ?
C53A C61A O62A C63A -173.6(11) . . . . ?
C61A O62A C63A O64A 8(2) . . . . ?
C61A O62A C63A C67A -166.7(10) . . . . ?
C70A N65A C66A C67A 0.0 . . . . ?
Zn1A N65A C66A C67A -178.9(6) 1_455 . . . ?
N65A C66A C67A C68A 0.0 . . . . ?
N65A C66A C67A C63A -174.2(10) . . . . ?
O64A C63A C67A C68A -165.9(12) . . . . ?
O62A C63A C67A C68A 8.9(16) . . . . ?
O64A C63A C67A C66A 8.0(18) . . . . ?
O62A C63A C67A C66A -177.2(9) . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C63A C67A C68A C69A 173.6(11) . . . . ?
C67A C68A C69A C70A 0.0 . . . . ?
C68A C69A C70A N65A 0.0 . . . . ?
C66A N65A C70A C69A 0.0 . . . . ?
Zn1A N65A C70A C69A 178.8(7) 1_455 . . . ?
O73A N71A O72A Zn1A -170.8(18) . . . . ?
O74A N71A O72A Zn1A 2(3) . . . . ?
O79A N76A O77A Zn1A -15.5(12) . . . . ?
O78A N76A O77A Zn1A 164.1(12) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C7B C2B C3B C8B 172.2(11) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C8B C3B C4B C5B -173.1(9) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C29B 176.8(10) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C29B C5B C6B C7B -177.0(10) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C6B C7B C50B -176.2(11) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C2B C7B C50B 176.5(10) . . . . ?
C2B C3B C8B O9B -152.9(11) . . . . ?
C4B C3B C8B O9B 19.8(16) . . . . ?
C2B C3B C8B N10B 33.7(16) . . . . ?
C4B C3B C8B N10B -153.7(11) . . . . ?
O9B C8B N10B C11B 9(3) . . . . ?
C3B C8B N10B C11B -177.8(14) . . . . ?
C8B N10B C11B C12B -146.7(18) . . . . ?
C8B N10B C11B C19B 85(2) . . . . ?
C19B C11B C12B C13B 162.6(14) . . . . ?
N10B C11B C12B C13B 34(3) . . . . ?
C19B C11B C12B C17B -9(2) . . . . ?
N10B C11B C12B C17B -137.9(15) . . . . ?
C11B C12B C13B C14B -171(2) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
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 -178(2) . . . . ?
C11B C12B C17B C16B 172.7(17) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C11B C12B C17B C18B -8.8(17) . . . . ?
C13B C12B C17B C18B 178.5(16) . . . . ?
C16B C17B C18B C19B -159.4(14) . . . . ?
C12B C17B C18B C19B 22.4(17) . . . . ?
C12B C11B C19B O20B -88.7(19) . . . . ?
N10B C11B C19B O20B 40(2) . . . . ?
C12B C11B C19B C18B 22(2) . . . . ?
N10B C11B C19B C18B 150.2(16) . . . . ?
C17B C18B C19B C11B -25.0(18) . . . . ?
C17B C18B C19B O20B 88.3(17) . . . . ?
C11B C19B O20B C21B -92.7(18) . . . . ?
C18B C19B O20B C21B 162.0(15) . . . . ?
C19B O20B C21B O22B 0(3) . . . . ?
C19B O20B C21B C25B -175.7(13) . . . . ?
C28B N23B C24B C25B 0.0 . . . . ?
Zn1B N23B C24B C25B 172.7(9) . . . . ?
N23B C24B C25B C26B 0.0 . . . . ?
N23B C24B C25B C21B 162.5(15) . . . . ?
O22B C21B C25B C24B 37.0(19) . . . . ?
O20B C21B C25B C24B -146.5(12) . . . . ?
O22B C21B C25B C26B -160.9(12) . . . . ?
O20B C21B C25B C26B 15.7(19) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C21B C25B C26B C27B -161.4(16) . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B N23B 0.0 . . . . ?
C24B N23B C28B C27B 0.0 . . . . ?
Zn1B N23B C28B C27B -172.2(10) . . . . ?
C4B C5B C29B O30B -152.2(12) . . . . ?
C6B C5B C29B O30B 24.7(18) . . . . ?
C4B C5B C29B N31B 26.0(16) . . . . ?
C6B C5B C29B N31B -157.1(10) . . . . ?
O30B C29B N31B C32B -1(2) . . . . ?
C5B C29B N31B C32B -179.0(11) . . . . ?
C29B N31B C32B C33B -124.9(14) . . . . ?
C29B N31B C32B C40B 121.2(14) . . . . ?
N31B C32B C33B C34B 35.0(14) . . . . ?
C40B C32B C33B C34B 155.2(9) . . . . ?
N31B C32B C33B C38B -147.5(9) . . . . ?
C40B C32B C33B C38B -27.3(11) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C35B 177.3(11) . . . . ?
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 177.4(12) . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C32B C33B C38B C37B -177.8(9) . . . . ?
C34B C33B C38B C39B -177.8(10) . . . . ?
C32B C33B C38B C39B 4.4(11) . . . . ?
C37B C38B C39B C40B -155.3(9) . . . . ?
C33B C38B C39B C40B 22.3(13) . . . . ?
C38B C39B C40B O41B 72.4(15) . . . . ?
C38B C39B C40B C32B -35.6(13) . . . . ?
N31B C32B C40B O41B 44.6(15) . . . . ?
C33B C32B C40B O41B -77.6(12) . . . . ?
N31B C32B C40B C39B 159.3(12) . . . . ?
C33B C32B C40B C39B 37.1(13) . . . . ?
C39B C40B O41B C42B 78.7(17) . . . . ?
C32B C40B O41B C42B -177.7(12) . . . . ?
C40B O41B C42B O43B 10(2) . . . . ?
C40B O41B C42B C48B -166.7(12) . . . . ?
C49B N44B C45B C46B 0.0 . . . . ?
Zn1B N44B C45B C46B -168.1(8) 1_565 . . . ?
N44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B C49B 0.0 . . . . ?
C46B C47B C48B C42B 173.6(14) . . . . ?
O43B C42B C48B C49B 0(2) . . . . ?
O41B C42B C48B C49B 177.1(10) . . . . ?
O43B C42B C48B C47B -173.8(17) . . . . ?
O41B C42B C48B C47B 3.2(19) . . . . ?
C47B C48B C49B N44B 0.0 . . . . ?
C42B C48B C49B N44B -174.3(13) . . . . ?
C45B N44B C49B C48B 0.0 . . . . ?
Zn1B N44B C49B C48B 169.4(7) 1_565 . . . ?
C6B C7B C50B O51B -139.8(14) . . . . ?
C2B C7B C50B O51B 43.9(19) . . . . ?
C6B C7B C50B N52B 29.8(17) . . . . ?
C2B C7B C50B N52B -146.6(10) . . . . ?
O51B C50B N52B C53B -19(2) . . . . ?
C7B C50B N52B C53B 171.2(12) . . . . ?
C50B N52B C53B C54B -136.8(14) . . . . ?
C50B N52B C53B C61B 97.1(16) . . . . ?
N52B C53B C54B C55B 31.7(19) . . . . ?
C61B C53B C54B C55B 162.6(10) . . . . ?
N52B C53B C54B C59B -149.7(11) . . . . ?
C61B C53B C54B C59B -18.7(12) . . . . ?
C59B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C56B 178.5(13) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C54B 0.0 . . . . ?
C57B C58B C59B C60B 177.1(15) . . . . ?
C55B C54B C59B C58B 0.0 . . . . ?
C53B C54B C59B C58B -178.8(11) . . . . ?
C55B C54B C59B C60B -177.7(12) . . . . ?
C53B C54B C59B C60B 3.6(12) . . . . ?
C58B C59B C60B C61B -161.8(11) . . . . ?
C54B C59B C60B C61B 15.6(16) . . . . ?
C59B C60B C61B O62B 81.2(16) . . . . ?
C59B C60B C61B C53B -25.3(16) . . . . ?
N52B C53B C61B C60B 162.9(13) . . . . ?
C54B C53B C61B C60B 27.2(15) . . . . ?
N52B C53B C61B O62B 50.1(15) . . . . ?
C54B C53B C61B O62B -85.5(12) . . . . ?
C60B C61B O62B C63B 84.7(17) . . . . ?
C53B C61B O62B C63B -168.0(12) . . . . ?
C61B O62B C63B O64B 6(2) . . . . ?
C61B O62B C63B C67B -178.6(12) . . . . ?
C70B N65B C66B C67B 0.0 . . . . ?
N65B C66B C67B C68B 0.0 . . . . ?
N65B C66B C67B C63B 175.3(12) . . . . ?
O64B C63B C67B C66B 176.8(13) . . . . ?
O62B C63B C67B C66B 1.6(17) . . . . ?
O64B C63B C67B C68B -8(2) . . . . ?
O62B C63B C67B C68B 177.0(10) . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C63B C67B C68B C69B -175.6(11) . . . . ?
C67B C68B C69B C70B 0.0 . . . . ?
C68B C69B C70B N65B 0.0 . . . . ?
C66B N65B C70B C69B 0.0 . . . . ?
O74B N71B O72B Zn1B -5(2) . . . . ?
O73B N71B O72B Zn1B -173.2(17) . . . . ?
O72B N71B O74B Zn1B 5(2) . . . . ?
O73B N71B O74B Zn1B 171(2) . . . . ?
O79B N76B O77B Zn1B 1(3) . . . . ?
O78B N76B O77B Zn1B 160.3(19) . . . . ?
O4C N2C O3C Zn1C 175.9(18) . . . . ?
O5C N2C O3C Zn1C 11(2) . . . . ?
O4C N2C O5C Zn1C -173(2) . . . . ?
O3C N2C O5C Zn1C -9.0(19) . . . . ?
O8C N6C O7C Zn1C -177.6(8) . . . . ?
O9C N6C O7C Zn1C 2.5(9) . . . . ?
O8C N6C O9C Zn1C 177.6(9) . . . . ?
O7C N6C O9C Zn1C -2.5(9) . . . . ?

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 O4C 0.88 2.17 3.02(2) 161.5 5_565 yes
N52A H52A O9B 0.88 2.14 2.993(16) 164.1 5_455 yes
N31B H31B O9A 0.88 2.12 2.930(15) 153.2 6_664 yes
N52B H52B O8C 0.88 2.27 3.003(17) 140.7 6_554 yes

_refine_diff_density_max         1.850
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.151



























































####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZnNO32_1S2R_air
_database_code_depnum_ccdc_archive 'CCDC 2092952'
loop_
_audit_author_name
_audit_author_address
'Dongwon Kim'
;Pusan National University
South Korea
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_ZnNO32_1S2R_air     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01957 Ang.  
RESPONSE: This low bond precision would be caused by deterioration based 
on partial structure deformation from initial structure.
;
_vrf_PLAT987_ZnNO32_1S2R_air     
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Both treatments carried out and did refine under resolved condition, 
however, still this warning was arosen. It seems to be related to deterioration 
by partial structure deformation and showed up multiple twin law as Alert G 
level.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H84 N18 O38 Zn3'
_chemical_formula_weight         2438.04

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'

_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   15.1763(5)
_cell_length_b                   15.1763(5)
_cell_length_c                   84.264(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16807.6(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             7512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70092
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_theta_min         2.478
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             19589
_reflns_number_gt                14681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.979
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX software'
_computing_cell_refinement       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4894 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.060(6)
_chemical_absolute_configuration .
_refine_ls_number_reflns         19589
_refine_ls_number_parameters     1523
_refine_ls_number_restraints     3014
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.1409
_refine_ls_wR_factor_ref         0.3564
_refine_ls_wR_factor_gt          0.3414
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004

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 0.2831(3) 0.2287(2) 0.41336(6) 0.0546(8) Uani 1 1 d D U . . .
Zn2 Zn 0.4359(2) 0.6499(2) 0.51245(6) 0.0450(7) Uani 1 1 d . U . . .
Zn3 Zn 0.5330(4) 1.0070(4) 0.62316(4) 0.0979(15) Uani 1 1 d D U . . .
N11 N 0.2659(9) 0.3100(12) 0.44032(19) 0.062(4) Uani 1 1 d D U . . .
O12 O 0.2760(15) 0.3355(12) 0.42567(18) 0.059(3) Uani 1 1 d D U . . .
O13 O 0.2538(19) 0.2231(14) 0.4444(2) 0.077(5) Uani 1 1 d D U . . .
O14 O 0.2682(17) 0.3734(14) 0.4505(2) 0.067(5) Uani 1 1 d D U . . .
N15 N 0.122(3) 0.065(3) 0.4000(5) 0.055(3) Uani 0.52(2) 1 d D U P A 1
O16 O 0.142(3) 0.129(2) 0.4115(4) 0.053(3) Uani 0.52(2) 1 d D U P A 1
O17 O 0.200(3) 0.086(3) 0.3912(4) 0.055(5) Uani 0.52(2) 1 d D U P A 1
O18 O 0.037(2) -0.011(3) 0.3973(4) 0.060(5) Uani 0.52(2) 1 d D U P A 1
N21 N 0.6436(17) 0.7637(19) 0.5277(3) 0.049(4) Uani 0.81(2) 1 d D U P B 1
O22 O 0.5491(16) 0.7354(17) 0.5280(3) 0.048(4) Uani 0.81(2) 1 d D U P B 1
O23 O 0.6729(19) 0.7046(18) 0.5210(3) 0.061(5) Uani 0.81(2) 1 d D U P B 1
O24 O 0.7030(17) 0.8288(16) 0.5374(3) 0.054(5) Uani 0.81(2) 1 d D U P B 1
N31 N 0.413(5) 0.832(4) 0.6063(8) 0.072(5) Uani 0.307(15) 1 d D U P C 1
O32 O 0.486(5) 0.860(2) 0.6167(7) 0.071(4) Uani 0.307(15) 1 d D U P C 1
O33 O 0.398(5) 0.904(4) 0.6013(7) 0.068(7) Uani 0.307(15) 1 d D U P C 1
O34 O 0.384(5) 0.752(4) 0.5985(7) 0.069(6) Uani 0.307(15) 1 d D U P C 1
N35 N 0.454(4) 1.073(6) 0.6475(8) 0.108(8) Uani 0.370(16) 1 d D U P C 1
O36 O 0.421(3) 1.019(6) 0.6348(8) 0.108(8) Uani 0.370(16) 1 d D U P C 1
O37 O 0.551(4) 1.133(6) 0.6476(9) 0.109(9) Uani 0.370(16) 1 d D U P C 1
O38 O 0.397(5) 1.093(6) 0.6559(8) 0.106(9) Uani 0.370(16) 1 d D U P C 1
N15D N 0.158(5) 0.058(4) 0.3964(10) 0.055(4) Uani 0.27(2) 1 d D U P A 2
O16D O 0.151(3) 0.131(4) 0.4032(8) 0.055(3) Uani 0.27(2) 1 d D U P A 2
O17D O 0.237(5) 0.085(5) 0.3873(8) 0.054(6) Uani 0.27(2) 1 d D U P A 2
O18D O 0.087(5) -0.034(3) 0.3960(8) 0.057(5) Uani 0.27(2) 1 d D U P A 2
N21D N 0.615(5) 0.741(6) 0.5299(9) 0.049(4) Uani 0.19(2) 1 d D U P B 2
O22D O 0.517(5) 0.700(7) 0.5319(10) 0.047(4) Uani 0.19(2) 1 d D U P B 2
O23D O 0.652(6) 0.811(6) 0.5191(10) 0.050(6) Uani 0.19(2) 1 d D U P B 2
O24D O 0.651(6) 0.682(6) 0.5309(11) 0.051(7) Uani 0.19(2) 1 d D U P B 2
N31D N 0.502(2) 0.8741(16) 0.59800(18) 0.074(4) Uani 0.693(15) 1 d D U P C 2
O32D O 0.5673(18) 0.9646(17) 0.60407(13) 0.069(4) Uani 0.693(15) 1 d D U P C 2
O33D O 0.436(2) 0.882(2) 0.5888(3) 0.074(5) Uani 0.693(15) 1 d D U P C 2
O34D O 0.464(3) 0.802(2) 0.6079(3) 0.079(6) Uani 0.693(15) 1 d D U P C 2
N35D N 0.509(3) 1.070(5) 0.6564(4) 0.109(8) Uani 0.630(16) 1 d D U P C 2
O36D O 0.497(4) 1.076(3) 0.6413(3) 0.110(8) Uani 0.630(16) 1 d D U P C 2
O37D O 0.596(3) 1.095(4) 0.6625(5) 0.110(9) Uani 0.630(16) 1 d D U P C 2
O38D O 0.436(3) 1.036(4) 0.6663(5) 0.109(9) Uani 0.630(16) 1 d D U P C 2
N15E N 0.117(5) 0.051(6) 0.4020(8) 0.055(4) Uani 0.201(19) 1 d D U P A 3
O16E O 0.216(4) 0.102(4) 0.4000(8) 0.055(4) Uani 0.201(19) 1 d D U P A 3
O17E O 0.068(6) 0.087(7) 0.3942(9) 0.055(5) Uani 0.201(19) 1 d D U P A 3
O18E O 0.087(6) 0.015(7) 0.4158(8) 0.055(5) Uani 0.201(19) 1 d D U P A 3
N25 N 0.5478(17) 0.6348(16) 0.4902(2) 0.043(3) Uani 1 1 d . U . . .
O26 O 0.5310(14) 0.7041(13) 0.4928(2) 0.046(3) Uani 1 1 d . U . . .
O27 O 0.4993(13) 0.5543(13) 0.49793(19) 0.043(3) Uani 1 1 d . U . . .
O28 O 0.5942(14) 0.6297(15) 0.4787(2) 0.052(4) Uani 1 1 d . U . . .
O29 O 0.3706(12) 0.5391(10) 0.52700(17) 0.039(3) Uani 1 1 d D U . . .
O30 O 0.3098(14) 0.5503(16) 0.49884(18) 0.070(6) Uani 1 1 d D U . . .
C2A C 0.4865(10) 0.7273(8) 0.43373(13) 0.024(3) Uani 1 1 d G U . . .
H2A H 0.477458 0.784379 0.432288 0.029 Uiso 1 1 calc R U . . .
C3A C 0.5379(10) 0.7039(8) 0.42235(11) 0.025(3) Uani 1 1 d DG U . . .
C4A C 0.5511(10) 0.6204(9) 0.42445(12) 0.024(3) Uani 1 1 d G U . . .
H4A H 0.586219 0.604381 0.416673 0.029 Uiso 1 1 calc R U . . .
C5A C 0.5129(10) 0.5603(8) 0.43795(14) 0.024(3) Uani 1 1 d G U . . .
C6A C 0.4615(10) 0.5837(8) 0.44933(12) 0.025(3) Uani 1 1 d G U . . .
H6A H 0.435352 0.542579 0.458550 0.030 Uiso 1 1 calc R U . . .
C7A C 0.4483(10) 0.6672(9) 0.44722(12) 0.024(3) Uani 1 1 d G U . . .
C8A C 0.5712(16) 0.7700(15) 0.40743(19) 0.031(3) Uani 1 1 d D U . . .
O9A O 0.5299(12) 0.8217(11) 0.40472(17) 0.036(3) Uani 1 1 d . U . . .
N10A N 0.6318(15) 0.7625(15) 0.3985(2) 0.037(3) Uani 1 1 d . U . . .
H10A H 0.660370 0.727367 0.401661 0.044 Uiso 1 1 calc R U . . .
C11A C 0.658(2) 0.811(2) 0.3825(3) 0.045(3) Uani 1 1 d . U . . .
H11A H 0.663531 0.879606 0.383182 0.054 Uiso 1 1 calc R U . . .
C12A C 0.7465(13) 0.8209(17) 0.37445(19) 0.057(3) Uani 1 1 d G U . . .
C13A C 0.8385(15) 0.8414(18) 0.38117(16) 0.067(4) Uani 1 1 d G U . . .
H13A H 0.850174 0.855824 0.392184 0.080 Uiso 1 1 calc R U . . .
C14A C 0.9134(12) 0.8408(18) 0.3718(2) 0.068(4) Uani 1 1 d G U . . .
H14A H 0.976315 0.854841 0.376342 0.081 Uiso 1 1 calc R U . . .
C15A C 0.8964(13) 0.8198(18) 0.3556(2) 0.068(4) Uani 1 1 d G U . . .
H15A H 0.947564 0.819361 0.349202 0.082 Uiso 1 1 calc R U . . .
C16A C 0.8043(15) 0.7993(17) 0.34892(16) 0.063(4) Uani 1 1 d G U . . .
H16A H 0.792672 0.784863 0.337903 0.075 Uiso 1 1 calc R U . . .
C17A C 0.7294(12) 0.7999(16) 0.3583(2) 0.057(4) Uani 1 1 d G U . . .
C18A C 0.628(2) 0.783(2) 0.3551(3) 0.055(4) Uani 1 1 d . U . . .
H18A H 0.594144 0.731066 0.346670 0.066 Uiso 1 1 calc R U . . .
H18B H 0.630540 0.846663 0.351785 0.066 Uiso 1 1 calc R U . . .
C19A C 0.572(2) 0.745(2) 0.3711(3) 0.046(3) Uani 1 1 d . U . . .
H19A H 0.512893 0.755658 0.372111 0.055 Uiso 1 1 calc R U . . .
O20A O 0.5433(13) 0.6414(13) 0.37175(19) 0.041(3) Uani 1 1 d . U . . .
C21A C 0.4595(19) 0.578(2) 0.3807(3) 0.041(3) Uani 1 1 d . U . . .
O22A O 0.4165(14) 0.6096(13) 0.3885(2) 0.047(4) Uani 1 1 d . U . . .
C23A C 0.3871(13) 0.4135(11) 0.39386(16) 0.043(3) Uani 1 1 d G U . . .
H23A H 0.363002 0.440989 0.401763 0.051 Uiso 1 1 calc R U . . .
C24A C 0.4422(14) 0.4729(9) 0.38101(18) 0.048(3) Uani 1 1 d G U . . .
C25A C 0.4774(13) 0.4327(11) 0.36945(17) 0.051(4) Uani 1 1 d G U . . .
H25A H 0.515060 0.473358 0.360664 0.061 Uiso 1 1 calc R U . . .
C26A C 0.4575(14) 0.3331(12) 0.37075(17) 0.054(4) Uani 1 1 d G U . . .
H26A H 0.481565 0.305664 0.362850 0.065 Uiso 1 1 calc R U . . .
C27A C 0.4024(14) 0.2737(9) 0.38361(19) 0.054(4) Uani 1 1 d G U . . .
H27A H 0.388789 0.205631 0.384493 0.065 Uiso 1 1 calc R U . . .
N28A N 0.3672(12) 0.3139(10) 0.39516(15) 0.046(3) Uani 1 1 d G U . . .
C29A C 0.5318(17) 0.4741(17) 0.4389(2) 0.030(3) Uani 1 1 d . U . . .
O30A O 0.5235(13) 0.4181(13) 0.42765(19) 0.041(3) Uani 1 1 d . U . . .
N31A N 0.5490(13) 0.4485(13) 0.45407(19) 0.029(3) Uani 1 1 d D U . . .
H31A H 0.543543 0.480104 0.462437 0.035 Uiso 1 1 calc R U . . .
C32A C 0.5743(17) 0.3741(15) 0.4559(2) 0.031(3) Uani 1 1 d D U . . .
H32A H 0.598253 0.364068 0.445375 0.037 Uiso 1 1 calc R U . . .
C33A C 0.6614(10) 0.4015(10) 0.46797(16) 0.031(3) Uani 1 1 d G U . . .
C34A C 0.7434(11) 0.4954(8) 0.47220(17) 0.038(3) Uani 1 1 d G U . . .
H34A H 0.750689 0.555967 0.467671 0.045 Uiso 1 1 calc R U . . .
C35A C 0.8148(10) 0.5006(8) 0.48307(18) 0.042(4) Uani 1 1 d G U . . .
H35A H 0.870838 0.564710 0.485960 0.050 Uiso 1 1 calc R U . . .
C36A C 0.8042(10) 0.4119(10) 0.48970(17) 0.043(4) Uani 1 1 d G U . . .
H36A H 0.852954 0.415446 0.497126 0.051 Uiso 1 1 calc R U . . .
C37A C 0.7222(11) 0.3180(8) 0.48547(17) 0.037(3) Uani 1 1 d G U . . .
H37A H 0.714921 0.257437 0.490003 0.044 Uiso 1 1 calc R U . . .
C38A C 0.6508(9) 0.3128(8) 0.47461(17) 0.033(3) Uani 1 1 d G U . . .
C39A C 0.5579(18) 0.2260(17) 0.4683(2) 0.034(3) Uani 1 1 d . U . . .
H39A H 0.521627 0.175540 0.476842 0.040 Uiso 1 1 calc R U . . .
H39B H 0.574619 0.192395 0.459730 0.040 Uiso 1 1 calc R U . . .
C40A C 0.4936(17) 0.2670(17) 0.4622(2) 0.032(3) Uani 1 1 d . U . . .
H40A H 0.446673 0.223334 0.453554 0.038 Uiso 1 1 calc R U . . .
O41A O 0.4381(11) 0.2850(11) 0.47513(16) 0.031(3) Uani 1 1 d . U . . .
C42A C 0.3510(17) 0.2062(17) 0.4782(2) 0.031(3) Uani 1 1 d . U . . .
O43A O 0.3098(12) 0.1218(12) 0.47281(18) 0.035(3) Uani 1 1 d . U . . .
C44A C 0.3422(8) 0.3232(7) 0.49891(14) 0.027(3) Uani 1 1 d G U . . .
H44A H 0.402159 0.377745 0.494432 0.032 Uiso 1 1 calc R U . . .
C45A C 0.3010(9) 0.2259(9) 0.49261(13) 0.027(3) Uani 1 1 d G U . . .
C46A C 0.2132(9) 0.1461(7) 0.49916(15) 0.029(3) Uani 1 1 d G U . . .
H46A H 0.185078 0.079539 0.494855 0.035 Uiso 1 1 calc R U . . .
C47A C 0.1667(8) 0.1636(8) 0.51202(15) 0.032(3) Uani 1 1 d G U . . .
H47A H 0.106727 0.109106 0.516500 0.039 Uiso 1 1 calc R U . . .
C48A C 0.2079(9) 0.2610(9) 0.51832(14) 0.031(3) Uani 1 1 d G U . . .
H48A H 0.176090 0.272993 0.527112 0.037 Uiso 1 1 calc R U . . .
N49A N 0.2956(9) 0.3408(7) 0.51177(14) 0.032(3) Uani 1 1 d DG U . . .
C50A C 0.3861(15) 0.6832(15) 0.4602(2) 0.021(3) Uani 1 1 d . U . . .
O51A O 0.3211(11) 0.6106(11) 0.46541(16) 0.034(3) Uani 1 1 d D U . . .
N52A N 0.4092(14) 0.7733(13) 0.46285(19) 0.027(3) Uani 1 1 d . U . . .
H52A H 0.461329 0.823026 0.457871 0.033 Uiso 1 1 calc R U . . .
C53A C 0.3462(18) 0.7991(17) 0.4750(2) 0.033(3) Uani 1 1 d . U . . .
H53A H 0.307993 0.738383 0.481998 0.040 Uiso 1 1 calc R U . . .
C54A C 0.4196(9) 0.8861(9) 0.48533(16) 0.032(3) Uani 1 1 d G U . . .
C55A C 0.5186(10) 0.9186(10) 0.49025(17) 0.037(3) Uani 1 1 d G U . . .
H55A H 0.553388 0.885311 0.486458 0.045 Uiso 1 1 calc R U . . .
C56A C 0.5668(8) 0.9999(11) 0.50072(17) 0.035(3) Uani 1 1 d G U . . .
H56A H 0.634478 1.022127 0.504080 0.042 Uiso 1 1 calc R U . . .
C57A C 0.5159(10) 1.0486(9) 0.50627(16) 0.038(3) Uani 1 1 d G U . . .
H57A H 0.548867 1.104169 0.513421 0.045 Uiso 1 1 calc R U . . .
C58A C 0.4169(10) 1.0161(10) 0.50135(17) 0.037(3) Uani 1 1 d G U . . .
H58A H 0.382164 1.049397 0.505139 0.044 Uiso 1 1 calc R U . . .
C59A C 0.3688(8) 0.9348(10) 0.49088(17) 0.033(3) Uani 1 1 d G U . . .
C60A C 0.2632(16) 0.8836(16) 0.4842(2) 0.028(3) Uani 1 1 d . U . . .
H60A H 0.242824 0.933604 0.480951 0.033 Uiso 1 1 calc R U . . .
H60B H 0.212854 0.834732 0.491801 0.033 Uiso 1 1 calc R U . . .
C61A C 0.2763(17) 0.8287(16) 0.4696(2) 0.029(3) Uani 1 1 d . U . . .
H61A H 0.210261 0.769191 0.466176 0.035 Uiso 1 1 calc R U . . .
O62A O 0.3280(11) 0.9026(11) 0.45656(16) 0.031(2) Uani 1 1 d . U . . .
C63A C 0.2838(18) 0.9392(17) 0.4499(3) 0.033(3) Uani 1 1 d . U . . .
O64A O 0.1880(13) 0.9091(12) 0.45206(19) 0.043(4) Uani 1 1 d . U . . .
C65A C 0.2947(8) 1.0731(11) 0.43148(18) 0.044(4) Uani 1 1 d G U . . .
H65A H 0.224120 1.049221 0.432737 0.052 Uiso 1 1 calc R U . . .
C66A C 0.3390(10) 1.0238(9) 0.43917(17) 0.038(3) Uani 1 1 d G U . . .
C67A C 0.4423(10) 1.0587(10) 0.43734(17) 0.034(3) Uani 1 1 d G U . . .
H67A H 0.472605 1.025070 0.442588 0.041 Uiso 1 1 calc R U . . .
C68A C 0.5013(8) 1.1429(11) 0.42782(18) 0.038(3) Uani 1 1 d G U . . .
H68A H 0.571944 1.166698 0.426564 0.046 Uiso 1 1 calc R U . . .
C69A C 0.4570(10) 1.1921(9) 0.42013(17) 0.042(3) Uani 1 1 d G U . . .
H69A H 0.497372 1.249589 0.413626 0.051 Uiso 1 1 calc R U . . .
N70A N 0.3537(10) 1.1572(10) 0.42196(17) 0.044(3) Uani 1 1 d G U . . .
C2B C 0.5806(10) 0.7484(9) 0.57108(13) 0.026(3) Uani 1 1 d G U . . .
H2B H 0.548946 0.760795 0.562317 0.031 Uiso 1 1 calc R U . . .
C3B C 0.6455(10) 0.8281(7) 0.58093(15) 0.028(3) Uani 1 1 d G U . . .
C4B C 0.6919(10) 0.8099(8) 0.59375(14) 0.030(3) Uani 1 1 d G U . . .
H4B H 0.736236 0.864378 0.600486 0.036 Uiso 1 1 calc R U . . .
C5B C 0.6733(10) 0.7119(9) 0.59672(13) 0.031(3) Uani 1 1 d DG U . . .
C6B C 0.6083(11) 0.6322(7) 0.58687(15) 0.030(3) Uani 1 1 d G U . . .
H6B H 0.595634 0.565266 0.588898 0.035 Uiso 1 1 calc R U . . .
C7B C 0.5620(10) 0.6504(7) 0.57405(14) 0.028(3) Uani 1 1 d DG U . . .
C8B C 0.6667(18) 0.9341(17) 0.5781(3) 0.035(3) Uani 1 1 d . U . . .
O9B O 0.6712(15) 0.9902(14) 0.58956(19) 0.049(4) Uani 1 1 d . U . . .
N10B N 0.6840(14) 0.9657(13) 0.5627(2) 0.029(3) Uani 1 1 d . U . . .
H10B H 0.678460 0.924797 0.554835 0.035 Uiso 1 1 calc R U . . .
C11B C 0.7126(19) 1.0721(19) 0.5600(3) 0.040(3) Uani 1 1 d . U . . .
H11B H 0.748942 1.114652 0.569424 0.049 Uiso 1 1 calc R U . . .
C12B C 0.7722(13) 1.1186(13) 0.54519(16) 0.043(3) Uani 1 1 d G U . . .
C13B C 0.8490(14) 1.1088(14) 0.5379(2) 0.056(4) Uani 1 1 d G U . . .
H13B H 0.872717 1.067587 0.542608 0.067 Uiso 1 1 calc R U . . .
C14B C 0.8911(13) 1.1592(15) 0.5237(2) 0.062(4) Uani 1 1 d G U . . .
H14B H 0.943577 1.152475 0.518741 0.074 Uiso 1 1 calc R U . . .
C15B C 0.8564(14) 1.2194(14) 0.51684(17) 0.059(4) Uani 1 1 d G U . . .
H15B H 0.885134 1.253895 0.507146 0.071 Uiso 1 1 calc R U . . .
C16B C 0.7796(14) 1.2293(13) 0.52413(19) 0.049(4) Uani 1 1 d G U . . .
H16B H 0.755828 1.270425 0.519417 0.059 Uiso 1 1 calc R U . . .
C17B C 0.7375(12) 1.1788(13) 0.53830(18) 0.043(3) Uani 1 1 d G U . . .
C18B C 0.6447(19) 1.1715(19) 0.5457(3) 0.036(3) Uani 1 1 d . U . . .
H18C H 0.592632 1.160206 0.537609 0.044 Uiso 1 1 calc R U . . .
H18D H 0.661090 1.232934 0.551957 0.044 Uiso 1 1 calc R U . . .
C19B C 0.6100(19) 1.0765(18) 0.5565(3) 0.038(3) Uani 1 1 d . U . . .
H19B H 0.574717 1.078905 0.566340 0.046 Uiso 1 1 calc R U . . .
O20B O 0.5471(13) 0.9892(13) 0.54659(19) 0.045(3) Uani 1 1 d . U . . .
C21B C 0.448(2) 0.968(2) 0.5446(3) 0.045(3) Uani 1 1 d D U . . .
O22B O 0.4191(16) 1.0171(16) 0.5511(2) 0.062(5) Uani 1 1 d D U . . .
C23B C 0.4292(10) 0.8241(13) 0.5297(2) 0.053(4) Uani 1 1 d G U . . .
H23B H 0.500088 0.850744 0.531220 0.064 Uiso 1 1 calc R U . . .
C24B C 0.3816(13) 0.8732(11) 0.5364(2) 0.054(3) Uani 1 1 d G U . . .
C25B C 0.2778(13) 0.8342(14) 0.5342(2) 0.059(4) Uani 1 1 d G U . . .
H25B H 0.245272 0.867710 0.538816 0.071 Uiso 1 1 calc R U . . .
C26B C 0.2216(10) 0.7460(14) 0.5254(2) 0.061(4) Uani 1 1 d G U . . .
H26B H 0.150667 0.719359 0.523910 0.073 Uiso 1 1 calc R U . . .
C27B C 0.2692(12) 0.6969(11) 0.5187(2) 0.060(4) Uani 1 1 d G U . . .
H27B H 0.230772 0.636699 0.512658 0.072 Uiso 1 1 calc R U . . .
N28B N 0.3730(12) 0.7359(12) 0.5209(2) 0.054(4) Uani 1 1 d G U . . .
C29B C 0.7154(16) 0.6875(12) 0.6116(2) 0.035(3) Uani 1 1 d D U . . .
O30B O 0.6689(12) 0.6012(10) 0.61681(17) 0.039(4) Uani 1 1 d D U . . .
N31B N 0.8113(15) 0.7604(15) 0.6155(2) 0.037(3) Uani 1 1 d D U . . .
H31B H 0.842225 0.819487 0.610563 0.044 Uiso 1 1 calc R U . . .
C32B C 0.861(2) 0.735(2) 0.6284(3) 0.048(3) Uani 1 1 d D U . . .
H32B H 0.836818 0.660925 0.629183 0.058 Uiso 1 1 calc R U . . .
C33B C 0.9824(11) 0.8042(16) 0.6225(2) 0.062(4) Uani 1 1 d G U . . .
C34B C 1.0310(15) 0.8161(17) 0.60807(18) 0.068(4) Uani 1 1 d G U . . .
H34B H 0.992269 0.784104 0.598827 0.081 Uiso 1 1 calc R U . . .
C35B C 1.1364(15) 0.8749(18) 0.60710(19) 0.075(5) Uani 1 1 d G U . . .
H35B H 1.169611 0.883028 0.597207 0.090 Uiso 1 1 calc R U . . .
C36B C 1.1931(11) 0.9217(17) 0.6206(2) 0.078(5) Uani 1 1 d G U . . .
H36B H 1.265132 0.961860 0.619964 0.093 Uiso 1 1 calc R U . . .
C37B C 1.1445(14) 0.9098(17) 0.6351(2) 0.070(4) Uani 1 1 d G U . . .
H37B H 1.183311 0.941770 0.644341 0.084 Uiso 1 1 calc R U . . .
C38B C 1.0392(14) 0.8510(17) 0.63606(17) 0.063(4) Uani 1 1 d DG U . . .
C39B C 0.981(2) 0.824(2) 0.6507(3) 0.057(4) Uani 1 1 d D U . . .
H39C H 1.000982 0.883361 0.657619 0.068 Uiso 1 1 calc R U . . .
H39D H 0.986196 0.770259 0.656613 0.068 Uiso 1 1 calc R U . . .
C40B C 0.871(2) 0.783(2) 0.6435(3) 0.052(3) Uani 1 1 d . U . . .
H40B H 0.821810 0.729191 0.650873 0.063 Uiso 1 1 calc R U . . .
O41B O 0.8514(15) 0.8676(15) 0.6438(2) 0.056(3) Uani 1 1 d . U . . .
C42B C 0.750(3) 0.846(3) 0.6438(4) 0.061(4) Uani 1 1 d . U . . .
O43B O 0.6773(16) 0.7595(15) 0.6438(2) 0.062(5) Uani 1 1 d . U . . .
C44B C 0.6688(15) 0.9263(13) 0.6328(3) 0.074(4) Uani 1 1 d G U . . .
H44B H 0.619073 0.861047 0.629062 0.089 Uiso 1 1 calc R U . . .
C45B C 0.7561(17) 0.9392(15) 0.6403(3) 0.069(4) Uani 1 1 d G U . . .
C46B C 0.8288(14) 1.0347(17) 0.6457(3) 0.077(4) Uani 1 1 d G U . . .
H46B H 0.888470 1.043450 0.650834 0.093 Uiso 1 1 calc R U . . .
C47B C 0.8142(16) 1.1174(14) 0.6437(3) 0.082(5) Uani 1 1 d G U . . .
H47B H 0.863905 1.182725 0.647458 0.099 Uiso 1 1 calc R U . . .
C48B C 0.7269(18) 1.1046(14) 0.6363(3) 0.080(4) Uani 1 1 d G U . . .
H48B H 0.716924 1.161162 0.634883 0.096 Uiso 1 1 calc R U . . .
N49B N 0.6542(15) 1.0091(17) 0.6308(3) 0.084(4) Uani 1 1 d G U . . .
C50B C 0.4888(14) 0.5645(13) 0.5632(2) 0.027(3) Uani 1 1 d D U . . .
O51B O 0.4210(10) 0.5699(10) 0.55678(15) 0.024(3) Uani 1 1 d . U . . .
N52B N 0.5004(14) 0.4821(14) 0.5625(2) 0.031(3) Uani 1 1 d . U . . .
H52B H 0.550235 0.481049 0.567726 0.037 Uiso 1 1 calc R U . . .
C53B C 0.4292(16) 0.3950(17) 0.5532(2) 0.029(3) Uani 1 1 d . U . . .
H53B H 0.373498 0.407121 0.549519 0.035 Uiso 1 1 calc R U . . .
C54B C 0.4745(11) 0.3752(10) 0.53911(14) 0.031(3) Uani 1 1 d G U . . .
C55B C 0.5461(11) 0.4378(7) 0.52797(16) 0.035(3) Uani 1 1 d G U . . .
H55B H 0.577919 0.509637 0.528963 0.042 Uiso 1 1 calc R U . . .
C56B C 0.5711(11) 0.3952(10) 0.51538(15) 0.043(4) Uani 1 1 d G U . . .
H56B H 0.620096 0.438016 0.507772 0.052 Uiso 1 1 calc R U . . .
C57B C 0.5246(12) 0.2901(10) 0.51393(15) 0.041(3) Uani 1 1 d G U . . .
H57B H 0.541689 0.261047 0.505330 0.049 Uiso 1 1 calc R U . . .
C58B C 0.4529(11) 0.2275(8) 0.52507(17) 0.040(3) Uani 1 1 d G U . . .
H58B H 0.421104 0.155698 0.524080 0.048 Uiso 1 1 calc R U . . .
C59B C 0.4279(10) 0.2701(9) 0.53766(15) 0.037(3) Uani 1 1 d G U . . .
C60B C 0.3498(17) 0.2125(17) 0.5505(2) 0.031(3) Uani 1 1 d . U . . .
H60C H 0.279337 0.186956 0.546797 0.037 Uiso 1 1 calc R U . . .
H60D H 0.356474 0.155503 0.554892 0.037 Uiso 1 1 calc R U . . .
C61B C 0.3821(15) 0.2959(16) 0.5620(2) 0.029(3) Uani 1 1 d D U . . .
H61B H 0.323915 0.286860 0.568703 0.035 Uiso 1 1 calc R U . . .
O62B O 0.4656(11) 0.2963(11) 0.57190(16) 0.029(2) Uani 1 1 d D U . . .
C63B C 0.4411(17) 0.2235(17) 0.5817(2) 0.033(3) Uani 1 1 d . U . . .
O64B O 0.3537(12) 0.1609(14) 0.5856(2) 0.046(4) Uani 1 1 d . U . . .
C65B C 0.5059(8) 0.1323(11) 0.59785(18) 0.044(4) Uani 1 1 d G U . . .
H65B H 0.437886 0.087473 0.601112 0.052 Uiso 1 1 calc R U . . .
C66B C 0.5274(9) 0.2131(12) 0.58776(18) 0.038(3) Uani 1 1 d G U . . .
C67B C 0.6270(11) 0.2787(10) 0.58300(17) 0.041(3) Uani 1 1 d G U . . .
H67B H 0.641639 0.333910 0.576099 0.049 Uiso 1 1 calc R U . . .
C68B C 0.7051(8) 0.2636(11) 0.58832(19) 0.045(4) Uani 1 1 d G U . . .
H68B H 0.773168 0.308452 0.585064 0.054 Uiso 1 1 calc R U . . .
C69B C 0.6837(10) 0.1828(12) 0.59841(19) 0.049(4) Uani 1 1 d G U . . .
H69B H 0.737058 0.172505 0.602052 0.058 Uiso 1 1 calc R U . . .
N70B N 0.5841(11) 0.1172(10) 0.60318(17) 0.050(4) Uani 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O16 1.91(3) . ?
Zn1 O12 1.972(12) . ?
Zn1 O16D 1.99(3) . ?
Zn1 N28A 2.000(11) . ?
Zn1 N70A 2.00(8) 1_545 ?
Zn1 O16E 2.01(3) . ?
Zn2 O29 1.909(15) . ?
Zn2 O22D 1.96(9) . ?
Zn2 O22 2.03(2) . ?
Zn2 O26 2.079(17) . ?
Zn2 N28B 2.090(13) . ?
Zn2 O30 2.090(19) . ?
Zn2 O27 2.435(17) . ?
Zn3 O32D 1.8982(15) . ?
Zn3 N49B 1.933(17) . ?
Zn3 O32 2.045(15) . ?
Zn3 O36 2.046(15) . ?
Zn3 O36D 2.073(15) . ?
Zn3 N70B 2.22(11) 1_565 ?
N11 O14 1.277(13) . ?
N11 O12 1.280(12) . ?
N11 O13 1.285(13) . ?
N15 O18 1.25(2) . ?
N15 O17 1.29(3) . ?
N15 O16 1.30(2) . ?
N21 O24 1.25(2) . ?
N21 O22 1.28(2) . ?
N21 O23 1.31(2) . ?
N31 O34 1.25(3) . ?
N31 O33 1.29(3) . ?
N31 O32 1.30(3) . ?
N35 O38 1.26(3) . ?
N35 O37 1.29(3) . ?
N35 O36 1.29(3) . ?
N15D O18D 1.27(3) . ?
N15D O17D 1.30(3) . ?
N15D O16D 1.31(3) . ?
N21D O24D 1.28(3) . ?
N21D O23D 1.30(3) . ?
N21D O22D 1.31(3) . ?
N31D O34D 1.27(2) . ?
N31D O33D 1.32(2) . ?
N31D O32D 1.33(2) . ?
N35D O38D 1.27(3) . ?
N35D O37D 1.29(3) . ?
N35D O36D 1.30(2) . ?
N15E O18E 1.27(3) . ?
N15E O17E 1.30(3) . ?
N15E O16E 1.31(3) . ?
N25 O26 1.22(3) . ?
N25 O28 1.22(3) . ?
N25 O27 1.25(3) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.3900 . ?
C3A C8A 1.528(13) . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9500 . ?
C5A C6A 1.3900 . ?
C5A C29A 1.48(2) . ?
C6A C7A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A C50A 1.54(2) . ?
C8A N10A 1.24(3) . ?
C8A O9A 1.25(3) . ?
N10A C11A 1.49(3) . ?
N10A H10A 0.8800 . ?
C11A C12A 1.45(3) . ?
C11A C19A 1.52(4) . ?
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 1.45(3) . ?
C18A C19A 1.55(4) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A O20A 1.40(3) . ?
C19A H19A 1.0000 . ?
O20A C21A 1.37(3) . ?
C21A O22A 1.18(3) . ?
C21A C24A 1.49(3) . ?
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 O30A 1.24(3) . ?
C29A N31A 1.39(3) . ?
N31A C32A 1.37(2) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.55(2) . ?
C32A C40A 1.56(3) . ?
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 1.46(3) . ?
C39A C40A 1.49(3) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A O41A 1.49(3) . ?
C40A H40A 1.0000 . ?
O41A C42A 1.29(3) . ?
C42A O43A 1.20(3) . ?
C42A C45A 1.54(2) . ?
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 1.14(2) . ?
C50A N52A 1.25(3) . ?
N52A C53A 1.58(3) . ?
N52A H52A 0.8800 . ?
C53A C61A 1.42(3) . ?
C53A C54A 1.51(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 1.50(2) . ?
C60A C61A 1.55(3) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A O62A 1.49(3) . ?
C61A H61A 1.0000 . ?
O62A C63A 1.20(3) . ?
C63A O64A 1.30(3) . ?
C63A C66A 1.45(2) . ?
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 1.49(2) . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B C29B 1.537(18) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9500 . ?
C7B C50B 1.526(13) . ?
C8B O9B 1.26(3) . ?
C8B N10B 1.37(3) . ?
N10B C11B 1.47(3) . ?
N10B H10B 0.8800 . ?
C11B C12B 1.49(3) . ?
C11B C19B 1.62(3) . ?
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 1.49(3) . ?
C18B C19B 1.56(3) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B O20B 1.45(3) . ?
C19B H19B 1.0000 . ?
O20B C21B 1.38(3) . ?
C21B O22B 1.17(2) . ?
C21B C24B 1.46(3) . ?
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 1.216(13) . ?
C29B N31B 1.36(3) . ?
N31B C32B 1.48(2) . ?
N31B H31B 0.8800 . ?
C32B C40B 1.43(4) . ?
C32B C33B 1.67(3) . ?
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 1.45(2) . ?
C39B C40B 1.57(4) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B O41B 1.47(3) . ?
C40B H40B 1.0000 . ?
O41B C42B 1.41(4) . ?
C42B O43B 1.22(4) . ?
C42B C45B 1.39(4) . ?
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 1.20(2) . ?
C50B N52B 1.35(3) . ?
N52B C53B 1.45(3) . ?
N52B H52B 0.8800 . ?
C53B C54B 1.47(2) . ?
C53B C61B 1.50(3) . ?
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 1.52(2) . ?
C60B C61B 1.46(3) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B O62B 1.518(19) . ?
C61B H61B 1.0000 . ?
O62B C63B 1.28(3) . ?
C63B O64B 1.23(3) . ?
C63B C66B 1.49(2) . ?
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_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
O16 Zn1 O12 101.1(11) . . ?
O12 Zn1 O16D 112.9(17) . . ?
O16 Zn1 N28A 123.2(12) . . ?
O12 Zn1 N28A 98.7(7) . . ?
O16D Zn1 N28A 103(2) . . ?
O16 Zn1 N70A 107(3) . 1_545 ?
O12 Zn1 N70A 121(3) . 1_545 ?
N28A Zn1 N70A 107(3) . 1_545 ?
O12 Zn1 O16E 151(2) . . ?
N28A Zn1 O16E 92(2) . . ?
N70A Zn1 O16E 81(4) 1_545 . ?
O29 Zn2 O22D 76(2) . . ?
O29 Zn2 O22 92.9(8) . . ?
O29 Zn2 O26 144.3(7) . . ?
O22D Zn2 O26 110(2) . . ?
O22 Zn2 O26 93.6(8) . . ?
O29 Zn2 N28B 97.7(7) . . ?
O22D Zn2 N28B 82(2) . . ?
O22 Zn2 N28B 83.5(8) . . ?
O26 Zn2 N28B 117.9(7) . . ?
O29 Zn2 O30 80.3(7) . . ?
O22D Zn2 O30 155(2) . . ?
O22 Zn2 O30 173.0(8) . . ?
O26 Zn2 O30 93.0(7) . . ?
N28B Zn2 O30 95.7(8) . . ?
O29 Zn2 O27 89.1(6) . . ?
O22D Zn2 O27 107(2) . . ?
O22 Zn2 O27 104.1(7) . . ?
O26 Zn2 O27 55.4(6) . . ?
N28B Zn2 O27 169.6(6) . . ?
O30 Zn2 O27 77.6(7) . . ?
O32D Zn3 N49B 82.4(10) . . ?
N49B Zn3 O32 85.2(16) . . ?
N49B Zn3 O36 131(2) . . ?
O32 Zn3 O36 112(3) . . ?
O32D Zn3 O36D 168.7(14) . . ?
N49B Zn3 O36D 103.6(14) . . ?
O32D Zn3 N70B 64.0(19) . 1_565 ?
N49B Zn3 N70B 106(3) . 1_565 ?
O32 Zn3 N70B 115(3) . 1_565 ?
O36 Zn3 N70B 107(3) . 1_565 ?
O36D Zn3 N70B 105(2) . 1_565 ?
O14 N11 O12 117.9(16) . . ?
O14 N11 O13 121.9(18) . . ?
O12 N11 O13 120.2(16) . . ?
N11 O12 Zn1 107.9(11) . . ?
O18 N15 O17 121(3) . . ?
O18 N15 O16 125(3) . . ?
O17 N15 O16 113(3) . . ?
N15 O16 Zn1 114(2) . . ?
O24 N21 O22 120(2) . . ?
O24 N21 O23 118(2) . . ?
O22 N21 O23 119(2) . . ?
N21 O22 Zn2 130.8(17) . . ?
O34 N31 O33 121(4) . . ?
O34 N31 O32 120(4) . . ?
O33 N31 O32 115(4) . . ?
N31 O32 Zn3 108(3) . . ?
O38 N35 O37 121(4) . . ?
O38 N35 O36 122(4) . . ?
O37 N35 O36 113(4) . . ?
N35 O36 Zn3 112(3) . . ?
O18D N15D O17D 119(4) . . ?
O18D N15D O16D 124(4) . . ?
O17D N15D O16D 116(4) . . ?
N15D O16D Zn1 110(4) . . ?
O24D N21D O23D 118(4) . . ?
O24D N21D O22D 117(4) . . ?
O23D N21D O22D 114(4) . . ?
N21D O22D Zn2 115(6) . . ?
O34D N31D O33D 115(3) . . ?
O34D N31D O32D 115.0(19) . . ?
O33D N31D O32D 110(2) . . ?
N31D O32D Zn3 119.3(12) . . ?
O38D N35D O37D 115(3) . . ?
O38D N35D O36D 124(3) . . ?
O37D N35D O36D 122(3) . . ?
N35D O36D Zn3 128(4) . . ?
O18E N15E O17E 119(4) . . ?
O18E N15E O16E 115(4) . . ?
O17E N15E O16E 115(4) . . ?
N15E O16E Zn1 112(5) . . ?
O26 N25 O28 125(2) . . ?
O26 N25 O27 118(2) . . ?
O28 N25 O27 115(2) . . ?
N25 O26 Zn2 101.8(14) . . ?
N25 O27 Zn2 83.9(12) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C7A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A C8A 116.3(11) . . ?
C4A C3A C8A 123.5(11) . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C29A 124.8(10) . . ?
C4A C5A C29A 115.2(10) . . ?
C7A C6A C5A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A C50A 115.6(10) . . ?
C2A C7A C50A 124.4(9) . . ?
N10A C8A O9A 125.3(15) . . ?
N10A C8A C3A 117.2(17) . . ?
O9A C8A C3A 117.3(17) . . ?
C8A N10A C11A 122.0(19) . . ?
C8A N10A H10A 119.0 . . ?
C11A N10A H10A 119.0 . . ?
C12A C11A N10A 118(2) . . ?
C12A C11A C19A 102.3(19) . . ?
N10A C11A C19A 108(2) . . ?
C12A C11A H11A 109.1 . . ?
N10A C11A H11A 109.1 . . ?
C19A C11A H11A 109.1 . . ?
C17A C12A C13A 120.0 . . ?
C17A C12A C11A 112.2(15) . . ?
C13A C12A C11A 127.6(15) . . ?
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 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C12A C17A C16A 120.0 . . ?
C12A C17A C18A 106.5(15) . . ?
C16A C17A C18A 133.5(15) . . ?
C17A C18A C19A 103(2) . . ?
C17A C18A H18A 111.1 . . ?
C19A C18A H18A 111.1 . . ?
C17A C18A H18B 111.1 . . ?
C19A C18A H18B 111.1 . . ?
H18A C18A H18B 109.0 . . ?
O20A C19A C11A 114(2) . . ?
O20A C19A C18A 105(2) . . ?
C11A C19A C18A 100(2) . . ?
O20A C19A H19A 112.2 . . ?
C11A C19A H19A 112.3 . . ?
C18A C19A H19A 112.3 . . ?
C21A O20A C19A 117.6(19) . . ?
O22A C21A O20A 122(2) . . ?
O22A C21A C24A 126(2) . . ?
O20A C21A C24A 111.1(19) . . ?
C24A C23A N28A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
N28A C23A H23A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A C21A 115.8(13) . . ?
C25A C24A C21A 124.2(13) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A N28A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
N28A C27A H27A 120.0 . . ?
C27A N28A C23A 120.0 . . ?
C27A N28A Zn1 120.9(7) . . ?
C23A N28A Zn1 119.0(7) . . ?
O30A C29A N31A 118.7(19) . . ?
O30A C29A C5A 124.5(17) . . ?
N31A C29A C5A 116.4(16) . . ?
C32A N31A C29A 120.1(17) . . ?
C32A N31A H31A 119.9 . . ?
C29A N31A H31A 119.9 . . ?
N31A C32A C33A 114.0(16) . . ?
N31A C32A C40A 119.9(19) . . ?
C33A C32A C40A 100.3(14) . . ?
N31A C32A H32A 107.3 . . ?
C33A C32A H32A 107.3 . . ?
C40A C32A H32A 107.3 . . ?
C34A C33A C38A 120.0 . . ?
C34A C33A C32A 130.5(10) . . ?
C38A C33A C32A 109.5(10) . . ?
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 . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A 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 131.3(12) . . ?
C33A C38A C39A 108.7(12) . . ?
C38A C39A C40A 106.7(17) . . ?
C38A C39A H39A 110.4 . . ?
C40A C39A H39A 110.4 . . ?
C38A C39A H39B 110.4 . . ?
C40A C39A H39B 110.4 . . ?
H39A C39A H39B 108.6 . . ?
O41A C40A C39A 111.7(16) . . ?
O41A C40A C32A 106.2(16) . . ?
C39A C40A C32A 102.5(18) . . ?
O41A C40A H40A 112.0 . . ?
C39A C40A H40A 112.0 . . ?
C32A C40A H40A 112.0 . . ?
C42A O41A C40A 112.8(16) . . ?
O43A C42A O41A 131(2) . . ?
O43A C42A C45A 117.4(18) . . ?
O41A C42A C45A 110.7(16) . . ?
C45A C44A N49A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
N49A C44A H44A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A C42A 120.3(11) . . ?
C46A C45A C42A 119.7(11) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
N49A C48A C47A 120.0 . . ?
N49A C48A H48A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C48A N49A C44A 120.0 . . ?
O51A C50A N52A 129(2) . . ?
O51A C50A C7A 115.1(16) . . ?
N52A C50A C7A 116.1(17) . . ?
C50A N52A C53A 120.9(18) . . ?
C50A N52A H52A 119.5 . . ?
C53A N52A H52A 119.5 . . ?
C61A C53A C54A 104.4(17) . . ?
C61A C53A N52A 121.1(17) . . ?
C54A C53A N52A 108.5(16) . . ?
C61A C53A H53A 107.4 . . ?
C54A C53A H53A 107.4 . . ?
N52A C53A H53A 107.4 . . ?
C55A C54A C59A 120.0 . . ?
C55A C54A C53A 132.7(12) . . ?
C59A C54A C53A 107.3(12) . . ?
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 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C54A C59A C58A 120.0 . . ?
C54A C59A C60A 109.3(11) . . ?
C58A C59A C60A 130.6(11) . . ?
C59A C60A C61A 100.7(15) . . ?
C59A C60A H60A 111.6 . . ?
C61A C60A H60A 111.6 . . ?
C59A C60A H60B 111.6 . . ?
C61A C60A H60B 111.6 . . ?
H60A C60A H60B 109.4 . . ?
C53A C61A O62A 106.2(17) . . ?
C53A C61A C60A 103.7(17) . . ?
O62A C61A C60A 110.0(17) . . ?
C53A C61A H61A 112.2 . . ?
O62A C61A H61A 112.2 . . ?
C60A C61A H61A 112.2 . . ?
C63A O62A C61A 119.1(18) . . ?
O62A C63A O64A 124(2) . . ?
O62A C63A C66A 119(2) . . ?
O64A C63A C66A 116.5(18) . . ?
C66A C65A N70A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
N70A C65A H65A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A C63A 123.2(13) . . ?
C67A C66A C63A 116.7(12) . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
N70A C69A C68A 120.0 . . ?
N70A C69A H69A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C69A N70A C65A 120.0 . . ?
C69A N70A Zn1 124.1(7) . 1_565 ?
C65A N70A Zn1 115.7(7) . 1_565 ?
C3B C2B C7B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C7B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B C8B 121.4(11) . . ?
C4B C3B C8B 118.6(11) . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B C29B 118.5(10) . . ?
C4B C5B C29B 121.2(10) . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B C50B 121.5(10) . . ?
C2B C7B C50B 118.5(10) . . ?
O9B C8B N10B 124(2) . . ?
O9B C8B C3B 121.0(18) . . ?
N10B C8B C3B 115.3(18) . . ?
C8B N10B C11B 115.6(18) . . ?
C8B N10B H10B 122.2 . . ?
C11B N10B H10B 122.2 . . ?
N10B C11B C12B 115.1(19) . . ?
N10B C11B C19B 108.3(19) . . ?
C12B C11B C19B 101.3(17) . . ?
N10B C11B H11B 110.6 . . ?
C12B C11B H11B 110.6 . . ?
C19B C11B H11B 110.6 . . ?
C13B C12B C17B 120.0 . . ?
C13B C12B C11B 131.4(14) . . ?
C17B C12B C11B 108.6(14) . . ?
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 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C12B 120.0 . . ?
C16B C17B C18B 123.8(12) . . ?
C12B C17B C18B 115.5(13) . . ?
C17B C18B C19B 100.5(17) . . ?
C17B C18B H18C 111.7 . . ?
C19B C18B H18C 111.7 . . ?
C17B C18B H18D 111.7 . . ?
C19B C18B H18D 111.7 . . ?
H18C C18B H18D 109.4 . . ?
O20B C19B C18B 106.0(17) . . ?
O20B C19B C11B 105.9(18) . . ?
C18B C19B C11B 104.9(19) . . ?
O20B C19B H19B 113.1 . . ?
C18B C19B H19B 113.1 . . ?
C11B C19B H19B 113.1 . . ?
C21B O20B C19B 114.9(19) . . ?
O22B C21B O20B 121(2) . . ?
O22B C21B C24B 123(2) . . ?
O20B C21B C24B 114.9(19) . . ?
C24B C23B N28B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
N28B C23B H23B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B C21B 115.7(15) . . ?
C25B C24B C21B 124.2(14) . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B 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 117.6(9) . . ?
C23B N28B Zn2 122.1(9) . . ?
O30B C29B N31B 127.0(18) . . ?
O30B C29B C5B 117.7(16) . . ?
N31B C29B C5B 113.9(13) . . ?
C29B N31B C32B 116.3(19) . . ?
C29B N31B H31B 121.8 . . ?
C32B N31B H31B 121.8 . . ?
C40B C32B N31B 118(2) . . ?
C40B C32B C33B 98(2) . . ?
N31B C32B C33B 99.6(17) . . ?
C40B C32B H32B 113.1 . . ?
N31B C32B H32B 113.1 . . ?
C33B C32B H32B 113.1 . . ?
C34B C33B C38B 120.00(6) . . ?
C34B C33B C32B 133.3(14) . . ?
C38B C33B C32B 106.6(14) . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C37B 120.00(7) . . ?
C35B C36B H36B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C37B C38B C33B 120.0 . . ?
C37B C38B C39B 125.1(17) . . ?
C33B C38B C39B 114.5(17) . . ?
C38B C39B C40B 99(2) . . ?
C38B C39B H39C 111.9 . . ?
C40B C39B H39C 111.9 . . ?
C38B C39B H39D 111.9 . . ?
C40B C39B H39D 111.9 . . ?
H39C C39B H39D 109.6 . . ?
C32B C40B O41B 116(2) . . ?
C32B C40B C39B 112(2) . . ?
O41B C40B C39B 107(2) . . ?
C32B C40B H40B 107.4 . . ?
O41B C40B H40B 107.4 . . ?
C39B C40B H40B 107.4 . . ?
C42B O41B C40B 119(2) . . ?
O43B C42B C45B 131(3) . . ?
O43B C42B O41B 122(3) . . ?
C45B C42B O41B 105(3) . . ?
C45B C44B N49B 120.00(8) . . ?
C45B C44B H44B 120.0 . . ?
N49B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B C42B 127(2) . . ?
C44B C45B C42B 112(2) . . ?
C45B C46B C47B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C46B C47B C48B 120.00(7) . . ?
C46B C47B H47B 120.0 . . ?
C48B 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 112.3(12) . . ?
C44B N49B Zn3 127.3(12) . . ?
O51B C50B N52B 124.1(15) . . ?
O51B C50B C7B 119.6(15) . . ?
N52B C50B C7B 116.0(15) . . ?
C50B N52B C53B 118.8(16) . . ?
C50B N52B H52B 120.6 . . ?
C53B N52B H52B 120.6 . . ?
N52B C53B C54B 114.3(17) . . ?
N52B C53B C61B 114.2(16) . . ?
C54B C53B C61B 103.3(16) . . ?
N52B C53B H53B 108.2 . . ?
C54B C53B H53B 108.2 . . ?
C61B C53B H53B 108.2 . . ?
C55B C54B C59B 120.0 . . ?
C55B C54B C53B 133.5(12) . . ?
C59B C54B C53B 106.5(12) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C59B C58B C57B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C58B C59B C54B 120.0 . . ?
C58B C59B C60B 126.4(11) . . ?
C54B C59B C60B 113.6(11) . . ?
C61B C60B C59B 98.3(16) . . ?
C61B C60B H60C 112.1 . . ?
C59B C60B H60C 112.1 . . ?
C61B C60B H60D 112.1 . . ?
C59B C60B H60D 112.1 . . ?
H60C C60B H60D 109.7 . . ?
C60B C61B C53B 109.2(16) . . ?
C60B C61B O62B 106.5(16) . . ?
C53B C61B O62B 106.8(16) . . ?
C60B C61B H61B 111.4 . . ?
C53B C61B H61B 111.4 . . ?
O62B C61B H61B 111.4 . . ?
C63B O62B C61B 118.2(17) . . ?
O64B C63B O62B 125(2) . . ?
O64B C63B C66B 119.5(19) . . ?
O62B C63B C66B 115.0(18) . . ?
C66B C65B N70B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
N70B C65B H65B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B C63B 118.3(13) . . ?
C67B C66B C63B 121.6(12) . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
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 127.1(7) . 1_545 ?
C65B N70B Zn3 111.3(7) . 1_545 ?

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 174.4(13) . . . . ?
O13 N11 O12 Zn1 -5.7(13) . . . . ?
O18 N15 O16 Zn1 174(4) . . . . ?
O17 N15 O16 Zn1 -6(6) . . . . ?
O24 N21 O22 Zn2 170(2) . . . . ?
O23 N21 O22 Zn2 -31(4) . . . . ?
O34 N31 O32 Zn3 167(7) . . . . ?
O33 N31 O32 Zn3 9(9) . . . . ?
O38 N35 O36 Zn3 177(7) . . . . ?
O37 N35 O36 Zn3 21(10) . . . . ?
O18D N15D O16D Zn1 143(8) . . . . ?
O17D N15D O16D Zn1 -49(9) . . . . ?
O24D N21D O22D Zn2 -90(8) . . . . ?
O23D N21D O22D Zn2 52(8) . . . . ?
O34D N31D O32D Zn3 -45(3) . . . . ?
O33D N31D O32D Zn3 87(3) . . . . ?
N49B Zn3 O32D N31D 119(2) . . . . ?
O36D Zn3 O32D N31D -118(8) . . . . ?
N70B Zn3 O32D N31D -130(4) 1_565 . . . ?
O38D N35D O36D Zn3 -120(6) . . . . ?
O37D N35D O36D Zn3 57(9) . . . . ?
O18E N15E O16E Zn1 -64(8) . . . . ?
O17E N15E O16E Zn1 80(8) . . . . ?
O28 N25 O26 Zn2 173(2) . . . . ?
O27 N25 O26 Zn2 8(2) . . . . ?
O26 N25 O27 Zn2 -6(2) . . . . ?
O28 N25 O27 Zn2 -173.5(19) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C7A C2A C3A C8A 176.2(14) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C8A C3A C4A C5A -175.9(15) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C29A -179.7(14) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C29A C5A C6A C7A 179.7(16) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C5A C6A C7A C50A 177.4(13) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C3A C2A C7A C50A -177.2(14) . . . . ?
C2A C3A C8A N10A 167.7(16) . . . . ?
C4A C3A C8A N10A -16(2) . . . . ?
C2A C3A C8A O9A -17(2) . . . . ?
C4A C3A C8A O9A 159.0(14) . . . . ?
O9A C8A N10A C11A -4(4) . . . . ?
C3A C8A N10A C11A 170.8(19) . . . . ?
C8A N10A C11A C12A 165(2) . . . . ?
C8A N10A C11A C19A -79(3) . . . . ?
N10A C11A C12A C17A 139.2(19) . . . . ?
C19A C11A C12A C17A 20(2) . . . . ?
N10A C11A C12A C13A -36(3) . . . . ?
C19A C11A C12A C13A -155.3(17) . . . . ?
C17A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C14A 175(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C13A C12A C17A C16A 0.0 . . . . ?
C11A C12A C17A C16A -176(2) . . . . ?
C13A C12A C17A C18A -180(2) . . . . ?
C11A C12A C17A C18A 4(2) . . . . ?
C15A C16A C17A C12A 0.0 . . . . ?
C15A C16A C17A C18A 179(3) . . . . ?
C12A C17A C18A C19A -27(2) . . . . ?
C16A C17A C18A C19A 153.5(19) . . . . ?
C12A C11A C19A O20A 77(2) . . . . ?
N10A C11A C19A O20A -49(3) . . . . ?
C12A C11A C19A C18A -34(3) . . . . ?
N10A C11A C19A C18A -160(2) . . . . ?
C17A C18A C19A O20A -80(2) . . . . ?
C17A C18A C19A C11A 38(3) . . . . ?
C11A C19A O20A C21A 98(2) . . . . ?
C18A C19A O20A C21A -153(2) . . . . ?
C19A O20A C21A O22A -5(3) . . . . ?
C19A O20A C21A C24A -176.5(18) . . . . ?
N28A C23A C24A C25A 0.0 . . . . ?
N28A C23A C24A C21A -179.9(18) . . . . ?
O22A C21A C24A C23A -15(3) . . . . ?
O20A C21A C24A C23A 156.6(14) . . . . ?
O22A C21A C24A C25A 165.5(19) . . . . ?
O20A C21A C24A C25A -23(2) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C21A C24A C25A C26A 179.9(19) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A N28A 0.0 . . . . ?
C26A C27A N28A C23A 0.0 . . . . ?
C26A C27A N28A Zn1 177.6(12) . . . . ?
C24A C23A N28A C27A 0.0 . . . . ?
C24A C23A N28A Zn1 -177.7(12) . . . . ?
C6A C5A C29A O30A 138.2(18) . . . . ?
C4A C5A C29A O30A -42(3) . . . . ?
C6A C5A C29A N31A -34(2) . . . . ?
C4A C5A C29A N31A 145.3(15) . . . . ?
O30A C29A N31A C32A 12(3) . . . . ?
C5A C29A N31A C32A -175.4(18) . . . . ?
C29A N31A C32A C33A 136.5(19) . . . . ?
C29A N31A C32A C40A -105(2) . . . . ?
N31A C32A C33A C34A -30(2) . . . . ?
C40A C32A C33A C34A -159.4(13) . . . . ?
N31A C32A C33A C38A 152.3(14) . . . . ?
C40A C32A C33A C38A 22.8(15) . . . . ?
C38A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A C35A -177.6(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 -178.8(18) . . . . ?
C34A C33A C38A C37A 0.0 . . . . ?
C32A C33A C38A C37A 178.1(13) . . . . ?
C34A C33A C38A C39A 179.1(15) . . . . ?
C32A C33A C38A C39A -2.8(15) . . . . ?
C37A C38A C39A C40A 159.1(13) . . . . ?
C33A C38A C39A C40A -19.8(18) . . . . ?
C38A C39A C40A O41A -80(2) . . . . ?
C38A C39A C40A C32A 33.5(19) . . . . ?
N31A C32A C40A O41A -41(2) . . . . ?
C33A C32A C40A O41A 84.2(17) . . . . ?
N31A C32A C40A C39A -158.6(18) . . . . ?
C33A C32A C40A C39A -33.1(18) . . . . ?
C39A C40A O41A C42A -89(2) . . . . ?
C32A C40A O41A C42A 160.3(17) . . . . ?
C40A O41A C42A O43A 3(3) . . . . ?
C40A O41A C42A C45A 175.1(15) . . . . ?
N49A C44A C45A C46A 0.0 . . . . ?
N49A C44A C45A C42A 178.9(14) . . . . ?
O43A C42A C45A C44A -176.8(15) . . . . ?
O41A C42A C45A C44A 10(2) . . . . ?
O43A C42A C45A C46A 2(2) . . . . ?
O41A C42A C45A C46A -171.3(12) . . . . ?
C44A C45A C46A C47A 0.0 . . . . ?
C42A C45A C46A C47A -178.9(14) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A N49A 0.0 . . . . ?
C47A C48A N49A C44A 0.0 . . . . ?
C45A C44A N49A C48A 0.0 . . . . ?
C6A C7A C50A O51A -35(2) . . . . ?
C2A C7A C50A O51A 141.8(14) . . . . ?
C6A C7A C50A N52A 149.1(14) . . . . ?
C2A C7A C50A N52A -34(2) . . . . ?
O51A C50A N52A C53A 1(3) . . . . ?
C7A C50A N52A C53A 175.7(15) . . . . ?
C50A N52A C53A C61A -104(2) . . . . ?
C50A N52A C53A C54A 135.3(19) . . . . ?
C61A C53A C54A C55A -158.3(14) . . . . ?
N52A C53A C54A C55A -28(2) . . . . ?
C61A C53A C54A C59A 24.9(17) . . . . ?
N52A C53A C54A C59A 155.3(13) . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?
C53A C54A C55A C56A -176.4(18) . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C53A C54A C59A C58A 177.3(14) . . . . ?
C55A C54A C59A C60A -178.5(14) . . . . ?
C53A C54A C59A C60A -1.2(15) . . . . ?
C57A C58A C59A C54A 0.0 . . . . ?
C57A C58A C59A C60A 178.1(17) . . . . ?
C54A C59A C60A C61A -20.5(16) . . . . ?
C58A C59A C60A C61A 161.3(13) . . . . ?
C54A C53A C61A O62A 78.8(18) . . . . ?
N52A C53A C61A O62A -44(3) . . . . ?
C54A C53A C61A C60A -37(2) . . . . ?
N52A C53A C61A C60A -159.7(18) . . . . ?
C59A C60A C61A C53A 36(2) . . . . ?
C59A C60A C61A O62A -77.5(18) . . . . ?
C53A C61A O62A C63A 179.8(18) . . . . ?
C60A C61A O62A C63A -69(2) . . . . ?
C61A O62A C63A O64A -9(3) . . . . ?
C61A O62A C63A C66A 169.3(17) . . . . ?
N70A C65A C66A C67A 0.0 . . . . ?
N70A C65A C66A C63A 176.6(17) . . . . ?
O62A C63A C66A C65A -177.5(15) . . . . ?
O64A C63A C66A C65A 1(2) . . . . ?
O62A C63A C66A C67A -1(2) . . . . ?
O64A C63A C66A C67A 177.6(15) . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C63A C66A C67A C68A -176.8(16) . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A N70A 0.0 . . . . ?
C68A C69A N70A C65A 0.0 . . . . ?
C68A C69A N70A Zn1 173.7(11) . . . 1_565 ?
C66A C65A N70A C69A 0.0 . . . . ?
C66A C65A N70A Zn1 -174.2(10) . . . 1_565 ?
C7B C2B C3B C4B 0.0 . . . . ?
C7B C2B C3B C8B -179.6(16) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C8B C3B C4B C5B 179.6(16) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C4B C5B C29B -174.3(15) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C29B C5B C6B C7B 174.4(15) . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C5B C6B C7B C50B -178.9(15) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
C3B C2B C7B C50B 178.9(15) . . . . ?
C2B C3B C8B O9B 138.6(18) . . . . ?
C4B C3B C8B O9B -41(3) . . . . ?
C2B C3B C8B N10B -44(2) . . . . ?
C4B C3B C8B N10B 136.7(16) . . . . ?
O9B C8B N10B C11B 2(3) . . . . ?
C3B C8B N10B C11B -175.5(18) . . . . ?
C8B N10B C11B C12B 155.3(19) . . . . ?
C8B N10B C11B C19B -92(2) . . . . ?
N10B C11B C12B C13B -39(3) . . . . ?
C19B C11B C12B C13B -155.4(15) . . . . ?
N10B C11B C12B C17B 139.6(17) . . . . ?
C19B C11B C12B C17B 23.1(19) . . . . ?
C17B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C14B 178(2) . . . . ?
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 -170(2) . . . . ?
C13B C12B C17B C16B 0.0 . . . . ?
C11B C12B C17B C16B -178.7(17) . . . . ?
C13B C12B C17B C18B 170.9(18) . . . . ?
C11B C12B C17B C18B -7.8(19) . . . . ?
C16B C17B C18B C19B 158.4(14) . . . . ?
C12B C17B C18B C19B -12(2) . . . . ?
C17B C18B C19B O20B -87(2) . . . . ?
C17B C18B C19B C11B 25(2) . . . . ?
N10B C11B C19B O20B -40(2) . . . . ?
C12B C11B C19B O20B 82(2) . . . . ?
N10B C11B C19B C18B -151.6(18) . . . . ?
C12B C11B C19B C18B -30(2) . . . . ?
C18B C19B O20B C21B -80(2) . . . . ?
C11B C19B O20B C21B 168.6(18) . . . . ?
C19B O20B C21B O22B -3(3) . . . . ?
C19B O20B C21B C24B -172.5(18) . . . . ?
N28B C23B C24B C25B 0.0 . . . . ?
N28B C23B C24B C21B -176.3(17) . . . . ?
O22B C21B C24B C23B -178(2) . . . . ?
O20B C21B C24B C23B -9(2) . . . . ?
O22B C21B C24B C25B 5(3) . . . . ?
O20B C21B C24B C25B 175.1(15) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C21B C24B C25B C26B 176.0(19) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B N28B 0.0 . . . . ?
C26B C27B N28B C23B 0.0 . . . . ?
C26B C27B N28B Zn2 173.9(12) . . . . ?
C24B C23B N28B C27B 0.0 . . . . ?
C24B C23B N28B Zn2 -173.6(12) . . . . ?
C6B C5B C29B O30B -22(2) . . . . ?
C4B C5B C29B O30B 152.8(17) . . . . ?
C6B C5B C29B N31B 145.8(15) . . . . ?
C4B C5B C29B N31B -40(2) . . . . ?
O30B C29B N31B C32B -6(3) . . . . ?
C5B C29B N31B C32B -172.0(17) . . . . ?
C29B N31B C32B C40B -106(3) . . . . ?
C29B N31B C32B C33B 149.6(19) . . . . ?
C40B C32B C33B C34B -167.3(19) . . . . ?
N31B C32B C33B C34B -47(3) . . . . ?
C40B C32B C33B C38B 17(2) . . . . ?
N31B C32B C33B C38B 136.8(16) . . . . ?
C38B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C35B -176(2) . . . . ?
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 173(3) . . . . ?
C34B C33B C38B C37B 0.0 . . . . ?
C32B C33B C38B C37B 176.7(18) . . . . ?
C34B C33B C38B C39B -174(2) . . . . ?
C32B C33B C38B C39B 3(2) . . . . ?
C37B C38B C39B C40B 167.1(18) . . . . ?
C33B C38B C39B C40B -20(3) . . . . ?
N31B C32B C40B O41B -13(4) . . . . ?
C33B C32B C40B O41B 93(3) . . . . ?
N31B C32B C40B C39B -135(2) . . . . ?
C33B C32B C40B C39B -30(3) . . . . ?
C38B C39B C40B C32B 33(3) . . . . ?
C38B C39B C40B O41B -95(2) . . . . ?
C32B C40B O41B C42B 78(3) . . . . ?
C39B C40B O41B C42B -157(2) . . . . ?
C40B O41B C42B O43B 1(4) . . . . ?
C40B O41B C42B C45B -166(2) . . . . ?
N49B C44B C45B C46B 0.0 . . . . ?
N49B C44B C45B C42B 169(2) . . . . ?
O43B C42B C45B C46B 155(3) . . . . ?
O41B C42B C45B C46B -39(3) . . . . ?
O43B C42B C45B C44B -13(4) . . . . ?
O41B C42B C45B C44B 152.5(17) . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C42B C45B C46B C47B -168(3) . . . . ?
C45B C46B C47B C48B 0.0 . . . . ?
C46B C47B C48B N49B 0.0 . . . . ?
C47B C48B N49B C44B 0.0 . . . . ?
C47B C48B N49B Zn3 173.1(15) . . . . ?
C45B C44B N49B C48B 0.0 . . . . ?
C45B C44B N49B Zn3 -172.0(18) . . . . ?
C6B C7B C50B O51B 149.7(15) . . . . ?
C2B C7B C50B O51B -29(2) . . . . ?
C6B C7B C50B N52B -24(2) . . . . ?
C2B C7B C50B N52B 156.6(15) . . . . ?
O51B C50B N52B C53B 2(3) . . . . ?
C7B C50B N52B C53B 176.2(16) . . . . ?
C50B N52B C53B C54B 113(2) . . . . ?
C50B N52B C53B C61B -128(2) . . . . ?
N52B C53B C54B C55B -39(2) . . . . ?
C61B C53B C54B C55B -164.1(13) . . . . ?
N52B C53B C54B C59B 142.7(14) . . . . ?
C61B C53B C54B C59B 18.1(16) . . . . ?
C59B C54B C55B C56B 0.0 . . . . ?
C53B C54B C55B C56B -177.6(18) . . . . ?
C54B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C54B 0.0 . . . . ?
C57B C58B C59B C60B 178.5(17) . . . . ?
C55B C54B C59B C58B 0.0 . . . . ?
C53B C54B C59B C58B 178.2(14) . . . . ?
C55B C54B C59B C60B -178.7(15) . . . . ?
C53B C54B C59B C60B -0.5(15) . . . . ?
C58B C59B C60B C61B 164.0(12) . . . . ?
C54B C59B C60B C61B -17.4(17) . . . . ?
C59B C60B C61B C53B 29(2) . . . . ?
C59B C60B C61B O62B -86.5(17) . . . . ?
N52B C53B C61B C60B -155.4(18) . . . . ?
C54B C53B C61B C60B -31(2) . . . . ?
N52B C53B C61B O62B -41(2) . . . . ?
C54B C53B C61B O62B 84.2(17) . . . . ?
C60B C61B O62B C63B -70(2) . . . . ?
C53B C61B O62B C63B 173.0(17) . . . . ?
C61B O62B C63B O64B -12(3) . . . . ?
C61B O62B C63B C66B 164.3(15) . . . . ?
N70B C65B C66B C67B 0.0 . . . . ?
N70B C65B C66B C63B 177.0(16) . . . . ?
O64B C63B C66B C65B 0(2) . . . . ?
O62B C63B C66B C65B -176.8(13) . . . . ?
O64B C63B C66B C67B 176.5(16) . . . . ?
O62B C63B C66B C67B 0(2) . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C63B C66B C67B C68B -176.9(16) . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B N70B 0.0 . . . . ?
C68B C69B N70B C65B 0.0 . . . . ?
C68B C69B N70B Zn3 -164.5(11) . . . 1_545 ?
C66B C65B N70B C69B 0.0 . . . . ?
C66B C65B N70B Zn3 166.7(10) . . . 1_545 ?

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 O28 0.88 2.42 3.23(3) 153.0 . yes
N52A H52A O30B 0.88 2.04 2.90(2) 166.8 5_564 yes
N10B H10B O24^a 0.88 2.23 3.08(3) 165.2 . yes
N52B H52B O9A 0.88 2.15 2.96(2) 152.4 6_655 yes

_refine_diff_density_max         5.293
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.177



