# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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. 
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#######################################################################

data_esfrs250522sq
_database_code_depnum_ccdc_archive 'CCDC 2515971'
loop_
_audit_author_name
_audit_author_address
'Nathalie Kyritsakas'
;University of Strasbourg
France
;
_audit_update_record             
;
2025-12-14 deposited with the CCDC.	2026-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H40 N6 O9 Zn2, 2(C3 H7 N1 O1),solvent'
_chemical_formula_sum            'C67 H54 N8 O11 Zn2, solvent'
_chemical_formula_weight         1277.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.0178(6)
_cell_length_b                   23.6399(7)
_cell_length_c                   36.2931(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.589(2)
_cell_angle_gamma                90
_cell_volume                     16300.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      66.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      non
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             5280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.147
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5430
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Cu-ImuS Diamond microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            157280
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.437
_diffrn_reflns_theta_max         66.948
_diffrn_reflns_theta_full        66.948
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14421
_reflns_number_gt                12877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1185P)²+59.2252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14421
_refine_ls_number_parameters     980
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1926
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002

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 0.64703(2) 0.51687(2) 0.82416(2) 0.01867(13) Uani 1 1 d . . . . .
Zn2 Zn 0.65424(2) 0.48177(2) 0.40466(2) 0.01885(13) Uani 1 1 d . . . . .
O1 O 0.58163(13) 0.45465(10) 0.84092(6) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.57456(12) 0.46002(9) 0.90231(6) 0.0321(5) Uani 1 1 d . . . . .
C1 C 0.55973(16) 0.43784(13) 0.87135(9) 0.0287(7) Uani 1 1 d . . . . .
C2 C 0.51456(17) 0.38601(14) 0.87012(9) 0.0319(7) Uani 1 1 d . . . . .
C3 C 0.4969(2) 0.35999(16) 0.83662(10) 0.0430(9) Uani 1 1 d . . . . .
H3 H 0.512316 0.376067 0.814395 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4572(2) 0.31109(17) 0.83524(10) 0.0484(10) Uani 1 1 d . . . . .
H4 H 0.446470 0.293569 0.812101 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4324(2) 0.28687(16) 0.86744(10) 0.0403(8) Uani 1 1 d . . . . .
C6 C 0.4495(2) 0.31403(16) 0.90089(10) 0.0411(8) Uani 1 1 d . . . . .
H6 H 0.432947 0.298732 0.923098 0.049 Uiso 1 1 calc R U . . .
C7 C 0.48991(19) 0.36268(15) 0.90234(9) 0.0365(8) Uani 1 1 d . . . . .
H7 H 0.500925 0.380273 0.925420 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3882(2) 0.23550(16) 0.86596(10) 0.0444(9) Uani 1 1 d . . . . .
C9 C 0.3495(3) 0.2205(2) 0.83382(11) 0.0701(16) Uani 1 1 d . . . . .
H9 H 0.352937 0.243041 0.812318 0.084 Uiso 1 1 calc R U . . .
C10 C 0.3064(3) 0.1736(2) 0.83264(12) 0.0691(16) Uani 1 1 d . . . . .
H10 H 0.281852 0.163578 0.810214 0.083 Uiso 1 1 calc R U . . .
C11 C 0.2986(2) 0.14088(15) 0.86390(10) 0.0385(8) Uani 1 1 d . . . . .
C12 C 0.3377(2) 0.15439(15) 0.89563(9) 0.0390(8) Uani 1 1 d . . . . .
H12 H 0.334159 0.131581 0.917018 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3819(2) 0.20065(16) 0.89661(10) 0.0419(9) Uani 1 1 d . . . . .
H13 H 0.408697 0.208954 0.918681 0.050 Uiso 1 1 calc R U . . .
C14 C 0.24586(18) 0.09368(13) 0.86347(9) 0.0319(7) Uani 1 1 d . . . . .
O3 O 0.21591(12) 0.08114(9) 0.83299(6) 0.0331(5) Uani 1 1 d . . . . .
O4 O 0.23607(12) 0.06988(9) 0.89403(6) 0.0327(5) Uani 1 1 d . . . . .
O5 O 0.56633(12) 0.57288(10) 0.82512(6) 0.0339(5) Uani 1 1 d . . . . .
O6 O 0.58527(12) 0.57870(9) 0.88628(6) 0.0327(5) Uani 1 1 d . . . . .
C15 C 0.55617(17) 0.59444(13) 0.85627(9) 0.0290(7) Uani 1 1 d . . . . .
C16 C 0.50637(18) 0.64333(14) 0.85772(9) 0.0320(7) Uani 1 1 d . . . . .
C17 C 0.46854(18) 0.66148(15) 0.82642(9) 0.0354(7) Uani 1 1 d . . . . .
H17 H 0.472138 0.641636 0.803819 0.042 Uiso 1 1 calc R U . . .
C18 C 0.42542(19) 0.70860(15) 0.82807(10) 0.0394(8) Uani 1 1 d . . . . .
H18 H 0.399409 0.720628 0.806512 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4196(2) 0.73852(15) 0.86072(10) 0.0392(8) Uani 1 1 d . . . . .
C20 C 0.4579(3) 0.71923(19) 0.89178(11) 0.0609(13) Uani 1 1 d . . . . .
H20 H 0.454717 0.738924 0.914457 0.073 Uiso 1 1 calc R U . . .
C21 C 0.5001(3) 0.67234(18) 0.89029(10) 0.0558(12) Uani 1 1 d . . . . .
H21 H 0.525222 0.659734 0.911968 0.067 Uiso 1 1 calc R U . . .
C22 C 0.3742(2) 0.78953(15) 0.86235(10) 0.0393(8) Uani 1 1 d . . . . .
C23 C 0.3633(2) 0.82432(17) 0.83186(10) 0.0473(10) Uani 1 1 d . . . . .
H23 H 0.384955 0.815244 0.809536 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3215(2) 0.87181(17) 0.83337(11) 0.0480(10) Uani 1 1 d . . . . .
H24 H 0.314142 0.894503 0.811940 0.058 Uiso 1 1 calc R U . . .
C25 C 0.29006(19) 0.88705(14) 0.86565(9) 0.0353(7) Uani 1 1 d . . . . .
C26 C 0.3026(3) 0.85359(19) 0.89621(11) 0.0639(14) Uani 1 1 d . . . . .
H26 H 0.283016 0.863946 0.918872 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3430(3) 0.8052(2) 0.89460(12) 0.0705(16) Uani 1 1 d . . . . .
H27 H 0.349572 0.782220 0.915966 0.085 Uiso 1 1 calc R U . . .
C28 C 0.24254(17) 0.93748(13) 0.86684(9) 0.0301(7) Uani 1 1 d . . . . .
O7 O 0.22838(12) 0.96225(10) 0.83694(6) 0.0345(5) Uani 1 1 d . . . . .
O8 O 0.21954(12) 0.95080(9) 0.89775(6) 0.0342(5) Uani 1 1 d . . . . .
N1 N 0.64456(14) 0.50095(11) 0.76929(7) 0.0268(5) Uani 1 1 d . . . . .
C31 C 0.64533(19) 0.47752(15) 0.69386(9) 0.0343(8) Uani 1 1 d . . . . .
C29 C 0.7055(3) 0.4906(3) 0.75221(16) 0.0336(14) Uani 0.561(5) 1 d . . P A 1
H29 H 0.748726 0.491449 0.766368 0.040 Uiso 0.561(5) 1 calc R U P A 1
C30 C 0.7065(3) 0.4787(3) 0.71472(17) 0.0369(15) Uani 0.561(5) 1 d . . P A 1
H30 H 0.749942 0.471420 0.703680 0.044 Uiso 0.561(5) 1 calc R U P A 1
C32 C 0.5817(4) 0.4894(3) 0.71148(16) 0.0382(15) Uani 0.561(5) 1 d . . P A 1
H32 H 0.537909 0.489319 0.697823 0.046 Uiso 0.561(5) 1 calc R U P A 1
C33 C 0.5848(3) 0.5010(3) 0.74883(16) 0.0335(14) Uani 0.561(5) 1 d . . P A 1
H33 H 0.542207 0.509491 0.760419 0.040 Uiso 0.561(5) 1 calc R U P A 1
C29A C 0.6406(4) 0.4474(3) 0.75689(18) 0.0284(16) Uani 0.439(5) 1 d . . P A 2
H29A H 0.635807 0.417679 0.774202 0.034 Uiso 0.439(5) 1 calc R U P A 2
C30A C 0.6433(4) 0.4340(3) 0.72008(19) 0.0329(18) Uani 0.439(5) 1 d . . P A 2
H30A H 0.643814 0.395590 0.712474 0.040 Uiso 0.439(5) 1 calc R U P A 2
C32A C 0.6475(5) 0.5322(4) 0.7073(2) 0.040(2) Uani 0.439(5) 1 d . . P A 2
H32A H 0.650866 0.563072 0.690671 0.048 Uiso 0.439(5) 1 calc R U P A 2
C33A C 0.6448(4) 0.5422(3) 0.74423(19) 0.0349(18) Uani 0.439(5) 1 d . . P A 2
H33A H 0.643116 0.580250 0.752488 0.042 Uiso 0.439(5) 1 calc R U P A 2
C34 C 0.64374(19) 0.46743(17) 0.65353(9) 0.0365(8) Uani 1 1 d . . . . .
C35 C 0.68177(19) 0.42252(17) 0.63760(9) 0.0390(8) Uani 1 1 d . . . . .
N2 N 0.72110(18) 0.38604(15) 0.66031(8) 0.0462(8) Uani 1 1 d . . . . .
C36 C 0.7510(2) 0.34474(19) 0.64311(10) 0.0495(10) Uani 1 1 d . . . . .
N3 N 0.7930(3) 0.30144(19) 0.65759(10) 0.0794(14) Uani 1 1 d D . . . .
C37 C 0.8089(3) 0.2630(2) 0.62804(15) 0.0753(15) Uani 1 1 d . . . . .
N4 N 0.77641(19) 0.28532(16) 0.59550(9) 0.0524(8) Uani 1 1 d . . . . .
C38 C 0.7423(2) 0.33524(17) 0.60385(10) 0.0431(9) Uani 1 1 d . . . . .
N5 N 0.70942(16) 0.36952(15) 0.58162(8) 0.0445(8) Uani 1 1 d . . . . .
C39 C 0.67872(19) 0.41549(18) 0.59860(9) 0.0411(8) Uani 1 1 d . . . . .
C40 C 0.64122(19) 0.45579(18) 0.57619(9) 0.0412(8) Uani 1 1 d . . . . .
C41 C 0.60322(19) 0.49765(18) 0.59236(9) 0.0402(8) Uani 1 1 d . . . . .
H41 H 0.576222 0.523188 0.577274 0.048 Uiso 1 1 calc R U . . .
C42 C 0.60369(19) 0.50324(17) 0.63072(9) 0.0388(8) Uani 1 1 d . . . . .
H42 H 0.576169 0.532000 0.641328 0.047 Uiso 1 1 calc R U . . .
C43 C 0.7919(4) 0.2813(4) 0.69538(19) 0.0408(19) Uani 0.472(4) 1 d D U P B -1
H43A H 0.794463 0.239546 0.696408 0.049 Uiso 0.472(4) 1 calc R U P B -1
H43B H 0.748822 0.294047 0.707256 0.049 Uiso 0.472(4) 1 calc R U P B -1
C44 C 0.8583(3) 0.3084(2) 0.71411(18) 0.041(2) Uani 0.472(4) 1 d DG . P B -1
C45 C 0.8554(4) 0.3636(2) 0.72707(19) 0.065(3) Uani 0.472(4) 1 d G . P B -1
H45 H 0.812528 0.384200 0.724931 0.078 Uiso 0.472(4) 1 calc R U P B -1
C46 C 0.9153(5) 0.3887(3) 0.7431(2) 0.117(7) Uani 0.472(4) 1 d G U P B -1
H46 H 0.913401 0.426504 0.752006 0.140 Uiso 0.472(4) 1 calc R U P B -1
C47 C 0.9781(4) 0.3586(4) 0.7463(2) 0.092(5) Uani 0.472(4) 1 d G . P B -1
H47 H 1.019054 0.375804 0.757264 0.111 Uiso 0.472(4) 1 calc R U P B -1
C48 C 0.9809(3) 0.3034(4) 0.7333(2) 0.092(4) Uani 0.472(4) 1 d G . P B -1
H48 H 1.023836 0.282800 0.735447 0.110 Uiso 0.472(4) 1 calc R U P B -1
C49 C 0.9210(3) 0.2783(3) 0.7172(2) 0.068(3) Uani 0.472(4) 1 d G . P B -1
H49 H 0.922963 0.240496 0.708372 0.082 Uiso 0.472(4) 1 calc R U P B -1
O9 O 0.8414(3) 0.21999(19) 0.63103(11) 0.1108(18) Uani 1 1 d . . . . .
C50 C 0.7697(3) 0.2545(2) 0.56070(13) 0.0685(14) Uani 1 1 d . . . . .
H50A H 0.727691 0.268493 0.546424 0.082 Uiso 1 1 calc R U . . .
H50B H 0.762098 0.213933 0.566025 0.082 Uiso 1 1 calc R U . . .
C51 C 0.8323(3) 0.2600(2) 0.53762(12) 0.0597(12) Uani 1 1 d . . . . .
C52 C 0.8754(3) 0.2141(3) 0.53286(16) 0.0860(17) Uani 1 1 d . . . . .
H52 H 0.864595 0.179304 0.544398 0.103 Uiso 1 1 calc R U . . .
C53 C 0.9334(4) 0.2173(4) 0.51194(17) 0.098(2) Uani 1 1 d . . . . .
H53 H 0.961629 0.184826 0.508125 0.118 Uiso 1 1 calc R U . . .
C54 C 0.9500(3) 0.2691(4) 0.49643(16) 0.098(2) Uani 1 1 d . . . . .
H54 H 0.991978 0.272700 0.483405 0.118 Uiso 1 1 calc R U . . .
C55 C 0.9068(5) 0.3149(4) 0.49963(19) 0.110(2) Uani 1 1 d . . . . .
H55 H 0.917245 0.349729 0.488012 0.132 Uiso 1 1 calc R U . . .
C56 C 0.8460(4) 0.3095(3) 0.52064(17) 0.0896(18) Uani 1 1 d . . . . .
H56 H 0.814878 0.340648 0.522774 0.107 Uiso 1 1 calc R U . . .
C57 C 0.64517(19) 0.45423(18) 0.53549(9) 0.0407(8) Uani 1 1 d . . . . .
C58 C 0.70936(19) 0.45402(19) 0.51848(9) 0.0460(9) Uani 1 1 d . . . . .
H58 H 0.752041 0.449649 0.532826 0.055 Uiso 1 1 calc R U . . .
C59 C 0.71073(18) 0.46015(18) 0.48087(9) 0.0397(8) Uani 1 1 d . . . . .
H59 H 0.755008 0.461022 0.469771 0.048 Uiso 1 1 calc R U . . .
N6 N 0.65195(14) 0.46497(12) 0.45921(7) 0.0289(6) Uani 1 1 d . . . . .
C60 C 0.58968(17) 0.46139(16) 0.47523(9) 0.0341(7) Uani 1 1 d . . . . .
H60 H 0.547745 0.462312 0.459990 0.041 Uiso 1 1 calc R U . . .
C61 C 0.58419(18) 0.45646(17) 0.51275(9) 0.0400(8) Uani 1 1 d . . . . .
H61 H 0.539229 0.454583 0.523073 0.048 Uiso 1 1 calc R U . . .
O10 O 0.7945(7) 0.5843(7) 0.6661(4) 0.159(6) Uani 0.5 1 d D . P . .
C62 C 0.7898(7) 0.5732(7) 0.6318(4) 0.107(5) Uani 0.5 1 d D . P . .
H62 H 0.812969 0.540760 0.622773 0.128 Uiso 0.5 1 calc R U P . .
N7 N 0.7554(4) 0.6043(3) 0.6098(2) 0.062(2) Uani 0.5 1 d D . P . .
C63 C 0.7076(8) 0.6465(6) 0.6204(6) 0.126(6) Uani 0.5 1 d D . P . .
H63A H 0.659969 0.636647 0.611121 0.189 Uiso 0.5 1 calc R U P . .
H63B H 0.721170 0.683019 0.610194 0.189 Uiso 0.5 1 calc R U P . .
H63C H 0.708462 0.648969 0.647419 0.189 Uiso 0.5 1 calc R U P . .
C64 C 0.7551(8) 0.5878(6) 0.5712(3) 0.100(4) Uani 0.5 1 d D . P . .
H64A H 0.783284 0.553405 0.568648 0.150 Uiso 0.5 1 calc R U P . .
H64B H 0.775084 0.618321 0.556706 0.150 Uiso 0.5 1 calc R U P . .
H64C H 0.706581 0.580439 0.562130 0.150 Uiso 0.5 1 calc R U P . .
O11 O 0.4325(3) 0.3988(3) 0.47684(16) 0.0561(14) Uani 0.5 1 d D . P . .
C65 C 0.3975(5) 0.3895(4) 0.5049(3) 0.065(3) Uani 0.5 1 d D . P . .
H65 H 0.394848 0.417874 0.523292 0.077 Uiso 0.5 1 calc R U P . .
N8 N 0.3638(4) 0.3398(3) 0.5093(2) 0.060(2) Uani 0.5 1 d D . P . .
C66 C 0.3584(7) 0.2915(5) 0.4837(4) 0.091(4) Uani 0.5 1 d D . P . .
H66A H 0.308807 0.284268 0.476936 0.137 Uiso 0.5 1 calc R U P . .
H66B H 0.379202 0.257953 0.495709 0.137 Uiso 0.5 1 calc R U P . .
H66C H 0.383746 0.300272 0.461482 0.137 Uiso 0.5 1 calc R U P . .
C67 C 0.3389(9) 0.3238(10) 0.5468(4) 0.168(10) Uani 0.5 1 d D . P . .
H67A H 0.351134 0.353910 0.564526 0.252 Uiso 0.5 1 calc R U P . .
H67B H 0.361622 0.288439 0.554998 0.252 Uiso 0.5 1 calc R U P . .
H67C H 0.287701 0.318561 0.545372 0.252 Uiso 0.5 1 calc R U P . .
O13 O 0.8842(5) 0.4525(5) 0.4929(4) 0.134(5) Uani 0.5 1 d . . P . .
C71 C 0.8977(7) 0.5046(8) 0.4992(5) 0.102(5) Uani 0.5 1 d . . P . .
H71 H 0.900586 0.519835 0.523445 0.122 Uiso 0.5 1 calc R U P . .
N10 N 0.9071(6) 0.5351(5) 0.4703(3) 0.099(3) Uani 0.5 1 d D . P . .
C72 C 0.9179(16) 0.5984(7) 0.4820(7) 0.227(16) Uani 0.5 1 d D . P . .
H72A H 0.937676 0.600038 0.507377 0.340 Uiso 0.5 1 calc R U P . .
H72B H 0.872500 0.618004 0.480469 0.340 Uiso 0.5 1 calc R U P . .
H72C H 0.950310 0.616641 0.465443 0.340 Uiso 0.5 1 calc R U P . .
C73 C 0.8967(8) 0.5050(10) 0.4314(5) 0.148(8) Uani 0.5 1 d D . P . .
H73A H 0.928828 0.472681 0.430341 0.222 Uiso 0.5 1 calc R U P . .
H73B H 0.906929 0.531951 0.411865 0.222 Uiso 0.5 1 calc R U P . .
H73C H 0.848029 0.491810 0.428079 0.222 Uiso 0.5 1 calc R U P . .
O14 O 0.8574(5) 0.4647(5) 0.5830(3) 0.116(3) Uani 0.5 1 d D . P . .
C74 C 0.8896(6) 0.4257(5) 0.5872(4) 0.079(3) Uani 0.5 1 d D . P . .
H74 H 0.885304 0.401558 0.566294 0.095 Uiso 0.5 1 calc R U P . .
N11 N 0.9302(4) 0.4046(3) 0.6121(3) 0.064(2) Uani 0.5 1 d D . P . .
C75 C 0.9565(8) 0.3479(6) 0.6118(6) 0.148(8) Uani 0.5 1 d D . P . .
H75A H 0.917816 0.321748 0.605471 0.223 Uiso 0.5 1 calc R U P . .
H75B H 0.977110 0.338357 0.636267 0.223 Uiso 0.5 1 calc R U P . .
H75C H 0.992598 0.344659 0.593485 0.223 Uiso 0.5 1 calc R U P . .
C76 C 0.9312(16) 0.4306(10) 0.6479(4) 0.243(18) Uani 0.5 1 d D . P . .
H76A H 0.965556 0.461542 0.648890 0.365 Uiso 0.5 1 calc R U P . .
H76B H 0.944246 0.402456 0.666791 0.365 Uiso 0.5 1 calc R U P . .
H76C H 0.884330 0.445706 0.652448 0.365 Uiso 0.5 1 calc R U P . .
C43A C 0.8387(7) 0.3080(6) 0.6951(3) 0.092(4) Uani 0.528(4) 1 d D . P B -2
H43C H 0.889132 0.311274 0.689753 0.111 Uiso 0.528(4) 1 calc R U P B -2
H43D H 0.824606 0.342779 0.708012 0.111 Uiso 0.528(4) 1 calc R U P B -2
C44A C 0.8274(6) 0.2563(4) 0.7196(3) 0.079(3) Uani 0.528(4) 1 d D . P B -2
C45A C 0.7755(5) 0.2561(5) 0.7448(3) 0.079(3) Uani 0.528(4) 1 d . . P B -2
H45A H 0.749990 0.289899 0.748936 0.094 Uiso 0.528(4) 1 calc R U P B -2
C46A C 0.7591(6) 0.2071(6) 0.7647(3) 0.081(3) Uani 0.528(4) 1 d . . P B -2
H46A H 0.720861 0.206746 0.780637 0.098 Uiso 0.528(4) 1 calc R U P B -2
C47A C 0.8014(7) 0.1580(5) 0.7603(3) 0.086(4) Uani 0.528(4) 1 d . . P B -2
H47A H 0.791060 0.124059 0.773012 0.103 Uiso 0.528(4) 1 calc R U P B -2
C48A C 0.8580(6) 0.1600(4) 0.7373(3) 0.070(3) Uani 0.528(4) 1 d . . P B -2
H48A H 0.887895 0.128093 0.735217 0.083 Uiso 0.528(4) 1 calc R U P B -2
C49A C 0.8702(6) 0.2076(5) 0.7179(3) 0.073(3) Uani 0.528(4) 1 d . . P B -2
H49A H 0.909191 0.208330 0.702388 0.088 Uiso 0.528(4) 1 calc R U P B -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
Zn1 O3 2.022(2) 3 ?
Zn1 N1 2.025(2) . ?
Zn1 O5 2.028(2) . ?
Zn1 O1 2.037(2) . ?
Zn1 O7 2.052(2) 3_545 ?
Zn1 Zn2 2.9186(5) 6_566 ?
Zn2 N6 2.022(2) . ?
Zn2 O4 2.029(2) 8 ?
Zn2 O6 2.032(2) 6_565 ?
Zn2 O8 2.043(2) 8_565 ?
Zn2 O2 2.046(2) 6_565 ?
O1 C1 1.262(4) . ?
O2 C1 1.260(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.390(5) . ?
C2 C7 1.393(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C5 C8 1.477(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.394(5) . ?
C8 C9 1.397(5) . ?
C9 C10 1.378(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(5) . ?
C11 C14 1.500(4) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.256(4) . ?
C14 O4 1.265(4) . ?
O5 C15 1.263(4) . ?
O6 C15 1.256(4) . ?
C15 C16 1.497(4) . ?
C16 C21 1.377(5) . ?
C16 C17 1.385(5) . ?
C17 C18 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 C22 1.486(5) . ?
C20 C21 1.371(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.386(5) . ?
C22 C23 1.387(5) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(5) . ?
C25 C28 1.498(4) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O7 1.252(4) . ?
C28 O8 1.262(4) . ?
N1 C33 1.330(7) . ?
N1 C33A 1.333(8) . ?
N1 C29A 1.344(8) . ?
N1 C29 1.361(7) . ?
C31 C30 1.359(8) . ?
C31 C32A 1.381(9) . ?
C31 C30A 1.403(8) . ?
C31 C32 1.422(7) . ?
C31 C34 1.482(4) . ?
C29 C30 1.390(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.382(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C29A C30A 1.376(10) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C32A C33A 1.365(11) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34 C42 1.388(5) . ?
C34 C35 1.422(5) . ?
C35 N2 1.388(5) . ?
C35 C39 1.424(5) . ?
N2 C36 1.303(5) . ?
C36 N3 1.387(6) . ?
C36 C38 1.445(5) . ?
N3 C37 1.449(6) . ?
N3 C43 1.452(7) . ?
N3 C43A 1.588(11) . ?
C37 O9 1.191(6) . ?
C37 N4 1.410(6) . ?
N4 C38 1.387(5) . ?
N4 C50 1.459(5) . ?
C38 N5 1.285(5) . ?
N5 C39 1.391(5) . ?
C39 C40 1.423(5) . ?
C40 C41 1.373(5) . ?
C40 C57 1.483(4) . ?
C41 C42 1.398(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.544(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.491(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.353(8) . ?
C51 C52 1.375(8) . ?
C52 C53 1.369(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.369(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.419(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.393(5) . ?
C57 C61 1.394(5) . ?
C58 C59 1.374(5) . ?
C58 H58 0.9500 . ?
C59 N6 1.342(4) . ?
C59 H59 0.9500 . ?
N6 C60 1.345(4) . ?
C60 C61 1.375(5) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
O10 C62 1.271(14) . ?
C62 N7 1.248(16) . ?
C62 H62 0.9500 . ?
N7 C63 1.417(11) . ?
N7 C64 1.454(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O11 C65 1.260(11) . ?
C65 N8 1.351(11) . ?
C65 H65 0.9500 . ?
N8 C66 1.470(10) . ?
N8 C67 1.513(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
O13 C71 1.27(2) . ?
C71 N10 1.293(17) . ?
C71 H71 0.9500 . ?
N10 C72 1.566(16) . ?
N10 C73 1.583(15) . ?
C72 H72A 0.9910 . ?
C72 H72B 0.9908 . ?
C72 H72C 0.9910 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O14 C74 1.113(11) . ?
C74 N11 1.265(13) . ?
C74 H74 0.9500 . ?
N11 C75 1.432(14) . ?
N11 C76 1.437(17) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C43A C44A 1.532(13) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C45A 1.377(15) . ?
C44A C49A 1.413(14) . ?
C45A C46A 1.406(17) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.425(17) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.392(16) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.354(15) . ?
C48A H48A 0.9500 . ?
C49A H49A 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
O3 Zn1 N1 106.36(10) 3 . ?
O3 Zn1 O5 89.55(10) 3 . ?
N1 Zn1 O5 98.88(10) . . ?
O3 Zn1 O1 153.53(9) 3 . ?
N1 Zn1 O1 99.91(10) . . ?
O5 Zn1 O1 89.63(10) . . ?
O3 Zn1 O7 87.73(10) 3 3_545 ?
N1 Zn1 O7 95.11(10) . 3_545 ?
O5 Zn1 O7 165.95(9) . 3_545 ?
O1 Zn1 O7 86.70(10) . 3_545 ?
O3 Zn1 Zn2 80.34(6) 3 6_566 ?
N1 Zn1 Zn2 169.82(8) . 6_566 ?
O5 Zn1 Zn2 88.69(6) . 6_566 ?
O1 Zn1 Zn2 73.19(7) . 6_566 ?
O7 Zn1 Zn2 77.27(6) 3_545 6_566 ?
N6 Zn2 O4 96.81(10) . 8 ?
N6 Zn2 O6 98.11(10) . 6_565 ?
O4 Zn2 O6 90.20(10) 8 6_565 ?
N6 Zn2 O8 108.27(10) . 8_565 ?
O4 Zn2 O8 88.31(10) 8 8_565 ?
O6 Zn2 O8 153.56(9) 6_565 8_565 ?
N6 Zn2 O2 97.14(10) . 6_565 ?
O4 Zn2 O2 165.93(9) 8 6_565 ?
O6 Zn2 O2 89.63(10) 6_565 6_565 ?
O8 Zn2 O2 85.60(10) 8_565 6_565 ?
N6 Zn2 Zn1 168.60(8) . 6_565 ?
O4 Zn2 Zn1 79.52(6) 8 6_565 ?
O6 Zn2 Zn1 71.26(6) 6_565 6_565 ?
O8 Zn2 Zn1 82.53(7) 8_565 6_565 ?
O2 Zn2 Zn1 87.11(6) 6_565 6_565 ?
C1 O1 Zn1 136.0(2) . . ?
C1 O2 Zn2 116.9(2) . 6_566 ?
O2 C1 O1 125.4(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 116.3(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 120.3(3) . . ?
C7 C2 C1 120.9(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C8 121.3(3) . . ?
C4 C5 C8 121.2(3) . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 117.1(3) . . ?
C13 C8 C5 121.7(3) . . ?
C9 C8 C5 121.2(3) . . ?
C10 C9 C8 121.4(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.7(3) . . ?
C12 C11 C14 121.1(3) . . ?
C10 C11 C14 120.2(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
O3 C14 O4 126.0(3) . . ?
O3 C14 C11 117.5(3) . . ?
O4 C14 C11 116.5(3) . . ?
C14 O3 Zn1 125.6(2) . 3_445 ?
C14 O4 Zn2 125.4(2) . 8_456 ?
C15 O5 Zn1 115.2(2) . . ?
C15 O6 Zn2 138.2(2) . 6_566 ?
O6 C15 O5 125.3(3) . . ?
O6 C15 C16 117.0(3) . . ?
O5 C15 C16 117.8(3) . . ?
C21 C16 C17 119.2(3) . . ?
C21 C16 C15 119.6(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 117.8(3) . . ?
C18 C19 C22 121.1(3) . . ?
C20 C19 C22 121.2(3) . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C16 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C27 C22 C23 117.4(3) . . ?
C27 C22 C19 121.5(3) . . ?
C23 C22 C19 121.1(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 117.8(3) . . ?
C26 C25 C28 121.2(3) . . ?
C24 C25 C28 121.0(3) . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 121.1(4) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O7 C28 O8 125.7(3) . . ?
O7 C28 C25 117.0(3) . . ?
O8 C28 C25 117.3(3) . . ?
C28 O7 Zn1 128.4(2) . 3_455 ?
C28 O8 Zn2 122.7(2) . 8_466 ?
C33A N1 C29A 117.5(5) . . ?
C33 N1 C29 118.1(4) . . ?
C33 N1 Zn1 122.0(3) . . ?
C33A N1 Zn1 122.3(4) . . ?
C29A N1 Zn1 120.2(3) . . ?
C29 N1 Zn1 119.9(3) . . ?
C32A C31 C30A 116.6(5) . . ?
C30 C31 C32 118.0(4) . . ?
C30 C31 C34 122.2(4) . . ?
C32A C31 C34 119.8(4) . . ?
C30A C31 C34 123.5(4) . . ?
C32 C31 C34 119.8(4) . . ?
N1 C29 C30 122.1(5) . . ?
N1 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C33 C32 C31 118.8(5) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
N1 C33 C32 123.0(5) . . ?
N1 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
N1 C29A C30A 122.5(6) . . ?
N1 C29A H29A 118.7 . . ?
C30A C29A H29A 118.7 . . ?
C29A C30A C31 119.6(6) . . ?
C29A C30A H30A 120.2 . . ?
C31 C30A H30A 120.2 . . ?
C33A C32A C31 120.4(7) . . ?
C33A C32A H32A 119.8 . . ?
C31 C32A H32A 119.8 . . ?
N1 C33A C32A 123.1(7) . . ?
N1 C33A H33A 118.5 . . ?
C32A C33A H33A 118.5 . . ?
C42 C34 C35 119.2(3) . . ?
C42 C34 C31 118.5(3) . . ?
C35 C34 C31 122.3(3) . . ?
N2 C35 C34 119.5(3) . . ?
N2 C35 C39 121.0(3) . . ?
C34 C35 C39 119.5(3) . . ?
C36 N2 C35 114.6(3) . . ?
N2 C36 N3 128.9(4) . . ?
N2 C36 C38 123.7(4) . . ?
N3 C36 C38 107.3(3) . . ?
C36 N3 C37 108.6(4) . . ?
C36 N3 C43 124.5(5) . . ?
C37 N3 C43 120.4(5) . . ?
C36 N3 C43A 122.4(6) . . ?
C37 N3 C43A 124.8(7) . . ?
O9 C37 N4 127.0(5) . . ?
O9 C37 N3 126.3(5) . . ?
N4 C37 N3 106.7(4) . . ?
C38 N4 C37 109.1(3) . . ?
C38 N4 C50 126.2(4) . . ?
C37 N4 C50 123.7(4) . . ?
N5 C38 N4 128.2(3) . . ?
N5 C38 C36 123.5(4) . . ?
N4 C38 C36 108.3(3) . . ?
C38 N5 C39 114.6(3) . . ?
N5 C39 C40 118.6(3) . . ?
N5 C39 C35 122.2(3) . . ?
C40 C39 C35 119.1(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 C57 119.7(3) . . ?
C39 C40 C57 120.4(3) . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C34 C42 C41 121.0(3) . . ?
C34 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
N3 C43 C44 103.5(6) . . ?
N3 C43 H43A 111.1 . . ?
C44 C43 H43A 111.1 . . ?
N3 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 C43 119.6(5) . . ?
C49 C44 C43 120.4(5) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
N4 C50 C51 113.7(4) . . ?
N4 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
N4 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C56 C51 C52 119.8(5) . . ?
C56 C51 C50 120.5(5) . . ?
C52 C51 C50 119.7(5) . . ?
C53 C52 C51 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 118.4(6) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C55 C54 C53 121.0(6) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C54 C55 C56 118.8(7) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C51 C56 C55 120.1(7) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C61 117.4(3) . . ?
C58 C57 C40 121.8(3) . . ?
C61 C57 C40 120.7(3) . . ?
C59 C58 C57 119.8(3) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
N6 C59 C58 122.6(3) . . ?
N6 C59 H59 118.7 . . ?
C58 C59 H59 118.7 . . ?
C59 N6 C60 117.9(3) . . ?
C59 N6 Zn2 122.4(2) . . ?
C60 N6 Zn2 119.6(2) . . ?
N6 C60 C61 122.7(3) . . ?
N6 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
C60 C61 C57 119.4(3) . . ?
C60 C61 H61 120.3 . . ?
C57 C61 H61 120.3 . . ?
N7 C62 O10 121.1(17) . . ?
N7 C62 H62 119.4 . . ?
O10 C62 H62 119.4 . . ?
C62 N7 C63 124.3(14) . . ?
C62 N7 C64 116.0(12) . . ?
C63 N7 C64 118.5(12) . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 H64A 109.4 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O11 C65 N8 121.2(9) . . ?
O11 C65 H65 119.4 . . ?
N8 C65 H65 119.4 . . ?
C65 N8 C66 128.3(9) . . ?
C65 N8 C67 119.6(9) . . ?
C66 N8 C67 111.0(10) . . ?
N8 C66 H66A 109.5 . . ?
N8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 H67A 109.5 . . ?
N8 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N8 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O13 C71 N10 115.3(17) . . ?
O13 C71 H71 122.3 . . ?
N10 C71 H71 122.4 . . ?
C71 N10 C72 109.5(15) . . ?
C71 N10 C73 117.1(15) . . ?
C72 N10 C73 132.8(15) . . ?
N10 C72 H72A 110.6 . . ?
N10 C72 H72B 110.4 . . ?
H72A C72 H72B 108.4 . . ?
N10 C72 H72C 110.6 . . ?
H72A C72 H72C 108.4 . . ?
H72B C72 H72C 108.4 . . ?
N10 C73 H73A 109.5 . . ?
N10 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N10 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O14 C74 N11 137.6(14) . . ?
O14 C74 H74 111.2 . . ?
N11 C74 H74 111.2 . . ?
C74 N11 C75 124.5(12) . . ?
C74 N11 C76 117.4(15) . . ?
C75 N11 C76 114.7(15) . . ?
N11 C75 H75A 109.5 . . ?
N11 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N11 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
N11 C76 H76A 109.5 . . ?
N11 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N11 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C44A C43A N3 109.6(9) . . ?
C44A C43A H43C 109.8 . . ?
N3 C43A H43C 109.8 . . ?
C44A C43A H43D 109.8 . . ?
N3 C43A H43D 109.8 . . ?
H43C C43A H43D 108.2 . . ?
C45A C44A C49A 117.3(11) . . ?
C45A C44A C43A 120.9(11) . . ?
C49A C44A C43A 121.8(11) . . ?
C44A C45A C46A 121.8(10) . . ?
C44A C45A H45A 119.1 . . ?
C46A C45A H45A 119.1 . . ?
C45A C46A C47A 118.3(10) . . ?
C45A C46A H46A 120.8 . . ?
C47A C46A H46A 120.8 . . ?
C48A C47A C46A 119.6(11) . . ?
C48A C47A H47A 120.2 . . ?
C46A C47A H47A 120.2 . . ?
C49A C48A C47A 119.8(10) . . ?
C49A C48A H48A 120.1 . . ?
C47A C48A H48A 120.1 . . ?
C48A C49A C44A 122.8(10) . . ?
C48A C49A H49A 118.6 . . ?
C44A C49A H49A 118.6 . . ?

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
Zn2 O2 C1 O1 -12.0(4) 6_566 . . . ?
Zn2 O2 C1 C2 165.7(2) 6_566 . . . ?
Zn1 O1 C1 O2 2.0(5) . . . . ?
Zn1 O1 C1 C2 -175.7(2) . . . . ?
O2 C1 C2 C3 -179.9(3) . . . . ?
O1 C1 C2 C3 -2.0(5) . . . . ?
O2 C1 C2 C7 -0.4(5) . . . . ?
O1 C1 C2 C7 177.5(3) . . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C3 C4 C5 C8 178.2(4) . . . . ?
C4 C5 C6 C7 -0.7(6) . . . . ?
C8 C5 C6 C7 -178.9(4) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C3 C2 C7 C6 1.0(6) . . . . ?
C1 C2 C7 C6 -178.6(3) . . . . ?
C6 C5 C8 C13 -23.0(6) . . . . ?
C4 C5 C8 C13 158.8(4) . . . . ?
C6 C5 C8 C9 155.6(5) . . . . ?
C4 C5 C8 C9 -22.6(7) . . . . ?
C13 C8 C9 C10 0.7(8) . . . . ?
C5 C8 C9 C10 -177.9(5) . . . . ?
C8 C9 C10 C11 2.0(9) . . . . ?
C9 C10 C11 C12 -3.5(8) . . . . ?
C9 C10 C11 C14 173.4(5) . . . . ?
C10 C11 C12 C13 2.2(7) . . . . ?
C14 C11 C12 C13 -174.7(4) . . . . ?
C11 C12 C13 C8 0.6(6) . . . . ?
C9 C8 C13 C12 -2.0(7) . . . . ?
C5 C8 C13 C12 176.6(4) . . . . ?
C12 C11 C14 O3 -175.0(4) . . . . ?
C10 C11 C14 O3 8.2(6) . . . . ?
C12 C11 C14 O4 4.5(5) . . . . ?
C10 C11 C14 O4 -172.3(4) . . . . ?
O4 C14 O3 Zn1 -3.0(5) . . . 3_445 ?
C11 C14 O3 Zn1 176.5(2) . . . 3_445 ?
O3 C14 O4 Zn2 -15.2(5) . . . 8_456 ?
C11 C14 O4 Zn2 165.3(2) . . . 8_456 ?
Zn2 O6 C15 O5 -1.8(6) 6_566 . . . ?
Zn2 O6 C15 C16 179.2(2) 6_566 . . . ?
Zn1 O5 C15 O6 -9.6(4) . . . . ?
Zn1 O5 C15 C16 169.3(2) . . . . ?
O6 C15 C16 C21 6.7(5) . . . . ?
O5 C15 C16 C21 -172.3(4) . . . . ?
O6 C15 C16 C17 -176.0(3) . . . . ?
O5 C15 C16 C17 4.9(5) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C15 C16 C17 C18 -176.8(3) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C17 C18 C19 C22 179.1(4) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C22 C19 C20 C21 -179.7(5) . . . . ?
C19 C20 C21 C16 0.8(8) . . . . ?
C17 C16 C21 C20 -1.1(7) . . . . ?
C15 C16 C21 C20 176.2(4) . . . . ?
C18 C19 C22 C27 151.2(5) . . . . ?
C20 C19 C22 C27 -29.0(7) . . . . ?
C18 C19 C22 C23 -30.8(6) . . . . ?
C20 C19 C22 C23 149.0(5) . . . . ?
C27 C22 C23 C24 -1.6(7) . . . . ?
C19 C22 C23 C24 -179.6(4) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C24 C25 C26 0.7(7) . . . . ?
C23 C24 C25 C28 -177.7(4) . . . . ?
C24 C25 C26 C27 -2.3(8) . . . . ?
C28 C25 C26 C27 176.1(5) . . . . ?
C25 C26 C27 C22 2.0(9) . . . . ?
C23 C22 C27 C26 0.0(8) . . . . ?
C19 C22 C27 C26 178.1(5) . . . . ?
C26 C25 C28 O7 -173.0(4) . . . . ?
C24 C25 C28 O7 5.4(5) . . . . ?
C26 C25 C28 O8 6.1(6) . . . . ?
C24 C25 C28 O8 -175.5(4) . . . . ?
O8 C28 O7 Zn1 -17.5(5) . . . 3_455 ?
C25 C28 O7 Zn1 161.4(2) . . . 3_455 ?
O7 C28 O8 Zn2 -1.1(5) . . . 8_466 ?
C25 C28 O8 Zn2 180.0(2) . . . 8_466 ?
C33 N1 C29 C30 -1.8(8) . . . . ?
Zn1 N1 C29 C30 179.2(5) . . . . ?
C32 C31 C30 C29 0.8(8) . . . . ?
C34 C31 C30 C29 177.4(5) . . . . ?
N1 C29 C30 C31 0.4(9) . . . . ?
C30 C31 C32 C33 -0.6(8) . . . . ?
C34 C31 C32 C33 -177.3(5) . . . . ?
C29 N1 C33 C32 2.1(9) . . . . ?
Zn1 N1 C33 C32 -178.9(5) . . . . ?
C31 C32 C33 N1 -0.9(10) . . . . ?
C33A N1 C29A C30A 6.0(10) . . . . ?
Zn1 N1 C29A C30A -175.8(6) . . . . ?
N1 C29A C30A C31 -4.6(11) . . . . ?
C32A C31 C30A C29A 2.7(10) . . . . ?
C34 C31 C30A C29A -176.0(6) . . . . ?
C30A C31 C32A C33A -2.6(11) . . . . ?
C34 C31 C32A C33A 176.2(7) . . . . ?
C29A N1 C33A C32A -5.8(11) . . . . ?
Zn1 N1 C33A C32A 175.9(6) . . . . ?
C31 C32A C33A N1 4.3(13) . . . . ?
C30 C31 C34 C42 -132.1(5) . . . . ?
C32A C31 C34 C42 -39.1(7) . . . . ?
C30A C31 C34 C42 139.5(5) . . . . ?
C32 C31 C34 C42 44.5(6) . . . . ?
C30 C31 C34 C35 47.9(6) . . . . ?
C32A C31 C34 C35 140.8(6) . . . . ?
C30A C31 C34 C35 -40.5(7) . . . . ?
C32 C31 C34 C35 -135.5(5) . . . . ?
C42 C34 C35 N2 -179.1(4) . . . . ?
C31 C34 C35 N2 1.0(6) . . . . ?
C42 C34 C35 C39 0.7(6) . . . . ?
C31 C34 C35 C39 -179.3(4) . . . . ?
C34 C35 N2 C36 176.7(4) . . . . ?
C39 C35 N2 C36 -3.0(6) . . . . ?
C35 N2 C36 N3 -179.6(5) . . . . ?
C35 N2 C36 C38 -2.7(6) . . . . ?
N2 C36 N3 C37 175.1(5) . . . . ?
C38 C36 N3 C37 -2.3(6) . . . . ?
N2 C36 N3 C43 23.6(10) . . . . ?
C38 C36 N3 C43 -153.8(6) . . . . ?
N2 C36 N3 C43A -26.9(10) . . . . ?
C38 C36 N3 C43A 155.7(7) . . . . ?
C36 N3 C37 O9 -176.8(7) . . . . ?
C43 N3 C37 O9 -23.9(11) . . . . ?
C43A N3 C37 O9 25.9(11) . . . . ?
C36 N3 C37 N4 1.3(7) . . . . ?
C43 N3 C37 N4 154.2(6) . . . . ?
C43A N3 C37 N4 -156.1(7) . . . . ?
O9 C37 N4 C38 178.3(7) . . . . ?
N3 C37 N4 C38 0.3(6) . . . . ?
O9 C37 N4 C50 8.8(10) . . . . ?
N3 C37 N4 C50 -169.3(4) . . . . ?
C37 N4 C38 N5 176.5(5) . . . . ?
C50 N4 C38 N5 -14.2(7) . . . . ?
C37 N4 C38 C36 -1.7(5) . . . . ?
C50 N4 C38 C36 167.5(4) . . . . ?
N2 C36 C38 N5 6.6(7) . . . . ?
N3 C36 C38 N5 -175.8(4) . . . . ?
N2 C36 C38 N4 -175.0(4) . . . . ?
N3 C36 C38 N4 2.5(5) . . . . ?
N4 C38 N5 C39 178.3(4) . . . . ?
C36 C38 N5 C39 -3.8(6) . . . . ?
C38 N5 C39 C40 180.0(4) . . . . ?
C38 N5 C39 C35 -2.0(6) . . . . ?
N2 C35 C39 N5 5.7(6) . . . . ?
C34 C35 C39 N5 -174.0(4) . . . . ?
N2 C35 C39 C40 -176.3(4) . . . . ?
C34 C35 C39 C40 4.0(6) . . . . ?
N5 C39 C40 C41 172.0(4) . . . . ?
C35 C39 C40 C41 -6.0(6) . . . . ?
N5 C39 C40 C57 -10.4(6) . . . . ?
C35 C39 C40 C57 171.6(4) . . . . ?
C39 C40 C41 C42 3.4(6) . . . . ?
C57 C40 C41 C42 -174.2(4) . . . . ?
C35 C34 C42 C41 -3.4(6) . . . . ?
C31 C34 C42 C41 176.5(4) . . . . ?
C40 C41 C42 C34 1.4(6) . . . . ?
C36 N3 C43 C44 -102.5(7) . . . . ?
C37 N3 C43 C44 109.1(7) . . . . ?
N3 C43 C44 C45 83.1(6) . . . . ?
N3 C43 C44 C49 -95.3(6) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C46 -178.4(6) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C43 C44 C49 C48 178.4(6) . . . . ?
C38 N4 C50 C51 106.0(5) . . . . ?
C37 N4 C50 C51 -86.2(6) . . . . ?
N4 C50 C51 C56 -71.4(7) . . . . ?
N4 C50 C51 C52 110.2(6) . . . . ?
C56 C51 C52 C53 1.6(9) . . . . ?
C50 C51 C52 C53 -179.9(6) . . . . ?
C51 C52 C53 C54 2.5(10) . . . . ?
C52 C53 C54 C55 -4.7(10) . . . . ?
C53 C54 C55 C56 2.9(10) . . . . ?
C52 C51 C56 C55 -3.5(9) . . . . ?
C50 C51 C56 C55 178.1(5) . . . . ?
C54 C55 C56 C51 1.2(10) . . . . ?
C41 C40 C57 C58 124.7(5) . . . . ?
C39 C40 C57 C58 -52.9(6) . . . . ?
C41 C40 C57 C61 -51.3(6) . . . . ?
C39 C40 C57 C61 131.1(4) . . . . ?
C61 C57 C58 C59 4.8(6) . . . . ?
C40 C57 C58 C59 -171.3(4) . . . . ?
C57 C58 C59 N6 -1.8(7) . . . . ?
C58 C59 N6 C60 -2.6(6) . . . . ?
C58 C59 N6 Zn2 173.7(3) . . . . ?
C59 N6 C60 C61 4.0(5) . . . . ?
Zn2 N6 C60 C61 -172.5(3) . . . . ?
N6 C60 C61 C57 -0.9(6) . . . . ?
C58 C57 C61 C60 -3.5(6) . . . . ?
C40 C57 C61 C60 172.7(4) . . . . ?
O10 C62 N7 C63 -13.5(19) . . . . ?
O10 C62 N7 C64 179.0(12) . . . . ?
O11 C65 N8 C66 -3.0(16) . . . . ?
O11 C65 N8 C67 164.0(12) . . . . ?
O13 C71 N10 C72 176.0(15) . . . . ?
O13 C71 N10 C73 3.2(19) . . . . ?
O14 C74 N11 C75 169.7(18) . . . . ?
O14 C74 N11 C76 12(2) . . . . ?
C36 N3 C43A C44A 132.3(9) . . . . ?
C37 N3 C43A C44A -73.3(12) . . . . ?
N3 C43A C44A C45A -91.1(13) . . . . ?
N3 C43A C44A C49A 89.9(13) . . . . ?
C49A C44A C45A C46A -8.1(16) . . . . ?
C43A C44A C45A C46A 172.8(10) . . . . ?
C44A C45A C46A C47A 4.7(15) . . . . ?
C45A C46A C47A C48A 1.2(14) . . . . ?
C46A C47A C48A C49A -3.3(14) . . . . ?
C47A C48A C49A C44A -0.3(16) . . . . ?
C45A C44A C49A C48A 6.0(16) . . . . ?
C43A C44A C49A C48A -175.0(10) . . . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.103




