# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_abcz8580_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2183826'
loop_
_audit_author_name
_audit_author_address
'Zheng Li-Na'
;Xian Polytechnic University
China
;
_audit_update_record             
;
2022-07-04 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C134 H88 N32 O25 Zn8'
_chemical_formula_moiety         ?
_chemical_formula_weight         3069.32
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           125
_space_group_name_H-M_alt        'P 4/n b m'
_space_group_name_Hall           '-P 4a 2b'
_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+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z'
'y-1/2, x-1/2, z'

_cell_length_a                   31.9051(5)
_cell_length_b                   31.9051(5)
_cell_length_c                   11.0913(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11290.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      3.467
_cell_measurement_theta_max      48.2505
_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1996
_exptl_absorpt_correction_T_max  0.3057
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      190(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_monochromator  'miccor optics'
_olex2_diffrn_ambient_temperature_device ?
_diffrn_radiation_probe          ?
_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_voltage           69.71
_diffrn_source_current           2.86
_diffrn_detector                 ?
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            82009
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_theta_min         3.467
_diffrn_reflns_theta_max         57.065
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5936
_reflns_number_gt                4229
_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 BIS V6.2.12/2019-08-12'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0800P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5936
_refine_ls_number_parameters     377
_refine_ls_number_restraints     518
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.1072
_refine_ls_wR_factor_ref         0.2874
_refine_ls_wR_factor_gt          0.2753
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Zn01 Zn 0.250000 0.60064(3) 0.000000 0.0591(4) Uani 1 2 d S T P . .
Zn02 Zn 0.21576(2) 0.71576(2) 0.39330(10) 0.0620(4) Uani 1 2 d S TU P . .
O1 O 0.250000 0.750000 0.500000 0.048(2) Uani 1 8 d S TU P . .
C1_1 C 0.2448(7) 0.6550(6) 0.2196(18) 0.069(3) Uani 0.5 1 d . U P A -1
H1_1 H 0.220199 0.638823 0.232813 0.083 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.2862(2) 0.7018(3) 0.2369(6) 0.054(3) Uani 0.5 1 d G U P A -1
C3_1 C 0.2995(2) 0.6757(2) 0.1441(7) 0.056(2) Uani 0.5 1 d G U P A -1
C4_1 C 0.3351(2) 0.6859(2) 0.0781(6) 0.059(2) Uani 0.5 1 d G U P A -1
N4_1 N 0.3574(3) 0.7222(3) 0.1048(10) 0.054(3) Uani 0.5 1 d G U P A -1
C5_1 C 0.3441(4) 0.7483(3) 0.1976(12) 0.067(4) Uani 0.5 1 d G U P A -1
H5_1 H 0.359288 0.773040 0.215807 0.080 Uiso 0.5 1 calc R U P A -1
N5_1 N 0.3085(4) 0.7381(3) 0.2636(9) 0.061(3) Uani 0.5 1 d G U P A -1
N1_1 N 0.2523(5) 0.6877(5) 0.2859(13) 0.060(2) Uani 0.5 1 d . U P A -1
N2_1 N 0.2698(5) 0.6449(4) 0.1386(12) 0.057(3) Uani 0.5 1 d . U P A -1
N3_1 N 0.3501(3) 0.6623(3) -0.0176(8) 0.068(4) Uani 0.5 1 d . U P A -1
H3A_1 H 0.372481 0.670530 -0.057346 0.082 Uiso 0.5 1 calc R U P A -1
H3B_1 H 0.337215 0.638970 -0.038600 0.082 Uiso 0.5 1 calc R U P A -1
C1_2 C 0.1607(5) 0.6550(6) 0.4346(9) 0.125(4) Uani 0.5 1 d D U P A -1
C2_2 C 0.1219(3) 0.6381(4) 0.4983(9) 0.161(4) Uani 0.5 1 d DG U P A -1
C3_2 C 0.1090(4) 0.6505(4) 0.6126(10) 0.181(5) Uani 0.5 1 d DG U P A -1
H3_2 H 0.124779 0.670696 0.656081 0.218 Uiso 0.5 1 calc R U P A -1
C4_2 C 0.0731(4) 0.6332(4) 0.6632(9) 0.200(5) Uani 0.5 1 d DG U P A -1
H4_2 H 0.064272 0.641702 0.741291 0.240 Uiso 0.5 1 calc R U P A -1
C5_2 C 0.0500(3) 0.6036(3) 0.5995(8) 0.209(5) Uani 0.5 1 d DG U P A -1
C6_2 C 0.0629(4) 0.5912(5) 0.4853(9) 0.196(5) Uani 0.5 1 d DG U P A -1
H6_2 H 0.047190 0.570967 0.441766 0.235 Uiso 0.5 1 calc R U P A -1
C7_2 C 0.0989(4) 0.6084(5) 0.4347(9) 0.183(5) Uani 0.5 1 d DG U P A -1
H7_2 H 0.107696 0.599960 0.356554 0.219 Uiso 0.5 1 calc R U P A -1
C8_2 C 0.0118(3) 0.5846(3) 0.6506(7) 0.233(5) Uani 0.5 1 d DG U P A -1
C9_2 C 0.0085(3) 0.5412(3) 0.6518(12) 0.234(6) Uani 0.5 1 d DG U P A -1
H9_2 H 0.030527 0.524485 0.620173 0.280 Uiso 0.5 1 calc R U P A -1
N2_2 N -0.0271(4) 0.5222(3) 0.6992(13) 0.237(6) Uani 0.5 1 d DG U P A -1
C11_2 C -0.0594(3) 0.5467(4) 0.7454(8) 0.248(5) Uani 0.5 1 d DG U P A -1
C12_2 C -0.0561(3) 0.5902(3) 0.7442(11) 0.258(6) Uani 0.5 1 d DG U P A -1
C13_2 C -0.0205(3) 0.6091(3) 0.6968(11) 0.250(6) Uani 0.5 1 d DG U P A -1
H13_2 H -0.018182 0.638808 0.696017 0.300 Uiso 0.5 1 calc R U P A -1
C14_2 C -0.0968(4) 0.5248(4) 0.7954(11) 0.240(4) Uani 0.5 1 d DG U P A -1
C15_2 C -0.1183(5) 0.5415(4) 0.8932(15) 0.252(6) Uani 0.5 1 d DG U P A -1
H15_2 H -0.114007 0.569912 0.915784 0.302 Uiso 0.5 1 calc R U P A -1
C16_2 C -0.1461(5) 0.5167(5) 0.9581(15) 0.242(6) Uani 0.5 1 d DG U P A -1
H16_2 H -0.160835 0.528112 1.024905 0.290 Uiso 0.5 1 calc R U P A -1
C17_2 C -0.1524(5) 0.4751(4) 0.9251(14) 0.209(4) Uani 0.5 1 d DG U P A -1
C18_2 C -0.1309(6) 0.4584(4) 0.8273(16) 0.214(4) Uani 0.5 1 d DG U P A -1
H18_2 H -0.135257 0.430000 0.804756 0.257 Uiso 0.5 1 calc R U P A -1
C19_2 C -0.1031(5) 0.4832(4) 0.7625(14) 0.231(4) Uani 0.5 1 d DG U P A -1
H19_2 H -0.088428 0.471799 0.695633 0.278 Uiso 0.5 1 calc R U P A -1
C20_2 C -0.1833(7) 0.4466(6) 0.9890(18) 0.166(4) Uani 0.5 1 d D U P A -1
O1_2 O 0.1590(15) 0.6557(16) 0.3206(8) 0.115(5) Uani 0.5 1 d D U P A -1
O2_2 O 0.1890(3) 0.6730(3) 0.4913(8) 0.100(3) Uani 0.5 1 d D U P A -1
O3_2 O -0.2019(6) 0.4203(5) 0.921(2) 0.098(4) Uani 0.5 1 d D U P A -1
O4_2 O -0.2008(6) 0.4597(6) 1.0827(16) 0.192(6) Uani 0.5 1 d D U P A -1
N1_2 N -0.0895(5) 0.6163(5) 0.792(2) 0.293(10) Uani 0.5 1 d D U P A -1
H1A_2 H -0.087042 0.643742 0.791050 0.351 Uiso 0.5 1 calc R U P A -1
H1B_2 H -0.112163 0.604601 0.822453 0.351 Uiso 0.5 1 calc R U P A -1
C1A C -0.2098(5) 0.4506(6) 0.862(2) 0.154(4) Uani 0.5 1 d D U P B 2
C2A C -0.1790(4) 0.4814(4) 0.8059(11) 0.198(4) Uani 0.5 1 d DG U P B 2
C3A C -0.1935(4) 0.5181(5) 0.7524(16) 0.217(5) Uani 0.5 1 d DG U P B 2
H3A H -0.221399 0.527211 0.766400 0.260 Uiso 0.5 1 calc R U P B 2
C4A C -0.1671(5) 0.5413(4) 0.6784(16) 0.233(5) Uani 0.5 1 d DG U P B 2
H4A H -0.177014 0.566369 0.641816 0.279 Uiso 0.5 1 calc R U P B 2
C5A C -0.1263(4) 0.5279(4) 0.6578(11) 0.236(4) Uani 0.5 1 d DG U P B 2
C6A C -0.1118(4) 0.4913(5) 0.7113(17) 0.232(4) Uani 0.5 1 d DG U P B 2
H6A H -0.083891 0.482147 0.697297 0.278 Uiso 0.5 1 calc R U P B 2
C7A C -0.1382(5) 0.4680(5) 0.7853(16) 0.215(4) Uani 0.5 1 d DG U P B 2
H7A H -0.128276 0.442989 0.821882 0.258 Uiso 0.5 1 calc R U P B 2
C8A C -0.0992(4) 0.5524(4) 0.5752(8) 0.255(5) Uani 0.5 1 d D U P B 2
C9A C -0.1123(6) 0.5913(4) 0.5336(10) 0.267(7) Uani 0.5 1 d D U P B 2
H9A H -0.138684 0.601823 0.559127 0.321 Uiso 0.25 1 calc R U P B 2
C13A C -0.0607(3) 0.5365(3) 0.5389(3) 0.263(6) Uani 0.25 1 d D U P B 2
H13A H -0.051129 0.509966 0.566282 0.316 Uiso 0.25 1 calc R U P B 2
O1A O -0.2481(4) 0.4595(4) 0.8517(12) 0.140(5) Uani 0.5 1 d D U P B 2
O2A O -0.1965(8) 0.4204(7) 0.919(3) 0.142(4) Uani 0.5 1 d D U P B 2
N2A N -0.0607(3) 0.5365(3) 0.5389(3) 0.263(6) Uani 0.25 1 d . U P C 1
N1A N -0.108631 0.655441 0.419535 0.273 Uani 0.25 1 d . . P D 1
H1A H -0.094649 0.671221 0.368380 0.328 Uiso 0.25 1 d R U P D 1
H1B H -0.133090 0.663828 0.447153 0.328 Uiso 0.25 1 d R U P D 1


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
Zn01 O2A 2.04(2) 9_566 ?
Zn01 O2A 2.04(2) 13_664 ?
Zn01 N2_1 2.182(13) . ?
Zn01 C1A 2.582(14) 13_664 ?
Zn01 C1A 2.582(14) 9_566 ?
Zn02 N1_1 1.891(14) . ?
Zn02 O2_2 1.942(9) . ?
Zn02 O1 1.9462(11) . ?
Zn02 Zn02 3.090(2) 2_565 ?
C1_1 N2_1 1.245(18) . ?
C1_1 N1_1 1.299(16) . ?
C1_1 C2_1 2.003(16) . ?
C2_1 N1_1 1.292(14) . ?
C2_1 C3_1 1.3900 . ?
C2_1 N5_1 1.3900 . ?
C3_1 N2_1 1.365(11) . ?
C3_1 C4_1 1.3900 . ?
C4_1 N3_1 1.388(10) . ?
C4_1 N4_1 1.3900 . ?
N4_1 C5_1 1.3900 . ?
C5_1 N5_1 1.3900 . ?
C1_2 O2_2 1.240(10) . ?
C1_2 O1_2 1.266(11) . ?
C1_2 C2_2 1.525(13) . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C8_2 1.475(6) . ?
C6_2 C7_2 1.3900 . ?
C8_2 C9_2 1.3900 . ?
C8_2 C13_2 1.3900 . ?
C9_2 N2_2 1.3900 . ?
N2_2 C11_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C11_2 C14_2 1.491(7) . ?
C12_2 C13_2 1.3900 . ?
C12_2 N1_2 1.455(10) . ?
C14_2 C15_2 1.3900 . ?
C14_2 C19_2 1.3900 . ?
C15_2 C16_2 1.3900 . ?
C16_2 C17_2 1.3900 . ?
C17_2 C18_2 1.3900 . ?
C17_2 C20_2 1.517(15) . ?
C18_2 C19_2 1.3900 . ?
C20_2 O4_2 1.250(14) . ?
C20_2 O3_2 1.272(16) . ?
C1A O2A 1.230(13) . ?
C1A O1A 1.261(13) . ?
C1A C2A 1.522(13) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
C5A C8A 1.480(9) . ?
C6A C7A 1.3900 . ?
C8A C13A 1.3899(10) . ?
C8A C9A 1.3900(10) . ?
C9A C9A 1.20(3) 8_556 ?
C13A C13A 1.3899(10) 8_556 ?
N2A N2A 1.3899(10) 8_556 ?

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
O2A Zn01 O2A 141.6(15) 9_566 13_664 ?
N2_1 Zn01 C1A 133.2(6) . 13_664 ?
N2_1 Zn01 C1A 97.8(7) . 9_566 ?
N1_1 Zn02 O2_2 106.9(6) . . ?
N1_1 Zn02 O1 107.6(5) . . ?
O2_2 Zn02 O1 107.5(3) . . ?
N1_1 Zn02 Zn02 84.2(5) . 2_565 ?
O2_2 Zn02 Zn02 143.9(3) . 2_565 ?
O1 Zn02 Zn02 37.45(3) . 2_565 ?
Zn02 O1 Zn02 105.10(7) 12_666 11_566 ?
Zn02 O1 Zn02 111.70(4) 12_666 2_565 ?
Zn02 O1 Zn02 111.70(4) 11_566 2_565 ?
Zn02 O1 Zn02 111.70(4) 12_666 . ?
Zn02 O1 Zn02 111.70(4) 11_566 . ?
Zn02 O1 Zn02 105.10(7) 2_565 . ?
N2_1 C1_1 N1_1 119.8(16) . . ?
N2_1 C1_1 C2_1 80.7(11) . . ?
N1_1 C1_1 C2_1 39.2(8) . . ?
N1_1 C2_1 C3_1 111.0(7) . . ?
N1_1 C2_1 N5_1 129.0(7) . . ?
C3_1 C2_1 N5_1 120.0 . . ?
N1_1 C2_1 C1_1 39.5(7) . . ?
C3_1 C2_1 C1_1 71.6(6) . . ?
N5_1 C2_1 C1_1 168.1(6) . . ?
N2_1 C3_1 C4_1 135.3(8) . . ?
N2_1 C3_1 C2_1 104.6(8) . . ?
C4_1 C3_1 C2_1 120.0 . . ?
N3_1 C4_1 N4_1 116.0(7) . . ?
N3_1 C4_1 C3_1 123.9(7) . . ?
N4_1 C4_1 C3_1 120.0 . . ?
C4_1 N4_1 C5_1 120.0 . . ?
N4_1 C5_1 N5_1 120.0 . . ?
C5_1 N5_1 C2_1 120.0 . . ?
C2_1 N1_1 C1_1 101.3(12) . . ?
C2_1 N1_1 Zn02 128.0(10) . . ?
C1_1 N1_1 Zn02 128.6(12) . . ?
C1_1 N2_1 C3_1 103.1(13) . . ?
C1_1 N2_1 Zn01 119.3(10) . . ?
C3_1 N2_1 Zn01 134.3(10) . . ?
O2_2 C1_2 O1_2 121.9(12) . . ?
O2_2 C1_2 C2_2 121.3(10) . . ?
O1_2 C1_2 C2_2 115.8(13) . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C3_2 C2_2 C1_2 124.2(6) . . ?
C7_2 C2_2 C1_2 115.8(6) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 C8_2 118.6(3) . . ?
C4_2 C5_2 C8_2 121.4(3) . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C9_2 C8_2 C13_2 120.0 . . ?
C9_2 C8_2 C5_2 118.4(3) . . ?
C13_2 C8_2 C5_2 121.6(3) . . ?
C8_2 C9_2 N2_2 120.0 . . ?
C11_2 N2_2 C9_2 120.0 . . ?
N2_2 C11_2 C12_2 120.0 . . ?
N2_2 C11_2 C14_2 117.8(3) . . ?
C12_2 C11_2 C14_2 122.2(3) . . ?
C13_2 C12_2 C11_2 120.0 . . ?
C13_2 C12_2 N1_2 119.2(4) . . ?
C11_2 C12_2 N1_2 120.8(4) . . ?
C12_2 C13_2 C8_2 120.0 . . ?
C15_2 C14_2 C19_2 120.0 . . ?
C15_2 C14_2 C11_2 120.4(4) . . ?
C19_2 C14_2 C11_2 117.7(4) . . ?
C14_2 C15_2 C16_2 120.0 . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C16_2 C17_2 C20_2 122.9(7) . . ?
C18_2 C17_2 C20_2 117.1(6) . . ?
C19_2 C18_2 C17_2 120.0 . . ?
C18_2 C19_2 C14_2 120.0 . . ?
O4_2 C20_2 O3_2 120(2) . . ?
O4_2 C20_2 C17_2 118.6(12) . . ?
O3_2 C20_2 C17_2 115.0(13) . . ?
C1_2 O2_2 Zn02 111.1(8) . . ?
O2A C1A O1A 123.8(16) . . ?
O2A C1A C2A 119.6(12) . . ?
O1A C1A C2A 116.4(11) . . ?
O2A C1A Zn01 50.9(13) . 9_566 ?
O1A C1A Zn01 73.3(8) . 9_566 ?
C2A C1A Zn01 166.3(14) . 9_566 ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 120.2(8) . . ?
C7A C2A C1A 118.2(9) . . ?
C2A C3A C4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A C8A 119.1(8) . . ?
C6A C5A C8A 120.9(9) . . ?
C7A C6A C5A 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C13A C8A C9A 119.6(10) . . ?
C13A C8A C5A 120.3(8) . . ?
C9A C8A C5A 120.1(10) . . ?
C9A C9A C8A 122.4(8) 8_556 . ?
C8A C13A C13A 118.0(5) . 8_556 ?
C1A O2A Zn01 101.3(16) . 9_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1_1 C2_1 C3_1 N2_1 1.7(13) . . . . ?
N5_1 C2_1 C3_1 N2_1 -177.0(8) . . . . ?
C1_1 C2_1 C3_1 N2_1 -0.1(9) . . . . ?
N1_1 C2_1 C3_1 C4_1 178.7(11) . . . . ?
N5_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 176.9(6) . . . . ?
N2_1 C3_1 C4_1 N3_1 -2.7(10) . . . . ?
C2_1 C3_1 C4_1 N3_1 -178.5(9) . . . . ?
N2_1 C3_1 C4_1 N4_1 175.9(11) . . . . ?
C2_1 C3_1 C4_1 N4_1 0.0 . . . . ?
N3_1 C4_1 N4_1 C5_1 178.6(8) . . . . ?
C3_1 C4_1 N4_1 C5_1 0.0 . . . . ?
C4_1 N4_1 C5_1 N5_1 0.0 . . . . ?
N4_1 C5_1 N5_1 C2_1 0.0 . . . . ?
N1_1 C2_1 N5_1 C5_1 -178.4(14) . . . . ?
C3_1 C2_1 N5_1 C5_1 0.0 . . . . ?
C1_1 C2_1 N5_1 C5_1 -165(3) . . . . ?
C3_1 C2_1 N1_1 C1_1 -2.7(14) . . . . ?
N5_1 C2_1 N1_1 C1_1 175.8(8) . . . . ?
C3_1 C2_1 N1_1 Zn02 -167.1(8) . . . . ?
N5_1 C2_1 N1_1 Zn02 11(2) . . . . ?
C1_1 C2_1 N1_1 Zn02 -164(2) . . . . ?
N2_1 C1_1 N1_1 C2_1 3.2(18) . . . . ?
N2_1 C1_1 N1_1 Zn02 167.5(15) . . . . ?
C2_1 C1_1 N1_1 Zn02 164(2) . . . . ?
O2_2 Zn02 N1_1 C2_1 -152.6(15) . . . . ?
O1 Zn02 N1_1 C2_1 -37.4(18) . . . . ?
Zn02 Zn02 N1_1 C2_1 -7.8(16) 2_565 . . . ?
O2_2 Zn02 N1_1 C1_1 47.1(14) . . . . ?
O1 Zn02 N1_1 C1_1 162.3(12) . . . . ?
Zn02 Zn02 N1_1 C1_1 -168.1(13) 2_565 . . . ?
N1_1 C1_1 N2_1 C3_1 -2.2(18) . . . . ?
C2_1 C1_1 N2_1 C3_1 -0.1(9) . . . . ?
N1_1 C1_1 N2_1 Zn01 -164.6(13) . . . . ?
C2_1 C1_1 N2_1 Zn01 -162.5(10) . . . . ?
C4_1 C3_1 N2_1 C1_1 -176.1(9) . . . . ?
C2_1 C3_1 N2_1 C1_1 0.2(14) . . . . ?
C4_1 C3_1 N2_1 Zn01 -17.7(18) . . . . ?
C2_1 C3_1 N2_1 Zn01 158.6(12) . . . . ?
O2_2 C1_2 C2_2 C3_2 18.4(16) . . . . ?
O1_2 C1_2 C2_2 C3_2 -151(4) . . . . ?
O2_2 C1_2 C2_2 C7_2 -161.7(15) . . . . ?
O1_2 C1_2 C2_2 C7_2 29(4) . . . . ?
C7_2 C2_2 C3_2 C4_2 0.0 . . . . ?
C1_2 C2_2 C3_2 C4_2 179.9(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C6_2 0.0 . . . . ?
C3_2 C4_2 C5_2 C8_2 179.9(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.0 . . . . ?
C8_2 C5_2 C6_2 C7_2 -179.9(3) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.0 . . . . ?
C3_2 C2_2 C7_2 C6_2 0.0 . . . . ?
C1_2 C2_2 C7_2 C6_2 -179.9(3) . . . . ?
C6_2 C5_2 C8_2 C9_2 51.6(9) . . . . ?
C4_2 C5_2 C8_2 C9_2 -128.3(9) . . . . ?
C6_2 C5_2 C8_2 C13_2 -128.4(9) . . . . ?
C4_2 C5_2 C8_2 C13_2 51.7(9) . . . . ?
C13_2 C8_2 C9_2 N2_2 0.0 . . . . ?
C5_2 C8_2 C9_2 N2_2 -180.0(3) . . . . ?
C8_2 C9_2 N2_2 C11_2 0.0 . . . . ?
C9_2 N2_2 C11_2 C12_2 0.0 . . . . ?
C9_2 N2_2 C11_2 C14_2 -179.8(3) . . . . ?
N2_2 C11_2 C12_2 C13_2 0.0 . . . . ?
C14_2 C11_2 C12_2 C13_2 179.8(3) . . . . ?
N2_2 C11_2 C12_2 N1_2 -180.0(3) . . . . ?
C14_2 C11_2 C12_2 N1_2 -0.1(4) . . . . ?
C11_2 C12_2 C13_2 C8_2 0.0 . . . . ?
N1_2 C12_2 C13_2 C8_2 180.0(3) . . . . ?
C9_2 C8_2 C13_2 C12_2 0.0 . . . . ?
C5_2 C8_2 C13_2 C12_2 180.0(3) . . . . ?
N2_2 C11_2 C14_2 C15_2 146.1(10) . . . . ?
C12_2 C11_2 C14_2 C15_2 -33.8(10) . . . . ?
N2_2 C11_2 C14_2 C19_2 -18.4(11) . . . . ?
C12_2 C11_2 C14_2 C19_2 161.8(11) . . . . ?
C19_2 C14_2 C15_2 C16_2 0.0 . . . . ?
C11_2 C14_2 C15_2 C16_2 -164.1(9) . . . . ?
C14_2 C15_2 C16_2 C17_2 0.0 . . . . ?
C15_2 C16_2 C17_2 C18_2 0.0 . . . . ?
C15_2 C16_2 C17_2 C20_2 -178.0(17) . . . . ?
C16_2 C17_2 C18_2 C19_2 0.0 . . . . ?
C20_2 C17_2 C18_2 C19_2 178.1(16) . . . . ?
C17_2 C18_2 C19_2 C14_2 0.0 . . . . ?
C15_2 C14_2 C19_2 C18_2 0.0 . . . . ?
C11_2 C14_2 C19_2 C18_2 164.5(8) . . . . ?
C16_2 C17_2 C20_2 O4_2 -7(3) . . . . ?
C18_2 C17_2 C20_2 O4_2 175(2) . . . . ?
C16_2 C17_2 C20_2 O3_2 145(2) . . . . ?
C18_2 C17_2 C20_2 O3_2 -33(3) . . . . ?
O1_2 C1_2 O2_2 Zn02 20(5) . . . . ?
C2_2 C1_2 O2_2 Zn02 -148.3(8) . . . . ?
O2A C1A C2A C3A -173(3) . . . . ?
O1A C1A C2A C3A 3(3) . . . . ?
Zn01 C1A C2A C3A -130(5) 9_566 . . . ?
O2A C1A C2A C7A 22(3) . . . . ?
O1A C1A C2A C7A -162.8(18) . . . . ?
Zn01 C1A C2A C7A 64(6) 9_566 . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C4A -165.5(13) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C3A C4A C5A C8A 177.8(4) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C8A C5A C6A C7A -177.8(4) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1A C2A C7A C6A 165.7(13) . . . . ?
C4A C5A C8A C13A -170.3(8) . . . . ?
C6A C5A C8A C13A 7.5(8) . . . . ?
C4A C5A C8A C9A 9.7(8) . . . . ?
C6A C5A C8A C9A -172.5(8) . . . . ?
C13A C8A C9A C9A 0.0(3) . . . 8_556 ?
C5A C8A C9A C9A 180.0(4) . . . 8_556 ?
C9A C8A C13A C13A -0.1(3) . . . 8_556 ?
C5A C8A C13A C13A 180.0(4) . . . 8_556 ?
O1A C1A O2A Zn01 -7(4) . . . 9_566 ?
C2A C1A O2A Zn01 168.0(17) . . . 9_566 ?

