# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2286238'
loop_
_audit_author_name
_audit_author_address
Zn
;Henan University of Chinese Medicine
China
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H44 Br8 N32 Zn4, 4(ClO4), 4(CH4O),[4(CH4O)], [5(H2O)]'
_chemical_formula_sum            'C72 H86 Br8 Cl4 N32 O29 Zn4'
_chemical_formula_weight         2906.28
_chemical_melting_point          ?
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'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_H-M_alt        'P 42/n m c'
_space_group_name_Hall           '-P 4ac 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z+1/2'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z+1/2'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-x, y+1/2, -z'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z-1/2'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z-1/2'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'x, -y-1/2, z'
'y, x, z-1/2'

_cell_length_a                   22.5744(9)
_cell_length_b                   22.5744(9)
_cell_length_c                   12.3918(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6314.9(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      56.175
_cell_measurement_theta_min      4.610
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1504 before and 0.1071 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2884
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41132
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.290
_diffrn_reflns_theta_min         4.610
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2679
_reflns_number_total             3735
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1367P)²+1.5445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2192
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-O2 = Cl1-O3 = Cl1-O4
 1.4 with sigma of 0.02
 O2_$1-O4 \\sim O3-O4 \\sim O2_$1-O3 \\sim O2-O3 \\sim O2-O2_$1 \\sim O2-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H3(0.5) H1(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
5.a Riding coordinates:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C6(H6), C8(H8), C9(H9)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.49642(3) 0.42865(4) 0.43402(6) 0.1293(4) Uani 1 1 d . . . . .
Zn1 Zn 0.61173(2) 0.38827(2) 0.250000 0.0576(3) Uani 1 2 d S T P . .
N1 N 0.51437(15) 0.38328(15) 0.2310(3) 0.0713(8) Uani 1 1 d . . . . .
N2 N 0.59690(13) 0.35268(13) 0.0941(2) 0.0605(7) Uani 1 1 d . . . . .
N3 N 0.64464(14) 0.33809(15) 0.0334(2) 0.0690(8) Uani 1 1 d . . . . .
H3 H 0.641526 0.321121 -0.030317 0.083 Uiso 0.5 1 calc R U P . .
N4 N 0.69710(12) 0.38036(12) 0.17501(19) 0.0557(6) Uani 1 1 d . . . . .
C1 C 0.4719(2) 0.3992(2) 0.2989(4) 0.0892(13) Uani 1 1 d . . . . .
C2 C 0.4121(2) 0.3950(3) 0.2788(6) 0.1127(18) Uani 1 1 d . . . . .
H2 H 0.383921 0.408246 0.330268 0.135 Uiso 1 1 calc R U . . .
C3 C 0.3947(2) 0.3714(3) 0.1836(6) 0.1140(19) Uani 1 1 d . . . . .
H3A H 0.353813 0.367563 0.166938 0.137 Uiso 1 1 calc R U . . .
C4 C 0.4383(2) 0.3525(3) 0.1095(4) 0.0936(13) Uani 1 1 d . . . . .
H4 H 0.427131 0.335050 0.042807 0.112 Uiso 1 1 calc R U . . .
C5 C 0.49767(17) 0.35981(18) 0.1354(3) 0.0726(10) Uani 1 1 d . . . . .
C6 C 0.54411(17) 0.34279(19) 0.0633(3) 0.0725(10) Uani 1 1 d . . . . .
H6 H 0.535892 0.324906 -0.004460 0.087 Uiso 1 1 calc R U . . .
C7 C 0.69702(16) 0.35158(17) 0.0782(2) 0.0615(8) Uani 1 1 d . . . . .
C8 C 0.750000 0.3932(2) 0.2174(4) 0.0561(10) Uani 1 2 d S T P . .
H8 H 0.749999 0.413466 0.284518 0.067 Uiso 1 2 calc R U P . .
C9 C 0.750000 0.3372(2) 0.0277(4) 0.0634(11) Uani 1 2 d S T P . .
H9 H 0.750000 0.317750 -0.040293 0.076 Uiso 1 2 calc R U P . .
Cl1 Cl 0.44250(17) 0.250000 -0.1808(3) 0.1638(14) Uani 1 2 d DS TU P . .
O2 O 0.4751(3) 0.30079(19) -0.1686(6) 0.196(3) Uani 1 1 d D U . . .
O3 O 0.4055(7) 0.250000 -0.0815(10) 0.282(6) Uani 1 2 d DS TU P . .
O4 O 0.4053(4) 0.250000 -0.2609(6) 0.150(3) Uani 1 2 d DS TU P . .
O1 O 0.6445(2) 0.250000 -0.1191(3) 0.0881(12) Uani 1 2 d S T P . .
H1 H 0.641091 0.284140 -0.090829 0.106 Uiso 0.5 1 d R U P . .
C10 C 0.6297(7) 0.250000 -0.2250(6) 0.146(4) Uani 1 2 d S T P . .
H10A H 0.639757 0.211543 -0.256836 0.218 Uiso 0.5 1 calc R U P A -1
H10B H 0.651671 0.281361 -0.262336 0.218 Uiso 0.5 1 calc R U P A -1
H10C H 0.587103 0.257096 -0.232530 0.218 Uiso 0.5 1 calc R U P A -1


_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
Br1 C1 1.885(5) . ?
Zn1 N1 2.213(3) . ?
Zn1 N1 2.213(3) 8_665 ?
Zn1 N2 2.119(3) . ?
Zn1 N2 2.119(3) 8_665 ?
Zn1 N4 2.147(3) 8_665 ?
Zn1 N4 2.147(3) . ?
N1 C1 1.325(6) . ?
N1 C5 1.352(5) . ?
N2 N3 1.355(4) . ?
N2 C6 1.271(5) . ?
N3 H3 0.8800 . ?
N3 C7 1.341(5) . ?
N4 C7 1.365(4) . ?
N4 C8 1.336(3) . ?
C1 C2 1.375(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(9) . ?
C3 H3A 0.9500 . ?
C3 C4 1.412(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(6) . ?
C5 C6 1.430(6) . ?
C6 H6 0.9500 . ?
C7 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
Cl1 O2 1.371(5) 15_565 ?
Cl1 O2 1.371(5) . ?
Cl1 O3 1.488(11) . ?
Cl1 O4 1.300(6) . ?
O1 H1 0.8501 15_565 ?
O1 H1 0.8501 . ?
O1 C10 1.354(8) . ?
C10 H10A 0.9810 . ?
C10 H10B 0.9810 . ?
C10 H10C 0.9810 . ?

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
N1 Zn1 N1 96.46(17) 8_665 . ?
N2 Zn1 N1 118.78(12) 8_665 . ?
N2 Zn1 N1 118.78(12) . 8_665 ?
N2 Zn1 N1 74.15(12) . . ?
N2 Zn1 N1 74.15(12) 8_665 8_665 ?
N2 Zn1 N2 162.01(16) . 8_665 ?
N2 Zn1 N4 73.48(10) 8_665 8_665 ?
N2 Zn1 N4 73.48(10) . . ?
N2 Zn1 N4 93.87(11) . 8_665 ?
N2 Zn1 N4 93.87(11) 8_665 . ?
N4 Zn1 N1 147.26(11) . . ?
N4 Zn1 N1 147.26(11) 8_665 8_665 ?
N4 Zn1 N1 94.75(12) 8_665 . ?
N4 Zn1 N1 94.75(12) . 8_665 ?
N4 Zn1 N4 92.19(15) 8_665 . ?
C1 N1 Zn1 129.6(3) . . ?
C1 N1 C5 117.4(4) . . ?
C5 N1 Zn1 113.0(3) . . ?
N3 N2 Zn1 118.2(2) . . ?
C6 N2 Zn1 119.2(3) . . ?
C6 N2 N3 122.4(3) . . ?
N2 N3 H3 122.7 . . ?
C7 N3 N2 114.6(3) . . ?
C7 N3 H3 122.7 . . ?
C7 N4 Zn1 114.8(2) . . ?
C8 N4 Zn1 127.9(2) . . ?
C8 N4 C7 116.7(3) . . ?
N1 C1 Br1 116.6(3) . . ?
N1 C1 C2 125.2(5) . . ?
C2 C1 Br1 118.2(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3A 120.6 . . ?
C2 C3 C4 118.9(5) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C6 116.6(3) . . ?
C4 C5 C6 122.1(4) . . ?
N2 C6 C5 116.9(3) . . ?
N2 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
N3 C7 N4 118.2(3) . . ?
N3 C7 C9 121.3(3) . . ?
N4 C7 C9 120.4(3) . . ?
N4 C8 N4 126.7(4) . 13_755 ?
N4 C8 H8 116.6 13_755 . ?
N4 C8 H8 116.6 . . ?
C7 C9 C7 119.0(4) 13_755 . ?
C7 C9 H9 120.5 13_755 . ?
C7 C9 H9 120.5 . . ?
O2 Cl1 O2 113.5(6) . 15_565 ?
O2 Cl1 O3 102.1(4) 15_565 . ?
O2 Cl1 O3 102.1(4) . . ?
O4 Cl1 O2 115.6(3) . . ?
O4 Cl1 O2 115.6(3) . 15_565 ?
O4 Cl1 O3 105.6(7) . . ?
H1 O1 H1 130.1 . 15_565 ?
C10 O1 H1 112.20(13) . 15_565 ?
C10 O1 H1 112.2 . . ?
O1 C10 H10A 109.6 . . ?
O1 C10 H10B 109.6 . . ?
O1 C10 H10C 109.6 . . ?
H10A C10 H10B 109.4 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?

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
Br1 C1 C2 C3 -177.2(5) . . . . ?
Zn1 N1 C1 Br1 -1.9(6) . . . . ?
Zn1 N1 C1 C2 179.1(4) . . . . ?
Zn1 N1 C5 C4 179.2(4) . . . . ?
Zn1 N1 C5 C6 -0.4(5) . . . . ?
Zn1 N2 N3 C7 -3.9(4) . . . . ?
Zn1 N2 C6 C5 3.4(5) . . . . ?
Zn1 N4 C7 N3 8.2(4) . . . . ?
Zn1 N4 C7 C9 -172.1(3) . . . . ?
Zn1 N4 C8 N4 170.1(3) . . . 13_755 ?
N1 C1 C2 C3 1.8(10) . . . . ?
N1 C5 C6 N2 -1.9(6) . . . . ?
N2 N3 C7 N4 -3.0(5) . . . . ?
N2 N3 C7 C9 177.3(4) . . . . ?
N3 N2 C6 C5 179.4(3) . . . . ?
N3 C7 C9 C7 -179.3(3) . . . 13_755 ?
N4 C7 C9 C7 1.1(7) . . . 13_755 ?
C1 N1 C5 C4 -0.2(6) . . . . ?
C1 N1 C5 C6 -179.8(4) . . . . ?
C1 C2 C3 C4 -0.3(10) . . . . ?
C2 C3 C4 C5 -1.3(9) . . . . ?
C3 C4 C5 N1 1.6(8) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C4 C5 C6 N2 178.4(4) . . . . ?
C5 N1 C1 Br1 177.4(3) . . . . ?
C5 N1 C1 C2 -1.6(8) . . . . ?
C6 N2 N3 C7 -179.9(4) . . . . ?
C7 N4 C8 N4 -0.5(7) . . . 13_755 ?
C8 N4 C7 N3 -180.0(4) . . . . ?
C8 N4 C7 C9 -0.3(5) . . . . ?

_smtbx_masks_special_details     
;     
A solvent mask was calculated and 234 electrons were 
found in a volume of 2220.1Å³ in 1 void per unit cell. 
This is consistent with the presence of 4[CH4O], 4[H2O]
per Formula Unit which account for 224 electrons per unit cell.
A solvent mask was calculated and 5.5 electrons were 
found in a volume of 20Å³ both in voids 2 and 3. 
This is consistent with the presence of 0.5[H2O]
per Formula Unit which account for 5 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.843 -0.084 -0.345 2220.1 234.1 '4CH3OH, 4H2O'
2 0.250 0.750 0.750 20.0 5.5 0.5H2O
3 0.750 0.250 0.250 20.0 5.5 0.5H2O

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2286240'
loop_
_audit_author_name
_audit_author_address
zn
;Henan University of Chinese Medicine
China
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H84 N32 Zn4, 4(ClO4), 13(H2O), (CH3CN)'
_chemical_formula_sum            'C122 H113 Cl4 N33 O29 Zn4'
_chemical_formula_weight         2908.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   13.0319(3)
_cell_length_b                   19.2008(6)
_cell_length_c                   27.1911(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.818(2)
_cell_angle_gamma                90
_cell_volume                     6803.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      66.9250
_cell_measurement_theta_min      3.9530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28425
_diffrn_reflns_point_group_measured_fraction_full 0.661
_diffrn_reflns_point_group_measured_fraction_max 0.635
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.942
_diffrn_reflns_theta_min         3.741
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.299
_reflns_Friedel_fraction_full    0.323
_reflns_Friedel_fraction_max     0.293
_reflns_number_gt                12540
_reflns_number_total             17545
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Flack x determined using 2418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1796
_refine_ls_number_reflns         17545
_refine_ls_number_restraints     238
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1019
_refine_ls_restrained_S_all      1.163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.3126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl5-O17 = Cl5-O18 = Cl5-O19 = Cl5-O20
 1.44 with sigma of 0.01
 O17-O18 = O17-O19 = O17-O20 = O18-O19 = O18-O20 = O19-O20
 2.35 with sigma of 0.02
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.44 with sigma of 0.01
 O9-O10 = O9-O11 = O9-O12 = O10-O11 = O10-O12 = O11-O12
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O20)
\\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O23) \\sim Ueq,
Uanis(O25) \\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O28) \\sim Ueq, Uanis(O32)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(O26) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.002 and sigma for terminal
atoms of 0.001
4. Others
 Sof(O28A)=1-FVAR(1)
 Sof(O28)=FVAR(1)
 Sof(Cl5)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=1-FVAR(2)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(2)
 Sof(O27A)=1-FVAR(3)
 Sof(O27)=FVAR(3)
 Fixed Sof: H3(0.5) H6(0.5) H11(0.5) H14(0.5) H19(0.5) H22(0.5) H27(0.5)
 H30(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N6(H6), N11(H11), N14(H14), N19(H19), N22(H22), N27(H27), N30(H30),
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22A), C23(H23), C26(H26),
 C27(H27A), C28(H28), C29(H29), C30(H30A), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C40(H40), C42(H42), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50), C51(H51), C53(H53), C54(H54), C56(H56), C57(H57),
 C58(H58), C59(H59), C62(H62), C64(H64), C65(H65), C67(H67), C68(H68), C70(H70),
  C72(H72), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81),
 C83(H83), C84(H84), C86(H86), C87(H87), C88(H88), C89(H89), C92(H92), C93(H93),
  C94(H94), C95(H95), C97(H97), C98(H98), C100(H100), C102(H102), C105(H105),
 C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C113(H113),
 C114(H114), C116(H116), C117(H117), C118(H118), C119(H119)
5.b Idealised Me refined as rotating group:
 C122(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.49391(14) 0.98784(9) 0.49287(7) 0.0564(5) Uani 1 1 d . . . . .
Zn2 Zn 0.35800(11) 0.70385(8) 0.36399(6) 0.0424(4) Uani 1 1 d . . . . .
Zn3 Zn 0.51621(12) 0.51292(9) 0.54808(7) 0.0499(4) Uani 1 1 d . . . . .
Zn4 Zn 0.67384(14) 0.78976(10) 0.66955(8) 0.0612(5) Uani 1 1 d . . . . .
N1 N 0.5723(12) 1.0842(6) 0.5233(5) 0.069(4) Uani 1 1 d . . . . .
N2 N 0.6409(9) 0.9831(6) 0.4665(4) 0.054(3) Uani 1 1 d . . . . .
N3 N 0.6718(9) 0.9334(7) 0.4346(5) 0.067(3) Uani 1 1 d . . . . .
H3 H 0.734064 0.932485 0.422546 0.080 Uiso 0.5 1 calc R U P . .
N4 N 0.5041(8) 0.8908(5) 0.4412(4) 0.049(2) Uani 1 1 d . . . . .
N5 N 0.4549(8) 0.7901(5) 0.3928(4) 0.046(2) Uani 1 1 d . . . . .
N6 N 0.5720(7) 0.7376(6) 0.3415(4) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.632380 0.734961 0.327503 0.058 Uiso 0.5 1 calc R U P . .
N7 N 0.4952(8) 0.6910(6) 0.3296(4) 0.047(2) Uani 1 1 d . . . . .
N8 N 0.3432(8) 0.6045(5) 0.3109(3) 0.043(2) Uani 1 1 d . . . . .
N9 N 0.4933(10) 0.4079(6) 0.5022(5) 0.060(3) Uani 1 1 d . . . . .
N10 N 0.6486(9) 0.4993(6) 0.5111(4) 0.052(3) Uani 1 1 d . . . . .
N11 N 0.7264(8) 0.5445(6) 0.5187(5) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.785348 0.539266 0.503759 0.067 Uiso 0.5 1 calc R U P . .
N12 N 0.6167(7) 0.6008(5) 0.5714(4) 0.046(2) Uani 1 1 d . . . . .
N13 N 0.6735(8) 0.7007(5) 0.6165(4) 0.053(3) Uani 1 1 d . . . . .
N14 N 0.8419(9) 0.7403(8) 0.6067(6) 0.081(4) Uani 1 1 d . . . . .
H14 H 0.903713 0.737839 0.594240 0.097 Uiso 0.5 1 calc R U P . .
N15 N 0.8154(10) 0.7891(6) 0.6383(5) 0.060(3) Uani 1 1 d . . . . .
N16 N 0.7570(12) 0.8843(6) 0.7039(5) 0.070(4) Uani 1 1 d . . . . .
N17 N 0.4009(10) 1.0500(6) 0.4358(5) 0.062(3) Uani 1 1 d . . . . .
N18 N 0.3459(8) 0.9825(6) 0.5175(5) 0.052(3) Uani 1 1 d . . . . .
N19 N 0.3241(8) 0.9504(6) 0.5588(5) 0.055(3) Uani 1 1 d . . . . .
H19 H 0.261314 0.949786 0.570270 0.066 Uiso 0.5 1 calc R U P . .
N20 N 0.4972(8) 0.9234(5) 0.5635(4) 0.047(2) Uani 1 1 d . . . . .
N21 N 0.5626(8) 0.8522(5) 0.6283(4) 0.049(2) Uani 1 1 d . . . . .
N22 N 0.4573(12) 0.8120(7) 0.6900(5) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.397067 0.807570 0.703849 0.084 Uiso 0.5 1 calc R U P . .
N23 N 0.5412(10) 0.7831(7) 0.7102(5) 0.060(3) Uani 1 1 d . . . . .
N24 N 0.7192(12) 0.7219(7) 0.7414(5) 0.069(4) Uani 1 1 d . . . . .
N25 N 0.5428(9) 0.4527(5) 0.6214(4) 0.051(2) Uani 1 1 d . . . . .
N26 N 0.3765(9) 0.5168(5) 0.5864(4) 0.049(3) Uani 1 1 d . . . . .
N27 N 0.2981(8) 0.5471(6) 0.5628(4) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.236118 0.545580 0.575150 0.063 Uiso 0.5 1 calc R U P . .
N28 N 0.4098(7) 0.5767(5) 0.5003(4) 0.046(2) Uani 1 1 d . . . . .
N29 N 0.3539(7) 0.6441(5) 0.4324(4) 0.042(2) Uani 1 1 d . . . . .
N30 N 0.1779(7) 0.6818(5) 0.4280(3) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.114696 0.684721 0.438773 0.052 Uiso 0.5 1 calc R U P . .
N31 N 0.2102(7) 0.7110(5) 0.3851(4) 0.041(2) Uani 1 1 d . . . . .
N32 N 0.2757(8) 0.7749(5) 0.3019(4) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.5333(16) 1.1379(8) 0.5507(6) 0.073(5) Uani 1 1 d . . . . .
C2 C 0.4333(16) 1.1398(9) 0.5637(7) 0.085(6) Uani 1 1 d . . . . .
H2 H 0.388766 1.103221 0.553461 0.102 Uiso 1 1 calc R U . . .
C3 C 0.396(2) 1.1919(10) 0.5908(9) 0.102(7) Uani 1 1 d . . . . .
H3A H 0.325237 1.192099 0.598987 0.123 Uiso 1 1 calc R U . . .
C4 C 0.461(2) 1.2472(8) 0.6075(8) 0.093(7) Uani 1 1 d . . . . .
H4 H 0.434119 1.284996 0.625943 0.112 Uiso 1 1 calc R U . . .
C5 C 0.559(2) 1.2442(9) 0.5966(7) 0.086(6) Uani 1 1 d . . . . .
H5 H 0.602515 1.279257 0.609812 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6033(15) 1.1927(7) 0.5667(6) 0.068(4) Uani 1 1 d . . . . .
C7 C 0.7079(17) 1.1906(9) 0.5544(7) 0.082(5) Uani 1 1 d . U . . .
H7 H 0.753959 1.225383 0.566110 0.099 Uiso 1 1 calc R U . . .
C8 C 0.7413(17) 1.1390(8) 0.5259(6) 0.079(5) Uani 1 1 d . . . . .
H8 H 0.810744 1.137967 0.515835 0.095 Uiso 1 1 calc R U . . .
C9 C 0.6729(12) 1.0860(7) 0.5109(5) 0.059(3) Uani 1 1 d . . . . .
C10 C 0.7063(13) 1.0294(8) 0.4804(6) 0.065(4) Uani 1 1 d . . . . .
H10 H 0.775816 1.026366 0.470611 0.078 Uiso 1 1 calc R U . . .
C11 C 0.5994(10) 0.8851(7) 0.4227(5) 0.053(3) Uani 1 1 d . . . . .
C12 C 0.6267(10) 0.8347(8) 0.3895(6) 0.064(4) Uani 1 1 d . . . . .
H12 H 0.694028 0.832237 0.376658 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5521(9) 0.7884(6) 0.3758(4) 0.043(2) Uani 1 1 d . U . . .
C14 C 0.4358(9) 0.8419(6) 0.4261(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.5108(9) 0.6448(7) 0.2979(4) 0.046(3) Uani 1 1 d . . . . .
H15 H 0.575073 0.640775 0.282137 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4270(9) 0.5977(6) 0.2864(4) 0.044(3) Uani 1 1 d . . . . .
C17 C 0.4423(12) 0.5483(7) 0.2477(5) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.505051 0.545950 0.230396 0.071 Uiso 1 1 calc R U . . .
C18 C 0.3623(11) 0.5047(7) 0.2370(6) 0.061(4) Uani 1 1 d . . . . .
H18 H 0.369527 0.471033 0.211670 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2711(11) 0.5085(6) 0.2621(5) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.1840(13) 0.4645(7) 0.2519(5) 0.062(4) Uani 1 1 d . . . . .
H20 H 0.187369 0.430000 0.226946 0.075 Uiso 1 1 calc R U . . .
C21 C 0.0983(12) 0.4724(7) 0.2778(6) 0.060(4) Uani 1 1 d . . . . .
H21 H 0.041381 0.443142 0.270323 0.072 Uiso 1 1 calc R U . . .
C22 C 0.0883(12) 0.5219(8) 0.3153(6) 0.065(4) Uani 1 1 d . . . . .
H22A H 0.025744 0.526269 0.332513 0.078 Uiso 1 1 calc R U . . .
C23 C 0.1716(12) 0.5645(8) 0.3268(5) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.166303 0.597419 0.352727 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2627(10) 0.5595(6) 0.3009(5) 0.047(3) Uani 1 1 d . . . . .
C25 C 0.3304(9) 0.8433(6) 0.4457(4) 0.041(2) Uani 1 1 d . . . . .
C26 C 0.3086(11) 0.8129(7) 0.4901(5) 0.055(3) Uani 1 1 d . . . . .
H26 H 0.362084 0.791767 0.508936 0.066 Uiso 1 1 calc R U . . .
C27 C 0.2105(15) 0.8127(10) 0.5072(7) 0.084(5) Uani 1 1 d . . . . .
H27A H 0.194950 0.790401 0.537354 0.100 Uiso 1 1 calc R U . . .
C28 C 0.1319(13) 0.8463(12) 0.4791(10) 0.099(7) Uani 1 1 d . . . . .
H28 H 0.063474 0.847068 0.490703 0.118 Uiso 1 1 calc R U . . .
C29 C 0.1545(12) 0.8771(10) 0.4361(8) 0.079(5) Uani 1 1 d . . . . .
H29 H 0.102341 0.900430 0.417715 0.095 Uiso 1 1 calc R U . . .
C30 C 0.2516(11) 0.8749(8) 0.4191(6) 0.064(4) Uani 1 1 d . . . . .
H30A H 0.266056 0.895429 0.388159 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4151(14) 0.3612(7) 0.4983(6) 0.065(4) Uani 1 1 d . . . . .
C32 C 0.3201(16) 0.3716(9) 0.5234(7) 0.080(5) Uani 1 1 d . . . . .
H32 H 0.310779 0.411846 0.543105 0.096 Uiso 1 1 calc R U . . .
C33 C 0.2442(19) 0.3244(10) 0.5190(8) 0.095(6) Uani 1 1 d . . . . .
H33 H 0.184403 0.331082 0.538054 0.114 Uiso 1 1 calc R U . . .
C34 C 0.248(2) 0.2667(11) 0.4886(10) 0.111(8) Uani 1 1 d . . . . .
H34 H 0.188970 0.238063 0.483609 0.134 Uiso 1 1 calc R U . . .
C35 C 0.3376(17) 0.2524(12) 0.4661(8) 0.093(6) Uani 1 1 d . U . . .
H35 H 0.342711 0.210243 0.448023 0.112 Uiso 1 1 calc R U . . .
C36 C 0.4251(19) 0.2975(8) 0.4681(8) 0.084(6) Uani 1 1 d . . . . .
C37 C 0.5127(18) 0.2890(9) 0.4448(9) 0.089(6) Uani 1 1 d . . . . .
H37 H 0.521812 0.247520 0.426270 0.107 Uiso 1 1 calc R U . . .
C38 C 0.5922(17) 0.3373(10) 0.4460(7) 0.088(5) Uani 1 1 d . . . . .
H38 H 0.652149 0.332207 0.426864 0.105 Uiso 1 1 calc R U . . .
C39 C 0.5770(13) 0.3951(7) 0.4779(6) 0.061(4) Uani 1 1 d . . . . .
C40 C 0.6640(12) 0.4453(8) 0.4813(5) 0.061(4) Uani 1 1 d . . . . .
H40 H 0.725663 0.439318 0.463637 0.073 Uiso 1 1 calc R U . . .
C41 C 0.7114(9) 0.5983(6) 0.5501(5) 0.048(3) Uani 1 1 d . . . . .
C42 C 0.7871(11) 0.6423(8) 0.5605(6) 0.064(4) Uani 1 1 d . . . . .
H42 H 0.851746 0.638206 0.545091 0.076 Uiso 1 1 calc R U . . .
C43 C 0.7688(10) 0.6955(7) 0.5952(6) 0.056(3) Uani 1 1 d . . . . .
C44 C 0.6041(9) 0.6529(6) 0.6029(5) 0.046(3) Uani 1 1 d . . . . .
C45 C 0.5002(10) 0.6582(7) 0.6259(5) 0.052(3) Uani 1 1 d . . . . .
C46 C 0.4826(12) 0.6290(8) 0.6726(5) 0.061(3) Uani 1 1 d . . . . .
H46 H 0.537173 0.608340 0.690986 0.073 Uiso 1 1 calc R U . . .
C47 C 0.3861(15) 0.6309(9) 0.6908(6) 0.076(4) Uani 1 1 d . . . . .
H47 H 0.372436 0.609104 0.721399 0.092 Uiso 1 1 calc R U . . .
C48 C 0.3076(13) 0.6643(10) 0.6655(7) 0.080(5) Uani 1 1 d . . . . .
H48 H 0.241346 0.666942 0.679493 0.096 Uiso 1 1 calc R U . . .
C49 C 0.3245(12) 0.6937(9) 0.6203(7) 0.073(4) Uani 1 1 d . . . . .
H49 H 0.269678 0.715640 0.602862 0.087 Uiso 1 1 calc R U . . .
C50 C 0.4229(11) 0.6914(8) 0.5999(5) 0.059(3) Uani 1 1 d . . . . .
H50 H 0.435878 0.712329 0.568980 0.071 Uiso 1 1 calc R U . . .
C51 C 0.8821(12) 0.8349(8) 0.6521(6) 0.068(4) Uani 1 1 d . . . . .
H51 H 0.949046 0.834832 0.638743 0.082 Uiso 1 1 calc R U . . .
C52 C 0.8535(12) 0.8859(8) 0.6879(7) 0.068(4) Uani 1 1 d . . . . .
C53 C 0.9216(18) 0.9389(11) 0.7056(8) 0.089(6) Uani 1 1 d . . . . .
H53 H 0.988719 0.940445 0.692398 0.107 Uiso 1 1 calc R U . . .
C54 C 0.8991(19) 0.9833(10) 0.7371(11) 0.103(7) Uani 1 1 d . . . . .
H54 H 0.948353 1.016425 0.748207 0.124 Uiso 1 1 calc R U . . .
C55 C 0.7936(18) 0.9831(8) 0.7570(8) 0.087(6) Uani 1 1 d . . . . .
C56 C 0.7578(18) 1.0329(9) 0.7916(7) 0.085(5) Uani 1 1 d . . . . .
H56 H 0.802834 1.068246 0.803422 0.102 Uiso 1 1 calc R U . . .
C57 C 0.6630(17) 1.0302(9) 0.8073(7) 0.082(5) Uani 1 1 d . . . . .
H57 H 0.641153 1.061796 0.831876 0.098 Uiso 1 1 calc R U . . .
C58 C 0.5901(19) 0.9784(9) 0.7869(7) 0.083(5) Uani 1 1 d . . . . .
H58 H 0.521002 0.978217 0.797554 0.100 Uiso 1 1 calc R U . . .
C59 C 0.6200(17) 0.9332(9) 0.7547(7) 0.083(5) Uani 1 1 d . . . . .
H59 H 0.572607 0.900259 0.741567 0.099 Uiso 1 1 calc R U . . .
C60 C 0.7250(12) 0.9331(8) 0.7387(6) 0.064(4) Uani 1 1 d . . . . .
C61 C 0.3024(9) 0.8029(6) 0.2583(5) 0.047(3) Uani 1 1 d . . . . .
C62 C 0.4081(11) 0.8098(7) 0.2475(5) 0.052(3) Uani 1 1 d . . . . .
H62 H 0.458165 0.795374 0.271046 0.062 Uiso 1 1 calc R U . . .
C63 C 0.4390(12) 0.8371(9) 0.2035(6) 0.068(4) Uani 1 1 d . . . . .
C64 C 0.3642(14) 0.8603(10) 0.1686(7) 0.078(4) Uani 1 1 d . . . . .
H64 H 0.386208 0.879031 0.138160 0.093 Uiso 1 1 calc R U . . .
C65 C 0.2612(14) 0.8563(8) 0.1777(5) 0.067(4) Uani 1 1 d . . . . .
H65 H 0.212353 0.872736 0.154206 0.080 Uiso 1 1 calc R U . . .
C66 C 0.2290(10) 0.8274(7) 0.2227(5) 0.050(3) Uani 1 1 d . . . . .
C67 C 0.1234(13) 0.8224(8) 0.2348(6) 0.066(4) Uani 1 1 d . . . . .
H67 H 0.072589 0.836659 0.211534 0.079 Uiso 1 1 calc R U . . .
C68 C 0.0945(11) 0.7978(7) 0.2786(5) 0.054(3) Uani 1 1 d . . . . .
H68 H 0.024168 0.796883 0.287271 0.064 Uiso 1 1 calc R U . . .
C69 C 0.1722(9) 0.7730(6) 0.3120(5) 0.046(3) Uani 1 1 d . . . . .
C70 C 0.1411(8) 0.7412(6) 0.3575(4) 0.044(2) Uani 1 1 d . . . . .
H70 H 0.071313 0.742203 0.367080 0.052 Uiso 1 1 calc R U . . .
C71 C 0.2554(8) 0.6476(6) 0.4520(4) 0.041(2) Uani 1 1 d . . . . .
C72 C 0.2356(10) 0.6169(7) 0.4960(5) 0.050(3) Uani 1 1 d . . . . .
H72 H 0.170006 0.620061 0.510601 0.060 Uiso 1 1 calc R U . . .
C73 C 0.3153(9) 0.5811(7) 0.5184(5) 0.050(3) Uani 1 1 d . . . . .
C74 C 0.4235(9) 0.6094(6) 0.4574(5) 0.042(2) Uani 1 1 d . . . . .
C75 C 0.5284(10) 0.6071(8) 0.4353(6) 0.061(4) Uani 1 1 d . . . . .
C76 C 0.5485(13) 0.5552(10) 0.3997(6) 0.076(5) Uani 1 1 d . . . . .
H76 H 0.497801 0.522749 0.388997 0.091 Uiso 1 1 calc R U . . .
C77 C 0.6527(15) 0.5550(11) 0.3807(7) 0.084(5) Uani 1 1 d . U . . .
H77 H 0.674522 0.519856 0.358655 0.101 Uiso 1 1 calc R U . . .
C78 C 0.7151(16) 0.6043(12) 0.3949(8) 0.093(5) Uani 1 1 d . U . . .
H78 H 0.780382 0.604934 0.379795 0.112 Uiso 1 1 calc R U . . .
C79 C 0.6971(17) 0.6564(13) 0.4296(9) 0.100(6) Uani 1 1 d . U . . .
H79 H 0.747454 0.689963 0.438637 0.120 Uiso 1 1 calc R U . . .
C80 C 0.6002(10) 0.6552(10) 0.4497(7) 0.079(5) Uani 1 1 d . . . . .
H80 H 0.583160 0.688504 0.474068 0.095 Uiso 1 1 calc R U . . .
C81 C 0.3678(11) 0.4885(7) 0.6267(5) 0.056(3) Uani 1 1 d . . . . .
H81 H 0.305340 0.490115 0.644284 0.067 Uiso 1 1 calc R U . . .
C82 C 0.4600(12) 0.4517(6) 0.6467(4) 0.054(3) Uani 1 1 d . . . . .
C83 C 0.4500(15) 0.4164(8) 0.6929(6) 0.070(4) Uani 1 1 d . . . . .
H83 H 0.386654 0.416620 0.709723 0.084 Uiso 1 1 calc R U . . .
C84 C 0.5324(13) 0.3827(7) 0.7119(5) 0.064(4) Uani 1 1 d . . . . .
H84 H 0.528064 0.360252 0.742919 0.076 Uiso 1 1 calc R U . . .
C85 C 0.6250(12) 0.3809(7) 0.6856(5) 0.055(3) Uani 1 1 d . . . . .
C86 C 0.7107(13) 0.3442(7) 0.7002(5) 0.061(4) Uani 1 1 d . . . . .
H86 H 0.709035 0.318627 0.730115 0.073 Uiso 1 1 calc R U . . .
C87 C 0.7966(14) 0.3431(7) 0.6737(6) 0.070(5) Uani 1 1 d . . . . .
H87 H 0.853505 0.315871 0.684447 0.084 Uiso 1 1 calc R U . . .
C88 C 0.8030(12) 0.3821(8) 0.6302(6) 0.063(4) Uani 1 1 d . . . . .
H88 H 0.865097 0.383529 0.612378 0.076 Uiso 1 1 calc R U . . .
C89 C 0.7180(12) 0.4180(7) 0.6139(5) 0.060(3) Uani 1 1 d . . . . .
H89 H 0.721847 0.443525 0.583997 0.072 Uiso 1 1 calc R U . . .
C90 C 0.6265(11) 0.4183(6) 0.6395(5) 0.051(3) Uani 1 1 d . . . . .
C91 C 0.8105(14) 0.6929(9) 0.7575(7) 0.069(4) Uani 1 1 d . U . . .
C92 C 0.8880(18) 0.6835(9) 0.7292(10) 0.101(8) Uani 1 1 d . . . . .
H92 H 0.878359 0.694869 0.695446 0.121 Uiso 1 1 calc R U . . .
C93 C 0.9820(17) 0.6591(11) 0.7429(9) 0.098(6) Uani 1 1 d . U . . .
H93 H 1.038054 0.654862 0.721095 0.117 Uiso 1 1 calc R U . . .
C94 C 0.987(2) 0.6392(12) 0.7970(10) 0.107(7) Uani 1 1 d . U . . .
H94 H 1.050453 0.622025 0.810044 0.128 Uiso 1 1 calc R U . . .
C95 C 0.9134(17) 0.6445(10) 0.8248(9) 0.091(6) Uani 1 1 d . . . . .
H95 H 0.919420 0.628893 0.857905 0.109 Uiso 1 1 calc R U . . .
C96 C 0.8232(17) 0.6725(11) 0.8080(9) 0.093(6) Uani 1 1 d . U . . .
C97 C 0.7440(17) 0.6803(11) 0.8375(9) 0.091(5) Uani 1 1 d . U . . .
H97 H 0.754984 0.669069 0.871168 0.109 Uiso 1 1 calc R U . . .
C98 C 0.642(2) 0.7041(8) 0.8234(7) 0.091(6) Uani 1 1 d . . . . .
H98 H 0.585282 0.706595 0.844670 0.110 Uiso 1 1 calc R U . . .
C99 C 0.6408(17) 0.7244(8) 0.7702(7) 0.079(5) Uani 1 1 d . . . . .
C100 C 0.5421(16) 0.7540(9) 0.7527(6) 0.076(5) Uani 1 1 d . . . . .
H100 H 0.482105 0.751530 0.772012 0.092 Uiso 1 1 calc R U . . .
C101 C 0.4676(11) 0.8477(7) 0.6481(5) 0.052(3) Uani 1 1 d . . . . .
C102 C 0.3843(10) 0.8795(7) 0.6263(5) 0.057(3) Uani 1 1 d . . . . .
H102 H 0.317426 0.875805 0.639474 0.068 Uiso 1 1 calc R U . . .
C103 C 0.4035(9) 0.9180(7) 0.5832(5) 0.050(3) Uani 1 1 d . . . . .
C104 C 0.5717(10) 0.8910(7) 0.5883(5) 0.052(3) Uani 1 1 d . . . . .
C105 C 0.7216(12) 0.8524(8) 0.5369(6) 0.066(4) Uani 1 1 d . . . . .
H105 H 0.682982 0.814001 0.524699 0.079 Uiso 1 1 calc R U . . .
C106 C 0.6800(10) 0.8991(7) 0.5697(5) 0.056(3) Uani 1 1 d . . . . .
C107 C 0.7368(10) 0.9553(7) 0.5883(6) 0.058(3) Uani 1 1 d . . . . .
H107 H 0.706793 0.987650 0.610326 0.070 Uiso 1 1 calc R U . . .
C108 C 0.8386(13) 0.9628(9) 0.5739(7) 0.078(5) Uani 1 1 d . . . . .
H108 H 0.879918 0.999017 0.587384 0.094 Uiso 1 1 calc R U . . .
C109 C 0.8777(12) 0.9185(10) 0.5408(7) 0.081(5) Uani 1 1 d . . . . .
H109 H 0.945904 0.925458 0.529846 0.097 Uiso 1 1 calc R U . . .
C110 C 0.8223(12) 0.8637(9) 0.5223(7) 0.071(4) Uani 1 1 d . . . . .
H110 H 0.852786 0.833036 0.499336 0.086 Uiso 1 1 calc R U . . .
C111 C 0.2722(12) 1.0095(7) 0.4923(6) 0.065(4) Uani 1 1 d . . . . .
H111 H 0.202941 1.005398 0.502375 0.078 Uiso 1 1 calc R U . . .
C112 C 0.2990(14) 1.0470(8) 0.4473(7) 0.074(5) Uani 1 1 d . . . . .
C113 C 0.2196(17) 1.0766(9) 0.4203(8) 0.092(7) Uani 1 1 d . . . . .
H113 H 0.149567 1.072561 0.429095 0.110 Uiso 1 1 calc R U . . .
C114 C 0.2547(19) 1.1156(11) 0.3759(8) 0.094(6) Uani 1 1 d . U . . .
H114 H 0.205231 1.137281 0.354987 0.113 Uiso 1 1 calc R U . . .
C115 C 0.359(2) 1.1206(8) 0.3646(7) 0.086(6) Uani 1 1 d . . . . .
C116 C 0.395(2) 1.1570(10) 0.3214(8) 0.094(6) Uani 1 1 d . U . . .
H116 H 0.346413 1.175800 0.298455 0.113 Uiso 1 1 calc R U . . .
C117 C 0.4897(19) 1.1639(13) 0.3140(9) 0.102(6) Uani 1 1 d . U . . .
H117 H 0.512629 1.191344 0.287292 0.122 Uiso 1 1 calc R U . . .
C118 C 0.563(2) 1.1304(11) 0.3460(8) 0.105(7) Uani 1 1 d . . . . .
H118 H 0.634029 1.135023 0.339146 0.126 Uiso 1 1 calc R U . . .
C119 C 0.5359(16) 1.0941(10) 0.3837(7) 0.083(5) Uani 1 1 d . . . . .
H119 H 0.586244 1.072122 0.403966 0.100 Uiso 1 1 calc R U . . .
C120 C 0.4298(18) 1.0875(8) 0.3944(6) 0.077(5) Uani 1 1 d . . . . .
Cl1 Cl 0.9017(9) 1.1140(7) 0.3688(4) 0.088(4) Uani 0.432(10) 1 d . . P . .
O1 O 0.984(3) 1.1596(14) 0.3604(12) 0.096(10) Uani 0.432(10) 1 d . . P . .
O2 O 0.864(3) 1.092(2) 0.3228(16) 0.126(12) Uani 0.432(10) 1 d . U P . .
O3 O 0.951(3) 1.0511(17) 0.3915(13) 0.100(9) Uani 0.432(10) 1 d . U P . .
O4 O 0.824(2) 1.1433(18) 0.3914(12) 0.093(9) Uani 0.432(10) 1 d . . P . .
Cl2 Cl 0.7858(5) 0.7764(4) 0.2618(3) 0.122(2) Uani 1 1 d . . . . .
O5 O 0.8416(17) 0.8368(12) 0.2847(11) 0.176(10) Uani 1 1 d . . . . .
O6 O 0.8518(15) 0.7507(12) 0.2296(8) 0.160(8) Uani 1 1 d . . . . .
O7 O 0.681(2) 0.7966(13) 0.2445(10) 0.169(8) Uani 1 1 d . U . . .
O8 O 0.7839(15) 0.7266(10) 0.3035(7) 0.129(6) Uani 1 1 d . U . . .
Cl3 Cl 0.0405(5) 0.5201(5) 0.6026(4) 0.180(5) Uani 1 1 d D . . . .
O9 O 0.1164(10) 0.5698(8) 0.6169(7) 0.128(6) Uani 1 1 d D U . . .
O10 O 0.013(3) 0.540(2) 0.5521(7) 0.37(3) Uani 1 1 d D U . . .
O11 O 0.085(2) 0.4517(9) 0.6022(14) 0.30(2) Uani 1 1 d D U . . .
O12 O -0.0519(14) 0.5216(16) 0.6296(10) 0.222(13) Uani 1 1 d D U . . .
Cl4 Cl 0.0738(5) 1.1213(4) 0.5626(3) 0.122(2) Uani 1 1 d . . . . .
O13 O 0.027(3) 1.1783(16) 0.5654(14) 0.226(13) Uani 1 1 d . U . . .
O14 O 0.185(2) 1.1205(14) 0.5512(11) 0.189(10) Uani 1 1 d . U . . .
O15 O 0.059(2) 1.0781(13) 0.6062(9) 0.176(9) Uani 1 1 d . U . . .
O16 O 0.016(2) 1.075(2) 0.5364(16) 0.267(19) Uani 1 1 d . . . . .
Cl5 Cl 0.3433(6) 0.5929(6) 0.8436(4) 0.116(4) Uani 0.568(10) 1 d D . P . .
O17 O 0.4149(14) 0.6430(9) 0.8251(8) 0.088(6) Uani 0.568(10) 1 d D . P . .
O18 O 0.339(2) 0.5366(11) 0.8094(8) 0.126(9) Uani 0.568(10) 1 d D U P . .
O19 O 0.379(3) 0.5679(19) 0.8908(8) 0.24(2) Uani 0.568(10) 1 d D U P . .
O20 O 0.2451(16) 0.625(2) 0.8486(18) 0.34(4) Uani 0.568(10) 1 d D U P . .
O21 O 0.0608(13) 0.7172(8) 0.6016(9) 0.131(6) Uani 1 1 d . U . . .
O22 O 0.2730(16) 0.8111(13) 0.7403(9) 0.164(9) Uani 1 1 d . . . . .
O23 O 0.1395(14) 0.8256(9) 0.6591(9) 0.133(6) Uani 1 1 d . U . . .
O24 O 0.1330(12) 0.9430(9) 0.5985(7) 0.115(5) Uani 1 1 d . . . . .
O25 O 0.453(2) 1.0431(12) 0.6699(10) 0.173(9) Uani 1 1 d . U . . .
O26 O 0.5392(15) 1.0340(10) 0.6544(7) 0.116(5) Uani 1 1 d . U . . .
O27 O -0.117(3) 0.383(3) 0.5130(17) 0.096(15) Uani 0.35(5) 1 d . U P . .
O27A O 0.907(2) 0.3277(18) 0.4922(10) 0.118(13) Uani 0.65(5) 1 d . . P . .
O28 O 0.650(2) 0.6428(18) 0.1688(13) 0.057(13) Uani 0.30(4) 1 d . U P . .
O28A O 0.602(5) 0.699(3) 0.1544(18) 0.26(3) Uani 0.70(4) 1 d . . P . .
O29 O 0.628(3) 0.949(2) 0.2979(13) 0.267(16) Uani 1 1 d . U . . .
O30 O 0.8760(11) 0.9166(7) 0.4059(6) 0.106(5) Uani 1 1 d . . . . .
O31 O 0.8946(10) 0.7780(8) 0.3914(6) 0.108(5) Uani 1 1 d . . . . .
O32 O 0.9742(10) 0.6803(8) 0.4599(7) 0.107(5) Uani 1 1 d . U . . .
O33 O 0.9088(11) 0.5423(8) 0.4694(7) 0.108(5) Uani 1 1 d . . . . .
N33 N 0.3162(15) 0.4687(9) 0.4140(6) 0.091(5) Uani 1 1 d . . . . .
C121 C 0.2357(17) 0.4663(11) 0.4260(8) 0.085(5) Uani 1 1 d . . . . .
C122 C 0.134(2) 0.4622(14) 0.4393(11) 0.124(9) Uani 1 1 d . . . . .
H12A H 0.106673 0.415917 0.431188 0.186 Uiso 1 1 calc R U . . .
H12B H 0.093883 0.497662 0.421388 0.186 Uiso 1 1 calc R U . . .
H12C H 0.127908 0.470287 0.474766 0.186 Uiso 1 1 calc R 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 N1 2.264(11) . ?
Zn1 N2 2.057(12) . ?
Zn1 N4 2.338(10) . ?
Zn1 N17 2.291(12) . ?
Zn1 N18 2.054(12) . ?
Zn1 N20 2.284(11) . ?
Zn2 N5 2.218(10) . ?
Zn2 N7 2.045(11) . ?
Zn2 N8 2.398(9) . ?
Zn2 N29 2.186(10) . ?
Zn2 N31 2.023(10) . ?
Zn2 N32 2.410(10) . ?
Zn3 N9 2.388(12) . ?
Zn3 N10 2.026(13) . ?
Zn3 N12 2.223(10) . ?
Zn3 N25 2.326(10) . ?
Zn3 N26 2.112(12) . ?
Zn3 N28 2.249(10) . ?
Zn4 N13 2.238(11) . ?
Zn4 N15 2.042(14) . ?
Zn4 N16 2.305(12) . ?
Zn4 N21 2.180(10) . ?
Zn4 N23 2.068(14) . ?
Zn4 N24 2.414(14) . ?
N1 C1 1.37(2) . ?
N1 C9 1.36(2) . ?
N2 N3 1.353(17) . ?
N2 C10 1.285(17) . ?
N3 H3 0.8800 . ?
N3 C11 1.359(16) . ?
N4 C11 1.351(17) . ?
N4 C14 1.353(15) . ?
N5 C13 1.355(16) . ?
N5 C14 1.372(15) . ?
N6 H6 0.8800 . ?
N6 N7 1.378(14) . ?
N6 C13 1.378(15) . ?
N7 C15 1.255(16) . ?
N8 C16 1.293(16) . ?
N8 C24 1.383(15) . ?
N9 C31 1.360(19) . ?
N9 C39 1.31(2) . ?
N10 N11 1.349(16) . ?
N10 C40 1.333(18) . ?
N11 H11 0.8800 . ?
N11 C41 1.356(17) . ?
N12 C41 1.370(17) . ?
N12 C44 1.329(17) . ?
N13 C43 1.381(19) . ?
N13 C44 1.337(16) . ?
N14 H14 0.8800 . ?
N14 N15 1.32(2) . ?
N14 C43 1.317(18) . ?
N15 C51 1.288(19) . ?
N16 C52 1.34(2) . ?
N16 C60 1.40(2) . ?
N17 C112 1.37(2) . ?
N17 C120 1.39(2) . ?
N18 N19 1.315(17) . ?
N18 C111 1.282(18) . ?
N19 H19 0.8800 . ?
N19 C103 1.370(16) . ?
N20 C103 1.346(17) . ?
N20 C104 1.328(17) . ?
N21 C101 1.361(18) . ?
N21 C104 1.325(18) . ?
N22 H22 0.8800 . ?
N22 N23 1.336(18) . ?
N22 C101 1.337(19) . ?
N23 C100 1.28(2) . ?
N24 C91 1.38(2) . ?
N24 C99 1.30(3) . ?
N25 C82 1.289(19) . ?
N25 C90 1.361(17) . ?
N26 N27 1.330(14) . ?
N26 C81 1.231(17) . ?
N27 H27 0.8800 . ?
N27 C73 1.393(16) . ?
N28 C73 1.336(16) . ?
N28 C74 1.339(16) . ?
N29 C71 1.399(15) . ?
N29 C74 1.309(15) . ?
N30 H30 0.8800 . ?
N30 N31 1.364(15) . ?
N30 C71 1.363(15) . ?
N31 C70 1.300(15) . ?
N32 C61 1.353(17) . ?
N32 C69 1.381(16) . ?
C1 C2 1.36(3) . ?
C1 C6 1.46(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.34(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.43(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.32(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.41(3) . ?
C6 C7 1.41(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.33(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(19) . ?
C9 C10 1.44(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.364(18) . ?
C14 C25 1.481(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.448(17) . ?
C16 C17 1.434(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.38(2) . ?
C19 C20 1.44(2) . ?
C19 C24 1.444(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.34(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(2) . ?
C22 H22A 0.9500 . ?
C22 C23 1.392(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.39(2) . ?
C25 C26 1.373(19) . ?
C25 C30 1.388(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(2) . ?
C27 H27A 0.9500 . ?
C27 C28 1.42(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.35(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.35(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.44(3) . ?
C31 C36 1.48(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.35(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.38(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.36(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.43(3) . ?
C36 C37 1.32(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.39(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.42(2) . ?
C39 C40 1.49(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.33(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.41(2) . ?
C44 C45 1.502(19) . ?
C45 C46 1.411(19) . ?
C45 C50 1.378(18) . ?
C46 H46 0.9500 . ?
C46 C47 1.36(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.38(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.37(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.41(2) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.43(2) . ?
C52 C53 1.43(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.25(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.48(3) . ?
C55 C56 1.42(3) . ?
C55 C60 1.40(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.31(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.48(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.30(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.44(3) . ?
C61 C62 1.418(19) . ?
C61 C66 1.431(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.37(2) . ?
C63 C64 1.42(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.37(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.41(2) . ?
C66 C67 1.42(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.34(2) . ?
C68 H68 0.9500 . ?
C68 C69 1.432(17) . ?
C69 C70 1.442(18) . ?
C70 H70 0.9500 . ?
C71 C72 1.362(17) . ?
C72 H72 0.9500 . ?
C72 C73 1.381(17) . ?
C74 C75 1.501(17) . ?
C75 C76 1.42(2) . ?
C75 C80 1.37(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.46(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.30(3) . ?
C78 H78 0.9500 . ?
C78 C79 1.40(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.38(3) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.49(2) . ?
C82 C83 1.44(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.35(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.41(2) . ?
C85 C86 1.37(2) . ?
C85 C90 1.445(18) . ?
C86 H86 0.9500 . ?
C86 C87 1.34(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.40(2) . ?
C88 H88 0.9500 . ?
C88 C89 1.374(19) . ?
C89 H89 0.9500 . ?
C89 C90 1.39(2) . ?
C91 C92 1.29(3) . ?
C91 C96 1.44(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.36(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.52(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.24(3) . ?
C95 H95 0.9500 . ?
C95 C96 1.37(3) . ?
C96 C97 1.32(3) . ?
C97 H97 0.9500 . ?
C97 C98 1.45(3) . ?
C98 H98 0.9500 . ?
C98 C99 1.50(3) . ?
C99 C100 1.48(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.374(19) . ?
C102 H102 0.9500 . ?
C102 C103 1.41(2) . ?
C104 C106 1.51(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.38(2) . ?
C105 C110 1.39(2) . ?
C106 C107 1.400(18) . ?
C107 H107 0.9500 . ?
C107 C108 1.40(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.35(2) . ?
C109 H109 0.9500 . ?
C109 C110 1.37(2) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.47(3) . ?
C112 C113 1.38(2) . ?
C113 H113 0.9500 . ?
C113 C114 1.50(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.40(3) . ?
C115 C116 1.45(3) . ?
C115 C120 1.38(3) . ?
C116 H116 0.9500 . ?
C116 C117 1.26(3) . ?
C117 H117 0.9500 . ?
C117 C118 1.43(3) . ?
C118 H118 0.9500 . ?
C118 C119 1.29(3) . ?
C119 H119 0.9500 . ?
C119 C120 1.42(3) . ?
Cl1 O1 1.40(3) . ?
Cl1 O2 1.40(4) . ?
Cl1 O3 1.50(3) . ?
Cl1 O4 1.32(4) . ?
Cl2 O5 1.50(2) . ?
Cl2 O6 1.331(16) . ?
Cl2 O7 1.48(3) . ?
Cl2 O8 1.48(2) . ?
Cl3 O9 1.424(10) . ?
Cl3 O10 1.464(11) . ?
Cl3 O11 1.436(11) . ?
Cl3 O12 1.419(10) . ?
Cl4 O13 1.25(3) . ?
Cl4 O14 1.48(3) . ?
Cl4 O15 1.46(2) . ?
Cl4 O16 1.36(2) . ?
Cl5 O17 1.436(10) . ?
Cl5 O18 1.425(11) . ?
Cl5 O19 1.440(11) . ?
Cl5 O20 1.432(11) . ?
O25 O26 1.22(3) . ?
O27 O27A 1.24(5) 1_455 ?
O28 O28A 1.31(6) . ?
N33 C121 1.10(3) . ?
C121 C122 1.39(3) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?

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
N1 Zn1 N4 147.3(5) . . ?
N1 Zn1 N17 93.1(4) . . ?
N1 Zn1 N20 97.6(4) . . ?
N2 Zn1 N1 75.3(5) . . ?
N2 Zn1 N4 72.2(4) . . ?
N2 Zn1 N17 105.9(5) . . ?
N2 Zn1 N20 105.2(4) . . ?
N17 Zn1 N4 92.5(4) . . ?
N18 Zn1 N1 110.0(5) . . ?
N18 Zn1 N2 174.4(4) . . ?
N18 Zn1 N4 102.6(4) . . ?
N18 Zn1 N17 75.9(5) . . ?
N18 Zn1 N20 72.9(4) . . ?
N20 Zn1 N4 94.1(4) . . ?
N20 Zn1 N17 148.8(5) . . ?
N5 Zn2 N8 147.8(4) . . ?
N5 Zn2 N32 94.0(4) . . ?
N7 Zn2 N5 75.8(4) . . ?
N7 Zn2 N8 72.1(4) . . ?
N7 Zn2 N29 111.0(4) . . ?
N7 Zn2 N32 97.5(4) . . ?
N8 Zn2 N32 89.9(3) . . ?
N29 Zn2 N5 96.5(4) . . ?
N29 Zn2 N8 95.3(3) . . ?
N29 Zn2 N32 151.2(4) . . ?
N31 Zn2 N5 112.9(4) . . ?
N31 Zn2 N7 168.7(4) . . ?
N31 Zn2 N8 99.0(4) . . ?
N31 Zn2 N29 76.1(4) . . ?
N31 Zn2 N32 75.2(4) . . ?
N10 Zn3 N9 74.5(5) . . ?
N10 Zn3 N12 74.7(4) . . ?
N10 Zn3 N25 104.1(4) . . ?
N10 Zn3 N26 174.6(4) . . ?
N10 Zn3 N28 107.8(4) . . ?
N12 Zn3 N9 149.2(5) . . ?
N12 Zn3 N25 93.1(4) . . ?
N12 Zn3 N28 96.1(3) . . ?
N25 Zn3 N9 92.5(4) . . ?
N26 Zn3 N9 100.7(5) . . ?
N26 Zn3 N12 110.0(4) . . ?
N26 Zn3 N25 73.4(4) . . ?
N26 Zn3 N28 74.7(4) . . ?
N28 Zn3 N9 95.0(4) . . ?
N28 Zn3 N25 148.1(4) . . ?
N13 Zn4 N16 149.3(5) . . ?
N13 Zn4 N24 96.2(4) . . ?
N15 Zn4 N13 73.8(4) . . ?
N15 Zn4 N16 75.6(5) . . ?
N15 Zn4 N21 112.8(5) . . ?
N15 Zn4 N23 171.3(5) . . ?
N15 Zn4 N24 97.0(5) . . ?
N16 Zn4 N24 89.4(4) . . ?
N21 Zn4 N13 95.3(4) . . ?
N21 Zn4 N16 94.6(4) . . ?
N21 Zn4 N24 150.1(5) . . ?
N23 Zn4 N13 107.7(5) . . ?
N23 Zn4 N16 102.9(5) . . ?
N23 Zn4 N21 75.8(5) . . ?
N23 Zn4 N24 74.4(5) . . ?
C1 N1 Zn1 130.0(13) . . ?
C9 N1 Zn1 111.3(9) . . ?
C9 N1 C1 118.7(13) . . ?
N3 N2 Zn1 122.8(8) . . ?
C10 N2 Zn1 118.9(11) . . ?
C10 N2 N3 118.3(13) . . ?
N2 N3 H3 122.5 . . ?
N2 N3 C11 114.9(12) . . ?
C11 N3 H3 122.5 . . ?
C11 N4 Zn1 110.4(8) . . ?
C11 N4 C14 115.8(10) . . ?
C14 N4 Zn1 133.8(8) . . ?
C13 N5 Zn2 113.2(7) . . ?
C13 N5 C14 114.9(10) . . ?
C14 N5 Zn2 131.8(8) . . ?
N7 N6 H6 120.8 . . ?
N7 N6 C13 118.4(9) . . ?
C13 N6 H6 120.8 . . ?
N6 N7 Zn2 116.8(8) . . ?
C15 N7 Zn2 123.4(8) . . ?
C15 N7 N6 119.8(11) . . ?
C16 N8 Zn2 109.2(7) . . ?
C16 N8 C24 118.6(10) . . ?
C24 N8 Zn2 132.1(8) . . ?
C31 N9 Zn3 133.2(11) . . ?
C39 N9 Zn3 108.9(10) . . ?
C39 N9 C31 117.9(13) . . ?
N11 N10 Zn3 119.0(9) . . ?
C40 N10 Zn3 122.5(10) . . ?
C40 N10 N11 118.3(13) . . ?
N10 N11 H11 120.9 . . ?
N10 N11 C41 118.1(11) . . ?
C41 N11 H11 120.9 . . ?
C41 N12 Zn3 112.5(8) . . ?
C44 N12 Zn3 132.6(9) . . ?
C44 N12 C41 114.8(10) . . ?
C43 N13 Zn4 109.3(8) . . ?
C44 N13 Zn4 134.2(9) . . ?
C44 N13 C43 116.4(11) . . ?
N15 N14 H14 122.5 . . ?
C43 N14 H14 122.5 . . ?
C43 N14 N15 115.0(13) . . ?
N14 N15 Zn4 121.4(9) . . ?
C51 N15 Zn4 119.0(12) . . ?
C51 N15 N14 119.5(14) . . ?
C52 N16 Zn4 109.0(10) . . ?
C52 N16 C60 119.7(12) . . ?
C60 N16 Zn4 131.1(12) . . ?
C112 N17 Zn1 109.2(10) . . ?
C112 N17 C120 118.7(14) . . ?
C120 N17 Zn1 132.1(12) . . ?
N19 N18 Zn1 121.1(8) . . ?
C111 N18 Zn1 120.3(12) . . ?
C111 N18 N19 118.5(13) . . ?
N18 N19 H19 121.5 . . ?
N18 N19 C103 117.1(11) . . ?
C103 N19 H19 121.5 . . ?
C103 N20 Zn1 111.7(8) . . ?
C104 N20 Zn1 133.3(10) . . ?
C104 N20 C103 115.1(12) . . ?
C101 N21 Zn4 111.3(8) . . ?
C104 N21 Zn4 131.7(9) . . ?
C104 N21 C101 117.0(11) . . ?
N23 N22 H22 121.0 . . ?
N23 N22 C101 118.1(14) . . ?
C101 N22 H22 121.0 . . ?
N22 N23 Zn4 116.1(10) . . ?
C100 N23 Zn4 120.7(12) . . ?
C100 N23 N22 123.2(15) . . ?
C91 N24 Zn4 132.5(13) . . ?
C99 N24 Zn4 106.4(11) . . ?
C99 N24 C91 120.4(15) . . ?
C82 N25 Zn3 110.4(8) . . ?
C82 N25 C90 118.2(11) . . ?
C90 N25 Zn3 131.4(10) . . ?
N27 N26 Zn3 116.1(8) . . ?
C81 N26 Zn3 121.0(10) . . ?
C81 N26 N27 122.8(13) . . ?
N26 N27 H27 120.3 . . ?
N26 N27 C73 119.3(10) . . ?
C73 N27 H27 120.3 . . ?
C73 N28 Zn3 112.6(8) . . ?
C73 N28 C74 115.3(10) . . ?
C74 N28 Zn3 132.0(8) . . ?
C71 N29 Zn2 109.4(7) . . ?
C74 N29 Zn2 133.2(8) . . ?
C74 N29 C71 117.4(10) . . ?
N31 N30 H30 124.1 . . ?
C71 N30 H30 124.1 . . ?
C71 N30 N31 111.8(9) . . ?
N30 N31 Zn2 121.4(7) . . ?
C70 N31 Zn2 121.3(9) . . ?
C70 N31 N30 117.2(10) . . ?
C61 N32 Zn2 136.2(8) . . ?
C61 N32 C69 116.7(10) . . ?
C69 N32 Zn2 105.8(8) . . ?
N1 C1 C6 118.0(18) . . ?
C2 C1 N1 121.7(15) . . ?
C2 C1 C6 120.2(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 122(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 121(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.9(18) . . ?
C5 C4 H4 121.1 . . ?
C4 C5 H5 117.6 . . ?
C4 C5 C6 124.8(17) . . ?
C6 C5 H5 117.6 . . ?
C5 C6 C1 114.6(19) . . ?
C7 C6 C1 120.8(15) . . ?
C7 C6 C5 124.5(16) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(16) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 120(2) . . ?
C9 C8 H8 120.2 . . ?
N1 C9 C8 123.8(15) . . ?
N1 C9 C10 115.1(11) . . ?
C8 C9 C10 121.2(15) . . ?
N2 C10 C9 119.3(15) . . ?
N2 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N3 C11 C12 116.9(12) . . ?
N4 C11 N3 119.7(12) . . ?
N4 C11 C12 123.3(11) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.6(12) . . ?
C13 C12 H12 121.7 . . ?
N5 C13 N6 115.6(10) . . ?
N5 C13 C12 123.9(11) . . ?
C12 C13 N6 120.4(11) . . ?
N4 C14 N5 125.3(11) . . ?
N4 C14 C25 119.2(10) . . ?
N5 C14 C25 115.5(10) . . ?
N7 C15 H15 121.3 . . ?
N7 C15 C16 117.4(11) . . ?
C16 C15 H15 121.3 . . ?
N8 C16 C15 117.7(10) . . ?
N8 C16 C17 125.0(12) . . ?
C17 C16 C15 117.3(12) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.6(14) . . ?
C18 C17 H17 121.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(13) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.7(12) . . ?
C18 C19 C24 118.2(12) . . ?
C20 C19 C24 118.1(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.6(12) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 118.4 . . ?
C20 C21 C22 123.1(13) . . ?
C22 C21 H21 118.4 . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 C21 118.8(16) . . ?
C23 C22 H22A 120.6 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(15) . . ?
C24 C23 H23 119.6 . . ?
N8 C24 C19 120.2(12) . . ?
N8 C24 C23 120.4(11) . . ?
C23 C24 C19 119.4(12) . . ?
C26 C25 C14 120.8(11) . . ?
C26 C25 C30 118.9(12) . . ?
C30 C25 C14 120.3(12) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(15) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27A 120.5 . . ?
C26 C27 C28 119.1(19) . . ?
C28 C27 H27A 120.5 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(16) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(16) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30A 119.2 . . ?
C29 C30 C25 121.6(17) . . ?
C29 C30 H30A 119.2 . . ?
N9 C31 C32 121.5(14) . . ?
N9 C31 C36 121.0(17) . . ?
C32 C31 C36 117.5(16) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(18) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 117.9 . . ?
C32 C33 C34 124(2) . . ?
C34 C33 H33 117.9 . . ?
C33 C34 H34 121.1 . . ?
C35 C34 C33 118(2) . . ?
C35 C34 H34 121.1 . . ?
C34 C35 H35 118.2 . . ?
C34 C35 C36 124(2) . . ?
C36 C35 H35 118.2 . . ?
C35 C36 C31 116(2) . . ?
C37 C36 C31 116.9(17) . . ?
C37 C36 C35 126.8(18) . . ?
C36 C37 H37 118.2 . . ?
C36 C37 C38 123.6(18) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 H38 122.4 . . ?
C37 C38 C39 115(2) . . ?
C39 C38 H38 122.4 . . ?
N9 C39 C38 125.4(16) . . ?
N9 C39 C40 119.1(12) . . ?
C38 C39 C40 115.5(16) . . ?
N10 C40 C39 114.9(14) . . ?
N10 C40 H40 122.5 . . ?
C39 C40 H40 122.5 . . ?
N11 C41 N12 115.6(11) . . ?
C42 C41 N11 120.4(12) . . ?
C42 C41 N12 124.0(12) . . ?
C41 C42 H42 121.0 . . ?
C41 C42 C43 118.1(13) . . ?
C43 C42 H42 121.0 . . ?
N13 C43 C42 119.5(12) . . ?
N14 C43 N13 120.4(13) . . ?
N14 C43 C42 120.1(14) . . ?
N12 C44 N13 127.2(12) . . ?
N12 C44 C45 116.1(11) . . ?
N13 C44 C45 116.7(12) . . ?
C46 C45 C44 120.5(11) . . ?
C50 C45 C44 118.3(12) . . ?
C50 C45 C46 121.2(13) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 C45 118.8(13) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(16) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(16) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(14) . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 118.5(14) . . ?
C45 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
N15 C51 H51 120.6 . . ?
N15 C51 C52 118.9(15) . . ?
C52 C51 H51 120.6 . . ?
N16 C52 C51 117.4(12) . . ?
N16 C52 C53 119.3(17) . . ?
C53 C52 C51 123.3(17) . . ?
C52 C53 H53 117.7 . . ?
C54 C53 C52 125(2) . . ?
C54 C53 H53 117.7 . . ?
C53 C54 H54 120.8 . . ?
C53 C54 C55 118(2) . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 123.5(17) . . ?
C60 C55 C54 117.6(19) . . ?
C60 C55 C56 119(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(18) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.5(18) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120(2) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 120.0 . . ?
C58 C59 C60 120.0(19) . . ?
C60 C59 H59 120.0 . . ?
N16 C60 C59 119.9(14) . . ?
C55 C60 N16 120.3(17) . . ?
C55 C60 C59 119.7(18) . . ?
N32 C61 C62 118.8(11) . . ?
N32 C61 C66 123.1(12) . . ?
C62 C61 C66 118.1(12) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 C61 121.0(13) . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C64 119.6(14) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 C63 121.7(15) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 120.6 . . ?
C64 C65 C66 118.9(14) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 C61 120.7(13) . . ?
C65 C66 C67 121.9(13) . . ?
C67 C66 C61 117.4(12) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(13) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 120.8 . . ?
C67 C68 C69 118.4(14) . . ?
C69 C68 H68 120.8 . . ?
N32 C69 C68 123.3(12) . . ?
N32 C69 C70 117.9(10) . . ?
C68 C69 C70 118.7(11) . . ?
N31 C70 C69 118.9(11) . . ?
N31 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
N30 C71 N29 121.3(10) . . ?
C72 C71 N29 120.0(10) . . ?
C72 C71 N30 118.8(11) . . ?
C71 C72 H72 121.5 . . ?
C71 C72 C73 117.0(12) . . ?
C73 C72 H72 121.5 . . ?
N28 C73 N27 116.8(11) . . ?
N28 C73 C72 124.0(11) . . ?
C72 C73 N27 119.2(11) . . ?
N28 C74 C75 118.0(10) . . ?
N29 C74 N28 126.3(10) . . ?
N29 C74 C75 115.8(11) . . ?
C76 C75 C74 118.2(14) . . ?
C80 C75 C74 119.2(15) . . ?
C80 C75 C76 122.6(15) . . ?
C75 C76 H76 122.4 . . ?
C75 C76 C77 115.1(18) . . ?
C77 C76 H76 122.4 . . ?
C76 C77 H77 120.8 . . ?
C78 C77 C76 118.3(19) . . ?
C78 C77 H77 120.8 . . ?
C77 C78 H78 116.2 . . ?
C77 C78 C79 128(2) . . ?
C79 C78 H78 116.2 . . ?
C78 C79 H79 122.7 . . ?
C80 C79 C78 115(2) . . ?
C80 C79 H79 122.7 . . ?
C75 C80 C79 122(2) . . ?
C75 C80 H80 119.2 . . ?
C79 C80 H80 119.2 . . ?
N26 C81 H81 121.6 . . ?
N26 C81 C82 116.8(13) . . ?
C82 C81 H81 121.6 . . ?
N25 C82 C81 118.4(11) . . ?
N25 C82 C83 124.1(14) . . ?
C83 C82 C81 117.4(14) . . ?
C82 C83 H83 120.7 . . ?
C84 C83 C82 118.7(17) . . ?
C84 C83 H83 120.7 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0(14) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 C90 116.7(13) . . ?
C86 C85 C84 124.3(13) . . ?
C86 C85 C90 118.9(14) . . ?
C85 C86 H86 118.9 . . ?
C87 C86 C85 122.3(14) . . ?
C87 C86 H86 118.9 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.4(13) . . ?
C88 C87 H87 119.8 . . ?
C87 C88 H88 120.5 . . ?
C89 C88 C87 118.9(16) . . ?
C89 C88 H88 120.5 . . ?
C88 C89 H89 118.9 . . ?
C88 C89 C90 122.2(14) . . ?
C90 C89 H89 118.9 . . ?
N25 C90 C85 122.3(14) . . ?
N25 C90 C89 120.5(12) . . ?
C89 C90 C85 117.1(13) . . ?
N24 C91 C96 120.1(18) . . ?
C92 C91 N24 123.0(17) . . ?
C92 C91 C96 116.9(18) . . ?
C91 C92 H92 116.7 . . ?
C91 C92 C93 127(2) . . ?
C93 C92 H92 116.7 . . ?
C92 C93 H93 123.8 . . ?
C92 C93 C94 112(2) . . ?
C94 C93 H93 123.8 . . ?
C93 C94 H94 118.5 . . ?
C95 C94 C93 123(2) . . ?
C95 C94 H94 118.5 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120(2) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 C91 121(2) . . ?
C97 C96 C91 118(2) . . ?
C97 C96 C95 121(2) . . ?
C96 C97 H97 116.8 . . ?
C96 C97 C98 126(2) . . ?
C98 C97 H97 116.8 . . ?
C97 C98 H98 125.1 . . ?
C97 C98 C99 110(2) . . ?
C99 C98 H98 125.1 . . ?
N24 C99 C98 125.0(18) . . ?
N24 C99 C100 120.6(16) . . ?
C100 C99 C98 114(2) . . ?
N23 C100 C99 117.0(18) . . ?
N23 C100 H100 121.5 . . ?
C99 C100 H100 121.5 . . ?
N21 C101 C102 121.2(13) . . ?
N22 C101 N21 118.3(12) . . ?
N22 C101 C102 120.6(14) . . ?
C101 C102 H102 121.8 . . ?
C101 C102 C103 116.4(12) . . ?
C103 C102 H102 121.8 . . ?
N19 C103 C102 119.9(12) . . ?
N20 C103 N19 117.2(12) . . ?
N20 C103 C102 122.9(11) . . ?
N20 C104 C106 117.4(13) . . ?
N21 C104 N20 127.3(13) . . ?
N21 C104 C106 115.2(12) . . ?
C106 C105 H105 121.2 . . ?
C106 C105 C110 117.6(14) . . ?
C110 C105 H105 121.2 . . ?
C105 C106 C104 121.7(12) . . ?
C105 C106 C107 121.5(14) . . ?
C107 C106 C104 116.8(12) . . ?
C106 C107 H107 120.7 . . ?
C108 C107 C106 118.6(14) . . ?
C108 C107 H107 120.7 . . ?
C107 C108 H108 120.2 . . ?
C109 C108 C107 119.6(15) . . ?
C109 C108 H108 120.2 . . ?
C108 C109 H109 119.0 . . ?
C108 C109 C110 121.9(16) . . ?
C110 C109 H109 119.0 . . ?
C105 C110 H110 119.7 . . ?
C109 C110 C105 120.7(15) . . ?
C109 C110 H110 119.7 . . ?
N18 C111 H111 121.3 . . ?
N18 C111 C112 117.4(15) . . ?
C112 C111 H111 121.3 . . ?
N17 C112 C111 117.0(12) . . ?
N17 C112 C113 125.6(19) . . ?
C113 C112 C111 117.4(19) . . ?
C112 C113 H113 123.2 . . ?
C112 C113 C114 114(2) . . ?
C114 C113 H113 123.2 . . ?
C113 C114 H114 119.4 . . ?
C115 C114 C113 121.3(18) . . ?
C115 C114 H114 119.4 . . ?
C114 C115 C116 122(2) . . ?
C120 C115 C114 119.0(19) . . ?
C120 C115 C116 119(2) . . ?
C115 C116 H116 119.8 . . ?
C117 C116 C115 120(2) . . ?
C117 C116 H116 119.8 . . ?
C116 C117 H117 119.9 . . ?
C116 C117 C118 120(2) . . ?
C118 C117 H117 119.9 . . ?
C117 C118 H118 118.9 . . ?
C119 C118 C117 122(3) . . ?
C119 C118 H118 118.9 . . ?
C118 C119 H119 120.4 . . ?
C118 C119 C120 119.2(19) . . ?
C120 C119 H119 120.4 . . ?
N17 C120 C119 119.1(15) . . ?
C115 C120 N17 122(2) . . ?
C115 C120 C119 119.0(17) . . ?
O1 Cl1 O3 104(2) . . ?
O2 Cl1 O1 107(2) . . ?
O2 Cl1 O3 106(2) . . ?
O4 Cl1 O1 114(2) . . ?
O4 Cl1 O2 107(2) . . ?
O4 Cl1 O3 119(2) . . ?
O6 Cl2 O5 104.2(15) . . ?
O6 Cl2 O7 119.0(16) . . ?
O6 Cl2 O8 106.4(14) . . ?
O7 Cl2 O5 111.5(15) . . ?
O8 Cl2 O5 101.2(14) . . ?
O8 Cl2 O7 112.7(14) . . ?
O9 Cl3 O10 104.3(13) . . ?
O9 Cl3 O11 109.7(12) . . ?
O11 Cl3 O10 108.7(15) . . ?
O12 Cl3 O9 115.9(13) . . ?
O12 Cl3 O10 106.1(14) . . ?
O12 Cl3 O11 111.5(14) . . ?
O13 Cl4 O14 120(2) . . ?
O13 Cl4 O15 112.2(19) . . ?
O13 Cl4 O16 110(3) . . ?
O15 Cl4 O14 107.6(17) . . ?
O16 Cl4 O14 114.8(19) . . ?
O16 Cl4 O15 88(2) . . ?
O17 Cl5 O19 109.6(15) . . ?
O18 Cl5 O17 107.5(12) . . ?
O18 Cl5 O19 109.7(15) . . ?
O18 Cl5 O20 111.3(16) . . ?
O20 Cl5 O17 109.1(16) . . ?
O20 Cl5 O19 109.5(16) . . ?
N33 C121 C122 178(3) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?

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
Zn1 N1 C1 C2 0(2) . . . . ?
Zn1 N1 C1 C6 178.1(10) . . . . ?
Zn1 N1 C9 C8 -178.3(12) . . . . ?
Zn1 N1 C9 C10 2.2(16) . . . . ?
Zn1 N2 N3 C11 -2.4(19) . . . . ?
Zn1 N2 C10 C9 -5(2) . . . . ?
Zn1 N4 C11 N3 -1.1(16) . . . . ?
Zn1 N4 C11 C12 -177.0(13) . . . . ?
Zn1 N4 C14 N5 175.9(9) . . . . ?
Zn1 N4 C14 C25 -3.0(18) . . . . ?
Zn1 N17 C112 C111 2.6(15) . . . . ?
Zn1 N17 C112 C113 -177.9(12) . . . . ?
Zn1 N17 C120 C115 179.1(11) . . . . ?
Zn1 N17 C120 C119 -3(2) . . . . ?
Zn1 N18 N19 C103 -3.1(15) . . . . ?
Zn1 N18 C111 C112 -3.2(16) . . . . ?
Zn1 N20 C103 N19 0.3(13) . . . . ?
Zn1 N20 C103 C102 178.5(10) . . . . ?
Zn1 N20 C104 N21 -176.8(9) . . . . ?
Zn1 N20 C104 C106 3.8(16) . . . . ?
Zn2 N5 C13 N6 4.5(13) . . . . ?
Zn2 N5 C13 C12 -177.9(12) . . . . ?
Zn2 N5 C14 N4 178.3(9) . . . . ?
Zn2 N5 C14 C25 -2.7(15) . . . . ?
Zn2 N7 C15 C16 -1.3(17) . . . . ?
Zn2 N8 C16 C15 4.5(12) . . . . ?
Zn2 N8 C16 C17 -173.6(11) . . . . ?
Zn2 N8 C24 C19 172.1(9) . . . . ?
Zn2 N8 C24 C23 -5.5(17) . . . . ?
Zn2 N29 C71 N30 2.6(12) . . . . ?
Zn2 N29 C71 C72 -176.8(9) . . . . ?
Zn2 N29 C74 N28 177.7(9) . . . . ?
Zn2 N29 C74 C75 -2.0(17) . . . . ?
Zn2 N31 C70 C69 -3.1(15) . . . . ?
Zn2 N32 C61 C62 -19.2(18) . . . . ?
Zn2 N32 C61 C66 162.2(9) . . . . ?
Zn2 N32 C69 C68 -168.0(10) . . . . ?
Zn2 N32 C69 C70 8.9(13) . . . . ?
Zn3 N9 C31 C32 3(2) . . . . ?
Zn3 N9 C31 C36 -176.8(11) . . . . ?
Zn3 N9 C39 C38 -179.2(13) . . . . ?
Zn3 N9 C39 C40 -2.0(15) . . . . ?
Zn3 N10 N11 C41 -1.5(15) . . . . ?
Zn3 N10 C40 C39 -1.0(16) . . . . ?
Zn3 N12 C41 N11 1.0(13) . . . . ?
Zn3 N12 C41 C42 -175.6(11) . . . . ?
Zn3 N12 C44 N13 175.1(9) . . . . ?
Zn3 N12 C44 C45 -4.6(16) . . . . ?
Zn3 N25 C82 C81 -1.5(14) . . . . ?
Zn3 N25 C82 C83 177.5(11) . . . . ?
Zn3 N25 C90 C85 -176.8(9) . . . . ?
Zn3 N25 C90 C89 3.1(17) . . . . ?
Zn3 N26 N27 C73 -7.8(15) . . . . ?
Zn3 N26 C81 C82 -0.2(17) . . . . ?
Zn3 N28 C73 N27 0.5(14) . . . . ?
Zn3 N28 C73 C72 -179.6(11) . . . . ?
Zn3 N28 C74 N29 178.4(9) . . . . ?
Zn3 N28 C74 C75 -1.9(18) . . . . ?
Zn4 N13 C43 N14 -1.3(17) . . . . ?
Zn4 N13 C43 C42 179.6(11) . . . . ?
Zn4 N13 C44 N12 -177.6(9) . . . . ?
Zn4 N13 C44 C45 2.1(17) . . . . ?
Zn4 N15 C51 C52 -2(2) . . . . ?
Zn4 N16 C52 C51 4.2(17) . . . . ?
Zn4 N16 C52 C53 -177.9(13) . . . . ?
Zn4 N16 C60 C55 174.5(11) . . . . ?
Zn4 N16 C60 C59 -7(2) . . . . ?
Zn4 N21 C101 N22 4.7(14) . . . . ?
Zn4 N21 C101 C102 -176.0(10) . . . . ?
Zn4 N21 C104 N20 174.5(9) . . . . ?
Zn4 N21 C104 C106 -6.0(16) . . . . ?
Zn4 N23 C100 C99 -1.4(19) . . . . ?
Zn4 N24 C91 C92 -17(3) . . . . ?
Zn4 N24 C91 C96 161.8(13) . . . . ?
Zn4 N24 C99 C98 -165.0(12) . . . . ?
Zn4 N24 C99 C100 9.8(17) . . . . ?
N1 C1 C2 C3 179.3(19) . . . . ?
N1 C1 C6 C5 -177.0(15) . . . . ?
N1 C1 C6 C7 0(2) . . . . ?
N1 C9 C10 N2 1(2) . . . . ?
N2 N3 C11 N4 2(2) . . . . ?
N2 N3 C11 C12 178.4(14) . . . . ?
N3 N2 C10 C9 174.8(14) . . . . ?
N3 C11 C12 C13 -176.9(14) . . . . ?
N4 C11 C12 C13 -1(2) . . . . ?
N4 C14 C25 C26 -84.1(15) . . . . ?
N4 C14 C25 C30 96.8(14) . . . . ?
N5 C14 C25 C26 96.9(13) . . . . ?
N5 C14 C25 C30 -82.2(15) . . . . ?
N6 N7 C15 C16 -179.3(11) . . . . ?
N7 N6 C13 N5 -3.8(17) . . . . ?
N7 N6 C13 C12 178.6(13) . . . . ?
N7 C15 C16 N8 -2.8(17) . . . . ?
N7 C15 C16 C17 175.5(12) . . . . ?
N8 C16 C17 C18 -1(2) . . . . ?
N9 C31 C32 C33 -179.7(18) . . . . ?
N9 C31 C36 C35 -179.3(15) . . . . ?
N9 C31 C36 C37 -1(2) . . . . ?
N9 C39 C40 N10 2.1(19) . . . . ?
N10 N11 C41 N12 0.3(17) . . . . ?
N10 N11 C41 C42 176.9(13) . . . . ?
N11 N10 C40 C39 175.6(11) . . . . ?
N11 C41 C42 C43 -177.0(13) . . . . ?
N12 C41 C42 C43 -1(2) . . . . ?
N12 C44 C45 C46 96.1(15) . . . . ?
N12 C44 C45 C50 -83.2(16) . . . . ?
N13 C44 C45 C46 -83.6(17) . . . . ?
N13 C44 C45 C50 97.1(14) . . . . ?
N14 N15 C51 C52 -177.5(15) . . . . ?
N15 N14 C43 N13 -1(2) . . . . ?
N15 N14 C43 C42 177.9(14) . . . . ?
N15 C51 C52 N16 -2(2) . . . . ?
N15 C51 C52 C53 -179.9(16) . . . . ?
N16 C52 C53 C54 3(3) . . . . ?
N17 C112 C113 C114 -1(2) . . . . ?
N18 N19 C103 N20 1.7(16) . . . . ?
N18 N19 C103 C102 -176.6(11) . . . . ?
N18 C111 C112 N17 0.1(19) . . . . ?
N18 C111 C112 C113 -179.5(13) . . . . ?
N19 N18 C111 C112 178.0(11) . . . . ?
N20 C104 C106 C105 -91.8(16) . . . . ?
N20 C104 C106 C107 89.6(15) . . . . ?
N21 C101 C102 C103 -1.4(18) . . . . ?
N21 C104 C106 C105 88.7(16) . . . . ?
N21 C104 C106 C107 -89.9(15) . . . . ?
N22 N23 C100 C99 -180.0(13) . . . . ?
N22 C101 C102 C103 177.8(12) . . . . ?
N23 N22 C101 N21 0.5(19) . . . . ?
N23 N22 C101 C102 -178.8(12) . . . . ?
N24 C91 C92 C93 176.0(18) . . . . ?
N24 C91 C96 C95 -179.3(18) . . . . ?
N24 C91 C96 C97 2(3) . . . . ?
N24 C99 C100 N23 -7(2) . . . . ?
N25 C82 C83 C84 1(2) . . . . ?
N26 N27 C73 N28 4.8(18) . . . . ?
N26 N27 C73 C72 -175.1(12) . . . . ?
N26 C81 C82 N25 1.2(18) . . . . ?
N26 C81 C82 C83 -177.8(13) . . . . ?
N27 N26 C81 C82 175.1(11) . . . . ?
N28 C74 C75 C76 95.2(16) . . . . ?
N28 C74 C75 C80 -85.3(16) . . . . ?
N29 C71 C72 C73 -2.4(17) . . . . ?
N29 C74 C75 C76 -85.1(15) . . . . ?
N29 C74 C75 C80 94.4(15) . . . . ?
N30 N31 C70 C69 179.7(10) . . . . ?
N30 C71 C72 C73 178.2(11) . . . . ?
N31 N30 C71 N29 -0.9(14) . . . . ?
N31 N30 C71 C72 178.5(10) . . . . ?
N32 C61 C62 C63 179.3(14) . . . . ?
N32 C61 C66 C65 179.8(12) . . . . ?
N32 C61 C66 C67 0.8(19) . . . . ?
N32 C69 C70 N31 -5.3(17) . . . . ?
C1 N1 C9 C8 2(2) . . . . ?
C1 N1 C9 C10 -177.2(14) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C1 C6 C7 C8 3(3) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
C2 C1 C6 C7 178.5(17) . . . . ?
C2 C3 C4 C5 -2(3) . . . . ?
C3 C4 C5 C6 5(3) . . . . ?
C4 C5 C6 C1 -4(3) . . . . ?
C4 C5 C6 C7 179(2) . . . . ?
C5 C6 C7 C8 179.7(17) . . . . ?
C6 C1 C2 C3 1(3) . . . . ?
C6 C7 C8 C9 -3(3) . . . . ?
C7 C8 C9 N1 1(3) . . . . ?
C7 C8 C9 C10 -179.8(16) . . . . ?
C8 C9 C10 N2 -178.3(15) . . . . ?
C9 N1 C1 C2 179.1(16) . . . . ?
C9 N1 C1 C6 -3(2) . . . . ?
C10 N2 N3 C11 178.2(14) . . . . ?
C11 N4 C14 N5 -2.7(18) . . . . ?
C11 N4 C14 C25 178.5(11) . . . . ?
C11 C12 C13 N5 1(2) . . . . ?
C11 C12 C13 N6 177.9(13) . . . . ?
C13 N5 C14 N4 2.4(17) . . . . ?
C13 N5 C14 C25 -178.7(10) . . . . ?
C13 N6 N7 Zn2 0.9(15) . . . . ?
C13 N6 N7 C15 179.1(12) . . . . ?
C14 N4 C11 N3 177.8(13) . . . . ?
C14 N4 C11 C12 2(2) . . . . ?
C14 N5 C13 N6 -178.7(11) . . . . ?
C14 N5 C13 C12 -1.2(18) . . . . ?
C14 C25 C26 C27 -178.1(12) . . . . ?
C14 C25 C30 C29 -179.9(14) . . . . ?
C15 C16 C17 C18 -179.4(12) . . . . ?
C16 N8 C24 C19 -3.2(17) . . . . ?
C16 N8 C24 C23 179.2(12) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 179.2(14) . . . . ?
C17 C18 C19 C24 -1(2) . . . . ?
C18 C19 C20 C21 -179.2(14) . . . . ?
C18 C19 C24 N8 2.3(19) . . . . ?
C18 C19 C24 C23 179.9(13) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C19 C24 N8 -177.7(11) . . . . ?
C20 C19 C24 C23 -0.1(19) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 2(2) . . . . ?
C22 C23 C24 N8 176.5(13) . . . . ?
C22 C23 C24 C19 -1(2) . . . . ?
C24 N8 C16 C15 -179.1(10) . . . . ?
C24 N8 C16 C17 2.8(18) . . . . ?
C24 C19 C20 C21 1(2) . . . . ?
C25 C26 C27 C28 -2(2) . . . . ?
C26 C25 C30 C29 1(2) . . . . ?
C26 C27 C28 C29 1(3) . . . . ?
C27 C28 C29 C30 1(3) . . . . ?
C28 C29 C30 C25 -2(3) . . . . ?
C30 C25 C26 C27 1(2) . . . . ?
C31 N9 C39 C38 3(2) . . . . ?
C31 N9 C39 C40 179.8(12) . . . . ?
C31 C32 C33 C34 -5(3) . . . . ?
C31 C36 C37 C38 -2(3) . . . . ?
C32 C31 C36 C35 1(2) . . . . ?
C32 C31 C36 C37 179.4(17) . . . . ?
C32 C33 C34 C35 8(4) . . . . ?
C33 C34 C35 C36 -7(3) . . . . ?
C34 C35 C36 C31 2(3) . . . . ?
C34 C35 C36 C37 -176(2) . . . . ?
C35 C36 C37 C38 176(2) . . . . ?
C36 C31 C32 C33 0(3) . . . . ?
C36 C37 C38 C39 5(3) . . . . ?
C37 C38 C39 N9 -6(3) . . . . ?
C37 C38 C39 C40 177.0(15) . . . . ?
C38 C39 C40 N10 179.6(14) . . . . ?
C39 N9 C31 C32 -179.5(14) . . . . ?
C39 N9 C31 C36 1(2) . . . . ?
C40 N10 N11 C41 -178.2(12) . . . . ?
C41 N12 C44 N13 -1.8(18) . . . . ?
C41 N12 C44 C45 178.5(10) . . . . ?
C41 C42 C43 N13 -1(2) . . . . ?
C41 C42 C43 N14 179.9(14) . . . . ?
C43 N13 C44 N12 0.3(19) . . . . ?
C43 N13 C44 C45 180.0(11) . . . . ?
C43 N14 N15 Zn4 4(2) . . . . ?
C43 N14 N15 C51 179.3(15) . . . . ?
C44 N12 C41 N11 178.5(11) . . . . ?
C44 N12 C41 C42 2.0(18) . . . . ?
C44 N13 C43 N14 -179.7(13) . . . . ?
C44 N13 C43 C42 1.1(19) . . . . ?
C44 C45 C46 C47 -175.9(14) . . . . ?
C44 C45 C50 C49 177.2(13) . . . . ?
C45 C46 C47 C48 -4(3) . . . . ?
C46 C45 C50 C49 -2(2) . . . . ?
C46 C47 C48 C49 3(3) . . . . ?
C47 C48 C49 C50 -1(3) . . . . ?
C48 C49 C50 C45 1(2) . . . . ?
C50 C45 C46 C47 3(2) . . . . ?
C51 C52 C53 C54 -179(2) . . . . ?
C52 N16 C60 C55 -1(2) . . . . ?
C52 N16 C60 C59 177.7(14) . . . . ?
C52 C53 C54 C55 -2(4) . . . . ?
C53 C54 C55 C56 -177(2) . . . . ?
C53 C54 C55 C60 -1(3) . . . . ?
C54 C55 C56 C57 179.2(19) . . . . ?
C54 C55 C60 N16 2(2) . . . . ?
C54 C55 C60 C59 -176.5(16) . . . . ?
C55 C56 C57 C58 -4(3) . . . . ?
C56 C55 C60 N16 178.7(15) . . . . ?
C56 C55 C60 C59 1(2) . . . . ?
C56 C57 C58 C59 3(3) . . . . ?
C57 C58 C59 C60 0(3) . . . . ?
C58 C59 C60 N16 180.0(15) . . . . ?
C58 C59 C60 C55 -2(2) . . . . ?
C60 N16 C52 C51 -179.7(13) . . . . ?
C60 N16 C52 C53 -2(2) . . . . ?
C60 C55 C56 C57 2(3) . . . . ?
C61 N32 C69 C68 0.9(17) . . . . ?
C61 N32 C69 C70 177.7(11) . . . . ?
C61 C62 C63 C64 1(2) . . . . ?
C61 C66 C67 C68 2(2) . . . . ?
C62 C61 C66 C65 1.2(19) . . . . ?
C62 C61 C66 C67 -177.8(13) . . . . ?
C62 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C64 C65 C66 C61 0(2) . . . . ?
C64 C65 C66 C67 179.2(16) . . . . ?
C65 C66 C67 C68 -176.8(14) . . . . ?
C66 C61 C62 C63 -2(2) . . . . ?
C66 C67 C68 C69 -3(2) . . . . ?
C67 C68 C69 N32 2(2) . . . . ?
C67 C68 C69 C70 -174.9(13) . . . . ?
C68 C69 C70 N31 171.7(11) . . . . ?
C69 N32 C61 C62 176.3(11) . . . . ?
C69 N32 C61 C66 -2.2(17) . . . . ?
C71 N29 C74 N28 -0.1(18) . . . . ?
C71 N29 C74 C75 -179.8(11) . . . . ?
C71 N30 N31 Zn2 -1.7(12) . . . . ?
C71 N30 N31 C70 175.6(10) . . . . ?
C71 C72 C73 N27 -178.1(12) . . . . ?
C71 C72 C73 N28 2(2) . . . . ?
C73 N28 C74 N29 -0.3(18) . . . . ?
C73 N28 C74 C75 179.4(12) . . . . ?
C74 N28 C73 N27 179.4(11) . . . . ?
C74 N28 C73 C72 -0.7(19) . . . . ?
C74 N29 C71 N30 -179.1(10) . . . . ?
C74 N29 C71 C72 1.5(16) . . . . ?
C74 C75 C76 C77 -178.5(12) . . . . ?
C74 C75 C80 C79 -178.5(15) . . . . ?
C75 C76 C77 C78 -5(2) . . . . ?
C76 C75 C80 C79 1(2) . . . . ?
C76 C77 C78 C79 5(3) . . . . ?
C77 C78 C79 C80 -2(3) . . . . ?
C78 C79 C80 C75 -1(3) . . . . ?
C80 C75 C76 C77 2(2) . . . . ?
C81 N26 N27 C73 176.7(13) . . . . ?
C81 C82 C83 C84 -179.9(13) . . . . ?
C82 N25 C90 C85 0.5(17) . . . . ?
C82 N25 C90 C89 -179.6(12) . . . . ?
C82 C83 C84 C85 -2(2) . . . . ?
C83 C84 C85 C86 -175.4(14) . . . . ?
C83 C84 C85 C90 2(2) . . . . ?
C84 C85 C86 C87 179.0(14) . . . . ?
C84 C85 C90 N25 -1.3(18) . . . . ?
C84 C85 C90 C89 178.8(12) . . . . ?
C85 C86 C87 C88 2(2) . . . . ?
C86 C85 C90 N25 176.3(12) . . . . ?
C86 C85 C90 C89 -3.5(18) . . . . ?
C86 C87 C88 C89 -4(2) . . . . ?
C87 C88 C89 C90 1(2) . . . . ?
C88 C89 C90 N25 -177.8(13) . . . . ?
C88 C89 C90 C85 2(2) . . . . ?
C90 N25 C82 C81 -179.3(11) . . . . ?
C90 N25 C82 C83 -0.4(19) . . . . ?
C90 C85 C86 C87 2(2) . . . . ?
C91 N24 C99 C98 6(2) . . . . ?
C91 N24 C99 C100 -178.7(14) . . . . ?
C91 C92 C93 C94 3(3) . . . . ?
C91 C96 C97 C98 4(3) . . . . ?
C92 C91 C96 C95 0(3) . . . . ?
C92 C91 C96 C97 -179(2) . . . . ?
C92 C93 C94 C95 1(3) . . . . ?
C93 C94 C95 C96 -4(4) . . . . ?
C94 C95 C96 C91 3(3) . . . . ?
C94 C95 C96 C97 -178(2) . . . . ?
C95 C96 C97 C98 -174.9(19) . . . . ?
C96 C91 C92 C93 -3(3) . . . . ?
C96 C97 C98 C99 -4(3) . . . . ?
C97 C98 C99 N24 -1(2) . . . . ?
C97 C98 C99 C100 -176.2(14) . . . . ?
C98 C99 C100 N23 168.4(14) . . . . ?
C99 N24 C91 C92 173.7(17) . . . . ?
C99 N24 C91 C96 -7(2) . . . . ?
C101 N21 C104 N20 -4.0(18) . . . . ?
C101 N21 C104 C106 175.4(10) . . . . ?
C101 N22 N23 Zn4 -6.0(17) . . . . ?
C101 N22 N23 C100 172.6(14) . . . . ?
C101 C102 C103 N19 179.0(11) . . . . ?
C101 C102 C103 N20 0.9(19) . . . . ?
C103 N20 C104 N21 3.4(17) . . . . ?
C103 N20 C104 C106 -176.1(10) . . . . ?
C104 N20 C103 N19 -179.8(10) . . . . ?
C104 N20 C103 C102 -1.6(17) . . . . ?
C104 N21 C101 N22 -176.5(12) . . . . ?
C104 N21 C101 C102 2.8(17) . . . . ?
C104 C106 C107 C108 177.1(14) . . . . ?
C105 C106 C107 C108 -1(2) . . . . ?
C106 C105 C110 C109 1(3) . . . . ?
C106 C107 C108 C109 3(3) . . . . ?
C107 C108 C109 C110 -3(3) . . . . ?
C108 C109 C110 C105 1(3) . . . . ?
C110 C105 C106 C104 -179.3(14) . . . . ?
C110 C105 C106 C107 -1(2) . . . . ?
C111 N18 N19 C103 175.7(11) . . . . ?
C111 C112 C113 C114 178.2(14) . . . . ?
C112 N17 C120 C115 -1(2) . . . . ?
C112 N17 C120 C119 176.7(14) . . . . ?
C112 C113 C114 C115 -1(3) . . . . ?
C113 C114 C115 C116 178.9(16) . . . . ?
C113 C114 C115 C120 2(3) . . . . ?
C114 C115 C116 C117 176(2) . . . . ?
C114 C115 C120 N17 -1(2) . . . . ?
C114 C115 C120 C119 -178.4(17) . . . . ?
C115 C116 C117 C118 6(3) . . . . ?
C116 C115 C120 N17 -178.3(15) . . . . ?
C116 C115 C120 C119 4(2) . . . . ?
C116 C117 C118 C119 -2(4) . . . . ?
C117 C118 C119 C120 -1(3) . . . . ?
C118 C119 C120 N17 -178.3(17) . . . . ?
C118 C119 C120 C115 -1(3) . . . . ?
C120 N17 C112 C111 -177.5(12) . . . . ?
C120 N17 C112 C113 2(2) . . . . ?
C120 C115 C116 C117 -7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2286239'
loop_
_audit_author_name
_audit_author_address
znic
;Henan University of Chinese Medicin
China
;
_audit_update_record             
;
2023-11-10 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_audit_creation_date             2023-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C88 H72 N32 Zn4, 5(CH4O), 7(ClO4), 11(H2O)??[(ClO4)], [2(CH4 O)]'
_chemical_formula_sum            'C95 H122 Cl8 N32 O50 Zn4'
_chemical_formula_weight         3057.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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'

_cell_length_a                   24.7935(4)
_cell_length_b                   24.8747(4)
_cell_length_c                   21.6340(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.101(2)
_cell_angle_gamma                90
_cell_volume                     13045.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15820
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      73.6870
_cell_measurement_theta_min      4.0850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             6288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27095
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.014
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                14265
_reflns_number_total             15547
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         15547
_refine_ls_number_restraints     343
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.1011
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1962P)²+90.8057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2956
_refine_ls_wR_factor_ref         0.3019
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 Cl6-O46 = Cl6-O47 = Cl6-O48 = Cl6-O49 = C42-C72
 1.44 with sigma of 0.01
 O46-O47 = O46-O48 = O46-O49 = O47-O48 = O47-O49 = O48-O49
 2.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C40)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq, Uanis(O25) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(O34)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(O37) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(N15) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C39)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq, Uanis(N24) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C91) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O3) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C82)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C66) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O33)
\\sim Ueq, Uanis(O35) \\sim Ueq, Uanis(O27) \\sim Ueq, Uanis(O4W) \\sim Ueq,
Uanis(O9W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(N16) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
4. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N4(H4), N7(H7), N8(H8), N18(H18), N19(H19), N23(H23), N30(H30), N31(H31),
 C1(H1), C13(H13), C15(H15), C19(H19A), C20(H20), C22(H22), C23(H23A), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C31(H31A), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C63(H63),
 C64(H64), C65(H65), C68(H68), C69(H69), C72(H72), C73(H73), C74(H74), C82(H82),
  C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88), C89(H89),
 C90(H90), C91(H91), C92(H92), C93(H93)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.75114(4) 0.19365(4) 0.47637(5) 0.0312(2) Uani 1 1 d . . . . .
Zn2 Zn 0.70024(4) 0.44699(4) 0.50333(5) 0.0326(2) Uani 1 1 d . . . . .
Zn3 Zn 0.50053(5) 0.13834(5) 0.49089(6) 0.0375(3) Uani 1 1 d . . . . .
Zn4 Zn 0.44202(5) 0.38979(5) 0.47398(6) 0.0360(3) Uani 1 1 d . . . . .
N1 N 0.5891(3) 0.1584(3) 0.5286(3) 0.0287(14) Uani 1 1 d . U . . .
N2 N 0.7266(3) 0.2763(3) 0.4437(4) 0.0339(17) Uani 1 1 d . . . . .
N3 N 0.6232(4) 0.4282(3) 0.5349(4) 0.0380(18) Uani 1 1 d . . . . .
N4 N 0.7215(3) 0.2375(3) 0.3453(4) 0.0383(18) Uani 1 1 d . . . . .
H4 H 0.716227 0.238791 0.303786 0.046 Uiso 1 1 calc R U . . .
N5 N 0.7222(3) 0.4448(3) 0.6028(4) 0.0311(16) Uani 1 1 d . . . . .
N6 N 0.6832(3) 0.1770(3) 0.5225(3) 0.0300(15) Uani 1 1 d . U . . .
N7 N 0.7517(3) 0.1788(3) 0.6138(4) 0.0385(18) Uani 1 1 d . . . . .
H7 H 0.763790 0.176223 0.654970 0.046 Uiso 1 1 calc R U . . .
N8 N 0.4294(3) 0.3519(3) 0.3399(4) 0.0416(19) Uani 1 1 d . . . . .
H8 H 0.421022 0.352523 0.298269 0.050 Uiso 1 1 calc R U . . .
N9 N 0.6808(3) 0.5342(3) 0.4958(4) 0.0374(18) Uani 1 1 d . . . . .
N10 N 0.4550(3) 0.3090(3) 0.4371(4) 0.0326(16) Uani 1 1 d . . . . .
N11 N 0.7097(3) 0.3705(3) 0.4544(3) 0.0309(16) Uani 1 1 d . . . . .
N12 N 0.7610(3) 0.1093(3) 0.4518(4) 0.0370(18) Uani 1 1 d . . . . .
N13 N 0.5135(3) 0.1389(3) 0.5900(5) 0.0424(19) Uani 1 1 d . . . . .
N14 N 0.7344(3) 0.1913(3) 0.3779(3) 0.0312(16) Uani 1 1 d . . . . .
N15 N 0.6909(3) 0.4656(3) 0.4069(3) 0.0331(16) Uani 1 1 d . U . . .
N16 N 0.5285(3) 0.4081(3) 0.5239(3) 0.0290(12) Uani 1 1 d . U . . .
N17 N 0.7865(3) 0.1883(3) 0.5730(4) 0.0338(16) Uani 1 1 d . . . . .
N18 N 0.4893(3) 0.4024(3) 0.6129(4) 0.0414(18) Uani 1 1 d . U . . .
H18 H 0.490580 0.404456 0.653750 0.050 Uiso 1 1 calc R U . . .
N19 N 0.4653(4) 0.1638(3) 0.3522(5) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.455936 0.159141 0.311022 0.054 Uiso 1 1 calc R U . . .
N20 N 0.4284(3) 0.3959(3) 0.3747(4) 0.0353(17) Uani 1 1 d . . . . .
N21 N 0.8409(3) 0.2093(3) 0.4854(4) 0.0372(18) Uani 1 1 d . . . . .
N22 N 0.3569(4) 0.3715(3) 0.4786(5) 0.044(2) Uani 1 1 d . . . . .
N23 N 0.6939(4) 0.4258(3) 0.3662(4) 0.0394(18) Uani 1 1 d . . . . .
H23 H 0.690005 0.432043 0.325442 0.047 Uiso 1 1 calc R U . . .
N24 N 0.7901(3) 0.4604(3) 0.5281(4) 0.0321(16) Uani 1 1 d . U . . .
N25 N 0.4827(3) 0.1223(3) 0.3923(4) 0.0409(19) Uani 1 1 d . . . . .
N26 N 0.4196(4) 0.1232(3) 0.5101(5) 0.051(2) Uani 1 1 d . . . . .
N27 N 0.5178(3) 0.0526(3) 0.4825(4) 0.0418(19) Uani 1 1 d . U . . .
N28 N 0.4243(3) 0.4745(3) 0.4532(5) 0.042(2) Uani 1 1 d . . . . .
N29 N 0.4404(4) 0.3923(3) 0.5706(5) 0.044(2) Uani 1 1 d . . . . .
N30 N 0.5643(3) 0.1466(3) 0.6248(4) 0.0434(19) Uani 1 1 d . . . . .
H30 H 0.571441 0.144714 0.666369 0.052 Uiso 1 1 calc R U . . .
N31 N 0.6811(4) 0.4365(3) 0.6342(4) 0.0408(19) Uani 1 1 d . . . . .
H31 H 0.687496 0.437402 0.675751 0.049 Uiso 1 1 calc R U . . .
N32 N 0.4752(3) 0.2156(3) 0.4427(4) 0.0383(18) Uani 1 1 d . . . . .
C1 C 0.5855(4) 0.4178(4) 0.6278(5) 0.039(2) Uani 1 1 d . U . . .
H1 H 0.589608 0.417582 0.672499 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6042(4) 0.1575(3) 0.5916(5) 0.0356(19) Uani 1 1 d . . . . .
C3 C 0.5363(4) 0.4093(3) 0.5884(5) 0.0361(19) Uani 1 1 d . U . . .
C4 C 0.8687(4) 0.2036(4) 0.5439(5) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.7327(5) 0.3156(4) 0.5473(5) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.4688(3) 0.2623(3) 0.4695(5) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.6292(4) 0.4268(4) 0.5994(5) 0.038(2) Uani 1 1 d . U . . .
C8 C 0.6297(4) 0.1682(3) 0.4970(4) 0.035(2) Uani 1 1 d . . . . .
C9 C 0.4746(5) 0.2643(4) 0.5389(5) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.6770(4) 0.5540(4) 0.4378(5) 0.037(2) Uani 1 1 d . U . . .
C11 C 0.5719(4) 0.4192(3) 0.5008(5) 0.036(2) Uani 1 1 d . . . . .
C12 C 0.4633(4) 0.2133(4) 0.3792(5) 0.041(2) Uani 1 1 d . . . . .
C13 C 0.7054(3) 0.3320(4) 0.3512(4) 0.0345(19) Uani 1 1 d . . . . .
H13 H 0.699232 0.335889 0.306577 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3475(4) 0.3744(4) 0.5384(5) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.6648(5) 0.6216(4) 0.5325(7) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.658840 0.643784 0.566155 0.066 Uiso 1 1 calc R U . . .
C16 C 0.4126(4) 0.4856(4) 0.3930(6) 0.049(3) Uani 1 1 d . . . . .
C17 C 0.4444(4) 0.3055(4) 0.3735(5) 0.039(2) Uani 1 1 d . . . . .
C18 C 0.7031(4) 0.3753(4) 0.3901(5) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.4244(4) 0.5150(4) 0.4929(6) 0.052(3) Uani 1 1 d . . . . .
H19A H 0.433904 0.507109 0.536828 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6753(4) 0.5668(4) 0.5416(5) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.678614 0.552432 0.582926 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5643(5) 0.4259(4) 0.4321(5) 0.0444(16) Uani 1 1 d . U . . .
C22 C 0.7847(7) 0.3201(5) 0.5840(7) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.816041 0.326562 0.566230 0.090 Uiso 1 1 calc R U . . .
C23 C 0.5530(5) 0.4771(5) 0.4067(6) 0.054(3) Uani 1 1 d . U . . .
H23A H 0.549472 0.506975 0.432928 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7367(4) 0.1470(4) 0.3484(5) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.729353 0.144947 0.303608 0.045 Uiso 1 1 calc R U . . .
C25 C 0.6005(5) 0.2189(6) 0.3942(6) 0.058(3) Uani 1 1 d . U . . .
H25 H 0.599068 0.251301 0.416933 0.069 Uiso 1 1 calc R U . . .
C26 C 0.9267(4) 0.2084(5) 0.5573(6) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.946749 0.204635 0.599646 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8802(5) 0.4769(4) 0.5107(5) 0.047(2) Uani 1 1 d . U . . .
H27 H 0.903275 0.483206 0.481577 0.057 Uiso 1 1 calc R U . . .
C28 C 0.5060(5) 0.0330(4) 0.4220(6) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.5251(5) 0.2742(5) 0.5789(6) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.557288 0.280066 0.562636 0.067 Uiso 1 1 calc R U . . .
C30 C 0.8109(4) 0.4605(4) 0.5905(5) 0.043(2) Uani 1 1 d . . . . .
C31 C 0.7739(4) 0.0668(4) 0.4901(5) 0.041(2) Uani 1 1 d . . . . .
H31A H 0.777995 0.072198 0.534332 0.050 Uiso 1 1 calc R U . . .
C32 C 0.5470(7) 0.4834(7) 0.3407(8) 0.076(4) Uani 1 1 d . U . . .
H32 H 0.542060 0.518467 0.322972 0.092 Uiso 1 1 calc R U . . .
C33 C 0.7569(6) 0.0498(4) 0.3639(6) 0.057(3) Uani 1 1 d . . . . .
H33 H 0.750109 0.044792 0.319401 0.069 Uiso 1 1 calc R U . . .
C34 C 0.7714(4) 0.4512(4) 0.6313(5) 0.037(2) Uani 1 1 d . U . . .
H34 H 0.782286 0.450069 0.676053 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3704(5) 0.1116(6) 0.5933(7) 0.063(3) Uani 1 1 d . U . . .
H35 H 0.370646 0.110590 0.637302 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6689(4) 0.6084(4) 0.4250(6) 0.048(3) Uani 1 1 d . . . . .
H36 H 0.667213 0.621372 0.383342 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3209(5) 0.1032(5) 0.5480(7) 0.061(3) Uani 1 1 d . U . . .
H37 H 0.287300 0.096787 0.561118 0.073 Uiso 1 1 calc R U . . .
C38 C 0.8384(4) 0.1935(4) 0.5935(5) 0.042(2) Uani 1 1 d . . . . .
H38 H 0.855531 0.191081 0.636966 0.051 Uiso 1 1 calc R U . . .
C39 C 0.2611(6) 0.3522(5) 0.4422(7) 0.062(3) Uani 1 1 d . U . . .
H39 H 0.231604 0.345300 0.407387 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3146(4) 0.3604(4) 0.4310(5) 0.045(2) Uani 1 1 d . U . . .
H40 H 0.320559 0.357837 0.389165 0.054 Uiso 1 1 calc R U . . .
C41 C 0.4286(5) 0.2562(4) 0.5648(6) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.394229 0.249971 0.536811 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6163(4) 0.1213(5) 0.3924(4) 0.053(3) Uani 1 1 d D U . . .
H42 H 0.626469 0.087406 0.411726 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4710(4) 0.1298(4) 0.6153(6) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.474469 0.128776 0.659862 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5341(4) 0.0177(4) 0.5290(7) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.542617 0.030306 0.571411 0.060 Uiso 1 1 calc R U . . .
C45 C 0.8663(5) 0.4690(5) 0.6164(6) 0.051(3) Uani 1 1 d . U . . .
H45 H 0.879748 0.469430 0.660883 0.062 Uiso 1 1 calc R U . . .
C46 C 0.7817(4) 0.0148(4) 0.4685(7) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.793197 -0.013563 0.497714 0.061 Uiso 1 1 calc R U . . .
C47 C 0.2945(4) 0.3667(5) 0.5512(7) 0.060(3) Uani 1 1 d . . . . .
H47 H 0.288834 0.370141 0.593079 0.072 Uiso 1 1 calc R U . . .
C48 C 0.5889(7) 0.2187(9) 0.3309(8) 0.086(4) Uani 1 1 d . U . . .
H48 H 0.580821 0.251538 0.308456 0.103 Uiso 1 1 calc R U . . .
C49 C 0.4858(4) 0.0746(4) 0.3724(6) 0.049(3) Uani 1 1 d . . . . .
H49 H 0.476043 0.065811 0.328781 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6815(4) 0.5149(4) 0.3873(5) 0.042(2) Uani 1 1 d . . . . .
H50 H 0.677808 0.524929 0.344282 0.050 Uiso 1 1 calc R U . . .
C51 C 0.3978(6) 0.5378(4) 0.3693(8) 0.067(4) Uani 1 1 d . . . . .
H51 H 0.387186 0.544632 0.325267 0.081 Uiso 1 1 calc R U . . .
C52 C 0.6632(6) 0.6431(5) 0.4716(7) 0.062(3) Uani 1 1 d . . . . .
H52 H 0.658437 0.680514 0.463628 0.075 Uiso 1 1 calc R U . . .
C53 C 0.7725(6) 0.0056(4) 0.4048(7) 0.061(3) Uani 1 1 d . . . . .
H53 H 0.776402 -0.029397 0.388594 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4797(7) 0.2660(6) 0.6657(6) 0.069(4) Uani 1 1 d . . . . .
H54 H 0.482077 0.266047 0.710066 0.083 Uiso 1 1 calc R U . . .
C55 C 0.5271(8) 0.2752(5) 0.6435(7) 0.073(4) Uani 1 1 d . . . . .
H55 H 0.560953 0.282199 0.672293 0.088 Uiso 1 1 calc R U . . .
C56 C 0.9019(4) 0.4769(5) 0.5745(6) 0.052(3) Uani 1 1 d . U . . .
H56 H 0.940344 0.482038 0.590019 0.062 Uiso 1 1 calc R U . . .
C57 C 0.2505(5) 0.3541(6) 0.5017(7) 0.061(3) Uani 1 1 d . . . . .
H57 H 0.214697 0.347033 0.509062 0.073 Uiso 1 1 calc R U . . .
C58 C 0.6876(7) 0.3082(5) 0.5781(6) 0.070(4) Uani 1 1 d . . . . .
H58 H 0.651311 0.305521 0.552950 0.084 Uiso 1 1 calc R U . . .
C59 C 0.9545(5) 0.2182(5) 0.5103(7) 0.058(3) Uani 1 1 d . . . . .
H59 H 0.993652 0.220065 0.518364 0.069 Uiso 1 1 calc R U . . .
C60 C 0.4299(7) 0.2568(5) 0.6275(7) 0.070(3) Uani 1 1 d . . . . .
H60 H 0.397687 0.251088 0.643917 0.084 Uiso 1 1 calc R U . . .
C61 C 0.5114(6) -0.0189(5) 0.4076(8) 0.068(4) Uani 1 1 d . . . . .
H61 H 0.502631 -0.031264 0.365158 0.081 Uiso 1 1 calc R U . . .
C62 C 0.5480(6) 0.4432(7) 0.3042(7) 0.073(4) Uani 1 1 d . U . . .
H62 H 0.540423 0.449473 0.259944 0.087 Uiso 1 1 calc R U . . .
C63 C 0.5591(6) 0.3928(7) 0.3244(7) 0.074(4) Uani 1 1 d . U . . .
H63 H 0.561549 0.364890 0.295247 0.089 Uiso 1 1 calc R U . . .
C64 C 0.6943(7) 0.3049(5) 0.6393(7) 0.070(4) Uani 1 1 d . U . . .
H64 H 0.662465 0.301636 0.657008 0.085 Uiso 1 1 calc R U . . .
C65 C 0.7894(9) 0.3141(6) 0.6533(9) 0.088(5) Uani 1 1 d . U . . .
H65 H 0.824232 0.315748 0.681642 0.106 Uiso 1 1 calc R U . . .
C66 C 0.8414(11) 0.3471(11) 0.4449(13) 0.121(2) Uani 1 1 d . U . . .
C68 C 0.5311(8) -0.0549(5) 0.4591(10) 0.090(6) Uani 1 1 d . . . . .
H68 H 0.538363 -0.091332 0.450612 0.108 Uiso 1 1 calc R U . . .
C69 C 0.7403(9) 0.3060(7) 0.6759(10) 0.092(5) Uani 1 1 d . U . . .
H69 H 0.742563 0.301173 0.719952 0.110 Uiso 1 1 calc R U . . .
C70 C 0.7621(10) 0.2679(10) 0.0888(13) 0.117(7) Uani 1 1 d . . . . .
C71 C 0.5802(10) 0.2911(12) 0.1844(14) 0.129(8) Uani 1 1 d . U . . .
C72 C 0.6008(8) 0.1284(9) 0.3246(5) 0.097(5) Uani 1 1 d D U . . .
H72 H 0.600144 0.097483 0.298666 0.116 Uiso 1 1 calc R U . . .
C73 C 0.8252(4) 0.4680(4) 0.4895(4) 0.037(2) Uani 1 1 d . . . . .
H73 H 0.811120 0.467071 0.445199 0.044 Uiso 1 1 calc R U . . .
C74 C 0.5885(8) 0.1718(9) 0.2984(9) 0.092(5) Uani 1 1 d . U . . .
H74 H 0.578245 0.172666 0.253590 0.111 Uiso 1 1 calc R U . . .
C75 C 0.7216(3) 0.3208(3) 0.4774(4) 0.0304(18) Uani 1 1 d . . . . .
C76 C 0.7172(3) 0.2819(4) 0.3804(4) 0.0323(18) Uani 1 1 d . U . . .
C78 C 0.6971(4) 0.1735(3) 0.5859(4) 0.037(2) Uani 1 1 d . . . . .
C79 C 0.6151(4) 0.1687(5) 0.4271(5) 0.045(2) Uani 1 1 d . . . . .
C80 C 0.7515(4) 0.0998(3) 0.3884(5) 0.038(2) Uani 1 1 d . . . . .
C81 C 0.4179(5) 0.1213(4) 0.5720(6) 0.052(3) Uani 1 1 d . U . . .
C82 C 0.9228(4) 0.2253(4) 0.4505(5) 0.044(2) Uani 1 1 d . U . . .
H82 H 0.940802 0.233859 0.417014 0.053 Uiso 1 1 calc R U . . .
C83 C 0.4481(4) 0.2574(4) 0.3422(5) 0.042(2) Uani 1 1 d . . . . .
H83 H 0.440532 0.255337 0.297374 0.051 Uiso 1 1 calc R U . . .
C84 C 0.8668(4) 0.2206(4) 0.4371(5) 0.044(2) Uani 1 1 d . . . . .
H84 H 0.846219 0.225160 0.395168 0.053 Uiso 1 1 calc R U . . .
C85 C 0.4122(5) 0.5670(5) 0.4762(8) 0.069(4) Uani 1 1 d . . . . .
H85 H 0.412556 0.594225 0.507073 0.083 Uiso 1 1 calc R U . . .
C86 C 0.3948(3) 0.3860(4) 0.5869(5) 0.0363(19) Uani 1 1 d . U . . .
H86 H 0.392040 0.388884 0.629878 0.044 Uiso 1 1 calc R U . . .
C87 C 0.3723(5) 0.1143(4) 0.4684(6) 0.052(3) Uani 1 1 d . U . . .
H87 H 0.372862 0.114642 0.424584 0.063 Uiso 1 1 calc R U . . .
C88 C 0.5673(6) 0.3813(7) 0.3918(6) 0.070(4) Uani 1 1 d . . . . .
H88 H 0.574170 0.345864 0.408012 0.084 Uiso 1 1 calc R U . . .
C89 C 0.6581(4) 0.1644(4) 0.6236(4) 0.039(2) Uani 1 1 d . . . . .
H89 H 0.668315 0.163084 0.668430 0.046 Uiso 1 1 calc R U . . .
C90 C 0.4150(5) 0.4425(5) 0.3489(6) 0.052(3) Uani 1 1 d . . . . .
H90 H 0.407326 0.447816 0.304460 0.063 Uiso 1 1 calc R U . . .
C91 C 0.3220(6) 0.1045(6) 0.4863(8) 0.067(3) Uani 1 1 d . U . . .
H91 H 0.289228 0.098855 0.455233 0.081 Uiso 1 1 calc R U . . .
C92 C 0.5391(6) -0.0384(5) 0.5170(8) 0.072(4) Uani 1 1 d . . . . .
H92 H 0.548286 -0.063137 0.550965 0.086 Uiso 1 1 calc R U . . .
C93 C 0.3996(6) 0.5784(5) 0.4136(8) 0.070(4) Uani 1 1 d . . . . .
H93 H 0.391999 0.614370 0.399933 0.084 Uiso 1 1 calc R U . . .
C94 C 0.673(2) -0.012(2) 0.091(2) 0.218(15) Uani 1 1 d . U . . .
O1 O 0.0426(4) 0.3027(5) 0.4482(7) 0.089(4) Uani 1 1 d . . . . .
O5 O 0.7684(6) 0.2374(5) 0.8296(6) 0.097(4) Uani 1 1 d . . . . .
O6 O 0.1142(6) 0.3414(4) 0.5178(9) 0.112(5) Uani 1 1 d . . . . .
O7 O 0.1328(7) 0.2848(7) 0.4398(7) 0.126(5) Uani 1 1 d . . . . .
O8 O 0.8297(8) -0.0165(5) 0.6167(7) 0.135(6) Uani 1 1 d . . . . .
O9 O 0.8840(5) 0.5027(10) 0.3621(7) 0.149(8) Uani 1 1 d . . . . .
O10 O 0.5283(10) 0.3019(11) 0.1966(10) 0.168(8) Uani 1 1 d . U . . .
O11 O 0.9076(7) 0.2133(12) 0.2845(10) 0.165(9) Uani 1 1 d . . . . .
O12 O 0.8611(13) 0.3557(13) 0.3944(16) 0.210(2) Uani 1 1 d . U . . .
O13 O 0.8496(10) 0.4743(11) 0.2567(8) 0.166(9) Uani 1 1 d . . . . .
O14 O 0.7614(14) 0.3032(8) 0.1456(10) 0.214(12) Uani 1 1 d . . . . .
O16 O 0.8150(7) 0.2217(17) 0.2759(10) 0.246(16) Uani 1 1 d . . . . .
O17 O 0.8425(7) 0.1816(9) 0.1975(6) 0.132(6) Uani 1 1 d . . . . .
O18 O 0.7933(6) 0.4878(10) 0.3255(8) 0.149(8) Uani 1 1 d . . . . .
O19 O 0.8421(10) 0.1518(11) 0.3012(8) 0.184(9) Uani 1 1 d . . . . .
O20 O 0.0984(5) 0.2481(4) 0.5228(6) 0.078(3) Uani 1 1 d . . . . .
O21 O 0.8334(13) 0.5616(7) 0.3007(13) 0.236(14) Uani 1 1 d . . . . .
O22 O 0.6628(12) -0.0441(12) 0.0401(15) 0.199(2) Uani 1 1 d . U . . .
O23 O 0.8387(5) 0.2651(5) 0.9144(8) 0.102(5) Uani 1 1 d . . . . .
O25 O 0.5933(8) 0.5893(9) 0.6473(10) 0.144(6) Uani 1 1 d . U . . .
O27 O 0.5513(15) 0.6275(15) 0.5891(18) 0.241(5) Uani 1 1 d . U . . .
O29 O 0.5503(6) 0.5378(8) 0.5537(8) 0.135(6) Uani 1 1 d . . . . .
O32 O 0.8267(12) 0.0008(9) 0.7204(7) 0.188(11) Uani 1 1 d . . . . .
O33 O 0.7768(15) 0.3295(14) 0.8539(17) 0.232(2) Uani 1 1 d . U . . .
O34 O 0.8236(9) 0.0687(7) 0.6544(9) 0.143(6) Uani 1 1 d . U . . .
O35 O 0.7481(15) 0.2855(15) 0.9083(18) 0.239(2) Uani 1 1 d . U . . .
O37 O 0.4942(8) 0.5778(11) 0.6256(12) 0.171(8) Uani 1 1 d . U . . .
Cl1 Cl 0.54510(15) 0.5714(2) 0.6078(2) 0.0941(14) Uani 1 1 d . . . . .
Cl2 Cl 0.09622(12) 0.29500(12) 0.48420(17) 0.0595(7) Uani 1 1 d . . . . .
Cl3 Cl 0.85578(19) 0.1814(3) 0.25933(19) 0.1080(16) Uani 1 1 d . . . . .
Cl4 Cl 0.8404(2) 0.5084(2) 0.3136(2) 0.0975(14) Uani 1 1 d . . . . .
Cl5 Cl 0.8421(3) 0.0162(2) 0.6669(3) 0.125(2) Uani 1 1 d . . . . .
Cl6 Cl 0.5372(2) 0.00498(18) 0.2160(2) 0.122(2) Uani 1 1 d D . . . .
Cl7 Cl 0.7932(2) 0.28106(13) 0.8680(2) 0.0872(13) Uani 1 1 d . . . . .
C67 C 0.4510(5) 0.1754(7) 0.1671(6) 0.064(4) Uani 1 1 d . . . . .
O49 O 0.5438(9) -0.0448(4) 0.1856(7) 0.273(11) Uani 1 1 d D . . . .
O50 O 0.9000(13) 0.0269(16) 0.6795(18) 0.238(12) Uani 1 1 d . U . . .
O48 O 0.5684(7) 0.0045(8) 0.2797(4) 0.277(17) Uani 1 1 d D . . . .
O47 O 0.5545(7) 0.0488(4) 0.1817(6) 0.268(18) Uani 1 1 d D . . . .
O3 O 0.5018(11) 0.1993(12) 0.1548(14) 0.071(7) Uani 0.36(2) 1 d . U P . .
O46 O 0.4799(4) 0.0131(11) 0.2187(11) 0.57(2) Uani 1 1 d D U . . .
O1W O 0.4319(5) 0.3568(6) 0.2126(5) 0.102(4) Uani 1 1 d . . . . .
O2W O 0.6957(8) 0.2461(8) 0.2162(5) 0.130(6) Uani 1 1 d . . . . .
O3W O 0.5930(8) 0.1548(7) 0.7537(6) 0.124(6) Uani 1 1 d . . . . .
O4W O 0.6255(13) 0.3260(13) 0.7759(16) 0.218(2) Uani 1 1 d . U . . .
O5W O 0.6773(5) 0.4433(6) 0.2378(5) 0.091(4) Uani 1 1 d . . . . .
O6W O 0.7048(6) 0.4140(5) 0.7636(4) 0.092(3) Uani 1 1 d . . . . .
O7W O 0.2984(5) 0.3279(5) 0.2383(5) 0.081(3) Uani 1 1 d . . . . .
O8W O 0.4896(8) 0.4140(8) 0.7341(7) 0.152(7) Uani 1 1 d . . . . .
O9W O 0.5344(15) 0.3311(15) 0.8359(18) 0.239(2) Uani 1 1 d . U . . .
O10W O 0.2699(10) 0.4241(6) 0.2816(8) 0.150(7) Uani 1 1 d . . . . .
O11W O 0.7657(6) 0.4161(8) 0.1824(7) 0.117(5) Uani 1 1 d . . . . .
O3A O 0.4455(9) 0.1447(12) 0.2238(10) 0.118(9) Uani 0.64(2) 1 d . . P . .


_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 N2 2.216(7) . ?
Zn1 N6 2.171(8) . ?
Zn1 N12 2.190(8) . ?
Zn1 N14 2.083(7) . ?
Zn1 N17 2.095(8) . ?
Zn1 N21 2.228(8) . ?
Zn2 N3 2.209(9) . ?
Zn2 N5 2.107(8) . ?
Zn2 N9 2.222(7) . ?
Zn2 N11 2.213(7) . ?
Zn2 N15 2.101(7) . ?
Zn2 N24 2.204(7) . ?
Zn3 N1 2.234(7) . ?
Zn3 N13 2.099(10) . ?
Zn3 N25 2.123(9) . ?
Zn3 N26 2.166(10) . ?
Zn3 N27 2.190(8) . ?
Zn3 N32 2.215(7) . ?
Zn4 N10 2.210(7) . ?
Zn4 N16 2.237(7) . ?
Zn4 N20 2.108(8) . ?
Zn4 N22 2.182(9) . ?
Zn4 N28 2.180(8) . ?
Zn4 N29 2.099(10) . ?
N1 C2 1.337(12) . ?
N1 C8 1.351(13) . ?
N2 C75 1.347(11) . ?
N2 C76 1.346(12) . ?
N3 C7 1.374(13) . ?
N3 C11 1.348(12) . ?
N4 H4 0.8800 . ?
N4 N14 1.354(10) . ?
N4 C76 1.358(12) . ?
N5 N31 1.353(11) . ?
N5 C34 1.257(11) . ?
N6 C8 1.343(12) . ?
N6 C78 1.345(12) . ?
N7 H7 0.8800 . ?
N7 N17 1.379(11) . ?
N7 C78 1.368(12) . ?
N8 H8 0.8800 . ?
N8 N20 1.333(12) . ?
N8 C17 1.372(13) . ?
N9 C10 1.332(13) . ?
N9 C20 1.309(14) . ?
N10 C6 1.364(12) . ?
N10 C17 1.349(13) . ?
N11 C18 1.372(12) . ?
N11 C75 1.342(11) . ?
N12 C31 1.340(13) . ?
N12 C80 1.362(13) . ?
N13 N30 1.339(12) . ?
N13 C43 1.305(14) . ?
N14 C24 1.280(12) . ?
N15 N23 1.338(11) . ?
N15 C50 1.302(12) . ?
N16 C3 1.367(12) . ?
N16 C11 1.307(13) . ?
N17 C38 1.275(13) . ?
N18 H18 0.8800 . ?
N18 N29 1.379(12) . ?
N18 C3 1.388(12) . ?
N19 H19 0.8800 . ?
N19 N25 1.359(12) . ?
N19 C12 1.367(12) . ?
N20 C90 1.299(13) . ?
N21 C4 1.317(13) . ?
N21 C84 1.364(14) . ?
N22 C14 1.364(15) . ?
N22 C40 1.335(14) . ?
N23 H23 0.8800 . ?
N23 C18 1.359(12) . ?
N24 C30 1.341(13) . ?
N24 C73 1.340(12) . ?
N25 C49 1.271(13) . ?
N26 C81 1.350(17) . ?
N26 C87 1.339(15) . ?
N27 C28 1.369(15) . ?
N27 C44 1.326(15) . ?
N28 C16 1.303(16) . ?
N28 C19 1.324(14) . ?
N29 C86 1.263(13) . ?
N30 H30 0.8800 . ?
N30 C2 1.367(12) . ?
N31 H31 0.8800 . ?
N31 C7 1.368(13) . ?
N32 C6 1.322(12) . ?
N32 C12 1.344(14) . ?
C1 H1 0.9500 . ?
C1 C3 1.352(13) . ?
C1 C7 1.371(14) . ?
C2 C89 1.382(13) . ?
C4 C26 1.413(15) . ?
C4 C38 1.454(16) . ?
C5 C22 1.371(18) . ?
C5 C58 1.429(19) . ?
C5 C75 1.483(13) . ?
C6 C9 1.479(15) . ?
C8 C79 1.479(13) . ?
C9 C29 1.385(16) . ?
C9 C41 1.387(17) . ?
C10 C36 1.386(14) . ?
C10 C50 1.485(14) . ?
C11 C21 1.469(15) . ?
C12 C83 1.365(15) . ?
C13 H13 0.9500 . ?
C13 C18 1.375(13) . ?
C13 C76 1.400(13) . ?
C14 C47 1.412(15) . ?
C14 C86 1.429(13) . ?
C15 H15 0.9500 . ?
C15 C20 1.393(15) . ?
C15 C52 1.42(2) . ?
C16 C51 1.415(15) . ?
C16 C90 1.444(17) . ?
C17 C83 1.387(14) . ?
C19 H19A 0.9500 . ?
C19 C85 1.360(16) . ?
C20 H20 0.9500 . ?
C21 C23 1.392(16) . ?
C21 C88 1.423(19) . ?
C22 H22 0.9500 . ?
C22 C65 1.49(2) . ?
C23 H23A 0.9500 . ?
C23 C32 1.41(2) . ?
C24 H24 0.9500 . ?
C24 C80 1.458(13) . ?
C25 H25 0.9500 . ?
C25 C48 1.34(2) . ?
C25 C79 1.444(17) . ?
C26 H26 0.9500 . ?
C26 C59 1.365(18) . ?
C27 H27 0.9500 . ?
C27 C56 1.371(16) . ?
C27 C73 1.361(14) . ?
C28 C49 1.499(16) . ?
C28 C61 1.342(15) . ?
C29 H29 0.9500 . ?
C29 C55 1.39(2) . ?
C30 C34 1.466(14) . ?
C30 C45 1.388(15) . ?
C31 H31A 0.9500 . ?
C31 C46 1.402(14) . ?
C32 H32 0.9500 . ?
C32 C62 1.28(2) . ?
C33 H33 0.9500 . ?
C33 C53 1.413(17) . ?
C33 C80 1.371(14) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C35 C37 1.416(18) . ?
C35 C81 1.373(18) . ?
C36 H36 0.9500 . ?
C36 C52 1.357(19) . ?
C37 H37 0.9500 . ?
C37 C91 1.34(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.411(18) . ?
C39 C57 1.37(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C60 1.351(18) . ?
C42 H42 0.9500 . ?
C42 C72 1.447(10) . ?
C42 C79 1.404(16) . ?
C43 H43 0.9500 . ?
C43 C81 1.463(16) . ?
C44 H44 0.9500 . ?
C44 C92 1.430(16) . ?
C45 H45 0.9500 . ?
C45 C56 1.406(17) . ?
C46 H46 0.9500 . ?
C46 C53 1.370(19) . ?
C47 H47 0.9500 . ?
C47 C57 1.394(17) . ?
C48 H48 0.9500 . ?
C48 C74 1.36(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C93 1.39(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.38(2) . ?
C54 C60 1.35(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C64 1.30(2) . ?
C59 H59 0.9500 . ?
C59 C82 1.377(17) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C68 1.43(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.34(2) . ?
C63 H63 0.9500 . ?
C63 C88 1.46(2) . ?
C64 H64 0.9500 . ?
C64 C69 1.24(2) . ?
C65 H65 0.9500 . ?
C65 C69 1.42(3) . ?
C66 O12 1.30(4) . ?
C68 H68 0.9500 . ?
C68 C92 1.29(3) . ?
C69 H69 0.9500 . ?
C70 O14 1.51(3) . ?
C71 O10 1.39(3) . ?
C72 H72 0.9500 . ?
C72 C74 1.23(3) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C78 C89 1.407(14) . ?
C82 H82 0.9500 . ?
C82 C84 1.363(15) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C93 1.35(2) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C91 1.40(2) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 O22 1.33(5) . ?
O1 Cl2 1.405(11) . ?
O5 Cl7 1.425(12) . ?
O6 Cl2 1.387(13) . ?
O7 Cl2 1.476(15) . ?
O8 Cl5 1.341(14) . ?
O9 Cl4 1.347(14) . ?
O11 Cl3 1.51(2) . ?
O13 Cl4 1.55(2) . ?
O16 Cl3 1.52(3) . ?
O17 Cl3 1.308(14) . ?
O18 Cl4 1.348(17) . ?
O19 Cl3 1.268(19) . ?
O20 Cl2 1.429(10) . ?
O21 Cl4 1.36(2) . ?
O23 Cl7 1.402(14) . ?
O25 O27 1.74(4) . ?
O25 Cl1 1.388(19) . ?
O27 Cl1 1.47(4) . ?
O29 Cl1 1.467(18) . ?
O32 Cl5 1.35(2) . ?
O33 Cl7 1.29(4) . ?
O34 Cl5 1.391(18) . ?
O35 Cl7 1.56(4) . ?
O37 Cl1 1.40(2) . ?
Cl5 O50 1.43(3) . ?
Cl6 O49 1.426(8) . ?
Cl6 O48 1.431(8) . ?
Cl6 O47 1.432(9) . ?
Cl6 O46 1.448(9) . ?
C67 O3 1.47(3) . ?
C67 O3A 1.48(3) . ?

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
N2 Zn1 N21 93.9(3) . . ?
N6 Zn1 N2 97.8(3) . . ?
N6 Zn1 N12 93.8(3) . . ?
N6 Zn1 N21 148.3(3) . . ?
N12 Zn1 N2 148.0(3) . . ?
N12 Zn1 N21 91.6(3) . . ?
N14 Zn1 N2 73.6(3) . . ?
N14 Zn1 N6 117.2(3) . . ?
N14 Zn1 N12 74.5(3) . . ?
N14 Zn1 N17 166.0(3) . . ?
N14 Zn1 N21 94.3(3) . . ?
N17 Zn1 N2 114.0(3) . . ?
N17 Zn1 N6 74.4(3) . . ?
N17 Zn1 N12 97.8(3) . . ?
N17 Zn1 N21 73.9(3) . . ?
N3 Zn2 N9 92.3(3) . . ?
N3 Zn2 N11 98.7(3) . . ?
N5 Zn2 N3 74.5(3) . . ?
N5 Zn2 N9 96.1(3) . . ?
N5 Zn2 N11 115.8(3) . . ?
N5 Zn2 N24 74.0(3) . . ?
N11 Zn2 N9 148.0(3) . . ?
N15 Zn2 N3 115.5(3) . . ?
N15 Zn2 N5 166.1(3) . . ?
N15 Zn2 N9 74.6(3) . . ?
N15 Zn2 N11 73.5(3) . . ?
N15 Zn2 N24 95.9(3) . . ?
N24 Zn2 N3 148.4(3) . . ?
N24 Zn2 N9 93.6(3) . . ?
N24 Zn2 N11 92.4(3) . . ?
N13 Zn3 N1 72.4(3) . . ?
N13 Zn3 N25 169.0(3) . . ?
N13 Zn3 N26 75.8(4) . . ?
N13 Zn3 N27 95.8(3) . . ?
N13 Zn3 N32 116.3(3) . . ?
N25 Zn3 N1 113.0(3) . . ?
N25 Zn3 N26 98.8(4) . . ?
N25 Zn3 N27 74.8(3) . . ?
N25 Zn3 N32 73.2(3) . . ?
N26 Zn3 N1 148.1(3) . . ?
N26 Zn3 N27 92.9(3) . . ?
N26 Zn3 N32 93.4(3) . . ?
N27 Zn3 N1 93.1(3) . . ?
N27 Zn3 N32 147.9(3) . . ?
N32 Zn3 N1 98.0(3) . . ?
N10 Zn4 N16 99.3(3) . . ?
N20 Zn4 N10 72.7(3) . . ?
N20 Zn4 N16 114.2(3) . . ?
N20 Zn4 N22 96.4(3) . . ?
N20 Zn4 N28 74.8(3) . . ?
N22 Zn4 N10 92.5(3) . . ?
N22 Zn4 N16 149.2(3) . . ?
N28 Zn4 N10 147.4(3) . . ?
N28 Zn4 N16 92.0(3) . . ?
N28 Zn4 N22 93.1(3) . . ?
N29 Zn4 N10 114.9(3) . . ?
N29 Zn4 N16 74.3(3) . . ?
N29 Zn4 N20 168.3(3) . . ?
N29 Zn4 N22 75.0(4) . . ?
N29 Zn4 N28 97.5(3) . . ?
C2 N1 Zn3 114.3(5) . . ?
C2 N1 C8 116.1(7) . . ?
C8 N1 Zn3 129.5(6) . . ?
C75 N2 Zn1 129.8(6) . . ?
C76 N2 Zn1 113.5(6) . . ?
C76 N2 C75 116.7(7) . . ?
C7 N3 Zn2 113.8(6) . . ?
C11 N3 Zn2 130.1(7) . . ?
C11 N3 C7 116.1(9) . . ?
N14 N4 H4 122.0 . . ?
N14 N4 C76 115.9(7) . . ?
C76 N4 H4 122.0 . . ?
N31 N5 Zn2 117.1(5) . . ?
C34 N5 Zn2 120.9(6) . . ?
C34 N5 N31 122.0(8) . . ?
C8 N6 Zn1 129.5(6) . . ?
C8 N6 C78 115.4(8) . . ?
C78 N6 Zn1 115.1(6) . . ?
N17 N7 H7 122.3 . . ?
C78 N7 H7 122.3 . . ?
C78 N7 N17 115.4(8) . . ?
N20 N8 H8 122.4 . . ?
N20 N8 C17 115.2(8) . . ?
C17 N8 H8 122.4 . . ?
C10 N9 Zn2 113.6(6) . . ?
C20 N9 Zn2 127.1(7) . . ?
C20 N9 C10 119.1(8) . . ?
C6 N10 Zn4 129.0(6) . . ?
C17 N10 Zn4 114.5(6) . . ?
C17 N10 C6 116.4(8) . . ?
C18 N11 Zn2 114.1(5) . . ?
C75 N11 Zn2 130.7(6) . . ?
C75 N11 C18 115.2(7) . . ?
C31 N12 Zn1 129.1(7) . . ?
C31 N12 C80 117.0(8) . . ?
C80 N12 Zn1 114.0(6) . . ?
N30 N13 Zn3 120.0(7) . . ?
C43 N13 Zn3 117.6(8) . . ?
C43 N13 N30 122.3(10) . . ?
N4 N14 Zn1 118.9(5) . . ?
C24 N14 Zn1 120.9(6) . . ?
C24 N14 N4 120.2(8) . . ?
N23 N15 Zn2 118.8(6) . . ?
C50 N15 Zn2 120.4(7) . . ?
C50 N15 N23 120.9(8) . . ?
C3 N16 Zn4 114.4(5) . . ?
C11 N16 Zn4 129.9(6) . . ?
C11 N16 C3 115.7(7) . . ?
N7 N17 Zn1 117.5(5) . . ?
C38 N17 Zn1 121.4(7) . . ?
C38 N17 N7 121.1(8) . . ?
N29 N18 H18 121.3 . . ?
N29 N18 C3 117.4(8) . . ?
C3 N18 H18 121.3 . . ?
N25 N19 H19 121.8 . . ?
N25 N19 C12 116.5(9) . . ?
C12 N19 H19 121.8 . . ?
N8 N20 Zn4 119.9(6) . . ?
C90 N20 Zn4 118.3(8) . . ?
C90 N20 N8 121.5(9) . . ?
C4 N21 Zn1 112.1(7) . . ?
C4 N21 C84 121.6(9) . . ?
C84 N21 Zn1 126.2(7) . . ?
C14 N22 Zn4 113.0(7) . . ?
C40 N22 Zn4 128.3(8) . . ?
C40 N22 C14 118.7(9) . . ?
N15 N23 H23 121.3 . . ?
N15 N23 C18 117.4(8) . . ?
C18 N23 H23 121.3 . . ?
C30 N24 Zn2 113.6(6) . . ?
C73 N24 Zn2 128.8(6) . . ?
C73 N24 C30 117.6(8) . . ?
N19 N25 Zn3 118.1(6) . . ?
C49 N25 Zn3 120.0(8) . . ?
C49 N25 N19 121.8(10) . . ?
C81 N26 Zn3 114.8(8) . . ?
C87 N26 Zn3 127.9(9) . . ?
C87 N26 C81 117.3(11) . . ?
C28 N27 Zn3 114.8(7) . . ?
C44 N27 Zn3 127.5(8) . . ?
C44 N27 C28 117.5(9) . . ?
C16 N28 Zn4 113.8(7) . . ?
C16 N28 C19 117.2(9) . . ?
C19 N28 Zn4 129.0(8) . . ?
N18 N29 Zn4 117.9(7) . . ?
C86 N29 Zn4 118.6(7) . . ?
C86 N29 N18 123.4(9) . . ?
N13 N30 H30 122.2 . . ?
N13 N30 C2 115.6(9) . . ?
C2 N30 H30 122.2 . . ?
N5 N31 H31 120.9 . . ?
N5 N31 C7 118.1(8) . . ?
C7 N31 H31 120.9 . . ?
C6 N32 Zn3 127.1(7) . . ?
C6 N32 C12 117.8(8) . . ?
C12 N32 Zn3 115.0(6) . . ?
C3 C1 H1 122.1 . . ?
C3 C1 C7 115.9(9) . . ?
C7 C1 H1 122.1 . . ?
N1 C2 N30 117.5(8) . . ?
N1 C2 C89 122.9(8) . . ?
N30 C2 C89 119.6(9) . . ?
N16 C3 N18 115.9(8) . . ?
C1 C3 N16 124.2(8) . . ?
C1 C3 N18 119.8(9) . . ?
N21 C4 C26 119.5(10) . . ?
N21 C4 C38 118.8(9) . . ?
C26 C4 C38 121.7(10) . . ?
C22 C5 C58 118.3(12) . . ?
C22 C5 C75 122.3(12) . . ?
C58 C5 C75 119.3(10) . . ?
N10 C6 C9 117.0(8) . . ?
N32 C6 N10 124.2(9) . . ?
N32 C6 C9 118.7(8) . . ?
N31 C7 N3 116.3(9) . . ?
N31 C7 C1 121.5(9) . . ?
C1 C7 N3 122.2(9) . . ?
N1 C8 C79 118.0(8) . . ?
N6 C8 N1 126.7(8) . . ?
N6 C8 C79 115.3(9) . . ?
C29 C9 C6 121.6(11) . . ?
C29 C9 C41 119.0(11) . . ?
C41 C9 C6 119.4(10) . . ?
N9 C10 C36 121.8(10) . . ?
N9 C10 C50 116.7(8) . . ?
C36 C10 C50 121.5(10) . . ?
N3 C11 C21 116.2(9) . . ?
N16 C11 N3 125.7(9) . . ?
N16 C11 C21 118.0(8) . . ?
N32 C12 N19 117.2(9) . . ?
N32 C12 C83 122.6(8) . . ?
C83 C12 N19 120.2(10) . . ?
C18 C13 H13 121.6 . . ?
C18 C13 C76 116.8(8) . . ?
C76 C13 H13 121.6 . . ?
N22 C14 C47 121.9(10) . . ?
N22 C14 C86 115.5(9) . . ?
C47 C14 C86 122.6(11) . . ?
C20 C15 H15 121.0 . . ?
C20 C15 C52 118.0(12) . . ?
C52 C15 H15 121.0 . . ?
N28 C16 C51 122.8(12) . . ?
N28 C16 C90 118.1(9) . . ?
C51 C16 C90 119.0(12) . . ?
N8 C17 C83 120.3(10) . . ?
N10 C17 N8 117.4(8) . . ?
N10 C17 C83 122.3(9) . . ?
N11 C18 C13 122.8(8) . . ?
N23 C18 N11 116.2(8) . . ?
N23 C18 C13 121.0(9) . . ?
N28 C19 H19A 117.2 . . ?
N28 C19 C85 125.5(13) . . ?
C85 C19 H19A 117.2 . . ?
N9 C20 C15 122.9(11) . . ?
N9 C20 H20 118.5 . . ?
C15 C20 H20 118.5 . . ?
C23 C21 C11 118.5(10) . . ?
C23 C21 C88 120.3(11) . . ?
C88 C21 C11 121.2(10) . . ?
C5 C22 H22 121.9 . . ?
C5 C22 C65 116.2(16) . . ?
C65 C22 H22 121.9 . . ?
C21 C23 H23A 121.0 . . ?
C21 C23 C32 118.1(13) . . ?
C32 C23 H23A 121.0 . . ?
N14 C24 H24 122.3 . . ?
N14 C24 C80 115.4(8) . . ?
C80 C24 H24 122.3 . . ?
C48 C25 H25 120.7 . . ?
C48 C25 C79 118.7(15) . . ?
C79 C25 H25 120.7 . . ?
C4 C26 H26 119.5 . . ?
C59 C26 C4 120.9(10) . . ?
C59 C26 H26 119.5 . . ?
C56 C27 H27 120.2 . . ?
C73 C27 H27 120.2 . . ?
C73 C27 C56 119.6(10) . . ?
N27 C28 C49 114.2(9) . . ?
C61 C28 N27 123.6(12) . . ?
C61 C28 C49 122.2(12) . . ?
C9 C29 H29 121.0 . . ?
C9 C29 C55 118.1(13) . . ?
C55 C29 H29 121.0 . . ?
N24 C30 C34 116.2(9) . . ?
N24 C30 C45 123.1(10) . . ?
C45 C30 C34 120.7(10) . . ?
N12 C31 H31A 118.2 . . ?
N12 C31 C46 123.6(11) . . ?
C46 C31 H31A 118.2 . . ?
C23 C32 H32 119.1 . . ?
C62 C32 C23 121.7(15) . . ?
C62 C32 H32 119.1 . . ?
C53 C33 H33 120.0 . . ?
C80 C33 H33 120.0 . . ?
C80 C33 C53 120.0(11) . . ?
N5 C34 C30 115.3(9) . . ?
N5 C34 H34 122.4 . . ?
C30 C34 H34 122.4 . . ?
C37 C35 H35 120.9 . . ?
C81 C35 H35 120.9 . . ?
C81 C35 C37 118.1(14) . . ?
C10 C36 H36 119.8 . . ?
C52 C36 C10 120.4(12) . . ?
C52 C36 H36 119.8 . . ?
C35 C37 H37 120.3 . . ?
C91 C37 C35 119.5(12) . . ?
C91 C37 H37 120.3 . . ?
N17 C38 C4 113.6(9) . . ?
N17 C38 H38 123.2 . . ?
C4 C38 H38 123.2 . . ?
C40 C39 H39 119.0 . . ?
C57 C39 H39 119.0 . . ?
C57 C39 C40 122.0(12) . . ?
N22 C40 C39 120.8(11) . . ?
N22 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C9 C41 H41 118.1 . . ?
C60 C41 C9 123.8(13) . . ?
C60 C41 H41 118.1 . . ?
C72 C42 H42 123.0 . . ?
C79 C42 H42 123.0 . . ?
C79 C42 C72 114.1(12) . . ?
N13 C43 H43 121.5 . . ?
N13 C43 C81 117.0(11) . . ?
C81 C43 H43 121.5 . . ?
N27 C44 H44 119.2 . . ?
N27 C44 C92 121.6(12) . . ?
C92 C44 H44 119.2 . . ?
C30 C45 H45 121.2 . . ?
C30 C45 C56 117.6(11) . . ?
C56 C45 H45 121.2 . . ?
C31 C46 H46 120.5 . . ?
C53 C46 C31 119.0(10) . . ?
C53 C46 H46 120.5 . . ?
C14 C47 H47 120.3 . . ?
C57 C47 C14 119.4(13) . . ?
C57 C47 H47 120.3 . . ?
C25 C48 H48 119.8 . . ?
C25 C48 C74 120.5(18) . . ?
C74 C48 H48 119.8 . . ?
N25 C49 C28 116.0(11) . . ?
N25 C49 H49 122.0 . . ?
C28 C49 H49 122.0 . . ?
N15 C50 C10 114.4(9) . . ?
N15 C50 H50 122.8 . . ?
C10 C50 H50 122.8 . . ?
C16 C51 H51 121.6 . . ?
C93 C51 C16 116.7(14) . . ?
C93 C51 H51 121.6 . . ?
C15 C52 H52 121.2 . . ?
C36 C52 C15 117.7(11) . . ?
C36 C52 H52 121.2 . . ?
C33 C53 H53 121.1 . . ?
C46 C53 C33 117.7(10) . . ?
C46 C53 H53 121.1 . . ?
C55 C54 H54 118.2 . . ?
C60 C54 H54 118.2 . . ?
C60 C54 C55 123.5(13) . . ?
C29 C55 H55 120.2 . . ?
C54 C55 C29 119.5(14) . . ?
C54 C55 H55 120.2 . . ?
C27 C56 C45 118.7(10) . . ?
C27 C56 H56 120.6 . . ?
C45 C56 H56 120.6 . . ?
C39 C57 C47 117.1(12) . . ?
C39 C57 H57 121.5 . . ?
C47 C57 H57 121.5 . . ?
C5 C58 H58 118.8 . . ?
C64 C58 C5 122.4(15) . . ?
C64 C58 H58 118.8 . . ?
C26 C59 H59 121.8 . . ?
C26 C59 C82 116.5(10) . . ?
C82 C59 H59 121.8 . . ?
C41 C60 C54 116.1(14) . . ?
C41 C60 H60 121.9 . . ?
C54 C60 H60 121.9 . . ?
C28 C61 H61 121.5 . . ?
C28 C61 C68 117.1(14) . . ?
C68 C61 H61 121.5 . . ?
C32 C62 H62 117.9 . . ?
C32 C62 C63 124.2(15) . . ?
C63 C62 H62 117.9 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C88 119.2(15) . . ?
C88 C63 H63 120.4 . . ?
C58 C64 H64 118.3 . . ?
C69 C64 C58 123.4(19) . . ?
C69 C64 H64 118.3 . . ?
C22 C65 H65 120.9 . . ?
C69 C65 C22 118.1(16) . . ?
C69 C65 H65 120.9 . . ?
C61 C68 H68 119.6 . . ?
C92 C68 C61 120.9(12) . . ?
C92 C68 H68 119.6 . . ?
C64 C69 C65 121.5(19) . . ?
C64 C69 H69 119.3 . . ?
C65 C69 H69 119.3 . . ?
C42 C72 H72 117.9 . . ?
C74 C72 C42 124.3(18) . . ?
C74 C72 H72 117.9 . . ?
N24 C73 C27 123.3(9) . . ?
N24 C73 H73 118.4 . . ?
C27 C73 H73 118.4 . . ?
C48 C74 H74 118.6 . . ?
C72 C74 C48 122.8(18) . . ?
C72 C74 H74 118.6 . . ?
N2 C75 C5 117.5(8) . . ?
N11 C75 N2 126.5(8) . . ?
N11 C75 C5 116.0(8) . . ?
N2 C76 N4 117.9(8) . . ?
N2 C76 C13 121.9(8) . . ?
N4 C76 C13 120.3(8) . . ?
N6 C78 N7 117.5(9) . . ?
N6 C78 C89 122.7(9) . . ?
N7 C78 C89 119.8(9) . . ?
C25 C79 C8 119.7(10) . . ?
C42 C79 C8 120.7(9) . . ?
C42 C79 C25 119.6(10) . . ?
N12 C80 C24 115.2(8) . . ?
N12 C80 C33 122.5(9) . . ?
C33 C80 C24 122.2(10) . . ?
N26 C81 C35 123.1(12) . . ?
N26 C81 C43 114.7(10) . . ?
C35 C81 C43 122.1(12) . . ?
C59 C82 H82 118.5 . . ?
C84 C82 C59 122.9(11) . . ?
C84 C82 H82 118.5 . . ?
C12 C83 C17 116.5(10) . . ?
C12 C83 H83 121.7 . . ?
C17 C83 H83 121.7 . . ?
N21 C84 H84 120.7 . . ?
C82 C84 N21 118.5(10) . . ?
C82 C84 H84 120.7 . . ?
C19 C85 H85 121.4 . . ?
C93 C85 C19 117.1(13) . . ?
C93 C85 H85 121.4 . . ?
N29 C86 C14 117.7(10) . . ?
N29 C86 H86 121.1 . . ?
C14 C86 H86 121.1 . . ?
N26 C87 H87 118.5 . . ?
N26 C87 C91 123.0(13) . . ?
C91 C87 H87 118.5 . . ?
C21 C88 C63 116.3(14) . . ?
C21 C88 H88 121.8 . . ?
C63 C88 H88 121.8 . . ?
C2 C89 C78 116.1(8) . . ?
C2 C89 H89 121.9 . . ?
C78 C89 H89 121.9 . . ?
N20 C90 C16 114.9(11) . . ?
N20 C90 H90 122.6 . . ?
C16 C90 H90 122.6 . . ?
C37 C91 C87 118.9(13) . . ?
C37 C91 H91 120.5 . . ?
C87 C91 H91 120.5 . . ?
C44 C92 H92 120.5 . . ?
C68 C92 C44 119.0(14) . . ?
C68 C92 H92 120.5 . . ?
C51 C93 H93 119.8 . . ?
C85 C93 C51 120.4(12) . . ?
C85 C93 H93 119.8 . . ?
Cl1 O25 O27 54.7(14) . . ?
Cl1 O27 O25 50.4(13) . . ?
O25 Cl1 O27 74.9(16) . . ?
O25 Cl1 O29 117.8(11) . . ?
O25 Cl1 O37 120.1(14) . . ?
O29 Cl1 O27 106.8(18) . . ?
O37 Cl1 O27 96.9(19) . . ?
O37 Cl1 O29 121.3(11) . . ?
O1 Cl2 O7 107.5(9) . . ?
O1 Cl2 O20 110.5(7) . . ?
O6 Cl2 O1 109.8(9) . . ?
O6 Cl2 O7 108.1(10) . . ?
O6 Cl2 O20 113.9(9) . . ?
O20 Cl2 O7 106.7(9) . . ?
O11 Cl3 O16 97.2(16) . . ?
O17 Cl3 O11 112.3(12) . . ?
O17 Cl3 O16 101.6(13) . . ?
O19 Cl3 O11 112.5(13) . . ?
O19 Cl3 O16 85.6(18) . . ?
O19 Cl3 O17 133.2(14) . . ?
O9 Cl4 O13 109.5(13) . . ?
O9 Cl4 O18 113.4(11) . . ?
O9 Cl4 O21 108.0(15) . . ?
O18 Cl4 O13 102.9(13) . . ?
O18 Cl4 O21 109.3(19) . . ?
O21 Cl4 O13 113.9(16) . . ?
O8 Cl5 O32 117.6(14) . . ?
O8 Cl5 O34 113.7(10) . . ?
O8 Cl5 O50 108.6(18) . . ?
O32 Cl5 O34 107.0(13) . . ?
O32 Cl5 O50 110(2) . . ?
O34 Cl5 O50 98.1(19) . . ?
O49 Cl6 O48 110.2(10) . . ?
O49 Cl6 O47 110.2(9) . . ?
O49 Cl6 O46 110.4(11) . . ?
O48 Cl6 O47 110.1(10) . . ?
O48 Cl6 O46 107.3(11) . . ?
O47 Cl6 O46 108.5(11) . . ?
O5 Cl7 O35 96.2(15) . . ?
O23 Cl7 O5 112.7(8) . . ?
O23 Cl7 O35 100.6(15) . . ?
O33 Cl7 O5 119.9(17) . . ?
O33 Cl7 O23 126.9(17) . . ?
O33 Cl7 O35 81(2) . . ?
O3 C67 O3A 126.4(16) . . ?

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
Zn1 N2 C75 N11 175.7(6) . . . . ?
Zn1 N2 C75 C5 -1.3(12) . . . . ?
Zn1 N2 C76 N4 2.5(10) . . . . ?
Zn1 N2 C76 C13 -175.1(6) . . . . ?
Zn1 N6 C8 N1 -179.5(6) . . . . ?
Zn1 N6 C8 C79 1.4(11) . . . . ?
Zn1 N6 C78 N7 -2.2(10) . . . . ?
Zn1 N6 C78 C89 178.3(7) . . . . ?
Zn1 N12 C31 C46 -176.8(7) . . . . ?
Zn1 N12 C80 C24 0.2(11) . . . . ?
Zn1 N12 C80 C33 178.5(9) . . . . ?
Zn1 N14 C24 C80 0.1(12) . . . . ?
Zn1 N17 C38 C4 0.4(11) . . . . ?
Zn1 N21 C4 C26 175.5(8) . . . . ?
Zn1 N21 C4 C38 -5.6(10) . . . . ?
Zn1 N21 C84 C82 -175.3(7) . . . . ?
Zn2 N3 C7 N31 -0.5(10) . . . . ?
Zn2 N3 C7 C1 177.5(7) . . . . ?
Zn2 N3 C11 N16 179.7(6) . . . . ?
Zn2 N3 C11 C21 -4.3(12) . . . . ?
Zn2 N5 N31 C7 4.1(10) . . . . ?
Zn2 N5 C34 C30 0.6(11) . . . . ?
Zn2 N9 C10 C36 -175.6(7) . . . . ?
Zn2 N9 C10 C50 5.0(10) . . . . ?
Zn2 N9 C20 C15 177.8(8) . . . . ?
Zn2 N11 C18 N23 2.3(10) . . . . ?
Zn2 N11 C18 C13 -177.4(7) . . . . ?
Zn2 N11 C75 N2 -179.9(6) . . . . ?
Zn2 N11 C75 C5 -2.9(12) . . . . ?
Zn2 N15 N23 C18 -0.3(11) . . . . ?
Zn2 N15 C50 C10 -1.3(11) . . . . ?
Zn2 N24 C30 C34 0.8(10) . . . . ?
Zn2 N24 C30 C45 -179.1(8) . . . . ?
Zn2 N24 C73 C27 178.7(7) . . . . ?
Zn3 N1 C2 N30 -2.2(10) . . . . ?
Zn3 N1 C2 C89 174.5(7) . . . . ?
Zn3 N1 C8 N6 -175.8(6) . . . . ?
Zn3 N1 C8 C79 3.3(11) . . . . ?
Zn3 N13 N30 C2 4.5(11) . . . . ?
Zn3 N13 C43 C81 -1.4(12) . . . . ?
Zn3 N25 C49 C28 -3.7(13) . . . . ?
Zn3 N26 C81 C35 -179.4(10) . . . . ?
Zn3 N26 C81 C43 -0.1(12) . . . . ?
Zn3 N26 C87 C91 179.6(9) . . . . ?
Zn3 N27 C28 C49 2.6(12) . . . . ?
Zn3 N27 C28 C61 -176.9(12) . . . . ?
Zn3 N27 C44 C92 174.3(9) . . . . ?
Zn3 N32 C6 N10 177.4(6) . . . . ?
Zn3 N32 C6 C9 -5.1(13) . . . . ?
Zn3 N32 C12 N19 3.3(12) . . . . ?
Zn3 N32 C12 C83 -178.5(8) . . . . ?
Zn4 N10 C6 N32 179.4(7) . . . . ?
Zn4 N10 C6 C9 1.8(12) . . . . ?
Zn4 N10 C17 N8 2.6(10) . . . . ?
Zn4 N10 C17 C83 -177.2(7) . . . . ?
Zn4 N16 C3 N18 -3.8(10) . . . . ?
Zn4 N16 C3 C1 177.8(8) . . . . ?
Zn4 N16 C11 N3 -177.9(6) . . . . ?
Zn4 N16 C11 C21 6.1(12) . . . . ?
Zn4 N20 C90 C16 1.7(13) . . . . ?
Zn4 N22 C14 C47 176.7(9) . . . . ?
Zn4 N22 C14 C86 -2.9(10) . . . . ?
Zn4 N22 C40 C39 -176.6(8) . . . . ?
Zn4 N28 C16 C51 177.6(9) . . . . ?
Zn4 N28 C16 C90 -2.4(12) . . . . ?
Zn4 N28 C19 C85 -179.3(10) . . . . ?
Zn4 N29 C86 C14 3.6(11) . . . . ?
N1 C2 C89 C78 1.1(13) . . . . ?
N1 C8 C79 C25 92.7(11) . . . . ?
N1 C8 C79 C42 -88.5(11) . . . . ?
N3 C11 C21 C23 -85.8(12) . . . . ?
N3 C11 C21 C88 95.4(13) . . . . ?
N4 N14 C24 C80 179.5(8) . . . . ?
N5 N31 C7 N3 -2.2(12) . . . . ?
N5 N31 C7 C1 179.7(9) . . . . ?
N6 C8 C79 C25 -88.1(11) . . . . ?
N6 C8 C79 C42 90.7(11) . . . . ?
N6 C78 C89 C2 1.9(14) . . . . ?
N7 N17 C38 C4 -179.7(8) . . . . ?
N7 C78 C89 C2 -177.6(8) . . . . ?
N8 N20 C90 C16 176.4(9) . . . . ?
N8 C17 C83 C12 -179.9(9) . . . . ?
N9 C10 C36 C52 -1.4(16) . . . . ?
N9 C10 C50 N15 -2.7(13) . . . . ?
N10 C6 C9 C29 -92.1(11) . . . . ?
N10 C6 C9 C41 87.8(11) . . . . ?
N10 C17 C83 C12 -0.1(14) . . . . ?
N12 C31 C46 C53 -4.2(17) . . . . ?
N13 N30 C2 N1 -1.3(12) . . . . ?
N13 N30 C2 C89 -178.1(8) . . . . ?
N13 C43 C81 N26 1.0(14) . . . . ?
N13 C43 C81 C35 -179.7(11) . . . . ?
N14 N4 C76 N2 0.8(12) . . . . ?
N14 N4 C76 C13 178.4(7) . . . . ?
N14 C24 C80 N12 -0.3(13) . . . . ?
N14 C24 C80 C33 -178.5(11) . . . . ?
N15 N23 C18 N11 -1.4(13) . . . . ?
N15 N23 C18 C13 178.4(8) . . . . ?
N16 C11 C21 C23 90.6(12) . . . . ?
N16 C11 C21 C88 -88.2(13) . . . . ?
N17 N7 C78 N6 1.3(12) . . . . ?
N17 N7 C78 C89 -179.2(8) . . . . ?
N18 N29 C86 C14 -178.4(8) . . . . ?
N19 N25 C49 C28 179.6(9) . . . . ?
N19 C12 C83 C17 176.9(9) . . . . ?
N20 N8 C17 N10 1.6(12) . . . . ?
N20 N8 C17 C83 -178.5(9) . . . . ?
N21 C4 C26 C59 -0.7(17) . . . . ?
N21 C4 C38 N17 3.7(13) . . . . ?
N22 C14 C47 C57 2.2(18) . . . . ?
N22 C14 C86 N29 -0.3(13) . . . . ?
N23 N15 C50 C10 177.5(8) . . . . ?
N24 C30 C34 N5 -0.9(13) . . . . ?
N24 C30 C45 C56 -1.0(17) . . . . ?
N25 N19 C12 N32 -4.0(14) . . . . ?
N25 N19 C12 C83 177.8(9) . . . . ?
N26 C87 C91 C37 -0.8(19) . . . . ?
N27 C28 C49 N25 0.6(15) . . . . ?
N27 C28 C61 C68 0(2) . . . . ?
N27 C44 C92 C68 5(2) . . . . ?
N28 C16 C51 C93 4.1(19) . . . . ?
N28 C16 C90 N20 0.6(16) . . . . ?
N28 C19 C85 C93 -1(2) . . . . ?
N29 N18 C3 N16 3.3(12) . . . . ?
N29 N18 C3 C1 -178.2(8) . . . . ?
N30 N13 C43 C81 -179.1(9) . . . . ?
N30 C2 C89 C78 177.7(8) . . . . ?
N31 N5 C34 C30 -179.2(8) . . . . ?
N32 C6 C9 C29 90.2(12) . . . . ?
N32 C6 C9 C41 -89.9(11) . . . . ?
N32 C12 C83 C17 -1.2(15) . . . . ?
C2 N1 C8 N6 0.0(12) . . . . ?
C2 N1 C8 C79 179.1(8) . . . . ?
C3 N16 C11 N3 4.4(13) . . . . ?
C3 N16 C11 C21 -171.6(8) . . . . ?
C3 N18 N29 Zn4 -1.1(10) . . . . ?
C3 N18 N29 C86 -179.1(9) . . . . ?
C3 C1 C7 N3 1.3(14) . . . . ?
C3 C1 C7 N31 179.3(9) . . . . ?
C4 N21 C84 C82 0.9(14) . . . . ?
C4 C26 C59 C82 2.5(18) . . . . ?
C5 C22 C65 C69 -1.7(19) . . . . ?
C5 C58 C64 C69 -3(2) . . . . ?
C6 N10 C17 N8 178.7(8) . . . . ?
C6 N10 C17 C83 -1.1(13) . . . . ?
C6 N32 C12 N19 -174.4(9) . . . . ?
C6 N32 C12 C83 3.8(15) . . . . ?
C6 C9 C29 C55 -179.8(10) . . . . ?
C6 C9 C41 C60 179.4(10) . . . . ?
C7 N3 C11 N16 -1.8(13) . . . . ?
C7 N3 C11 C21 174.2(8) . . . . ?
C7 C1 C3 N16 1.5(14) . . . . ?
C7 C1 C3 N18 -176.9(9) . . . . ?
C8 N1 C2 N30 -178.7(8) . . . . ?
C8 N1 C2 C89 -2.0(12) . . . . ?
C8 N6 C78 N7 175.8(8) . . . . ?
C8 N6 C78 C89 -3.6(12) . . . . ?
C9 C29 C55 C54 0.6(18) . . . . ?
C9 C41 C60 C54 0.1(17) . . . . ?
C10 N9 C20 C15 1.0(15) . . . . ?
C10 C36 C52 C15 -1.4(17) . . . . ?
C11 N3 C7 N31 -179.3(8) . . . . ?
C11 N3 C7 C1 -1.3(13) . . . . ?
C11 N16 C3 N18 174.2(8) . . . . ?
C11 N16 C3 C1 -4.2(13) . . . . ?
C11 C21 C23 C32 178.6(11) . . . . ?
C11 C21 C88 C63 -180.0(11) . . . . ?
C12 N19 N25 Zn3 2.8(12) . . . . ?
C12 N19 N25 C49 179.5(10) . . . . ?
C12 N32 C6 N10 -5.2(14) . . . . ?
C12 N32 C6 C9 172.2(9) . . . . ?
C14 N22 C40 C39 0.7(15) . . . . ?
C14 C47 C57 C39 -3(2) . . . . ?
C16 N28 C19 C85 1.6(17) . . . . ?
C16 C51 C93 C85 -3(2) . . . . ?
C17 N8 N20 Zn4 -5.5(11) . . . . ?
C17 N8 N20 C90 179.9(10) . . . . ?
C17 N10 C6 N32 3.9(13) . . . . ?
C17 N10 C6 C9 -173.6(8) . . . . ?
C18 N11 C75 N2 -1.1(13) . . . . ?
C18 N11 C75 C5 175.9(8) . . . . ?
C18 C13 C76 N2 -0.8(12) . . . . ?
C18 C13 C76 N4 -178.3(8) . . . . ?
C19 N28 C16 C51 -3.2(16) . . . . ?
C19 N28 C16 C90 176.8(10) . . . . ?
C19 C85 C93 C51 2(2) . . . . ?
C20 N9 C10 C36 1.6(14) . . . . ?
C20 N9 C10 C50 -177.8(9) . . . . ?
C20 C15 C52 C36 3.8(18) . . . . ?
C21 C23 C32 C62 5(2) . . . . ?
C22 C5 C58 C64 -0.8(17) . . . . ?
C22 C5 C75 N2 86.3(12) . . . . ?
C22 C5 C75 N11 -91.0(11) . . . . ?
C22 C65 C69 C64 -2(2) . . . . ?
C23 C21 C88 C63 1.3(19) . . . . ?
C23 C32 C62 C63 -6(3) . . . . ?
C25 C48 C74 C72 -3(3) . . . . ?
C26 C4 C38 N17 -177.4(9) . . . . ?
C26 C59 C82 C84 -2.8(18) . . . . ?
C28 N27 C44 C92 -0.2(16) . . . . ?
C28 C61 C68 C92 5(3) . . . . ?
C29 C9 C41 C60 -0.8(16) . . . . ?
C30 N24 C73 C27 -1.5(14) . . . . ?
C30 C45 C56 C27 1.3(17) . . . . ?
C31 N12 C80 C24 179.1(9) . . . . ?
C31 N12 C80 C33 -2.7(15) . . . . ?
C31 C46 C53 C33 1.7(19) . . . . ?
C32 C62 C63 C88 4(2) . . . . ?
C34 N5 N31 C7 -176.2(9) . . . . ?
C34 C30 C45 C56 179.1(10) . . . . ?
C35 C37 C91 C87 0(2) . . . . ?
C36 C10 C50 N15 177.9(9) . . . . ?
C37 C35 C81 N26 0.0(19) . . . . ?
C37 C35 C81 C43 -179.3(11) . . . . ?
C38 C4 C26 C59 -179.5(11) . . . . ?
C40 N22 C14 C47 -1.0(15) . . . . ?
C40 N22 C14 C86 179.4(9) . . . . ?
C40 C39 C57 C47 3(2) . . . . ?
C41 C9 C29 C55 0.4(16) . . . . ?
C42 C72 C74 C48 1(3) . . . . ?
C43 N13 N30 C2 -177.8(9) . . . . ?
C44 N27 C28 C49 177.8(9) . . . . ?
C44 N27 C28 C61 -1.7(18) . . . . ?
C45 C30 C34 N5 179.0(10) . . . . ?
C47 C14 C86 N29 -179.8(10) . . . . ?
C48 C25 C79 C8 178.2(12) . . . . ?
C48 C25 C79 C42 -0.6(17) . . . . ?
C49 C28 C61 C68 180.0(14) . . . . ?
C50 N15 N23 C18 -179.2(9) . . . . ?
C50 C10 C36 C52 178.0(10) . . . . ?
C51 C16 C90 N20 -179.4(11) . . . . ?
C52 C15 C20 N9 -3.8(17) . . . . ?
C53 C33 C80 N12 0.5(19) . . . . ?
C53 C33 C80 C24 178.6(11) . . . . ?
C55 C54 C60 C41 1(2) . . . . ?
C56 C27 C73 N24 1.9(16) . . . . ?
C57 C39 C40 N22 -1.7(19) . . . . ?
C58 C5 C22 C65 2.7(16) . . . . ?
C58 C5 C75 N2 -96.7(11) . . . . ?
C58 C5 C75 N11 86.0(11) . . . . ?
C58 C64 C69 C65 4(3) . . . . ?
C59 C82 C84 N21 1.2(16) . . . . ?
C60 C54 C55 C29 -1(2) . . . . ?
C61 C28 C49 N25 -179.9(13) . . . . ?
C61 C68 C92 C44 -7(3) . . . . ?
C62 C63 C88 C21 -2(2) . . . . ?
C72 C42 C79 C8 179.8(12) . . . . ?
C72 C42 C79 C25 -1.4(16) . . . . ?
C73 N24 C30 C34 -179.0(8) . . . . ?
C73 N24 C30 C45 1.1(14) . . . . ?
C73 C27 C56 C45 -1.8(17) . . . . ?
C75 N2 C76 N4 -179.4(8) . . . . ?
C75 N2 C76 C13 3.0(12) . . . . ?
C75 N11 C18 N23 -176.7(8) . . . . ?
C75 N11 C18 C13 3.5(13) . . . . ?
C75 C5 C22 C65 179.8(10) . . . . ?
C75 C5 C58 C64 -177.9(11) . . . . ?
C76 N2 C75 N11 -2.1(13) . . . . ?
C76 N2 C75 C5 -179.1(8) . . . . ?
C76 N4 N14 Zn1 -4.0(11) . . . . ?
C76 N4 N14 C24 176.7(9) . . . . ?
C76 C13 C18 N11 -2.6(13) . . . . ?
C76 C13 C18 N23 177.6(8) . . . . ?
C78 N6 C8 N1 2.8(12) . . . . ?
C78 N6 C8 C79 -176.4(8) . . . . ?
C78 N7 N17 Zn1 0.4(10) . . . . ?
C78 N7 N17 C38 -179.6(8) . . . . ?
C79 C25 C48 C74 3(2) . . . . ?
C79 C42 C72 C74 1(3) . . . . ?
C80 N12 C31 C46 4.6(14) . . . . ?
C80 C33 C53 C46 0(2) . . . . ?
C81 N26 C87 C91 1.4(16) . . . . ?
C81 C35 C37 C91 1(2) . . . . ?
C84 N21 C4 C26 -1.1(14) . . . . ?
C84 N21 C4 C38 177.8(8) . . . . ?
C86 C14 C47 C57 -178.3(11) . . . . ?
C87 N26 C81 C35 -0.9(16) . . . . ?
C87 N26 C81 C43 178.4(9) . . . . ?
C88 C21 C23 C32 -2.6(18) . . . . ?
C90 C16 C51 C93 -175.9(12) . . . . ?
O25 O27 Cl1 O29 -115.0(12) . . . . ?
O25 O27 Cl1 O37 119.3(14) . . . . ?
O27 O25 Cl1 O29 101(2) . . . . ?
O27 O25 Cl1 O37 -89(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
