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

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2416930'
loop_
_audit_author_name
_audit_author_address
'LIANG ZHAO'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-01-04 deposited with the CCDC.	2026-03-08 downloaded from the CCDC.
;
_audit_creation_date             2025-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C176 H136 N32 O8 Zn4, 4(Cl O4)'
_chemical_formula_sum            'C176 H136 Cl4 N32 O24 Zn4'
_chemical_formula_weight         3486.44
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           82
_space_group_name_H-M_alt        I-4
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   20.750(3)
_cell_length_b                   20.750(3)
_cell_length_c                   28.402(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12228(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      14.39
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5651
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0879 after correction.
The Ratio of minimum to maximum transmission is 0.7583.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2083
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            136340
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.210
_diffrn_reflns_theta_max         25.210
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.952
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3951
_reflns_number_total             10989
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         10989
_refine_ls_number_restraints     749
_refine_ls_R_factor_all          0.2042
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1569P)²+3.7536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.3188
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.86(4)
 0.14(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. Restrained distances
 C25-C26
 1.45 with sigma of 0.02
 Cl1-O3 = Cl1-O4 = Cl1-O5 = Cl1-O13
 1.44 with sigma of 0.01
 O3-O4 = O3-O5 = O3-O13 = O4-O5 = O4-O13 = O5-O13
 2.35 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C28 \\sim C27 \\sim C26 \\sim C31: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O4 \\sim O5 \\sim O3 \\sim Cl1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C29 \\sim C28 \\sim C27 \\sim C26 \\sim C31 \\sim C30 \\sim C25 \\sim N2:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C37 \\sim C38 \\sim C36: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O13 \\sim O5 \\sim Cl1 \\sim O3 \\sim O4: within 2.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2.8A
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2.8A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2.8A
C21 \\sim C22 \\sim N2 \\sim C23 \\sim C24 \\sim C20: within 2.8A with sigma of
0.001 and sigma for terminal atoms of 0.002 within 2.8A
C19 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim O4 \\sim Cl1 \\sim
O3 \\sim O13 \\sim O5: within 2.8A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2.8A
O1 \\sim C32 \\sim N3 \\sim N4 \\sim C33 \\sim C38 \\sim C36 \\sim C35 \\sim
C34 \\sim N5 \\sim C37 \\sim N8 \\sim C45 \\sim C46 \\sim C43 \\sim C42 \\sim
C41 \\sim C40 \\sim N7 \\sim N6 \\sim Zn1 \\sim O2 \\sim C39: within 2.8A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2.8A
C20 \\sim C16: within 2.8A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2.8A
C1 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C5 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
5.a Ternary CH refined with riding coordinates:
 C20(H20)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C18(H18), C17(H17), C15(H15), C1(H1), C2(H2), C4(H4), C5(H5), C6(H6),
 C33(H33), C10(H10), C12(H12), C7(H7), C8(H8), C9(H9), C14(H14), C35(H35),
 C38(H38), C37(H37), C36(H36), C22(H22), C23(H23), C40(H40), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C42(H42), C45(H45), C46(H46), C43(H43), C25(H25)
5.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C10(C11,C12,C7,C8,C9), C35(C34,N5,C38,C37,C36), C20(C21,
 C22,N2,C23,C24), C26(C27,C28,C29,C30,C31), C42(C41,N8,C45,C46,C43)
;
_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 0.44647(7) 0.20468(7) 0.50168(6) 0.1151(6) Uani 1 1 d . U . . .
Cl1 Cl 1.0416(4) 0.6614(4) 0.3433(3) 0.221(2) Uani 1 1 d D U . . .
O2 O 0.5204(4) 0.2578(4) 0.4703(4) 0.1159(8) Uani 1 1 d . U . . .
N4 N 0.8025(6) 0.4678(6) 0.4227(5) 0.1276(14) Uani 1 1 d . U . . .
O1 O 0.7114(5) 0.4052(4) 0.4709(4) 0.1277(15) Uani 1 1 d . U . . .
C39 C 0.5168(7) 0.2664(7) 0.4240(6) 0.1161(9) Uani 1 1 d . U . . .
C19 C 0.7589(9) 0.1610(10) 0.4381(7) 0.1411(17) Uani 1 1 d . U . . .
N1 N 0.8055(6) 0.1161(6) 0.4413(3) 0.100(3) Uani 1 1 d . . . . .
N3 N 0.7550(5) 0.4354(5) 0.3964(5) 0.1277(15) Uani 1 1 d . U . . .
H3 H 0.754919 0.433272 0.365439 0.153 Uiso 1 1 calc R U . . .
C18 C 0.7468(8) 0.2045(9) 0.4741(7) 0.1412(17) Uani 1 1 d . U . . .
H18 H 0.771563 0.202450 0.502233 0.169 Uiso 1 1 calc R U . . .
C17 C 0.6966(7) 0.2533(9) 0.4693(6) 0.1411(17) Uani 1 1 d . U . . .
H17 H 0.685365 0.277375 0.496548 0.169 Uiso 1 1 calc R U . . .
C15 C 0.6720(8) 0.2265(9) 0.3931(6) 0.1411(17) Uani 1 1 d . U . . .
H15 H 0.648120 0.234246 0.365149 0.169 Uiso 1 1 calc R U . . .
C32 C 0.7080(8) 0.4068(7) 0.4249(7) 0.1276(15) Uani 1 1 d . U . . .
C1 C 0.9068(4) 0.0570(5) 0.5378(4) 0.119(3) Uani 1 1 d G U . . .
H1 H 0.951135 0.051103 0.544984 0.143 Uiso 1 1 calc R U . . .
C2 C 0.8885(5) 0.0794(5) 0.4937(3) 0.119(3) Uani 1 1 d G U . . .
H2 H 0.920358 0.088743 0.470646 0.142 Uiso 1 1 calc R U . . .
C3 C 0.8236(6) 0.0880(4) 0.4832(3) 0.113(5) Uani 1 1 d G . . . .
C4 C 0.7771(4) 0.0743(4) 0.5169(4) 0.114(4) Uani 1 1 d G . . . .
H4 H 0.732723 0.080233 0.509808 0.136 Uiso 1 1 calc R U . . .
C5 C 0.7953(5) 0.0520(4) 0.5611(4) 0.122(4) Uani 1 1 d G U . . .
H5 H 0.763499 0.042593 0.584146 0.147 Uiso 1 1 calc R U . . .
C6 C 0.8602(5) 0.0433(4) 0.5716(3) 0.122(4) Uani 1 1 d G U . . .
H6 H 0.872704 0.028028 0.601735 0.147 Uiso 1 1 calc R U . . .
C16 C 0.6661(8) 0.2662(9) 0.4303(7) 0.1411(17) Uani 1 1 d . U . . .
C33 C 0.8498(7) 0.4974(7) 0.4116(7) 0.1277(15) Uani 1 1 d . U . . .
H33 H 0.859953 0.502243 0.379196 0.153 Uiso 1 1 calc R U . . .
N7 N 0.4243(5) 0.2055(6) 0.4294(4) 0.1160(8) Uani 1 1 d . U . . .
C10 C 0.8666(6) 0.1462(5) 0.3718(4) 0.145(2) Uani 1 1 d G U . . .
H10 H 0.856991 0.189949 0.378618 0.174 Uiso 1 1 calc R U . . .
C11 C 0.8421(5) 0.0974(6) 0.4002(3) 0.145(2) Uani 1 1 d G U . . .
C12 C 0.8561(6) 0.0334(6) 0.3901(4) 0.145(2) Uani 1 1 d G U . . .
H12 H 0.839378 0.000083 0.409557 0.174 Uiso 1 1 calc R U . . .
C7 C 0.8946(6) 0.0181(5) 0.3517(4) 0.145(2) Uani 1 1 d G U . . .
H7 H 0.904190 -0.025695 0.344818 0.174 Uiso 1 1 calc R U . . .
C8 C 0.9191(5) 0.0668(6) 0.3233(3) 0.145(2) Uani 1 1 d G U . . .
H8 H 0.945403 0.056349 0.296978 0.174 Uiso 1 1 calc R U . . .
C9 C 0.9051(5) 0.1309(5) 0.3333(4) 0.145(2) Uani 1 1 d G U . . .
H9 H 0.921804 0.164171 0.313878 0.174 Uiso 1 1 calc R U . . .
N6 N 0.4641(6) 0.2375(6) 0.4025(4) 0.1162(9) Uani 1 1 d . U . . .
C14 C 0.7177(7) 0.1687(9) 0.3962(6) 0.1411(17) Uani 1 1 d . U . . .
H14 H 0.719408 0.138039 0.371411 0.169 Uiso 1 1 calc R U . . .
C35 C 0.9397(5) 0.5661(5) 0.4332(3) 0.1278(15) Uani 1 1 d G U . . .
H35 H 0.948158 0.575903 0.401159 0.153 Uiso 1 1 calc R U . . .
C34 C 0.8897(4) 0.5244(4) 0.4449(3) 0.1277(15) Uani 1 1 d G U . . .
N5 N 0.8773(4) 0.5101(4) 0.4918(4) 0.1277(14) Uani 1 1 d G U . . .
C38 C 0.9148(5) 0.5375(5) 0.5271(3) 0.1278(15) Uani 1 1 d G U . . .
H38 H 0.906339 0.527682 0.559200 0.153 Uiso 1 1 calc R U . . .
C37 C 0.9648(4) 0.5792(4) 0.5154(4) 0.1279(15) Uani 1 1 d G U . . .
H37 H 0.990397 0.597889 0.539555 0.154 Uiso 1 1 calc R U . . .
C36 C 0.9772(4) 0.5935(4) 0.4685(4) 0.1279(15) Uani 1 1 d G U . . .
H36 H 1.011307 0.621999 0.460535 0.154 Uiso 1 1 calc R U . . .
C20 C 0.6165(5) 0.3273(6) 0.4226(3) 0.1413(17) Uani 1 1 d G U . . .
H20 H 0.603723 0.342697 0.454632 0.170 Uiso 1 1 calc R U . . .
C21 C 0.6521(4) 0.3766(6) 0.4020(4) 0.1414(17) Uani 1 1 d G U . . .
C22 C 0.6319(4) 0.4035(5) 0.3597(4) 0.1415(17) Uani 1 1 d G U . . .
H22 H 0.656235 0.437181 0.345564 0.170 Uiso 1 1 calc R U . . .
N2 N 0.5762(5) 0.3812(5) 0.3379(3) 0.1415(17) Uani 1 1 d G U . . .
C23 C 0.5406(4) 0.3320(5) 0.3586(4) 0.1414(17) Uani 1 1 d G U . . .
H23 H 0.502475 0.316747 0.343719 0.170 Uiso 1 1 calc R U . . .
C24 C 0.5607(5) 0.3050(5) 0.4009(4) 0.1414(17) Uani 1 1 d G U . . .
C40 C 0.3718(7) 0.1754(6) 0.4157(6) 0.1162(8) Uani 1 1 d . U . . .
H40 H 0.360674 0.171273 0.383405 0.139 Uiso 1 1 calc R U . . .
C26 C 0.5988(6) 0.3828(9) 0.2519(4) 0.169(5) Uani 1 1 d DG U . . .
C27 C 0.6419(7) 0.4207(6) 0.2266(5) 0.180(6) Uani 1 1 d G U . . .
H27 H 0.645789 0.465297 0.233478 0.216 Uiso 1 1 calc R U . . .
C28 C 0.6792(6) 0.3932(8) 0.1913(5) 0.189(6) Uani 1 1 d G U . . .
H28 H 0.708695 0.419055 0.174027 0.226 Uiso 1 1 calc R U . . .
C29 C 0.6735(6) 0.3279(9) 0.1813(4) 0.195(6) Uani 1 1 d G U . . .
H29 H 0.699060 0.309096 0.157147 0.235 Uiso 1 1 calc R U . . .
C30 C 0.6304(8) 0.2900(6) 0.2066(5) 0.203(6) Uani 1 1 d G U . . .
H30 H 0.626518 0.245379 0.199718 0.243 Uiso 1 1 calc R U . . .
C31 C 0.5931(6) 0.3175(8) 0.2419(5) 0.184(6) Uani 1 1 d G U . . .
H31 H 0.563611 0.291621 0.259169 0.221 Uiso 1 1 calc R U . . .
C42 C 0.2762(4) 0.1157(5) 0.4434(3) 0.1164(9) Uani 1 1 d G U . . .
H42 H 0.260782 0.111100 0.412033 0.140 Uiso 1 1 calc R U . . .
C41 C 0.3329(4) 0.1494(4) 0.4520(3) 0.1163(8) Uani 1 1 d G U . . .
N8 N 0.3554(3) 0.1562(4) 0.4978(4) 0.1161(8) Uani 1 1 d G U . . .
C45 C 0.3212(4) 0.1292(4) 0.5350(3) 0.1164(9) Uani 1 1 d G U . . .
H45 H 0.336648 0.133844 0.566317 0.140 Uiso 1 1 calc R U . . .
C46 C 0.2646(4) 0.0955(4) 0.5264(3) 0.1165(9) Uani 1 1 d G U . . .
H46 H 0.241234 0.077094 0.551829 0.140 Uiso 1 1 calc R U . . .
C43 C 0.2420(3) 0.0888(4) 0.4806(4) 0.1164(9) Uani 1 1 d G U . . .
H43 H 0.203300 0.065722 0.474687 0.140 Uiso 1 1 calc R U . . .
C25 C 0.5606(8) 0.4098(9) 0.2940(5) 0.153(4) Uani 1 1 d D U . . .
H25 H 0.529250 0.442845 0.290837 0.184 Uiso 1 1 calc R U . . .
O5 O 1.0642(8) 0.6021(7) 0.3654(5) 0.222(2) Uani 1 1 d D U . . .
O3 O 1.0544(7) 0.6677(8) 0.2940(4) 0.222(2) Uani 1 1 d D U . . .
O4 O 0.9719(6) 0.6614(8) 0.3480(5) 0.222(2) Uani 1 1 d D U . . .
O13 O 1.0588(8) 0.7131(7) 0.3735(5) 0.223(2) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.089(9) . ?
Zn1 N4 2.199(14) 3_566 ?
Zn1 O1 2.091(10) 3_566 ?
Zn1 N7 2.103(13) . ?
Zn1 N5 2.161(11) 3_566 ?
Zn1 N8 2.144(6) . ?
Cl1 O5 1.460(10) . ?
Cl1 O3 1.432(10) . ?
Cl1 O4 1.453(11) . ?
Cl1 O13 1.418(10) . ?
O2 C39 1.330(16) . ?
N4 N3 1.407(16) . ?
N4 C33 1.199(16) . ?
O1 C32 1.310(19) . ?
C39 N6 1.390(17) . ?
C39 C24 1.380(16) . ?
C19 N1 1.35(2) . ?
C19 C18 1.39(2) . ?
C19 C14 1.47(2) . ?
N1 C3 1.378(12) . ?
N1 C11 1.446(12) . ?
N3 H3 0.8800 . ?
N3 C32 1.399(18) . ?
C18 H18 0.9500 . ?
C18 C17 1.46(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.305(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(2) . ?
C15 C14 1.53(2) . ?
C32 C21 1.472(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C16 C20 1.65(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(17) . ?
N7 N6 1.308(14) . ?
N7 C40 1.315(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C35 C36 1.3900 . ?
C34 N5 1.3900 . ?
N5 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C20 H20 1.0000 . ?
C20 C21 1.3900 . ?
C20 C24 1.3900 . ?
C21 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 N2 1.3900 . ?
N2 C23 1.3900 . ?
N2 C25 1.418(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.415(16) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C26 C25 1.540(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C42 C43 1.3900 . ?
C41 N8 1.3900 . ?
N8 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C43 1.3900 . ?
C43 H43 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 N4 107.7(4) . 3_566 ?
O2 Zn1 N7 75.0(4) . . ?
O2 Zn1 N5 90.2(16) . 3_566 ?
O2 Zn1 N8 150.9(4) . . ?
O1 Zn1 O2 91.1(4) 3_566 . ?
O1 Zn1 N4 77.0(5) 3_566 3_566 ?
O1 Zn1 N7 105.5(4) 3_566 . ?
O1 Zn1 N5 150.9(18) 3_566 3_566 ?
O1 Zn1 N8 92.8(3) 3_566 . ?
N7 Zn1 N4 176.4(5) . 3_566 ?
N7 Zn1 N5 102.9(19) . 3_566 ?
N7 Zn1 N8 76.1(4) . . ?
N5 Zn1 N4 75.0(19) 3_566 3_566 ?
N8 Zn1 N4 101.3(4) . 3_566 ?
N8 Zn1 N5 100.0(16) . 3_566 ?
O3 Cl1 O5 116.1(11) . . ?
O3 Cl1 O4 105.9(10) . . ?
O4 Cl1 O5 106.2(10) . . ?
O13 Cl1 O5 107.2(10) . . ?
O13 Cl1 O3 118.4(11) . . ?
O13 Cl1 O4 101.2(10) . . ?
C39 O2 Zn1 116.8(9) . . ?
N3 N4 Zn1 112.0(9) . 4_656 ?
C33 N4 Zn1 114.4(13) . 4_656 ?
C33 N4 N3 132.8(16) . . ?
C32 O1 Zn1 113.9(9) . 4_656 ?
O2 C39 N6 115.0(13) . . ?
O2 C39 C24 120.8(13) . . ?
C24 C39 N6 124.1(15) . . ?
N1 C19 C18 122.0(15) . . ?
N1 C19 C14 123.1(19) . . ?
C18 C19 C14 114.9(19) . . ?
C19 N1 C3 123.2(12) . . ?
C19 N1 C11 120.5(12) . . ?
C3 N1 C11 116.2(11) . . ?
N4 N3 H3 123.7 . . ?
N4 N3 C32 112.6(14) . . ?
C32 N3 H3 123.7 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.7(17) . . ?
C17 C18 H18 119.6 . . ?
C18 C17 H17 117.7 . . ?
C16 C17 C18 125(2) . . ?
C16 C17 H17 117.7 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.4(16) . . ?
C14 C15 H15 120.3 . . ?
O1 C32 N3 123.5(15) . . ?
O1 C32 C21 118.2(14) . . ?
N3 C32 C21 118.3(16) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
N1 C3 C2 120.3(10) . . ?
N1 C3 C4 119.4(10) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 C20 125.0(19) . . ?
C15 C16 C20 115.1(14) . . ?
N4 C33 H33 119.3 . . ?
N4 C33 C34 121.4(17) . . ?
C34 C33 H33 119.3 . . ?
N6 N7 Zn1 115.9(9) . . ?
N6 N7 C40 126.2(14) . . ?
C40 N7 Zn1 117.8(11) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 N1 117.8(10) . . ?
C10 C11 C12 120.0 . . ?
C12 C11 N1 122.1(10) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C12 C7 H7 120.0 . . ?
C12 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
N7 N6 C39 117.3(13) . . ?
C19 C14 C15 119.4(18) . . ?
C19 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C33 C34 C35 122.6(10) . . ?
C33 C34 N5 117.4(10) . . ?
N5 C34 C35 120.0 . . ?
C34 N5 Zn1 111.0(6) . 4_656 ?
C38 N5 Zn1 129.0(6) . 4_656 ?
C38 N5 C34 120.0 . . ?
N5 C38 H38 120.0 . . ?
N5 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C16 C20 H20 106.8 . . ?
C21 C20 C16 106.9(8) . . ?
C21 C20 H20 106.8 . . ?
C21 C20 C24 120.0 . . ?
C24 C20 C16 108.8(8) . . ?
C24 C20 H20 106.8 . . ?
C20 C21 C32 123.1(9) . . ?
C20 C21 C22 120.0 . . ?
C22 C21 C32 116.7(9) . . ?
C21 C22 H22 120.0 . . ?
N2 C22 C21 120.0 . . ?
N2 C22 H22 120.0 . . ?
C22 N2 C23 120.0 . . ?
C22 N2 C25 116.1(9) . . ?
C23 N2 C25 123.8(9) . . ?
N2 C23 H23 120.0 . . ?
C24 C23 N2 120.0 . . ?
C24 C23 H23 120.0 . . ?
C39 C24 C20 122.1(10) . . ?
C39 C24 C23 116.5(9) . . ?
C23 C24 C20 120.0 . . ?
N7 C40 H40 122.0 . . ?
N7 C40 C41 116.0(14) . . ?
C41 C40 H40 122.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 121.8(13) . . ?
C31 C26 C25 118.0(13) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C41 C40 123.1(9) . . ?
C42 C41 N8 120.0 . . ?
N8 C41 C40 116.8(9) . . ?
C41 N8 Zn1 113.1(5) . . ?
C45 N8 Zn1 126.8(5) . . ?
C45 N8 C41 120.0 . . ?
N8 C45 H45 120.0 . . ?
N8 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C43 C46 C45 120.0 . . ?
C43 C46 H46 120.0 . . ?
C42 C43 H43 120.0 . . ?
C46 C43 C42 120.0 . . ?
C46 C43 H43 120.0 . . ?
N2 C25 C26 114.5(14) . . ?
N2 C25 H25 122.8 . . ?
C26 C25 H25 122.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C39 N6 -1.0(16) . . . . ?
Zn1 O2 C39 C24 174.9(10) . . . . ?
Zn1 N4 N3 C32 10.7(14) 4_656 . . . ?
Zn1 N4 C33 C34 -10.4(18) 4_656 . . . ?
Zn1 O1 C32 N3 -2.2(19) 4_656 . . . ?
Zn1 O1 C32 C21 177.5(9) 4_656 . . . ?
Zn1 N7 N6 C39 1.1(15) . . . . ?
Zn1 N7 C40 C41 4.6(15) . . . . ?
Zn1 N5 C38 C37 -178.0(6) 4_656 . . . ?
Zn1 N8 C45 C46 -175.8(6) . . . . ?
O2 C39 N6 N7 -0.1(19) . . . . ?
O2 C39 C24 C20 11.5(18) . . . . ?
O2 C39 C24 C23 -155.2(11) . . . . ?
N4 N3 C32 O1 -6(2) . . . . ?
N4 N3 C32 C21 174.2(11) . . . . ?
N4 C33 C34 C35 -170.9(11) . . . . ?
N4 C33 C34 N5 7.1(18) . . . . ?
O1 C32 C21 C20 -25.0(18) . . . . ?
O1 C32 C21 C22 149.3(12) . . . . ?
C19 N1 C3 C2 -136.4(12) . . . . ?
C19 N1 C3 C4 37.3(15) . . . . ?
C19 N1 C11 C10 47.2(14) . . . . ?
C19 N1 C11 C12 -136.4(11) . . . . ?
C19 C18 C17 C16 -10(2) . . . . ?
N1 C19 C18 C17 179.1(13) . . . . ?
N1 C19 C14 C15 -172.1(13) . . . . ?
N1 C3 C4 C5 -173.7(9) . . . . ?
N1 C11 C12 C7 -176.3(10) . . . . ?
N3 N4 C33 C34 -179.0(12) . . . . ?
N3 C32 C21 C20 154.6(10) . . . . ?
N3 C32 C21 C22 -31.0(17) . . . . ?
C18 C19 N1 C3 32(2) . . . . ?
C18 C19 N1 C11 -144.6(15) . . . . ?
C18 C19 C14 C15 7(2) . . . . ?
C18 C17 C16 C15 11(3) . . . . ?
C18 C17 C16 C20 -171.4(13) . . . . ?
C17 C16 C20 C21 96.2(15) . . . . ?
C17 C16 C20 C24 -132.9(14) . . . . ?
C15 C16 C20 C21 -86.5(14) . . . . ?
C15 C16 C20 C24 44.4(15) . . . . ?
C32 C21 C22 N2 -174.5(12) . . . . ?
C1 C2 C3 N1 173.6(9) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 N1 C11 C10 -129.3(9) . . . . ?
C3 N1 C11 C12 47.1(13) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C16 C15 C14 C19 -6(2) . . . . ?
C16 C20 C21 C32 -61.6(13) . . . . ?
C16 C20 C21 C22 124.3(10) . . . . ?
C16 C20 C24 C39 70.4(13) . . . . ?
C16 C20 C24 C23 -123.4(10) . . . . ?
C33 N4 N3 C32 179.5(15) . . . . ?
C33 C34 N5 Zn1 0.2(10) . . . 4_656 ?
C33 C34 N5 C38 -178.1(11) . . . . ?
N7 C40 C41 C42 -179.4(8) . . . . ?
N7 C40 C41 N8 -2.5(14) . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C11 N1 C3 C2 40.0(12) . . . . ?
C11 N1 C3 C4 -146.3(8) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C12 C7 C8 0.0 . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C9 C10 C11 N1 176.5(10) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
N6 C39 C24 C20 -173.0(11) . . . . ?
N6 C39 C24 C23 20.3(18) . . . . ?
N6 N7 C40 C41 -173.9(11) . . . . ?
C14 C19 N1 C3 -149.4(13) . . . . ?
C14 C19 N1 C11 34(2) . . . . ?
C14 C19 C18 C17 0(2) . . . . ?
C14 C15 C16 C17 -3(2) . . . . ?
C14 C15 C16 C20 179.1(11) . . . . ?
C35 C34 N5 Zn1 178.3(5) . . . 4_656 ?
C35 C34 N5 C38 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C34 N5 C38 C37 0.0 . . . . ?
N5 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C36 C35 C34 C33 178.0(11) . . . . ?
C36 C35 C34 N5 0.0 . . . . ?
C20 C21 C22 N2 0.0 . . . . ?
C21 C20 C24 C39 -166.3(13) . . . . ?
C21 C20 C24 C23 0.0 . . . . ?
C21 C22 N2 C23 0.0 . . . . ?
C21 C22 N2 C25 -177.7(13) . . . . ?
C22 N2 C23 C24 0.0 . . . . ?
C22 N2 C25 C26 79.8(15) . . . . ?
N2 C23 C24 C39 167.0(12) . . . . ?
N2 C23 C24 C20 0.0 . . . . ?
C23 N2 C25 C26 -97.8(14) . . . . ?
C24 C39 N6 N7 -175.8(12) . . . . ?
C24 C20 C21 C32 174.1(13) . . . . ?
C24 C20 C21 C22 0.0 . . . . ?
C40 N7 N6 C39 179.6(13) . . . . ?
C40 C41 N8 Zn1 -0.6(9) . . . . ?
C40 C41 N8 C45 -176.9(10) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C27 C26 C25 N2 -114.9(12) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C31 C26 C25 N2 59.9(15) . . . . ?
C42 C41 N8 Zn1 176.3(5) . . . . ?
C42 C41 N8 C45 0.0 . . . . ?
C41 C42 C43 C46 0.0 . . . . ?
C41 N8 C45 C46 0.0 . . . . ?
N8 C45 C46 C43 0.0 . . . . ?
C45 C46 C43 C42 0.0 . . . . ?
C43 C42 C41 C40 176.7(10) . . . . ?
C43 C42 C41 N8 0.0 . . . . ?
C25 N2 C23 C24 177.5(14) . . . . ?
C25 C26 C27 C28 174.8(11) . . . . ?
C25 C26 C31 C30 -175.0(11) . . . . ?

_smtbx_masks_special_details     ?
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 -0.631 -0.072 -0.988 5244.8 446.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.86(4)
2 0.14(4)

