# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_Zn-5Cl-8hq
_database_code_depnum_ccdc_archive 'CCDC 2383653'
loop_
_audit_author_name
_audit_author_address
'Jeanette Krause'
;University of Cincinnati, Chemistry Department
United States of America
;
_audit_update_record             
;
2024-09-12 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C72 H40 Cl8 N8 O8 Zn4, 3.5(C4 H8 O), 0.5(C5 H10 O)'
_chemical_formula_sum            'C88.50 H73 Cl8 N8 O12 Zn4'
_chemical_formula_weight         1985.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1480(9)
_cell_length_b                   13.4176(11)
_cell_length_c                   14.5317(12)
_cell_angle_alpha                89.2213(16)
_cell_angle_beta                 81.6740(16)
_cell_angle_gamma                72.4901(15)
_cell_volume                     2050.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.38

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    1.487
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   
'SADABS 2016/2 (L.Krause, et al. J. Appl. Cryst. (2015), 48, 3-10)'
_exptl_absorpt_special_details   ?

_exptl_special_details           
; 
 loop, paratone 
 Crystals obtained from an NMR sample in C6D6.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40243
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.417
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8403
_reflns_number_gt                6799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3 v2018.1.0 (Bruker, 2018)'
_computing_cell_refinement       'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT v8.38A (Bruker, 2016)'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  
'SHELXL-2017/1 (Sheldrick, 2017, G.M. Sheldrick (2015) Acta Cryst., C71, 3-8)'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'

_refine_special_details          
;
Crystallizes as a THF solvate with a small amount of m-THF impurity.
Disordered atom occupancies were refined and then rounded.
Anisotropic displacement parameter restraints were applied to the
disordered atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+1.6497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8403
_refine_ls_number_parameters     605
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58113(2) 0.57533(2) 0.44912(2) 0.02101(7) Uani 1 1 d . . . . .
Zn2 Zn 0.58986(3) 0.63682(2) 0.23221(2) 0.02436(7) Uani 1 1 d . . . . .
Cl2 Cl 0.67271(8) 0.07612(6) 0.17127(5) 0.04939(19) Uani 1 1 d . . . . .
Cl4 Cl 1.23000(6) 0.31758(5) 0.32570(5) 0.03828(16) Uani 1 1 d . . . . .
Cl6 Cl 0.73647(7) 0.25276(6) -0.10833(6) 0.0545(2) Uani 1 1 d . . . . .
Cl8 Cl 0.10604(7) 1.08834(5) 0.37660(5) 0.04558(18) Uani 1 1 d . . . . .
O1 O 0.53881(15) 0.43761(12) 0.42973(10) 0.0243(3) Uani 1 1 d . . . . .
O2 O 0.70457(14) 0.58859(12) 0.32936(10) 0.0237(3) Uani 1 1 d . . . . .
O4 O 0.71971(15) 0.61973(13) 0.11634(11) 0.0280(4) Uani 1 1 d . . . . .
O5 O 0.45492(14) 0.65733(12) 0.35321(10) 0.0236(3) Uani 1 1 d . . . . .
N1 N 0.44439(17) 0.28224(14) 0.47705(12) 0.0218(4) Uani 1 1 d . . . . .
N2 N 0.76600(18) 0.48613(14) 0.48119(12) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.54160(18) 0.52394(16) 0.16242(13) 0.0265(4) Uani 1 1 d . . . . .
N4 N 0.49344(18) 0.79185(15) 0.22216(13) 0.0247(4) Uani 1 1 d . . . . .
C1 C 0.5800(2) 0.35443(17) 0.37355(15) 0.0213(5) Uani 1 1 d . . . . .
C2 C 0.6715(2) 0.34033(18) 0.29628(16) 0.0249(5) Uani 1 1 d . . . . .
H2A H 0.715155 0.390964 0.283479 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7015(2) 0.25255(19) 0.23599(17) 0.0295(5) Uani 1 1 d . . . . .
H3A H 0.762925 0.245997 0.181962 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6440(2) 0.17682(19) 0.25391(17) 0.0301(5) Uani 1 1 d . . . . .
C5 C 0.5569(2) 0.18085(18) 0.33634(16) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.5260(2) 0.27052(17) 0.39573(15) 0.0209(4) Uani 1 1 d . . . . .
C7 C 0.4998(2) 0.10270(19) 0.36540(18) 0.0332(6) Uani 1 1 d . . . . .
H7A H 0.517488 0.041094 0.327879 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4191(2) 0.11587(19) 0.44739(18) 0.0327(6) Uani 1 1 d . . . . .
H8A H 0.380308 0.063655 0.467284 0.039 Uiso 1 1 calc R U . . .
C9 C 0.3940(2) 0.20723(18) 0.50216(16) 0.0267(5) Uani 1 1 d . . . . .
H9A H 0.338522 0.215237 0.559544 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8253(2) 0.53015(17) 0.32576(15) 0.0216(5) Uani 1 1 d . . . . .
C12 C 0.9178(2) 0.51956(19) 0.24965(16) 0.0256(5) Uani 1 1 d . . . . .
H12A H 0.897339 0.556937 0.195190 0.031 Uiso 1 1 calc R U . . .
C13 C 1.0423(2) 0.45409(19) 0.25158(16) 0.0273(5) Uani 1 1 d . . . . .
H13A H 1.104818 0.448245 0.198395 0.033 Uiso 1 1 calc R U . . .
C14 C 1.0749(2) 0.39887(18) 0.32819(16) 0.0257(5) Uani 1 1 d . . . . .
C15 C 0.9853(2) 0.40710(17) 0.40955(15) 0.0225(5) Uani 1 1 d . . . . .
C16 C 0.8601(2) 0.47383(17) 0.40718(15) 0.0207(4) Uani 1 1 d . . . . .
C17 C 1.0098(2) 0.35432(18) 0.49312(16) 0.0273(5) Uani 1 1 d . . . . .
H17A H 1.092346 0.308974 0.498074 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9143(2) 0.3690(2) 0.56637(17) 0.0307(5) Uani 1 1 d . . . . .
H18A H 0.930057 0.334754 0.622993 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7925(2) 0.43506(19) 0.55766(16) 0.0281(5) Uani 1 1 d . . . . .
H19A H 0.726451 0.443402 0.608849 0.034 Uiso 1 1 calc R U . . .
C21 C 0.7278(2) 0.53706(18) 0.06648(15) 0.0255(5) Uani 1 1 d . . . . .
C22 C 0.8242(2) 0.4946(2) -0.00671(17) 0.0320(6) Uani 1 1 d . . . . .
H22A H 0.890612 0.525467 -0.021641 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8256(2) 0.4074(2) -0.05893(18) 0.0363(6) Uani 1 1 d . . . . .
H23A H 0.892798 0.380625 -0.108759 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7328(2) 0.3598(2) -0.04004(18) 0.0345(6) Uani 1 1 d . . . . .
C25 C 0.6314(2) 0.39688(19) 0.03450(17) 0.0293(5) Uani 1 1 d . . . . .
C26 C 0.6321(2) 0.48405(18) 0.08759(15) 0.0254(5) Uani 1 1 d . . . . .
C27 C 0.5306(2) 0.3543(2) 0.05959(18) 0.0337(6) Uani 1 1 d . . . . .
H27A H 0.525644 0.296491 0.024976 0.040 Uiso 1 1 calc R U . . .
C28 C 0.4401(2) 0.3965(2) 0.13379(18) 0.0348(6) Uani 1 1 d . . . . .
H28A H 0.371528 0.368597 0.151020 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4491(2) 0.4814(2) 0.18439(17) 0.0329(6) Uani 1 1 d . . . . .
H29A H 0.386178 0.509492 0.236533 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3781(2) 0.75451(17) 0.36286(15) 0.0223(5) Uani 1 1 d . . . . .
C32 C 0.2818(2) 0.79183(18) 0.43671(16) 0.0246(5) Uani 1 1 d . . . . .
H32A H 0.270546 0.746781 0.486030 0.030 Uiso 1 1 calc R U . . .
C33 C 0.2003(2) 0.89467(19) 0.44040(17) 0.0278(5) Uani 1 1 d . . . . .
H33A H 0.134668 0.917651 0.491901 0.033 Uiso 1 1 calc R U . . .
C34 C 0.2134(2) 0.96240(18) 0.37156(18) 0.0294(5) Uani 1 1 d . . . . .
C35 C 0.3116(2) 0.93156(19) 0.29504(17) 0.0276(5) Uani 1 1 d . . . . .
C36 C 0.3942(2) 0.82769(18) 0.29236(15) 0.0226(5) Uani 1 1 d . . . . .
C37 C 0.3343(3) 0.9949(2) 0.21979(19) 0.0354(6) Uani 1 1 d . . . . .
H37A H 0.280172 1.064487 0.217839 0.043 Uiso 1 1 calc R U . . .
C38 C 0.4335(3) 0.9565(2) 0.15009(19) 0.0375(6) Uani 1 1 d . . . . .
H38A H 0.448600 0.998973 0.099572 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5129(2) 0.8538(2) 0.15381(17) 0.0309(5) Uani 1 1 d . . . . .
H39A H 0.582803 0.827912 0.105739 0.037 Uiso 1 1 calc R U . . .
O6 O 0.2322(4) 1.1127(3) 0.0209(3) 0.0568(10) Uani 0.75 1 d D U P A 1
C40 C 0.1371(5) 1.0597(4) 0.0391(5) 0.0528(11) Uani 0.75 1 d D U P A 1
H40A H 0.158837 1.007225 0.087330 0.063 Uiso 0.75 1 calc R U P A 1
H40B H 0.131462 1.023470 -0.018308 0.063 Uiso 0.75 1 calc R U P A 1
C41 C 0.0135(5) 1.1409(4) 0.0718(4) 0.0579(11) Uani 0.75 1 d D U P A 1
H41A H -0.038701 1.159194 0.020937 0.069 Uiso 0.75 1 calc R U P A 1
H41B H -0.035079 1.115472 0.124535 0.069 Uiso 0.75 1 calc R U P A 1
C42 C 0.0476(8) 1.2311(5) 0.1011(5) 0.0633(12) Uani 0.75 1 d D U P A 1
H42A H 0.045706 1.232511 0.169396 0.076 Uiso 0.75 1 calc R U P A 1
H42B H -0.012997 1.296677 0.083784 0.076 Uiso 0.75 1 calc R U P A 1
C43 C 0.1787(5) 1.2201(4) 0.0526(6) 0.0595(11) Uani 0.75 1 d D U P A 1
H43A H 0.175513 1.267018 -0.000795 0.071 Uiso 0.75 1 calc R U P A 1
H43B H 0.230474 1.238116 0.095787 0.071 Uiso 0.75 1 calc R U P A 1
O6B O 0.2406(14) 1.1386(11) 0.0387(11) 0.0556(16) Uani 0.25 1 d D U P B 2
C40B C 0.1580(18) 1.0762(13) 0.0262(15) 0.0553(16) Uani 0.25 1 d D U P B 2
H40C H 0.200513 1.001113 0.034643 0.066 Uiso 0.25 1 calc R U P B 2
H40D H 0.131401 1.085122 -0.036233 0.066 Uiso 0.25 1 calc R U P B 2
C41B C 0.0442(14) 1.1196(12) 0.1026(11) 0.0558(16) Uani 0.25 1 d D U P B 2
H41C H -0.035285 1.117040 0.081405 0.067 Uiso 0.25 1 calc R U P B 2
H41D H 0.055856 1.078369 0.159430 0.067 Uiso 0.25 1 calc R U P B 2
C42B C 0.039(2) 1.2268(15) 0.1213(16) 0.0577(16) Uani 0.25 1 d D U P B 2
H42C H 0.046794 1.237632 0.187123 0.069 Uiso 0.25 1 calc R U P B 2
H42D H -0.041890 1.276089 0.107332 0.069 Uiso 0.25 1 calc R U P B 2
C43B C 0.1489(17) 1.2413(12) 0.0581(18) 0.0582(16) Uani 0.25 1 d D U P B 2
H43C H 0.188035 1.285726 0.091082 0.070 Uiso 0.25 1 calc R U P B 2
C44B C 0.1203(9) 1.2869(8) -0.0282(7) 0.029(2) Uani 0.25 1 d . . P B 2
H44D H 0.138197 1.354110 -0.032388 0.043 Uiso 0.25 1 calc R U P B 2
H44E H 0.030272 1.297906 -0.032170 0.043 Uiso 0.25 1 calc R U P B 2
H44F H 0.172913 1.239954 -0.079575 0.043 Uiso 0.25 1 calc R U P B 2
O7A O 0.1651(4) 0.1662(4) 0.6364(3) 0.0667(11) Uani 0.7 1 d . U P C 1
O7B O 0.2258(11) 0.1180(9) 0.6623(7) 0.076(2) Uani 0.3 1 d . U P C 2
C45 C 0.1136(4) 0.0818(3) 0.6480(2) 0.0657(10) Uani 1 1 d . . . . .
H45A H 0.182317 0.014548 0.645712 0.079 Uiso 0.7 1 calc R U P C 1
H45B H 0.062023 0.080132 0.598304 0.079 Uiso 0.7 1 calc R U P C 1
H45C H 0.067113 0.123062 0.600104 0.079 Uiso 0.3 1 calc R U P C 2
H45D H 0.141489 0.006849 0.628795 0.079 Uiso 0.3 1 calc R U P C 2
C46 C 0.0326(4) 0.0999(3) 0.7408(2) 0.0671(10) Uani 1 1 d . . . . .
H46A H 0.050578 0.035543 0.777231 0.080 Uiso 1 1 calc R U . . .
H46B H -0.058806 0.123374 0.734354 0.080 Uiso 1 1 calc R U . . .
C47 C 0.0696(4) 0.1836(4) 0.7855(3) 0.0814(13) Uani 1 1 d . . . . .
H47A H 0.003689 0.252057 0.784193 0.098 Uiso 1 1 calc R U . . .
H47B H 0.080457 0.167472 0.851010 0.098 Uiso 1 1 calc R U . . .
C48 C 0.1886(3) 0.1857(3) 0.7316(3) 0.0598(9) Uani 1 1 d . . . . .
H48A H 0.261676 0.130034 0.749593 0.072 Uiso 0.7 1 calc R U P C 1
H48B H 0.203097 0.254481 0.737675 0.072 Uiso 0.7 1 calc R U P C 1
H48C H 0.178671 0.256659 0.707421 0.072 Uiso 0.3 1 calc R U P C 2
H48D H 0.254936 0.171071 0.772786 0.072 Uiso 0.3 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0721(15) . ?
Zn1 O1 2.0897(15) 2_666 ?
Zn1 O2 2.0975(15) . ?
Zn1 N1 2.1271(19) 2_666 ?
Zn1 N2 2.1624(19) . ?
Zn1 O5 2.1742(15) . ?
Zn2 O2 2.0117(15) . ?
Zn2 O4 2.0220(15) . ?
Zn2 N4 2.0483(19) . ?
Zn2 N3 2.074(2) . ?
Zn2 O5 2.1044(15) . ?
Cl2 C4 1.744(2) . ?
Cl4 C14 1.740(2) . ?
Cl6 C24 1.744(3) . ?
Cl8 C34 1.748(2) . ?
O1 C1 1.316(3) . ?
O2 C11 1.332(3) . ?
O4 C21 1.306(3) . ?
O5 C31 1.324(3) . ?
N1 C9 1.316(3) . ?
N1 C6 1.363(3) . ?
N2 C19 1.321(3) . ?
N2 C16 1.363(3) . ?
N3 C29 1.321(3) . ?
N3 C26 1.364(3) . ?
N4 C39 1.322(3) . ?
N4 C36 1.364(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.441(3) . ?
C2 C3 1.404(3) . ?
C3 C4 1.360(4) . ?
C4 C5 1.419(3) . ?
C5 C7 1.413(3) . ?
C5 C6 1.415(3) . ?
C7 C8 1.363(4) . ?
C8 C9 1.404(3) . ?
C11 C12 1.376(3) . ?
C11 C16 1.433(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.361(3) . ?
C14 C15 1.415(3) . ?
C15 C17 1.417(3) . ?
C15 C16 1.419(3) . ?
C17 C18 1.363(3) . ?
C18 C19 1.402(4) . ?
C21 C22 1.388(3) . ?
C21 C26 1.447(3) . ?
C22 C23 1.398(4) . ?
C23 C24 1.366(4) . ?
C24 C25 1.421(3) . ?
C25 C27 1.409(4) . ?
C25 C26 1.412(3) . ?
C27 C28 1.363(4) . ?
C28 C29 1.400(4) . ?
C31 C32 1.383(3) . ?
C31 C36 1.439(3) . ?
C32 C33 1.402(3) . ?
C33 C34 1.364(3) . ?
C34 C35 1.412(3) . ?
C35 C37 1.416(3) . ?
C35 C36 1.418(3) . ?
C37 C38 1.364(4) . ?
C38 C39 1.401(4) . ?
O6 C43 1.436(6) . ?
O6 C40 1.438(6) . ?
C40 C41 1.494(6) . ?
C41 C42 1.458(7) . ?
C42 C43 1.493(7) . ?
O6B C40B 1.448(15) . ?
O6B C43B 1.450(14) . ?
C40B C41B 1.531(15) . ?
C41B C42B 1.449(15) . ?
C42B C43B 1.482(15) . ?
C43B C44B 1.42(3) . ?
O7A C45 1.414(5) . ?
O7A C48 1.486(5) . ?
O7B C48 1.301(11) . ?
O7B C45 1.512(12) . ?
C45 C46 1.488(5) . ?
C46 C47 1.494(5) . ?
C47 C48 1.448(5) . ?

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
O1 Zn1 O1 75.09(6) . 2_666 ?
O1 Zn1 O2 105.65(6) . . ?
O1 Zn1 O2 178.71(6) 2_666 . ?
O1 Zn1 N1 152.47(6) . 2_666 ?
O1 Zn1 N1 77.71(6) 2_666 2_666 ?
O2 Zn1 N1 101.63(7) . 2_666 ?
O1 Zn1 N2 89.89(7) . . ?
O1 Zn1 N2 102.11(7) 2_666 . ?
O2 Zn1 N2 76.87(6) . . ?
N1 Zn1 N2 99.90(7) 2_666 . ?
O1 Zn1 O5 92.13(6) . . ?
O1 Zn1 O5 105.21(6) 2_666 . ?
O2 Zn1 O5 75.88(6) . . ?
N1 Zn1 O5 90.95(6) 2_666 . ?
N2 Zn1 O5 152.19(6) . . ?
O2 Zn2 O4 100.67(6) . . ?
O2 Zn2 N4 121.01(7) . . ?
O4 Zn2 N4 98.64(7) . . ?
O2 Zn2 N3 117.64(7) . . ?
O4 Zn2 N3 81.64(7) . . ?
N4 Zn2 N3 120.04(8) . . ?
O2 Zn2 O5 79.28(6) . . ?
O4 Zn2 O5 178.96(6) . . ?
N4 Zn2 O5 80.53(7) . . ?
N3 Zn2 O5 99.31(7) . . ?
C1 O1 Zn1 138.46(14) . . ?
C1 O1 Zn1 115.47(13) . 2_666 ?
Zn1 O1 Zn1 104.91(6) . 2_666 ?
C11 O2 Zn2 133.41(14) . . ?
C11 O2 Zn1 115.89(13) . . ?
Zn2 O2 Zn1 104.18(7) . . ?
C21 O4 Zn2 111.54(14) . . ?
C31 O5 Zn2 111.40(13) . . ?
C31 O5 Zn1 126.98(13) . . ?
Zn2 O5 Zn1 98.54(6) . . ?
C9 N1 C6 119.14(19) . . ?
C9 N1 Zn1 127.81(16) . 2_666 ?
C6 N1 Zn1 113.03(14) . 2_666 ?
C19 N2 C16 119.0(2) . . ?
C19 N2 Zn1 127.67(16) . . ?
C16 N2 Zn1 112.84(14) . . ?
C29 N3 C26 119.0(2) . . ?
C29 N3 Zn2 130.67(17) . . ?
C26 N3 Zn2 109.92(15) . . ?
C39 N4 C36 120.0(2) . . ?
C39 N4 Zn2 126.97(17) . . ?
C36 N4 Zn2 112.84(14) . . ?
O1 C1 C2 125.5(2) . . ?
O1 C1 C6 117.11(19) . . ?
C2 C1 C6 117.4(2) . . ?
C1 C2 C3 121.3(2) . . ?
C4 C3 C2 120.9(2) . . ?
C3 C4 C5 121.3(2) . . ?
C3 C4 Cl2 119.09(19) . . ?
C5 C4 Cl2 119.57(19) . . ?
C7 C5 C6 116.9(2) . . ?
C7 C5 C4 125.9(2) . . ?
C6 C5 C4 117.1(2) . . ?
N1 C6 C5 122.1(2) . . ?
N1 C6 C1 116.25(19) . . ?
C5 C6 C1 121.6(2) . . ?
C8 C7 C5 119.9(2) . . ?
C7 C8 C9 119.4(2) . . ?
N1 C9 C8 122.5(2) . . ?
O2 C11 C12 124.8(2) . . ?
O2 C11 C16 117.14(19) . . ?
C12 C11 C16 118.1(2) . . ?
C11 C12 C13 120.7(2) . . ?
C14 C13 C12 121.3(2) . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 Cl4 119.14(18) . . ?
C15 C14 Cl4 119.73(18) . . ?
C14 C15 C17 125.6(2) . . ?
C14 C15 C16 117.2(2) . . ?
C17 C15 C16 117.2(2) . . ?
N2 C16 C15 122.0(2) . . ?
N2 C16 C11 116.47(19) . . ?
C15 C16 C11 121.5(2) . . ?
C18 C17 C15 119.6(2) . . ?
C17 C18 C19 119.6(2) . . ?
N2 C19 C18 122.7(2) . . ?
O4 C21 C22 124.3(2) . . ?
O4 C21 C26 119.3(2) . . ?
C22 C21 C26 116.4(2) . . ?
C21 C22 C23 121.4(2) . . ?
C24 C23 C22 121.6(2) . . ?
C23 C24 C25 120.9(2) . . ?
C23 C24 Cl6 120.1(2) . . ?
C25 C24 Cl6 119.0(2) . . ?
C27 C25 C26 117.5(2) . . ?
C27 C25 C24 125.6(2) . . ?
C26 C25 C24 117.0(2) . . ?
N3 C26 C25 121.8(2) . . ?
N3 C26 C21 115.6(2) . . ?
C25 C26 C21 122.6(2) . . ?
C28 C27 C25 119.7(2) . . ?
C27 C28 C29 119.5(2) . . ?
N3 C29 C28 122.5(2) . . ?
O5 C31 C32 124.6(2) . . ?
O5 C31 C36 118.67(19) . . ?
C32 C31 C36 116.8(2) . . ?
C31 C32 C33 121.5(2) . . ?
C34 C33 C32 121.3(2) . . ?
C33 C34 C35 120.8(2) . . ?
C33 C34 Cl8 119.88(19) . . ?
C35 C34 Cl8 119.28(19) . . ?
C34 C35 C37 125.8(2) . . ?
C34 C35 C36 117.4(2) . . ?
C37 C35 C36 116.8(2) . . ?
N4 C36 C35 121.4(2) . . ?
N4 C36 C31 116.5(2) . . ?
C35 C36 C31 122.1(2) . . ?
C38 C37 C35 120.4(2) . . ?
C37 C38 C39 119.3(2) . . ?
N4 C39 C38 122.0(2) . . ?
C43 O6 C40 109.7(4) . . ?
O6 C40 C41 107.1(4) . . ?
C42 C41 C40 105.3(5) . . ?
C41 C42 C43 106.9(5) . . ?
O6 C43 C42 106.4(4) . . ?
C40B O6B C43B 101.1(13) . . ?
O6B C40B C41B 103.2(12) . . ?
C42B C41B C40B 106.2(12) . . ?
C41B C42B C43B 104.1(12) . . ?
C44B C43B O6B 108.2(16) . . ?
C44B C43B C42B 115.1(19) . . ?
O6B C43B C42B 107.0(14) . . ?
C45 O7A C48 103.2(3) . . ?
C48 O7B C45 107.6(7) . . ?
O7A C45 C46 106.0(3) . . ?
C46 C45 O7B 104.0(4) . . ?
C45 C46 C47 103.5(3) . . ?
C48 C47 C46 105.8(3) . . ?
O7B C48 C47 112.5(5) . . ?
C47 C48 O7A 100.4(3) . . ?

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 O1 C1 C2 -6.1(4) . . . . ?
Zn1 O1 C1 C2 -171.48(18) 2_666 . . . ?
Zn1 O1 C1 C6 172.91(15) . . . . ?
Zn1 O1 C1 C6 7.5(2) 2_666 . . . ?
O1 C1 C2 C3 -174.5(2) . . . . ?
C6 C1 C2 C3 6.5(3) . . . . ?
C1 C2 C3 C4 -2.2(4) . . . . ?
C2 C3 C4 C5 -3.4(4) . . . . ?
C2 C3 C4 Cl2 173.69(19) . . . . ?
C3 C4 C5 C7 -174.6(2) . . . . ?
Cl2 C4 C5 C7 8.3(4) . . . . ?
C3 C4 C5 C6 4.3(4) . . . . ?
Cl2 C4 C5 C6 -172.83(17) . . . . ?
C9 N1 C6 C5 1.1(3) . . . . ?
Zn1 N1 C6 C5 179.52(17) 2_666 . . . ?
C9 N1 C6 C1 -178.6(2) . . . . ?
Zn1 N1 C6 C1 -0.1(2) 2_666 . . . ?
C7 C5 C6 N1 -0.4(3) . . . . ?
C4 C5 C6 N1 -179.4(2) . . . . ?
C7 C5 C6 C1 179.2(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
O1 C1 C6 N1 -4.9(3) . . . . ?
C2 C1 C6 N1 174.18(19) . . . . ?
O1 C1 C6 C5 175.4(2) . . . . ?
C2 C1 C6 C5 -5.5(3) . . . . ?
C6 C5 C7 C8 -0.1(4) . . . . ?
C4 C5 C7 C8 178.8(2) . . . . ?
C5 C7 C8 C9 -0.1(4) . . . . ?
C6 N1 C9 C8 -1.3(3) . . . . ?
Zn1 N1 C9 C8 -179.44(17) 2_666 . . . ?
C7 C8 C9 N1 0.8(4) . . . . ?
Zn2 O2 C11 C12 26.6(3) . . . . ?
Zn1 O2 C11 C12 173.08(18) . . . . ?
Zn2 O2 C11 C16 -152.89(15) . . . . ?
Zn1 O2 C11 C16 -6.4(2) . . . . ?
O2 C11 C12 C13 -178.5(2) . . . . ?
C16 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 Cl4 179.04(18) . . . . ?
C13 C14 C15 C17 -179.1(2) . . . . ?
Cl4 C14 C15 C17 0.5(3) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
Cl4 C14 C15 C16 -179.44(17) . . . . ?
C19 N2 C16 C15 0.6(3) . . . . ?
Zn1 N2 C16 C15 -171.93(16) . . . . ?
C19 N2 C16 C11 179.2(2) . . . . ?
Zn1 N2 C16 C11 6.7(2) . . . . ?
C14 C15 C16 N2 179.0(2) . . . . ?
C17 C15 C16 N2 -1.0(3) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C17 C15 C16 C11 -179.5(2) . . . . ?
O2 C11 C16 N2 -0.5(3) . . . . ?
C12 C11 C16 N2 -180.0(2) . . . . ?
O2 C11 C16 C15 178.19(19) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C14 C15 C17 C18 -179.7(2) . . . . ?
C16 C15 C17 C18 0.2(3) . . . . ?
C15 C17 C18 C19 0.9(4) . . . . ?
C16 N2 C19 C18 0.6(3) . . . . ?
Zn1 N2 C19 C18 171.84(18) . . . . ?
C17 C18 C19 N2 -1.3(4) . . . . ?
Zn2 O4 C21 C22 -167.38(19) . . . . ?
Zn2 O4 C21 C26 12.2(2) . . . . ?
O4 C21 C22 C23 -178.3(2) . . . . ?
C26 C21 C22 C23 2.1(3) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C22 C23 C24 Cl6 178.8(2) . . . . ?
C23 C24 C25 C27 179.5(3) . . . . ?
Cl6 C24 C25 C27 0.1(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
Cl6 C24 C25 C26 -179.71(18) . . . . ?
C29 N3 C26 C25 -1.7(3) . . . . ?
Zn2 N3 C26 C25 171.98(17) . . . . ?
C29 N3 C26 C21 178.2(2) . . . . ?
Zn2 N3 C26 C21 -8.2(2) . . . . ?
C27 C25 C26 N3 2.2(3) . . . . ?
C24 C25 C26 N3 -178.0(2) . . . . ?
C27 C25 C26 C21 -177.6(2) . . . . ?
C24 C25 C26 C21 2.2(3) . . . . ?
O4 C21 C26 N3 -2.5(3) . . . . ?
C22 C21 C26 N3 177.0(2) . . . . ?
O4 C21 C26 C25 177.3(2) . . . . ?
C22 C21 C26 C25 -3.1(3) . . . . ?
C26 C25 C27 C28 -1.2(4) . . . . ?
C24 C25 C27 C28 179.0(2) . . . . ?
C25 C27 C28 C29 -0.3(4) . . . . ?
C26 N3 C29 C28 0.1(4) . . . . ?
Zn2 N3 C29 C28 -172.09(18) . . . . ?
C27 C28 C29 N3 1.0(4) . . . . ?
Zn2 O5 C31 C32 -178.52(18) . . . . ?
Zn1 O5 C31 C32 -58.9(3) . . . . ?
Zn2 O5 C31 C36 1.5(2) . . . . ?
Zn1 O5 C31 C36 121.12(18) . . . . ?
O5 C31 C32 C33 -177.2(2) . . . . ?
C36 C31 C32 C33 2.8(3) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C32 C33 C34 Cl8 177.52(19) . . . . ?
C33 C34 C35 C37 180.0(2) . . . . ?
Cl8 C34 C35 C37 1.1(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
Cl8 C34 C35 C36 -178.15(18) . . . . ?
C39 N4 C36 C35 -1.2(3) . . . . ?
Zn2 N4 C36 C35 -176.59(17) . . . . ?
C39 N4 C36 C31 178.6(2) . . . . ?
Zn2 N4 C36 C31 3.2(2) . . . . ?
C34 C35 C36 N4 -178.5(2) . . . . ?
C37 C35 C36 N4 2.2(3) . . . . ?
C34 C35 C36 C31 1.7(3) . . . . ?
C37 C35 C36 C31 -177.6(2) . . . . ?
O5 C31 C36 N4 -3.2(3) . . . . ?
C32 C31 C36 N4 176.79(19) . . . . ?
O5 C31 C36 C35 176.6(2) . . . . ?
C32 C31 C36 C35 -3.4(3) . . . . ?
C34 C35 C37 C38 179.3(2) . . . . ?
C36 C35 C37 C38 -1.5(4) . . . . ?
C35 C37 C38 C39 -0.1(4) . . . . ?
C36 N4 C39 C38 -0.6(4) . . . . ?
Zn2 N4 C39 C38 174.14(19) . . . . ?
C37 C38 C39 N4 1.2(4) . . . . ?
C43 O6 C40 C41 7.8(7) . . . . ?
O6 C40 C41 C42 -18.5(7) . . . . ?
C40 C41 C42 C43 21.9(8) . . . . ?
C40 O6 C43 C42 5.8(8) . . . . ?
C41 C42 C43 O6 -17.5(9) . . . . ?
C43B O6B C40B C41B -40(2) . . . . ?
O6B C40B C41B C42B 26(2) . . . . ?
C40B C41B C42B C43B -1(3) . . . . ?
C40B O6B C43B C44B -83.1(17) . . . . ?
C40B O6B C43B C42B 41(2) . . . . ?
C41B C42B C43B C44B 95.5(19) . . . . ?
C41B C42B C43B O6B -25(3) . . . . ?
C48 O7A C45 C46 36.7(4) . . . . ?
C48 O7B C45 C46 -24.9(8) . . . . ?
O7A C45 C46 C47 -13.0(5) . . . . ?
O7B C45 C46 C47 24.1(6) . . . . ?
C45 C46 C47 C48 -16.3(5) . . . . ?
C45 O7B C48 C47 15.0(9) . . . . ?
C46 C47 C48 O7B 0.9(7) . . . . ?
C46 C47 C48 O7A 37.7(4) . . . . ?
C45 O7A C48 C47 -46.2(4) . . . . ?

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.061



