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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2078396'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H38 Zn N6 O4, 2(Cl O4)'
_chemical_formula_sum            'C40 H38 Cl2 N6 O12 Zn'
_chemical_formula_weight         931.03

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'
Zn Zn 0.2839 1.4301 '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'

_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                   12.9401(8)
_cell_length_b                   13.1181(8)
_cell_length_c                   13.9436(6)
_cell_angle_alpha                68.923(5)
_cell_angle_beta                 80.861(4)
_cell_angle_gamma                66.577(6)
_cell_volume                     2026.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    4760
_cell_measurement_theta_min      3.5690
_cell_measurement_theta_max      26.0270

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_correction_T_min  0.90345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_reflns_number            14264
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7131
_reflns_number_gt                5905
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²+6.8840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     .
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7131
_refine_ls_number_parameters     587
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0775
_refine_ls_wR_factor_ref         0.2085
_refine_ls_wR_factor_gt          0.1990
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_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 0.78318(5) 0.23999(5) 0.21304(4) 0.0270(2) Uani 1 1 d . . . . .
N1A N 0.6373(4) 0.4114(3) 0.1339(3) 0.0275(9) Uani 1 1 d . . . . .
C2A C 0.6368(4) 0.5017(4) 0.0468(4) 0.0293(11) Uani 1 1 d . . . . .
C3A C 0.5450(4) 0.6063(5) 0.0221(4) 0.0322(11) Uani 1 1 d . . . . .
H3A H 0.546639 0.668729 -0.038945 0.039 Uiso 1 1 calc R U . . .
C4A C 0.4514(5) 0.6204(5) 0.0856(4) 0.0390(13) Uani 1 1 d . . . . .
H4A H 0.388825 0.692838 0.069621 0.047 Uiso 1 1 calc R U . . .
C5A C 0.4493(5) 0.5284(5) 0.1725(4) 0.0373(12) Uani 1 1 d . . . . .
H5A H 0.384729 0.535353 0.216670 0.045 Uiso 1 1 calc R U . . .
C6A C 0.5428(4) 0.4261(4) 0.1941(4) 0.0298(11) Uani 1 1 d . . . . .
C7A C 0.5456(4) 0.3234(4) 0.2870(4) 0.0308(11) Uani 1 1 d . . . . .
N8A N 0.6477(4) 0.2398(3) 0.3129(3) 0.0318(10) Uani 1 1 d . . . . .
C9A C 0.6590(5) 0.1462(5) 0.3988(4) 0.0333(12) Uani 1 1 d . . . . .
C10A C 0.5669(5) 0.1343(5) 0.4603(4) 0.0363(12) Uani 1 1 d . . . . .
H10A H 0.575651 0.067614 0.520258 0.044 Uiso 1 1 calc R U . . .
C11A C 0.4621(5) 0.2208(5) 0.4333(4) 0.0395(13) Uani 1 1 d . . . . .
C12A C 0.4496(5) 0.3172(5) 0.3463(4) 0.0352(12) Uani 1 1 d . . . . .
H12A H 0.377791 0.377547 0.327251 0.042 Uiso 1 1 calc R U . . .
C13A C 0.7769(4) 0.0608(4) 0.4208(4) 0.0291(11) Uani 1 1 d . . . . .
N14A N 0.8529(3) 0.0719(3) 0.3437(3) 0.0278(9) Uani 1 1 d . . . . .
C15A C 0.9588(4) -0.0101(4) 0.3575(4) 0.0302(11) Uani 1 1 d . . . . .
C16A C 0.9898(5) -0.1009(5) 0.4491(4) 0.0365(12) Uani 1 1 d . . . . .
H16A H 1.063928 -0.158748 0.456717 0.044 Uiso 1 1 calc R U . . .
C17A C 0.9127(5) -0.1076(5) 0.5300(4) 0.0371(13) Uani 1 1 d . . . . .
H17A H 0.934396 -0.168021 0.594293 0.045 Uiso 1 1 calc R U . . .
C18A C 0.8037(5) -0.0254(5) 0.5163(4) 0.0374(13) Uani 1 1 d . . . . .
H18A H 0.749137 -0.027916 0.570530 0.045 Uiso 1 1 calc R U . . .
C19A C 0.7371(4) 0.4862(5) -0.0232(4) 0.0367(12) Uani 1 1 d . . . . .
H19A H 0.801356 0.479243 0.010980 0.055 Uiso 1 1 calc R U . . .
H19B H 0.721016 0.554409 -0.086211 0.055 Uiso 1 1 calc R U . . .
H19C H 0.755049 0.414844 -0.040430 0.055 Uiso 1 1 calc R U . . .
C20A C 1.0419(5) -0.0003(5) 0.2702(4) 0.0412(13) Uani 1 1 d . . . . .
H20A H 1.007483 0.013155 0.206823 0.062 Uiso 1 1 calc R U . . .
H20B H 1.108533 -0.073210 0.284706 0.062 Uiso 1 1 calc R U . . .
H20C H 1.064152 0.065733 0.261769 0.062 Uiso 1 1 calc R U . . .
C21A C 0.3630(5) 0.2052(6) 0.5009(5) 0.0448(14) Uani 1 1 d . . . . .
O22A O 0.3680(4) 0.1144(4) 0.5658(4) 0.0701(15) Uani 1 1 d . . . . .
O23A O 0.2726(3) 0.3018(4) 0.4807(3) 0.0477(10) Uani 1 1 d . . . . .
C24A C 0.1749(5) 0.2972(6) 0.5478(5) 0.0478(15) Uani 1 1 d D . . . .
H24A H 0.166984 0.335469 0.599603 0.057 Uiso 0.451(16) 1 calc R U P A 1
H24B H 0.180560 0.214932 0.583730 0.057 Uiso 0.451(16) 1 calc R U P A 1
H24C H 0.154101 0.232507 0.547146 0.057 Uiso 0.549(16) 1 calc R U P A 2
H24D H 0.109945 0.371980 0.523328 0.057 Uiso 0.549(16) 1 calc R U P A 2
C25A C 0.0765(16) 0.364(3) 0.4747(18) 0.150 Uiso 0.451(16) 1 d D U P A 1
H25A H 0.006172 0.365625 0.513672 0.225 Uiso 0.451(16) 1 calc R U P A 1
H25B H 0.073249 0.444855 0.439578 0.225 Uiso 0.451(16) 1 calc R U P A 1
H25C H 0.086726 0.325192 0.423820 0.225 Uiso 0.451(16) 1 calc R U P A 1
C25D C 0.204(2) 0.277(2) 0.6563(9) 0.150 Uiso 0.549(16) 1 d D U P A 2
H25D H 0.138441 0.273676 0.702160 0.225 Uiso 0.549(16) 1 calc R U P A 2
H25E H 0.267618 0.202478 0.680299 0.225 Uiso 0.549(16) 1 calc R U P A 2
H25F H 0.223593 0.341535 0.656552 0.225 Uiso 0.549(16) 1 calc R U P A 2
N1B N 0.8639(4) 0.3384(4) 0.2638(4) 0.0445(12) Uani 1 1 d . . . . .
C2B C 0.8352(7) 0.3807(6) 0.3432(5) 0.062(2) Uani 1 1 d . . . . .
C3B C 0.9008(11) 0.4320(8) 0.3652(7) 0.107(4) Uani 1 1 d . . . . .
H3B H 0.881663 0.458481 0.423125 0.128 Uiso 1 1 calc R U . . .
C4B C 0.9900(12) 0.4446(11) 0.3063(8) 0.130(5) Uani 1 1 d . . . . .
H4B H 1.033724 0.480546 0.320960 0.156 Uiso 1 1 calc R U . . .
C5B C 1.0165(10) 0.4046(11) 0.2248(7) 0.118(5) Uani 1 1 d . . . . .
H5B H 1.079205 0.412812 0.181389 0.141 Uiso 1 1 calc R U . . .
C6B C 0.9518(7) 0.3515(7) 0.2048(5) 0.064(2) Uani 1 1 d . . . . .
C7B C 0.9787(5) 0.3067(7) 0.1179(5) 0.059(2) Uani 1 1 d . . . . .
N8B N 0.9129(4) 0.2521(4) 0.1090(3) 0.0389(11) Uani 1 1 d . . . . .
C9B C 0.9295(5) 0.2122(5) 0.0315(4) 0.0433(15) Uani 1 1 d . . . . .
C10B C 1.0163(5) 0.2209(6) -0.0411(5) 0.059(2) Uani 1 1 d . . . . .
H10B H 1.028278 0.189942 -0.095665 0.071 Uiso 1 1 calc R U . . .
C11B C 1.0840(6) 0.2753(8) -0.0318(6) 0.084(3) Uani 1 1 d . . . . .
C12B C 1.0646(6) 0.3199(9) 0.0468(6) 0.086(3) Uani 1 1 d . . . . .
H12B H 1.109467 0.359549 0.052738 0.103 Uiso 1 1 calc R U . . .
C13B C 0.8520(5) 0.1557(5) 0.0281(4) 0.0403(13) Uani 1 1 d . . . . .
N14B N 0.7771(4) 0.1458(4) 0.1079(3) 0.0340(10) Uani 1 1 d . . . . .
C15B C 0.7072(5) 0.0912(5) 0.1098(4) 0.0382(13) Uani 1 1 d . . . . .
C16B C 0.7078(6) 0.0515(5) 0.0290(5) 0.0481(15) Uani 1 1 d . . . . .
H16B H 0.656532 0.015504 0.030191 0.058 Uiso 1 1 calc R U . . .
C17B C 0.7826(7) 0.0646(6) -0.0522(5) 0.063(2) Uani 1 1 d . . . . .
H17B H 0.783368 0.037686 -0.107244 0.075 Uiso 1 1 calc R U . . .
C18B C 0.8563(7) 0.1167(6) -0.0531(5) 0.060(2) Uani 1 1 d . . . . .
H18B H 0.909015 0.125932 -0.108217 0.072 Uiso 1 1 calc R U . . .
C19B C 0.7358(7) 0.3671(7) 0.4110(6) 0.070(2) Uani 1 1 d . . . . .
H19D H 0.666525 0.415040 0.371661 0.106 Uiso 1 1 calc R U . . .
H19E H 0.732202 0.392915 0.469655 0.106 Uiso 1 1 calc R U . . .
H19F H 0.743820 0.284305 0.435995 0.106 Uiso 1 1 calc R U . . .
C20B C 0.6311(5) 0.0748(6) 0.1989(5) 0.0477(15) Uani 1 1 d . . . . .
H20D H 0.675299 0.028579 0.261586 0.071 Uiso 1 1 calc R U . . .
H20E H 0.586342 0.033267 0.190891 0.071 Uiso 1 1 calc R U . . .
H20F H 0.580672 0.151715 0.203930 0.071 Uiso 1 1 calc R U . . .
C21B C 1.1766(15) 0.3059(18) -0.0955(13) 0.055(5) Uani 0.5 1 d . . P B 1
O22B O 1.2097(9) 0.3915(11) -0.1045(7) 0.049(2) Uani 0.5 1 d . . P B 1
O23B O 1.228(2) 0.228(2) -0.135(2) 0.116(12) Uani 0.5 1 d . . P B 1
C24B C 1.3218(13) 0.2380(15) -0.2060(14) 0.092(7) Uani 0.5 1 d D . P B 1
H24E H 1.303255 0.320337 -0.252141 0.110 Uiso 0.5 1 calc R U P B 1
H24F H 1.337360 0.187220 -0.248748 0.110 Uiso 0.5 1 calc R U P B 1
C25B C 1.424(2) 0.200(4) -0.143(3) 0.174(7) Uiso 0.5 1 d D U P B 1
H25G H 1.490958 0.194038 -0.187933 0.262 Uiso 0.5 1 d R U P B 1
H25H H 1.435518 0.123784 -0.089106 0.262 Uiso 0.5 1 d R U P B 1
H25I H 1.411587 0.259499 -0.110804 0.262 Uiso 0.5 1 d R U P B 1
C21C C 1.1857(17) 0.2551(19) -0.1269(16) 0.041(5) Uani 0.5 1 d . . P B 2
O22C O 1.1996(13) 0.2056(14) -0.1817(11) 0.064(4) Uani 0.5 1 d . . P B 2
O23C O 1.2332(11) 0.3205(12) -0.1115(8) 0.052(3) Uani 0.5 1 d . . P B 2
C24C C 1.3339(11) 0.3168(14) -0.1804(11) 0.064(4) Uani 0.5 1 d D . P B 2
H24G H 1.354001 0.385485 -0.190848 0.077 Uiso 0.5 1 calc R U P B 2
H24H H 1.319595 0.316955 -0.248087 0.077 Uiso 0.5 1 calc R U P B 2
C25C C 1.428(3) 0.203(2) -0.126(3) 0.174(7) Uiso 0.5 1 d D U P B 2
H25J H 1.430565 0.185031 -0.051725 0.262 Uiso 0.5 1 d R U P B 2
H25K H 1.499626 0.207831 -0.158118 0.262 Uiso 0.5 1 d R U P B 2
H25L H 1.414397 0.141193 -0.139632 0.262 Uiso 0.5 1 d R U P B 2
Cl1C Cl 0.86217(17) 0.34773(16) 0.69263(12) 0.0573(5) Uani 1 1 d . . . . .
O1C O 0.8317(4) 0.3990(5) 0.7680(4) 0.0737(15) Uani 1 1 d . . . . .
O2C O 0.9697(5) 0.2459(5) 0.7229(4) 0.0836(17) Uani 1 1 d . . . . .
O3C O 0.8953(7) 0.4204(6) 0.5998(4) 0.107(2) Uani 1 1 d . . . . .
O4C O 0.7859(7) 0.3026(8) 0.6811(7) 0.133(3) Uani 1 1 d . . . . .
Cl1D Cl 0.67900(16) -0.12684(17) 0.79515(12) 0.0610(5) Uani 1 1 d . . . . .
O1D O 0.6120(4) -0.0552(6) 0.7087(4) 0.096(2) Uani 1 1 d . . . . .
O2D O 0.6661(6) -0.2316(6) 0.8376(7) 0.131(3) Uani 1 1 d . . . . .
O3D O 0.7884(6) -0.1413(10) 0.7669(6) 0.202(6) Uani 1 1 d . . . . .
O4D O 0.6400(16) -0.0754(13) 0.8706(8) 0.251(8) Uani 1 1 d . . . . .


_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 N8B 2.054(5) . ?
Zn1 N8A 2.059(5) . ?
Zn1 N14A 2.247(4) . ?
Zn1 N14B 2.258(4) . ?
Zn1 N1B 2.285(5) . ?
Zn1 N1A 2.311(4) . ?
N1A C6A 1.357(6) . ?
N1A C2A 1.357(6) . ?
C2A C3A 1.381(7) . ?
C2A C19A 1.485(7) . ?
C3A C4A 1.372(7) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.375(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.375(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.488(7) . ?
C7A N8A 1.340(7) . ?
C7A C12A 1.392(7) . ?
N8A C9A 1.348(6) . ?
C9A C10A 1.381(7) . ?
C9A C13A 1.489(7) . ?
C10A C11A 1.378(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.377(8) . ?
C11A C21A 1.504(8) . ?
C12A H12A 0.9500 . ?
C13A N14A 1.346(6) . ?
C13A C18A 1.388(7) . ?
N14A C15A 1.354(7) . ?
C15A C16A 1.379(7) . ?
C15A C20A 1.495(7) . ?
C16A C17A 1.384(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.385(8) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A O22A 1.193(7) . ?
C21A O23A 1.313(7) . ?
O23A C24A 1.457(6) . ?
C24A C25A 1.5198(11) . ?
C24A C25D 1.5198(10) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25D H25D 0.9800 . ?
C25D H25E 0.9800 . ?
C25D H25F 0.9800 . ?
N1B C6B 1.326(9) . ?
N1B C2B 1.349(9) . ?
C2B C3B 1.398(10) . ?
C2B C19B 1.502(11) . ?
C3B C4B 1.337(16) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.359(16) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.393(10) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.467(11) . ?
C7B N8B 1.354(8) . ?
C7B C12B 1.388(9) . ?
N8B C9B 1.317(8) . ?
C9B C10B 1.399(8) . ?
C9B C13B 1.479(9) . ?
C10B C11B 1.375(13) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.365(14) . ?
C11B C21B 1.475(18) . ?
C11B C21C 1.73(3) . ?
C12B H12B 0.9500 . ?
C13B N14B 1.359(7) . ?
C13B C18B 1.386(9) . ?
N14B C15B 1.351(7) . ?
C15B C16B 1.399(8) . ?
C15B C20B 1.466(8) . ?
C16B C17B 1.376(10) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.373(11) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B O23B 1.24(3) . ?
C21B O22B 1.31(3) . ?
O23B C24B 1.46(2) . ?
C24B C25B 1.5200(11) . ?
C24B H24E 0.9900 . ?
C24B H24F 0.9900 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C25B H25I 0.9800 . ?
C21C O22C 1.12(3) . ?
C21C O23C 1.32(2) . ?
O23C C24C 1.486(18) . ?
C24C C25C 1.5201(11) . ?
C24C H24G 0.9900 . ?
C24C H24H 0.9900 . ?
C25C H25J 0.9800 . ?
C25C H25K 0.9800 . ?
C25C H25L 0.9800 . ?
Cl1C O1C 1.370(5) . ?
Cl1C O4C 1.390(8) . ?
Cl1C O3C 1.425(6) . ?
Cl1C O2C 1.484(6) . ?
Cl1D O2D 1.354(6) . ?
Cl1D O3D 1.363(7) . ?
Cl1D O4D 1.373(10) . ?
Cl1D O1D 1.399(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
N8B Zn1 N8A 176.17(17) . . ?
N8B Zn1 N14A 107.13(16) . . ?
N8A Zn1 N14A 76.47(15) . . ?
N8B Zn1 N14B 75.57(19) . . ?
N8A Zn1 N14B 105.79(17) . . ?
N14A Zn1 N14B 93.06(15) . . ?
N8B Zn1 N1B 75.5(2) . . ?
N8A Zn1 N1B 103.14(18) . . ?
N14A Zn1 N1B 94.23(15) . . ?
N14B Zn1 N1B 151.07(19) . . ?
N8B Zn1 N1A 101.23(15) . . ?
N8A Zn1 N1A 75.16(15) . . ?
N14A Zn1 N1A 151.63(15) . . ?
N14B Zn1 N1A 94.35(15) . . ?
N1B Zn1 N1A 92.40(16) . . ?
C6A N1A C2A 117.6(4) . . ?
C6A N1A Zn1 111.3(3) . . ?
C2A N1A Zn1 130.5(3) . . ?
N1A C2A C3A 121.2(5) . . ?
N1A C2A C19A 118.8(5) . . ?
C3A C2A C19A 120.0(4) . . ?
C4A C3A C2A 120.2(5) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
C3A C4A C5A 119.2(5) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C6A C5A C4A 118.5(5) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
N1A C6A C5A 123.2(4) . . ?
N1A C6A C7A 115.8(4) . . ?
C5A C6A C7A 121.0(5) . . ?
N8A C7A C12A 122.0(5) . . ?
N8A C7A C6A 115.5(4) . . ?
C12A C7A C6A 122.4(5) . . ?
C7A N8A C9A 119.6(5) . . ?
C7A N8A Zn1 120.7(3) . . ?
C9A N8A Zn1 119.2(4) . . ?
N8A C9A C10A 121.2(5) . . ?
N8A C9A C13A 114.6(4) . . ?
C10A C9A C13A 124.2(5) . . ?
C11A C10A C9A 118.9(5) . . ?
C11A C10A H10A 120.5 . . ?
C9A C10A H10A 120.5 . . ?
C12A C11A C10A 120.5(5) . . ?
C12A C11A C21A 121.6(5) . . ?
C10A C11A C21A 117.9(5) . . ?
C11A C12A C7A 117.8(5) . . ?
C11A C12A H12A 121.1 . . ?
C7A C12A H12A 121.1 . . ?
N14A C13A C18A 123.1(5) . . ?
N14A C13A C9A 116.5(4) . . ?
C18A C13A C9A 120.3(5) . . ?
C13A N14A C15A 118.4(4) . . ?
C13A N14A Zn1 111.8(3) . . ?
C15A N14A Zn1 129.6(3) . . ?
N14A C15A C16A 121.3(5) . . ?
N14A C15A C20A 118.3(4) . . ?
C16A C15A C20A 120.4(5) . . ?
C15A C16A C17A 119.8(5) . . ?
C15A C16A H16A 120.1 . . ?
C17A C16A H16A 120.1 . . ?
C16A C17A C18A 119.4(5) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C17A C18A C13A 117.8(5) . . ?
C17A C18A H18A 121.1 . . ?
C13A C18A H18A 121.1 . . ?
C2A C19A H19A 109.5 . . ?
C2A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C2A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
O22A C21A O23A 124.7(6) . . ?
O22A C21A C11A 122.7(6) . . ?
O23A C21A C11A 112.6(5) . . ?
C21A O23A C24A 116.3(5) . . ?
O23A C24A C25A 103.7(12) . . ?
O23A C24A C25D 108.8(11) . . ?
O23A C24A H24A 111.0 . . ?
C25A C24A H24A 111.0 . . ?
O23A C24A H24B 111.0 . . ?
C25A C24A H24B 111.0 . . ?
H24A C24A H24B 109.0 . . ?
O23A C24A H24C 109.9 . . ?
C25D C24A H24C 109.9 . . ?
O23A C24A H24D 109.9 . . ?
C25D C24A H24D 109.9 . . ?
H24C C24A H24D 108.3 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C25D H25D 109.5 . . ?
C24A C25D H25E 109.5 . . ?
H25D C25D H25E 109.5 . . ?
C24A C25D H25F 109.5 . . ?
H25D C25D H25F 109.5 . . ?
H25E C25D H25F 109.5 . . ?
C6B N1B C2B 118.7(6) . . ?
C6B N1B Zn1 112.0(4) . . ?
C2B N1B Zn1 129.3(5) . . ?
N1B C2B C3B 120.2(9) . . ?
N1B C2B C19B 119.6(6) . . ?
C3B C2B C19B 120.1(8) . . ?
C4B C3B C2B 121.2(10) . . ?
C4B C3B H3B 119.4 . . ?
C2B C3B H3B 119.4 . . ?
C3B C4B C5B 118.3(8) . . ?
C3B C4B H4B 120.9 . . ?
C5B C4B H4B 120.9 . . ?
C4B C5B C6B 120.0(10) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N1B C6B C5B 121.6(8) . . ?
N1B C6B C7B 117.1(6) . . ?
C5B C6B C7B 121.3(8) . . ?
N8B C7B C12B 120.8(8) . . ?
N8B C7B C6B 116.0(5) . . ?
C12B C7B C6B 123.3(7) . . ?
C9B N8B C7B 119.8(5) . . ?
C9B N8B Zn1 120.7(4) . . ?
C7B N8B Zn1 119.4(5) . . ?
N8B C9B C10B 121.7(7) . . ?
N8B C9B C13B 115.5(5) . . ?
C10B C9B C13B 122.8(6) . . ?
C11B C10B C9B 118.6(8) . . ?
C11B C10B H10B 120.7 . . ?
C9B C10B H10B 120.7 . . ?
C12B C11B C10B 119.6(7) . . ?
C12B C11B C21B 106.9(14) . . ?
C10B C11B C21B 133.4(14) . . ?
C12B C11B C21C 136.4(9) . . ?
C10B C11B C21C 103.8(10) . . ?
C11B C12B C7B 119.4(8) . . ?
C11B C12B H12B 120.3 . . ?
C7B C12B H12B 120.3 . . ?
N14B C13B C18B 122.8(6) . . ?
N14B C13B C9B 116.2(5) . . ?
C18B C13B C9B 121.0(6) . . ?
C15B N14B C13B 118.3(5) . . ?
C15B N14B Zn1 130.0(4) . . ?
C13B N14B Zn1 111.6(4) . . ?
N14B C15B C16B 120.8(5) . . ?
N14B C15B C20B 118.0(5) . . ?
C16B C15B C20B 121.2(5) . . ?
C17B C16B C15B 120.0(6) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C18B C17B C16B 119.5(6) . . ?
C18B C17B H17B 120.3 . . ?
C16B C17B H17B 120.3 . . ?
C17B C18B C13B 118.5(6) . . ?
C17B C18B H18B 120.7 . . ?
C13B C18B H18B 120.7 . . ?
C2B C19B H19D 109.5 . . ?
C2B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C2B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O23B C21B O22B 123.7(18) . . ?
O23B C21B C11B 107(2) . . ?
O22B C21B C11B 129.0(18) . . ?
C21B O23B C24B 119(2) . . ?
O23B C24B C25B 108(2) . . ?
O23B C24B H24E 110.1 . . ?
C25B C24B H24E 110.1 . . ?
O23B C24B H24F 110.2 . . ?
C25B C24B H24F 110.2 . . ?
H24E C24B H24F 108.5 . . ?
C24B C25B H25G 109.3 . . ?
C24B C25B H25H 110.7 . . ?
H25G C25B H25H 109.5 . . ?
C24B C25B H25I 108.4 . . ?
H25G C25B H25I 109.5 . . ?
H25H C25B H25I 109.5 . . ?
O22C C21C O23C 136(2) . . ?
O22C C21C C11B 130.1(16) . . ?
O23C C21C C11B 94.2(16) . . ?
C21C O23C C24C 108.9(15) . . ?
O23C C24C C25C 106(2) . . ?
O23C C24C H24G 110.6 . . ?
C25C C24C H24G 110.6 . . ?
O23C C24C H24H 110.6 . . ?
C25C C24C H24H 110.6 . . ?
H24G C24C H24H 108.8 . . ?
C24C C25C H25J 115.0 . . ?
C24C C25C H25K 108.0 . . ?
H25J C25C H25K 109.5 . . ?
C24C C25C H25L 105.2 . . ?
H25J C25C H25L 109.5 . . ?
H25K C25C H25L 109.5 . . ?
O1C Cl1C O4C 113.7(5) . . ?
O1C Cl1C O3C 111.7(4) . . ?
O4C Cl1C O3C 115.2(5) . . ?
O1C Cl1C O2C 107.7(3) . . ?
O4C Cl1C O2C 106.0(5) . . ?
O3C Cl1C O2C 101.3(4) . . ?
O2D Cl1D O3D 111.4(6) . . ?
O2D Cl1D O4D 103.7(7) . . ?
O3D Cl1D O4D 113.2(9) . . ?
O2D Cl1D O1D 111.8(5) . . ?
O3D Cl1D O1D 108.4(3) . . ?
O4D Cl1D O1D 108.3(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
C6A N1A C2A C3A 2.2(7) . . . . ?
Zn1 N1A C2A C3A -168.0(4) . . . . ?
C6A N1A C2A C19A -177.2(5) . . . . ?
Zn1 N1A C2A C19A 12.5(7) . . . . ?
N1A C2A C3A C4A -0.5(8) . . . . ?
C19A C2A C3A C4A 178.9(5) . . . . ?
C2A C3A C4A C5A -1.4(8) . . . . ?
C3A C4A C5A C6A 1.6(9) . . . . ?
C2A N1A C6A C5A -2.0(7) . . . . ?
Zn1 N1A C6A C5A 170.0(4) . . . . ?
C2A N1A C6A C7A 178.0(4) . . . . ?
Zn1 N1A C6A C7A -9.9(5) . . . . ?
C4A C5A C6A N1A 0.1(8) . . . . ?
C4A C5A C6A C7A -179.9(5) . . . . ?
N1A C6A C7A N8A 14.5(7) . . . . ?
C5A C6A C7A N8A -165.4(5) . . . . ?
N1A C6A C7A C12A -168.6(5) . . . . ?
C5A C6A C7A C12A 11.4(8) . . . . ?
C12A C7A N8A C9A 0.0(8) . . . . ?
C6A C7A N8A C9A 176.8(5) . . . . ?
C12A C7A N8A Zn1 171.1(4) . . . . ?
C6A C7A N8A Zn1 -12.1(6) . . . . ?
C7A N8A C9A C10A 0.7(8) . . . . ?
Zn1 N8A C9A C10A -170.6(4) . . . . ?
C7A N8A C9A C13A -178.6(4) . . . . ?
Zn1 N8A C9A C13A 10.2(6) . . . . ?
N8A C9A C10A C11A -0.8(8) . . . . ?
C13A C9A C10A C11A 178.4(5) . . . . ?
C9A C10A C11A C12A 0.2(9) . . . . ?
C9A C10A C11A C21A 179.4(5) . . . . ?
C10A C11A C12A C7A 0.4(8) . . . . ?
C21A C11A C12A C7A -178.7(5) . . . . ?
N8A C7A C12A C11A -0.5(8) . . . . ?
C6A C7A C12A C11A -177.1(5) . . . . ?
N8A C9A C13A N14A -14.1(7) . . . . ?
C10A C9A C13A N14A 166.7(5) . . . . ?
N8A C9A C13A C18A 166.5(5) . . . . ?
C10A C9A C13A C18A -12.7(8) . . . . ?
C18A C13A N14A C15A 4.9(7) . . . . ?
C9A C13A N14A C15A -174.4(4) . . . . ?
C18A C13A N14A Zn1 -169.8(4) . . . . ?
C9A C13A N14A Zn1 10.8(5) . . . . ?
C13A N14A C15A C16A -2.0(7) . . . . ?
Zn1 N14A C15A C16A 171.6(4) . . . . ?
C13A N14A C15A C20A 177.6(5) . . . . ?
Zn1 N14A C15A C20A -8.7(7) . . . . ?
N14A C15A C16A C17A -1.7(8) . . . . ?
C20A C15A C16A C17A 178.7(5) . . . . ?
C15A C16A C17A C18A 2.6(8) . . . . ?
C16A C17A C18A C13A 0.0(8) . . . . ?
N14A C13A C18A C17A -3.9(8) . . . . ?
C9A C13A C18A C17A 175.4(5) . . . . ?
C12A C11A C21A O22A 166.7(6) . . . . ?
C10A C11A C21A O22A -12.4(10) . . . . ?
C12A C11A C21A O23A -13.9(8) . . . . ?
C10A C11A C21A O23A 167.0(5) . . . . ?
O22A C21A O23A C24A 4.0(10) . . . . ?
C11A C21A O23A C24A -175.5(5) . . . . ?
C21A O23A C24A C25A -139.6(14) . . . . ?
C21A O23A C24A C25D 63.6(13) . . . . ?
C6B N1B C2B C3B -3.1(10) . . . . ?
Zn1 N1B C2B C3B 175.8(6) . . . . ?
C6B N1B C2B C19B 179.9(6) . . . . ?
Zn1 N1B C2B C19B -1.2(9) . . . . ?
N1B C2B C3B C4B 2.7(14) . . . . ?
C19B C2B C3B C4B 179.7(9) . . . . ?
C2B C3B C4B C5B -0.9(17) . . . . ?
C3B C4B C5B C6B -0.4(17) . . . . ?
C2B N1B C6B C5B 1.9(11) . . . . ?
Zn1 N1B C6B C5B -177.2(7) . . . . ?
C2B N1B C6B C7B -178.7(6) . . . . ?
Zn1 N1B C6B C7B 2.3(7) . . . . ?
C4B C5B C6B N1B -0.1(15) . . . . ?
C4B C5B C6B C7B -179.6(9) . . . . ?
N1B C6B C7B N8B -2.4(9) . . . . ?
C5B C6B C7B N8B 177.1(7) . . . . ?
N1B C6B C7B C12B 176.6(6) . . . . ?
C5B C6B C7B C12B -4.0(11) . . . . ?
C12B C7B N8B C9B -0.8(9) . . . . ?
C6B C7B N8B C9B 178.1(5) . . . . ?
C12B C7B N8B Zn1 -177.8(5) . . . . ?
C6B C7B N8B Zn1 1.2(7) . . . . ?
C7B N8B C9B C10B 2.2(8) . . . . ?
Zn1 N8B C9B C10B 179.1(4) . . . . ?
C7B N8B C9B C13B -179.1(5) . . . . ?
Zn1 N8B C9B C13B -2.2(6) . . . . ?
N8B C9B C10B C11B -1.5(9) . . . . ?
C13B C9B C10B C11B 179.8(6) . . . . ?
C9B C10B C11B C12B -0.5(10) . . . . ?
C9B C10B C11B C21B -175.8(10) . . . . ?
C9B C10B C11B C21C 174.6(7) . . . . ?
C10B C11B C12B C7B 1.8(11) . . . . ?
C21B C11B C12B C7B 178.2(8) . . . . ?
C21C C11B C12B C7B -171.2(11) . . . . ?
N8B C7B C12B C11B -1.2(10) . . . . ?
C6B C7B C12B C11B 179.9(7) . . . . ?
N8B C9B C13B N14B -3.5(7) . . . . ?
C10B C9B C13B N14B 175.3(5) . . . . ?
N8B C9B C13B C18B 175.9(5) . . . . ?
C10B C9B C13B C18B -5.3(8) . . . . ?
C18B C13B N14B C15B 2.8(8) . . . . ?
C9B C13B N14B C15B -177.8(5) . . . . ?
C18B C13B N14B Zn1 -172.8(5) . . . . ?
C9B C13B N14B Zn1 6.6(6) . . . . ?
C13B N14B C15B C16B -3.4(8) . . . . ?
Zn1 N14B C15B C16B 171.3(4) . . . . ?
C13B N14B C15B C20B 176.6(5) . . . . ?
Zn1 N14B C15B C20B -8.7(7) . . . . ?
N14B C15B C16B C17B 2.0(9) . . . . ?
C20B C15B C16B C17B -177.9(6) . . . . ?
C15B C16B C17B C18B 0.0(10) . . . . ?
C16B C17B C18B C13B -0.5(10) . . . . ?
N14B C13B C18B C17B -0.9(9) . . . . ?
C9B C13B C18B C17B 179.8(6) . . . . ?
C12B C11B C21B O23B 150(2) . . . . ?
C10B C11B C21B O23B -34(2) . . . . ?
C12B C11B C21B O22B -23.4(19) . . . . ?
C10B C11B C21B O22B 152.3(15) . . . . ?
O22B C21B O23B C24B -8(4) . . . . ?
C11B C21B O23B C24B 177(2) . . . . ?
C21B O23B C24B C25B 79(4) . . . . ?
C12B C11B C21C O22C 170.4(16) . . . . ?
C10B C11B C21C O22C -3(2) . . . . ?
C12B C11B C21C O23C -11.6(18) . . . . ?
C10B C11B C21C O23C 174.7(9) . . . . ?
O22C C21C O23C C24C -6(3) . . . . ?
C11B C21C O23C C24C 176.6(10) . . . . ?
C21C O23C C24C C25C -82(2) . . . . ?

_refine_diff_density_max         1.476
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.112


