# Supplementary Information (SI) 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_exp921_twinmodel_20211208_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2195797'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;Birla Institute of Technology and Science Pilani, Hyderabad Campus
India
;
_audit_update_record             
;
2024-07-20 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 Cl4 N12 O14 Zn2, 4(C3 H7 N O)'
_chemical_formula_sum            'C88 H80 Cl4 N16 O18 Zn2'
_chemical_formula_weight         1922.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H40 Cl2 N8 O9 Zn'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2400(3)
_cell_length_b                   11.9521(2)
_cell_length_c                   21.5421(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                90
_cell_volume                     4393.59(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      78.6660
_cell_measurement_theta_min      4.1310
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15886
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.676
_diffrn_reflns_theta_min         4.147
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00 -55.00   0.50   10.00    --    0.00 -37.00-150.00   60
  2  ω    -65.00  14.00   0.50   10.00    --    0.00 -37.00 -90.00  158
  3  ω     -8.00  18.00   0.50   10.00    --    0.00 -37.00-150.00   52
  4  ω    -89.00 -50.00   0.50   10.00    --    0.00 -37.00-180.00   78
  5  ω    -23.00  28.00   0.50   10.00    --    0.00 -77.00-150.00  102
  6  ω    108.00 134.00   0.50   40.00    --  107.20 -77.00  90.00   52
  7  ω     18.00  58.00   0.50   40.00    --  107.20 -77.00  90.00   80
  8  ω     18.00 132.00   0.50   40.00    --  107.20 -61.00-150.00  228
  9  ω     54.00 106.00   0.50   40.00    --  107.20 -82.00 150.00  104
 10  ω    169.00 196.00   0.50   40.00    --  107.20  61.00 120.00   54
 11  ω     18.00 126.00   0.50   40.00    --  107.20 -30.00   0.00  216
 12  ω    100.00 144.00   0.50   40.00    --  107.20  61.00 120.00   88
 13  ω     34.00 134.00   0.50   40.00    --  107.20 -77.00-150.00  200
 14  ω    151.00 180.00   0.50   40.00    --  107.20  30.00-120.00   58
 15  ω     18.00 148.00   0.50   40.00    --  107.20   0.00-120.00  260
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0870654000
_diffrn_orient_matrix_UB_12      -0.0198621000
_diffrn_orient_matrix_UB_13      0.0053864000
_diffrn_orient_matrix_UB_21      0.0210312000
_diffrn_orient_matrix_UB_22      -0.0144948000
_diffrn_orient_matrix_UB_23      0.0714750000
_diffrn_orient_matrix_UB_31      -0.0112828000
_diffrn_orient_matrix_UB_32      0.1265491000
_diffrn_orient_matrix_UB_33      0.0090363000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11452
_reflns_number_total             11452
_reflns_special_details          
;
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         11452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      0.987
_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)+(0.1061P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7433(8)
 0.2567(8)
2. 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
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C2(H2A), C4(H4), C6(H6), C10(H10), C12(H12), C13(H13),
  C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35),
  C37(H37), C38(H38), C39(H39), C42(H42)
3.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.32964(3) 0.06741(4) 0.51488(2) 0.02427(13) Uani 1 1 d . . . . .
Cl1 Cl 0.37197(14) -0.61806(10) 0.61361(9) 0.1062(8) Uani 1 1 d . . . . .
Cl2 Cl 0.54971(6) 0.15728(9) 0.18630(5) 0.0438(2) Uani 1 1 d . . . . .
O1 O 0.08814(18) 0.5505(2) 0.49596(16) 0.0439(8) Uani 1 1 d . . . . .
O2 O 0.34534(17) 0.6910(2) 0.30732(14) 0.0390(7) Uani 1 1 d . . . . .
O3 O 0.02474(17) 0.9305(2) 0.41973(19) 0.0509(9) Uani 1 1 d . . . . .
O4 O 0.34968(18) -0.0958(2) 0.49978(13) 0.0352(6) Uani 1 1 d . . . . .
O5 O 0.27104(18) -0.0812(2) 0.57096(15) 0.0422(7) Uani 1 1 d . . . . .
O6 O 0.39043(16) 0.1258(2) 0.45052(12) 0.0334(6) Uani 1 1 d . . . . .
O7 O 0.28403(16) 0.0918(2) 0.38141(14) 0.0339(6) Uani 1 1 d . . . . .
N1 N 0.19382(18) 0.4561(2) 0.47151(14) 0.0257(6) Uani 1 1 d . . . . .
H1 H 0.235239 0.462194 0.452126 0.031 Uiso 1 1 calc R U . . .
N2 N 0.38318(17) 0.8318(2) 0.37739(14) 0.0264(6) Uani 1 1 d . . . . .
H2 H 0.366523 0.875313 0.405709 0.032 Uiso 1 1 calc R U . . .
N3 N 0.12355(17) 1.0433(2) 0.39819(14) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.173669 1.044412 0.394312 0.031 Uiso 1 1 calc R U . . .
N4 N 0.23747(17) 0.1693(2) 0.52059(13) 0.0245(6) Uani 1 1 d . . . . .
N5 N 0.59146(17) 0.8975(2) 0.40688(13) 0.0248(6) Uani 1 1 d . . . . .
N6 N 0.0863(2) 1.3337(3) 0.34997(16) 0.0416(8) Uani 1 1 d . . . . .
C1 C 0.1703(2) 0.6484(3) 0.43590(16) 0.0242(7) Uani 1 1 d . . . . .
C2 C 0.2366(2) 0.6506(3) 0.40510(16) 0.0242(7) Uani 1 1 d . . . . .
H2A H 0.266592 0.584546 0.402408 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2585(2) 0.7495(3) 0.37854(16) 0.0235(7) Uani 1 1 d . . . . .
C4 C 0.2138(2) 0.8458(3) 0.38116(17) 0.0256(7) Uani 1 1 d . . . . .
H4 H 0.229814 0.913825 0.364009 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1455(2) 0.8427(3) 0.40891(16) 0.0249(7) Uani 1 1 d . . . . .
C6 C 0.1249(2) 0.7441(3) 0.43655(16) 0.0249(7) Uani 1 1 d . . . . .
H6 H 0.079021 0.742236 0.456238 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1461(2) 0.5474(3) 0.47007(17) 0.0263(7) Uani 1 1 d . . . . .
C8 C 0.3324(2) 0.7531(3) 0.34956(17) 0.0256(7) Uani 1 1 d . . . . .
C9 C 0.0921(2) 0.9422(3) 0.40987(18) 0.0281(7) Uani 1 1 d . . . . .
C10 C 0.2400(2) 0.2716(3) 0.49515(16) 0.0245(7) Uani 1 1 d . . . . .
H10 H 0.281829 0.289220 0.472466 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1834(2) 0.3530(3) 0.50091(15) 0.0234(6) Uani 1 1 d . . . . .
C12 C 0.1221(2) 0.3275(3) 0.53348(17) 0.0280(7) Uani 1 1 d . . . . .
H12 H 0.082557 0.381068 0.538100 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1201(2) 0.2205(3) 0.55936(18) 0.0292(7) Uani 1 1 d . . . . .
H13 H 0.078646 0.200457 0.581876 0.035 Uiso 1 1 calc R U . . .
C14 C 0.1777(2) 0.1443(3) 0.55246(16) 0.0269(7) Uani 1 1 d . . . . .
H14 H 0.175449 0.072084 0.570536 0.032 Uiso 1 1 calc R U . . .
C15 C 0.51640(19) 0.8783(3) 0.41419(16) 0.0234(6) Uani 1 1 d . . . . .
H15 H 0.501546 0.884880 0.454837 0.028 Uiso 1 1 calc R U . . .
C16 C 0.4602(2) 0.8492(3) 0.36448(16) 0.0244(7) Uani 1 1 d . . . . .
C17 C 0.4817(2) 0.8407(3) 0.30453(16) 0.0287(7) Uani 1 1 d . . . . .
H17 H 0.444246 0.822072 0.269328 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5592(2) 0.8603(3) 0.29796(17) 0.0295(7) Uani 1 1 d . . . . .
H18 H 0.575795 0.854482 0.257883 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6122(2) 0.8883(3) 0.34956(17) 0.0266(7) Uani 1 1 d . . . . .
H19 H 0.665223 0.901409 0.344328 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1157(3) 1.2296(3) 0.35848(18) 0.0349(8) Uani 1 1 d . . . . .
H20 H 0.161547 1.211909 0.340673 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0832(2) 1.1466(3) 0.39173(16) 0.0270(7) Uani 1 1 d . . . . .
C22 C 0.0154(2) 1.1697(3) 0.41702(19) 0.0355(8) Uani 1 1 d . . . . .
H22 H -0.008456 1.114702 0.439952 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0166(3) 1.2766(4) 0.4076(2) 0.0423(10) Uani 1 1 d . . . . .
H23 H -0.063202 1.295826 0.423869 0.051 Uiso 1 1 calc R U . . .
C24 C 0.0205(3) 1.3544(4) 0.37422(19) 0.0437(10) Uani 1 1 d . . . . .
H24 H -0.002155 1.426772 0.368212 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3128(2) -0.1394(3) 0.54182(17) 0.0297(8) Uani 1 1 d . . . . .
C26 C 0.3248(2) -0.2611(3) 0.55602(17) 0.0295(8) Uani 1 1 d . . . . .
C27 C 0.3817(3) -0.3213(4) 0.5311(2) 0.0406(10) Uani 1 1 d . . . . .
H27 H 0.411575 -0.286477 0.502666 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3949(3) -0.4326(4) 0.5477(2) 0.0543(14) Uani 1 1 d . . . . .
H28 H 0.432977 -0.474973 0.530127 0.065 Uiso 1 1 calc R U . . .
C29 C 0.3525(4) -0.4807(4) 0.5896(2) 0.0593(15) Uani 1 1 d . . . . .
C30 C 0.2938(4) -0.4236(4) 0.6135(2) 0.0584(15) Uani 1 1 d . . . . .
H30 H 0.263065 -0.459698 0.640781 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2807(3) -0.3121(4) 0.5967(2) 0.0436(10) Uani 1 1 d . . . . .
H31 H 0.241229 -0.270935 0.613279 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3543(2) 0.1157(3) 0.39393(17) 0.0252(7) Uani 1 1 d . . . . .
C33 C 0.4035(2) 0.1319(3) 0.34293(16) 0.0241(7) Uani 1 1 d . . . . .
C34 C 0.4829(2) 0.1539(3) 0.35594(17) 0.0293(7) Uani 1 1 d . . . . .
H34 H 0.506479 0.162825 0.398261 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5285(2) 0.1630(3) 0.30834(17) 0.0312(8) Uani 1 1 d . . . . .
H35 H 0.582941 0.178879 0.317652 0.037 Uiso 1 1 calc R U . . .
C36 C 0.4937(2) 0.1486(3) 0.24698(17) 0.0298(7) Uani 1 1 d . . . . .
C37 C 0.4144(2) 0.1267(4) 0.23285(18) 0.0370(9) Uani 1 1 d . . . . .
H37 H 0.391213 0.116167 0.190543 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3693(2) 0.1201(3) 0.28064(17) 0.0318(8) Uani 1 1 d . . . . .
H38 H 0.314485 0.107460 0.271057 0.038 Uiso 1 1 calc R U . . .
O8 O 0.34385(19) 0.4221(2) 0.41800(15) 0.0427(7) Uani 1 1 d . . . . .
N7 N 0.3652(3) 0.4244(3) 0.31678(17) 0.0448(9) Uani 1 1 d . . . . .
C39 C 0.3869(2) 0.4322(3) 0.37740(19) 0.0357(8) Uani 1 1 d . . . . .
H39 H 0.440719 0.446851 0.391295 0.043 Uiso 1 1 calc R U . . .
C40 C 0.4186(5) 0.4458(5) 0.2722(3) 0.075(2) Uani 1 1 d . . . . .
H40A H 0.401110 0.511997 0.247258 0.112 Uiso 1 1 calc R U . . .
H40B H 0.419473 0.380990 0.244460 0.112 Uiso 1 1 calc R U . . .
H40C H 0.471285 0.458836 0.294738 0.112 Uiso 1 1 calc R U . . .
C41 C 0.2845(4) 0.4020(5) 0.2913(3) 0.0747(19) Uani 1 1 d . . . . .
H41A H 0.281335 0.331040 0.268268 0.112 Uiso 1 1 calc R U . . .
H41B H 0.264521 0.462614 0.262846 0.112 Uiso 1 1 calc R U . . .
H41C H 0.252896 0.397005 0.325622 0.112 Uiso 1 1 calc R U . . .
O9 O 0.2291(3) 0.6538(4) 0.7473(3) 0.0920(16) Uani 1 1 d . . . . .
N8 N 0.3056(3) 0.5028(4) 0.7777(2) 0.0630(12) Uani 1 1 d . . . . .
C42 C 0.2927(4) 0.6129(5) 0.7692(3) 0.0673(17) Uani 1 1 d . . . . .
H42 H 0.335381 0.662432 0.780905 0.081 Uiso 1 1 calc R U . . .
C43 C 0.2405(4) 0.4270(5) 0.7617(3) 0.0716(17) Uani 1 1 d . . . . .
H43A H 0.197343 0.466455 0.736319 0.107 Uiso 1 1 calc R U . . .
H43B H 0.222955 0.399355 0.800240 0.107 Uiso 1 1 calc R U . . .
H43C H 0.257158 0.363771 0.737844 0.107 Uiso 1 1 calc R U . . .
C44 C 0.3768(6) 0.4545(11) 0.8054(5) 0.145(5) Uani 1 1 d . . . . .
H44A H 0.371382 0.427941 0.847641 0.218 Uiso 1 1 calc R U . . .
H44B H 0.418593 0.510653 0.808141 0.218 Uiso 1 1 calc R U . . .
H44C H 0.389958 0.391420 0.779817 0.218 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 O4 2.015(3) . ?
Zn1 O5 2.446(3) . ?
Zn1 O6 1.980(3) . ?
Zn1 N4 2.020(3) . ?
Zn1 N5 2.053(3) 3_666 ?
Cl1 C29 1.739(5) . ?
Cl2 C36 1.736(4) . ?
O1 C7 1.212(4) . ?
O2 C8 1.219(4) . ?
O3 C9 1.218(5) . ?
O4 C25 1.289(5) . ?
O5 C25 1.234(5) . ?
O6 C32 1.293(4) . ?
O7 C32 1.236(4) . ?
N1 H1 0.8800 . ?
N1 C7 1.365(4) . ?
N1 C11 1.408(4) . ?
N2 H2 0.8800 . ?
N2 C8 1.365(4) . ?
N2 C16 1.410(4) . ?
N3 H3 0.8800 . ?
N3 C9 1.363(4) . ?
N3 C21 1.415(4) . ?
N4 C10 1.344(4) . ?
N4 C14 1.351(4) . ?
N5 C15 1.345(4) . ?
N5 C19 1.338(4) . ?
N6 C20 1.346(5) . ?
N6 C24 1.337(6) . ?
C1 C2 1.402(5) . ?
C1 C6 1.387(5) . ?
C1 C7 1.503(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.389(4) . ?
C3 C4 1.390(5) . ?
C3 C8 1.496(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 C6 1.389(5) . ?
C5 C9 1.506(5) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 C17 1.397(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.388(5) . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.495(5) . ?
C26 C27 1.385(6) . ?
C26 C31 1.381(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.365(8) . ?
C29 C30 1.379(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.493(5) . ?
C33 C34 1.383(5) . ?
C33 C38 1.394(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 C37 1.383(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(5) . ?
C38 H38 0.9500 . ?
O8 C39 1.231(5) . ?
N7 C39 1.309(5) . ?
N7 C40 1.443(6) . ?
N7 C41 1.446(7) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O9 C42 1.231(8) . ?
N8 C42 1.343(8) . ?
N8 C43 1.444(8) . ?
N8 C44 1.411(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
O4 Zn1 O5 57.94(10) . . ?
O4 Zn1 N4 138.40(12) . . ?
O4 Zn1 N5 102.80(11) . 3_666 ?
O6 Zn1 O4 96.21(11) . . ?
O6 Zn1 O5 154.00(11) . . ?
O6 Zn1 N4 109.24(11) . . ?
O6 Zn1 N5 98.51(11) . 3_666 ?
N4 Zn1 O5 91.37(11) . . ?
N4 Zn1 N5 105.19(12) . 3_666 ?
N5 Zn1 O5 90.85(11) 3_666 . ?
C25 O4 Zn1 99.5(2) . . ?
C25 O5 Zn1 81.2(2) . . ?
C32 O6 Zn1 113.2(2) . . ?
C7 N1 H1 116.7 . . ?
C7 N1 C11 126.5(3) . . ?
C11 N1 H1 116.7 . . ?
C8 N2 H2 117.3 . . ?
C8 N2 C16 125.3(3) . . ?
C16 N2 H2 117.3 . . ?
C9 N3 H3 117.0 . . ?
C9 N3 C21 126.1(3) . . ?
C21 N3 H3 117.0 . . ?
C10 N4 Zn1 116.9(2) . . ?
C10 N4 C14 118.7(3) . . ?
C14 N4 Zn1 124.2(2) . . ?
C15 N5 Zn1 118.3(2) . 3_666 ?
C19 N5 Zn1 122.8(2) . 3_666 ?
C19 N5 C15 118.8(3) . . ?
C24 N6 C20 116.3(4) . . ?
C2 C1 C7 123.3(3) . . ?
C6 C1 C2 119.2(3) . . ?
C6 C1 C7 117.5(3) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 C8 119.6(3) . . ?
C4 C3 C8 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C9 122.7(3) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C9 118.0(3) . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
O1 C7 N1 123.2(3) . . ?
O1 C7 C1 120.4(3) . . ?
N1 C7 C1 116.4(3) . . ?
O2 C8 N2 125.0(3) . . ?
O2 C8 C3 123.5(3) . . ?
N2 C8 C3 111.6(3) . . ?
O3 C9 N3 123.3(3) . . ?
O3 C9 C5 120.8(3) . . ?
N3 C9 C5 115.9(3) . . ?
N4 C10 H10 118.9 . . ?
N4 C10 C11 122.3(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 N1 115.7(3) . . ?
C12 C11 N1 125.1(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
N4 C14 C13 121.7(3) . . ?
N4 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N5 C15 H15 118.9 . . ?
N5 C15 C16 122.1(3) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 N2 117.4(3) . . ?
C15 C16 C17 119.0(3) . . ?
C17 C16 N2 123.6(3) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
N5 C19 C18 122.1(3) . . ?
N5 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
N6 C20 H20 118.0 . . ?
N6 C20 C21 123.9(4) . . ?
C21 C20 H20 118.0 . . ?
C20 C21 N3 116.4(3) . . ?
C22 C21 N3 124.5(3) . . ?
C22 C21 C20 119.1(3) . . ?
C21 C22 H22 121.2 . . ?
C21 C22 C23 117.6(4) . . ?
C23 C22 H22 121.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
N6 C24 C23 123.8(4) . . ?
N6 C24 H24 118.1 . . ?
C23 C24 H24 118.1 . . ?
O4 C25 C26 118.0(3) . . ?
O5 C25 O4 120.8(3) . . ?
O5 C25 C26 121.2(4) . . ?
C27 C26 C25 120.7(4) . . ?
C31 C26 C25 119.1(4) . . ?
C31 C26 C27 120.1(4) . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.7(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 Cl1 119.7(5) . . ?
C28 C29 C30 121.9(4) . . ?
C30 C29 Cl1 118.4(5) . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.6(5) . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 120.3(5) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
O6 C32 C33 115.7(3) . . ?
O7 C32 O6 123.6(3) . . ?
O7 C32 C33 120.7(3) . . ?
C34 C33 C32 121.7(3) . . ?
C34 C33 C38 119.0(3) . . ?
C38 C33 C32 119.2(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.1(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 Cl2 120.0(3) . . ?
C37 C36 Cl2 119.0(3) . . ?
C37 C36 C35 121.0(3) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 C36 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(4) . . ?
C37 C38 H38 119.8 . . ?
C39 N7 C40 122.1(5) . . ?
C39 N7 C41 120.9(5) . . ?
C40 N7 C41 116.8(5) . . ?
O8 C39 N7 125.9(4) . . ?
O8 C39 H39 117.0 . . ?
N7 C39 H39 117.0 . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 N8 C43 118.3(5) . . ?
C42 N8 C44 125.1(7) . . ?
C44 N8 C43 116.3(7) . . ?
O9 C42 N8 124.2(6) . . ?
O9 C42 H42 117.9 . . ?
N8 C42 H42 117.9 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3 O7 0.88 2.04 2.900(4) 164.5 1_565 yes

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 O4 C25 O5 8.9(4) . . . . ?
Zn1 O4 C25 C26 -168.5(3) . . . . ?
Zn1 O5 C25 O4 -7.3(3) . . . . ?
Zn1 O5 C25 C26 170.0(3) . . . . ?
Zn1 O6 C32 O7 12.7(4) . . . . ?
Zn1 O6 C32 C33 -165.7(2) . . . . ?
Zn1 N4 C10 C11 -174.2(3) . . . . ?
Zn1 N4 C14 C13 174.2(3) . . . . ?
Zn1 N5 C15 C16 -177.1(2) 3_666 . . . ?
Zn1 N5 C19 C18 177.4(3) 3_666 . . . ?
Cl1 C29 C30 C31 176.9(4) . . . . ?
Cl2 C36 C37 C38 -179.7(3) . . . . ?
O4 C25 C26 C27 8.6(5) . . . . ?
O4 C25 C26 C31 -174.2(4) . . . . ?
O5 C25 C26 C27 -168.8(4) . . . . ?
O5 C25 C26 C31 8.3(5) . . . . ?
O6 C32 C33 C34 1.4(5) . . . . ?
O6 C32 C33 C38 178.7(3) . . . . ?
O7 C32 C33 C34 -177.2(3) . . . . ?
O7 C32 C33 C38 0.1(5) . . . . ?
N1 C11 C12 C13 179.3(3) . . . . ?
N2 C16 C17 C18 179.7(3) . . . . ?
N3 C21 C22 C23 178.7(4) . . . . ?
N4 C10 C11 N1 -179.8(3) . . . . ?
N4 C10 C11 C12 -0.5(5) . . . . ?
N5 C15 C16 N2 -179.5(3) . . . . ?
N5 C15 C16 C17 -0.7(5) . . . . ?
N6 C20 C21 N3 -177.6(4) . . . . ?
N6 C20 C21 C22 1.3(6) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C8 175.9(3) . . . . ?
C2 C1 C6 C5 -2.0(5) . . . . ?
C2 C1 C7 O1 179.8(4) . . . . ?
C2 C1 C7 N1 1.8(5) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C2 C3 C8 O2 57.2(5) . . . . ?
C2 C3 C8 N2 -121.3(3) . . . . ?
C3 C4 C5 C6 3.2(5) . . . . ?
C3 C4 C5 C9 -176.3(3) . . . . ?
C4 C3 C8 O2 -125.5(4) . . . . ?
C4 C3 C8 N2 56.1(4) . . . . ?
C4 C5 C6 C1 -1.3(5) . . . . ?
C4 C5 C9 O3 161.4(4) . . . . ?
C4 C5 C9 N3 -17.6(5) . . . . ?
C6 C1 C2 C3 3.3(5) . . . . ?
C6 C1 C7 O1 1.3(5) . . . . ?
C6 C1 C7 N1 -176.8(3) . . . . ?
C6 C5 C9 O3 -18.1(6) . . . . ?
C6 C5 C9 N3 162.9(3) . . . . ?
C7 N1 C11 C10 179.3(3) . . . . ?
C7 N1 C11 C12 0.1(6) . . . . ?
C7 C1 C2 C3 -175.2(3) . . . . ?
C7 C1 C6 C5 176.7(3) . . . . ?
C8 N2 C16 C15 -143.6(3) . . . . ?
C8 N2 C16 C17 37.7(5) . . . . ?
C8 C3 C4 C5 -179.2(3) . . . . ?
C9 N3 C21 C20 -157.3(4) . . . . ?
C9 N3 C21 C22 23.8(6) . . . . ?
C9 C5 C6 C1 178.2(3) . . . . ?
C10 N4 C14 C13 0.0(5) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 N1 C7 O1 1.5(6) . . . . ?
C11 N1 C7 C1 179.5(3) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C12 C13 C14 N4 -0.3(6) . . . . ?
C14 N4 C10 C11 0.4(5) . . . . ?
C15 N5 C19 C18 0.3(5) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C16 N2 C8 O2 -4.1(6) . . . . ?
C16 N2 C8 C3 174.3(3) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 N5 0.0(6) . . . . ?
C19 N5 C15 C16 0.1(5) . . . . ?
C20 N6 C24 C23 1.2(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 N3 C9 O3 -4.3(6) . . . . ?
C21 N3 C9 C5 174.7(3) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 N6 -0.1(7) . . . . ?
C24 N6 C20 C21 -1.8(6) . . . . ?
C25 C26 C27 C28 176.3(4) . . . . ?
C25 C26 C31 C30 -176.3(4) . . . . ?
C26 C27 C28 C29 -1.4(6) . . . . ?
C27 C26 C31 C30 0.9(6) . . . . ?
C27 C28 C29 Cl1 -176.9(3) . . . . ?
C27 C28 C29 C30 3.5(7) . . . . ?
C28 C29 C30 C31 -3.5(7) . . . . ?
C29 C30 C31 C26 1.2(7) . . . . ?
C31 C26 C27 C28 -0.8(6) . . . . ?
C32 C33 C34 C35 176.6(3) . . . . ?
C32 C33 C38 C37 -175.3(3) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C33 C38 C37 2.1(6) . . . . ?
C34 C35 C36 Cl2 -178.9(3) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C36 C37 C38 C33 -2.1(6) . . . . ?
C38 C33 C34 C35 -0.7(5) . . . . ?
C40 N7 C39 O8 175.2(4) . . . . ?
C41 N7 C39 O8 -0.1(7) . . . . ?
C43 N8 C42 O9 -1.7(9) . . . . ?
C44 N8 C42 O9 -176.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.647
_oxdiff_exptl_absorpt_empirical_full_min 0.710
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7433(8) 16310 10602 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2567(8) 16359 10602 nmt -0.2566 0.0004 0.7445 -0.0002 -1.0001 0.0001 1.2546
-0.0012 0.2558

_twin_special_details            
;
Component 2 rotated by 179.9997° 
around [0.51 -0.00 0.86] (reciprocal) or [0.71 0.00 0.71] (direct)
;
