# Supplementary Information (SI) for Polymer Chemistry.
# 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. 
# 
#######################################################################

data_cu_240713lu_lgpz090422_0m
_database_code_depnum_ccdc_archive 'CCDC 2413820'
loop_
_audit_author_name
_audit_author_address
'Bin Wang'
;Tianjin University
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-07-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H15 N O2'
_chemical_formula_sum            'C12 H15 N O2'
_chemical_formula_weight         205.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6701(6)
_cell_length_b                   10.4891(7)
_cell_length_c                   11.1372(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1129.65(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8546
_cell_measurement_temperature    249.00
_cell_measurement_theta_max      77.99
_cell_measurement_theta_min      4.57
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0969 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.9155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.066
_diffrn_reflns_theta_min         5.794
_diffrn_ambient_temperature      249.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.694
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                2224
_reflns_number_total             2343
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.069
_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)+(0.0499P)²+0.1087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1A), C10(H10), C3(H3), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1B,H1C,H1D), C12(H12A,H12B,H12C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
O1 O 0.58631(13) 0.28434(11) 0.54296(11) 0.0387(3) Uani 1 1 d . . . . .
H1 H 0.548785 0.256861 0.481136 0.058 Uiso 1 1 calc R U . . .
O2 O 0.94644(13) 0.31792(13) 0.63794(11) 0.0408(3) Uani 1 1 d . . . . .
N1 N 0.71131(14) 0.42349(13) 0.71025(12) 0.0309(3) Uani 1 1 d . . . . .
H1A H 0.764291 0.395656 0.652819 0.037 Uiso 1 1 calc R U . . .
C5 C 0.57674(16) 0.45996(15) 0.67413(14) 0.0313(3) Uani 1 1 d . . . . .
C9 C 0.76977(17) 0.42527(16) 0.81957(14) 0.0315(3) Uani 1 1 d . . . . .
C11 C 0.98597(18) 0.32698(16) 0.74537(16) 0.0352(4) Uani 1 1 d . . . . .
C4 C 0.51367(16) 0.38562(15) 0.58526(14) 0.0305(3) Uani 1 1 d . . . . .
C10 C 0.90312(17) 0.38108(16) 0.83587(14) 0.0343(4) Uani 1 1 d . . . . .
H10 H 0.941324 0.387672 0.913232 0.041 Uiso 1 1 calc R U . . .
C3 C 0.38311(18) 0.41831(17) 0.54274(16) 0.0363(4) Uani 1 1 d . . . . .
H3 H 0.341372 0.367754 0.483216 0.044 Uiso 1 1 calc R U . . .
C2 C 0.31322(18) 0.52438(18) 0.58664(19) 0.0417(4) Uani 1 1 d . . . . .
C6 C 0.5084(2) 0.56767(18) 0.71578(18) 0.0441(4) Uani 1 1 d . . . . .
H6 H 0.551242 0.620283 0.773111 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3777(2) 0.59841(18) 0.6736(2) 0.0484(5) Uani 1 1 d . . . . .
H7 H 0.331934 0.670432 0.704370 0.058 Uiso 1 1 calc R U . . .
C8 C 0.6879(2) 0.4705(2) 0.92512(17) 0.0501(5) Uani 1 1 d . . . . .
H8A H 0.687338 0.562953 0.926543 0.075 Uiso 1 1 calc R U . . .
H8B H 0.729535 0.438613 0.998463 0.075 Uiso 1 1 calc R U . . .
H8C H 0.593788 0.439258 0.918865 0.075 Uiso 1 1 calc R U . . .
C1 C 0.1715(2) 0.5563(2) 0.5393(2) 0.0566(6) Uani 1 1 d . . . . .
H1B H 0.153442 0.506731 0.467434 0.085 Uiso 1 1 calc R U . . .
H1C H 0.167086 0.646423 0.520152 0.085 Uiso 1 1 calc R U . . .
H1D H 0.102627 0.536282 0.599749 0.085 Uiso 1 1 calc R U . . .
C12 C 1.1262(2) 0.2753(2) 0.7780(2) 0.0566(6) Uani 1 1 d . . . . .
H12A H 1.131081 0.185735 0.756574 0.085 Uiso 1 1 calc R U . . .
H12B H 1.141009 0.284706 0.863651 0.085 Uiso 1 1 calc R U . . .
H12C H 1.196957 0.322031 0.734683 0.085 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
O1 H1 0.8300 . ?
O1 C4 1.3579(19) . ?
O2 C11 1.260(2) . ?
N1 H1A 0.8700 . ?
N1 C5 1.415(2) . ?
N1 C9 1.343(2) . ?
C5 C4 1.400(2) . ?
C5 C6 1.389(2) . ?
C9 C10 1.382(2) . ?
C9 C8 1.494(2) . ?
C11 C10 1.407(2) . ?
C11 C12 1.505(3) . ?
C4 C3 1.391(2) . ?
C10 H10 0.9400 . ?
C3 H3 0.9400 . ?
C3 C2 1.391(3) . ?
C2 C7 1.389(3) . ?
C2 C1 1.506(3) . ?
C6 H6 0.9400 . ?
C6 C7 1.387(3) . ?
C7 H7 0.9400 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?

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
C4 O1 H1 109.5 . . ?
C5 N1 H1A 115.0 . . ?
C9 N1 H1A 115.0 . . ?
C9 N1 C5 129.90(14) . . ?
C4 C5 N1 116.82(14) . . ?
C6 C5 N1 124.23(15) . . ?
C6 C5 C4 118.83(15) . . ?
N1 C9 C10 120.48(14) . . ?
N1 C9 C8 119.66(15) . . ?
C10 C9 C8 119.81(15) . . ?
O2 C11 C10 122.55(15) . . ?
O2 C11 C12 118.38(17) . . ?
C10 C11 C12 119.06(16) . . ?
O1 C4 C5 117.11(14) . . ?
O1 C4 C3 122.97(14) . . ?
C3 C4 C5 119.92(15) . . ?
C9 C10 C11 124.92(14) . . ?
C9 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.24(16) . . ?
C2 C3 H3 119.4 . . ?
C3 C2 C1 119.80(19) . . ?
C7 C2 C3 118.32(17) . . ?
C7 C2 C1 121.88(19) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.65(17) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.5 . . ?
C6 C7 C2 121.01(17) . . ?
C6 C7 H7 119.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C4 C3 C2 -178.65(16) . . . . ?
O2 C11 C10 C9 2.6(3) . . . . ?
N1 C5 C4 O1 0.9(2) . . . . ?
N1 C5 C4 C3 -178.00(14) . . . . ?
N1 C5 C6 C7 178.44(17) . . . . ?
N1 C9 C10 C11 -2.8(3) . . . . ?
C5 N1 C9 C10 177.94(15) . . . . ?
C5 N1 C9 C8 0.4(3) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C5 C6 C7 C2 -1.7(3) . . . . ?
C9 N1 C5 C4 -142.48(17) . . . . ?
C9 N1 C5 C6 41.5(3) . . . . ?
C4 C5 C6 C7 2.5(3) . . . . ?
C4 C3 C2 C7 0.7(3) . . . . ?
C4 C3 C2 C1 -179.48(17) . . . . ?
C3 C2 C7 C6 0.0(3) . . . . ?
C6 C5 C4 O1 177.12(16) . . . . ?
C6 C5 C4 C3 -1.8(2) . . . . ?
C8 C9 C10 C11 174.74(18) . . . . ?
C1 C2 C7 C6 -179.8(2) . . . . ?
C12 C11 C10 C9 -176.13(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
####################################################################### 
# 
# 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_cu_240720lu_lgpz160754_0m
_database_code_depnum_ccdc_archive 'CCDC 2413824'
loop_
_audit_author_name
_audit_author_address
'Bin Wang'
;Tianjin University
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H84 N4 O8 Zn4, C H2 Cl2'
_chemical_formula_sum            'C73 H86 Cl2 N4 O8 Zn4'
_chemical_formula_weight         1479.83
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.6104(3)
_cell_length_b                   17.3943(4)
_cell_length_c                   14.6731(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.8150(10)
_cell_angle_gamma                90
_cell_volume                     3412.06(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      78.08
_cell_measurement_theta_min      4.80
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    2.777
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.5946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1589 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.7884.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            89833
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.276
_diffrn_reflns_theta_min         3.066
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.911
_reflns_number_gt                13709
_reflns_number_total             14071
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14071
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0227
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+0.9504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.983(12)
 0.017(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 Cl1A-C73 \\sim Cl1-C73 \\sim Cl2-C73
 with sigma of 0.02
4. Others
 Sof(H73C)=Sof(H73D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(H73B)=Sof(H73A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C31(H31), C13(H13), C14(H14), C67(H67), C32(H32), C49(H49), C50(H50), C72(H72)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C33(H33A,H33B), C34(H34A,H34B), C15(H15A,H15B), C36(H36A,
 H36B), C58(H58A,H58B), C35(H35A,H35B), C51(H51A,H51B), C68(H68A,H68B),
 C54(H54A,H54B), C43(H43A,H43B), C17(H17A,H17B), C16(H16A,H16B), C53(H53A,H53B),
  C71(H71A,H71B), C59(H59A,H59B), C69(H69A,H69B), C42(H42A,H42B), C70(H70A,
 H70B), C26(H26A,H26B), C25(H25A,H25B), C8(H8A,H8B), C52(H52A,H52B), C7(H7A,
 H7B), C73(H73B,H73A), C73(H73C,H73D)
5.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C19(H19), C64(H64), C63(H63), C46(H46), C61(H61), C47(H47),
 C62(H62), C22(H22), C24(H24), C23(H23), C4(H4), C45(H45), C5(H5), C1(H1),
 C6(H6)
5.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C11(H11A,H11B,H11C), C30(H30A,H30B,H30C), C41(H41A,H41B,
 H41C)
;
_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
Zn2 Zn 0.17681(2) 0.40692(2) 0.60825(2) 0.02116(7) Uani 1 1 d . . . . .
Zn1 Zn 0.37119(2) 0.44318(2) 0.75216(2) 0.02100(8) Uani 1 1 d . . . . .
Zn4 Zn 0.20087(2) 0.56485(2) 0.71170(2) 0.02119(7) Uani 1 1 d . . . . .
Zn3 Zn 0.16973(2) 0.41471(2) 0.81676(2) 0.02164(7) Uani 1 1 d . . . . .
Cl2 Cl 0.67338(11) 0.62257(8) 0.77245(10) 0.0830(4) Uani 1 1 d D . . . .
O6 O 0.27767(13) 0.50459(11) 0.82253(12) 0.0221(4) Uani 1 1 d . . . . .
O8 O 0.10377(12) 0.46825(10) 0.69772(12) 0.0214(4) Uani 1 1 d . . . . .
O4 O 0.25897(13) 0.36387(10) 0.73611(12) 0.0211(4) Uani 1 1 d . . . . .
O2 O 0.27671(13) 0.49593(11) 0.63503(12) 0.0220(4) Uani 1 1 d . . . . .
O3 O 0.08474(14) 0.42043(13) 0.49164(12) 0.0311(4) Uani 1 1 d . . . . .
O1 O 0.48370(13) 0.41644(13) 0.84983(12) 0.0289(4) Uani 1 1 d . . . . .
O7 O 0.28038(14) 0.65760(12) 0.72501(14) 0.0296(4) Uani 1 1 d . . . . .
N2 N 0.22561(16) 0.30413(13) 0.56301(15) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.06296(15) 0.34252(13) 0.82223(14) 0.0337(5) Uani 1 1 d . . . . .
N4 N 0.07650(16) 0.61977(13) 0.64453(15) 0.0233(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7757(3) 0.51279(12) 0.90728(17) 0.0989(12) Uani 0.643(5) 1 d D . P A 1
N3 N 0.22559(15) 0.40561(16) 0.95377(14) 0.0266(5) Uani 1 1 d . . . . .
N1 N 0.46437(15) 0.43709(14) 0.65719(14) 0.0239(4) Uani 1 1 d . . . . .
C31 C 0.28789(19) 0.25860(15) 0.63686(18) 0.0227(5) Uani 1 1 d . . . . .
H31 H 0.359983 0.270677 0.638219 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0988(2) 0.39195(16) 0.41331(18) 0.0264(6) Uani 1 1 d . . . . .
C27 C 0.1692(2) 0.33709(17) 0.40129(18) 0.0276(6) Uani 1 1 d . . . . .
C12 C 0.55592(18) 0.37188(16) 0.83725(19) 0.0244(5) Uani 1 1 d . . . . .
C65 C 0.08631(19) 0.68051(16) 0.59331(18) 0.0242(5) Uani 1 1 d . . . . .
C18 C 0.5029(2) 0.5201(2) 0.5282(2) 0.0346(7) Uani 1 1 d . . . . .
H18A H 0.534480 0.558489 0.574370 0.042 Uiso 1 1 calc R U . . .
H18B H 0.555728 0.484786 0.515452 0.042 Uiso 1 1 calc R U . . .
C56 C 0.2587(2) 0.71811(15) 0.67401(18) 0.0242(5) Uani 1 1 d . . . . .
C33 C 0.3308(2) 0.24492(16) 0.80995(19) 0.0261(5) Uani 1 1 d . . . . .
H33A H 0.314582 0.263013 0.869370 0.031 Uiso 1 1 calc R U . . .
H33B H 0.400791 0.259468 0.808412 0.031 Uiso 1 1 calc R U . . .
C40 C 0.2228(2) 0.33782(19) 0.99212(19) 0.0291(6) Uani 1 1 d . . . . .
C2 C 0.6181(2) 0.34239(17) 0.9243(2) 0.0290(6) Uani 1 1 d . . . . .
C13 C 0.42400(19) 0.47437(16) 0.56790(18) 0.0238(5) Uani 1 1 d . . . . .
H13 H 0.393015 0.434802 0.521921 0.029 Uiso 1 1 calc R U . . .
C57 C 0.1688(2) 0.73410(16) 0.61482(19) 0.0259(5) Uani 1 1 d . . . . .
C34 C 0.3193(2) 0.15751(18) 0.8028(2) 0.0333(6) Uani 1 1 d . . . . .
H34A H 0.368042 0.132866 0.852888 0.040 Uiso 1 1 calc R U . . .
H34B H 0.251223 0.142838 0.811072 0.040 Uiso 1 1 calc R U . . .
C48 C -0.0433(2) 0.2134(2) 0.7609(2) 0.0368(7) Uani 1 1 d . . . . .
H48 H -0.030825 0.249970 0.716356 0.044 Uiso 1 1 calc R U . . .
C19 C -0.0205(2) 0.4930(2) 0.3394(2) 0.0362(7) Uani 1 1 d . . . . .
H19 H -0.010938 0.518693 0.397454 0.043 Uiso 1 1 calc R U . . .
C64 C 0.4412(2) 0.74792(18) 0.71190(19) 0.0305(6) Uani 1 1 d . . . . .
H64 H 0.453277 0.695591 0.728947 0.037 Uiso 1 1 calc R U . . .
C14 C 0.34421(19) 0.53171(16) 0.58496(18) 0.0239(5) Uani 1 1 d . . . . .
H14 H 0.379083 0.573822 0.624841 0.029 Uiso 1 1 calc R U . . .
C67 C -0.00900(17) 0.56687(17) 0.61947(18) 0.0240(5) Uani 1 1 d . . . . .
H67 H -0.010231 0.547517 0.555090 0.029 Uiso 1 1 calc R U . . .
C66 C 0.0133(2) 0.69657(19) 0.5034(2) 0.0328(6) Uani 1 1 d . . . . .
H66A H -0.023401 0.649439 0.482156 0.049 Uiso 1 1 calc R U . . .
H66B H 0.050305 0.714060 0.456029 0.049 Uiso 1 1 calc R U . . .
H66C H -0.033984 0.736546 0.514071 0.049 Uiso 1 1 calc R U . . .
C55 C 0.3435(2) 0.77290(16) 0.67810(18) 0.0251(5) Uani 1 1 d . . . . .
C15 C 0.2920(2) 0.56804(19) 0.4942(2) 0.0326(6) Uani 1 1 d . . . . .
H15A H 0.260889 0.527470 0.450928 0.039 Uiso 1 1 calc R U . . .
H15B H 0.238516 0.603092 0.506213 0.039 Uiso 1 1 calc R U . . .
C37 C 0.0044(2) 0.22061(18) 0.8534(2) 0.0314(6) Uani 1 1 d . . . . .
C63 C 0.5205(2) 0.7989(2) 0.7207(2) 0.0357(7) Uani 1 1 d . . . . .
H63 H 0.586783 0.781499 0.742906 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5555(2) 0.34362(19) 0.5772(2) 0.0323(6) Uani 1 1 d . . . . .
H11A H 0.622606 0.359866 0.570145 0.048 Uiso 1 1 calc R U . . .
H11B H 0.506753 0.359501 0.522527 0.048 Uiso 1 1 calc R U . . .
H11C H 0.553950 0.287559 0.583398 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2362(2) 0.29870(16) 0.47570(19) 0.0248(5) Uani 1 1 d . . . . .
C32 C 0.26040(19) 0.28240(15) 0.72892(18) 0.0217(5) Uani 1 1 d . . . . .
H32 H 0.191242 0.263261 0.729523 0.026 Uiso 1 1 calc R U . . .
C60 C 0.3261(2) 0.84961(17) 0.6524(2) 0.0300(6) Uani 1 1 d . . . . .
C10 C 0.52938(19) 0.38079(16) 0.66346(18) 0.0243(5) Uani 1 1 d . . . . .
C20 C 0.0318(2) 0.42596(17) 0.33086(18) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.7115(2) 0.30834(19) 0.9246(2) 0.0350(7) Uani 1 1 d . . . . .
C49 C 0.3091(2) 0.45991(17) 0.98352(18) 0.0271(6) Uani 1 1 d . . . . .
H49 H 0.373258 0.433560 0.978955 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1428(2) 0.28263(18) 0.9641(2) 0.0304(6) Uani 1 1 d . . . . .
C46 C -0.1278(3) 0.0996(2) 0.7984(3) 0.0502(9) Uani 1 1 d . . . . .
H46 H -0.173497 0.058746 0.780170 0.060 Uiso 1 1 calc R U . . .
C36 C 0.2724(2) 0.17142(17) 0.6277(2) 0.0314(6) Uani 1 1 d . . . . .
H36A H 0.200959 0.159221 0.625881 0.038 Uiso 1 1 calc R U . . .
H36B H 0.290214 0.153635 0.568844 0.038 Uiso 1 1 calc R U . . .
C38 C 0.07307(19) 0.28675(18) 0.8822(2) 0.0287(6) Uani 1 1 d . . . . .
C58 C 0.1616(2) 0.80957(18) 0.5619(2) 0.0340(6) Uani 1 1 d . . . . .
H58A H 0.188179 0.802346 0.504110 0.041 Uiso 1 1 calc R U . . .
H58B H 0.090481 0.824776 0.544340 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3366(3) 0.12909(18) 0.7091(2) 0.0378(7) Uani 1 1 d . . . . .
H35A H 0.321413 0.073444 0.703582 0.045 Uiso 1 1 calc R U . . .
H35B H 0.408071 0.135940 0.705755 0.045 Uiso 1 1 calc R U . . .
C50 C 0.2956(2) 0.52915(17) 0.91746(18) 0.0279(6) Uani 1 1 d . . . . .
H50 H 0.235410 0.558409 0.927949 0.033 Uiso 1 1 calc R U . . .
C61 C 0.4063(2) 0.90049(19) 0.6624(2) 0.0368(7) Uani 1 1 d . . . . .
H61 H 0.394895 0.952899 0.645522 0.044 Uiso 1 1 calc R U . . .
C51 C 0.3854(2) 0.58246(19) 0.9394(2) 0.0398(7) Uani 1 1 d . . . . .
H51A H 0.375794 0.626704 0.896177 0.048 Uiso 1 1 calc R U . . .
H51B H 0.446355 0.554576 0.930480 0.048 Uiso 1 1 calc R U . . .
C47 C -0.1092(3) 0.1525(2) 0.7336(3) 0.0450(8) Uani 1 1 d . . . . .
H47 H -0.141216 0.147537 0.670496 0.054 Uiso 1 1 calc R U . . .
C68 C -0.1120(2) 0.60251(17) 0.6236(2) 0.0313(6) Uani 1 1 d . . . . .
H68A H -0.114581 0.617402 0.688236 0.038 Uiso 1 1 calc R U . . .
H68B H -0.122326 0.649273 0.584522 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3165(2) 0.4906(2) 1.0830(2) 0.0405(8) Uani 1 1 d . . . . .
H54A H 0.254166 0.518312 1.088044 0.049 Uiso 1 1 calc R U . . .
H54B H 0.324093 0.446984 1.127153 0.049 Uiso 1 1 calc R U . . .
C43 C 0.0390(2) 0.1772(2) 1.0170(2) 0.0447(8) Uani 1 1 d . . . . .
H43A H 0.043480 0.127255 1.049894 0.054 Uiso 1 1 calc R U . . .
H43B H -0.000050 0.212893 1.048845 0.054 Uiso 1 1 calc R U . . .
C17 C 0.4551(3) 0.5612(2) 0.4385(2) 0.0443(8) Uani 1 1 d . . . . .
H17A H 0.506526 0.592786 0.416508 0.053 Uiso 1 1 calc R U . . .
H17B H 0.430981 0.522302 0.390196 0.053 Uiso 1 1 calc R U . . .
C16 C 0.3679(3) 0.6127(2) 0.4511(2) 0.0437(8) Uani 1 1 d . . . . .
H16A H 0.393414 0.656652 0.491572 0.052 Uiso 1 1 calc R U . . .
H16B H 0.335026 0.633339 0.390123 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4056(3) 0.5448(2) 1.1080(2) 0.0496(9) Uani 1 1 d . . . . .
H53A H 0.468207 0.515759 1.107984 0.060 Uiso 1 1 calc R U . . .
H53B H 0.407878 0.565249 1.171302 0.060 Uiso 1 1 calc R U . . .
C71 C -0.07372(19) 0.43679(17) 0.6520(2) 0.0296(6) Uani 1 1 d . . . . .
H71A H -0.064197 0.392694 0.695417 0.036 Uiso 1 1 calc R U . . .
H71B H -0.065343 0.418100 0.590188 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3210(2) 0.25299(18) 0.4491(2) 0.0315(6) Uani 1 1 d . . . . .
H30A H 0.371384 0.242341 0.504768 0.047 Uiso 1 1 calc R U . . .
H30B H 0.351583 0.282640 0.404949 0.047 Uiso 1 1 calc R U . . .
H30C H 0.295118 0.204386 0.420482 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5788(2) 0.35015(17) 0.7519(2) 0.0284(6) Uani 1 1 d . . . . .
C59 C 0.2195(2) 0.87331(18) 0.6189(2) 0.0379(7) Uani 1 1 d . . . . .
H59A H 0.217556 0.920337 0.580613 0.045 Uiso 1 1 calc R U . . .
H59B H 0.187927 0.885222 0.672779 0.045 Uiso 1 1 calc R U . . .
C21 C 0.0184(3) 0.3883(2) 0.2450(2) 0.0400(7) Uani 1 1 d . . . . .
C69 C -0.1943(2) 0.54374(18) 0.5887(2) 0.0376(7) Uani 1 1 d . . . . .
H69A H -0.260230 0.566245 0.592531 0.045 Uiso 1 1 calc R U . . .
H69B H -0.194015 0.531640 0.522861 0.045 Uiso 1 1 calc R U . . .
C62 C 0.5028(3) 0.8754(2) 0.6969(2) 0.0397(7) Uani 1 1 d . . . . .
H62 H 0.556873 0.910755 0.704305 0.048 Uiso 1 1 calc R U . . .
C44 C -0.0134(2) 0.1663(2) 0.9188(2) 0.0369(7) Uani 1 1 d . . . . .
C22 C -0.0492(3) 0.4198(2) 0.1705(2) 0.0500(9) Uani 1 1 d . . . . .
H22 H -0.059176 0.394811 0.111900 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0864(3) 0.5231(2) 0.2645(2) 0.0449(8) Uani 1 1 d . . . . .
H24 H -0.121367 0.569468 0.271073 0.054 Uiso 1 1 calc R U . . .
C42 C 0.1432(2) 0.2092(2) 1.0211(2) 0.0400(7) Uani 1 1 d . . . . .
H42A H 0.185059 0.170096 0.997614 0.048 Uiso 1 1 calc R U . . .
H42B H 0.173702 0.220219 1.086530 0.048 Uiso 1 1 calc R U . . .
C41 C 0.3075(2) 0.3103(2) 1.0676(2) 0.0403(8) Uani 1 1 d . . . . .
H41A H 0.287824 0.315492 1.128223 0.061 Uiso 1 1 calc R U . . .
H41B H 0.367322 0.341439 1.066542 0.061 Uiso 1 1 calc R U . . .
H41C H 0.322122 0.256261 1.056806 0.061 Uiso 1 1 calc R U . . .
C70 C -0.1794(2) 0.4697(2) 0.6458(3) 0.0394(7) Uani 1 1 d . . . . .
H70A H -0.229051 0.431080 0.617060 0.047 Uiso 1 1 calc R U . . .
H70B H -0.191197 0.480334 0.709120 0.047 Uiso 1 1 calc R U . . .
C72 C 0.00433(18) 0.49833(16) 0.68579(19) 0.0235(5) Uani 1 1 d . . . . .
H72 H -0.006733 0.516817 0.747607 0.028 Uiso 1 1 calc R U . . .
C23 C -0.1009(3) 0.4854(3) 0.1802(2) 0.0510(9) Uani 1 1 d . . . . .
H23 H -0.147017 0.505236 0.128932 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7692(2) 0.2848(2) 1.0079(2) 0.0444(8) Uani 1 1 d . . . . .
H4 H 0.832433 0.261733 1.007898 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1765(3) 0.3179(2) 0.3013(2) 0.0435(8) Uani 1 1 d . . . . .
H26A H 0.218483 0.356873 0.277837 0.052 Uiso 1 1 calc R U . . .
H26B H 0.209312 0.267231 0.299619 0.052 Uiso 1 1 calc R U . . .
C45 C -0.0794(3) 0.1062(2) 0.8907(3) 0.0466(8) Uani 1 1 d . . . . .
H45 H -0.091686 0.069211 0.934834 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7369(3) 0.2941(3) 1.0905(3) 0.0533(10) Uani 1 1 d . . . . .
H5 H 0.776984 0.277104 1.147000 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0745(3) 0.3157(2) 0.2388(2) 0.0526(10) Uani 1 1 d . . . . .
H25A H 0.082593 0.307597 0.173849 0.063 Uiso 1 1 calc R U . . .
H25B H 0.035703 0.271942 0.256809 0.063 Uiso 1 1 calc R U . . .
C1 C 0.5867(3) 0.3515(3) 1.0080(2) 0.0503(10) Uani 1 1 d . . . . .
H1 H 0.523276 0.374037 1.008657 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6603(3) 0.2898(2) 0.7544(2) 0.0462(9) Uani 1 1 d . . . . .
H8A H 0.631276 0.238190 0.759665 0.055 Uiso 1 1 calc R U . . .
H8B H 0.685460 0.291627 0.695311 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6456(3) 0.3285(3) 1.0905(3) 0.0661(14) Uani 1 1 d . . . . .
H6 H 0.623173 0.336375 1.147309 0.079 Uiso 1 1 calc R U . . .
C52 C 0.3992(3) 0.6117(2) 1.0395(3) 0.0532(10) Uani 1 1 d . . . . .
H52A H 0.461167 0.642683 1.053995 0.064 Uiso 1 1 calc R U . . .
H52B H 0.342206 0.645176 1.046162 0.064 Uiso 1 1 calc R U . . .
C7 C 0.7468(3) 0.3017(3) 0.8342(2) 0.0513(10) Uani 1 1 d . . . . .
H7A H 0.793688 0.257867 0.837212 0.062 Uiso 1 1 calc R U . . .
H7B H 0.783304 0.349044 0.823427 0.062 Uiso 1 1 calc R U . . .
C73 C 0.6506(6) 0.5471(5) 0.8354(6) 0.142(3) Uani 1 1 d D . . . .
H73B H 0.619243 0.505281 0.794165 0.170 Uiso 0.643(5) 1 calc R U P A 1
H73A H 0.604281 0.561845 0.876994 0.170 Uiso 0.643(5) 1 calc R U P A 1
H73C H 0.578197 0.535950 0.817650 0.170 Uiso 0.357(5) 1 calc R U P A 2
H73D H 0.686127 0.502758 0.814323 0.170 Uiso 0.357(5) 1 calc R U P A 2
Cl1A Cl 0.6766(5) 0.5469(4) 0.9458(4) 0.149(4) Uani 0.357(5) 1 d D . P A 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
Zn2 Zn1 3.1240(4) . ?
Zn2 Zn4 3.1260(5) . ?
Zn2 Zn3 3.0820(4) . ?
Zn2 O8 2.0832(17) . ?
Zn2 O4 2.1316(18) . ?
Zn2 O2 2.0493(18) . ?
Zn2 O3 1.9361(18) . ?
Zn2 N2 2.060(2) . ?
Zn1 Zn4 3.1126(5) . ?
Zn1 Zn3 3.1044(4) . ?
Zn1 O6 2.0785(18) . ?
Zn1 O4 2.0388(18) . ?
Zn1 O2 2.1493(18) . ?
Zn1 O1 1.9472(18) . ?
Zn1 N1 2.055(2) . ?
Zn4 Zn3 3.1019(5) . ?
Zn4 O6 2.0488(18) . ?
Zn4 O8 2.1239(18) . ?
Zn4 O2 2.0504(18) . ?
Zn4 O7 1.932(2) . ?
Zn4 N4 2.031(2) . ?
Zn3 O6 2.1361(19) . ?
Zn3 O8 2.0336(17) . ?
Zn3 O4 2.0487(17) . ?
Zn3 O5 1.934(2) . ?
Zn3 N3 2.018(2) . ?
Cl2 C73 1.668(7) . ?
O6 C50 1.434(3) . ?
O8 C72 1.431(3) . ?
O4 C32 1.421(3) . ?
O2 C14 1.423(3) . ?
O3 C28 1.298(3) . ?
O1 C12 1.292(3) . ?
O7 C56 1.293(3) . ?
N2 C31 1.475(3) . ?
N2 C29 1.319(3) . ?
O5 C38 1.300(4) . ?
N4 C65 1.318(4) . ?
N4 C67 1.475(3) . ?
Cl1 C73 1.922(9) . ?
N3 C40 1.310(4) . ?
N3 C49 1.479(4) . ?
N1 C13 1.473(3) . ?
N1 C10 1.311(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.525(4) . ?
C31 C36 1.533(4) . ?
C28 C27 1.387(4) . ?
C28 C20 1.494(4) . ?
C27 C29 1.447(4) . ?
C27 C26 1.526(4) . ?
C12 C2 1.485(4) . ?
C12 C9 1.398(4) . ?
C65 C57 1.447(4) . ?
C65 C66 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C13 1.537(4) . ?
C18 C17 1.531(4) . ?
C56 C57 1.389(4) . ?
C56 C55 1.490(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.530(4) . ?
C33 C32 1.526(4) . ?
C40 C39 1.452(4) . ?
C40 C41 1.519(4) . ?
C2 C3 1.401(4) . ?
C2 C1 1.383(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.529(4) . ?
C57 C58 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.521(4) . ?
C48 H48 0.9500 . ?
C48 C37 1.396(4) . ?
C48 C47 1.397(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(5) . ?
C19 C24 1.385(4) . ?
C64 H64 0.9500 . ?
C64 C55 1.399(4) . ?
C64 C63 1.383(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.524(4) . ?
C67 H67 1.0000 . ?
C67 C68 1.544(3) . ?
C67 C72 1.528(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C55 C60 1.395(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.523(4) . ?
C37 C38 1.492(4) . ?
C37 C44 1.401(4) . ?
C63 H63 0.9500 . ?
C63 C62 1.385(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.521(4) . ?
C29 C30 1.512(4) . ?
C32 H32 1.0000 . ?
C60 C61 1.392(4) . ?
C60 C59 1.499(4) . ?
C10 C9 1.446(4) . ?
C20 C21 1.402(4) . ?
C3 C4 1.384(4) . ?
C3 C7 1.497(5) . ?
C49 H49 1.0000 . ?
C49 C50 1.535(4) . ?
C49 C54 1.540(4) . ?
C39 C38 1.386(4) . ?
C39 C42 1.526(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(5) . ?
C46 C45 1.395(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.530(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.518(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C50 H50 1.0000 . ?
C50 C51 1.521(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.533(5) . ?
C47 H47 0.9500 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.532(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.526(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.495(5) . ?
C43 C42 1.515(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C52 1.529(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C70 1.535(4) . ?
C71 C72 1.524(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 C8 1.523(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C21 C22 1.401(5) . ?
C21 C25 1.486(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.528(5) . ?
C62 H62 0.9500 . ?
C44 C45 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C72 H72 1.0000 . ?
C23 H23 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.375(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.514(5) . ?
C45 H45 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C1 H1 0.9500 . ?
C1 C6 1.380(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.511(5) . ?
C6 H6 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C73 H73B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73C 0.9900 . ?
C73 H73D 0.9900 . ?
C73 Cl1A 1.592(9) . ?

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
Zn1 Zn2 Zn4 59.739(10) . . ?
Zn3 Zn2 Zn1 60.025(10) . . ?
Zn3 Zn2 Zn4 59.951(11) . . ?
O8 Zn2 Zn1 85.09(5) . . ?
O8 Zn2 Zn4 42.51(5) . . ?
O8 Zn2 Zn3 40.92(5) . . ?
O8 Zn2 O4 81.88(7) . . ?
O4 Zn2 Zn1 40.37(5) . . ?
O4 Zn2 Zn4 83.77(5) . . ?
O4 Zn2 Zn3 41.47(5) . . ?
O2 Zn2 Zn1 43.16(5) . . ?
O2 Zn2 Zn4 40.33(5) . . ?
O2 Zn2 Zn3 85.39(5) . . ?
O2 Zn2 O8 82.54(7) . . ?
O2 Zn2 O4 82.94(7) . . ?
O2 Zn2 N2 118.37(8) . . ?
O3 Zn2 Zn1 153.96(7) . . ?
O3 Zn2 Zn4 108.30(7) . . ?
O3 Zn2 Zn3 137.42(6) . . ?
O3 Zn2 O8 100.86(7) . . ?
O3 Zn2 O4 165.04(8) . . ?
O3 Zn2 O2 111.96(8) . . ?
O3 Zn2 N2 90.86(9) . . ?
N2 Zn2 Zn1 96.30(6) . . ?
N2 Zn2 Zn4 155.30(6) . . ?
N2 Zn2 Zn3 115.47(6) . . ?
N2 Zn2 O8 150.26(8) . . ?
N2 Zn2 O4 80.28(8) . . ?
Zn4 Zn1 Zn2 60.163(11) . . ?
Zn3 Zn1 Zn2 59.317(10) . . ?
Zn3 Zn1 Zn4 59.859(11) . . ?
O6 Zn1 Zn2 85.39(5) . . ?
O6 Zn1 Zn4 40.69(5) . . ?
O6 Zn1 Zn3 43.28(5) . . ?
O6 Zn1 O2 81.23(7) . . ?
O4 Zn1 Zn2 42.63(5) . . ?
O4 Zn1 Zn4 85.59(5) . . ?
O4 Zn1 Zn3 40.70(5) . . ?
O4 Zn1 O6 83.67(7) . . ?
O4 Zn1 O2 82.74(7) . . ?
O4 Zn1 N1 115.53(8) . . ?
O2 Zn1 Zn2 40.71(5) . . ?
O2 Zn1 Zn4 40.96(5) . . ?
O2 Zn1 Zn3 83.23(5) . . ?
O1 Zn1 Zn2 153.97(7) . . ?
O1 Zn1 Zn4 139.24(6) . . ?
O1 Zn1 Zn3 110.78(5) . . ?
O1 Zn1 O6 103.14(7) . . ?
O1 Zn1 O4 113.08(8) . . ?
O1 Zn1 O2 163.81(8) . . ?
O1 Zn1 N1 89.23(8) . . ?
N1 Zn1 Zn2 94.78(6) . . ?
N1 Zn1 Zn4 115.97(6) . . ?
N1 Zn1 Zn3 153.06(6) . . ?
N1 Zn1 O6 151.23(9) . . ?
N1 Zn1 O2 80.36(8) . . ?
Zn1 Zn4 Zn2 60.098(10) . . ?
Zn3 Zn4 Zn2 59.321(11) . . ?
Zn3 Zn4 Zn1 59.938(10) . . ?
O6 Zn4 Zn2 85.82(5) . . ?
O6 Zn4 Zn1 41.41(5) . . ?
O6 Zn4 Zn3 43.26(5) . . ?
O6 Zn4 O8 83.54(7) . . ?
O6 Zn4 O2 84.37(7) . . ?
O8 Zn4 Zn2 41.51(5) . . ?
O8 Zn4 Zn1 84.73(5) . . ?
O8 Zn4 Zn3 40.65(5) . . ?
O2 Zn4 Zn2 40.30(5) . . ?
O2 Zn4 Zn1 43.41(5) . . ?
O2 Zn4 Zn3 84.85(5) . . ?
O2 Zn4 O8 81.52(7) . . ?
O7 Zn4 Zn2 142.05(6) . . ?
O7 Zn4 Zn1 99.53(6) . . ?
O7 Zn4 Zn3 141.17(6) . . ?
O7 Zn4 O6 98.88(8) . . ?
O7 Zn4 O8 175.59(8) . . ?
O7 Zn4 O2 102.34(8) . . ?
O7 Zn4 N4 93.23(9) . . ?
N4 Zn4 Zn2 100.13(7) . . ?
N4 Zn4 Zn1 159.32(7) . . ?
N4 Zn4 Zn3 117.26(6) . . ?
N4 Zn4 O6 151.72(8) . . ?
N4 Zn4 O8 83.01(8) . . ?
N4 Zn4 O2 117.93(8) . . ?
Zn2 Zn3 Zn1 60.658(10) . . ?
Zn2 Zn3 Zn4 60.729(11) . . ?
Zn4 Zn3 Zn1 60.202(11) . . ?
O6 Zn3 Zn2 85.53(5) . . ?
O6 Zn3 Zn1 41.85(5) . . ?
O6 Zn3 Zn4 41.09(5) . . ?
O8 Zn3 Zn2 42.14(5) . . ?
O8 Zn3 Zn1 86.42(5) . . ?
O8 Zn3 Zn4 42.87(5) . . ?
O8 Zn3 O6 83.59(7) . . ?
O8 Zn3 O4 85.16(7) . . ?
O4 Zn3 Zn2 43.55(5) . . ?
O4 Zn3 Zn1 40.46(5) . . ?
O4 Zn3 Zn4 85.72(5) . . ?
O4 Zn3 O6 82.01(7) . . ?
O5 Zn3 Zn2 100.16(6) . . ?
O5 Zn3 Zn1 146.10(7) . . ?
O5 Zn3 Zn4 137.84(6) . . ?
O5 Zn3 O6 172.01(9) . . ?
O5 Zn3 O8 96.83(8) . . ?
O5 Zn3 O4 105.98(9) . . ?
O5 Zn3 N3 93.06(9) . . ?
N3 Zn3 Zn2 155.44(6) . . ?
N3 Zn3 Zn1 97.32(6) . . ?
N3 Zn3 Zn4 120.00(8) . . ?
N3 Zn3 O6 83.69(9) . . ?
N3 Zn3 O8 156.17(9) . . ?
N3 Zn3 O4 112.85(8) . . ?
Zn1 O6 Zn3 94.87(8) . . ?
Zn4 O6 Zn1 97.90(7) . . ?
Zn4 O6 Zn3 95.65(7) . . ?
C50 O6 Zn1 128.88(15) . . ?
C50 O6 Zn4 125.95(16) . . ?
C50 O6 Zn3 104.29(16) . . ?
Zn2 O8 Zn4 95.98(7) . . ?
Zn3 O8 Zn2 96.94(7) . . ?
Zn3 O8 Zn4 96.48(7) . . ?
C72 O8 Zn2 131.49(15) . . ?
C72 O8 Zn4 106.24(15) . . ?
C72 O8 Zn3 121.84(15) . . ?
Zn1 O4 Zn2 97.00(7) . . ?
Zn1 O4 Zn3 98.84(8) . . ?
Zn3 O4 Zn2 94.98(7) . . ?
C32 O4 Zn2 107.29(14) . . ?
C32 O4 Zn1 131.51(15) . . ?
C32 O4 Zn3 119.41(15) . . ?
Zn2 O2 Zn1 96.12(7) . . ?
Zn2 O2 Zn4 99.37(7) . . ?
Zn4 O2 Zn1 95.63(7) . . ?
C14 O2 Zn2 134.50(16) . . ?
C14 O2 Zn1 104.61(14) . . ?
C14 O2 Zn4 117.89(16) . . ?
C28 O3 Zn2 123.89(17) . . ?
C12 O1 Zn1 123.53(17) . . ?
C56 O7 Zn4 123.94(17) . . ?
C31 N2 Zn2 113.88(16) . . ?
C29 N2 Zn2 118.39(19) . . ?
C29 N2 C31 121.5(2) . . ?
C38 O5 Zn3 121.86(18) . . ?
C65 N4 Zn4 119.31(17) . . ?
C65 N4 C67 121.2(2) . . ?
C67 N4 Zn4 111.98(17) . . ?
C40 N3 Zn3 117.6(2) . . ?
C40 N3 C49 122.0(2) . . ?
C49 N3 Zn3 111.65(17) . . ?
C13 N1 Zn1 113.94(15) . . ?
C10 N1 Zn1 119.01(18) . . ?
C10 N1 C13 121.7(2) . . ?
N2 C31 H31 109.2 . . ?
N2 C31 C32 107.6(2) . . ?
N2 C31 C36 114.6(2) . . ?
C32 C31 H31 109.2 . . ?
C32 C31 C36 107.0(2) . . ?
C36 C31 H31 109.2 . . ?
O3 C28 C27 126.5(2) . . ?
O3 C28 C20 113.4(2) . . ?
C27 C28 C20 120.1(2) . . ?
C28 C27 C29 125.0(2) . . ?
C28 C27 C26 116.4(3) . . ?
C29 C27 C26 118.6(3) . . ?
O1 C12 C2 114.2(2) . . ?
O1 C12 C9 126.4(2) . . ?
C9 C12 C2 119.4(2) . . ?
N4 C65 C57 123.3(2) . . ?
N4 C65 C66 121.5(2) . . ?
C57 C65 C66 115.1(2) . . ?
H18A C18 H18B 108.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 C13 110.7(2) . . ?
O7 C56 C57 127.1(3) . . ?
O7 C56 C55 114.0(2) . . ?
C57 C56 C55 118.8(2) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C32 C33 C34 109.3(2) . . ?
N3 C40 C39 123.6(2) . . ?
N3 C40 C41 121.2(3) . . ?
C39 C40 C41 115.1(3) . . ?
C3 C2 C12 121.3(3) . . ?
C1 C2 C12 120.2(3) . . ?
C1 C2 C3 118.5(3) . . ?
N1 C13 C18 113.3(2) . . ?
N1 C13 H13 109.7 . . ?
N1 C13 C14 107.4(2) . . ?
C18 C13 H13 109.7 . . ?
C14 C13 C18 107.0(2) . . ?
C14 C13 H13 109.7 . . ?
C65 C57 C58 118.2(2) . . ?
C56 C57 C65 124.3(3) . . ?
C56 C57 C58 117.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 C33 110.7(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C37 C48 H48 119.9 . . ?
C37 C48 C47 120.3(3) . . ?
C47 C48 H48 119.9 . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C24 121.0(3) . . ?
C24 C19 H19 119.5 . . ?
C55 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C55 120.4(3) . . ?
O2 C14 C13 110.3(2) . . ?
O2 C14 H14 107.4 . . ?
O2 C14 C15 113.1(2) . . ?
C13 C14 H14 107.4 . . ?
C15 C14 C13 110.9(2) . . ?
C15 C14 H14 107.4 . . ?
N4 C67 H67 108.5 . . ?
N4 C67 C68 114.8(2) . . ?
N4 C67 C72 109.5(2) . . ?
C68 C67 H67 108.5 . . ?
C72 C67 H67 108.5 . . ?
C72 C67 C68 106.8(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C55 C56 119.6(3) . . ?
C60 C55 C56 120.7(2) . . ?
C60 C55 C64 119.7(3) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.4(2) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C48 C37 C38 119.8(3) . . ?
C48 C37 C44 119.8(3) . . ?
C44 C37 C38 120.4(3) . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 119.8(3) . . ?
C62 C63 H63 120.1 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
N2 C29 C27 122.1(2) . . ?
N2 C29 C30 121.0(3) . . ?
C27 C29 C30 116.8(2) . . ?
O4 C32 C31 110.2(2) . . ?
O4 C32 C33 112.5(2) . . ?
O4 C32 H32 107.8 . . ?
C31 C32 C33 110.6(2) . . ?
C31 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C55 C60 C59 117.2(3) . . ?
C61 C60 C55 119.3(3) . . ?
C61 C60 C59 123.5(3) . . ?
N1 C10 C11 121.3(2) . . ?
N1 C10 C9 122.1(2) . . ?
C9 C10 C11 116.6(2) . . ?
C19 C20 C28 120.5(3) . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 C28 120.0(3) . . ?
C2 C3 C7 118.1(3) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C7 122.4(3) . . ?
N3 C49 H49 108.7 . . ?
N3 C49 C50 108.7(2) . . ?
N3 C49 C54 114.3(2) . . ?
C50 C49 H49 108.7 . . ?
C50 C49 C54 107.8(2) . . ?
C54 C49 H49 108.7 . . ?
C40 C39 C42 118.2(3) . . ?
C38 C39 C40 124.5(3) . . ?
C38 C39 C42 116.8(3) . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C31 C36 H36A 109.4 . . ?
C31 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 C31 111.0(2) . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
O5 C38 C37 113.7(2) . . ?
O5 C38 C39 126.4(3) . . ?
C39 C38 C37 119.7(3) . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C59 C58 C57 111.9(3) . . ?
C59 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C34 C35 C36 112.7(2) . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
O6 C50 C49 111.0(2) . . ?
O6 C50 H50 107.9 . . ?
O6 C50 C51 111.7(2) . . ?
C49 C50 H50 107.9 . . ?
C51 C50 C49 110.4(2) . . ?
C51 C50 H50 107.9 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(3) . . ?
C62 C61 H61 119.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 C52 110.7(3) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C48 C47 H47 120.1 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.1 . . ?
C67 C68 H68A 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
C69 C68 C67 109.3(2) . . ?
C69 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
C49 C54 H54A 109.6 . . ?
C49 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 C49 110.4(3) . . ?
C53 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.4 . . ?
C44 C43 H43B 109.4 . . ?
C44 C43 C42 111.1(3) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C16 C17 C18 112.6(3) . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
C15 C16 C17 110.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C54 C53 C52 111.6(3) . . ?
H53A C53 H53B 108.0 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H71A C71 H71B 108.1 . . ?
C70 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C72 C71 H71B 109.6 . . ?
C72 C71 C70 110.2(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C12 C9 C10 124.1(2) . . ?
C12 C9 C8 116.6(3) . . ?
C10 C9 C8 119.3(2) . . ?
C60 C59 C58 110.5(3) . . ?
C60 C59 H59A 109.6 . . ?
C60 C59 H59B 109.6 . . ?
C58 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C20 C21 C25 118.0(3) . . ?
C22 C21 C20 118.3(3) . . ?
C22 C21 C25 123.7(3) . . ?
C68 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 C68 111.4(3) . . ?
C70 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
C63 C62 C61 120.2(3) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C37 C44 C43 117.5(3) . . ?
C45 C44 C37 119.3(3) . . ?
C45 C44 C43 123.2(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.5(3) . . ?
C23 C22 H22 119.3 . . ?
C19 C24 H24 120.3 . . ?
C23 C24 C19 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C39 C42 H42A 109.2 . . ?
C39 C42 H42B 109.2 . . ?
C43 C42 C39 112.2(3) . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C71 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
C69 C70 C71 112.0(3) . . ?
C69 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
O8 C72 C67 111.1(2) . . ?
O8 C72 C71 111.6(2) . . ?
O8 C72 H72 107.9 . . ?
C67 C72 H72 107.9 . . ?
C71 C72 C67 110.4(2) . . ?
C71 C72 H72 107.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C25 C26 C27 111.7(3) . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
C46 C45 H45 119.6 . . ?
C44 C45 C46 120.7(3) . . ?
C44 C45 H45 119.6 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C21 C25 C26 111.4(3) . . ?
C21 C25 H25A 109.3 . . ?
C21 C25 H25B 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C2 C1 H1 119.3 . . ?
C6 C1 C2 121.4(3) . . ?
C6 C1 H1 119.3 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 C9 112.5(3) . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 C51 111.1(3) . . ?
C53 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C3 C7 C8 111.4(3) . . ?
C3 C7 H7A 109.3 . . ?
C3 C7 H7B 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
Cl2 C73 Cl1 108.1(4) . . ?
Cl2 C73 H73B 110.1 . . ?
Cl2 C73 H73A 110.1 . . ?
Cl2 C73 H73C 106.7 . . ?
Cl2 C73 H73D 106.7 . . ?
Cl1 C73 H73B 110.1 . . ?
Cl1 C73 H73A 110.1 . . ?
H73B C73 H73A 108.4 . . ?
H73C C73 H73D 106.6 . . ?
Cl1A C73 Cl2 122.5(5) . . ?
Cl1A C73 H73C 106.7 . . ?
Cl1A C73 H73D 106.7 . . ?

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
Zn2 O8 C72 C67 -71.1(3) . . . . ?
Zn2 O8 C72 C71 52.6(3) . . . . ?
Zn2 O4 C32 C31 47.0(2) . . . . ?
Zn2 O4 C32 C33 170.91(16) . . . . ?
Zn2 O2 C14 C13 -63.3(3) . . . . ?
Zn2 O2 C14 C15 61.5(3) . . . . ?
Zn2 O3 C28 C27 12.5(4) . . . . ?
Zn2 O3 C28 C20 -165.63(18) . . . . ?
Zn2 N2 C31 C32 24.8(2) . . . . ?
Zn2 N2 C31 C36 143.74(19) . . . . ?
Zn2 N2 C29 C27 -35.6(3) . . . . ?
Zn2 N2 C29 C30 143.0(2) . . . . ?
Zn1 O6 C50 C49 -63.3(3) . . . . ?
Zn1 O6 C50 C51 60.4(3) . . . . ?
Zn1 O4 C32 C31 -69.5(3) . . . . ?
Zn1 O4 C32 C33 54.4(3) . . . . ?
Zn1 O2 C14 C13 51.0(2) . . . . ?
Zn1 O2 C14 C15 175.77(19) . . . . ?
Zn1 O1 C12 C2 -164.21(18) . . . . ?
Zn1 O1 C12 C9 15.6(4) . . . . ?
Zn1 N1 C13 C18 139.1(2) . . . . ?
Zn1 N1 C13 C14 21.1(3) . . . . ?
Zn1 N1 C10 C11 143.9(2) . . . . ?
Zn1 N1 C10 C9 -35.2(3) . . . . ?
Zn4 O6 C50 C49 153.27(17) . . . . ?
Zn4 O6 C50 C51 -83.0(3) . . . . ?
Zn4 O8 C72 C67 42.6(2) . . . . ?
Zn4 O8 C72 C71 166.33(18) . . . . ?
Zn4 O2 C14 C13 155.62(16) . . . . ?
Zn4 O2 C14 C15 -79.6(3) . . . . ?
Zn4 O7 C56 C57 13.2(4) . . . . ?
Zn4 O7 C56 C55 -163.46(17) . . . . ?
Zn4 N4 C65 C57 -32.6(3) . . . . ?
Zn4 N4 C65 C66 143.9(2) . . . . ?
Zn4 N4 C67 C68 145.4(2) . . . . ?
Zn4 N4 C67 C72 25.4(2) . . . . ?
Zn3 O6 C50 C49 45.2(2) . . . . ?
Zn3 O6 C50 C51 168.9(2) . . . . ?
Zn3 O8 C72 C67 151.26(17) . . . . ?
Zn3 O8 C72 C71 -85.0(2) . . . . ?
Zn3 O4 C32 C31 153.22(16) . . . . ?
Zn3 O4 C32 C33 -82.8(2) . . . . ?
Zn3 O5 C38 C37 -156.28(18) . . . . ?
Zn3 O5 C38 C39 20.1(4) . . . . ?
Zn3 N3 C40 C39 -34.4(3) . . . . ?
Zn3 N3 C40 C41 142.9(2) . . . . ?
Zn3 N3 C49 C50 26.7(2) . . . . ?
Zn3 N3 C49 C54 147.1(2) . . . . ?
O6 C50 C51 C52 176.6(3) . . . . ?
O2 C14 C15 C16 173.5(2) . . . . ?
O3 C28 C27 C29 3.7(5) . . . . ?
O3 C28 C27 C26 -175.1(3) . . . . ?
O3 C28 C20 C19 14.5(4) . . . . ?
O3 C28 C20 C21 -162.9(3) . . . . ?
O1 C12 C2 C3 -165.3(3) . . . . ?
O1 C12 C2 C1 11.6(4) . . . . ?
O1 C12 C9 C10 6.1(5) . . . . ?
O1 C12 C9 C8 -173.3(3) . . . . ?
O7 C56 C57 C65 -6.7(4) . . . . ?
O7 C56 C57 C58 -179.9(3) . . . . ?
O7 C56 C55 C64 17.6(4) . . . . ?
O7 C56 C55 C60 -159.6(3) . . . . ?
N2 C31 C32 O4 -47.9(3) . . . . ?
N2 C31 C32 C33 -173.0(2) . . . . ?
N2 C31 C36 C35 -177.7(2) . . . . ?
N4 C65 C57 C56 18.5(4) . . . . ?
N4 C65 C57 C58 -168.4(3) . . . . ?
N4 C67 C68 C69 175.5(2) . . . . ?
N4 C67 C72 O8 -46.4(3) . . . . ?
N4 C67 C72 C71 -170.8(2) . . . . ?
N3 C40 C39 C38 15.2(4) . . . . ?
N3 C40 C39 C42 -173.8(3) . . . . ?
N3 C49 C50 O6 -49.6(3) . . . . ?
N3 C49 C50 C51 -174.1(2) . . . . ?
N3 C49 C54 C53 178.9(3) . . . . ?
N1 C13 C14 O2 -49.1(3) . . . . ?
N1 C13 C14 C15 -175.1(2) . . . . ?
N1 C10 C9 C12 6.2(4) . . . . ?
N1 C10 C9 C8 -174.5(3) . . . . ?
C31 N2 C29 C27 173.7(2) . . . . ?
C31 N2 C29 C30 -7.6(4) . . . . ?
C31 C36 C35 C34 54.8(3) . . . . ?
C28 C27 C29 N2 10.7(4) . . . . ?
C28 C27 C29 C30 -168.0(3) . . . . ?
C28 C27 C26 C25 -38.9(4) . . . . ?
C28 C20 C21 C22 176.6(3) . . . . ?
C28 C20 C21 C25 -1.6(5) . . . . ?
C27 C28 C20 C19 -163.8(3) . . . . ?
C27 C28 C20 C21 18.8(4) . . . . ?
C27 C26 C25 C21 54.1(4) . . . . ?
C12 C2 C3 C4 177.0(3) . . . . ?
C12 C2 C3 C7 -0.6(5) . . . . ?
C12 C2 C1 C6 -176.3(4) . . . . ?
C12 C9 C8 C7 -40.1(4) . . . . ?
C65 N4 C67 C68 -65.1(3) . . . . ?
C65 N4 C67 C72 174.8(2) . . . . ?
C65 C57 C58 C59 151.1(3) . . . . ?
C18 C13 C14 O2 -171.0(2) . . . . ?
C18 C13 C14 C15 63.0(3) . . . . ?
C18 C17 C16 C15 -53.0(4) . . . . ?
C56 C57 C58 C59 -35.2(4) . . . . ?
C56 C55 C60 C61 176.0(3) . . . . ?
C56 C55 C60 C59 -1.3(4) . . . . ?
C33 C34 C35 C36 -52.5(4) . . . . ?
C40 N3 C49 C50 173.3(2) . . . . ?
C40 N3 C49 C54 -66.2(3) . . . . ?
C40 C39 C38 O5 -6.0(5) . . . . ?
C40 C39 C38 C37 170.2(3) . . . . ?
C40 C39 C42 C43 152.4(3) . . . . ?
C2 C12 C9 C10 -174.1(3) . . . . ?
C2 C12 C9 C8 6.6(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C7 C8 -32.8(5) . . . . ?
C2 C1 C6 C5 -1.4(8) . . . . ?
C13 N1 C10 C11 -8.6(4) . . . . ?
C13 N1 C10 C9 172.2(2) . . . . ?
C13 C18 C17 C16 55.2(4) . . . . ?
C13 C14 C15 C16 -62.1(3) . . . . ?
C57 C56 C55 C64 -159.4(3) . . . . ?
C57 C56 C55 C60 23.4(4) . . . . ?
C57 C58 C59 C60 54.8(3) . . . . ?
C34 C33 C32 O4 173.7(2) . . . . ?
C34 C33 C32 C31 -62.6(3) . . . . ?
C48 C37 C38 O5 16.4(4) . . . . ?
C48 C37 C38 C39 -160.3(3) . . . . ?
C48 C37 C44 C43 -179.5(3) . . . . ?
C48 C37 C44 C45 -0.6(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C19 C20 C21 C25 -179.0(3) . . . . ?
C19 C24 C23 C22 -1.3(6) . . . . ?
C64 C55 C60 C61 -1.2(4) . . . . ?
C64 C55 C60 C59 -178.5(3) . . . . ?
C64 C63 C62 C61 -1.5(5) . . . . ?
C14 C15 C16 C17 55.3(4) . . . . ?
C67 N4 C65 C57 -179.9(2) . . . . ?
C67 N4 C65 C66 -3.4(4) . . . . ?
C67 C68 C69 C70 57.9(3) . . . . ?
C66 C65 C57 C56 -158.3(3) . . . . ?
C66 C65 C57 C58 14.9(4) . . . . ?
C55 C56 C57 C65 169.9(2) . . . . ?
C55 C56 C57 C58 -3.4(4) . . . . ?
C55 C64 C63 C62 0.8(4) . . . . ?
C55 C60 C61 C62 0.5(4) . . . . ?
C55 C60 C59 C58 -37.0(4) . . . . ?
C37 C48 C47 C46 0.4(5) . . . . ?
C37 C44 C45 C46 -0.1(5) . . . . ?
C63 C64 C55 C56 -176.7(3) . . . . ?
C63 C64 C55 C60 0.5(4) . . . . ?
C11 C10 C9 C12 -173.0(3) . . . . ?
C11 C10 C9 C8 6.3(4) . . . . ?
C29 N2 C31 C32 176.7(2) . . . . ?
C29 N2 C31 C36 -64.4(3) . . . . ?
C29 C27 C26 C25 142.2(3) . . . . ?
C32 C31 C36 C35 -58.5(3) . . . . ?
C32 C33 C34 C35 55.4(3) . . . . ?
C60 C61 C62 C63 0.9(5) . . . . ?
C10 N1 C13 C18 -67.1(3) . . . . ?
C10 N1 C13 C14 175.0(2) . . . . ?
C10 C9 C8 C7 140.5(3) . . . . ?
C20 C28 C27 C29 -178.3(3) . . . . ?
C20 C28 C27 C26 3.0(4) . . . . ?
C20 C19 C24 C23 0.6(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C20 C21 C25 C26 -34.4(5) . . . . ?
C3 C2 C1 C6 0.6(6) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C49 N3 C40 C39 -179.3(2) . . . . ?
C49 N3 C40 C41 -2.0(4) . . . . ?
C49 C50 C51 C52 -59.3(3) . . . . ?
C49 C54 C53 C52 57.1(4) . . . . ?
C36 C31 C32 O4 -171.6(2) . . . . ?
C36 C31 C32 C33 63.4(3) . . . . ?
C38 C37 C44 C43 -0.4(4) . . . . ?
C38 C37 C44 C45 178.5(3) . . . . ?
C38 C39 C42 C43 -35.9(4) . . . . ?
C50 C49 C54 C53 -60.2(3) . . . . ?
C50 C51 C52 C53 54.4(4) . . . . ?
C61 C60 C59 C58 145.8(3) . . . . ?
C47 C48 C37 C38 -178.7(3) . . . . ?
C47 C48 C37 C44 0.5(5) . . . . ?
C47 C46 C45 C44 1.0(6) . . . . ?
C68 C67 C72 O8 -171.2(2) . . . . ?
C68 C67 C72 C71 64.4(3) . . . . ?
C68 C69 C70 C71 -52.5(4) . . . . ?
C54 C49 C50 O6 -174.0(2) . . . . ?
C54 C49 C50 C51 61.6(3) . . . . ?
C54 C53 C52 C51 -53.5(4) . . . . ?
C43 C44 C45 C46 178.8(3) . . . . ?
C17 C18 C13 N1 -176.7(3) . . . . ?
C17 C18 C13 C14 -58.5(3) . . . . ?
C9 C12 C2 C3 14.9(4) . . . . ?
C9 C12 C2 C1 -168.3(3) . . . . ?
C9 C8 C7 C3 52.4(5) . . . . ?
C59 C60 C61 C62 177.7(3) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C44 C37 C38 O5 -162.8(3) . . . . ?
C44 C37 C38 C39 20.5(4) . . . . ?
C44 C43 C42 C39 53.8(4) . . . . ?
C22 C21 C25 C26 147.5(4) . . . . ?
C24 C19 C20 C28 -176.9(3) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
C42 C39 C38 O5 -177.1(3) . . . . ?
C42 C39 C38 C37 -0.9(4) . . . . ?
C42 C43 C44 C37 -36.1(4) . . . . ?
C42 C43 C44 C45 145.1(3) . . . . ?
C41 C40 C39 C38 -162.2(3) . . . . ?
C41 C40 C39 C42 8.8(4) . . . . ?
C70 C71 C72 O8 176.5(2) . . . . ?
C70 C71 C72 C67 -59.4(3) . . . . ?
C72 C67 C68 C69 -62.9(3) . . . . ?
C72 C71 C70 C69 52.5(4) . . . . ?
C4 C3 C7 C8 149.7(4) . . . . ?
C4 C5 C6 C1 1.5(8) . . . . ?
C26 C27 C29 N2 -170.5(3) . . . . ?
C26 C27 C29 C30 10.8(4) . . . . ?
C45 C46 C47 C48 -1.1(6) . . . . ?
C25 C21 C22 C23 178.2(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C1 C2 C3 C7 -177.5(4) . . . . ?
C7 C3 C4 C5 177.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.983(12)
2 0.017(12)

####################################################################### 
# 
# 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_cu_240824lulgpz192038_0m
_database_code_depnum_ccdc_archive 'CCDC 2413821'
loop_
_audit_author_name
_audit_author_address
'Bin Wang'
;Tianjin University
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_audit_creation_date             2024-08-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41 H41 N3 O5 Zn2), C1 H2 Cl2'
_chemical_formula_sum            'C83 H84 Cl2 N6 O10 Zn4'
_chemical_formula_weight         1657.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3644(6)
_cell_length_b                   16.4964(7)
_cell_length_c                   17.4218(7)
_cell_angle_alpha                76.404(2)
_cell_angle_beta                 85.521(2)
_cell_angle_gamma                84.815(2)
_cell_volume                     3711.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      79.51
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1189 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8056.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            170060
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.665
_diffrn_reflns_theta_min         2.614
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14054
_reflns_number_total             15857
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (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  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15857
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+2.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1A-C80A \\sim Cl2A-C80A \\sim Cl2-C80 \\sim Cl1-C80
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C80 \\sim Cl1A \\sim Cl2A \\sim C80A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C31 \\sim C32: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Cl1A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O9) = Uanis(C81)
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C80A)=Sof(H80C)=Sof(H80D)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(1)
5.a Riding coordinates:
 C20(H20A,H20B,H20C)
5.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C30(H30A,H30B), C31(H31A,H31B), C52(H52A,
 H52B), C53(H53A,H53B), C71(H71A,H71B), C72(H72A,H72B), C80(H80A,H80B),
 C80A(H80C,H80D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22),
 C25(H25), C26(H26), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39), C44(H44),
  C47(H47), C48(H48), C55(H55), C56(H56), C57(H57), C58(H58), C63(H63),
 C66(H66), C67(H67), C74(H74), C75(H75), C76(H76), C77(H77), C81(H81)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C27(H27A,H27B,H27C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C49(H49A,H49B,H49C), C61(H61A,H61B,
 H61C), C68(H68A,H68B,H68C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.36729(2) 0.63228(2) 0.46750(2) 0.02588(7) Uani 1 1 d . . . . .
Zn2 Zn 0.43711(2) 0.46923(2) 0.58870(2) 0.02615(7) Uani 1 1 d . . . . .
O1 O 0.40746(10) 0.50307(8) 0.47153(7) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.31253(12) 0.74652(9) 0.46384(9) 0.0352(3) Uani 1 1 d . . . . .
O3 O 0.39147(11) 0.59196(8) 0.58199(8) 0.0311(3) Uani 1 1 d . . . . .
O4 O 0.50126(11) 0.35224(8) 0.60684(8) 0.0288(3) Uani 1 1 d . . . . .
O10 O 0.28907(13) 0.43225(11) 0.62185(10) 0.0468(4) Uani 1 1 d . . . . .
N1 N 0.26118(13) 0.61155(11) 0.39861(10) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.48628(13) 0.48003(11) 0.69464(9) 0.0296(3) Uani 1 1 d . . . . .
N6 N 0.15846(18) 0.36112(18) 0.60737(15) 0.0598(6) Uani 1 1 d . . . . .
C1 C 0.2645(2) 0.25725(17) 0.4251(2) 0.0567(7) Uani 1 1 d . . . . .
H1A H 0.295852 0.242393 0.377060 0.085 Uiso 1 1 calc R U . . .
H1B H 0.195666 0.239532 0.434004 0.085 Uiso 1 1 calc R U . . .
H1C H 0.303612 0.229141 0.470455 0.085 Uiso 1 1 calc R U . . .
C2 C 0.26191(18) 0.35060(15) 0.41573(15) 0.0407(5) Uani 1 1 d . . . . .
C3 C 0.33628(16) 0.38559(13) 0.44616(13) 0.0327(4) Uani 1 1 d . . . . .
H3 H 0.388684 0.349796 0.472858 0.039 Uiso 1 1 calc R U . . .
C4 C 0.33636(14) 0.47125(12) 0.43874(11) 0.0269(4) Uani 1 1 d . . . . .
C5 C 0.26058(16) 0.52600(13) 0.39758(12) 0.0321(4) Uani 1 1 d . . . . .
C6 C 0.18445(18) 0.48985(16) 0.36909(16) 0.0451(6) Uani 1 1 d . . . . .
H6 H 0.130809 0.524906 0.343367 0.054 Uiso 1 1 calc R U . . .
C7 C 0.18570(19) 0.40438(17) 0.37758(17) 0.0494(6) Uani 1 1 d . . . . .
H7 H 0.133445 0.381925 0.356955 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1987(2) 0.66031(18) 0.26481(14) 0.0486(6) Uani 1 1 d . . . . .
H8A H 0.126211 0.655193 0.265170 0.073 Uiso 1 1 calc R U . . .
H8B H 0.235433 0.608857 0.255841 0.073 Uiso 1 1 calc R U . . .
H8C H 0.218097 0.707763 0.222397 0.073 Uiso 1 1 calc R U . . .
C9 C 0.22422(16) 0.67440(14) 0.34362(12) 0.0346(4) Uani 1 1 d . . . . .
C10 C 0.20979(17) 0.75869(14) 0.35405(13) 0.0361(5) Uani 1 1 d . . . . .
C11 C 0.1442(2) 0.82224(16) 0.29661(15) 0.0468(6) Uani 1 1 d . . . . .
H11A H 0.188029 0.856380 0.255355 0.056 Uiso 1 1 calc R U . . .
H11B H 0.101798 0.792104 0.270176 0.056 Uiso 1 1 calc R U . . .
C12 C 0.07748(19) 0.87913(16) 0.33880(17) 0.0497(6) Uani 1 1 d . . . . .
H12A H 0.040501 0.922293 0.299494 0.060 Uiso 1 1 calc R U . . .
H12B H 0.027443 0.846081 0.374971 0.060 Uiso 1 1 calc R U . . .
C13 C 0.13807(19) 0.92071(15) 0.38510(16) 0.0444(5) Uani 1 1 d . . . . .
C14 C 0.1103(2) 0.99967(17) 0.3988(2) 0.0619(8) Uani 1 1 d . . . . .
H14 H 0.051064 1.029712 0.377146 0.074 Uiso 1 1 calc R U . . .
C15 C 0.1670(3) 1.03506(18) 0.4429(2) 0.0697(9) Uani 1 1 d . . . . .
H15 H 0.146533 1.088846 0.452020 0.084 Uiso 1 1 calc R U . . .
C16 C 0.2546(3) 0.99195(17) 0.4744(2) 0.0631(8) Uani 1 1 d . . . . .
H16 H 0.294757 1.016738 0.504050 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2829(2) 0.91296(15) 0.46238(16) 0.0470(6) Uani 1 1 d . . . . .
H17 H 0.342294 0.883361 0.484137 0.056 Uiso 1 1 calc R U . . .
C18 C 0.22466(17) 0.87639(13) 0.41843(14) 0.0378(5) Uani 1 1 d . . . . .
C19 C 0.25117(16) 0.78827(13) 0.41204(12) 0.0325(4) Uani 1 1 d . . . . .
C20 C 0.4907(2) 0.83146(17) 0.67137(19) 0.0552(7) Uani 1 1 d . . . . .
H20A H 0.492258 0.859403 0.615089 0.083 Uiso 1 1 d R U . . .
H20B H 0.550768 0.843113 0.694649 0.083 Uiso 1 1 d R U . . .
H20C H 0.430358 0.852343 0.698519 0.083 Uiso 1 1 d R U . . .
C21 C 0.48894(19) 0.73854(14) 0.68035(14) 0.0401(5) Uani 1 1 d . . . . .
C22 C 0.43741(17) 0.70805(13) 0.62771(13) 0.0350(4) Uani 1 1 d . . . . .
H22 H 0.403271 0.746272 0.586739 0.042 Uiso 1 1 calc R U . . .
C23 C 0.43526(16) 0.62248(13) 0.63431(11) 0.0290(4) Uani 1 1 d . . . . .
C24 C 0.48348(16) 0.56519(13) 0.69708(11) 0.0306(4) Uani 1 1 d . . . . .
C25 C 0.53777(19) 0.59721(15) 0.74732(13) 0.0400(5) Uani 1 1 d . . . . .
H25 H 0.574042 0.559824 0.787552 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5394(2) 0.68248(16) 0.73925(14) 0.0442(6) Uani 1 1 d . . . . .
H26 H 0.575640 0.702851 0.774683 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4687(2) 0.43182(17) 0.83899(13) 0.0492(6) Uani 1 1 d . . . . .
H27A H 0.532668 0.429347 0.863612 0.074 Uiso 1 1 calc R U . . .
H27B H 0.427195 0.388523 0.870690 0.074 Uiso 1 1 calc R U . . .
H27C H 0.433062 0.486953 0.836153 0.074 Uiso 1 1 calc R U . . .
C28 C 0.48881(16) 0.41732(14) 0.75631(12) 0.0333(4) Uani 1 1 d . . . . .
C29 C 0.50452(16) 0.33094(14) 0.74873(12) 0.0352(5) Uani 1 1 d . . . . .
C30 C 0.5152(2) 0.26498(16) 0.82652(14) 0.0474(6) Uani 1 1 d . . . . .
H30A H 0.549343 0.288593 0.863808 0.057 Uiso 1 1 calc R U . . .
H30B H 0.447256 0.251452 0.850390 0.057 Uiso 1 1 calc R U . . .
C31 C 0.5739(2) 0.18554(17) 0.81548(16) 0.0541(7) Uani 1 1 d . U . . .
H31A H 0.645318 0.196542 0.800771 0.065 Uiso 1 1 calc R U . . .
H31B H 0.571103 0.142555 0.865800 0.065 Uiso 1 1 calc R U . . .
C32 C 0.53174(19) 0.15430(14) 0.75290(18) 0.0513(7) Uani 1 1 d . U . . .
C33 C 0.5195(2) 0.07056(17) 0.7569(2) 0.0687(10) Uani 1 1 d . . . . .
H33 H 0.535805 0.029907 0.803555 0.082 Uiso 1 1 calc R U . . .
C34 C 0.4849(3) 0.04568(16) 0.6957(3) 0.0736(11) Uani 1 1 d . . . . .
H34 H 0.477322 -0.012019 0.700345 0.088 Uiso 1 1 calc R U . . .
C35 C 0.4601(2) 0.10287(17) 0.6264(2) 0.0671(9) Uani 1 1 d . . . . .
H35 H 0.437114 0.084532 0.583556 0.081 Uiso 1 1 calc R U . . .
C36 C 0.46960(19) 0.18756(15) 0.62062(18) 0.0491(6) Uani 1 1 d . . . . .
H36 H 0.452993 0.227483 0.573592 0.059 Uiso 1 1 calc R U . . .
C37 C 0.50322(17) 0.21339(13) 0.68347(15) 0.0393(5) Uani 1 1 d . . . . .
C38 C 0.50589(15) 0.30378(12) 0.67988(13) 0.0316(4) Uani 1 1 d . . . . .
C39 C 0.2549(2) 0.36925(17) 0.61844(15) 0.0473(6) Uani 1 1 d . . . . .
H39 H 0.299789 0.320426 0.624015 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0882(3) 0.4308(3) 0.5942(4) 0.1161(18) Uani 1 1 d . . . . .
H40A H 0.047578 0.432168 0.643272 0.174 Uiso 1 1 calc R U . . .
H40B H 0.044233 0.426810 0.552986 0.174 Uiso 1 1 calc R U . . .
H40C H 0.123738 0.482010 0.577177 0.174 Uiso 1 1 calc R U . . .
C41 C 0.1268(3) 0.2792(3) 0.6099(2) 0.0885(13) Uani 1 1 d . . . . .
H41A H 0.185876 0.239154 0.612270 0.133 Uiso 1 1 calc R U . . .
H41B H 0.091374 0.280982 0.562294 0.133 Uiso 1 1 calc R U . . .
H41C H 0.081572 0.261899 0.656871 0.133 Uiso 1 1 calc R U . . .
Zn3 Zn 0.87115(2) 0.13644(2) 0.96486(2) 0.02225(6) Uani 1 1 d . . . . .
Zn4 Zn 1.00420(2) -0.00501(2) 0.90431(2) 0.02332(7) Uani 1 1 d . . . . .
O5 O 0.82289(11) 0.25383(8) 0.93724(8) 0.0306(3) Uani 1 1 d . . . . .
O6 O 0.89848(9) 0.00162(8) 0.99174(7) 0.0222(2) Uani 1 1 d . . . . .
O7 O 0.97144(10) 0.12250(8) 0.87773(8) 0.0255(3) Uani 1 1 d . . . . .
O8 O 1.06475(10) -0.12393(8) 0.92720(7) 0.0244(3) Uani 1 1 d . . . . .
O9 O 0.90027(12) -0.03069(11) 0.82712(9) 0.0413(3) Uani 1 1 d . . . . .
N3 N 0.72989(12) 0.10259(10) 1.00363(9) 0.0248(3) Uani 1 1 d . . . . .
N4 N 1.12349(12) 0.02860(10) 0.82657(9) 0.0250(3) Uani 1 1 d . . . . .
N5 N 0.80582(16) -0.11897(14) 0.78779(13) 0.0462(5) Uani 1 1 d . . . . .
C42 C 0.71192(18) -0.24265(14) 0.99890(15) 0.0410(5) Uani 1 1 d . . . . .
H42A H 0.698981 -0.277601 1.052000 0.061 Uiso 1 1 calc R U . . .
H42B H 0.776741 -0.261737 0.976289 0.061 Uiso 1 1 calc R U . . .
H42C H 0.658244 -0.246967 0.965142 0.061 Uiso 1 1 calc R U . . .
C43 C 0.71469(15) -0.15304(12) 1.00392(12) 0.0289(4) Uani 1 1 d . . . . .
C44 C 0.80533(14) -0.11642(12) 0.99736(11) 0.0257(4) Uani 1 1 d . . . . .
H44 H 0.866190 -0.149149 0.990604 0.031 Uiso 1 1 calc R U . . .
C45 C 0.81000(13) -0.03349(11) 1.00034(10) 0.0227(3) Uani 1 1 d . . . . .
C46 C 0.72060(14) 0.01611(12) 1.01123(11) 0.0246(4) Uani 1 1 d . . . . .
C47 C 0.62959(15) -0.02099(13) 1.01736(13) 0.0313(4) Uani 1 1 d . . . . .
H47 H 0.568365 0.011438 1.023711 0.038 Uiso 1 1 calc R U . . .
C48 C 0.62631(15) -0.10375(13) 1.01443(13) 0.0323(4) Uani 1 1 d . . . . .
H48 H 0.563201 -0.127385 1.019627 0.039 Uiso 1 1 calc R U . . .
C49 C 0.60125(17) 0.11158(14) 1.11101(13) 0.0363(5) Uani 1 1 d . . . . .
H49A H 0.604147 0.140271 1.153983 0.054 Uiso 1 1 calc R U . . .
H49B H 0.623230 0.052315 1.129434 0.054 Uiso 1 1 calc R U . . .
H49C H 0.532006 0.116725 1.094649 0.054 Uiso 1 1 calc R U . . .
C50 C 0.67015(14) 0.15108(12) 1.04106(11) 0.0266(4) Uani 1 1 d . . . . .
C51 C 0.67123(15) 0.24072(13) 1.02120(12) 0.0293(4) Uani 1 1 d . . . . .
C52 C 0.57995(17) 0.29213(14) 1.04909(14) 0.0385(5) Uani 1 1 d . . . . .
H52A H 0.529024 0.302528 1.008892 0.046 Uiso 1 1 calc R U . . .
H52B H 0.549700 0.258525 1.098769 0.046 Uiso 1 1 calc R U . . .
C53 C 0.60342(19) 0.37500(15) 1.06329(14) 0.0419(5) Uani 1 1 d . . . . .
H53A H 0.539645 0.408662 1.070354 0.050 Uiso 1 1 calc R U . . .
H53B H 0.639210 0.365083 1.112691 0.050 Uiso 1 1 calc R U . . .
C54 C 0.66672(18) 0.42303(14) 0.99650(13) 0.0377(5) Uani 1 1 d . . . . .
C55 C 0.6636(2) 0.51011(15) 0.97856(15) 0.0491(6) Uani 1 1 d . . . . .
H55 H 0.617275 0.540283 1.007666 0.059 Uiso 1 1 calc R U . . .
C56 C 0.7259(3) 0.55300(15) 0.92002(17) 0.0554(7) Uani 1 1 d . . . . .
H56 H 0.720964 0.612412 0.907731 0.066 Uiso 1 1 calc R U . . .
C57 C 0.7965(2) 0.50985(15) 0.87833(16) 0.0518(6) Uani 1 1 d . . . . .
H57 H 0.840678 0.539400 0.838230 0.062 Uiso 1 1 calc R U . . .
C58 C 0.80132(19) 0.42332(14) 0.89609(14) 0.0399(5) Uani 1 1 d . . . . .
H58 H 0.850057 0.393654 0.868308 0.048 Uiso 1 1 calc R U . . .
C59 C 0.73617(16) 0.37887(13) 0.95389(12) 0.0316(4) Uani 1 1 d . . . . .
C60 C 0.74390(15) 0.28537(12) 0.97132(11) 0.0275(4) Uani 1 1 d . . . . .
C61 C 1.1582(2) 0.37509(15) 0.81690(17) 0.0510(6) Uani 1 1 d . . . . .
H61A H 1.097226 0.407990 0.796499 0.076 Uiso 1 1 calc R U . . .
H61B H 1.216970 0.395828 0.783163 0.076 Uiso 1 1 calc R U . . .
H61C H 1.165670 0.380347 0.871000 0.076 Uiso 1 1 calc R U . . .
C62 C 1.15033(18) 0.28439(13) 0.81694(13) 0.0361(5) Uani 1 1 d . . . . .
C63 C 1.06161(16) 0.24597(12) 0.84424(11) 0.0302(4) Uani 1 1 d . . . . .
H63 H 1.005420 0.277841 0.861801 0.036 Uiso 1 1 calc R U . . .
C64 C 1.05339(14) 0.16205(12) 0.84638(10) 0.0251(4) Uani 1 1 d . . . . .
C65 C 1.13519(15) 0.11494(12) 0.81592(11) 0.0265(4) Uani 1 1 d . . . . .
C66 C 1.22495(16) 0.15351(14) 0.79110(12) 0.0335(4) Uani 1 1 d . . . . .
H66 H 1.281654 0.122227 0.773467 0.040 Uiso 1 1 calc R U . . .
C67 C 1.23252(17) 0.23630(15) 0.79181(13) 0.0384(5) Uani 1 1 d . . . . .
H67 H 1.294420 0.260947 0.774990 0.046 Uiso 1 1 calc R U . . .
C68 C 1.20130(19) 0.02035(15) 0.69612(13) 0.0408(5) Uani 1 1 d . . . . .
H68A H 1.274798 0.010728 0.693918 0.061 Uiso 1 1 calc R U . . .
H68B H 1.182575 0.080621 0.683756 0.061 Uiso 1 1 calc R U . . .
H68C H 1.173959 -0.005039 0.657492 0.061 Uiso 1 1 calc R U . . .
C69 C 1.15888(14) -0.01871(13) 0.77836(11) 0.0280(4) Uani 1 1 d . . . . .
C70 C 1.15355(15) -0.10928(13) 0.79955(11) 0.0288(4) Uani 1 1 d . . . . .
C71 C 1.1959(2) -0.15827(15) 0.73816(13) 0.0425(5) Uani 1 1 d . . . . .
H71A H 1.141792 -0.161931 0.703685 0.051 Uiso 1 1 calc R U . . .
H71B H 1.249726 -0.127446 0.704485 0.051 Uiso 1 1 calc R U . . .
C72 C 1.23818(19) -0.24574(15) 0.77545(15) 0.0454(6) Uani 1 1 d . . . . .
H72A H 1.257911 -0.276511 0.733547 0.054 Uiso 1 1 calc R U . . .
H72B H 1.299167 -0.242420 0.803042 0.054 Uiso 1 1 calc R U . . .
C73 C 1.16303(18) -0.29197(15) 0.83275(15) 0.0407(5) Uani 1 1 d . . . . .
C74 C 1.1530(2) -0.37757(17) 0.8440(2) 0.0596(8) Uani 1 1 d . . . . .
H74 H 1.195710 -0.409140 0.813846 0.072 Uiso 1 1 calc R U . . .
C75 C 1.0821(3) -0.41686(17) 0.8982(2) 0.0697(9) Uani 1 1 d . . . . .
H75 H 1.075806 -0.475018 0.904729 0.084 Uiso 1 1 calc R U . . .
C76 C 1.0201(2) -0.37199(16) 0.9432(2) 0.0584(7) Uani 1 1 d . . . . .
H76 H 0.970411 -0.399037 0.979902 0.070 Uiso 1 1 calc R U . . .
C77 C 1.03047(18) -0.28765(14) 0.93459(15) 0.0402(5) Uani 1 1 d . . . . .
H77 H 0.989246 -0.257417 0.966877 0.048 Uiso 1 1 calc R U . . .
C78 C 1.10076(16) -0.24645(13) 0.87906(13) 0.0322(4) Uani 1 1 d . . . . .
C79 C 1.10953(14) -0.15524(12) 0.86844(11) 0.0258(4) Uani 1 1 d . . . . .
C81 C 0.88930(19) -0.09607(16) 0.81062(14) 0.0413(3) Uani 1 1 d . . . . .
H81 H 0.946277 -0.135338 0.814316 0.050 Uiso 1 1 calc R U . . .
C82 C 0.8047(4) -0.1982(3) 0.7663(3) 0.1015(15) Uani 1 1 d . . . . .
H82A H 0.784441 -0.188632 0.711813 0.152 Uiso 1 1 calc R U . . .
H82B H 0.756875 -0.232730 0.802142 0.152 Uiso 1 1 calc R U . . .
H82C H 0.872194 -0.227052 0.770213 0.152 Uiso 1 1 calc R U . . .
C83 C 0.7168(3) -0.0637(3) 0.7811(3) 0.0865(12) Uani 1 1 d . . . . .
H83A H 0.722043 -0.021461 0.811564 0.130 Uiso 1 1 calc R U . . .
H83B H 0.658276 -0.095641 0.801830 0.130 Uiso 1 1 calc R U . . .
H83C H 0.708951 -0.036090 0.725402 0.130 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0320(2) 0.7906(2) 0.56496(13) 0.1083(8) Uani 0.706(3) 1 d D U P A 1
Cl2 Cl 0.09019(17) 0.62847(15) 0.66404(13) 0.1312(9) Uani 0.706(3) 1 d D U P A
1
C80 C 0.1141(7) 0.7015(5) 0.5794(6) 0.114(3) Uani 0.706(3) 1 d D U P A 1
H80A H 0.112034 0.675373 0.533913 0.137 Uiso 0.706(3) 1 calc R U P A 1
H80B H 0.183315 0.718387 0.579575 0.137 Uiso 0.706(3) 1 calc R U P A 1
Cl1A Cl 0.0159(5) 0.7820(5) 0.6052(6) 0.137(2) Uani 0.294(3) 1 d D U P A 2
Cl2A Cl 0.0935(4) 0.6416(3) 0.5565(4) 0.137(2) Uani 0.294(3) 1 d D U P A 2
C80A C 0.1243(13) 0.7231(12) 0.5921(18) 0.102(4) Uani 0.294(3) 1 d D U P A 2
H80C H 0.156522 0.702194 0.642972 0.123 Uiso 0.294(3) 1 calc R U P A 2
H80D H 0.171879 0.756948 0.554081 0.123 Uiso 0.294(3) 1 calc R U P A 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 Zn2 3.1221(4) . ?
Zn1 O1 2.1365(13) . ?
Zn1 O2 1.9475(14) . ?
Zn1 O3 1.9908(14) . ?
Zn1 O4 2.0974(14) 2_666 ?
Zn1 N1 2.0285(17) . ?
Zn2 O1 2.0461(13) . ?
Zn2 O1 2.2871(13) 2_666 ?
Zn2 O3 2.0400(14) . ?
Zn2 O4 2.0040(14) . ?
Zn2 O10 2.1199(17) . ?
Zn2 N2 2.0580(17) . ?
O1 C4 1.349(2) . ?
O2 C19 1.297(2) . ?
O3 C23 1.334(2) . ?
O4 C38 1.337(2) . ?
O10 C39 1.188(3) . ?
N1 C5 1.416(3) . ?
N1 C9 1.323(3) . ?
N2 C24 1.412(3) . ?
N2 C28 1.305(3) . ?
N6 C39 1.341(4) . ?
N6 C40 1.403(5) . ?
N6 C41 1.442(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.507(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.414(3) . ?
C5 C6 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.514(3) . ?
C9 C10 1.438(3) . ?
C10 C11 1.532(3) . ?
C10 C19 1.390(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.496(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.401(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(4) . ?
C18 C19 1.493(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9799 . ?
C20 C21 1.506(3) . ?
C21 C22 1.395(3) . ?
C21 C26 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(3) . ?
C23 C24 1.421(3) . ?
C24 C25 1.399(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.515(3) . ?
C28 C29 1.457(3) . ?
C29 C30 1.533(3) . ?
C29 C38 1.374(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.478(4) . ?
C32 C33 1.391(4) . ?
C32 C37 1.417(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.355(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 C38 1.481(3) . ?
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 . ?
Zn3 Zn4 3.1359(3) . ?
Zn3 O5 1.9448(14) . ?
Zn3 O6 2.1655(13) . ?
Zn3 O7 1.9861(13) . ?
Zn3 O8 2.0856(13) 2_757 ?
Zn3 N3 2.0362(16) . ?
Zn4 O6 2.3245(13) 2_757 ?
Zn4 O6 2.0107(12) . ?
Zn4 O7 2.0585(13) . ?
Zn4 O8 2.0145(13) . ?
Zn4 O9 2.1407(15) . ?
Zn4 N4 2.0378(15) . ?
O5 C60 1.298(2) . ?
O6 C45 1.346(2) . ?
O7 C64 1.339(2) . ?
O8 C79 1.330(2) . ?
O9 C81 1.203(3) . ?
N3 C46 1.417(2) . ?
N3 C50 1.323(2) . ?
N4 C65 1.414(2) . ?
N4 C69 1.311(2) . ?
N5 C81 1.327(3) . ?
N5 C82 1.444(4) . ?
N5 C83 1.427(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.505(3) . ?
C43 C44 1.387(3) . ?
C43 C48 1.397(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(3) . ?
C45 C46 1.412(3) . ?
C46 C47 1.396(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.383(3) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.522(3) . ?
C50 C51 1.438(3) . ?
C51 C52 1.535(3) . ?
C51 C60 1.392(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.509(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.494(3) . ?
C54 C55 1.394(3) . ?
C54 C59 1.403(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.392(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.384(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.393(3) . ?
C59 C60 1.496(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.509(3) . ?
C62 C63 1.393(3) . ?
C62 C67 1.399(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(3) . ?
C64 C65 1.425(3) . ?
C65 C66 1.399(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(3) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C69 1.515(3) . ?
C69 C70 1.459(3) . ?
C70 C71 1.532(3) . ?
C70 C79 1.380(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.514(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.487(4) . ?
C73 C74 1.397(3) . ?
C73 C78 1.405(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.382(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(3) . ?
C77 H77 0.9500 . ?
C77 C78 1.394(3) . ?
C78 C79 1.486(3) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
Cl1 C80 1.734(8) . ?
Cl2 C80 1.700(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
Cl1A C80A 1.701(14) . ?
Cl2A C80A 1.700(14) . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?

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 Zn2 40.62(3) . . ?
O2 Zn1 Zn2 140.61(5) . . ?
O2 Zn1 O1 172.51(6) . . ?
O2 Zn1 O3 101.00(6) . . ?
O2 Zn1 O4 103.47(6) . 2_666 ?
O2 Zn1 N1 92.90(7) . . ?
O3 Zn1 Zn2 39.81(4) . . ?
O3 Zn1 O1 80.37(5) . . ?
O3 Zn1 O4 114.33(6) . 2_666 ?
O3 Zn1 N1 133.37(7) . . ?
O4 Zn1 Zn2 99.20(4) 2_666 . ?
O4 Zn1 O1 82.43(5) 2_666 . ?
N1 Zn1 Zn2 111.82(5) . . ?
N1 Zn1 O1 81.01(6) . . ?
N1 Zn1 O4 104.99(6) . 2_666 ?
O1 Zn2 Zn1 83.44(3) 2_666 . ?
O1 Zn2 Zn1 42.83(4) . . ?
O1 Zn2 O1 77.58(5) . 2_666 ?
O1 Zn2 O10 91.95(6) . . ?
O1 Zn2 N2 158.10(6) . . ?
O3 Zn2 Zn1 38.67(4) . . ?
O3 Zn2 O1 81.44(5) . . ?
O3 Zn2 O1 94.25(5) . 2_666 ?
O3 Zn2 O10 91.88(7) . . ?
O3 Zn2 N2 81.31(6) . . ?
O4 Zn2 Zn1 147.79(4) . . ?
O4 Zn2 O1 80.81(5) . 2_666 ?
O4 Zn2 O1 105.98(5) . . ?
O4 Zn2 O3 169.80(6) . . ?
O4 Zn2 O10 94.81(6) . . ?
O4 Zn2 N2 89.76(6) . . ?
O10 Zn2 Zn1 94.26(5) . . ?
O10 Zn2 O1 166.91(6) . 2_666 ?
N2 Zn2 Zn1 118.35(5) . . ?
N2 Zn2 O1 90.36(6) . 2_666 ?
N2 Zn2 O10 102.00(7) . . ?
Zn1 O1 Zn2 92.23(5) . 2_666 ?
Zn2 O1 Zn1 96.54(5) . . ?
Zn2 O1 Zn2 102.42(5) . 2_666 ?
C4 O1 Zn1 109.76(12) . . ?
C4 O1 Zn2 123.40(11) . 2_666 ?
C4 O1 Zn2 124.57(11) . . ?
C19 O2 Zn1 124.09(14) . . ?
Zn1 O3 Zn2 101.53(6) . . ?
C23 O3 Zn1 134.45(13) . . ?
C23 O3 Zn2 111.70(12) . . ?
Zn2 O4 Zn1 102.09(6) . 2_666 ?
C38 O4 Zn1 119.51(12) . 2_666 ?
C38 O4 Zn2 120.89(13) . . ?
C39 O10 Zn2 128.56(18) . . ?
C5 N1 Zn1 112.49(13) . . ?
C9 N1 Zn1 119.33(14) . . ?
C9 N1 C5 124.63(18) . . ?
C24 N2 Zn2 110.02(12) . . ?
C28 N2 Zn2 121.83(15) . . ?
C28 N2 C24 125.10(18) . . ?
C39 N6 C40 121.0(3) . . ?
C39 N6 C41 119.2(3) . . ?
C40 N6 C41 119.8(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.4(2) . . ?
C7 C2 C1 121.9(2) . . ?
C7 C2 C3 117.7(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
O1 C4 C3 120.63(18) . . ?
O1 C4 C5 119.31(17) . . ?
C3 C4 C5 120.05(18) . . ?
C4 C5 N1 116.35(17) . . ?
C6 C5 N1 125.7(2) . . ?
C6 C5 C4 117.4(2) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.3(2) . . ?
C6 C7 H7 119.4 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
N1 C9 C8 120.5(2) . . ?
N1 C9 C10 122.46(19) . . ?
C10 C9 C8 117.0(2) . . ?
C9 C10 C11 118.1(2) . . ?
C19 C10 C9 125.47(19) . . ?
C19 C10 C11 116.4(2) . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.6(2) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.1(2) . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C14 C13 C12 123.0(2) . . ?
C14 C13 C18 118.9(3) . . ?
C18 C13 C12 118.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C19 120.4(2) . . ?
C17 C18 C13 119.7(2) . . ?
C17 C18 C19 119.7(2) . . ?
O2 C19 C10 126.6(2) . . ?
O2 C19 C18 114.05(19) . . ?
C10 C19 C18 119.38(19) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C22 C21 C20 119.9(2) . . ?
C26 C21 C20 121.0(2) . . ?
C26 C21 C22 119.1(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
O3 C23 C22 122.02(19) . . ?
O3 C23 C24 118.36(17) . . ?
C22 C23 C24 119.59(19) . . ?
N2 C24 C23 115.68(17) . . ?
C25 C24 N2 125.1(2) . . ?
C25 C24 C23 118.27(19) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(2) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(2) . . ?
C25 C26 H26 119.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
N2 C28 C27 120.7(2) . . ?
N2 C28 C29 121.91(19) . . ?
C29 C28 C27 117.29(19) . . ?
C28 C29 C30 115.5(2) . . ?
C38 C29 C28 126.33(18) . . ?
C38 C29 C30 118.1(2) . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 C29 112.8(2) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 C30 110.3(2) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
C33 C32 C31 124.4(3) . . ?
C33 C32 C37 117.6(3) . . ?
C37 C32 C31 117.9(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(3) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C38 119.3(2) . . ?
C36 C37 C32 120.7(2) . . ?
C36 C37 C38 120.0(2) . . ?
O4 C38 C29 126.15(18) . . ?
O4 C38 C37 113.91(19) . . ?
C29 C38 C37 119.71(19) . . ?
O10 C39 N6 125.6(3) . . ?
O10 C39 H39 117.2 . . ?
N6 C39 H39 117.2 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 Zn3 Zn4 144.11(4) . . ?
O5 Zn3 O6 169.95(6) . . ?
O5 Zn3 O7 104.55(6) . . ?
O5 Zn3 O8 103.44(6) . 2_757 ?
O5 Zn3 N3 91.15(6) . . ?
O6 Zn3 Zn4 39.50(3) . . ?
O7 Zn3 Zn4 40.01(4) . . ?
O7 Zn3 O6 79.45(5) . . ?
O7 Zn3 O8 113.24(5) . 2_757 ?
O7 Zn3 N3 137.85(6) . . ?
O8 Zn3 Zn4 98.64(4) 2_757 . ?
O8 Zn3 O6 82.98(5) 2_757 . ?
N3 Zn3 Zn4 112.47(5) . . ?
N3 Zn3 O6 80.00(6) . . ?
N3 Zn3 O8 100.20(6) . 2_757 ?
O6 Zn4 Zn3 43.23(4) . . ?
O6 Zn4 Zn3 83.25(3) 2_757 . ?
O6 Zn4 O6 78.22(5) . 2_757 ?
O6 Zn4 O7 81.51(5) . . ?
O6 Zn4 O8 106.23(5) . . ?
O6 Zn4 O9 93.93(6) . . ?
O6 Zn4 N4 158.30(6) . . ?
O7 Zn4 Zn3 38.34(4) . . ?
O7 Zn4 O6 93.17(5) . 2_757 ?
O7 Zn4 O9 95.60(6) . . ?
O8 Zn4 Zn3 148.15(4) . . ?
O8 Zn4 O6 80.61(5) . 2_757 ?
O8 Zn4 O7 168.67(5) . . ?
O8 Zn4 O9 92.15(6) . . ?
O8 Zn4 N4 89.15(6) . . ?
O9 Zn4 Zn3 97.99(5) . . ?
O9 Zn4 O6 167.24(5) . 2_757 ?
N4 Zn4 Zn3 118.09(5) . . ?
N4 Zn4 O6 89.62(5) . 2_757 ?
N4 Zn4 O7 81.29(6) . . ?
N4 Zn4 O9 100.83(6) . . ?
C60 O5 Zn3 123.91(13) . . ?
Zn3 O6 Zn4 91.11(5) . 2_757 ?
Zn4 O6 Zn3 97.27(5) . . ?
Zn4 O6 Zn4 101.78(5) . 2_757 ?
C45 O6 Zn3 109.32(11) . . ?
C45 O6 Zn4 124.61(11) . . ?
C45 O6 Zn4 124.45(10) . 2_757 ?
Zn3 O7 Zn4 101.66(6) . . ?
C64 O7 Zn3 133.00(12) . . ?
C64 O7 Zn4 110.53(11) . . ?
Zn4 O8 Zn3 102.93(5) . 2_757 ?
C79 O8 Zn3 123.12(11) . 2_757 ?
C79 O8 Zn4 119.58(12) . . ?
C81 O9 Zn4 128.51(16) . . ?
C46 N3 Zn3 112.41(12) . . ?
C50 N3 Zn3 119.04(13) . . ?
C50 N3 C46 124.79(16) . . ?
C65 N4 Zn4 110.01(12) . . ?
C69 N4 Zn4 120.47(13) . . ?
C69 N4 C65 126.27(16) . . ?
C81 N5 C82 120.8(3) . . ?
C81 N5 C83 120.1(3) . . ?
C83 N5 C82 119.1(3) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C44 C43 C42 120.91(19) . . ?
C44 C43 C48 117.81(18) . . ?
C48 C43 C42 121.28(18) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.14(18) . . ?
C45 C44 H44 118.9 . . ?
O6 C45 C44 121.31(16) . . ?
O6 C45 C46 118.74(16) . . ?
C44 C45 C46 119.95(17) . . ?
C45 C46 N3 116.77(16) . . ?
C47 C46 N3 124.95(17) . . ?
C47 C46 C45 117.62(17) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.67(19) . . ?
C48 C47 H47 119.2 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.80(18) . . ?
C47 C48 H48 119.6 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
N3 C50 C49 119.61(18) . . ?
N3 C50 C51 122.55(18) . . ?
C51 C50 C49 117.75(17) . . ?
C50 C51 C52 118.09(18) . . ?
C60 C51 C50 124.89(17) . . ?
C60 C51 C52 116.65(18) . . ?
C51 C52 H52A 108.6 . . ?
C51 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 C51 114.59(19) . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
C52 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 C52 112.08(18) . . ?
C54 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C55 C54 C53 122.1(2) . . ?
C55 C54 C59 119.0(2) . . ?
C59 C54 C53 118.82(19) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 C54 121.4(2) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.1(3) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(2) . . ?
C59 C58 H58 119.3 . . ?
C54 C59 C60 121.3(2) . . ?
C58 C59 C54 119.0(2) . . ?
C58 C59 C60 119.66(18) . . ?
O5 C60 C51 126.28(18) . . ?
O5 C60 C59 113.60(18) . . ?
C51 C60 C59 120.11(18) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C63 C62 C61 120.6(2) . . ?
C63 C62 C67 118.4(2) . . ?
C67 C62 C61 121.0(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.52(19) . . ?
C64 C63 H63 119.2 . . ?
O7 C64 C63 122.37(17) . . ?
O7 C64 C65 117.95(17) . . ?
C63 C64 C65 119.67(18) . . ?
N4 C65 C64 115.71(16) . . ?
C66 C65 N4 125.26(18) . . ?
C66 C65 C64 118.06(18) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.1(2) . . ?
C67 C66 H66 119.4 . . ?
C62 C67 H67 119.5 . . ?
C66 C67 C62 121.0(2) . . ?
C66 C67 H67 119.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
N4 C69 C68 120.31(19) . . ?
N4 C69 C70 121.84(17) . . ?
C70 C69 C68 117.75(17) . . ?
C69 C70 C71 117.40(18) . . ?
C79 C70 C69 126.27(17) . . ?
C79 C70 C71 116.26(19) . . ?
C70 C71 H71A 109.0 . . ?
C70 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
C72 C71 C70 112.74(19) . . ?
C72 C71 H71A 109.0 . . ?
C72 C71 H71B 109.0 . . ?
C71 C72 H72A 109.4 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 108.0 . . ?
C73 C72 C71 111.1(2) . . ?
C73 C72 H72A 109.4 . . ?
C73 C72 H72B 109.4 . . ?
C74 C73 C72 123.7(2) . . ?
C74 C73 C78 118.9(2) . . ?
C78 C73 C72 117.4(2) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.2(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.9(3) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.7(2) . . ?
C78 C77 H77 119.6 . . ?
C73 C78 C79 120.2(2) . . ?
C77 C78 C73 119.3(2) . . ?
C77 C78 C79 120.52(19) . . ?
O8 C79 C70 125.38(17) . . ?
O8 C79 C78 113.83(17) . . ?
C70 C79 C78 120.56(17) . . ?
O9 C81 N5 126.7(2) . . ?
O9 C81 H81 116.6 . . ?
N5 C81 H81 116.6 . . ?
N5 C82 H82A 109.5 . . ?
N5 C82 H82B 109.5 . . ?
N5 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N5 C83 H83A 109.5 . . ?
N5 C83 H83B 109.5 . . ?
N5 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Cl1 C80 H80A 108.5 . . ?
Cl1 C80 H80B 108.5 . . ?
Cl2 C80 Cl1 115.2(5) . . ?
Cl2 C80 H80A 108.5 . . ?
Cl2 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
Cl1A C80A Cl2A 107.4(10) . . ?
Cl1A C80A H80C 110.2 . . ?
Cl1A C80A H80D 110.2 . . ?
Cl2A C80A H80C 110.2 . . ?
Cl2A C80A H80D 110.2 . . ?
H80C C80A H80D 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C4 C3 -169.03(15) . . . . ?
Zn1 O1 C4 C5 10.0(2) . . . . ?
Zn1 O2 C19 C10 3.8(3) . . . . ?
Zn1 O2 C19 C18 -176.48(14) . . . . ?
Zn1 O3 C23 C22 29.0(3) . . . . ?
Zn1 O3 C23 C24 -149.11(15) . . . . ?
Zn1 O4 C38 C29 103.2(2) 2_666 . . . ?
Zn1 O4 C38 C37 -82.37(19) 2_666 . . . ?
Zn1 N1 C5 C4 -4.3(2) . . . . ?
Zn1 N1 C5 C6 166.4(2) . . . . ?
Zn1 N1 C9 C8 143.18(18) . . . . ?
Zn1 N1 C9 C10 -34.5(3) . . . . ?
Zn2 O1 C4 C3 84.3(2) 2_666 . . . ?
Zn2 O1 C4 C3 -55.8(2) . . . . ?
Zn2 O1 C4 C5 123.24(16) . . . . ?
Zn2 O1 C4 C5 -96.65(19) 2_666 . . . ?
Zn2 O3 C23 C22 162.77(16) . . . . ?
Zn2 O3 C23 C24 -15.3(2) . . . . ?
Zn2 O4 C38 C29 -25.1(3) . . . . ?
Zn2 O4 C38 C37 149.38(14) . . . . ?
Zn2 O10 C39 N6 -150.0(2) . . . . ?
Zn2 N2 C24 C23 8.9(2) . . . . ?
Zn2 N2 C24 C25 -159.87(18) . . . . ?
Zn2 N2 C28 C27 -146.27(18) . . . . ?
Zn2 N2 C28 C29 29.8(3) . . . . ?
O1 C4 C5 N1 -4.3(3) . . . . ?
O1 C4 C5 C6 -175.81(19) . . . . ?
O3 C23 C24 N2 4.3(3) . . . . ?
O3 C23 C24 C25 173.83(19) . . . . ?
N1 C5 C6 C7 -173.6(2) . . . . ?
N1 C9 C10 C11 -165.6(2) . . . . ?
N1 C9 C10 C19 14.9(4) . . . . ?
N2 C24 C25 C26 172.4(2) . . . . ?
N2 C28 C29 C30 174.6(2) . . . . ?
N2 C28 C29 C38 -8.6(3) . . . . ?
C1 C2 C3 C4 -179.9(2) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C2 C3 C4 O1 177.47(19) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
C3 C4 C5 N1 174.75(18) . . . . ?
C3 C4 C5 C6 3.2(3) . . . . ?
C4 C5 C6 C7 -2.9(4) . . . . ?
C5 N1 C9 C8 -13.9(3) . . . . ?
C5 N1 C9 C10 168.4(2) . . . . ?
C5 C6 C7 C2 0.9(4) . . . . ?
C7 C2 C3 C4 -0.6(3) . . . . ?
C8 C9 C10 C11 16.6(3) . . . . ?
C8 C9 C10 C19 -162.9(2) . . . . ?
C9 N1 C5 C4 154.2(2) . . . . ?
C9 N1 C5 C6 -35.1(3) . . . . ?
C9 C10 C11 C12 139.8(2) . . . . ?
C9 C10 C19 O2 3.2(4) . . . . ?
C9 C10 C19 C18 -176.5(2) . . . . ?
C10 C11 C12 C13 54.3(3) . . . . ?
C11 C10 C19 O2 -176.3(2) . . . . ?
C11 C10 C19 C18 4.0(3) . . . . ?
C11 C12 C13 C14 149.5(3) . . . . ?
C11 C12 C13 C18 -32.8(3) . . . . ?
C12 C13 C14 C15 178.7(3) . . . . ?
C12 C13 C18 C17 -179.7(2) . . . . ?
C12 C13 C18 C19 -3.9(3) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C13 C18 C19 O2 -160.0(2) . . . . ?
C13 C18 C19 C10 19.7(3) . . . . ?
C14 C13 C18 C17 -2.0(4) . . . . ?
C14 C13 C18 C19 173.8(2) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C13 1.2(4) . . . . ?
C16 C17 C18 C19 -174.6(3) . . . . ?
C17 C18 C19 O2 15.7(3) . . . . ?
C17 C18 C19 C10 -164.5(2) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
C19 C10 C11 C12 -40.7(3) . . . . ?
C20 C21 C22 C23 179.5(2) . . . . ?
C20 C21 C26 C25 -179.9(2) . . . . ?
C21 C22 C23 O3 -176.0(2) . . . . ?
C21 C22 C23 C24 2.0(3) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C22 C23 C24 N2 -173.87(18) . . . . ?
C22 C23 C24 C25 -4.3(3) . . . . ?
C23 C24 C25 C26 4.0(3) . . . . ?
C24 N2 C28 C27 12.0(3) . . . . ?
C24 N2 C28 C29 -172.0(2) . . . . ?
C24 C25 C26 C21 -1.2(4) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
C27 C28 C29 C30 -9.2(3) . . . . ?
C27 C28 C29 C38 167.6(2) . . . . ?
C28 N2 C24 C23 -151.5(2) . . . . ?
C28 N2 C24 C25 39.7(3) . . . . ?
C28 C29 C30 C31 -155.0(2) . . . . ?
C28 C29 C38 O4 5.9(4) . . . . ?
C28 C29 C38 C37 -168.3(2) . . . . ?
C29 C30 C31 C32 -51.9(3) . . . . ?
C30 C29 C38 O4 -177.4(2) . . . . ?
C30 C29 C38 C37 8.4(3) . . . . ?
C30 C31 C32 C33 -139.0(3) . . . . ?
C30 C31 C32 C37 42.0(3) . . . . ?
C31 C32 C33 C34 -176.7(3) . . . . ?
C31 C32 C37 C36 175.7(2) . . . . ?
C31 C32 C37 C38 -6.7(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C32 C37 C38 O4 164.82(19) . . . . ?
C32 C37 C38 C29 -20.3(3) . . . . ?
C33 C32 C37 C36 -3.4(3) . . . . ?
C33 C32 C37 C38 174.2(2) . . . . ?
C33 C34 C35 C36 -1.2(5) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C32 2.3(4) . . . . ?
C35 C36 C37 C38 -175.3(2) . . . . ?
C36 C37 C38 O4 -17.5(3) . . . . ?
C36 C37 C38 C29 157.3(2) . . . . ?
C37 C32 C33 C34 2.2(4) . . . . ?
C38 C29 C30 C31 27.9(3) . . . . ?
C40 N6 C39 O10 3.6(5) . . . . ?
C41 N6 C39 O10 -175.8(3) . . . . ?
Zn3 O5 C60 C51 -12.6(3) . . . . ?
Zn3 O5 C60 C59 166.17(12) . . . . ?
Zn3 O6 C45 C44 163.06(14) . . . . ?
Zn3 O6 C45 C46 -15.85(19) . . . . ?
Zn3 O7 C64 C63 -30.7(3) . . . . ?
Zn3 O7 C64 C65 147.91(14) . . . . ?
Zn3 O8 C79 C70 -106.30(19) 2_757 . . . ?
Zn3 O8 C79 C78 79.09(18) 2_757 . . . ?
Zn3 N3 C46 C45 7.1(2) . . . . ?
Zn3 N3 C46 C47 -163.38(16) . . . . ?
Zn3 N3 C50 C49 -141.66(15) . . . . ?
Zn3 N3 C50 C51 34.8(2) . . . . ?
Zn4 O6 C45 C44 -91.55(18) 2_757 . . . ?
Zn4 O6 C45 C44 49.2(2) . . . . ?
Zn4 O6 C45 C46 89.53(18) 2_757 . . . ?
Zn4 O6 C45 C46 -129.74(14) . . . . ?
Zn4 O7 C64 C63 -160.83(15) . . . . ?
Zn4 O7 C64 C65 17.81(19) . . . . ?
Zn4 O8 C79 C70 26.3(2) . . . . ?
Zn4 O8 C79 C78 -148.26(13) . . . . ?
Zn4 O9 C81 N5 153.6(2) . . . . ?
Zn4 N4 C65 C64 -12.4(2) . . . . ?
Zn4 N4 C65 C66 156.05(16) . . . . ?
Zn4 N4 C69 C68 145.93(16) . . . . ?
Zn4 N4 C69 C70 -30.3(2) . . . . ?
O6 C45 C46 N3 6.7(2) . . . . ?
O6 C45 C46 C47 177.91(17) . . . . ?
O7 C64 C65 N4 -3.8(2) . . . . ?
O7 C64 C65 C66 -173.11(17) . . . . ?
N3 C46 C47 C48 171.57(19) . . . . ?
N3 C50 C51 C52 161.64(18) . . . . ?
N3 C50 C51 C60 -11.1(3) . . . . ?
N4 C65 C66 C67 -171.80(19) . . . . ?
N4 C69 C70 C71 179.14(19) . . . . ?
N4 C69 C70 C79 2.5(3) . . . . ?
C42 C43 C44 C45 178.82(19) . . . . ?
C42 C43 C48 C47 -178.7(2) . . . . ?
C43 C44 C45 O6 -178.19(17) . . . . ?
C43 C44 C45 C46 0.7(3) . . . . ?
C44 C43 C48 C47 0.6(3) . . . . ?
C44 C45 C46 N3 -172.20(16) . . . . ?
C44 C45 C46 C47 -1.0(3) . . . . ?
C45 C46 C47 C48 1.2(3) . . . . ?
C46 N3 C50 C49 14.8(3) . . . . ?
C46 N3 C50 C51 -168.75(17) . . . . ?
C46 C47 C48 C43 -1.0(3) . . . . ?
C48 C43 C44 C45 -0.5(3) . . . . ?
C49 C50 C51 C52 -21.8(3) . . . . ?
C49 C50 C51 C60 165.38(19) . . . . ?
C50 N3 C46 C45 -150.72(18) . . . . ?
C50 N3 C46 C47 38.8(3) . . . . ?
C50 C51 C52 C53 151.17(19) . . . . ?
C50 C51 C60 O5 -2.3(3) . . . . ?
C50 C51 C60 C59 178.95(18) . . . . ?
C51 C52 C53 C54 47.5(3) . . . . ?
C52 C51 C60 O5 -175.21(19) . . . . ?
C52 C51 C60 C59 6.1(3) . . . . ?
C52 C53 C54 C55 152.4(2) . . . . ?
C52 C53 C54 C59 -31.9(3) . . . . ?
C53 C54 C55 C56 176.4(3) . . . . ?
C53 C54 C59 C58 -174.5(2) . . . . ?
C53 C54 C59 C60 3.3(3) . . . . ?
C54 C55 C56 C57 -2.0(4) . . . . ?
C54 C59 C60 O5 -168.22(19) . . . . ?
C54 C59 C60 C51 10.6(3) . . . . ?
C55 C54 C59 C58 1.3(3) . . . . ?
C55 C54 C59 C60 179.1(2) . . . . ?
C55 C56 C57 C58 1.1(4) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C57 C58 C59 C54 -2.2(4) . . . . ?
C57 C58 C59 C60 -180.0(2) . . . . ?
C58 C59 C60 O5 9.6(3) . . . . ?
C58 C59 C60 C51 -171.6(2) . . . . ?
C59 C54 C55 C56 0.7(4) . . . . ?
C60 C51 C52 C53 -35.5(3) . . . . ?
C61 C62 C63 C64 -178.6(2) . . . . ?
C61 C62 C67 C66 -179.3(2) . . . . ?
C62 C63 C64 O7 174.99(18) . . . . ?
C62 C63 C64 C65 -3.6(3) . . . . ?
C63 C62 C67 C66 2.5(3) . . . . ?
C63 C64 C65 N4 174.88(17) . . . . ?
C63 C64 C65 C66 5.6(3) . . . . ?
C64 C65 C66 C67 -3.6(3) . . . . ?
C65 N4 C69 C68 -11.6(3) . . . . ?
C65 N4 C69 C70 172.10(18) . . . . ?
C65 C66 C67 C62 -0.4(3) . . . . ?
C67 C62 C63 C64 -0.4(3) . . . . ?
C68 C69 C70 C71 2.8(3) . . . . ?
C68 C69 C70 C79 -173.9(2) . . . . ?
C69 N4 C65 C64 147.11(19) . . . . ?
C69 N4 C65 C66 -44.5(3) . . . . ?
C69 C70 C71 C72 149.2(2) . . . . ?
C69 C70 C79 O8 -0.2(3) . . . . ?
C69 C70 C79 C78 174.05(18) . . . . ?
C70 C71 C72 C73 53.2(3) . . . . ?
C71 C70 C79 O8 -176.93(18) . . . . ?
C71 C70 C79 C78 -2.7(3) . . . . ?
C71 C72 C73 C74 144.2(3) . . . . ?
C71 C72 C73 C78 -37.3(3) . . . . ?
C72 C73 C74 C75 179.8(3) . . . . ?
C72 C73 C78 C77 -178.8(2) . . . . ?
C72 C73 C78 C79 1.5(3) . . . . ?
C73 C74 C75 C76 -0.7(5) . . . . ?
C73 C78 C79 O8 -164.88(18) . . . . ?
C73 C78 C79 C70 20.2(3) . . . . ?
C74 C73 C78 C77 -0.3(3) . . . . ?
C74 C73 C78 C79 -179.9(2) . . . . ?
C74 C75 C76 C77 -1.1(5) . . . . ?
C75 C76 C77 C78 2.1(5) . . . . ?
C76 C77 C78 C73 -1.4(4) . . . . ?
C76 C77 C78 C79 178.2(2) . . . . ?
C77 C78 C79 O8 15.5(3) . . . . ?
C77 C78 C79 C70 -159.4(2) . . . . ?
C78 C73 C74 C75 1.4(4) . . . . ?
C79 C70 C71 C72 -33.7(3) . . . . ?
C82 N5 C81 O9 177.1(3) . . . . ?
C83 N5 C81 O9 -0.3(4) . . . . ?

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