# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2024790'
loop_
_audit_author_name
_audit_author_address
'Chang-Dai Si' 'Tianshui Normal University'
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H7 Cl Cu2 O9'
_chemical_formula_weight         493.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.04580(10)
_cell_length_b                   10.7531(2)
_cell_length_c                   11.7107(2)
_cell_angle_alpha                69.6840(10)
_cell_angle_beta                 87.1130(10)
_cell_angle_gamma                76.2100(10)
_cell_volume                     922.18(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      28.31

_exptl_crystal_description       LUMP
_exptl_crystal_colour            BLUE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_F_000             488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.496
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24203
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.608
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3255
_reflns_number_gt                2880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+0.5028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3255
_refine_ls_number_parameters     245
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0835
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      13.334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.01562(4) 1.12209(3) 0.04654(3) 0.02136(12) Uani 1 1 d . . . . .
Cu2 Cu 0.64606(4) 1.09211(3) 0.89532(3) 0.02352(12) Uani 1 1 d . . . . .
Cl1 Cl -0.31587(11) 0.86800(12) 0.50372(9) 0.0554(3) Uani 1 1 d . . . . .
O1 O -0.1890(3) 0.9188(3) 0.2591(2) 0.0478(7) Uani 1 1 d D . . . .
O2 O 0.0522(3) 0.9867(2) 0.21543(18) 0.0296(5) Uani 1 1 d . . . . .
O3 O 0.5948(2) 0.9163(2) 0.9259(2) 0.0299(5) Uani 1 1 d . . . . .
O4 O 0.8539(2) 0.7780(2) 0.9296(2) 0.0295(5) Uani 1 1 d D . . . .
O5 O 0.6376(3) 0.2814(2) 0.8552(2) 0.0396(6) Uani 1 1 d . . . . .
O6 O 0.8646(3) 0.3065(2) 0.9399(2) 0.0352(5) Uani 1 1 d D . . . .
O8 O -0.1761(2) 1.02720(18) 0.01750(17) 0.0194(4) Uani 1 1 d . . . . .
H8 H -0.210108 0.981726 0.082111 0.023 Uiso 1 1 calc R U . . .
O9 O 0.4825(3) 1.1616(2) 0.7534(2) 0.0433(6) Uani 1 1 d D . . . .
O10 O 0.1950(2) 0.7091(2) 0.78145(18) 0.0280(5) Uani 1 1 d . . . . .
C1 C -0.0489(4) 0.9284(3) 0.2894(3) 0.0270(6) Uani 1 1 d . . . . .
C2 C 0.0114(4) 0.8672(3) 0.4208(3) 0.0272(6) Uani 1 1 d . . . . .
C3 C -0.0946(4) 0.8365(3) 0.5199(3) 0.0272(6) Uani 1 1 d . . . . .
C4 C -0.0296(4) 0.7832(3) 0.6385(3) 0.0279(7) Uani 1 1 d . . . . .
H4 H -0.102567 0.763689 0.703084 0.033 Uiso 1 1 calc R U . . .
C5 C 0.1449(4) 0.7588(3) 0.6607(3) 0.0240(6) Uani 1 1 d . . . . .
C6 C 0.2536(4) 0.7876(4) 0.5653(3) 0.0346(7) Uani 1 1 d . . . . .
H6 H 0.370973 0.770250 0.579713 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1848(4) 0.8426(3) 0.4483(3) 0.0355(8) Uani 1 1 d . . . . .
H7 H 0.258120 0.864559 0.384305 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3709(3) 0.6694(3) 0.8121(3) 0.0232(6) Uani 1 1 d . . . . .
C9 C 0.4597(4) 0.5401(3) 0.8234(3) 0.0253(6) Uani 1 1 d . . . . .
H9 H 0.407202 0.482859 0.801680 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6295(4) 0.4941(3) 0.8677(3) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.7072(4) 0.5813(3) 0.8981(3) 0.0226(6) Uani 1 1 d . . . . .
H11 H 0.820418 0.551701 0.927255 0.027 Uiso 1 1 calc R U . . .
C12 C 0.6151(3) 0.7132(3) 0.8847(3) 0.0208(6) Uani 1 1 d . . . . .
C13 C 0.4454(4) 0.7577(3) 0.8407(3) 0.0228(6) Uani 1 1 d . . . . .
H13 H 0.383649 0.845874 0.830917 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6951(3) 0.8098(3) 0.9166(3) 0.0210(6) Uani 1 1 d . . . . .
C15 C 0.7198(4) 0.3485(3) 0.8891(3) 0.0244(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.9333(18) . ?
Cu1 O4 1.9595(19) 2_676 ?
Cu1 O6 1.978(2) 1_464 ?
Cu1 O2 2.015(2) . ?
Cu1 O8 2.2490(18) 2_575 ?
Cu2 O8 1.9021(18) 1_656 ?
Cu2 O5 1.908(2) 1_565 ?
Cu2 O3 1.939(2) . ?
Cu2 O9 1.985(2) . ?
Cl1 C3 1.739(3) . ?
O1 C1 1.236(4) . ?
O2 C1 1.265(4) . ?
O3 C14 1.270(3) . ?
O4 C14 1.244(3) . ?
O5 C15 1.253(4) . ?
O6 C15 1.244(4) . ?
O8 H8 0.8200 . ?
O10 C5 1.370(3) . ?
O10 C8 1.404(3) . ?
C1 C2 1.502(4) . ?
C2 C7 1.389(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(4) . ?
C6 C7 1.375(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.367(4) . ?
C8 C13 1.373(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(4) . ?
C10 C15 1.498(4) . ?
C11 C12 1.394(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(4) . ?
C12 C14 1.498(4) . ?
C13 H13 0.9300 . ?

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
O8 Cu1 O4 178.16(9) . 2_676 ?
O8 Cu1 O6 96.38(8) . 1_464 ?
O4 Cu1 O6 82.17(8) 2_676 1_464 ?
O8 Cu1 O2 93.57(8) . . ?
O4 Cu1 O2 88.25(9) 2_676 . ?
O6 Cu1 O2 149.33(10) 1_464 . ?
O8 Cu1 O8 83.43(7) . 2_575 ?
O4 Cu1 O8 96.43(8) 2_676 2_575 ?
O6 Cu1 O8 124.47(9) 1_464 2_575 ?
O2 Cu1 O8 85.42(8) . 2_575 ?
O8 Cu2 O5 96.29(9) 1_656 1_565 ?
O8 Cu2 O3 95.66(8) 1_656 . ?
O5 Cu2 O3 165.87(9) 1_565 . ?
O8 Cu2 O9 173.12(10) 1_656 . ?
O5 Cu2 O9 82.73(9) 1_565 . ?
O3 Cu2 O9 86.29(9) . . ?
C1 O2 Cu1 124.87(19) . . ?
C14 O3 Cu2 127.19(19) . . ?
C14 O4 Cu1 131.33(18) . 2_676 ?
C15 O5 Cu2 135.1(2) . 1_545 ?
C15 O6 Cu1 130.68(19) . 1_646 ?
Cu2 O8 Cu1 128.66(10) 1_454 . ?
Cu2 O8 Cu1 102.03(8) 1_454 2_575 ?
Cu1 O8 Cu1 96.57(7) . 2_575 ?
Cu2 O8 H8 109.5 1_454 . ?
Cu1 O8 H8 110.6 . . ?
Cu1 O8 H8 105.9 2_575 . ?
C5 O10 C8 118.5(2) . . ?
O1 C1 O2 124.0(3) . . ?
O1 C1 C2 120.1(3) . . ?
O2 C1 C2 115.9(3) . . ?
C7 C2 C3 116.3(3) . . ?
C7 C2 C1 118.6(3) . . ?
C3 C2 C1 125.1(3) . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 Cl1 115.4(2) . . ?
C2 C3 Cl1 122.9(2) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
O10 C5 C6 124.7(3) . . ?
O10 C5 C4 114.9(3) . . ?
C6 C5 C4 120.4(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C2 123.4(3) . . ?
C6 C7 H7 118.3 . . ?
C2 C7 H7 118.3 . . ?
C9 C8 C13 121.7(3) . . ?
C9 C8 O10 119.3(3) . . ?
C13 C8 O10 118.7(3) . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 C15 121.4(3) . . ?
C9 C10 C15 118.9(3) . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 C14 121.1(2) . . ?
C13 C12 C14 118.8(2) . . ?
C8 C13 C12 119.1(3) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O4 C14 O3 126.7(3) . . ?
O4 C14 C12 116.4(2) . . ?
O3 C14 C12 116.9(2) . . ?
O6 C15 O5 127.1(3) . . ?
O6 C15 C10 117.6(3) . . ?
O5 C15 C10 115.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2 C1 O1 19.3(4) . . . . ?
Cu1 O2 C1 C2 -161.39(19) . . . . ?
O1 C1 C2 C7 160.9(3) . . . . ?
O2 C1 C2 C7 -18.4(4) . . . . ?
O1 C1 C2 C3 -21.4(5) . . . . ?
O2 C1 C2 C3 159.3(3) . . . . ?
C7 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 -178.5(3) . . . . ?
C7 C2 C3 Cl1 176.8(3) . . . . ?
C1 C2 C3 Cl1 -0.9(4) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
Cl1 C3 C4 C5 -177.9(2) . . . . ?
C8 O10 C5 C6 -7.7(4) . . . . ?
C8 O10 C5 C4 174.0(3) . . . . ?
C3 C4 C5 O10 178.4(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
O10 C5 C6 C7 -177.3(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C5 C6 C7 C2 -2.0(5) . . . . ?
C3 C2 C7 C6 1.9(5) . . . . ?
C1 C2 C7 C6 179.7(3) . . . . ?
C5 O10 C8 C9 -86.1(3) . . . . ?
C5 O10 C8 C13 99.7(3) . . . . ?
C13 C8 C9 C10 1.5(4) . . . . ?
O10 C8 C9 C10 -172.5(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C8 C9 C10 C15 175.0(3) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C15 C10 C11 C12 -175.5(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C10 C11 C12 C14 -180.0(3) . . . . ?
C9 C8 C13 C12 -1.3(4) . . . . ?
O10 C8 C13 C12 172.7(2) . . . . ?
C11 C12 C13 C8 0.6(4) . . . . ?
C14 C12 C13 C8 -179.6(3) . . . . ?
Cu1 O4 C14 O3 -6.3(5) 2_676 . . . ?
Cu1 O4 C14 C12 172.63(19) 2_676 . . . ?
Cu2 O3 C14 O4 28.0(4) . . . . ?
Cu2 O3 C14 C12 -151.0(2) . . . . ?
C11 C12 C14 O4 15.0(4) . . . . ?
C13 C12 C14 O4 -164.8(3) . . . . ?
C11 C12 C14 O3 -165.9(3) . . . . ?
C13 C12 C14 O3 14.3(4) . . . . ?
Cu1 O6 C15 O5 -28.3(5) 1_646 . . . ?
Cu1 O6 C15 C10 150.1(2) 1_646 . . . ?
Cu2 O5 C15 O6 20.1(5) 1_545 . . . ?
Cu2 O5 C15 C10 -158.4(2) 1_545 . . . ?
C11 C10 C15 O6 2.9(4) . . . . ?
C9 C10 C15 O6 -172.9(3) . . . . ?
C11 C10 C15 O5 -178.4(3) . . . . ?
C9 C10 C15 O5 5.7(4) . . . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.074

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 0.500 0.500 185 47 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2024791'
loop_
_audit_author_name
_audit_author_address
'Chang-Dai Si' 'Tianshui Normal University'
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H44 Br2 N6 O20 Zn4'
_chemical_formula_weight         1590.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4588(4)
_cell_length_b                   11.5667(3)
_cell_length_c                   24.5591(13)
_cell_angle_alpha                86.973(3)
_cell_angle_beta                 89.332(4)
_cell_angle_gamma                80.888(3)
_cell_volume                     2929.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5346
_cell_measurement_theta_min      2.5380
_cell_measurement_theta_max      28.4750

_exptl_crystal_description       lump
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.067
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25002
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13741
_reflns_number_gt                9641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²+18.3807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13741
_refine_ls_number_parameters     829
_refine_ls_number_restraints     1267
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.1969
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31322(7) -0.13775(6) 0.21124(3) 0.00755(17) Uani 1 1 d . . . . .
Zn2 Zn -0.01942(7) 0.35742(6) 0.60399(3) 0.00587(16) Uani 1 1 d . . . . .
Zn3 Zn -0.49092(7) -0.15510(6) 0.10544(3) 0.00655(16) Uani 1 1 d . . . . .
Zn4 Zn 0.17305(7) 0.33787(6) 0.71403(3) 0.00556(16) Uani 1 1 d D . . . .
Br1 Br -0.05224(9) -0.58176(7) -0.08376(4) 0.0333(2) Uani 1 1 d . . . . .
Br2 Br 0.39229(9) -0.07753(7) 0.42957(4) 0.0332(2) Uani 1 1 d . . . . .
O1 O -0.3235(5) -0.4417(4) -0.2134(2) 0.0192(11) Uani 1 1 d . . . . .
O2 O -0.1498(5) -0.5785(4) -0.2014(2) 0.0214(12) Uani 1 1 d . . . . .
O3 O 0.0269(4) -0.1528(4) -0.08212(19) 0.0100(9) Uani 1 1 d . U . . .
O4 O -0.3438(4) -0.1539(4) 0.05255(18) 0.0089(9) Uani 1 1 d . . . . .
O5 O -0.2459(4) -0.1849(4) 0.13283(19) 0.0112(10) Uani 1 1 d . . . . .
O6 O 0.2006(4) -0.1054(4) 0.14591(19) 0.0099(9) Uani 1 1 d . . . . .
O7 O 0.3305(4) -0.1270(4) 0.07150(19) 0.0118(10) Uani 1 1 d . . . . .
O8 O 0.4819(4) -0.1724(4) 0.18266(19) 0.0132(10) Uani 1 1 d . . . . .
O9 O 0.2330(4) -0.2610(3) 0.25168(18) 0.0096(9) Uani 1 1 d . . . . .
H9A H 0.279377 -0.287225 0.279164 0.014 Uiso 1 1 d R U . . .
H9B H 0.235357 -0.319715 0.231994 0.014 Uiso 1 1 d R U . . .
O10 O 0.2949(4) -0.0011(4) 0.25744(19) 0.0112(9) Uani 1 1 d . . . . .
O11 O 0.4299(4) -0.1324(4) 0.30756(19) 0.0124(10) Uani 1 1 d . . . . .
O12 O 0.4973(4) 0.3481(3) 0.41287(19) 0.0099(9) Uani 1 1 d . . . . .
O13 O 0.1415(4) 0.3470(3) 0.55615(18) 0.0066(9) Uani 1 1 d . . . . .
O14 O 0.2519(4) 0.3348(4) 0.63417(19) 0.0111(9) Uani 1 1 d . . . . .
O15 O 0.7081(4) 0.3816(4) 0.6370(2) 0.0148(10) Uani 1 1 d . U . . .
O16 O 0.8213(4) 0.3608(4) 0.55933(19) 0.0103(9) Uani 1 1 d . . . . .
O17 O -0.0022(4) 0.3600(4) 0.68231(18) 0.0096(9) Uani 1 1 d . . . . .
O18 O 0.1124(4) 0.3415(4) 0.79616(18) 0.0093(9) Uani 1 1 d . . . . .
H18A H 0.136389 0.274436 0.812318 0.014 Uiso 1 1 d R U . . .
H18B H 0.029719 0.350886 0.797638 0.014 Uiso 1 1 d R U . . .
O19 O 0.3735(4) 0.3051(4) 0.73588(18) 0.0087(9) Uani 1 1 d . . . . .
H19A H 0.413735 0.362583 0.729261 0.013 Uiso 1 1 d DR U . . .
H19B H 0.417565 0.248723 0.719721 0.013 Uiso 1 1 d DR U . . .
O20 O 0.4717(5) 0.5360(4) 0.2836(2) 0.0168(11) Uani 1 1 d . . . . .
H20A H 0.420966 0.511392 0.261642 0.025 Uiso 1 1 d R U . . .
H20B H 0.430086 0.541042 0.313492 0.025 Uiso 1 1 d R U . . .
N1 N -0.4993(5) 0.0375(4) 0.1079(2) 0.0089(11) Uani 1 1 d . . . . .
N2 N -0.4872(5) -0.3492(4) 0.0951(3) 0.0139(12) Uani 1 1 d . . . . .
N3 N -0.0321(5) 0.5518(4) 0.5943(2) 0.0111(12) Uani 1 1 d . . . . .
N4 N 0.0028(5) 0.1603(4) 0.6026(2) 0.0107(11) Uani 1 1 d . . . . .
N5 N 0.1914(5) 0.1432(4) 0.7189(2) 0.0067(10) Uani 1 1 d . . . . .
N6 N 0.1910(5) 0.5271(4) 0.7168(2) 0.0073(11) Uani 1 1 d . . . . .
C1 C -0.2159(6) -0.4784(5) -0.1941(3) 0.0112(12) Uani 1 1 d . U . . .
C2 C -0.1544(6) -0.3958(5) -0.1602(3) 0.0103(11) Uani 1 1 d . U . . .
C3 C -0.1740(6) -0.2769(5) -0.1767(3) 0.0112(12) Uani 1 1 d . U . . .
H3 H -0.227626 -0.251583 -0.206351 0.013 Uiso 1 1 calc R U . . .
C4 C -0.1161(6) -0.1949(5) -0.1505(3) 0.0095(11) Uani 1 1 d . U . . .
H4 H -0.130542 -0.116158 -0.162164 0.011 Uiso 1 1 calc R U . . .
C5 C -0.0367(6) -0.2337(5) -0.1066(3) 0.0092(11) Uani 1 1 d . U . . .
C6 C -0.0183(6) -0.3495(5) -0.0875(3) 0.0105(11) Uani 1 1 d . U . . .
H6 H 0.032199 -0.373597 -0.056829 0.013 Uiso 1 1 calc R U . . .
C7 C -0.0766(6) -0.4295(5) -0.1150(3) 0.0108(12) Uani 1 1 d . U . . .
C8 C 0.0130(6) -0.1500(5) -0.0259(3) 0.0071(10) Uani 1 1 d . U . . .
C9 C 0.1203(6) -0.1369(5) 0.0045(3) 0.0077(11) Uani 1 1 d . U . . .
H9 H 0.199906 -0.133913 -0.012341 0.009 Uiso 1 1 calc R U . . .
C10 C 0.1067(6) -0.1283(5) 0.0605(3) 0.0066(11) Uani 1 1 d . U . . .
C11 C -0.0111(6) -0.1358(5) 0.0857(3) 0.0064(10) Uani 1 1 d . U . . .
H11 H -0.019220 -0.130776 0.123321 0.008 Uiso 1 1 calc R U . . .
C12 C -0.1166(6) -0.1509(5) 0.0550(3) 0.0056(10) Uani 1 1 d . U . . .
C13 C -0.1054(6) -0.1569(5) -0.0012(3) 0.0085(11) Uani 1 1 d . U . . .
H13 H -0.176603 -0.165531 -0.022089 0.010 Uiso 1 1 calc R U . . .
C14 C -0.2438(6) -0.1642(5) 0.0825(3) 0.0063(11) Uani 1 1 d . U . . .
C15 C 0.2216(6) -0.1192(5) 0.0956(3) 0.0067(11) Uani 1 1 d . U . . .
C16 C 0.3731(6) -0.0314(5) 0.2971(3) 0.0092(12) Uani 1 1 d . U . . .
C17 C 0.3974(6) 0.0675(5) 0.3320(3) 0.0079(11) Uani 1 1 d . U . . .
C18 C 0.4085(6) 0.1750(5) 0.3051(3) 0.0084(11) Uani 1 1 d . U . . .
H18 H 0.394317 0.184437 0.267722 0.010 Uiso 1 1 calc R U . . .
C19 C 0.4401(6) 0.2681(5) 0.3328(3) 0.0093(11) Uani 1 1 d . U . . .
H19 H 0.448264 0.338547 0.314045 0.011 Uiso 1 1 calc R U . . .
C20 C 0.4592(6) 0.2548(5) 0.3882(3) 0.0076(11) Uani 1 1 d . U . . .
C21 C 0.4466(6) 0.1488(5) 0.4162(3) 0.0075(11) Uani 1 1 d . U . . .
H21 H 0.458403 0.139751 0.453774 0.009 Uiso 1 1 calc R U . . .
C22 C 0.4163(6) 0.0576(5) 0.3871(3) 0.0084(11) Uani 1 1 d . U . . .
C23 C 0.4886(6) 0.3494(5) 0.4699(3) 0.0072(10) Uani 1 1 d . U . . .
C24 C 0.6012(6) 0.3574(5) 0.4981(3) 0.0079(11) Uani 1 1 d . U . . .
H24 H 0.679076 0.358166 0.479470 0.009 Uiso 1 1 calc R U . . .
C25 C 0.4791(6) 0.3602(5) 0.5812(3) 0.0066(11) Uani 1 1 d . U . . .
H25 H 0.475679 0.362607 0.618962 0.008 Uiso 1 1 calc R U . . .
C26 C 0.3676(6) 0.3525(5) 0.5526(3) 0.0058(10) Uani 1 1 d . U . . .
C27 C 0.3720(6) 0.3484(5) 0.4961(3) 0.0074(11) Uani 1 1 d . U . . .
H27 H 0.297399 0.344929 0.476394 0.009 Uiso 1 1 calc R U . . .
C28 C 0.2434(6) 0.3440(5) 0.5831(3) 0.0055(10) Uani 1 1 d . U . . .
C29 C 0.7160(6) 0.3707(5) 0.5865(3) 0.0097(12) Uani 1 1 d . U . . .
C30 C -0.0923(6) 0.6178(5) 0.6334(3) 0.0123(12) Uani 1 1 d . U . . .
H30 H -0.138235 0.581862 0.660203 0.015 Uiso 1 1 calc R U . . .
C31 C -0.0889(6) 0.7353(5) 0.6354(3) 0.0115(12) Uani 1 1 d . U . . .
H31 H -0.131294 0.776773 0.663574 0.014 Uiso 1 1 calc R U . . .
C32 C -0.0221(6) 0.7941(5) 0.5955(3) 0.0097(11) Uani 1 1 d . U . . .
C33 C 0.0361(6) 0.7260(5) 0.5547(3) 0.0104(11) Uani 1 1 d . U . . .
H33 H 0.080091 0.760273 0.526635 0.012 Uiso 1 1 calc R U . . .
C34 C 0.0295(6) 0.6067(5) 0.5551(3) 0.0092(11) Uani 1 1 d . U . . .
H34 H 0.069555 0.563350 0.527012 0.011 Uiso 1 1 calc R U . . .
C35 C -0.0101(6) 0.9188(5) 0.5983(3) 0.0096(11) Uani 1 1 d . U . . .
C36 C -0.0770(7) 0.9891(6) 0.6374(3) 0.0158(13) Uani 1 1 d . U . . .
H36 H -0.127753 0.955976 0.663295 0.019 Uiso 1 1 calc R U . . .
C37 C -0.0688(7) 0.1062(5) 0.6379(3) 0.0144(13) Uani 1 1 d . U . . .
H37 H -0.115549 0.150213 0.664268 0.017 Uiso 1 1 calc R U . . .
C38 C 0.0704(7) 0.0942(5) 0.5660(3) 0.0133(12) Uani 1 1 d . U . . .
H38 H 0.122783 0.129900 0.541706 0.016 Uiso 1 1 calc R U . . .
C39 C 0.0675(7) 0.9750(5) 0.5618(3) 0.0129(12) Uani 1 1 d . U . . .
H39 H 0.116218 0.933259 0.535322 0.016 Uiso 1 1 calc R U . . .
C40 C 0.1154(6) 0.0888(5) 0.7527(3) 0.0117(12) Uani 1 1 d . U . . .
H40 H 0.059379 0.134245 0.775728 0.014 Uiso 1 1 calc R U . . .
C41 C 0.1158(7) -0.0305(5) 0.7552(3) 0.0136(12) Uani 1 1 d . U . . .
H41 H 0.063589 -0.064333 0.780294 0.016 Uiso 1 1 calc R U . . .
C42 C 0.1965(6) -0.1010(5) 0.7192(3) 0.0084(11) Uani 1 1 d . U . . .
C43 C 0.2739(6) -0.0437(5) 0.6836(3) 0.0098(11) Uani 1 1 d . U . . .
H43 H 0.328583 -0.086070 0.659016 0.012 Uiso 1 1 calc R U . . .
C44 C 0.2687(6) 0.0771(5) 0.6850(3) 0.0106(11) Uani 1 1 d . U . . .
H44 H 0.321527 0.113601 0.661266 0.013 Uiso 1 1 calc R U . . .
C45 C 0.1972(6) -0.2298(5) 0.7187(3) 0.0086(11) Uani 1 1 d . U . . .
C46 C 0.1533(6) -0.2930(5) 0.7635(3) 0.0114(12) Uani 1 1 d . U . . .
H46 H 0.125121 -0.255240 0.795000 0.014 Uiso 1 1 calc R U . . .
C47 C 0.1523(6) 0.5879(5) 0.7604(3) 0.0128(13) Uani 1 1 d . U . . .
H47 H 0.122854 0.547742 0.790661 0.015 Uiso 1 1 calc R U . . .
C48 C 0.2362(6) 0.5875(5) 0.6741(3) 0.0094(11) Uani 1 1 d . U . . .
H48 H 0.267009 0.547242 0.643588 0.011 Uiso 1 1 calc R U . . .
C49 C 0.2383(6) -0.2927(5) 0.6739(3) 0.0093(11) Uani 1 1 d . U . . .
H49 H 0.267908 -0.254403 0.643144 0.011 Uiso 1 1 calc R U . . .
C50 C -0.4577(7) 0.0899(5) 0.1499(3) 0.0141(12) Uani 1 1 d . U . . .
H50 H -0.428916 0.043492 0.180807 0.017 Uiso 1 1 calc R U . . .
C51 C -0.4547(7) 0.2096(6) 0.1504(3) 0.0157(12) Uani 1 1 d . U . . .
H51 H -0.427158 0.242335 0.181147 0.019 Uiso 1 1 calc R U . . .
C52 C -0.4945(6) 0.2797(5) 0.1034(3) 0.0124(12) Uani 1 1 d . U . . .
C53 C -0.5386(6) 0.2243(5) 0.0594(3) 0.0123(12) Uani 1 1 d . U . . .
H53 H -0.566991 0.267619 0.027662 0.015 Uiso 1 1 calc R U . . .
C54 C -0.5396(6) 0.1056(5) 0.0636(3) 0.0130(12) Uani 1 1 d . U . . .
H54 H -0.569772 0.070581 0.034131 0.016 Uiso 1 1 calc R U . . .
C55 C -0.4922(7) 0.4085(5) 0.0998(3) 0.0131(12) Uani 1 1 d . U . . .
C56 C -0.5850(6) 0.4866(5) 0.0707(3) 0.0119(12) Uani 1 1 d . U . . .
H56 H -0.650454 0.459612 0.052054 0.014 Uiso 1 1 calc R U . . .
C57 C -0.5780(7) -0.3956(5) 0.0700(3) 0.0147(14) Uani 1 1 d . U . . .
H57 H -0.641102 -0.344614 0.050603 0.018 Uiso 1 1 calc R U . . .
C58 C -0.3976(7) -0.4250(6) 0.1232(3) 0.0171(14) Uani 1 1 d . U . . .
H58 H -0.332694 -0.395255 0.140915 0.021 Uiso 1 1 calc R U . . .
C59 C -0.3970(7) 0.4559(6) 0.1271(3) 0.0188(13) Uani 1 1 d . U . . .
H59 H -0.334202 0.407176 0.147722 0.023 Uiso 1 1 calc R U . . .
C60 C 0.5956(6) 0.3644(5) 0.5543(3) 0.0061(10) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 1.882(5) . ?
Zn1 O10 1.978(4) . ?
Zn1 O9 1.983(4) . ?
Zn1 O6 1.986(5) . ?
Zn2 O17 1.936(5) . ?
Zn2 O16 2.000(4) 1_455 ?
Zn2 O13 2.033(4) . ?
Zn2 N3 2.231(5) . ?
Zn2 N4 2.258(5) . ?
Zn3 O8 1.919(5) 1_455 ?
Zn3 O4 2.004(4) . ?
Zn3 O7 2.026(5) 1_455 ?
Zn3 N1 2.220(5) . ?
Zn3 N2 2.267(5) . ?
Zn4 O17 1.974(4) . ?
Zn4 O18 2.108(4) . ?
Zn4 O14 2.118(5) . ?
Zn4 O19 2.140(4) . ?
Zn4 N5 2.226(5) . ?
Zn4 N6 2.231(5) . ?
Br1 C7 1.864(6) . ?
Br2 C22 1.881(6) . ?
O1 C1 1.229(8) . ?
O2 C1 1.271(8) . ?
O3 C8 1.389(8) . ?
O3 C5 1.395(7) . ?
O4 C14 1.272(7) . ?
O5 C14 1.247(8) . ?
O6 C15 1.267(8) . ?
O7 C15 1.270(8) . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8510 . ?
O10 C16 1.278(8) . ?
O11 C16 1.238(7) . ?
O12 C20 1.379(7) . ?
O12 C23 1.404(8) . ?
O13 C28 1.256(7) . ?
O14 C28 1.255(8) . ?
O15 C29 1.255(8) . ?
O16 C29 1.273(8) . ?
O18 H18A 0.8550 . ?
O18 H18B 0.8547 . ?
O19 H19A 0.8499 . ?
O19 H19B 0.8501 . ?
O20 H20A 0.8503 . ?
O20 H20B 0.8498 . ?
N1 C50 1.334(8) . ?
N1 C54 1.341(8) . ?
N2 C57 1.334(9) . ?
N2 C58 1.348(9) . ?
N3 C34 1.340(8) . ?
N3 C30 1.346(8) . ?
N4 C38 1.334(8) . ?
N4 C37 1.335(8) . ?
N5 C44 1.337(8) . ?
N5 C40 1.343(8) . ?
N6 C47 1.336(8) . ?
N6 C48 1.352(8) . ?
C1 C2 1.520(9) . ?
C2 C7 1.387(9) . ?
C2 C3 1.397(8) . ?
C3 C4 1.392(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(8) . ?
C6 C7 1.393(9) . ?
C6 H6 0.9300 . ?
C8 C13 1.383(9) . ?
C8 C9 1.387(9) . ?
C9 C10 1.389(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(8) . ?
C10 C15 1.507(9) . ?
C11 C12 1.382(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(9) . ?
C12 C14 1.511(8) . ?
C13 H13 0.9300 . ?
C16 C17 1.520(9) . ?
C17 C22 1.366(9) . ?
C17 C18 1.398(8) . ?
C18 C19 1.387(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.397(8) . ?
C21 C22 1.384(9) . ?
C21 H21 0.9300 . ?
C23 C27 1.373(9) . ?
C23 C24 1.391(9) . ?
C24 C60 1.389(9) . ?
C24 H24 0.9300 . ?
C25 C60 1.385(8) . ?
C25 C26 1.386(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(9) . ?
C26 C28 1.507(8) . ?
C27 H27 0.9300 . ?
C29 C60 1.508(9) . ?
C30 C31 1.370(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.384(9) . ?
C32 C35 1.473(8) . ?
C33 C34 1.391(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.400(9) . ?
C35 C39 1.403(9) . ?
C36 C37 1.372(9) 1_565 ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 C39 1.392(9) 1_545 ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.378(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.414(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.398(9) . ?
C42 C45 1.489(8) . ?
C43 C44 1.393(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C49 1.377(9) . ?
C45 C46 1.402(9) . ?
C46 C47 1.386(9) 1_545 ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.390(8) 1_565 ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.390(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.405(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.403(9) . ?
C52 C55 1.491(9) . ?
C53 C54 1.373(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.393(9) . ?
C55 C59 1.404(10) . ?
C56 C57 1.375(9) 1_565 ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C59 1.375(9) 1_545 ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?

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
O8 Zn1 O10 111.6(2) . . ?
O8 Zn1 O9 120.46(18) . . ?
O10 Zn1 O9 107.04(19) . . ?
O8 Zn1 O6 104.3(2) . . ?
O10 Zn1 O6 111.40(18) . . ?
O9 Zn1 O6 101.43(18) . . ?
O17 Zn2 O16 129.32(19) . 1_455 ?
O17 Zn2 O13 119.44(18) . . ?
O16 Zn2 O13 111.23(18) 1_455 . ?
O17 Zn2 N3 91.72(19) . . ?
O16 Zn2 N3 91.89(19) 1_455 . ?
O13 Zn2 N3 86.86(19) . . ?
O17 Zn2 N4 95.02(19) . . ?
O16 Zn2 N4 86.25(19) 1_455 . ?
O13 Zn2 N4 87.11(18) . . ?
N3 Zn2 N4 172.6(2) . . ?
O8 Zn3 O4 138.95(19) 1_455 . ?
O8 Zn3 O7 105.93(19) 1_455 1_455 ?
O4 Zn3 O7 115.10(19) . 1_455 ?
O8 Zn3 N1 92.4(2) 1_455 . ?
O4 Zn3 N1 87.31(18) . . ?
O7 Zn3 N1 89.03(18) 1_455 . ?
O8 Zn3 N2 92.2(2) 1_455 . ?
O4 Zn3 N2 90.49(19) . . ?
O7 Zn3 N2 87.81(19) 1_455 . ?
N1 Zn3 N2 175.0(2) . . ?
O17 Zn4 O18 96.17(18) . . ?
O17 Zn4 O14 89.18(18) . . ?
O18 Zn4 O14 174.58(18) . . ?
O17 Zn4 O19 170.86(18) . . ?
O18 Zn4 O19 92.61(17) . . ?
O14 Zn4 O19 82.09(17) . . ?
O17 Zn4 N5 93.51(18) . . ?
O18 Zn4 N5 89.79(18) . . ?
O14 Zn4 N5 90.78(18) . . ?
O19 Zn4 N5 83.97(17) . . ?
O17 Zn4 N6 97.27(18) . . ?
O18 Zn4 N6 88.42(18) . . ?
O14 Zn4 N6 90.03(18) . . ?
O19 Zn4 N6 85.47(17) . . ?
N5 Zn4 N6 169.2(2) . . ?
C8 O3 C5 115.2(5) . . ?
C14 O4 Zn3 104.3(4) . . ?
C15 O6 Zn1 132.8(4) . . ?
C15 O7 Zn3 127.9(4) . 1_655 ?
Zn1 O8 Zn3 119.6(2) . 1_655 ?
Zn1 O9 H9A 109.3 . . ?
Zn1 O9 H9B 109.3 . . ?
H9A O9 H9B 104.5 . . ?
C16 O10 Zn1 105.6(4) . . ?
C20 O12 C23 117.7(5) . . ?
C28 O13 Zn2 112.7(4) . . ?
C28 O14 Zn4 153.3(4) . . ?
C29 O16 Zn2 114.8(4) . 1_655 ?
Zn2 O17 Zn4 118.8(2) . . ?
Zn4 O18 H18A 109.8 . . ?
Zn4 O18 H18B 109.5 . . ?
H18A O18 H18B 104.2 . . ?
Zn4 O19 H19A 114.7 . . ?
Zn4 O19 H19B 114.0 . . ?
H19A O19 H19B 104.5 . . ?
H20A O20 H20B 104.5 . . ?
C50 N1 C54 117.2(5) . . ?
C50 N1 Zn3 123.7(4) . . ?
C54 N1 Zn3 118.9(4) . . ?
C57 N2 C58 116.3(6) . . ?
C57 N2 Zn3 125.2(4) . . ?
C58 N2 Zn3 117.7(4) . . ?
C34 N3 C30 117.1(5) . . ?
C34 N3 Zn2 123.9(4) . . ?
C30 N3 Zn2 118.5(4) . . ?
C38 N4 C37 116.8(5) . . ?
C38 N4 Zn2 125.8(4) . . ?
C37 N4 Zn2 117.0(4) . . ?
C44 N5 C40 117.4(5) . . ?
C44 N5 Zn4 121.6(4) . . ?
C40 N5 Zn4 120.7(4) . . ?
C47 N6 C48 116.5(5) . . ?
C47 N6 Zn4 121.2(4) . . ?
C48 N6 Zn4 122.2(4) . . ?
O1 C1 O2 125.5(6) . . ?
O1 C1 C2 117.4(6) . . ?
O2 C1 C2 117.1(6) . . ?
C7 C2 C3 117.0(6) . . ?
C7 C2 C1 125.1(6) . . ?
C3 C2 C1 117.8(6) . . ?
C4 C3 C2 122.4(6) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 O3 118.2(5) . . ?
C6 C5 O3 120.3(6) . . ?
C5 C6 C7 118.8(6) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C2 C7 C6 121.9(6) . . ?
C2 C7 Br1 122.7(5) . . ?
C6 C7 Br1 115.3(5) . . ?
C13 C8 C9 121.2(6) . . ?
C13 C8 O3 120.7(6) . . ?
C9 C8 O3 118.0(5) . . ?
C8 C9 C10 118.8(6) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 C15 118.6(6) . . ?
C9 C10 C15 120.8(6) . . ?
C12 C11 C10 120.0(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 C14 120.2(6) . . ?
C13 C12 C14 119.5(6) . . ?
C8 C13 C12 119.2(6) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
O5 C14 O4 123.4(6) . . ?
O5 C14 C12 119.1(5) . . ?
O4 C14 C12 117.6(5) . . ?
O6 C15 O7 126.5(6) . . ?
O6 C15 C10 117.2(5) . . ?
O7 C15 C10 116.3(6) . . ?
O11 C16 O10 124.9(6) . . ?
O11 C16 C17 119.9(6) . . ?
O10 C16 C17 115.3(5) . . ?
C22 C17 C18 117.6(6) . . ?
C22 C17 C16 125.0(5) . . ?
C18 C17 C16 117.3(6) . . ?
C19 C18 C17 121.7(6) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 O12 116.4(5) . . ?
C19 C20 C21 120.3(6) . . ?
O12 C20 C21 123.3(6) . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C17 C22 C21 122.4(5) . . ?
C17 C22 Br2 122.4(5) . . ?
C21 C22 Br2 115.1(5) . . ?
C27 C23 C24 122.0(6) . . ?
C27 C23 O12 120.8(6) . . ?
C24 C23 O12 117.1(5) . . ?
C60 C24 C23 119.0(6) . . ?
C60 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C60 C25 C26 121.0(6) . . ?
C60 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 C28 119.7(6) . . ?
C27 C26 C28 120.4(6) . . ?
C23 C27 C26 118.7(6) . . ?
C23 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
O14 C28 O13 125.8(6) . . ?
O14 C28 C26 115.9(5) . . ?
O13 C28 C26 118.3(5) . . ?
O15 C29 O16 124.6(6) . . ?
O15 C29 C60 119.7(6) . . ?
O16 C29 C60 115.8(6) . . ?
N3 C30 C31 123.0(6) . . ?
N3 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 115.6(6) . . ?
C33 C32 C35 122.2(6) . . ?
C31 C32 C35 122.2(6) . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
N3 C34 C33 122.7(6) . . ?
N3 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C36 C35 C39 115.8(6) . . ?
C36 C35 C32 121.7(6) . . ?
C39 C35 C32 122.5(6) . . ?
C37 C36 C35 120.9(6) 1_565 . ?
C37 C36 H36 119.6 1_565 . ?
C35 C36 H36 119.6 . . ?
N4 C37 C36 123.3(6) . 1_545 ?
N4 C37 H37 118.3 . . ?
C36 C37 H37 118.3 1_545 . ?
N4 C38 C39 124.1(6) . 1_545 ?
N4 C38 H38 117.9 . . ?
C39 C38 H38 117.9 1_545 . ?
C38 C39 C35 119.0(6) 1_565 . ?
C38 C39 H39 120.5 1_565 . ?
C35 C39 H39 120.5 . . ?
N5 C40 C41 123.7(6) . . ?
N5 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C40 C41 C42 119.3(6) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 116.8(5) . . ?
C43 C42 C45 121.6(6) . . ?
C41 C42 C45 121.6(6) . . ?
C44 C43 C42 119.6(6) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
N5 C44 C43 123.2(6) . . ?
N5 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
C49 C45 C46 116.5(6) . . ?
C49 C45 C42 122.0(6) . . ?
C46 C45 C42 121.5(6) . . ?
C47 C46 C45 119.4(6) 1_545 . ?
C47 C46 H46 120.3 1_545 . ?
C45 C46 H46 120.3 . . ?
N6 C47 C46 124.1(6) . 1_565 ?
N6 C47 H47 117.9 . . ?
C46 C47 H47 117.9 1_565 . ?
N6 C48 C49 122.6(6) . 1_565 ?
N6 C48 H48 118.7 . . ?
C49 C48 H48 118.7 1_565 . ?
C45 C49 C48 120.9(6) . 1_545 ?
C45 C49 H49 119.6 . . ?
C48 C49 H49 119.6 1_545 . ?
N1 C50 C51 124.1(6) . . ?
N1 C50 H50 117.9 . . ?
C51 C50 H50 117.9 . . ?
C50 C51 C52 118.2(7) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C53 C52 C51 117.4(6) . . ?
C53 C52 C55 120.6(6) . . ?
C51 C52 C55 122.0(6) . . ?
C54 C53 C52 119.6(6) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
N1 C54 C53 123.5(7) . . ?
N1 C54 H54 118.3 . . ?
C53 C54 H54 118.3 . . ?
C56 C55 C59 117.3(6) . . ?
C56 C55 C52 122.0(6) . . ?
C59 C55 C52 120.7(6) . . ?
C57 C56 C55 118.7(6) 1_565 . ?
C57 C56 H56 120.6 1_565 . ?
C55 C56 H56 120.6 . . ?
N2 C57 C56 124.8(6) . 1_545 ?
N2 C57 H57 117.6 . . ?
C56 C57 H57 117.6 1_545 . ?
N2 C58 C59 123.4(7) . 1_545 ?
N2 C58 H58 118.3 . . ?
C59 C58 H58 118.3 1_545 . ?
C58 C59 C55 119.4(6) 1_565 . ?
C58 C59 H59 120.3 1_565 . ?
C55 C59 H59 120.3 . . ?
C25 C60 C24 119.4(6) . . ?
C25 C60 C29 119.9(6) . . ?
C24 C60 C29 120.6(6) . . ?

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
O10 Zn1 O8 Zn3 -114.5(3) . . . 1_655 ?
O9 Zn1 O8 Zn3 118.7(3) . . . 1_655 ?
O6 Zn1 O8 Zn3 5.9(3) . . . 1_655 ?
O1 C1 C2 C7 145.2(7) . . . . ?
O2 C1 C2 C7 -36.8(10) . . . . ?
O1 C1 C2 C3 -37.0(9) . . . . ?
O2 C1 C2 C3 141.0(7) . . . . ?
C7 C2 C3 C4 1.7(10) . . . . ?
C1 C2 C3 C4 -176.3(6) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C3 C4 C5 O3 176.5(6) . . . . ?
C8 O3 C5 C4 129.1(6) . . . . ?
C8 O3 C5 C6 -51.9(8) . . . . ?
C4 C5 C6 C7 3.1(10) . . . . ?
O3 C5 C6 C7 -175.9(6) . . . . ?
C3 C2 C7 C6 -1.0(10) . . . . ?
C1 C2 C7 C6 176.8(6) . . . . ?
C3 C2 C7 Br1 174.4(5) . . . . ?
C1 C2 C7 Br1 -7.8(9) . . . . ?
C5 C6 C7 C2 -1.3(10) . . . . ?
C5 C6 C7 Br1 -177.0(5) . . . . ?
C5 O3 C8 C13 -41.5(7) . . . . ?
C5 O3 C8 C9 140.2(5) . . . . ?
C13 C8 C9 C10 -1.3(8) . . . . ?
O3 C8 C9 C10 177.0(5) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C8 C9 C10 C15 177.3(5) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C15 C10 C11 C12 -176.4(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C14 177.5(5) . . . . ?
C9 C8 C13 C12 -0.2(9) . . . . ?
O3 C8 C13 C12 -178.4(5) . . . . ?
C11 C12 C13 C8 1.2(8) . . . . ?
C14 C12 C13 C8 -177.1(5) . . . . ?
Zn3 O4 C14 O5 7.9(7) . . . . ?
Zn3 O4 C14 C12 -172.4(4) . . . . ?
C11 C12 C14 O5 -14.3(8) . . . . ?
C13 C12 C14 O5 164.1(5) . . . . ?
C11 C12 C14 O4 166.1(5) . . . . ?
C13 C12 C14 O4 -15.6(8) . . . . ?
Zn1 O6 C15 O7 -22.2(9) . . . . ?
Zn1 O6 C15 C10 157.4(4) . . . . ?
Zn3 O7 C15 O6 14.5(8) 1_655 . . . ?
Zn3 O7 C15 C10 -165.2(4) 1_655 . . . ?
C11 C10 C15 O6 -8.0(8) . . . . ?
C9 C10 C15 O6 176.3(5) . . . . ?
C11 C10 C15 O7 171.7(5) . . . . ?
C9 C10 C15 O7 -4.0(8) . . . . ?
Zn1 O10 C16 O11 -10.7(8) . . . . ?
Zn1 O10 C16 C17 167.8(4) . . . . ?
O11 C16 C17 C22 -37.0(9) . . . . ?
O10 C16 C17 C22 144.5(6) . . . . ?
O11 C16 C17 C18 139.1(6) . . . . ?
O10 C16 C17 C18 -39.5(8) . . . . ?
C22 C17 C18 C19 1.3(9) . . . . ?
C16 C17 C18 C19 -175.1(6) . . . . ?
C17 C18 C19 C20 -0.9(9) . . . . ?
C18 C19 C20 O12 176.6(5) . . . . ?
C18 C19 C20 C21 -0.1(9) . . . . ?
C23 O12 C20 C19 165.5(5) . . . . ?
C23 O12 C20 C21 -18.0(8) . . . . ?
C19 C20 C21 C22 0.8(9) . . . . ?
O12 C20 C21 C22 -175.6(6) . . . . ?
C18 C17 C22 C21 -0.5(9) . . . . ?
C16 C17 C22 C21 175.5(6) . . . . ?
C18 C17 C22 Br2 175.3(4) . . . . ?
C16 C17 C22 Br2 -8.6(9) . . . . ?
C20 C21 C22 C17 -0.5(9) . . . . ?
C20 C21 C22 Br2 -176.6(5) . . . . ?
C20 O12 C23 C27 -59.1(7) . . . . ?
C20 O12 C23 C24 123.9(6) . . . . ?
C27 C23 C24 C60 0.1(9) . . . . ?
O12 C23 C24 C60 177.1(5) . . . . ?
C60 C25 C26 C27 0.3(8) . . . . ?
C60 C25 C26 C28 178.0(5) . . . . ?
C24 C23 C27 C26 -1.6(9) . . . . ?
O12 C23 C27 C26 -178.5(5) . . . . ?
C25 C26 C27 C23 1.4(8) . . . . ?
C28 C26 C27 C23 -176.3(5) . . . . ?
Zn4 O14 C28 O13 -13.3(13) . . . . ?
Zn4 O14 C28 C26 166.5(6) . . . . ?
Zn2 O13 C28 O14 7.7(7) . . . . ?
Zn2 O13 C28 C26 -172.0(4) . . . . ?
C25 C26 C28 O14 -5.7(8) . . . . ?
C27 C26 C28 O14 172.0(5) . . . . ?
C25 C26 C28 O13 174.1(5) . . . . ?
C27 C26 C28 O13 -8.2(8) . . . . ?
Zn2 O16 C29 O15 2.3(8) 1_655 . . . ?
Zn2 O16 C29 C60 -175.6(4) 1_655 . . . ?
C34 N3 C30 C31 -2.3(10) . . . . ?
Zn2 N3 C30 C31 170.1(5) . . . . ?
N3 C30 C31 C32 0.8(11) . . . . ?
C30 C31 C32 C33 1.1(10) . . . . ?
C30 C31 C32 C35 -176.3(6) . . . . ?
C31 C32 C33 C34 -1.4(9) . . . . ?
C35 C32 C33 C34 176.0(6) . . . . ?
C30 N3 C34 C33 1.9(10) . . . . ?
Zn2 N3 C34 C33 -170.0(5) . . . . ?
C32 C33 C34 N3 -0.1(10) . . . . ?
C33 C32 C35 C36 175.2(6) . . . . ?
C31 C32 C35 C36 -7.5(10) . . . . ?
C33 C32 C35 C39 -4.1(10) . . . . ?
C31 C32 C35 C39 173.2(6) . . . . ?
C39 C35 C36 C37 2.0(10) . . . 1_565 ?
C32 C35 C36 C37 -177.3(7) . . . 1_565 ?
C38 N4 C37 C36 -1.2(11) . . . 1_545 ?
Zn2 N4 C37 C36 172.0(6) . . . 1_545 ?
C37 N4 C38 C39 1.8(10) . . . 1_545 ?
Zn2 N4 C38 C39 -170.7(5) . . . 1_545 ?
C36 C35 C39 C38 -1.5(10) . . . 1_565 ?
C32 C35 C39 C38 177.9(6) . . . 1_565 ?
C44 N5 C40 C41 1.9(10) . . . . ?
Zn4 N5 C40 C41 175.6(5) . . . . ?
N5 C40 C41 C42 -2.4(11) . . . . ?
C40 C41 C42 C43 1.3(10) . . . . ?
C40 C41 C42 C45 -177.7(6) . . . . ?
C41 C42 C43 C44 0.1(10) . . . . ?
C45 C42 C43 C44 179.1(6) . . . . ?
C40 N5 C44 C43 -0.3(10) . . . . ?
Zn4 N5 C44 C43 -174.0(5) . . . . ?
C42 C43 C44 N5 -0.6(10) . . . . ?
C43 C42 C45 C49 -21.4(10) . . . . ?
C41 C42 C45 C49 157.6(7) . . . . ?
C43 C42 C45 C46 160.0(6) . . . . ?
C41 C42 C45 C46 -21.0(10) . . . . ?
C49 C45 C46 C47 -0.6(10) . . . 1_545 ?
C42 C45 C46 C47 178.1(6) . . . 1_545 ?
C48 N6 C47 C46 1.6(10) . . . 1_565 ?
Zn4 N6 C47 C46 -175.9(5) . . . 1_565 ?
C47 N6 C48 C49 -2.5(9) . . . 1_565 ?
Zn4 N6 C48 C49 174.9(5) . . . 1_565 ?
C46 C45 C49 C48 -0.3(9) . . . 1_545 ?
C42 C45 C49 C48 -179.0(6) . . . 1_545 ?
C54 N1 C50 C51 0.5(10) . . . . ?
Zn3 N1 C50 C51 175.6(5) . . . . ?
N1 C50 C51 C52 -1.8(11) . . . . ?
C50 C51 C52 C53 2.0(10) . . . . ?
C50 C51 C52 C55 -178.8(6) . . . . ?
C51 C52 C53 C54 -0.9(10) . . . . ?
C55 C52 C53 C54 179.9(6) . . . . ?
C50 N1 C54 C53 0.7(10) . . . . ?
Zn3 N1 C54 C53 -174.7(5) . . . . ?
C52 C53 C54 N1 -0.5(10) . . . . ?
C53 C52 C55 C56 33.6(10) . . . . ?
C51 C52 C55 C56 -145.6(7) . . . . ?
C53 C52 C55 C59 -148.0(7) . . . . ?
C51 C52 C55 C59 32.8(10) . . . . ?
C59 C55 C56 C57 0.4(10) . . . 1_565 ?
C52 C55 C56 C57 178.9(7) . . . 1_565 ?
C58 N2 C57 C56 -0.5(11) . . . 1_545 ?
Zn3 N2 C57 C56 -170.0(5) . . . 1_545 ?
C57 N2 C58 C59 -0.5(11) . . . 1_545 ?
Zn3 N2 C58 C59 169.9(6) . . . 1_545 ?
C56 C55 C59 C58 -1.4(11) . . . 1_565 ?
C52 C55 C59 C58 -179.8(7) . . . 1_565 ?
C26 C25 C60 C24 -1.8(8) . . . . ?
C26 C25 C60 C29 -179.0(5) . . . . ?
C23 C24 C60 C25 1.6(8) . . . . ?
C23 C24 C60 C29 178.8(5) . . . . ?
O15 C29 C60 C25 -5.7(8) . . . . ?
O16 C29 C60 C25 172.3(5) . . . . ?
O15 C29 C60 C24 177.2(5) . . . . ?
O16 C29 C60 C24 -4.9(8) . . . . ?

_refine_diff_density_max         1.163
_refine_diff_density_min         -2.934
_refine_diff_density_rms         0.204

