# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 2128369'
loop_
_audit_author_name
_audit_author_address
'Teng Zhang' 'Fujian Institute of Research on the Structure of Matter, CAS'
_audit_update_record             
;
2021-12-11 deposited with the CCDC.	2022-01-14 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C180 H192 N36 Ni6 O16 Zn9'
_chemical_formula_sum            'C180 H192 N36 Ni6 O16 Zn9'
_chemical_formula_weight         4056.27
_chemical_absolute_configuration ?
_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'
Ni Ni -3.0029 0.5091 '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      cubic
_space_group_IT_number           210
_space_group_name_H-M_alt        'F 41 3 2'
_space_group_name_Hall           'F 4d 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z'
'x+1/2, -y, -z+1/2'
'z, x, y'
'z+1/2, -x, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y'
'y, z, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+3/4, x+1/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+3/4'
'-x+3/4, z+3/4, y+1/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+1/4, -z+3/4, y+3/4'
'z+3/4, y+1/4, -x+3/4'
'z+1/4, -y+3/4, x+3/4'
'-z+3/4, y+3/4, x+1/4'
'-z+1/4, -y+1/4, -x+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1, z+1'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'z, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1'
'-z, -x+1, y+1'
'-z+1/2, x+1, -y+1/2'
'y, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y, -z+1, x+1'
'y+3/4, x+3/4, -z+5/4'
'-y+1/4, -x+3/4, -z+3/4'
'y+1/4, -x+5/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+5/4'
'-x+3/4, z+5/4, y+3/4'
'-x+1/4, -z+3/4, -y+3/4'
'x+1/4, -z+5/4, y+5/4'
'z+3/4, y+3/4, -x+5/4'
'z+1/4, -y+5/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+1/4, -y+3/4, -x+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y+1/2, z+1'
'-x+1, y+1/2, -z+1/2'
'x+1, -y, -z+1'
'z+1/2, x, y+1/2'
'z+1, -x, -y+1'
'-z+1/2, -x+1/2, y+1'
'-z+1, x+1/2, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1, z+1/2, -x+1/2'
'y+1, -z, -x+1'
'-y+1/2, -z+1/2, x+1'
'y+5/4, x+1/4, -z+5/4'
'-y+3/4, -x+1/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+5/4, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+5/4'
'-x+5/4, z+3/4, y+3/4'
'-x+3/4, -z+1/4, -y+3/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+1/4, -x+5/4'
'z+3/4, -y+3/4, x+5/4'
'-z+5/4, y+3/4, x+3/4'
'-z+3/4, -y+1/4, -x+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1, y+1, -z'
'x+1, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'z+1, -x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1, -y'
'y+1/2, z+1/2, x'
'-y+1, z+1, -x'
'y+1, -z+1/2, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+1/4'
'y+3/4, -x+5/4, z+3/4'
'-y+5/4, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+3/4'
'-x+5/4, z+5/4, y+1/4'
'-x+3/4, -z+3/4, -y+1/4'
'x+3/4, -z+5/4, y+3/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+5/4, x+3/4'
'-z+5/4, y+5/4, x+1/4'
'-z+3/4, -y+3/4, -x+1/4'

_cell_length_a                   37.2420(3)
_cell_length_b                   37.2420(3)
_cell_length_c                   37.2420(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     51653.4(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.056
_cell_measurement_theta_min      3.937
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16720
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            32411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.506
_diffrn_reflns_theta_min         3.937
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.687
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                3043
_reflns_number_total             4271
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.598
_refine_diff_density_min         -5.728
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.56(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.1324
_refine_ls_restrained_S_all      1.555
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3696
_refine_ls_wR_factor_ref         0.4030
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.44176
 0.55824
2. Others
 Fixed Sof: O2(0.3333)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.b Me refined with riding coordinates:
 C11(H11A,H11B,H11C)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C3(H3), C1(H1), C12(H12)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.29738(4) 0.79738(4) 0.29738(4) 0.0730(9) Uani 1 3 d S T P . .
Zn2 Zn 0.29864(4) 0.70136(4) 0.29864(4) 0.0733(9) Uani 1 3 d S T P . .
Ni3 Ni 0.500000 0.72445(8) 0.500000 0.0777(10) Uani 1 2 d S T P . .
Zn4 Zn 0.250000 0.750000 0.250000 0.0871(19) Uani 1 12 d S T P . .
N1 N 0.3321(3) 0.7677(2) 0.3256(3) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.4748(3) 0.7609(3) 0.4780(3) 0.087(3) Uani 1 1 d . . . . .
N2 N 0.3256(2) 0.7312(2) 0.3341(2) 0.0453(18) Uani 1 1 d . . . . .
N3 N 0.4805(4) 0.6891(3) 0.4707(4) 0.080(3) Uani 1 1 d . . . . .
C4 C 0.4126(4) 0.7864(3) 0.4078(4) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.406125 0.807134 0.395444 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4530(6) 0.6909(4) 0.4502(6) 0.099(5) Uani 1 1 d . . . . .
H8 H 0.440135 0.670247 0.444794 0.119 Uiso 1 1 calc R U . . .
C5 C 0.4351(4) 0.7901(3) 0.4394(4) 0.065(3) Uani 1 1 d . . . . .
C2 C 0.3687(4) 0.7522(3) 0.3704(4) 0.069(3) Uani 1 1 d . . . . .
C3 C 0.3492(3) 0.7236(3) 0.3571(4) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.353240 0.700126 0.364699 0.074 Uiso 1 1 calc R U . . .
C1 C 0.3547(4) 0.7798(4) 0.3502(4) 0.071(3) Uani 1 1 d . . . . .
H1 H 0.360457 0.803895 0.353421 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4505(4) 0.7566(4) 0.4539(4) 0.078(4) Uani 1 1 d . . . . .
C10 C 0.4001(4) 0.7532(3) 0.3948(4) 0.070(3) Uani 1 1 d . . . . .
C7 C 0.4423(4) 0.7237(4) 0.4361(5) 0.079(4) Uani 1 1 d . . . . .
C9 C 0.4461(5) 0.8282(3) 0.4525(4) 0.074(4) Uani 1 1 d . . . . .
C11 C 0.4417(10) 0.8279(9) 0.4948(13) 0.21(2) Uani 1 1 d . . . . .
H11A H 0.449024 0.805009 0.504072 0.316 Uiso 1 1 calc R U . . .
H11B H 0.456307 0.846456 0.505094 0.316 Uiso 1 1 calc R U . . .
H11C H 0.416963 0.832098 0.500877 0.316 Uiso 1 1 calc R U . . .
C12 C 0.4066(4) 0.7215(4) 0.4129(4) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.391823 0.701364 0.411659 0.083 Uiso 1 1 calc R U . . .
C13 C 0.4848(7) 0.6520(5) 0.4911(7) 0.127(8) Uani 1 1 d . . . . .
H13A H 0.464865 0.648541 0.507526 0.152 Uiso 1 1 calc R U . . .
H13B H 0.484589 0.632388 0.473877 0.152 Uiso 1 1 calc R U . . .
C14 C 0.4382(7) 0.8580(5) 0.4250(7) 0.125(9) Uani 1 1 d . . . . .
H14A H 0.441434 0.848705 0.401125 0.187 Uiso 1 1 calc R U . . .
H14B H 0.454301 0.877712 0.428783 0.187 Uiso 1 1 calc R U . . .
H14C H 0.413866 0.866049 0.427792 0.187 Uiso 1 1 calc R U . . .
O2 O 0.2806(8) 0.7471(6) 0.2762(8) 0.070(7) Uani 0.3333 1 d . . P . .
C15 C 0.4869(6) 0.8315(5) 0.4385(6) 0.100(6) Uani 1 1 d . . . . .
H15A H 0.498835 0.808830 0.441070 0.151 Uiso 1 1 calc R U . . .
H15B H 0.499354 0.849389 0.452322 0.151 Uiso 1 1 calc R U . . .
H15C H 0.486934 0.838441 0.413621 0.151 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn4 3.056(2) . ?
Zn1 N1 1.998(10) 29_554 ?
Zn1 N1 1.998(10) 81_455 ?
Zn1 N1 1.998(10) . ?
Zn1 O2 2.13(3) . ?
Zn1 O2 2.13(3) 29_554 ?
Zn1 O2 2.13(3) 81_455 ?
Zn2 Zn4 3.138(2) . ?
Zn2 N2 1.998(9) 54_465 ?
Zn2 N2 1.998(9) . ?
Zn2 N2 1.998(9) 36_654 ?
Zn2 O2 2.013(18) 54_465 ?
Zn2 O2 2.013(18) . ?
Zn2 O2 2.013(18) 36_654 ?
Ni3 O1 1.843(10) . ?
Ni3 O1 1.843(11) 75_546 ?
Ni3 N3 1.858(13) . ?
Ni3 N3 1.858(13) 75_546 ?
Zn4 O2 1.50(2) 58 ?
Zn4 O2 1.50(2) 54_465 ?
Zn4 O2 1.50(2) 76_465 ?
Zn4 O2 1.50(2) . ?
Zn4 O2 1.50(2) 29_554 ?
Zn4 O2 1.50(2) 11_465 ?
Zn4 O2 1.50(2) 36_654 ?
Zn4 O2 1.50(2) 79_554 ?
Zn4 O2 1.50(2) 8_556 ?
Zn4 O2 1.50(2) 27_545 ?
Zn4 O2 1.50(2) 81_455 ?
Zn4 O2 1.50(2) 50_564 ?
N1 N2 1.417(12) . ?
N1 C1 1.324(17) . ?
O1 C6 1.286(18) . ?
N2 C3 1.260(15) . ?
N3 C8 1.278(19) . ?
N3 C13 1.59(2) . ?
C4 C5 1.452(18) . ?
C4 C10 1.408(18) . ?
C8 C7 1.39(2) . ?
C5 C6 1.472(18) . ?
C5 C9 1.555(17) . ?
C2 C3 1.381(18) . ?
C2 C1 1.377(19) . ?
C2 C10 1.483(19) . ?
C6 C7 1.426(19) . ?
C10 C12 1.379(18) . ?
C7 C12 1.59(2) . ?
C9 C11 1.58(5) . ?
C9 C14 1.54(2) . ?
C9 C15 1.61(3) . ?
C13 C13 1.32(4) 75_546 ?
O2 O2 1.66(3) 29_554 ?
O2 O2 1.36(4) 54_465 ?
O2 O2 1.66(3) 81_455 ?
O2 O2 1.36(4) 36_654 ?

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
N1 Zn1 Zn4 111.0(3) 81_455 . ?
N1 Zn1 Zn4 111.0(3) . . ?
N1 Zn1 Zn4 111.0(3) 29_554 . ?
N1 Zn1 N1 107.9(3) 29_554 81_455 ?
N1 Zn1 N1 107.9(3) 81_455 . ?
N1 Zn1 N1 107.9(3) 29_554 . ?
N1 Zn1 O2 121.3(9) 81_455 29_554 ?
N1 Zn1 O2 122.7(10) 81_455 . ?
N1 Zn1 O2 121.3(9) 29_554 . ?
N1 Zn1 O2 84.2(6) 81_455 81_455 ?
N1 Zn1 O2 121.3(9) . 81_455 ?
N1 Zn1 O2 122.7(10) . 29_554 ?
N1 Zn1 O2 84.2(6) 29_554 29_554 ?
N1 Zn1 O2 122.7(10) 29_554 81_455 ?
N1 Zn1 O2 84.2(6) . . ?
O2 Zn1 Zn4 26.8(5) 29_554 . ?
O2 Zn1 Zn4 26.8(5) 81_455 . ?
O2 Zn1 Zn4 26.8(5) . . ?
O2 Zn1 O2 46.0(9) 29_554 81_455 ?
O2 Zn1 O2 46.0(9) 81_455 . ?
O2 Zn1 O2 46.0(9) 29_554 . ?
N2 Zn2 Zn4 110.5(2) 54_465 . ?
N2 Zn2 Zn4 110.5(2) 36_654 . ?
N2 Zn2 Zn4 110.5(2) . . ?
N2 Zn2 N2 108.4(2) 36_654 . ?
N2 Zn2 N2 108.4(2) 36_654 54_465 ?
N2 Zn2 N2 108.4(2) 54_465 . ?
N2 Zn2 O2 114.5(10) 36_654 54_465 ?
N2 Zn2 O2 125.6(10) 54_465 36_654 ?
N2 Zn2 O2 125.6(10) 36_654 . ?
N2 Zn2 O2 88.4(8) 54_465 54_465 ?
N2 Zn2 O2 114.5(10) . 36_654 ?
N2 Zn2 O2 125.6(10) . 54_465 ?
N2 Zn2 O2 114.5(10) 54_465 . ?
N2 Zn2 O2 88.4(8) 36_654 36_654 ?
N2 Zn2 O2 88.4(8) . . ?
O2 Zn2 Zn4 22.9(7) . . ?
O2 Zn2 Zn4 22.9(7) 36_654 . ?
O2 Zn2 Zn4 22.9(7) 54_465 . ?
O2 Zn2 O2 39.4(12) 54_465 36_654 ?
O2 Zn2 O2 39.4(13) . 36_654 ?
O2 Zn2 O2 39.4(12) . 54_465 ?
O1 Ni3 O1 85.0(7) 75_546 . ?
O1 Ni3 N3 169.3(6) 75_546 . ?
O1 Ni3 N3 93.6(5) 75_546 75_546 ?
O1 Ni3 N3 93.6(5) . . ?
O1 Ni3 N3 169.3(6) . 75_546 ?
N3 Ni3 N3 89.7(8) . 75_546 ?
O2 Zn4 O2 53.6(14) 81_455 8_556 ?
O2 Zn4 O2 119.96(9) 81_455 76_465 ?
O2 Zn4 O2 119.96(8) 27_545 36_654 ?
O2 Zn4 O2 67.0(14) 58 8_556 ?
O2 Zn4 O2 118.9(4) 29_554 50_564 ?
O2 Zn4 O2 118.9(4) 76_465 8_556 ?
O2 Zn4 O2 82(3) . 76_465 ?
O2 Zn4 O2 53.6(14) . 54_465 ?
O2 Zn4 O2 99(3) . 50_564 ?
O2 Zn4 O2 82(3) 79_554 54_465 ?
O2 Zn4 O2 119.96(8) . 8_556 ?
O2 Zn4 O2 118.9(4) 81_455 54_465 ?
O2 Zn4 O2 119.96(9) 29_554 36_654 ?
O2 Zn4 O2 119.96(8) 58 54_465 ?
O2 Zn4 O2 119.96(8) 79_554 76_465 ?
O2 Zn4 O2 67.0(14) 76_465 54_465 ?
O2 Zn4 O2 53.6(14) 58 76_465 ?
O2 Zn4 O2 171.7(17) 8_556 54_465 ?
O2 Zn4 O2 82(3) 27_545 50_564 ?
O2 Zn4 O2 118.9(4) 27_545 81_455 ?
O2 Zn4 O2 67.0(14) 36_654 50_564 ?
O2 Zn4 O2 67.0(14) . 29_554 ?
O2 Zn4 O2 99(3) 79_554 8_556 ?
O2 Zn4 O2 118.9(4) 11_465 29_554 ?
O2 Zn4 O2 82(3) 81_455 36_654 ?
O2 Zn4 O2 171.7(17) 79_554 29_554 ?
O2 Zn4 O2 171.7(17) 58 36_654 ?
O2 Zn4 O2 119.96(8) 27_545 29_554 ?
O2 Zn4 O2 67.0(14) 11_465 76_465 ?
O2 Zn4 O2 67.0(14) 81_455 29_554 ?
O2 Zn4 O2 99(3) 27_545 76_465 ?
O2 Zn4 O2 118.9(4) . 58 ?
O2 Zn4 O2 53.6(14) 29_554 76_465 ?
O2 Zn4 O2 82(3) 11_465 58 ?
O2 Zn4 O2 118.9(4) 36_654 76_465 ?
O2 Zn4 O2 118.9(4) 79_554 58 ?
O2 Zn4 O2 67.0(14) 79_554 50_564 ?
O2 Zn4 O2 67.0(14) 27_545 58 ?
O2 Zn4 O2 53.6(14) 81_455 50_564 ?
O2 Zn4 O2 99(3) 81_455 58 ?
O2 Zn4 O2 119.96(8) 58 50_564 ?
O2 Zn4 O2 53.6(14) 29_554 58 ?
O2 Zn4 O2 171.7(17) 76_465 50_564 ?
O2 Zn4 O2 53.6(14) . 36_654 ?
O2 Zn4 O2 119.96(8) 11_465 8_556 ?
O2 Zn4 O2 99(3) 11_465 36_654 ?
O2 Zn4 O2 67.0(14) 27_545 8_556 ?
O2 Zn4 O2 67.0(14) 79_554 36_654 ?
O2 Zn4 O2 82(3) 29_554 8_556 ?
O2 Zn4 O2 119.95(8) . 11_465 ?
O2 Zn4 O2 118.9(4) 36_654 8_556 ?
O2 Zn4 O2 118.9(4) . 79_554 ?
O2 Zn4 O2 53.6(14) 50_564 8_556 ?
O2 Zn4 O2 53.6(14) 11_465 79_554 ?
O2 Zn4 O2 67.0(14) 11_465 54_465 ?
O2 Zn4 O2 171.7(17) . 27_545 ?
O2 Zn4 O2 118.9(4) 27_545 54_465 ?
O2 Zn4 O2 53.6(14) 11_465 27_545 ?
O2 Zn4 O2 99(3) 29_554 54_465 ?
O2 Zn4 O2 53.6(14) 79_554 27_545 ?
O2 Zn4 O2 53.6(14) 36_654 54_465 ?
O2 Zn4 O2 67.0(14) . 81_455 ?
O2 Zn4 O2 119.96(8) 50_564 54_465 ?
O2 Zn4 O2 171.7(17) 11_465 81_455 ?
O2 Zn4 O2 119.96(9) 79_554 81_455 ?
O2 Zn4 O2 118.9(4) 11_465 50_564 ?
N2 N1 Zn1 122.6(7) . . ?
C1 N1 Zn1 126.0(8) . . ?
C1 N1 N2 106.2(9) . . ?
C6 O1 Ni3 125.3(10) . . ?
N1 N2 Zn2 118.1(7) . . ?
C3 N2 Zn2 132.4(8) . . ?
C3 N2 N1 104.5(9) . . ?
C8 N3 Ni3 128.7(12) . . ?
C8 N3 C13 114.4(14) . . ?
C13 N3 Ni3 107.4(11) . . ?
C10 C4 C5 123.4(11) . . ?
N3 C8 C7 120.2(15) . . ?
C4 C5 C6 116.2(11) . . ?
C4 C5 C9 119.4(11) . . ?
C6 C5 C9 123.7(12) . . ?
C3 C2 C10 130.9(12) . . ?
C1 C2 C3 100.5(12) . . ?
C1 C2 C10 128.0(12) . . ?
N2 C3 C2 115.9(11) . . ?
N1 C1 C2 111.4(11) . . ?
O1 C6 C5 115.1(12) . . ?
O1 C6 C7 125.5(14) . . ?
C7 C6 C5 118.4(13) . . ?
C4 C10 C2 119.5(11) . . ?
C12 C10 C4 121.9(12) . . ?
C12 C10 C2 114.5(13) . . ?
C8 C7 C6 121.3(16) . . ?
C8 C7 C12 113.6(12) . . ?
C6 C7 C12 118.3(13) . . ?
C5 C9 C11 106.2(16) . . ?
C5 C9 C15 102.5(13) . . ?
C11 C9 C15 114.9(19) . . ?
C14 C9 C5 113.5(13) . . ?
C14 C9 C11 130.3(19) . . ?
C14 C9 C15 84.7(14) . . ?
C10 C12 C7 111.5(12) . . ?
C13 C13 N3 109.2(17) 75_546 . ?
Zn2 O2 Zn1 119.5(11) . . ?
Zn4 O2 Zn1 113.6(11) . . ?
Zn4 O2 Zn2 125.7(15) . . ?
Zn4 O2 O2 56.5(7) . 29_554 ?
Zn4 O2 O2 56.5(7) . 81_455 ?
O2 O2 Zn1 67.0(4) 29_554 . ?
O2 O2 Zn1 138(3) 36_654 . ?
O2 O2 Zn1 160(3) 54_465 . ?
O2 O2 Zn1 67.0(4) 81_455 . ?
O2 O2 Zn2 160(3) 29_554 . ?
O2 O2 Zn2 70.3(6) 36_654 . ?
O2 O2 Zn2 70.3(6) 54_465 . ?
O2 O2 Zn2 140(3) 81_455 . ?
O2 O2 Zn4 63.2(7) 36_654 . ?
O2 O2 Zn4 63.2(7) 54_465 . ?
O2 O2 O2 60.007(8) 36_654 54_465 ?
O2 O2 O2 98(2) 54_465 29_554 ?
O2 O2 O2 59.999(3) 81_455 29_554 ?
O2 O2 O2 117.9(11) 54_465 81_455 ?
O2 O2 O2 81(3) 36_654 81_455 ?
O2 O2 O2 119.0(8) 36_654 29_554 ?

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 N1 N2 Zn2 33.7(10) . . . . ?
Zn1 N1 N2 C3 -168.2(8) . . . . ?
Zn1 N1 C1 C2 165.8(10) . . . . ?
Zn2 N2 C3 C2 163.3(10) . . . . ?
Ni3 O1 C6 C5 -177.9(11) . . . . ?
Ni3 O1 C6 C7 -10(3) . . . . ?
Ni3 N3 C8 C7 26(3) . . . . ?
Ni3 N3 C13 C13 -36(4) . . . 75_546 ?
N1 N2 C3 C2 9.8(15) . . . . ?
O1 Ni3 O1 C6 175.5(19) 75_546 . . . ?
O1 Ni3 N3 C8 -97(3) 75_546 . . . ?
O1 Ni3 N3 C8 -15(2) . . . . ?
O1 Ni3 N3 C13 -158.8(15) . . . . ?
O1 Ni3 N3 C13 119(3) 75_546 . . . ?
O1 C6 C7 C8 18(3) . . . . ?
O1 C6 C7 C12 167.9(16) . . . . ?
N2 N1 C1 C2 11.1(17) . . . . ?
N3 Ni3 O1 C6 -102(3) 75_546 . . . ?
N3 Ni3 O1 C6 6.2(16) . . . . ?
N3 Ni3 N3 C8 155(2) 75_546 . . . ?
N3 Ni3 N3 C13 11.0(13) 75_546 . . . ?
N3 C8 C7 C6 -26(4) . . . . ?
N3 C8 C7 C12 -177.0(19) . . . . ?
C4 C5 C6 O1 169.1(15) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C4 C5 C9 C11 136.7(19) . . . . ?
C4 C5 C9 C14 -13(2) . . . . ?
C4 C5 C9 C15 -102.3(16) . . . . ?
C4 C10 C12 C7 -27(2) . . . . ?
C8 N3 C13 C13 175(3) . . . 75_546 ?
C8 C7 C12 C10 -170.4(18) . . . . ?
C5 C4 C10 C2 160.4(14) . . . . ?
C5 C4 C10 C12 4(2) . . . . ?
C5 C6 C7 C8 -173.6(19) . . . . ?
C5 C6 C7 C12 -24(2) . . . . ?
C2 C10 C12 C7 175.5(13) . . . . ?
C3 C2 C1 N1 -5.4(17) . . . . ?
C3 C2 C10 C4 -172.5(16) . . . . ?
C3 C2 C10 C12 -15(2) . . . . ?
C1 N1 N2 Zn2 -170.5(9) . . . . ?
C1 N1 N2 C3 -12.4(14) . . . . ?
C1 C2 C3 N2 -3.2(17) . . . . ?
C1 C2 C10 C4 19(3) . . . . ?
C1 C2 C10 C12 176.8(16) . . . . ?
C6 C5 C9 C11 -53(2) . . . . ?
C6 C5 C9 C14 157.8(17) . . . . ?
C6 C5 C9 C15 68.1(19) . . . . ?
C6 C7 C12 C10 38(2) . . . . ?
C10 C4 C5 C6 12(2) . . . . ?
C10 C4 C5 C9 -177.3(15) . . . . ?
C10 C2 C3 N2 -173.9(15) . . . . ?
C10 C2 C1 N1 165.6(14) . . . . ?
C9 C5 C6 O1 -2(2) . . . . ?
C9 C5 C6 C7 -170.7(16) . . . . ?
C13 N3 C8 C7 168(2) . . . . ?
O2 Zn4 O2 Zn1 36.8(3) 29_554 . . . ?
O2 Zn4 O2 Zn1 51(4) 58 . . . ?
O2 Zn4 O2 Zn1 -149.5(10) 79_554 . . . ?
O2 Zn4 O2 Zn1 -36.8(3) 81_455 . . . ?
O2 Zn4 O2 Zn1 -80.8(17) 50_564 . . . ?
O2 Zn4 O2 Zn1 148.1(8) 11_465 . . . ?
O2 Zn4 O2 Zn1 -133(4) 36_654 . . . ?
O2 Zn4 O2 Zn1 90.8(18) 76_465 . . . ?
O2 Zn4 O2 Zn1 158(4) 54_465 . . . ?
O2 Zn4 O2 Zn1 -28(4) 8_556 . . . ?
O2 Zn4 O2 Zn2 -102(3) 76_465 . . . ?
O2 Zn4 O2 Zn2 -156(4) 29_554 . . . ?
O2 Zn4 O2 Zn2 18(4) 79_554 . . . ?
O2 Zn4 O2 Zn2 139.7(11) 8_556 . . . ?
O2 Zn4 O2 Zn2 -44(4) 11_465 . . . ?
O2 Zn4 O2 Zn2 -141.6(6) 58 . . . ?
O2 Zn4 O2 Zn2 131(4) 81_455 . . . ?
O2 Zn4 O2 Zn2 87(2) 50_564 . . . ?
O2 Zn4 O2 Zn2 -34.1(2) 54_465 . . . ?
O2 Zn4 O2 Zn2 34.1(2) 36_654 . . . ?
O2 Zn4 O2 O2 73.7(7) 29_554 . . 81_455 ?
O2 Zn4 O2 O2 -68(3) 76_465 . . 54_465 ?
O2 Zn4 O2 O2 54.0(19) 76_465 . . 29_554 ?
O2 Zn4 O2 O2 88(4) 58 . . 81_455 ?
O2 Zn4 O2 O2 165(4) 81_455 . . 54_465 ?
O2 Zn4 O2 O2 -97(4) 36_654 . . 81_455 ?
O2 Zn4 O2 O2 -65(4) 8_556 . . 29_554 ?
O2 Zn4 O2 O2 127.7(16) 76_465 . . 81_455 ?
O2 Zn4 O2 O2 173.8(13) 8_556 . . 54_465 ?
O2 Zn4 O2 O2 -44.0(19) 50_564 . . 81_455 ?
O2 Zn4 O2 O2 -68.2(5) 54_465 . . 36_654 ?
O2 Zn4 O2 O2 -122(4) 29_554 . . 54_465 ?
O2 Zn4 O2 O2 -117.7(15) 50_564 . . 29_554 ?
O2 Zn4 O2 O2 -107.5(4) 58 . . 54_465 ?
O2 Zn4 O2 O2 122(4) 54_465 . . 29_554 ?
O2 Zn4 O2 O2 68.2(5) 36_654 . . 54_465 ?
O2 Zn4 O2 O2 121(2) 50_564 . . 54_465 ?
O2 Zn4 O2 O2 97(4) 81_455 . . 36_654 ?
O2 Zn4 O2 O2 52(4) 79_554 . . 54_465 ?
O2 Zn4 O2 O2 -175.7(9) 58 . . 36_654 ?
O2 Zn4 O2 O2 53(2) 50_564 . . 36_654 ?
O2 Zn4 O2 O2 9(4) 8_556 . . 81_455 ?
O2 Zn4 O2 O2 -175.1(11) 11_465 . . 81_455 ?
O2 Zn4 O2 O2 -16(4) 79_554 . . 36_654 ?
O2 Zn4 O2 O2 -112.7(7) 79_554 . . 81_455 ?
O2 Zn4 O2 O2 111.2(5) 11_465 . . 29_554 ?
O2 Zn4 O2 O2 170(4) 29_554 . . 36_654 ?
O2 Zn4 O2 O2 173.6(14) 79_554 . . 29_554 ?
O2 Zn4 O2 O2 -136(3) 76_465 . . 36_654 ?
O2 Zn4 O2 O2 -73.7(7) 81_455 . . 29_554 ?
O2 Zn4 O2 O2 105.6(9) 8_556 . . 36_654 ?
O2 Zn4 O2 O2 14(4) 58 . . 29_554 ?
O2 Zn4 O2 O2 -10(4) 11_465 . . 54_465 ?
O2 Zn4 O2 O2 -170(4) 36_654 . . 29_554 ?
O2 Zn4 O2 O2 -165(4) 54_465 . . 81_455 ?
O2 Zn4 O2 O2 -79(4) 11_465 . . 36_654 ?

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.44176
2 0.55824

