# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_220191133_sq
_database_code_depnum_ccdc_archive 'CCDC 2071053'
_audit_update_record             
;
2021-03-17 deposited with the CCDC.	2022-01-17 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         
'C256 H160 N40 O34 Zn12, 2(C4 H16 N2) [+ solvent]'
_chemical_formula_sum            'C264 H192 N44 O34 Zn12 [+ solvent]'
_chemical_formula_weight         5309.04

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'
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      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

_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+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   9.9878(11)
_cell_length_b                   42.445(5)
_cell_length_c                   42.607(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18063(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3517
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.976
_exptl_crystal_F_000             5432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.835
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71109
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.303
_diffrn_reflns_theta_max         26.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9374
_reflns_number_gt                5668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_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)+(0.025P)²] 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         9374
_refine_ls_number_parameters     417
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0640
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_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
C1 C 0.1495(2) 0.29249(5) 0.40518(4) 0.0509(5) Uani 1 1 d . . . . .
C2 C 0.1721(2) 0.32408(4) 0.41920(4) 0.0514(5) Uani 1 1 d . . . . .
C3 C 0.2893(2) 0.33120(4) 0.43347(5) 0.0670(6) Uani 1 1 d . . . . .
H3 H 0.361481 0.316634 0.433010 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3037(2) 0.36002(4) 0.44888(4) 0.0621(6) Uani 1 1 d . . . . .
H4 H 0.383957 0.364306 0.460069 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2016(2) 0.38282(4) 0.44814(4) 0.0496(5) Uani 1 1 d . . . . .
C6 C 0.0932(2) 0.37652(4) 0.43143(5) 0.0638(6) Uani 1 1 d . . . . .
H6 H 0.027931 0.392506 0.428308 0.077 Uiso 1 1 calc R U . . .
C7 C 0.0730(2) 0.34666(4) 0.41827(4) 0.0577(6) Uani 1 1 d . . . . .
H7 H -0.010164 0.341903 0.408556 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2214(2) 0.41367(4) 0.46539(4) 0.0456(5) Uani 1 1 d . . . . .
C9 C 0.3023(2) 0.41589(4) 0.49160(4) 0.0502(5) Uani 1 1 d . . . . .
H9 H 0.350345 0.397821 0.498404 0.060 Uiso 1 1 calc R U . . .
C10 C 0.31519(19) 0.44378(4) 0.50820(4) 0.0488(5) Uani 1 1 d . . . . .
H10 H 0.374661 0.445149 0.525552 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2379(2) 0.47038(4) 0.49886(4) 0.0465(5) Uani 1 1 d . . . . .
C12 C 0.16125(18) 0.46802(4) 0.47144(4) 0.0438(5) Uani 1 1 d . . . . .
H12 H 0.116470 0.486063 0.463440 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1508(2) 0.44006(4) 0.45627(4) 0.0524(5) Uani 1 1 d . . . . .
H13 H 0.092696 0.438580 0.438688 0.063 Uiso 1 1 calc R U . . .
C14 C 0.250000 0.500000 0.51694(5) 0.0451(7) Uani 1 2 d S T P . .
C15 C 0.250000 0.500000 0.54856(6) 0.0471(7) Uani 1 2 d S T P . .
C16 C 0.2917(2) 0.52760(4) 0.56850(4) 0.0476(5) Uani 1 1 d . . . . .
C17 C 0.4147(2) 0.54364(4) 0.56167(4) 0.0533(5) Uani 1 1 d . . . . .
H17 H 0.466645 0.537713 0.543953 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4559(2) 0.56715(4) 0.58055(4) 0.0479(5) Uani 1 1 d . . . . .
H18 H 0.538373 0.577154 0.575662 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3870(2) 0.57767(4) 0.60632(4) 0.0486(5) Uani 1 1 d . . . . .
C20 C 0.2648(2) 0.56209(4) 0.61193(4) 0.0519(5) Uani 1 1 d . . . . .
H20 H 0.213129 0.568669 0.629461 0.062 Uiso 1 1 calc R U . . .
C21 C 0.2153(2) 0.53806(4) 0.59380(4) 0.0480(5) Uani 1 1 d . . . . .
H21 H 0.130945 0.528785 0.598382 0.058 Uiso 1 1 calc R U . . .
C22 C 0.4384(2) 0.60184(4) 0.62753(4) 0.0513(5) Uani 1 1 d . . . . .
C23 C 0.5782(2) 0.60602(4) 0.63166(4) 0.0601(6) Uani 1 1 d . . . . .
H23 H 0.639623 0.593356 0.620233 0.072 Uiso 1 1 calc R U . . .
C24 C 0.6243(2) 0.62838(4) 0.65218(4) 0.0556(5) Uani 1 1 d . . . . .
H24 H 0.718291 0.630805 0.654537 0.067 Uiso 1 1 calc R U . . .
C25 C 0.5419(2) 0.64735(4) 0.66939(4) 0.0499(5) Uani 1 1 d D . . . .
C26 C 0.4039(2) 0.64357(4) 0.66573(4) 0.0558(6) Uani 1 1 d . . . . .
H26 H 0.345167 0.656374 0.677778 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3500(2) 0.62191(4) 0.64525(4) 0.0567(6) Uani 1 1 d . . . . .
H27 H 0.255736 0.620229 0.642841 0.068 Uiso 1 1 calc R U . . .
C28 C 0.6007(2) 0.67059(4) 0.69223(4) 0.0528(5) Uani 1 1 d D . . . .
C29 C 0.78289(19) 0.74180(4) 0.67417(4) 0.0490(5) Uani 1 1 d . . . . .
H29 H 0.763219 0.722828 0.663281 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8575(2) 0.78741(4) 0.68482(4) 0.0502(5) Uani 1 1 d . . . . .
C31 C 0.91805(19) 0.81819(4) 0.68663(4) 0.0470(5) Uani 1 1 d . . . . .
C32 C 0.8178(2) 0.82223(4) 0.73497(4) 0.0541(5) Uani 1 1 d . . . . .
H32 H 0.803032 0.835123 0.752867 0.065 Uiso 1 1 calc R U . . .
C33 C 0.77725(19) 0.77751(4) 0.70917(4) 0.0444(5) Uani 1 1 d . . . . .
C34 C 0.8940(4) 0.56272(10) 0.62651(12) 0.0819(15) Uani 0.5 1 d . . P . .
H34A H 0.878247 0.580817 0.612705 0.123 Uiso 0.5 1 calc R U P . .
H34B H 0.813015 0.549720 0.627445 0.123 Uiso 0.5 1 calc R U P . .
H34C H 0.968369 0.550145 0.618259 0.123 Uiso 0.5 1 calc R U P . .
C35 C 0.9818(4) 0.59904(8) 0.66438(11) 0.0758(14) Uani 0.5 1 d . . P . .
H35A H 1.048642 0.605033 0.648622 0.114 Uiso 0.5 1 calc R U P . .
H35B H 1.025860 0.596151 0.684732 0.114 Uiso 0.5 1 calc R U P . .
H35C H 0.914234 0.615688 0.666098 0.114 Uiso 0.5 1 calc R U P . .
N1 N 0.73217(15) 0.74771(3) 0.70280(3) 0.0467(4) Uani 1 1 d . . . . .
N2 N 0.86041(15) 0.76334(3) 0.66206(3) 0.0448(4) Uani 1 1 d . . . . .
N3 N 0.89883(16) 0.83456(3) 0.71346(3) 0.0460(4) Uani 1 1 d . . . . .
N4 N 0.75379(15) 0.79458(3) 0.73541(3) 0.0443(4) Uani 1 1 d . . . . .
N5 N 0.99203(15) 0.83052(3) 0.66247(3) 0.0525(4) Uani 1 1 d . . . . .
H5A H 1.027883 0.849369 0.664299 0.063 Uiso 1 1 calc R U . . .
H5B H 1.003680 0.819582 0.645141 0.063 Uiso 1 1 calc R U . . .
N6 N 0.9253(4) 0.57323(8) 0.65612(8) 0.0732(11) Uani 0.5 1 d . . P . .
H6A H 0.846662 0.572784 0.666881 0.088 Uiso 0.5 1 calc R U P . .
H6B H 0.976882 0.557736 0.664604 0.088 Uiso 0.5 1 calc R U P . .
O1 O 0.04497(14) 0.28881(2) 0.38967(3) 0.0487(3) Uani 1 1 d . . . . .
O2 O 0.23584(15) 0.27310(3) 0.40701(3) 0.0682(4) Uani 1 1 d . . . . .
O3 O 0.72452(15) 0.67193(3) 0.69528(3) 0.0577(4) Uani 1 1 d . . . . .
O4 O 0.52188(13) 0.68833(3) 0.70666(3) 0.0520(3) Uani 1 1 d . . . . .
O5 O 0.500000 0.750000 0.750000 0.0461(6) Uani 1 4 d S T P . .
Zn1 Zn 0.000000 0.250000 0.36949(2) 0.04556(10) Uani 1 2 d S T P . .
Zn2 Zn 0.62460(2) 0.71983(2) 0.72982(2) 0.04561(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.194(2) . ?
C1 O1 1.246(2) . ?
C1 C2 1.485(2) . ?
C2 C3 1.353(2) . ?
C2 C7 1.378(2) . ?
C3 C4 1.396(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.323(2) . ?
C5 C8 1.515(2) . ?
C6 C7 1.400(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.379(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.425(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(2) . ?
C11 C14 1.4793(19) . ?
C12 C13 1.355(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.347(3) . ?
C15 C16 1.506(2) . ?
C15 C16 1.506(2) 2_565 ?
C16 C21 1.394(2) . ?
C16 C17 1.434(2) . ?
C17 C18 1.346(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(2) . ?
C19 C22 1.460(2) . ?
C20 C21 1.371(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.418(3) . ?
C22 C27 1.441(2) . ?
C23 C24 1.370(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(2) . ?
C25 C28 1.5048(10) . ?
C26 C27 1.377(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O3 1.245(2) . ?
C28 O4 1.251(2) . ?
C29 N2 1.305(2) . ?
C29 N1 1.344(2) . ?
C29 H29 0.9500 . ?
C30 C33 1.376(2) . ?
C30 N2 1.409(2) . ?
C30 C31 1.442(2) . ?
C31 N3 1.351(2) . ?
C31 N5 1.371(2) . ?
C32 N3 1.330(2) . ?
C32 N4 1.336(2) . ?
C32 H32 0.9500 . ?
C33 N4 1.3526(19) . ?
C33 N1 1.3699(19) . ?
C34 N6 1.374(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N6 1.282(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N1 Zn2 1.9699(13) . ?
N2 Zn1 2.0178(14) 9_666 ?
N4 Zn2 2.0577(14) 8_466 ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
O1 Zn1 1.9115(11) . ?
O4 Zn2 1.9531(11) . ?
O5 Zn2 1.9819(3) . ?
O5 Zn2 1.9820(2) 8_466 ?
O5 Zn2 1.9820(2) 3_656 ?
O5 Zn2 1.9820(2) 6_565 ?
Zn2 Zn2 3.0252(5) 3_656 ?
Zn2 Zn2 3.0851(5) 8_466 ?

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
O2 C1 O1 123.58(18) . . ?
O2 C1 C2 119.1(2) . . ?
O1 C1 C2 117.01(18) . . ?
C3 C2 C7 118.58(17) . . ?
C3 C2 C1 120.92(18) . . ?
C7 C2 C1 120.50(19) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 121.17(19) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.80(17) . . ?
C6 C5 C8 122.87(18) . . ?
C4 C5 C8 119.30(18) . . ?
C5 C6 C7 121.06(19) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 121.00(19) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C13 C8 C9 118.11(16) . . ?
C13 C8 C5 119.91(17) . . ?
C9 C8 C5 121.84(17) . . ?
C8 C9 C10 121.70(17) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C11 118.96(17) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.20(15) . . ?
C12 C11 C14 122.70(16) . . ?
C10 C11 C14 118.91(16) . . ?
C13 C12 C11 120.16(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 122.53(18) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C15 C14 C11 121.38(10) . 2_565 ?
C15 C14 C11 121.38(10) . . ?
C11 C14 C11 117.2(2) 2_565 . ?
C14 C15 C16 124.34(10) . . ?
C14 C15 C16 124.33(10) . 2_565 ?
C16 C15 C16 111.3(2) . 2_565 ?
C21 C16 C17 118.36(16) . . ?
C21 C16 C15 122.17(16) . . ?
C17 C16 C15 119.47(16) . . ?
C18 C17 C16 119.50(17) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 124.51(18) . . ?
C17 C18 H18 117.7 . . ?
C19 C18 H18 117.7 . . ?
C18 C19 C20 114.70(16) . . ?
C18 C19 C22 123.22(18) . . ?
C20 C19 C22 121.99(16) . . ?
C21 C20 C19 124.49(17) . . ?
C21 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
C20 C21 C16 118.35(18) . . ?
C20 C21 H21 120.8 . . ?
C16 C21 H21 120.8 . . ?
C23 C22 C27 117.66(17) . . ?
C23 C22 C19 120.72(17) . . ?
C27 C22 C19 121.62(19) . . ?
C24 C23 C22 119.77(19) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 123.3(2) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
C24 C25 C26 117.84(15) . . ?
C24 C25 C28 119.97(19) . . ?
C26 C25 C28 122.16(18) . . ?
C27 C26 C25 122.21(17) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C22 119.19(19) . . ?
C26 C27 H27 120.4 . . ?
C22 C27 H27 120.4 . . ?
O3 C28 O4 123.13(14) . . ?
O3 C28 C25 118.99(19) . . ?
O4 C28 C25 117.84(18) . . ?
N2 C29 N1 116.87(15) . . ?
N2 C29 H29 121.6 . . ?
N1 C29 H29 121.6 . . ?
C33 C30 N2 108.03(14) . . ?
C33 C30 C31 118.72(16) . . ?
N2 C30 C31 133.24(17) . . ?
N3 C31 N5 121.04(15) . . ?
N3 C31 C30 116.83(17) . . ?
N5 C31 C30 122.14(16) . . ?
N3 C32 N4 130.24(17) . . ?
N3 C32 H32 114.9 . . ?
N4 C32 H32 114.9 . . ?
N4 C33 N1 126.97(15) . . ?
N4 C33 C30 124.07(15) . . ?
N1 C33 C30 108.90(14) . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C35 H35A 109.5 . . ?
N6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 N1 C33 103.18(14) . . ?
C29 N1 Zn2 128.59(12) . . ?
C33 N1 Zn2 128.20(11) . . ?
C29 N2 C30 102.91(14) . . ?
C29 N2 Zn1 118.49(11) . 9_666 ?
C30 N2 Zn1 132.56(12) . 9_666 ?
C32 N3 C31 117.86(15) . . ?
C32 N4 C33 112.09(15) . . ?
C32 N4 Zn2 124.81(12) . 8_466 ?
C33 N4 Zn2 122.99(11) . 8_466 ?
C31 N5 H5A 120.0 . . ?
C31 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C35 N6 C34 129.0(4) . . ?
C35 N6 H6A 105.0 . . ?
C34 N6 H6A 105.0 . . ?
C35 N6 H6B 105.0 . . ?
C34 N6 H6B 105.0 . . ?
H6A N6 H6B 105.9 . . ?
C1 O1 Zn1 122.95(12) . . ?
C28 O4 Zn2 109.26(11) . . ?
Zn2 O5 Zn2 102.208(15) . 8_466 ?
Zn2 O5 Zn2 99.490(14) . 3_656 ?
Zn2 O5 Zn2 128.582(14) 8_466 3_656 ?
Zn2 O5 Zn2 128.584(13) . 6_565 ?
Zn2 O5 Zn2 99.490(13) 8_466 6_565 ?
Zn2 O5 Zn2 102.210(15) 3_656 6_565 ?
O1 Zn1 O1 126.53(7) 6_455 . ?
O1 Zn1 N2 112.28(6) 6_455 14_446 ?
O1 Zn1 N2 102.72(5) . 14_446 ?
O1 Zn1 N2 102.72(5) 6_455 9_666 ?
O1 Zn1 N2 112.28(6) . 9_666 ?
N2 Zn1 N2 96.46(8) 14_446 9_666 ?
O4 Zn2 N1 113.73(5) . . ?
O4 Zn2 O5 109.37(4) . . ?
N1 Zn2 O5 101.99(4) . . ?
O4 Zn2 N4 119.33(5) . 8_466 ?
N1 Zn2 N4 104.92(6) . 8_466 ?
O5 Zn2 N4 105.87(4) . 8_466 ?
O4 Zn2 Zn2 81.66(4) . 3_656 ?
N1 Zn2 Zn2 141.35(4) . 3_656 ?
O5 Zn2 Zn2 40.256(7) . 3_656 ?
N4 Zn2 Zn2 96.12(4) 8_466 3_656 ?
O4 Zn2 Zn2 148.22(4) . 8_466 ?
N1 Zn2 Zn2 80.03(4) . 8_466 ?
O5 Zn2 Zn2 38.897(7) . 8_466 ?
N4 Zn2 Zn2 81.11(4) 8_466 8_466 ?
Zn2 Zn2 Zn2 71.532(8) 3_656 8_466 ?

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
O2 C1 C2 C3 1.0(3) . . . . ?
O1 C1 C2 C3 -172.75(18) . . . . ?
O2 C1 C2 C7 -178.15(19) . . . . ?
O1 C1 C2 C7 8.1(3) . . . . ?
C7 C2 C3 C4 4.8(3) . . . . ?
C1 C2 C3 C4 -174.32(18) . . . . ?
C2 C3 C4 C5 -4.3(3) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 C8 179.58(18) . . . . ?
C4 C5 C6 C7 8.0(3) . . . . ?
C8 C5 C6 C7 -173.93(17) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C1 C2 C7 C6 179.95(18) . . . . ?
C5 C6 C7 C2 -7.6(3) . . . . ?
C6 C5 C8 C13 -21.8(3) . . . . ?
C4 C5 C8 C13 156.22(18) . . . . ?
C6 C5 C8 C9 153.9(2) . . . . ?
C4 C5 C8 C9 -28.1(3) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
C5 C8 C9 C10 -176.88(17) . . . . ?
C8 C9 C10 C11 3.1(3) . . . . ?
C9 C10 C11 C12 -5.8(3) . . . . ?
C9 C10 C11 C14 178.98(16) . . . . ?
C10 C11 C12 C13 6.8(3) . . . . ?
C14 C11 C12 C13 -178.24(16) . . . . ?
C11 C12 C13 C8 -5.0(3) . . . . ?
C9 C8 C13 C12 2.0(3) . . . . ?
C5 C8 C13 C12 177.88(18) . . . . ?
C12 C11 C14 C15 140.35(14) . . . . ?
C10 C11 C14 C15 -44.70(18) . . . . ?
C12 C11 C14 C11 -39.65(13) . . . 2_565 ?
C10 C11 C14 C11 135.30(18) . . . 2_565 ?
C11 C14 C15 C16 -14.08(13) 2_565 . . . ?
C11 C14 C15 C16 165.92(13) . . . . ?
C11 C14 C15 C16 165.92(13) 2_565 . . 2_565 ?
C11 C14 C15 C16 -14.08(13) . . . 2_565 ?
C14 C15 C16 C21 132.60(13) . . . . ?
C16 C15 C16 C21 -47.40(13) 2_565 . . . ?
C14 C15 C16 C17 -48.06(18) . . . . ?
C16 C15 C16 C17 131.94(18) 2_565 . . . ?
C21 C16 C17 C18 3.1(3) . . . . ?
C15 C16 C17 C18 -176.23(16) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C17 C18 C19 C22 175.87(18) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C22 C19 C20 C21 -176.27(18) . . . . ?
C19 C20 C21 C16 1.7(3) . . . . ?
C17 C16 C21 C20 -3.4(3) . . . . ?
C15 C16 C21 C20 175.93(16) . . . . ?
C18 C19 C22 C23 -28.2(3) . . . . ?
C20 C19 C22 C23 148.3(2) . . . . ?
C18 C19 C22 C27 152.67(18) . . . . ?
C20 C19 C22 C27 -30.9(3) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C19 C22 C23 C24 -178.60(16) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C23 C24 C25 C28 177.92(17) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C28 C25 C26 C27 -178.79(17) . . . . ?
C25 C26 C27 C22 1.6(3) . . . . ?
C23 C22 C27 C26 -1.4(3) . . . . ?
C19 C22 C27 C26 177.74(17) . . . . ?
C24 C25 C28 O3 -0.7(3) . . . . ?
C26 C25 C28 O3 177.16(18) . . . . ?
C24 C25 C28 O4 177.36(17) . . . . ?
C26 C25 C28 O4 -4.8(3) . . . . ?
C33 C30 C31 N3 4.4(3) . . . . ?
N2 C30 C31 N3 -176.38(19) . . . . ?
C33 C30 C31 N5 -175.70(17) . . . . ?
N2 C30 C31 N5 3.5(3) . . . . ?
N2 C30 C33 N4 178.78(16) . . . . ?
C31 C30 C33 N4 -1.8(3) . . . . ?
N2 C30 C33 N1 1.4(2) . . . . ?
C31 C30 C33 N1 -179.20(16) . . . . ?
N2 C29 N1 C33 3.4(2) . . . . ?
N2 C29 N1 Zn2 -174.58(13) . . . . ?
N4 C33 N1 C29 179.99(18) . . . . ?
C30 C33 N1 C29 -2.7(2) . . . . ?
N4 C33 N1 Zn2 -2.0(3) . . . . ?
C30 C33 N1 Zn2 175.28(13) . . . . ?
N1 C29 N2 C30 -2.6(2) . . . . ?
N1 C29 N2 Zn1 153.49(13) . . . 9_666 ?
C33 C30 N2 C29 0.6(2) . . . . ?
C31 C30 N2 C29 -178.7(2) . . . . ?
C33 C30 N2 Zn1 -150.45(14) . . . 9_666 ?
C31 C30 N2 Zn1 30.3(3) . . . 9_666 ?
N4 C32 N3 C31 3.6(3) . . . . ?
N5 C31 N3 C32 175.03(17) . . . . ?
C30 C31 N3 C32 -5.1(3) . . . . ?
N3 C32 N4 C33 -0.8(3) . . . . ?
N3 C32 N4 Zn2 -177.14(15) . . . 8_466 ?
N1 C33 N4 C32 176.83(18) . . . . ?
C30 C33 N4 C32 0.0(3) . . . . ?
N1 C33 N4 Zn2 -6.8(3) . . . 8_466 ?
C30 C33 N4 Zn2 176.34(15) . . . 8_466 ?
O2 C1 O1 Zn1 5.8(3) . . . . ?
C2 C1 O1 Zn1 179.22(12) . . . . ?
O3 C28 O4 Zn2 6.1(2) . . . . ?
C25 C28 O4 Zn2 -171.87(12) . . . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.032




