# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_bbb
_database_code_depnum_ccdc_archive 'CCDC 1844336'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C138 H118 N4 O33 Zn8'
_chemical_formula_sum            'C138 H118 N4 O33 Zn8'
_chemical_formula_weight         2883.32

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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   21.613(3)
_cell_length_b                   21.613(3)
_cell_length_c                   78.182(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     31627(11)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    65434
_cell_measurement_theta_min      1.206
_cell_measurement_theta_max      25.052

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_F_000             8868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.943
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_T_max  0.7318
_exptl_absorpt_process_details   SADABS
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65434
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         1.206
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_full        25.052
_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             12454
_reflns_number_gt                7124
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1141P)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_abs_structure_details 
;
 Flack x determined using 2729 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12454
_refine_ls_number_parameters     419
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.014

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 0.35471(9) 0.76011(9) 0.12481(2) 0.0541(5) Uani 1 1 d . . . . .
Zn2 Zn 0.3333 0.6667 0.09104(4) 0.0898(11) Uani 1 3 d S T P . .
Zn3 Zn 0.97929(9) 0.90802(9) 0.26053(2) 0.0550(5) Uani 1 1 d . . . . .
Zn4 Zn 1.0000 1.0000 0.29433(4) 0.0931(12) Uani 1 3 d S T P . .
O1 O 0.4371(4) 0.8009(4) 0.14019(10) 0.057(3) Uani 1 1 d . . . . .
O2 O 0.4766(5) 0.7239(6) 0.13893(13) 0.078(3) Uani 1 1 d . . . . .
O3 O 0.7100(6) 1.2067(6) 0.27576(16) 0.095(4) Uani 1 1 d . U . . .
O4 O 0.6542(7) 1.2261(7) 0.25856(17) 0.153(4) Uani 1 1 d . U . . .
O5 O 0.3333 0.6667 0.1160(2) 0.052(4) Uani 1 3 d S T P . .
O6 O 0.8989(6) 0.8661(6) 0.24509(15) 0.089(4) Uani 1 1 d . . . . .
O7 O 0.8548(5) 0.9432(5) 0.24698(14) 0.081(3) Uani 1 1 d . . . . .
O8 O 0.6219(6) 0.4587(6) 0.10989(15) 0.088(4) Uani 1 1 d . U . . .
O9 O 0.6319(4) 0.3952(4) 0.13344(10) 0.078(2) Uani 1 1 d . U . . .
O10 O 1.0000 1.0000 0.26819(17) 0.055(4) Uani 1 3 d S T P . .
C1 C 0.7182(4) 0.9655(5) 0.18794(11) 0.064(4) Uani 1 1 d G . . . .
C2 C 0.7068(4) 1.0059(5) 0.20004(12) 0.067(5) Uani 1 1 d G . . . .
H2 H 0.6636 1.0057 0.2002 0.080 Uiso 1 1 calc R U . . .
C3 C 0.7599(5) 1.0465(5) 0.21185(11) 0.065(4) Uani 1 1 d G . . . .
C4 C 0.8243(4) 1.0469(5) 0.21155(11) 0.074(4) Uani 1 1 d G . . . .
H4 H 0.8598 1.0741 0.2194 0.089 Uiso 1 1 calc R U . . .
C5 C 0.8357(4) 1.0065(6) 0.19944(14) 0.092(5) Uani 1 1 d G U . . .
C6 C 0.7826(5) 0.9658(5) 0.18763(12) 0.085(6) Uani 1 1 d G . . . .
H6 H 0.7902 0.9388 0.1795 0.102 Uiso 1 1 calc R U . . .
C7 C 0.6621(4) 0.9215(4) 0.17461(11) 0.059(4) Uani 1 1 d G . . . .
C8 C 0.6124(5) 0.9409(4) 0.16956(13) 0.082(5) Uani 1 1 d G . . . .
H8 H 0.6184 0.9850 0.1728 0.098 Uiso 1 1 calc R U . . .
C9 C 0.5539(4) 0.8945(5) 0.15969(13) 0.089(6) Uani 1 1 d G . . . .
H9 H 0.5207 0.9075 0.1563 0.107 Uiso 1 1 calc R U . . .
C10 C 0.5451(4) 0.8286(4) 0.15488(11) 0.055(4) Uani 1 1 d G . . . .
C11 C 0.5947(5) 0.8092(4) 0.15993(13) 0.075(4) Uani 1 1 d G U . . .
H11 H 0.5888 0.7651 0.1567 0.090 Uiso 1 1 calc R U . . .
C12 C 0.6532(5) 0.8557(5) 0.16980(13) 0.088(5) Uani 1 1 d G U . . .
H12 H 0.6864 0.8427 0.1732 0.106 Uiso 1 1 calc R U . . .
C13 C 0.4854(7) 0.7841(8) 0.14360(16) 0.044(3) Uani 1 1 d . . . . .
C14 C 0.7435(5) 1.0878(5) 0.22466(11) 0.074(4) Uani 1 1 d G U . . .
C15 C 0.7732(5) 1.0991(5) 0.24092(13) 0.106(6) Uani 1 1 d G U . . .
H15 H 0.8013 1.0793 0.2439 0.127 Uiso 1 1 calc R U . . .
C16 C 0.7610(5) 1.1400(6) 0.25271(9) 0.084(4) Uani 1 1 d G U . . .
H16 H 0.7809 1.1475 0.2636 0.100 Uiso 1 1 calc R U . . .
C17 C 0.7191(5) 1.1696(5) 0.24823(11) 0.077(4) Uani 1 1 d G U . . .
C18 C 0.6894(5) 1.1583(5) 0.23197(12) 0.115(5) Uani 1 1 d G U . . .
H18 H 0.6613 1.1781 0.2290 0.138 Uiso 1 1 calc R U . . .
C19 C 0.7016(5) 1.1174(5) 0.22018(9) 0.086(4) Uani 1 1 d G U . . .
H19 H 0.6817 1.1098 0.2093 0.103 Uiso 1 1 calc R U . . .
C20 C 0.7149(8) 1.2325(9) 0.2577(2) 0.101(5) Uani 1 1 d . U . . .
C21 C 0.9043(7) 1.0058(7) 0.19964(17) 0.079(4) Uani 1 1 d . U . . .
H21A H 0.9344 1.0367 0.2086 0.118 Uiso 1 1 calc R U . . .
H21B H 0.8948 0.9580 0.2017 0.118 Uiso 1 1 calc R U . . .
H21C H 0.9278 1.0222 0.1888 0.118 Uiso 1 1 calc R U . . .
C22 C 0.6156(4) 0.7016(5) 0.19738(10) 0.071(5) Uani 1 1 d G . . . .
C23 C 0.6272(5) 0.6617(6) 0.18518(13) 0.092(6) Uani 1 1 d G U . . .
H23 H 0.6690 0.6593 0.1854 0.111 Uiso 1 1 calc R U . . .
C24 C 0.5764(6) 0.6253(6) 0.17259(11) 0.083(5) Uani 1 1 d G . . . .
C25 C 0.5139(5) 0.6288(5) 0.17219(11) 0.085(5) Uani 1 1 d G . . . .
H25 H 0.4798 0.6044 0.1638 0.103 Uiso 1 1 calc R U . . .
C26 C 0.5022(4) 0.6686(6) 0.18438(14) 0.078(5) Uani 1 1 d G . . . .
C27 C 0.5531(5) 0.7050(5) 0.19698(12) 0.077(5) Uani 1 1 d G . . . .
H27 H 0.5453 0.7317 0.2051 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6793(4) 0.7506(4) 0.20858(11) 0.072(4) Uani 1 1 d G . . . .
C29 C 0.7241(5) 0.7268(4) 0.21467(12) 0.074(4) Uani 1 1 d G U . . .
H29 H 0.7180 0.6831 0.2110 0.089 Uiso 1 1 calc R U . . .
C30 C 0.7781(5) 0.7682(5) 0.22620(12) 0.071(5) Uani 1 1 d G . . . .
H30 H 0.8081 0.7522 0.2303 0.086 Uiso 1 1 calc R U . . .
C31 C 0.7873(4) 0.8334(5) 0.23165(12) 0.071(5) Uani 1 1 d G . . . .
C32 C 0.7424(5) 0.8573(4) 0.22557(13) 0.083(5) Uani 1 1 d G . . . .
H32 H 0.7485 0.9010 0.2292 0.100 Uiso 1 1 calc R U . . .
C33 C 0.6884(5) 0.8159(5) 0.21403(12) 0.071(4) Uani 1 1 d G U . . .
H33 H 0.6584 0.8318 0.2100 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8570(10) 0.8878(10) 0.2419(2) 0.092(6) Uani 1 1 d . . . . .
C35 C 0.5790(5) 0.5707(5) 0.16119(10) 0.084(5) Uani 1 1 d G U . . .
C36 C 0.5700(6) 0.5744(5) 0.14369(11) 0.090(5) Uani 1 1 d G . . . .
H36 H 0.5549 0.6049 0.1395 0.107 Uiso 1 1 calc R U . . .
C37 C 0.5835(6) 0.5325(5) 0.13252(8) 0.100(6) Uani 1 1 d G . . . .
H37 H 0.5775 0.5350 0.1208 0.119 Uiso 1 1 calc R U . . .
C38 C 0.6060(5) 0.4869(5) 0.13885(11) 0.109(6) Uani 1 1 d G U . . .
C39 C 0.6151(4) 0.4833(4) 0.15635(12) 0.086(3) Uani 1 1 d G U . . .
H39 H 0.6301 0.4528 0.1606 0.103 Uiso 1 1 calc R U . . .
C40 C 0.6016(5) 0.5252(5) 0.16752(8) 0.083(3) Uani 1 1 d G U . . .
H40 H 0.6076 0.5227 0.1792 0.100 Uiso 1 1 calc R U . . .
C41 C 0.6344(7) 0.4602(7) 0.12401(17) 0.078(4) Uani 1 1 d . U . . .
C42 C 0.4371(8) 0.6817(8) 0.1815(2) 0.108(5) Uani 1 1 d . U . . .
H42A H 0.4079 0.6520 0.1723 0.162 Uiso 1 1 calc R U . . .
H42B H 0.4091 0.6701 0.1917 0.162 Uiso 1 1 calc R U . . .
H42C H 0.4549 0.7310 0.1786 0.162 Uiso 1 1 calc R U . . .
O11 O 0.3661(8) 0.7061(7) 0.0649(2) 0.040(4) Uani 0.3333 1 d . U P . .


_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 O3 1.919(12) 12_464 ?
Zn1 O1 1.955(8) . ?
Zn1 O5 1.957(6) . ?
Zn1 O2 1.965(11) 2_665 ?
Zn2 O5 1.955(17) . ?
Zn2 O11 2.192(16) 3_565 ?
Zn2 O11 2.192(16) 2_665 ?
Zn2 O11 2.192(16) . ?
Zn2 O4 2.197(14) 12_464 ?
Zn2 O4 2.197(14) 11_444 ?
Zn2 O4 2.197(14) 10_664 ?
Zn3 O10 1.903(5) . ?
Zn3 O6 1.929(11) . ?
Zn3 O7 1.950(9) 2_765 ?
Zn3 O8 1.953(11) 18_554 ?
Zn3 Zn3 3.129(3) 2_765 ?
Zn3 Zn3 3.129(3) 3_675 ?
Zn4 O9 1.888(7) 16_664 ?
Zn4 O9 1.888(8) 17_654 ?
Zn4 O9 1.888(7) 18_554 ?
Zn4 O10 2.044(14) . ?
O1 C13 1.294(13) . ?
O2 C13 1.271(15) . ?
O2 Zn1 1.965(11) 3_565 ?
O3 C20 1.502(19) . ?
O3 Zn1 1.918(12) 18_564 ?
O4 C20 1.249(18) . ?
O4 Zn2 2.197(14) 16_664 ?
O5 Zn1 1.957(6) 2_665 ?
O5 Zn1 1.957(6) 3_565 ?
O6 C34 1.23(2) . ?
O7 C34 1.29(2) . ?
O7 Zn3 1.951(9) 3_675 ?
O8 C41 1.133(16) . ?
O8 Zn3 1.953(11) 12_454 ?
O9 C41 1.563(15) . ?
O9 Zn4 1.888(7) 10_664 ?
O10 Zn3 1.903(5) 2_765 ?
O10 Zn3 1.903(5) 3_675 ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.519(8) . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 C14 1.496(9) . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C21 1.490(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 C11 1.3900 . ?
C10 C13 1.458(14) . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.591(17) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C22 C28 1.525(9) . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 C25 1.3900 . ?
C24 C35 1.502(9) . ?
C25 C26 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 C42 1.584(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 C34 1.588(18) . ?
C32 C33 1.3900 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 C39 1.3900 . ?
C38 C41 1.553(14) . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O11 O11 1.37(2) 3_565 ?
O11 O11 1.37(2) 2_665 ?

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
O3 Zn1 O1 103.2(5) 12_464 . ?
O3 Zn1 O5 119.6(6) 12_464 . ?
O1 Zn1 O5 111.9(4) . . ?
O3 Zn1 O2 105.1(5) 12_464 2_665 ?
O1 Zn1 O2 104.3(4) . 2_665 ?
O5 Zn1 O2 111.4(4) . 2_665 ?
O5 Zn2 O11 158.9(4) . 3_565 ?
O5 Zn2 O11 158.9(4) . 2_665 ?
O11 Zn2 O11 36.4(6) 3_565 2_665 ?
O5 Zn2 O11 158.9(4) . . ?
O11 Zn2 O11 36.4(6) 3_565 . ?
O11 Zn2 O11 36.4(6) 2_665 . ?
O5 Zn2 O4 88.3(4) . 12_464 ?
O11 Zn2 O4 112.9(5) 3_565 12_464 ?
O11 Zn2 O4 82.2(5) 2_665 12_464 ?
O11 Zn2 O4 80.3(5) . 12_464 ?
O5 Zn2 O4 88.3(4) . 11_444 ?
O11 Zn2 O4 82.2(5) 3_565 11_444 ?
O11 Zn2 O4 80.3(5) 2_665 11_444 ?
O11 Zn2 O4 112.9(5) . 11_444 ?
O4 Zn2 O4 119.91(4) 12_464 11_444 ?
O5 Zn2 O4 88.3(4) . 10_664 ?
O11 Zn2 O4 80.3(5) 3_565 10_664 ?
O11 Zn2 O4 112.9(5) 2_665 10_664 ?
O11 Zn2 O4 82.2(5) . 10_664 ?
O4 Zn2 O4 119.91(4) 12_464 10_664 ?
O4 Zn2 O4 119.91(4) 11_444 10_664 ?
O10 Zn3 O6 111.9(4) . . ?
O10 Zn3 O7 112.4(4) . 2_765 ?
O6 Zn3 O7 103.5(5) . 2_765 ?
O10 Zn3 O8 121.6(5) . 18_554 ?
O6 Zn3 O8 102.0(5) . 18_554 ?
O7 Zn3 O8 103.6(4) 2_765 18_554 ?
O10 Zn3 Zn3 34.71(18) . 2_765 ?
O6 Zn3 Zn3 122.7(4) . 2_765 ?
O7 Zn3 Zn3 77.6(4) 2_765 2_765 ?
O8 Zn3 Zn3 134.1(4) 18_554 2_765 ?
O10 Zn3 Zn3 34.71(18) . 3_675 ?
O6 Zn3 Zn3 77.4(3) . 3_675 ?
O7 Zn3 Zn3 126.6(3) 2_765 3_675 ?
O8 Zn3 Zn3 128.9(4) 18_554 3_675 ?
Zn3 Zn3 Zn3 60.0 2_765 3_675 ?
O9 Zn4 O9 114.5(2) 16_664 17_654 ?
O9 Zn4 O9 114.5(2) 16_664 18_554 ?
O9 Zn4 O9 114.5(2) 17_654 18_554 ?
O9 Zn4 O10 103.8(3) 16_664 . ?
O9 Zn4 O10 103.8(3) 17_654 . ?
O9 Zn4 O10 103.8(3) 18_554 . ?
C13 O1 Zn1 132.9(8) . . ?
C13 O2 Zn1 134.3(9) . 3_565 ?
C20 O3 Zn1 111.6(9) . 18_564 ?
C20 O4 Zn2 108.2(11) . 16_664 ?
Zn1 O5 Zn1 108.4(5) 2_665 3_565 ?
Zn1 O5 Zn1 108.4(5) 2_665 . ?
Zn1 O5 Zn1 108.4(5) 3_565 . ?
Zn1 O5 Zn2 110.5(4) 2_665 . ?
Zn1 O5 Zn2 110.5(4) 3_565 . ?
Zn1 O5 Zn2 110.5(4) . . ?
C34 O6 Zn3 127.4(12) . . ?
C34 O7 Zn3 124.9(11) . 3_675 ?
C41 O8 Zn3 120.7(11) . 12_454 ?
C41 O9 Zn4 132.6(7) . 10_664 ?
Zn3 O10 Zn3 110.6(4) 2_765 . ?
Zn3 O10 Zn3 110.6(4) 2_765 3_675 ?
Zn3 O10 Zn3 110.6(4) . 3_675 ?
Zn3 O10 Zn4 108.3(4) 2_765 . ?
Zn3 O10 Zn4 108.3(4) . . ?
Zn3 O10 Zn4 108.3(4) 3_675 . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 121.6(7) . . ?
C6 C1 C7 118.4(7) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C14 117.1(7) . . ?
C4 C3 C14 122.9(7) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C21 120.7(8) . . ?
C4 C5 C21 119.2(8) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C1 120.1(6) . . ?
C12 C7 C1 119.0(6) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C13 122.3(8) . . ?
C9 C10 C13 117.6(8) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O2 C13 O1 119.9(12) . . ?
O2 C13 C10 118.7(11) . . ?
O1 C13 C10 120.8(12) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C3 119.4(8) . . ?
C19 C14 C3 120.5(8) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C20 127.3(9) . . ?
C18 C17 C20 110.9(9) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
O4 C20 O3 91.9(13) . . ?
O4 C20 C17 115.8(14) . . ?
O3 C20 C17 98.3(11) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C28 116.4(7) . . ?
C27 C22 C28 122.6(7) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C35 116.7(8) . . ?
C23 C24 C35 122.3(8) . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C42 121.5(8) . . ?
C25 C26 C42 117.7(9) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C29 C28 C33 120.0 . . ?
C29 C28 C22 119.5(7) . . ?
C33 C28 C22 120.2(7) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 120.4(11) . . ?
C32 C31 C34 118.6(11) . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
O6 C34 O7 131.8(17) . . ?
O6 C34 C31 115.3(16) . . ?
O7 C34 C31 112.4(17) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C24 118.5(7) . . ?
C40 C35 C24 120.7(7) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C41 128.4(8) . . ?
C37 C38 C41 110.0(8) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
O8 C41 C38 127.3(13) . . ?
O8 C41 O9 122.2(12) . . ?
C38 C41 O9 98.0(9) . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.4 . . ?
H42A C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O11 O11 O11 60.001(1) 3_565 2_665 ?
O11 O11 Zn2 71.8(3) 3_565 . ?
O11 O11 Zn2 71.8(3) 2_665 . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.069

# SQUEEZE RESULTS (Version =  21116)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.033 0.448 0.003 18722 4071 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
