# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_liu-1_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2166075'
loop_
_audit_author_name
_audit_author_address
'Min Liu'
;liaoning normal university
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6392)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.08(C648 H324 N72 O492 Zn84)'
_chemical_formula_sum            'C54 H30 N6 O41 Zn7'
_chemical_formula_weight         1876.43
_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 0.0033 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'

_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      trigonal
_space_group_IT_number           155
_space_group_name_H-M_alt        'R 3 2'
_space_group_name_Hall           'R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'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+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'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+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   27.7201(4)
_cell_length_b                   27.7201(4)
_cell_length_c                   67.9002(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     45184.7(17)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    298.42
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.828
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11208
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_av_unetI/netI     0.2047
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            32990
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.015
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      298.42
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                5460
_reflns_number_total             17229
_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    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.606
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         17229
_refine_ls_number_restraints     664
_refine_ls_R_factor_all          0.2590
_refine_ls_R_factor_gt           0.1143
_refine_ls_restrained_S_all      0.946
_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          0.2833
_refine_ls_wR_factor_ref         0.3870
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.55293
 0.44707
2. Restrained distances
 C6_$2-N4 = N4-C6
 1.39 with sigma of 0.02
 C6_$1-N4_$2 = N4-C6
 1.39 with sigma of 0.02
 N4-C6 = C6_$2-N4
 1.39 with sigma of 0.02
 N4-C6 = C6_$1-N4_$2
 1.39 with sigma of 0.02
 N4-C6 = C6-N4_$1
 1.39 with sigma of 0.02
 C6-N4_$1 = N4-C6
 1.39 with sigma of 0.02
 N4-N4_$1
 2.408 with sigma of 0.04
 C6-C6_$1
 2.408 with sigma of 0.04
 N4_$1-N4_$2
 2.408 with sigma of 0.04
 C6_$1-C6_$2
 2.408 with sigma of 0.04
 N4_$2-N4
 2.408 with sigma of 0.04
 C6_$2-C6
 2.408 with sigma of 0.04
3. Restrained planarity
 N4_$1, N4, N4_$2, C6_$2, C6_$1, C6
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O9 \\sim O10 \\sim N4 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
Zn2 \\sim O21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Zn6 \\sim O1 \\sim O2 \\sim O3 \\sim O4: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002 within 2A
6.a Rotating group:
 O12(H12A,H12B), O21(H21A,H21B), O28(H28A,H28B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C4(H4), C7(H7), C17(H17), C15(H15), C13(H13), C21(H21), C25(H25),
 C23(H23), C34(H34), C32(H32), C30(H30)
6.c Fitted hexagon refined as free rotating group:
 N1(C19,N3,C18,N2,C28), C9(C8,C3,C4,C5,C7), C12(C17,C16,C15,C14,C13), C21(C20,
 C25,C24,C23,C22), C34(C33,C32,C31,C30,C29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.666667 0.333333 0.45997(6) 0.1011(14) Uani 1 3 d S TU P . .
Zn2 Zn 0.666667 0.333333 0.51198(7) 0.1203(16) Uani 1 3 d S TU P . .
Zn3 Zn 0.72652(9) 0.86341(15) 0.56837(3) 0.0847(7) Uani 1 1 d . U . . .
Zn4 Zn 1.18738(15) 0.81202(14) 0.59389(3) 0.0766(7) Uani 1 1 d . U . . .
Zn5 Zn 1.16494(17) 0.83561(17) 0.70879(4) 0.0991(9) Uani 1 1 d . U . . .
Zn6 Zn 1.09528(19) 0.90484(19) 0.72619(4) 0.1169(10) Uani 1 1 d . U . . .
O1 O 1.0691(14) 0.9057(14) 0.7525(4) 0.233(10) Uani 1 1 d . U . . .
O2 O 1.1056(8) 0.9795(8) 0.7273(3) 0.129(2) Uani 1 1 d . U . . .
O3 O 1.0182(11) 0.8813(13) 0.7163(6) 0.238(11) Uani 1 1 d . U . . .
O4 O 1.0508(10) 0.8228(12) 0.7301(5) 0.205(10) Uani 1 1 d . U . . .
O5 O 1.1023(11) 0.7742(10) 0.7212(4) 0.150(8) Uani 1 1 d . U . . .
O6 O 1.2111(11) 0.8023(11) 0.6992(3) 0.147(7) Uani 1 1 d . U . . .
O7 O 1.1460(10) 0.8609(10) 0.6854(2) 0.121(5) Uani 1 1 d . U . . .
O8 O 1.1179(10) 0.9179(8) 0.6979(3) 0.151(7) Uani 1 1 d . U . . .
O9 O 1.1031(7) 1.0198(6) 0.6402(3) 0.100(4) Uani 1 1 d . U . . .
O10 O 1.1354(7) 0.8942(7) 0.5941(3) 0.119(5) Uani 1 1 d . U . . .
O11 O 1.1555(10) 0.8415(10) 0.6138(2) 0.114(4) Uani 1 1 d . U . . .
O12 O 1.2199(9) 0.7775(10) 0.6110(2) 0.118(5) Uani 1 1 d . U . . .
H12A H 1.251989 0.795761 0.621542 0.176 Uiso 1 1 d GR . . . .
H12B H 1.209121 0.735448 0.612352 0.176 Uiso 1 1 d GR . . . .
O13 O 1.1097(9) 0.7488(9) 0.5895(3) 0.127(7) Uani 1 1 d . U . . .
O14 O 1.0709(8) 0.7960(10) 0.5777(3) 0.132(7) Uani 1 1 d . U . . .
O15 O 0.8635(7) 0.6635(7) 0.5808(3) 0.108(5) Uani 1 1 d . U . . .
O16 O 0.8616(7) 0.5997(8) 0.5188(3) 0.116(5) Uani 1 1 d . U . . .
O17 O 0.8493(8) 0.6676(8) 0.4509(3) 0.124(7) Uani 1 1 d . U . . .
O18 O 0.7969(10) 0.5909(6) 0.4338(2) 0.112(4) Uani 1 1 d . U . . .
O19 O 0.7169(11) 0.4053(8) 0.4984(3) 0.169(10) Uani 1 1 d . U . . .
O20 O 0.7104(11) 0.4116(7) 0.4659(3) 0.131(6) Uani 1 1 d . U . . .
O21 O 0.7302(8) 0.3459(7) 0.5265(3) 0.133(3) Uani 1 1 d . U . . .
H21A H 0.735962 0.351050 0.540489 0.199 Uiso 1 1 d GR . . . .
H21B H 0.764685 0.349471 0.522100 0.199 Uiso 1 1 d GR . . . .
O22 O 0.666667 0.333333 0.4296(4) 0.149(10) Uani 1 3 d S TU P . .
O23 O 0.7149(8) 0.6195(8) 0.5403(2) 0.113(5) Uani 1 1 d . U . . .
O24 O 1.1661(9) 0.9241(9) 0.7383(3) 0.148(7) Uani 1 1 d . U . . .
O25 O 1.2156(8) 0.8923(8) 0.7256(3) 0.105(5) Uani 1 1 d . U . . .
O26 O 0.6388(8) 0.7465(7) 0.5907(3) 0.101(6) Uani 1 1 d . U . . .
O27 O 0.7033(8) 0.7824(8) 0.5670(3) 0.111(6) Uani 1 1 d . U . . .
O28 O 0.7915(7) 0.8969(11) 0.5520(3) 0.146(6) Uani 1 1 d . U . . .
H28A H 0.825735 0.893980 0.552510 0.219 Uiso 1 1 d GR . . . .
H28B H 0.800180 0.922830 0.540660 0.219 Uiso 1 1 d GR . . . .
N1 N 0.7873(6) 0.6103(6) 0.52818(16) 0.089(5) Uani 1 1 d . U . . .
C19 C 0.7631(6) 0.6249(7) 0.5433(2) 0.102(7) Uani 1 1 d G U . . .
N3 N 0.7893(6) 0.6412(6) 0.56148(18) 0.086(5) Uani 1 1 d G U . . .
C18 C 0.8397(6) 0.6429(6) 0.56460(16) 0.098(7) Uani 1 1 d G U . . .
N2 N 0.8639(6) 0.6284(7) 0.5495(2) 0.085(5) Uani 1 1 d G U . . .
C28 C 0.8377(6) 0.6121(6) 0.53131(17) 0.093(6) Uani 1 1 d G U . . .
N4 N 1.0448(6) 1.0538(6) 0.6401(2) 0.096(5) Uani 1 1 d D U . . .
C1 C 1.0640(19) 0.7820(18) 0.7280(8) 0.189(13) Uani 1 1 d . U . . .
C2 C 1.1309(14) 0.8951(12) 0.6839(4) 0.123(8) Uani 1 1 d . U . . .
C6 C 1.0533(6) 1.0088(8) 0.6402(3) 0.101(5) Uani 1 1 d D U . . .
C9 C 1.1340(7) 0.9074(6) 0.6286(2) 0.101(4) Uani 1 1 d . U . . .
C8 C 1.1391(7) 0.8913(6) 0.6476(3) 0.102(5) Uani 1 1 d G U . . .
H8 H 1.148804 0.864007 0.649362 0.123 Uiso 1 1 calc R . . . .
C3 C 1.1297(7) 0.9161(7) 0.6638(2) 0.105(5) Uani 1 1 d G U . . .
C4 C 1.1153(7) 0.9570(7) 0.6611(2) 0.107(5) Uani 1 1 d G U . . .
H4 H 1.108996 0.973561 0.671968 0.128 Uiso 1 1 calc R . . . .
C5 C 1.1102(7) 0.9731(6) 0.6422(3) 0.105(4) Uani 1 1 d G U . . .
C7 C 1.1195(7) 0.9483(7) 0.6260(2) 0.101(5) Uani 1 1 d G U . . .
H7 H 1.116129 0.959077 0.613302 0.121 Uiso 1 1 calc R . . . .
C10 C 1.1471(12) 0.8814(12) 0.6116(4) 0.112(5) Uani 1 1 d . U . . .
C11 C 1.0636(14) 0.7505(15) 0.5851(5) 0.117(9) Uani 1 1 d . U . . .
C12 C 1.0098(6) 0.7018(7) 0.5871(3) 0.097(6) Uani 1 1 d . U . . .
C17 C 1.0043(7) 0.6532(8) 0.5951(3) 0.123(9) Uani 1 1 d G U . . .
H17 H 1.035836 0.651535 0.598696 0.148 Uiso 1 1 calc R . . . .
C16 C 0.9517(8) 0.6070(6) 0.5977(3) 0.100(6) Uani 1 1 d G U . . .
C15 C 0.9046(6) 0.6094(7) 0.5923(3) 0.119(8) Uani 1 1 d G U . . .
H15 H 0.869374 0.578485 0.594080 0.143 Uiso 1 1 calc R . . . .
C14 C 0.9101(6) 0.6581(8) 0.5843(3) 0.120(8) Uani 1 1 d G U . . .
C13 C 0.9627(7) 0.7043(7) 0.5817(3) 0.119(8) Uani 1 1 d G U . . .
H13 H 0.966422 0.736839 0.576344 0.143 Uiso 1 1 calc R . . . .
C21 C 0.6573(8) 0.5855(6) 0.5677(3) 0.109(7) Uani 1 1 d . U . . .
H21 H 0.655110 0.551288 0.565595 0.131 Uiso 1 1 calc R . . . .
C20 C 0.6912(7) 0.6307(8) 0.5557(2) 0.112(7) Uani 1 1 d G U . . .
C25 C 0.6945(7) 0.6818(6) 0.5589(2) 0.120(8) Uani 1 1 d G U . . .
H25 H 0.717124 0.712022 0.550874 0.144 Uiso 1 1 calc R . . . .
C24 C 0.6640(7) 0.6878(5) 0.5740(3) 0.091(6) Uani 1 1 d G U . . .
C23 C 0.6302(7) 0.6426(7) 0.5859(2) 0.100(7) Uani 1 1 d G U . . .
H23 H 0.609819 0.646602 0.596039 0.120 Uiso 1 1 calc R . . . .
C22 C 0.6269(7) 0.5915(6) 0.5828(2) 0.085(6) Uani 1 1 d G U . . .
C26 C 1.2141(15) 0.9267(15) 0.7364(5) 0.132(9) Uani 1 1 d . U . . .
C27 C 0.6659(13) 0.7418(13) 0.5769(5) 0.103(7) Uani 1 1 d . U . . .
C34 C 0.8393(7) 0.6072(6) 0.4847(3) 0.109(7) Uani 1 1 d . U . . .
H34 H 0.863380 0.645521 0.485014 0.131 Uiso 1 1 calc R . . . .
C33 C 0.8120(7) 0.5814(7) 0.4674(2) 0.100(7) Uani 1 1 d G U . . .
C32 C 0.7759(7) 0.5241(7) 0.4670(2) 0.124(10) Uani 1 1 d G U . . .
H32 H 0.757668 0.506841 0.455386 0.149 Uiso 1 1 calc R . . . .
C31 C 0.7673(6) 0.4927(6) 0.4839(3) 0.102(7) Uani 1 1 d G U . . .
C30 C 0.7946(8) 0.5185(8) 0.5013(2) 0.118(8) Uani 1 1 d G U . . .
H30 H 0.788770 0.497491 0.512639 0.141 Uiso 1 1 calc R . . . .
C29 C 0.8306(8) 0.5758(8) 0.5017(2) 0.114(8) Uani 1 1 d G U . . .
C35 C 0.7253(18) 0.4313(13) 0.4834(5) 0.152(12) Uani 1 1 d . U . . .
C36 C 0.8219(12) 0.6149(13) 0.4499(4) 0.108(8) 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 O20 1.927(17) 3_665 ?
Zn1 O20 1.927(17) 2_655 ?
Zn1 O20 1.927(17) . ?
Zn1 O22 2.06(3) . ?
Zn2 O19 2.00(2) 2_655 ?
Zn2 O19 2.00(2) 3_665 ?
Zn2 O19 2.00(2) . ?
Zn2 O21 1.892(18) . ?
Zn2 O21 1.892(18) 3_665 ?
Zn2 O21 1.892(18) 2_655 ?
Zn3 Zn4 2.997(3) 3_675 ?
Zn3 O10 1.952(17) 3_675 ?
Zn3 O14 1.95(2) 3_675 ?
Zn3 O17 1.975(18) 4_556 ?
Zn3 O27 2.006(18) . ?
Zn3 O28 1.915(15) . ?
Zn4 O11 2.000(14) . ?
Zn4 O12 1.986(13) . ?
Zn4 O13 2.01(2) . ?
Zn4 O18 2.046(14) 6_766 ?
Zn4 O26 2.068(18) 2_765 ?
Zn5 O5 1.92(2) . ?
Zn5 O6 2.022(16) . ?
Zn5 O7 1.914(16) . ?
Zn5 O25 1.88(2) . ?
Zn6 O1 1.93(2) . ?
Zn6 O2 1.94(2) . ?
Zn6 O3 2.01(3) . ?
Zn6 O4 1.99(3) . ?
Zn6 O8 1.99(2) . ?
Zn6 O24 1.94(2) . ?
O4 C1 1.36(5) . ?
O5 C1 1.27(5) . ?
O7 C2 1.22(3) . ?
O8 C2 1.29(3) . ?
O9 C6 1.26(2) . ?
O9 C5 1.412(18) . ?
O10 C10 1.33(3) . ?
O11 C10 1.25(3) . ?
O12 H12A 1.0517 . ?
O12 H12B 1.0532 . ?
O13 C11 1.33(4) . ?
O14 C11 1.28(3) . ?
O15 C18 1.264(18) . ?
O15 C14 1.393(19) . ?
O16 C28 1.226(18) . ?
O16 C29 1.40(2) . ?
O17 C36 1.27(3) . ?
O18 C36 1.29(3) . ?
O19 C35 1.20(3) . ?
O20 C35 1.28(3) . ?
O21 H21A 0.9613 . ?
O21 H21B 0.9596 . ?
O23 C19 1.285(19) . ?
O23 C20 1.354(19) . ?
O24 C26 1.30(3) . ?
O25 C26 1.22(3) . ?
O26 C27 1.25(3) . ?
O27 C27 1.27(3) . ?
O28 H28A 0.9936 . ?
O28 H28B 0.9967 . ?
N1 C19 1.3900 . ?
N1 C28 1.3900 . ?
C19 N3 1.3900 . ?
N3 C18 1.3900 . ?
C18 N2 1.3900 . ?
N2 C28 1.3900 . ?
N4 C6 1.374(10) 2_765 ?
N4 C6 1.380(10) . ?
C1 C16 1.59(12) 11_566 ?
C2 C3 1.49(3) . ?
C9 C8 1.3900 . ?
C9 C7 1.3900 . ?
C9 C10 1.50(3) . ?
C8 H8 0.9300 . ?
C8 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C7 1.3900 . ?
C7 H7 0.9300 . ?
C11 C12 1.43(4) . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C14 1.3900 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C21 C22 1.3900 . ?
C20 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C24 C27 1.49(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 C26 1.46(3) 10_446 ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C34 C29 1.3900 . ?
C33 C32 1.3900 . ?
C33 C36 1.45(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 C30 1.3899 . ?
C31 C35 1.51(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?

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
O20 Zn1 O20 115.7(4) 3_665 . ?
O20 Zn1 O20 115.7(4) 3_665 2_655 ?
O20 Zn1 O20 115.7(4) . 2_655 ?
O20 Zn1 O22 102.1(6) 3_665 . ?
O20 Zn1 O22 102.1(6) . . ?
O20 Zn1 O22 102.1(6) 2_655 . ?
O19 Zn2 O19 100.3(7) . 2_655 ?
O19 Zn2 O19 100.3(7) 3_665 . ?
O19 Zn2 O19 100.3(8) 3_665 2_655 ?
O21 Zn2 O19 86.4(9) . . ?
O21 Zn2 O19 78.1(9) 3_665 2_655 ?
O21 Zn2 O19 86.4(9) 3_665 3_665 ?
O21 Zn2 O19 86.4(9) 2_655 2_655 ?
O21 Zn2 O19 173.3(10) 3_665 . ?
O21 Zn2 O19 173.3(10) 2_655 3_665 ?
O21 Zn2 O19 78.1(9) 2_655 . ?
O21 Zn2 O19 78.1(9) . 3_665 ?
O21 Zn2 O19 173.3(10) . 2_655 ?
O21 Zn2 O21 95.3(8) 3_665 2_655 ?
O21 Zn2 O21 95.3(8) 3_665 . ?
O21 Zn2 O21 95.3(8) . 2_655 ?
O10 Zn3 Zn4 78.9(5) 3_675 3_675 ?
O10 Zn3 O14 85.3(9) 3_675 3_675 ?
O10 Zn3 O17 157.3(8) 3_675 4_556 ?
O10 Zn3 O27 86.9(8) 3_675 . ?
O14 Zn3 Zn4 78.3(7) 3_675 3_675 ?
O14 Zn3 O17 89.9(9) 3_675 4_556 ?
O14 Zn3 O27 156.5(8) 3_675 . ?
O17 Zn3 Zn4 78.4(6) 4_556 3_675 ?
O17 Zn3 O27 88.7(8) 4_556 . ?
O27 Zn3 Zn4 78.5(6) . 3_675 ?
O28 Zn3 Zn4 179.0(9) . 3_675 ?
O28 Zn3 O10 101.5(8) . 3_675 ?
O28 Zn3 O14 100.9(11) . 3_675 ?
O28 Zn3 O17 101.3(8) . 4_556 ?
O28 Zn3 O27 102.4(10) . . ?
O11 Zn4 Zn3 77.9(5) . 2_765 ?
O11 Zn4 O13 87.5(11) . . ?
O11 Zn4 O18 155.9(6) . 6_766 ?
O11 Zn4 O26 88.0(10) . 2_765 ?
O12 Zn4 Zn3 179.0(7) . 2_765 ?
O12 Zn4 O11 101.5(6) . . ?
O12 Zn4 O13 102.3(10) . . ?
O12 Zn4 O18 102.6(6) . 6_766 ?
O12 Zn4 O26 102.0(9) . 2_765 ?
O13 Zn4 Zn3 76.9(6) . 2_765 ?
O13 Zn4 O18 85.3(11) . 6_766 ?
O13 Zn4 O26 155.7(6) . 2_765 ?
O18 Zn4 Zn3 78.0(4) 6_766 2_765 ?
O18 Zn4 O26 89.1(10) 6_766 2_765 ?
O26 Zn4 Zn3 78.7(5) 2_765 2_765 ?
O5 Zn5 O6 103.7(12) . . ?
O7 Zn5 O5 113.5(12) . . ?
O7 Zn5 O6 104.5(8) . . ?
O25 Zn5 O5 116.2(9) . . ?
O25 Zn5 O6 101.4(9) . . ?
O25 Zn5 O7 115.2(10) . . ?
O2 Zn6 O1 78.8(11) . . ?
O2 Zn6 O3 85.8(9) . . ?
O2 Zn6 O4 152.7(11) . . ?
O2 Zn6 O8 88.8(8) . . ?
O2 Zn6 O24 95.7(10) . . ?
O3 Zn6 O1 88.1(15) . . ?
O4 Zn6 O1 82.5(14) . . ?
O4 Zn6 O3 73.9(13) . . ?
O8 Zn6 O1 166.5(10) . . ?
O8 Zn6 O3 85.7(13) . . ?
O8 Zn6 O4 107.2(12) . . ?
O24 Zn6 O1 86.6(12) . . ?
O24 Zn6 O3 174.1(14) . . ?
O24 Zn6 O4 102.8(12) . . ?
O24 Zn6 O8 100.0(10) . . ?
C1 O4 Zn6 132(3) . . ?
C1 O5 Zn5 118(3) . . ?
C2 O7 Zn5 128.2(19) . . ?
C2 O8 Zn6 139.6(19) . . ?
C6 O9 C5 114.7(17) . . ?
C10 O10 Zn3 128.5(17) . 2_765 ?
C10 O11 Zn4 126.6(17) . . ?
Zn4 O12 H12A 130.1 . . ?
Zn4 O12 H12B 129.6 . . ?
H12A O12 H12B 100.3 . . ?
C11 O13 Zn4 129(2) . . ?
C11 O14 Zn3 133(2) . 2_765 ?
C18 O15 C14 113.7(16) . . ?
C28 O16 C29 114.8(16) . . ?
C36 O17 Zn3 132.3(19) . 4_556 ?
C36 O18 Zn4 127.2(18) . 6_766 ?
C35 O19 Zn2 145(2) . . ?
C35 O20 Zn1 124.1(19) . . ?
Zn2 O21 H21A 127.8 . . ?
Zn2 O21 H21B 130.1 . . ?
H21A O21 H21B 102.0 . . ?
C19 O23 C20 116.5(17) . . ?
C26 O24 Zn6 147(2) . . ?
C26 O25 Zn5 136(2) . . ?
C27 O26 Zn4 124.1(19) . 3_675 ?
C27 O27 Zn3 129(2) . . ?
Zn3 O28 H28A 130.2 . . ?
Zn3 O28 H28B 128.9 . . ?
H28A O28 H28B 100.9 . . ?
C19 N1 C28 120.0 . . ?
O23 C19 N1 118.4(13) . . ?
O23 C19 N3 121.5(13) . . ?
N3 C19 N1 120.0 . . ?
C19 N3 C18 120.0 . . ?
O15 C18 N3 116.0(13) . . ?
O15 C18 N2 123.6(13) . . ?
N3 C18 N2 120.0 . . ?
C28 N2 C18 120.0 . . ?
O16 C28 N1 123.9(13) . . ?
O16 C28 N2 116.1(13) . . ?
N2 C28 N1 120.0 . . ?
C6 N4 C6 119.1(17) 2_765 . ?
O4 C1 O5 141(4) . . ?
O4 C1 C16 106(5) . 11_566 ?
O5 C1 C16 113(6) . 11_566 ?
O7 C2 O8 128(3) . . ?
O7 C2 C3 118(2) . . ?
O8 C2 C3 115(2) . . ?
O9 C6 N4 123(2) . 3_675 ?
O9 C6 N4 116(2) . . ?
N4 C6 N4 120.9(17) 3_675 . ?
C8 C9 C7 120.0 . . ?
C8 C9 C10 118.1(16) . . ?
C7 C9 C10 121.9(16) . . ?
C9 C8 H8 120.0 . . ?
C3 C8 C9 120.0 . . ?
C3 C8 H8 120.0 . . ?
C8 C3 C2 119.2(16) . . ?
C8 C3 C4 120.0 . . ?
C4 C3 C2 120.7(16) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 O9 117.9(14) . . ?
C4 C5 C7 120.0 . . ?
C7 C5 O9 121.5(13) . . ?
C9 C7 H7 120.0 . . ?
C5 C7 C9 120.0 . . ?
C5 C7 H7 120.0 . . ?
O10 C10 C9 114(2) . . ?
O11 C10 O10 122(2) . . ?
O11 C10 C9 122(2) . . ?
O13 C11 C12 121(3) . . ?
O14 C11 O13 116(3) . . ?
O14 C11 C12 123(3) . . ?
C17 C12 C11 120.6(19) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 C11 119.4(19) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 C1 117(3) . 11_566 ?
C15 C16 C1 123(3) . 11_566 ?
C15 C16 C17 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
O15 C14 C15 120.9(15) . . ?
O15 C14 C13 118.7(15) . . ?
C15 C14 C13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
O23 C20 C21 115.6(15) . . ?
O23 C20 C25 124.1(15) . . ?
C21 C20 C25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C27 120.1(18) . . ?
C23 C24 C27 119.9(17) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C21 C22 C26 123.7(18) . 10_446 ?
C23 C22 C21 120.0 . . ?
C23 C22 C26 116.2(18) . 10_446 ?
O24 C26 C22 118(8) . 10_556 ?
O25 C26 O24 117(3) . . ?
O25 C26 C22 123(8) . 10_556 ?
O26 C27 O27 125(3) . . ?
O26 C27 C24 119(3) . . ?
O27 C27 C24 115(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C29 C34 H34 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 C36 119.1(18) . . ?
C32 C33 C36 120.9(18) . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 C35 118.7(18) . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C35 121.2(18) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C34 C29 O16 121.2(16) . . ?
C30 C29 O16 118.5(16) . . ?
C30 C29 C34 120.0 . . ?
O19 C35 O20 127(3) . . ?
O19 C35 C31 118(3) . . ?
O20 C35 C31 114(3) . . ?
O17 C36 O18 120(3) . . ?
O17 C36 C33 120(3) . . ?
O18 C36 C33 119(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
Zn1 O20 C35 O19 4(7) . . . . ?
Zn1 O20 C35 C31 170(2) . . . . ?
Zn2 O19 C35 O20 -27(10) . . . . ?
Zn2 O19 C35 C31 167(3) . . . . ?
Zn3 O10 C10 O11 -7(4) 2_765 . . . ?
Zn3 O10 C10 C9 -171.5(14) 2_765 . . . ?
Zn3 O14 C11 O13 8(5) 2_765 . . . ?
Zn3 O14 C11 C12 -166.4(19) 2_765 . . . ?
Zn3 O17 C36 O18 0(4) 4_556 . . . ?
Zn3 O17 C36 C33 -171.3(15) 4_556 . . . ?
Zn3 O27 C27 O26 -6(5) . . . . ?
Zn3 O27 C27 C24 -172.9(14) . . . . ?
Zn4 O11 C10 O10 30(4) . . . . ?
Zn4 O11 C10 C9 -167.4(17) . . . . ?
Zn4 O13 C11 O14 20(5) . . . . ?
Zn4 O13 C11 C12 -165.0(18) . . . . ?
Zn4 O18 C36 O17 20(4) 6_766 . . . ?
Zn4 O18 C36 C33 -168.7(17) 6_766 . . . ?
Zn4 O26 C27 O27 25(4) 3_675 . . . ?
Zn4 O26 C27 C24 -168.1(15) 3_675 . . . ?
Zn5 O5 C1 O4 -2(10) . . . . ?
Zn5 O5 C1 C16 173(3) . . . 11_566 ?
Zn5 O7 C2 O8 -9(6) . . . . ?
Zn5 O7 C2 C3 167.8(18) . . . . ?
Zn5 O25 C26 O24 5(6) . . . . ?
Zn5 O25 C26 C22 169(2) . . . 10_556 ?
Zn6 O4 C1 O5 -11(11) . . . . ?
Zn6 O4 C1 C16 174(3) . . . 11_566 ?
Zn6 O8 C2 O7 -19(6) . . . . ?
Zn6 O8 C2 C3 164.1(19) . . . . ?
Zn6 O24 C26 O25 -30(7) . . . . ?
Zn6 O24 C26 C22 165(3) . . . 10_556 ?
O5 Zn5 O25 C26 -66(4) . . . . ?
O6 Zn5 O25 C26 -178(3) . . . . ?
O7 Zn5 O25 C26 70(4) . . . . ?
O7 C2 C3 C8 8(4) . . . . ?
O7 C2 C3 C4 -177(2) . . . . ?
O8 C2 C3 C8 -175(2) . . . . ?
O8 C2 C3 C4 0(3) . . . . ?
O9 C5 C7 C9 171.1(16) . . . . ?
O13 C11 C12 C17 5(4) . . . . ?
O13 C11 C12 C13 -178(2) . . . . ?
O14 C11 C12 C17 179(3) . . . . ?
O14 C11 C12 C13 -3(4) . . . . ?
O15 C18 N2 C28 -172.5(17) . . . . ?
O15 C14 C13 C12 173.1(18) . . . . ?
O23 C19 N3 C18 176(2) . . . . ?
O23 C20 C25 C24 173.2(19) . . . . ?
N1 C19 N3 C18 0.0 . . . . ?
C19 O23 C20 C21 -91(2) . . . . ?
C19 O23 C20 C25 96(2) . . . . ?
C19 N1 C28 O16 179.7(19) . . . . ?
C19 N1 C28 N2 0.0 . . . . ?
C19 N3 C18 O15 173.1(16) . . . . ?
C19 N3 C18 N2 0.0 . . . . ?
N3 C18 N2 C28 0.0 . . . . ?
C18 O15 C14 C15 -84(2) . . . . ?
C18 O15 C14 C13 103.1(17) . . . . ?
C18 N2 C28 O16 -179.7(17) . . . . ?
C18 N2 C28 N1 0.0 . . . . ?
C28 O16 C29 C34 99.6(19) . . . . ?
C28 O16 C29 C30 -87(2) . . . . ?
C28 N1 C19 O23 -176(2) . . . . ?
C28 N1 C19 N3 0.0 . . . . ?
C1 C16 C15 C14 -175(3) 11_566 . . . ?
C2 C3 C4 C5 -175(2) . . . . ?
C6 O9 C5 C4 -90.1(18) . . . . ?
C6 O9 C5 C7 98.7(17) . . . . ?
C6 N4 C6 O9 -179.8(12) 2_765 . . . ?
C6 N4 C6 N4 1(2) 2_765 . . 3_675 ?
C9 C8 C3 C2 175.1(19) . . . . ?
C9 C8 C3 C4 0.0 . . . . ?
C8 C9 C7 C5 0.0 . . . . ?
C8 C9 C10 O10 173.0(17) . . . . ?
C8 C9 C10 O11 9(3) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 O9 -171.4(16) . . . . ?
C3 C4 C5 C7 0.0 . . . . ?
C4 C5 C7 C9 0.0 . . . . ?
C5 O9 C6 N4 -6(2) . . . 3_675 ?
C5 O9 C6 N4 174.1(13) . . . . ?
C7 C9 C8 C3 0.0 . . . . ?
C7 C9 C10 O10 -10(3) . . . . ?
C7 C9 C10 O11 -174(2) . . . . ?
C10 C9 C8 C3 177.2(18) . . . . ?
C10 C9 C7 C5 -177.1(18) . . . . ?
C11 C12 C17 C16 177(2) . . . . ?
C11 C12 C13 C14 -177(2) . . . . ?
C12 C17 C16 C1 175(3) . . . 11_566 ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 O15 -172.9(19) . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 O15 C18 N3 172.5(14) . . . . ?
C14 O15 C18 N2 -15(2) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C20 O23 C19 N1 175.9(14) . . . . ?
C20 O23 C19 N3 0(3) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C26 -176(2) . . . 10_446 ?
C20 C25 C24 C23 0.0 . . . . ?
C20 C25 C24 C27 -177.8(19) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C27 O26 -179(2) . . . . ?
C25 C24 C27 O27 -11(3) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C24 C23 C22 C26 176(2) . . . 10_446 ?
C23 C24 C27 O26 3(3) . . . . ?
C23 C24 C27 O27 171.2(19) . . . . ?
C22 C21 C20 O23 -173.8(18) . . . . ?
C22 C21 C20 C25 0.0 . . . . ?
C27 C24 C23 C22 177.8(19) . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C36 O17 -9(3) . . . . ?
C34 C33 C36 O18 179(2) . . . . ?
C33 C34 C29 O16 173.7(18) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C31 C35 176(2) . . . . ?
C32 C33 C36 O17 171(2) . . . . ?
C32 C33 C36 O18 0(3) . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C31 C35 O19 -177(3) . . . . ?
C32 C31 C35 O20 15(5) . . . . ?
C31 C30 C29 O16 -173.8(18) . . . . ?
C31 C30 C29 C34 0.0 . . . . ?
C30 C31 C35 O19 -1(5) . . . . ?
C30 C31 C35 O20 -169(3) . . . . ?
C29 O16 C28 N1 -9(3) . . . . ?
C29 O16 C28 N2 171.0(14) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C29 C34 C33 C36 -179.6(19) . . . . ?
C35 C31 C30 C29 -176(3) . . . . ?
C36 C33 C32 C31 179.6(19) . . . . ?

_platon_squeeze_details          ?
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 -0.018 -0.025 -0.001 30660 5208 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.55293
2 0.44707

