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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_aa_sq
_database_code_depnum_ccdc_archive 'CCDC 2107479'
loop_
_audit_author_name
_audit_author_address
'Han-Fu Liu'
;Guangxi Normal university 
China
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2020-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C168 H120 N48 O56.24 Zn12)'
_chemical_formula_sum            'C42 H30 N12 O14 Zn3'
_chemical_formula_weight         1122.89
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.086(2)
_cell_length_b                   30.644(6)
_cell_length_c                   17.347(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.27(3)
_cell_angle_gamma                90
_cell_volume                     5361.5(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4700
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6136
_cell_measurement_theta_min      3.4370
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15080
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3691
_reflns_number_total             4700
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4700
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+11.9646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O5') \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Rotating group:
 O7(H7A,H7B), N2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.64810(5) 0.28426(2) 0.63411(2) 0.02777(17) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 0.39732(2) 0.750000 0.0289(2) Uani 1 2 d S T P . .
O1 O 0.6599(3) 0.37719(10) 0.80954(16) 0.0329(7) Uani 1 1 d . . . . .
O2 O 0.4913(3) 0.33713(9) 0.84737(15) 0.0313(7) Uani 1 1 d . . . . .
O3 O 0.9931(3) 0.26435(11) 1.11800(16) 0.0393(8) Uani 1 1 d . . . . .
O4 O 1.0727(3) 0.22896(10) 1.01743(16) 0.0352(7) Uani 1 1 d . . . . .
O6 O 0.6831(3) 0.28592(10) 0.74739(15) 0.0326(7) Uani 1 1 d . . . . .
O7 O 0.7845(3) 0.23065(11) 0.61754(17) 0.0406(8) Uani 1 1 d . . . . .
H7A H 0.828315 0.226031 0.659047 0.061 Uiso 1 1 d GR . . . .
H7B H 0.838289 0.237074 0.581359 0.061 Uiso 1 1 d GR . . . .
N1 N 1.4042(4) 0.56096(12) 0.3249(2) 0.0394(10) Uani 1 1 d . . . . .
N2 N 1.0995(7) 0.42133(19) 0.4031(3) 0.097(2) Uani 1 1 d . U . . .
H2A H 1.071160 0.395151 0.413108 0.116 Uiso 1 1 d GR . . . .
H2B H 1.043256 0.433871 0.371968 0.116 Uiso 1 1 d GR . . . .
N3 N 1.1091(4) 0.44617(13) 0.4715(2) 0.0491(11) Uani 1 1 d . . . . .
N4 N 1.1868(5) 0.49153(17) 0.5590(3) 0.0696(15) Uani 1 1 d . . . . .
N5 N 1.1055(5) 0.46106(17) 0.5954(3) 0.0685(15) Uani 1 1 d . . . . .
N6 N 0.7881(4) 0.33250(12) 0.60032(19) 0.0342(9) Uani 1 1 d . . . . .
C1 C 1.3707(6) 0.53169(19) 0.4513(3) 0.0575(15) Uani 1 1 d . . . . .
H1 H 1.398597 0.530541 0.502479 0.069 Uiso 1 1 calc R . . . .
C2 C 1.4368(6) 0.55739(18) 0.3988(3) 0.0580(16) Uani 1 1 d . . . . .
H2 H 1.509262 0.573349 0.416454 0.070 Uiso 1 1 calc R . . . .
C3 C 1.2952(6) 0.5387(2) 0.3016(3) 0.0645(17) Uani 1 1 d . . . . .
H3 H 1.267220 0.541384 0.250663 0.077 Uiso 1 1 calc R . . . .
C4 C 1.2238(6) 0.5121(2) 0.3508(3) 0.0689(18) Uani 1 1 d . . . . .
H4 H 1.149712 0.497203 0.332525 0.083 Uiso 1 1 calc R . . . .
C5 C 1.2625(5) 0.50766(16) 0.4270(3) 0.0472(13) Uani 1 1 d . . . . .
C6 C 1.1868(5) 0.48198(17) 0.4851(3) 0.0478(13) Uani 1 1 d . . . . .
C7 C 1.0608(5) 0.43444(17) 0.5426(3) 0.0467(13) Uani 1 1 d . . . . .
C8 C 0.9690(5) 0.39816(16) 0.5586(3) 0.0409(12) Uani 1 1 d . . . . .
C9 C 0.8770(6) 0.3813(2) 0.5077(3) 0.0630(17) Uani 1 1 d . . . . .
H9 H 0.873533 0.391954 0.457499 0.076 Uiso 1 1 calc R . . . .
C10 C 0.7907(6) 0.34926(19) 0.5297(3) 0.0569(15) Uani 1 1 d . . . . .
H10 H 0.730845 0.338633 0.493339 0.068 Uiso 1 1 calc R . . . .
C11 C 0.8790(5) 0.34754(19) 0.6499(3) 0.0573(16) Uani 1 1 d . . . . .
H11 H 0.881333 0.335916 0.699444 0.069 Uiso 1 1 calc R . . . .
C12 C 0.9692(6) 0.37938(19) 0.6312(3) 0.0608(16) Uani 1 1 d . . . . .
H12 H 1.031247 0.388408 0.667659 0.073 Uiso 1 1 calc R . . . .
C13 C 0.7684(5) 0.26679(17) 0.7892(2) 0.0370(11) Uani 1 1 d . . . . .
C14 C 0.7855(4) 0.28497(14) 0.8701(2) 0.0279(10) Uani 1 1 d . . . . .
C15 C 0.8790(4) 0.26549(15) 0.9189(2) 0.0289(10) Uani 1 1 d . . . . .
H15 H 0.930059 0.242452 0.900733 0.035 Uiso 1 1 calc R . . . .
C16 C 0.8969(4) 0.28010(14) 0.9946(2) 0.0278(10) Uani 1 1 d . . . . .
C17 C 0.9940(4) 0.25660(15) 1.0463(2) 0.0299(10) Uani 1 1 d . . . . .
C18 C 0.8202(5) 0.31453(15) 1.0215(2) 0.0367(11) Uani 1 1 d . . . . .
H18 H 0.830272 0.324074 1.072062 0.044 Uiso 1 1 calc R . . . .
C19 C 0.7285(4) 0.33475(14) 0.9734(2) 0.0338(10) Uani 1 1 d . . . . .
H19 H 0.678178 0.357964 0.991573 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7119(4) 0.32010(14) 0.8970(2) 0.0269(9) Uani 1 1 d . . . . .
C21 C 0.6138(4) 0.34516(14) 0.8469(2) 0.0280(10) Uani 1 1 d . . . . .
O5 O 0.864(4) 0.246(2) 0.7660(13) 0.056(9) Uani 0.41(9) 1 d . U . A 1
O5' O 0.819(4) 0.2296(9) 0.7703(9) 0.065(6) Uani 0.62(9) 1 d . U . A 2


_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 O2 2.170(3) 2_656 ?
Zn1 O3 2.176(3) 8_455 ?
Zn1 O4 2.197(3) 8_455 ?
Zn1 O6 1.996(3) . ?
Zn1 O7 2.163(3) . ?
Zn1 N6 2.128(4) . ?
Zn1 C17 2.506(4) 8_455 ?
Zn2 O1 2.008(3) 2_656 ?
Zn2 O1 2.008(3) . ?
Zn2 N1 2.066(4) 6_466 ?
Zn2 N1 2.066(4) 5_766 ?
Zn2 C21 2.584(4) 2_656 ?
O1 C21 1.265(5) . ?
O2 C21 1.260(5) . ?
O3 C17 1.266(5) . ?
O4 C17 1.266(5) . ?
O6 C13 1.266(5) . ?
O7 H7A 0.8552 . ?
O7 H7B 0.8547 . ?
N1 C2 1.326(6) . ?
N1 C3 1.355(7) . ?
N2 H2A 0.8695 . ?
N2 H2B 0.8705 . ?
N2 N3 1.413(6) . ?
N3 C6 1.368(6) . ?
N3 C7 1.377(6) . ?
N4 N5 1.395(6) . ?
N4 C6 1.315(6) . ?
N5 C7 1.305(6) . ?
N6 C10 1.329(6) . ?
N6 C11 1.337(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.379(7) . ?
C1 C5 1.381(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.384(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(7) . ?
C5 C6 1.492(7) . ?
C7 C8 1.474(7) . ?
C8 C9 1.379(7) . ?
C8 C12 1.383(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.520(6) . ?
C13 O5 1.235(19) . ?
C13 O5' 1.292(15) . ?
C14 C15 1.398(6) . ?
C14 C20 1.389(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(6) . ?
C16 C17 1.509(6) . ?
C16 C18 1.391(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.408(6) . ?
C20 C21 1.522(6) . ?

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 Zn1 O3 93.70(12) 2_656 8_455 ?
O2 Zn1 O4 93.00(11) 2_656 8_455 ?
O2 Zn1 C17 93.59(12) 2_656 8_455 ?
O3 Zn1 O4 60.66(11) 8_455 8_455 ?
O3 Zn1 C17 30.33(12) 8_455 8_455 ?
O4 Zn1 C17 30.33(12) 8_455 8_455 ?
O6 Zn1 O2 86.96(11) . 2_656 ?
O6 Zn1 O3 105.53(12) . 8_455 ?
O6 Zn1 O4 166.17(12) . 8_455 ?
O6 Zn1 O7 92.32(12) . . ?
O6 Zn1 N6 97.98(13) . . ?
O6 Zn1 C17 135.86(14) . 8_455 ?
O7 Zn1 O2 178.67(12) . 2_656 ?
O7 Zn1 O3 85.40(12) . 8_455 ?
O7 Zn1 O4 87.43(12) . 8_455 ?
O7 Zn1 C17 86.14(13) . 8_455 ?
N6 Zn1 O2 87.32(13) . 2_656 ?
N6 Zn1 O3 156.49(12) . 8_455 ?
N6 Zn1 O4 95.83(13) . 8_455 ?
N6 Zn1 O7 93.89(14) . . ?
N6 Zn1 C17 126.16(14) . 8_455 ?
O1 Zn2 O1 144.21(17) 2_656 . ?
O1 Zn2 N1 97.88(14) . 5_766 ?
O1 Zn2 N1 97.88(14) 2_656 6_466 ?
O1 Zn2 N1 104.07(14) 2_656 5_766 ?
O1 Zn2 N1 104.07(14) . 6_466 ?
O1 Zn2 C21 119.84(13) . 2_656 ?
O1 Zn2 C21 28.63(12) 2_656 2_656 ?
N1 Zn2 N1 103.5(2) 6_466 5_766 ?
N1 Zn2 C21 125.75(15) 6_466 2_656 ?
N1 Zn2 C21 100.44(14) 5_766 2_656 ?
C21 O1 Zn2 101.9(3) . . ?
C21 O2 Zn1 141.5(3) . 2_656 ?
C17 O3 Zn1 89.4(3) . 8_556 ?
C17 O4 Zn1 88.5(2) . 8_556 ?
C13 O6 Zn1 132.0(3) . . ?
Zn1 O7 H7A 109.9 . . ?
Zn1 O7 H7B 109.2 . . ?
H7A O7 H7B 109.2 . . ?
C2 N1 Zn2 123.0(3) . 5_766 ?
C2 N1 C3 116.4(4) . . ?
C3 N1 Zn2 120.3(3) . 5_766 ?
H2A N2 H2B 108.5 . . ?
N3 N2 H2A 110.5 . . ?
N3 N2 H2B 108.9 . . ?
C6 N3 N2 127.9(4) . . ?
C6 N3 C7 105.0(4) . . ?
C7 N3 N2 126.1(4) . . ?
C6 N4 N5 107.1(4) . . ?
C7 N5 N4 107.7(4) . . ?
C10 N6 Zn1 122.6(3) . . ?
C10 N6 C11 116.3(4) . . ?
C11 N6 Zn1 121.1(3) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C5 119.1(5) . . ?
C5 C1 H1 120.4 . . ?
N1 C2 C1 124.6(5) . . ?
N1 C2 H2 117.7 . . ?
C1 C2 H2 117.7 . . ?
N1 C3 H3 118.8 . . ?
N1 C3 C4 122.5(5) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C1 C5 C4 117.3(5) . . ?
C1 C5 C6 118.7(5) . . ?
C4 C5 C6 123.7(5) . . ?
N3 C6 C5 126.9(5) . . ?
N4 C6 N3 110.2(4) . . ?
N4 C6 C5 122.9(5) . . ?
N3 C7 C8 126.3(5) . . ?
N5 C7 N3 110.0(4) . . ?
N5 C7 C8 123.7(4) . . ?
C9 C8 C7 125.6(4) . . ?
C9 C8 C12 115.2(5) . . ?
C12 C8 C7 119.1(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.4 . . ?
N6 C10 C9 123.4(5) . . ?
N6 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N6 C11 H11 118.5 . . ?
N6 C11 C12 123.0(5) . . ?
C12 C11 H11 118.5 . . ?
C8 C12 H12 119.6 . . ?
C11 C12 C8 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
O6 C13 C14 115.7(4) . . ?
O6 C13 O5' 122.1(11) . . ?
O5 C13 O6 126.0(11) . . ?
O5 C13 C14 114.1(11) . . ?
O5' C13 C14 120.9(8) . . ?
C15 C14 C13 118.4(4) . . ?
C20 C14 C13 122.4(4) . . ?
C20 C14 C15 119.2(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.1(4) . . ?
C18 C16 C15 119.3(4) . . ?
C18 C16 C17 121.5(4) . . ?
O3 C17 Zn1 60.3(2) . 8_556 ?
O3 C17 O4 121.5(4) . . ?
O3 C17 C16 119.2(4) . . ?
O4 C17 Zn1 61.2(2) . 8_556 ?
O4 C17 C16 119.3(4) . . ?
C16 C17 Zn1 177.8(3) . 8_556 ?
C16 C18 H18 119.8 . . ?
C19 C18 C16 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C14 C20 C19 120.1(4) . . ?
C14 C20 C21 123.1(3) . . ?
C19 C20 C21 116.8(4) . . ?
O1 C21 C20 116.4(4) . . ?
O2 C21 O1 121.2(4) . . ?
O2 C21 C20 122.1(4) . . ?

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 O2 C21 O1 156.8(3) 2_656 . . . ?
Zn1 O2 C21 C20 -29.6(6) 2_656 . . . ?
Zn1 O3 C17 O4 -1.0(4) 8_556 . . . ?
Zn1 O3 C17 C16 177.5(3) 8_556 . . . ?
Zn1 O4 C17 O3 1.0(4) 8_556 . . . ?
Zn1 O4 C17 C16 -177.5(3) 8_556 . . . ?
Zn1 O6 C13 C14 165.3(3) . . . . ?
Zn1 O6 C13 O5 10(4) . . . . ?
Zn1 O6 C13 O5' -27(2) . . . . ?
Zn1 N6 C10 C9 177.7(5) . . . . ?
Zn1 N6 C11 C12 -178.4(5) . . . . ?
Zn2 O1 C21 O2 -8.6(4) . . . . ?
Zn2 O1 C21 C20 177.4(3) . . . . ?
Zn2 N1 C2 C1 176.4(5) 5_766 . . . ?
Zn2 N1 C3 C4 -176.7(5) 5_766 . . . ?
O6 C13 C14 C15 -179.4(4) . . . . ?
O6 C13 C14 C20 0.5(6) . . . . ?
N1 C3 C4 C5 0.4(10) . . . . ?
N2 N3 C6 N4 -168.9(6) . . . . ?
N2 N3 C6 C5 11.1(9) . . . . ?
N2 N3 C7 N5 169.4(6) . . . . ?
N2 N3 C7 C8 -12.2(9) . . . . ?
N3 C7 C8 C9 -27.4(9) . . . . ?
N3 C7 C8 C12 154.7(6) . . . . ?
N4 N5 C7 N3 -0.2(7) . . . . ?
N4 N5 C7 C8 -178.7(5) . . . . ?
N5 N4 C6 N3 -0.3(7) . . . . ?
N5 N4 C6 C5 179.6(5) . . . . ?
N5 C7 C8 C9 150.8(6) . . . . ?
N5 C7 C8 C12 -27.1(8) . . . . ?
N6 C11 C12 C8 0.9(10) . . . . ?
C1 C5 C6 N3 -156.5(6) . . . . ?
C1 C5 C6 N4 23.6(8) . . . . ?
C2 N1 C3 C4 -2.6(9) . . . . ?
C2 C1 C5 C4 -2.2(9) . . . . ?
C2 C1 C5 C6 -176.5(5) . . . . ?
C3 N1 C2 C1 2.5(9) . . . . ?
C3 C4 C5 C1 2.0(9) . . . . ?
C3 C4 C5 C6 176.0(6) . . . . ?
C4 C5 C6 N3 29.6(9) . . . . ?
C4 C5 C6 N4 -150.4(6) . . . . ?
C5 C1 C2 N1 -0.1(10) . . . . ?
C6 N3 C7 N5 0.0(6) . . . . ?
C6 N3 C7 C8 178.4(5) . . . . ?
C6 N4 N5 C7 0.4(7) . . . . ?
C7 N3 C6 N4 0.2(6) . . . . ?
C7 N3 C6 C5 -179.8(5) . . . . ?
C7 C8 C9 C10 -176.1(5) . . . . ?
C7 C8 C12 C11 175.5(5) . . . . ?
C8 C9 C10 N6 0.6(10) . . . . ?
C9 C8 C12 C11 -2.6(9) . . . . ?
C10 N6 C11 C12 1.7(8) . . . . ?
C11 N6 C10 C9 -2.4(8) . . . . ?
C12 C8 C9 C10 1.9(9) . . . . ?
C13 C14 C15 C16 -178.4(4) . . . . ?
C13 C14 C20 C19 177.9(4) . . . . ?
C13 C14 C20 C21 -3.7(6) . . . . ?
C14 C15 C16 C17 176.9(4) . . . . ?
C14 C15 C16 C18 0.1(6) . . . . ?
C14 C20 C21 O1 -89.1(5) . . . . ?
C14 C20 C21 O2 97.0(5) . . . . ?
C15 C14 C20 C19 -2.2(6) . . . . ?
C15 C14 C20 C21 176.2(4) . . . . ?
C15 C16 C17 O3 -167.2(4) . . . . ?
C15 C16 C17 O4 11.4(6) . . . . ?
C15 C16 C18 C19 -1.2(7) . . . . ?
C16 C18 C19 C20 0.7(7) . . . . ?
C17 C16 C18 C19 -178.0(4) . . . . ?
C18 C16 C17 O3 9.6(6) . . . . ?
C18 C16 C17 O4 -171.8(4) . . . . ?
C18 C19 C20 C14 1.1(6) . . . . ?
C18 C19 C20 C21 -177.5(4) . . . . ?
C19 C20 C21 O1 89.4(5) . . . . ?
C19 C20 C21 O2 -84.5(5) . . . . ?
C20 C14 C15 C16 1.6(6) . . . . ?
O5 C13 C14 C15 -21(4) . . . . ?
O5 C13 C14 C20 159(4) . . . . ?
O5' C13 C14 C15 13(2) . . . . ?
O5' C13 C14 C20 -167(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
