# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mm_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1954824'
loop_
_audit_author_name
_audit_author_address
'deyun ma'
;zhaoqing university
China
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

#============================================================
_audit_creation_date             2017-12-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5433)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C102 H66 N10 O24 Zn6)'
_chemical_formula_sum            'C51 H33 N5 O12 Zn3'
_chemical_formula_weight         1103.99
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.3343(12)
_cell_length_b                   25.123(2)
_cell_length_c                   18.1924(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6551.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.715
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.140
_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    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1790
_diffrn_reflns_av_unetI/netI     0.1524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3356
_reflns_number_total             7527
_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       'SAINT V8.32B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.32B (?, 2016)'
_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    ?
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7527
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      0.800
_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)+(0.0370P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1145
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N3, C18}
3. Restrained distances
 O4A-C13 \\sim C13-O4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) = Uanis(C18)
5. Rigid body (RIGU) restrains
 O4, C13, O4A, Zn2, O3, O3A, C12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, N2, C5, N2A, C6A, C7, C7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, N2, C5, C6, C7, C3A, C6A, C7A, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: O2(0.5) O3(0.5) O4(0.5) C3(0.5) H3(0.5) N2(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C18(0.5) H18(0.5) H19A(0.5) H19(0.5) O2A(0.5) O4A(0.5)
 O3A(0.5) C3A(0.5) H3A(0.5) N2A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(0.5) N3(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19A), C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
 C3A(H3A), C6A(H6A), C7A(H7A)
7.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.03184(3) 0.85900(2) 0.55588(2) 0.02688(12) Uani 1 1 d . . . . .
Zn2 Zn 0.5000 0.35852(3) 0.7500 0.02405(16) Uani 1 2 d S TU P . .
O1 O 0.0324(2) 0.79239(12) 0.57440(15) 0.0438(8) Uani 1 1 d . . . . .
O2 O 0.0884(4) 0.8120(2) 0.6830(3) 0.0384(15) Uani 0.5 1 d . . . A 1
O3 O 0.4715(6) 0.4275(3) 0.6934(3) 0.0543(19) Uani 0.5 1 d . U . B 1
O4 O 0.3862(4) 0.3798(3) 0.8197(4) 0.0471(18) Uani 0.5 1 d D U . B 1
O5 O 0.33298(19) 0.35402(16) 0.92218(17) 0.0646(11) Uani 1 1 d . . . . .
O6 O 0.4580(2) 0.42259(12) 0.57236(14) 0.0404(7) Uani 1 1 d . . . . .
N1 N -0.0251(2) 0.85987(15) 0.44360(16) 0.0352(8) Uani 1 1 d . . . . .
C1 C 0.0619(4) 0.7764(2) 0.6343(3) 0.0591(15) Uani 1 1 d . . . . .
C2 C 0.1076(3) 0.7235(2) 0.6366(2) 0.0482(13) Uani 1 1 d . U . . .
C3 C 0.1465(8) 0.7030(6) 0.5703(8) 0.043(3) Uani 0.5 1 d . U . C 1
H3 H 0.1401 0.7211 0.5260 0.052 Uiso 0.5 1 calc R . . C 1
N2 N 0.1954(8) 0.6536(5) 0.5743(7) 0.058(3) Uani 0.5 1 d . U . C 1
C5 C 0.2007(3) 0.62629(19) 0.6372(2) 0.0485(13) Uani 1 1 d . U . . .
C6 C 0.1561(9) 0.6414(6) 0.7001(7) 0.050(4) Uani 0.5 1 d . U . C 1
H6 H 0.1568 0.6202 0.7420 0.060 Uiso 0.5 1 calc R . . C 1
C7 C 0.1099(10) 0.6897(5) 0.6986(7) 0.062(5) Uani 0.5 1 d . U . C 1
H7 H 0.0786 0.7005 0.7408 0.074 Uiso 0.5 1 calc R . . C 1
C8 C 0.2545(3) 0.57615(19) 0.6357(2) 0.0424(12) Uani 1 1 d . . . . .
C9 C 0.2873(3) 0.55664(18) 0.5717(2) 0.0435(12) Uani 1 1 d . . . . .
H9 H 0.2730 0.5740 0.5280 0.052 Uiso 1 1 calc R . . . .
C10 C 0.3420(3) 0.51118(18) 0.5699(2) 0.0446(12) Uani 1 1 d . . . . .
H10 H 0.3644 0.4988 0.5251 0.054 Uiso 1 1 calc R . . . .
C11 C 0.3630(3) 0.48492(18) 0.6315(2) 0.0405(12) Uani 1 1 d . . . . .
C12 C 0.4249(3) 0.4369(2) 0.6326(2) 0.0460(12) Uani 1 1 d . U . . .
C13 C 0.3222(3) 0.3565(2) 0.8561(2) 0.0409(11) Uani 1 1 d D U . . .
C14 C 0.2260(3) 0.3570(2) 0.8252(2) 0.0433(11) Uani 1 1 d . . . . .
C15 C 0.2104(3) 0.3663(2) 0.7514(3) 0.0666(17) Uani 1 1 d . . . . .
H15 H 0.2610 0.3719 0.7204 0.080 Uiso 1 1 calc R . . . .
C16 C 0.1228(3) 0.3676(2) 0.7232(2) 0.0601(17) Uani 1 1 d . . . . .
H16 H 0.1144 0.3743 0.6733 0.072 Uiso 1 1 calc R . . . .
C17 C 0.0478(3) 0.3593(2) 0.7662(2) 0.0534(13) Uani 1 1 d . . . . .
C18 C 0.0601(3) 0.3491(3) 0.8393(3) 0.0865(19) Uani 0.5 1 d . . . D 4
H18 H 0.0087 0.3428 0.8693 0.104 Uiso 0.5 1 calc R . . D 4
C19 C 0.1498(3) 0.3483(3) 0.8686(3) 0.074(2) Uani 1 1 d . . . . .
H19A H 0.1580 0.3418 0.9185 0.089 Uiso 0.5 1 calc R . . D 4
H19 H 0.1580 0.3418 0.9185 0.089 Uiso 0.5 1 calc R . . D 3
C20 C 0.3287(4) 0.5055(2) 0.6995(3) 0.0703(18) Uani 1 1 d . . . . .
H20 H 0.3428 0.4882 0.7434 0.084 Uiso 1 1 calc R . . . .
C21 C 0.2764(4) 0.5494(2) 0.7000(2) 0.0590(16) Uani 1 1 d . . . . .
H21 H 0.2542 0.5623 0.7446 0.071 Uiso 1 1 calc R . . . .
C22 C -0.0636(3) 0.82180(19) 0.4036(2) 0.0444(12) Uani 1 1 d . . . . .
H22 H -0.0973 0.7955 0.4280 0.053 Uiso 1 1 calc R . . . .
C23 C -0.0570(3) 0.8184(2) 0.3266(2) 0.0464(13) Uani 1 1 d . . . . .
C24 C -0.0057(3) 0.85679(19) 0.2910(2) 0.0386(10) Uani 1 1 d . . . . .
C25 C 0.0326(3) 0.89725(19) 0.3320(2) 0.0461(13) Uani 1 1 d . . . . .
H25 H 0.0650 0.9246 0.3088 0.055 Uiso 1 1 calc R . . . .
C26 C 0.0230(3) 0.89740(18) 0.4067(2) 0.0455(13) Uani 1 1 d . . . . .
H26 H 0.0511 0.9247 0.4334 0.055 Uiso 1 1 calc R . . . .
C27 C -0.1130(5) 0.7747(3) 0.2899(3) 0.113(3) Uani 1 1 d . . . . .
H27A H -0.0999 0.7413 0.3134 0.170 Uiso 1 1 calc GR . . . .
H27B H -0.0962 0.7726 0.2389 0.170 Uiso 1 1 calc GR . . . .
H27C H -0.1783 0.7824 0.2942 0.170 Uiso 1 1 calc GR . . . .
O2A O 0.0159(6) 0.7876(2) 0.6968(3) 0.064(2) Uani 0.5 1 d . . . A 2
O4A O 0.3861(4) 0.3392(3) 0.8125(4) 0.057(2) Uani 0.5 1 d D U . B 2
O3A O 0.4124(4) 0.4033(3) 0.6857(3) 0.0348(15) Uani 0.5 1 d . U . B 2
C3A C 0.1124(9) 0.6927(6) 0.5770(8) 0.044(3) Uani 0.5 1 d . U . C 2
H3A H 0.0844 0.7052 0.5343 0.053 Uiso 0.5 1 calc R . . C 2
N2A N 0.1559(8) 0.6436(6) 0.5739(7) 0.058(3) Uani 0.5 1 d . U . C 2
C6A C 0.1961(10) 0.6590(5) 0.6987(8) 0.056(4) Uani 0.5 1 d . U . C 2
H6A H 0.2229 0.6474 0.7425 0.067 Uiso 0.5 1 calc R . . C 2
C7A C 0.1526(9) 0.7086(5) 0.6969(8) 0.060(4) Uani 0.5 1 d . U . C 2
H7A H 0.1551 0.7310 0.7376 0.071 Uiso 0.5 1 calc R . . C 2
N3 N 0.0601(3) 0.3491(3) 0.8393(3) 0.0865(19) Uani 0.5 1 d . . . D 3


_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 O1 1.939(3) . ?
Zn1 O4 2.604(8) 6_567 ?
Zn1 O5 1.982(3) 6_567 ?
Zn1 O6 1.940(3) 8_665 ?
Zn1 N1 2.045(3) . ?
Zn2 O2 2.110(6) 8_655 ?
Zn2 O2 2.110(6) 6_657 ?
Zn2 O3 2.058(6) 3_656 ?
Zn2 O3 2.058(6) . ?
Zn2 O4 2.134(6) . ?
Zn2 O4 2.134(6) 3_656 ?
Zn2 O2A 2.041(6) 8_655 ?
Zn2 O2A 2.041(6) 6_657 ?
Zn2 O4A 2.048(6) 3_656 ?
Zn2 O4A 2.048(6) . ?
Zn2 O3A 2.053(5) . ?
Zn2 O3A 2.053(5) 3_656 ?
O1 C1 1.236(5) . ?
O2 Zn2 2.110(6) 6_567 ?
O2 C1 1.316(7) . ?
O3 C12 1.312(7) . ?
O4 Zn1 2.604(8) 6_657 ?
O4 C13 1.275(7) . ?
O5 Zn1 1.982(3) 6_657 ?
O5 C13 1.213(5) . ?
O6 Zn1 1.939(3) 8_655 ?
O6 C12 1.247(5) . ?
N1 C22 1.323(5) . ?
N1 C26 1.347(5) . ?
C1 C2 1.481(7) . ?
C1 O2A 1.344(8) . ?
C2 C3 1.425(14) . ?
C2 C7 1.413(13) . ?
C2 C3A 1.334(15) . ?
C2 C7A 1.327(13) . ?
C3 N2 1.427(17) . ?
N2 C5 1.337(14) . ?
C5 C6 1.363(13) . ?
C5 C8 1.477(6) . ?
C5 N2A 1.389(13) . ?
C5 C6A 1.390(14) . ?
C6 C7 1.384(17) . ?
C8 C9 1.348(5) . ?
C8 C21 1.386(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.335(5) . ?
C11 C12 1.498(6) . ?
C11 C20 1.427(6) . ?
C12 O3A 1.295(7) . ?
C13 C14 1.489(6) . ?
C13 O4A 1.288(7) . ?
C14 C15 1.380(6) . ?
C14 C19 1.366(6) . ?
C15 C16 1.357(6) . ?
C16 C17 1.346(6) . ?
C17 C17 1.493(8) 3_556 ?
C17 C18 1.365(6) . ?
C17 N3 1.365(6) . ?
C18 C19 1.393(6) . ?
C19 N3 1.393(6) . ?
C20 C21 1.334(6) . ?
C22 C23 1.405(6) . ?
C23 C24 1.376(6) . ?
C23 C27 1.515(7) . ?
C24 C24 1.499(7) 3 ?
C24 C25 1.375(6) . ?
C25 C26 1.366(5) . ?
O2A Zn2 2.041(6) 6_567 ?
C3A N2A 1.383(17) . ?
C6A C7A 1.393(16) . ?

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
O1 Zn1 O4 103.69(17) . 6_567 ?
O1 Zn1 O5 111.99(15) . 6_567 ?
O1 Zn1 O6 115.15(12) . 8_665 ?
O1 Zn1 N1 99.21(13) . . ?
O5 Zn1 O4 52.88(16) 6_567 6_567 ?
O5 Zn1 N1 104.37(13) 6_567 . ?
O6 Zn1 O4 86.92(16) 8_665 6_567 ?
O6 Zn1 O5 123.65(15) 8_665 6_567 ?
O6 Zn1 N1 96.87(13) 8_665 . ?
N1 Zn1 O4 152.59(17) . 6_567 ?
O2 Zn2 O2 112.8(4) 8_655 6_657 ?
O2 Zn2 O4 91.3(2) 6_657 3_656 ?
O2 Zn2 O4 104.8(3) 8_655 3_656 ?
O2 Zn2 O4 104.8(3) 6_657 . ?
O2 Zn2 O4 91.3(2) 8_655 . ?
O3 Zn2 O2 93.3(3) 3_656 6_657 ?
O3 Zn2 O2 93.3(3) . 8_655 ?
O3 Zn2 O2 151.0(3) 3_656 8_655 ?
O3 Zn2 O2 151.0(3) . 6_657 ?
O3 Zn2 O3 65.2(4) . 3_656 ?
O3 Zn2 O4 86.2(3) . . ?
O3 Zn2 O4 69.1(3) 3_656 . ?
O3 Zn2 O4 69.1(3) . 3_656 ?
O3 Zn2 O4 86.2(3) 3_656 3_656 ?
O4 Zn2 O4 150.9(4) 3_656 . ?
O2A Zn2 O2A 58.3(3) 8_655 6_657 ?
O2A Zn2 O4A 88.1(3) 6_657 3_656 ?
O2A Zn2 O4A 88.1(3) 8_655 . ?
O2A Zn2 O4A 67.6(3) 6_657 . ?
O2A Zn2 O4A 67.6(3) 8_655 3_656 ?
O2A Zn2 O3A 98.1(3) 6_657 3_656 ?
O2A Zn2 O3A 144.8(3) 8_655 3_656 ?
O2A Zn2 O3A 144.8(3) 6_657 . ?
O2A Zn2 O3A 98.1(3) 8_655 . ?
O4A Zn2 O4A 152.6(5) . 3_656 ?
O4A Zn2 O3A 87.6(2) 3_656 3_656 ?
O4A Zn2 O3A 107.5(3) 3_656 . ?
O4A Zn2 O3A 87.6(2) . . ?
O4A Zn2 O3A 107.5(3) . 3_656 ?
O3A Zn2 O3A 113.5(4) 3_656 . ?
C1 O1 Zn1 126.6(3) . . ?
C1 O2 Zn2 126.3(4) . 6_567 ?
C12 O3 Zn2 132.4(5) . . ?
Zn2 O4 Zn1 96.9(3) . 6_657 ?
C13 O4 Zn1 77.3(4) . 6_657 ?
C13 O4 Zn2 138.0(5) . . ?
C13 O5 Zn1 108.7(3) . 6_657 ?
C12 O6 Zn1 125.5(3) . 8_655 ?
C22 N1 Zn1 121.5(3) . . ?
C22 N1 C26 116.5(3) . . ?
C26 N1 Zn1 121.9(3) . . ?
O1 C1 O2 118.1(6) . . ?
O1 C1 C2 117.9(4) . . ?
O1 C1 O2A 120.7(5) . . ?
O2 C1 C2 117.6(5) . . ?
O2A C1 C2 112.4(5) . . ?
C3 C2 C1 118.3(7) . . ?
C7 C2 C1 124.9(7) . . ?
C7 C2 C3 116.6(9) . . ?
C3A C2 C1 121.4(7) . . ?
C7A C2 C1 119.5(7) . . ?
C7A C2 C3A 118.8(10) . . ?
C2 C3 N2 117.7(12) . . ?
C5 N2 C3 121.1(12) . . ?
N2 C5 C6 123.3(9) . . ?
N2 C5 C8 116.8(7) . . ?
C6 C5 C8 119.8(7) . . ?
N2A C5 C8 119.5(7) . . ?
N2A C5 C6A 117.4(9) . . ?
C6A C5 C8 123.0(7) . . ?
C5 C6 C7 116.9(12) . . ?
C6 C7 C2 123.7(11) . . ?
C9 C8 C5 120.6(4) . . ?
C9 C8 C21 118.2(4) . . ?
C21 C8 C5 121.1(4) . . ?
C8 C9 C10 121.2(4) . . ?
C11 C10 C9 121.0(4) . . ?
C10 C11 C12 122.8(4) . . ?
C10 C11 C20 118.1(4) . . ?
C20 C11 C12 119.0(4) . . ?
O3 C12 C11 117.2(5) . . ?
O6 C12 O3 119.7(5) . . ?
O6 C12 C11 116.5(4) . . ?
O6 C12 O3A 121.4(5) . . ?
O3A C12 C11 116.8(4) . . ?
O4 C13 C14 117.7(5) . . ?
O5 C13 O4 116.6(5) . . ?
O5 C13 C14 119.6(4) . . ?
O5 C13 O4A 120.1(5) . . ?
O4A C13 C14 115.4(5) . . ?
C15 C14 C13 121.3(4) . . ?
C19 C14 C13 121.3(4) . . ?
C19 C14 C15 117.4(4) . . ?
C16 C15 C14 121.5(4) . . ?
C17 C16 C15 121.0(4) . . ?
C16 C17 C17 120.2(5) . 3_556 ?
C16 C17 C18 119.6(4) . . ?
C16 C17 N3 119.6(4) . . ?
C18 C17 C17 120.2(5) . 3_556 ?
N3 C17 C17 120.2(5) . 3_556 ?
C17 C18 C19 119.6(4) . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 N3 121.0(4) . . ?
C21 C20 C11 119.9(5) . . ?
C20 C21 C8 121.5(4) . . ?
N1 C22 C23 124.4(4) . . ?
C22 C23 C27 116.6(4) . . ?
C24 C23 C22 117.5(4) . . ?
C24 C23 C27 125.7(4) . . ?
C23 C24 C24 121.8(3) . 3 ?
C25 C24 C23 118.4(4) . . ?
C25 C24 C24 119.8(3) . 3 ?
C26 C25 C24 120.2(4) . . ?
N1 C26 C25 123.0(4) . . ?
C1 O2A Zn2 129.7(5) . 6_567 ?
C13 O4A Zn2 146.1(7) . . ?
C12 O3A Zn2 134.2(4) . . ?
C2 C3A N2A 125.1(13) . . ?
C3A N2A C5 117.0(12) . . ?
C5 C6A C7A 122.1(13) . . ?
C2 C7A C6A 119.4(12) . . ?
C17 N3 C19 119.6(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 O1 C1 O2 -29.9(8) . . . . ?
Zn1 O1 C1 C2 178.8(3) . . . . ?
Zn1 O1 C1 O2A 34.3(9) . . . . ?
Zn1 O4 C13 O5 17.8(5) 6_657 . . . ?
Zn1 O4 C13 C14 170.2(4) 6_657 . . . ?
Zn1 O5 C13 O4 -24.5(7) 6_657 . . . ?
Zn1 O5 C13 C14 -176.3(4) 6_657 . . . ?
Zn1 O5 C13 O4A 29.7(7) 6_657 . . . ?
Zn1 O6 C12 O3 34.5(7) 8_655 . . . ?
Zn1 O6 C12 C11 -174.8(3) 8_655 . . . ?
Zn1 O6 C12 O3A -21.3(7) 8_655 . . . ?
Zn1 N1 C22 C23 -176.3(4) . . . . ?
Zn1 N1 C26 C25 176.5(4) . . . . ?
Zn2 O2 C1 O1 77.3(7) 6_567 . . . ?
Zn2 O2 C1 C2 -131.3(5) 6_567 . . . ?
Zn2 O3 C12 O6 -70.7(9) . . . . ?
Zn2 O3 C12 C11 138.8(5) . . . . ?
Zn2 O4 C13 O5 104.0(8) . . . . ?
Zn2 O4 C13 C14 -103.6(8) . . . . ?
O1 C1 C2 C3 23.1(9) . . . . ?
O1 C1 C2 C7 -152.0(9) . . . . ?
O1 C1 C2 C3A -3.6(10) . . . . ?
O1 C1 C2 C7A 169.7(8) . . . . ?
O1 C1 O2A Zn2 -69.6(10) . . . 6_567 ?
O2 C1 C2 C3 -128.4(8) . . . . ?
O2 C1 C2 C7 56.6(11) . . . . ?
O4 C13 C14 C15 20.4(8) . . . . ?
O4 C13 C14 C19 -159.5(6) . . . . ?
O5 C13 C14 C15 171.9(6) . . . . ?
O5 C13 C14 C19 -8.0(8) . . . . ?
O5 C13 O4A Zn2 -95.2(10) . . . . ?
O6 C12 O3A Zn2 65.6(9) . . . . ?
N1 C22 C23 C24 1.2(8) . . . . ?
N1 C22 C23 C27 -174.7(5) . . . . ?
C1 C2 C3 N2 176.1(8) . . . . ?
C1 C2 C7 C6 -177.5(10) . . . . ?
C1 C2 C3A N2A 178.1(9) . . . . ?
C1 C2 C7A C6A -179.5(10) . . . . ?
C2 C1 O2A Zn2 144.0(5) . . . 6_567 ?
C2 C3 N2 C5 3.2(16) . . . . ?
C2 C3A N2A C5 -2.5(17) . . . . ?
C3 C2 C7 C6 7.4(17) . . . . ?
C3 N2 C5 C6 4.1(16) . . . . ?
C3 N2 C5 C8 -178.9(9) . . . . ?
N2 C5 C6 C7 -5.4(16) . . . . ?
N2 C5 C8 C9 -7.0(9) . . . . ?
N2 C5 C8 C21 169.8(7) . . . . ?
C5 C6 C7 C2 -0.6(19) . . . . ?
C5 C8 C9 C10 176.6(4) . . . . ?
C5 C8 C21 C20 -176.8(5) . . . . ?
C5 C6A C7A C2 5.5(19) . . . . ?
C6 C5 C8 C9 170.1(7) . . . . ?
C6 C5 C8 C21 -13.1(9) . . . . ?
C7 C2 C3 N2 -8.4(15) . . . . ?
C8 C5 C6 C7 177.7(9) . . . . ?
C8 C5 N2A C3A -175.4(8) . . . . ?
C8 C5 C6A C7A 173.6(10) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C8 C21 C20 0.1(8) . . . . ?
C9 C10 C11 C12 -177.5(4) . . . . ?
C9 C10 C11 C20 -1.0(7) . . . . ?
C10 C11 C12 O3 152.5(6) . . . . ?
C10 C11 C12 O6 1.0(7) . . . . ?
C10 C11 C12 O3A -153.7(6) . . . . ?
C10 C11 C20 C21 0.7(8) . . . . ?
C11 C12 O3A Zn2 -141.0(5) . . . . ?
C11 C20 C21 C8 -0.3(9) . . . . ?
C12 C11 C20 C21 177.4(5) . . . . ?
C13 C14 C15 C16 -179.0(6) . . . . ?
C13 C14 C19 C18 179.7(6) . . . . ?
C13 C14 C19 N3 179.7(6) . . . . ?
C14 C13 O4A Zn2 109.7(9) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C14 C19 N3 C17 -0.8(10) . . . . ?
C15 C14 C19 C18 -0.2(9) . . . . ?
C15 C14 C19 N3 -0.2(9) . . . . ?
C15 C16 C17 C17 -178.2(5) . . . 3_556 ?
C15 C16 C17 C18 -0.4(10) . . . . ?
C15 C16 C17 N3 -0.4(10) . . . . ?
C16 C17 C18 C19 1.1(10) . . . . ?
C16 C17 N3 C19 1.1(10) . . . . ?
C17 C17 C18 C19 178.9(5) 3_556 . . . ?
C17 C17 N3 C19 178.9(5) 3_556 . . . ?
C17 C18 C19 C14 -0.8(10) . . . . ?
C19 C14 C15 C16 0.9(9) . . . . ?
C20 C11 C12 O3 -24.0(8) . . . . ?
C20 C11 C12 O6 -175.4(5) . . . . ?
C20 C11 C12 O3A 29.8(7) . . . . ?
C21 C8 C9 C10 -0.3(7) . . . . ?
C22 N1 C26 C25 0.1(7) . . . . ?
C22 C23 C24 C24 -180.0(4) . . . 3 ?
C22 C23 C24 C25 -2.8(7) . . . . ?
C23 C24 C25 C26 3.1(7) . . . . ?
C24 C24 C25 C26 -179.6(5) 3 . . . ?
C24 C25 C26 N1 -1.8(8) . . . . ?
C26 N1 C22 C23 0.2(7) . . . . ?
C27 C23 C24 C24 -4.5(8) . . . 3 ?
C27 C23 C24 C25 172.7(5) . . . . ?
O2A C1 C2 C3A 143.7(8) . . . . ?
O2A C1 C2 C7A -42.9(10) . . . . ?
O4A C13 C14 C15 -32.9(8) . . . . ?
O4A C13 C14 C19 147.3(7) . . . . ?
C3A C2 C7A C6A -6.0(16) . . . . ?
N2A C5 C8 C9 22.6(9) . . . . ?
N2A C5 C8 C21 -160.6(7) . . . . ?
N2A C5 C6A C7A -3.2(16) . . . . ?
C6A C5 C8 C9 -154.2(8) . . . . ?
C6A C5 C8 C21 22.6(10) . . . . ?
C6A C5 N2A C3A 1.6(14) . . . . ?
C7A C2 C3A N2A 4.8(16) . . . . ?

_platon_squeeze_details          
;
TITL t         P b c n      R = 0.12
CELL   14.3343   25.1230   18.1924     90.00     90.00     90.00
SPGR Pbcn
# Solvent Accessible Volume =      2615
# Electrons Found in S.A.V. =       610
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.215 0.319 0.470 !       5.40 eA-3
C102 0.919 0.688 0.473 !       4.20 eA-3
C103 0.139 0.296 0.486 !       3.81 eA-3
Q104 0.092 0.098 0.185 !       3.03 eA-3
C105 0.252 0.642 0.017 !       2.94 eA-3
C106 0.642 0.503 0.113 !       2.82 eA-3
Q107 0.407 0.684 0.183 !       2.58 eA-3
C108 0.762 0.801 0.111 !       2.55 eA-3
Q109 0.112 0.162 0.320 !       2.39 eA-3
Q110 0.500 0.709 0.316 !       2.36 eA-3
C111 0.174 0.494 0.371 !       1.98 eA-3
C112 0.769 0.461 0.115 !       1.90 eA-3
C113 0.324 0.967 0.378 !       1.86 eA-3
C114 0.594 0.958 0.160 !       1.85 eA-3
C115 0.288 0.297 0.422 !       1.81 eA-3
C116 0.080 0.552 0.872 !       1.54 eA-3
Q117 0.484 0.568 0.187 !       1.48 eA-3
C118 0.524 0.994 0.092 !       1.47 eA-3
C119 0.534 0.997 0.156 !       1.36 eA-3
Q120 0.874 0.107 0.209 !       1.35 eA-3
C121 0.310 0.184 0.030 !       1.35 eA-3
C122 0.643 0.032 0.084 !       1.31 eA-3
C123 0.968 0.481 0.924 !       1.31 eA-3
C124 0.880 0.410 0.140 !       1.29 eA-3
C125 0.949 0.417 0.121 !       1.26 eA-3
Q126 0.455 0.341 0.962 !       1.26 eA-3
Q127 0.534 0.620 0.049 !       1.25 eA-3
C128 0.750 0.157 0.598 !       1.25 eA-3
C129 0.188 0.578 0.904 !       1.24 eA-3
C130 0.665 0.020 0.106 !       1.24 eA-3
C131 0.904 0.522 0.110 !       1.22 eA-3
C132 0.464 0.966 0.349 !       1.20 eA-3
C133 0.920 0.534 0.087 !       1.20 eA-3
C134 0.222 0.391 0.474 !       1.19 eA-3
Q135 0.558 0.676 0.890 !       1.17 eA-3
C136 0.017 0.515 0.376 !       1.16 eA-3
Q137 0.530 0.647 0.801 !       1.15 eA-3
Q138 0.541 0.339 0.403 !       1.15 eA-3
Q139 0.406 0.444 0.313 !       1.15 eA-3
Q140 0.592 0.809 0.312 !       1.14 eA-3
C141 0.213 0.419 0.379 !       1.13 eA-3
C142 0.092 0.504 0.315 !       1.12 eA-3
C143 0.141 0.317 0.415 !       1.10 eA-3
C144 0.687 0.021 0.078 !       1.08 eA-3
C145 0.468 0.978 0.299 !       1.07 eA-3
Q146 0.613 0.521 0.361 !       1.05 eA-3
C147 0.970 0.419 0.097 !       1.05 eA-3
Q148 0.218 0.369 0.766 !       1.03 eA-3
Q149 0.463 0.352 0.910 !       1.03 eA-3
C150 0.421 0.045 0.079 !       1.02 eA-3
Q151 0.262 0.563 0.609 !       1.01 eA-3
C152 0.982 0.492 0.703 !       1.01 eA-3
C153 0.521 0.034 0.060 !       1.00 eA-3
C154 0.990 0.451 0.091 !       1.00 eA-3
Q155 0.660 0.132 0.847 !       0.99 eA-3
C156 0.500 0.977 0.253 !       0.99 eA-3
C157 0.913 0.569 0.467 !       0.99 eA-3
C158 0.060 0.530 0.956 !       0.99 eA-3
C159 0.021 0.529 0.150 !       0.98 eA-3
Q160 0.663 0.792 0.300 !       0.97 eA-3
Q161 0.487 0.364 0.541 !       0.97 eA-3
Q162 0.972 0.093 0.455 !       0.97 eA-3
C163 0.190 0.820 0.453 !       0.96 eA-3
Q164 0.596 0.377 0.653 !       0.96 eA-3
C165 0.936 0.464 0.894 !       0.95 eA-3
C166 0.860 0.287 0.113 !       0.95 eA-3
Q167 0.954 0.187 0.441 !       0.95 eA-3
Q168 0.907 0.769 0.302 !       0.95 eA-3
C169 0.781 0.261 0.035 !       0.94 eA-3
Q170 0.721 0.616 0.435 !       0.93 eA-3
C171 0.265 0.374 0.436 !       0.93 eA-3
Q172 0.341 0.124 0.235 !       0.93 eA-3
C173 0.480 0.036 0.094 !       0.93 eA-3
C174 0.907 0.531 0.047 !       0.93 eA-3
Q175 0.815 0.388 0.155 !       0.92 eA-3
C176 0.487 0.970 0.208 !       0.90 eA-3
C177 0.410 0.008 0.564 !       0.90 eA-3
C178 0.960 0.513 0.856 !       0.90 eA-3
Q179 0.010 0.884 0.419 !       0.90 eA-3
C180 0.237 0.114 0.876 !       0.89 eA-3
Q181 0.126 0.006 0.610 !       0.88 eA-3
C182 0.694 0.897 0.981 !       0.88 eA-3
C183 0.779 0.677 0.648 !       0.87 eA-3
C184 0.489 1.001 0.472 !       0.86 eA-3
Q185 0.153 0.987 0.047 !       0.86 eA-3
C186 0.609 0.008 0.013 !       0.86 eA-3
C187 0.205 0.598 0.876 !       0.85 eA-3
Q188 0.224 0.665 0.328 !       0.84 eA-3
Q189 0.357 0.740 0.467 !       0.84 eA-3
Q190 0.216 0.155 0.347 !       0.84 eA-3
C191 0.480 0.927 0.438 !       0.82 eA-3
Q192 0.568 0.297 0.919 !       0.81 eA-3
Q193 0.863 0.100 0.127 !       0.81 eA-3
Q194 0.892 0.286 0.349 !       0.81 eA-3
C195 0.021 0.467 0.968 !       0.81 eA-3
Q196 0.526 0.569 0.412 !       0.81 eA-3
Q197 1.000 0.195 0.250 !       0.80 eA-3
Q198 0.283 0.848 0.078 !       0.80 eA-3
C199 0.654 0.776 0.063 !       0.80 eA-3
;
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 0.000 0.500 0.022 1309 306 ' '
2 0.500 0.000 0.324 1309 306 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
