# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2323202'
loop_
_audit_author_name
_audit_author_address
'Rong Yang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_audit_creation_date             2023-07-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Zn-mipa-datz
_chemical_formula_moiety         'C13 H14 N10 O4 Zn2'
_chemical_formula_sum            'C13 H14 N10 O4 Zn2'
_chemical_formula_weight         505.08
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.279(2)
_cell_length_b                   26.478(5)
_cell_length_c                   13.2955(17)
_cell_angle_alpha                90
_cell_angle_beta                 133.43
_cell_angle_gamma                90
_cell_volume                     4673.5(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9445
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      57.390
_cell_measurement_theta_min      3.239
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29553
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.671
_diffrn_reflns_theta_min         3.240
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4179
_reflns_number_total             4947
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4947
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+3.9953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1047
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) \\sim Ueq, Uanis(N9) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(N4) \\sim
Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
3. Others
 Fixed Sof: H9C(0.5) H9D(0.5) H9E(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C7(H7), C8(H8), C12(H12)
4.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N4(H4A,H4B), N10(H10A,H10B), N9(H9A,H9B)
4.c Idealised Me refined as rotating group:
 C9(H9C,H9D,H9E), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zn01 Zn 0.77483(2) 0.69529(2) 1.10336(3) 0.02593(11) Uani 1 1 d . . . . .
Zn02 Zn 0.33400(2) 0.69550(2) 0.55570(3) 0.02544(11) Uani 1 1 d . . . . .
O2 O 0.72359(14) 0.59121(6) 1.07791(19) 0.0442(4) Uani 1 1 d . . . . .
O3 O 0.33361(15) 0.63484(5) 0.46828(19) 0.0467(4) Uani 1 1 d . . . . .
O1 O 0.85242(15) 0.63456(6) 1.1423(2) 0.0526(5) Uani 1 1 d . . . . .
N1 N 0.64356(14) 0.70683(6) 0.91116(18) 0.0286(4) Uani 1 1 d . . . . .
N2 N 0.62304(14) 0.75661(6) 0.85867(18) 0.0302(4) Uani 1 1 d . . . . .
N7 N 0.22049(14) 0.75534(6) 0.59805(18) 0.0296(4) Uani 1 1 d . . . . .
N6 N 0.25769(14) 0.70645(6) 0.61180(19) 0.0300(4) Uani 1 1 d . . . . .
O4 O 0.34635(18) 0.59044(7) 0.6190(2) 0.0580(5) Uani 1 1 d . . . . .
N8 N 0.23350(14) 0.71280(6) 0.75549(18) 0.0313(4) Uani 1 1 d . . . . .
N3 N 0.48011(14) 0.71307(6) 0.72191(19) 0.0306(4) Uani 1 1 d . . . . .
C00D C 0.3665(3) 0.500000 0.3271(3) 0.0379(7) Uani 1 2 d S T P . .
C4 C 0.55593(16) 0.68304(8) 0.8259(2) 0.0317(5) Uani 1 1 d . . . . .
N5 N 0.54372(18) 0.63435(8) 0.8395(3) 0.0664(8) Uani 1 1 d . U . . .
H5A H 0.594656 0.616728 0.906723 0.080 Uiso 1 1 calc R U . . .
H5B H 0.484952 0.620766 0.780937 0.080 Uiso 1 1 calc R U . . .
C1 C 0.20813(19) 0.75665(7) 0.6856(2) 0.0345(5) Uani 1 1 d . . . . .
C3 C 0.52595(17) 0.75782(7) 0.7487(2) 0.0324(4) Uani 1 1 d . . . . .
C5 C 0.33990(18) 0.59313(8) 0.5200(2) 0.0366(5) Uani 1 1 d . . . . .
C6 C 0.34539(18) 0.54531(7) 0.4649(2) 0.0332(5) Uani 1 1 d . . . . .
C15 C 0.8149(3) 0.500000 1.1228(3) 0.0362(7) Uani 1 2 d S T P . .
H15 H 0.758309 0.500000 1.110649 0.043 Uiso 1 2 calc R U P . .
C7 C 0.3402(3) 0.500000 0.5117(3) 0.0350(7) Uani 1 2 d S T P . .
H7 H 0.333256 0.500000 0.574755 0.042 Uiso 1 2 calc R U P . .
N4 N 0.47707(19) 0.79930(7) 0.6691(3) 0.0643(8) Uani 1 1 d . U . . .
H4A H 0.509770 0.826851 0.689645 0.077 Uiso 1 1 calc R U . . .
H4B H 0.413251 0.798164 0.597951 0.077 Uiso 1 1 calc R U . . .
C8 C 0.35840(19) 0.54524(8) 0.3732(2) 0.0374(5) Uani 1 1 d . . . . .
H8 H 0.361762 0.575803 0.342110 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8068(2) 0.59299(8) 1.1168(2) 0.0389(5) Uani 1 1 d . . . . .
C2 C 0.26423(19) 0.68353(9) 0.7066(2) 0.0359(5) Uani 1 1 d . . . . .
C11 C 0.85768(18) 0.54521(8) 1.1321(3) 0.0393(5) Uani 1 1 d . . . . .
N10 N 0.1734(3) 0.79709(8) 0.7031(3) 0.0766(10) Uani 1 1 d . U . . .
H10A H 0.157750 0.824168 0.656221 0.092 Uiso 1 1 calc R U . . .
H10B H 0.166892 0.795881 0.761270 0.092 Uiso 1 1 calc R U . . .
N9 N 0.2991(3) 0.63682(10) 0.7524(3) 0.0847(11) Uani 1 1 d . U . . .
H9A H 0.319182 0.619566 0.720382 0.102 Uiso 1 1 calc R U . . .
H9B H 0.301597 0.623916 0.814073 0.102 Uiso 1 1 calc R U . . .
C12 C 0.9433(2) 0.54514(10) 1.1537(3) 0.0540(7) Uani 1 1 d . . . . .
H12 H 0.971867 0.575734 1.161511 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3840(4) 0.500000 0.2321(4) 0.0537(10) Uani 1 2 d S T P . .
H9C H 0.330445 0.517950 0.148734 0.081 Uiso 0.5 1 calc R U P A -1
H9D H 0.385792 0.465832 0.209722 0.081 Uiso 0.5 1 calc R U P A -1
H9E H 0.447054 0.516217 0.277227 0.081 Uiso 0.5 1 calc R U P A -1
C13 C 0.9878(3) 0.500000 1.1641(5) 0.0612(11) Uani 1 2 d S T P . .
C14 C 1.0802(5) 0.500000 1.1862(9) 0.104(2) Uani 1 2 d S TU P . .
H14A H 1.066900 0.518658 1.113232 0.156 Uiso 0.5 1 calc R U P B -1
H14B H 1.097739 0.465867 1.185984 0.156 Uiso 0.5 1 calc R U P B -1
H14C H 1.134919 0.515476 1.273695 0.156 Uiso 0.5 1 calc R U P B -1


_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
Zn01 O1 1.9637(17) . ?
Zn01 N1 1.9877(18) . ?
Zn01 N2 2.0165(18) 7_667 ?
Zn01 N8 2.0378(18) 2_657 ?
Zn02 O3 1.9797(16) . ?
Zn02 N7 2.0164(16) 7_566 ?
Zn02 N6 2.0042(18) . ?
Zn02 N3 2.0294(18) . ?
O2 C10 1.225(3) . ?
O3 C5 1.264(3) . ?
O1 C10 1.278(3) . ?
N1 N2 1.416(2) . ?
N1 C4 1.323(3) . ?
N2 C3 1.312(3) . ?
N7 N6 1.415(2) . ?
N7 C1 1.330(3) . ?
N6 C2 1.328(3) . ?
O4 C5 1.240(3) . ?
N8 C1 1.354(2) . ?
N8 C2 1.357(3) . ?
N3 C4 1.353(3) . ?
N3 C3 1.350(3) . ?
C00D C8 1.399(3) . ?
C00D C8 1.399(3) 6_565 ?
C00D C9 1.502(5) . ?
C4 N5 1.342(3) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
C1 N10 1.344(3) . ?
C3 N4 1.351(3) . ?
C5 C6 1.500(3) . ?
C6 C7 1.384(3) . ?
C6 C8 1.393(3) . ?
C15 H15 0.9300 . ?
C15 C11 1.389(3) . ?
C15 C11 1.389(3) 6_565 ?
C7 H7 0.9300 . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C8 H8 0.9300 . ?
C10 C11 1.499(3) . ?
C2 N9 1.332(3) . ?
C11 C12 1.384(4) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
C12 H12 0.9300 . ?
C12 C13 1.398(3) . ?
C9 H9C 0.9600 . ?
C9 H9D 0.9600 . ?
C9 H9E 0.9600 . ?
C13 C14 1.502(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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 Zn01 N1 118.66(8) . . ?
O1 Zn01 N2 94.28(8) . 7_667 ?
O1 Zn01 N8 116.18(8) . 2_657 ?
N1 Zn01 N2 108.44(7) . 7_667 ?
N1 Zn01 N8 111.13(8) . 2_657 ?
N2 Zn01 N8 105.56(7) 7_667 2_657 ?
O3 Zn02 N7 97.39(7) . 7_566 ?
O3 Zn02 N6 127.83(8) . . ?
O3 Zn02 N3 107.23(8) . . ?
N7 Zn02 N3 108.61(7) 7_566 . ?
N6 Zn02 N7 107.38(7) . 7_566 ?
N6 Zn02 N3 107.05(8) . . ?
C5 O3 Zn02 115.30(15) . . ?
C10 O1 Zn01 114.46(17) . . ?
N2 N1 Zn01 116.96(13) . . ?
C4 N1 Zn01 135.14(14) . . ?
C4 N1 N2 105.45(17) . . ?
N1 N2 Zn01 125.35(13) . 7_667 ?
C3 N2 Zn01 125.01(14) . 7_667 ?
C3 N2 N1 105.61(16) . . ?
N6 N7 Zn02 125.48(13) . 7_566 ?
C1 N7 Zn02 127.42(14) . 7_566 ?
C1 N7 N6 105.46(15) . . ?
N7 N6 Zn02 118.69(13) . . ?
C2 N6 Zn02 130.95(15) . . ?
C2 N6 N7 105.22(17) . . ?
C1 N8 Zn01 128.29(14) . 2_657 ?
C1 N8 C2 102.74(17) . . ?
C2 N8 Zn01 128.97(14) . 2_657 ?
C4 N3 Zn02 129.40(14) . . ?
C3 N3 Zn02 127.01(15) . . ?
C3 N3 C4 103.44(18) . . ?
C8 C00D C8 117.8(3) . 6_565 ?
C8 C00D C9 121.09(15) 6_565 . ?
C8 C00D C9 121.09(15) . . ?
N1 C4 N3 112.46(19) . . ?
N1 C4 N5 123.9(2) . . ?
N5 C4 N3 123.7(2) . . ?
C4 N5 H5A 120.0 . . ?
C4 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N7 C1 N8 113.20(18) . . ?
N7 C1 N10 123.85(19) . . ?
N10 C1 N8 122.9(2) . . ?
N2 C3 N3 113.03(18) . . ?
N2 C3 N4 123.5(2) . . ?
N3 C3 N4 123.4(2) . . ?
O3 C5 C6 118.9(2) . . ?
O4 C5 O3 122.3(2) . . ?
O4 C5 C6 118.7(2) . . ?
C7 C6 C5 117.6(2) . . ?
C7 C6 C8 119.8(2) . . ?
C8 C6 C5 122.49(18) . . ?
C11 C15 H15 120.4 6_565 . ?
C11 C15 H15 120.4 . . ?
C11 C15 C11 119.1(3) . 6_565 ?
C6 C7 C6 120.1(3) . 6_565 ?
C6 C7 H7 119.9 6_565 . ?
C6 C7 H7 119.9 . . ?
C3 N4 H4A 120.0 . . ?
C3 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C00D C8 H8 119.4 . . ?
C6 C8 C00D 121.2(2) . . ?
C6 C8 H8 119.4 . . ?
O2 C10 O1 122.6(2) . . ?
O2 C10 C11 119.9(2) . . ?
O1 C10 C11 117.4(2) . . ?
N6 C2 N8 113.38(19) . . ?
N6 C2 N9 124.1(2) . . ?
N9 C2 N8 122.5(2) . . ?
C15 C11 C10 117.1(2) . . ?
C12 C11 C15 120.4(2) . . ?
C12 C11 C10 122.5(2) . . ?
C1 N10 H10A 120.0 . . ?
C1 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C2 N9 H9A 120.0 . . ?
C2 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C00D C9 H9C 109.5 . . ?
C00D C9 H9D 109.5 . . ?
C00D C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C12 C13 C12 117.5(4) . 6_565 ?
C12 C13 C14 121.23(18) . . ?
C12 C13 C14 121.23(18) 6_565 . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
Zn01 O1 C10 O2 -3.4(3) . . . . ?
Zn01 O1 C10 C11 174.70(17) . . . . ?
Zn01 N1 N2 Zn01 37.2(2) . . . 7_667 ?
Zn01 N1 N2 C3 -164.54(15) . . . . ?
Zn01 N1 C4 N3 161.07(16) . . . . ?
Zn01 N1 C4 N5 -19.9(4) . . . . ?
Zn01 N2 C3 N3 157.40(15) 7_667 . . . ?
Zn01 N2 C3 N4 -21.7(4) 7_667 . . . ?
Zn01 N8 C1 N7 -178.49(16) 2_657 . . . ?
Zn01 N8 C1 N10 1.1(4) 2_657 . . . ?
Zn01 N8 C2 N6 178.30(16) 2_657 . . . ?
Zn01 N8 C2 N9 -2.9(4) 2_657 . . . ?
Zn02 O3 C5 O4 -0.3(3) . . . . ?
Zn02 O3 C5 C6 -176.95(17) . . . . ?
Zn02 N7 N6 Zn02 36.1(2) 7_566 . . . ?
Zn02 N7 N6 C2 -166.53(17) 7_566 . . . ?
Zn02 N7 C1 N8 165.63(15) 7_566 . . . ?
Zn02 N7 C1 N10 -14.0(4) 7_566 . . . ?
Zn02 N6 C2 N8 154.21(17) . . . . ?
Zn02 N6 C2 N9 -24.6(4) . . . . ?
Zn02 N3 C4 N1 175.04(14) . . . . ?
Zn02 N3 C4 N5 -4.0(4) . . . . ?
Zn02 N3 C3 N2 -174.89(15) . . . . ?
Zn02 N3 C3 N4 4.2(4) . . . . ?
O2 C10 C11 C15 -10.3(4) . . . . ?
O2 C10 C11 C12 169.3(3) . . . . ?
O3 C5 C6 C7 -172.5(3) . . . . ?
O3 C5 C6 C8 9.5(4) . . . . ?
O1 C10 C11 C15 171.5(3) . . . . ?
O1 C10 C11 C12 -8.9(4) . . . . ?
N1 N2 C3 N3 -0.9(3) . . . . ?
N1 N2 C3 N4 -180.0(3) . . . . ?
N2 N1 C4 N3 0.2(2) . . . . ?
N2 N1 C4 N5 179.2(2) . . . . ?
N7 N6 C2 N8 0.7(3) . . . . ?
N7 N6 C2 N9 -178.0(3) . . . . ?
N6 N7 C1 N8 -0.3(3) . . . . ?
N6 N7 C1 N10 -179.9(3) . . . . ?
O4 C5 C6 C7 10.7(4) . . . . ?
O4 C5 C6 C8 -167.3(2) . . . . ?
C4 N1 N2 Zn01 -157.82(15) . . . 7_667 ?
C4 N1 N2 C3 0.4(2) . . . . ?
C4 N3 C3 N2 1.0(3) . . . . ?
C4 N3 C3 N4 -179.9(3) . . . . ?
C1 N7 N6 Zn02 -157.65(16) . . . . ?
C1 N7 N6 C2 -0.3(2) . . . . ?
C1 N8 C2 N6 -0.9(3) . . . . ?
C1 N8 C2 N9 177.9(3) . . . . ?
C3 N3 C4 N1 -0.8(3) . . . . ?
C3 N3 C4 N5 -179.8(3) . . . . ?
C5 C6 C7 C6 -179.7(2) . . . 6_565 ?
C5 C6 C8 C00D 177.9(3) . . . . ?
C15 C11 C12 C13 1.3(5) . . . . ?
C7 C6 C8 C00D 0.0(4) . . . . ?
C8 C00D C8 C6 1.7(5) 6_565 . . . ?
C8 C6 C7 C6 -1.6(5) . . . 6_565 ?
C10 C11 C12 C13 -178.4(3) . . . . ?
C2 N8 C1 N7 0.7(3) . . . . ?
C2 N8 C1 N10 -179.7(3) . . . . ?
C11 C15 C11 C10 178.04(19) 6_565 . . . ?
C11 C15 C11 C12 -1.6(5) 6_565 . . . ?
C11 C12 C13 C12 -0.9(7) . . . 6_565 ?
C11 C12 C13 C14 179.4(5) . . . . ?
C9 C00D C8 C6 -177.9(3) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_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 -0.053 -0.019 -0.104 1496 169 ' '
2 1.000 0.136 0.500 10 -1 ' '
3 0.500 0.364 0.500 10 -1 ' '
4 0.500 0.636 0.500 10 -1 ' '
5 1.000 0.864 0.500 10 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
