# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2022785'
loop_
_audit_author_name
_audit_author_address
'Ying-Ying Zhang'
;Zhongyuan University of Technology
China
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-16
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H7 Cd2 N13 O2'
_chemical_formula_sum            'C13 H9 Cd2 N13 O2'
_chemical_formula_weight         604.13
_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'
Cd Cd -0.8075 1.2024 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.8773(5)
_cell_length_b                   10.5015(3)
_cell_length_c                   19.9631(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3538.20(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0683 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9217.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            78314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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                3468
_reflns_number_total             4067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.213
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.052
_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)+(0.0625P)²+16.4699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 H1b-H1a
 1.42 with sigma of 0.02
 O1-H1a
 0.85 with sigma of 0.02
 O1-H1b
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C13(H13)
;
_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
Cd1 Cd 0.13741(2) 0.28575(3) 0.46215(2) 0.02548(12) Uani 1 1 d . . . . .
Cd2 Cd 0.12436(2) 0.65148(4) 0.72408(2) 0.03367(13) Uani 1 1 d . . . . .
O1 O 0.1707(3) 0.4360(5) 0.3895(3) 0.0559(11) Uani 1 1 d D . . . .
O2 O 0.0065(4) 0.7521(6) 0.7470(3) 0.0810(17) Uani 1 1 d . . . . .
N1 N 0.0080(2) 0.2246(4) 0.4895(2) 0.0266(8) Uani 1 1 d . . . . .
N2 N 0.0853(2) 0.4229(4) 0.54216(18) 0.0235(7) Uani 1 1 d . . . . .
N3 N 0.0607(3) 0.5328(4) 0.6350(2) 0.0320(9) Uani 1 1 d . . . . .
N4 N 0.0011(2) 0.4443(4) 0.6281(2) 0.0333(9) Uani 1 1 d . . . . .
N5 N 0.2243(2) 0.6023(4) 0.5197(2) 0.0258(8) Uani 1 1 d . . . . .
N6 N 0.2783(2) 0.6960(4) 0.5342(2) 0.0286(8) Uani 1 1 d . . . . .
N7 N 0.1982(3) 0.6809(4) 0.6221(2) 0.0315(9) Uani 1 1 d . . . . .
N8 N 0.0957(2) 0.1354(4) 0.3877(2) 0.0277(8) Uani 1 1 d . . . . .
N9 N 0.0718(3) -0.0181(4) 0.3145(2) 0.0380(10) Uani 1 1 d . . . . .
N10 N 0.0063(3) -0.0095(4) 0.3555(2) 0.0381(10) Uani 1 1 d . . . . .
N11 N 0.2203(3) 0.0103(4) 0.2511(2) 0.0379(10) Uani 1 1 d . . . . .
N12 N 0.3027(3) 0.1749(5) 0.2621(2) 0.0406(11) Uani 1 1 d . . . . .
N13 N 0.2434(3) 0.1931(4) 0.3075(2) 0.0388(10) Uani 1 1 d . . . . .
C1 C -0.0255(3) 0.1289(5) 0.4546(3) 0.0298(10) Uani 1 1 d . . . . .
C2 C -0.0997(3) 0.0810(5) 0.4731(3) 0.0364(12) Uani 1 1 d . . . . .
H2 H -0.123921 0.015819 0.449069 0.044 Uiso 1 1 calc R . . . .
C3 C -0.1352(3) 0.1342(6) 0.5282(3) 0.0383(13) Uani 1 1 d . . . . .
H3 H -0.184146 0.103050 0.541910 0.046 Uiso 1 1 calc R . . . .
C4 C -0.1012(3) 0.2320(5) 0.5639(3) 0.0327(11) Uani 1 1 d . . . . .
H4 H -0.126325 0.267624 0.600855 0.039 Uiso 1 1 calc R . . . .
C5 C -0.0275(3) 0.2753(4) 0.5424(2) 0.0259(9) Uani 1 1 d . . . . .
C6 C 0.0179(3) 0.3822(4) 0.5725(2) 0.0254(9) Uani 1 1 d . . . . .
C7 C 0.1085(3) 0.5170(4) 0.5829(2) 0.0236(8) Uani 1 1 d . . . . .
C8 C 0.1780(3) 0.5980(4) 0.5736(2) 0.0227(8) Uani 1 1 d . . . . .
C9 C 0.2608(3) 0.7404(5) 0.5953(2) 0.0333(11) Uani 1 1 d . . . . .
H9 H 0.288882 0.804921 0.616683 0.040 Uiso 1 1 calc R . . . .
C10 C 0.0235(3) 0.0830(5) 0.3984(2) 0.0305(10) Uani 1 1 d . . . . .
C11 C 0.1223(3) 0.0704(4) 0.3349(2) 0.0306(10) Uani 1 1 d . . . . .
C12 C 0.1958(3) 0.0930(5) 0.2989(2) 0.0316(10) Uani 1 1 d . . . . .
C13 C 0.2872(4) 0.0657(5) 0.2303(3) 0.0408(12) Uani 1 1 d . . . . .
H13 H 0.319615 0.031846 0.197131 0.049 Uiso 1 1 calc R . . . .
H1A H 0.195(3) 0.497(4) 0.410(3) 0.042(18) Uiso 1 1 d D . . . .
H1B H 0.198(5) 0.407(10) 0.357(4) 0.16(6) Uiso 1 1 d D . . . .


_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
Cd1 O1 2.216(5) . ?
Cd1 N1 2.340(4) . ?
Cd1 N2 2.323(4) . ?
Cd1 N6 2.231(4) 8_655 ?
Cd1 N8 2.280(4) . ?
Cd2 O2 2.299(6) . ?
Cd2 N3 2.423(4) . ?
Cd2 N7 2.406(4) . ?
Cd2 N9 2.450(5) 7_566 ?
Cd2 N11 2.408(5) 7_566 ?
Cd2 N12 2.328(5) 2_565 ?
O1 H1A 0.87(2) . ?
O1 H1B 0.86(2) . ?
N1 C1 1.348(6) . ?
N1 C5 1.326(6) . ?
N2 C6 1.358(6) . ?
N2 C7 1.338(6) . ?
N3 N4 1.377(6) . ?
N3 C7 1.327(6) . ?
N4 C6 1.319(6) . ?
N5 N6 1.371(5) . ?
N5 C8 1.330(6) . ?
N6 C9 1.340(6) . ?
N7 C8 1.347(6) . ?
N7 C9 1.340(6) . ?
N8 C10 1.354(6) . ?
N8 C11 1.333(6) . ?
N9 N10 1.379(7) . ?
N9 C11 1.326(6) . ?
N10 C10 1.327(6) . ?
N11 C12 1.355(7) . ?
N11 C13 1.336(7) . ?
N12 N13 1.365(7) . ?
N12 C13 1.336(7) . ?
N13 C12 1.335(7) . ?
C1 C2 1.399(7) . ?
C1 C10 1.475(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(6) . ?
C5 C6 1.485(6) . ?
C7 C8 1.460(6) . ?
C9 H9 0.9300 . ?
C11 C12 1.452(7) . ?
C13 H13 0.9300 . ?

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 Cd1 N1 125.77(17) . . ?
O1 Cd1 N2 95.99(18) . . ?
O1 Cd1 N6 124.15(17) . 8_655 ?
O1 Cd1 N8 98.29(18) . . ?
N2 Cd1 N1 69.92(13) . . ?
N6 Cd1 N1 109.16(15) 8_655 . ?
N6 Cd1 N2 93.45(14) 8_655 . ?
N6 Cd1 N8 108.93(14) 8_655 . ?
N8 Cd1 N1 71.00(15) . . ?
N8 Cd1 N2 139.54(14) . . ?
O2 Cd2 N3 89.92(19) . . ?
O2 Cd2 N7 123.9(2) . . ?
O2 Cd2 N9 78.6(2) . 7_566 ?
O2 Cd2 N11 149.5(2) . 7_566 ?
O2 Cd2 N12 91.9(2) . 2_565 ?
N3 Cd2 N9 94.93(15) . 7_566 ?
N7 Cd2 N3 71.02(14) . . ?
N7 Cd2 N9 152.07(15) . 7_566 ?
N7 Cd2 N11 86.08(16) . 7_566 ?
N11 Cd2 N3 95.71(15) 7_566 . ?
N11 Cd2 N9 71.04(16) 7_566 7_566 ?
N12 Cd2 N3 151.29(15) 2_565 . ?
N12 Cd2 N7 84.35(16) 2_565 . ?
N12 Cd2 N9 113.52(16) 2_565 7_566 ?
N12 Cd2 N11 97.13(17) 2_565 7_566 ?
Cd1 O1 H1A 109(4) . . ?
Cd1 O1 H1B 113(8) . . ?
H1A O1 H1B 112(3) . . ?
C1 N1 Cd1 118.4(3) . . ?
C5 N1 Cd1 119.8(3) . . ?
C5 N1 C1 121.4(4) . . ?
C6 N2 Cd1 115.3(3) . . ?
C7 N2 Cd1 139.9(3) . . ?
C7 N2 C6 102.0(4) . . ?
N4 N3 Cd2 138.1(3) . . ?
C7 N3 Cd2 111.7(3) . . ?
C7 N3 N4 106.4(4) . . ?
C6 N4 N3 105.1(4) . . ?
C8 N5 N6 104.2(4) . . ?
N5 N6 Cd1 126.2(3) . 8_665 ?
C9 N6 Cd1 125.5(3) . 8_665 ?
C9 N6 N5 107.1(4) . . ?
C8 N7 Cd2 113.3(3) . . ?
C9 N7 Cd2 143.7(3) . . ?
C9 N7 C8 102.3(4) . . ?
C10 N8 Cd1 117.1(3) . . ?
C11 N8 Cd1 140.0(3) . . ?
C11 N8 C10 102.7(4) . . ?
N10 N9 Cd2 139.9(3) . 7_565 ?
C11 N9 Cd2 113.2(4) . 7_565 ?
C11 N9 N10 106.7(4) . . ?
C10 N10 N9 104.8(4) . . ?
C12 N11 Cd2 113.8(4) . 7_565 ?
C13 N11 Cd2 143.7(4) . 7_565 ?
C13 N11 C12 101.4(4) . . ?
N13 N12 Cd2 119.6(3) . 2_564 ?
C13 N12 Cd2 128.4(4) . 2_564 ?
C13 N12 N13 107.0(5) . . ?
C12 N13 N12 104.2(4) . . ?
N1 C1 C2 120.5(5) . . ?
N1 C1 C10 113.7(4) . . ?
C2 C1 C10 125.8(5) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.1(5) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.5(5) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 121.4 . . ?
C3 C4 C5 117.2(5) . . ?
C5 C4 H4 121.4 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 113.1(4) . . ?
C4 C5 C6 125.7(5) . . ?
N2 C6 C5 119.4(4) . . ?
N4 C6 N2 113.6(4) . . ?
N4 C6 C5 127.1(4) . . ?
N2 C7 C8 126.0(4) . . ?
N3 C7 N2 113.0(4) . . ?
N3 C7 C8 121.0(4) . . ?
N5 C8 N7 114.2(4) . . ?
N5 C8 C7 126.5(4) . . ?
N7 C8 C7 119.2(4) . . ?
N6 C9 N7 112.1(4) . . ?
N6 C9 H9 124.0 . . ?
N7 C9 H9 124.0 . . ?
N8 C10 C1 119.5(4) . . ?
N10 C10 N8 113.1(5) . . ?
N10 C10 C1 127.4(5) . . ?
N8 C11 C12 126.6(4) . . ?
N9 C11 N8 112.7(5) . . ?
N9 C11 C12 120.7(5) . . ?
N11 C12 C11 120.3(4) . . ?
N13 C12 N11 114.3(5) . . ?
N13 C12 C11 125.3(5) . . ?
N11 C13 H13 123.5 . . ?
N12 C13 N11 113.1(5) . . ?
N12 C13 H13 123.5 . . ?

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
Cd1 N1 C1 C2 174.0(4) . . . . ?
Cd1 N1 C1 C10 -5.3(5) . . . . ?
Cd1 N1 C5 C4 -173.6(3) . . . . ?
Cd1 N1 C5 C6 8.6(5) . . . . ?
Cd1 N2 C6 N4 163.9(3) . . . . ?
Cd1 N2 C6 C5 -15.0(5) . . . . ?
Cd1 N2 C7 N3 -157.4(4) . . . . ?
Cd1 N2 C7 C8 23.1(7) . . . . ?
Cd1 N6 C9 N7 168.5(3) 8_665 . . . ?
Cd1 N8 C10 N10 -175.6(3) . . . . ?
Cd1 N8 C10 C1 2.9(6) . . . . ?
Cd1 N8 C11 N9 173.5(4) . . . . ?
Cd1 N8 C11 C12 -9.8(8) . . . . ?
Cd2 N3 N4 C6 -154.8(4) . . . . ?
Cd2 N3 C7 N2 161.5(3) . . . . ?
Cd2 N3 C7 C8 -19.0(5) . . . . ?
Cd2 N7 C8 N5 -172.3(3) . . . . ?
Cd2 N7 C8 C7 9.5(5) . . . . ?
Cd2 N7 C9 N6 168.6(4) . . . . ?
Cd2 N9 N10 C10 173.6(4) 7_565 . . . ?
Cd2 N9 C11 N8 -174.8(3) 7_565 . . . ?
Cd2 N9 C11 C12 8.2(6) 7_565 . . . ?
Cd2 N11 C12 N13 -171.0(3) 7_565 . . . ?
Cd2 N11 C12 C11 7.8(6) 7_565 . . . ?
Cd2 N11 C13 N12 165.6(5) 7_565 . . . ?
Cd2 N12 N13 C12 156.4(3) 2_564 . . . ?
Cd2 N12 C13 N11 -153.6(4) 2_564 . . . ?
N1 C1 C2 C3 -0.9(7) . . . . ?
N1 C1 C10 N8 1.6(6) . . . . ?
N1 C1 C10 N10 179.9(5) . . . . ?
N1 C5 C6 N2 4.5(6) . . . . ?
N1 C5 C6 N4 -174.2(5) . . . . ?
N2 C7 C8 N5 8.5(7) . . . . ?
N2 C7 C8 N7 -173.6(4) . . . . ?
N3 N4 C6 N2 0.5(5) . . . . ?
N3 N4 C6 C5 179.3(4) . . . . ?
N3 C7 C8 N5 -171.0(4) . . . . ?
N3 C7 C8 N7 6.9(7) . . . . ?
N4 N3 C7 N2 -0.8(5) . . . . ?
N4 N3 C7 C8 178.7(4) . . . . ?
N5 N6 C9 N7 0.1(6) . . . . ?
N6 N5 C8 N7 -0.6(5) . . . . ?
N6 N5 C8 C7 177.4(4) . . . . ?
N8 C11 C12 N11 172.1(5) . . . . ?
N8 C11 C12 N13 -9.3(8) . . . . ?
N9 N10 C10 N8 0.3(6) . . . . ?
N9 N10 C10 C1 -178.1(5) . . . . ?
N9 C11 C12 N11 -11.4(7) . . . . ?
N9 C11 C12 N13 167.3(5) . . . . ?
N10 N9 C11 N8 1.4(6) . . . . ?
N10 N9 C11 C12 -175.6(4) . . . . ?
N12 N13 C12 N11 0.3(6) . . . . ?
N12 N13 C12 C11 -178.4(5) . . . . ?
N13 N12 C13 N11 0.8(7) . . . . ?
C1 N1 C5 C4 -0.3(7) . . . . ?
C1 N1 C5 C6 -178.1(4) . . . . ?
C1 C2 C3 C4 1.0(8) . . . . ?
C2 C1 C10 N8 -177.6(5) . . . . ?
C2 C1 C10 N10 0.6(8) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C3 C4 C5 N1 0.3(7) . . . . ?
C3 C4 C5 C6 177.8(4) . . . . ?
C4 C5 C6 N2 -173.2(4) . . . . ?
C4 C5 C6 N4 8.1(8) . . . . ?
C5 N1 C1 C2 0.6(7) . . . . ?
C5 N1 C1 C10 -178.7(4) . . . . ?
C6 N2 C7 N3 1.1(5) . . . . ?
C6 N2 C7 C8 -178.4(4) . . . . ?
C7 N2 C6 N4 -1.0(5) . . . . ?
C7 N2 C6 C5 -179.9(4) . . . . ?
C7 N3 N4 C6 0.2(5) . . . . ?
C8 N5 N6 Cd1 -168.0(3) . . . 8_665 ?
C8 N5 N6 C9 0.3(5) . . . . ?
C8 N7 C9 N6 -0.4(6) . . . . ?
C9 N7 C8 N5 0.6(6) . . . . ?
C9 N7 C8 C7 -177.5(4) . . . . ?
C10 N8 C11 N9 -1.2(5) . . . . ?
C10 N8 C11 C12 175.6(5) . . . . ?
C10 C1 C2 C3 178.3(5) . . . . ?
C11 N8 C10 N10 0.5(5) . . . . ?
C11 N8 C10 C1 179.0(4) . . . . ?
C11 N9 N10 C10 -1.0(5) . . . . ?
C12 N11 C13 N12 -0.6(6) . . . . ?
C13 N11 C12 N13 0.1(6) . . . . ?
C13 N11 C12 C11 178.9(5) . . . . ?
C13 N12 N13 C12 -0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2022786'
loop_
_audit_author_name
_audit_author_address
'Ying-Ying Zhang'
;Zhongyuan University of Technology
China
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_audit_creation_date             2020-08-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H5 N13 O Zn2, 0.5(O)'
_chemical_formula_sum            'C13 H12 N13 O3.50 Zn2'
_chemical_formula_weight         537.10
_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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   13.8461(3)
_cell_length_b                   13.8461(3)
_cell_length_c                   23.3810(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4482.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.714
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4114
_reflns_number_total             4166
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.221
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.285
_refine_ls_abs_structure_details 
;
 Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.101(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.038
_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)+(0.1870P)²+32.8806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2240
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.724(4)
 0.276(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_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 0.27654(14) 0.85722(14) 0.83170(8) 0.0261(4) Uani 1 1 d . . . . .
Zn2 Zn 0.22892(16) 0.83647(15) 0.56630(9) 0.0328(5) Uani 1 1 d . . . . .
O1 O 0.3948(13) 0.7769(16) 0.8214(7) 0.067(6) Uani 1 1 d . . . . .
O2 O 0.500000 0.000000 0.165(17) 0.62(15) Uani 1 2 d S TU P . .
N1 N 0.1244(11) 0.8552(12) 0.8360(7) 0.032(3) Uani 1 1 d . . . . .
N2 N 0.1301(14) 0.7922(14) 0.9859(8) 0.045(4) Uani 1 1 d . . . . .
N3 N 0.2214(13) 0.7682(16) 1.0073(7) 0.043(4) Uani 1 1 d . . . . .
N4 N 0.2454(10) 0.8251(14) 0.9213(7) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.5360(10) 0.7342(14) 0.9721(7) 0.037(4) Uani 1 1 d . . . . .
N7 N 0.4580(11) 0.7768(13) 0.9438(7) 0.035(3) Uani 1 1 d . . . . .
N8 N 0.0999(12) 0.8607(15) 0.6847(7) 0.040(4) Uani 1 1 d . . . . .
N9 N 0.1852(10) 0.8492(16) 0.6527(7) 0.041(4) Uani 1 1 d . . . . .
N10 N 0.2258(11) 0.8582(9) 0.7436(5) 0.022(3) Uani 1 1 d . . . . .
N11 N 0.4348(11) 0.8249(12) 0.6959(7) 0.031(3) Uani 1 1 d . . . . .
N12 N 0.5037(13) 0.8114(12) 0.6536(6) 0.036(4) Uani 1 1 d . . . . .
N13 N 0.3660(12) 0.8349(13) 0.6099(6) 0.034(3) Uani 1 1 d . . . . .
N14 N 0.4047(14) 0.7123(16) 1.0271(8) 0.048(5) Uani 1 1 d . . . . .
C1 C 0.0688(14) 0.869(2) 0.7902(10) 0.046(6) Uani 1 1 d . . . . .
C2 C -0.0295(16) 0.8778(19) 0.7945(11) 0.050(6) Uani 1 1 d . . . . .
H2 H -0.067162 0.883250 0.761688 0.060 Uiso 1 1 calc R . . . .
C3 C -0.0717(15) 0.879(2) 0.8473(14) 0.069(9) Uani 1 1 d . . . . .
H3 H -0.137148 0.892781 0.850497 0.083 Uiso 1 1 calc R . . . .
C4 C -0.0178(16) 0.859(2) 0.8972(12) 0.059(6) Uani 1 1 d . . . . .
H4 H -0.047387 0.849765 0.932412 0.070 Uiso 1 1 calc R . . . .
C5 C 0.0843(15) 0.8549(17) 0.8907(9) 0.040(5) Uani 1 1 d . . . . .
C6 C 0.1482(13) 0.8247(13) 0.9331(9) 0.034(4) Uani 1 1 d . . . . .
C7 C 0.2859(12) 0.7883(13) 0.9681(7) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.4982(15) 0.695(2) 1.0227(8) 0.048(6) Uani 1 1 d . . . . .
H8 H 0.534191 0.660723 1.049563 0.058 Uiso 1 1 calc R . . . .
C9 C 0.1311(15) 0.8647(15) 0.7370(8) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.2583(13) 0.8483(14) 0.6913(7) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.3544(13) 0.8386(11) 0.6679(8) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.4565(14) 0.8161(15) 0.6048(9) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.486199 0.806627 0.569569 0.043 Uiso 1 1 calc R . . . .
C33 C 0.3853(15) 0.7631(16) 0.9796(9) 0.040(4) Uani 1 1 d . . . . .


_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 1.994(14) . ?
Zn1 N1 2.110(15) . ?
Zn1 N4 2.183(16) . ?
Zn1 N10 2.176(12) . ?
Zn1 N12 2.015(18) 7_466 ?
Zn2 N3 2.115(18) 6_564 ?
Zn2 N6 1.982(15) 7_466 ?
Zn2 N9 2.115(16) . ?
Zn2 N13 2.154(16) . ?
Zn2 N14 2.172(18) 6_564 ?
N1 C1 1.33(2) . ?
N1 C5 1.39(2) . ?
N2 N3 1.40(3) . ?
N2 C6 1.34(3) . ?
N3 C7 1.31(2) . ?
N4 C6 1.38(2) . ?
N4 C7 1.33(2) . ?
N6 N7 1.40(2) . ?
N6 C8 1.40(2) . ?
N7 C33 1.32(3) . ?
N8 N9 1.41(2) . ?
N8 C9 1.30(3) . ?
N9 C10 1.36(2) . ?
N10 C9 1.32(3) . ?
N10 C10 1.31(2) . ?
N11 N12 1.39(2) . ?
N11 C11 1.31(3) . ?
N12 C12 1.32(3) . ?
N13 C11 1.37(2) . ?
N13 C12 1.29(3) . ?
N14 C8 1.32(3) . ?
N14 C33 1.34(3) . ?
C1 C2 1.37(3) . ?
C1 C9 1.52(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.42(3) . ?
C5 C6 1.39(3) . ?
C7 C33 1.44(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.44(3) . ?
C12 H12 0.9300 . ?

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 N1 144.9(9) . . ?
O1 Zn1 N4 99.4(6) . . ?
O1 Zn1 N10 98.9(6) . . ?
O1 Zn1 N12 110.9(9) . 7_466 ?
N1 Zn1 N4 75.8(6) . . ?
N1 Zn1 N10 73.9(6) . . ?
N10 Zn1 N4 147.7(6) . . ?
N12 Zn1 N1 104.1(7) 7_466 . ?
N12 Zn1 N4 94.5(7) 7_466 . ?
N12 Zn1 N10 103.5(5) 7_466 . ?
N3 Zn2 N9 140.6(8) 6_564 . ?
N3 Zn2 N13 90.8(6) 6_564 . ?
N3 Zn2 N14 77.8(7) 6_564 6_564 ?
N6 Zn2 N3 107.6(8) 7_466 6_564 ?
N6 Zn2 N9 111.6(8) 7_466 . ?
N6 Zn2 N13 101.0(7) 7_466 . ?
N6 Zn2 N14 96.7(8) 7_466 6_564 ?
N9 Zn2 N13 78.5(6) . . ?
N9 Zn2 N14 100.7(7) . 6_564 ?
N13 Zn2 N14 161.2(8) . 6_564 ?
C1 N1 Zn1 122.5(14) . . ?
C1 N1 C5 120.6(17) . . ?
C5 N1 Zn1 116.2(13) . . ?
C6 N2 N3 104.0(16) . . ?
N2 N3 Zn2 133.6(14) . 6_565 ?
C7 N3 Zn2 112.3(13) . 6_565 ?
C7 N3 N2 108.3(16) . . ?
C6 N4 Zn1 112.8(13) . . ?
C7 N4 Zn1 141.6(11) . . ?
C7 N4 C6 104.1(15) . . ?
N7 N6 Zn2 119.3(11) . 8_656 ?
N7 N6 C8 106.0(14) . . ?
C8 N6 Zn2 134.4(14) . 8_656 ?
C33 N7 N6 103.2(14) . . ?
C9 N8 N9 103.1(15) . . ?
N8 N9 Zn2 139.2(11) . . ?
C10 N9 Zn2 114.9(12) . . ?
C10 N9 N8 105.9(14) . . ?
C9 N10 Zn1 115.5(12) . . ?
C10 N10 Zn1 140.5(12) . . ?
C10 N10 C9 103.8(14) . . ?
C11 N11 N12 104.4(15) . . ?
N11 N12 Zn1 124.6(12) . 8_656 ?
C12 N12 Zn1 129.4(13) . 8_656 ?
C12 N12 N11 105.7(17) . . ?
C11 N13 Zn2 111.4(13) . . ?
C12 N13 Zn2 144.9(14) . . ?
C12 N13 C11 102.3(16) . . ?
C8 N14 Zn2 144.1(16) . 6_565 ?
C8 N14 C33 103.2(17) . . ?
C33 N14 Zn2 110.0(14) . 6_565 ?
N1 C1 C2 122(2) . . ?
N1 C1 C9 109.1(16) . . ?
C2 C1 C9 129(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 117(2) . . ?
C5 C4 H4 121.7 . . ?
N1 C5 C4 119(2) . . ?
C6 C5 N1 113.7(18) . . ?
C6 C5 C4 125(2) . . ?
N2 C6 N4 111.8(18) . . ?
N2 C6 C5 129.8(18) . . ?
N4 C6 C5 118.5(18) . . ?
N3 C7 N4 111.8(16) . . ?
N3 C7 C33 117.9(17) . . ?
N4 C7 C33 130.2(16) . . ?
N6 C8 H8 124.5 . . ?
N14 C8 N6 111.1(17) . . ?
N14 C8 H8 124.5 . . ?
N8 C9 N10 115.9(17) . . ?
N8 C9 C1 125.8(18) . . ?
N10 C9 C1 118.1(17) . . ?
N9 C10 C11 115.8(15) . . ?
N10 C10 N9 111.3(16) . . ?
N10 C10 C11 132.8(16) . . ?
N11 C11 N13 113.1(16) . . ?
N11 C11 C10 127.5(16) . . ?
N13 C11 C10 119.2(16) . . ?
N12 C12 H12 122.8 . . ?
N13 C12 N12 114.5(19) . . ?
N13 C12 H12 122.8 . . ?
N7 C33 N14 116.5(18) . . ?
N7 C33 C7 125.0(17) . . ?
N14 C33 C7 118.1(18) . . ?

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 N1 C1 C2 -173(2) . . . . ?
Zn1 N1 C1 C9 11(3) . . . . ?
Zn1 N1 C5 C4 176(2) . . . . ?
Zn1 N1 C5 C6 -20(2) . . . . ?
Zn1 N4 C6 N2 171.5(14) . . . . ?
Zn1 N4 C6 C5 -7(3) . . . . ?
Zn1 N4 C7 N3 -165.6(19) . . . . ?
Zn1 N4 C7 C33 10(4) . . . . ?
Zn1 N10 C9 N8 -176.9(15) . . . . ?
Zn1 N10 C9 C1 -1(2) . . . . ?
Zn1 N10 C10 N9 175.0(15) . . . . ?
Zn1 N10 C10 C11 -6(4) . . . . ?
Zn1 N12 C12 N13 175.9(14) 8_656 . . . ?
Zn2 N3 C7 N4 157.6(14) 6_565 . . . ?
Zn2 N3 C7 C33 -19(3) 6_565 . . . ?
Zn2 N6 N7 C33 176.6(15) 8_656 . . . ?
Zn2 N6 C8 N14 -174.1(18) 8_656 . . . ?
Zn2 N9 C10 N10 178.9(13) . . . . ?
Zn2 N9 C10 C11 0(2) . . . . ?
Zn2 N13 C11 N11 171.5(12) . . . . ?
Zn2 N13 C11 C10 -3(2) . . . . ?
Zn2 N13 C12 N12 -166.2(18) . . . . ?
Zn2 N14 C8 N6 157(2) 6_565 . . . ?
Zn2 N14 C33 N7 -163.7(16) 6_565 . . . ?
Zn2 N14 C33 C7 9(3) 6_565 . . . ?
N1 C1 C2 C3 4(4) . . . . ?
N1 C1 C9 N8 169(2) . . . . ?
N1 C1 C9 N10 -6(3) . . . . ?
N1 C5 C6 N2 -161(2) . . . . ?
N1 C5 C6 N4 18(3) . . . . ?
N2 N3 C7 N4 0(3) . . . . ?
N2 N3 C7 C33 -175.9(18) . . . . ?
N3 N2 C6 N4 -2(2) . . . . ?
N3 N2 C6 C5 177(2) . . . . ?
N3 C7 C33 N7 178(2) . . . . ?
N3 C7 C33 N14 6(3) . . . . ?
N4 C7 C33 N7 3(4) . . . . ?
N4 C7 C33 N14 -169(2) . . . . ?
N6 N7 C33 N14 -3(3) . . . . ?
N6 N7 C33 C7 -175(2) . . . . ?
N7 N6 C8 N14 -1(3) . . . . ?
N8 N9 C10 N10 0(2) . . . . ?
N8 N9 C10 C11 -179.1(17) . . . . ?
N9 N8 C9 N10 1(3) . . . . ?
N9 N8 C9 C1 -175(2) . . . . ?
N9 C10 C11 N11 -171.6(19) . . . . ?
N9 C10 C11 N13 3(3) . . . . ?
N10 C10 C11 N11 10(3) . . . . ?
N10 C10 C11 N13 -176.2(19) . . . . ?
N11 N12 C12 N13 3(2) . . . . ?
N12 N11 C11 N13 0(2) . . . . ?
N12 N11 C11 C10 174.4(17) . . . . ?
C1 N1 C5 C4 6(4) . . . . ?
C1 N1 C5 C6 170(2) . . . . ?
C1 C2 C3 C4 -8(4) . . . . ?
C2 C1 C9 N8 -7(4) . . . . ?
C2 C1 C9 N10 178(3) . . . . ?
C2 C3 C4 C5 10(4) . . . . ?
C3 C4 C5 N1 -10(4) . . . . ?
C3 C4 C5 C6 -172(2) . . . . ?
C4 C5 C6 N2 2(4) . . . . ?
C4 C5 C6 N4 -179(2) . . . . ?
C5 N1 C1 C2 -3(4) . . . . ?
C5 N1 C1 C9 -179.6(19) . . . . ?
C6 N2 N3 Zn2 -149.4(17) . . . 6_565 ?
C6 N2 N3 C7 1(2) . . . . ?
C6 N4 C7 N3 -2(2) . . . . ?
C6 N4 C7 C33 174(2) . . . . ?
C7 N4 C6 N2 2(2) . . . . ?
C7 N4 C6 C5 -176.7(18) . . . . ?
C8 N6 N7 C33 2(2) . . . . ?
C8 N14 C33 N7 2(3) . . . . ?
C8 N14 C33 C7 175(2) . . . . ?
C9 N8 N9 Zn2 -179(2) . . . . ?
C9 N8 N9 C10 0(2) . . . . ?
C9 N10 C10 N9 0(2) . . . . ?
C9 N10 C10 C11 179(2) . . . . ?
C9 C1 C2 C3 179(3) . . . . ?
C10 N10 C9 N8 -1(2) . . . . ?
C10 N10 C9 C1 175(2) . . . . ?
C11 N11 N12 Zn1 -175.2(13) . . . 8_656 ?
C11 N11 N12 C12 -1.5(19) . . . . ?
C11 N13 C12 N12 -3(2) . . . . ?
C12 N13 C11 N11 1(2) . . . . ?
C12 N13 C11 C10 -173.5(17) . . . . ?
C33 N14 C8 N6 0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.724(4)
2 0.276(4)
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 0.000 0.000 10 14 ' '
2 0.000 0.500 0.750 515 223 ' '
3 0.000 0.500 0.250 8 8 ' '
4 0.500 1.000 0.250 515 223 ' '
5 0.500 0.500 0.500 10 14 ' '
6 0.500 0.000 0.750 8 8 ' '
_platon_squeeze_details          
;
;

