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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SNNU-334
_database_code_depnum_ccdc_archive 'CCDC 2209077'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H34 N8 O12 Zn3'
_chemical_formula_weight         1231.04

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pa-3

loop_
_symmetry_equiv_pos_as_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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   23.620(2)
_cell_length_b                   23.620(2)
_cell_length_c                   23.620(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13177(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5245
_cell_measurement_theta_min      2.545
_cell_measurement_theta_max      16.951

_exptl_crystal_description       Octahedron
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      .
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4992
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_T_max  0.8564
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65062
_diffrn_reflns_av_R_equivalents  0.1165
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3891
_reflns_number_gt                1679
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3891
_refine_ls_number_parameters     261
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.11906(3) 0.06629(3) 0.70146(3) 0.0754(3) Uani 1 1 d . D .
N1 N 0.08185(19) 0.0380(2) 0.77276(18) 0.0762(13) Uani 1 1 d . . .
N2 N 0.0017(2) -0.0723(2) 0.9370(2) 0.0779(14) Uani 0.33 1 d P A 1
N3 N 0.17973(19) 0.0102(2) 0.6806(2) 0.0749(12) Uani 1 1 d D . .
N4 N 0.3536(3) -0.1115(2) 0.6929(2) 0.0775(14) Uani 0.33 1 d P B 1
O1 O 0.06771(15) 0.08304(17) 0.64106(14) 0.0859(11) Uani 1 1 d . . .
O2 O 0.04369(17) -0.00467(19) 0.65911(18) 0.1081(14) Uani 1 1 d . . .
O3 O 0.16683(18) 0.13063(18) 0.70856(19) 0.1011(14) Uani 1 1 d . . .
O4 O 0.1069(7) 0.1813(6) 0.7581(8) 0.123(5) Uani 0.66(2) 1 d P C 1
O4' O 0.1282(12) 0.1689(12) 0.7832(15) 0.123(5) Uani 0.34(2) 1 d P C 2
C1 C 0.0496(3) 0.0697(2) 0.8044(3) 0.0915(18) Uani 1 1 d . . .
H1 H 0.0481 0.1081 0.7959 0.110 Uiso 1 1 calc R . .
C2 C 0.0179(2) 0.0511(3) 0.8489(3) 0.0898(19) Uani 1 1 d . . .
H2 H -0.0031 0.0766 0.8704 0.108 Uiso 1 1 calc R . .
C3 C 0.0174(2) -0.0042(3) 0.8613(2) 0.0730(15) Uani 1 1 d . A .
C4 C 0.0498(3) -0.0389(3) 0.8291(3) 0.103(2) Uani 1 1 d . . .
H4 H 0.0519 -0.0773 0.8373 0.124 Uiso 1 1 calc R . .
C5 C 0.0802(3) -0.0166(3) 0.7833(3) 0.097(2) Uani 1 1 d . . .
H5 H 0.0997 -0.0412 0.7596 0.116 Uiso 1 1 calc R . .
C6 C -0.0162(3) -0.0266(3) 0.9098(2) 0.0754(16) Uani 1 1 d . . .
C7 C 0.0017(2) -0.0723(2) 0.9370(2) 0.0779(14) Uani 0.67 1 d P A 1
H7 H 0.0333 -0.0919 0.9242 0.093 Uiso 0.67 1 calc PR A 1
C8 C 0.2324(4) 0.0228(4) 0.6915(4) 0.101(3) Uani 0.813(7) 1 d P D 1
H8 H 0.2408 0.0584 0.7060 0.121 Uiso 0.813(7) 1 calc PR D 1
C9 C 0.2756(3) -0.0146(4) 0.6824(4) 0.107(3) Uani 0.813(7) 1 d P D 1
H9 H 0.3123 -0.0044 0.6922 0.129 Uiso 0.813(7) 1 calc PR D 1
C10 C 0.2661(3) -0.0664(3) 0.6593(2) 0.0796(16) Uani 1 1 d D . .
C11 C 0.2121(4) -0.0759(4) 0.6424(3) 0.086(3) Uani 0.813(7) 1 d P D 1
H11 H 0.2032 -0.1088 0.6227 0.103 Uiso 0.813(7) 1 calc PR D 1
C12 C 0.1712(4) -0.0376(4) 0.6541(3) 0.085(2) Uani 0.813(7) 1 d P D 1
H12 H 0.1345 -0.0459 0.6425 0.102 Uiso 0.813(7) 1 calc PR D 1
C8' C 0.2178(9) -0.0068(11) 0.7220(10) 0.101(3) Uani 0.187(7) 1 d PD D 2
H8' H 0.2134 0.0086 0.7580 0.121 Uiso 0.187(7) 1 calc PR D 2
C9' C 0.2620(12) -0.0450(11) 0.7143(7) 0.107(3) Uani 0.187(7) 1 d PD D 2
H9' H 0.2866 -0.0553 0.7432 0.129 Uiso 0.187(7) 1 calc PR D 2
C11' C 0.2310(10) -0.0522(11) 0.6157(9) 0.086(3) Uani 0.187(7) 1 d PD D 2
H11' H 0.2351 -0.0670 0.5794 0.103 Uiso 0.187(7) 1 calc PR D 2
C12' C 0.1889(12) -0.0144(10) 0.6297(8) 0.085(2) Uani 0.187(7) 1 d PD D 2
H12' H 0.1640 -0.0047 0.6008 0.102 Uiso 0.187(7) 1 calc PR D 2
C13 C 0.3110(2) -0.1085(2) 0.6530(3) 0.0738(15) Uani 1 1 d . B .
C14 C 0.3536(3) -0.1115(2) 0.6929(2) 0.0775(14) Uani 0.67 1 d P B 2
H14 H 0.3559 -0.0849 0.7219 0.093 Uiso 0.67 1 calc PR B 2
C15 C 0.0377(3) 0.0390(3) 0.6316(3) 0.0828(17) Uani 1 1 d . D .
C16 C -0.0052(2) 0.0426(3) 0.5865(2) 0.0664(14) Uani 1 1 d . . .
C17 C -0.0037(2) 0.0838(2) 0.5472(3) 0.0719(15) Uani 1 1 d . D .
H17 H 0.0246 0.1110 0.5489 0.086 Uiso 1 1 calc R . .
C18 C 0.1563(3) 0.1716(3) 0.7384(3) 0.103(2) Uani 1 1 d . C .
C19 C 0.1996(3) 0.2181(2) 0.7397(3) 0.0784(16) Uani 1 1 d . . .
C20 C 0.1992(2) 0.2595(3) 0.7804(2) 0.0733(15) Uani 1 1 d . D .
H20 H 0.1707 0.2596 0.8075 0.088 Uiso 1 1 calc R . .


_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 O3 1.900(4) . ?
Zn1 O1 1.914(3) . ?
Zn1 N3 2.012(4) . ?
Zn1 N1 2.014(4) . ?
N1 C1 1.304(6) . ?
N1 C5 1.313(6) . ?
N2 C6 1.324(6) . ?
N2 C6 1.359(6) 9_546 ?
N3 C8 1.304(8) . ?
N3 C12 1.308(7) . ?
N3 C12' 1.354(10) . ?
N3 C8' 1.389(10) . ?
N4 C13 1.331(6) 11_556 ?
N4 C13 1.380(6) . ?
O1 C15 1.278(6) . ?
O2 C15 1.227(6) . ?
O3 C18 1.223(7) . ?
O4 C18 1.278(16) . ?
O4' C18 1.25(3) . ?
C1 C2 1.363(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.338(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(7) . ?
C3 C6 1.492(7) . ?
C4 C5 1.401(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.359(6) 5_456 ?
C6 N2 1.359(6) 5_456 ?
C8 C9 1.367(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.356(8) . ?
C10 C11' 1.365(10) . ?
C10 C9' 1.397(10) . ?
C10 C13 1.461(7) . ?
C11 C12 1.352(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C8' C9' 1.390(10) . ?
C8' H8' 0.9300 . ?
C9' H9' 0.9300 . ?
C11' C12' 1.375(10) . ?
C11' H11' 0.9300 . ?
C12' H12' 0.9300 . ?
C13 C14 1.331(6) 8_645 ?
C13 N4 1.331(6) 8_645 ?
C15 C16 1.473(7) . ?
C16 C17 1.344(6) . ?
C16 C17 1.354(6) 7 ?
C17 C16 1.354(6) 10_545 ?
C17 H17 0.9300 . ?
C18 C19 1.500(8) . ?
C19 C20 1.361(6) 12_565 ?
C19 C20 1.370(6) . ?
C20 C19 1.361(6) 6_456 ?
C20 H20 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
O3 Zn1 O1 106.06(18) . . ?
O3 Zn1 N3 97.2(2) . . ?
O1 Zn1 N3 113.88(18) . . ?
O3 Zn1 N1 116.8(2) . . ?
O1 Zn1 N1 114.54(17) . . ?
N3 Zn1 N1 107.28(19) . . ?
C1 N1 C5 115.9(5) . . ?
C1 N1 Zn1 122.9(4) . . ?
C5 N1 Zn1 119.8(4) . . ?
C6 N2 C6 119.5(6) . 9_546 ?
C8 N3 C12 116.0(6) . . ?
C8 N3 C12' 96.9(13) . . ?
C12 N3 C12' 39.4(9) . . ?
C8 N3 C8' 46.3(9) . . ?
C12 N3 C8' 100.8(12) . . ?
C12' N3 C8' 113(2) . . ?
C8 N3 Zn1 118.8(5) . . ?
C12 N3 Zn1 125.2(5) . . ?
C12' N3 Zn1 127.9(14) . . ?
C8' N3 Zn1 118.7(14) . . ?
C13 N4 C13 118.8(6) 11_556 . ?
C15 O1 Zn1 108.3(4) . . ?
C18 O3 Zn1 124.3(5) . . ?
N1 C1 C2 125.4(6) . . ?
N1 C1 H1 117.3 . . ?
C2 C1 H1 117.3 . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 117.6(6) . . ?
C2 C3 C6 121.3(6) . . ?
C4 C3 C6 121.1(6) . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.1(6) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
N2 C6 C7 120.5(6) . 5_456 ?
N2 C6 N2 120.5(6) . 5_456 ?
C7 C6 N2 0.0(6) 5_456 5_456 ?
N2 C6 C3 119.6(7) . . ?
C7 C6 C3 119.8(6) 5_456 . ?
N2 C6 C3 119.8(6) 5_456 . ?
N3 C8 C9 122.2(7) . . ?
N3 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 121.6(7) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 115.0(7) . . ?
C11 C10 C11' 41.0(10) . . ?
C9 C10 C11' 100.5(12) . . ?
C11 C10 C9' 105.6(12) . . ?
C9 C10 C9' 46.5(10) . . ?
C11' C10 C9' 124.8(18) . . ?
C11 C10 C13 122.6(6) . . ?
C9 C10 C13 122.4(6) . . ?
C11' C10 C13 122.1(13) . . ?
C9' C10 C13 113.1(13) . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N3 C12 C11 124.4(7) . . ?
N3 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N3 C8' C9' 126(3) . . ?
N3 C8' H8' 117.2 . . ?
C9' C8' H8' 117.2 . . ?
C8' C9' C10 114(2) . . ?
C8' C9' H9' 122.9 . . ?
C10 C9' H9' 122.9 . . ?
C10 C11' C12' 115(3) . . ?
C10 C11' H11' 122.7 . . ?
C12' C11' H11' 122.7 . . ?
N3 C12' C11' 127(3) . . ?
N3 C12' H12' 116.3 . . ?
C11' C12' H12' 116.3 . . ?
C14 C13 N4 0.0(6) 8_645 8_645 ?
C14 C13 N4 121.2(6) 8_645 . ?
N4 C13 N4 121.2(6) 8_645 . ?
C14 C13 C10 118.9(6) 8_645 . ?
N4 C13 C10 118.9(6) 8_645 . ?
N4 C13 C10 119.6(6) . . ?
O2 C15 O1 121.9(6) . . ?
O2 C15 C16 120.7(6) . . ?
O1 C15 C16 117.4(6) . . ?
C17 C16 C17 118.5(6) . 7 ?
C17 C16 C15 121.6(6) . . ?
C17 C16 C15 119.9(7) 7 . ?
C16 C17 C16 121.5(6) . 10_545 ?
C16 C17 H17 119.3 . . ?
C16 C17 H17 119.3 10_545 . ?
O3 C18 O4' 123.8(15) . . ?
O3 C18 O4 122.6(9) . . ?
O4' C18 O4 38.3(11) . . ?
O3 C18 C19 116.9(7) . . ?
O4' C18 C19 112.5(15) . . ?
O4 C18 C19 118.9(9) . . ?
C20 C19 C20 118.5(6) 12_565 . ?
C20 C19 C18 119.3(7) 12_565 . ?
C20 C19 C18 122.2(7) . . ?
C19 C20 C19 121.5(6) 6_456 . ?
C19 C20 H20 119.3 6_456 . ?
C19 C20 H20 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zn1 N1 C1 57.0(5) . . . . ?
O1 Zn1 N1 C1 -67.9(5) . . . . ?
N3 Zn1 N1 C1 164.7(4) . . . . ?
O3 Zn1 N1 C5 -136.5(4) . . . . ?
O1 Zn1 N1 C5 98.6(5) . . . . ?
N3 Zn1 N1 C5 -28.8(5) . . . . ?
O3 Zn1 N3 C8 18.4(6) . . . . ?
O1 Zn1 N3 C8 129.5(6) . . . . ?
N1 Zn1 N3 C8 -102.7(6) . . . . ?
O3 Zn1 N3 C12 -158.2(5) . . . . ?
O1 Zn1 N3 C12 -47.1(6) . . . . ?
N1 Zn1 N3 C12 80.8(6) . . . . ?
O3 Zn1 N3 C12' -108.7(13) . . . . ?
O1 Zn1 N3 C12' 2.5(13) . . . . ?
N1 Zn1 N3 C12' 130.3(13) . . . . ?
O3 Zn1 N3 C8' 71.6(11) . . . . ?
O1 Zn1 N3 C8' -177.3(11) . . . . ?
N1 Zn1 N3 C8' -49.4(11) . . . . ?
O3 Zn1 O1 C15 174.8(4) . . . . ?
N3 Zn1 O1 C15 69.1(4) . . . . ?
N1 Zn1 O1 C15 -54.9(4) . . . . ?
O1 Zn1 O3 C18 88.7(6) . . . . ?
N3 Zn1 O3 C18 -153.9(6) . . . . ?
N1 Zn1 O3 C18 -40.4(6) . . . . ?
C5 N1 C1 C2 4.5(9) . . . . ?
Zn1 N1 C1 C2 171.4(5) . . . . ?
N1 C1 C2 C3 -2.3(10) . . . . ?
C1 C2 C3 C4 1.3(9) . . . . ?
C1 C2 C3 C6 179.5(5) . . . . ?
C2 C3 C4 C5 -2.8(9) . . . . ?
C6 C3 C4 C5 179.0(5) . . . . ?
C1 N1 C5 C4 -5.8(9) . . . . ?
Zn1 N1 C5 C4 -173.3(5) . . . . ?
C3 C4 C5 N1 5.3(10) . . . . ?
C6 N2 C6 C7 -1.3(11) 9_546 . . 5_456 ?
C6 N2 C6 N2 -1.3(11) 9_546 . . 5_456 ?
C6 N2 C6 C3 175.1(3) 9_546 . . . ?
C2 C3 C6 N2 -149.7(6) . . . . ?
C4 C3 C6 N2 28.4(8) . . . . ?
C2 C3 C6 C7 26.7(8) . . . 5_456 ?
C4 C3 C6 C7 -155.2(6) . . . 5_456 ?
C2 C3 C6 N2 26.7(8) . . . 5_456 ?
C4 C3 C6 N2 -155.2(6) . . . 5_456 ?
C12 N3 C8 C9 -7.9(11) . . . . ?
C12' N3 C8 C9 -44.1(14) . . . . ?
C8' N3 C8 C9 72(2) . . . . ?
Zn1 N3 C8 C9 175.2(6) . . . . ?
N3 C8 C9 C10 2.5(13) . . . . ?
C8 C9 C10 C11 4.9(11) . . . . ?
C8 C9 C10 C11' 45.4(14) . . . . ?
C8 C9 C10 C9' -83.2(19) . . . . ?
C8 C9 C10 C13 -175.4(7) . . . . ?
C9 C10 C11 C12 -6.6(10) . . . . ?
C11' C10 C11 C12 -83(2) . . . . ?
C9' C10 C11 C12 42.2(14) . . . . ?
C13 C10 C11 C12 173.7(6) . . . . ?
C8 N3 C12 C11 6.1(10) . . . . ?
C12' N3 C12 C11 74(3) . . . . ?
C8' N3 C12 C11 -40.2(13) . . . . ?
Zn1 N3 C12 C11 -177.2(5) . . . . ?
C10 C11 C12 N3 1.3(11) . . . . ?
C8 N3 C8' C9' -76.2(15) . . . . ?
C12 N3 C8' C9' 39.6(8) . . . . ?
C12' N3 C8' C9' 0.4(6) . . . . ?
Zn1 N3 C8' C9' -179.9(4) . . . . ?
N3 C8' C9' C10 0.1(6) . . . . ?
C11 C10 C9' C8' -40.4(10) . . . . ?
C9 C10 C9' C8' 69.5(13) . . . . ?
C11' C10 C9' C8' 0.1(13) . . . . ?
C13 C10 C9' C8' -177.1(5) . . . . ?
C11 C10 C11' C12' 71.8(18) . . . . ?
C9 C10 C11' C12' -44.4(13) . . . . ?
C9' C10 C11' C12' -0.7(17) . . . . ?
C13 C10 C11' C12' 176.3(9) . . . . ?
C8 N3 C12' C11' 44.0(14) . . . . ?
C12 N3 C12' C11' -79(2) . . . . ?
C8' N3 C12' C11' -1.1(14) . . . . ?
Zn1 N3 C12' C11' 179.2(10) . . . . ?
C10 C11' C12' N3 1.2(18) . . . . ?
C13 N4 C13 C14 0.3(11) 11_556 . . 8_645 ?
C13 N4 C13 N4 0.3(11) 11_556 . . 8_645 ?
C13 N4 C13 C10 174.5(3) 11_556 . . . ?
C11 C10 C13 C14 27.5(9) . . . 8_645 ?
C9 C10 C13 C14 -152.2(7) . . . 8_645 ?
C11' C10 C13 C14 -21.5(15) . . . 8_645 ?
C9' C10 C13 C14 155.8(12) . . . 8_645 ?
C11 C10 C13 N4 27.5(9) . . . 8_645 ?
C9 C10 C13 N4 -152.2(7) . . . 8_645 ?
C11' C10 C13 N4 -21.5(15) . . . 8_645 ?
C9' C10 C13 N4 155.8(12) . . . 8_645 ?
C11 C10 C13 N4 -146.9(7) . . . . ?
C9 C10 C13 N4 33.5(9) . . . . ?
C11' C10 C13 N4 164.2(13) . . . . ?
C9' C10 C13 N4 -18.6(13) . . . . ?
Zn1 O1 C15 O2 0.3(7) . . . . ?
Zn1 O1 C15 C16 179.8(4) . . . . ?
O2 C15 C16 C17 -163.6(6) . . . . ?
O1 C15 C16 C17 16.8(8) . . . . ?
O2 C15 C16 C17 16.2(8) . . . 7 ?
O1 C15 C16 C17 -163.4(5) . . . 7 ?
C17 C16 C17 C16 -0.9(11) 7 . . 10_545 ?
C15 C16 C17 C16 178.9(4) . . . 10_545 ?
Zn1 O3 C18 O4' 30(2) . . . . ?
Zn1 O3 C18 O4 -16.0(15) . . . . ?
Zn1 O3 C18 C19 178.8(4) . . . . ?
O3 C18 C19 C20 15.3(9) . . . 12_565 ?
O4' C18 C19 C20 167.4(17) . . . 12_565 ?
O4 C18 C19 C20 -150.4(12) . . . 12_565 ?
O3 C18 C19 C20 -164.9(6) . . . . ?
O4' C18 C19 C20 -12.8(18) . . . . ?
O4 C18 C19 C20 29.4(14) . . . . ?
C20 C19 C20 C19 -2.1(11) 12_565 . . 6_456 ?
C18 C19 C20 C19 178.1(4) . . . 6_456 ?

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
1 -0.151 0.151 0.651 512.7 109.3
2 -0.151 0.349 0.151 512.7 109.9
3 0.151 0.651 0.849 512.6 109.5
4 0.151 0.849 0.349 512.7 109.9
5 0.349 0.151 0.849 512.7 110.0
6 0.349 0.349 0.349 512.7 109.7
7 0.651 0.651 0.651 512.6 108.9
8 0.651 0.849 0.151 512.7 109.4
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_SNNU-336
_database_code_depnum_ccdc_archive 'CCDC 2209079'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H12 N2 O4 Zn'
_chemical_formula_sum            'C20 H12 N2 O4 Zn'
_chemical_formula_weight         409.72
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -y+1/2,-z,x+1/2
5 z+1/2,-x+1/2,-y
6 -y,z+1/2,-x+1/2
7 -z+1/2,-x,y+1/2
8 -z,x+1/2,-y+1/2
9 y+1/2,-z+1/2,-x
10 x+1/2,-y+1/2,-z
11 -x,y+1/2,-z+1/2
12 -x+1/2,-y,z+1/2
13 -x,-y,-z
14 -z,-x,-y
15 -y,-z,-x
16 y-1/2,z,-x-1/2
17 -z-1/2,x-1/2,y
18 y,-z-1/2,x-1/2
19 z-1/2,x,-y-1/2
20 z,-x-1/2,y-1/2
21 -y-1/2,z-1/2,x
22 -x-1/2,y-1/2,z
23 x,-y-1/2,z-1/2
24 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      205
_cell_length_a                   23.941(2)
_cell_length_b                   23.941(2)
_cell_length_c                   23.941(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13722(2)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      2.406
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1898
_exptl_crystal_description       block
_exptl_crystal_F_000             5001.6489
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            4679
_diffrn_reflns_theta_full        26.3474
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.70
_diffrn_ambient_temperature      153.0
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              29
_reflns_limit_k_min              2
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                4301
_reflns_number_total             4679
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.5356
_refine_diff_density_min         -0.5273
_refine_diff_density_rms         0.1319
_refine_ls_d_res_high            0.8007
_refine_ls_d_res_low             11.9706
_refine_ls_goodness_of_fit_ref   1.0074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.0074
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²+19.4563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1524
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C9(H9), C17(H17), C11(H11), C20(H20), C5(H5), C1(H1),
 C12(H12), C14(H14), C2(H2), C4(H4)
;
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_refinement_flags_posn
Zn1 Zn 0.566413(12) 0.701315(12) 0.380465(12) 0.02477(14) Uani 1.000000 .
O3 O 0.58309(8) 0.64116(8) 0.43300(8) 0.0328(4) Uani 1.000000 .
O1 O 0.63241(8) 0.70761(9) 0.33387(8) 0.0342(4) Uani 1.000000 .
N1 N 0.51195(9) 0.67786(9) 0.31955(9) 0.0283(5) Uani 1.000000 .
N2 N 0.53859(9) 0.77294(9) 0.41703(9) 0.0280(5) Uani 1.000000 .
O4 O 0.49566(10) 0.66012(10) 0.45727(11) 0.0509(6) Uani 1.000000 .
O2 O 0.68425(10) 0.75565(12) 0.39401(11) 0.0566(7) Uani 1.000000 .
C16 C 0.54243(11) 0.58729(11) 0.50519(11) 0.0270(5) Uani 1.000000 .
C8 C 0.46173(12) 0.65464(12) 0.32981(11) 0.0310(6) Uani 1.000000 .
H8 H 0.45199(12) 0.64580(12) 0.36725(11) 0.0372(7) Uiso 1.000000 R
C7 C 0.50300(11) 0.92743(11) 0.56229(11) 0.0281(5) Uani 1.000000 .
H7 H 0.53484(11) 0.90748(11) 0.57505(11) 0.0338(7) Uiso 1.000000 R
C10 C 0.43703(11) 0.65620(11) 0.23237(12) 0.0297(6) Uani 1.000000 .
C6 C 0.47448(11) 0.90900(10) 0.51469(11) 0.0270(5) Uani 1.000000 .
C9 C 0.42389(12) 0.64324(12) 0.28770(12) 0.0338(6) Uani 1.000000 .
H9 H 0.38894(12) 0.62659(12) 0.29641(12) 0.0405(7) Uiso 1.000000 R
C17 C 0.50295(10) 0.58480(11) 0.54770(11) 0.0275(5) Uani 1.000000 .
H17 H 0.47432(10) 0.61220(11) 0.54968(11) 0.0330(6) Uiso 1.000000 R
C18 C 0.67621(11) 0.73468(12) 0.34728(11) 0.0303(6) Uani 1.000000 .
C19 C 0.72148(11) 0.73548(11) 0.30374(11) 0.0276(5) Uani 1.000000 .
C11 C 0.48992(12) 0.67823(13) 0.22203(12) 0.0341(6) Uani 1.000000 .
H11 H 0.50129(12) 0.68636(13) 0.18490(12) 0.0409(7) Uiso 1.000000 R
C20 C 0.72275(11) 0.69516(10) 0.26167(11) 0.0266(5) Uani 1.000000 .
H20 H 0.69494(11) 0.66688(10) 0.26054(11) 0.0320(6) Uiso 1.000000 R
C5 C 0.57276(11) 0.80591(12) 0.44686(12) 0.0324(6) Uani 1.000000 .
H5 H 0.61185(11) 0.79925(12) 0.44533(12) 0.0389(7) Uiso 1.000000 R
C3 C 0.49620(11) 0.86099(11) 0.48160(11) 0.0274(5) Uani 1.000000 .
C15 C 0.53889(13) 0.63273(12) 0.46265(12) 0.0342(6) Uani 1.000000 .
C1 C 0.48349(12) 0.78424(13) 0.41837(13) 0.0356(6) Uani 1.000000 .
H1 H 0.45893(12) 0.76150(13) 0.39705(13) 0.0427(7) Uiso 1.000000 R
C12 C 0.52547(12) 0.68809(13) 0.26601(12) 0.0335(6) Uani 1.000000 .
H12 H 0.56144(12) 0.70290(13) 0.25818(12) 0.0402(7) Uiso 1.000000 R
C14 C 0.39281(12) 0.68951(12) 0.14447(12) 0.0327(6) Uani 1.000000 .
H14 H 0.42028(12) 0.71808(12) 0.14246(12) 0.0393(7) Uiso 1.000000 R
C13 C 0.39519(12) 0.64969(12) 0.18732(12) 0.0316(6) Uani 1.000000 .
C2 C 0.46120(12) 0.82737(12) 0.44933(13) 0.0337(6) Uani 1.000000 .
H2 H 0.42211(12) 0.83418(12) 0.44869(13) 0.0405(7) Uiso 1.000000 R
C4 C 0.55326(12) 0.84913(12) 0.47968(12) 0.0337(6) Uani 1.000000 .
H4 H 0.57872(12) 0.87084(12) 0.50101(12) 0.0404(7) Uiso 1.000000 R


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 O3 1.9533(19) . ?
Zn1 O1 1.9399(19) . ?
Zn1 N1 2.035(2) . ?
Zn1 N2 2.037(2) . ?
O3 C15 1.290(4) . ?
O1 C18 1.274(3) . ?
N1 C8 1.347(3) . ?
N1 C12 1.344(4) . ?
N2 C5 1.342(4) . ?
N2 C1 1.347(4) . ?
O4 C15 1.232(4) . ?
O2 C18 1.241(4) . ?
C16 C17 1.389(4) 3 ?
C16 C17 1.390(4) . ?
C16 C15 1.492(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.386(4) 8_656 ?
C7 C6 1.400(4) . ?
C10 C9 1.396(4) . ?
C10 C11 1.394(4) . ?
C10 C13 1.480(4) . ?
C6 C3 1.490(3) . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.504(3) . ?
C19 C20 1.395(4) . ?
C19 C20 1.388(4) 5_566 ?
C11 H11 0.9500 . ?
C11 C12 1.374(4) . ?
C20 H20 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.381(4) . ?
C3 C2 1.395(4) . ?
C3 C4 1.396(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(4) . ?
C12 H12 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.393(4) 6_655 ?
C14 C13 1.402(4) . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?

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 O3 105.13(9) . . ?
N1 Zn1 O3 112.89(9) . . ?
N1 Zn1 O1 97.54(9) . . ?
N2 Zn1 O3 114.25(9) . . ?
N2 Zn1 O1 116.61(9) . . ?
N2 Zn1 N1 109.31(9) . . ?
C15 O3 Zn1 107.57(18) . . ?
C18 O1 Zn1 124.42(18) . . ?
C8 N1 Zn1 123.70(18) . . ?
C12 N1 Zn1 118.60(18) . . ?
C12 N1 C8 117.6(2) . . ?
C5 N2 Zn1 121.62(18) . . ?
C1 N2 Zn1 119.96(18) . . ?
C1 N2 C5 117.8(2) . . ?
C15 C16 C17 120.8(2) . 3 ?
C15 C16 C17 119.5(2) . . ?
H8 C8 N1 118.89(15) . . ?
C9 C8 N1 122.2(2) . . ?
C9 C8 H8 118.89(16) . . ?
C6 C7 H7 119.64(15) . . ?
C6 C7 H7 119.64(15) 8_656 . ?
C11 C10 C9 117.2(3) . . ?
C13 C10 C9 121.0(2) . . ?
C13 C10 C11 121.7(3) . . ?
C3 C6 C7 120.2(2) . 9_466 ?
C3 C6 C7 120.4(2) . . ?
C10 C9 C8 120.0(3) . . ?
H9 C9 C8 119.99(16) . . ?
H9 C9 C10 119.99(16) . . ?
H17 C17 C16 119.85(15) . . ?
H17 C17 C16 119.85(15) . 2 ?
O2 C18 O1 124.1(3) . . ?
C19 C18 O1 115.2(2) . . ?
C19 C18 O2 120.5(2) . . ?
C20 C19 C18 119.7(2) 5_566 . ?
C20 C19 C18 120.5(2) . . ?
H11 C11 C10 120.28(17) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.28(16) . . ?
H20 C20 C19 119.90(15) . . ?
H20 C20 C19 119.90(15) . 4_664 ?
H5 C5 N2 118.75(15) . . ?
C4 C5 N2 122.5(3) . . ?
C4 C5 H5 118.75(17) . . ?
C2 C3 C6 122.0(2) . . ?
C4 C3 C6 121.1(2) . . ?
C4 C3 C2 116.9(2) . . ?
O4 C15 O3 123.2(3) . . ?
C16 C15 O3 116.3(3) . . ?
C16 C15 O4 120.5(3) . . ?
H1 C1 N2 118.58(15) . . ?
C2 C1 N2 122.8(3) . . ?
C2 C1 H1 118.58(17) . . ?
C11 C12 N1 123.4(3) . . ?
H12 C12 N1 118.32(15) . . ?
H12 C12 C11 118.32(16) . . ?
C13 C14 H14 119.90(16) . . ?
C13 C14 H14 119.90(16) 6_655 . ?
C14 C13 C10 119.3(2) . . ?
C14 C13 C10 120.7(3) 7_564 . ?
C1 C2 C3 119.8(3) . . ?
H2 C2 C3 120.09(15) . . ?
H2 C2 C1 120.09(17) . . ?
C3 C4 C5 120.1(3) . . ?
H4 C4 C5 119.93(17) . . ?
H4 C4 C3 119.93(16) . . ?


_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_SNNU-335
_database_code_depnum_ccdc_archive 'CCDC 2209078'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-09-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H14 N4 O4 Zn'
_chemical_formula_sum            'C20 H14 N4 O4 Zn'
_chemical_formula_weight         439.72
_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      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y+1/2, -z, x+1/2'
'z+1/2, -x+1/2, -y'
'-y, z+1/2, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y-1/2, z, -x-1/2'
'-z-1/2, x-1/2, y'
'y, -z-1/2, x-1/2'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y-1/2, z-1/2, x'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.978(2)
_cell_length_b                   23.978(2)
_cell_length_c                   23.978(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13787(4)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9716
_cell_measurement_temperature    153.00
_cell_measurement_theta_max      26.288
_cell_measurement_theta_min      2.548
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    1.098
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0678 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.9101.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.014
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.011
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0073
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            422941
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         1.699
_diffrn_ambient_temperature      153.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4242
_reflns_number_total             4677
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.098
_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)+(0.1783P)²+22.1618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2573
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Rotating group:
 N3(H3a,H3b)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C12(H12), C11(H11), C9(H9), C8(H8), C2(H2), C1(H1), C14(H14),
 C7(H7)
2.c X=CH2 refined with riding coordinates:
 N4(H4a,H4b)
;
_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 0.70140(2) 0.11910(2) 0.06598(2) 0.0346(2) Uani 1 1 d . . . . .
N1 N 0.67928(15) 0.18048(14) 0.01155(14) 0.0393(8) Uani 1 1 d . . . . .
O3 O 0.63976(14) 0.06857(13) 0.08342(14) 0.0455(7) Uani 1 1 d . . . . .
O1 O 0.70636(14) 0.16660(13) 0.13168(13) 0.0462(7) Uani 1 1 d . . . . .
N2 N 0.77290(14) 0.08211(14) 0.03847(14) 0.0366(7) Uani 1 1 d . . . . .
C3 C 0.65792(17) 0.26729(18) -0.06366(17) 0.0390(9) Uani 1 1 d . . . . .
C19 C 0.58708(16) -0.00442(16) 0.04249(16) 0.0346(8) Uani 1 1 d . . . . .
O4 O 0.66037(17) 0.04457(18) -0.00254(15) 0.0651(11) Uani 1 1 d . . . . .
C10 C 0.86100(16) 0.01785(16) -0.00412(16) 0.0359(8) Uani 1 1 d . . . . .
O2 O 0.7574(2) 0.10891(19) 0.18063(18) 0.0857(16) Uani 1 1 d . . . . .
C17 C 0.77911(17) 0.19679(16) 0.25932(16) 0.0361(8) Uani 1 1 d . . . . .
C18 C 0.63201(19) 0.03809(19) 0.04009(18) 0.0436(9) Uani 1 1 d . . . . .
C16 C 0.73679(17) 0.19853(16) 0.21906(16) 0.0356(8) Uani 1 1 d . . . . .
C20 C 0.58496(16) -0.04662(17) 0.00241(16) 0.0356(8) Uani 1 1 d . . . . .
C4 C 0.67982(19) 0.27742(18) -0.01164(19) 0.0440(9) Uani 1 1 d . . . . .
H4 H 0.6884 0.3145 -0.0007 0.053 Uiso 1 1 calc R . . . .
C5 C 0.6894(2) 0.23404(18) 0.02448(18) 0.0445(10) Uani 1 1 d . . . . .
H5 H 0.7038 0.2423 0.0604 0.053 Uiso 1 1 calc R . . . .
C12 C 0.78406(19) 0.0805(2) -0.01649(18) 0.0456(10) Uani 1 1 d . . . . .
H12 H 0.7612 0.1017 -0.0410 0.055 Uiso 1 1 calc R . . . .
C11 C 0.82718(18) 0.04961(19) -0.03888(17) 0.0414(9) Uani 1 1 d . . . . .
H11 H 0.8337 0.0500 -0.0780 0.050 Uiso 1 1 calc R . . . .
C9 C 0.84933(19) 0.01983(19) 0.05310(18) 0.0430(9) Uani 1 1 d . . . . .
H9 H 0.8712 -0.0013 0.0785 0.052 Uiso 1 1 calc R . . . .
C8 C 0.80642(19) 0.05219(19) 0.07264(17) 0.0406(9) Uani 1 1 d . . . . .
H8 H 0.8000 0.0537 0.1117 0.049 Uiso 1 1 calc R . . . .
C15 C 0.7355(2) 0.15512(17) 0.17416(17) 0.0429(9) Uani 1 1 d . . . . .
C2 C 0.6449(2) 0.2119(2) -0.0770(2) 0.0547(12) Uani 1 1 d . . . . .
H2 H 0.6287 0.2030 -0.1121 0.066 Uiso 1 1 calc R . . . .
C1 C 0.6560(2) 0.17039(19) -0.0384(2) 0.0522(12) Uani 1 1 d . . . . .
H1 H 0.6466 0.1330 -0.0476 0.063 Uiso 1 1 calc R . . . .
C14 C 0.92735(17) -0.06259(17) 0.00305(17) 0.0376(8) Uani 1 1 d . . . . .
H14 H 0.9077 -0.0752 0.0351 0.045 Uiso 1 1 calc R . . . .
C13 C 0.90892(16) -0.01522(17) -0.02571(16) 0.0365(8) Uani 1 1 d . . . . .
C7 C 0.60879(18) 0.30979(18) -0.14511(18) 0.0416(9) Uani 1 1 d . . . . .
H7 H 0.5815 0.2811 -0.1430 0.050 Uiso 1 1 calc R . . . .
C6 C 0.65081(17) 0.31206(17) -0.10593(18) 0.0401(9) Uani 1 1 d . . . . .
N4 N 0.6249(5) -0.0461(5) -0.0367(5) 0.158(4) Uani 1 1 d . . . . .
H4A H 0.6507 -0.0200 -0.0362 0.189 Uiso 1 1 calc R . . . .
H4B H 0.6253 -0.0718 -0.0629 0.189 Uiso 1 1 calc R . . . .
N3 N 0.8184(5) 0.1550(5) 0.2555(5) 0.157(4) Uani 1 1 d . . . . .
H3A H 0.8224 0.1491 0.2172 0.189 Uiso 1 1 d GR . . . .
H3B H 0.8585 0.1556 0.2721 0.189 Uiso 1 1 d GR . . . .


_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 N1 2.037(3) . ?
Zn1 O3 1.956(3) . ?
Zn1 O1 1.947(3) . ?
Zn1 N2 2.040(3) . ?
N1 C5 1.343(6) . ?
N1 C1 1.343(6) . ?
O3 C18 1.284(6) . ?
O1 C15 1.266(5) . ?
N2 C12 1.345(5) . ?
N2 C8 1.353(5) . ?
C3 C4 1.375(6) . ?
C3 C2 1.401(6) . ?
C3 C6 1.486(6) . ?
C19 C18 1.484(6) . ?
C19 C20 1.407(6) 4_554 ?
C19 C20 1.396(6) . ?
O4 C18 1.238(6) . ?
C10 C11 1.390(6) . ?
C10 C9 1.401(6) . ?
C10 C13 1.489(5) . ?
O2 C15 1.236(6) . ?
C17 C16 1.394(5) 8_645 ?
C17 C16 1.401(6) . ?
C17 N3 1.378(12) . ?
C16 C17 1.394(5) 9_556 ?
C16 C15 1.498(5) . ?
C20 C19 1.407(6) 5 ?
C20 N4 1.341(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.381(6) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.371(6) . ?
C8 H8 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.386(7) . ?
C1 H1 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.401(6) . ?
C14 C13 1.388(6) 2_645 ?
C13 C14 1.388(6) 3_654 ?
C7 H7 0.9500 . ?
C7 C6 1.397(6) 7_564 ?
C7 C6 1.379(6) . ?
C6 C7 1.397(6) 6_655 ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N3 H3A 0.9358 . ?
N3 H3B 1.0405 . ?

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
N1 Zn1 N2 109.01(14) . . ?
O3 Zn1 N1 112.81(14) . . ?
O3 Zn1 N2 115.77(14) . . ?
O1 Zn1 N1 96.41(14) . . ?
O1 Zn1 O3 103.61(14) . . ?
O1 Zn1 N2 117.68(14) . . ?
C5 N1 Zn1 119.7(3) . . ?
C5 N1 C1 116.9(4) . . ?
C1 N1 Zn1 123.3(3) . . ?
C18 O3 Zn1 106.8(3) . . ?
C15 O1 Zn1 123.9(3) . . ?
C12 N2 Zn1 119.7(3) . . ?
C12 N2 C8 117.4(4) . . ?
C8 N2 Zn1 122.3(3) . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 C6 122.3(4) . . ?
C2 C3 C6 120.2(4) . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 C18 120.3(4) 4_554 . ?
C20 C19 C20 119.9(4) . 4_554 ?
C11 C10 C9 116.9(4) . . ?
C11 C10 C13 122.2(4) . . ?
C9 C10 C13 120.8(4) . . ?
C16 C17 C16 120.1(4) 8_645 . ?
N3 C17 C16 118.1(6) . . ?
N3 C17 C16 121.7(6) . 8_645 ?
O3 C18 C19 117.7(4) . . ?
O4 C18 O3 121.2(4) . . ?
O4 C18 C19 121.1(4) . . ?
C17 C16 C17 119.9(4) 9_556 . ?
C17 C16 C15 120.8(4) 9_556 . ?
C17 C16 C15 119.3(4) . . ?
C19 C20 C19 120.2(4) . 5 ?
N4 C20 C19 123.2(6) . 5 ?
N4 C20 C19 116.6(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C12 H12 118.5 . . ?
N2 C12 C11 123.0(4) . . ?
C11 C12 H12 118.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
N2 C8 C9 122.6(4) . . ?
N2 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
O1 C15 C16 116.0(4) . . ?
O2 C15 O1 122.0(4) . . ?
O2 C15 C16 121.6(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C13 C14 H14 120.0 2_645 . ?
C13 C14 H14 120.0 . . ?
C13 C14 C13 120.0(4) 2_645 . ?
C14 C13 C10 120.3(4) . . ?
C14 C13 C10 119.6(4) 3_654 . ?
C14 C13 C14 120.0(4) 3_654 . ?
C6 C7 H7 119.7 7_564 . ?
C6 C7 H7 119.7 . . ?
C6 C7 C6 120.7(4) . 7_564 ?
C7 C6 C3 121.3(4) . . ?
C7 C6 C3 119.1(4) 6_655 . ?
C7 C6 C7 119.3(4) . 6_655 ?
C20 N4 H4A 120.0 . . ?
C20 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C17 N3 H3A 104.2 . . ?
C17 N3 H3B 126.7 . . ?
H3A N3 H3B 106.4 . . ?

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 N1 C5 C4 174.7(4) . . . . ?
Zn1 N1 C1 C2 -174.9(4) . . . . ?
Zn1 O3 C18 C19 179.9(3) . . . . ?
Zn1 O3 C18 O4 -1.4(6) . . . . ?
Zn1 O1 C15 O2 -10.1(7) . . . . ?
Zn1 O1 C15 C16 176.3(3) . . . . ?
Zn1 N2 C12 C11 -170.5(4) . . . . ?
Zn1 N2 C8 C9 169.1(3) . . . . ?
N2 C12 C11 C10 0.6(7) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C3 C2 C1 N1 -0.7(9) . . . . ?
C10 C9 C8 N2 1.7(7) . . . . ?
C17 C16 C15 O1 17.3(6) 9_556 . . . ?
C17 C16 C15 O1 -162.2(4) . . . . ?
C17 C16 C15 O2 -156.3(5) 9_556 . . . ?
C17 C16 C15 O2 24.2(7) . . . . ?
C18 C19 C20 C19 180.0(3) . . . 5 ?
C18 C19 C20 N4 0.2(8) . . . . ?
C16 C17 C16 C17 0.6(8) 8_645 . . 9_556 ?
C16 C17 C16 C15 -179.9(3) 8_645 . . . ?
C20 C19 C18 O3 -165.5(4) . . . . ?
C20 C19 C18 O3 14.5(6) 4_554 . . . ?
C20 C19 C18 O4 15.8(7) . . . . ?
C20 C19 C18 O4 -164.3(4) 4_554 . . . ?
C20 C19 C20 C19 0.0(8) 4_554 . . 5 ?
C20 C19 C20 N4 -179.8(6) 4_554 . . . ?
C4 C3 C2 C1 -1.7(8) . . . . ?
C4 C3 C6 C7 -150.2(5) . . . . ?
C4 C3 C6 C7 35.1(6) . . . 6_655 ?
C5 N1 C1 C2 3.3(8) . . . . ?
C12 N2 C8 C9 -2.0(7) . . . . ?
C11 C10 C9 C8 -0.3(6) . . . . ?
C11 C10 C13 C14 -153.7(4) . . . . ?
C11 C10 C13 C14 30.2(6) . . . 3_654 ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C9 C10 C13 C14 28.7(6) . . . . ?
C9 C10 C13 C14 -147.4(4) . . . 3_654 ?
C8 N2 C12 C11 0.8(7) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C2 C3 C6 C7 33.2(7) . . . . ?
C2 C3 C6 C7 -141.5(5) . . . 6_655 ?
C1 N1 C5 C4 -3.6(7) . . . . ?
C13 C10 C11 C12 -178.5(4) . . . . ?
C13 C10 C9 C8 177.4(4) . . . . ?
C13 C14 C13 C10 -175.7(3) 2_645 . . . ?
C13 C14 C13 C14 0.4(8) 2_645 . . 3_654 ?
C6 C3 C4 C5 -175.2(4) . . . . ?
C6 C3 C2 C1 175.0(5) . . . . ?
C6 C7 C6 C3 -173.6(3) 7_564 . . . ?
C6 C7 C6 C7 1.1(9) 7_564 . . 6_655 ?
N3 C17 C16 C17 -178.9(6) . . . 9_556 ?
N3 C17 C16 C15 0.5(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1824 electrons were 
found in a volume of 4128Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3H7NO] per Asymmetric Unit 
which account for 1920 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.149 -0.149 0.351 516.1 228.1 '6 DMF'
2 -0.149 0.149 0.649 516.1 228.2 '6 DMF'
3 -0.149 0.351 0.149 516.1 228.2 '6 DMF'
4 0.149 0.649 0.851 516.1 228.1 '6 DMF'
5 0.351 0.149 0.851 516.1 229.0 '6 DMF'
6 0.351 0.351 0.351 516.1 227.3 '6 DMF'
7 0.649 0.649 0.649 516.1 229.0 '6 DMF'
8 0.649 0.851 0.149 516.1 227.4 '6 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
