# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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-290
_database_code_depnum_ccdc_archive 'CCDC 2470144'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-07-05 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SNNU-290
_chemical_formula_moiety         'C1.636 N0.109 O0.909 Zn0.109'
_chemical_formula_sum            'C1.64 N0.11 O0.91 Zn0.11'
_chemical_formula_weight         42.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
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'
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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   17.1628(5)
_cell_length_b                   17.1628(5)
_cell_length_c                   15.2707(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3895.5(3)
_cell_formula_units_Z            55
_cell_measurement_reflns_used    6231
_cell_measurement_temperature    296.77(16)
_cell_measurement_theta_max      27.2320
_cell_measurement_theta_min      1.9330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1162
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23121
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.661
_diffrn_reflns_theta_min         1.912
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.77(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -13.00   0.50   23.99    --   20.00  54.00 150.00  114
  2  ω     -9.00 100.00   0.50   23.99    --   20.00  54.00 150.00  218
  3  ω    -60.00 -34.00   0.50   23.99    --   20.00  54.00   0.00   52
  4  ω      5.00  30.00   0.50   23.99    --   20.00  54.00   0.00   50
  5  ω     33.00 108.00   0.50   23.99    --   20.00  54.00   0.00  150
  6  ω    -66.00 -19.00   0.50   23.99    --   20.00  54.00-150.00   94
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0146077000
_diffrn_orient_matrix_UB_12      -0.0405974000
_diffrn_orient_matrix_UB_13      0.0235700000
_diffrn_orient_matrix_UB_21      0.0451986000
_diffrn_orient_matrix_UB_22      0.0141177000
_diffrn_orient_matrix_UB_23      0.0114294000
_diffrn_orient_matrix_UB_31      -0.0045208000
_diffrn_orient_matrix_UB_32      0.0207082000
_diffrn_orient_matrix_UB_33      0.0383643000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1803
_reflns_number_total             2246
_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       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1328P)²+0.2275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.26504(2) 0.73496(2) 0.250000 0.0157(2) Uani 1 4 d S T P . .
O002 O 0.333333 0.666667 0.250000 0.0108(9) Uani 1 12 d S T P . .
O003 O 0.34792(14) 0.82530(16) 0.34717(15) 0.0419(6) Uani 1 1 d . . . . .
N2 N 0.19236(14) 0.80764(14) 0.250000 0.0268(9) Uani 1 4 d S T P . .
C005 C 0.42691(12) 0.8538(2) 0.3729(2) 0.0252(7) Uani 1 2 d S T P . .
C1 C 0.46439(13) 0.9288(3) 0.4390(3) 0.0285(8) Uani 1 2 d S T P . .
C007 C 0.09764(16) 0.90236(16) 0.250000 0.0301(12) Uani 1 4 d S T P . .
C008 C 0.5512(2) 0.9652(3) 0.4703(3) 0.0570(11) Uani 1 1 d . . . . .
C009 C -0.04647(17) 0.9071(3) 0.250000 0.0337(12) Uani 1 4 d S T P . .
C00A C 0.2353(3) 0.8972(3) 0.250000 0.0501(13) Uani 1 2 d S T P . .
C00B C 0.04749(17) 0.95251(17) 0.250000 0.0315(12) Uani 1 4 d S T P . .
C00C C 0.1904(3) 0.9462(3) 0.250000 0.0579(16) Uani 1 2 d S T P . .
O2 O 0.6040(5) 0.9266(5) 0.4600(5) 0.228(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
Zn01 O002 2.0301(5) . ?
Zn01 O003 2.1033(19) 10_665 ?
Zn01 O003 2.1033(19) 19_665 ?
Zn01 O003 2.1033(19) . ?
Zn01 O003 2.1033(19) 16_556 ?
Zn01 N2 2.161(4) . ?
O003 C005 1.252(2) . ?
N2 C00A 1.332(5) 19_665 ?
N2 C00A 1.332(5) . ?
C005 C1 1.503(5) . ?
C1 C008 1.382(3) 20 ?
C1 C008 1.382(3) . ?
C007 C00B 1.491(7) . ?
C007 C00C 1.379(5) 19_665 ?
C007 C00C 1.379(5) . ?
C008 C008 1.377(5) 8_676 ?
C008 O2 1.372(7) . ?
C009 C00B 1.397(4) 3_465 ?
C009 C00B 1.397(4) . ?
C00A C00C 1.395(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Zn01 O003 93.03(6) . . ?
O002 Zn01 O003 93.02(6) . 19_665 ?
O002 Zn01 O003 93.02(6) . 16_556 ?
O002 Zn01 O003 93.02(6) . 10_665 ?
O002 Zn01 N2 180.0 . . ?
O003 Zn01 O003 89.74(14) 10_665 19_665 ?
O003 Zn01 O003 89.94(14) . 19_665 ?
O003 Zn01 O003 89.94(14) 10_665 16_556 ?
O003 Zn01 O003 173.95(12) . 10_665 ?
O003 Zn01 O003 89.74(14) . 16_556 ?
O003 Zn01 O003 173.95(12) 19_665 16_556 ?
O003 Zn01 N2 86.98(6) 16_556 . ?
O003 Zn01 N2 86.97(6) . . ?
O003 Zn01 N2 86.98(6) 19_665 . ?
O003 Zn01 N2 86.98(6) 10_665 . ?
Zn01 O002 Zn01 120.0 . 3_565 ?
Zn01 O002 Zn01 119.998(1) . 2_665 ?
Zn01 O002 Zn01 120.004(1) 3_565 2_665 ?
C005 O003 Zn01 135.26(19) . . ?
C00A N2 Zn01 121.4(2) . . ?
C00A N2 Zn01 121.4(2) 19_665 . ?
C00A N2 C00A 117.2(5) 19_665 . ?
O003 C005 O003 125.0(3) 20 . ?
O003 C005 C1 117.47(16) 20 . ?
O003 C005 C1 117.48(16) . . ?
C008 C1 C005 121.50(17) 20 . ?
C008 C1 C005 121.50(17) . . ?
C008 C1 C008 117.0(3) 20 . ?
C00C C007 C00B 121.8(2) . . ?
C00C C007 C00B 121.8(2) 19_665 . ?
C00C C007 C00C 116.4(5) . 19_665 ?
C008 C008 C1 121.50(17) 8_676 . ?
O2 C008 C1 124.4(3) . . ?
O2 C008 C008 113.0(3) . 8_676 ?
C00B C009 C00B 122.1(5) . 3_465 ?
N2 C00A C00C 122.8(4) . . ?
C009 C00B C007 121.1(3) 2_675 . ?
C009 C00B C007 121.1(3) . . ?
C009 C00B C009 117.9(5) . 2_675 ?
C007 C00C C00A 120.4(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
Zn01 O003 C005 O003 -6.8(7) . . . 20 ?
Zn01 O003 C005 C1 172.5(3) . . . . ?
Zn01 N2 C00A C00C 180.0 . . . . ?
O003 C005 C1 C008 -0.1(6) . . . 20 ?
O003 C005 C1 C008 0.1(6) 20 . . . ?
O003 C005 C1 C008 179.2(4) 20 . . 20 ?
O003 C005 C1 C008 -179.2(4) . . . . ?
N2 C00A C00C C007 0.0 . . . . ?
C005 C1 C008 C008 178.9(5) . . . 8_676 ?
C005 C1 C008 O2 -14.2(9) . . . . ?
C008 C1 C008 C008 -0.3(10) 20 . . 8_676 ?
C008 C1 C008 O2 166.6(5) 20 . . . ?
C00A N2 C00A C00C 0.0 19_665 . . . ?
C00B C007 C00C C00A 180.0 . . . . ?
C00B C009 C00B C007 180.0 3_465 . . . ?
C00B C009 C00B C009 0.0 3_465 . . 2_675 ?
C00C C007 C00B C009 180.0 19_665 . . 2_675 ?
C00C C007 C00B C009 180.0 . . . . ?
C00C C007 C00B C009 0.0 19_665 . . . ?
C00C C007 C00B C009 0.0 . . . 2_675 ?
C00C C007 C00C C00A 0.0 19_665 . . . ?

_smtbx_masks_special_details     ?
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 -0.216 -0.192 -0.536 2135.2 509.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.109
_oxdiff_exptl_absorpt_empirical_full_min 0.877
####################################################################### 
# 
# 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-291
_database_code_depnum_ccdc_archive 'CCDC 2470146'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-07-05 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SNNU-291
_chemical_formula_moiety         'C84 N12 O50 Zn6'
_chemical_formula_sum            'C336 N48 O200 Zn24'
_chemical_formula_weight         9476.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
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'
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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   17.0676(5)
_cell_length_b                   17.0676(5)
_cell_length_c                   15.3316(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3867.8(3)
_cell_formula_units_Z            0.25
_cell_measurement_reflns_used    6229
_cell_measurement_temperature    303.73(14)
_cell_measurement_theta_max      25.3910
_cell_measurement_theta_min      2.3720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Yellow crystals'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22498
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.630
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.73(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     72.00 106.00   0.50    7.45    --   20.00  54.00 150.00   68
  2  ω    -74.00 -13.00   0.50    7.45    --   20.00  54.00 120.00  122
  3  ω     -1.00  32.00   0.50    7.45    --   20.00  54.00 120.00   66
  4  ω    -72.00  52.00   0.50    7.45    --   20.00  54.00-150.00  248
  5  ω     70.00  95.00   0.50    7.45    --   20.00  54.00-150.00   50
  6  ω    -70.00 -37.00   0.50    7.45    --   20.00  54.00-180.00   66
  7  ω    -31.00  -5.00   0.50    7.45    --   20.00  54.00 150.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0364244000
_diffrn_orient_matrix_UB_12      0.0088257000
_diffrn_orient_matrix_UB_13      0.0005182000
_diffrn_orient_matrix_UB_21      -0.0312138000
_diffrn_orient_matrix_UB_22      -0.0471344000
_diffrn_orient_matrix_UB_23      0.0009016000
_diffrn_orient_matrix_UB_31      0.0010301000
_diffrn_orient_matrix_UB_32      0.0008698000
_diffrn_orient_matrix_UB_33      0.0462852000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1735
_reflns_number_total             2169
_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       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0009(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.107
_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)+(0.1136P)²+1.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.73521(2) 0.26479(2) 0.750000 0.0205(2) Uani 1 4 d S T P . .
O002 O 0.666667 0.333333 0.750000 0.0144(9) Uani 1 12 d S T P . .
O003 O 0.65209(14) 0.17461(15) 0.65305(14) 0.0447(6) Uani 1 1 d . . . . .
N1 N 0.80851(15) 0.19149(15) 0.750000 0.0313(9) Uani 1 4 d S T P . .
C1 C 0.53521(12) 0.0704(2) 0.5614(2) 0.0303(8) Uani 1 2 d S T P . .
C006 C 0.57268(12) 0.1454(2) 0.6278(2) 0.0290(7) Uani 1 2 d S T P . .
C007 C 0.7651(3) 0.1016(3) 0.750000 0.0450(10) Uani 1 2 d S T P . .
C008 C 0.4477(2) 0.0347(2) 0.5307(2) 0.0557(10) Uani 1 1 d . . . . .
C009 C 0.90293(18) 0.09707(18) 0.750000 0.0372(12) Uani 1 4 d S T P . .
N2 N 1.04651(17) 0.0930(3) 0.750000 0.0473(13) Uani 1 4 d S T P . .
C00B C 0.8092(3) 0.0520(3) 0.750000 0.0495(12) Uani 1 2 d S T P . .
C00C C 0.95381(18) 0.04619(18) 0.750000 0.0367(12) Uani 1 4 d S T P . .
O2 O 0.3969(4) 0.0753(5) 0.5425(5) 0.205(3) 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
Zn01 O002 2.0261(5) . ?
Zn01 O003 2.0993(18) . ?
Zn01 O003 2.0993(18) 16_557 ?
Zn01 O003 2.0993(18) 10_666 ?
Zn01 O003 2.0993(18) 19_665 ?
Zn01 N1 2.167(4) . ?
O003 C006 1.249(2) . ?
N1 C007 1.329(5) . ?
N1 C007 1.329(5) 19_665 ?
C1 C006 1.505(4) . ?
C1 C008 1.383(3) . ?
C1 C008 1.383(3) 20_655 ?
C007 C00B 1.386(6) . ?
C008 C008 1.393(5) 8_556 ?
C008 O2 1.365(6) . ?
C009 C00B 1.385(5) . ?
C009 C00B 1.385(5) 19_665 ?
C009 C00C 1.504(7) . ?
N2 C00C 1.370(4) 3_765 ?
N2 C00C 1.370(4) . ?

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
O002 Zn01 O003 92.86(6) . 10_666 ?
O002 Zn01 O003 92.86(6) . 16_557 ?
O002 Zn01 O003 92.85(6) . . ?
O002 Zn01 O003 92.86(6) . 19_665 ?
O002 Zn01 N1 180.000(16) . . ?
O003 Zn01 O003 174.29(11) 19_665 16_557 ?
O003 Zn01 O003 89.57(13) 10_666 16_557 ?
O003 Zn01 O003 89.57(13) 19_665 . ?
O003 Zn01 O003 90.14(14) 10_666 19_665 ?
O003 Zn01 O003 174.29(11) 10_666 . ?
O003 Zn01 O003 90.14(14) 16_557 . ?
O003 Zn01 N1 87.15(6) . . ?
O003 Zn01 N1 87.14(6) 10_666 . ?
O003 Zn01 N1 87.14(6) 16_557 . ?
O003 Zn01 N1 87.14(6) 19_665 . ?
Zn01 O002 Zn01 120.0 . 3_665 ?
Zn01 O002 Zn01 120.0 . 2_655 ?
Zn01 O002 Zn01 120.0 3_665 2_655 ?
C006 O003 Zn01 135.47(18) . . ?
C007 N1 Zn01 121.1(2) 19_665 . ?
C007 N1 Zn01 121.1(2) . . ?
C007 N1 C007 117.7(5) . 19_665 ?
C008 C1 C006 120.72(16) 20_655 . ?
C008 C1 C006 120.72(16) . . ?
C008 C1 C008 118.5(3) 20_655 . ?
O003 C006 O003 124.6(3) 20_655 . ?
O003 C006 C1 117.68(15) . . ?
O003 C006 C1 117.68(15) 20_655 . ?
N1 C007 C00B 123.1(4) . . ?
C1 C008 C008 120.72(16) . 8_556 ?
O2 C008 C1 123.5(3) . . ?
O2 C008 C008 114.4(3) . 8_556 ?
C00B C009 C00B 117.5(5) 19_665 . ?
C00B C009 C00C 121.3(3) . . ?
C00B C009 C00C 121.3(3) 19_665 . ?
C00C N2 C00C 119.3(5) . 3_765 ?
C009 C00B C007 119.3(4) . . ?
N2 C00C C009 119.7(3) . . ?
N2 C00C C009 119.7(3) 2_645 . ?
N2 C00C N2 120.7(5) . 2_645 ?

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 O003 C006 O003 8.5(7) . . . 20_655 ?
Zn01 O003 C006 C1 -172.3(2) . . . . ?
Zn01 N1 C007 C00B 180.000(0) . . . . ?
N1 C007 C00B C009 0.000(0) . . . . ?
C006 C1 C008 C008 -180.0(5) . . . 8_556 ?
C006 C1 C008 O2 14.5(8) . . . . ?
C007 N1 C007 C00B 0.000(0) 19_665 . . . ?
C008 C1 C006 O003 -1.0(6) . . . 20_655 ?
C008 C1 C006 O003 -179.8(4) 20_655 . . 20_655 ?
C008 C1 C006 O003 1.0(6) 20_655 . . . ?
C008 C1 C006 O003 179.8(4) . . . . ?
C008 C1 C008 C008 -1.1(9) 20_655 . . 8_556 ?
C008 C1 C008 O2 -166.6(5) 20_655 . . . ?
C00B C009 C00B C007 0.000(0) 19_665 . . . ?
C00B C009 C00C N2 180.000(0) . . . . ?
C00B C009 C00C N2 0.000(0) . . . 2_645 ?
C00B C009 C00C N2 0.000(0) 19_665 . . . ?
C00B C009 C00C N2 180.000(0) 19_665 . . 2_645 ?
C00C C009 C00B C007 180.000(0) . . . . ?
C00C N2 C00C C009 180.000(0) 3_765 . . . ?
C00C N2 C00C N2 0.0 3_765 . . 2_645 ?

_smtbx_masks_special_details     ?
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 -0.170 -0.702 -0.834 2133.6 475.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.037
_oxdiff_exptl_absorpt_empirical_full_min 0.962
####################################################################### 
# 
# 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-293
_database_code_depnum_ccdc_archive 'CCDC 2470145'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-07-05 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SNNU-293
_chemical_formula_moiety         'C39 N4 O19 Zn3'
_chemical_formula_sum            'C39 N4 O19 Zn3'
_chemical_formula_weight         1024.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
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'
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      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   14.5373(7)
_cell_length_b                   14.5373(7)
_cell_length_c                   17.8022(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3258.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    302.6(6)
_cell_measurement_theta_max      26.9330
_cell_measurement_theta_min      2.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23435
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_min         1.981
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.6(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 110.00   0.50    6.36    --   20.00  54.00 -76.04   50
  2  ω    -48.00 110.00   0.50    6.36    --   20.00  54.00 120.00  316
  3  ω    -72.00 -13.00   0.50    6.36    --   20.00  54.00 -60.00  118
  4  ω     44.00  76.00   0.50    6.36    --   20.00  54.00 -60.00   64
  5  ω    -73.00 -44.00   0.50    6.36    --   20.00  54.00-120.00   58
  6  ω     -9.00  16.00   0.50    6.36    --   20.00  54.00-120.00   50
  7  ω    -69.00  23.00   0.50    6.36    --   20.00  54.00 -76.04  184
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0386986000
_diffrn_orient_matrix_UB_12      -0.0158907000
_diffrn_orient_matrix_UB_13      -0.0033226000
_diffrn_orient_matrix_UB_21      0.0406707000
_diffrn_orient_matrix_UB_22      0.0540445000
_diffrn_orient_matrix_UB_23      -0.0011944000
_diffrn_orient_matrix_UB_31      0.0044492000
_diffrn_orient_matrix_UB_32      0.0002094000
_diffrn_orient_matrix_UB_33      0.0396906000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2516
_reflns_number_total             3256
_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       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.067
_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)+(0.0717P)²+1.3102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1312
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.74674(2) 0.49348(3) 0.750000 0.02164(12) Uani 1 2 d S T P . .
O002 O 0.666667 0.333333 0.750000 0.0477(13) Uani 1 6 d S T P . .
O003 O 0.49612(14) 0.36050(16) 0.67246(11) 0.0451(5) Uani 1 1 d . . . . .
O004 O 0.66187(15) 0.49687(14) 0.65552(10) 0.0440(5) Uani 1 1 d . . . . .
N005 N 0.83222(11) 0.6644(2) 0.750000 0.0286(6) Uani 1 2 d S T P . .
C006 C 0.5310(2) 0.4711(2) 0.56644(14) 0.0407(7) Uani 1 1 d . . . . .
C007 C 0.5662(2) 0.4413(2) 0.63728(14) 0.0361(6) Uani 1 1 d . . . . .
N008 N 1.000000 1.000000 0.750000 0.0460(14) Uani 1 6 d S T P . .
O009 O 0.3514(2) 0.3235(3) 0.57837(18) 0.1258(16) Uani 1 1 d . . . . .
C00A C 0.94339(14) 0.8868(3) 0.750000 0.0344(7) Uani 1 2 d S T P . .
C00B C 0.6039(2) 0.5593(3) 0.52576(18) 0.0603(10) Uani 1 1 d . . . . .
C00C C 0.4268(2) 0.4120(3) 0.54040(18) 0.0615(10) Uani 1 1 d . . . . .
C00D C 0.9783(3) 0.8307(3) 0.7901(3) 0.0782(14) Uani 1 1 d . . . . .
C00E C 0.9206(3) 0.7200(3) 0.7887(2) 0.0723(13) 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
Zn01 O002 2.0163(3) . ?
Zn01 O003 2.1435(17) 3_665 ?
Zn01 O003 2.1435(17) 4_666 ?
Zn01 O004 2.1011(16) . ?
Zn01 O004 2.1011(16) 5_656 ?
Zn01 N005 2.152(3) . ?
O003 C007 1.270(3) . ?
O004 C007 1.252(3) . ?
N005 C00E 1.319(3) . ?
N005 C00E 1.319(3) 5_656 ?
C006 C007 1.504(3) . ?
C006 C00B 1.390(4) . ?
C006 C00C 1.395(4) . ?
N008 C00A 1.425(4) 3_675 ?
N008 C00A 1.425(4) . ?
N008 C00A 1.425(4) 2_765 ?
O009 C00C 1.380(4) . ?
C00A C00D 1.358(4) 5_656 ?
C00A C00D 1.358(4) . ?
C00B C00C 1.396(4) 7_666 ?
C00D C00E 1.394(4) . ?

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
O002 Zn01 O003 93.50(5) . 4_666 ?
O002 Zn01 O003 93.50(5) . 3_665 ?
O002 Zn01 O004 91.16(5) . . ?
O002 Zn01 O004 91.16(5) . 5_656 ?
O002 Zn01 N005 180.00(2) . . ?
O003 Zn01 O003 173.00(10) 4_666 3_665 ?
O003 Zn01 N005 86.50(5) 3_665 . ?
O003 Zn01 N005 86.50(5) 4_666 . ?
O004 Zn01 O003 93.30(9) 5_656 3_665 ?
O004 Zn01 O003 93.30(9) . 4_666 ?
O004 Zn01 O003 86.56(8) . 3_665 ?
O004 Zn01 O003 86.55(8) 5_656 4_666 ?
O004 Zn01 O004 177.67(10) . 5_656 ?
O004 Zn01 N005 88.84(5) . . ?
O004 Zn01 N005 88.84(5) 5_656 . ?
Zn01 O002 Zn01 120.0 3_665 2_655 ?
Zn01 O002 Zn01 120.0 3_665 . ?
Zn01 O002 Zn01 119.999(1) . 2_655 ?
C007 O003 Zn01 132.41(16) . 2_655 ?
C007 O004 Zn01 131.92(16) . . ?
C00E N005 Zn01 122.05(17) 5_656 . ?
C00E N005 Zn01 122.05(17) . . ?
C00E N005 C00E 115.9(3) 5_656 . ?
C00B C006 C007 119.3(2) . . ?
C00B C006 C00C 119.2(2) . . ?
C00C C006 C007 121.5(2) . . ?
O003 C007 C006 116.6(2) . . ?
O004 C007 O003 126.0(2) . . ?
O004 C007 C006 117.4(2) . . ?
C00A N008 C00A 119.999(1) . 3_675 ?
C00A N008 C00A 120.001(1) . 2_765 ?
C00A N008 C00A 120.000(1) 2_765 3_675 ?
C00D C00A N008 121.31(19) 5_656 . ?
C00D C00A N008 121.31(19) . . ?
C00D C00A C00D 117.4(4) 5_656 . ?
C006 C00B C00C 120.3(3) . 7_666 ?
C006 C00C C00B 120.5(2) . 7_666 ?
O009 C00C C006 121.6(2) . . ?
O009 C00C C00B 117.9(3) . 7_666 ?
C00A C00D C00E 119.6(3) . . ?
N005 C00E C00D 123.8(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
Zn01 O003 C007 O004 -22.2(5) 2_655 . . . ?
Zn01 O003 C007 C006 156.5(2) 2_655 . . . ?
Zn01 O004 C007 O003 -5.2(5) . . . . ?
Zn01 O004 C007 C006 176.2(2) . . . . ?
Zn01 N005 C00E C00D 179.8(4) . . . . ?
C007 C006 C00B C00C 179.6(4) . . . 7_666 ?
C007 C006 C00C O009 -0.1(6) . . . . ?
C007 C006 C00C C00B -179.6(4) . . . 7_666 ?
N008 C00A C00D C00E 179.9(3) . . . . ?
C00A N008 C00A C00D -142.1(3) 3_675 . . . ?
C00A N008 C00A C00D -142.1(3) 2_765 . . 5_656 ?
C00A N008 C00A C00D 37.9(3) 3_675 . . 5_656 ?
C00A N008 C00A C00D 37.9(3) 2_765 . . . ?
C00A C00D C00E N005 0.3(7) . . . . ?
C00B C006 C007 O003 179.5(3) . . . . ?
C00B C006 C007 O004 -1.7(5) . . . . ?
C00B C006 C00C O009 179.7(4) . . . . ?
C00B C006 C00C C00B 0.2(7) . . . 7_666 ?
C00C C006 C007 O003 -0.7(5) . . . . ?
C00C C006 C007 O004 178.0(3) . . . . ?
C00C C006 C00B C00C -0.2(7) . . . 7_666 ?
C00D C00A C00D C00E -0.1(3) 5_656 . . . ?
C00E N005 C00E C00D -0.2(4) 5_656 . . . ?

_smtbx_masks_special_details     ?
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 -0.774 -0.510 -0.352 1689.0 349.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.131
_oxdiff_exptl_absorpt_empirical_full_min 0.921
####################################################################### 
# 
# 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-292
_database_code_depnum_ccdc_archive 'CCDC 2470147'
loop_
_audit_author_name
_audit_author_address
'Quan-Guo Zhai'
;Shaanxi Normal University
China
;
_audit_update_record             
;
2025-07-05 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_audit_creation_date             2025-06-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SNNU-292
_chemical_formula_moiety         'C1.333 N0.444 O0.926 Zn0.111'
_chemical_formula_sum            'C1.33 N0.44 O0.93 Zn0.11'
_chemical_formula_weight         44.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn C H O N'
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'
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      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   16.9207(5)
_cell_length_b                   16.9207(5)
_cell_length_c                   15.4057(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3819.9(3)
_cell_formula_units_Z            54
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    296.85(10)
_cell_measurement_theta_max      27.9450
_cell_measurement_theta_min      1.9720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.85(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  80.00   0.50   12.72    --   20.00  54.00-150.00   56
  2  ω    -73.00  -7.00   0.50   12.72    --   20.00  54.00 -60.00  132
  3  ω    -71.00  93.00   0.50   12.72    --   20.00  54.00 150.00  328
  4  ω    -61.00   8.00   0.50   12.72    --   20.00  54.00 -30.00  138
  5  ω      7.00  32.00   0.50   12.72    --   20.00  54.00-150.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0428176000
_diffrn_orient_matrix_UB_12      -0.0027597000
_diffrn_orient_matrix_UB_13      -0.0062239000
_diffrn_orient_matrix_UB_21      -0.0212325000
_diffrn_orient_matrix_UB_22      -0.0481372000
_diffrn_orient_matrix_UB_23      -0.0037674000
_diffrn_orient_matrix_UB_31      -0.0076251000
_diffrn_orient_matrix_UB_32      -0.0043518000
_diffrn_orient_matrix_UB_33      0.0454870000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1768
_reflns_number_total             2181
_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       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.086
_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)+(0.1237P)²+4.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.26416(2) 0.73584(2) 0.250000 0.0148(2) Uani 1 4 d S T P . .
O002 O 0.333333 0.666667 0.250000 0.0082(9) Uani 1 12 d S T P . .
O003 O 0.34688(17) 0.82555(18) 0.34614(18) 0.0431(7) Uani 1 1 d . . . . .
N2 N 0.19036(16) 0.80964(16) 0.250000 0.0260(10) Uani 1 4 d S T P . .
N005 N 0.46513(15) 0.9303(3) 0.4369(3) 0.0422(11) Uani 1 2 d S T P . .
C006 C 0.42745(15) 0.8549(3) 0.3722(3) 0.0273(8) Uani 1 2 d S T P . .
N3 N -0.04623(19) 0.9075(4) 0.250000 0.063(2) Uani 1 4 d S T P . .
C008 C 0.0987(3) 0.7656(3) 0.250000 0.0430(12) Uani 1 2 d S T P . .
C009 C 0.5528(3) 0.9656(3) 0.4691(3) 0.0637(14) Uani 1 1 d . . . . .
C00A C 0.0952(2) 0.9048(2) 0.250000 0.0432(18) Uani 1 4 d S T P . .
C00B C 0.0485(3) 0.8097(3) 0.250000 0.0534(17) Uani 1 2 d S T P . .
C00C C 0.0446(2) 0.9554(2) 0.250000 0.054(2) Uani 1 4 d S T P . .
O00D O 0.5974(6) 0.9124(7) 0.4695(6) 0.224(5) 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
Zn01 O002 2.0272(5) . ?
Zn01 O003 2.081(2) . ?
Zn01 O003 2.081(2) 16_556 ?
Zn01 O003 2.081(2) 10_665 ?
Zn01 O003 2.081(2) 19_665 ?
Zn01 N2 2.163(5) . ?
O003 C006 1.261(3) . ?
N2 C008 1.344(5) 19_665 ?
N2 C008 1.344(5) . ?
N005 C006 1.487(5) . ?
N005 C009 1.385(4) 20 ?
N005 C009 1.385(4) . ?
N3 C00C 1.331(4) 3_465 ?
N3 C00C 1.331(4) . ?
C008 C00B 1.383(6) . ?
C009 C009 1.385(7) 8_676 ?
C009 O00D 1.434(8) . ?
C00A C00B 1.393(6) . ?
C00A C00B 1.393(6) 19_665 ?
C00A C00C 1.483(9) . ?

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
O002 Zn01 O003 92.82(7) . 10_665 ?
O002 Zn01 O003 92.82(7) . 16_556 ?
O002 Zn01 O003 92.83(7) . . ?
O002 Zn01 O003 92.82(7) . 19_665 ?
O002 Zn01 N2 180.000(17) . . ?
O003 Zn01 O003 174.35(14) 19_665 16_556 ?
O003 Zn01 O003 89.00(17) 10_665 16_556 ?
O003 Zn01 O003 89.00(17) 19_665 . ?
O003 Zn01 O003 90.72(17) 10_665 19_665 ?
O003 Zn01 O003 174.35(14) 10_665 . ?
O003 Zn01 O003 90.72(17) 16_556 . ?
O003 Zn01 N2 87.17(7) . . ?
O003 Zn01 N2 87.18(7) 10_665 . ?
O003 Zn01 N2 87.18(7) 16_556 . ?
O003 Zn01 N2 87.18(7) 19_665 . ?
Zn01 O002 Zn01 120.0 . 3_565 ?
Zn01 O002 Zn01 120.0 . 2_665 ?
Zn01 O002 Zn01 120.0 3_565 2_665 ?
C006 O003 Zn01 135.6(2) . . ?
C008 N2 Zn01 121.3(3) . . ?
C008 N2 Zn01 121.3(3) 19_665 . ?
C008 N2 C008 117.5(5) 19_665 . ?
C009 N005 C006 121.2(2) 20 . ?
C009 N005 C006 121.2(2) . . ?
C009 N005 C009 117.6(4) . 20 ?
O003 C006 O003 124.3(4) . 20 ?
O003 C006 N005 117.83(19) . . ?
O003 C006 N005 117.84(19) 20 . ?
C00C N3 C00C 116.4(7) 3_465 . ?
N2 C008 C00B 123.4(4) . . ?
N005 C009 C009 121.2(2) . 8_676 ?
N005 C009 O00D 121.1(5) . . ?
C009 C009 O00D 113.1(4) 8_676 . ?
C00B C00A C00B 118.8(6) 19_665 . ?
C00B C00A C00C 120.6(3) 19_665 . ?
C00B C00A C00C 120.6(3) . . ?
C008 C00B C00A 118.5(5) . . ?
N3 C00C N3 123.6(7) 2_675 . ?
N3 C00C C00A 118.2(3) 2_675 . ?
N3 C00C C00A 118.2(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
Zn01 O003 C006 O003 -7.3(8) . . . 20 ?
Zn01 O003 C006 N005 171.6(3) . . . . ?
Zn01 N2 C008 C00B 180.0 . . . . ?
N2 C008 C00B C00A 0.0 . . . . ?
C006 N005 C009 C009 -178.5(7) . . . 8_676 ?
C006 N005 C009 O00D -24.3(10) . . . . ?
C008 N2 C008 C00B 0.0 19_665 . . . ?
C009 N005 C006 O003 1.6(7) 20 . . . ?
C009 N005 C006 O003 179.5(5) . . . . ?
C009 N005 C006 O003 -1.6(7) . . . 20 ?
C009 N005 C006 O003 -179.5(5) 20 . . 20 ?
C009 N005 C009 C009 -0.5(13) 20 . . 8_676 ?
C009 N005 C009 O00D 153.8(6) 20 . . . ?
C00B C00A C00B C008 0.0 19_665 . . . ?
C00B C00A C00C N3 0.0 19_665 . . 2_675 ?
C00B C00A C00C N3 180.0 . . . 2_675 ?
C00B C00A C00C N3 180.0 19_665 . . . ?
C00B C00A C00C N3 0.0 . . . . ?
C00C N3 C00C N3 0.0 3_465 . . 2_675 ?
C00C N3 C00C C00A 180.0 3_465 . . . ?
C00C C00A C00B C008 180.0 . . . . ?

_smtbx_masks_special_details     ?
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 -0.385 -0.389 -0.241 2072.9 789.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.183
_oxdiff_exptl_absorpt_empirical_full_min 0.885
