# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_JNU-6-CH3
_database_code_depnum_ccdc_archive 'CCDC 2258075'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2023-04-21 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5.001 H4 N2 O2.25 Zn1'
_chemical_formula_sum            'C5 H4 N2 O2.25 Zn'
_chemical_formula_weight         193.49
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   20.15260(14)
_cell_length_b                   20.15260(14)
_cell_length_c                   20.15260(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8184.52(17)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3130
_cell_measurement_theta_min      7.2400
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2558
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.433
_diffrn_reflns_theta_min         7.289
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  -5.00   0.50    2.76    --   -0.90 -77.00  64.00   52
  2  ω    137.00 162.00   0.50   11.03    --  105.10  49.00  50.00   50
  3  ω      3.00  37.00   0.50    2.76    --    0.90  82.00-120.00   68
  4  ω     83.00 183.00   0.50   11.03    --  105.10  82.00 -90.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                441
_reflns_number_total             465
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.100
_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     72
_refine_ls_number_reflns         465
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      0.922
_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)+(0.0888P)²+99.1468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3-C1
 1.5 with sigma of 0.005
 O2-C3 = C3-O0AA
 1.22 with sigma of 0.005
 O0AA-O2
 2.22 with sigma of 0.02
 Zn1-N2 = N0AA-Zn1_$1
 2 with sigma of 0.02
 C1AA-C0AA
 1.53 with sigma of 0.02
 C2-C3 \\sim C3-C0AA
 with sigma of 0.02
 O2-C1 \\sim C1-O0AA
 with sigma of 0.02
 C1-C1AA \\sim C1AA-N2
 with sigma of 0.02
3. Restrained planarity
 N2, C1, C0AA, N0AA, C2, O2, O0AA, C3
 with sigma of 0.001
4. Rigid bond restraints
 N2, C2, C1, C0AA, O2, O0AA, C3, C1AA, N0AA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C1 \\sim C0AA \\sim O2 \\sim O0AA \\sim C3 \\sim C1AA \\sim
N0AA: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O0AA) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C1AA) \\sim Ueq, Uanis(N0AA) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C3) = Uanis(O2)
6. Rigid body (RIGU) restrains
 C1AA, C0AA, N2, N0AA, C2, C1, C3, O0AA, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
7. Others
 Fixed Sof: N2(0.1667) N0AA(0.1667) C2(0.1667) H2(0.1667) C1(0.1667)
 C0AA(0.1667) O2(0.1667) O0AA(0.1667) C3(0.1667) C1AA(0.16667) H1AA(0.16667)
 H1AB(0.16667) H1AC(0.16667)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2)
8.b Fitted pentagon refined as free rotating group:
 N2(N0AA,C2,C1,C0AA)
8.c Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30583(3) 0.69417(3) 0.30583(3) 0.0248(5) Uani 1 6 d DS T P . .
N2 N 0.2660(7) 0.7236(6) 0.3910(3) 0.038(4) Uani 0.1667 1 d DG U P A -1
N0AA N 0.2128(7) 0.7693(7) 0.3965(3) 0.053(5) Uani 0.1667 1 d DG U P A -1
C2 C 0.2032(8) 0.7835(7) 0.4649(4) 0.048(5) Uani 0.1667 1 d DG U P A -1
H2 H 0.170801 0.812601 0.482872 0.057 Uiso 0.1667 1 calc R U P A -1
C1 C 0.2506(6) 0.7464(5) 0.5016(3) 0.0444(17) Uani 0.1667 1 d DG U P A -1
C0AA C 0.2894(6) 0.7094(6) 0.4559(4) 0.036(3) Uani 0.1667 1 d DG U P A -1
O1 O 0.250000 0.750000 0.250000 0.0263(18) Uani 1 24 d S T P A .
O2 O 0.2164(9) 0.7843(8) 0.6023(8) 0.041(2) Uani 0.1667 1 d D U P A -1
O0AA O 0.2999(7) 0.7131(7) 0.6005(7) 0.043(5) Uani 0.1667 1 d D U P A -1
C3 C 0.2568(7) 0.7476(6) 0.5755(3) 0.041(2) Uani 0.1667 1 d D U P A -1
C1AA C 0.3504(16) 0.6663(16) 0.4726(8) 0.055(8) Uani 0.1667 1 d D U P A -1
H1AA H 0.375619 0.687083 0.508599 0.083 Uiso 0.1667 1 calc R U P A -1
H1AB H 0.378674 0.662280 0.433223 0.083 Uiso 0.1667 1 calc R U P A -1
H1AC H 0.335705 0.622072 0.486544 0.083 Uiso 0.1667 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.985(8) . ?
Zn1 O1 1.9488(11) . ?
N2 N0AA 1.4200 . ?
N2 C0AA 1.4200 . ?
N0AA C2 1.4200 . ?
C2 H2 0.9500 . ?
C2 C1 1.4200 . ?
C1 C0AA 1.4200 . ?
C1 C3 1.495(5) . ?
C0AA C1AA 1.543(17) . ?
O2 C3 1.224(5) . ?
O0AA C3 1.222(5) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?

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 N2 95.4(3) . . ?
N0AA N2 Zn1 124.6(4) . . ?
C0AA N2 Zn1 127.1(4) . . ?
C0AA N2 N0AA 108.0 . . ?
N2 N0AA C2 108.0 . . ?
N0AA C2 H2 126.0 . . ?
N0AA C2 C1 108.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C1 C3 124.6(6) . . ?
C0AA C1 C2 108.0 . . ?
C0AA C1 C3 127.4(6) . . ?
N2 C0AA C1AA 125.3(6) . . ?
C1 C0AA N2 108.0 . . ?
C1 C0AA C1AA 126.5(7) . . ?
Zn1 O1 Zn1 109.471(1) . 146_465 ?
Zn1 O1 Zn1 109.471(1) 84_455 124_655 ?
Zn1 O1 Zn1 109.5 . 124_655 ?
Zn1 O1 Zn1 109.5 146_465 124_655 ?
Zn1 O1 Zn1 109.5 84_455 146_465 ?
Zn1 O1 Zn1 109.5 84_455 . ?
O2 C3 C1 113.1(8) . . ?
O0AA C3 C1 117.4(9) . . ?
O0AA C3 O2 129.5(8) . . ?
C0AA C1AA H1AA 109.5 . . ?
C0AA C1AA H1AB 109.5 . . ?
C0AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N2 N0AA C2 -173.6(7) . . . . ?
Zn1 N2 C0AA C1 173.4(7) . . . . ?
Zn1 N2 C0AA C1AA -2(2) . . . . ?
N2 N0AA C2 C1 0.0 . . . . ?
N0AA N2 C0AA C1 0.0 . . . . ?
N0AA N2 C0AA C1AA -175(2) . . . . ?
N0AA C2 C1 C0AA 0.0 . . . . ?
N0AA C2 C1 C3 180.0 . . . . ?
C2 C1 C0AA N2 0.0 . . . . ?
C2 C1 C0AA C1AA 175(2) . . . . ?
C2 C1 C3 O2 0.00(6) . . . . ?
C2 C1 C3 O0AA 180.00(4) . . . . ?
C0AA N2 N0AA C2 0.0 . . . . ?
C0AA C1 C3 O2 180.00(4) . . . . ?
C0AA C1 C3 O0AA 0.00(7) . . . . ?
C3 C1 C0AA N2 180.0 . . . . ?
C3 C1 C0AA C1AA -5(2) . . . . ?

_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 -0.433 -0.466 -0.415 3808.9 407.3 ?

_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
;
####################################################################### 
# 
# 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_JNU-6-CF3
_database_code_depnum_ccdc_archive 'CCDC 2286047'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2023-08-01 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.167(C960.173 H192.035 F576.104 N384.069 O384.069 Zn192), 8.001(O)'
_chemical_formula_sum            'C160.03 H32.01 F96.02 N64.01 O72.01 Zn32'
_chemical_formula_weight         7919.38
_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 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   20.1868(4)
_cell_length_b                   20.1868(4)
_cell_length_c                   20.1868(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8226.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1613
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.1180
_cell_measurement_theta_min      3.7790
_shelx_estimated_absorpt_T_max   0.672
_shelx_estimated_absorpt_T_min   0.533
_exptl_absorpt_coefficient_mu    3.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3841
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2364
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.226
_diffrn_reflns_theta_min         4.380
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50    1.79    --    0.90  81.00 112.00   52
  2  ω     76.00 101.00   0.50    7.16    --  105.10 -75.00 -99.00   50
  3  ω     13.00  38.00   0.50    1.79    --    0.90  82.00-180.00   50
  4  ω     83.00 155.00   0.50    7.16    --  105.10  82.00-180.00  144
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                456
_reflns_number_total             469
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         469
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1191P)²+98.8660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F6-F5 \\sim F5-F4 \\sim F6-F4
 with sigma of 0.005
 F4-C5 \\sim F5-C5 \\sim F6-C5
 with sigma of 0.005
 C4-F4 \\sim C4-F5 \\sim C4-F6
 with sigma of 0.04
 C3-C1 \\sim C1-C4
 with sigma of 0.02
 O2-C2 \\sim C2-O1
 with sigma of 0.02
 C3-O2 \\sim O1-C4
 with sigma of 0.02
3. Restrained planarity
 N0AA, C2, C1, C4, O1, N003, C3, O2
 with sigma of 0.001
4. Rigid bond restraints
 N0AA, C4, C2, C3, N003, C1, O1, O2, C5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N0AA \\sim C4 \\sim C2 \\sim C3 \\sim N003 \\sim C1 \\sim O1 \\sim O2 \\sim C5:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(N0AA) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(N003) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O1) \\sim Ueq,
Uanis(O2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(O2) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C1) = Uanis(O1)
Uanis(N0AA) = Uanis(N003)
Uanis(C5) = Uanis(F4)
6. Others
 Fixed Sof: N0AA(0.1667) C4(0.1667) C2(0.1667) C3(0.1667) H3(0.1667)
 N003(0.1667) C1(0.1667) O1(0.1667) O2(0.1667) C5(0.1667) F4(0.1667) F5(0.1667)
 F6(0.1667)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
7.b Fitted pentagon refined as free rotating group:
 N0AA(C4,C2,C3,N003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30587(3) 0.69413(3) 0.69413(3) 0.0217(5) Uani 1 6 d S T P . .
O3 O 0.250000 0.750000 0.750000 0.022(2) Uani 1 24 d S T P A .
N0AA N 0.3929(4) 0.7290(4) 0.7277(4) 0.037(2) Uani 0.1667 1 d G U P A -1
C4 C 0.4599(4) 0.7100(4) 0.7178(4) 0.042(3) Uani 0.1667 1 d DG U P A -1
C2 C 0.5005(4) 0.7525(4) 0.7565(4) 0.045(2) Uani 0.1667 1 d DG U P A -1
C3 C 0.4585(4) 0.7977(5) 0.7904(5) 0.039(3) Uani 0.1667 1 d DG U P A -1
H3 H 0.472501 0.831715 0.819743 0.047 Uiso 0.1667 1 calc R U P A -1
N003 N 0.3921(4) 0.7832(5) 0.7726(5) 0.037(2) Uani 0.1667 1 d G U P A -1
C1 C 0.5742(8) 0.7498(4) 0.7606(4) 0.041(2) Uani 0.1667 1 d D U P A -1
O1 O 0.6003(7) 0.7918(7) 0.7977(7) 0.041(2) Uani 0.1667 1 d D U P A -1
O2 O 0.5995(9) 0.7050(8) 0.7256(7) 0.042(3) Uani 0.1667 1 d D U P A -1
C5 C 0.4664(8) 0.6511(10) 0.6643(9) 0.053(3) Uani 0.1667 1 d D U P A -1
F4 F 0.4990(15) 0.5997(8) 0.6935(7) 0.053(3) Uani 0.1667 1 d D U P A -1
F5 F 0.5035(14) 0.6701(7) 0.6111(8) 0.062(5) Uani 0.1667 1 d D U P A -1
F6 F 0.4085(6) 0.6263(12) 0.6399(12) 0.058(6) Uani 0.1667 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9534(11) . ?
Zn1 N0AA 2.011(7) . ?
N0AA C4 1.4200 . ?
N0AA N003 1.4200 . ?
C4 C2 1.4200 . ?
C4 C5 1.61(3) . ?
C2 C3 1.4200 . ?
C2 C1 1.491(18) . ?
C3 H3 0.9500 . ?
C3 N003 1.4200 . ?
C1 O1 1.248(17) . ?
C1 O2 1.256(18) . ?
C5 F4 1.363(14) . ?
C5 F5 1.363(14) . ?
C5 F6 1.364(14) . ?

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 N0AA 96.2(3) . . ?
Zn1 O3 Zn1 109.5 . 51_556 ?
Zn1 O3 Zn1 109.5 28_566 51_556 ?
Zn1 O3 Zn1 109.471(1) 28_566 . ?
Zn1 O3 Zn1 109.5 74_565 51_556 ?
Zn1 O3 Zn1 109.5 28_566 74_565 ?
Zn1 O3 Zn1 109.5 . 74_565 ?
C4 N0AA Zn1 133.7(3) . . ?
C4 N0AA N003 108.0 . . ?
N003 N0AA Zn1 118.3(3) . . ?
N0AA C4 C5 111.7(6) . . ?
C2 C4 N0AA 108.0 . . ?
C2 C4 C5 140.1(6) . . ?
C4 C2 C1 125.7(5) . . ?
C3 C2 C4 108.0 . . ?
C3 C2 C1 126.3(5) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 N003 108.0 . . ?
N003 C3 H3 126.0 . . ?
C3 N003 N0AA 108.0 . . ?
O1 C1 C2 115.5(11) . . ?
O1 C1 O2 130.9(16) . . ?
O2 C1 C2 113.6(13) . . ?
F4 C5 C4 108.1(13) . . ?
F4 C5 F6 106.9(12) . . ?
F5 C5 C4 111.4(14) . . ?
F5 C5 F4 106.9(12) . . ?
F5 C5 F6 106.9(12) . . ?
F6 C5 C4 116.3(15) . . ?

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 N0AA C4 C2 -178.3(5) . . . . ?
Zn1 N0AA C4 C5 4.8(7) . . . . ?
Zn1 N0AA N003 C3 178.6(4) . . . . ?
N0AA C4 C2 C3 0.0 . . . . ?
N0AA C4 C2 C1 180.0 . . . . ?
N0AA C4 C5 F4 -123.6(11) . . . . ?
N0AA C4 C5 F5 119.3(11) . . . . ?
N0AA C4 C5 F6 -3.4(12) . . . . ?
C4 N0AA N003 C3 0.0 . . . . ?
C4 C2 C3 N003 0.0 . . . . ?
C4 C2 C1 O1 180.00(6) . . . . ?
C4 C2 C1 O2 0.00(6) . . . . ?
C2 C4 C5 F4 61.0(18) . . . . ?
C2 C4 C5 F5 -56.1(18) . . . . ?
C2 C4 C5 F6 -178.8(15) . . . . ?
C2 C3 N003 N0AA 0.0 . . . . ?
C3 C2 C1 O1 0.00(6) . . . . ?
C3 C2 C1 O2 180.00(6) . . . . ?
N003 N0AA C4 C2 0.0 . . . . ?
N003 N0AA C4 C5 -176.9(8) . . . . ?
C1 C2 C3 N003 180.0 . . . . ?
C5 C4 C2 C3 175.5(12) . . . . ?
C5 C4 C2 C1 -4.5(12) . . . . ?

_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 0.000 0.000 0.000 804.8 163.8 ?
2 0.000 0.000 0.500 91.3 68.9 ?
3 0.000 0.500 0.500 804.8 163.8 ?
4 0.000 0.500 0.000 91.3 68.9 ?
5 0.500 0.000 0.500 804.8 163.8 ?
6 0.500 0.500 0.000 804.8 163.8 ?
7 0.500 0.000 0.000 91.3 68.9 ?
8 0.500 0.500 0.500 91.3 68.9 ?

_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
;


# start Validation Reply Form
_vrf_PLAT088_JNU-6-CF3           
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.45 Note  
RESPONSE: A full set of data was collected, however at the very high angle some week data (dominated by noise) were omitted. Moreover, the entire molecule was found disordered over two positions. Several restraints (SADI, ISOR and SIMU) were used in order to improve refinement stability.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_jnu-6
_database_code_depnum_ccdc_archive 'CCDC 2259108'
loop_
_audit_author_name
_audit_author_address
'Rong-Jia Wei Rong-Jia Wei'
;Jinan University
China
;
_audit_update_record             
;
2023-04-27 deposited with the CCDC.	2023-10-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.021(C192.035 H96.017 N96.017 O96.017 Zn48), 0.25(O)'
_chemical_formula_sum            'C4 H2 N2 O2.25 Zn'
_chemical_formula_weight         179.45
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   20.1167(5)
_cell_length_b                   20.1167(5)
_cell_length_c                   20.1167(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8140.9(6)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    975
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      71.4140
_cell_measurement_theta_min      3.8040
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    3.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2288
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.299
_diffrn_reflns_theta_min         3.806
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  53.00   0.50    7.13    --   -0.90  61.00 132.00   70
  2  ω     49.00  74.00   0.50   28.53    --  105.10 -56.00  75.00   50
  3  ω    -31.00  -6.00   0.50    7.13    --    0.90  82.00-180.00   50
  4  ω     92.00 186.00   0.50   28.53    --  105.10  82.00  30.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                385
_reflns_number_total             465
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         465
_refine_ls_number_restraints     199
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      0.907
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1332P)²+42.6186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1921
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-C3 = C3-O2
 1.22 with sigma of 0.02
 C4-C3
 1.5 with sigma of 0.02
 O3-O2
 2.113 with sigma of 0.04
 C5-C3 \\sim C3-C1
 with sigma of 0.01
 O2-C4 \\sim C4-O3
 with sigma of 0.01
3. Restrained planarity
 N1, C4, C5, N2, C1, C3
 with sigma of 0.01
 C4, O3, O2, C3
 with sigma of 0.01
 N1, N2, C1, C4, C5, C3
 with sigma of 0.01
4. Rigid bond restraints
 N1, N2, C1, C4, C5, O3, O2, C3, Zn1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C4 \\sim C5 \\sim O3 \\sim O2 \\sim C3 \\sim Zn1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(Zn1) \\sim Ueq: with sigma of 0.04 and sigma for terminal
atoms of 0.06
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 N1, N2, C1, C4, C5, O3, O2, C3, Zn1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
7. Others
 Fixed Sof: N1(0.1667) N2(0.1667) C1(0.1667) H1(0.1667) C4(0.1667) C5(0.1667)
 H5(0.1667) O3(0.1667) O2(0.1667) C3(0.1667)
8.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5)
8.b Fitted pentagon refined as free rotating group:
 N1(N2,C1,C4,C5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30611(3) 0.69389(3) 0.30611(3) 0.0421(6) Uani 1 6 d S TU P . .
O1 O 0.250000 0.750000 0.250000 0.039(2) Uani 1 24 d S T P . .
N1 N 0.2783(16) 0.3926(5) 0.2827(14) 0.048(4) Uani 0.1667 1 d G U P A -1
N2 N 0.2229(15) 0.3935(5) 0.2390(13) 0.056(5) Uani 0.1667 1 d G U P A -1
C1 C 0.2094(13) 0.4607(6) 0.2222(13) 0.053(4) Uani 0.1667 1 d DG U P A -1
H1 H 0.174935 0.475843 0.193701 0.064 Uiso 0.1667 1 calc R U P A -1
C4 C 0.2565(11) 0.5014(4) 0.2555(10) 0.054(3) Uani 0.1667 1 d DG U P A -1
C5 C 0.2991(16) 0.4593(6) 0.2929(16) 0.047(4) Uani 0.1667 1 d DG U P A -1
H5 H 0.335171 0.473313 0.319996 0.057 Uiso 0.1667 1 calc R U P A -1
O3 O 0.3045(11) 0.5989(6) 0.2888(11) 0.054(3) Uani 0.1667 1 d D U P A -1
O2 O 0.223(2) 0.6020(7) 0.216(2) 0.056(4) Uani 0.1667 1 d D U P A -1
C3 C 0.2605(11) 0.5741(6) 0.2520(11) 0.054(3) Uani 0.1667 1 d D U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9552(12) . ?
Zn1 O3 1.943(13) . ?
N1 N2 1.4200 . ?
N1 C5 1.4200 . ?
N2 C1 1.4200 . ?
C1 H1 0.9500 . ?
C1 C4 1.4200 . ?
C4 C5 1.4200 . ?
C4 C3 1.467(14) . ?
C5 H5 0.9500 . ?
O3 C3 1.256(14) . ?
O2 C3 1.193(15) . ?

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 117.0(5) . . ?
Zn1 O1 Zn1 109.5 28_565 . ?
Zn1 O1 Zn1 109.5 28_565 74_565 ?
Zn1 O1 Zn1 109.5 51 28_565 ?
Zn1 O1 Zn1 109.5 74_565 . ?
Zn1 O1 Zn1 109.5 51 74_565 ?
Zn1 O1 Zn1 109.5 51 . ?
N2 N1 C5 108.0 . . ?
C1 N2 N1 108.0 . . ?
N2 C1 H1 126.0 . . ?
N2 C1 C4 108.0 . . ?
C4 C1 H1 126.0 . . ?
C1 C4 C3 126.0(4) . . ?
C5 C4 C1 108.0 . . ?
C5 C4 C3 126.0(4) . . ?
N1 C5 H5 126.0 . . ?
C4 C5 N1 108.0 . . ?
C4 C5 H5 126.0 . . ?
C3 O3 Zn1 120.5(13) . . ?
O3 C3 C4 113.9(10) . . ?
O2 C3 C4 117.6(11) . . ?
O2 C3 O3 128.5(14) . . ?

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 O3 C3 C4 -167.0(13) . . . . ?
Zn1 O3 C3 O2 13.0(13) . . . . ?
N1 N2 C1 C4 0.0 . . . . ?
N2 N1 C5 C4 0.0 . . . . ?
N2 C1 C4 C5 0.0 . . . . ?
N2 C1 C4 C3 -179.98(19) . . . . ?
C1 C4 C5 N1 0.0 . . . . ?
C1 C4 C3 O3 176(3) . . . . ?
C1 C4 C3 O2 -3(3) . . . . ?
C5 N1 N2 C1 0.0 . . . . ?
C5 C4 C3 O3 -3(3) . . . . ?
C5 C4 C3 O2 177(3) . . . . ?
C3 C4 C5 N1 179.98(19) . . . . ?

_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 -0.630 -0.305 -0.050 5148.1 1369.4 ?

_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
;
# start Validation Reply Form
_vrf_PLAT088_jnu-6               
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.84 Note  
RESPONSE: Due to the poor crytal quality.
;
# end Validation Reply Form
