# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_20201019b
_database_code_depnum_ccdc_archive 'CCDC 2225754'
loop_
_audit_author_name
_audit_author_address
'cai tiddychen'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H7 N5 O3 Zn'
_chemical_formula_weight         286.56

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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

_cell_length_a                   9.69687(15)
_cell_length_b                   9.74643(16)
_cell_length_c                   11.43337(20)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1080.57(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    2500
_cell_measurement_theta_min      4.5420
_cell_measurement_theta_max      71.7440

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3089
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.966
_diffrn_reflns_theta_max         72.657
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1798
_reflns_number_gt                1736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+0.0386P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1798
_refine_ls_number_parameters     157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.80514(3) 0.75175(4) 0.34296(3) 0.02048(14) Uani 1 1 d . . . . .
N8 N 0.6868(3) 0.7875(2) 0.4845(2) 0.0222(5) Uani 1 1 d . . . . .
N4 N 0.6916(3) 1.0794(3) 0.7326(2) 0.0254(5) Uani 1 1 d . . . . .
N10 N 0.5018(2) 0.7856(3) 0.6058(2) 0.0231(6) Uani 1 1 d . . . . .
O11 O 0.7626(3) 0.5813(3) 0.2619(3) 0.0464(8) Uani 1 1 d . . . . .
N6 N 0.8091(3) 0.9773(3) 0.5707(2) 0.0270(6) Uani 1 1 d . . . . .
C5 C 0.7980(3) 1.0673(3) 0.6555(3) 0.0283(7) Uani 1 1 d . . . . .
H5 H 0.8702 1.1293 0.6639 0.034 Uiso 1 1 calc R U . . .
C2 C 0.5886(3) 0.8918(3) 0.6398(3) 0.0221(6) Uani 1 1 d . . . . .
C7 C 0.7024(3) 0.8905(3) 0.5640(3) 0.0212(6) Uani 1 1 d . . . . .
C9 C 0.5653(3) 0.7297(3) 0.5141(2) 0.0235(7) Uani 1 1 d . . . . .
H9 H 0.5283 0.6559 0.4733 0.028 Uiso 1 1 calc R U . . .
O13 O 0.5545(3) 0.6684(3) 0.2467(3) 0.0504(7) Uani 1 1 d . . . . .
C17 C 0.7418(7) 1.2593(8) 0.3814(6) 0.0918(19) Uani 1 1 d . . . . .
H17A H 0.7552 1.3355 0.3294 0.138 Uiso 1 1 calc R U . . .
H17B H 0.7081 1.1819 0.3380 0.138 Uiso 1 1 calc R U . . .
H17C H 0.8279 1.2360 0.4177 0.138 Uiso 1 1 calc R U . . .
C3 C 0.5849(3) 0.9914(3) 0.7251(3) 0.0232(6) Uani 1 1 d . . . . .
H3 H 0.5106 0.9977 0.7763 0.028 Uiso 1 1 calc R U . . .
C14 C 0.6049(5) 0.4687(5) 0.1361(5) 0.0609(13) Uani 1 1 d . . . . .
H14A H 0.6687 0.4700 0.0720 0.091 Uiso 1 1 calc R U . . .
H14B H 0.5130 0.4831 0.1072 0.091 Uiso 1 1 calc R U . . .
H14C H 0.6097 0.3815 0.1749 0.091 Uiso 1 1 calc R U . . .
C12 C 0.6411(4) 0.5808(4) 0.2211(3) 0.0371(8) Uani 1 1 d . . . . .
C16 C 0.6453(8) 1.2953(8) 0.4680(6) 0.083(2) Uani 1 1 d . . . . .
N15 N 0.5664(7) 1.3207(12) 0.5370(6) 0.152(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11 1.946(3) . ?
Zn1 N8 2.015(3) . ?
Zn1 N10 2.028(2) 3_566 ?
Zn1 N4 2.074(3) 2_674 ?
N8 C9 1.349(4) . ?
N8 C7 1.362(4) . ?
N4 C3 1.347(4) . ?
N4 C5 1.361(4) . ?
N4 Zn1 2.074(3) 2_675 ?
N10 C9 1.332(4) . ?
N10 C2 1.389(4) . ?
N10 Zn1 2.028(2) 3_466 ?
O11 C12 1.268(5) . ?
N6 C5 1.312(4) . ?
N6 C7 1.339(4) . ?
C5 H5 0.9300 . ?
C2 C3 1.376(4) . ?
C2 C7 1.403(4) . ?
C9 H9 0.9300 . ?
O13 C12 1.232(5) . ?
C17 C16 1.407(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C3 H3 0.9300 . ?
C14 C12 1.504(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 N15 1.127(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
O11 Zn1 N8 114.18(11) . . ?
O11 Zn1 N10 100.56(12) . 3_566 ?
N8 Zn1 N10 109.56(10) . 3_566 ?
O11 Zn1 N4 113.00(12) . 2_674 ?
N8 Zn1 N4 111.11(11) . 2_674 ?
N10 Zn1 N4 107.70(11) 3_566 2_674 ?
C9 N8 C7 103.7(2) . . ?
C9 N8 Zn1 128.8(2) . . ?
C7 N8 Zn1 126.9(2) . . ?
C3 N4 C5 119.1(3) . . ?
C3 N4 Zn1 123.8(2) . 2_675 ?
C5 N4 Zn1 116.8(2) . 2_675 ?
C9 N10 C2 104.2(2) . . ?
C9 N10 Zn1 126.0(2) . 3_466 ?
C2 N10 Zn1 128.5(2) . 3_466 ?
C12 O11 Zn1 112.0(3) . . ?
C5 N6 C7 113.6(3) . . ?
N6 C5 N4 126.8(3) . . ?
N6 C5 H5 116.6 . . ?
N4 C5 H5 116.6 . . ?
C3 C2 N10 135.1(3) . . ?
C3 C2 C7 117.7(3) . . ?
N10 C2 C7 107.3(3) . . ?
N6 C7 N8 126.1(3) . . ?
N6 C7 C2 124.5(3) . . ?
N8 C7 C2 109.3(3) . . ?
N10 C9 N8 115.5(3) . . ?
N10 C9 H9 122.3 . . ?
N8 C9 H9 122.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C3 C2 118.3(3) . . ?
N4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O13 C12 O11 122.9(4) . . ?
O13 C12 C14 119.8(4) . . ?
O11 C12 C14 117.2(4) . . ?
N15 C16 C17 178.1(10) . . ?

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
C7 N6 C5 N4 -0.6(5) . . . . ?
C3 N4 C5 N6 0.7(5) . . . . ?
Zn1 N4 C5 N6 -172.5(3) 2_675 . . . ?
C9 N10 C2 C3 178.3(4) . . . . ?
Zn1 N10 C2 C3 10.8(5) 3_466 . . . ?
C9 N10 C2 C7 -0.7(3) . . . . ?
Zn1 N10 C2 C7 -168.2(2) 3_466 . . . ?
C5 N6 C7 N8 179.8(3) . . . . ?
C5 N6 C7 C2 -0.6(5) . . . . ?
C9 N8 C7 N6 179.6(3) . . . . ?
Zn1 N8 C7 N6 -8.6(5) . . . . ?
C9 N8 C7 C2 -0.1(3) . . . . ?
Zn1 N8 C7 C2 171.8(2) . . . . ?
C3 C2 C7 N6 1.6(5) . . . . ?
N10 C2 C7 N6 -179.2(3) . . . . ?
C3 C2 C7 N8 -178.7(3) . . . . ?
N10 C2 C7 N8 0.5(3) . . . . ?
C2 N10 C9 N8 0.7(4) . . . . ?
Zn1 N10 C9 N8 168.6(2) 3_466 . . . ?
C7 N8 C9 N10 -0.4(3) . . . . ?
Zn1 N8 C9 N10 -172.0(2) . . . . ?
C5 N4 C3 C2 0.4(5) . . . . ?
Zn1 N4 C3 C2 173.1(2) 2_675 . . . ?
N10 C2 C3 N4 179.6(3) . . . . ?
C7 C2 C3 N4 -1.4(4) . . . . ?
Zn1 O11 C12 O13 -11.0(5) . . . . ?
Zn1 O11 C12 C14 167.8(3) . . . . ?

_refine_diff_density_max         0.393
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_20220903a_auto
_database_code_depnum_ccdc_archive 'CCDC 2225755'
loop_
_audit_author_name
_audit_author_address
'cai tiddychen'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-10-31
_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         'C7 H6 N4 O2 Zn, H2 O2, H2 O'
_chemical_formula_sum            'C7 H10 N4 O5 Zn'
_chemical_formula_weight         295.56
_chemical_absolute_configuration ?
_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 0.0181 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5293(3)
_cell_length_b                   9.9206(3)
_cell_length_c                   11.3847(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1076.27(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2596
_cell_measurement_temperature    301.06(10)
_cell_measurement_theta_max      74.6750
_cell_measurement_theta_min      5.8930
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
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    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3730
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.915
_diffrn_reflns_theta_min         5.916
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.06(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -172.00-146.00   0.50    2.00    -- -104.00 -37.00 -30.00   52
  2  ω   -134.00-104.00   0.50    2.00    -- -104.00 -37.00 -30.00   60
  3  ω    -64.00 -39.00   0.50    2.00    -- -104.00  57.00  30.00   50
  4  ω   -107.00 -32.00   0.50    2.00    -- -104.00 116.00   8.00  150
  5  ω    -84.00 -58.00   0.50    2.00    -- -104.00  77.00-120.00   52
  6  ω     95.00 154.00   0.50    2.00    --  106.52  12.00-131.00  118
  7  ω     39.00 121.00   0.50    0.50    --   46.92  12.00-131.00  164
  8  ω     40.00  91.00   0.50    0.50    --   46.92-125.00-120.00  102
  9  ω     35.00 116.00   0.50    2.00    --  106.52-133.00-159.00  162
 10  ω     37.00  62.00   0.50    2.00    --  106.52 -57.00-120.00   50
 11  ω    -26.00  11.00   0.50    0.50    --   46.92 -19.00 -90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1304321000
_diffrn_orient_matrix_UB_12      0.0174204000
_diffrn_orient_matrix_UB_13      -0.0786675000
_diffrn_orient_matrix_UB_21      -0.0930001000
_diffrn_orient_matrix_UB_22      -0.0132453000
_diffrn_orient_matrix_UB_23      -0.1100656000
_diffrn_orient_matrix_UB_31      -0.0231014000
_diffrn_orient_matrix_UB_32      0.1535962000
_diffrn_orient_matrix_UB_33      -0.0005052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.574
_reflns_Friedel_fraction_full    0.848
_reflns_Friedel_fraction_max     0.742
_reflns_number_gt                1856
_reflns_number_total             1977
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
 Flack x determined using 663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.052
_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)+(0.0882P)²+0.4555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Riding coordinates:
 O2(H2)
1.b Free rotating group:
 O4(H4A,H4B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5)
1.d Tetrahedral OH refined with riding coordinates:
 O1(H1A)
1.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.68664(5) 0.75126(6) 0.15377(5) 0.0253(2) Uani 1 1 d . . . . .
O3 O 0.7197(4) 0.5654(5) 0.2229(5) 0.0442(11) Uani 1 1 d . . . . .
O5 O 0.9239(5) 0.6467(5) 0.2568(4) 0.0454(10) Uani 1 1 d . . . . .
N1 N 0.4933(4) 0.7174(4) 0.1014(4) 0.0287(9) Uani 1 1 d . . . . .
N2 N 0.3112(4) 0.7139(4) -0.0186(4) 0.0266(9) Uani 1 1 d . . . . .
N4 N 0.3095(5) 0.4160(4) 0.2316(4) 0.0295(9) Uani 1 1 d . . . . .
N3 N 0.1914(4) 0.5226(5) 0.0709(4) 0.0321(10) Uani 1 1 d . . . . .
C1 C 0.4120(5) 0.5094(6) 0.2240(5) 0.0291(10) Uani 1 1 d . . . . .
H1 H 0.486281 0.507021 0.276905 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2967(5) 0.6099(5) 0.0620(4) 0.0259(10) Uani 1 1 d . . . . .
C4 C 0.4311(5) 0.7733(6) 0.0100(4) 0.0291(12) Uani 1 1 d . . . . .
H4 H 0.467633 0.846816 -0.030371 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4082(5) 0.6102(5) 0.1374(5) 0.0276(10) Uani 1 1 d . . . . .
C5 C 0.2046(5) 0.4290(6) 0.1550(5) 0.0332(11) Uani 1 1 d . . . . .
H5 H 0.132546 0.366143 0.160515 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8381(6) 0.5535(6) 0.2659(5) 0.0361(12) Uani 1 1 d . . . . .
O2 O 0.3835(8) 0.3351(10) -0.0764(9) 0.103(3) Uani 1 1 d . . . . .
H2 H 0.434965 0.355533 -0.131270 0.154 Uiso 1 1 d R U . . .
O4 O 0.6295(8) 0.2971(10) 0.1084(9) 0.100(3) Uani 1 1 d G . . . .
H4A H 0.688467 0.339927 0.066527 0.151 Uiso 1 1 d G U . . .
H4B H 0.618089 0.346401 0.168684 0.151 Uiso 1 1 d G U . . .
C7 C 0.8688(8) 0.4225(9) 0.3308(8) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.852001 0.434813 0.413226 0.091 Uiso 1 1 calc R U . . .
H7B H 0.964985 0.397465 0.318576 0.091 Uiso 1 1 calc R U . . .
H7C H 0.808605 0.352520 0.301425 0.091 Uiso 1 1 calc R U . . .
O1 O 0.4253(9) 0.2064(12) -0.0268(10) 0.121(3) Uani 1 1 d . . . . .
H1A H 0.492883 0.217430 0.016805 0.182 Uiso 1 1 calc R U . . .


_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 2.030(4) . ?
Zn1 N1 1.965(4) . ?
Zn1 N2 1.974(4) 4_565 ?
Zn1 N4 2.092(4) 3_655 ?
O3 C6 1.236(7) . ?
O5 C6 1.238(8) . ?
N1 C4 1.320(7) . ?
N1 C2 1.399(6) . ?
N2 C3 1.387(7) . ?
N2 C4 1.326(6) . ?
N4 C1 1.348(7) . ?
N4 C5 1.333(7) . ?
N3 C3 1.330(7) . ?
N3 C5 1.339(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.405(7) . ?
C3 C2 1.366(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.523(9) . ?
O2 H2 0.8198 . ?
O2 O1 1.452(15) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8500 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
O1 H1A 0.8200 . ?

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 N4 117.7(2) . 3_655 ?
N1 Zn1 O3 96.18(18) . . ?
N1 Zn1 N2 110.92(17) . 4_565 ?
N1 Zn1 N4 109.82(18) . 3_655 ?
N2 Zn1 O3 111.61(18) 4_565 . ?
N2 Zn1 N4 109.82(18) 4_565 3_655 ?
C6 O3 Zn1 112.5(4) . . ?
C4 N1 Zn1 126.0(3) . . ?
C4 N1 C2 106.8(4) . . ?
C2 N1 Zn1 125.8(4) . . ?
C3 N2 Zn1 125.9(3) . 4_465 ?
C4 N2 Zn1 129.2(3) . 4_465 ?
C4 N2 C3 104.7(4) . . ?
C1 N4 Zn1 124.4(4) . 3_645 ?
C5 N4 Zn1 119.8(4) . 3_645 ?
C5 N4 C1 115.7(5) . . ?
C3 N3 C5 115.8(4) . . ?
N4 C1 H1 119.5 . . ?
N4 C1 C2 121.0(5) . . ?
C2 C1 H1 119.5 . . ?
N3 C3 N2 127.5(4) . . ?
N3 C3 C2 122.7(5) . . ?
C2 C3 N2 109.7(4) . . ?
N1 C4 N2 113.2(5) . . ?
N1 C4 H4 123.4 . . ?
N2 C4 H4 123.4 . . ?
N1 C2 C1 137.0(5) . . ?
C3 C2 N1 105.6(4) . . ?
C3 C2 C1 117.4(5) . . ?
N4 C5 N3 127.2(5) . . ?
N4 C5 H5 116.4 . . ?
N3 C5 H5 116.4 . . ?
O3 C6 O5 119.9(6) . . ?
O3 C6 C7 116.7(6) . . ?
O5 C6 C7 123.4(6) . . ?
O1 O2 H2 110.5 . . ?
H4A O4 H4B 104.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 O1 H1A 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 O3 C6 O5 -4.4(8) . . . . ?
Zn1 O3 C6 C7 174.2(5) . . . . ?
Zn1 N1 C4 N2 167.8(3) . . . . ?
Zn1 N1 C2 C1 10.7(9) . . . . ?
Zn1 N1 C2 C3 -167.6(3) . . . . ?
Zn1 N2 C3 N3 -6.8(7) 4_465 . . . ?
Zn1 N2 C3 C2 174.9(3) 4_465 . . . ?
Zn1 N2 C4 N1 -174.7(3) 4_465 . . . ?
Zn1 N4 C1 C2 174.0(4) 3_645 . . . ?
Zn1 N4 C5 N3 -175.1(5) 3_645 . . . ?
N2 C3 C2 N1 -0.2(6) . . . . ?
N2 C3 C2 C1 -178.9(4) . . . . ?
N4 C1 C2 N1 -177.9(6) . . . . ?
N4 C1 C2 C3 0.3(8) . . . . ?
N3 C3 C2 N1 -178.5(5) . . . . ?
N3 C3 C2 C1 2.8(8) . . . . ?
C1 N4 C5 N3 1.2(9) . . . . ?
C3 N2 C4 N1 -0.5(6) . . . . ?
C3 N3 C5 N4 1.6(8) . . . . ?
C4 N1 C2 C1 178.2(6) . . . . ?
C4 N1 C2 C3 -0.1(6) . . . . ?
C4 N2 C3 N3 178.7(5) . . . . ?
C4 N2 C3 C2 0.4(5) . . . . ?
C2 N1 C4 N2 0.4(6) . . . . ?
C5 N4 C1 C2 -2.1(8) . . . . ?
C5 N3 C3 N2 178.3(5) . . . . ?
C5 N3 C3 C2 -3.6(8) . . . . ?

_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 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.631
####################################################################### 
# 
# 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_20220918d_auto
_database_code_depnum_ccdc_archive 'CCDC 2225756'
loop_
_audit_author_name
_audit_author_address
'cai tiddychen'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-11-05
_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         'C7 H6 N4 O2.5 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C7 H7 N4 O3 Zn'
_chemical_formula_weight         260.54
_chemical_absolute_configuration ?
_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 0.0181 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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   15.0686(4)
_cell_length_b                   15.0686(4)
_cell_length_c                   9.6371(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2188.23(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2103
_cell_measurement_temperature    99.98(12)
_cell_measurement_theta_max      73.2060
_cell_measurement_theta_min      4.1360
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
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    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3159
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.249
_diffrn_reflns_theta_min         5.449
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  25.00   0.50    6.00    --  -47.17  38.00 -69.00  132
  2  ω   -174.00 -96.00   0.50   24.00    -- -104.00 -38.00 134.00  156
  3  ω     38.00  93.00   0.50   24.00    --  106.52-102.00 -75.00  110
  4  ω   -120.00 -95.00   0.50    6.00    --  -47.17-125.00-150.00   50
  5  ω      0.00  28.00   0.50    6.00    --  -47.17  19.00  60.00   56
  6  ω   -104.00 -79.00   0.50   24.00    -- -104.00  77.00 120.00   50
  7  ω    -61.00 -36.00   0.50   24.00    -- -104.00  57.00 -60.00   50
  8  ω    -74.00 -49.00   0.50   24.00    -- -104.00  92.00 129.00   50
  9  ω   -108.00 -76.00   0.50   24.00    -- -104.00  92.00 129.00   64
 10  ω    -66.00 -34.00   0.50   24.00    -- -104.00  77.00 120.00   64
 11  ω     34.00  60.00   0.50   24.00    --  106.52 -57.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271487000
_diffrn_orient_matrix_UB_12      -0.0893249000
_diffrn_orient_matrix_UB_13      -0.0652574000
_diffrn_orient_matrix_UB_21      -0.0902468000
_diffrn_orient_matrix_UB_22      0.0399188000
_diffrn_orient_matrix_UB_23      -0.0416755000
_diffrn_orient_matrix_UB_31      0.0396334000
_diffrn_orient_matrix_UB_32      0.0296459000
_diffrn_orient_matrix_UB_33      -0.1398632000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.625
_reflns_Friedel_fraction_full    0.756
_reflns_Friedel_fraction_max     0.664
_reflns_number_gt                1784
_reflns_number_total             1874
_reflns_odcompleteness_completeness 89.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 665 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.094
_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)+(0.1140P)²+0.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O11-C15 = O18-C15
 1.26 with sigma of 0.02
 C15-C2
 1.5 with sigma of 0.02
 O19-C21 = O17-C21
 1.26 with sigma of 0.02
 C21-C9
 1.5 with sigma of 0.02
 O19-C9
 2.38 with sigma of 0.04
 O11-O18
 2.19 with sigma of 0.04
 O18-C2
 2.39 with sigma of 0.04
 O11-C2
 2.38 with sigma of 0.04
 O19-O17
 2.19 with sigma of 0.04
 O17-C9
 2.39 with sigma of 0.04
 C15-O11 \\sim C15-O18
 with sigma of 0.02
 O11-C2 \\sim C2-O18
 with sigma of 0.04
 C21-O19 \\sim C21-O17
 with sigma of 0.02
 O19-C9 \\sim C9-O17
 with sigma of 0.04
2. Restrained planarity
 O11, O18, C15, C2
 with sigma of 0.1
 O19, O17, C21, C9
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
O11 \\sim O18 \\sim C15 \\sim C2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O19 \\sim O17 \\sim C21 \\sim C9: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O18 \\sim C15 \\sim O11 \\sim C2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O17 \\sim C21 \\sim O19 \\sim C9 \\sim O7: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O11, O18, C15, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19, O17, C21, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O20(0.25) H20A(0.25) H20B(0.25) O7(0.5) O11(0.5) O18(0.5) C15(0.5)
 C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) O19(0.5) O17(0.5) C21(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) H9C(0.5) O1(0.25) H1A(0.25) H1B(0.25)
6.a Riding coordinates:
 O20(H20A,H20B), O1(H1A,H1B)
6.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C6(H6), C12(H12)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn4 Zn 0.68138(6) 0.34440(5) 0.79635(9) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.7676(3) 0.2823(4) 0.6730(6) 0.0310(11) Uani 1 1 d . . . . .
N16 N 0.9058(3) 0.2993(4) 0.7971(7) 0.0352(12) Uani 1 1 d . . . . .
N14 N 1.0291(4) 0.2314(4) 0.6847(7) 0.0392(13) Uani 1 1 d . . . . .
N3 N 0.8210(4) 0.2076(4) 0.4867(6) 0.0321(11) Uani 1 1 d . . . . .
C10 C 0.8574(4) 0.2719(4) 0.6904(7) 0.0305(12) Uani 1 1 d . . . . .
C13 C 0.9799(5) 0.2053(5) 0.5759(8) 0.0396(16) Uani 1 1 d . . . . .
H13 H 1.006132 0.173848 0.501032 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7508(5) 0.2433(5) 0.5498(8) 0.0326(13) Uani 1 1 d . . . . .
H6 H 0.692920 0.241480 0.510760 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8910(4) 0.2250(5) 0.5750(7) 0.0316(13) Uani 1 1 d . . . . .
C12 C 0.9895(5) 0.2769(5) 0.7887(9) 0.0385(15) Uani 1 1 d . . . . .
H12 H 1.026471 0.294363 0.863737 0.046 Uiso 1 1 calc R U . . .
O20 O 0.622(2) 0.0880(18) 0.915(4) 0.068(8) Uani 0.25 1 d . . P . .
H20A H 0.611592 0.031752 0.928160 0.102 Uiso 0.25 1 d R U P . .
H20B H 0.675662 0.095142 0.884950 0.102 Uiso 0.25 1 d R U P . .
O7 O 0.5220(18) 0.4666(15) 0.932(3) 0.105(6) Uani 0.5 1 d . U P A -2
O11 O 0.5456(15) 0.2365(14) 0.713(3) 0.110(6) Uani 0.5 1 d D U P B -1
O18 O 0.5778(11) 0.3753(13) 0.709(3) 0.087(4) Uani 0.5 1 d D U P B -1
C15 C 0.5216(12) 0.3144(13) 0.688(2) 0.078(4) Uani 0.5 1 d D U P B -1
C2 C 0.4302(16) 0.334(2) 0.642(4) 0.091(8) Uani 0.5 1 d D U P B -1
H2A H 0.431141 0.354367 0.545123 0.136 Uiso 0.5 1 calc R U P B -1
H2B H 0.404747 0.380461 0.700712 0.136 Uiso 0.5 1 calc R U P B -1
H2C H 0.393971 0.280169 0.648747 0.136 Uiso 0.5 1 calc R U P B -1
O19 O 0.5817(13) 0.3249(19) 0.650(3) 0.111(6) Uani 0.5 1 d D U P A -2
O17 O 0.5327(12) 0.4059(13) 0.801(2) 0.088(4) Uani 0.5 1 d D U P A -2
C21 C 0.5177(14) 0.3678(16) 0.691(2) 0.091(5) Uani 0.5 1 d D U P A -2
C9 C 0.4351(17) 0.372(3) 0.613(4) 0.085(8) Uani 0.5 1 d D U P A -2
H9A H 0.445070 0.403939 0.525789 0.127 Uiso 0.5 1 calc R U P A -2
H9B H 0.390040 0.403035 0.667810 0.127 Uiso 0.5 1 calc R U P A -2
H9C H 0.414605 0.311599 0.592576 0.127 Uiso 0.5 1 calc R U P A -2
O1 O 1.000000 0.500000 0.589(7) 0.167(17) Uani 0.5 2 d S TU P . .
H1A H 0.953440 0.513850 0.638259 0.250 Uiso 0.25 1 d R U P . .
H1B H 1.042010 0.493100 0.650459 0.250 Uiso 0.25 1 d R U P . .


_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
Zn4 N1 1.995(6) . ?
Zn4 N14 2.057(6) 7_566 ?
Zn4 N3 1.995(6) 6_655 ?
Zn4 O18 1.834(17) . ?
Zn4 O19 2.08(2) . ?
Zn4 O17 2.43(2) . ?
N1 C10 1.372(8) . ?
N1 C6 1.348(10) . ?
N16 C10 1.327(9) . ?
N16 C12 1.309(9) . ?
N14 C13 1.343(10) . ?
N14 C12 1.353(10) . ?
N3 C6 1.334(10) . ?
N3 C5 1.381(8) . ?
C10 C5 1.410(9) . ?
C13 H13 0.9500 . ?
C13 C5 1.372(10) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
O20 H20A 0.8699 . ?
O20 H20B 0.8700 . ?
O7 O17 1.57(3) . ?
O11 C15 1.253(17) . ?
O18 C15 1.264(16) . ?
C15 C2 1.48(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O19 C21 1.225(17) . ?
O17 C21 1.225(17) . ?
C21 C9 1.46(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O1 H1A 0.8700 . ?
O1 H1A 0.8700 2_765 ?
O1 H1B 0.8700 2_765 ?
O1 H1B 0.8701 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn4 N14 104.4(2) . 7_566 ?
N1 Zn4 N3 112.1(2) . 6_655 ?
N1 Zn4 O19 90.1(7) . . ?
N1 Zn4 O17 142.4(5) . . ?
N14 Zn4 O19 117.1(8) 7_566 . ?
N14 Zn4 O17 89.0(4) 7_566 . ?
N3 Zn4 N14 106.8(3) 6_655 7_566 ?
N3 Zn4 O19 123.6(8) 6_655 . ?
N3 Zn4 O17 96.7(5) 6_655 . ?
O18 Zn4 N1 113.6(9) . . ?
O18 Zn4 N14 96.7(6) . 7_566 ?
O18 Zn4 N3 120.5(8) . 6_655 ?
O19 Zn4 O17 53.1(7) . . ?
C10 N1 Zn4 128.6(5) . . ?
C6 N1 Zn4 127.3(5) . . ?
C6 N1 C10 104.1(6) . . ?
C12 N16 C10 113.6(6) . . ?
C13 N14 Zn4 118.3(5) . 8_646 ?
C13 N14 C12 118.9(6) . . ?
C12 N14 Zn4 121.9(5) . 8_646 ?
C6 N3 Zn4 124.3(5) . 6_654 ?
C6 N3 C5 104.3(6) . . ?
C5 N3 Zn4 130.9(4) . 6_654 ?
N1 C10 C5 108.4(6) . . ?
N16 C10 N1 126.9(6) . . ?
N16 C10 C5 124.7(5) . . ?
N14 C13 H13 120.6 . . ?
N14 C13 C5 118.7(6) . . ?
C5 C13 H13 120.6 . . ?
N1 C6 H6 122.3 . . ?
N3 C6 N1 115.3(7) . . ?
N3 C6 H6 122.3 . . ?
N3 C5 C10 107.9(5) . . ?
C13 C5 N3 135.1(6) . . ?
C13 C5 C10 117.0(6) . . ?
N16 C12 N14 127.0(7) . . ?
N16 C12 H12 116.5 . . ?
N14 C12 H12 116.5 . . ?
H20A O20 H20B 109.5 . . ?
C15 O18 Zn4 117.4(17) . . ?
O11 C15 O18 117(2) . . ?
O11 C15 C2 121.0(19) . . ?
O18 C15 C2 121.9(19) . . ?
C15 C2 H2A 109.5 . . ?
C15 C2 H2B 109.5 . . ?
C15 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C21 O19 Zn4 106.0(18) . . ?
O7 O17 Zn4 109.4(13) . . ?
C21 O17 Zn4 88.6(14) . . ?
C21 O17 O7 162(2) . . ?
O19 C21 C9 122(2) . . ?
O17 C21 O19 112(2) . . ?
O17 C21 C9 126(2) . . ?
C21 C9 H9A 109.5 . . ?
C21 C9 H9B 109.5 . . ?
C21 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H1A O1 H1A 114.6 . 2_765 ?
H1A O1 H1B 104.5 . . ?
H1A O1 H1B 11.3 . 2_765 ?
H1A O1 H1B 104.5 2_765 2_765 ?
H1B O1 H1A 11.3 . 2_765 ?
H1B O1 H1B 95.0 . 2_765 ?

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
Zn4 N1 C10 N16 2.1(10) . . . . ?
Zn4 N1 C10 C5 -178.7(5) . . . . ?
Zn4 N1 C6 N3 178.9(5) . . . . ?
Zn4 N14 C13 C5 168.4(6) 8_646 . . . ?
Zn4 N14 C12 N16 -168.4(6) 8_646 . . . ?
Zn4 N3 C6 N1 -174.0(5) 6_654 . . . ?
Zn4 N3 C5 C10 172.9(5) 6_654 . . . ?
Zn4 N3 C5 C13 -9.4(13) 6_654 . . . ?
Zn4 O18 C15 O11 -8(3) . . . . ?
Zn4 O18 C15 C2 169(2) . . . . ?
Zn4 O19 C21 O17 -1(3) . . . . ?
Zn4 O19 C21 C9 179(2) . . . . ?
Zn4 O17 C21 O19 1(2) . . . . ?
Zn4 O17 C21 C9 -179(2) . . . . ?
N1 Zn4 O18 C15 77(2) . . . . ?
N1 C10 C5 N3 0.4(8) . . . . ?
N1 C10 C5 C13 -177.8(6) . . . . ?
N16 C10 C5 N3 179.6(6) . . . . ?
N16 C10 C5 C13 1.4(11) . . . . ?
N14 Zn4 O18 C15 -174.1(19) 7_566 . . . ?
N14 C13 C5 N3 -177.6(8) . . . . ?
N14 C13 C5 C10 -0.1(11) . . . . ?
N3 Zn4 O18 C15 -60(2) 6_655 . . . ?
C10 N1 C6 N3 0.8(8) . . . . ?
C10 N16 C12 N14 1.0(11) . . . . ?
C13 N14 C12 N16 0.2(13) . . . . ?
C6 N1 C10 N16 -179.9(7) . . . . ?
C6 N1 C10 C5 -0.7(7) . . . . ?
C6 N3 C5 C10 0.1(8) . . . . ?
C6 N3 C5 C13 177.8(9) . . . . ?
C5 N3 C6 N1 -0.6(9) . . . . ?
C12 N16 C10 N1 177.3(7) . . . . ?
C12 N16 C10 C5 -1.8(10) . . . . ?
C12 N14 C13 C5 -0.7(12) . . . . ?
O7 O17 C21 O19 175(6) . . . . ?
O7 O17 C21 C9 -4(8) . . . . ?

_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 1.207
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_20201027a_sq
_database_code_depnum_ccdc_archive 'CCDC 2225759'
loop_
_audit_author_name
_audit_author_address
'cai tiddychen'
;Hanshan Normal University
China
;
_audit_update_record             
;
2022-12-12 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_audit_creation_date             2022-08-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H6 N4 O2 Zn'
_chemical_formula_sum            'C7 H6 N4 O2 Zn'
_chemical_formula_weight         243.53
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   14.9679(2)
_cell_length_b                   14.9679(2)
_cell_length_c                   9.6787(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2168.40(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4290
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7090
_cell_measurement_theta_min      4.1660
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    3.034
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.507
_diffrn_reflns_theta_max         66.507
_diffrn_reflns_theta_min         4.177
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00 115.00   0.50    0.14    --   36.24 178.00  60.00  122
  2  ω     57.00 107.00   0.50    0.14    --   36.24 178.00  90.00  100
  3  ω     86.00 132.00   0.50    1.50    --  109.32  26.00-119.00   92
  4  ω    -15.00 117.00   0.50    0.14    --   36.24  26.00-119.00  264
  5  ω     58.00 110.00   0.50    1.50    --  109.32-111.00  30.00  104
  6  ω     29.00  55.00   0.50    1.50    --  109.32-111.00  30.00   52
  7  ω    -60.00 -32.00   0.50    1.50    -- -104.00  61.00-180.00   56
  8  ω    -69.00 -44.00   0.50    1.50    -- -104.00  61.00-150.00   50
  9  ω    -57.00 -32.00   0.50    1.50    -- -104.00  61.00 -30.00   50
 10  ω    -69.00 -28.00   0.50    1.50    -- -104.00  61.00   0.00   82
 11  ω    -49.00 -23.00   0.50    1.50    -- -104.00  45.00 -30.00   52
 12  ω    -64.00 -34.00   0.50    1.50    -- -104.00  61.00  30.00   60
 13  ω    -49.00 -24.00   0.50    1.50    -- -104.00  45.00  60.00   50
 14  ω    -49.00 -23.00   0.50    1.50    -- -104.00  45.00  90.00   52
 15  ω    -56.00 -26.00   0.50    1.50    -- -104.00  77.00  90.00   60
 16  ω    -98.00 -70.00   0.50    1.50    -- -104.00  77.00  90.00   56
 17  ω    -49.00 -23.00   0.50    1.50    -- -104.00  45.00   0.00   52
 18  ω    -49.00 -24.00   0.50    1.50    -- -104.00  45.00 -90.00   50
 19  ω    -49.00 -24.00   0.50    1.50    -- -104.00  45.00-150.00   50
 20  ω   -145.00 -82.00   0.50    1.50    -- -104.00 -94.00  60.00  126
 21  ω   -174.00-148.00   0.50    1.50    -- -104.00 -94.00  60.00   52
 22  ω   -154.00 -60.00   0.50    1.50    -- -104.00 -26.00  77.00  188
 23  ω    -46.00   3.00   0.50    0.14    --   36.24 -26.00  77.00   98
 24  ω     34.00  59.00   0.50    1.50    --  109.32 -61.00 120.00   50
 25  ω     42.00  67.00   0.50    1.50    --  109.32 -61.00  90.00   50
 26  ω     37.00  67.00   0.50    1.50    --  109.32 -61.00 -90.00   60
 27  ω     47.00  73.00   0.50    1.50    --  109.32 -61.00-120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1833
_reflns_number_total             1848
_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 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_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 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.104
_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)+(0.0932P)²+6.2553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1351
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96625
 0.03375
2. Restrained distances
 O3-C3
 1.246 with sigma of 0.01
 C3-O4
 1.244 with sigma of 0.001
 C3-C4
 1.52 with sigma of 0.02
 O3-O4
 2.247 with sigma of 0.001
 Zn1-O3
 1.941 with sigma of 0.001
 O3-C4 = O4-C4
 2.354 with sigma of 0.002
 O1-O2
 2.247 with sigma of 0.001
 O2-C1 = O1-C1
 1.245 with sigma of 0.001
 O2-C2 = O1-C2
 2.352 with sigma of 0.001
 C1-C2
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Zn1 \\sim N4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Zn1 \\sim O3 \\sim O4 \\sim C3 \\sim C4: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O1, O2, C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3, O4, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1)=Sof(O2)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8)
6.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.82074(7) 0.34322(6) 0.45388(9) 0.0390(4) Uani 1 1 d D U . . .
N1 N 0.4718(4) 0.2298(5) 0.5663(7) 0.0418(14) Uani 1 1 d . . . . .
N2 N 0.5952(4) 0.2996(4) 0.4532(7) 0.0394(13) Uani 1 1 d . . . . .
N3 N 0.6798(4) 0.2057(4) 0.7621(6) 0.0330(12) Uani 1 1 d . . . . .
N4 N 0.7335(4) 0.2817(4) 0.5782(6) 0.0318(12) Uani 1 1 d . . . . .
C5 C 0.7524(5) 0.2418(5) 0.6975(9) 0.0340(14) Uani 1 1 d . . . . .
H5 H 0.8112 0.2387 0.7343 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6100(5) 0.2236(5) 0.6752(7) 0.0321(14) Uani 1 1 d . . . . .
C7 C 0.5216(5) 0.2022(5) 0.6726(8) 0.0392(16) Uani 1 1 d . . . . .
H7 H 0.4957 0.1682 0.7452 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5106(5) 0.2761(5) 0.4625(10) 0.0419(17) Uani 1 1 d . . . . .
H8 H 0.4729 0.2934 0.3883 0.050 Uiso 1 1 calc R U . . .
C9 C 0.6444(4) 0.2716(4) 0.5584(8) 0.0329(13) Uani 1 1 d . . . . .
O3 O 0.9386(4) 0.3825(8) 0.5113(17) 0.110(4) Uani 0.690(16) 1 d D U P A 1
O4 O 0.9443(11) 0.2331(8) 0.534(2) 0.131(5) Uani 0.690(16) 1 d D U P A 1
C3 C 0.9680(14) 0.3111(9) 0.559(3) 0.122(5) Uani 0.690(16) 1 d D U P A 1
C4 C 1.0668(9) 0.3182(14) 0.611(3) 0.121(6) Uani 0.690(16) 1 d D U P A 1
H4A H 1.0697 0.3011 0.7085 0.182 Uiso 0.690(16) 1 calc R U P A 1
H4B H 1.0878 0.3799 0.6002 0.182 Uiso 0.690(16) 1 calc R U P A 1
H4C H 1.1048 0.2782 0.5564 0.182 Uiso 0.690(16) 1 calc R U P A 1
O1 O 0.9148(13) 0.372(3) 0.653(3) 0.109(9) Uani 0.310(16) 1 d D U P A 2
O2 O 0.9786(17) 0.419(2) 0.456(2) 0.097(8) Uani 0.310(16) 1 d D U P A 2
C1 C 0.9789(11) 0.385(3) 0.574(2) 0.092(8) Uani 0.310(16) 1 d D U P A 2
C2 C 1.0717(12) 0.374(3) 0.639(3) 0.081(9) Uani 0.310(16) 1 d D U P A 2
H2A H 1.0968 0.3160 0.6118 0.122 Uiso 0.310(16) 1 calc R U P A 2
H2B H 1.0664 0.3763 0.7400 0.122 Uiso 0.310(16) 1 calc R U P A 2
H2C H 1.1111 0.4220 0.6073 0.122 Uiso 0.310(16) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.077(6) 4_656 ?
Zn1 N3 1.995(6) 6_654 ?
Zn1 N4 2.001(6) . ?
Zn1 O3 1.9403(15) . ?
Zn1 O1 2.43(3) . ?
N1 Zn1 2.077(6) 3_566 ?
N1 C7 1.336(10) . ?
N1 C8 1.351(11) . ?
N2 C8 1.318(10) . ?
N2 C9 1.325(10) . ?
N3 Zn1 1.995(6) 6_655 ?
N3 C5 1.366(10) . ?
N3 C6 1.369(9) . ?
N4 C5 1.330(10) . ?
N4 C9 1.355(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(11) . ?
C6 C9 1.434(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
O3 C3 1.244(12) . ?
O4 C3 1.2440(15) . ?
C3 C4 1.565(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1 C1 1.2454(15) . ?
O2 C1 1.2454(15) . ?
C1 C2 1.535(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
N1 Zn1 O1 97.1(10) 4_656 . ?
N3 Zn1 N1 104.5(3) 6_654 4_656 ?
N3 Zn1 N4 112.8(2) 6_654 . ?
N3 Zn1 O1 143.7(7) 6_654 . ?
N4 Zn1 N1 104.2(2) . 4_656 ?
N4 Zn1 O1 88.9(5) . . ?
O3 Zn1 N1 94.4(4) . 4_656 ?
O3 Zn1 N3 112.4(5) . 6_654 ?
O3 Zn1 N4 124.1(5) . . ?
C7 N1 Zn1 118.4(5) . 3_566 ?
C7 N1 C8 119.4(6) . . ?
C8 N1 Zn1 121.0(5) . 3_566 ?
C8 N2 C9 113.3(7) . . ?
C5 N3 Zn1 125.1(5) . 6_655 ?
C5 N3 C6 104.4(6) . . ?
C6 N3 Zn1 129.9(5) . 6_655 ?
C5 N4 Zn1 126.1(5) . . ?
C5 N4 C9 106.4(6) . . ?
C9 N4 Zn1 127.5(5) . . ?
N3 C5 H5 123.0 . . ?
N4 C5 N3 113.9(7) . . ?
N4 C5 H5 123.0 . . ?
N3 C6 C9 108.0(6) . . ?
C7 C6 N3 135.0(6) . . ?
C7 C6 C9 116.9(6) . . ?
N1 C7 C6 118.9(6) . . ?
N1 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
N1 C8 H8 116.5 . . ?
N2 C8 N1 127.0(8) . . ?
N2 C8 H8 116.5 . . ?
N2 C9 N4 128.3(6) . . ?
N2 C9 C6 124.4(6) . . ?
N4 C9 C6 107.3(6) . . ?
C3 O3 Zn1 99.7(8) . . ?
O3 C3 C4 113.3(8) . . ?
O4 C3 O3 129.1(12) . . ?
O4 C3 C4 113.4(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 O1 Zn1 89.1(16) . . ?
O1 C1 O2 128.8(3) . . ?
O1 C1 C2 115.1(6) . . ?
O2 C1 C2 115.1(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 N1 C7 C6 169.8(6) 3_566 . . . ?
Zn1 N1 C8 N2 -168.8(7) 3_566 . . . ?
Zn1 N3 C5 N4 -170.6(5) 6_655 . . . ?
Zn1 N3 C6 C7 -14.0(13) 6_655 . . . ?
Zn1 N3 C6 C9 170.5(5) 6_655 . . . ?
Zn1 N4 C5 N3 179.4(5) . . . . ?
Zn1 N4 C9 N2 0.2(11) . . . . ?
Zn1 N4 C9 C6 -179.6(4) . . . . ?
Zn1 O3 C3 O4 22(4) . . . . ?
Zn1 O3 C3 C4 177.7(19) . . . . ?
Zn1 O1 C1 O2 34(5) . . . . ?
Zn1 O1 C1 C2 -158(3) . . . . ?
N3 C6 C7 N1 -177.9(8) . . . . ?
N3 C6 C9 N2 179.8(7) . . . . ?
N3 C6 C9 N4 -0.3(8) . . . . ?
C5 N3 C6 C7 175.2(9) . . . . ?
C5 N3 C6 C9 -0.2(8) . . . . ?
C5 N4 C9 N2 -179.4(7) . . . . ?
C5 N4 C9 C6 0.8(8) . . . . ?
C6 N3 C5 N4 0.8(8) . . . . ?
C7 N1 C8 N2 -1.1(13) . . . . ?
C7 C6 C9 N2 3.4(11) . . . . ?
C7 C6 C9 N4 -176.7(6) . . . . ?
C8 N1 C7 C6 1.7(12) . . . . ?
C8 N2 C9 N4 177.6(7) . . . . ?
C8 N2 C9 C6 -2.6(11) . . . . ?
C9 N2 C8 N1 1.4(12) . . . . ?
C9 N4 C5 N3 -1.0(8) . . . . ?
C9 C6 C7 N1 -2.8(11) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.022 228 62 ' '
2 0.500 0.500 -0.008 228 62 ' '
3 0.000 0.500 0.250 11 2 ' '
4 0.500 0.000 0.750 11 2 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96625
2 0.03375

