# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2393759'
loop_
_audit_author_name
_audit_author_address
'YongZhi Li'
;China University of Mining  Technology
China
;
_audit_update_record             
;
2024-10-25 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_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         'C24 H14 N12 O8 Zn'
_chemical_formula_sum            'C24 H14 N12 O8 Zn'
_chemical_formula_weight         663.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   7.2862(13)
_cell_length_b                   20.206(3)
_cell_length_c                   24.765(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3646.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0688 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15999
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.016
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1841
_reflns_number_total             3280
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.443
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      0.989
_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)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-H2
 0.9 with sigma of 0.02
3. Rigid bond restraints
 O3, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Zn1, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O4 \\sim C12 \\sim O3: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C18(H18), C9(H9), C14(H14), C10(H10), C11(H11), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_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 0.000000 0.500000 0.500000 0.0226(2) Uani 1 2 d S U P . .
O3 O 0.1650(4) 0.58393(11) 0.49906(11) 0.0218(6) Uani 1 1 d . U . . .
O4 O 0.0589(5) 0.63925(14) 0.42761(13) 0.0378(9) Uani 1 1 d . U . . .
N4 N 0.2375(5) 0.44543(14) 0.51910(13) 0.0213(8) Uani 1 1 d . . . . .
N6 N 0.4339(5) 0.36526(15) 0.52467(14) 0.0206(8) Uani 1 1 d . . . . .
N1 N 0.0805(6) 0.42175(17) 0.34536(14) 0.0290(9) Uani 1 1 d . . . . .
N2 N 0.2124(6) 0.46995(19) 0.34328(15) 0.0399(11) Uani 1 1 d . . . . .
C12 C 0.1564(6) 0.6335(2) 0.46820(18) 0.0235(10) Uani 1 1 d . U . . .
C16 C 0.3511(7) 0.4531(2) 0.5601(2) 0.0372(12) Uani 1 1 d . . . . .
H16 H 0.344244 0.489244 0.583254 0.045 Uiso 1 1 calc R U . . .
N5 N 0.4754(5) 0.40599(18) 0.56626(16) 0.0382(11) Uani 1 1 d . . . . .
C15 C 0.2930(6) 0.39009(18) 0.49734(18) 0.0274(10) Uani 1 1 d . . . . .
H15 H 0.241031 0.370718 0.466904 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4414(8) 0.250000 0.500000 0.0253(14) Uani 1 2 d S T P . .
H18 H 0.313714 0.250000 0.500000 0.030 Uiso 1 2 calc R U P . .
N3 N 0.0503(5) 0.47587(17) 0.41968(13) 0.0218(8) Uani 1 1 d . . . . .
C13 C 0.2722(6) 0.69292(18) 0.48463(17) 0.0224(10) Uani 1 1 d . . . . .
C9 C 0.0710(10) 0.4149(3) 0.250000 0.0337(17) Uani 1 2 d S T P . .
H9 H 0.093538 0.460183 0.250000 0.040 Uiso 1 2 calc R U P . .
O1 O 0.1007(6) 0.29094(17) 0.39298(15) 0.0650(12) Uani 1 1 d . . . . .
C14 C 0.1823(8) 0.750000 0.500000 0.0244(14) Uani 1 2 d S T P . .
H14 H 0.054626 0.750001 0.499998 0.029 Uiso 1 2 calc R U P . .
C17 C 0.5377(5) 0.30653(18) 0.51332(17) 0.0219(11) Uani 1 1 d . . . . .
C8 C 0.0545(6) 0.3817(2) 0.29779(17) 0.0279(11) Uani 1 1 d . . . . .
C10 C -0.0161(7) 0.4259(2) 0.39067(17) 0.0299(11) Uani 1 1 d . . . . .
H10 H -0.113386 0.398675 0.400450 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0201(8) 0.2741(3) 0.3518(2) 0.0447(14) Uani 1 1 d . . . . .
C11 C 0.1868(7) 0.4994(2) 0.38913(17) 0.0344(11) Uani 1 1 d . . . . .
H11 H 0.259191 0.534823 0.400160 0.041 Uiso 1 1 calc R U . . .
O2 O -0.0658(7) 0.2176(2) 0.34779(17) 0.0710(14) Uani 1 1 d D . . . .
C7 C -0.0048(10) 0.2820(3) 0.250000 0.0345(16) Uani 1 2 d S T P . .
H7 H -0.034927 0.237300 0.249999 0.041 Uiso 1 2 calc R U P . .
C6 C 0.0162(7) 0.3133(2) 0.29951(18) 0.0317(11) Uani 1 1 d . . . . .
H2 H -0.068(8) 0.195(2) 0.3809(13) 0.07(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.079(2) . ?
Zn1 O3 2.079(2) 5_566 ?
Zn1 N4 2.106(3) . ?
Zn1 N4 2.106(3) 5_566 ?
Zn1 N3 2.081(3) 5_566 ?
Zn1 N3 2.081(3) . ?
O3 C12 1.261(5) . ?
O4 C12 1.236(5) . ?
N4 C16 1.320(5) . ?
N4 C15 1.306(5) . ?
N6 N5 1.353(5) . ?
N6 C15 1.328(5) . ?
N6 C17 1.435(5) . ?
N1 N2 1.369(5) . ?
N1 C8 1.442(5) . ?
N1 C10 1.327(5) . ?
N2 C11 1.295(5) . ?
C12 C13 1.523(5) . ?
C16 H16 0.9300 . ?
C16 N5 1.322(6) . ?
C15 H15 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.381(5) 4_556 ?
C18 C17 1.381(5) . ?
N3 C10 1.329(5) . ?
N3 C11 1.337(5) . ?
C13 C14 1.380(5) . ?
C13 C17 1.386(6) 5_666 ?
C9 H9 0.9300 . ?
C9 C8 1.366(5) 6_556 ?
C9 C8 1.366(5) . ?
O1 C5 1.224(6) . ?
C14 H14 0.9300 . ?
C8 C6 1.411(6) . ?
C10 H10 0.9300 . ?
C5 O2 1.305(6) . ?
C5 C6 1.519(6) . ?
C11 H11 0.9300 . ?
O2 H2 0.94(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.388(5) . ?
C7 C6 1.388(5) 6_556 ?

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 O3 180.0 . 5_566 ?
O3 Zn1 N4 87.37(11) 5_566 5_566 ?
O3 Zn1 N4 92.62(11) 5_566 . ?
O3 Zn1 N4 92.63(11) . 5_566 ?
O3 Zn1 N4 87.38(11) . . ?
O3 Zn1 N3 94.51(12) . . ?
O3 Zn1 N3 94.51(12) 5_566 5_566 ?
O3 Zn1 N3 85.49(12) . 5_566 ?
O3 Zn1 N3 85.49(12) 5_566 . ?
N4 Zn1 N4 180.0 . 5_566 ?
N3 Zn1 N4 93.02(13) 5_566 . ?
N3 Zn1 N4 86.98(13) . . ?
N3 Zn1 N4 86.98(13) 5_566 5_566 ?
N3 Zn1 N4 93.02(13) . 5_566 ?
N3 Zn1 N3 180.0 . 5_566 ?
C12 O3 Zn1 128.7(3) . . ?
C16 N4 Zn1 128.9(3) . . ?
C15 N4 Zn1 127.6(3) . . ?
C15 N4 C16 102.9(4) . . ?
N5 N6 C17 122.3(3) . . ?
C15 N6 N5 109.3(3) . . ?
C15 N6 C17 128.3(3) . . ?
N2 N1 C8 117.4(4) . . ?
C10 N1 N2 111.0(4) . . ?
C10 N1 C8 131.1(4) . . ?
C11 N2 N1 101.1(4) . . ?
O3 C12 C13 115.9(4) . . ?
O4 C12 O3 126.6(4) . . ?
O4 C12 C13 117.4(4) . . ?
N4 C16 H16 122.1 . . ?
N4 C16 N5 115.7(4) . . ?
N5 C16 H16 122.1 . . ?
C16 N5 N6 101.4(4) . . ?
N4 C15 N6 110.6(4) . . ?
N4 C15 H15 124.7 . . ?
N6 C15 H15 124.7 . . ?
C17 C18 H18 120.6 4_556 . ?
C17 C18 H18 120.6 . . ?
C17 C18 C17 118.9(5) . 4_556 ?
C10 N3 Zn1 129.1(3) . . ?
C10 N3 C11 103.6(4) . . ?
C11 N3 Zn1 126.1(3) . . ?
C14 C13 C12 118.0(4) . . ?
C14 C13 C17 117.2(4) . 5_666 ?
C17 C13 C12 124.7(4) 5_666 . ?
C8 C9 H9 119.9 6_556 . ?
C8 C9 H9 119.9 . . ?
C8 C9 C8 120.1(6) . 6_556 ?
C13 C14 C13 123.3(6) . 4_566 ?
C13 C14 H14 118.4 . . ?
C13 C14 H14 118.4 4_566 . ?
C18 C17 N6 117.6(4) . . ?
C18 C17 C13 121.6(4) . 5_666 ?
C13 C17 N6 120.8(4) 5_666 . ?
C9 C8 N1 114.9(4) . . ?
C9 C8 C6 121.7(4) . . ?
C6 C8 N1 123.5(4) . . ?
N1 C10 N3 108.2(4) . . ?
N1 C10 H10 125.9 . . ?
N3 C10 H10 125.9 . . ?
O1 C5 O2 122.5(5) . . ?
O1 C5 C6 125.1(5) . . ?
O2 C5 C6 112.4(5) . . ?
N2 C11 N3 116.1(4) . . ?
N2 C11 H11 122.0 . . ?
N3 C11 H11 122.0 . . ?
C5 O2 H2 111(3) . . ?
C6 C7 H7 117.9 . . ?
C6 C7 H7 117.9 6_556 . ?
C6 C7 C6 124.2(6) 6_556 . ?
C8 C6 C5 122.2(4) . . ?
C7 C6 C8 116.2(4) . . ?
C7 C6 C5 121.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C12 O4 -8.6(6) . . . . ?
Zn1 O3 C12 C13 168.4(3) . . . . ?
Zn1 N4 C16 N5 171.1(3) . . . . ?
Zn1 N4 C15 N6 -171.1(3) . . . . ?
Zn1 N3 C10 N1 -167.4(3) . . . . ?
Zn1 N3 C11 N2 168.8(3) . . . . ?
O3 C12 C13 C14 -113.4(4) . . . . ?
O3 C12 C13 C17 64.8(6) . . . 5_666 ?
O4 C12 C13 C14 64.0(5) . . . . ?
O4 C12 C13 C17 -117.8(5) . . . 5_666 ?
N4 C16 N5 N6 0.0(6) . . . . ?
N1 N2 C11 N3 -1.3(5) . . . . ?
N1 C8 C6 C5 -7.1(7) . . . . ?
N1 C8 C6 C7 -180.0(5) . . . . ?
N2 N1 C8 C9 -37.6(6) . . . . ?
N2 N1 C8 C6 141.9(5) . . . . ?
N2 N1 C10 N3 -0.8(5) . . . . ?
C12 C13 C14 C13 -179.6(4) . . . 4_566 ?
C16 N4 C15 N6 0.5(5) . . . . ?
N5 N6 C15 N4 -0.5(5) . . . . ?
N5 N6 C17 C18 137.4(4) . . . . ?
N5 N6 C17 C13 -43.0(6) . . . 5_666 ?
C15 N4 C16 N5 -0.3(6) . . . . ?
C15 N6 N5 C16 0.3(5) . . . . ?
C15 N6 C17 C18 -45.3(6) . . . . ?
C15 N6 C17 C13 134.3(5) . . . 5_666 ?
C9 C8 C6 C5 172.5(5) . . . . ?
C9 C8 C6 C7 -0.4(8) . . . . ?
O1 C5 C6 C8 -20.7(9) . . . . ?
O1 C5 C6 C7 151.8(6) . . . . ?
C17 N6 N5 C16 178.0(4) . . . . ?
C17 N6 C15 N4 -178.1(4) . . . . ?
C17 C18 C17 N6 177.3(4) 4_556 . . . ?
C17 C18 C17 C13 -2.2(3) 4_556 . . 5_666 ?
C17 C13 C14 C13 2.1(3) 5_666 . . 4_566 ?
C8 N1 N2 C11 174.2(4) . . . . ?
C8 N1 C10 N3 -172.5(4) . . . . ?
C8 C9 C8 N1 178.1(4) 6_556 . . . ?
C8 C9 C8 C6 -1.5(10) 6_556 . . . ?
C10 N1 N2 C11 1.2(5) . . . . ?
C10 N1 C8 C9 133.6(6) . . . . ?
C10 N1 C8 C6 -46.8(7) . . . . ?
C10 N3 C11 N2 0.9(5) . . . . ?
C11 N3 C10 N1 0.0(5) . . . . ?
O2 C5 C6 C8 162.4(5) . . . . ?
O2 C5 C6 C7 -25.1(8) . . . . ?
C6 C7 C6 C8 2.5(11) 6_556 . . . ?
C6 C7 C6 C5 -170.5(5) 6_556 . . . ?

_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 0.172 0.042 0.250 703 178 ' '
2 0.199 0.417 0.750 703 179 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
