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

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

data_cu_20260402lsh_cu_0ma_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2544395'
loop_
_audit_author_name
_audit_author_address
'Shenghan Lin'
;Zhejiang University
China
;
_audit_update_record             
;
2026-04-07 deposited with the CCDC.	2026-04-22 downloaded from the CCDC.
;
_audit_creation_date             2026-04-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C128 H80 Cu8 N8 O40)'
_chemical_formula_sum            'C16 H10 Cu N O5'
_chemical_formula_weight         359.79
_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'
Cu Cu -1.9646 0.5888 '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'

_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           74
_space_group_name_H-M_alt        'I m m a'
_space_group_name_Hall           '-I 2b 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   22.202(6)
_cell_length_b                   29.395(6)
_cell_length_c                   10.878(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7099(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9259
_cell_measurement_temperature    241(2)
_cell_measurement_theta_max      67.763
_cell_measurement_theta_min      3.982
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1424 before and 0.0917 after correction. The Ratio of minimum to maximum transmission is 0.6912. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.492
_diffrn_reflns_theta_min         3.982
_diffrn_ambient_temperature      241.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2361
_reflns_number_total             3425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.125
_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)+(0.1677P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2556
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cu01) \\sim Ueq, Uanis(O002) \\sim Ueq, Uanis(O003) \\sim Ueq,
Uanis(O004) \\sim Ueq, Uanis(N005) \\sim Ueq, Uanis(C006) \\sim Ueq,
Uanis(C007) \\sim Ueq, Uanis(C008) \\sim Ueq, Uanis(C009) \\sim Ueq,
Uanis(C00A) \\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(C00C) \\sim Ueq,
Uanis(C00D) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cu01) \\sim Ueq, Uanis(O002) \\sim Ueq, Uanis(O003) \\sim Ueq,
Uanis(O004) \\sim Ueq, Uanis(N005) \\sim Ueq, Uanis(C006) \\sim Ueq,
Uanis(C007) \\sim Ueq, Uanis(C008) \\sim Ueq, Uanis(C009) \\sim Ueq,
Uanis(C00A) \\sim Ueq, Uanis(C00B) \\sim Ueq, Uanis(C00C) \\sim Ueq,
Uanis(C00D) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: N005(0.25) C006(0.5) C007(0.5) C009(0.5) C00A(0.5) H00C(0.5)
 C00B(0.5) H00D(0.5) C00C(0.5) H00E(0.5) C00D(0.5) H00F(0.5) N2(0.25) C8(0.5)
 C10(0.5) H10(0.5) C11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C15(0.5)
 H15(0.5) C16(0.5)
4.a Riding coordinates:
 O004(H00A,H00B)
4.b Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00B(H00D), C00C(H00E), C00D(H00F), C10(H10), C12(H12), C13(H13),
 C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu01 Cu 0.500000 0.48423(2) 0.38706(7) 0.0549(3) Uani 1 2 d S TU P . .
O002 O 0.43860(12) 0.44211(9) 0.4505(3) 0.0735(8) Uani 1 1 d . U . . .
O003 O 0.43829(13) 0.46933(10) 0.6418(3) 0.0722(8) Uani 1 1 d . U . . .
O004 O 0.500000 0.45566(18) 0.2091(5) 0.1009(15) Uani 1 2 d S TU P . .
H00A H 0.500000 0.427321 0.189474 0.151 Uiso 1 2 d RS T P . .
H00B H 0.500000 0.469791 0.139864 0.151 Uiso 1 2 d RS T P . .
N005 N 0.2958(5) 0.250000 0.6522(9) 0.043(3) Uani 0.5 2 d S TU P A 1
C006 C 0.3783(6) 0.4038(5) 0.5751(10) 0.051(3) Uani 0.5 1 d . U . A 1
C007 C 0.2728(5) 0.2894(4) 0.6911(9) 0.047(2) Uani 0.5 1 d . U . A 1
C008 C 0.42183(15) 0.44143(13) 0.5597(5) 0.0635(10) Uani 1 1 d . U . . .
C009 C 0.3060(5) 0.3303(4) 0.6480(9) 0.043(2) Uani 0.5 1 d . U . A 1
C00A C 0.3551(7) 0.4026(4) 0.6906(11) 0.061(3) Uani 0.5 1 d . U . A 1
H00C H 0.363751 0.426575 0.744996 0.073 Uiso 0.5 1 calc R . . A 1
C00B C 0.3611(5) 0.3706(5) 0.4979(11) 0.055(3) Uani 0.5 1 d . U . A 1
H00D H 0.375222 0.371317 0.416465 0.066 Uiso 0.5 1 calc R . . A 1
C00C C 0.3180(6) 0.3663(5) 0.7316(11) 0.060(3) Uani 0.5 1 d . U . A 1
H00E H 0.301876 0.366032 0.811538 0.072 Uiso 0.5 1 calc R . . A 1
C00D C 0.3238(5) 0.3355(4) 0.5326(11) 0.061(3) Uani 0.5 1 d . U . A 1
H00F H 0.310469 0.314741 0.472834 0.073 Uiso 0.5 1 calc R . . A 1
N2 N 0.3034(5) 0.250000 0.6970(10) 0.045(3) Uani 0.5 2 d S TU P A 2
C8 C 0.3817(5) 0.4048(4) 0.6155(10) 0.040(2) Uani 0.5 1 d . U . A 2
C10 C 0.3355(5) 0.3324(4) 0.5713(11) 0.051(2) Uani 0.5 1 d . U . A 2
H10 H 0.327520 0.308873 0.515161 0.061 Uiso 0.5 1 calc R . . A 2
C11 C 0.2790(5) 0.2893(4) 0.7334(9) 0.041(2) Uani 0.5 1 d . U . A 2
C12 C 0.3606(5) 0.4010(4) 0.7345(9) 0.048(2) Uani 0.5 1 d . U . A 2
H12 H 0.369801 0.423907 0.791847 0.058 Uiso 0.5 1 calc R . . A 2
C13 C 0.3270(5) 0.3652(4) 0.7702(10) 0.051(2) Uani 0.5 1 d . U . A 2
H13 H 0.313244 0.364177 0.851900 0.061 Uiso 0.5 1 calc R . . A 2
C15 C 0.3702(6) 0.3695(6) 0.5367(11) 0.064(3) Uani 0.5 1 d . U . A 2
H15 H 0.386279 0.370502 0.456822 0.077 Uiso 0.5 1 calc R . . A 2
C16 C 0.3122(5) 0.3306(4) 0.6938(9) 0.041(2) Uani 0.5 1 d . U . 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
Cu01 Cu01 2.6263(17) 9_666 ?
Cu01 O002 1.967(3) 12_655 ?
Cu01 O002 1.967(3) . ?
Cu01 O003 1.959(3) 4_566 ?
Cu01 O003 1.959(3) 9_666 ?
Cu01 O004 2.110(5) . ?
O002 C008 1.245(5) . ?
O003 C008 1.267(5) . ?
N005 C007 1.334(13) 11_565 ?
N005 C007 1.334(13) . ?
C006 C008 1.478(15) . ?
C006 C00A 1.359(17) . ?
C006 C00B 1.343(18) . ?
C007 C007 1.63(2) 7_546 ?
C007 C009 1.488(17) . ?
C008 C8 1.522(12) . ?
C009 C00C 1.419(17) . ?
C009 C00D 1.325(15) . ?
C00A C00C 1.421(19) . ?
C00B C00D 1.375(17) . ?
N2 C11 1.335(13) . ?
N2 C11 1.335(13) 11_565 ?
C8 C12 1.382(15) . ?
C8 C15 1.370(19) . ?
C10 C15 1.387(18) . ?
C10 C16 1.431(14) . ?
C11 C11 1.34(2) 7_546 ?
C11 C16 1.485(16) . ?
C12 C13 1.347(16) . ?
C13 C16 1.354(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Cu01 Cu01 83.90(10) 12_655 9_666 ?
O002 Cu01 Cu01 83.90(10) . 9_666 ?
O002 Cu01 O002 87.76(17) . 12_655 ?
O002 Cu01 O004 94.11(15) . . ?
O002 Cu01 O004 94.11(14) 12_655 . ?
O003 Cu01 Cu01 84.50(10) 9_666 9_666 ?
O003 Cu01 Cu01 84.50(10) 4_566 9_666 ?
O003 Cu01 O002 168.39(13) 9_666 . ?
O003 Cu01 O002 168.39(13) 4_566 12_655 ?
O003 Cu01 O002 90.59(13) 4_566 . ?
O003 Cu01 O002 90.59(13) 9_666 12_655 ?
O003 Cu01 O003 88.73(18) 9_666 4_566 ?
O003 Cu01 O004 97.47(14) 9_666 . ?
O003 Cu01 O004 97.47(14) 4_566 . ?
O004 Cu01 Cu01 177.23(15) . 9_666 ?
C008 O002 Cu01 123.5(3) . . ?
C008 O003 Cu01 122.7(3) . 9_666 ?
C007 N005 C007 120.3(13) 11_565 . ?
C00A C006 C008 111.8(11) . . ?
C00B C006 C008 131.3(11) . . ?
C00B C006 C00A 116.8(13) . . ?
N005 C007 C007 119.1(6) . 7_546 ?
N005 C007 C009 114.3(10) . . ?
C009 C007 C007 123.7(6) . 7_546 ?
O002 C008 O003 125.2(4) . . ?
O002 C008 C006 108.4(6) . . ?
O002 C008 C8 124.5(6) . . ?
O003 C008 C006 126.4(6) . . ?
O003 C008 C8 110.2(6) . . ?
C00C C009 C007 119.5(10) . . ?
C00D C009 C007 122.7(10) . . ?
C00D C009 C00C 117.7(11) . . ?
C006 C00A C00C 122.0(12) . . ?
C006 C00B C00D 123.0(12) . . ?
C009 C00C C00A 117.8(11) . . ?
C009 C00D C00B 121.8(11) . . ?
C11 N2 C11 119.7(13) . 11_565 ?
C12 C8 C008 129.0(10) . . ?
C15 C8 C008 113.3(10) . . ?
C15 C8 C12 117.5(11) . . ?
C15 C10 C16 118.9(11) . . ?
N2 C11 C16 114.9(10) . . ?
C11 C11 C16 123.7(6) 7_546 . ?
C13 C12 C8 121.5(11) . . ?
C12 C13 C16 123.0(11) . . ?
C8 C15 C10 122.0(11) . . ?
C10 C16 C11 118.7(9) . . ?
C13 C16 C10 117.1(10) . . ?
C13 C16 C11 123.8(9) . . ?

_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 -0.658 -0.435 -0.620 5059.4 1073.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
