# Supplementary Information (SI) for ChemComm.
# 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_UPC-115
_database_code_depnum_ccdc_archive 'CCDC 2526912'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2026-01-29 deposited with the CCDC.	2026-06-24 downloaded from the CCDC.
;
_audit_creation_date             2026-01-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;

# start Validation Reply Form
_vrf_PLAT430_UPC-115             
;
PROBLEM:  Short Inter D...A Contact O3 ..O4 . 2.80 Ang.
RESPONSE: There are no hydrogen bonds between neighboring carboxyl groups.
;
# end Validation Reply Form

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C9 H4 Cu N4 O4'
_chemical_formula_sum            'C9 H4 Cu N4 O4'
_chemical_formula_weight         295.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
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'
Cu Cu 0.3201 1.2651 '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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.2696(8)
_cell_length_b                   15.3153(5)
_cell_length_c                   16.7734(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.967(8)
_cell_angle_gamma                90
_cell_volume                     3496.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      70.1960
_cell_measurement_theta_min      4.3400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10383
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  69.00   1.00    2.52    --    0.00  57.00-180.00   91
  2  ω     58.00 116.00   1.00    7.50    --   54.00  57.00-150.00   58
  3  ω    -17.00  81.00   1.00    7.50    --   54.00 -77.00   0.00   98
  4  ω     85.00 178.00   1.00   10.00    --  108.00  50.00   0.00   93
  5  ω     46.00  99.00   1.00   10.00    --  108.00-111.00-180.00   53
  6  ω     64.00  91.00   1.00   10.00    --  108.00-111.00 -30.00   27
  7  ω     41.00 115.00   1.00   10.00    --  108.00 -25.00   0.00   74
  8  ω     31.00  61.00   1.00    2.52    --    0.00  57.00-120.00   30
  9  ω    -41.00  17.00   1.00    2.52    --    0.00 -57.00  30.00   58
 10  ω     88.00 113.00   1.00    7.50    --   54.00  57.00 150.00   25
 11  ω     29.00 113.00   1.00    7.50    --   54.00  38.00  90.00   84
 12  ω      7.00  94.00   1.00    7.50    --   54.00 -99.00-180.00   87
 13  ω     41.00 120.00   1.00    7.50    --   54.00  57.00 120.00   79
 14  ω     39.00  65.00   1.00    7.50    --   54.00-125.00-180.00   26
 15  ω     -4.00  73.00   1.00    7.50    --   54.00 -57.00-120.00   77
 16  ω     83.00 165.00   1.00   10.00    --  108.00  43.00 -73.09   82
 17  ω     51.00  76.00   1.00   10.00    --  108.00 -63.00  30.00   25
 18  ω     57.00 111.00   1.00   10.00    --  108.00 -50.00-150.00   54
 19  ω     93.00 122.00   1.00   10.00    --  108.00 -63.00  30.00   29
 20  ω     93.00 119.00   1.00   10.00    --  108.00  50.00 -30.00   26
 21  ω    136.00 174.00   1.00   10.00    --  108.00  50.00 -30.00   38
 22  ω     86.00 146.00   1.00   10.00    --  108.00 -91.00 -60.00   60
 23  ω     86.00 152.00   1.00   10.00    --  108.00  63.00  30.00   66
 24  ω     47.00  99.00   1.00   10.00    --  108.00 -63.00 -60.00   52
 25  ω     36.00 111.00   1.00   10.00    --  108.00-111.00 -90.00   75
 26  ω     85.00 130.00   1.00   10.00    --  108.00  63.00 150.00   45
 27  ω    146.00 159.00   1.00   10.00    --  108.00  63.00 150.00   13
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0914809500
_diffrn_orient_matrix_UB_12      -0.0216098500
_diffrn_orient_matrix_UB_13      -0.0125912000
_diffrn_orient_matrix_UB_21      0.0373444500
_diffrn_orient_matrix_UB_22      0.0942232500
_diffrn_orient_matrix_UB_23      0.0262610000
_diffrn_orient_matrix_UB_31      0.0553328000
_diffrn_orient_matrix_UB_32      -0.0277628000
_diffrn_orient_matrix_UB_33      0.0988692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2899
_reflns_number_total             3204
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.135
_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     163
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1114P)²+20.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2023
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C3(H3), C6(H6)
;
_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
Cu1 Cu 0.54477(4) 0.72389(3) 0.33883(4) 0.0351(3) Uani 1 1 d . . . . .
O2 O 0.3656(2) 0.64046(19) 0.1735(2) 0.0344(7) Uani 1 1 d . . . . .
O3 O 0.1203(2) 0.31957(19) 0.3218(2) 0.0327(7) Uani 1 1 d . . . . .
O1 O 0.4533(2) 0.6265(2) 0.3226(2) 0.0362(7) Uani 1 1 d . . . . .
O4 O 0.0597(2) 0.3056(2) 0.1731(2) 0.0353(7) Uani 1 1 d . . . . .
N1 N 0.3837(3) 0.2865(3) 0.5181(3) 0.0378(9) Uani 1 1 d . . . . .
N4 N 0.3224(3) 0.3501(2) 0.3888(3) 0.0400(9) Uani 1 1 d . . . . .
C1 C 0.3837(3) 0.6065(3) 0.2475(3) 0.0321(9) Uani 1 1 d . . . . .
C2 C 0.3153(3) 0.5355(3) 0.2460(3) 0.0382(10) Uani 1 1 d . . . . .
N2 N 0.3639(3) 0.2287(3) 0.4544(3) 0.0505(12) Uani 1 1 d . . . . .
C9 C 0.3272(4) 0.2633(3) 0.3765(4) 0.0414(11) Uani 1 1 d . . . . .
H9 H 0.307797 0.234582 0.322263 0.050 Uiso 1 1 calc R U . . .
C8 C 0.1172(3) 0.3361(3) 0.2471(3) 0.0336(10) Uani 1 1 d . . . . .
C5 C 0.1900(3) 0.4034(3) 0.2460(3) 0.0360(10) Uani 1 1 d . . . . .
C4 C 0.2860(4) 0.4113(3) 0.3159(4) 0.0441(11) Uani 1 1 d . . . . .
C7 C 0.2271(4) 0.5236(4) 0.1736(4) 0.0577(16) Uani 1 1 d . . . . .
H7 H 0.208879 0.559589 0.123919 0.069 Uiso 1 1 calc R U . . .
C3 C 0.3488(4) 0.4752(3) 0.3172(4) 0.0475(12) Uani 1 1 d . . . . .
H3 H 0.412171 0.478904 0.363832 0.057 Uiso 1 1 calc R U . . .
C6 C 0.1630(4) 0.4575(4) 0.1727(4) 0.0566(15) Uani 1 1 d . . . . .
H6 H 0.102511 0.450108 0.122912 0.068 Uiso 1 1 calc R U . . .
N3 N 0.3572(4) 0.3641(3) 0.4765(4) 0.0601(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.6559(12) 2_655 ?
Cu1 O2 1.951(3) 2_655 ?
Cu1 O3 1.963(3) 3 ?
Cu1 O1 1.977(3) . ?
Cu1 O4 1.965(3) 4 ?
Cu1 N1 2.145(4) 5_666 ?
O2 C1 1.255(6) . ?
O3 C8 1.258(6) . ?
O1 C1 1.263(5) . ?
O4 C8 1.242(6) . ?
N1 N2 1.314(6) . ?
N1 N3 1.344(6) . ?
N4 C9 1.352(6) . ?
N4 C4 1.438(6) . ?
N4 N3 1.335(7) . ?
C1 C2 1.501(6) . ?
C2 C7 1.356(7) . ?
C2 C3 1.409(7) . ?
N2 C9 1.280(7) . ?
C9 H9 0.9300 . ?
C8 C5 1.522(5) . ?
C5 C4 1.407(7) . ?
C5 C6 1.381(7) . ?
C4 C3 1.364(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.403(7) . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?

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
O2 Cu1 Cu1 84.85(10) 2_655 2_655 ?
O2 Cu1 O3 89.25(14) 2_655 3 ?
O2 Cu1 O1 88.70(14) 2_655 . ?
O2 Cu1 O4 169.31(14) 2_655 4 ?
O2 Cu1 N1 92.52(15) 2_655 5_666 ?
O3 Cu1 Cu1 82.78(9) 3 2_655 ?
O3 Cu1 O1 165.50(14) 3 . ?
O3 Cu1 O4 90.75(13) 3 4 ?
O3 Cu1 N1 100.57(14) 3 5_666 ?
O1 Cu1 Cu1 82.74(10) . 2_655 ?
O1 Cu1 N1 93.86(14) . 5_666 ?
O4 Cu1 Cu1 84.55(10) 4 2_655 ?
O4 Cu1 O1 88.63(14) 4 . ?
O4 Cu1 N1 97.99(15) 4 5_666 ?
N1 Cu1 Cu1 175.73(10) 5_666 2_655 ?
C1 O2 Cu1 121.7(3) . 2_655 ?
C8 O3 Cu1 122.4(3) . 3_445 ?
C1 O1 Cu1 122.8(3) . . ?
C8 O4 Cu1 120.9(3) . 4_545 ?
N2 N1 Cu1 132.3(3) . 5_666 ?
N2 N1 N3 105.6(4) . . ?
N3 N1 Cu1 121.8(3) . 5_666 ?
C9 N4 C4 122.5(4) . . ?
N3 N4 C9 107.7(4) . . ?
N3 N4 C4 129.8(4) . . ?
O2 C1 O1 126.5(4) . . ?
O2 C1 C2 116.4(4) . . ?
O1 C1 C2 117.1(4) . . ?
C7 C2 C1 120.8(4) . . ?
C7 C2 C3 120.2(4) . . ?
C3 C2 C1 118.6(4) . . ?
C9 N2 N1 112.5(4) . . ?
N4 C9 H9 126.8 . . ?
N2 C9 N4 106.3(4) . . ?
N2 C9 H9 126.8 . . ?
O3 C8 C5 116.8(4) . . ?
O4 C8 O3 127.6(4) . . ?
O4 C8 C5 115.5(4) . . ?
C4 C5 C8 122.6(4) . . ?
C6 C5 C8 119.5(4) . . ?
C6 C5 C4 117.8(4) . . ?
C5 C4 N4 120.5(4) . . ?
C3 C4 N4 117.2(4) . . ?
C3 C4 C5 122.4(5) . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.7(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.3(4) . . ?
C4 C3 H3 120.9 . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
N4 N3 N1 107.9(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
Cu1 O2 C1 O1 7.4(6) 2_655 . . . ?
Cu1 O2 C1 C2 -172.8(3) 2_655 . . . ?
Cu1 O3 C8 O4 10.6(6) 3_445 . . . ?
Cu1 O3 C8 C5 -171.6(3) 3_445 . . . ?
Cu1 O1 C1 O2 4.2(6) . . . . ?
Cu1 O1 C1 C2 -175.5(3) . . . . ?
Cu1 O4 C8 O3 2.0(6) 4_545 . . . ?
Cu1 O4 C8 C5 -175.9(3) 4_545 . . . ?
Cu1 N1 N2 C9 -174.3(4) 5_666 . . . ?
Cu1 N1 N3 N4 174.9(3) 5_666 . . . ?
O2 C1 C2 C7 -15.2(7) . . . . ?
O2 C1 C2 C3 157.9(5) . . . . ?
O3 C8 C5 C4 35.9(7) . . . . ?
O3 C8 C5 C6 -146.3(5) . . . . ?
O1 C1 C2 C7 164.6(5) . . . . ?
O1 C1 C2 C3 -22.3(7) . . . . ?
O4 C8 C5 C4 -146.0(5) . . . . ?
O4 C8 C5 C6 31.8(7) . . . . ?
N1 N2 C9 N4 0.2(7) . . . . ?
N4 C4 C3 C2 179.4(5) . . . . ?
C1 C2 C7 C6 -179.5(5) . . . . ?
C1 C2 C3 C4 179.4(5) . . . . ?
C2 C7 C6 C5 -0.5(10) . . . . ?
N2 N1 N3 N4 -0.1(6) . . . . ?
C9 N4 C4 C5 58.8(7) . . . . ?
C9 N4 C4 C3 -120.0(6) . . . . ?
C9 N4 N3 N1 0.2(6) . . . . ?
C8 C5 C4 N4 5.3(8) . . . . ?
C8 C5 C4 C3 -175.8(5) . . . . ?
C8 C5 C6 C7 175.8(5) . . . . ?
C5 C4 C3 C2 0.5(9) . . . . ?
C4 N4 C9 N2 179.1(5) . . . . ?
C4 N4 N3 N1 -179.1(5) . . . . ?
C4 C5 C6 C7 -6.3(9) . . . . ?
C7 C2 C3 C4 -7.5(9) . . . . ?
C3 C2 C7 C6 7.6(10) . . . . ?
C6 C5 C4 N4 -172.5(5) . . . . ?
C6 C5 C4 C3 6.3(8) . . . . ?
N3 N1 N2 C9 0.0(6) . . . . ?
N3 N4 C9 N2 -0.2(6) . . . . ?
N3 N4 C4 C5 -122.0(6) . . . . ?
N3 N4 C4 C3 59.1(8) . . . . ?

_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 -0.277 -0.838 -0.709 1850.8 404.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.619
_oxdiff_exptl_absorpt_empirical_full_min 0.541
