# Supplementary Information (SI) for CrystEngComm.
# 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. 
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#######################################################################

data_C7FlcCu
_database_code_depnum_ccdc_archive 'CCDC 2492023'
loop_
_audit_author_name
_audit_author_address
'Dipayan Mondal'
;Indian Institute of Technology, Hyderabad
India
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 Cu N8 O12'
_chemical_formula_sum            'C34 H40 Cu N8 O12'
_chemical_formula_weight         816.28
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.423(2)
_cell_length_b                   9.815(2)
_cell_length_c                   11.557(2)
_cell_angle_alpha                101.688(7)
_cell_angle_beta                 101.380(7)
_cell_angle_gamma                92.361(8)
_cell_volume                     914.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             425
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9825
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             3839
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.069
_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)+(0.0574P)²+0.0547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1496
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00O(H00I,H00K)
1.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J)
1.c Idealised Me refined as rotating group:
 C00N(H00C,H00E,H00H), C00Q(H00L,H00M,H00N), C00R(H00O,H00P,H00Q), C1(H1A,H1B,
 H1C)
;
_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 0.000000 0.000000 0.000000 0.0402(3) Uani 1 2 d S . P . .
O002 O 0.1602(3) 0.1534(3) 0.0878(2) 0.0438(7) Uani 1 1 d . . . . .
O003 O 0.2051(4) 0.2604(3) -0.0565(2) 0.0591(9) Uani 1 1 d . . . . .
N004 N 0.7200(4) 0.6189(3) 0.3857(2) 0.0321(7) Uani 1 1 d . . . . .
O005 O 0.7510(4) 0.3113(3) 0.6571(2) 0.0576(9) Uani 1 1 d . . . . .
N006 N 0.9153(4) 0.6613(3) 0.5611(3) 0.0397(8) Uani 1 1 d . . . . .
O007 O 1.1120(4) 0.6890(3) 0.7304(2) 0.0568(8) Uani 1 1 d . . . . .
N008 N 0.9253(4) 0.5065(3) 0.6992(3) 0.0415(9) Uani 1 1 d . . . . .
N009 N 0.6096(4) 0.3708(3) 0.4387(3) 0.0345(8) Uani 1 1 d . . . . .
C00A C 0.5971(5) 0.5318(3) 0.3039(3) 0.0314(9) Uani 1 1 d . . . . .
C00B C 0.7273(5) 0.4526(4) 0.5112(3) 0.0318(9) Uani 1 1 d . . . . .
C00C C 0.5447(5) 0.4074(4) 0.3326(3) 0.0317(9) Uani 1 1 d . . . . .
O00D O -0.0207(5) 0.0662(4) -0.1503(3) 0.0952(17) Uani 1 1 d . . . . .
C00E C 0.7938(5) 0.5811(4) 0.4896(3) 0.0323(9) Uani 1 1 d . . . . .
C00F C 0.5243(5) 0.5633(4) 0.1938(3) 0.0381(10) Uani 1 1 d . . . . .
H00F H 0.555358 0.646543 0.174564 0.046 Uiso 1 1 calc R U . . .
C00G C 0.4220(5) 0.3162(4) 0.2499(3) 0.0352(9) Uani 1 1 d . . . . .
H00G H 0.386405 0.234475 0.269432 0.042 Uiso 1 1 calc R U . . .
C00H C 0.3541(5) 0.3455(4) 0.1411(3) 0.0315(9) Uani 1 1 d . . . . .
C00I C 0.7989(5) 0.4145(4) 0.6279(3) 0.0410(10) Uani 1 1 d . . . . .
C00J C 0.4063(5) 0.4700(4) 0.1141(3) 0.0374(10) Uani 1 1 d . . . . .
H00J H 0.360133 0.490513 0.040244 0.045 Uiso 1 1 calc R U . . .
C00K C 0.2283(5) 0.2456(4) 0.0487(3) 0.0376(10) Uani 1 1 d . . . . .
C00L C 0.7678(5) 0.7580(4) 0.3664(3) 0.0404(11) Uani 1 1 d . . . . .
H00A H 0.763723 0.751882 0.281049 0.049 Uiso 1 1 calc R U . . .
H00B H 0.878805 0.787078 0.409570 0.049 Uiso 1 1 calc R U . . .
C00M C 0.9888(5) 0.6235(4) 0.6647(4) 0.0433(10) Uani 1 1 d . . . . .
C00N C 0.9992(6) 0.4798(5) 0.8178(3) 0.0564(12) Uani 1 1 d . . . . .
H00C H 0.944535 0.397608 0.829861 0.085 Uiso 1 1 calc R U . . .
H00E H 0.989291 0.558200 0.880087 0.085 Uiso 1 1 calc R U . . .
H00H H 1.112045 0.466018 0.821110 0.085 Uiso 1 1 calc R U . . .
C00O C 0.6583(6) 0.8653(4) 0.4092(4) 0.0557(13) Uani 1 1 d . . . . .
H00I H 0.666565 0.874801 0.495437 0.067 Uiso 1 1 calc R U . . .
H00K H 0.546668 0.833996 0.369056 0.067 Uiso 1 1 calc R U . . .
C00Q C -0.1072(7) 0.0196(5) -0.2653(4) 0.0704(16) Uani 1 1 d . . . . .
H00L H -0.059728 -0.059567 -0.304256 0.106 Uiso 1 1 calc R U . . .
H00M H -0.105600 0.092620 -0.309245 0.106 Uiso 1 1 calc R U . . .
H00N H -0.217502 -0.007168 -0.263500 0.106 Uiso 1 1 calc R U . . .
C00R C 0.7019(8) 1.0061(5) 0.3839(5) 0.094(2) Uani 1 1 d . . . . .
H00O H 0.691231 0.997605 0.298419 0.141 Uiso 1 1 calc R U . . .
H00P H 0.811918 1.037992 0.424343 0.141 Uiso 1 1 calc R U . . .
H00Q H 0.629990 1.072068 0.412842 0.141 Uiso 1 1 calc R U . . .
O1 O 0.2122(6) -0.1289(5) -0.0548(4) 0.142(2) Uani 1 1 d . . . . .
H00D H 0.036(6) 0.134(5) -0.137(4) 0.064(15) Uiso 1 1 d . . . . .
C1 C 0.3434(10) -0.1563(8) 0.0092(7) 0.147(3) Uani 1 1 d . . . . .
H1A H 0.433793 -0.132187 -0.024092 0.220 Uiso 1 1 calc R U . . .
H1B H 0.338502 -0.254202 0.009294 0.220 Uiso 1 1 calc R U . . .
H1C H 0.356650 -0.103349 0.090456 0.220 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
Cu01 O002 1.947(2) 2 ?
Cu01 O002 1.947(2) . ?
Cu01 O00D 1.954(3) . ?
Cu01 O00D 1.954(3) 2 ?
Cu01 O1 2.346(5) . ?
Cu01 O1 2.346(5) 2 ?
O002 C00K 1.256(4) . ?
O003 C00K 1.231(4) . ?
N004 C00A 1.382(4) . ?
N004 C00E 1.368(4) . ?
N004 C00L 1.480(4) . ?
O005 C00I 1.209(4) . ?
N006 C00E 1.299(4) . ?
N006 C00M 1.364(5) . ?
O007 C00M 1.226(5) . ?
N008 C00I 1.378(5) . ?
N008 C00M 1.408(5) . ?
N008 C00N 1.470(5) . ?
N009 C00B 1.289(4) . ?
N009 C00C 1.365(4) . ?
C00A C00C 1.404(5) . ?
C00A C00F 1.399(5) . ?
C00B C00E 1.446(5) . ?
C00B C00I 1.492(5) . ?
C00C C00G 1.404(5) . ?
O00D C00Q 1.360(5) . ?
O00D H00D 0.78(5) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.377(5) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.366(5) . ?
C00H C00J 1.396(5) . ?
C00H C00K 1.506(5) . ?
C00J H00J 0.9300 . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00L C00O 1.501(6) . ?
C00N H00C 0.9600 . ?
C00N H00E 0.9600 . ?
C00N H00H 0.9600 . ?
C00O H00I 0.9700 . ?
C00O H00K 0.9700 . ?
C00O C00R 1.515(6) . ?
C00Q H00L 0.9600 . ?
C00Q H00M 0.9600 . ?
C00Q H00N 0.9600 . ?
C00R H00O 0.9600 . ?
C00R H00P 0.9600 . ?
C00R H00Q 0.9600 . ?
O1 C1 1.274(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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 O002 180.0 2 . ?
O002 Cu01 O00D 87.72(12) 2 . ?
O002 Cu01 O00D 92.28(12) 2 2 ?
O002 Cu01 O00D 92.28(12) . . ?
O002 Cu01 O00D 87.72(12) . 2 ?
O002 Cu01 O1 91.10(15) 2 . ?
O002 Cu01 O1 88.90(15) 2 2 ?
O002 Cu01 O1 88.90(15) . . ?
O002 Cu01 O1 91.10(15) . 2 ?
O00D Cu01 O00D 180.0 2 . ?
O00D Cu01 O1 91.7(2) . 2 ?
O00D Cu01 O1 88.3(2) . . ?
O00D Cu01 O1 91.7(2) 2 . ?
O00D Cu01 O1 88.3(2) 2 2 ?
O1 Cu01 O1 180.0 . 2 ?
C00K O002 Cu01 129.3(2) . . ?
C00A N004 C00L 120.8(3) . . ?
C00E N004 C00A 120.4(3) . . ?
C00E N004 C00L 118.6(3) . . ?
C00E N006 C00M 118.9(3) . . ?
C00I N008 C00M 124.0(3) . . ?
C00I N008 C00N 117.9(3) . . ?
C00M N008 C00N 118.1(3) . . ?
C00B N009 C00C 117.4(3) . . ?
N004 C00A C00C 118.6(3) . . ?
N004 C00A C00F 122.2(3) . . ?
C00F C00A C00C 119.2(3) . . ?
N009 C00B C00E 125.1(3) . . ?
N009 C00B C00I 118.0(3) . . ?
C00E C00B C00I 116.9(3) . . ?
N009 C00C C00A 122.3(3) . . ?
N009 C00C C00G 118.2(3) . . ?
C00G C00C C00A 119.5(3) . . ?
Cu01 O00D H00D 108(3) . . ?
C00Q O00D Cu01 134.8(3) . . ?
C00Q O00D H00D 117(3) . . ?
N004 C00E C00B 116.1(3) . . ?
N006 C00E N004 118.9(3) . . ?
N006 C00E C00B 124.9(3) . . ?
C00A C00F H00F 120.2 . . ?
C00J C00F C00A 119.5(3) . . ?
C00J C00F H00F 120.2 . . ?
C00C C00G H00G 119.5 . . ?
C00H C00G C00C 121.1(3) . . ?
C00H C00G H00G 119.5 . . ?
C00G C00H C00J 118.8(3) . . ?
C00G C00H C00K 121.9(3) . . ?
C00J C00H C00K 119.3(3) . . ?
O005 C00I N008 122.9(4) . . ?
O005 C00I C00B 122.9(4) . . ?
N008 C00I C00B 114.2(3) . . ?
C00F C00J C00H 121.8(3) . . ?
C00F C00J H00J 119.1 . . ?
C00H C00J H00J 119.1 . . ?
O002 C00K C00H 115.5(3) . . ?
O003 C00K O002 126.9(3) . . ?
O003 C00K C00H 117.5(3) . . ?
N004 C00L H00A 109.3 . . ?
N004 C00L H00B 109.3 . . ?
N004 C00L C00O 111.7(3) . . ?
H00A C00L H00B 107.9 . . ?
C00O C00L H00A 109.3 . . ?
C00O C00L H00B 109.3 . . ?
N006 C00M N008 120.6(3) . . ?
O007 C00M N006 121.6(4) . . ?
O007 C00M N008 117.8(4) . . ?
N008 C00N H00C 109.5 . . ?
N008 C00N H00E 109.5 . . ?
N008 C00N H00H 109.5 . . ?
H00C C00N H00E 109.5 . . ?
H00C C00N H00H 109.5 . . ?
H00E C00N H00H 109.5 . . ?
C00L C00O H00I 109.3 . . ?
C00L C00O H00K 109.3 . . ?
C00L C00O C00R 111.8(4) . . ?
H00I C00O H00K 107.9 . . ?
C00R C00O H00I 109.3 . . ?
C00R C00O H00K 109.3 . . ?
O00D C00Q H00L 109.5 . . ?
O00D C00Q H00M 109.5 . . ?
O00D C00Q H00N 109.5 . . ?
H00L C00Q H00M 109.5 . . ?
H00L C00Q H00N 109.5 . . ?
H00M C00Q H00N 109.5 . . ?
C00O C00R H00O 109.5 . . ?
C00O C00R H00P 109.5 . . ?
C00O C00R H00Q 109.5 . . ?
H00O C00R H00P 109.5 . . ?
H00O C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C1 O1 Cu01 130.9(5) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Cu01 O002 C00K O003 1.5(7) . . . . ?
Cu01 O002 C00K C00H -176.9(3) . . . . ?
N004 C00A C00C N009 0.8(5) . . . . ?
N004 C00A C00C C00G -178.9(3) . . . . ?
N004 C00A C00F C00J 177.7(3) . . . . ?
N004 C00L C00O C00R -177.2(4) . . . . ?
N009 C00B C00E N004 2.4(5) . . . . ?
N009 C00B C00E N006 -178.0(4) . . . . ?
N009 C00B C00I O005 -0.3(6) . . . . ?
N009 C00B C00I N008 179.2(3) . . . . ?
N009 C00C C00G C00H -178.8(4) . . . . ?
C00A N004 C00E N006 175.9(3) . . . . ?
C00A N004 C00E C00B -4.5(5) . . . . ?
C00A N004 C00L C00O 82.7(4) . . . . ?
C00A C00C C00G C00H 0.9(6) . . . . ?
C00A C00F C00J C00H 1.5(6) . . . . ?
C00B N009 C00C C00A -2.8(5) . . . . ?
C00B N009 C00C C00G 176.8(3) . . . . ?
C00C N009 C00B C00E 1.1(6) . . . . ?
C00C N009 C00B C00I 179.6(3) . . . . ?
C00C C00A C00F C00J -2.0(6) . . . . ?
C00C C00G C00H C00J -1.4(6) . . . . ?
C00C C00G C00H C00K 177.0(3) . . . . ?
C00E N004 C00A C00C 3.0(5) . . . . ?
C00E N004 C00A C00F -176.7(4) . . . . ?
C00E N004 C00L C00O -93.7(4) . . . . ?
C00E N006 C00M O007 174.0(4) . . . . ?
C00E N006 C00M N008 -5.7(6) . . . . ?
C00E C00B C00I O005 178.3(4) . . . . ?
C00E C00B C00I N008 -2.2(5) . . . . ?
C00F C00A C00C N009 -179.5(4) . . . . ?
C00F C00A C00C C00G 0.8(5) . . . . ?
C00G C00H C00J C00F 0.2(6) . . . . ?
C00G C00H C00K O002 17.4(6) . . . . ?
C00G C00H C00K O003 -161.1(4) . . . . ?
C00I N008 C00M N006 7.2(6) . . . . ?
C00I N008 C00M O007 -172.5(4) . . . . ?
C00I C00B C00E N004 -176.0(3) . . . . ?
C00I C00B C00E N006 3.5(6) . . . . ?
C00J C00H C00K O002 -164.2(3) . . . . ?
C00J C00H C00K O003 17.2(6) . . . . ?
C00K C00H C00J C00F -178.2(4) . . . . ?
C00L N004 C00A C00C -173.3(3) . . . . ?
C00L N004 C00A C00F 7.0(5) . . . . ?
C00L N004 C00E N006 -7.6(5) . . . . ?
C00L N004 C00E C00B 172.0(3) . . . . ?
C00M N006 C00E N004 -180.0(3) . . . . ?
C00M N006 C00E C00B 0.5(6) . . . . ?
C00M N008 C00I O005 176.7(4) . . . . ?
C00M N008 C00I C00B -2.9(5) . . . . ?
C00N N008 C00I O005 -2.6(6) . . . . ?
C00N N008 C00I C00B 177.9(3) . . . . ?
C00N N008 C00M N006 -173.5(4) . . . . ?
C00N N008 C00M O007 6.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_N10FlcCu
_database_code_depnum_ccdc_archive 'CCDC 2492024'
loop_
_audit_author_name
_audit_author_address
'Dipayan Mondal'
;Indian Institute of Technology, Hyderabad
India
;
_audit_update_record             
;
2026-02-05 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H13 Cu0.5 N4 O5'
_chemical_formula_sum            'C14 H13 Cu0.50 N4 O5'
_chemical_formula_weight         349.05
_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'
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                   33.820(4)
_cell_length_b                   10.7349(9)
_cell_length_c                   8.6029(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.611(4)
_cell_angle_gamma                90
_cell_volume                     3122.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.656
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1436
_exptl_crystal_recrystallization_method 'The crystal'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.286
_diffrn_reflns_theta_min         1.990
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2232
_reflns_number_total             3476
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.032
_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)+(0.0819P)²+11.6289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2041
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Rotating group:
 O5(H5A,H5B)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8)
1.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C)
;
_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 1.06058(8) 0.750000 0.0678(4) Uani 1 2 d S T P . .
O1 O 0.69091(9) 0.3130(3) 0.4134(4) 0.0497(8) Uani 1 1 d . . . . .
N10 N 0.64942(9) 0.7125(3) 0.5816(4) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.69841(9) 0.5688(3) 0.3976(4) 0.0341(7) Uani 1 1 d . . . . .
O2 O 0.59385(11) 0.3560(3) 0.7584(4) 0.0640(10) Uani 1 1 d . . . . .
N1 N 0.61983(10) 0.5346(3) 0.6711(4) 0.0396(8) Uani 1 1 d . . . . .
N3 N 0.64114(10) 0.3342(3) 0.5824(4) 0.0387(8) Uani 1 1 d . . . . .
C4A C 0.67288(11) 0.5186(3) 0.4868(5) 0.0326(8) Uani 1 1 d . . . . .
C5A C 0.70110(11) 0.6966(3) 0.3976(5) 0.0344(9) Uani 1 1 d . . . . .
O4 O 0.52651(10) 0.9314(3) 0.6291(5) 0.0791(12) Uani 1 1 d . . . . .
C10A C 0.67672(11) 0.7706(3) 0.4897(4) 0.0333(8) Uani 1 1 d . . . . .
C1A C 0.64637(11) 0.5861(3) 0.5836(4) 0.0320(8) Uani 1 1 d . . . . .
C10 C 0.62281(12) 0.7859(4) 0.6785(5) 0.0371(9) Uani 1 1 d . . . . .
H10A H 0.636669 0.859087 0.717580 0.045 Uiso 1 1 calc R U . . .
H10B H 0.615161 0.736346 0.767068 0.045 Uiso 1 1 calc R U . . .
C4 C 0.66953(12) 0.3795(3) 0.4879(5) 0.0375(9) Uani 1 1 d . . . . .
C2 C 0.61671(14) 0.4085(4) 0.6741(5) 0.0434(10) Uani 1 1 d . . . . .
O3 O 0.57508(14) 0.9659(4) 0.7925(6) 0.0949(15) Uani 1 1 d . . . . .
C6 C 0.72884(12) 0.7536(4) 0.3041(5) 0.0434(10) Uani 1 1 d . . . . .
H6 H 0.744879 0.704887 0.242458 0.052 Uiso 1 1 calc R U . . .
C9 C 0.68113(14) 0.9003(4) 0.4855(5) 0.0457(11) Uani 1 1 d . . . . .
H9 H 0.665222 0.950688 0.545617 0.055 Uiso 1 1 calc R U . . .
C7 C 0.73274(13) 0.8811(4) 0.3019(5) 0.0475(11) Uani 1 1 d . . . . .
H7 H 0.751314 0.918727 0.239573 0.057 Uiso 1 1 calc R U . . .
C12 C 0.56159(14) 0.9141(4) 0.6800(6) 0.0499(12) Uani 1 1 d . . . . .
C8 C 0.70870(14) 0.9524(4) 0.3936(6) 0.0508(11) Uani 1 1 d . . . . .
H8 H 0.711436 1.038585 0.392415 0.061 Uiso 1 1 calc R U . . .
C11 C 0.58603(13) 0.8259(4) 0.5864(5) 0.0482(11) Uani 1 1 d . . . . .
H11A H 0.593685 0.866433 0.491097 0.058 Uiso 1 1 calc R U . . .
H11B H 0.570368 0.753128 0.558742 0.058 Uiso 1 1 calc R U . . .
C00N C 0.63674(16) 0.1977(4) 0.5932(6) 0.0540(12) Uani 1 1 d . . . . .
H00A H 0.614571 0.171519 0.529129 0.081 Uiso 1 1 calc R U . . .
H00B H 0.632443 0.174745 0.699204 0.081 Uiso 1 1 calc R U . . .
H00C H 0.660342 0.158155 0.558207 0.081 Uiso 1 1 calc R U . . .
O5 O 0.52296(19) 1.1877(5) 0.6106(7) 0.132(2) Uani 1 1 d . . . . .
H5A H 0.547893 1.204921 0.638125 0.198 Uiso 1 1 d R U . . .
H5B H 0.511292 1.261503 0.620416 0.198 Uiso 1 1 d 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
Cu01 O4 1.965(4) 2_656 ?
Cu01 O4 1.965(4) . ?
Cu01 O5 1.989(5) . ?
Cu01 O5 1.989(5) 2_656 ?
O1 C4 1.212(5) . ?
N10 C10A 1.381(5) . ?
N10 C1A 1.361(5) . ?
N10 C10 1.472(4) . ?
N2 C4A 1.289(5) . ?
N2 C5A 1.375(5) . ?
O2 C2 1.213(5) . ?
N1 C1A 1.310(5) . ?
N1 C2 1.358(5) . ?
N3 C4 1.365(5) . ?
N3 C2 1.407(5) . ?
N3 C00N 1.475(5) . ?
C4A C1A 1.437(5) . ?
C4A C4 1.498(5) . ?
C5A C10A 1.406(5) . ?
C5A C6 1.395(5) . ?
O4 C12 1.267(6) . ?
C10A C9 1.400(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.518(6) . ?
O3 C12 1.195(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.360(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(6) . ?
C12 C11 1.505(6) . ?
C8 H8 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C00N H00A 0.9600 . ?
C00N H00B 0.9600 . ?
C00N H00C 0.9600 . ?
O5 H5A 0.8888 . ?
O5 H5B 0.8899 . ?

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
O4 Cu01 O4 90.2(2) 2_656 . ?
O4 Cu01 O5 88.5(2) 2_656 2_656 ?
O4 Cu01 O5 174.3(2) 2_656 . ?
O4 Cu01 O5 174.3(2) . 2_656 ?
O4 Cu01 O5 88.5(2) . . ?
O5 Cu01 O5 93.4(4) . 2_656 ?
C10A N10 C10 120.8(3) . . ?
C1A N10 C10A 120.6(3) . . ?
C1A N10 C10 118.6(3) . . ?
C4A N2 C5A 117.5(3) . . ?
C1A N1 C2 119.1(4) . . ?
C4 N3 C2 124.5(3) . . ?
C4 N3 C00N 117.7(4) . . ?
C2 N3 C00N 117.7(4) . . ?
N2 C4A C1A 125.0(3) . . ?
N2 C4A C4 118.2(3) . . ?
C1A C4A C4 116.8(3) . . ?
N2 C5A C10A 121.6(3) . . ?
N2 C5A C6 118.9(3) . . ?
C6 C5A C10A 119.4(3) . . ?
C12 O4 Cu01 110.9(3) . . ?
N10 C10A C5A 118.7(3) . . ?
N10 C10A C9 122.4(3) . . ?
C9 C10A C5A 118.9(4) . . ?
N10 C1A C4A 116.5(3) . . ?
N1 C1A N10 118.8(3) . . ?
N1 C1A C4A 124.6(3) . . ?
N10 C10 H10A 109.4 . . ?
N10 C10 H10B 109.4 . . ?
N10 C10 C11 111.1(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
O1 C4 N3 123.0(4) . . ?
O1 C4 C4A 122.5(4) . . ?
N3 C4 C4A 114.4(3) . . ?
O2 C2 N1 121.6(4) . . ?
O2 C2 N3 117.8(4) . . ?
N1 C2 N3 120.5(4) . . ?
C5A C6 H6 119.6 . . ?
C7 C6 C5A 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C10A C9 H9 120.0 . . ?
C8 C9 C10A 119.9(4) . . ?
C8 C9 H9 120.0 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
O4 C12 C11 115.5(5) . . ?
O3 C12 O4 123.0(5) . . ?
O3 C12 C11 121.5(5) . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 C10 110.7(4) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C00N H00A 109.5 . . ?
N3 C00N H00B 109.5 . . ?
N3 C00N H00C 109.5 . . ?
H00A C00N H00B 109.5 . . ?
H00A C00N H00C 109.5 . . ?
H00B C00N H00C 109.5 . . ?
Cu01 O5 H5A 111.4 . . ?
Cu01 O5 H5B 111.8 . . ?
H5A O5 H5B 102.1 . . ?

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
Cu01 O4 C12 O3 4.0(7) . . . . ?
Cu01 O4 C12 C11 -174.3(3) . . . . ?
N10 C10A C9 C8 179.6(4) . . . . ?
N10 C10 C11 C12 -172.8(3) . . . . ?
N2 C4A C1A N10 -1.3(6) . . . . ?
N2 C4A C1A N1 178.2(4) . . . . ?
N2 C4A C4 O1 3.2(6) . . . . ?
N2 C4A C4 N3 -178.4(3) . . . . ?
N2 C5A C10A N10 -0.2(6) . . . . ?
N2 C5A C10A C9 179.5(4) . . . . ?
N2 C5A C6 C7 -179.4(4) . . . . ?
C4A N2 C5A C10A -0.8(6) . . . . ?
C4A N2 C5A C6 179.1(4) . . . . ?
C5A N2 C4A C1A 1.6(6) . . . . ?
C5A N2 C4A C4 179.9(3) . . . . ?
C5A C10A C9 C8 -0.1(7) . . . . ?
C5A C6 C7 C8 -0.2(7) . . . . ?
O4 C12 C11 C10 -165.0(4) . . . . ?
C10A N10 C1A N1 -179.3(4) . . . . ?
C10A N10 C1A C4A 0.3(5) . . . . ?
C10A N10 C10 C11 85.7(4) . . . . ?
C10A C5A C6 C7 0.5(6) . . . . ?
C10A C9 C8 C7 0.4(8) . . . . ?
C1A N10 C10A C5A 0.4(5) . . . . ?
C1A N10 C10A C9 -179.2(4) . . . . ?
C1A N10 C10 C11 -93.9(4) . . . . ?
C1A N1 C2 O2 176.7(4) . . . . ?
C1A N1 C2 N3 -1.1(6) . . . . ?
C1A C4A C4 O1 -178.4(4) . . . . ?
C1A C4A C4 N3 0.1(5) . . . . ?
C10 N10 C10A C5A -179.2(3) . . . . ?
C10 N10 C10A C9 1.2(6) . . . . ?
C10 N10 C1A N1 0.3(5) . . . . ?
C10 N10 C1A C4A 179.8(3) . . . . ?
C4 N3 C2 O2 -176.7(4) . . . . ?
C4 N3 C2 N1 1.2(6) . . . . ?
C4 C4A C1A N10 -179.7(3) . . . . ?
C4 C4A C1A N1 -0.1(6) . . . . ?
C2 N1 C1A N10 -179.8(4) . . . . ?
C2 N1 C1A C4A 0.7(6) . . . . ?
C2 N3 C4 O1 177.9(4) . . . . ?
C2 N3 C4 C4A -0.6(6) . . . . ?
O3 C12 C11 C10 16.7(7) . . . . ?
C6 C5A C10A N10 180.0(4) . . . . ?
C6 C5A C10A C9 -0.3(6) . . . . ?
C6 C7 C8 C9 -0.3(8) . . . . ?
C00N N3 C4 O1 0.1(6) . . . . ?
C00N N3 C4 C4A -178.3(4) . . . . ?
C00N N3 C2 O2 1.0(6) . . . . ?
C00N N3 C2 N1 178.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.919 202.3 55.6 ?
2 0.500 0.500 -0.051 202.3 55.6 ?

_olex2_submission_special_instructions 'No special instructions were received'
