# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_Cu_CP
_database_code_depnum_ccdc_archive 'CCDC 2408979'
_audit_update_record             
;
2024-12-10 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H56 Cu N8 O13'
_chemical_formula_weight         1040.57

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.2219(4)
_cell_length_b                   15.7746(13)
_cell_length_c                   15.8751(13)
_cell_angle_alpha                118.016(2)
_cell_angle_beta                 95.149(3)
_cell_angle_gamma                90.249(3)
_cell_volume                     1148.18(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19545
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             545
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19523
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         28.50
_reflns_number_total             5767
_reflns_number_gt                4995
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1407P)²+18.7462P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5767
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.1351
_refine_ls_wR_factor_ref         0.3837
_refine_ls_wR_factor_gt          0.3754
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 1.5000 0.0000 0.0229(3) Uani 1 2 d S . .
O1 O 0.558(2) 1.3686(9) -0.0224(9) 0.037(2) Uani 0.590(6) 1 d P A 1
O1' O 0.284(3) 1.3182(10) -0.0504(11) 0.037(2) Uani 0.410(6) 1 d P . 2
N1 N 0.4719(13) 1.4496(4) -0.1459(4) 0.0294(13) Uani 1 1 d . A .
C1 C 0.6367(16) 1.3869(6) -0.1966(6) 0.0347(16) Uani 1 1 d . . .
H1A H 0.7516 1.3632 -0.1655 0.042 Uiso 1 1 calc R A .
O1W O 0.930(3) 1.5192(12) 0.0090(16) 0.128(6) Uani 1 1 d . . .
H1WA H 0.9859 1.5623 0.0650 0.153 Uiso 1 1 d R . .
H1WB H 0.9547 1.5407 -0.0299 0.153 Uiso 1 1 d R . .
C2 C 0.6467(16) 1.3546(6) -0.2944(6) 0.0358(17) Uani 1 1 d . A .
H2A H 0.7719 1.3135 -0.3271 0.043 Uiso 1 1 calc R . .
N2 N -0.001(4) 0.8280(15) -0.657(3) 0.210(16) Uani 1 1 d . . .
O2 O 0.222(2) 1.3493(9) 0.0487(10) 0.052(2) Uani 0.590(6) 1 d P A 1
O2' O 0.037(3) 1.1687(13) -0.0815(14) 0.052(2) Uani 0.410(6) 1 d P . 2
O2W O 0.106(3) 1.3345(11) -0.0939(14) 0.151(7) Uani 1 1 d . . .
H2WA H -0.0075 1.2908 -0.1307 0.181 Uiso 1 1 d R A .
H2WB H 0.0369 1.3726 -0.0440 0.181 Uiso 1 1 d R . .
N3 N 0.2627(13) 1.3367(5) -0.5013(4) 0.0334(14) Uani 1 1 d . . .
H3A H 0.1202 1.3409 -0.4767 0.040 Uiso 1 1 calc R . .
C3 C 0.4634(15) 1.3857(5) -0.3413(5) 0.0280(14) Uani 1 1 d . . .
O3 O 0.915(2) 0.9941(9) -0.0181(9) 0.0115(19) Uiso 0.295(3) 1 d P . 1
O3' O 0.831(4) 0.9274(13) 0.0100(13) 0.0115(19) Uiso 0.205(3) 1 d P . 2
O4 O 0.6989(11) 1.3505(5) -0.4733(4) 0.0468(16) Uani 1 1 d . . .
N4 N 0.0600(13) 1.1509(5) -0.6510(5) 0.0345(14) Uani 1 1 d . . .
H4B H 0.2119 1.1354 -0.6396 0.041 Uiso 1 1 calc R . .
C4 C 0.2839(15) 1.4476(6) -0.2890(5) 0.0332(16) Uani 1 1 d . A .
H4A H 0.1556 1.4676 -0.3192 0.040 Uiso 1 1 calc R . .
O5 O -0.3700(13) 1.1149(5) -0.6685(7) 0.063(2) Uani 1 1 d . . .
C5 C 0.2970(16) 1.4794(6) -0.1912(5) 0.0323(15) Uani 1 1 d . . .
H5A H 0.1800 1.5231 -0.1560 0.039 Uiso 1 1 calc R A .
C6 C 0.4849(14) 1.3550(5) -0.4456(5) 0.0270(14) Uani 1 1 d . A .
C7 C 0.2556(14) 1.3100(5) -0.6030(5) 0.0278(14) Uani 1 1 d . . .
H7A H 0.4155 1.2792 -0.6263 0.033 Uiso 1 1 calc R . .
C8 C 0.2388(18) 1.3998(6) -0.6173(6) 0.0395(18) Uani 1 1 d . . .
H8A H 0.0890 1.4341 -0.5896 0.047 Uiso 1 1 calc R . .
H8B H 0.3903 1.4422 -0.5840 0.047 Uiso 1 1 calc R . .
C9 C 0.2197(17) 1.3735(6) -0.7235(6) 0.0379(17) Uani 1 1 d . . .
H9A H 0.1995 1.4312 -0.7302 0.045 Uiso 1 1 calc R . .
H9B H 0.3771 1.3451 -0.7499 0.045 Uiso 1 1 calc R . .
C10 C -0.0064(17) 1.3033(7) -0.7783(6) 0.0411(19) Uani 1 1 d . . .
H10A H -0.0115 1.2854 -0.8459 0.049 Uiso 1 1 calc R . .
H10B H -0.1649 1.3337 -0.7555 0.049 Uiso 1 1 calc R . .
C11 C 0.0129(16) 1.2141(6) -0.7661(5) 0.0363(17) Uani 1 1 d . . .
H11A H 0.1642 1.1809 -0.7937 0.044 Uiso 1 1 calc R . .
H11B H -0.1370 1.1711 -0.8005 0.044 Uiso 1 1 calc R . .
C12 C 0.0302(14) 1.2383(5) -0.6603(5) 0.0274(14) Uani 1 1 d . . .
H12A H -0.1295 1.2671 -0.6344 0.033 Uiso 1 1 calc R . .
C13 C -0.1447(18) 1.0943(6) -0.6597(7) 0.043(2) Uani 1 1 d . . .
C14 C -0.088(2) 1.0026(7) -0.6581(12) 0.069(4) Uani 1 1 d . . .
C15 C 0.128(3) 0.9917(14) -0.6071(18) 0.115(7) Uani 1 1 d . . .
H15A H 0.2458 1.0431 -0.5694 0.138 Uiso 1 1 calc R . .
C16 C 0.162(4) 0.902(2) -0.614(3) 0.181(15) Uani 1 1 d . . .
H16A H 0.3174 0.8941 -0.5863 0.217 Uiso 1 1 calc R . .
C17 C -0.202(5) 0.8385(12) -0.709(3) 0.213(19) Uani 1 1 d . . .
H17A H -0.3101 0.7842 -0.7470 0.256 Uiso 1 1 calc R . .
C18 C -0.265(3) 0.9228(9) -0.7119(16) 0.102(7) Uani 1 1 d . . .
H18A H -0.4137 0.9266 -0.7468 0.122 Uiso 1 1 calc R . .
C19 C 0.483(3) 1.3714(11) -0.0133(10) 0.021(2) Uiso 0.590(6) 1 d P A 1
C19' C 0.425(3) 1.3243(11) 0.0077(11) 0.021(2) Uiso 0.410(6) 1 d P . 2
C20 C 0.543(3) 1.2302(9) -0.0061(10) 0.031(2) Uani 0.590(6) 1 d P A 1
C20' C 0.256(4) 1.2273(13) -0.0410(14) 0.031(2) Uani 0.410(6) 1 d P . 2
C21 C 0.435(2) 1.1901(12) 0.0291(10) 0.101(7) Uani 1 1 d . . .
H21A H 0.2911 1.2193 0.0589 0.121 Uiso 1 1 calc R A 1
C22 C 0.492(5) 1.1089(12) 0.0320(9) 0.136(10) Uani 1 1 d . . .
H22A H 0.5180 1.1230 0.0994 0.163 Uiso 1 1 calc R . .
C23 C 0.765(3) 1.0653(11) -0.0192(12) 0.080(4) Uani 1 1 d . . .
C24 C 0.928(5) 1.1003(10) -0.0682(9) 0.122(9) Uani 1 1 d . . .
H24A H 0.9392 1.0522 -0.1332 0.146 Uiso 1 1 d R . .
C25 C 0.745(4) 1.1932(11) -0.0615(12) 0.093(5) Uani 1 1 d . . .
H25A H 0.7860 1.2215 -0.0988 0.111 Uiso 1 1 calc R A 1


_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 C19 1.939(15) . ?
Cu1 C19 1.939(15) 2_685 ?
Cu1 O1 1.962(12) 2_685 ?
Cu1 O1 1.962(12) . ?
Cu1 N1 2.056(6) . ?
Cu1 N1 2.056(6) 2_685 ?
Cu1 O1W 2.245(19) 2_685 ?
Cu1 O1W 2.245(19) . ?
O1' C19' 1.09(2) . ?
O1' O2W 1.211(17) . ?
O1' C20' 1.52(2) . ?
N1 C1 1.323(10) . ?
N1 C5 1.333(9) . ?
C1 C2 1.393(11) . ?
O1W O1W 0.93(3) 2_785 ?
C2 C3 1.389(10) . ?
N2 C16 1.31(4) . ?
N2 C17 1.34(4) . ?
O2 C19 1.873(19) . ?
O2' C24 1.329(18) 1_455 ?
O2' C20' 1.37(2) . ?
O2' C25 1.60(3) 1_455 ?
N3 C6 1.336(9) . ?
N3 C7 1.461(9) . ?
C3 C4 1.381(11) . ?
C3 C6 1.507(9) . ?
O3 O3 0.98(3) 2_775 ?
O3 C23 1.377(19) . ?
O3' C24 1.67(3) 2_775 ?
O3' C22 1.75(3) 2_675 ?
O4 C6 1.228(9) . ?
N4 C13 1.344(11) . ?
N4 C12 1.461(10) . ?
C4 C5 1.384(10) . ?
O5 C13 1.235(11) . ?
C7 C12 1.524(10) . ?
C7 C8 1.538(11) . ?
C8 C9 1.528(11) . ?
C9 C10 1.509(12) . ?
C10 C11 1.511(12) . ?
C11 C12 1.531(10) . ?
C13 C14 1.490(13) . ?
C14 C15 1.39(2) . ?
C14 C18 1.419(18) . ?
C15 C16 1.37(2) . ?
C17 C18 1.39(2) . ?
C19' C20' 1.57(2) . ?
C20 C21 1.19(2) . ?
C20 C25 1.39(2) . ?
C20' C21 1.70(3) . ?
C21 C22 1.34(3) . ?
C22 C23 1.69(3) . ?
C22 O3' 1.75(3) 2_675 ?
C23 C24 1.47(2) . ?
C24 O2' 1.329(18) 1_655 ?
C24 O3' 1.67(3) 2_775 ?
C24 C25 1.72(3) . ?
C25 O2' 1.60(3) 1_655 ?

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
C19 Cu1 C19 179.998(7) . 2_685 ?
C19 Cu1 O1 167.5(5) . 2_685 ?
C19 Cu1 O1 12.5(5) 2_685 2_685 ?
C19 Cu1 O1 12.5(5) . . ?
C19 Cu1 O1 167.5(5) 2_685 . ?
O1 Cu1 O1 180.00(18) 2_685 . ?
C19 Cu1 N1 92.8(5) . . ?
C19 Cu1 N1 87.2(5) 2_685 . ?
O1 Cu1 N1 91.4(4) 2_685 . ?
O1 Cu1 N1 88.6(4) . . ?
C19 Cu1 N1 87.2(5) . 2_685 ?
C19 Cu1 N1 92.8(5) 2_685 2_685 ?
O1 Cu1 N1 88.6(4) 2_685 2_685 ?
O1 Cu1 N1 91.4(4) . 2_685 ?
N1 Cu1 N1 179.999(4) . 2_685 ?
C19 Cu1 O1W 81.9(6) . 2_685 ?
C19 Cu1 O1W 98.1(6) 2_685 2_685 ?
O1 Cu1 O1W 86.3(5) 2_685 2_685 ?
O1 Cu1 O1W 93.7(5) . 2_685 ?
N1 Cu1 O1W 89.5(6) . 2_685 ?
N1 Cu1 O1W 90.5(6) 2_685 2_685 ?
C19 Cu1 O1W 98.1(6) . . ?
C19 Cu1 O1W 81.9(6) 2_685 . ?
O1 Cu1 O1W 93.7(5) 2_685 . ?
O1 Cu1 O1W 86.3(5) . . ?
N1 Cu1 O1W 90.5(6) . . ?
N1 Cu1 O1W 89.5(6) 2_685 . ?
O1W Cu1 O1W 179.999(1) 2_685 . ?
C19' O1' O2W 161.5(19) . . ?
C19' O1' C20' 72.1(13) . . ?
O2W O1' C20' 116.5(15) . . ?
C1 N1 C5 118.6(6) . . ?
C1 N1 Cu1 119.0(5) . . ?
C5 N1 Cu1 122.4(5) . . ?
N1 C1 C2 123.2(7) . . ?
O1W O1W Cu1 138(3) 2_785 . ?
C3 C2 C1 117.8(7) . . ?
C16 N2 C17 114.4(16) . . ?
C24 O2' C20' 133.8(18) 1_455 . ?
C24 O2' C25 71.2(14) 1_455 1_455 ?
C20' O2' C25 129.0(17) . 1_455 ?
C6 N3 C7 121.7(6) . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 C6 123.6(7) . . ?
C2 C3 C6 117.4(7) . . ?
O3 O3 C23 124.2(19) 2_775 . ?
C24 O3' C22 137.7(14) 2_775 2_675 ?
C13 N4 C12 121.5(7) . . ?
C3 C4 C5 119.2(7) . . ?
N1 C5 C4 122.2(7) . . ?
O4 C6 N3 124.6(7) . . ?
O4 C6 C3 119.3(6) . . ?
N3 C6 C3 116.0(6) . . ?
N3 C7 C12 110.4(6) . . ?
N3 C7 C8 110.5(6) . . ?
C12 C7 C8 110.8(6) . . ?
C9 C8 C7 111.6(7) . . ?
C10 C9 C8 110.6(7) . . ?
C9 C10 C11 111.0(7) . . ?
C10 C11 C12 111.7(7) . . ?
N4 C12 C7 109.8(6) . . ?
N4 C12 C11 110.2(6) . . ?
C7 C12 C11 110.7(6) . . ?
O5 C13 N4 123.6(8) . . ?
O5 C13 C14 120.1(8) . . ?
N4 C13 C14 116.3(8) . . ?
C15 C14 C18 118.9(13) . . ?
C15 C14 C13 123.5(12) . . ?
C18 C14 C13 117.6(12) . . ?
C16 C15 C14 118(2) . . ?
N2 C16 C15 127(2) . . ?
N2 C17 C18 126(2) . . ?
C17 C18 C14 115.4(19) . . ?
O2 C19 Cu1 114.3(8) . . ?
O1' C19' C20' 66.6(13) . . ?
C21 C20 C25 123.9(13) . . ?
O2' C20' O1' 119.7(16) . . ?
O2' C20' C19' 157.0(17) . . ?
O1' C20' C19' 41.3(9) . . ?
O2' C20' C21 109.3(14) . . ?
O1' C20' C21 130.2(14) . . ?
C19' C20' C21 89.1(12) . . ?
C20 C21 C22 129.3(14) . . ?
C20 C21 C20' 61.6(14) . . ?
C22 C21 C20' 139.8(12) . . ?
C21 C22 C23 111.2(12) . . ?
C21 C22 O3' 85.8(17) . 2_675 ?
C23 C22 O3' 131.1(11) . 2_675 ?
O3 C23 C24 99.4(15) . . ?
O3 C23 C22 130.6(14) . . ?
C24 C23 C22 129.6(14) . . ?
O2' C24 C23 153.7(18) 1_655 . ?
O2' C24 O3' 102.7(16) 1_655 2_775 ?
C23 C24 O3' 83.6(11) . 2_775 ?
O2' C24 C25 61.7(12) 1_655 . ?
C23 C24 C25 97.9(16) . . ?
O3' C24 C25 143.1(12) 2_775 . ?
C20 C25 O2' 156.2(16) . 1_655 ?
C20 C25 C24 126.5(13) . . ?
O2' C25 C24 47.1(9) 1_655 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.196



