# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2128051'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2022-04-20 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H56 Cu3 N16 Na2 O8'
_chemical_formula_sum            'C46 H56 Cu3 N16 Na2 O8'
_chemical_formula_weight         1197.66

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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7010(10)
_cell_length_b                   11.0102(12)
_cell_length_c                   13.1693(14)
_cell_angle_alpha                89.536(3)
_cell_angle_beta                 87.009(3)
_cell_angle_gamma                84.316(3)
_cell_volume                     1253.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.859
_cell_measurement_theta_max      25.025

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_F_000             617
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.349
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35637
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4442
_reflns_number_gt                4046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+0.6919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4426
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_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_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 0.71396(2) 0.29933(2) 0.40216(2) 0.02621(8) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 0.500000 1.000000 0.03668(10) Uani 1 2 d S . P . .
Na1 Na 0.77487(9) 0.21327(8) 0.64674(6) 0.0412(2) Uani 1 1 d . . . . .
O1 O 0.87827(15) 0.23103(13) 0.48415(10) 0.0342(3) Uani 1 1 d . . . . .
O2 O 0.59853(15) 0.27765(13) 0.52819(10) 0.0353(3) Uani 1 1 d . . . . .
O3 O 1.03724(16) 0.11571(13) 0.62550(11) 0.0378(3) Uani 1 1 d . . . . .
O4 O 0.50284(16) 0.22941(14) 0.71467(10) 0.0382(3) Uani 1 1 d . . . . .
N2 N 0.52644(18) 0.37090(14) 0.33570(11) 0.0286(3) Uani 1 1 d . . . . .
N3 N 0.8134(2) 0.3656(2) 0.77097(16) 0.0548(5) Uani 1 1 d . . . . .
N1 N 0.85392(18) 0.29206(15) 0.27886(12) 0.0292(3) Uani 1 1 d . . . . .
N8 N 0.7706(3) 0.8066(3) 0.95444(19) 0.0778(8) Uani 1 1 d . . . . .
N4 N 0.8452(2) 0.43939(17) 0.82568(14) 0.0388(4) Uani 1 1 d . . . . .
C4 C 1.2531(2) 0.0641(2) 0.50348(18) 0.0442(5) Uani 1 1 d . . . . .
H4 H 1.310770 0.021398 0.552106 0.053 Uiso 1 1 calc R U . . .
C2 C 1.1243(3) 0.0539(2) 0.70350(17) 0.0405(5) Uani 1 1 d . . . . .
H2A H 1.221502 0.088910 0.709122 0.049 Uiso 1 1 calc R U . . .
H2B H 1.146858 -0.031917 0.686805 0.049 Uiso 1 1 calc R U . . .
C5 C 1.3151(2) 0.0725(2) 0.40404(19) 0.0501(6) Uani 1 1 d . . . . .
H5 H 1.413704 0.035563 0.386868 0.060 Uiso 1 1 calc R U . . .
C1 C 1.0306(3) 0.0677(2) 0.80161(18) 0.0544(6) Uani 1 1 d . . . . .
H1A H 1.087192 0.026757 0.854734 0.082 Uiso 1 1 calc R U . . .
H1B H 1.009352 0.152736 0.817723 0.082 Uiso 1 1 calc R U . . .
H1C H 0.934976 0.032343 0.795487 0.082 Uiso 1 1 calc R U . . .
C6 C 1.2322(2) 0.1343(2) 0.33245(18) 0.0422(5) Uani 1 1 d . . . . .
H6 H 1.274815 0.140291 0.266552 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6121(3) 0.1850(2) 0.16744(17) 0.0421(5) Uani 1 1 d . . . . .
H12A H 0.687184 0.137864 0.124069 0.063 Uiso 1 1 calc R U . . .
H12B H 0.622745 0.158740 0.236624 0.063 Uiso 1 1 calc R U . . .
H12C H 0.510006 0.173579 0.147320 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1618(2) 0.4201(2) 0.62670(17) 0.0411(5) Uani 1 1 d . . . . .
H18 H 0.064590 0.454037 0.650540 0.049 Uiso 1 1 calc R U . . .
N6 N 0.9107(3) 0.6591(2) 1.05036(16) 0.0662(7) Uani 1 1 d . . . . .
C19 C 0.2567(2) 0.35062(19) 0.69192(16) 0.0367(5) Uani 1 1 d . . . . .
H19 H 0.221827 0.337267 0.758658 0.044 Uiso 1 1 calc R U . . .
C13 C 0.6138(3) 0.3631(2) 0.04874(15) 0.0452(5) Uani 1 1 d . . . . .
H13A H 0.684904 0.315499 0.003062 0.068 Uiso 1 1 calc R U . . .
H13B H 0.509704 0.353495 0.031737 0.068 Uiso 1 1 calc R U . . .
H13C H 0.631699 0.447563 0.042910 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8015(2) 0.3431(2) 0.18144(15) 0.0361(5) Uani 1 1 d . . . . .
H10A H 0.871647 0.308841 0.127059 0.043 Uiso 1 1 calc R U . . .
H10B H 0.807756 0.430550 0.181774 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0813(2) 0.18990(18) 0.35719(15) 0.0319(4) Uani 1 1 d . . . . .
C9 C 0.9965(2) 0.24656(18) 0.27659(15) 0.0315(4) Uani 1 1 d . . . . .
H9 H 1.051239 0.251266 0.214343 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3587(2) 0.38970(18) 0.49160(15) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.2104(2) 0.4387(2) 0.52824(16) 0.0386(5) Uani 1 1 d . . . . .
H17 H 0.145525 0.483944 0.484984 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4577(2) 0.32296(17) 0.55627(14) 0.0281(4) Uani 1 1 d . . . . .
N5 N 0.8718(3) 0.51914(19) 0.87938(17) 0.0559(6) Uani 1 1 d . . . . .
C8 C 1.0174(2) 0.18279(17) 0.45662(15) 0.0290(4) Uani 1 1 d . . . . .
C20 C 0.4019(2) 0.30163(18) 0.65787(14) 0.0304(4) Uani 1 1 d . . . . .
C14 C 0.5220(2) 0.39846(19) 0.22550(14) 0.0350(5) Uani 1 1 d . . . . .
H14A H 0.540517 0.483182 0.214919 0.042 Uiso 1 1 calc R U . . .
H14B H 0.418884 0.389120 0.203992 0.042 Uiso 1 1 calc R U . . .
C3 C 1.1076(2) 0.11848(18) 0.53023(15) 0.0325(4) Uani 1 1 d . . . . .
N7 N 0.8396(2) 0.7326(2) 0.99974(15) 0.0515(5) Uani 1 1 d . . . . .
C11 C 0.6378(2) 0.31941(18) 0.15843(14) 0.0310(4) Uani 1 1 d . . . . .
C15 C 0.3985(2) 0.40456(18) 0.38574(15) 0.0318(4) Uani 1 1 d . . . . .
H15 H 0.321144 0.444041 0.347820 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4595(3) 0.2105(2) 0.81997(15) 0.0413(5) Uani 1 1 d . . . . .
H22A H 0.358413 0.180381 0.826263 0.050 Uiso 1 1 calc R U . . .
H22B H 0.454665 0.286914 0.856687 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5772(3) 0.1200(2) 0.86306(17) 0.0557(7) Uani 1 1 d . . . . .
H23A H 0.549861 0.106306 0.933504 0.084 Uiso 1 1 calc R U . . .
H23B H 0.580813 0.044524 0.826582 0.084 Uiso 1 1 calc R U . . .
H23C H 0.676727 0.150683 0.856899 0.084 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
Cu1 O2 1.9202(13) . ?
Cu1 O1 1.9262(13) . ?
Cu1 N1 1.9755(16) . ?
Cu1 N2 1.9830(15) . ?
Cu1 Na1 3.4033(9) . ?
Cu2 N6 1.951(2) . ?
Cu2 N6 1.951(2) 2_767 ?
Cu2 N5 1.9859(19) 2_767 ?
Cu2 N5 1.9860(19) . ?
Na1 O1 2.2934(15) . ?
Na1 O2 2.3046(15) . ?
Na1 N3 2.411(2) . ?
Na1 O3 2.4282(16) . ?
Na1 O4 2.4764(16) . ?
O1 C8 1.307(2) . ?
O2 C21 1.312(2) . ?
O3 C3 1.369(2) . ?
O3 C2 1.436(2) . ?
O4 C20 1.372(2) . ?
O4 C22 1.437(2) . ?
N2 C15 1.287(2) . ?
N2 C14 1.482(2) . ?
N3 N4 1.154(3) . ?
N1 C9 1.290(2) . ?
N1 C10 1.472(2) . ?
N8 N7 1.146(3) . ?
N4 N5 1.180(3) . ?
C4 C3 1.375(3) . ?
C4 C5 1.396(3) . ?
C2 C1 1.492(3) . ?
C5 C6 1.355(3) . ?
C6 C7 1.416(3) . ?
C12 C11 1.521(3) . ?
C18 C17 1.363(3) . ?
C18 C19 1.394(3) . ?
N6 N7 1.191(3) . ?
C19 C20 1.378(3) . ?
C13 C11 1.537(3) . ?
C10 C11 1.520(3) . ?
C7 C8 1.400(3) . ?
C7 C9 1.428(3) . ?
C16 C21 1.396(3) . ?
C16 C17 1.411(3) . ?
C16 C15 1.431(3) . ?
C21 C20 1.425(3) . ?
C8 C3 1.420(3) . ?
C14 C11 1.516(3) . ?
C22 C23 1.487(3) . ?

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 O1 80.17(5) . . ?
O2 Cu1 N1 169.28(6) . . ?
O1 Cu1 N1 91.47(6) . . ?
O2 Cu1 N2 91.88(6) . . ?
O1 Cu1 N2 171.96(6) . . ?
N1 Cu1 N2 96.57(6) . . ?
O2 Cu1 Na1 40.36(4) . . ?
O1 Cu1 Na1 40.07(4) . . ?
N1 Cu1 Na1 131.53(5) . . ?
N2 Cu1 Na1 131.90(5) . . ?
N6 Cu2 N6 180.00(7) . 2_767 ?
N6 Cu2 N5 89.66(9) . 2_767 ?
N6 Cu2 N5 90.34(9) 2_767 2_767 ?
N6 Cu2 N5 90.34(9) . . ?
N6 Cu2 N5 89.66(9) 2_767 . ?
N5 Cu2 N5 180.0 2_767 . ?
O1 Na1 O2 65.18(5) . . ?
O1 Na1 N3 119.28(8) . . ?
O2 Na1 N3 114.24(7) . . ?
O1 Na1 O3 67.39(5) . . ?
O2 Na1 O3 130.79(6) . . ?
N3 Na1 O3 99.62(7) . . ?
O1 Na1 O4 131.13(6) . . ?
O2 Na1 O4 66.32(5) . . ?
N3 Na1 O4 86.07(7) . . ?
O3 Na1 O4 154.33(6) . . ?
O1 Na1 Cu1 32.73(3) . . ?
O2 Na1 Cu1 32.66(3) . . ?
N3 Na1 Cu1 119.55(6) . . ?
O3 Na1 Cu1 99.80(4) . . ?
O4 Na1 Cu1 98.97(4) . . ?
C8 O1 Cu1 129.80(12) . . ?
C8 O1 Na1 122.12(12) . . ?
Cu1 O1 Na1 107.20(6) . . ?
C21 O2 Cu1 128.99(12) . . ?
C21 O2 Na1 121.06(12) . . ?
Cu1 O2 Na1 106.98(6) . . ?
C3 O3 C2 117.07(16) . . ?
C3 O3 Na1 117.04(11) . . ?
C2 O3 Na1 125.89(13) . . ?
C20 O4 C22 117.88(15) . . ?
C20 O4 Na1 114.42(11) . . ?
C22 O4 Na1 123.21(12) . . ?
C15 N2 C14 113.33(16) . . ?
C15 N2 Cu1 122.76(13) . . ?
C14 N2 Cu1 123.79(12) . . ?
N4 N3 Na1 173.50(19) . . ?
C9 N1 C10 114.73(16) . . ?
C9 N1 Cu1 124.10(13) . . ?
C10 N1 Cu1 121.15(12) . . ?
N3 N4 N5 176.4(2) . . ?
C3 C4 C5 120.6(2) . . ?
O3 C2 C1 108.33(18) . . ?
C6 C5 C4 120.3(2) . . ?
C5 C6 C7 120.5(2) . . ?
C17 C18 C19 120.47(19) . . ?
N7 N6 Cu2 123.63(17) . . ?
C20 C19 C18 120.24(19) . . ?
N1 C10 C11 114.53(16) . . ?
C8 C7 C6 120.04(19) . . ?
C8 C7 C9 122.32(17) . . ?
C6 C7 C9 117.56(19) . . ?
N1 C9 C7 128.47(18) . . ?
C21 C16 C17 120.25(18) . . ?
C21 C16 C15 122.00(17) . . ?
C17 C16 C15 117.64(18) . . ?
C18 C17 C16 120.4(2) . . ?
O2 C21 C16 123.54(17) . . ?
O2 C21 C20 118.33(17) . . ?
C16 C21 C20 118.12(17) . . ?
N4 N5 Cu2 125.45(17) . . ?
O1 C8 C7 123.06(17) . . ?
O1 C8 C3 118.76(17) . . ?
C7 C8 C3 118.17(17) . . ?
O4 C20 C19 125.02(18) . . ?
O4 C20 C21 114.50(16) . . ?
C19 C20 C21 120.48(18) . . ?
N2 C14 C11 114.90(15) . . ?
O3 C3 C4 124.95(19) . . ?
O3 C3 C8 114.65(16) . . ?
C4 C3 C8 120.39(19) . . ?
N8 N7 N6 177.1(3) . . ?
C14 C11 C10 110.05(17) . . ?
C14 C11 C12 111.78(17) . . ?
C10 C11 C12 112.40(17) . . ?
C14 C11 C13 106.29(16) . . ?
C10 C11 C13 106.41(17) . . ?
C12 C11 C13 109.57(17) . . ?
N2 C15 C16 129.00(17) . . ?
O4 C22 C23 108.43(18) . . ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.046

