# 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 2023

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 2141297'
loop_
_audit_author_name
_audit_author_address
'Dr. Tufan Singha Mahapatra'
;Assistant Professor, Department of Chemistry, ICFAI University Tripura
India
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Complex 1'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H32 Cu N2 O8'
_chemical_formula_sum            'C24 H32 Cu N2 O8'
_chemical_formula_weight         540.07

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.190(7)
_cell_length_b                   5.157(4)
_cell_length_c                   23.422(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.01(2)
_cell_angle_gamma                90
_cell_volume                     1203.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    124(2)
_cell_measurement_reflns_used    4930
_cell_measurement_theta_min      2.397
_cell_measurement_theta_max      23.417

_exptl_crystal_description       rodlike
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             566
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.959
_shelx_estimated_absorpt_T_min   0.794
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      124(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15355
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.052
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_full        25.084
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2139
_reflns_number_gt                1634
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0597P)²+2.5246P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2128
_refine_ls_number_parameters     195
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1479
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.063
_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 0.500000 0.500000 0.500000 0.0393(3) Uani 1 2 d S . P . .
O1 O 0.3878(3) 0.7415(7) 0.52673(13) 0.0486(8) Uani 1 1 d . . . . .
O2 O 0.2150(3) 1.0976(7) 0.53358(14) 0.0517(9) Uani 1 1 d . . . . .
N1 N 0.5526(4) 0.3379(8) 0.57933(15) 0.0406(9) Uani 1 1 d . . . . .
O4 O 0.791062 0.663329 0.734715 0.0823(13) Uani 1 1 d D . . . .
H4 H 0.771428 0.510941 0.742455 0.124 Uiso 1 1 calc R U . . .
C1 C 0.3559(4) 0.7629(9) 0.57771(19) 0.0403(11) Uani 1 1 d . . . . .
C2 C 0.4081(4) 0.6081(10) 0.62614(19) 0.0411(11) Uani 1 1 d . . . . .
C7 C 0.5029(5) 0.4046(10) 0.6238(2) 0.0441(11) Uani 1 1 d . . . . .
H7 H 0.532427 0.308271 0.658696 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2587(5) 0.9530(9) 0.5833(2) 0.0428(11) Uani 1 1 d . . . . .
C5 C 0.2174(5) 0.9836(10) 0.6355(2) 0.0544(13) Uani 1 1 d . . . . .
H5 H 0.152380 1.111657 0.638783 0.065 Uiso 1 1 calc R U . . .
C8 C 0.1112(5) 1.2786(10) 0.5339(2) 0.0531(13) Uani 1 1 d . . . . .
H8A H 0.084952 1.358600 0.495281 0.080 Uiso 1 1 calc R U . . .
H8B H 0.142868 1.413082 0.563113 0.080 Uiso 1 1 calc R U . . .
H8C H 0.033643 1.189820 0.543649 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6480(5) 0.1189(11) 0.5889(2) 0.0514(13) Uani 1 1 d . . . . .
H9A H 0.622330 -0.006793 0.556597 0.062 Uiso 1 1 calc R U . . .
H9B H 0.640911 0.029645 0.625607 0.062 Uiso 1 1 calc R U . . .
C3 C 0.3641(5) 0.6450(11) 0.6791(2) 0.0547(14) Uani 1 1 d . . . . .
H3 H 0.400487 0.540692 0.711991 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2709(6) 0.8266(11) 0.6834(2) 0.0621(15) Uani 1 1 d . . . . .
H4A H 0.241692 0.847659 0.719117 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7907(6) 0.1987(15) 0.5926(2) 0.0639(16) Uani 1 1 d D . . . .
C12 C 0.9061(6) 0.6600(13) 0.7093(3) 0.0680(16) Uani 1 1 d D . . . .
O3A O 0.8470(5) 0.2917(12) 0.6497(2) 0.054(2) Uani 0.750(19) 1 d D U P A 1
O3B O 0.815(3) 0.444(5) 0.6252(16) 0.129(11) Uani 0.250(19) 1 d D U P A 2
C11A C 0.899(3) 0.406(5) 0.6770(14) 0.068(9) Uani 0.226(18) 1 d D U P A 1
H11A H 0.979452 0.423071 0.659456 0.082 Uiso 0.226(18) 1 calc R U P A 1
H11B H 0.928391 0.285677 0.710167 0.082 Uiso 0.226(18) 1 calc R U P A 1
C11B C 0.8691(8) 0.5620(14) 0.6463(3) 0.052(3) Uani 0.774(18) 1 d D U P A 2
H11C H 0.842939 0.723817 0.624120 0.062 Uiso 0.774(18) 1 calc R U P A 2
H11D H 0.957667 0.516038 0.638150 0.062 Uiso 0.774(18) 1 calc R U P A 2
H10A H 0.844(5) 0.063(8) 0.590(3) 0.09(2) Uiso 1 1 d D . . . .
H10B H 0.794(5) 0.331(10) 0.558(2) 0.057(15) Uiso 1 1 d . . . . .
H12B H 0.915(5) 0.839(5) 0.725(2) 0.081(17) Uiso 1 1 d D . . . .
H12A H 0.964(2) 0.630(10) 0.7488(15) 0.14(3) Uiso 1 1 d 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 O1 1.884(3) . ?
Cu1 O1 1.884(3) 3_666 ?
Cu1 N1 2.006(4) 3_666 ?
Cu1 N1 2.006(4) . ?
O1 C1 1.306(5) . ?
O2 C6 1.376(6) . ?
O2 C8 1.412(6) . ?
N1 C7 1.297(5) . ?
N1 C9 1.476(6) . ?
O4 C12 1.422(6) . ?
O4 H4 0.8400 . ?
C1 C2 1.399(7) . ?
C1 C6 1.419(6) . ?
C2 C3 1.417(6) . ?
C2 C7 1.435(7) . ?
C7 H7 0.9500 . ?
C6 C5 1.382(6) . ?
C5 C4 1.400(8) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.496(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 C4 1.352(7) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9500 . ?
C10 O3A 1.424(7) . ?
C10 O3B 1.471(17) . ?
C10 H10A 0.90(2) . ?
C10 H10B 1.07(5) . ?
C12 C11A 1.508(17) . ?
C12 C11B 1.530(9) . ?
C12 H12B 0.99(2) . ?
C12 H12A 1.00(2) . ?
O3A C11A 0.947(18) . ?
O3B C11B 0.899(17) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?

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
O1 Cu1 O1 180.0 . 3_666 ?
O1 Cu1 N1 88.19(14) . 3_666 ?
O1 Cu1 N1 91.80(14) 3_666 3_666 ?
O1 Cu1 N1 91.80(14) . . ?
O1 Cu1 N1 88.20(14) 3_666 . ?
N1 Cu1 N1 180.0(2) 3_666 . ?
C1 O1 Cu1 130.1(3) . . ?
C6 O2 C8 117.7(4) . . ?
C7 N1 C9 115.8(4) . . ?
C7 N1 Cu1 124.0(3) . . ?
C9 N1 Cu1 120.0(3) . . ?
C12 O4 H4 109.3 . . ?
O1 C1 C2 124.6(4) . . ?
O1 C1 C6 117.0(4) . . ?
C2 C1 C6 118.3(4) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 C7 122.2(4) . . ?
C3 C2 C7 118.0(4) . . ?
N1 C7 C2 127.1(4) . . ?
N1 C7 H7 116.4 . . ?
C2 C7 H7 116.4 . . ?
O2 C6 C5 125.6(4) . . ?
O2 C6 C1 113.9(4) . . ?
C5 C6 C1 120.5(5) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.9 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 113.5(5) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
O3A C10 C9 110.1(5) . . ?
O3B C10 C9 108.8(12) . . ?
O3A C10 H10A 101(4) . . ?
O3B C10 H10A 132(4) . . ?
C9 C10 H10A 112(4) . . ?
O3A C10 H10B 116(3) . . ?
O3B C10 H10B 80(3) . . ?
C9 C10 H10B 108(3) . . ?
H10A C10 H10B 109(5) . . ?
O4 C12 C11A 105.4(12) . . ?
O4 C12 C11B 110.4(5) . . ?
O4 C12 H12B 82(3) . . ?
C11A C12 H12B 170(3) . . ?
C11B C12 H12B 130(3) . . ?
O4 C12 H12A 89.7(17) . . ?
C11A C12 H12A 107(4) . . ?
C11B C12 H12A 145(3) . . ?
H12B C12 H12A 79(2) . . ?
C11A O3A C10 154(2) . . ?
C11B O3B C10 152(3) . . ?
O3A C11A C12 147(3) . . ?
O3A C11A H11A 100.2 . . ?
C12 C11A H11A 100.2 . . ?
O3A C11A H11B 99.9 . . ?
C12 C11A H11B 99.8 . . ?
H11A C11A H11B 104.2 . . ?
O3B C11B C12 139(3) . . ?
O3B C11B H11C 102.5 . . ?
C12 C11B H11C 102.4 . . ?
O3B C11B H11D 102.2 . . ?
C12 C11B H11D 102.2 . . ?
H11C C11B H11D 104.8 . . ?

_refine_diff_density_max         0.914
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.081



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
