# Supplementary Information (SI) for Dalton Transactions.
# 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_MKL7
_database_code_depnum_ccdc_archive 'CCDC 2518179'
loop_
_audit_author_name
_audit_author_address
'Malay Dolai'
;Prabhat Kumar College, Contai, West Bengal, India
India
;
_audit_update_record             
;
2025-12-22 deposited with the CCDC.	2026-06-02 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         ?
_chemical_formula_sum            'C16 H14 N2 O4'
_chemical_formula_weight         298.29

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'

_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                   4.4771(2)
_cell_length_b                   23.9266(13)
_cell_length_c                   13.2809(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.512(2)
_cell_angle_gamma                90
_cell_volume                     1420.00(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    240
_cell_measurement_theta_min      2.981
_cell_measurement_theta_max      2.981

_exptl_crystal_description       'Block shape'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            32883
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         25.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2620
_reflns_number_gt                2255
_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 2018/2 (Sheldrick, 2018)'
_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)+(0.0592P)²+2.0430P] 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         2620
_refine_ls_number_parameters     215
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_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
O1 O -0.0808(4) 0.19914(8) 0.24022(14) 0.0309(5) Uani 1 1 d . . . . .
O2 O 0.2781(4) 0.23454(9) 0.47846(13) 0.0330(5) Uani 1 1 d . . . . .
O3 O 0.8257(5) 0.35997(9) 0.50346(15) 0.0413(6) Uani 1 1 d . . . . .
H3A H 0.700(10) 0.332(2) 0.471(4) 0.083(14) Uiso 1 1 d . . . . .
N1 N 0.3527(5) 0.26688(9) 0.32030(17) 0.0248(5) Uani 1 1 d . . . . .
H2A H 0.314(7) 0.2634(12) 0.253(3) 0.032(8) Uiso 1 1 d . . . . .
N2 N 0.5569(5) 0.30571(9) 0.35774(16) 0.0255(5) Uani 1 1 d . . . . .
C1 C -0.2827(6) 0.15746(13) 0.2188(2) 0.0359(7) Uani 1 1 d . . . . .
H1 H -0.379391 0.150958 0.154144 0.043 Uiso 1 1 calc R U . . .
C2 C -0.3262(6) 0.12689(12) 0.3013(2) 0.0356(7) Uani 1 1 d . . . . .
H2 H -0.454772 0.095511 0.305672 0.043 Uiso 1 1 calc R U . . .
C3 C -0.1428(6) 0.15065(12) 0.3806(2) 0.0315(6) Uani 1 1 d . . . . .
H3 H -0.124922 0.138365 0.448694 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0015(5) 0.19401(11) 0.34100(19) 0.0250(6) Uani 1 1 d . . . . .
C5 C 0.2208(5) 0.23344(11) 0.38585(19) 0.0247(6) Uani 1 1 d . . . . .
C6 C 0.6736(5) 0.33809(11) 0.29401(19) 0.0255(6) Uani 1 1 d . . . . .
H6 H 0.621980 0.333748 0.223997 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8837(6) 0.38128(11) 0.3279(2) 0.0264(6) Uani 1 1 d . . . . .
C8 C 0.9459(6) 0.39052(12) 0.4305(2) 0.0337(7) Uani 1 1 d . . . . .
C9 C 1.1386(8) 0.43406(14) 0.4645(3) 0.0507(9) Uani 1 1 d . . . . .
H9 H 1.181102 0.439380 0.534822 0.061 Uiso 1 1 calc R U . . .
C10 C 1.2631(8) 0.46827(14) 0.3980(3) 0.0506(9) Uani 1 1 d . . . . .
H10 H 1.388335 0.497953 0.422564 0.061 Uiso 1 1 calc R U . . .
C11 C 1.2119(6) 0.46101(12) 0.2927(3) 0.0380(7) Uani 1 1 d . . . . .
C12 C 1.3460(7) 0.49709(14) 0.2237(3) 0.0489(9) Uani 1 1 d . . . . .
H12 H 1.470540 0.526799 0.248542 0.059 Uiso 1 1 calc R U . . .
C13 C 1.2987(8) 0.48973(15) 0.1226(3) 0.0527(10) Uani 1 1 d . . . . .
H13 H 1.386825 0.514479 0.076953 0.063 Uiso 1 1 calc R U . . .
C14 C 1.1190(9) 0.44534(15) 0.0861(3) 0.0521(9) Uani 1 1 d . . . . .
H14 H 1.088461 0.440062 0.015312 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9861(7) 0.40933(13) 0.1501(2) 0.0396(7) Uani 1 1 d . . . . .
H15 H 0.867203 0.379335 0.123243 0.048 Uiso 1 1 calc R U . . .
C16 C 1.0252(6) 0.41659(11) 0.2564(2) 0.0306(6) Uani 1 1 d . . . . .
O100 O -0.1943(5) 0.22608(10) 0.60792(15) 0.0349(5) Uani 1 1 d . . . . .
H10A H -0.058(9) 0.2310(14) 0.570(3) 0.041(10) Uiso 1 1 d . . . . .
H10B H -0.346(10) 0.2299(15) 0.576(3) 0.050(11) Uiso 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
O1 C1 1.364(3) . ?
O1 C4 1.372(3) . ?
O2 C5 1.241(3) . ?
O3 C8 1.351(4) . ?
O3 H3A 0.96(5) . ?
N1 C5 1.345(3) . ?
N1 N2 1.375(3) . ?
N1 H2A 0.91(3) . ?
N2 C6 1.282(3) . ?
C1 C2 1.342(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.346(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.462(4) . ?
C6 C7 1.450(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C16 1.446(4) . ?
C8 C9 1.409(4) . ?
C9 C10 1.349(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(5) . ?
C10 H10 0.9500 . ?
C11 C16 1.418(4) . ?
C11 C12 1.419(4) . ?
C12 C13 1.358(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(4) . ?
C15 H15 0.9500 . ?
O100 H10A 0.83(4) . ?
O100 H10B 0.78(4) . ?

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
C1 O1 C4 105.9(2) . . ?
C8 O3 H3A 108(3) . . ?
C5 N1 N2 118.4(2) . . ?
C5 N1 H2A 121.4(19) . . ?
N2 N1 H2A 120.1(19) . . ?
C6 N2 N1 117.3(2) . . ?
C2 C1 O1 110.8(2) . . ?
C2 C1 H1 124.6 . . ?
O1 C1 H1 124.6 . . ?
C1 C2 C3 106.4(3) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 H2 126.8 . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 O1 110.1(2) . . ?
C3 C4 C5 131.7(2) . . ?
O1 C4 C5 118.3(2) . . ?
O2 C5 N1 123.8(2) . . ?
O2 C5 C4 120.7(2) . . ?
N1 C5 C4 115.5(2) . . ?
N2 C6 C7 120.6(2) . . ?
N2 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C16 118.7(2) . . ?
C8 C7 C6 120.3(2) . . ?
C16 C7 C6 121.0(2) . . ?
O3 C8 C7 123.5(3) . . ?
O3 C8 C9 115.7(3) . . ?
C7 C8 C9 120.9(3) . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C16 119.0(3) . . ?
C10 C11 C12 121.0(3) . . ?
C16 C11 C12 120.0(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 117.6(3) . . ?
C11 C16 C7 119.2(3) . . ?
C15 C16 C7 123.2(3) . . ?
H10A O100 H10B 108(4) . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.055

