# Supplementary Information (SI) for RSC Advances.
# 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_Belal-94
_database_code_depnum_ccdc_archive 'CCDC 2478443'
loop_
_audit_author_name
_audit_author_address
'Marcus Korb'
;The University of Western Australia
Australia
;
_audit_update_record             
;
2025-08-05 deposited with the CCDC.	2026-04-02 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         'C24 H28 N2 O2 Pd'
_chemical_formula_sum            'C24 H28 N2 O2 Pd'
_chemical_formula_weight         482.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.4798(3)
_cell_length_b                   7.8326(3)
_cell_length_c                   9.4659(4)
_cell_angle_alpha                78.533(3)
_cell_angle_beta                 86.809(3)
_cell_angle_gamma                85.861(3)
_cell_volume                     541.60(4)
_cell_formula_units_Z            1.00
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    6758
_cell_measurement_theta_min      4.7310
_cell_measurement_theta_max      75.2880

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    7.077
_shelx_estimated_absorpt_T_min   0.179
_shelx_estimated_absorpt_T_max   0.538
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -3 0.1053
3 -3 -1 0.1043
5 0 2 0.1302
3 4 4 0.1315
-3 3 1 0.1143
-5 0 -1 0.1302
1 0 -6 0.0454
-1 0 6 0.0481
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0376 -4.6688 -3.4626 0.1701 -0.4800 -0.8606
3.3397 -3.3670 -1.4152 0.3234 -0.9145 -0.2429
4.7319 0.0517 1.5588 0.2802 -0.7934 0.5403
2.5374 3.8983 3.6965 0.0073 -0.0223 0.9997
-3.2967 3.4079 1.4593 -0.3224 0.9115 0.2553
-4.7265 0.3408 -1.2670 -0.2944 0.8334 -0.4677
0.6871 -0.3579 -5.9846 0.8988 0.1182 -0.4222
-0.8902 0.0724 5.8825 -0.9251 -0.1216 0.3598
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.564
_oxdiff_exptl_absorpt_empirical_full_max 1.752
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            7423
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.771
_diffrn_reflns_theta_max         66.475
_diffrn_reflns_theta_full        66.475
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1900
_reflns_number_gt                1900
_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       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/3 (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)+(0.0769P)²+0.0556P] 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         1900
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0979
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
C1 C 0.9602(6) 0.8008(5) 0.4490(4) 0.0303(8) Uani 1 1 d . . . . .
H1A H 0.938949 0.909565 0.378735 0.045 Uiso 1 1 calc R U . . .
H1B H 1.085188 0.756587 0.438313 0.045 Uiso 1 1 calc R U . . .
H1C H 0.936818 0.823131 0.546838 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8374(5) 0.6678(5) 0.4233(4) 0.0233(7) Uani 1 1 d . . . . .
C3 C 0.8841(5) 0.5713(5) 0.3182(4) 0.0259(8) Uani 1 1 d . . . . .
H3 H 0.997415 0.590061 0.269253 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7802(5) 0.4472(5) 0.2760(4) 0.0238(7) Uani 1 1 d . . . . .
C5 C 0.8658(5) 0.3591(5) 0.1572(4) 0.0279(8) Uani 1 1 d . . . . .
H5A H 0.886374 0.233702 0.194726 0.042 Uiso 1 1 calc R U . . .
H5B H 0.980556 0.409457 0.123929 0.042 Uiso 1 1 calc R U . . .
H5C H 0.785681 0.377476 0.076336 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5297(5) 0.2824(5) 0.2726(4) 0.0209(7) Uani 1 1 d . . . . .
C7 C 0.4184(5) 0.3429(5) 0.1579(4) 0.0239(7) Uani 1 1 d . . . . .
H7 H 0.401848 0.464486 0.120295 0.029 Uiso 1 1 calc R U . . .
C8 C 0.3312(5) 0.2242(5) 0.0985(4) 0.0270(8) Uani 1 1 d . . . . .
H8 H 0.257902 0.266299 0.018553 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3487(5) 0.0467(5) 0.1529(4) 0.0274(8) Uani 1 1 d . . . . .
C10 C 0.4592(6) -0.0114(5) 0.2690(4) 0.0279(8) Uani 1 1 d . . . . .
H10 H 0.472604 -0.132737 0.308720 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5498(5) 0.1049(5) 0.3274(4) 0.0259(7) Uani 1 1 d . . . . .
H11 H 0.626078 0.062438 0.405332 0.031 Uiso 1 1 calc R U . . .
C12 C 0.2516(6) -0.0808(6) 0.0887(5) 0.0363(9) Uani 1 1 d . . . . .
H12A H 0.122150 -0.063655 0.107962 0.054 Uiso 1 1 calc R U . . .
H12B H 0.292502 -0.200379 0.132276 0.054 Uiso 1 1 calc R U . . .
H12C H 0.277358 -0.060835 -0.015722 0.054 Uiso 1 1 calc R U . . .
O1 O 0.6946(4) 0.6596(3) 0.5032(3) 0.0261(5) Uani 1 1 d . . . . .
Pd1 Pd 0.500000 0.500000 0.500000 0.01874(16) Uani 1 2 d S . P . .
N1 N 0.6219(4) 0.4048(4) 0.3321(3) 0.0212(6) Uani 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
C1 C2 1.501(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.272(5) . ?
C2 C3 1.380(6) . ?
C3 C4 1.417(5) . ?
C3 H3 0.9500 . ?
C4 N1 1.308(5) . ?
C4 C5 1.521(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.385(5) . ?
C6 C7 1.391(5) . ?
C6 N1 1.437(4) . ?
C7 C8 1.393(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(6) . ?
C9 C12 1.513(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O1 Pd1 1.991(3) . ?
Pd1 N1 2.031(3) 2_666 ?
Pd1 N1 2.031(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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.6(3) . . ?
O1 C2 C1 113.8(3) . . ?
C3 C2 C1 119.5(3) . . ?
C2 C3 C4 126.6(4) . . ?
C2 C3 H3 116.7 . . ?
C4 C3 H3 116.7 . . ?
N1 C4 C3 124.9(3) . . ?
N1 C4 C5 119.8(3) . . ?
C3 C4 C5 115.4(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.3(3) . . ?
C11 C6 N1 121.1(3) . . ?
C7 C6 N1 119.6(3) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 C12 121.2(4) . . ?
C10 C9 C12 120.9(4) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C6 C11 C10 120.3(3) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 O1 Pd1 125.4(2) . . ?
O1 Pd1 O1 180.0 . 2_666 ?
O1 Pd1 N1 87.50(12) . 2_666 ?
O1 Pd1 N1 92.50(12) 2_666 2_666 ?
O1 Pd1 N1 92.50(12) . . ?
O1 Pd1 N1 87.50(12) 2_666 . ?
N1 Pd1 N1 180.0 2_666 . ?
C4 N1 C6 118.2(3) . . ?
C4 N1 Pd1 123.7(2) . . ?
C6 N1 Pd1 118.1(2) . . ?

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
O1 C2 C3 C4 1.7(6) . . . . ?
C1 C2 C3 C4 -176.9(4) . . . . ?
C2 C3 C4 N1 -0.3(6) . . . . ?
C2 C3 C4 C5 -179.7(4) . . . . ?
C11 C6 C7 C8 -1.0(5) . . . . ?
N1 C6 C7 C8 178.9(3) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C7 C8 C9 C12 179.3(4) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C12 C9 C10 C11 179.4(4) . . . . ?
C7 C6 C11 C10 -0.3(6) . . . . ?
N1 C6 C11 C10 179.7(4) . . . . ?
C9 C10 C11 C6 1.1(6) . . . . ?
C3 C2 O1 Pd1 1.2(5) . . . . ?
C1 C2 O1 Pd1 179.9(2) . . . . ?
C3 C4 N1 C6 177.0(3) . . . . ?
C5 C4 N1 C6 -3.6(5) . . . . ?
C3 C4 N1 Pd1 -3.6(5) . . . . ?
C5 C4 N1 Pd1 175.7(2) . . . . ?
C11 C6 N1 C4 90.9(4) . . . . ?
C7 C6 N1 C4 -89.0(4) . . . . ?
C11 C6 N1 Pd1 -88.4(4) . . . . ?
C7 C6 N1 Pd1 91.6(4) . . . . ?

_refine_diff_density_max         2.015
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.133

