# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2342648'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-03-23 deposited with the CCDC.	2024-04-23 downloaded from the CCDC.
;
_audit_creation_date             2023-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 Cl N5 Pd'
_chemical_formula_sum            'C24 H18 Cl N5 Pd'
_chemical_formula_weight         518.28
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8728(9)
_cell_length_b                   10.6090(11)
_cell_length_c                   12.3959(14)
_cell_angle_alpha                73.308(4)
_cell_angle_beta                 73.136(4)
_cell_angle_gamma                88.997(4)
_cell_volume                     1066.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.383
_cell_measurement_theta_min      1.14
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark gray'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.967
_exptl_transmission_factor_min   0.437
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         3.007
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa Apex'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4995
_reflns_number_total             5361
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0170P)²+0.4681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0481
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Pd1 Pd 0.65952(2) 0.29283(2) 1.26667(2) 0.02810(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80647(6) 0.11069(4) 1.27008(4) 0.04645(10) Uani 1 1 d . . . . .
N1 N 0.53238(15) 0.44816(12) 1.26213(12) 0.0324(3) Uani 1 1 d . . . . .
N2 N 0.70751(15) 0.41920(13) 1.43907(12) 0.0335(3) Uani 1 1 d . . . . .
N3 N 0.70248(14) 0.31308(12) 1.41232(11) 0.0293(2) Uani 1 1 d . . . . .
N4 N 0.48142(18) 0.31344(14) 1.09546(13) 0.0416(3) Uani 1 1 d . . . . .
N5 N 0.60876(16) 0.28277(13) 1.12063(12) 0.0352(3) Uani 1 1 d . . . . .
C1 C 0.39254(18) 0.44603(15) 1.23644(14) 0.0345(3) Uani 1 1 d . . . . .
C2 C 0.2639(2) 0.51198(17) 1.28707(16) 0.0416(4) Uani 1 1 d . . . . .
H2 H 0.276546 0.562057 1.334750 0.050 Uiso 1 1 calc R . . . .
C3 C 0.1209(2) 0.5035(2) 1.26718(18) 0.0521(5) Uani 1 1 d . . . . .
H3 H 0.037992 0.547196 1.302390 0.063 Uiso 1 1 calc R . . . .
C4 C 0.0972(2) 0.4313(2) 1.1958(2) 0.0585(5) Uani 1 1 d . . . . .
H4 H -0.001301 0.424910 1.184617 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2194(2) 0.3698(2) 1.14219(19) 0.0526(5) Uani 1 1 d . . . . .
H5 H 0.204901 0.324357 1.091613 0.063 Uiso 1 1 calc R . . . .
C6 C 0.3682(2) 0.37375(17) 1.16197(15) 0.0394(3) Uani 1 1 d . . . . .
C7 C 0.7162(2) 0.22770(18) 1.03693(14) 0.0421(4) Uani 1 1 d . . . . .
C8 C 0.6604(3) 0.1364(2) 0.9952(2) 0.0626(6) Uani 1 1 d . . . . .
H8 H 0.552878 0.112878 1.017249 0.075 Uiso 1 1 calc R . . . .
C9 C 0.7678(4) 0.0807(3) 0.9199(3) 0.0862(9) Uani 1 1 d . . . . .
H9 H 0.732155 0.018817 0.891227 0.103 Uiso 1 1 calc R . . . .
C10 C 0.9251(4) 0.1154(3) 0.8873(2) 0.0841(9) Uani 1 1 d . . . . .
H10 H 0.996302 0.075319 0.838315 0.101 Uiso 1 1 calc R . . . .
C11 C 0.9792(3) 0.2089(3) 0.9263(2) 0.0709(7) Uani 1 1 d . . . . .
H11 H 1.086377 0.234747 0.901135 0.085 Uiso 1 1 calc R . . . .
C12 C 0.8747(2) 0.2650(2) 1.00283(17) 0.0525(5) Uani 1 1 d . . . . .
H12 H 0.911029 0.327093 1.030947 0.063 Uiso 1 1 calc R . . . .
C13 C 0.58390(17) 0.55321(15) 1.28930(14) 0.0331(3) Uani 1 1 d . . . . .
C14 C 0.5556(2) 0.68360(16) 1.23360(16) 0.0429(4) Uani 1 1 d . . . . .
H14 H 0.501475 0.698301 1.177639 0.051 Uiso 1 1 calc R . . . .
C15 C 0.6064(2) 0.78906(17) 1.26034(19) 0.0508(5) Uani 1 1 d . . . . .
H15 H 0.587120 0.873890 1.221425 0.061 Uiso 1 1 calc R . . . .
C16 C 0.6860(2) 0.77174(17) 1.34431(19) 0.0502(5) Uani 1 1 d . . . . .
H16 H 0.718093 0.843964 1.362611 0.060 Uiso 1 1 calc R . . . .
C17 C 0.7163(2) 0.64750(17) 1.39950(17) 0.0425(4) Uani 1 1 d . . . . .
H17 H 0.768201 0.635300 1.456614 0.051 Uiso 1 1 calc R . . . .
C18 C 0.67033(18) 0.53664(15) 1.37165(14) 0.0335(3) Uani 1 1 d . . . . .
C19 C 0.74381(18) 0.20212(15) 1.49566(13) 0.0317(3) Uani 1 1 d . . . . .
C20 C 0.6478(2) 0.08757(16) 1.54114(16) 0.0409(4) Uani 1 1 d . . . . .
H20 H 0.555858 0.082410 1.520440 0.049 Uiso 1 1 calc R . . . .
C21 C 0.6893(3) -0.02018(18) 1.61819(17) 0.0510(4) Uani 1 1 d . . . . .
H21 H 0.623874 -0.097592 1.650916 0.061 Uiso 1 1 calc R . . . .
C22 C 0.8269(3) -0.0129(2) 1.64636(18) 0.0562(5) Uani 1 1 d . . . . .
H22 H 0.855927 -0.086067 1.696668 0.067 Uiso 1 1 calc R . . . .
C23 C 0.9213(3) 0.1017(2) 1.6004(2) 0.0602(5) Uani 1 1 d . . . . .
H23 H 1.014422 0.106039 1.619782 0.072 Uiso 1 1 calc R . . . .
C24 C 0.8801(2) 0.21144(19) 1.52564(17) 0.0465(4) Uani 1 1 d . . . . .
H24 H 0.943201 0.290036 1.496118 0.056 Uiso 1 1 calc R . . . .


_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
Pd1 Cl1 2.3092(4) . ?
Pd1 N1 1.9774(12) . ?
Pd1 N3 2.0190(12) . ?
Pd1 N5 2.0191(13) . ?
N1 C1 1.3696(19) . ?
N1 C13 1.374(2) . ?
N2 N3 1.2666(17) . ?
N2 C18 1.381(2) . ?
N3 C19 1.4469(19) . ?
N4 N5 1.2701(19) . ?
N4 C6 1.378(2) . ?
N5 C7 1.443(2) . ?
C1 C2 1.412(2) . ?
C1 C6 1.419(2) . ?
C2 C3 1.370(2) . ?
C3 C4 1.385(3) . ?
C4 C5 1.360(3) . ?
C5 C6 1.414(2) . ?
C7 C8 1.380(3) . ?
C7 C12 1.375(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.361(4) . ?
C10 C11 1.369(4) . ?
C11 C12 1.382(3) . ?
C13 C14 1.412(2) . ?
C13 C18 1.417(2) . ?
C14 C15 1.372(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.362(3) . ?
C17 C18 1.414(2) . ?
C19 C20 1.373(2) . ?
C19 C24 1.377(2) . ?
C20 C21 1.385(2) . ?
C21 C22 1.373(3) . ?
C22 C23 1.366(3) . ?
C23 C24 1.382(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
N1 Pd1 Cl1 179.18(4) . . ?
N1 Pd1 N3 88.81(5) . . ?
N1 Pd1 N5 87.59(5) . . ?
N3 Pd1 Cl1 91.99(4) . . ?
N3 Pd1 N5 176.39(5) . . ?
N5 Pd1 Cl1 91.62(4) . . ?
C1 N1 Pd1 119.15(10) . . ?
C1 N1 C13 121.81(13) . . ?
C13 N1 Pd1 118.99(10) . . ?
N3 N2 C18 121.40(13) . . ?
N2 N3 Pd1 126.74(10) . . ?
N2 N3 C19 112.10(12) . . ?
C19 N3 Pd1 121.02(9) . . ?
N5 N4 C6 121.25(14) . . ?
N4 N5 Pd1 126.16(11) . . ?
N4 N5 C7 113.05(13) . . ?
C7 N5 Pd1 120.63(10) . . ?
N1 C1 C2 121.02(15) . . ?
N1 C1 C6 121.79(14) . . ?
C2 C1 C6 117.14(15) . . ?
C3 C2 C1 121.16(18) . . ?
C2 C3 C4 121.45(18) . . ?
C5 C4 C3 119.28(17) . . ?
C4 C5 C6 121.20(19) . . ?
N4 C6 C1 126.30(15) . . ?
N4 C6 C5 113.72(16) . . ?
C5 C6 C1 119.72(16) . . ?
C8 C7 N5 120.16(18) . . ?
C12 C7 N5 118.74(16) . . ?
C12 C7 C8 121.07(18) . . ?
C7 C8 C9 118.5(2) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 120.4(2) . . ?
C10 C11 C12 120.1(2) . . ?
C7 C12 C11 119.2(2) . . ?
N1 C13 C14 120.94(15) . . ?
N1 C13 C18 122.03(13) . . ?
C14 C13 C18 117.02(15) . . ?
C15 C14 C13 121.34(17) . . ?
C14 C15 C16 121.34(17) . . ?
C17 C16 C15 119.06(17) . . ?
C16 C17 C18 121.29(18) . . ?
N2 C18 C13 127.22(14) . . ?
N2 C18 C17 112.70(15) . . ?
C17 C18 C13 119.86(15) . . ?
C20 C19 N3 119.02(14) . . ?
C20 C19 C24 121.08(15) . . ?
C24 C19 N3 119.87(14) . . ?
C19 C20 C21 119.23(16) . . ?
C22 C21 C20 120.13(18) . . ?
C23 C22 C21 119.95(17) . . ?
C22 C23 C24 120.84(18) . . ?
C19 C24 C23 118.72(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
