# 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_kg_rc30_cmnt_0992_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2338654'
loop_
_audit_author_name
_audit_author_address
'Kaushik Ghosh'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2024-05-18 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2024-05-03
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 Cl N4 Pd, C7 H8'
_chemical_formula_sum            'C27 H23 Cl N4 Pd'
_chemical_formula_weight         545.34
_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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   15.4895(3)
_cell_length_b                   9.3366(2)
_cell_length_c                   16.3909(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.1750(10)
_cell_angle_gamma                90
_cell_volume                     2276.61(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.148
_cell_measurement_theta_min      2.587
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0801 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.9505. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.111
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81204
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      80.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω 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                5106
_reflns_number_total             5661
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.069
_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)+(0.0243P)²+1.3314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.53406(2) 0.34603(2) 0.59841(2) 0.01193(4) Uani 1 1 d . . . . .
Cl1 Cl 0.43693(3) 0.26232(4) 0.67149(3) 0.02040(9) Uani 1 1 d . . . . .
N1 N 0.78345(10) 0.71471(16) 0.71598(9) 0.0186(3) Uani 1 1 d . . . . .
H1 H 0.8197(15) 0.774(2) 0.7392(14) 0.028 Uiso 1 1 d R . . . .
N2 N 0.61864(9) 0.38957(15) 0.52599(8) 0.0134(3) Uani 1 1 d . . . . .
N3 N 0.59828(9) 0.30958(15) 0.45012(9) 0.0162(3) Uani 1 1 d . . . . .
N4 N 0.47817(9) 0.21807(14) 0.49214(9) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.59337(11) 0.48098(17) 0.69222(10) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.66747(11) 0.55899(17) 0.68252(10) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.71367(12) 0.65904(17) 0.74370(11) 0.0166(3) Uani 1 1 d . . . . .
C4 C 0.68766(12) 0.68774(19) 0.81678(11) 0.0199(4) Uani 1 1 d . . . . .
H4 H 0.718224 0.756068 0.857615 0.024 Uiso 1 1 calc R . . . .
C5 C 0.61487(12) 0.61121(19) 0.82653(11) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.594833 0.627948 0.875454 0.024 Uiso 1 1 calc R . . . .
C6 C 0.56932(12) 0.50937(18) 0.76665(10) 0.0176(3) Uani 1 1 d . . . . .
H6 H 0.520525 0.458163 0.777203 0.021 Uiso 1 1 calc R . . . .
C7 C 0.71220(11) 0.55879(17) 0.61662(10) 0.0147(3) Uani 1 1 d . . . . .
C8 C 0.78264(12) 0.65479(17) 0.64038(11) 0.0168(3) Uani 1 1 d . . . . .
H8 H 0.824013 0.675566 0.608742 0.020 Uiso 1 1 calc R . . . .
C9 C 0.52366(11) 0.22175(17) 0.43366(10) 0.0146(3) Uani 1 1 d . . . . .
C10 C 0.40322(11) 0.13610(17) 0.47689(11) 0.0172(3) Uani 1 1 d . . . . .
H10 H 0.370350 0.134218 0.517916 0.021 Uiso 1 1 calc R . . . .
C11 C 0.37298(12) 0.05582(18) 0.40458(11) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.320047 -0.000447 0.395533 0.023 Uiso 1 1 calc R . . . .
C12 C 0.42144(12) 0.05832(18) 0.34453(11) 0.0189(3) Uani 1 1 d . . . . .
H12 H 0.402124 0.002405 0.294308 0.023 Uiso 1 1 calc R . . . .
C13 C 0.49725(12) 0.14187(17) 0.35815(11) 0.0174(3) Uani 1 1 d . . . . .
H13 H 0.530771 0.145460 0.317679 0.021 Uiso 1 1 calc R . . . .
C14 C 0.68706(11) 0.47616(17) 0.54080(10) 0.0145(3) Uani 1 1 d . . . . .
H14 H 0.720586 0.484285 0.500512 0.017 Uiso 1 1 calc R . . . .
C15 C 0.66428(11) 0.28968(18) 0.40449(10) 0.0147(3) Uani 1 1 d . . . . .
C16 C 0.72295(11) 0.17426(17) 0.42515(10) 0.0165(3) Uani 1 1 d . . . . .
H16 H 0.721262 0.112105 0.470569 0.020 Uiso 1 1 calc R . . . .
C17 C 0.78403(12) 0.15085(18) 0.37866(11) 0.0191(4) Uani 1 1 d . . . . .
H17 H 0.824394 0.072168 0.392213 0.023 Uiso 1 1 calc R . . . .
C18 C 0.78635(12) 0.24188(19) 0.31250(11) 0.0209(4) Uani 1 1 d . . . . .
H18 H 0.828208 0.225592 0.280738 0.025 Uiso 1 1 calc R . . . .
C19 C 0.72761(13) 0.35650(19) 0.29281(11) 0.0219(4) Uani 1 1 d . . . . .
H19 H 0.729379 0.418547 0.247369 0.026 Uiso 1 1 calc R . . . .
C20 C 0.66624(12) 0.38191(18) 0.33856(11) 0.0186(3) Uani 1 1 d . . . . .
H20 H 0.626197 0.461004 0.325060 0.022 Uiso 1 1 calc R . . . .
C21 C 0.96586(13) 0.64117(19) 0.41701(11) 0.0213(4) Uani 1 1 d . . . . .
C22 C 1.01119(13) 0.7269(2) 0.48475(12) 0.0249(4) Uani 1 1 d . . . . .
H22 H 1.074840 0.721008 0.504818 0.030 Uiso 1 1 calc R . . . .
C23 C 0.96601(15) 0.8205(2) 0.52360(13) 0.0292(4) Uani 1 1 d . . . . .
H23 H 0.998566 0.878381 0.569584 0.035 Uiso 1 1 calc R . . . .
C24 C 0.87357(16) 0.8299(2) 0.49556(14) 0.0320(5) Uani 1 1 d . . . . .
H24 H 0.842203 0.894422 0.521912 0.038 Uiso 1 1 calc R . . . .
C25 C 0.82701(14) 0.7449(2) 0.42901(14) 0.0354(5) Uani 1 1 d . . . . .
H25 H 0.763297 0.750200 0.409710 0.042 Uiso 1 1 calc R . . . .
C26 C 0.87309(14) 0.6516(2) 0.39019(13) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.840311 0.593720 0.344303 0.035 Uiso 1 1 calc R . . . .
C27 C 1.01675(15) 0.5416(2) 0.37503(13) 0.0307(4) Uani 1 1 d . . . . .
H27A H 0.974299 0.479127 0.335154 0.046 Uiso 1 1 calc GR . . . .
H27B H 1.058119 0.483062 0.418377 0.046 Uiso 1 1 calc GR . . . .
H27C H 1.050995 0.597720 0.344216 0.046 Uiso 1 1 calc GR . . . .


_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 2.3049(4) . ?
Pd1 N2 2.0390(14) . ?
Pd1 N4 2.0906(14) . ?
Pd1 C1 2.0023(16) . ?
N1 C3 1.385(2) . ?
N1 C8 1.356(2) . ?
N2 N3 1.4090(18) . ?
N2 C14 1.301(2) . ?
N3 C9 1.381(2) . ?
N3 C15 1.437(2) . ?
N4 C9 1.339(2) . ?
N4 C10 1.354(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.411(2) . ?
C2 C7 1.436(2) . ?
C3 C4 1.392(2) . ?
C4 C5 1.381(3) . ?
C5 C6 1.407(2) . ?
C7 C8 1.382(2) . ?
C7 C14 1.422(2) . ?
C9 C13 1.405(2) . ?
C10 C11 1.370(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.375(2) . ?
C15 C16 1.389(2) . ?
C15 C20 1.389(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.386(2) . ?
C18 C19 1.383(3) . ?
C19 C20 1.385(2) . ?
C21 C22 1.390(3) . ?
C21 C26 1.384(3) . ?
C21 C27 1.504(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.379(3) . ?
C24 C25 1.379(3) . ?
C25 C26 1.388(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
N2 Pd1 Cl1 171.27(4) . . ?
N2 Pd1 N4 79.22(5) . . ?
N4 Pd1 Cl1 93.47(4) . . ?
C1 Pd1 Cl1 92.32(5) . . ?
C1 Pd1 N2 95.15(6) . . ?
C1 Pd1 N4 173.93(6) . . ?
C8 N1 C3 109.60(14) . . ?
N3 N2 Pd1 112.71(10) . . ?
C14 N2 Pd1 129.61(11) . . ?
C14 N2 N3 117.68(13) . . ?
N2 N3 C15 120.74(13) . . ?
C9 N3 N2 117.16(13) . . ?
C9 N3 C15 119.97(13) . . ?
C9 N4 Pd1 113.80(11) . . ?
C9 N4 C10 118.51(14) . . ?
C10 N4 Pd1 127.68(11) . . ?
C2 C1 Pd1 116.98(12) . . ?
C6 C1 Pd1 127.83(13) . . ?
C6 C1 C2 115.19(15) . . ?
C1 C2 C3 122.09(15) . . ?
C1 C2 C7 131.66(15) . . ?
C3 C2 C7 106.25(14) . . ?
N1 C3 C2 107.63(15) . . ?
N1 C3 C4 130.50(16) . . ?
C4 C3 C2 121.87(16) . . ?
C5 C4 C3 116.18(16) . . ?
C4 C5 C6 122.40(16) . . ?
C1 C6 C5 122.25(16) . . ?
C8 C7 C2 107.20(14) . . ?
C8 C7 C14 126.93(15) . . ?
C14 C7 C2 125.86(15) . . ?
N1 C8 C7 109.31(15) . . ?
N3 C9 C13 120.65(15) . . ?
N4 C9 N3 117.00(14) . . ?
N4 C9 C13 122.34(15) . . ?
N4 C10 C11 122.53(16) . . ?
C10 C11 C12 118.68(16) . . ?
C13 C12 C11 119.88(16) . . ?
C12 C13 C9 118.04(16) . . ?
N2 C14 C7 120.71(15) . . ?
C16 C15 N3 119.03(15) . . ?
C20 C15 N3 119.85(15) . . ?
C20 C15 C16 121.07(15) . . ?
C17 C16 C15 119.21(15) . . ?
C18 C17 C16 120.22(16) . . ?
C19 C18 C17 119.88(16) . . ?
C18 C19 C20 120.80(16) . . ?
C19 C20 C15 118.82(16) . . ?
C22 C21 C27 120.59(17) . . ?
C26 C21 C22 117.52(18) . . ?
C26 C21 C27 121.89(18) . . ?
C23 C22 C21 121.64(18) . . ?
C24 C23 C22 119.93(19) . . ?
C25 C24 C23 119.51(19) . . ?
C24 C25 C26 120.10(19) . . ?
C21 C26 C25 121.29(19) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
