# 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 2022

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2067540'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2022-05-01 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Cl N O3 Pd'
_chemical_formula_weight         434.15

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'
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'

_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                   6.9450(7)
_cell_length_b                   11.0309(10)
_cell_length_c                   12.2212(12)
_cell_angle_alpha                92.607(3)
_cell_angle_beta                 105.097(3)
_cell_angle_gamma                90.210(3)
_cell_volume                     902.89(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7524
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      21.00

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_F_000             432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4277
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube X-ray source'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26759
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.728
_diffrn_reflns_theta_max         26.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3726
_reflns_number_gt                2699
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0353P)²+1.3216P] 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         3726
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Pd1 Pd 0.61732(7) 0.58464(3) 0.34282(4) 0.04539(17) Uani 1 1 d . . . . .
Cl1 Cl 0.4756(4) 0.66180(15) 0.16972(16) 0.1149(9) Uani 1 1 d . . . . .
O1 O 0.7051(6) 0.7465(3) 0.4109(3) 0.0531(10) Uani 1 1 d . . . . .
O2 O 0.5313(5) 0.4186(3) 0.2781(3) 0.0445(9) Uani 1 1 d . . . . .
O3 O 0.6250(6) 0.1010(3) 0.4410(3) 0.0528(10) Uani 1 1 d . . . . .
N1 N 0.7489(6) 0.5290(3) 0.4949(3) 0.0381(10) Uani 1 1 d . . . . .
C1 C 0.8077(8) 0.7397(4) 0.5192(5) 0.0415(12) Uani 1 1 d . . . . .
C2 C 0.8888(8) 0.8445(5) 0.5847(5) 0.0498(14) Uani 1 1 d . . . . .
H2 H 0.873562 0.920034 0.552911 0.060 Uiso 1 1 calc R U . . .
C3 C 0.9904(8) 0.8344(5) 0.6961(5) 0.0540(15) Uani 1 1 d . . . . .
H3 H 1.044448 0.904293 0.738600 0.065 Uiso 1 1 calc R U . . .
C4 C 1.0163(8) 0.7237(5) 0.7483(5) 0.0497(14) Uani 1 1 d . . . . .
C5 C 1.1239(10) 0.7143(6) 0.8721(5) 0.0678(18) Uani 1 1 d . . . . .
H5A H 1.168172 0.793553 0.904851 0.102 Uiso 1 1 calc R U . . .
H5B H 1.034773 0.680590 0.911499 0.102 Uiso 1 1 calc R U . . .
H5C H 1.236896 0.662638 0.878738 0.102 Uiso 1 1 calc R U . . .
C6 C 0.9385(8) 0.6204(5) 0.6829(5) 0.0444(13) Uani 1 1 d . . . . .
H6 H 0.955794 0.545070 0.715075 0.053 Uiso 1 1 calc R U . . .
C7 C 0.8346(7) 0.6279(4) 0.5696(4) 0.0388(12) Uani 1 1 d . . . . .
C8 C 0.7573(7) 0.4182(4) 0.5243(4) 0.0393(12) Uani 1 1 d . . . . .
H8 H 0.824933 0.402290 0.598354 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6669(7) 0.3160(4) 0.4481(4) 0.0383(12) Uani 1 1 d . . . . .
C10 C 0.5631(7) 0.3230(4) 0.3314(4) 0.0369(12) Uani 1 1 d . . . . .
C11 C 0.4924(7) 0.2089(4) 0.2706(4) 0.0392(12) Uani 1 1 d . . . . .
C12 C 0.3927(8) 0.2024(4) 0.1561(5) 0.0446(13) Uani 1 1 d . . . . .
H12 H 0.367481 0.273287 0.116777 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3308(8) 0.0924(5) 0.1001(5) 0.0489(14) Uani 1 1 d . . . . .
C14 C 0.2256(10) 0.0857(5) -0.0248(5) 0.0675(18) Uani 1 1 d . . . . .
H14A H 0.193281 0.002614 -0.049804 0.101 Uiso 1 1 calc R U . . .
H14B H 0.105293 0.131671 -0.037480 0.101 Uiso 1 1 calc R U . . .
H14C H 0.311302 0.118670 -0.066674 0.101 Uiso 1 1 calc R U . . .
C15 C 0.3697(9) -0.0125(5) 0.1607(6) 0.0568(16) Uani 1 1 d . . . . .
H15 H 0.327133 -0.086821 0.123059 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4681(9) -0.0107(4) 0.2736(5) 0.0527(15) Uani 1 1 d . . . . .
H16 H 0.493824 -0.081943 0.312410 0.063 Uiso 1 1 calc R U . . .
C17 C 0.5275(8) 0.1013(4) 0.3276(5) 0.0428(13) Uani 1 1 d . . . . .
C18 C 0.6903(8) 0.2043(5) 0.4947(5) 0.0478(14) Uani 1 1 d . . . . .
H18 H 0.758290 0.202020 0.570984 0.057 Uiso 1 1 calc R U . . .


_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 O1 1.961(3) . ?
Pd1 N1 1.972(4) . ?
Pd1 O2 1.988(3) . ?
Pd1 Cl1 2.2921(18) . ?
O1 C1 1.335(6) . ?
O2 C10 1.255(6) . ?
O3 C18 1.307(6) . ?
O3 C17 1.376(6) . ?
N1 C8 1.287(6) . ?
N1 C7 1.414(6) . ?
C1 C7 1.395(7) . ?
C1 C2 1.405(7) . ?
C2 C3 1.370(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.385(7) . ?
C4 C5 1.512(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C8 C9 1.458(6) . ?
C8 H8 0.9300 . ?
C9 C18 1.374(7) . ?
C9 C10 1.425(7) . ?
C10 C11 1.449(6) . ?
C11 C17 1.394(7) . ?
C11 C12 1.389(7) . ?
C12 C13 1.375(7) . ?
C12 H12 0.9300 . ?
C13 C15 1.392(8) . ?
C13 C14 1.509(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.370(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(7) . ?
C16 H16 0.9300 . ?
C18 H18 0.9300 . ?

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 Pd1 N1 84.31(16) . . ?
O1 Pd1 O2 178.36(15) . . ?
N1 Pd1 O2 94.06(15) . . ?
O1 Pd1 Cl1 91.89(12) . . ?
N1 Pd1 Cl1 176.08(12) . . ?
O2 Pd1 Cl1 89.75(11) . . ?
C1 O1 Pd1 110.8(3) . . ?
C10 O2 Pd1 125.4(3) . . ?
C18 O3 C17 118.6(4) . . ?
C8 N1 C7 123.6(4) . . ?
C8 N1 Pd1 125.5(3) . . ?
C7 N1 Pd1 110.9(3) . . ?
O1 C1 C7 120.4(4) . . ?
O1 C1 C2 120.9(5) . . ?
C7 C1 C2 118.8(5) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 122.7(5) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C6 C4 C3 117.8(5) . . ?
C6 C4 C5 120.0(6) . . ?
C3 C4 C5 122.2(5) . . ?
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 . . ?
C7 C6 C4 120.7(5) . . ?
C7 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
C6 C7 N1 125.7(5) . . ?
C6 C7 C1 120.7(5) . . ?
N1 C7 C1 113.6(4) . . ?
N1 C8 C9 123.8(5) . . ?
N1 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C18 C9 C10 118.8(5) . . ?
C18 C9 C8 115.5(5) . . ?
C10 C9 C8 125.7(4) . . ?
O2 C10 C9 125.5(4) . . ?
O2 C10 C11 118.3(5) . . ?
C9 C10 C11 116.3(4) . . ?
C17 C11 C12 118.4(5) . . ?
C17 C11 C10 119.4(5) . . ?
C12 C11 C10 122.2(5) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C15 118.6(5) . . ?
C12 C13 C14 120.6(5) . . ?
C15 C13 C14 120.8(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C13 122.7(5) . . ?
C16 C15 H15 118.6 . . ?
C13 C15 H15 118.6 . . ?
C15 C16 C17 117.3(5) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 H16 121.3 . . ?
O3 C17 C11 121.5(4) . . ?
O3 C17 C16 116.4(5) . . ?
C11 C17 C16 122.2(5) . . ?
O3 C18 C9 125.5(5) . . ?
O3 C18 H18 117.2 . . ?
C9 C18 H18 117.2 . . ?

_refine_diff_density_max         0.794
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.103



