# 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_exter76
_database_code_depnum_ccdc_archive 'CCDC 2326192'
loop_
_audit_author_name
_audit_author_address
'DR. UMESH KUMAR'
;Deshbandhu College, University of Delhi, Delhi
India
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H13 Cl N2 O Pd S'
_chemical_formula_sum            'C17 H13 Cl N2 O Pd S'
_chemical_formula_weight         435.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Pd'
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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.0594(5)
_cell_length_b                   10.4533(3)
_cell_length_c                   16.3019(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3247.89(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12484
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      26.8040
_cell_measurement_theta_min      2.2170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19837
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.929
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  57.00   0.50   20.00    --  -14.97  73.00 -45.00  204
  2  ω    -62.00  -4.00   0.50   20.00    --  -14.97 117.00  29.00  116
  3  ω     40.00  85.00   0.50   20.00    --   16.22  49.00 160.00   90
  4  ω    -33.00  21.00   0.50   20.00    --  -14.97 -94.00  90.00  108
  5  ω    -32.00  -6.00   0.50   20.00    --  -14.97 -94.00  60.00   52
  6  ω    -37.00  22.00   0.50   20.00    --  -14.97 -94.00 -30.00  118
  7  ω      8.00  36.00   0.50   20.00    --   16.22-117.00 -58.00   56
  8  ω    -30.00  21.00   0.50   20.00    --  -14.97 -94.00-180.00  102
  9  ω      1.00  84.00   0.50   20.00    --   16.22  61.00-180.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0008642000
_diffrn_orient_matrix_UB_12      0.0196783000
_diffrn_orient_matrix_UB_13      -0.0416367000
_diffrn_orient_matrix_UB_21      -0.0221503000
_diffrn_orient_matrix_UB_22      0.0518581000
_diffrn_orient_matrix_UB_23      0.0107556000
_diffrn_orient_matrix_UB_31      0.0298691000
_diffrn_orient_matrix_UB_32      0.0390837000
_diffrn_orient_matrix_UB_33      0.0067741000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2843
_reflns_number_total             3391
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.473
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+13.5905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1822
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C10) = Uanis(Pd1)
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
;
_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
C1 C 0.4326(4) 0.4702(11) 0.5771(5) 0.086(3) Uani 1 1 d . . . . .
H1 H 0.408962 0.397091 0.559910 0.103 Uiso 1 1 calc R U . . .
C2 C 0.4057(6) 0.5918(15) 0.5570(7) 0.109(4) Uani 1 1 d . . . . .
H2 H 0.363475 0.597742 0.528760 0.131 Uiso 1 1 calc R U . . .
C3 C 0.4389(7) 0.6957(14) 0.5772(9) 0.119(5) Uani 1 1 d . . . . .
H3 H 0.421338 0.774636 0.560762 0.143 Uiso 1 1 calc R U . . .
C4 C 0.5027(6) 0.6899(9) 0.6250(7) 0.091(3) Uani 1 1 d . . . . .
C5 C 0.5260(4) 0.5646(8) 0.6438(5) 0.067(2) Uani 1 1 d . . . . .
C6 C 0.5421(8) 0.7947(10) 0.6530(10) 0.128(7) Uani 1 1 d . . . . .
H6 H 0.526783 0.877128 0.641057 0.154 Uiso 1 1 calc R U . . .
C7 C 0.6018(7) 0.7792(10) 0.6967(9) 0.103(4) Uani 1 1 d . . . . .
H7 H 0.627383 0.849733 0.714427 0.124 Uiso 1 1 calc R U . . .
C8 C 0.6239(5) 0.6562(9) 0.7147(6) 0.085(3) Uani 1 1 d . . . . .
H8 H 0.663937 0.646513 0.746822 0.102 Uiso 1 1 calc R U . . .
C9 C 0.5908(4) 0.5494(7) 0.6884(4) 0.0576(16) Uani 1 1 d . . . . .
C10 C 0.6668(3) 0.3830(6) 0.7403(4) 0.0508(2) Uani 1 1 d . . . . .
C11 C 0.6690(4) 0.2386(7) 0.7573(4) 0.0639(18) Uani 1 1 d . . . . .
H11A H 0.652903 0.223937 0.812929 0.077 Uiso 1 1 calc R U . . .
H11B H 0.717394 0.210345 0.754237 0.077 Uiso 1 1 calc R U . . .
C12 C 0.6702(3) 0.1358(6) 0.5982(4) 0.0507(14) Uani 1 1 d . . . . .
C13 C 0.7291(4) 0.2116(8) 0.5857(5) 0.072(2) Uani 1 1 d . . . . .
H13 H 0.743889 0.270198 0.625010 0.086 Uiso 1 1 calc R U . . .
C14 C 0.7649(5) 0.1967(9) 0.5126(6) 0.087(3) Uani 1 1 d . . . . .
H14 H 0.804700 0.246395 0.503808 0.104 Uiso 1 1 calc R U . . .
C15 C 0.7457(5) 0.1157(9) 0.4545(5) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.771288 0.109557 0.406086 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6866(4) 0.0398(8) 0.4670(5) 0.071(2) Uani 1 1 d . . . . .
H16 H 0.672054 -0.016936 0.426413 0.086 Uiso 1 1 calc R U . . .
C17 C 0.6493(4) 0.0488(7) 0.5400(4) 0.0616(17) Uani 1 1 d . . . . .
H17 H 0.610712 -0.003579 0.549343 0.074 Uiso 1 1 calc R U . . .
Cl1 Cl 0.46247(10) 0.1537(3) 0.59503(15) 0.0845(7) Uani 1 1 d . . . . .
N1 N 0.4906(3) 0.4590(6) 0.6197(4) 0.0602(14) Uani 1 1 d . . . . .
N2 N 0.6120(3) 0.4077(5) 0.6997(3) 0.0508(2) Uani 1 1 d . . . . .
O1 O 0.7172(3) 0.4485(5) 0.7608(3) 0.0745(15) Uani 1 1 d . . . . .
Pd1 Pd 0.54038(2) 0.29681(5) 0.65306(3) 0.0508(2) Uani 1 1 d . . . . .
S1 S 0.61785(9) 0.14208(17) 0.68966(11) 0.0567(4) 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 H1 0.9300 . ?
C1 C2 1.409(15) . ?
C1 N1 1.311(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.299(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.44(2) . ?
C4 C5 1.417(11) . ?
C4 C6 1.406(19) . ?
C5 C9 1.442(11) . ?
C5 N1 1.352(11) . ?
C6 H6 0.9300 . ?
C6 C7 1.352(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.353(11) . ?
C9 N2 1.547(9) . ?
C10 C11 1.535(10) . ?
C10 N2 1.263(8) . ?
C10 O1 1.225(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 S1 1.784(8) . ?
C12 C13 1.390(10) . ?
C12 C17 1.374(10) . ?
C12 S1 1.795(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.322(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(10) . ?
C17 H17 0.9300 . ?
Cl1 Pd1 2.310(2) . ?
N1 Pd1 2.018(6) . ?
N2 Pd1 1.945(5) . ?
Pd1 S1 2.2699(18) . ?

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 H1 119.7 . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.6(11) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(11) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(10) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 114.8(11) . . ?
C6 C4 C3 126.4(11) . . ?
C6 C4 C5 118.8(11) . . ?
C4 C5 C9 118.7(9) . . ?
N1 C5 C4 122.3(9) . . ?
N1 C5 C9 119.0(7) . . ?
C4 C6 H6 119.1 . . ?
C7 C6 C4 121.9(10) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.7(11) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 118.1 . . ?
C9 C8 C7 123.8(11) . . ?
C9 C8 H8 118.1 . . ?
C5 C9 N2 112.9(6) . . ?
C8 C9 C5 118.0(8) . . ?
C8 C9 N2 129.1(7) . . ?
N2 C10 C11 108.5(6) . . ?
O1 C10 C11 118.6(6) . . ?
O1 C10 N2 132.6(7) . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C10 C11 S1 115.5(5) . . ?
H11A C11 H11B 107.5 . . ?
S1 C11 H11A 108.4 . . ?
S1 C11 H11B 108.4 . . ?
C13 C12 S1 123.4(5) . . ?
C17 C12 C13 120.7(6) . . ?
C17 C12 S1 115.9(5) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.5(7) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 118.2 . . ?
C15 C14 C13 123.6(8) . . ?
C15 C14 H14 118.2 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(7) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.3(7) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C1 N1 C5 120.2(8) . . ?
C1 N1 Pd1 127.9(7) . . ?
C5 N1 Pd1 111.9(5) . . ?
C9 N2 Pd1 109.9(4) . . ?
C10 N2 C9 118.3(6) . . ?
C10 N2 Pd1 131.6(5) . . ?
N1 Pd1 Cl1 97.6(2) . . ?
N1 Pd1 S1 167.31(18) . . ?
N2 Pd1 Cl1 175.37(17) . . ?
N2 Pd1 N1 86.3(3) . . ?
N2 Pd1 S1 82.25(17) . . ?
S1 Pd1 Cl1 93.69(9) . . ?
C11 S1 C12 103.3(3) . . ?
C11 S1 Pd1 96.6(3) . . ?
C12 S1 Pd1 99.7(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
C1 C2 C3 C4 -3.4(18) . . . . ?
C2 C1 N1 C5 -1.1(12) . . . . ?
C2 C1 N1 Pd1 -178.2(6) . . . . ?
C2 C3 C4 C5 2.4(15) . . . . ?
C2 C3 C4 C6 -177.8(11) . . . . ?
C3 C4 C5 C9 177.5(7) . . . . ?
C3 C4 C5 N1 -0.8(11) . . . . ?
C3 C4 C6 C7 -179.3(11) . . . . ?
C4 C5 C9 C8 4.3(10) . . . . ?
C4 C5 C9 N2 -176.3(6) . . . . ?
C4 C5 N1 C1 0.2(10) . . . . ?
C4 C5 N1 Pd1 177.8(6) . . . . ?
C4 C6 C7 C8 -0.5(18) . . . . ?
C5 C4 C6 C7 0.5(16) . . . . ?
C5 C9 N2 C10 -177.7(5) . . . . ?
C5 C9 N2 Pd1 -2.5(6) . . . . ?
C6 C4 C5 C9 -2.4(12) . . . . ?
C6 C4 C5 N1 179.4(8) . . . . ?
C6 C7 C8 C9 2.6(17) . . . . ?
C7 C8 C9 C5 -4.5(13) . . . . ?
C7 C8 C9 N2 176.2(8) . . . . ?
C8 C9 N2 C10 1.6(10) . . . . ?
C8 C9 N2 Pd1 176.8(7) . . . . ?
C9 C5 N1 C1 -178.0(6) . . . . ?
C9 C5 N1 Pd1 -0.5(7) . . . . ?
C10 C11 S1 C12 77.0(6) . . . . ?
C10 C11 S1 Pd1 -24.7(5) . . . . ?
C11 C10 N2 C9 169.1(5) . . . . ?
C11 C10 N2 Pd1 -4.9(8) . . . . ?
C12 C13 C14 C15 0.6(15) . . . . ?
C13 C12 C17 C16 -1.9(11) . . . . ?
C13 C12 S1 C11 -10.1(7) . . . . ?
C13 C12 S1 Pd1 89.1(6) . . . . ?
C13 C14 C15 C16 -0.5(16) . . . . ?
C14 C15 C16 C17 -0.8(14) . . . . ?
C15 C16 C17 C12 2.0(12) . . . . ?
C17 C12 C13 C14 0.7(12) . . . . ?
C17 C12 S1 C11 169.0(5) . . . . ?
C17 C12 S1 Pd1 -91.8(5) . . . . ?
N1 C1 C2 C3 2.8(16) . . . . ?
N1 C5 C9 C8 -177.4(7) . . . . ?
N1 C5 C9 N2 2.0(8) . . . . ?
N2 C10 C11 S1 21.5(7) . . . . ?
O1 C10 C11 S1 -153.1(6) . . . . ?
O1 C10 N2 C9 -17.4(10) . . . . ?
O1 C10 N2 Pd1 168.7(6) . . . . ?
S1 C12 C13 C14 179.7(7) . . . . ?
S1 C12 C17 C16 179.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.487
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# 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_exter67
_database_code_depnum_ccdc_archive 'CCDC 2326198'
loop_
_audit_author_name
_audit_author_address
'DR. UMESH KUMAR'
;Deshbandhu College, University of Delhi, Delhi
India
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Cl N2 O2 Pd S'
_chemical_formula_sum            'C18 H15 Cl N2 O2 Pd S'
_chemical_formula_weight         465.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Pd'
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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.03180(10)
_cell_length_b                   15.5130(4)
_cell_length_c                   21.8863(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.618(2)
_cell_angle_gamma                90
_cell_volume                     1702.86(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14178
_cell_measurement_temperature    293.00(16)
_cell_measurement_theta_max      26.7780
_cell_measurement_theta_min      2.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.942
_diffrn_reflns_theta_min         1.867
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  22.00   0.50   15.00    --  -14.97 -94.00   0.00  118
  2  ω    -19.00  51.00   0.50   15.00    --   16.22 -94.00  60.00  140
  3  ω     13.00  74.00   0.50   15.00    --   16.22-130.00  72.00  122
  4  ω     46.00  72.00   0.50   15.00    --   16.22  30.00 150.00   52
  5  ω     -6.00  37.00   0.50   15.00    --   16.22  30.00 150.00   86
  6  ω    -39.00 -14.00   0.50   15.00    --   16.22 130.00 142.85   50
  7  ω    -72.00 -13.00   0.50   15.00    --  -14.97 130.00 144.00  118
  8  ω     18.00  79.00   0.50   15.00    --   16.22-139.00-101.00  122
  9  ω      9.00  41.00   0.50   15.00    --   16.22 -61.00-150.00   64
 10  ω     13.00  71.00   0.50   15.00    --   16.22-125.00-180.00  116
 11  ω    -34.00   7.00   0.50   15.00    --   16.22 -94.00-180.00   82
 12  ω    -52.00 -12.00   0.50   15.00    --   16.22 -61.00-150.00   80
 13  ω    -89.00  10.00   0.50   15.00    --  -14.97 -30.00-150.00  198
 14  ω    -39.00  55.00   0.50   15.00    --  -14.97  45.00 -90.00  188
 15  ω    -78.00 -17.00   0.50   15.00    --  -14.97 139.00 -41.00  122
 16  ω    -88.00  16.00   0.50   15.00    --  -14.97 -77.00  60.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201071000
_diffrn_orient_matrix_UB_12      -0.0146342000
_diffrn_orient_matrix_UB_13      0.0307536000
_diffrn_orient_matrix_UB_21      -0.0010180000
_diffrn_orient_matrix_UB_22      0.0432637000
_diffrn_orient_matrix_UB_23      0.0104504000
_diffrn_orient_matrix_UB_31      -0.1398942000
_diffrn_orient_matrix_UB_32      -0.0024100000
_diffrn_orient_matrix_UB_33      0.0017005000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3079
_reflns_number_total             3571
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -1.285
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0740P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2) = Uanis(C10)
Uanis(C10) = Uanis(N2)
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.6143(6) -0.0091(2) 0.43031(15) 0.0413(8) Uani 1 1 d . . . . .
H1 H 0.762755 0.003949 0.456763 0.050 Uiso 1 1 calc R U . . .
C2 C 0.4856(7) -0.0880(2) 0.43654(18) 0.0510(9) Uani 1 1 d . . . . .
H2 H 0.548043 -0.126757 0.466752 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2690(7) -0.1075(2) 0.39826(18) 0.0500(9) Uani 1 1 d . . . . .
H3 H 0.180805 -0.159525 0.402887 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1765(6) -0.0505(2) 0.35190(17) 0.0386(7) Uani 1 1 d . . . . .
C5 C 0.3164(5) 0.0275(2) 0.34743(15) 0.0340(7) Uani 1 1 d . . . . .
C6 C -0.0414(6) -0.0673(2) 0.31036(17) 0.0451(9) Uani 1 1 d . . . . .
H6 H -0.135190 -0.118755 0.312537 0.054 Uiso 1 1 calc R U . . .
C7 C -0.1166(6) -0.0076(2) 0.26625(17) 0.0460(9) Uani 1 1 d . . . . .
H7 H -0.264643 -0.018789 0.239199 0.055 Uiso 1 1 calc R U . . .
C8 C 0.0231(5) 0.0701(2) 0.26059(15) 0.0415(8) Uani 1 1 d . . . . .
H8 H -0.032075 0.109131 0.229875 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2405(5) 0.0885(2) 0.30028(14) 0.0342(7) Uani 1 1 d . . . . .
C10 C 0.3938(5) 0.2203(2) 0.25494(15) 0.0356(5) Uani 1 1 d . . . . .
C11 C 0.6171(6) 0.2866(2) 0.26038(16) 0.0427(8) Uani 1 1 d . . . . .
H11A H 0.541688 0.342503 0.249143 0.051 Uiso 1 1 calc R U . . .
H11B H 0.743503 0.272333 0.230754 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6146(6) 0.3774(2) 0.37104(15) 0.0377(7) Uani 1 1 d . . . . .
C13 C 0.6768(6) 0.4623(2) 0.35953(17) 0.0471(9) Uani 1 1 d . . . . .
H13 H 0.813143 0.474315 0.334566 0.057 Uiso 1 1 calc R U . . .
C14 C 0.5444(7) 0.5282(2) 0.38364(17) 0.0475(8) Uani 1 1 d . . . . .
H14 H 0.586029 0.584666 0.373810 0.057 Uiso 1 1 calc R U . . .
C15 C 0.3464(6) 0.5123(2) 0.42303(18) 0.0466(8) Uani 1 1 d . . . . .
C16 C 0.2857(6) 0.4269(2) 0.43594(17) 0.0490(9) Uani 1 1 d . . . . .
H16 H 0.154301 0.414880 0.462251 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4181(6) 0.3600(2) 0.41015(16) 0.0420(8) Uani 1 1 d . . . . .
H17 H 0.375599 0.303241 0.418998 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2454(11) 0.6596(2) 0.4356(3) 0.0874(17) Uani 1 1 d . . . . .
H18A H 0.218592 0.668189 0.392065 0.131 Uiso 1 1 calc R U . . .
H18B H 0.425026 0.674926 0.449457 0.131 Uiso 1 1 calc R U . . .
H18C H 0.123258 0.695217 0.455770 0.131 Uiso 1 1 calc R U . . .
Cl1 Cl 0.99598(18) 0.16901(6) 0.45361(5) 0.0479(3) Uani 1 1 d . . . . .
N1 N 0.5305(4) 0.04785(16) 0.38759(12) 0.0329(6) Uani 1 1 d . . . . .
N2 N 0.4076(5) 0.16171(15) 0.30113(14) 0.0356(5) Uani 1 1 d . . . . .
O1 O 0.2333(5) 0.22249(17) 0.21025(12) 0.0558(7) Uani 1 1 d . . . . .
O2 O 0.2002(5) 0.57235(18) 0.44938(14) 0.0675(8) Uani 1 1 d . . . . .
Pd1 Pd 0.68066(4) 0.16578(2) 0.37084(2) 0.03294(13) Uani 1 1 d . . . . .
S1 S 0.79885(14) 0.29623(6) 0.33551(4) 0.0394(2) 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 H1 0.9300 . ?
C1 C2 1.396(5) . ?
C1 N1 1.330(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.397(5) . ?
C4 C5 1.407(4) . ?
C4 C6 1.391(5) . ?
C5 C9 1.429(4) . ?
C5 N1 1.371(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.406(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C9 N2 1.413(4) . ?
C10 C11 1.521(4) . ?
C10 N2 1.357(4) . ?
C10 O1 1.218(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 S1 1.822(4) . ?
C12 C13 1.382(5) . ?
C12 C17 1.385(4) . ?
C12 S1 1.779(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(5) . ?
C15 C16 1.394(5) . ?
C15 O2 1.345(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O2 1.410(4) . ?
Cl1 Pd1 2.3107(10) . ?
N1 Pd1 2.024(2) . ?
N2 Pd1 1.970(3) . ?
Pd1 S1 2.2629(9) . ?

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 H1 119.1 . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 117.1(3) . . ?
C6 C4 C3 123.7(3) . . ?
C6 C4 C5 119.2(3) . . ?
C4 C5 C9 120.9(3) . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C9 117.4(3) . . ?
C4 C6 H6 120.3 . . ?
C7 C6 C4 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.1(3) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C5 118.3(3) . . ?
C8 C9 N2 128.3(3) . . ?
N2 C9 C5 113.5(3) . . ?
N2 C10 C11 113.7(3) . . ?
O1 C10 C11 118.8(3) . . ?
O1 C10 N2 127.4(3) . . ?
C10 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C10 C11 S1 116.1(2) . . ?
H11A C11 H11B 107.4 . . ?
S1 C11 H11A 108.3 . . ?
S1 C11 H11B 108.3 . . ?
C13 C12 C17 118.8(3) . . ?
C13 C12 S1 117.5(2) . . ?
C17 C12 S1 123.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.2(3) . . ?
O2 C15 C14 126.0(3) . . ?
O2 C15 C16 115.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Pd1 128.8(2) . . ?
C5 N1 Pd1 112.2(2) . . ?
C9 N2 Pd1 114.4(2) . . ?
C10 N2 C9 122.3(3) . . ?
C10 N2 Pd1 123.1(2) . . ?
C15 O2 C18 118.0(3) . . ?
N1 Pd1 Cl1 96.91(8) . . ?
N1 Pd1 S1 169.23(8) . . ?
N2 Pd1 Cl1 178.95(8) . . ?
N2 Pd1 N1 82.18(10) . . ?
N2 Pd1 S1 87.15(7) . . ?
S1 Pd1 Cl1 93.77(3) . . ?
C11 S1 Pd1 96.23(11) . . ?
C12 S1 C11 102.17(16) . . ?
C12 S1 Pd1 108.83(11) . . ?

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
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C1 N1 C5 -1.9(5) . . . . ?
C2 C1 N1 Pd1 179.1(2) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C2 C3 C4 C6 178.7(3) . . . . ?
C3 C4 C5 C9 178.2(3) . . . . ?
C3 C4 C5 N1 -1.5(4) . . . . ?
C3 C4 C6 C7 -179.7(3) . . . . ?
C4 C5 C9 C8 1.8(4) . . . . ?
C4 C5 C9 N2 -177.9(3) . . . . ?
C4 C5 N1 C1 2.7(4) . . . . ?
C4 C5 N1 Pd1 -178.1(2) . . . . ?
C4 C6 C7 C8 1.3(5) . . . . ?
C5 C4 C6 C7 -0.4(5) . . . . ?
C5 C9 N2 C10 169.8(3) . . . . ?
C5 C9 N2 Pd1 -5.1(3) . . . . ?
C6 C4 C5 C9 -1.1(4) . . . . ?
C6 C4 C5 N1 179.2(3) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C5 -0.9(4) . . . . ?
C7 C8 C9 N2 178.7(3) . . . . ?
C8 C9 N2 C10 -9.9(5) . . . . ?
C8 C9 N2 Pd1 175.3(2) . . . . ?
C9 C5 N1 C1 -177.0(2) . . . . ?
C9 C5 N1 Pd1 2.2(3) . . . . ?
C10 C11 S1 C12 -90.8(3) . . . . ?
C10 C11 S1 Pd1 20.0(3) . . . . ?
C11 C10 N2 C9 -171.5(3) . . . . ?
C11 C10 N2 Pd1 2.9(4) . . . . ?
C12 C13 C14 C15 2.5(6) . . . . ?
C13 C12 C17 C16 1.1(5) . . . . ?
C13 C12 S1 C11 -84.8(3) . . . . ?
C13 C12 S1 Pd1 174.2(2) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C13 C14 C15 O2 -179.4(4) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C14 C15 O2 C18 1.2(6) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C16 C15 O2 C18 -177.1(4) . . . . ?
C17 C12 C13 C14 -2.4(5) . . . . ?
C17 C12 S1 C11 96.6(3) . . . . ?
C17 C12 S1 Pd1 -4.4(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 C5 C9 C8 -178.5(2) . . . . ?
N1 C5 C9 N2 1.8(4) . . . . ?
N2 C10 C11 S1 -17.1(4) . . . . ?
O1 C10 C11 S1 165.8(3) . . . . ?
O1 C10 N2 C9 5.3(5) . . . . ?
O1 C10 N2 Pd1 179.7(3) . . . . ?
O2 C15 C16 C17 178.3(3) . . . . ?
S1 C12 C13 C14 178.8(3) . . . . ?
S1 C12 C17 C16 179.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 9.980
_oxdiff_exptl_absorpt_empirical_full_min 0.376
####################################################################### 
# 
# 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_dt-352_auto(1)
_database_code_depnum_ccdc_archive 'CCDC 2326197'
loop_
_audit_author_name
_audit_author_address
'DR. UMESH KUMAR'
;Deshbandhu College, University of Delhi, Delhi
India
;
_audit_update_record             
;
2024-01-17 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Cl N2 O Pd S'
_chemical_formula_sum            'C18 H15 Cl N2 O Pd S'
_chemical_formula_weight         449.23
_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'
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'
S S 0.1246 0.1234 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.9827(2)
_cell_length_b                   14.6414(6)
_cell_length_c                   23.7667(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.462(4)
_cell_angle_gamma                90
_cell_volume                     1726.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7050
_cell_measurement_theta_min      3.2750
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.273
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '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                3148
_reflns_number_total             3512
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0244
_refine_ls_restrained_S_all      1.068
_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)+(0.0189P)²+0.9169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C16(H16),
 C17(H17)
1.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.19969(3) 0.33328(2) 0.62493(2) 0.04677(8) Uani 1 1 d . . . . .
Cl1 Cl -0.50464(15) 0.32397(5) 0.54565(3) 0.06994(19) Uani 1 1 d . . . . .
S1 S -0.32875(13) 0.19789(5) 0.66000(3) 0.05484(16) Uani 1 1 d . . . . .
O1 O 0.2295(4) 0.28186(13) 0.77826(8) 0.0708(5) Uani 1 1 d . . . . .
N1 N -0.0382(4) 0.45638(13) 0.60749(8) 0.0477(4) Uani 1 1 d . . . . .
N2 N 0.0672(4) 0.34016(12) 0.69159(8) 0.0468(4) Uani 1 1 d . . . . .
C1 C -0.1126(5) 0.51356(17) 0.56567(11) 0.0572(6) Uani 1 1 d . . . . .
H1 H -0.261508 0.499050 0.540673 0.069 Uiso 1 1 calc R U . . .
C2 C 0.0254(7) 0.59481(19) 0.55796(13) 0.0695(7) Uani 1 1 d . . . . .
H2 H -0.031092 0.633515 0.528129 0.083 Uiso 1 1 calc R U . . .
C3 C 0.2419(6) 0.61702(18) 0.59410(13) 0.0669(7) Uani 1 1 d . . . . .
H3 H 0.336301 0.670589 0.588606 0.080 Uiso 1 1 calc R U . . .
C4 C 0.3257(5) 0.55931(17) 0.64017(11) 0.0543(6) Uani 1 1 d . . . . .
C5 C 0.1768(4) 0.47838(15) 0.64560(10) 0.0466(5) Uani 1 1 d . . . . .
C6 C 0.5441(5) 0.57820(18) 0.68058(12) 0.0617(7) Uani 1 1 d . . . . .
H6 H 0.644830 0.631227 0.677876 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6065(5) 0.51843(19) 0.72351(12) 0.0631(7) Uani 1 1 d . . . . .
H7 H 0.751980 0.531237 0.749800 0.076 Uiso 1 1 calc R U . . .
C8 C 0.4587(5) 0.43789(18) 0.72956(11) 0.0559(6) Uani 1 1 d . . . . .
H8 H 0.507472 0.398535 0.759513 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2421(4) 0.41689(15) 0.69141(10) 0.0462(5) Uani 1 1 d . . . . .
C10 C 0.0727(5) 0.28159(16) 0.73555(10) 0.0524(6) Uani 1 1 d . . . . .
C11 C -0.1541(6) 0.21201(19) 0.73048(11) 0.0581(6) Uani 1 1 d . . . . .
H11A H -0.299(6) 0.2313(19) 0.7529(12) 0.068(8) Uiso 1 1 d . . . . .
H11B H -0.090(6) 0.155(2) 0.7429(14) 0.082(10) Uiso 1 1 d . . . . .
C12 C -0.1326(5) 0.11062(17) 0.63106(10) 0.0526(5) Uani 1 1 d . . . . .
C13 C -0.1649(7) 0.0218(2) 0.64933(14) 0.0740(8) Uani 1 1 d . . . . .
H13 H -0.283849 0.009762 0.676266 0.089 Uiso 1 1 calc R U . . .
C14 C -0.0235(8) -0.0483(2) 0.62812(15) 0.0804(9) Uani 1 1 d . . . . .
H14 H -0.043367 -0.107083 0.641955 0.097 Uiso 1 1 calc R U . . .
C15 C 0.1461(7) -0.0340(2) 0.58714(14) 0.0761(8) Uani 1 1 d . . . . .
C16 C 0.1752(7) 0.0543(2) 0.56876(15) 0.0842(10) Uani 1 1 d . . . . .
H16 H 0.290084 0.065633 0.540932 0.101 Uiso 1 1 calc R U . . .
C17 C 0.0387(6) 0.12664(19) 0.59039(13) 0.0656(7) Uani 1 1 d . . . . .
H17 H 0.063223 0.185695 0.577401 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2964(9) -0.1132(3) 0.5637(2) 0.1182(15) Uani 1 1 d . . . . .
H18A H 0.402140 -0.143557 0.593962 0.177 Uiso 1 1 calc R U . . .
H18B H 0.412911 -0.090723 0.536849 0.177 Uiso 1 1 calc R U . . .
H18C H 0.169405 -0.155474 0.545297 0.177 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 Cl1 2.3093(7) . ?
Pd1 S1 2.2670(7) . ?
Pd1 N1 2.0326(19) . ?
Pd1 N2 1.972(2) . ?
S1 C11 1.824(3) . ?
S1 C12 1.786(3) . ?
O1 C10 1.220(3) . ?
N1 C1 1.325(3) . ?
N1 C5 1.374(3) . ?
N2 C9 1.422(3) . ?
N2 C10 1.350(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.353(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.414(4) . ?
C4 C5 1.410(3) . ?
C4 C6 1.409(4) . ?
C5 C9 1.426(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.357(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.405(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(3) . ?
C10 C11 1.518(4) . ?
C11 H11A 0.98(3) . ?
C11 H11B 0.93(3) . ?
C12 C13 1.385(4) . ?
C12 C17 1.369(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(5) . ?
C15 C16 1.376(5) . ?
C15 C18 1.516(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
S1 Pd1 Cl1 93.48(3) . . ?
N1 Pd1 Cl1 97.38(6) . . ?
N1 Pd1 S1 169.11(6) . . ?
N2 Pd1 Cl1 178.69(6) . . ?
N2 Pd1 S1 86.70(6) . . ?
N2 Pd1 N1 82.46(8) . . ?
C11 S1 Pd1 96.39(9) . . ?
C12 S1 Pd1 107.41(8) . . ?
C12 S1 C11 101.76(13) . . ?
C1 N1 Pd1 128.71(18) . . ?
C1 N1 C5 119.4(2) . . ?
C5 N1 Pd1 111.86(15) . . ?
C9 N2 Pd1 113.86(14) . . ?
C10 N2 Pd1 123.50(17) . . ?
C10 N2 C9 122.5(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 117.0(3) . . ?
C6 C4 C3 124.2(3) . . ?
C6 C4 C5 118.8(2) . . ?
N1 C5 C4 121.4(2) . . ?
N1 C5 C9 117.5(2) . . ?
C4 C5 C9 121.1(2) . . ?
C4 C6 H6 120.2 . . ?
C7 C6 C4 119.5(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
N2 C9 C5 113.9(2) . . ?
C8 C9 N2 128.1(2) . . ?
C8 C9 C5 118.0(2) . . ?
O1 C10 N2 127.3(3) . . ?
O1 C10 C11 118.7(2) . . ?
N2 C10 C11 113.9(2) . . ?
S1 C11 H11A 102.8(17) . . ?
S1 C11 H11B 108(2) . . ?
C10 C11 S1 115.82(18) . . ?
C10 C11 H11A 110.2(17) . . ?
C10 C11 H11B 110(2) . . ?
H11A C11 H11B 110(3) . . ?
C13 C12 S1 117.8(2) . . ?
C17 C12 S1 123.4(2) . . ?
C17 C12 C13 118.8(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 C18 120.4(3) . . ?
C16 C15 C18 122.1(4) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 122.0(3) . . ?
C17 C16 H16 119.0 . . ?
C12 C17 C16 119.5(3) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Pd1 S1 C11 C10 -19.9(2) . . . . ?
Pd1 S1 C12 C13 176.1(2) . . . . ?
Pd1 S1 C12 C17 -6.6(3) . . . . ?
Pd1 N1 C1 C2 -177.59(19) . . . . ?
Pd1 N1 C5 C4 177.51(16) . . . . ?
Pd1 N1 C5 C9 -3.3(2) . . . . ?
Pd1 N2 C9 C5 5.1(2) . . . . ?
Pd1 N2 C9 C8 -175.47(19) . . . . ?
Pd1 N2 C10 O1 -179.4(2) . . . . ?
Pd1 N2 C10 C11 -2.7(3) . . . . ?
S1 C12 C13 C14 179.0(3) . . . . ?
S1 C12 C17 C16 -177.5(3) . . . . ?
O1 C10 C11 S1 -166.1(2) . . . . ?
N1 C1 C2 C3 -0.2(4) . . . . ?
N1 C5 C9 N2 -1.0(3) . . . . ?
N1 C5 C9 C8 179.43(19) . . . . ?
N2 C10 C11 S1 16.9(3) . . . . ?
C1 N1 C5 C4 -2.0(3) . . . . ?
C1 N1 C5 C9 177.2(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C2 C3 C4 C6 -178.3(2) . . . . ?
C3 C4 C5 N1 0.6(3) . . . . ?
C3 C4 C5 C9 -178.6(2) . . . . ?
C3 C4 C6 C7 179.5(2) . . . . ?
C4 C5 C9 N2 178.14(19) . . . . ?
C4 C5 C9 C8 -1.4(3) . . . . ?
C4 C6 C7 C8 -0.5(4) . . . . ?
C5 N1 C1 C2 1.8(4) . . . . ?
C5 C4 C6 C7 0.1(4) . . . . ?
C6 C4 C5 N1 180.0(2) . . . . ?
C6 C4 C5 C9 0.8(3) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 N2 -178.5(2) . . . . ?
C7 C8 C9 C5 1.0(3) . . . . ?
C9 N2 C10 O1 -4.4(4) . . . . ?
C9 N2 C10 C11 172.3(2) . . . . ?
C10 N2 C9 C5 -170.43(19) . . . . ?
C10 N2 C9 C8 9.0(3) . . . . ?
C11 S1 C12 C13 75.5(2) . . . . ?
C11 S1 C12 C17 -107.2(3) . . . . ?
C12 S1 C11 C10 89.4(2) . . . . ?
C12 C13 C14 C15 -2.3(5) . . . . ?
C13 C12 C17 C16 -0.2(5) . . . . ?
C13 C14 C15 C16 1.6(5) . . . . ?
C13 C14 C15 C18 -178.9(4) . . . . ?
C14 C15 C16 C17 -0.2(5) . . . . ?
C15 C16 C17 C12 -0.5(5) . . . . ?
C17 C12 C13 C14 1.5(5) . . . . ?
C18 C15 C16 C17 -179.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
