# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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 
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data_ah-38
_database_code_depnum_ccdc_archive 'CCDC 2359962'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-11-27 downloaded from the CCDC.
;
_audit_creation_date             2025-11-20
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H14 Cl N O3 Pd S'
_chemical_formula_sum            'C18 H14 Cl N O3 Pd S'
_chemical_formula_weight         466.21
_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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.223(2)
_cell_length_b                   10.8041(9)
_cell_length_c                   14.5920(12)
_cell_angle_alpha                90
_cell_angle_beta                 122.365(2)
_cell_angle_gamma                90
_cell_volume                     3358.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7251
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.908
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.982
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3614
_reflns_number_total             3844
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0071(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+15.5284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0815
_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
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C16(H16), C15(H15), C3(H3), C6(H6), C5(H5), C4(H4)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.10728(2) 0.46942(2) 0.01224(2) 0.02976(11) Uani 1 1 d . . . . .
S2 S 0.18955(4) 0.35790(8) 0.13133(7) 0.0416(2) Uani 1 1 d . . . . .
Cl1 Cl 0.16648(4) 0.64473(8) 0.09154(8) 0.0462(2) Uani 1 1 d . . . . .
O1 O 0.03384(10) 0.5757(2) -0.0834(2) 0.0421(6) Uani 1 1 d . . . . .
N1 N 0.05956(12) 0.3098(2) -0.0503(2) 0.0316(5) Uani 1 1 d . . . . .
C1 C -0.02074(15) 0.5353(3) -0.1539(3) 0.0349(7) Uani 1 1 d . . . . .
C9 C -0.04051(14) 0.4115(3) -0.1716(2) 0.0331(7) Uani 1 1 d . . . . .
C10 C -0.00263(15) 0.3064(3) -0.1082(3) 0.0341(7) Uani 1 1 d . . . . .
C12 C 0.09667(16) 0.1998(3) -0.0083(3) 0.0365(7) Uani 1 1 d . . . . .
C17 C 0.15774(16) 0.2086(3) 0.0807(3) 0.0389(7) Uani 1 1 d . . . . .
C13 C 0.07714(18) 0.0831(3) -0.0570(3) 0.0450(8) Uani 1 1 d . . . . .
H13 H 0.038579 0.074876 -0.121938 0.054 Uiso 1 1 calc R U . . .
C14 C 0.1147(2) -0.0200(4) -0.0095(4) 0.0533(10) Uani 1 1 d . . . . .
H14 H 0.100482 -0.097227 -0.041695 0.064 Uiso 1 1 calc R U . . .
C16 C 0.19532(19) 0.1054(4) 0.1288(3) 0.0528(10) Uani 1 1 d . . . . .
H16 H 0.235437 0.113971 0.190238 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1728(2) -0.0097(4) 0.0850(4) 0.0579(11) Uani 1 1 d . . . . .
H15 H 0.196648 -0.080063 0.118799 0.069 Uiso 1 1 calc R U . . .
O2 O -0.14477(12) 0.4794(3) -0.3178(2) 0.0539(7) Uani 1 1 d . . . . .
C2 C -0.06654(16) 0.6328(3) -0.2168(3) 0.0383(7) Uani 1 1 d . . . . .
C7 C -0.12725(17) 0.6001(4) -0.2945(3) 0.0460(9) Uani 1 1 d . . . . .
C8 C -0.10356(16) 0.3830(4) -0.2642(3) 0.0431(8) Uani 1 1 d . . . . .
C3 C -0.0514(2) 0.7586(4) -0.1983(3) 0.0506(9) Uani 1 1 d . . . . .
H3 H -0.010513 0.782824 -0.147440 0.061 Uiso 1 1 calc R U . . .
C6 C -0.1734(2) 0.6899(5) -0.3529(3) 0.0623(12) Uani 1 1 d . . . . .
H6 H -0.214226 0.666817 -0.405239 0.075 Uiso 1 1 calc R U . . .
C5 C -0.1574(2) 0.8106(5) -0.3320(4) 0.0696(13) Uani 1 1 d . . . . .
H5 H -0.187879 0.870803 -0.370152 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0970(2) 0.8466(4) -0.2553(4) 0.0653(12) Uani 1 1 d . . . . .
H4 H -0.087077 0.930231 -0.242086 0.078 Uiso 1 1 calc R U . . .
C11 C -0.03758(17) 0.1965(4) -0.1016(3) 0.0476(9) Uani 1 1 d . . . . .
H11A H -0.052111 0.144979 -0.164249 0.071 Uiso 1 1 calc R U . . .
H11B H -0.072825 0.225124 -0.099118 0.071 Uiso 1 1 calc R U . . .
H11C H -0.009987 0.149794 -0.037256 0.071 Uiso 1 1 calc R U . . .
C18 C 0.24414(19) 0.3699(4) 0.0872(5) 0.0677(13) Uani 1 1 d . . . . .
H18A H 0.223179 0.348368 0.011812 0.101 Uiso 1 1 calc R U . . .
H18B H 0.278671 0.314355 0.129065 0.101 Uiso 1 1 calc R U . . .
H18C H 0.259530 0.453191 0.097425 0.101 Uiso 1 1 calc R U . . .
O3 O -0.12352(13) 0.2827(3) -0.3017(2) 0.0595(8) 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
Pd1 S2 2.2173(9) . ?
Pd1 Cl1 2.3036(9) . ?
Pd1 O1 1.983(2) . ?
Pd1 N1 2.020(3) . ?
S2 C17 1.776(4) . ?
S2 C18 1.810(4) . ?
O1 C1 1.276(4) . ?
N1 C10 1.325(4) . ?
N1 C12 1.432(4) . ?
C1 C9 1.402(5) . ?
C1 C2 1.467(5) . ?
C9 C10 1.453(5) . ?
C9 C8 1.466(4) . ?
C10 C11 1.512(5) . ?
C12 C17 1.388(5) . ?
C12 C13 1.401(5) . ?
C17 C16 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.374(6) . ?
C15 H15 0.9300 . ?
O2 C7 1.360(5) . ?
O2 C8 1.381(5) . ?
C2 C7 1.377(5) . ?
C2 C3 1.398(6) . ?
C7 C6 1.399(6) . ?
C8 O3 1.197(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.351(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
S2 Pd1 Cl1 88.28(3) . . ?
O1 Pd1 S2 175.03(8) . . ?
O1 Pd1 Cl1 89.27(7) . . ?
O1 Pd1 N1 94.03(10) . . ?
N1 Pd1 S2 88.37(8) . . ?
N1 Pd1 Cl1 176.64(8) . . ?
C17 S2 Pd1 98.20(12) . . ?
C17 S2 C18 100.22(19) . . ?
C18 S2 Pd1 104.69(17) . . ?
C1 O1 Pd1 124.6(2) . . ?
C10 N1 Pd1 121.8(2) . . ?
C10 N1 C12 121.9(3) . . ?
C12 N1 Pd1 114.9(2) . . ?
O1 C1 C9 126.8(3) . . ?
O1 C1 C2 114.0(3) . . ?
C9 C1 C2 119.1(3) . . ?
C1 C9 C10 125.5(3) . . ?
C1 C9 C8 118.3(3) . . ?
C10 C9 C8 116.2(3) . . ?
N1 C10 C9 122.3(3) . . ?
N1 C10 C11 120.8(3) . . ?
C9 C10 C11 116.5(3) . . ?
C17 C12 N1 119.2(3) . . ?
C17 C12 C13 116.7(3) . . ?
C13 C12 N1 123.9(3) . . ?
C12 C17 S2 118.6(3) . . ?
C16 C17 S2 119.1(3) . . ?
C16 C17 C12 122.3(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C7 O2 C8 122.4(3) . . ?
C7 C2 C1 119.2(3) . . ?
C7 C2 C3 118.4(3) . . ?
C3 C2 C1 122.4(3) . . ?
O2 C7 C2 121.4(3) . . ?
O2 C7 C6 117.3(4) . . ?
C2 C7 C6 121.3(4) . . ?
O2 C8 C9 118.7(3) . . ?
O3 C8 C9 126.5(4) . . ?
O3 C8 O2 114.8(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
S2 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 S2 C17 C12 -1.0(3) . . . . ?
Pd1 S2 C17 C16 176.7(3) . . . . ?
Pd1 O1 C1 C9 5.3(5) . . . . ?
Pd1 O1 C1 C2 -178.1(2) . . . . ?
Pd1 N1 C10 C9 28.3(4) . . . . ?
Pd1 N1 C10 C11 -145.0(3) . . . . ?
Pd1 N1 C12 C17 9.8(4) . . . . ?
Pd1 N1 C12 C13 -164.5(3) . . . . ?
S2 C17 C16 C15 -174.9(3) . . . . ?
O1 C1 C9 C10 3.2(5) . . . . ?
O1 C1 C9 C8 -173.9(3) . . . . ?
O1 C1 C2 C7 -179.2(3) . . . . ?
O1 C1 C2 C3 -1.5(5) . . . . ?
N1 C12 C17 S2 -5.5(4) . . . . ?
N1 C12 C17 C16 176.9(3) . . . . ?
N1 C12 C13 C14 -177.6(3) . . . . ?
C1 C9 C10 N1 -22.2(5) . . . . ?
C1 C9 C10 C11 151.4(3) . . . . ?
C1 C9 C8 O2 -11.7(5) . . . . ?
C1 C9 C8 O3 166.1(4) . . . . ?
C1 C2 C7 O2 -3.4(5) . . . . ?
C1 C2 C7 C6 176.9(3) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C9 C1 C2 C7 -2.4(5) . . . . ?
C9 C1 C2 C3 175.3(3) . . . . ?
C10 N1 C12 C17 -157.1(3) . . . . ?
C10 N1 C12 C13 28.6(5) . . . . ?
C10 C9 C8 O2 170.9(3) . . . . ?
C10 C9 C8 O3 -11.3(5) . . . . ?
C12 N1 C10 C9 -165.7(3) . . . . ?
C12 N1 C10 C11 21.0(5) . . . . ?
C12 C17 C16 C15 2.7(6) . . . . ?
C12 C13 C14 C15 -2.0(6) . . . . ?
C17 C12 C13 C14 7.9(5) . . . . ?
C17 C16 C15 C14 3.6(7) . . . . ?
C13 C12 C17 S2 169.3(3) . . . . ?
C13 C12 C17 C16 -8.3(5) . . . . ?
C13 C14 C15 C16 -4.0(7) . . . . ?
O2 C7 C6 C5 -179.8(4) . . . . ?
C2 C1 C9 C10 -173.2(3) . . . . ?
C2 C1 C9 C8 9.7(5) . . . . ?
C2 C7 C6 C5 0.0(6) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C7 O2 C8 C9 6.3(5) . . . . ?
C7 O2 C8 O3 -171.8(4) . . . . ?
C7 C2 C3 C4 1.4(6) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C8 C9 C10 N1 155.0(3) . . . . ?
C8 C9 C10 C11 -31.4(4) . . . . ?
C8 O2 C7 C2 1.3(5) . . . . ?
C8 O2 C7 C6 -179.0(3) . . . . ?
C3 C2 C7 O2 178.8(3) . . . . ?
C3 C2 C7 C6 -0.9(6) . . . . ?
C6 C5 C4 C3 0.1(8) . . . . ?
C18 S2 C17 C12 -107.6(3) . . . . ?
C18 S2 C17 C16 70.1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 2359963'
loop_
_audit_author_name
_audit_author_address
'Dr. Tapan Kumar Mondal'
;Jadavpur University
India
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-11-27 downloaded from the CCDC.
;
_audit_creation_date             2025-11-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H15 Cl N2 O3 Pd S'
_chemical_formula_sum            'C18 H15 Cl N2 O3 Pd S'
_chemical_formula_weight         481.23
_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      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                   8.5320(8)
_cell_length_b                   15.0214(14)
_cell_length_c                   15.0214(14)
_cell_angle_alpha                83.277(2)
_cell_angle_beta                 76.249(2)
_cell_angle_gamma                76.249(2)
_cell_volume                     1812.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.153
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi 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                5419
_reflns_number_total             7193
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.069
_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)+(0.0322P)²+1.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C15(H15), C8(H8), C4(H4), C12(H12), C26(H26),
 C33(H33), C30(H30), C20(H20), C23(H23), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C36(H36A,H36B,
 H36C)
;
_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
Pd1 Pd 0.21593(4) 0.10560(2) 0.09847(2) 0.04562(11) Uani 1 1 d . . . . .
S1 S 0.22157(15) 0.18106(8) 0.21741(8) 0.0525(3) Uani 1 1 d . . . . .
Cl1 Cl 0.05548(17) 0.23620(8) 0.04142(8) 0.0649(3) Uani 1 1 d . . . . .
Pd2 Pd -0.01227(4) 0.32419(2) 0.59741(2) 0.04524(10) Uani 1 1 d . . . . .
S2 S 0.09893(14) 0.28177(8) 0.72155(8) 0.0503(3) Uani 1 1 d . . . . .
Cl2 Cl 0.08880(19) 0.17928(9) 0.54375(9) 0.0788(4) Uani 1 1 d . . . . .
O1 O 0.2115(4) 0.0390(2) -0.00774(19) 0.0540(8) Uani 1 1 d . . . . .
N2 N 0.4123(4) -0.0821(2) 0.1194(2) 0.0468(8) Uani 1 1 d . . . . .
N1 N 0.3584(4) -0.0027(2) 0.1498(2) 0.0425(8) Uani 1 1 d . . . . .
C16 C 0.2804(5) -0.0467(3) -0.0175(3) 0.0440(10) Uani 1 1 d . . . . .
C7 C 0.3763(5) -0.1052(3) 0.0418(3) 0.0440(10) Uani 1 1 d . . . . .
C6 C 0.4153(5) 0.0087(3) 0.2293(3) 0.0451(10) Uani 1 1 d . . . . .
C2 C 0.4122(6) 0.1096(3) 0.3435(3) 0.0588(12) Uani 1 1 d . . . . .
H2 H 0.373316 0.166197 0.369328 0.071 Uiso 1 1 calc R U . . .
C1 C 0.3585(5) 0.0924(3) 0.2687(3) 0.0474(10) Uani 1 1 d . . . . .
C3 C 0.5244(6) 0.0415(4) 0.3790(3) 0.0635(13) Uani 1 1 d . . . . .
H3 H 0.562107 0.052289 0.429113 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5275(5) -0.0592(3) 0.2660(3) 0.0553(12) Uani 1 1 d . . . . .
H5 H 0.566763 -0.115943 0.240496 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2632(6) -0.0861(3) -0.0938(3) 0.0521(11) Uani 1 1 d . . . . .
H15 H 0.202023 -0.050420 -0.133923 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4450(5) -0.1981(3) 0.0232(3) 0.0477(10) Uani 1 1 d . . . . .
H8 H 0.505159 -0.235062 0.063113 0.057 Uiso 1 1 calc R U . . .
C9 C 0.4265(5) -0.2362(3) -0.0519(3) 0.0440(10) Uani 1 1 d . . . . .
C14 C 0.3346(5) -0.1760(3) -0.1104(3) 0.0477(10) Uani 1 1 d . . . . .
C4 C 0.5806(6) -0.0414(4) 0.3413(3) 0.0627(13) Uani 1 1 d . . . . .
H4 H 0.655624 -0.086896 0.366375 0.075 Uiso 1 1 calc R U . . .
C17 C 0.0286(6) 0.1865(4) 0.3006(3) 0.0676(14) Uani 1 1 d . . . . .
H17A H 0.037870 0.210696 0.355824 0.081 Uiso 1 1 calc R U . . .
H17B H -0.057699 0.229548 0.276249 0.081 Uiso 1 1 calc R U . . .
C18 C -0.0235(7) 0.0964(4) 0.3265(4) 0.0852(17) Uani 1 1 d . . . . .
H18A H -0.029652 0.070628 0.272230 0.128 Uiso 1 1 calc R U . . .
H18B H -0.129920 0.106205 0.367820 0.128 Uiso 1 1 calc R U . . .
H18C H 0.055927 0.054851 0.356003 0.128 Uiso 1 1 calc R U . . .
O2 O 0.3147(4) -0.2059(2) -0.1886(2) 0.0592(8) Uani 1 1 d . . . . .
C10 C 0.4952(5) -0.3303(3) -0.0753(3) 0.0526(11) Uani 1 1 d . . . . .
C12 C 0.4698(6) -0.3560(3) -0.1520(3) 0.0621(13) Uani 1 1 d . . . . .
H12 H 0.510590 -0.416981 -0.166163 0.075 Uiso 1 1 calc R U . . .
O3 O 0.3651(5) -0.3111(3) -0.2865(3) 0.0918(13) Uani 1 1 d . . . . .
O4 O -0.1058(4) 0.3634(2) 0.48552(19) 0.0527(7) Uani 1 1 d . . . . .
N3 N -0.0956(4) 0.4482(2) 0.6454(2) 0.0406(8) Uani 1 1 d . . . . .
N4 N -0.1872(4) 0.5177(2) 0.6121(2) 0.0450(8) Uani 1 1 d . . . . .
C25 C -0.2418(5) 0.5163(3) 0.5340(3) 0.0431(10) Uani 1 1 d . . . . .
C34 C -0.2022(5) 0.4422(3) 0.4746(3) 0.0430(10) Uani 1 1 d . . . . .
C26 C -0.3468(5) 0.5997(3) 0.5136(3) 0.0483(10) Uani 1 1 d . . . . .
H26 H -0.369781 0.647109 0.552596 0.058 Uiso 1 1 calc R U . . .
C33 C -0.2756(5) 0.4576(3) 0.3976(3) 0.0492(11) Uani 1 1 d . . . . .
H33 H -0.255009 0.411050 0.357893 0.059 Uiso 1 1 calc R U . . .
C27 C -0.4174(5) 0.6140(3) 0.4378(3) 0.0461(10) Uani 1 1 d . . . . .
C32 C -0.3770(5) 0.5407(3) 0.3810(3) 0.0472(10) Uani 1 1 d . . . . .
O5 O -0.4420(4) 0.5479(2) 0.30411(19) 0.0563(8) Uani 1 1 d . . . . .
C28 C -0.5310(6) 0.6976(3) 0.4155(3) 0.0552(12) Uani 1 1 d . . . . .
C31 C -0.5454(6) 0.6278(4) 0.2797(3) 0.0611(13) Uani 1 1 d . . . . .
C30 C -0.5862(6) 0.7013(4) 0.3381(3) 0.0613(13) Uani 1 1 d . . . . .
H30 H -0.655529 0.755482 0.321880 0.074 Uiso 1 1 calc R U . . .
O6 O -0.5929(4) 0.6273(3) 0.2101(2) 0.0824(11) Uani 1 1 d . . . . .
C11 C 0.5948(7) -0.3936(3) -0.0148(3) 0.0698(14) Uani 1 1 d . . . . .
H11A H 0.686813 -0.368959 -0.010989 0.105 Uiso 1 1 calc R U . . .
H11B H 0.634752 -0.452753 -0.039991 0.105 Uiso 1 1 calc R U . . .
H11C H 0.526798 -0.399855 0.045501 0.105 Uiso 1 1 calc R U . . .
C13 C 0.3833(6) -0.2948(3) -0.2135(3) 0.0636(13) Uani 1 1 d . . . . .
C29 C -0.5831(7) 0.7738(3) 0.4778(4) 0.0808(17) Uani 1 1 d . . . . .
H29A H -0.634111 0.752168 0.537895 0.121 Uiso 1 1 calc R U . . .
H29B H -0.660682 0.822858 0.454493 0.121 Uiso 1 1 calc R U . . .
H29C H -0.488130 0.795891 0.481480 0.121 Uiso 1 1 calc R U . . .
C24 C -0.0434(5) 0.4647(3) 0.7251(3) 0.0436(10) Uani 1 1 d . . . . .
C19 C 0.0502(5) 0.3914(3) 0.7672(3) 0.0480(10) Uani 1 1 d . . . . .
C20 C 0.1106(6) 0.4033(3) 0.8415(3) 0.0592(12) Uani 1 1 d . . . . .
H20 H 0.172643 0.353641 0.870015 0.071 Uiso 1 1 calc R U . . .
C23 C -0.0779(6) 0.5515(3) 0.7571(3) 0.0562(12) Uani 1 1 d . . . . .
H23 H -0.141744 0.600969 0.729527 0.067 Uiso 1 1 calc R U . . .
C35 C -0.0384(6) 0.2230(3) 0.8101(3) 0.0621(13) Uani 1 1 d . . . . .
H35A H -0.015636 0.226081 0.869767 0.075 Uiso 1 1 calc R U . . .
H35B H -0.152588 0.253831 0.811759 0.075 Uiso 1 1 calc R U . . .
C36 C -0.0136(7) 0.1262(4) 0.7905(4) 0.099(2) Uani 1 1 d . . . . .
H36A H -0.049770 0.123173 0.735273 0.148 Uiso 1 1 calc R U . . .
H36B H -0.076437 0.094957 0.840719 0.148 Uiso 1 1 calc R U . . .
H36C H 0.101564 0.097331 0.782630 0.148 Uiso 1 1 calc R U . . .
C22 C -0.0157(6) 0.5632(4) 0.8308(3) 0.0655(13) Uani 1 1 d . . . . .
H22 H -0.036734 0.621297 0.852645 0.079 Uiso 1 1 calc R U . . .
C21 C 0.0777(6) 0.4891(4) 0.8725(3) 0.0701(15) Uani 1 1 d . . . . .
H21 H 0.118579 0.497955 0.922126 0.084 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 S1 2.2404(11) . ?
Pd1 Cl1 2.3118(12) . ?
Pd1 O1 1.992(3) . ?
Pd1 N1 1.983(3) . ?
S1 C1 1.783(4) . ?
S1 C17 1.806(5) . ?
Pd2 S2 2.2493(11) . ?
Pd2 Cl2 2.3065(13) . ?
Pd2 O4 1.998(3) . ?
Pd2 N3 1.984(3) . ?
S2 C19 1.778(4) . ?
S2 C35 1.843(5) . ?
O1 C16 1.291(5) . ?
N2 N1 1.269(4) . ?
N2 C7 1.374(5) . ?
N1 C6 1.433(5) . ?
C16 C7 1.435(6) . ?
C16 C15 1.402(5) . ?
C7 C8 1.412(6) . ?
C6 C1 1.383(6) . ?
C6 C5 1.384(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.381(5) . ?
C2 C3 1.377(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.389(6) . ?
C15 H15 0.9300 . ?
C15 C14 1.368(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C9 C14 1.418(6) . ?
C9 C10 1.446(6) . ?
C14 O2 1.365(5) . ?
C4 H4 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.504(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O2 C13 1.380(5) . ?
C10 C12 1.336(6) . ?
C10 C11 1.494(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.431(7) . ?
O3 C13 1.203(5) . ?
O4 C34 1.288(5) . ?
N3 N4 1.275(4) . ?
N3 C24 1.439(5) . ?
N4 C25 1.365(5) . ?
C25 C34 1.435(6) . ?
C25 C26 1.405(6) . ?
C34 C33 1.412(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(6) . ?
C27 C32 1.400(6) . ?
C27 C28 1.451(6) . ?
C32 O5 1.378(5) . ?
O5 C31 1.378(6) . ?
C28 C30 1.345(6) . ?
C28 C29 1.483(7) . ?
C31 C30 1.417(7) . ?
C31 O6 1.209(5) . ?
C30 H30 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C24 C19 1.382(6) . ?
C24 C23 1.383(6) . ?
C19 C20 1.381(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.474(7) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C22 H22 0.9300 . ?
C22 C21 1.385(7) . ?
C21 H21 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
S1 Pd1 Cl1 90.16(4) . . ?
O1 Pd1 S1 179.68(9) . . ?
O1 Pd1 Cl1 89.68(9) . . ?
N1 Pd1 S1 87.57(10) . . ?
N1 Pd1 Cl1 177.35(10) . . ?
N1 Pd1 O1 92.59(12) . . ?
C1 S1 Pd1 97.92(14) . . ?
C1 S1 C17 101.9(2) . . ?
C17 S1 Pd1 108.78(16) . . ?
S2 Pd2 Cl2 91.48(4) . . ?
O4 Pd2 S2 178.42(9) . . ?
O4 Pd2 Cl2 88.78(9) . . ?
N3 Pd2 S2 87.29(10) . . ?
N3 Pd2 Cl2 178.71(10) . . ?
N3 Pd2 O4 92.44(12) . . ?
C19 S2 Pd2 97.89(14) . . ?
C19 S2 C35 99.9(2) . . ?
C35 S2 Pd2 109.70(16) . . ?
C16 O1 Pd1 123.2(3) . . ?
N1 N2 C7 122.7(3) . . ?
N2 N1 Pd1 128.2(3) . . ?
N2 N1 C6 114.2(3) . . ?
C6 N1 Pd1 117.6(3) . . ?
O1 C16 C7 125.9(4) . . ?
O1 C16 C15 117.5(4) . . ?
C15 C16 C7 116.7(4) . . ?
N2 C7 C16 127.4(4) . . ?
N2 C7 C8 112.6(4) . . ?
C8 C7 C16 120.1(4) . . ?
C1 C6 N1 118.0(4) . . ?
C1 C6 C5 119.2(4) . . ?
C5 C6 N1 122.7(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C6 C1 S1 118.7(3) . . ?
C2 C1 S1 119.8(3) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C6 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C4 C5 H5 120.5 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.7(4) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C14 115.9(4) . . ?
C8 C9 C10 125.3(4) . . ?
C14 C9 C10 118.8(4) . . ?
C15 C14 C9 123.2(4) . . ?
O2 C14 C15 116.2(4) . . ?
O2 C14 C9 120.5(4) . . ?
C3 C4 C5 121.0(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
S1 C17 H17A 108.5 . . ?
S1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 S1 115.0(4) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 O2 C13 121.6(3) . . ?
C9 C10 C11 119.0(4) . . ?
C12 C10 C9 118.0(4) . . ?
C12 C10 C11 123.0(4) . . ?
C10 C12 H12 118.2 . . ?
C10 C12 C13 123.6(4) . . ?
C13 C12 H12 118.2 . . ?
C34 O4 Pd2 123.1(3) . . ?
N4 N3 Pd2 127.7(3) . . ?
N4 N3 C24 114.7(3) . . ?
C24 N3 Pd2 117.5(3) . . ?
N3 N4 C25 123.0(4) . . ?
N4 C25 C34 127.5(4) . . ?
N4 C25 C26 112.3(4) . . ?
C26 C25 C34 120.1(4) . . ?
O4 C34 C25 125.6(4) . . ?
O4 C34 C33 117.6(4) . . ?
C33 C34 C25 116.8(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.5(4) . . ?
C27 C26 H26 118.8 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C26 C27 C32 116.3(4) . . ?
C26 C27 C28 124.6(4) . . ?
C32 C27 C28 119.1(4) . . ?
C33 C32 C27 123.8(4) . . ?
C33 C32 O5 115.6(4) . . ?
O5 C32 C27 120.7(4) . . ?
C32 O5 C31 121.3(4) . . ?
C27 C28 C29 119.8(4) . . ?
C30 C28 C27 117.3(5) . . ?
C30 C28 C29 122.9(5) . . ?
O5 C31 C30 117.5(4) . . ?
O6 C31 O5 115.8(5) . . ?
O6 C31 C30 126.7(5) . . ?
C28 C30 C31 124.1(5) . . ?
C28 C30 H30 117.9 . . ?
C31 C30 H30 117.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C13 C12 117.4(4) . . ?
O3 C13 O2 115.1(4) . . ?
O3 C13 C12 127.4(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C24 N3 117.9(4) . . ?
C19 C24 C23 120.1(4) . . ?
C23 C24 N3 121.9(4) . . ?
C24 C19 S2 118.9(3) . . ?
C20 C19 S2 120.2(4) . . ?
C20 C19 C24 120.9(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.6 . . ?
C24 C23 H23 120.6 . . ?
C22 C23 C24 118.8(4) . . ?
C22 C23 H23 120.6 . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C36 C35 S2 110.7(4) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?

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 C1 C6 -2.0(4) . . . . ?
Pd1 S1 C1 C2 174.7(3) . . . . ?
Pd1 S1 C17 C18 49.7(4) . . . . ?
Pd1 O1 C16 C7 -3.5(6) . . . . ?
Pd1 O1 C16 C15 177.8(3) . . . . ?
Pd1 N1 C6 C1 4.3(5) . . . . ?
Pd1 N1 C6 C5 -173.8(3) . . . . ?
Pd2 S2 C19 C24 4.6(4) . . . . ?
Pd2 S2 C19 C20 -173.0(3) . . . . ?
Pd2 S2 C35 C36 81.3(4) . . . . ?
Pd2 O4 C34 C25 7.4(6) . . . . ?
Pd2 O4 C34 C33 -172.7(3) . . . . ?
Pd2 N3 N4 C25 -0.7(5) . . . . ?
Pd2 N3 C24 C19 -5.0(5) . . . . ?
Pd2 N3 C24 C23 172.0(3) . . . . ?
S2 C19 C20 C21 176.9(4) . . . . ?
O1 C16 C7 N2 0.3(7) . . . . ?
O1 C16 C7 C8 180.0(4) . . . . ?
O1 C16 C15 C14 178.9(4) . . . . ?
N2 N1 C6 C1 -178.0(4) . . . . ?
N2 N1 C6 C5 3.9(6) . . . . ?
N2 C7 C8 C9 -179.2(4) . . . . ?
N1 N2 C7 C16 1.8(6) . . . . ?
N1 N2 C7 C8 -177.9(4) . . . . ?
N1 C6 C1 S1 -1.1(5) . . . . ?
N1 C6 C1 C2 -177.7(4) . . . . ?
N1 C6 C5 C4 177.8(4) . . . . ?
C16 C7 C8 C9 1.1(6) . . . . ?
C16 C15 C14 C9 1.6(7) . . . . ?
C16 C15 C14 O2 -177.6(4) . . . . ?
C7 N2 N1 Pd1 -0.2(6) . . . . ?
C7 N2 N1 C6 -177.6(3) . . . . ?
C7 C16 C15 C14 0.0(6) . . . . ?
C7 C8 C9 C14 0.5(6) . . . . ?
C7 C8 C9 C10 179.2(4) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C1 S1 C17 C18 -53.1(4) . . . . ?
C1 C6 C5 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C3 C2 C1 S1 -176.7(4) . . . . ?
C3 C2 C1 C6 -0.1(7) . . . . ?
C5 C6 C1 S1 177.1(3) . . . . ?
C5 C6 C1 C2 0.4(7) . . . . ?
C15 C16 C7 N2 179.0(4) . . . . ?
C15 C16 C7 C8 -1.3(6) . . . . ?
C15 C14 O2 C13 178.9(4) . . . . ?
C8 C9 C14 C15 -1.8(6) . . . . ?
C8 C9 C14 O2 177.3(4) . . . . ?
C8 C9 C10 C12 -178.1(4) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C9 C14 O2 C13 -0.3(6) . . . . ?
C9 C10 C12 C13 2.2(7) . . . . ?
C14 C9 C10 C12 0.6(6) . . . . ?
C14 C9 C10 C11 178.9(4) . . . . ?
C14 O2 C13 C12 2.9(7) . . . . ?
C14 O2 C13 O3 -175.8(4) . . . . ?
C17 S1 C1 C6 109.2(4) . . . . ?
C17 S1 C1 C2 -74.1(4) . . . . ?
C10 C9 C14 C15 179.3(4) . . . . ?
C10 C9 C14 O2 -1.5(6) . . . . ?
C10 C12 C13 O2 -3.9(8) . . . . ?
C10 C12 C13 O3 174.6(5) . . . . ?
O4 C34 C33 C32 -178.7(4) . . . . ?
N3 N4 C25 C34 -3.5(6) . . . . ?
N3 N4 C25 C26 177.3(3) . . . . ?
N3 C24 C19 S2 -0.5(5) . . . . ?
N3 C24 C19 C20 177.1(4) . . . . ?
N3 C24 C23 C22 -176.3(4) . . . . ?
N4 N3 C24 C19 177.2(4) . . . . ?
N4 N3 C24 C23 -5.8(6) . . . . ?
N4 C25 C34 O4 -0.3(7) . . . . ?
N4 C25 C34 C33 179.7(4) . . . . ?
N4 C25 C26 C27 -179.8(4) . . . . ?
C25 C34 C33 C32 1.2(6) . . . . ?
C25 C26 C27 C32 -0.7(6) . . . . ?
C25 C26 C27 C28 177.7(4) . . . . ?
C34 C25 C26 C27 0.8(6) . . . . ?
C34 C33 C32 C27 -1.2(6) . . . . ?
C34 C33 C32 O5 -179.9(3) . . . . ?
C26 C25 C34 O4 178.9(4) . . . . ?
C26 C25 C34 C33 -1.1(6) . . . . ?
C26 C27 C32 C33 0.9(6) . . . . ?
C26 C27 C32 O5 179.5(3) . . . . ?
C26 C27 C28 C30 178.7(4) . . . . ?
C26 C27 C28 C29 -2.1(7) . . . . ?
C33 C32 O5 C31 -179.9(4) . . . . ?
C27 C32 O5 C31 1.4(6) . . . . ?
C27 C28 C30 C31 2.6(7) . . . . ?
C32 C27 C28 C30 -2.9(6) . . . . ?
C32 C27 C28 C29 176.3(4) . . . . ?
C32 O5 C31 C30 -1.8(6) . . . . ?
C32 O5 C31 O6 178.7(4) . . . . ?
O5 C31 C30 C28 -0.3(7) . . . . ?
C28 C27 C32 C33 -177.6(4) . . . . ?
C28 C27 C32 O5 1.0(6) . . . . ?
O6 C31 C30 C28 179.2(5) . . . . ?
C11 C10 C12 C13 -176.1(5) . . . . ?
C29 C28 C30 C31 -176.6(5) . . . . ?
C24 N3 N4 C25 176.7(3) . . . . ?
C24 C19 C20 C21 -0.6(7) . . . . ?
C24 C23 C22 C21 -0.8(7) . . . . ?
C19 S2 C35 C36 -176.6(4) . . . . ?
C19 C24 C23 C22 0.7(7) . . . . ?
C19 C20 C21 C22 0.5(8) . . . . ?
C23 C24 C19 S2 -177.5(3) . . . . ?
C23 C24 C19 C20 0.0(7) . . . . ?
C23 C22 C21 C20 0.2(8) . . . . ?
C35 S2 C19 C24 -107.1(4) . . . . ?
C35 S2 C19 C20 75.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
