# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2561
_database_code_depnum_ccdc_archive 'CCDC 2075476'
loop_
_audit_author_name
_audit_author_address
'Firas Awwadi'
;The University of Jordan
Jordan
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H18 N2 O S2'
_chemical_formula_sum            'C21 H18 N2 O S2'
_chemical_formula_weight         378.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
_chemical_oxdiff_usercomment     ?
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'
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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.2711(13)
_cell_length_b                   7.5096(3)
_cell_length_c                   20.5122(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.674(6)
_cell_angle_gamma                90
_cell_volume                     3833.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0040
_cell_measurement_theta_min      3.4730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9555
_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         26.299
_diffrn_reflns_theta_min         3.168
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  38.00   1.00   75.00    --  -16.20  57.00 -60.00   52
  2  ω    -45.00  13.00   1.00   75.00    --  -16.20  19.00-120.00   58
  3  ω    -83.00   6.00   1.00   75.00    --  -16.20 -77.00-120.00   89
  4  ω    -85.00 -35.00   1.00   75.00    --  -16.20-178.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218077000
_diffrn_orient_matrix_UB_12      0.0318601000
_diffrn_orient_matrix_UB_13      0.0278859000
_diffrn_orient_matrix_UB_21      -0.0013200000
_diffrn_orient_matrix_UB_22      0.0829778000
_diffrn_orient_matrix_UB_23      -0.0169650000
_diffrn_orient_matrix_UB_31      -0.0182836000
_diffrn_orient_matrix_UB_32      0.0320207000
_diffrn_orient_matrix_UB_33      0.0163251000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2962
_reflns_number_total             3884
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.042
_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)+(0.0402P)²+1.8245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C2(H2), C4(H4), C3(H3), C21(H21), C17(H17), C11(H11),
 C15(H15), C20(H20), C12(H12), C18(H18), C19(H19), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.68730(2) 0.57529(6) 0.88660(3) 0.05113(15) Uani 1 1 d . . . . .
S2 S 0.59009(2) 0.72568(7) 0.65368(3) 0.05916(17) Uani 1 1 d . . . . .
N2 N 0.69074(6) 0.59285(19) 0.67679(7) 0.0421(3) Uani 1 1 d . . . . .
N1 N 0.69317(6) 0.57716(19) 0.74249(7) 0.0447(4) Uani 1 1 d . . . . .
H1 H 0.666124 0.608213 0.754889 0.054 Uiso 1 1 calc R U . . .
O1 O 0.60915(7) 0.7324(2) 0.51621(8) 0.0799(5) Uani 1 1 d . . . . .
C6 C 0.73923(7) 0.5108(2) 0.79098(9) 0.0374(4) Uani 1 1 d . . . . .
C16 C 0.64954(7) 0.3800(2) 0.88834(8) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.74118(7) 0.4968(2) 0.85977(9) 0.0412(4) Uani 1 1 d . . . . .
C5 C 0.78350(7) 0.4571(2) 0.77232(9) 0.0461(4) Uani 1 1 d . . . . .
H5 H 0.782784 0.467838 0.726870 0.055 Uiso 1 1 calc R U . . .
C7 C 0.64774(7) 0.6566(2) 0.63247(9) 0.0453(4) Uani 1 1 d . . . . .
C10 C 0.56104(7) 0.5110(3) 0.65497(10) 0.0472(4) Uani 1 1 d . . . . .
C2 C 0.78705(8) 0.4270(3) 0.90776(10) 0.0523(5) Uani 1 1 d . . . . .
H2 H 0.788572 0.417241 0.953543 0.063 Uiso 1 1 calc R U . . .
C8 C 0.64763(8) 0.6694(3) 0.55995(10) 0.0536(5) Uani 1 1 d . . . . .
C4 C 0.82830(7) 0.3880(3) 0.82110(11) 0.0527(5) Uani 1 1 d . . . . .
H4 H 0.857548 0.351583 0.808227 0.063 Uiso 1 1 calc R U . . .
C3 C 0.83013(8) 0.3724(3) 0.88865(11) 0.0565(5) Uani 1 1 d . . . . .
H3 H 0.860392 0.325000 0.921224 0.068 Uiso 1 1 calc R U . . .
C21 C 0.60825(8) 0.3970(3) 0.91660(10) 0.0562(5) Uani 1 1 d . . . . .
H21 H 0.601589 0.505836 0.933909 0.067 Uiso 1 1 calc R U . . .
C17 C 0.65874(9) 0.2171(3) 0.86312(11) 0.0590(5) Uani 1 1 d . . . . .
H17 H 0.686487 0.204727 0.844463 0.071 Uiso 1 1 calc R U . . .
C11 C 0.54423(8) 0.4080(3) 0.59636(11) 0.0615(6) Uani 1 1 d . . . . .
H11 H 0.548126 0.449212 0.555470 0.074 Uiso 1 1 calc R U . . .
C15 C 0.55437(8) 0.4500(3) 0.71517(11) 0.0629(6) Uani 1 1 d . . . . .
H15 H 0.565532 0.519524 0.754742 0.075 Uiso 1 1 calc R U . . .
C9 C 0.69538(9) 0.6008(3) 0.54325(11) 0.0657(6) Uani 1 1 d . . . . .
H9A H 0.691064 0.475621 0.533520 0.099 Uiso 1 1 calc R U . . .
H9B H 0.727219 0.620156 0.581761 0.099 Uiso 1 1 calc R U . . .
H9C H 0.698553 0.662466 0.503739 0.099 Uiso 1 1 calc R U . . .
C20 C 0.57708(9) 0.2490(4) 0.91862(11) 0.0709(7) Uani 1 1 d . . . . .
H20 H 0.549445 0.259781 0.937549 0.085 Uiso 1 1 calc R U . . .
C12 C 0.52148(9) 0.2424(3) 0.59868(15) 0.0775(7) Uani 1 1 d . . . . .
H12 H 0.510216 0.171943 0.559355 0.093 Uiso 1 1 calc R U . . .
C18 C 0.62694(9) 0.0724(3) 0.86543(14) 0.0733(7) Uani 1 1 d . . . . .
H18 H 0.633229 -0.036622 0.847899 0.088 Uiso 1 1 calc R U . . .
C19 C 0.58616(9) 0.0878(3) 0.89334(13) 0.0719(7) Uani 1 1 d . . . . .
H19 H 0.564961 -0.010092 0.895059 0.086 Uiso 1 1 calc R U . . .
C13 C 0.51561(9) 0.1826(4) 0.65916(17) 0.0813(8) Uani 1 1 d . . . . .
H13 H 0.500915 0.070717 0.660877 0.098 Uiso 1 1 calc R U . . .
C14 C 0.53122(9) 0.2865(4) 0.71671(14) 0.0802(7) Uani 1 1 d . . . . .
H14 H 0.526195 0.246567 0.757131 0.096 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
S1 C16 1.7773(18) . ?
S1 C1 1.7757(17) . ?
S2 C7 1.7815(19) . ?
S2 C10 1.787(2) . ?
N2 N1 1.3338(19) . ?
N2 C7 1.294(2) . ?
N1 H1 0.8600 . ?
N1 C6 1.390(2) . ?
O1 C8 1.213(2) . ?
C6 C1 1.399(2) . ?
C6 C5 1.395(2) . ?
C16 C21 1.390(2) . ?
C16 C17 1.379(3) . ?
C1 C2 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(3) . ?
C7 C8 1.490(3) . ?
C10 C11 1.378(3) . ?
C10 C15 1.380(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C8 C9 1.494(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(3) . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.389(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.375(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C19 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(3) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.364(4) . ?
C14 H14 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
C1 S1 C16 103.75(8) . . ?
C7 S2 C10 98.12(8) . . ?
C7 N2 N1 119.42(15) . . ?
N2 N1 H1 119.9 . . ?
N2 N1 C6 120.26(14) . . ?
C6 N1 H1 119.9 . . ?
N1 C6 C1 119.41(15) . . ?
N1 C6 C5 121.24(15) . . ?
C5 C6 C1 119.35(16) . . ?
C21 C16 S1 116.60(15) . . ?
C17 C16 S1 123.94(14) . . ?
C17 C16 C21 119.46(18) . . ?
C6 C1 S1 120.80(13) . . ?
C2 C1 S1 120.10(13) . . ?
C2 C1 C6 119.04(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.16(17) . . ?
C4 C5 H5 119.9 . . ?
N2 C7 S2 123.74(14) . . ?
N2 C7 C8 116.59(17) . . ?
C8 C7 S2 119.67(14) . . ?
C11 C10 S2 120.85(16) . . ?
C11 C10 C15 119.8(2) . . ?
C15 C10 S2 119.34(16) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.11(17) . . ?
C3 C2 H2 119.4 . . ?
O1 C8 C7 119.9(2) . . ?
O1 C8 C9 121.83(19) . . ?
C7 C8 C9 118.26(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.62(18) . . ?
C3 C4 H4 119.7 . . ?
C2 C3 C4 119.71(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C16 C21 H21 120.5 . . ?
C20 C21 C16 119.0(2) . . ?
C20 C21 H21 120.5 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.4(2) . . ?
C19 C20 H20 119.3 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.1 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?

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
S1 C16 C21 C20 179.33(15) . . . . ?
S1 C16 C17 C18 -178.94(16) . . . . ?
S1 C1 C2 C3 -177.27(15) . . . . ?
S2 C7 C8 O1 2.6(3) . . . . ?
S2 C7 C8 C9 -176.61(14) . . . . ?
S2 C10 C11 C12 -179.55(16) . . . . ?
S2 C10 C15 C14 178.87(16) . . . . ?
N2 N1 C6 C1 179.46(15) . . . . ?
N2 N1 C6 C5 -0.9(2) . . . . ?
N2 C7 C8 O1 -177.99(18) . . . . ?
N2 C7 C8 C9 2.8(3) . . . . ?
N1 N2 C7 S2 -0.2(2) . . . . ?
N1 N2 C7 C8 -179.65(15) . . . . ?
N1 C6 C1 S1 -3.9(2) . . . . ?
N1 C6 C1 C2 178.77(16) . . . . ?
N1 C6 C5 C4 -178.56(16) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C5 C4 C3 -0.5(3) . . . . ?
C16 S1 C1 C6 98.29(15) . . . . ?
C16 S1 C1 C2 -84.43(16) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C1 S1 C16 C21 171.69(14) . . . . ?
C1 S1 C16 C17 -8.87(19) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C5 C6 C1 S1 176.41(13) . . . . ?
C5 C6 C1 C2 -0.9(3) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C7 S2 C10 C11 -62.76(17) . . . . ?
C7 S2 C10 C15 118.67(16) . . . . ?
C7 N2 N1 C6 -179.31(15) . . . . ?
C10 S2 C7 N2 -80.11(17) . . . . ?
C10 S2 C7 C8 99.30(15) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C10 C15 C14 C13 1.1(3) . . . . ?
C21 C16 C17 C18 0.5(3) . . . . ?
C21 C20 C19 C18 0.0(3) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
C17 C18 C19 C20 0.4(4) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C15 C10 C11 C12 -1.0(3) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?

_olex2_date_sample_data_collection 2018-12-24
_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 1.131
_oxdiff_exptl_absorpt_empirical_full_min 0.912
####################################################################### 
# 
# 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_exp_2554
_database_code_depnum_ccdc_archive 'CCDC 2075477'
loop_
_audit_author_name
_audit_author_address
'Firas F. Awwadi'
;The University of Jordan
Jordan
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H20 N2 O3 Pd S2, H2 O'
_chemical_formula_sum            'C23 H22 N2 O4 Pd S2'
_chemical_formula_weight         560.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'S Pd N O C H'
_chemical_oxdiff_usercomment     'firas mousa'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.4336(6)
_cell_length_b                   9.6103(7)
_cell_length_c                   13.3454(11)
_cell_angle_alpha                82.933(7)
_cell_angle_beta                 86.757(6)
_cell_angle_gamma                70.139(6)
_cell_volume                     1129.14(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8420
_cell_measurement_theta_min      3.7180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.450
_diffrn_reflns_theta_min         3.077
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0534
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  44.00   1.00    2.00    --  -16.20  57.00  30.00   68
  2  ω      2.00  79.00   1.00    2.00    --   16.83  57.00   0.00   77
  3  ω      0.00  84.00   1.00    2.00    --   16.83  57.00 -90.00   84
  4  ω    -22.00  14.00   1.00    2.00    --  -16.20 -99.00  90.00   36
  5  ω    -63.00 -31.00   1.00    2.00    --  -16.20 -57.00  60.00   32
  6  ω     32.00  89.00   1.00    2.00    --   16.83-178.00-120.00   57
  7  ω    -13.00  17.00   1.00    2.00    --  -16.20 -99.00-180.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408456000
_diffrn_orient_matrix_UB_12      0.0405431000
_diffrn_orient_matrix_UB_13      -0.0295842000
_diffrn_orient_matrix_UB_21      -0.0057285000
_diffrn_orient_matrix_UB_22      -0.0349320000
_diffrn_orient_matrix_UB_23      -0.0426926000
_diffrn_orient_matrix_UB_31      -0.0684935000
_diffrn_orient_matrix_UB_32      0.0580551000
_diffrn_orient_matrix_UB_33      -0.0130817000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4201
_reflns_number_total             5283
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.042
_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)+(0.0246P)²+0.1489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C3(H3), C4(H4), C17(H17), C21(H21), C15(H15), C20(H20),
 C18(H18), C11(H11), C14(H14), C19(H19), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C00S(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.57980(3) 0.39128(3) 0.29845(2) 0.02687(9) Uani 1 1 d . . . . .
S1 S 0.34707(9) 0.56054(9) 0.32864(6) 0.02826(19) Uani 1 1 d . . . . .
S2 S 0.80281(9) 0.19640(9) 0.29332(6) 0.0301(2) Uani 1 1 d . . . . .
O1 O 0.6241(3) 0.4748(3) 0.15803(16) 0.0385(6) Uani 1 1 d . . . . .
N1 N 0.5512(3) 0.2861(3) 0.42974(18) 0.0271(6) Uani 1 1 d . . . . .
N2 N 0.6470(3) 0.1561(3) 0.46442(19) 0.0286(6) Uani 1 1 d . . . . .
O3 O 0.9867(3) -0.1008(3) 0.38968(19) 0.0472(7) Uani 1 1 d . . . . .
O2 O 0.4473(3) 0.6950(3) 0.1541(2) 0.0654(9) Uani 1 1 d . . . . .
C6 C 0.4247(3) 0.3462(3) 0.4919(2) 0.0258(7) Uani 1 1 d . . . . .
C5 C 0.4036(4) 0.2850(4) 0.5888(2) 0.0329(8) Uani 1 1 d . . . . .
H5 H 0.477105 0.200118 0.617926 0.040 Uiso 1 1 calc R U . . .
C1 C 0.3143(3) 0.4750(3) 0.4503(2) 0.0259(7) Uani 1 1 d . . . . .
C00C C 0.5509(4) 0.6016(4) 0.1160(3) 0.0366(8) Uani 1 1 d . . . . .
C7 C 0.7656(3) 0.0965(4) 0.4091(2) 0.0289(7) Uani 1 1 d . . . . .
C2 C 0.1830(4) 0.5406(4) 0.5046(2) 0.0339(8) Uani 1 1 d . . . . .
H2 H 0.109667 0.626440 0.476492 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2198(3) 0.5166(4) 0.2535(2) 0.0295(7) Uani 1 1 d . . . . .
C8 C 0.8736(4) -0.0491(4) 0.4406(3) 0.0323(8) Uani 1 1 d . . . . .
C3 C 0.1628(4) 0.4776(4) 0.5997(2) 0.0368(8) Uani 1 1 d . . . . .
H3 H 0.074877 0.520111 0.636154 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2733(4) 0.3506(4) 0.6417(2) 0.0369(8) Uani 1 1 d . . . . .
H4 H 0.259054 0.309172 0.706602 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1076(4) 0.6330(4) 0.2035(3) 0.0396(9) Uani 1 1 d . . . . .
H17 H 0.099759 0.731134 0.207929 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7649(4) 0.1023(3) 0.1959(2) 0.0300(8) Uani 1 1 d . . . . .
O4 O 0.2361(5) 0.9551(3) 0.2344(3) 0.0975(12) Uani 1 1 d G . . . .
H4A H 0.313762 0.880909 0.223973 0.146 Uiso 1 1 d G U . . .
H4B H 0.202202 0.929955 0.291684 0.146 Uiso 1 1 d G U . . .
C21 C 0.2311(4) 0.3710(4) 0.2468(2) 0.0348(8) Uani 1 1 d . . . . .
H21 H 0.307555 0.293207 0.280132 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8332(4) 0.1183(4) 0.1044(3) 0.0473(10) Uani 1 1 d . . . . .
H15 H 0.901279 0.169899 0.096425 0.057 Uiso 1 1 calc R U . . .
C20 C 0.1284(4) 0.3410(4) 0.1905(3) 0.0444(9) Uani 1 1 d . . . . .
H20 H 0.135309 0.243076 0.186183 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0066(4) 0.6002(5) 0.1464(3) 0.0490(11) Uani 1 1 d . . . . .
H18 H -0.068486 0.677328 0.111480 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8404(4) -0.1323(4) 0.5361(3) 0.0398(9) Uani 1 1 d . . . . .
H9A H 0.829791 -0.223517 0.521263 0.060 Uiso 1 1 calc R U . . .
H9B H 0.748480 -0.072590 0.566187 0.060 Uiso 1 1 calc R U . . .
H9C H 0.921631 -0.154396 0.582226 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6641(4) 0.0260(4) 0.2094(3) 0.0438(9) Uani 1 1 d . . . . .
H11 H 0.616239 0.017142 0.271569 0.053 Uiso 1 1 calc R U . . .
C00S C 0.6011(5) 0.6317(4) 0.0087(3) 0.0506(11) Uani 1 1 d . . . . .
H00A H 0.671015 0.684793 0.007713 0.076 Uiso 1 1 calc R U . . .
H00B H 0.515083 0.690518 -0.030988 0.076 Uiso 1 1 calc R U . . .
H00C H 0.649074 0.539061 -0.018864 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8011(5) 0.0576(5) 0.0236(3) 0.0570(11) Uani 1 1 d . . . . .
H14 H 0.845930 0.069710 -0.039208 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0160(4) 0.4566(5) 0.1410(3) 0.0501(11) Uani 1 1 d . . . . .
H19 H -0.053802 0.436660 0.103619 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7039(5) -0.0198(5) 0.0363(3) 0.0563(12) Uani 1 1 d . . . . .
H13 H 0.683327 -0.061547 -0.018042 0.068 Uiso 1 1 calc R U . . .
C12 C 0.6355(5) -0.0373(4) 0.1280(3) 0.0537(11) Uani 1 1 d . . . . .
H12 H 0.569918 -0.091612 0.135766 0.064 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 2.2941(9) . ?
Pd1 S2 2.2970(9) . ?
Pd1 O1 2.025(2) . ?
Pd1 N1 1.965(2) . ?
S1 C1 1.787(3) . ?
S1 C16 1.792(3) . ?
S2 C7 1.798(3) . ?
S2 C10 1.788(3) . ?
O1 C00C 1.257(4) . ?
N1 N2 1.315(3) . ?
N1 C6 1.408(4) . ?
N2 C7 1.304(4) . ?
O3 C8 1.221(4) . ?
O2 C00C 1.216(4) . ?
C6 C5 1.387(4) . ?
C6 C1 1.395(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(5) . ?
C1 C2 1.391(4) . ?
C00C C00S 1.507(5) . ?
C7 C8 1.452(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.370(4) . ?
C16 C17 1.382(4) . ?
C16 C21 1.380(4) . ?
C8 C9 1.495(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.390(5) . ?
C10 C15 1.364(5) . ?
C10 C11 1.378(5) . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8504 . ?
C21 H21 0.9300 . ?
C21 C20 1.382(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.363(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.390(5) . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.355(6) . ?
C19 H19 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.370(6) . ?
C12 H12 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 S2 169.62(3) . . ?
O1 Pd1 S1 100.26(7) . . ?
O1 Pd1 S2 89.85(7) . . ?
N1 Pd1 S1 85.73(8) . . ?
N1 Pd1 S2 84.03(8) . . ?
N1 Pd1 O1 172.96(10) . . ?
C1 S1 Pd1 97.20(10) . . ?
C1 S1 C16 100.93(14) . . ?
C16 S1 Pd1 105.10(11) . . ?
C7 S2 Pd1 94.56(11) . . ?
C10 S2 Pd1 100.74(10) . . ?
C10 S2 C7 104.69(15) . . ?
C00C O1 Pd1 124.7(2) . . ?
N2 N1 Pd1 122.5(2) . . ?
N2 N1 C6 116.2(2) . . ?
C6 N1 Pd1 121.32(19) . . ?
C7 N2 N1 118.1(3) . . ?
C5 C6 N1 124.5(3) . . ?
C5 C6 C1 119.3(3) . . ?
C1 C6 N1 116.2(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C1 S1 119.2(2) . . ?
C2 C1 S1 120.1(2) . . ?
C2 C1 C6 120.6(3) . . ?
O1 C00C C00S 113.7(3) . . ?
O2 C00C O1 125.8(3) . . ?
O2 C00C C00S 120.5(3) . . ?
N2 C7 S2 120.5(2) . . ?
N2 C7 C8 121.2(3) . . ?
C8 C7 S2 118.3(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C17 C16 S1 118.1(3) . . ?
C21 C16 S1 121.3(2) . . ?
C21 C16 C17 120.6(3) . . ?
O3 C8 C7 120.3(3) . . ?
O3 C8 C9 121.8(3) . . ?
C7 C8 C9 117.9(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(3) . . ?
C18 C17 H17 120.7 . . ?
C15 C10 S2 116.6(3) . . ?
C15 C10 C11 121.1(3) . . ?
C11 C10 S2 122.2(3) . . ?
H4A O4 H4B 104.4 . . ?
C16 C21 H21 120.1 . . ?
C16 C21 C20 119.8(3) . . ?
C20 C21 H21 120.1 . . ?
C10 C15 H15 120.1 . . ?
C10 C15 C14 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.4(4) . . ?
C12 C11 H11 120.8 . . ?
C00C C00S H00A 109.5 . . ?
C00C C00S H00B 109.5 . . ?
C00C C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.1 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?

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 1.2(3) . . . . ?
Pd1 S1 C1 C2 178.3(2) . . . . ?
Pd1 S1 C16 C17 -139.3(3) . . . . ?
Pd1 S1 C16 C21 41.9(3) . . . . ?
Pd1 S2 C7 N2 -5.9(3) . . . . ?
Pd1 S2 C7 C8 176.2(2) . . . . ?
Pd1 S2 C10 C15 105.2(3) . . . . ?
Pd1 S2 C10 C11 -70.4(3) . . . . ?
Pd1 O1 C00C O2 3.1(6) . . . . ?
Pd1 O1 C00C C00S -176.1(2) . . . . ?
Pd1 N1 N2 C7 0.5(4) . . . . ?
Pd1 N1 C6 C5 -174.1(2) . . . . ?
Pd1 N1 C6 C1 6.7(4) . . . . ?
S1 C1 C2 C3 -176.9(3) . . . . ?
S1 C16 C17 C18 -178.9(3) . . . . ?
S1 C16 C21 C20 178.1(3) . . . . ?
S2 C7 C8 O3 0.5(5) . . . . ?
S2 C7 C8 C9 -179.0(2) . . . . ?
S2 C10 C15 C14 -175.5(3) . . . . ?
S2 C10 C11 C12 176.7(3) . . . . ?
N1 N2 C7 S2 4.5(4) . . . . ?
N1 N2 C7 C8 -177.8(3) . . . . ?
N1 C6 C5 C4 -178.0(3) . . . . ?
N1 C6 C1 S1 -4.8(4) . . . . ?
N1 C6 C1 C2 178.2(3) . . . . ?
N2 N1 C6 C5 6.4(5) . . . . ?
N2 N1 C6 C1 -172.7(3) . . . . ?
N2 C7 C8 O3 -177.3(3) . . . . ?
N2 C7 C8 C9 3.1(5) . . . . ?
C6 N1 N2 C7 179.9(3) . . . . ?
C6 C5 C4 C3 -0.3(5) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C5 C6 C1 S1 176.0(2) . . . . ?
C5 C6 C1 C2 -1.1(5) . . . . ?
C1 S1 C16 C17 120.0(3) . . . . ?
C1 S1 C16 C21 -58.7(3) . . . . ?
C1 C6 C5 C4 1.2(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C7 S2 C10 C15 -157.1(3) . . . . ?
C7 S2 C10 C11 27.3(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C16 S1 C1 C6 108.2(3) . . . . ?
C16 S1 C1 C2 -74.7(3) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C16 C21 C20 C19 0.3(5) . . . . ?
C17 C16 C21 C20 -0.6(5) . . . . ?
C17 C18 C19 C20 -1.4(6) . . . . ?
C10 S2 C7 N2 -108.3(3) . . . . ?
C10 S2 C7 C8 73.8(3) . . . . ?
C10 C15 C14 C13 -1.2(6) . . . . ?
C10 C11 C12 C13 -1.7(6) . . . . ?
C21 C16 C17 C18 -0.1(5) . . . . ?
C21 C20 C19 C18 0.6(6) . . . . ?
C15 C10 C11 C12 1.3(5) . . . . ?
C15 C14 C13 C12 0.7(6) . . . . ?
C11 C10 C15 C14 0.1(6) . . . . ?
C14 C13 C12 C11 0.7(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 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.900
####################################################################### 
# 
# 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_pd-9_auto
_database_code_depnum_ccdc_archive 'CCDC 2162313'
loop_
_audit_author_name
_audit_author_address
'Firas Awwadi'
;The University of Jordan
Jordan
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-08-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H18 N2 O3 Pd S2'
_chemical_formula_sum            'C18 H18 N2 O3 Pd S2'
_chemical_formula_weight         480.86
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.14680(10)
_cell_length_b                   10.35960(10)
_cell_length_c                   10.77140(10)
_cell_angle_alpha                78.5400(10)
_cell_angle_beta                 61.9760(10)
_cell_angle_gamma                64.6540(10)
_cell_volume                     903.283(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28444
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      37.8590
_cell_measurement_theta_min      2.1190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.280
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_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                8532
_reflns_number_total             9414
_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 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         9414
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.045
_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)+(0.0106P)²+0.7793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0594
_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:
 C5(H5), C3(H3), C4(H4), C18(H18), C14(H14), C2(H2), C16(H16), C17(H17),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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 0.28748(2) 0.50720(2) 0.16592(2) 0.01076(2) Uani 1 1 d . . . . .
S2 S 0.25250(3) 0.35472(3) 0.35502(3) 0.01207(5) Uani 1 1 d . . . . .
S1 S 0.29180(4) 0.69315(3) 0.00854(3) 0.01236(5) Uani 1 1 d . . . . .
O3 O 0.13286(12) 0.32339(10) 0.66074(10) 0.01831(17) Uani 1 1 d . . . . .
O1 O 0.34661(12) 0.34877(10) 0.04160(10) 0.01701(17) Uani 1 1 d . . . . .
O2 O 0.36334(15) 0.47893(11) -0.15419(11) 0.0230(2) Uani 1 1 d . . . . .
N2 N 0.17267(12) 0.61778(11) 0.44028(11) 0.01260(16) Uani 1 1 d . . . . .
N1 N 0.21945(12) 0.64737(10) 0.30580(10) 0.01177(16) Uani 1 1 d . . . . .
C6 C 0.20840(14) 0.78779(12) 0.26623(12) 0.01246(18) Uani 1 1 d . . . . .
C10 C 0.36750(15) 0.36753(13) -0.08782(13) 0.0147(2) Uani 1 1 d . . . . .
C8 C 0.13128(14) 0.44456(13) 0.62763(13) 0.01398(19) Uani 1 1 d . . . . .
C7 C 0.18121(15) 0.48751(12) 0.48049(13) 0.01341(19) Uani 1 1 d . . . . .
C13 C 0.44542(14) 0.24084(12) 0.35052(12) 0.01245(18) Uani 1 1 d . . . . .
C5 C 0.16862(15) 0.89099(13) 0.35808(13) 0.0147(2) Uani 1 1 d . . . . .
H5 H 0.142523 0.868998 0.454643 0.018 Uiso 1 1 calc R U . . .
C1 C 0.24300(14) 0.82388(12) 0.12540(12) 0.01323(19) Uani 1 1 d . . . . .
C3 C 0.20629(17) 1.05975(14) 0.16658(14) 0.0184(2) Uani 1 1 d . . . . .
H3 H 0.207144 1.151542 0.133005 0.022 Uiso 1 1 calc R U . . .
C4 C 0.16739(16) 1.02531(13) 0.30788(14) 0.0170(2) Uani 1 1 d . . . . .
H4 H 0.139560 1.095048 0.370901 0.020 Uiso 1 1 calc R U . . .
C18 C 0.49812(16) 0.09624(14) 0.32783(14) 0.0172(2) Uani 1 1 d . . . . .
H18 H 0.432898 0.060929 0.315153 0.021 Uiso 1 1 calc R U . . .
C14 C 0.53947(16) 0.29432(14) 0.36899(15) 0.0174(2) Uani 1 1 d . . . . .
H14 H 0.502647 0.393588 0.383732 0.021 Uiso 1 1 calc R U . . .
C2 C 0.24389(16) 0.95825(13) 0.07507(14) 0.0168(2) Uani 1 1 d . . . . .
H2 H 0.270085 0.980611 -0.021449 0.020 Uiso 1 1 calc R U . . .
C16 C 0.74202(17) 0.05538(16) 0.34328(15) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.843659 -0.008414 0.341350 0.026 Uiso 1 1 calc R U . . .
C9 C 0.08304(17) 0.54927(14) 0.73456(14) 0.0179(2) Uani 1 1 d . . . . .
H9A H 0.005423 0.529712 0.826041 0.027 Uiso 1 1 calc R U . . .
H9B H 0.033003 0.646579 0.705143 0.027 Uiso 1 1 calc R U . . .
H9C H 0.179224 0.539864 0.742275 0.027 Uiso 1 1 calc R U . . .
C11 C 0.39403(17) 0.23834(14) -0.15564(15) 0.0191(2) Uani 1 1 d . . . . .
H11A H 0.456292 0.151221 -0.120250 0.029 Uiso 1 1 calc R U . . .
H11B H 0.453899 0.243321 -0.257897 0.029 Uiso 1 1 calc R U . . .
H11C H 0.289077 0.236864 -0.132665 0.029 Uiso 1 1 calc R U . . .
C17 C 0.64778(17) 0.00371(15) 0.32389(15) 0.0215(3) Uani 1 1 d . . . . .
H17 H 0.685428 -0.095387 0.307820 0.026 Uiso 1 1 calc R U . . .
C12 C 0.09736(16) 0.75747(15) 0.00319(15) 0.0181(2) Uani 1 1 d . . . . .
H12A H 0.100425 0.691915 -0.053275 0.027 Uiso 1 1 calc R U . . .
H12B H 0.074740 0.852790 -0.039044 0.027 Uiso 1 1 calc R U . . .
H12C H 0.012121 0.762358 0.099020 0.027 Uiso 1 1 calc R U . . .
C15 C 0.68832(17) 0.20024(16) 0.36556(16) 0.0223(3) Uani 1 1 d . . . . .
H15 H 0.753572 0.235290 0.378517 0.027 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 S2 2.3005(3) . ?
Pd1 S1 2.3003(3) . ?
Pd1 O1 2.0303(9) . ?
Pd1 N1 1.9721(10) . ?
S2 C7 1.7917(12) . ?
S2 C13 1.7839(12) . ?
S1 C1 1.7836(12) . ?
S1 C12 1.8182(13) . ?
O3 C8 1.2303(15) . ?
O1 C10 1.2947(16) . ?
O2 C10 1.2262(16) . ?
N2 N1 1.3113(14) . ?
N2 C7 1.3113(15) . ?
N1 C6 1.4032(15) . ?
C6 C5 1.4002(17) . ?
C6 C1 1.3967(17) . ?
C10 C11 1.5141(18) . ?
C8 C7 1.4577(17) . ?
C8 C9 1.5017(18) . ?
C13 C18 1.3880(17) . ?
C13 C14 1.3900(18) . ?
C5 H5 0.9500 . ?
C5 C4 1.3861(17) . ?
C1 C2 1.3921(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3928(19) . ?
C3 C2 1.3921(18) . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.3914(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.3906(19) . ?
C2 H2 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(2) . ?
C16 C15 1.388(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C17 H17 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15 H15 0.9500 . ?

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 S2 169.167(11) . . ?
O1 Pd1 S2 89.39(3) . . ?
O1 Pd1 S1 100.69(3) . . ?
N1 Pd1 S2 84.06(3) . . ?
N1 Pd1 S1 85.71(3) . . ?
N1 Pd1 O1 173.19(4) . . ?
C7 S2 Pd1 94.61(4) . . ?
C13 S2 Pd1 109.13(4) . . ?
C13 S2 C7 101.86(6) . . ?
C1 S1 Pd1 97.23(4) . . ?
C1 S1 C12 98.52(6) . . ?
C12 S1 Pd1 103.89(5) . . ?
C10 O1 Pd1 123.55(8) . . ?
C7 N2 N1 118.12(10) . . ?
N2 N1 Pd1 122.27(8) . . ?
N2 N1 C6 116.73(10) . . ?
C6 N1 Pd1 120.86(8) . . ?
C5 C6 N1 124.06(11) . . ?
C1 C6 N1 117.05(10) . . ?
C1 C6 C5 118.88(11) . . ?
O1 C10 C11 114.40(11) . . ?
O2 C10 O1 125.52(12) . . ?
O2 C10 C11 120.06(12) . . ?
O3 C8 C7 119.57(11) . . ?
O3 C8 C9 121.75(11) . . ?
C7 C8 C9 118.67(11) . . ?
N2 C7 S2 120.75(9) . . ?
N2 C7 C8 122.15(11) . . ?
C8 C7 S2 117.09(9) . . ?
C18 C13 S2 117.29(10) . . ?
C18 C13 C14 121.19(11) . . ?
C14 C13 S2 121.52(9) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.89(12) . . ?
C4 C5 H5 120.1 . . ?
C6 C1 S1 118.97(9) . . ?
C2 C1 S1 120.02(9) . . ?
C2 C1 C6 120.99(11) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.30(12) . . ?
C5 C4 C3 121.10(12) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C13 C18 H18 120.4 . . ?
C13 C18 C17 119.10(13) . . ?
C17 C18 H18 120.4 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 118.96(12) . . ?
C15 C14 H14 120.5 . . ?
C1 C2 C3 119.81(12) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.12(13) . . ?
C15 C16 H16 119.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.30(13) . . ?
C16 C17 H17 119.9 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.33(13) . . ?
C16 C15 H15 119.8 . . ?

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 C7 N2 -2.05(11) . . . . ?
Pd1 S2 C7 C8 176.93(9) . . . . ?
Pd1 S2 C13 C18 -113.94(9) . . . . ?
Pd1 S2 C13 C14 66.08(11) . . . . ?
Pd1 S1 C1 C6 -3.80(10) . . . . ?
Pd1 S1 C1 C2 174.54(10) . . . . ?
Pd1 O1 C10 O2 4.15(19) . . . . ?
Pd1 O1 C10 C11 -174.04(8) . . . . ?
Pd1 N1 C6 C5 -176.79(9) . . . . ?
Pd1 N1 C6 C1 1.80(15) . . . . ?
S2 C13 C18 C17 -179.85(10) . . . . ?
S2 C13 C14 C15 179.49(11) . . . . ?
S1 C1 C2 C3 -179.77(11) . . . . ?
O3 C8 C7 S2 -3.16(16) . . . . ?
O3 C8 C7 N2 175.80(12) . . . . ?
N2 N1 C6 C5 7.44(17) . . . . ?
N2 N1 C6 C1 -173.97(10) . . . . ?
N1 N2 C7 S2 -0.76(16) . . . . ?
N1 N2 C7 C8 -179.69(11) . . . . ?
N1 C6 C5 C4 177.25(12) . . . . ?
N1 C6 C1 S1 1.93(15) . . . . ?
N1 C6 C1 C2 -176.40(11) . . . . ?
C6 C5 C4 C3 -0.4(2) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C7 S2 C13 C18 146.86(10) . . . . ?
C7 S2 C13 C14 -33.12(12) . . . . ?
C7 N2 N1 Pd1 4.13(15) . . . . ?
C7 N2 N1 C6 179.83(11) . . . . ?
C13 S2 C7 N2 108.62(11) . . . . ?
C13 S2 C7 C8 -72.41(10) . . . . ?
C13 C18 C17 C16 0.4(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C5 C6 C1 S1 -179.41(9) . . . . ?
C5 C6 C1 C2 2.27(19) . . . . ?
C1 C6 C5 C4 -1.31(18) . . . . ?
C4 C3 C2 C1 -0.3(2) . . . . ?
C18 C13 C14 C15 -0.5(2) . . . . ?
C14 C13 C18 C17 0.1(2) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C9 C8 C7 S2 175.33(9) . . . . ?
C9 C8 C7 N2 -5.71(18) . . . . ?
C17 C16 C15 C14 0.2(2) . . . . ?
C12 S1 C1 C6 101.49(11) . . . . ?
C12 S1 C1 C2 -80.17(11) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
