# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1920565'
loop_
_audit_author_name
_audit_author_address
'Hadi Rudbari' 'Isfahan University'
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H41 Cl2 N2 P Pd Ru S2'
_chemical_formula_weight         719.04

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7688(17)
_cell_length_b                   8.7665(8)
_cell_length_c                   18.4286(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.410(7)
_cell_angle_gamma                90
_cell_volume                     3031.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    73
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      17.64

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.473
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7755
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_full        0.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.000
_reflns_number_total             6252
_reflns_number_gt                3980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+2.6283P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     291
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.15843(2) 0.30921(5) 0.29071(2) 0.05590(13) Uani 1 1 d . . . . .
Ru1 Ru 0.42660(2) 0.62036(5) 0.37642(2) 0.05310(13) Uani 1 1 d . . . . .
S1 S 0.33167(7) 0.52024(18) 0.44197(6) 0.0611(4) Uani 1 1 d . . . . .
S2 S 0.24488(7) 0.42375(19) 0.22686(6) 0.0653(4) Uani 1 1 d . . . . .
P1 P 0.09872(7) 0.23169(18) 0.19012(7) 0.0604(4) Uani 1 1 d . . . . .
Cl1 Cl 0.07435(9) 0.1828(2) 0.35819(9) 0.1068(6) Uani 1 1 d . . . . .
Cl2 Cl 0.46887(8) 0.36199(19) 0.36131(7) 0.0750(4) Uani 1 1 d . . . . .
N1 N 0.2186(2) 0.3805(5) 0.38093(19) 0.0594(11) Uani 1 1 d . . . . .
N2 N 0.35785(19) 0.5640(5) 0.28925(18) 0.0518(10) Uani 1 1 d . . . . .
C1 C 0.2774(2) 0.4539(6) 0.3725(2) 0.0486(12) Uani 1 1 d . . . . .
C2 C 0.2997(2) 0.4883(6) 0.2975(2) 0.0489(12) Uani 1 1 d . . . . .
C3 C 0.1970(3) 0.3525(8) 0.4558(3) 0.086(2) Uani 1 1 d . . . . .
H3A H 0.233282 0.294180 0.480916 0.128 Uiso 1 1 calc R U . . .
H3B H 0.153002 0.296723 0.455363 0.128 Uiso 1 1 calc R U . . .
H3C H 0.190764 0.448117 0.480219 0.128 Uiso 1 1 calc R U . . .
C4 C 0.3800(3) 0.5970(7) 0.2146(2) 0.0643(15) Uani 1 1 d . . . . .
H4A H 0.420380 0.534870 0.203310 0.096 Uiso 1 1 calc R U . . .
H4B H 0.392780 0.702758 0.210890 0.096 Uiso 1 1 calc R U . . .
H4C H 0.341411 0.575028 0.181156 0.096 Uiso 1 1 calc R U . . .
C5 C 0.1190(3) 0.3346(7) 0.1074(3) 0.0658(15) Uani 1 1 d . . . . .
H5A H 0.170089 0.331813 0.100808 0.079 Uiso 1 1 calc R U . . .
H5B H 0.096561 0.282106 0.066502 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0948(3) 0.4988(7) 0.1066(3) 0.0785(17) Uani 1 1 d . . . . .
H6A H 0.116396 0.551197 0.147992 0.094 Uiso 1 1 calc R U . . .
H6B H 0.043537 0.501934 0.111814 0.094 Uiso 1 1 calc R U . . .
C7 C 0.1140(4) 0.5822(10) 0.0380(4) 0.130(3) Uani 1 1 d . . . . .
H7A H 0.097383 0.685610 0.040434 0.195 Uiso 1 1 calc R U . . .
H7B H 0.164755 0.581584 0.033050 0.195 Uiso 1 1 calc R U . . .
H7C H 0.091875 0.532305 -0.003139 0.195 Uiso 1 1 calc R U . . .
C8 C 0.0021(3) 0.2447(8) 0.1959(3) 0.0753(17) Uani 1 1 d . . . . .
H8A H -0.012256 0.187770 0.238273 0.090 Uiso 1 1 calc R U . . .
H8B H -0.010305 0.350642 0.203932 0.090 Uiso 1 1 calc R U . . .
C9 C -0.0414(3) 0.1874(9) 0.1309(4) 0.098(2) Uani 1 1 d . . . . .
H9A H -0.024539 0.235511 0.087142 0.117 Uiso 1 1 calc R U . . .
H9B H -0.034942 0.078118 0.126117 0.117 Uiso 1 1 calc R U . . .
C10 C -0.1198(3) 0.2225(9) 0.1393(4) 0.112(3) Uani 1 1 d . . . . .
H10A H -0.146158 0.185344 0.097615 0.169 Uiso 1 1 calc R U . . .
H10B H -0.136614 0.173612 0.182180 0.169 Uiso 1 1 calc R U . . .
H10C H -0.126227 0.330778 0.143262 0.169 Uiso 1 1 calc R U . . .
C11 C 0.1207(3) 0.0344(8) 0.1712(4) 0.094(2) Uani 1 1 d . . . . .
H11A H 0.101896 -0.029913 0.209060 0.113 Uiso 1 1 calc R U . . .
H11B H 0.097876 0.004441 0.125558 0.113 Uiso 1 1 calc R U . . .
C12 C 0.2023(4) 0.0079(9) 0.1667(4) 0.114(3) Uani 1 1 d . . . . .
H12A H 0.220586 0.074131 0.129321 0.136 Uiso 1 1 calc R U . . .
H12B H 0.224489 0.038477 0.212488 0.136 Uiso 1 1 calc R U . . .
C13 C 0.2228(5) -0.1410(11) 0.1517(7) 0.187(5) Uani 1 1 d . . . . .
H13A H 0.273858 -0.146226 0.150021 0.281 Uiso 1 1 calc R U . . .
H13B H 0.206382 -0.207646 0.189109 0.281 Uiso 1 1 calc R U . . .
H13C H 0.202470 -0.171912 0.105755 0.281 Uiso 1 1 calc R U . . .
C14 C 0.4109(3) 0.8522(7) 0.4192(3) 0.0725(16) Uani 1 1 d . . . . .
C15 C 0.4547(3) 0.7663(7) 0.4679(3) 0.0666(15) Uani 1 1 d . . . . .
H15A H 0.435472 0.740218 0.515304 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5160(3) 0.6936(7) 0.4473(3) 0.0655(15) Uani 1 1 d . . . . .
H16A H 0.538618 0.619381 0.480281 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5395(3) 0.7041(8) 0.3742(3) 0.0788(18) Uani 1 1 d . . . . .
C18 C 0.4976(4) 0.7895(8) 0.3253(3) 0.083(2) Uani 1 1 d . . . . .
H18A H 0.506472 0.780617 0.273316 0.100 Uiso 1 1 calc R U . . .
C19 C 0.4334(3) 0.8593(7) 0.3474(3) 0.0809(18) Uani 1 1 d . . . . .
H19A H 0.400341 0.899354 0.309990 0.097 Uiso 1 1 calc R U . . .
C20 C 0.3423(4) 0.9261(9) 0.4455(5) 0.116(3) Uani 1 1 d . . . . .
H20A H 0.319062 0.845207 0.473007 0.139 Uiso 1 1 calc R U . . .
C21 C 0.2900(4) 0.9632(10) 0.3854(5) 0.137(3) Uani 1 1 d . U . . .
H21A H 0.284713 0.876790 0.353750 0.206 Uiso 1 1 calc R U . . .
H21B H 0.244698 0.987778 0.405559 0.206 Uiso 1 1 calc R U . . .
H21C H 0.306948 1.048951 0.358409 0.206 Uiso 1 1 calc R U . . .
C22 C 0.3567(4) 1.0431(11) 0.4982(5) 0.150(4) Uani 1 1 d . . . . .
H22A H 0.390797 1.006312 0.533759 0.225 Uiso 1 1 calc R U . . .
H22B H 0.375624 1.131205 0.474488 0.225 Uiso 1 1 calc R U . . .
H22C H 0.313373 1.070032 0.521638 0.225 Uiso 1 1 calc R U . . .
C23 C 0.6060(3) 0.6202(10) 0.3524(4) 0.123(3) Uani 1 1 d . U . . .
H23A H 0.626552 0.569141 0.394045 0.185 Uiso 1 1 calc R U . . .
H23B H 0.593980 0.546416 0.315641 0.185 Uiso 1 1 calc R U . . .
H23C H 0.639780 0.691606 0.333869 0.185 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 N1 2.082(4) . ?
Pd1 P1 2.2477(14) . ?
Pd1 S2 2.2625(13) . ?
Pd1 Cl1 2.3158(15) . ?
Ru1 N2 2.095(4) . ?
Ru1 C19 2.167(6) . ?
Ru1 C15 2.171(5) . ?
Ru1 C16 2.196(5) . ?
Ru1 C14 2.202(6) . ?
Ru1 C18 2.219(6) . ?
Ru1 C17 2.244(5) . ?
Ru1 S1 2.3475(13) . ?
Ru1 Cl2 2.4183(16) . ?
S1 C1 1.719(5) . ?
S2 C2 1.734(5) . ?
P1 C11 1.814(7) . ?
P1 C5 1.820(5) . ?
P1 C8 1.823(5) . ?
N1 C1 1.290(6) . ?
N1 C3 1.469(6) . ?
N2 C2 1.289(5) . ?
N2 C4 1.475(5) . ?
C1 C2 1.485(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.509(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.512(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.518(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.515(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.553(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.391(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.401(8) . ?
C14 C15 1.420(7) . ?
C14 C20 1.530(8) . ?
C15 C16 1.377(7) . ?
C15 H15A 0.9800 . ?
C16 C17 1.431(7) . ?
C16 H16A 0.9800 . ?
C17 C18 1.398(8) . ?
C17 C23 1.511(8) . ?
C18 C19 1.420(8) . ?
C18 H18A 0.9800 . ?
C19 H19A 0.9800 . ?
C20 C22 1.433(10) . ?
C20 C21 1.499(9) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
N1 Pd1 P1 177.05(11) . . ?
N1 Pd1 S2 84.29(11) . . ?
P1 Pd1 S2 93.13(5) . . ?
N1 Pd1 Cl1 94.48(11) . . ?
P1 Pd1 Cl1 88.03(6) . . ?
S2 Pd1 Cl1 177.00(7) . . ?
N2 Ru1 C19 94.44(19) . . ?
N2 Ru1 C15 150.22(19) . . ?
C19 Ru1 C15 66.9(2) . . ?
N2 Ru1 C16 166.41(17) . . ?
C19 Ru1 C16 79.4(2) . . ?
C15 Ru1 C16 36.74(18) . . ?
N2 Ru1 C14 113.99(18) . . ?
C19 Ru1 C14 37.4(2) . . ?
C15 Ru1 C14 37.87(19) . . ?
C16 Ru1 C14 68.0(2) . . ?
N2 Ru1 C18 101.38(18) . . ?
C19 Ru1 C18 37.8(2) . . ?
C15 Ru1 C18 78.4(2) . . ?
C16 Ru1 C18 66.4(2) . . ?
C14 Ru1 C18 67.8(2) . . ?
N2 Ru1 C17 128.84(17) . . ?
C19 Ru1 C17 67.5(2) . . ?
C15 Ru1 C17 67.1(2) . . ?
C16 Ru1 C17 37.59(18) . . ?
C14 Ru1 C17 80.8(2) . . ?
C18 Ru1 C17 36.5(2) . . ?
N2 Ru1 S1 81.10(10) . . ?
C19 Ru1 S1 122.58(19) . . ?
C15 Ru1 S1 89.63(15) . . ?
C16 Ru1 S1 112.44(14) . . ?
C14 Ru1 S1 92.90(16) . . ?
C18 Ru1 S1 160.0(2) . . ?
C17 Ru1 S1 149.42(15) . . ?
N2 Ru1 Cl2 83.58(12) . . ?
C19 Ru1 Cl2 148.84(19) . . ?
C15 Ru1 Cl2 124.55(15) . . ?
C16 Ru1 Cl2 95.41(16) . . ?
C14 Ru1 Cl2 162.33(14) . . ?
C18 Ru1 Cl2 112.0(2) . . ?
C17 Ru1 Cl2 89.52(19) . . ?
S1 Ru1 Cl2 87.96(5) . . ?
C1 S1 Ru1 100.76(16) . . ?
C2 S2 Pd1 100.04(16) . . ?
C11 P1 C5 105.0(3) . . ?
C11 P1 C8 107.5(3) . . ?
C5 P1 C8 104.3(3) . . ?
C11 P1 Pd1 109.6(2) . . ?
C5 P1 Pd1 115.52(18) . . ?
C8 P1 Pd1 114.18(19) . . ?
C1 N1 C3 117.0(4) . . ?
C1 N1 Pd1 120.1(3) . . ?
C3 N1 Pd1 122.9(3) . . ?
C2 N2 C4 118.0(4) . . ?
C2 N2 Ru1 122.6(3) . . ?
C4 N2 Ru1 119.0(3) . . ?
N1 C1 C2 118.4(4) . . ?
N1 C1 S1 124.9(3) . . ?
C2 C1 S1 116.7(3) . . ?
N2 C2 C1 118.3(4) . . ?
N2 C2 S2 124.6(3) . . ?
C1 C2 S2 117.1(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 P1 114.3(4) . . ?
C6 C5 H5A 108.7 . . ?
P1 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
P1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5 C6 C7 113.0(5) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 116.7(4) . . ?
C9 C8 H8A 108.1 . . ?
P1 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
P1 C8 H8B 108.1 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 110.9(6) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 112.4(5) . . ?
C12 C11 H11A 109.1 . . ?
P1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
P1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 115.4(7) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 116.0(6) . . ?
C19 C14 C20 123.8(6) . . ?
C15 C14 C20 120.2(6) . . ?
C19 C14 Ru1 69.9(4) . . ?
C15 C14 Ru1 69.9(3) . . ?
C20 C14 Ru1 128.7(5) . . ?
C16 C15 C14 123.1(5) . . ?
C16 C15 Ru1 72.6(3) . . ?
C14 C15 Ru1 72.2(3) . . ?
C16 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
Ru1 C15 H15A 117.8 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 Ru1 70.6(3) . . ?
C17 C16 Ru1 73.0(3) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
Ru1 C16 H16A 119.2 . . ?
C18 C17 C16 117.3(6) . . ?
C18 C17 C23 123.1(6) . . ?
C16 C17 C23 119.6(6) . . ?
C18 C17 Ru1 70.7(3) . . ?
C16 C17 Ru1 69.4(3) . . ?
C23 C17 Ru1 129.2(5) . . ?
C17 C18 C19 121.0(5) . . ?
C17 C18 Ru1 72.7(3) . . ?
C19 C18 Ru1 69.1(3) . . ?
C17 C18 H18A 118.7 . . ?
C19 C18 H18A 118.7 . . ?
Ru1 C18 H18A 118.7 . . ?
C14 C19 C18 121.9(5) . . ?
C14 C19 Ru1 72.7(4) . . ?
C18 C19 Ru1 73.1(4) . . ?
C14 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
Ru1 C19 H19A 118.7 . . ?
C22 C20 C21 117.0(7) . . ?
C22 C20 C14 111.8(6) . . ?
C21 C20 C14 113.5(6) . . ?
C22 C20 H20A 104.3 . . ?
C21 C20 H20A 104.3 . . ?
C14 C20 H20A 104.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
C3 N1 C1 C2 -178.2(5) . . . . ?
Pd1 N1 C1 C2 1.3(6) . . . . ?
C3 N1 C1 S1 0.1(7) . . . . ?
Pd1 N1 C1 S1 179.5(3) . . . . ?
Ru1 S1 C1 N1 176.4(4) . . . . ?
Ru1 S1 C1 C2 -5.4(4) . . . . ?
C4 N2 C2 C1 179.6(4) . . . . ?
Ru1 N2 C2 C1 6.3(6) . . . . ?
C4 N2 C2 S2 -0.6(7) . . . . ?
Ru1 N2 C2 S2 -174.0(2) . . . . ?
N1 C1 C2 N2 178.8(5) . . . . ?
S1 C1 C2 N2 0.4(6) . . . . ?
N1 C1 C2 S2 -0.9(6) . . . . ?
S1 C1 C2 S2 -179.3(3) . . . . ?
Pd1 S2 C2 N2 -179.6(4) . . . . ?
Pd1 S2 C2 C1 0.2(4) . . . . ?
C11 P1 C5 C6 171.6(4) . . . . ?
C8 P1 C5 C6 58.6(5) . . . . ?
Pd1 P1 C5 C6 -67.5(4) . . . . ?
P1 C5 C6 C7 178.6(5) . . . . ?
C11 P1 C8 C9 -55.5(6) . . . . ?
C5 P1 C8 C9 55.6(6) . . . . ?
Pd1 P1 C8 C9 -177.4(4) . . . . ?
P1 C8 C9 C10 -173.1(5) . . . . ?
C5 P1 C11 C12 70.6(5) . . . . ?
C8 P1 C11 C12 -178.7(5) . . . . ?
Pd1 P1 C11 C12 -54.0(5) . . . . ?
P1 C11 C12 C13 -179.5(8) . . . . ?
C19 C14 C15 C16 0.1(9) . . . . ?
C20 C14 C15 C16 178.2(6) . . . . ?
Ru1 C14 C15 C16 54.3(5) . . . . ?
C19 C14 C15 Ru1 -54.2(5) . . . . ?
C20 C14 C15 Ru1 123.9(6) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
Ru1 C15 C16 C17 55.4(5) . . . . ?
C14 C15 C16 Ru1 -54.2(5) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
Ru1 C16 C17 C18 53.8(5) . . . . ?
C15 C16 C17 C23 -178.6(6) . . . . ?
Ru1 C16 C17 C23 -124.3(6) . . . . ?
C15 C16 C17 Ru1 -54.3(5) . . . . ?
C16 C17 C18 C19 -1.6(9) . . . . ?
C23 C17 C18 C19 176.4(6) . . . . ?
Ru1 C17 C18 C19 51.5(5) . . . . ?
C16 C17 C18 Ru1 -53.1(5) . . . . ?
C23 C17 C18 Ru1 124.9(6) . . . . ?
C15 C14 C19 C18 -2.3(9) . . . . ?
C20 C14 C19 C18 179.7(6) . . . . ?
Ru1 C14 C19 C18 -56.4(5) . . . . ?
C15 C14 C19 Ru1 54.2(5) . . . . ?
C20 C14 C19 Ru1 -123.8(6) . . . . ?
C17 C18 C19 C14 3.1(9) . . . . ?
Ru1 C18 C19 C14 56.2(5) . . . . ?
C17 C18 C19 Ru1 -53.2(5) . . . . ?
C19 C14 C20 C22 -116.5(8) . . . . ?
C15 C14 C20 C22 65.5(10) . . . . ?
Ru1 C14 C20 C22 153.0(6) . . . . ?
C19 C14 C20 C21 18.5(10) . . . . ?
C15 C14 C20 C21 -159.4(6) . . . . ?
Ru1 C14 C20 C21 -71.9(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3A S1 0.96 2.81 2.940(6) 87.9 .
C4 H4C S2 0.96 2.41 2.970(5) 116.6 .
C6 H6B Cl1 0.97 2.79 3.634(6) 146.1 2
C18 H18A Cl2 0.98 2.63 3.569(6) 159.7 2_655
C10 H10B Pd1 0.96 3.26 3.920(7) 127.5 2_545

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1920566'
loop_
_audit_author_name
_audit_author_address
'Hadi Rudbari' 'Isfahan University'
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H52 Cl2 N2 P2 Pd2 S2'
_chemical_formula_weight         778.43

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'
P P 0.1023 0.0942 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7730(17)
_cell_length_b                   14.705(2)
_cell_length_c                   11.9647(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.419(12)
_cell_angle_gamma                90
_cell_volume                     1700.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1129
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      21.05

_exptl_crystal_description       flat
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    1.447
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3207
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         24.987
_diffrn_reflns_theta_full        0.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.000
_reflns_number_total             2991
_reflns_number_gt                2101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2991
_refine_ls_number_parameters     158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0694
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.84501(3) 0.07358(2) 0.67158(3) 0.03881(11) Uani 1 1 d . . . . .
Cl1 Cl 0.87549(13) 0.20268(9) 0.78540(10) 0.0632(4) Uani 1 1 d . . . . .
S1 S 0.82348(11) -0.05661(8) 0.56935(10) 0.0497(3) Uani 1 1 d . . . . .
P1 P 0.64676(11) 0.05218(8) 0.74331(9) 0.0450(3) Uani 1 1 d . . . . .
N1 N 1.0203(3) 0.0940(2) 0.5924(3) 0.0394(8) Uani 1 1 d . . . . .
C1 C 0.9553(4) -0.0407(2) 0.4880(3) 0.0325(9) Uani 1 1 d . . . . .
C2 C 1.1034(4) 0.1767(3) 0.6147(4) 0.0526(12) Uani 1 1 d . . . . .
H2A H 1.196180 0.165548 0.597973 0.063 Uiso 1 1 calc R U . . .
H2B H 1.110218 0.192476 0.693980 0.063 Uiso 1 1 calc R U . . .
C3 C 1.0397(6) 0.2549(3) 0.5434(4) 0.0787(17) Uani 1 1 d . . . . .
H3A H 1.031463 0.238841 0.464942 0.118 Uiso 1 1 calc R U . . .
H3B H 1.097376 0.307680 0.557520 0.118 Uiso 1 1 calc R U . . .
H3C H 0.949629 0.267807 0.562523 0.118 Uiso 1 1 calc R U . . .
C4 C 0.6775(5) 0.0256(3) 0.8940(3) 0.0547(12) Uani 1 1 d . . . . .
H4A H 0.716748 0.078748 0.934805 0.066 Uiso 1 1 calc R U . . .
H4B H 0.589417 0.012966 0.919016 0.066 Uiso 1 1 calc R U . . .
C5 C 0.7716(6) -0.0532(4) 0.9242(4) 0.0766(17) Uani 1 1 d . . . . .
H5A H 0.860235 -0.040929 0.899870 0.092 Uiso 1 1 calc R U . . .
H5B H 0.732660 -0.106811 0.884221 0.092 Uiso 1 1 calc R U . . .
C6 C 0.7941(7) -0.0725(4) 1.0519(4) 0.100(2) Uani 1 1 d . . . . .
H6A H 0.825277 -0.018145 1.092174 0.150 Uiso 1 1 calc R U . . .
H6B H 0.862453 -0.119390 1.068650 0.150 Uiso 1 1 calc R U . . .
H6C H 0.708621 -0.092139 1.074658 0.150 Uiso 1 1 calc R U . . .
C7 C 0.5436(4) 0.1550(3) 0.7343(4) 0.0528(12) Uani 1 1 d . . . . .
H7A H 0.455603 0.141117 0.758838 0.063 Uiso 1 1 calc R U . . .
H7B H 0.590290 0.199280 0.786685 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5156(5) 0.1980(3) 0.6188(4) 0.0611(13) Uani 1 1 d . . . . .
H8A H 0.456616 0.158178 0.568113 0.073 Uiso 1 1 calc R U . . .
H8B H 0.602122 0.205377 0.589141 0.073 Uiso 1 1 calc R U . . .
C9 C 0.4452(5) 0.2912(4) 0.6229(5) 0.0778(16) Uani 1 1 d . . . . .
H9A H 0.356264 0.283481 0.646694 0.117 Uiso 1 1 calc R U . . .
H9B H 0.433810 0.318324 0.549162 0.117 Uiso 1 1 calc R U . . .
H9C H 0.501549 0.329916 0.675452 0.117 Uiso 1 1 calc R U . . .
C10 C 0.5344(4) -0.0371(3) 0.6758(4) 0.0475(11) Uani 1 1 d . . . . .
H10A H 0.518185 -0.024936 0.595260 0.057 Uiso 1 1 calc R U . . .
H10B H 0.584096 -0.094241 0.686497 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3946(5) -0.0496(3) 0.7155(4) 0.0620(14) Uani 1 1 d . . . . .
H11A H 0.409074 -0.061961 0.796037 0.074 Uiso 1 1 calc R U . . .
H11B H 0.342504 0.006589 0.703400 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3111(5) -0.1257(4) 0.6553(4) 0.0660(14) Uani 1 1 d . . . . .
H12A H 0.292317 -0.112436 0.576006 0.099 Uiso 1 1 calc R U . . .
H12B H 0.225368 -0.131750 0.684951 0.099 Uiso 1 1 calc R U . . .
H12C H 0.362205 -0.181515 0.666649 0.099 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 N1 2.097(3) . ?
Pd1 P1 2.2531(12) . ?
Pd1 S1 2.2649(12) . ?
Pd1 Cl1 2.3299(12) . ?
S1 C1 1.740(4) . ?
P1 C7 1.812(5) . ?
P1 C10 1.822(4) . ?
P1 C4 1.826(4) . ?
N1 C1 1.291(5) 3_756 ?
N1 C2 1.465(5) . ?
C1 C1 1.484(7) 3_756 ?
C2 C3 1.511(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.491(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.538(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.508(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.537(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.522(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.506(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 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
N1 Pd1 P1 175.57(9) . . ?
N1 Pd1 S1 83.95(9) . . ?
P1 Pd1 S1 94.04(4) . . ?
N1 Pd1 Cl1 95.99(9) . . ?
P1 Pd1 Cl1 86.25(4) . . ?
S1 Pd1 Cl1 176.53(5) . . ?
C1 S1 Pd1 99.80(13) . . ?
C7 P1 C10 106.3(2) . . ?
C7 P1 C4 104.3(2) . . ?
C10 P1 C4 106.6(2) . . ?
C7 P1 Pd1 111.28(15) . . ?
C10 P1 Pd1 115.32(14) . . ?
C4 P1 Pd1 112.31(15) . . ?
C1 N1 C2 118.8(3) 3_756 . ?
C1 N1 Pd1 120.2(3) 3_756 . ?
C2 N1 Pd1 120.3(3) . . ?
N1 C1 C1 117.8(4) 3_756 3_756 ?
N1 C1 S1 124.6(3) 3_756 . ?
C1 C1 S1 117.6(4) 3_756 . ?
N1 C2 C3 110.9(4) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 P1 114.3(3) . . ?
C5 C4 H4A 108.7 . . ?
P1 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
P1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 C6 112.2(4) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P1 115.4(3) . . ?
C8 C7 H7A 108.4 . . ?
P1 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
P1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 111.5(4) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 117.3(3) . . ?
C11 C10 H10A 108.0 . . ?
P1 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
P1 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 C10 112.9(4) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 S1 C1 N1 -174.2(3) . . . 3_756 ?
Pd1 S1 C1 C1 4.9(4) . . . 3_756 ?
C1 N1 C2 C3 88.3(5) 3_756 . . . ?
Pd1 N1 C2 C3 -81.9(4) . . . . ?
C7 P1 C4 C5 -175.1(4) . . . . ?
C10 P1 C4 C5 72.7(4) . . . . ?
Pd1 P1 C4 C5 -54.5(4) . . . . ?
P1 C4 C5 C6 179.9(4) . . . . ?
C10 P1 C7 C8 -73.8(4) . . . . ?
C4 P1 C7 C8 173.8(3) . . . . ?
Pd1 P1 C7 C8 52.5(4) . . . . ?
P1 C7 C8 C9 -172.1(3) . . . . ?
C7 P1 C10 C11 -51.9(4) . . . . ?
C4 P1 C10 C11 58.9(4) . . . . ?
Pd1 P1 C10 C11 -175.7(3) . . . . ?
P1 C10 C11 C12 -179.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12A Pd1 0.96 3.12 4.058(5) 165.7 3_656

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.073

