# 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_PB-785
_database_code_depnum_ccdc_archive 'CCDC 1898855'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;ICT Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C39 H43 Cl N3 P Pd S'
_chemical_formula_sum            'C39 H43 Cl N3 P Pd S'
_chemical_formula_weight         758.64

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   10.0673(7)
_cell_length_b                   20.0097(13)
_cell_length_c                   17.8258(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.505(2)
_cell_angle_gamma                90
_cell_volume                     3551.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8416
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      21.33

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.6992
_exptl_absorpt_correction_T_max  0.7458

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_number            69386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.459
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             6479
_reflns_number_gt                4978
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       APEX2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+2.0764P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6479
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6500(4) 0.35640(18) 0.7622(2) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.7668(4) 0.39887(19) 0.7993(2) 0.0289(9) Uani 1 1 d . . . . .
H2 H 0.8023 0.4275 0.7608 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8696(4) 0.3469(2) 0.8308(2) 0.0306(9) Uani 1 1 d . . . . .
C4 C 1.0029(4) 0.3541(2) 0.8618(2) 0.0355(10) Uani 1 1 d . . . . .
H4 H 1.0441 0.3969 0.8662 0.043 Uiso 1 1 calc R U . . .
C5 C 1.0752(5) 0.2968(2) 0.8866(3) 0.0450(12) Uani 1 1 d . . . . .
H5 H 1.167 0.3005 0.9082 0.054 Uiso 1 1 calc R U . . .
C6 C 1.0141(5) 0.2337(2) 0.8799(3) 0.0458(12) Uani 1 1 d . . . . .
H6 H 1.0641 0.1954 0.8987 0.055 Uiso 1 1 calc R U . . .
C7 C 0.8822(5) 0.2265(2) 0.8463(3) 0.0409(11) Uani 1 1 d . . . . .
H7 H 0.8418 0.1836 0.8408 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8095(4) 0.28353(19) 0.8208(2) 0.0290(9) Uani 1 1 d . . . . .
C9 C 0.6747(4) 0.29128(19) 0.7778(2) 0.0287(9) Uani 1 1 d . . . . .
C10 C 0.6710(5) 0.3921(2) 0.9469(3) 0.0408(11) Uani 1 1 d . . . . .
H10 H 0.6506 0.3481 0.921 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5485(5) 0.4107(3) 0.9811(3) 0.0582(15) Uani 1 1 d . . . . .
H11A H 0.5246 0.3739 1.0128 0.087 Uiso 1 1 calc R U . . .
H11B H 0.4737 0.4195 0.9405 0.087 Uiso 1 1 calc R U . . .
H11C H 0.5672 0.4509 1.0122 0.087 Uiso 1 1 calc R U . . .
C12 C 0.7919(5) 0.3802(2) 1.0087(3) 0.0500(13) Uani 1 1 d . . . . .
H12A H 0.8129 0.4215 1.0376 0.075 Uiso 1 1 calc R U . . .
H12B H 0.8697 0.3668 0.985 0.075 Uiso 1 1 calc R U . . .
H12C H 0.7704 0.3448 1.0429 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8435(4) 0.5084(2) 0.9099(2) 0.0322(10) Uani 1 1 d . . . . .
H13 H 0.9218 0.4814 0.9342 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8889(4) 0.5498(2) 0.8466(3) 0.0425(11) Uani 1 1 d . . . . .
H14A H 0.8108 0.5716 0.8172 0.064 Uiso 1 1 calc R U . . .
H14B H 0.932 0.5205 0.8132 0.064 Uiso 1 1 calc R U . . .
H14C H 0.953 0.5839 0.8686 0.064 Uiso 1 1 calc R U . . .
C15 C 0.7994(5) 0.5542(2) 0.9700(2) 0.0388(11) Uani 1 1 d . . . . .
H15A H 0.8733 0.5844 0.9894 0.058 Uiso 1 1 calc R U . . .
H15B H 0.7752 0.5271 1.0118 0.058 Uiso 1 1 calc R U . . .
H15C H 0.7215 0.5805 0.9475 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5830(4) 0.2334(2) 0.7539(2) 0.0348(10) Uani 1 1 d . . . . .
H16A H 0.5128 0.2483 0.7125 0.042 Uiso 1 1 calc R U . . .
H16B H 0.6356 0.1978 0.7333 0.042 Uiso 1 1 calc R U . . .
C17 C 0.5157(4) 0.20402(19) 0.8160(2) 0.0296(9) Uani 1 1 d . . . . .
C18 C 0.4639(4) 0.1397(2) 0.8104(2) 0.0364(10) Uani 1 1 d . . . . .
H18 H 0.4758 0.1122 0.7684 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3953(5) 0.1159(2) 0.8658(3) 0.0466(12) Uani 1 1 d . . . . .
H19 H 0.358 0.0722 0.8626 0.056 Uiso 1 1 calc R U . . .
C20 C 0.3817(5) 0.1566(2) 0.9259(3) 0.0469(12) Uani 1 1 d . . . . .
H20 H 0.334 0.1416 0.9649 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4377(5) 0.2190(2) 0.9293(3) 0.0485(12) Uani 1 1 d . . . . .
H21 H 0.4296 0.2462 0.9721 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5332(4) 0.38646(19) 0.7144(2) 0.0278(9) Uani 1 1 d . . . . .
C23 C 0.4211(4) 0.4116(2) 0.5910(2) 0.0306(9) Uani 1 1 d . . . . .
C24 C 0.3399(4) 0.3658(2) 0.5474(2) 0.0356(10) Uani 1 1 d . . . . .
C25 C 0.2357(5) 0.3875(3) 0.4950(3) 0.0508(13) Uani 1 1 d . . . . .
H25 H 0.1795 0.3559 0.4658 0.061 Uiso 1 1 calc R U . . .
C26 C 0.2118(5) 0.4550(3) 0.4842(3) 0.0580(14) Uani 1 1 d . . . . .
H26 H 0.1372 0.4699 0.4492 0.07 Uiso 1 1 calc R U . . .
C27 C 0.2954(5) 0.5001(3) 0.5238(3) 0.0507(13) Uani 1 1 d . . . . .
H27 H 0.2805 0.5464 0.5139 0.061 Uiso 1 1 calc R U . . .
C28 C 0.4030(5) 0.4808(2) 0.5788(2) 0.0388(11) Uani 1 1 d . . . . .
C29 C 0.3653(6) 0.2921(2) 0.5569(3) 0.0515(13) Uani 1 1 d . . . . .
H29A H 0.4619 0.2834 0.5606 0.077 Uiso 1 1 calc R U . . .
H29B H 0.3174 0.2682 0.513 0.077 Uiso 1 1 calc R U . . .
H29C H 0.3334 0.2766 0.6032 0.077 Uiso 1 1 calc R U . . .
C30 C 0.4941(5) 0.5324(2) 0.6192(3) 0.0527(13) Uani 1 1 d . . . . .
H30A H 0.5083 0.5682 0.5837 0.079 Uiso 1 1 calc R U . . .
H30B H 0.5805 0.5118 0.639 0.079 Uiso 1 1 calc R U . . .
H30C H 0.4532 0.5509 0.6612 0.079 Uiso 1 1 calc R U . . .
C31 C 0.2583(4) 0.3647(2) 0.7248(2) 0.0305(9) Uani 1 1 d . . . . .
C32 C 0.0518(4) 0.29764(19) 0.6721(2) 0.0284(9) Uani 1 1 d . . . . .
C33 C 0.0465(4) 0.2276(2) 0.6748(2) 0.0317(9) Uani 1 1 d . . . . .
C34 C -0.0764(4) 0.1983(2) 0.6446(3) 0.0408(11) Uani 1 1 d . . . . .
H34 H -0.0844 0.151 0.6441 0.049 Uiso 1 1 calc R U . . .
C35 C -0.1857(4) 0.2367(2) 0.6157(2) 0.0422(11) Uani 1 1 d . . . . .
H35 H -0.2679 0.2156 0.5957 0.051 Uiso 1 1 calc R U . . .
C36 C -0.1768(4) 0.3056(2) 0.6155(2) 0.0404(11) Uani 1 1 d . . . . .
H36 H -0.2536 0.3312 0.596 0.048 Uiso 1 1 calc R U . . .
C37 C -0.0578(4) 0.3381(2) 0.6431(2) 0.0323(9) Uani 1 1 d . . . . .
C38 C 0.1651(5) 0.1865(2) 0.7084(3) 0.0469(12) Uani 1 1 d . . . . .
H38A H 0.2434 0.1988 0.6846 0.07 Uiso 1 1 calc R U . . .
H38B H 0.145 0.139 0.6993 0.07 Uiso 1 1 calc R U . . .
H38C H 0.1844 0.1948 0.7631 0.07 Uiso 1 1 calc R U . . .
C39 C -0.0432(5) 0.4119(2) 0.6422(3) 0.0464(12) Uani 1 1 d . . . . .
H39A H 0.014 0.4246 0.6046 0.07 Uiso 1 1 calc R U . . .
H39B H -0.0022 0.4274 0.6925 0.07 Uiso 1 1 calc R U . . .
H39C H -0.1319 0.4325 0.629 0.07 Uiso 1 1 calc R U . . .
Cl1 Cl 0.22079(10) 0.49185(6) 0.82022(7) 0.0428(3) Uani 1 1 d . . . . .
N1 N 0.5032(4) 0.24383(18) 0.8754(2) 0.0415(9) Uani 1 1 d . . . . .
N2 N 0.5301(3) 0.38651(16) 0.64328(19) 0.0300(8) Uani 1 1 d . . . . .
N3 N 0.1716(3) 0.32928(16) 0.70185(19) 0.0305(8) Uani 1 1 d . . . . .
P1 P 0.70813(10) 0.45083(5) 0.87323(6) 0.0260(2) Uani 1 1 d . . . . .
Pd1 Pd 0.39409(3) 0.42893(2) 0.76907(2) 0.02614(11) Uani 1 1 d . . . . .
S1 S 0.55273(10) 0.50684(5) 0.82657(6) 0.0322(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.348(5) . ?
C1 C22 1.475(5) . ?
C1 C2 1.520(5) . ?
C2 C3 1.515(5) . ?
C2 P1 1.843(4) . ?
C2 H2 1 . ?
C3 C4 1.381(6) . ?
C3 C8 1.405(6) . ?
C4 C5 1.395(6) . ?
C4 H4 0.95 . ?
C5 C6 1.401(7) . ?
C5 H5 0.95 . ?
C6 C7 1.381(6) . ?
C6 H6 0.95 . ?
C7 C8 1.395(6) . ?
C7 H7 0.95 . ?
C8 C9 1.465(5) . ?
C9 C16 1.503(5) . ?
C10 C11 1.501(6) . ?
C10 C12 1.534(7) . ?
C10 P1 1.842(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.522(6) . ?
C13 C15 1.526(6) . ?
C13 P1 1.830(4) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C17 1.500(6) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 N1 1.345(5) . ?
C17 C18 1.388(6) . ?
C18 C19 1.372(6) . ?
C18 H18 0.95 . ?
C19 C20 1.368(7) . ?
C19 H19 0.95 . ?
C20 C21 1.369(6) . ?
C20 H20 0.95 . ?
C21 N1 1.339(6) . ?
C21 H21 0.95 . ?
C22 N2 1.264(5) . ?
C22 Pd1 2.009(4) . ?
C23 C24 1.388(6) . ?
C23 C28 1.408(6) . ?
C23 N2 1.422(5) . ?
C24 C25 1.368(6) . ?
C24 C29 1.501(6) . ?
C25 C26 1.381(7) . ?
C25 H25 0.95 . ?
C26 C27 1.358(7) . ?
C26 H26 0.95 . ?
C27 C28 1.404(6) . ?
C27 H27 0.95 . ?
C28 C30 1.493(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N3 1.151(5) . ?
C31 Pd1 1.956(4) . ?
C32 N3 1.396(5) . ?
C32 C33 1.404(5) . ?
C32 C37 1.404(6) . ?
C33 C34 1.403(6) . ?
C33 C38 1.499(6) . ?
C34 C35 1.378(6) . ?
C34 H34 0.95 . ?
C35 C36 1.382(6) . ?
C35 H35 0.95 . ?
C36 C37 1.388(6) . ?
C36 H36 0.95 . ?
C37 C39 1.484(6) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
Cl1 Pd1 2.4354(10) . ?
P1 S1 2.0026(14) . ?
Pd1 S1 2.3552(10) . ?

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
C9 C1 C22 128.3(4) . . ?
C9 C1 C2 110.1(3) . . ?
C22 C1 C2 121.5(3) . . ?
C3 C2 C1 102.7(3) . . ?
C3 C2 P1 113.3(3) . . ?
C1 C2 P1 108.5(3) . . ?
C3 C2 H2 110.7 . . ?
C1 C2 H2 110.7 . . ?
P1 C2 H2 110.7 . . ?
C4 C3 C8 121.3(4) . . ?
C4 C3 C2 130.3(4) . . ?
C8 C3 C2 108.3(3) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.7(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C3 120.1(4) . . ?
C7 C8 C9 131.2(4) . . ?
C3 C8 C9 108.6(3) . . ?
C1 C9 C8 109.8(3) . . ?
C1 C9 C16 126.9(4) . . ?
C8 C9 C16 123.3(4) . . ?
C11 C10 C12 111.1(4) . . ?
C11 C10 P1 113.3(3) . . ?
C12 C10 P1 112.8(3) . . ?
C11 C10 H10 106.4 . . ?
C12 C10 H10 106.4 . . ?
P1 C10 H10 106.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 110.2(3) . . ?
C14 C13 P1 111.5(3) . . ?
C15 C13 P1 110.5(3) . . ?
C14 C13 H13 108.2 . . ?
C15 C13 H13 108.2 . . ?
P1 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C9 114.7(3) . . ?
C17 C16 H16A 108.6 . . ?
C9 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C9 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N1 C17 C18 122.0(4) . . ?
N1 C17 C16 117.0(3) . . ?
C18 C17 C16 121.0(4) . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
N1 C21 C20 123.4(4) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
N2 C22 C1 118.7(3) . . ?
N2 C22 Pd1 124.8(3) . . ?
C1 C22 Pd1 116.5(3) . . ?
C24 C23 C28 120.7(4) . . ?
C24 C23 N2 117.8(4) . . ?
C28 C23 N2 121.2(4) . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 C29 119.3(4) . . ?
C23 C24 C29 120.6(4) . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 122.3(5) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C23 116.6(4) . . ?
C27 C28 C30 120.1(4) . . ?
C23 C28 C30 123.3(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 Pd1 174.8(3) . . ?
N3 C32 C33 118.4(4) . . ?
N3 C32 C37 117.8(4) . . ?
C33 C32 C37 123.8(4) . . ?
C34 C33 C32 116.2(4) . . ?
C34 C33 C38 121.9(4) . . ?
C32 C33 C38 121.9(4) . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 121.3(4) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 116.8(4) . . ?
C36 C37 C39 123.0(4) . . ?
C32 C37 C39 120.3(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 N1 C17 117.3(4) . . ?
C22 N2 C23 124.1(3) . . ?
C31 N3 C32 168.9(4) . . ?
C13 P1 C10 111.5(2) . . ?
C13 P1 C2 108.05(18) . . ?
C10 P1 C2 105.67(19) . . ?
C13 P1 S1 106.89(14) . . ?
C10 P1 S1 115.14(16) . . ?
C2 P1 S1 109.39(13) . . ?
C31 Pd1 C22 91.26(15) . . ?
C31 Pd1 S1 177.67(12) . . ?
C22 Pd1 S1 90.83(11) . . ?
C31 Pd1 Cl1 89.66(11) . . ?
C22 Pd1 Cl1 171.74(12) . . ?
S1 Pd1 Cl1 88.40(4) . . ?
P1 S1 Pd1 104.37(5) . . ?

####################################################################### 
# 
# 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_CL08_a
_database_code_depnum_ccdc_archive 'CCDC 1898996'
loop_
_audit_author_name
_audit_author_address
'Sonia Mallet-Ladeira'
;ICT Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2019-02-22 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H27 Cl3 N P Pd S'
_chemical_formula_weight         581.22

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0650(5)
_cell_length_b                   10.7440(6)
_cell_length_c                   13.3785(8)
_cell_angle_alpha                80.298(2)
_cell_angle_beta                 75.096(2)
_cell_angle_gamma                78.795(2)
_cell_volume                     1225.46(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      28.37

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6441
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      253(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker D8-Venture CMOS detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            21191
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.131
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4316
_reflns_number_gt                3675
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0136P)²+3.5392P] 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         4316
_refine_ls_number_parameters     294
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0774
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.147
_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
C1 C 0.3820(4) 0.3669(4) 0.4356(3) 0.0272(8) Uani 1 1 d . . . . .
H1 H 0.416925 0.309707 0.494101 0.033 Uiso 1 1 calc R U . . .
C2 C 0.5243(4) 0.4133(4) 0.3557(3) 0.0282(8) Uani 1 1 d . . . . .
H2 H 0.615506 0.386766 0.386519 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4848(5) 0.5577(4) 0.3459(3) 0.0326(9) Uani 1 1 d . . . . .
C4 C 0.5695(6) 0.6501(4) 0.2862(4) 0.0433(11) Uani 1 1 d . . . . .
H4 H 0.664786 0.626204 0.240259 0.052 Uiso 1 1 calc R U . . .
C5 C 0.5119(6) 0.7781(5) 0.2951(4) 0.0514(13) Uani 1 1 d . . . . .
H5 H 0.567924 0.841116 0.253916 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3731(6) 0.8144(4) 0.3640(4) 0.0464(12) Uani 1 1 d . . . . .
H6 H 0.334812 0.901708 0.368119 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2905(5) 0.7233(4) 0.4266(4) 0.0378(10) Uani 1 1 d . . . . .
H7 H 0.198109 0.747647 0.475028 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3466(5) 0.5945(4) 0.4166(3) 0.0306(9) Uani 1 1 d . . . . .
C9 C 0.2799(5) 0.4830(4) 0.4755(3) 0.0276(8) Uani 1 1 d . . . . .
C10 C 0.1520(5) 0.4817(4) 0.5534(3) 0.0324(9) Uani 1 1 d . . . . .
H10 H 0.098993 0.559641 0.576662 0.039 Uiso 1 1 calc R U . . .
C11 C 0.0924(5) 0.3647(4) 0.6028(3) 0.0321(9) Uani 1 1 d . . . . .
C12 C 0.0068(5) 0.3529(5) 0.7056(3) 0.0434(11) Uani 1 1 d . . . . .
H12 H -0.018842 0.423653 0.743152 0.052 Uiso 1 1 calc R U . . .
C13 C -0.0404(6) 0.2388(5) 0.7527(4) 0.0515(13) Uani 1 1 d . . . . .
H13 H -0.096636 0.230446 0.822462 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0040(6) 0.1363(5) 0.6957(4) 0.0450(11) Uani 1 1 d . . . . .
H14 H -0.031908 0.056457 0.726848 0.054 Uiso 1 1 calc R U . . .
C15 C 0.0735(5) 0.1531(4) 0.5933(3) 0.0361(10) Uani 1 1 d . . . . .
H15 H 0.094453 0.084297 0.554009 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6686(5) 0.1746(4) 0.2679(4) 0.0397(10) Uani 1 1 d . . . . .
H16 H 0.771580 0.187546 0.272769 0.048 Uiso 1 1 calc R U . . .
C17 C 0.5980(6) 0.1005(4) 0.3705(4) 0.0500(12) Uani 1 1 d . . . . .
H17A H 0.492602 0.093165 0.371515 0.075 Uiso 1 1 calc R U . . .
H17B H 0.597996 0.145176 0.427718 0.075 Uiso 1 1 calc R U . . .
H17C H 0.658236 0.015744 0.377764 0.075 Uiso 1 1 calc R U . . .
C18 C 0.6951(8) 0.0953(5) 0.1787(4) 0.0720(18) Uani 1 1 d . . . . .
H18A H 0.750078 0.010815 0.196581 0.108 Uiso 1 1 calc R U . . .
H18B H 0.755904 0.136906 0.115887 0.108 Uiso 1 1 calc R U . . .
H18C H 0.596279 0.087539 0.166880 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6760(5) 0.4211(5) 0.1272(3) 0.0430(11) Uani 1 1 d . . . . .
H19 H 0.626664 0.511878 0.126426 0.052 Uiso 1 1 calc R U . . .
C20 C 0.8401(6) 0.4172(6) 0.1403(4) 0.0606(15) Uani 1 1 d . . . . .
H20A H 0.900313 0.333740 0.128147 0.091 Uiso 1 1 calc R U . . .
H20B H 0.835203 0.432719 0.210483 0.091 Uiso 1 1 calc R U . . .
H20C H 0.888506 0.482479 0.090474 0.091 Uiso 1 1 calc R U . . .
C21 C 0.6765(7) 0.3828(6) 0.0209(4) 0.0651(16) Uani 1 1 d . . . . .
H21A H 0.710740 0.449211 -0.034268 0.098 Uiso 1 1 calc R U . . .
H21B H 0.572839 0.372240 0.020395 0.098 Uiso 1 1 calc R U . . .
H21C H 0.746151 0.302981 0.009885 0.098 Uiso 1 1 calc R U . . .
Cl2 Cl 0.3175(4) -0.0296(4) 0.0845(2) 0.1044(13) Uani 0.613(4) 1 d . U P A 1
C22 C 0.229(4) 0.128(4) 0.076(3) 0.110(4) Uani 0.613(4) 1 d . U P A 1
H22A H 0.143037 0.137873 0.137035 0.132 Uiso 0.613(4) 1 calc R U P A 1
H22B H 0.303759 0.180833 0.080234 0.132 Uiso 0.613(4) 1 calc R U P A 1
Cl3 Cl 0.1592(6) 0.1905(5) -0.0323(3) 0.1358(19) Uani 0.613(4) 1 d . U P A 1
Cl2' Cl 0.2931(12) 0.2294(7) -0.0268(4) 0.152(3) Uani 0.387(4) 1 d . U P A 2
C22' C 0.252(7) 0.119(7) 0.072(6) 0.110(4) Uani 0.387(4) 1 d . U P A 2
H22C H 0.223109 0.155161 0.137877 0.132 Uiso 0.387(4) 1 calc R U P A 2
H22D H 0.340392 0.050287 0.073016 0.132 Uiso 0.387(4) 1 calc R U P A 2
Cl3' Cl 0.0903(8) 0.0596(6) 0.0498(4) 0.120(2) Uani 0.387(4) 1 d . U P A 2
N1 N 0.1206(4) 0.2642(3) 0.5467(3) 0.0281(7) Uani 1 1 d . . . . .
P1 P 0.55921(12) 0.33350(10) 0.23939(8) 0.0311(2) Uani 1 1 d . . . . .
S1 S 0.35181(13) 0.32940(12) 0.21356(8) 0.0407(3) Uani 1 1 d . . . . .
Cl1 Cl 0.04006(13) 0.18818(12) 0.34042(9) 0.0449(3) Uani 1 1 d . . . . .
Pd1 Pd 0.23135(4) 0.28487(3) 0.38679(2) 0.02920(10) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.490(5) . ?
C1 C2 1.555(5) . ?
C1 Pd1 2.046(4) . ?
C1 H1 0.9900 . ?
C2 C3 1.514(5) . ?
C2 P1 1.829(4) . ?
C2 H2 0.9900 . ?
C3 C4 1.388(6) . ?
C3 C8 1.394(6) . ?
C4 C5 1.386(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.395(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.463(6) . ?
C9 C10 1.345(6) . ?
C10 C11 1.452(6) . ?
C10 H10 0.9400 . ?
C11 N1 1.365(5) . ?
C11 C12 1.393(6) . ?
C12 C13 1.375(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.383(7) . ?
C13 H13 0.9400 . ?
C14 C15 1.369(6) . ?
C14 H14 0.9400 . ?
C15 N1 1.344(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.519(6) . ?
C16 C18 1.525(7) . ?
C16 P1 1.833(4) . ?
C16 H16 0.9900 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.533(7) . ?
C19 C21 1.544(7) . ?
C19 P1 1.832(4) . ?
C19 H19 0.9900 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
Cl2 C22 1.73(4) . ?
C22 Cl3 1.71(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
Cl2' C22' 1.64(7) . ?
C22' Cl3' 1.81(7) . ?
C22' H22C 0.9800 . ?
C22' H22D 0.9800 . ?
N1 Pd1 2.111(3) . ?
P1 S1 2.0068(15) . ?
S1 Pd1 2.3065(12) . ?
Cl1 Pd1 2.4376(11) . ?

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
C9 C1 C2 106.8(3) . . ?
C9 C1 Pd1 101.5(2) . . ?
C2 C1 Pd1 120.0(3) . . ?
C9 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
Pd1 C1 H1 109.3 . . ?
C3 C2 C1 104.0(3) . . ?
C3 C2 P1 118.9(3) . . ?
C1 C2 P1 108.1(3) . . ?
C3 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
P1 C2 H2 108.5 . . ?
C4 C3 C8 119.7(4) . . ?
C4 C3 C2 129.9(4) . . ?
C8 C3 C2 110.1(3) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C3 C8 C7 120.8(4) . . ?
C3 C8 C9 111.1(3) . . ?
C7 C8 C9 128.0(4) . . ?
C10 C9 C8 127.6(4) . . ?
C10 C9 C1 124.8(4) . . ?
C8 C9 C1 107.6(3) . . ?
C9 C10 C11 122.6(4) . . ?
C9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
N1 C11 C12 119.4(4) . . ?
N1 C11 C10 118.9(4) . . ?
C12 C11 C10 121.7(4) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N1 C15 C14 122.5(4) . . ?
N1 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C18 110.2(4) . . ?
C17 C16 P1 114.4(3) . . ?
C18 C16 P1 111.0(3) . . ?
C17 C16 H16 106.9 . . ?
C18 C16 H16 106.9 . . ?
P1 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 112.1(4) . . ?
C20 C19 P1 111.9(3) . . ?
C21 C19 P1 114.1(4) . . ?
C20 C19 H19 106.0 . . ?
C21 C19 H19 106.0 . . ?
P1 C19 H19 106.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Cl3 C22 Cl2 118(2) . . ?
Cl3 C22 H22A 107.8 . . ?
Cl2 C22 H22A 107.8 . . ?
Cl3 C22 H22B 107.8 . . ?
Cl2 C22 H22B 107.8 . . ?
H22A C22 H22B 107.1 . . ?
Cl2' C22' Cl3' 105(4) . . ?
Cl2' C22' H22C 110.8 . . ?
Cl3' C22' H22C 110.8 . . ?
Cl2' C22' H22D 110.8 . . ?
Cl3' C22' H22D 110.8 . . ?
H22C C22' H22D 108.9 . . ?
C15 N1 C11 119.5(4) . . ?
C15 N1 Pd1 120.2(3) . . ?
C11 N1 Pd1 120.3(3) . . ?
C2 P1 C19 110.4(2) . . ?
C2 P1 C16 106.3(2) . . ?
C19 P1 C16 108.9(2) . . ?
C2 P1 S1 107.04(14) . . ?
C19 P1 S1 110.35(17) . . ?
C16 P1 S1 113.75(16) . . ?
P1 S1 Pd1 95.51(5) . . ?
C1 Pd1 N1 83.67(13) . . ?
C1 Pd1 S1 92.54(11) . . ?
N1 Pd1 S1 174.06(10) . . ?
C1 Pd1 Cl1 176.07(11) . . ?
N1 Pd1 Cl1 92.49(9) . . ?
S1 Pd1 Cl1 91.22(4) . . ?

_refine_diff_density_max         1.010
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.095

