# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_EB2
_database_code_depnum_ccdc_archive 'CCDC 2173701'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-28 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         'C35 H31 P2 Pd, C F3 S O3'
_chemical_formula_sum            'C36 H31 F3 O3 P2 Pd S'
_chemical_formula_weight         769.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 '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'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0994 0.0945 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0129 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.873(2)
_cell_length_b                   13.529(3)
_cell_length_c                   12.606(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.15(3)
_cell_angle_gamma                90
_cell_volume                     1625.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7427
_cell_measurement_theta_min      1.460
_cell_measurement_theta_max      31.099

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.539
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39534
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.460
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             14004
_reflns_number_gt                13919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     0.868
_reflns_Friedel_fraction_full    0.984

_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic Ufactors
=1.2Ueq. Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+0.3499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6510 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         14004
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0605
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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
Pd_1 Pd 0.30031(2) 0.42530(2) 0.21796(2) 0.01667(3) Uani 1 1 d . . . . .
P1_3 P 0.41159(4) 0.42477(4) 0.39996(3) 0.01676(6) Uani 1 1 d . . . . .
C1_3 C 0.37705(18) 0.54522(12) 0.45507(13) 0.0202(3) Uani 1 1 d . . . . .
H1A_3 H 0.394307 0.541219 0.535926 0.024 Uiso 1 1 calc R U . . .
H1B_3 H 0.440397 0.595955 0.437868 0.024 Uiso 1 1 calc R U . . .
C11_3 C 0.33940(17) 0.33096(12) 0.47284(13) 0.0187(2) Uani 1 1 d . . . . .
C12_3 C 0.40963(19) 0.30435(14) 0.58031(14) 0.0238(3) Uani 1 1 d . . . . .
H12_3 H 0.495206 0.336057 0.616147 0.029 Uiso 1 1 calc R U . . .
C13_3 C 0.3544(2) 0.23137(14) 0.63504(15) 0.0268(3) Uani 1 1 d . . . . .
H13_3 H 0.402764 0.213039 0.707819 0.032 Uiso 1 1 calc R U . . .
C14_3 C 0.2285(2) 0.18542(14) 0.58318(18) 0.0277(3) Uani 1 1 d . . . . .
H14_3 H 0.190337 0.136346 0.620879 0.033 Uiso 1 1 calc R U . . .
C15_3 C 0.15872(19) 0.21125(14) 0.47636(17) 0.0253(3) Uani 1 1 d . . . . .
H15_3 H 0.072971 0.179510 0.441005 0.030 Uiso 1 1 calc R U . . .
C16_3 C 0.21377(19) 0.28360(14) 0.42057(15) 0.0213(3) Uani 1 1 d . . . . .
H16_3 H 0.165993 0.300643 0.347227 0.026 Uiso 1 1 calc R U . . .
C17_3 C 0.59970(17) 0.40571(11) 0.44714(13) 0.0191(3) Uani 1 1 d . . . . .
C18_3 C 0.65580(19) 0.32335(13) 0.40722(15) 0.0228(3) Uani 1 1 d . . . . .
H18_3 H 0.595569 0.279476 0.357622 0.027 Uiso 1 1 calc R U . . .
C19_3 C 0.79936(19) 0.30513(14) 0.43961(16) 0.0255(3) Uani 1 1 d . . . . .
H19_3 H 0.837034 0.249097 0.411945 0.031 Uiso 1 1 calc R U . . .
C20_3 C 0.88809(18) 0.36926(15) 0.51283(16) 0.0253(3) Uani 1 1 d . . . . .
H20_3 H 0.986295 0.357308 0.534601 0.030 Uiso 1 1 calc R U . . .
C21_3 C 0.8322(2) 0.45068(14) 0.55377(17) 0.0265(3) Uani 1 1 d . . . . .
H21_3 H 0.892484 0.493937 0.604138 0.032 Uiso 1 1 calc R U . . .
C22_3 C 0.68771(18) 0.46944(13) 0.52137(15) 0.0233(3) Uani 1 1 d . . . . .
H22_3 H 0.649913 0.525070 0.549665 0.028 Uiso 1 1 calc R U . . .
P2_3 P 0.18482(4) 0.56086(3) 0.25253(3) 0.01736(7) Uani 1 1 d . . . . .
C6_3 C 0.2241(2) 0.57345(14) 0.40285(14) 0.0211(3) Uani 1 1 d . . . . .
H6A_3 H 0.207639 0.642519 0.422208 0.025 Uiso 1 1 calc R U . . .
H6B_3 H 0.161252 0.529922 0.431518 0.025 Uiso 1 1 calc R U . . .
C23_3 C -0.00557(17) 0.55985(13) 0.20703(13) 0.0203(2) Uani 1 1 d . . . . .
C24_3 C -0.0762(2) 0.47992(14) 0.23905(18) 0.0274(3) Uani 1 1 d . . . . .
H24_3 H -0.024376 0.428803 0.283321 0.033 Uiso 1 1 calc R U . . .
C25_3 C -0.2221(2) 0.47521(17) 0.2062(2) 0.0319(4) Uani 1 1 d . . . . .
H25_3 H -0.269574 0.420862 0.227940 0.038 Uiso 1 1 calc R U . . .
C26_3 C -0.2981(2) 0.54986(19) 0.14177(17) 0.0313(4) Uani 1 1 d . . . . .
H26_3 H -0.397647 0.546456 0.119128 0.038 Uiso 1 1 calc R U . . .
C27_3 C -0.2288(2) 0.6297(2) 0.11028(19) 0.0355(5) Uani 1 1 d . . . . .
H27_3 H -0.281174 0.681235 0.067190 0.043 Uiso 1 1 calc R U . . .
C28_3 C -0.0826(2) 0.63426(17) 0.14176(17) 0.0297(4) Uani 1 1 d . . . . .
H28_3 H -0.035496 0.688137 0.118695 0.036 Uiso 1 1 calc R U . . .
C29_3 C 0.24467(18) 0.67327(13) 0.20023(15) 0.0196(3) Uani 1 1 d . . . . .
C30_3 C 0.2220(2) 0.76643(13) 0.24074(15) 0.0253(3) Uani 1 1 d . . . . .
H30_3 H 0.173334 0.772067 0.296284 0.030 Uiso 1 1 calc R U . . .
C31_3 C 0.2708(2) 0.85080(14) 0.19943(17) 0.0293(3) Uani 1 1 d . . . . .
H31_3 H 0.255570 0.913979 0.227098 0.035 Uiso 1 1 calc R U . . .
C32_3 C 0.3424(2) 0.84317(15) 0.11737(17) 0.0294(4) Uani 1 1 d . . . . .
H32_3 H 0.376412 0.900925 0.090043 0.035 Uiso 1 1 calc R U . . .
C33_3 C 0.3634(2) 0.75113(15) 0.07617(17) 0.0276(3) Uani 1 1 d . . . . .
H33_3 H 0.410798 0.745758 0.019842 0.033 Uiso 1 1 calc R U . . .
C34_3 C 0.31476(18) 0.66616(14) 0.11753(15) 0.0227(3) Uani 1 1 d . . . . .
H34_3 H 0.329479 0.603144 0.089209 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.2282(2) 0.16427(16) 0.18495(18) 0.0268(3) Uani 1 1 d . . . . .
H4_2 H 0.303281 0.122217 0.220892 0.032 Uiso 1 1 calc R U . . .
C5_2 C 0.0895(2) 0.13951(16) 0.17829(19) 0.0316(4) Uani 1 1 d . . . . .
H5_2 H 0.069923 0.078604 0.208760 0.038 Uiso 1 1 calc R U . . .
C6_2 C -0.0220(2) 0.20168(18) 0.12805(19) 0.0329(4) Uani 1 1 d . . . . .
H6_2 H -0.115241 0.183068 0.126539 0.039 Uiso 1 1 calc R U . . .
C9_2 C 0.25341(19) 0.25336(12) 0.13683(14) 0.0216(3) Uani 1 1 d . . . . .
C3_2 C 0.38383(19) 0.30140(13) 0.12957(14) 0.0227(3) Uani 1 1 d . . . . .
H3_2 H 0.476316 0.280879 0.165978 0.027 Uiso 1 1 calc R U . . .
C8_2 C 0.14026(19) 0.31519(13) 0.08259(14) 0.0228(3) Uani 1 1 d . . . . .
C7_2 C 0.0020(2) 0.29045(17) 0.08023(16) 0.0282(3) Uani 1 1 d . . . . .
H7_2 H -0.073616 0.333104 0.046882 0.034 Uiso 1 1 calc R U . . .
C1_2 C 0.2008(2) 0.40099(14) 0.04104(14) 0.0251(3) Uani 1 1 d . . . . .
H1_2 H 0.151171 0.458086 0.008126 0.030 Uiso 1 1 calc R U . . .
C2_2 C 0.3474(2) 0.38365(14) 0.05874(14) 0.0251(3) Uani 1 1 d . . . . .
H2_2 H 0.409675 0.420861 0.028285 0.030 Uiso 1 1 calc R U . . .
S_5 S 0.38336(5) 0.56495(4) -0.20687(4) 0.02588(8) Uani 1 1 d . . . . .
O1_5 O 0.48044(17) 0.53482(16) -0.26885(14) 0.0365(4) Uani 1 1 d . . . . .
O2_5 O 0.4345(2) 0.55365(13) -0.08941(12) 0.0351(3) Uani 1 1 d . . . . .
O3_5 O 0.3097(2) 0.65553(16) -0.2417(2) 0.0508(5) Uani 1 1 d . . . . .
C_5 C 0.2461(2) 0.47043(17) -0.24562(16) 0.0275(3) Uani 1 1 d . . . . .
F1_5 F 0.19522(16) 0.46569(16) -0.35444(11) 0.0463(4) Uani 1 1 d . . . . .
F2_5 F 0.13884(16) 0.49011(13) -0.20224(14) 0.0394(3) Uani 1 1 d . . . . .
F3_5 F 0.29475(17) 0.38135(11) -0.20912(14) 0.0358(3) 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
Pd_1 C1_2 2.2141(18) . ?
Pd_1 C2_2 2.2471(17) . ?
Pd_1 P2_3 2.2612(5) . ?
Pd_1 P1_3 2.2701(8) . ?
Pd_1 C3_2 2.2829(17) . ?
Pd_1 C8_2 2.4937(18) . ?
Pd_1 C9_2 2.5345(17) . ?
P1_3 C17_3 1.8144(17) . ?
P1_3 C11_3 1.8180(17) . ?
P1_3 C1_3 1.8380(17) . ?
C1_3 C6_3 1.529(3) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C11_3 C12_3 1.398(2) . ?
C11_3 C16_3 1.399(2) . ?
C12_3 C13_3 1.395(3) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.390(3) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.388(3) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.396(3) . ?
C15_3 H15_3 0.9500 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.395(2) . ?
C17_3 C22_3 1.396(2) . ?
C18_3 C19_3 1.391(3) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.396(3) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.390(3) . ?
C20_3 H20_3 0.9500 . ?
C21_3 C22_3 1.400(3) . ?
C21_3 H21_3 0.9500 . ?
C22_3 H22_3 0.9500 . ?
P2_3 C23_3 1.8163(17) . ?
P2_3 C29_3 1.8167(18) . ?
P2_3 C6_3 1.8401(18) . ?
C6_3 H6A_3 0.9900 . ?
C6_3 H6B_3 0.9900 . ?
C23_3 C28_3 1.393(3) . ?
C23_3 C24_3 1.402(2) . ?
C24_3 C25_3 1.392(3) . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.387(3) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.391(3) . ?
C26_3 H26_3 0.9500 . ?
C27_3 C28_3 1.395(3) . ?
C27_3 H27_3 0.9500 . ?
C28_3 H28_3 0.9500 . ?
C29_3 C34_3 1.397(2) . ?
C29_3 C30_3 1.400(3) . ?
C30_3 C31_3 1.392(3) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.401(3) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.385(3) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.398(3) . ?
C33_3 H33_3 0.9500 . ?
C34_3 H34_3 0.9500 . ?
C4_2 C5_2 1.391(3) . ?
C4_2 C9_2 1.401(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.398(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.391(3) . ?
C6_2 H6_2 0.9500 . ?
C9_2 C8_2 1.420(3) . ?
C9_2 C3_2 1.466(2) . ?
C3_2 C2_2 1.413(3) . ?
C3_2 H3_2 0.9500 . ?
C8_2 C7_2 1.399(3) . ?
C8_2 C1_2 1.464(3) . ?
C7_2 H7_2 0.9500 . ?
C1_2 C2_2 1.425(3) . ?
C1_2 H1_2 0.9500 . ?
C2_2 H2_2 0.9500 . ?
S_5 O3_5 1.434(2) . ?
S_5 O2_5 1.4423(16) . ?
S_5 O1_5 1.4445(17) . ?
S_5 C_5 1.834(2) . ?
C_5 F1_5 1.333(2) . ?
C_5 F3_5 1.334(3) . ?
C_5 F2_5 1.340(3) . ?

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_2 Pd_1 C2_2 37.25(8) . . ?
C1_2 Pd_1 P2_3 101.61(6) . . ?
C2_2 Pd_1 P2_3 127.44(5) . . ?
C1_2 Pd_1 P1_3 171.01(5) . . ?
C2_2 Pd_1 P1_3 138.03(6) . . ?
P2_3 Pd_1 P1_3 86.73(2) . . ?
C1_2 Pd_1 C3_2 61.39(7) . . ?
C2_2 Pd_1 C3_2 36.34(7) . . ?
P2_3 Pd_1 C3_2 162.60(5) . . ?
P1_3 Pd_1 C3_2 110.48(5) . . ?
C1_2 Pd_1 C8_2 35.61(6) . . ?
C2_2 Pd_1 C8_2 58.73(7) . . ?
P2_3 Pd_1 C8_2 110.80(5) . . ?
P1_3 Pd_1 C8_2 137.94(4) . . ?
C3_2 Pd_1 C8_2 58.16(6) . . ?
C1_2 Pd_1 C9_2 58.06(6) . . ?
C2_2 Pd_1 C9_2 57.86(6) . . ?
P2_3 Pd_1 C9_2 140.71(4) . . ?
P1_3 Pd_1 C9_2 113.21(4) . . ?
C3_2 Pd_1 C9_2 34.95(6) . . ?
C8_2 Pd_1 C9_2 32.79(6) . . ?
C17_3 P1_3 C11_3 103.77(8) . . ?
C17_3 P1_3 C1_3 106.09(8) . . ?
C11_3 P1_3 C1_3 106.97(9) . . ?
C17_3 P1_3 Pd_1 121.02(6) . . ?
C11_3 P1_3 Pd_1 111.28(6) . . ?
C1_3 P1_3 Pd_1 106.90(6) . . ?
C6_3 C1_3 P1_3 108.57(12) . . ?
C6_3 C1_3 H1A_3 110.0 . . ?
P1_3 C1_3 H1A_3 110.0 . . ?
C6_3 C1_3 H1B_3 110.0 . . ?
P1_3 C1_3 H1B_3 110.0 . . ?
H1A_3 C1_3 H1B_3 108.4 . . ?
C12_3 C11_3 C16_3 119.52(15) . . ?
C12_3 C11_3 P1_3 120.59(13) . . ?
C16_3 C11_3 P1_3 119.88(13) . . ?
C13_3 C12_3 C11_3 120.17(17) . . ?
C13_3 C12_3 H12_3 119.9 . . ?
C11_3 C12_3 H12_3 119.9 . . ?
C14_3 C13_3 C12_3 120.07(17) . . ?
C14_3 C13_3 H13_3 120.0 . . ?
C12_3 C13_3 H13_3 120.0 . . ?
C15_3 C14_3 C13_3 119.99(17) . . ?
C15_3 C14_3 H14_3 120.0 . . ?
C13_3 C14_3 H14_3 120.0 . . ?
C14_3 C15_3 C16_3 120.37(18) . . ?
C14_3 C15_3 H15_3 119.8 . . ?
C16_3 C15_3 H15_3 119.8 . . ?
C15_3 C16_3 C11_3 119.87(17) . . ?
C15_3 C16_3 H16_3 120.1 . . ?
C11_3 C16_3 H16_3 120.1 . . ?
C18_3 C17_3 C22_3 119.91(15) . . ?
C18_3 C17_3 P1_3 117.65(12) . . ?
C22_3 C17_3 P1_3 122.44(12) . . ?
C19_3 C18_3 C17_3 120.38(16) . . ?
C19_3 C18_3 H18_3 119.8 . . ?
C17_3 C18_3 H18_3 119.8 . . ?
C18_3 C19_3 C20_3 119.95(17) . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C21_3 C20_3 C19_3 119.76(17) . . ?
C21_3 C20_3 H20_3 120.1 . . ?
C19_3 C20_3 H20_3 120.1 . . ?
C20_3 C21_3 C22_3 120.54(17) . . ?
C20_3 C21_3 H21_3 119.7 . . ?
C22_3 C21_3 H21_3 119.7 . . ?
C17_3 C22_3 C21_3 119.45(16) . . ?
C17_3 C22_3 H22_3 120.3 . . ?
C21_3 C22_3 H22_3 120.3 . . ?
C23_3 P2_3 C29_3 107.43(8) . . ?
C23_3 P2_3 C6_3 104.38(9) . . ?
C29_3 P2_3 C6_3 107.17(9) . . ?
C23_3 P2_3 Pd_1 117.74(6) . . ?
C29_3 P2_3 Pd_1 112.38(6) . . ?
C6_3 P2_3 Pd_1 106.99(6) . . ?
C1_3 C6_3 P2_3 109.81(12) . . ?
C1_3 C6_3 H6A_3 109.7 . . ?
P2_3 C6_3 H6A_3 109.7 . . ?
C1_3 C6_3 H6B_3 109.7 . . ?
P2_3 C6_3 H6B_3 109.7 . . ?
H6A_3 C6_3 H6B_3 108.2 . . ?
C28_3 C23_3 C24_3 119.43(16) . . ?
C28_3 C23_3 P2_3 122.75(13) . . ?
C24_3 C23_3 P2_3 117.81(13) . . ?
C25_3 C24_3 C23_3 120.24(18) . . ?
C25_3 C24_3 H24_3 119.9 . . ?
C23_3 C24_3 H24_3 119.9 . . ?
C26_3 C25_3 C24_3 120.01(19) . . ?
C26_3 C25_3 H25_3 120.0 . . ?
C24_3 C25_3 H25_3 120.0 . . ?
C25_3 C26_3 C27_3 120.06(18) . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C27_3 C26_3 H26_3 120.0 . . ?
C26_3 C27_3 C28_3 120.23(19) . . ?
C26_3 C27_3 H27_3 119.9 . . ?
C28_3 C27_3 H27_3 119.9 . . ?
C23_3 C28_3 C27_3 120.01(18) . . ?
C23_3 C28_3 H28_3 120.0 . . ?
C27_3 C28_3 H28_3 120.0 . . ?
C34_3 C29_3 C30_3 119.47(17) . . ?
C34_3 C29_3 P2_3 118.99(14) . . ?
C30_3 C29_3 P2_3 121.54(14) . . ?
C31_3 C30_3 C29_3 119.84(18) . . ?
C31_3 C30_3 H30_3 120.1 . . ?
C29_3 C30_3 H30_3 120.1 . . ?
C30_3 C31_3 C32_3 120.45(18) . . ?
C30_3 C31_3 H31_3 119.8 . . ?
C32_3 C31_3 H31_3 119.8 . . ?
C33_3 C32_3 C31_3 119.79(17) . . ?
C33_3 C32_3 H32_3 120.1 . . ?
C31_3 C32_3 H32_3 120.1 . . ?
C32_3 C33_3 C34_3 119.98(18) . . ?
C32_3 C33_3 H33_3 120.0 . . ?
C34_3 C33_3 H33_3 120.0 . . ?
C29_3 C34_3 C33_3 120.46(18) . . ?
C29_3 C34_3 H34_3 119.8 . . ?
C33_3 C34_3 H34_3 119.8 . . ?
C5_2 C4_2 C9_2 117.7(2) . . ?
C5_2 C4_2 H4_2 121.2 . . ?
C9_2 C4_2 H4_2 121.2 . . ?
C4_2 C5_2 C6_2 121.9(2) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C7_2 C6_2 C5_2 120.85(19) . . ?
C7_2 C6_2 H6_2 119.6 . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C4_2 C9_2 C8_2 120.61(17) . . ?
C4_2 C9_2 C3_2 131.80(18) . . ?
C8_2 C9_2 C3_2 107.59(15) . . ?
C4_2 C9_2 Pd_1 130.50(13) . . ?
C8_2 C9_2 Pd_1 72.03(10) . . ?
C3_2 C9_2 Pd_1 63.11(9) . . ?
C2_2 C3_2 C9_2 107.80(16) . . ?
C2_2 C3_2 Pd_1 70.45(10) . . ?
C9_2 C3_2 Pd_1 81.95(10) . . ?
C2_2 C3_2 H3_2 126.1 . . ?
C9_2 C3_2 H3_2 126.1 . . ?
Pd_1 C3_2 H3_2 113.8 . . ?
C7_2 C8_2 C9_2 120.68(17) . . ?
C7_2 C8_2 C1_2 132.05(18) . . ?
C9_2 C8_2 C1_2 107.22(16) . . ?
C7_2 C8_2 Pd_1 126.73(13) . . ?
C9_2 C8_2 Pd_1 75.18(10) . . ?
C1_2 C8_2 Pd_1 61.72(9) . . ?
C6_2 C7_2 C8_2 118.21(19) . . ?
C6_2 C7_2 H7_2 120.9 . . ?
C8_2 C7_2 H7_2 120.9 . . ?
C2_2 C1_2 C8_2 107.84(16) . . ?
C2_2 C1_2 Pd_1 72.63(10) . . ?
C8_2 C1_2 Pd_1 82.68(10) . . ?
C2_2 C1_2 H1_2 126.1 . . ?
C8_2 C1_2 H1_2 126.1 . . ?
Pd_1 C1_2 H1_2 111.2 . . ?
C3_2 C2_2 C1_2 108.00(16) . . ?
C3_2 C2_2 Pd_1 73.21(10) . . ?
C1_2 C2_2 Pd_1 70.12(10) . . ?
C3_2 C2_2 H2_2 126.0 . . ?
C1_2 C2_2 H2_2 126.0 . . ?
Pd_1 C2_2 H2_2 122.3 . . ?
O3_5 S_5 O2_5 114.71(14) . . ?
O3_5 S_5 O1_5 115.52(13) . . ?
O2_5 S_5 O1_5 114.94(11) . . ?
O3_5 S_5 C_5 103.54(13) . . ?
O2_5 S_5 C_5 103.62(10) . . ?
O1_5 S_5 C_5 101.99(10) . . ?
F1_5 C_5 F3_5 108.44(19) . . ?
F1_5 C_5 F2_5 107.69(18) . . ?
F3_5 C_5 F2_5 106.89(18) . . ?
F1_5 C_5 S_5 111.17(15) . . ?
F3_5 C_5 S_5 111.34(13) . . ?
F2_5 C_5 S_5 111.14(16) . . ?

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
C17_3 P1_3 C1_3 C6_3 170.79(11) . . . . ?
C11_3 P1_3 C1_3 C6_3 -78.91(13) . . . . ?
Pd_1 P1_3 C1_3 C6_3 40.38(13) . . . . ?
C17_3 P1_3 C11_3 C12_3 35.43(16) . . . . ?
C1_3 P1_3 C11_3 C12_3 -76.48(16) . . . . ?
Pd_1 P1_3 C11_3 C12_3 167.10(13) . . . . ?
C17_3 P1_3 C11_3 C16_3 -143.45(14) . . . . ?
C1_3 P1_3 C11_3 C16_3 104.64(15) . . . . ?
Pd_1 P1_3 C11_3 C16_3 -11.78(16) . . . . ?
C16_3 C11_3 C12_3 C13_3 -0.3(3) . . . . ?
P1_3 C11_3 C12_3 C13_3 -179.15(14) . . . . ?
C11_3 C12_3 C13_3 C14_3 -0.6(3) . . . . ?
C12_3 C13_3 C14_3 C15_3 0.8(3) . . . . ?
C13_3 C14_3 C15_3 C16_3 -0.3(3) . . . . ?
C14_3 C15_3 C16_3 C11_3 -0.5(3) . . . . ?
C12_3 C11_3 C16_3 C15_3 0.8(3) . . . . ?
P1_3 C11_3 C16_3 C15_3 179.69(14) . . . . ?
C11_3 P1_3 C17_3 C18_3 73.76(14) . . . . ?
C1_3 P1_3 C17_3 C18_3 -173.69(13) . . . . ?
Pd_1 P1_3 C17_3 C18_3 -51.92(15) . . . . ?
C11_3 P1_3 C17_3 C22_3 -105.73(15) . . . . ?
C1_3 P1_3 C17_3 C22_3 6.82(16) . . . . ?
Pd_1 P1_3 C17_3 C22_3 128.59(13) . . . . ?
C22_3 C17_3 C18_3 C19_3 -1.0(3) . . . . ?
P1_3 C17_3 C18_3 C19_3 179.49(14) . . . . ?
C17_3 C18_3 C19_3 C20_3 0.3(3) . . . . ?
C18_3 C19_3 C20_3 C21_3 0.5(3) . . . . ?
C19_3 C20_3 C21_3 C22_3 -0.6(3) . . . . ?
C18_3 C17_3 C22_3 C21_3 0.9(3) . . . . ?
P1_3 C17_3 C22_3 C21_3 -179.57(14) . . . . ?
C20_3 C21_3 C22_3 C17_3 -0.1(3) . . . . ?
P1_3 C1_3 C6_3 P2_3 -50.34(15) . . . . ?
C23_3 P2_3 C6_3 C1_3 163.46(13) . . . . ?
C29_3 P2_3 C6_3 C1_3 -82.78(14) . . . . ?
Pd_1 P2_3 C6_3 C1_3 37.96(14) . . . . ?
C29_3 P2_3 C23_3 C28_3 1.29(19) . . . . ?
C6_3 P2_3 C23_3 C28_3 114.86(17) . . . . ?
Pd_1 P2_3 C23_3 C28_3 -126.73(16) . . . . ?
C29_3 P2_3 C23_3 C24_3 -179.16(15) . . . . ?
C6_3 P2_3 C23_3 C24_3 -65.59(16) . . . . ?
Pd_1 P2_3 C23_3 C24_3 52.81(16) . . . . ?
C28_3 C23_3 C24_3 C25_3 -0.2(3) . . . . ?
P2_3 C23_3 C24_3 C25_3 -179.79(17) . . . . ?
C23_3 C24_3 C25_3 C26_3 -0.1(3) . . . . ?
C24_3 C25_3 C26_3 C27_3 -0.3(4) . . . . ?
C25_3 C26_3 C27_3 C28_3 1.1(4) . . . . ?
C24_3 C23_3 C28_3 C27_3 1.0(3) . . . . ?
P2_3 C23_3 C28_3 C27_3 -179.45(19) . . . . ?
C26_3 C27_3 C28_3 C23_3 -1.4(4) . . . . ?
C23_3 P2_3 C29_3 C34_3 -110.49(15) . . . . ?
C6_3 P2_3 C29_3 C34_3 137.83(14) . . . . ?
Pd_1 P2_3 C29_3 C34_3 20.57(16) . . . . ?
C23_3 P2_3 C29_3 C30_3 69.42(17) . . . . ?
C6_3 P2_3 C29_3 C30_3 -42.26(17) . . . . ?
Pd_1 P2_3 C29_3 C30_3 -159.52(14) . . . . ?
C34_3 C29_3 C30_3 C31_3 -0.8(3) . . . . ?
P2_3 C29_3 C30_3 C31_3 179.26(16) . . . . ?
C29_3 C30_3 C31_3 C32_3 0.1(3) . . . . ?
C30_3 C31_3 C32_3 C33_3 0.7(3) . . . . ?
C31_3 C32_3 C33_3 C34_3 -0.8(3) . . . . ?
C30_3 C29_3 C34_3 C33_3 0.7(3) . . . . ?
P2_3 C29_3 C34_3 C33_3 -179.39(15) . . . . ?
C32_3 C33_3 C34_3 C29_3 0.1(3) . . . . ?
C9_2 C4_2 C5_2 C6_2 -1.6(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 1.5(4) . . . . ?
C5_2 C4_2 C9_2 C8_2 -0.5(3) . . . . ?
C5_2 C4_2 C9_2 C3_2 179.47(19) . . . . ?
C5_2 C4_2 C9_2 Pd_1 91.4(2) . . . . ?
C4_2 C9_2 C3_2 C2_2 172.0(2) . . . . ?
C8_2 C9_2 C3_2 C2_2 -7.98(19) . . . . ?
Pd_1 C9_2 C3_2 C2_2 -66.40(11) . . . . ?
C4_2 C9_2 C3_2 Pd_1 -121.6(2) . . . . ?
C8_2 C9_2 C3_2 Pd_1 58.42(12) . . . . ?
C4_2 C9_2 C8_2 C7_2 2.8(3) . . . . ?
C3_2 C9_2 C8_2 C7_2 -177.23(16) . . . . ?
Pd_1 C9_2 C8_2 C7_2 -124.22(17) . . . . ?
C4_2 C9_2 C8_2 C1_2 -179.55(17) . . . . ?
C3_2 C9_2 C8_2 C1_2 0.47(19) . . . . ?
Pd_1 C9_2 C8_2 C1_2 53.48(11) . . . . ?
C4_2 C9_2 C8_2 Pd_1 126.97(17) . . . . ?
C3_2 C9_2 C8_2 Pd_1 -53.01(11) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.8(3) . . . . ?
C9_2 C8_2 C7_2 C6_2 -2.8(3) . . . . ?
C1_2 C8_2 C7_2 C6_2 -179.9(2) . . . . ?
Pd_1 C8_2 C7_2 C6_2 -96.9(2) . . . . ?
C7_2 C8_2 C1_2 C2_2 -175.53(19) . . . . ?
C9_2 C8_2 C1_2 C2_2 7.14(19) . . . . ?
Pd_1 C8_2 C1_2 C2_2 69.05(12) . . . . ?
C7_2 C8_2 C1_2 Pd_1 115.4(2) . . . . ?
C9_2 C8_2 C1_2 Pd_1 -61.91(13) . . . . ?
C9_2 C3_2 C2_2 C1_2 12.46(19) . . . . ?
Pd_1 C3_2 C2_2 C1_2 -61.86(12) . . . . ?
C9_2 C3_2 C2_2 Pd_1 74.32(12) . . . . ?
C8_2 C1_2 C2_2 C3_2 -12.20(19) . . . . ?
Pd_1 C1_2 C2_2 C3_2 63.86(12) . . . . ?
C8_2 C1_2 C2_2 Pd_1 -76.06(12) . . . . ?
O3_5 S_5 C_5 F1_5 65.0(2) . . . . ?
O2_5 S_5 C_5 F1_5 -174.92(17) . . . . ?
O1_5 S_5 C_5 F1_5 -55.25(18) . . . . ?
O3_5 S_5 C_5 F3_5 -173.95(17) . . . . ?
O2_5 S_5 C_5 F3_5 -53.90(17) . . . . ?
O1_5 S_5 C_5 F3_5 65.78(16) . . . . ?
O3_5 S_5 C_5 F2_5 -54.91(19) . . . . ?
O2_5 S_5 C_5 F2_5 65.14(18) . . . . ?
O1_5 S_5 C_5 F2_5 -175.19(16) . . . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_EB3
_database_code_depnum_ccdc_archive 'CCDC 2173702'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-28 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         'C45 H31 Cl6 P2 Pd, Cl O4, C H Cl3'
_chemical_formula_sum            'C46 H32 Cl10 O4 P2 Pd'
_chemical_formula_weight         1171.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 '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'

_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                   11.467(2)
_cell_length_b                   34.352(7)
_cell_length_c                   12.671(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.03(3)
_cell_angle_gamma                90
_cell_volume                     4797.1(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7698
_cell_measurement_theta_min      1.034
_cell_measurement_theta_max      32.296

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.711
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            134146
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.034
_diffrn_reflns_theta_max         32.296
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             20322
_reflns_number_gt                17819
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic Ufactors
=1.2Ueq. Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+3.7783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20322
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Pd_1 Pd 0.49496(2) 0.66625(2) 0.31456(2) 0.02176(3) Uani 1 1 d . . . . .
ClA_3 Cl 0.17893(4) 0.48436(2) 0.36401(4) 0.03471(8) Uani 1 1 d . . . . .
ClB_3 Cl 0.87091(6) 0.61691(2) 0.89156(5) 0.05346(14) Uani 1 1 d . . . . .
ClC_3 Cl 0.97825(5) 0.55969(2) 0.14490(5) 0.04786(13) Uani 1 1 d . . . . .
C18_3 C 0.77252(15) 0.56068(5) 0.35148(14) 0.0282(3) Uani 1 1 d . . . . .
H18_3 H 0.760857 0.544850 0.409209 0.034 Uiso 1 1 calc R U . . .
C17_3 C 0.85789(15) 0.55004(5) 0.29726(16) 0.0315(3) Uani 1 1 d . . . . .
H17_3 H 0.903828 0.526830 0.316762 0.038 Uiso 1 1 calc R U . . .
C16_3 C 0.87493(14) 0.57381(5) 0.21438(15) 0.0310(3) Uani 1 1 d . . . . .
C15_3 C 0.81233(14) 0.60841(5) 0.18628(15) 0.0304(3) Uani 1 1 d . . . . .
H15_3 H 0.827374 0.624786 0.131058 0.036 Uiso 1 1 calc R U . . .
C14_3 C 0.72699(13) 0.61866(5) 0.24066(14) 0.0265(3) Uani 1 1 d . . . . .
H14_3 H 0.683729 0.642431 0.222657 0.032 Uiso 1 1 calc R U . . .
C13_3 C 0.70368(13) 0.59462(4) 0.32134(12) 0.0240(2) Uani 1 1 d . . . . .
P_3 P 0.58904(4) 0.60975(2) 0.38654(3) 0.02291(7) Uani 1 1 d . . . . .
C7_3 C 0.67134(14) 0.61173(4) 0.53169(13) 0.0256(2) Uani 1 1 d . . . . .
C8_3 C 0.60926(16) 0.60635(5) 0.61146(14) 0.0284(3) Uani 1 1 d . . . . .
H8_3 H 0.524605 0.601140 0.589467 0.034 Uiso 1 1 calc R U . . .
C9_3 C 0.67011(17) 0.60854(5) 0.72219(15) 0.0321(3) Uani 1 1 d . . . . .
H9_3 H 0.627854 0.604825 0.776194 0.038 Uiso 1 1 calc R U . . .
C10_3 C 0.79367(18) 0.61625(5) 0.75297(15) 0.0343(3) Uani 1 1 d . . . . .
C11_3 C 0.85676(17) 0.62289(6) 0.67574(15) 0.0344(3) Uani 1 1 d . . . . .
H11_3 H 0.940845 0.628948 0.698256 0.041 Uiso 1 1 calc R U . . .
C12_3 C 0.79499(16) 0.62053(5) 0.56490(14) 0.0303(3) Uani 1 1 d . . . . .
H12_3 H 0.837281 0.624948 0.511248 0.036 Uiso 1 1 calc R U . . .
C1_3 C 0.47774(14) 0.57142(4) 0.38030(13) 0.0243(2) Uani 1 1 d . . . . .
C2_3 C 0.36712(14) 0.58323(4) 0.39642(13) 0.0266(3) Uani 1 1 d . . . . .
H2_3 H 0.354710 0.609931 0.409548 0.032 Uiso 1 1 calc R U . . .
C3_3 C 0.27530(15) 0.55664(5) 0.39357(14) 0.0282(3) Uani 1 1 d . . . . .
H3_3 H 0.200523 0.564839 0.404833 0.034 Uiso 1 1 calc R U . . .
C4_3 C 0.29508(15) 0.51780(5) 0.37391(14) 0.0276(3) Uani 1 1 d . . . . .
C5_3 C 0.40459(16) 0.50515(5) 0.35968(14) 0.0295(3) Uani 1 1 d . . . . .
H5_3 H 0.417115 0.478338 0.348038 0.035 Uiso 1 1 calc R U . . .
C6_3 C 0.49592(15) 0.53213(5) 0.36263(14) 0.0280(3) Uani 1 1 d . . . . .
H6_3 H 0.571034 0.523718 0.352543 0.034 Uiso 1 1 calc R U . . .
ClA_4 Cl 0.33142(5) 0.46345(2) 0.06983(5) 0.04134(10) Uani 1 1 d . . . . .
ClB_4 Cl 0.57575(6) 0.71094(2) -0.25004(4) 0.04300(11) Uani 1 1 d . . . . .
ClC_4 Cl -0.14258(4) 0.70854(2) 0.06892(6) 0.05116(14) Uani 1 1 d . . . . .
C18_4 C 0.17102(15) 0.67877(5) 0.01338(15) 0.0309(3) Uani 1 1 d . . . . .
H18_4 H 0.205860 0.679064 -0.046488 0.037 Uiso 1 1 calc R U . . .
C17_4 C 0.05351(16) 0.69250(6) -0.00050(18) 0.0364(4) Uani 1 1 d . . . . .
H17_4 H 0.007653 0.702247 -0.069679 0.044 Uiso 1 1 calc R U . . .
C16_4 C 0.00430(15) 0.69178(5) 0.08753(18) 0.0345(3) Uani 1 1 d . . . . .
C15_4 C 0.06747(16) 0.67793(6) 0.18877(18) 0.0362(4) Uani 1 1 d . . . . .
H15_4 H 0.031752 0.677592 0.248069 0.043 Uiso 1 1 calc R U . . .
C14_4 C 0.18508(16) 0.66439(6) 0.20248(16) 0.0334(3) Uani 1 1 d . . . . .
H14_4 H 0.230404 0.654881 0.272130 0.040 Uiso 1 1 calc R U . . .
C13_4 C 0.23731(14) 0.66461(4) 0.11520(14) 0.0257(3) Uani 1 1 d . . . . .
P_4 P 0.39025(3) 0.64550(2) 0.14057(3) 0.02212(6) Uani 1 1 d . . . . .
C7_4 C 0.44655(13) 0.66194(4) 0.02749(13) 0.0243(2) Uani 1 1 d . . . . .
C8_4 C 0.40844(16) 0.64510(5) -0.07710(14) 0.0300(3) Uani 1 1 d . . . . .
H8_4 H 0.354846 0.623448 -0.089420 0.036 Uiso 1 1 calc R U . . .
C9_4 C 0.44864(17) 0.65992(5) -0.16302(15) 0.0325(3) Uani 1 1 d . . . . .
H9_4 H 0.422084 0.648781 -0.234270 0.039 Uiso 1 1 calc R U . . .
C10_4 C 0.52797(16) 0.69117(5) -0.14307(14) 0.0291(3) Uani 1 1 d . . . . .
C11_4 C 0.56749(14) 0.70821(5) -0.04045(14) 0.0277(3) Uani 1 1 d . . . . .
H11_4 H 0.621212 0.729835 -0.028503 0.033 Uiso 1 1 calc R U . . .
C12_4 C 0.52698(14) 0.69305(4) 0.04488(13) 0.0255(2) Uani 1 1 d . . . . .
H12_4 H 0.554728 0.704129 0.116127 0.031 Uiso 1 1 calc R U . . .
C1_4 C 0.36905(13) 0.59354(4) 0.11416(13) 0.0242(2) Uani 1 1 d . . . . .
C2_4 C 0.46598(14) 0.57130(5) 0.10059(14) 0.0275(3) Uani 1 1 d . . . . .
H2_4 H 0.539764 0.583770 0.100048 0.033 Uiso 1 1 calc R U . . .
C3_4 C 0.45562(15) 0.53121(5) 0.08789(15) 0.0297(3) Uani 1 1 d . . . . .
H3_4 H 0.522585 0.516093 0.081168 0.036 Uiso 1 1 calc R U . . .
C4_4 C 0.34596(16) 0.51350(5) 0.08514(14) 0.0295(3) Uani 1 1 d . . . . .
C5_4 C 0.24852(16) 0.53494(5) 0.09629(16) 0.0318(3) Uani 1 1 d . . . . .
H5_4 H 0.173802 0.522454 0.093497 0.038 Uiso 1 1 calc R U . . .
C6_4 C 0.26035(15) 0.57496(5) 0.11165(15) 0.0290(3) Uani 1 1 d . . . . .
H6_4 H 0.193724 0.589770 0.120507 0.035 Uiso 1 1 calc R U . . .
C4_2 C 0.7629(2) 0.71798(7) 0.4326(2) 0.0512(6) Uani 1 1 d . . . . .
H4_2 H 0.812173 0.704610 0.494618 0.061 Uiso 1 1 calc R U . . .
C5_2 C 0.8139(2) 0.73770(8) 0.3600(3) 0.0626(8) Uani 1 1 d . . . . .
H5_2 H 0.899340 0.736909 0.371667 0.075 Uiso 1 1 calc R U . . .
C6_2 C 0.7439(3) 0.75828(8) 0.2719(3) 0.0580(7) Uani 1 1 d . . . . .
H6_2 H 0.782398 0.772530 0.226631 0.070 Uiso 1 1 calc R U . . .
C9_2 C 0.63645(18) 0.71859(5) 0.41084(16) 0.0349(3) Uani 1 1 d . . . . .
C3_2 C 0.5531(2) 0.70077(5) 0.46630(16) 0.0371(4) Uani 1 1 d . . . . .
H3_2 H 0.575554 0.684106 0.528464 0.045 Uiso 1 1 calc R U . . .
C8_2 C 0.56478(18) 0.73765(5) 0.31678(15) 0.0322(3) Uani 1 1 d . . . . .
C7_2 C 0.6190(2) 0.75860(6) 0.24796(19) 0.0462(5) Uani 1 1 d . . . . .
H7_2 H 0.571082 0.772618 0.186590 0.055 Uiso 1 1 calc R U . . .
C1_2 C 0.43726(18) 0.72999(5) 0.31118(17) 0.0337(3) Uani 1 1 d . . . . .
H1_2 H 0.369236 0.735678 0.250791 0.040 Uiso 1 1 calc R U . . .
C2_2 C 0.4334(2) 0.71269(5) 0.41121(17) 0.0367(4) Uani 1 1 d . . . . .
H2_2 H 0.363542 0.709612 0.436871 0.044 Uiso 1 1 calc R U . . .
Cl_5 Cl 0.15114(5) 0.66048(2) 0.51677(5) 0.04110(10) Uani 1 1 d . . . . .
O1_5 O 0.2717(2) 0.64571(8) 0.5585(2) 0.0812(7) Uani 1 1 d . . . . .
O2_5 O 0.0995(3) 0.63555(7) 0.4231(2) 0.0833(8) Uani 1 1 d . . . . .
O3_5 O 0.0956(3) 0.65656(6) 0.6034(3) 0.0905(10) Uani 1 1 d . . . . .
O4_5 O 0.1588(2) 0.69979(5) 0.4860(2) 0.0754(7) Uani 1 1 d . . . . .
C1_11 C 0.19679(18) 0.57185(6) 0.69772(17) 0.0363(3) Uani 1 1 d . . . . .
H1_11 H 0.196948 0.600391 0.682248 0.044 Uiso 1 1 calc R U . . .
Cl1_11 Cl 0.34544(6) 0.55411(2) 0.71761(7) 0.06031(17) Uani 1 1 d . . . . .
Cl2_11 Cl 0.15063(7) 0.56529(3) 0.81717(6) 0.06293(18) Uani 1 1 d . . . . .
Cl3_11 Cl 0.09459(5) 0.54920(2) 0.58562(5) 0.04643(12) 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
Pd_1 C3_2 2.2000(18) . ?
Pd_1 C2_2 2.2408(17) . ?
Pd_1 C1_2 2.2843(18) . ?
Pd_1 P_3 2.2844(6) . ?
Pd_1 P_4 2.3125(8) . ?
Pd_1 C9_2 2.5020(17) . ?
Pd_1 C8_2 2.5779(16) . ?
ClA_3 C4_3 1.7369(16) . ?
ClB_3 C10_3 1.735(2) . ?
ClC_3 C16_3 1.7291(17) . ?
C18_3 C17_3 1.391(2) . ?
C18_3 C13_3 1.401(2) . ?
C18_3 H18_3 0.9500 . ?
C17_3 C16_3 1.386(2) . ?
C17_3 H17_3 0.9500 . ?
C16_3 C15_3 1.383(2) . ?
C15_3 C14_3 1.389(2) . ?
C15_3 H15_3 0.9500 . ?
C14_3 C13_3 1.396(2) . ?
C14_3 H14_3 0.9500 . ?
C13_3 P_3 1.8113(15) . ?
P_3 C1_3 1.8203(15) . ?
P_3 C7_3 1.8218(17) . ?
C7_3 C12_3 1.396(2) . ?
C7_3 C8_3 1.400(2) . ?
C8_3 C9_3 1.386(3) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.387(3) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.387(3) . ?
C11_3 C12_3 1.390(3) . ?
C11_3 H11_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C1_3 C6_3 1.393(2) . ?
C1_3 C2_3 1.399(2) . ?
C2_3 C3_3 1.387(2) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.388(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.387(2) . ?
C5_3 C6_3 1.391(2) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
ClA_4 C4_4 1.7333(17) . ?
ClB_4 C10_4 1.7345(16) . ?
ClC_4 C16_4 1.7335(17) . ?
C18_4 C13_4 1.392(2) . ?
C18_4 C17_4 1.392(2) . ?
C18_4 H18_4 0.9500 . ?
C17_4 C16_4 1.382(3) . ?
C17_4 H17_4 0.9500 . ?
C16_4 C15_4 1.372(3) . ?
C15_4 C14_4 1.391(2) . ?
C15_4 H15_4 0.9500 . ?
C14_4 C13_4 1.396(2) . ?
C14_4 H14_4 0.9500 . ?
C13_4 P_4 1.8163(16) . ?
P_4 C7_4 1.8166(16) . ?
P_4 C1_4 1.8200(15) . ?
C7_4 C12_4 1.389(2) . ?
C7_4 C8_4 1.401(2) . ?
C8_4 C9_4 1.391(2) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.384(3) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C11_4 1.383(3) . ?
C11_4 C12_4 1.391(2) . ?
C11_4 H11_4 0.9500 . ?
C12_4 H12_4 0.9500 . ?
C1_4 C6_4 1.393(2) . ?
C1_4 C2_4 1.398(2) . ?
C2_4 C3_4 1.388(2) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.389(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.377(2) . ?
C5_4 C6_4 1.390(2) . ?
C5_4 H5_4 0.9500 . ?
C6_4 H6_4 0.9500 . ?
C4_2 C5_2 1.395(4) . ?
C4_2 C9_2 1.399(3) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.377(5) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.380(4) . ?
C6_2 H6_2 0.9500 . ?
C9_2 C8_2 1.408(3) . ?
C9_2 C3_2 1.467(3) . ?
C3_2 C2_2 1.418(3) . ?
C3_2 H3_2 0.9500 . ?
C8_2 C7_2 1.401(3) . ?
C8_2 C1_2 1.468(3) . ?
C7_2 H7_2 0.9500 . ?
C1_2 C2_2 1.412(3) . ?
C1_2 H1_2 0.9500 . ?
C2_2 H2_2 0.9500 . ?
Cl_5 O4_5 1.4151(19) . ?
Cl_5 O3_5 1.4192(19) . ?
Cl_5 O1_5 1.429(3) . ?
Cl_5 O2_5 1.451(3) . ?
C1_11 Cl2_11 1.750(2) . ?
C1_11 Cl3_11 1.754(2) . ?
C1_11 Cl1_11 1.762(2) . ?
C1_11 H1_11 1.0000 . ?

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
C3_2 Pd_1 C2_2 37.23(8) . . ?
C3_2 Pd_1 C1_2 61.05(8) . . ?
C2_2 Pd_1 C1_2 36.34(7) . . ?
C3_2 Pd_1 P_3 96.50(6) . . ?
C2_2 Pd_1 P_3 124.89(6) . . ?
C1_2 Pd_1 P_3 157.55(5) . . ?
C3_2 Pd_1 P_4 162.10(6) . . ?
C2_2 Pd_1 P_4 125.56(6) . . ?
C1_2 Pd_1 P_4 101.90(5) . . ?
P_3 Pd_1 P_4 100.51(2) . . ?
C3_2 Pd_1 C9_2 35.63(7) . . ?
C2_2 Pd_1 C9_2 58.77(7) . . ?
C1_2 Pd_1 C9_2 57.71(7) . . ?
P_3 Pd_1 C9_2 104.16(5) . . ?
P_4 Pd_1 C9_2 141.48(5) . . ?
C3_2 Pd_1 C8_2 57.27(6) . . ?
C2_2 Pd_1 C8_2 57.34(6) . . ?
C1_2 Pd_1 C8_2 34.48(7) . . ?
P_3 Pd_1 C8_2 133.86(5) . . ?
P_4 Pd_1 C8_2 112.43(4) . . ?
C9_2 Pd_1 C8_2 32.15(7) . . ?
C17_3 C18_3 C13_3 120.29(15) . . ?
C17_3 C18_3 H18_3 119.9 . . ?
C13_3 C18_3 H18_3 119.9 . . ?
C16_3 C17_3 C18_3 119.03(15) . . ?
C16_3 C17_3 H17_3 120.5 . . ?
C18_3 C17_3 H17_3 120.5 . . ?
C15_3 C16_3 C17_3 121.96(15) . . ?
C15_3 C16_3 ClC_3 119.33(13) . . ?
C17_3 C16_3 ClC_3 118.71(14) . . ?
C16_3 C15_3 C14_3 118.48(15) . . ?
C16_3 C15_3 H15_3 120.8 . . ?
C14_3 C15_3 H15_3 120.8 . . ?
C15_3 C14_3 C13_3 121.12(15) . . ?
C15_3 C14_3 H14_3 119.4 . . ?
C13_3 C14_3 H14_3 119.4 . . ?
C14_3 C13_3 C18_3 118.99(14) . . ?
C14_3 C13_3 P_3 118.29(12) . . ?
C18_3 C13_3 P_3 122.68(11) . . ?
C13_3 P_3 C1_3 111.16(7) . . ?
C13_3 P_3 C7_3 103.43(7) . . ?
C1_3 P_3 C7_3 103.43(7) . . ?
C13_3 P_3 Pd_1 112.58(5) . . ?
C1_3 P_3 Pd_1 110.43(6) . . ?
C7_3 P_3 Pd_1 115.29(5) . . ?
C12_3 C7_3 C8_3 119.18(15) . . ?
C12_3 C7_3 P_3 120.81(12) . . ?
C8_3 C7_3 P_3 119.94(12) . . ?
C9_3 C8_3 C7_3 120.63(16) . . ?
C9_3 C8_3 H8_3 119.7 . . ?
C7_3 C8_3 H8_3 119.7 . . ?
C8_3 C9_3 C10_3 118.99(16) . . ?
C8_3 C9_3 H9_3 120.5 . . ?
C10_3 C9_3 H9_3 120.5 . . ?
C11_3 C10_3 C9_3 121.62(17) . . ?
C11_3 C10_3 ClB_3 119.48(15) . . ?
C9_3 C10_3 ClB_3 118.90(15) . . ?
C10_3 C11_3 C12_3 118.94(17) . . ?
C10_3 C11_3 H11_3 120.5 . . ?
C12_3 C11_3 H11_3 120.5 . . ?
C11_3 C12_3 C7_3 120.59(16) . . ?
C11_3 C12_3 H12_3 119.7 . . ?
C7_3 C12_3 H12_3 119.7 . . ?
C6_3 C1_3 C2_3 119.09(14) . . ?
C6_3 C1_3 P_3 125.00(12) . . ?
C2_3 C1_3 P_3 115.91(11) . . ?
C3_3 C2_3 C1_3 121.17(14) . . ?
C3_3 C2_3 H2_3 119.4 . . ?
C1_3 C2_3 H2_3 119.4 . . ?
C2_3 C3_3 C4_3 118.52(15) . . ?
C2_3 C3_3 H3_3 120.7 . . ?
C4_3 C3_3 H3_3 120.7 . . ?
C5_3 C4_3 C3_3 121.56(14) . . ?
C5_3 C4_3 ClA_3 119.16(12) . . ?
C3_3 C4_3 ClA_3 119.26(13) . . ?
C4_3 C5_3 C6_3 119.33(15) . . ?
C4_3 C5_3 H5_3 120.3 . . ?
C6_3 C5_3 H5_3 120.3 . . ?
C5_3 C6_3 C1_3 120.31(15) . . ?
C5_3 C6_3 H6_3 119.8 . . ?
C1_3 C6_3 H6_3 119.8 . . ?
C13_4 C18_4 C17_4 119.81(17) . . ?
C13_4 C18_4 H18_4 120.1 . . ?
C17_4 C18_4 H18_4 120.1 . . ?
C16_4 C17_4 C18_4 119.25(17) . . ?
C16_4 C17_4 H17_4 120.4 . . ?
C18_4 C17_4 H17_4 120.4 . . ?
C15_4 C16_4 C17_4 122.19(16) . . ?
C15_4 C16_4 ClC_4 118.98(15) . . ?
C17_4 C16_4 ClC_4 118.82(15) . . ?
C16_4 C15_4 C14_4 118.41(17) . . ?
C16_4 C15_4 H15_4 120.8 . . ?
C14_4 C15_4 H15_4 120.8 . . ?
C15_4 C14_4 C13_4 120.84(18) . . ?
C15_4 C14_4 H14_4 119.6 . . ?
C13_4 C14_4 H14_4 119.6 . . ?
C18_4 C13_4 C14_4 119.50(15) . . ?
C18_4 C13_4 P_4 122.95(13) . . ?
C14_4 C13_4 P_4 117.55(13) . . ?
C13_4 P_4 C7_4 106.51(8) . . ?
C13_4 P_4 C1_4 104.40(7) . . ?
C7_4 P_4 C1_4 102.61(7) . . ?
C13_4 P_4 Pd_1 106.20(6) . . ?
C7_4 P_4 Pd_1 116.87(5) . . ?
C1_4 P_4 Pd_1 119.04(5) . . ?
C12_4 C7_4 C8_4 119.19(14) . . ?
C12_4 C7_4 P_4 118.63(12) . . ?
C8_4 C7_4 P_4 122.14(12) . . ?
C9_4 C8_4 C7_4 120.35(16) . . ?
C9_4 C8_4 H8_4 119.8 . . ?
C7_4 C8_4 H8_4 119.8 . . ?
C10_4 C9_4 C8_4 118.95(16) . . ?
C10_4 C9_4 H9_4 120.5 . . ?
C8_4 C9_4 H9_4 120.5 . . ?
C11_4 C10_4 C9_4 121.86(15) . . ?
C11_4 C10_4 ClB_4 118.47(13) . . ?
C9_4 C10_4 ClB_4 119.63(14) . . ?
C10_4 C11_4 C12_4 118.64(15) . . ?
C10_4 C11_4 H11_4 120.7 . . ?
C12_4 C11_4 H11_4 120.7 . . ?
C7_4 C12_4 C11_4 120.98(15) . . ?
C7_4 C12_4 H12_4 119.5 . . ?
C11_4 C12_4 H12_4 119.5 . . ?
C6_4 C1_4 C2_4 118.94(14) . . ?
C6_4 C1_4 P_4 121.79(12) . . ?
C2_4 C1_4 P_4 119.22(11) . . ?
C3_4 C2_4 C1_4 120.73(14) . . ?
C3_4 C2_4 H2_4 119.6 . . ?
C1_4 C2_4 H2_4 119.6 . . ?
C2_4 C3_4 C4_4 119.04(15) . . ?
C2_4 C3_4 H3_4 120.5 . . ?
C4_4 C3_4 H3_4 120.5 . . ?
C5_4 C4_4 C3_4 121.19(15) . . ?
C5_4 C4_4 ClA_4 119.08(13) . . ?
C3_4 C4_4 ClA_4 119.72(13) . . ?
C4_4 C5_4 C6_4 119.51(15) . . ?
C4_4 C5_4 H5_4 120.2 . . ?
C6_4 C5_4 H5_4 120.2 . . ?
C5_4 C6_4 C1_4 120.56(15) . . ?
C5_4 C6_4 H6_4 119.7 . . ?
C1_4 C6_4 H6_4 119.7 . . ?
C5_2 C4_2 C9_2 117.6(3) . . ?
C5_2 C4_2 H4_2 121.2 . . ?
C9_2 C4_2 H4_2 121.2 . . ?
C6_2 C5_2 C4_2 121.9(2) . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C5_2 C6_2 C7_2 121.3(2) . . ?
C5_2 C6_2 H6_2 119.4 . . ?
C7_2 C6_2 H6_2 119.4 . . ?
C4_2 C9_2 C8_2 120.3(2) . . ?
C4_2 C9_2 C3_2 132.5(2) . . ?
C8_2 C9_2 C3_2 107.12(17) . . ?
C4_2 C9_2 Pd_1 125.62(14) . . ?
C8_2 C9_2 Pd_1 76.89(10) . . ?
C3_2 C9_2 Pd_1 60.88(9) . . ?
C2_2 C3_2 C9_2 108.29(17) . . ?
C2_2 C3_2 Pd_1 72.95(11) . . ?
C9_2 C3_2 Pd_1 83.49(11) . . ?
C2_2 C3_2 H3_2 125.9 . . ?
C9_2 C3_2 H3_2 125.9 . . ?
Pd_1 C3_2 H3_2 110.3 . . ?
C7_2 C8_2 C9_2 120.7(2) . . ?
C7_2 C8_2 C1_2 132.0(2) . . ?
C9_2 C8_2 C1_2 107.35(16) . . ?
C7_2 C8_2 Pd_1 132.19(12) . . ?
C9_2 C8_2 Pd_1 70.96(10) . . ?
C1_2 C8_2 Pd_1 61.75(9) . . ?
C6_2 C7_2 C8_2 118.1(3) . . ?
C6_2 C7_2 H7_2 120.9 . . ?
C8_2 C7_2 H7_2 120.9 . . ?
C2_2 C1_2 C8_2 108.05(18) . . ?
C2_2 C1_2 Pd_1 70.15(10) . . ?
C8_2 C1_2 Pd_1 83.77(10) . . ?
C2_2 C1_2 H1_2 126.0 . . ?
C8_2 C1_2 H1_2 126.0 . . ?
Pd_1 C1_2 H1_2 112.4 . . ?
C1_2 C2_2 C3_2 107.30(17) . . ?
C1_2 C2_2 Pd_1 73.51(10) . . ?
C3_2 C2_2 Pd_1 69.82(10) . . ?
C1_2 C2_2 H2_2 126.4 . . ?
C3_2 C2_2 H2_2 126.4 . . ?
Pd_1 C2_2 H2_2 122.0 . . ?
O4_5 Cl_5 O3_5 112.26(13) . . ?
O4_5 Cl_5 O1_5 108.25(16) . . ?
O3_5 Cl_5 O1_5 105.96(18) . . ?
O4_5 Cl_5 O2_5 112.35(16) . . ?
O3_5 Cl_5 O2_5 114.05(18) . . ?
O1_5 Cl_5 O2_5 103.18(18) . . ?
Cl2_11 C1_11 Cl3_11 110.43(11) . . ?
Cl2_11 C1_11 Cl1_11 110.09(12) . . ?
Cl3_11 C1_11 Cl1_11 111.48(12) . . ?
Cl2_11 C1_11 H1_11 108.2 . . ?
Cl3_11 C1_11 H1_11 108.2 . . ?
Cl1_11 C1_11 H1_11 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13_3 C18_3 C17_3 C16_3 1.0(3) . . . . ?
C18_3 C17_3 C16_3 C15_3 2.1(3) . . . . ?
C18_3 C17_3 C16_3 ClC_3 -178.26(14) . . . . ?
C17_3 C16_3 C15_3 C14_3 -2.3(3) . . . . ?
ClC_3 C16_3 C15_3 C14_3 178.02(14) . . . . ?
C16_3 C15_3 C14_3 C13_3 -0.5(3) . . . . ?
C15_3 C14_3 C13_3 C18_3 3.4(2) . . . . ?
C15_3 C14_3 C13_3 P_3 -178.93(13) . . . . ?
C17_3 C18_3 C13_3 C14_3 -3.7(2) . . . . ?
C17_3 C18_3 C13_3 P_3 178.81(14) . . . . ?
C14_3 C13_3 P_3 C1_3 127.40(13) . . . . ?
C18_3 C13_3 P_3 C1_3 -55.05(16) . . . . ?
C14_3 C13_3 P_3 C7_3 -122.21(13) . . . . ?
C18_3 C13_3 P_3 C7_3 55.34(15) . . . . ?
C14_3 C13_3 P_3 Pd_1 2.90(14) . . . . ?
C18_3 C13_3 P_3 Pd_1 -179.55(12) . . . . ?
C13_3 P_3 C7_3 C12_3 29.95(15) . . . . ?
C1_3 P_3 C7_3 C12_3 145.97(13) . . . . ?
Pd_1 P_3 C7_3 C12_3 -93.38(13) . . . . ?
C13_3 P_3 C7_3 C8_3 -153.34(13) . . . . ?
C1_3 P_3 C7_3 C8_3 -37.33(14) . . . . ?
Pd_1 P_3 C7_3 C8_3 83.33(13) . . . . ?
C12_3 C7_3 C8_3 C9_3 -1.9(2) . . . . ?
P_3 C7_3 C8_3 C9_3 -178.69(13) . . . . ?
C7_3 C8_3 C9_3 C10_3 0.1(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 1.9(3) . . . . ?
C8_3 C9_3 C10_3 ClB_3 -177.25(14) . . . . ?
C9_3 C10_3 C11_3 C12_3 -2.0(3) . . . . ?
ClB_3 C10_3 C11_3 C12_3 177.09(15) . . . . ?
C10_3 C11_3 C12_3 C7_3 0.2(3) . . . . ?
C8_3 C7_3 C12_3 C11_3 1.8(3) . . . . ?
P_3 C7_3 C12_3 C11_3 178.50(14) . . . . ?
C13_3 P_3 C1_3 C6_3 19.94(17) . . . . ?
C7_3 P_3 C1_3 C6_3 -90.46(15) . . . . ?
Pd_1 P_3 C1_3 C6_3 145.64(13) . . . . ?
C13_3 P_3 C1_3 C2_3 -161.04(12) . . . . ?
C7_3 P_3 C1_3 C2_3 88.57(13) . . . . ?
Pd_1 P_3 C1_3 C2_3 -35.33(13) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.9(2) . . . . ?
P_3 C1_3 C2_3 C3_3 -179.98(13) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.2(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 1.4(3) . . . . ?
C2_3 C3_3 C4_3 ClA_3 -177.19(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 -1.5(3) . . . . ?
ClA_3 C4_3 C5_3 C6_3 177.12(13) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.4(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 0.8(2) . . . . ?
P_3 C1_3 C6_3 C5_3 179.82(13) . . . . ?
C13_4 C18_4 C17_4 C16_4 -0.1(3) . . . . ?
C18_4 C17_4 C16_4 C15_4 0.0(3) . . . . ?
C18_4 C17_4 C16_4 ClC_4 -179.43(15) . . . . ?
C17_4 C16_4 C15_4 C14_4 0.3(3) . . . . ?
ClC_4 C16_4 C15_4 C14_4 179.71(15) . . . . ?
C16_4 C15_4 C14_4 C13_4 -0.5(3) . . . . ?
C17_4 C18_4 C13_4 C14_4 -0.1(3) . . . . ?
C17_4 C18_4 C13_4 P_4 179.11(14) . . . . ?
C15_4 C14_4 C13_4 C18_4 0.4(3) . . . . ?
C15_4 C14_4 C13_4 P_4 -178.86(15) . . . . ?
C18_4 C13_4 P_4 C7_4 16.30(16) . . . . ?
C14_4 C13_4 P_4 C7_4 -164.49(13) . . . . ?
C18_4 C13_4 P_4 C1_4 -91.83(15) . . . . ?
C14_4 C13_4 P_4 C1_4 87.37(14) . . . . ?
C18_4 C13_4 P_4 Pd_1 141.55(13) . . . . ?
C14_4 C13_4 P_4 Pd_1 -39.25(14) . . . . ?
C13_4 P_4 C7_4 C12_4 102.36(13) . . . . ?
C1_4 P_4 C7_4 C12_4 -148.24(12) . . . . ?
Pd_1 P_4 C7_4 C12_4 -16.09(14) . . . . ?
C13_4 P_4 C7_4 C8_4 -75.51(15) . . . . ?
C1_4 P_4 C7_4 C8_4 33.88(15) . . . . ?
Pd_1 P_4 C7_4 C8_4 166.03(12) . . . . ?
C12_4 C7_4 C8_4 C9_4 -1.4(2) . . . . ?
P_4 C7_4 C8_4 C9_4 176.48(14) . . . . ?
C7_4 C8_4 C9_4 C10_4 0.8(3) . . . . ?
C8_4 C9_4 C10_4 C11_4 -0.5(3) . . . . ?
C8_4 C9_4 C10_4 ClB_4 -178.18(14) . . . . ?
C9_4 C10_4 C11_4 C12_4 0.7(2) . . . . ?
ClB_4 C10_4 C11_4 C12_4 178.42(12) . . . . ?
C8_4 C7_4 C12_4 C11_4 1.6(2) . . . . ?
P_4 C7_4 C12_4 C11_4 -176.32(12) . . . . ?
C10_4 C11_4 C12_4 C7_4 -1.3(2) . . . . ?
C13_4 P_4 C1_4 C6_4 -17.85(16) . . . . ?
C7_4 P_4 C1_4 C6_4 -128.83(14) . . . . ?
Pd_1 P_4 C1_4 C6_4 100.32(14) . . . . ?
C13_4 P_4 C1_4 C2_4 164.89(13) . . . . ?
C7_4 P_4 C1_4 C2_4 53.91(15) . . . . ?
Pd_1 P_4 C1_4 C2_4 -76.94(14) . . . . ?
C6_4 C1_4 C2_4 C3_4 -1.8(2) . . . . ?
P_4 C1_4 C2_4 C3_4 175.53(13) . . . . ?
C1_4 C2_4 C3_4 C4_4 2.1(3) . . . . ?
C2_4 C3_4 C4_4 C5_4 -0.9(3) . . . . ?
C2_4 C3_4 C4_4 ClA_4 -179.77(14) . . . . ?
C3_4 C4_4 C5_4 C6_4 -0.6(3) . . . . ?
ClA_4 C4_4 C5_4 C6_4 178.23(14) . . . . ?
C4_4 C5_4 C6_4 C1_4 1.0(3) . . . . ?
C2_4 C1_4 C6_4 C5_4 0.2(3) . . . . ?
P_4 C1_4 C6_4 C5_4 -177.04(14) . . . . ?
C9_2 C4_2 C5_2 C6_2 2.2(3) . . . . ?
C4_2 C5_2 C6_2 C7_2 -3.5(4) . . . . ?
C5_2 C4_2 C9_2 C8_2 1.8(3) . . . . ?
C5_2 C4_2 C9_2 C3_2 178.3(2) . . . . ?
C5_2 C4_2 C9_2 Pd_1 97.3(2) . . . . ?
C4_2 C9_2 C3_2 C2_2 177.2(2) . . . . ?
C8_2 C9_2 C3_2 C2_2 -5.91(19) . . . . ?
Pd_1 C9_2 C3_2 C2_2 -69.60(12) . . . . ?
C4_2 C9_2 C3_2 Pd_1 -113.2(2) . . . . ?
C8_2 C9_2 C3_2 Pd_1 63.69(13) . . . . ?
C4_2 C9_2 C8_2 C7_2 -4.6(3) . . . . ?
C3_2 C9_2 C8_2 C7_2 178.07(16) . . . . ?
Pd_1 C9_2 C8_2 C7_2 -128.41(16) . . . . ?
C4_2 C9_2 C8_2 C1_2 174.59(17) . . . . ?
C3_2 C9_2 C8_2 C1_2 -2.74(18) . . . . ?
Pd_1 C9_2 C8_2 C1_2 50.78(11) . . . . ?
C4_2 C9_2 C8_2 Pd_1 123.82(17) . . . . ?
C3_2 C9_2 C8_2 Pd_1 -53.52(11) . . . . ?
C5_2 C6_2 C7_2 C8_2 0.7(3) . . . . ?
C9_2 C8_2 C7_2 C6_2 3.3(3) . . . . ?
C1_2 C8_2 C7_2 C6_2 -175.64(19) . . . . ?
Pd_1 C8_2 C7_2 C6_2 -88.1(2) . . . . ?
C7_2 C8_2 C1_2 C2_2 -170.43(18) . . . . ?
C9_2 C8_2 C1_2 C2_2 10.51(19) . . . . ?
Pd_1 C8_2 C1_2 C2_2 66.75(11) . . . . ?
C7_2 C8_2 C1_2 Pd_1 122.83(19) . . . . ?
C9_2 C8_2 C1_2 Pd_1 -56.24(13) . . . . ?
C8_2 C1_2 C2_2 C3_2 -14.14(19) . . . . ?
Pd_1 C1_2 C2_2 C3_2 62.03(12) . . . . ?
C8_2 C1_2 C2_2 Pd_1 -76.17(12) . . . . ?
C9_2 C3_2 C2_2 C1_2 12.46(19) . . . . ?
Pd_1 C3_2 C2_2 C1_2 -64.46(12) . . . . ?
C9_2 C3_2 C2_2 Pd_1 76.92(12) . . . . ?

_refine_diff_density_max         1.386
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_EB4
_database_code_depnum_ccdc_archive 'CCDC 2173704'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-28 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         'C43 H35 Fe P2 Pd, C F3 S O3'
_chemical_formula_sum            'C44 H35 F3 Fe O3 P2 Pd S'
_chemical_formula_weight         924.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 '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'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0994 0.0945 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0129 0.0077 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3202 0.6615 '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                   11.678(2)
_cell_length_b                   16.434(3)
_cell_length_c                   20.129(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.35(3)
_cell_angle_gamma                90
_cell_volume                     3706.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    61564
_cell_measurement_theta_min      1.419
_cell_measurement_theta_max      31.106

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89232
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         31.106
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16132
_reflns_number_gt                15006
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic Ufactors
=1.2Ueq. Anisotropic thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+1.9262P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16132
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0258
_refine_ls_wR_factor_ref         0.0726
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_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
Pd_1 Pd 0.60549(2) 0.59935(2) 0.26688(2) 0.01259(2) Uani 1 1 d . . . . .
Fe_3 Fe 0.80823(2) 0.41127(2) 0.39119(2) 0.01453(3) Uani 1 1 d . . . . .
P2_3 P 0.57128(2) 0.53916(2) 0.36121(2) 0.01229(4) Uani 1 1 d . . . . .
P1_3 P 0.73216(2) 0.50984(2) 0.23816(2) 0.01380(4) Uani 1 1 d . . . . .
C6_3 C 0.64457(9) 0.44598(6) 0.39780(5) 0.01452(15) Uani 1 1 d . . . . .
C10_3 C 0.63956(9) 0.36705(6) 0.36577(6) 0.01808(17) Uani 1 1 d . . . . .
H10_3 H 0.593575 0.353056 0.320293 0.022 Uiso 1 1 calc R U . . .
C9_3 C 0.71616(10) 0.31362(7) 0.41468(6) 0.02157(19) Uani 1 1 d . . . . .
H9_3 H 0.729098 0.257656 0.407403 0.026 Uiso 1 1 calc R U . . .
C8_3 C 0.76977(10) 0.35840(7) 0.47610(6) 0.02105(18) Uani 1 1 d . . . . .
H8_3 H 0.824990 0.337598 0.516645 0.025 Uiso 1 1 calc R U . . .
C7_3 C 0.72640(9) 0.43965(7) 0.46629(5) 0.01732(16) Uani 1 1 d . . . . .
H7_3 H 0.747660 0.482450 0.499192 0.021 Uiso 1 1 calc R U . . .
C1_3 C 0.84414(9) 0.46381(6) 0.30825(5) 0.01590(15) Uani 1 1 d . . . . .
C5_3 C 0.90655(9) 0.50580(7) 0.37098(5) 0.01778(16) Uani 1 1 d . . . . .
H5_3 H 0.897555 0.561462 0.381212 0.021 Uiso 1 1 calc R U . . .
C4_3 C 0.98413(10) 0.44858(8) 0.41481(6) 0.02125(18) Uani 1 1 d . . . . .
H4_3 H 1.036121 0.459725 0.459450 0.026 Uiso 1 1 calc R U . . .
C3_3 C 0.97066(10) 0.37213(8) 0.38054(6) 0.0227(2) Uani 1 1 d . . . . .
H3_3 H 1.011834 0.323505 0.398492 0.027 Uiso 1 1 calc R U . . .
C2_3 C 0.88508(10) 0.38066(7) 0.31476(6) 0.01972(18) Uani 1 1 d . . . . .
H2_3 H 0.859499 0.338975 0.281152 0.024 Uiso 1 1 calc R U . . .
C23_3 C 0.41219(9) 0.52067(6) 0.34433(5) 0.01478(15) Uani 1 1 d . . . . .
C28_3 C 0.33505(10) 0.57724(7) 0.36124(6) 0.01919(17) Uani 1 1 d . . . . .
H28_3 H 0.366386 0.625322 0.385898 0.023 Uiso 1 1 calc R U . . .
C27_3 C 0.21242(10) 0.56305(8) 0.34193(6) 0.0240(2) Uani 1 1 d . . . . .
H27_3 H 0.160429 0.601374 0.353706 0.029 Uiso 1 1 calc R U . . .
C26_3 C 0.16588(10) 0.49297(8) 0.30550(6) 0.0241(2) Uani 1 1 d . . . . .
H26_3 H 0.082330 0.483272 0.292986 0.029 Uiso 1 1 calc R U . . .
C25_3 C 0.24119(10) 0.43714(8) 0.28734(6) 0.02262(19) Uani 1 1 d . . . . .
H25_3 H 0.209303 0.389508 0.262131 0.027 Uiso 1 1 calc R U . . .
C24_3 C 0.36363(9) 0.45136(7) 0.30628(6) 0.01856(17) Uani 1 1 d . . . . .
H24_3 H 0.414917 0.413545 0.293231 0.022 Uiso 1 1 calc R U . . .
C29_3 C 0.61780(9) 0.60873(6) 0.43386(5) 0.01429(15) Uani 1 1 d . . . . .
C30_3 C 0.56915(10) 0.60763(6) 0.49020(5) 0.01740(16) Uani 1 1 d . . . . .
H30_3 H 0.504671 0.572207 0.489797 0.021 Uiso 1 1 calc R U . . .
C31_3 C 0.61558(11) 0.65855(7) 0.54667(6) 0.02041(18) Uani 1 1 d . . . . .
H31_3 H 0.580889 0.659143 0.584066 0.024 Uiso 1 1 calc R U . . .
C32_3 C 0.71310(11) 0.70884(7) 0.54854(6) 0.02169(19) Uani 1 1 d . . . . .
H32_3 H 0.746240 0.742202 0.587789 0.026 Uiso 1 1 calc R U . . .
C33_3 C 0.76127(10) 0.70986(7) 0.49293(6) 0.02045(18) Uani 1 1 d . . . . .
H33_3 H 0.827324 0.744133 0.494097 0.025 Uiso 1 1 calc R U . . .
C34_3 C 0.71320(9) 0.66086(6) 0.43540(5) 0.01660(16) Uani 1 1 d . . . . .
H34_3 H 0.745343 0.662840 0.397003 0.020 Uiso 1 1 calc R U . . .
C11_3 C 0.64984(9) 0.42879(6) 0.18390(5) 0.01578(15) Uani 1 1 d . . . . .
C16_3 C 0.52508(10) 0.42861(7) 0.16604(6) 0.01849(17) Uani 1 1 d . . . . .
H16_3 H 0.484331 0.467172 0.186242 0.022 Uiso 1 1 calc R U . . .
C15_3 C 0.46030(11) 0.37172(7) 0.11847(6) 0.0230(2) Uani 1 1 d . . . . .
H15_3 H 0.375602 0.371324 0.106664 0.028 Uiso 1 1 calc R U . . .
C14_3 C 0.52007(12) 0.31560(7) 0.08842(6) 0.0238(2) Uani 1 1 d . . . . .
H14_3 H 0.476006 0.277406 0.055670 0.029 Uiso 1 1 calc R U . . .
C13_3 C 0.64422(11) 0.31539(7) 0.10626(6) 0.02208(19) Uani 1 1 d . . . . .
H13_3 H 0.684664 0.276757 0.085928 0.026 Uiso 1 1 calc R U . . .
C12_3 C 0.70922(10) 0.37155(7) 0.15377(6) 0.01895(17) Uani 1 1 d . . . . .
H12_3 H 0.793936 0.371171 0.165849 0.023 Uiso 1 1 calc R U . . .
C17_3 C 0.81529(9) 0.55692(6) 0.18385(5) 0.01685(16) Uani 1 1 d . . . . .
C22_3 C 0.91317(11) 0.60589(8) 0.21508(6) 0.0224(2) Uani 1 1 d . . . . .
H22_3 H 0.936742 0.612939 0.263895 0.027 Uiso 1 1 calc R U . . .
C21_3 C 0.97658(11) 0.64458(8) 0.17480(7) 0.0270(2) Uani 1 1 d . . . . .
H21_3 H 1.043152 0.677904 0.196314 0.032 Uiso 1 1 calc R U . . .
C20_3 C 0.94286(12) 0.63459(8) 0.10355(7) 0.0269(2) Uani 1 1 d . . . . .
H20_3 H 0.987635 0.659638 0.076393 0.032 Uiso 1 1 calc R U . . .
C19_3 C 0.84298(14) 0.58765(8) 0.07190(7) 0.0269(2) Uani 1 1 d . . . . .
H19_3 H 0.818657 0.581636 0.022987 0.032 Uiso 1 1 calc R U . . .
C18_3 C 0.77887(11) 0.54960(7) 0.11175(6) 0.02205(19) Uani 1 1 d . . . . .
H18_3 H 0.710006 0.518492 0.089888 0.026 Uiso 1 1 calc R U . . .
C7_2 C 0.30138(10) 0.61688(8) 0.17597(6) 0.02270(19) Uani 1 1 d . . . . .
H7_2 H 0.252324 0.613394 0.206342 0.027 Uiso 1 1 calc R U . . .
C6_2 C 0.26600(13) 0.58163(9) 0.11022(7) 0.0289(2) Uani 1 1 d . . . . .
H6_2 H 0.191307 0.554484 0.095374 0.035 Uiso 1 1 calc R U . . .
C5_2 C 0.33901(14) 0.58576(9) 0.06601(7) 0.0312(3) Uani 1 1 d . . . . .
H5_2 H 0.311698 0.562638 0.021059 0.037 Uiso 1 1 calc R U . . .
C8_2 C 0.41103(9) 0.65746(6) 0.19586(5) 0.01745(16) Uani 1 1 d . . . . .
C1_2 C 0.47418(10) 0.69976(6) 0.25966(5) 0.01768(16) Uani 1 1 d . . . . .
H1_2 H 0.448510 0.703767 0.300333 0.021 Uiso 1 1 calc R U . . .
C9_2 C 0.48711(10) 0.65870(7) 0.15147(6) 0.01964(18) Uani 1 1 d . . . . .
C4_2 C 0.45074(13) 0.62284(9) 0.08599(6) 0.0269(2) Uani 1 1 d . . . . .
H4_2 H 0.500657 0.623697 0.055997 0.032 Uiso 1 1 calc R U . . .
C3_2 C 0.59770(10) 0.70014(7) 0.18931(6) 0.02079(18) Uani 1 1 d . . . . .
H3_2 H 0.668565 0.703612 0.175129 0.025 Uiso 1 1 calc R U . . .
C2_2 C 0.58072(10) 0.73390(6) 0.25031(6) 0.01967(17) Uani 1 1 d . . . . .
H2_2 H 0.631169 0.772403 0.279776 0.024 Uiso 1 1 calc R U . . .
S_5 S 0.96851(3) 0.76098(2) 0.35749(2) 0.02818(6) Uani 1 1 d . . . . .
O1_5 O 1.06854(11) 0.75455(8) 0.32946(8) 0.0436(3) Uani 1 1 d . . . . .
O2_5 O 0.85294(11) 0.76570(8) 0.30858(8) 0.0454(3) Uani 1 1 d . . . . .
O3_5 O 0.97420(12) 0.70664(9) 0.41434(9) 0.0535(4) Uani 1 1 d . . . . .
C_5 C 0.98684(13) 0.86178(10) 0.39727(7) 0.0299(2) Uani 1 1 d . . . . .
F1_5 F 0.89604(13) 0.87944(9) 0.42291(8) 0.0576(3) Uani 1 1 d . . . . .
F2_5 F 1.08800(12) 0.86720(9) 0.44839(6) 0.0554(3) Uani 1 1 d . . . . .
F3_5 F 0.99033(10) 0.91941(6) 0.35124(6) 0.0385(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd_1 C1_2 2.2295(11) . ?
Pd_1 C2_2 2.2429(11) . ?
Pd_1 C3_2 2.2606(11) . ?
Pd_1 P1_3 2.2733(4) . ?
Pd_1 P2_3 2.2738(4) . ?
Pd_1 C8_2 2.5071(13) . ?
Pd_1 C9_2 2.5400(13) . ?
Fe_3 C10_3 2.0254(11) . ?
Fe_3 C1_3 2.0256(11) . ?
Fe_3 C6_3 2.0344(11) . ?
Fe_3 C5_3 2.0395(11) . ?
Fe_3 C2_3 2.0500(12) . ?
Fe_3 C7_3 2.0563(11) . ?
Fe_3 C9_3 2.0594(12) . ?
Fe_3 C4_3 2.0669(12) . ?
Fe_3 C3_3 2.0706(12) . ?
Fe_3 C8_3 2.0760(12) . ?
P2_3 C6_3 1.8069(10) . ?
P2_3 C29_3 1.8148(10) . ?
P2_3 C23_3 1.8177(11) . ?
P1_3 C1_3 1.7984(12) . ?
P1_3 C11_3 1.8167(11) . ?
P1_3 C17_3 1.8256(11) . ?
C6_3 C10_3 1.4425(14) . ?
C6_3 C7_3 1.4432(15) . ?
C10_3 C9_3 1.4299(16) . ?
C10_3 H10_3 0.9500 . ?
C9_3 C8_3 1.4236(17) . ?
C9_3 H9_3 0.9500 . ?
C8_3 C7_3 1.4220(16) . ?
C8_3 H8_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
C1_3 C2_3 1.4414(15) . ?
C1_3 C5_3 1.4435(15) . ?
C5_3 C4_3 1.4260(16) . ?
C5_3 H5_3 0.9500 . ?
C4_3 C3_3 1.4206(18) . ?
C4_3 H4_3 0.9500 . ?
C3_3 C2_3 1.4237(17) . ?
C3_3 H3_3 0.9500 . ?
C2_3 H2_3 0.9500 . ?
C23_3 C24_3 1.4005(15) . ?
C23_3 C28_3 1.4014(15) . ?
C28_3 C27_3 1.3940(16) . ?
C28_3 H28_3 0.9500 . ?
C27_3 C26_3 1.3911(19) . ?
C27_3 H27_3 0.9500 . ?
C26_3 C25_3 1.3893(18) . ?
C26_3 H26_3 0.9500 . ?
C25_3 C24_3 1.3919(15) . ?
C25_3 H25_3 0.9500 . ?
C24_3 H24_3 0.9500 . ?
C29_3 C34_3 1.3988(14) . ?
C29_3 C30_3 1.4042(15) . ?
C30_3 C31_3 1.3926(15) . ?
C30_3 H30_3 0.9500 . ?
C31_3 C32_3 1.3990(17) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.3872(16) . ?
C32_3 H32_3 0.9500 . ?
C33_3 C34_3 1.3924(15) . ?
C33_3 H33_3 0.9500 . ?
C34_3 H34_3 0.9500 . ?
C11_3 C16_3 1.3989(15) . ?
C11_3 C12_3 1.4037(15) . ?
C16_3 C15_3 1.3984(16) . ?
C16_3 H16_3 0.9500 . ?
C15_3 C14_3 1.3933(19) . ?
C15_3 H15_3 0.9500 . ?
C14_3 C13_3 1.3920(18) . ?
C14_3 H14_3 0.9500 . ?
C13_3 C12_3 1.3906(16) . ?
C13_3 H13_3 0.9500 . ?
C12_3 H12_3 0.9500 . ?
C17_3 C22_3 1.3946(16) . ?
C17_3 C18_3 1.3980(16) . ?
C22_3 C21_3 1.3957(17) . ?
C22_3 H22_3 0.9500 . ?
C21_3 C20_3 1.386(2) . ?
C21_3 H21_3 0.9500 . ?
C20_3 C19_3 1.394(2) . ?
C20_3 H20_3 0.9500 . ?
C19_3 C18_3 1.3903(17) . ?
C19_3 H19_3 0.9500 . ?
C18_3 H18_3 0.9500 . ?
C7_2 C6_2 1.3964(19) . ?
C7_2 C8_2 1.3986(16) . ?
C7_2 H7_2 0.9500 . ?
C6_2 C5_2 1.397(2) . ?
C6_2 H6_2 0.9500 . ?
C5_2 C4_2 1.393(2) . ?
C5_2 H5_2 0.9500 . ?
C8_2 C9_2 1.4266(16) . ?
C8_2 C1_2 1.4640(16) . ?
C1_2 C2_2 1.4249(16) . ?
C1_2 H1_2 0.9500 . ?
C9_2 C4_2 1.3964(17) . ?
C9_2 C3_2 1.4690(18) . ?
C4_2 H4_2 0.9500 . ?
C3_2 C2_2 1.4114(17) . ?
C3_2 H3_2 0.9500 . ?
C2_2 H2_2 0.9500 . ?
S_5 O2_5 1.4315(13) . ?
S_5 O1_5 1.4371(13) . ?
S_5 O3_5 1.4383(14) . ?
S_5 C_5 1.8259(16) . ?
C_5 F2_5 1.3335(18) . ?
C_5 F3_5 1.3336(18) . ?
C_5 F1_5 1.3354(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_2 Pd_1 C2_2 37.16(4) . . ?
C1_2 Pd_1 C3_2 61.28(4) . . ?
C2_2 Pd_1 C3_2 36.53(4) . . ?
C1_2 Pd_1 P1_3 161.31(3) . . ?
C2_2 Pd_1 P1_3 131.76(3) . . ?
C3_2 Pd_1 P1_3 101.60(4) . . ?
C1_2 Pd_1 P2_3 95.58(3) . . ?
C2_2 Pd_1 P2_3 120.50(3) . . ?
C3_2 Pd_1 P2_3 155.95(3) . . ?
P1_3 Pd_1 P2_3 102.16(2) . . ?
C1_2 Pd_1 C8_2 35.40(4) . . ?
C2_2 Pd_1 C8_2 58.76(4) . . ?
C3_2 Pd_1 C8_2 58.20(4) . . ?
P1_3 Pd_1 C8_2 130.64(3) . . ?
P2_3 Pd_1 C8_2 107.34(3) . . ?
C1_2 Pd_1 C9_2 57.91(4) . . ?
C2_2 Pd_1 C9_2 58.07(4) . . ?
C3_2 Pd_1 C9_2 35.03(4) . . ?
P1_3 Pd_1 C9_2 103.98(3) . . ?
P2_3 Pd_1 C9_2 138.81(3) . . ?
C8_2 Pd_1 C9_2 32.83(4) . . ?
C10_3 Fe_3 C1_3 110.91(5) . . ?
C10_3 Fe_3 C6_3 41.62(4) . . ?
C1_3 Fe_3 C6_3 110.53(5) . . ?
C10_3 Fe_3 C5_3 141.71(4) . . ?
C1_3 Fe_3 C5_3 41.60(4) . . ?
C6_3 Fe_3 C5_3 113.05(4) . . ?
C10_3 Fe_3 C2_3 108.80(5) . . ?
C1_3 Fe_3 C2_3 41.42(4) . . ?
C6_3 Fe_3 C2_3 137.36(5) . . ?
C5_3 Fe_3 C2_3 69.35(5) . . ?
C10_3 Fe_3 C7_3 69.33(5) . . ?
C1_3 Fe_3 C7_3 139.12(4) . . ?
C6_3 Fe_3 C7_3 41.31(4) . . ?
C5_3 Fe_3 C7_3 112.22(5) . . ?
C2_3 Fe_3 C7_3 178.12(5) . . ?
C10_3 Fe_3 C9_3 40.97(4) . . ?
C1_3 Fe_3 C9_3 139.81(5) . . ?
C6_3 Fe_3 C9_3 69.07(4) . . ?
C5_3 Fe_3 C9_3 177.32(5) . . ?
C2_3 Fe_3 C9_3 110.37(5) . . ?
C7_3 Fe_3 C9_3 68.12(5) . . ?
C10_3 Fe_3 C4_3 175.90(5) . . ?
C1_3 Fe_3 C4_3 68.91(5) . . ?
C6_3 Fe_3 C4_3 142.46(4) . . ?
C5_3 Fe_3 C4_3 40.63(5) . . ?
C2_3 Fe_3 C4_3 68.21(5) . . ?
C7_3 Fe_3 C4_3 113.64(5) . . ?
C9_3 Fe_3 C4_3 136.69(5) . . ?
C10_3 Fe_3 C3_3 135.76(5) . . ?
C1_3 Fe_3 C3_3 68.83(5) . . ?
C6_3 Fe_3 C3_3 177.18(5) . . ?
C5_3 Fe_3 C3_3 68.43(5) . . ?
C2_3 Fe_3 C3_3 40.42(5) . . ?
C7_3 Fe_3 C3_3 140.84(5) . . ?
C9_3 Fe_3 C3_3 109.53(5) . . ?
C4_3 Fe_3 C3_3 40.16(5) . . ?
C10_3 Fe_3 C8_3 68.75(5) . . ?
C1_3 Fe_3 C8_3 179.32(4) . . ?
C6_3 Fe_3 C8_3 68.82(5) . . ?
C5_3 Fe_3 C8_3 138.36(5) . . ?
C2_3 Fe_3 C8_3 139.19(5) . . ?
C7_3 Fe_3 C8_3 40.25(5) . . ?
C9_3 Fe_3 C8_3 40.27(5) . . ?
C4_3 Fe_3 C8_3 111.47(5) . . ?
C3_3 Fe_3 C8_3 111.84(5) . . ?
C6_3 P2_3 C29_3 101.85(5) . . ?
C6_3 P2_3 C23_3 106.05(5) . . ?
C29_3 P2_3 C23_3 108.32(5) . . ?
C6_3 P2_3 Pd_1 122.32(4) . . ?
C29_3 P2_3 Pd_1 108.41(4) . . ?
C23_3 P2_3 Pd_1 109.09(4) . . ?
C1_3 P1_3 C11_3 107.95(5) . . ?
C1_3 P1_3 C17_3 104.85(5) . . ?
C11_3 P1_3 C17_3 103.37(5) . . ?
C1_3 P1_3 Pd_1 117.02(4) . . ?
C11_3 P1_3 Pd_1 110.80(4) . . ?
C17_3 P1_3 Pd_1 111.83(4) . . ?
C10_3 C6_3 C7_3 107.15(9) . . ?
C10_3 C6_3 P2_3 128.68(8) . . ?
C7_3 C6_3 P2_3 124.11(8) . . ?
C10_3 C6_3 Fe_3 68.86(6) . . ?
C7_3 C6_3 Fe_3 70.16(6) . . ?
P2_3 C6_3 Fe_3 123.84(5) . . ?
C9_3 C10_3 C6_3 107.80(9) . . ?
C9_3 C10_3 Fe_3 70.79(7) . . ?
C6_3 C10_3 Fe_3 69.52(6) . . ?
C9_3 C10_3 H10_3 126.1 . . ?
C6_3 C10_3 H10_3 126.1 . . ?
Fe_3 C10_3 H10_3 125.2 . . ?
C8_3 C9_3 C10_3 108.51(10) . . ?
C8_3 C9_3 Fe_3 70.49(7) . . ?
C10_3 C9_3 Fe_3 68.24(6) . . ?
C8_3 C9_3 H9_3 125.7 . . ?
C10_3 C9_3 H9_3 125.7 . . ?
Fe_3 C9_3 H9_3 127.1 . . ?
C7_3 C8_3 C9_3 108.20(10) . . ?
C7_3 C8_3 Fe_3 69.13(6) . . ?
C9_3 C8_3 Fe_3 69.24(7) . . ?
C7_3 C8_3 H8_3 125.9 . . ?
C9_3 C8_3 H8_3 125.9 . . ?
Fe_3 C8_3 H8_3 127.3 . . ?
C8_3 C7_3 C6_3 108.34(9) . . ?
C8_3 C7_3 Fe_3 70.62(6) . . ?
C6_3 C7_3 Fe_3 68.53(6) . . ?
C8_3 C7_3 H7_3 125.8 . . ?
C6_3 C7_3 H7_3 125.8 . . ?
Fe_3 C7_3 H7_3 126.6 . . ?
C2_3 C1_3 C5_3 107.50(9) . . ?
C2_3 C1_3 P1_3 128.28(8) . . ?
C5_3 C1_3 P1_3 124.18(8) . . ?
C2_3 C1_3 Fe_3 70.20(6) . . ?
C5_3 C1_3 Fe_3 69.72(6) . . ?
P1_3 C1_3 Fe_3 123.53(5) . . ?
C4_3 C5_3 C1_3 107.61(10) . . ?
C4_3 C5_3 Fe_3 70.71(7) . . ?
C1_3 C5_3 Fe_3 68.68(6) . . ?
C4_3 C5_3 H5_3 126.2 . . ?
C1_3 C5_3 H5_3 126.2 . . ?
Fe_3 C5_3 H5_3 126.0 . . ?
C3_3 C4_3 C5_3 108.57(10) . . ?
C3_3 C4_3 Fe_3 70.06(7) . . ?
C5_3 C4_3 Fe_3 68.65(6) . . ?
C3_3 C4_3 H4_3 125.7 . . ?
C5_3 C4_3 H4_3 125.7 . . ?
Fe_3 C4_3 H4_3 127.2 . . ?
C4_3 C3_3 C2_3 108.50(10) . . ?
C4_3 C3_3 Fe_3 69.78(6) . . ?
C2_3 C3_3 Fe_3 69.01(7) . . ?
C4_3 C3_3 H3_3 125.7 . . ?
C2_3 C3_3 H3_3 125.7 . . ?
Fe_3 C3_3 H3_3 127.0 . . ?
C3_3 C2_3 C1_3 107.82(10) . . ?
C3_3 C2_3 Fe_3 70.56(7) . . ?
C1_3 C2_3 Fe_3 68.38(6) . . ?
C3_3 C2_3 H2_3 126.1 . . ?
C1_3 C2_3 H2_3 126.1 . . ?
Fe_3 C2_3 H2_3 126.5 . . ?
C24_3 C23_3 C28_3 118.90(9) . . ?
C24_3 C23_3 P2_3 118.26(8) . . ?
C28_3 C23_3 P2_3 122.47(8) . . ?
C27_3 C28_3 C23_3 120.10(11) . . ?
C27_3 C28_3 H28_3 119.9 . . ?
C23_3 C28_3 H28_3 119.9 . . ?
C26_3 C27_3 C28_3 120.25(11) . . ?
C26_3 C27_3 H27_3 119.9 . . ?
C28_3 C27_3 H27_3 119.9 . . ?
C25_3 C26_3 C27_3 120.21(11) . . ?
C25_3 C26_3 H26_3 119.9 . . ?
C27_3 C26_3 H26_3 119.9 . . ?
C26_3 C25_3 C24_3 119.64(11) . . ?
C26_3 C25_3 H25_3 120.2 . . ?
C24_3 C25_3 H25_3 120.2 . . ?
C25_3 C24_3 C23_3 120.87(10) . . ?
C25_3 C24_3 H24_3 119.6 . . ?
C23_3 C24_3 H24_3 119.6 . . ?
C34_3 C29_3 C30_3 119.39(9) . . ?
C34_3 C29_3 P2_3 117.36(8) . . ?
C30_3 C29_3 P2_3 123.04(8) . . ?
C31_3 C30_3 C29_3 119.89(10) . . ?
C31_3 C30_3 H30_3 120.1 . . ?
C29_3 C30_3 H30_3 120.1 . . ?
C30_3 C31_3 C32_3 120.26(10) . . ?
C30_3 C31_3 H31_3 119.9 . . ?
C32_3 C31_3 H31_3 119.9 . . ?
C33_3 C32_3 C31_3 119.83(10) . . ?
C33_3 C32_3 H32_3 120.1 . . ?
C31_3 C32_3 H32_3 120.1 . . ?
C32_3 C33_3 C34_3 120.26(10) . . ?
C32_3 C33_3 H33_3 119.9 . . ?
C34_3 C33_3 H33_3 119.9 . . ?
C33_3 C34_3 C29_3 120.32(10) . . ?
C33_3 C34_3 H34_3 119.8 . . ?
C29_3 C34_3 H34_3 119.8 . . ?
C16_3 C11_3 C12_3 119.53(10) . . ?
C16_3 C11_3 P1_3 119.52(8) . . ?
C12_3 C11_3 P1_3 120.59(8) . . ?
C15_3 C16_3 C11_3 120.07(11) . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C11_3 C16_3 H16_3 120.0 . . ?
C14_3 C15_3 C16_3 119.94(11) . . ?
C14_3 C15_3 H15_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C13_3 C14_3 C15_3 120.15(11) . . ?
C13_3 C14_3 H14_3 119.9 . . ?
C15_3 C14_3 H14_3 119.9 . . ?
C12_3 C13_3 C14_3 120.20(11) . . ?
C12_3 C13_3 H13_3 119.9 . . ?
C14_3 C13_3 H13_3 119.9 . . ?
C13_3 C12_3 C11_3 120.10(10) . . ?
C13_3 C12_3 H12_3 120.0 . . ?
C11_3 C12_3 H12_3 120.0 . . ?
C22_3 C17_3 C18_3 119.26(10) . . ?
C22_3 C17_3 P1_3 118.76(8) . . ?
C18_3 C17_3 P1_3 121.84(8) . . ?
C17_3 C22_3 C21_3 120.18(12) . . ?
C17_3 C22_3 H22_3 119.9 . . ?
C21_3 C22_3 H22_3 119.9 . . ?
C20_3 C21_3 C22_3 120.30(12) . . ?
C20_3 C21_3 H21_3 119.8 . . ?
C22_3 C21_3 H21_3 119.8 . . ?
C21_3 C20_3 C19_3 119.73(11) . . ?
C21_3 C20_3 H20_3 120.1 . . ?
C19_3 C20_3 H20_3 120.1 . . ?
C18_3 C19_3 C20_3 120.16(12) . . ?
C18_3 C19_3 H19_3 119.9 . . ?
C20_3 C19_3 H19_3 119.9 . . ?
C19_3 C18_3 C17_3 120.29(12) . . ?
C19_3 C18_3 H18_3 119.9 . . ?
C17_3 C18_3 H18_3 119.9 . . ?
C6_2 C7_2 C8_2 118.17(12) . . ?
C6_2 C7_2 H7_2 120.9 . . ?
C8_2 C7_2 H7_2 120.9 . . ?
C7_2 C6_2 C5_2 120.85(13) . . ?
C7_2 C6_2 H6_2 119.6 . . ?
C5_2 C6_2 H6_2 119.6 . . ?
C4_2 C5_2 C6_2 121.84(12) . . ?
C4_2 C5_2 H5_2 119.1 . . ?
C6_2 C5_2 H5_2 119.1 . . ?
C7_2 C8_2 C9_2 120.59(10) . . ?
C7_2 C8_2 C1_2 132.23(10) . . ?
C9_2 C8_2 C1_2 107.09(10) . . ?
C7_2 C8_2 Pd_1 126.23(8) . . ?
C9_2 C8_2 Pd_1 74.85(6) . . ?
C1_2 C8_2 Pd_1 61.89(6) . . ?
C2_2 C1_2 C8_2 108.31(9) . . ?
C2_2 C1_2 Pd_1 71.93(6) . . ?
C8_2 C1_2 Pd_1 82.71(6) . . ?
C2_2 C1_2 H1_2 125.8 . . ?
C8_2 C1_2 H1_2 125.8 . . ?
Pd_1 C1_2 H1_2 111.9 . . ?
C4_2 C9_2 C8_2 120.51(11) . . ?
C4_2 C9_2 C3_2 132.41(11) . . ?
C8_2 C9_2 C3_2 107.07(10) . . ?
C4_2 C9_2 Pd_1 130.08(8) . . ?
C8_2 C9_2 Pd_1 72.32(6) . . ?
C3_2 C9_2 Pd_1 62.04(6) . . ?
C5_2 C4_2 C9_2 117.93(12) . . ?
C5_2 C4_2 H4_2 121.0 . . ?
C9_2 C4_2 H4_2 121.0 . . ?
C2_2 C3_2 C9_2 108.36(10) . . ?
C2_2 C3_2 Pd_1 71.05(6) . . ?
C9_2 C3_2 Pd_1 82.94(7) . . ?
C2_2 C3_2 H3_2 125.8 . . ?
C9_2 C3_2 H3_2 125.8 . . ?
Pd_1 C3_2 H3_2 112.5 . . ?
C3_2 C2_2 C1_2 107.57(10) . . ?
C3_2 C2_2 Pd_1 72.42(6) . . ?
C1_2 C2_2 Pd_1 70.91(6) . . ?
C3_2 C2_2 H2_2 126.2 . . ?
C1_2 C2_2 H2_2 126.2 . . ?
Pd_1 C2_2 H2_2 122.2 . . ?
O2_5 S_5 O1_5 116.56(10) . . ?
O2_5 S_5 O3_5 113.85(9) . . ?
O1_5 S_5 O3_5 113.96(9) . . ?
O2_5 S_5 C_5 102.94(7) . . ?
O1_5 S_5 C_5 103.35(7) . . ?
O3_5 S_5 C_5 103.95(9) . . ?
F2_5 C_5 F3_5 107.16(13) . . ?
F2_5 C_5 F1_5 108.34(14) . . ?
F3_5 C_5 F1_5 107.28(14) . . ?
F2_5 C_5 S_5 111.59(12) . . ?
F3_5 C_5 S_5 111.25(10) . . ?
F1_5 C_5 S_5 111.03(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29_3 P2_3 C6_3 C10_3 178.21(9) . . . . ?
C23_3 P2_3 C6_3 C10_3 64.97(10) . . . . ?
Pd_1 P2_3 C6_3 C10_3 -60.82(10) . . . . ?
C29_3 P2_3 C6_3 C7_3 -5.17(10) . . . . ?
C23_3 P2_3 C6_3 C7_3 -118.41(9) . . . . ?
Pd_1 P2_3 C6_3 C7_3 115.79(8) . . . . ?
C29_3 P2_3 C6_3 Fe_3 -92.91(7) . . . . ?
C23_3 P2_3 C6_3 Fe_3 153.85(6) . . . . ?
Pd_1 P2_3 C6_3 Fe_3 28.06(7) . . . . ?
C7_3 C6_3 C10_3 C9_3 0.75(12) . . . . ?
P2_3 C6_3 C10_3 C9_3 177.82(8) . . . . ?
Fe_3 C6_3 C10_3 C9_3 60.74(8) . . . . ?
C7_3 C6_3 C10_3 Fe_3 -59.99(7) . . . . ?
P2_3 C6_3 C10_3 Fe_3 117.08(9) . . . . ?
C6_3 C10_3 C9_3 C8_3 -0.79(13) . . . . ?
Fe_3 C10_3 C9_3 C8_3 59.15(8) . . . . ?
C6_3 C10_3 C9_3 Fe_3 -59.93(7) . . . . ?
C10_3 C9_3 C8_3 C7_3 0.51(13) . . . . ?
Fe_3 C9_3 C8_3 C7_3 58.28(8) . . . . ?
C10_3 C9_3 C8_3 Fe_3 -57.77(8) . . . . ?
C9_3 C8_3 C7_3 C6_3 -0.04(13) . . . . ?
Fe_3 C8_3 C7_3 C6_3 58.31(7) . . . . ?
C9_3 C8_3 C7_3 Fe_3 -58.35(8) . . . . ?
C10_3 C6_3 C7_3 C8_3 -0.44(12) . . . . ?
P2_3 C6_3 C7_3 C8_3 -177.67(8) . . . . ?
Fe_3 C6_3 C7_3 C8_3 -59.60(8) . . . . ?
C10_3 C6_3 C7_3 Fe_3 59.16(7) . . . . ?
P2_3 C6_3 C7_3 Fe_3 -118.07(8) . . . . ?
C11_3 P1_3 C1_3 C2_3 13.75(11) . . . . ?
C17_3 P1_3 C1_3 C2_3 -95.97(10) . . . . ?
Pd_1 P1_3 C1_3 C2_3 139.50(9) . . . . ?
C11_3 P1_3 C1_3 C5_3 -163.53(9) . . . . ?
C17_3 P1_3 C1_3 C5_3 86.75(9) . . . . ?
Pd_1 P1_3 C1_3 C5_3 -37.78(10) . . . . ?
C11_3 P1_3 C1_3 Fe_3 -76.55(7) . . . . ?
C17_3 P1_3 C1_3 Fe_3 173.73(6) . . . . ?
Pd_1 P1_3 C1_3 Fe_3 49.20(7) . . . . ?
C2_3 C1_3 C5_3 C4_3 -0.04(12) . . . . ?
P1_3 C1_3 C5_3 C4_3 177.72(8) . . . . ?
Fe_3 C1_3 C5_3 C4_3 60.28(8) . . . . ?
C2_3 C1_3 C5_3 Fe_3 -60.32(8) . . . . ?
P1_3 C1_3 C5_3 Fe_3 117.44(8) . . . . ?
C1_3 C5_3 C4_3 C3_3 -0.17(13) . . . . ?
Fe_3 C5_3 C4_3 C3_3 58.83(9) . . . . ?
C1_3 C5_3 C4_3 Fe_3 -59.00(7) . . . . ?
C5_3 C4_3 C3_3 C2_3 0.32(13) . . . . ?
Fe_3 C4_3 C3_3 C2_3 58.29(9) . . . . ?
C5_3 C4_3 C3_3 Fe_3 -57.97(8) . . . . ?
C4_3 C3_3 C2_3 C1_3 -0.34(13) . . . . ?
Fe_3 C3_3 C2_3 C1_3 58.42(8) . . . . ?
C4_3 C3_3 C2_3 Fe_3 -58.76(8) . . . . ?
C5_3 C1_3 C2_3 C3_3 0.23(12) . . . . ?
P1_3 C1_3 C2_3 C3_3 -177.41(8) . . . . ?
Fe_3 C1_3 C2_3 C3_3 -59.78(8) . . . . ?
C5_3 C1_3 C2_3 Fe_3 60.01(7) . . . . ?
P1_3 C1_3 C2_3 Fe_3 -117.63(9) . . . . ?
C6_3 P2_3 C23_3 C24_3 -51.68(9) . . . . ?
C29_3 P2_3 C23_3 C24_3 -160.37(8) . . . . ?
Pd_1 P2_3 C23_3 C24_3 81.82(8) . . . . ?
C6_3 P2_3 C23_3 C28_3 135.45(9) . . . . ?
C29_3 P2_3 C23_3 C28_3 26.76(10) . . . . ?
Pd_1 P2_3 C23_3 C28_3 -91.05(9) . . . . ?
C24_3 C23_3 C28_3 C27_3 1.77(16) . . . . ?
P2_3 C23_3 C28_3 C27_3 174.60(9) . . . . ?
C23_3 C28_3 C27_3 C26_3 -0.35(18) . . . . ?
C28_3 C27_3 C26_3 C25_3 -0.81(19) . . . . ?
C27_3 C26_3 C25_3 C24_3 0.51(19) . . . . ?
C26_3 C25_3 C24_3 C23_3 0.95(18) . . . . ?
C28_3 C23_3 C24_3 C25_3 -2.08(16) . . . . ?
P2_3 C23_3 C24_3 C25_3 -175.21(9) . . . . ?
C6_3 P2_3 C29_3 C34_3 98.78(9) . . . . ?
C23_3 P2_3 C29_3 C34_3 -149.68(8) . . . . ?
Pd_1 P2_3 C29_3 C34_3 -31.43(9) . . . . ?
C6_3 P2_3 C29_3 C30_3 -75.95(10) . . . . ?
C23_3 P2_3 C29_3 C30_3 35.59(10) . . . . ?
Pd_1 P2_3 C29_3 C30_3 153.84(8) . . . . ?
C34_3 C29_3 C30_3 C31_3 0.38(16) . . . . ?
P2_3 C29_3 C30_3 C31_3 175.02(9) . . . . ?
C29_3 C30_3 C31_3 C32_3 -2.14(17) . . . . ?
C30_3 C31_3 C32_3 C33_3 2.06(18) . . . . ?
C31_3 C32_3 C33_3 C34_3 -0.21(18) . . . . ?
C32_3 C33_3 C34_3 C29_3 -1.55(17) . . . . ?
C30_3 C29_3 C34_3 C33_3 1.46(16) . . . . ?
P2_3 C29_3 C34_3 C33_3 -173.47(9) . . . . ?
C1_3 P1_3 C11_3 C16_3 129.23(9) . . . . ?
C17_3 P1_3 C11_3 C16_3 -120.05(9) . . . . ?
Pd_1 P1_3 C11_3 C16_3 -0.10(9) . . . . ?
C1_3 P1_3 C11_3 C12_3 -57.63(10) . . . . ?
C17_3 P1_3 C11_3 C12_3 53.09(10) . . . . ?
Pd_1 P1_3 C11_3 C12_3 173.03(8) . . . . ?
C12_3 C11_3 C16_3 C15_3 -0.02(16) . . . . ?
P1_3 C11_3 C16_3 C15_3 173.19(9) . . . . ?
C11_3 C16_3 C15_3 C14_3 -0.53(17) . . . . ?
C16_3 C15_3 C14_3 C13_3 0.79(18) . . . . ?
C15_3 C14_3 C13_3 C12_3 -0.49(18) . . . . ?
C14_3 C13_3 C12_3 C11_3 -0.06(17) . . . . ?
C16_3 C11_3 C12_3 C13_3 0.32(16) . . . . ?
P1_3 C11_3 C12_3 C13_3 -172.82(9) . . . . ?
C1_3 P1_3 C17_3 C22_3 -48.92(10) . . . . ?
C11_3 P1_3 C17_3 C22_3 -161.92(9) . . . . ?
Pd_1 P1_3 C17_3 C22_3 78.84(10) . . . . ?
C1_3 P1_3 C17_3 C18_3 135.40(10) . . . . ?
C11_3 P1_3 C17_3 C18_3 22.40(10) . . . . ?
Pd_1 P1_3 C17_3 C18_3 -96.84(9) . . . . ?
C18_3 C17_3 C22_3 C21_3 -2.42(18) . . . . ?
P1_3 C17_3 C22_3 C21_3 -178.22(10) . . . . ?
C17_3 C22_3 C21_3 C20_3 0.0(2) . . . . ?
C22_3 C21_3 C20_3 C19_3 1.9(2) . . . . ?
C21_3 C20_3 C19_3 C18_3 -1.3(2) . . . . ?
C20_3 C19_3 C18_3 C17_3 -1.16(19) . . . . ?
C22_3 C17_3 C18_3 C19_3 3.02(18) . . . . ?
P1_3 C17_3 C18_3 C19_3 178.69(10) . . . . ?
C8_2 C7_2 C6_2 C5_2 0.96(19) . . . . ?
C7_2 C6_2 C5_2 C4_2 1.8(2) . . . . ?
C6_2 C7_2 C8_2 C9_2 -3.39(17) . . . . ?
C6_2 C7_2 C8_2 C1_2 -179.54(11) . . . . ?
C6_2 C7_2 C8_2 Pd_1 -96.65(12) . . . . ?
C7_2 C8_2 C1_2 C2_2 -176.98(11) . . . . ?
C9_2 C8_2 C1_2 C2_2 6.49(11) . . . . ?
Pd_1 C8_2 C1_2 C2_2 68.18(7) . . . . ?
C7_2 C8_2 C1_2 Pd_1 114.84(12) . . . . ?
C9_2 C8_2 C1_2 Pd_1 -61.70(8) . . . . ?
C7_2 C8_2 C9_2 C4_2 3.17(16) . . . . ?
C1_2 C8_2 C9_2 C4_2 -179.81(10) . . . . ?
Pd_1 C8_2 C9_2 C4_2 126.62(11) . . . . ?
C7_2 C8_2 C9_2 C3_2 -175.66(10) . . . . ?
C1_2 C8_2 C9_2 C3_2 1.36(11) . . . . ?
Pd_1 C8_2 C9_2 C3_2 -52.21(7) . . . . ?
C7_2 C8_2 C9_2 Pd_1 -123.45(10) . . . . ?
C1_2 C8_2 C9_2 Pd_1 53.57(7) . . . . ?
C6_2 C5_2 C4_2 C9_2 -2.1(2) . . . . ?
C8_2 C9_2 C4_2 C5_2 -0.40(17) . . . . ?
C3_2 C9_2 C4_2 C5_2 178.09(12) . . . . ?
Pd_1 C9_2 C4_2 C5_2 91.61(14) . . . . ?
C4_2 C9_2 C3_2 C2_2 172.54(12) . . . . ?
C8_2 C9_2 C3_2 C2_2 -8.82(12) . . . . ?
Pd_1 C9_2 C3_2 C2_2 -67.30(7) . . . . ?
C4_2 C9_2 C3_2 Pd_1 -120.16(13) . . . . ?
C8_2 C9_2 C3_2 Pd_1 58.48(8) . . . . ?
C9_2 C3_2 C2_2 C1_2 12.87(12) . . . . ?
Pd_1 C3_2 C2_2 C1_2 -62.60(7) . . . . ?
C9_2 C3_2 C2_2 Pd_1 75.47(8) . . . . ?
C8_2 C1_2 C2_2 C3_2 -12.02(12) . . . . ?
Pd_1 C1_2 C2_2 C3_2 63.59(8) . . . . ?
C8_2 C1_2 C2_2 Pd_1 -75.61(7) . . . . ?
O2_5 S_5 C_5 F2_5 175.82(12) . . . . ?
O1_5 S_5 C_5 F2_5 -62.44(13) . . . . ?
O3_5 S_5 C_5 F2_5 56.84(13) . . . . ?
O2_5 S_5 C_5 F3_5 -64.56(13) . . . . ?
O1_5 S_5 C_5 F3_5 57.18(13) . . . . ?
O3_5 S_5 C_5 F3_5 176.46(11) . . . . ?
O2_5 S_5 C_5 F1_5 54.85(14) . . . . ?
O1_5 S_5 C_5 F1_5 176.59(13) . . . . ?
O3_5 S_5 C_5 F1_5 -64.14(14) . . . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.091



####################################################################### 
# 
# 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_EB6
_database_code_depnum_ccdc_archive 'CCDC 2173705'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-28 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         
'C42 H56 P Pd, Cl O4, 0.75(C4 H10 O), 0.25(C H Cl3)'
_chemical_formula_sum            'C45.25 H63.75 Cl1.75 O4.75 P Pd'
_chemical_formula_weight         883.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 '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'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3766 0.7904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0809 0.0720 '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                   10.196(2)
_cell_length_b                   11.919(2)
_cell_length_c                   18.601(4)
_cell_angle_alpha                96.61(3)
_cell_angle_beta                 101.71(3)
_cell_angle_gamma                100.32(3)
_cell_volume                     2150.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1035
_cell_measurement_theta_min      0.987
_cell_measurement_theta_max      32.275

_exptl_crystal_description       'Thin rods'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.426
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_measurement_device_type  
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117819
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.987
_diffrn_reflns_theta_max         32.275
_diffrn_reflns_theta_full        21.835
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             22062
_reflns_number_gt                18285
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq and Ufactors=1.5Ueq for methyl groups. Anisotropic thermal
motion modeling has been applied to all atoms.
Geometric restrains (DFIX, DANG and SADI) have been used to
model disordered solvent molecules. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+1.8393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0177(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22062
_refine_ls_number_parameters     533
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_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
Pd_1 Pd 0.52409(2) 0.18815(2) 0.69622(2) 0.02844(5) Uani 1 1 d . . . . .
C18_3 C 0.4794(3) 0.5646(2) 0.63071(13) 0.0388(4) Uani 1 1 d . . . . .
H18A_3 H 0.459039 0.599296 0.677087 0.047 Uiso 1 1 calc R U . . .
H18B_3 H 0.577123 0.594853 0.632313 0.047 Uiso 1 1 calc R U . . .
C17_3 C 0.3903(3) 0.5994(2) 0.56404(14) 0.0429(5) Uani 1 1 d . . . . .
H17A_3 H 0.404486 0.684690 0.570282 0.051 Uiso 1 1 calc R U . . .
H17B_3 H 0.418668 0.572826 0.518265 0.051 Uiso 1 1 calc R U . . .
C16_3 C 0.2389(3) 0.5482(2) 0.55556(13) 0.0430(5) Uani 1 1 d . . . . .
H16A_3 H 0.184974 0.568885 0.510307 0.052 Uiso 1 1 calc R U . . .
H16B_3 H 0.207783 0.581076 0.598910 0.052 Uiso 1 1 calc R U . . .
C15_3 C 0.2145(2) 0.4172(2) 0.54992(13) 0.0421(5) Uani 1 1 d . . . . .
H15A_3 H 0.237320 0.383980 0.503896 0.050 Uiso 1 1 calc R U . . .
H15B_3 H 0.116416 0.386028 0.546896 0.050 Uiso 1 1 calc R U . . .
C14_3 C 0.3020(2) 0.38131(19) 0.61744(12) 0.0349(4) Uani 1 1 d . . . . .
H14A_3 H 0.272721 0.407762 0.662937 0.042 Uiso 1 1 calc R U . . .
H14B_3 H 0.287836 0.296064 0.611012 0.042 Uiso 1 1 calc R U . . .
C13_3 C 0.4541(2) 0.43321(18) 0.62641(10) 0.0316(3) Uani 1 1 d . . . . .
H13_3 H 0.480495 0.401842 0.580403 0.038 Uiso 1 1 calc R U . . .
P_3 P 0.55803(5) 0.38289(4) 0.70526(3) 0.02826(9) Uani 1 1 d . . . . .
C7_3 C 0.7334(2) 0.46762(18) 0.71796(11) 0.0332(3) Uani 1 1 d . . . . .
H7_3 H 0.730143 0.551095 0.728720 0.040 Uiso 1 1 calc R U . . .
C8_3 C 0.8308(2) 0.4396(2) 0.78421(14) 0.0400(4) Uani 1 1 d . . . . .
H8A_3 H 0.830541 0.355992 0.776747 0.048 Uiso 1 1 calc R U . . .
H8B_3 H 0.798283 0.458011 0.829970 0.048 Uiso 1 1 calc R U . . .
C9_3 C 0.9767(3) 0.5081(3) 0.79385(16) 0.0480(5) Uani 1 1 d . . . . .
H9A_3 H 0.978964 0.591270 0.807770 0.058 Uiso 1 1 calc R U . . .
H9B_3 H 1.038146 0.483715 0.834814 0.058 Uiso 1 1 calc R U . . .
C10_3 C 1.0288(3) 0.4906(3) 0.72351(18) 0.0503(6) Uani 1 1 d . . . . .
H10A_3 H 1.121472 0.539255 0.731100 0.060 Uiso 1 1 calc R U . . .
H10B_3 H 1.035407 0.408865 0.712074 0.060 Uiso 1 1 calc R U . . .
C11_3 C 0.9334(3) 0.5221(2) 0.65902(15) 0.0457(5) Uani 1 1 d . . . . .
H11A_3 H 0.967549 0.508397 0.613291 0.055 Uiso 1 1 calc R U . . .
H11B_3 H 0.931699 0.605132 0.669046 0.055 Uiso 1 1 calc R U . . .
C12_3 C 0.7883(3) 0.4502(3) 0.64717(14) 0.0463(5) Uani 1 1 d . . . . .
H12A_3 H 0.788924 0.367458 0.633860 0.056 Uiso 1 1 calc R U . . .
H12B_3 H 0.727049 0.473203 0.605481 0.056 Uiso 1 1 calc R U . . .
C1_3 C 0.5012(2) 0.42896(15) 0.78784(10) 0.0283(3) Uani 1 1 d . . . . .
C2_3 C 0.43392(19) 0.34271(15) 0.82096(10) 0.0274(3) Uani 1 1 d . . . . .
C3_3 C 0.3838(2) 0.37637(17) 0.88316(11) 0.0327(3) Uani 1 1 d . . . . .
H3_3 H 0.337686 0.319043 0.906070 0.039 Uiso 1 1 calc R U . . .
C4_3 C 0.4004(3) 0.49185(18) 0.91166(11) 0.0370(4) Uani 1 1 d . . . . .
H4_3 H 0.363396 0.513085 0.952941 0.044 Uiso 1 1 calc R U . . .
C5_3 C 0.4709(3) 0.57702(18) 0.88014(12) 0.0397(4) Uani 1 1 d . . . . .
H5_3 H 0.484129 0.656101 0.900582 0.048 Uiso 1 1 calc R U . . .
C6_3 C 0.5220(2) 0.54571(16) 0.81855(11) 0.0343(4) Uani 1 1 d . . . . .
H6_3 H 0.571132 0.603513 0.797235 0.041 Uiso 1 1 calc R U . . .
C21_3 C 0.4919(3) 0.0376(2) 0.82533(16) 0.0450(5) Uani 1 1 d . . . . .
H21_3 H 0.563518 -0.000048 0.843601 0.054 Uiso 1 1 calc R U . . .
C24_3 C 0.2814(2) 0.14644(16) 0.76677(11) 0.0335(4) Uani 1 1 d . . . . .
C23_3 C 0.2576(3) 0.02851(18) 0.76834(15) 0.0439(5) Uani 1 1 d . . . . .
H23_3 H 0.167872 -0.016326 0.748120 0.053 Uiso 1 1 calc R U . . .
C19_3 C 0.4165(2) 0.21481(15) 0.79650(10) 0.0292(3) Uani 1 1 d . . . . .
C20_3 C 0.5227(2) 0.15800(17) 0.82632(12) 0.0346(4) Uani 1 1 d . . . . .
C25_3 C 0.6602(3) 0.2254(2) 0.87436(12) 0.0374(4) Uani 1 1 d . . . . .
H25_3 H 0.677071 0.303970 0.859830 0.045 Uiso 1 1 calc R U . . .
C31_3 C 0.1621(2) 0.20215(19) 0.73972(12) 0.0358(4) Uani 1 1 d . . . . .
H31_3 H 0.199331 0.284688 0.737022 0.043 Uiso 1 1 calc R U . . .
C33_3 C 0.0667(3) 0.1995(2) 0.79384(15) 0.0442(5) Uani 1 1 d . . . . .
H33A_3 H 0.117769 0.241887 0.842698 0.066 Uiso 1 1 calc R U . . .
H33B_3 H 0.031095 0.119262 0.798377 0.066 Uiso 1 1 calc R U . . .
H33C_3 H -0.009742 0.235699 0.775001 0.066 Uiso 1 1 calc R U . . .
C32_3 C 0.0797(3) 0.1433(3) 0.66212(15) 0.0488(6) Uani 1 1 d . . . . .
H32A_3 H 0.035048 0.064346 0.664530 0.073 Uiso 1 1 calc R U . . .
H32B_3 H 0.141341 0.141286 0.628059 0.073 Uiso 1 1 calc R U . . .
H32C_3 H 0.010004 0.186776 0.644095 0.073 Uiso 1 1 calc R U . . .
C22_3 C 0.3614(3) -0.02673(19) 0.79873(18) 0.0499(6) Uani 1 1 d . . . . .
C26_3 C 0.7808(3) 0.1699(3) 0.86408(15) 0.0469(5) Uani 1 1 d . . . . .
H26A_3 H 0.773188 0.097231 0.884241 0.070 Uiso 1 1 calc R U . . .
H26B_3 H 0.866859 0.222533 0.890386 0.070 Uiso 1 1 calc R U . . .
H26C_3 H 0.779563 0.154580 0.811013 0.070 Uiso 1 1 calc R U . . .
C28_3 C 0.3339(5) -0.1545(2) 0.8053(3) 0.0710(11) Uani 1 1 d . . . . .
H28_3 H 0.423435 -0.166369 0.833652 0.085 Uiso 1 1 calc R U . . .
C27_3 C 0.6537(3) 0.2403(3) 0.95667(14) 0.0498(6) Uani 1 1 d . . . . .
H27A_3 H 0.631983 0.164215 0.971635 0.075 Uiso 1 1 calc R U . . .
H27B_3 H 0.582555 0.283190 0.963678 0.075 Uiso 1 1 calc R U . . .
H27C_3 H 0.742468 0.283066 0.987181 0.075 Uiso 1 1 calc R U . . .
C29_3 C 0.3086(7) -0.2302(3) 0.7366(3) 0.105(2) Uani 1 1 d . . . . .
H29A_3 H 0.381711 -0.207420 0.710921 0.158 Uiso 1 1 calc R U . . .
H29B_3 H 0.220415 -0.225633 0.705468 0.158 Uiso 1 1 calc R U . . .
H29C_3 H 0.306222 -0.309540 0.746296 0.158 Uiso 1 1 calc R U . . .
C30_3 C 0.2396(5) -0.1823(2) 0.85381(17) 0.0614(9) Uani 1 1 d . . . . .
H30A_3 H 0.236027 -0.262008 0.862862 0.092 Uiso 1 1 calc R U . . .
H30B_3 H 0.147868 -0.173625 0.829749 0.092 Uiso 1 1 calc R U . . .
H30C_3 H 0.271911 -0.129615 0.901212 0.092 Uiso 1 1 calc R U . . .
C7_2 C 0.3410(3) 0.1270(2) 0.49959(12) 0.0394(4) Uani 1 1 d . . . . .
H7_2 H 0.364989 0.191818 0.476020 0.047 Uiso 1 1 calc R U . . .
C6_2 C 0.2103(3) 0.0578(2) 0.47848(13) 0.0447(5) Uani 1 1 d . . . . .
H6_2 H 0.144414 0.074984 0.439607 0.054 Uiso 1 1 calc R U . . .
C5_2 C 0.1746(3) -0.0364(2) 0.51345(14) 0.0443(5) Uani 1 1 d . . . . .
H5_2 H 0.084653 -0.082646 0.497816 0.053 Uiso 1 1 calc R U . . .
C8_2 C 0.4351(2) 0.09922(18) 0.55578(11) 0.0337(4) Uani 1 1 d . . . . .
C1_2 C 0.5795(2) 0.15331(19) 0.59033(11) 0.0357(4) Uani 1 1 d . . . . .
H1_2 H 0.627629 0.225560 0.583121 0.043 Uiso 1 1 calc R U . . .
C9_2 C 0.3997(2) 0.00358(18) 0.59197(11) 0.0339(3) Uani 1 1 d . . . . .
C4_2 C 0.2684(2) -0.0646(2) 0.57130(13) 0.0397(4) Uani 1 1 d . . . . .
H4_2 H 0.242992 -0.128289 0.595568 0.048 Uiso 1 1 calc R U . . .
C3_2 C 0.5229(2) -0.00226(18) 0.64734(12) 0.0354(4) Uani 1 1 d . . . . .
H3_2 H 0.526476 -0.051477 0.684086 0.042 Uiso 1 1 calc R U . . .
C2_2 C 0.6336(2) 0.0768(2) 0.63675(12) 0.0375(4) Uani 1 1 d . . . . .
H2_2 H 0.727739 0.079317 0.656727 0.045 Uiso 1 1 calc R U . . .
Cl_5 Cl 0.79605(7) -0.17290(5) 0.73103(4) 0.04778(14) Uani 1 1 d . . . . .
O1_5 O 0.8399(4) -0.0552(2) 0.7371(2) 0.1064(13) Uani 1 1 d . . . . .
O2_5 O 0.6693(4) -0.1875(4) 0.7581(2) 0.1071(12) Uani 1 1 d . . . . .
O3_5 O 0.8728(6) -0.2299(4) 0.7781(2) 0.141(2) Uani 1 1 d . . . . .
O4_5 O 0.7619(4) -0.2281(3) 0.65648(15) 0.0848(10) Uani 1 1 d . . . . .
O1A_11 O 0.8046(5) 0.7420(4) 0.9906(2) 0.0960(16) Uani 0.75 1 d D . P A 1
C1A_11 C 0.6978(11) 0.8993(6) 1.0056(5) 0.124(4) Uani 0.75 1 d D . P A 1
H1A1_11 H 0.685313 0.972113 0.988301 0.186 Uiso 0.75 1 calc R U P A 1
H1A2_11 H 0.608603 0.846333 0.996364 0.186 Uiso 0.75 1 calc R U P A 1
H1A3_11 H 0.739659 0.914251 1.058980 0.186 Uiso 0.75 1 calc R U P A 1
C2A_11 C 0.7864(11) 0.8475(6) 0.9657(5) 0.142(5) Uani 0.75 1 d D . P A 1
H2A1_11 H 0.744987 0.832988 0.911641 0.171 Uiso 0.75 1 calc R U P A 1
H2A2_11 H 0.876356 0.901069 0.974406 0.171 Uiso 0.75 1 calc R U P A 1
C3A_11 C 0.8860(8) 0.6822(6) 0.9553(3) 0.085(2) Uani 0.75 1 d D . P A 1
H3A1_11 H 0.980188 0.729210 0.965671 0.102 Uiso 0.75 1 calc R U P A 1
H3A2_11 H 0.848638 0.668646 0.900879 0.102 Uiso 0.75 1 calc R U P A 1
C4A_11 C 0.8898(13) 0.5726(8) 0.9813(4) 0.143(4) Uani 0.75 1 d D . P A 1
H4A1_11 H 0.947143 0.531808 0.956060 0.215 Uiso 0.75 1 calc R U P A 1
H4A2_11 H 0.927990 0.586169 1.035082 0.215 Uiso 0.75 1 calc R U P A 1
H4A3_11 H 0.796650 0.525702 0.970393 0.215 Uiso 0.75 1 calc R U P A 1
C1B_12 C 0.8188(7) 0.8068(6) 0.9424(6) 0.061(4) Uani 0.25 1 d D . P B -2
H1B_12 H 0.782698 0.791862 0.887294 0.073 Uiso 0.25 1 calc R U P B -2
Cl1B_12 Cl 0.6980(4) 0.8606(3) 0.9838(3) 0.0612(8) Uani 0.25 1 d D . P B -2
Cl2B_12 Cl 0.9740(4) 0.9076(4) 0.9632(3) 0.0938(16) Uani 0.25 1 d D . P B -2
Cl3B_12 Cl 0.8435(4) 0.6762(4) 0.9722(2) 0.0602(8) Uani 0.25 1 d D . P B -2


_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
Pd_1 C1_2 2.172(2) . ?
Pd_1 C2_2 2.219(2) . ?
Pd_1 P_3 2.2659(7) . ?
Pd_1 C3_2 2.343(2) . ?
Pd_1 C19_3 2.3669(18) . ?
Pd_1 C20_3 2.490(2) . ?
Pd_1 C8_2 2.613(2) . ?
C18_3 C17_3 1.528(3) . ?
C18_3 C13_3 1.530(3) . ?
C18_3 H18A_3 0.9900 . ?
C18_3 H18B_3 0.9900 . ?
C17_3 C16_3 1.523(4) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C16_3 C15_3 1.524(4) . ?
C16_3 H16A_3 0.9900 . ?
C16_3 H16B_3 0.9900 . ?
C15_3 C14_3 1.537(3) . ?
C15_3 H15A_3 0.9900 . ?
C15_3 H15B_3 0.9900 . ?
C14_3 C13_3 1.531(3) . ?
C14_3 H14A_3 0.9900 . ?
C14_3 H14B_3 0.9900 . ?
C13_3 P_3 1.853(2) . ?
C13_3 H13_3 1.0000 . ?
P_3 C1_3 1.8105(18) . ?
P_3 C7_3 1.844(2) . ?
C7_3 C8_3 1.527(3) . ?
C7_3 C12_3 1.539(3) . ?
C7_3 H7_3 1.0000 . ?
C8_3 C9_3 1.528(3) . ?
C8_3 H8A_3 0.9900 . ?
C8_3 H8B_3 0.9900 . ?
C9_3 C10_3 1.515(4) . ?
C9_3 H9A_3 0.9900 . ?
C9_3 H9B_3 0.9900 . ?
C10_3 C11_3 1.512(4) . ?
C10_3 H10A_3 0.9900 . ?
C10_3 H10B_3 0.9900 . ?
C11_3 C12_3 1.530(3) . ?
C11_3 H11A_3 0.9900 . ?
C11_3 H11B_3 0.9900 . ?
C12_3 H12A_3 0.9900 . ?
C12_3 H12B_3 0.9900 . ?
C1_3 C6_3 1.403(3) . ?
C1_3 C2_3 1.404(2) . ?
C2_3 C3_3 1.403(2) . ?
C2_3 C19_3 1.508(2) . ?
C3_3 C4_3 1.384(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.392(3) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.392(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 H6_3 0.9500 . ?
C21_3 C22_3 1.372(4) . ?
C21_3 C20_3 1.410(3) . ?
C21_3 H21_3 0.9500 . ?
C24_3 C23_3 1.388(3) . ?
C24_3 C19_3 1.433(3) . ?
C24_3 C31_3 1.514(3) . ?
C23_3 C22_3 1.402(4) . ?
C23_3 H23_3 0.9500 . ?
C19_3 C20_3 1.430(3) . ?
C20_3 C25_3 1.527(3) . ?
C25_3 C26_3 1.531(4) . ?
C25_3 C27_3 1.537(3) . ?
C25_3 H25_3 1.0000 . ?
C31_3 C32_3 1.531(3) . ?
C31_3 C33_3 1.534(3) . ?
C31_3 H31_3 1.0000 . ?
C33_3 H33A_3 0.9800 . ?
C33_3 H33B_3 0.9800 . ?
C33_3 H33C_3 0.9800 . ?
C32_3 H32A_3 0.9800 . ?
C32_3 H32B_3 0.9800 . ?
C32_3 H32C_3 0.9800 . ?
C22_3 C28_3 1.522(4) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C28_3 C29_3 1.424(6) . ?
C28_3 C30_3 1.468(5) . ?
C28_3 H28_3 1.0000 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C29_3 H29A_3 0.9800 . ?
C29_3 H29B_3 0.9800 . ?
C29_3 H29C_3 0.9800 . ?
C30_3 H30A_3 0.9800 . ?
C30_3 H30B_3 0.9800 . ?
C30_3 H30C_3 0.9800 . ?
C7_2 C8_2 1.382(3) . ?
C7_2 C6_2 1.389(4) . ?
C7_2 H7_2 0.9500 . ?
C6_2 C5_2 1.391(4) . ?
C6_2 H6_2 0.9500 . ?
C5_2 C4_2 1.403(4) . ?
C5_2 H5_2 0.9500 . ?
C8_2 C9_2 1.418(3) . ?
C8_2 C1_2 1.475(3) . ?
C1_2 C2_2 1.432(3) . ?
C1_2 H1_2 0.9500 . ?
C9_2 C4_2 1.389(3) . ?
C9_2 C3_2 1.471(3) . ?
C4_2 H4_2 0.9500 . ?
C3_2 C2_2 1.398(3) . ?
C3_2 H3_2 0.9500 . ?
C2_2 H2_2 0.9500 . ?
Cl_5 O3_5 1.374(3) . ?
Cl_5 O1_5 1.378(3) . ?
Cl_5 O4_5 1.410(3) . ?
Cl_5 O2_5 1.469(4) . ?
O1A_11 C3A_11 1.399(6) . ?
O1A_11 C2A_11 1.419(5) . ?
C1A_11 C2A_11 1.454(7) . ?
C1A_11 H1A1_11 0.9800 . ?
C1A_11 H1A2_11 0.9800 . ?
C1A_11 H1A3_11 0.9800 . ?
C2A_11 H2A1_11 0.9900 . ?
C2A_11 H2A2_11 0.9900 . ?
C3A_11 C4A_11 1.448(8) . ?
C3A_11 H3A1_11 0.9900 . ?
C3A_11 H3A2_11 0.9900 . ?
C4A_11 H4A1_11 0.9800 . ?
C4A_11 H4A2_11 0.9800 . ?
C4A_11 H4A3_11 0.9800 . ?
C1B_12 Cl2B_12 1.750(7) . ?
C1B_12 Cl1B_12 1.752(6) . ?
C1B_12 Cl3B_12 1.754(7) . ?
C1B_12 H1B_12 1.0000 . ?

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_2 Pd_1 C2_2 38.04(9) . . ?
C1_2 Pd_1 P_3 97.65(7) . . ?
C2_2 Pd_1 P_3 125.24(7) . . ?
C1_2 Pd_1 C3_2 60.62(9) . . ?
C2_2 Pd_1 C3_2 35.55(8) . . ?
P_3 Pd_1 C3_2 158.19(6) . . ?
C1_2 Pd_1 C19_3 168.07(8) . . ?
C2_2 Pd_1 C19_3 146.44(8) . . ?
P_3 Pd_1 C19_3 84.54(5) . . ?
C3_2 Pd_1 C19_3 117.10(8) . . ?
C1_2 Pd_1 C20_3 153.48(8) . . ?
C2_2 Pd_1 C20_3 115.45(8) . . ?
P_3 Pd_1 C20_3 102.42(6) . . ?
C3_2 Pd_1 C20_3 97.81(8) . . ?
C19_3 Pd_1 C20_3 34.12(7) . . ?
C1_2 Pd_1 C8_2 34.37(8) . . ?
C2_2 Pd_1 C8_2 57.29(8) . . ?
P_3 Pd_1 C8_2 108.08(6) . . ?
C3_2 Pd_1 C8_2 55.65(8) . . ?
C19_3 Pd_1 C8_2 133.87(7) . . ?
C20_3 Pd_1 C8_2 145.55(7) . . ?
C17_3 C18_3 C13_3 111.4(2) . . ?
C17_3 C18_3 H18A_3 109.3 . . ?
C13_3 C18_3 H18A_3 109.3 . . ?
C17_3 C18_3 H18B_3 109.3 . . ?
C13_3 C18_3 H18B_3 109.3 . . ?
H18A_3 C18_3 H18B_3 108.0 . . ?
C16_3 C17_3 C18_3 111.76(19) . . ?
C16_3 C17_3 H17A_3 109.3 . . ?
C18_3 C17_3 H17A_3 109.3 . . ?
C16_3 C17_3 H17B_3 109.3 . . ?
C18_3 C17_3 H17B_3 109.3 . . ?
H17A_3 C17_3 H17B_3 107.9 . . ?
C17_3 C16_3 C15_3 110.7(2) . . ?
C17_3 C16_3 H16A_3 109.5 . . ?
C15_3 C16_3 H16A_3 109.5 . . ?
C17_3 C16_3 H16B_3 109.5 . . ?
C15_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 108.1 . . ?
C16_3 C15_3 C14_3 111.2(2) . . ?
C16_3 C15_3 H15A_3 109.4 . . ?
C14_3 C15_3 H15A_3 109.4 . . ?
C16_3 C15_3 H15B_3 109.4 . . ?
C14_3 C15_3 H15B_3 109.4 . . ?
H15A_3 C15_3 H15B_3 108.0 . . ?
C13_3 C14_3 C15_3 110.99(18) . . ?
C13_3 C14_3 H14A_3 109.4 . . ?
C15_3 C14_3 H14A_3 109.4 . . ?
C13_3 C14_3 H14B_3 109.4 . . ?
C15_3 C14_3 H14B_3 109.4 . . ?
H14A_3 C14_3 H14B_3 108.0 . . ?
C18_3 C13_3 C14_3 111.23(18) . . ?
C18_3 C13_3 P_3 114.39(15) . . ?
C14_3 C13_3 P_3 110.12(14) . . ?
C18_3 C13_3 H13_3 106.9 . . ?
C14_3 C13_3 H13_3 106.9 . . ?
P_3 C13_3 H13_3 106.9 . . ?
C1_3 P_3 C7_3 105.87(10) . . ?
C1_3 P_3 C13_3 107.32(9) . . ?
C7_3 P_3 C13_3 105.24(10) . . ?
C1_3 P_3 Pd_1 104.55(7) . . ?
C7_3 P_3 Pd_1 119.17(8) . . ?
C13_3 P_3 Pd_1 113.92(8) . . ?
C8_3 C7_3 C12_3 110.5(2) . . ?
C8_3 C7_3 P_3 111.41(14) . . ?
C12_3 C7_3 P_3 111.81(15) . . ?
C8_3 C7_3 H7_3 107.6 . . ?
C12_3 C7_3 H7_3 107.6 . . ?
P_3 C7_3 H7_3 107.6 . . ?
C7_3 C8_3 C9_3 111.42(19) . . ?
C7_3 C8_3 H8A_3 109.3 . . ?
C9_3 C8_3 H8A_3 109.3 . . ?
C7_3 C8_3 H8B_3 109.3 . . ?
C9_3 C8_3 H8B_3 109.3 . . ?
H8A_3 C8_3 H8B_3 108.0 . . ?
C10_3 C9_3 C8_3 111.9(2) . . ?
C10_3 C9_3 H9A_3 109.2 . . ?
C8_3 C9_3 H9A_3 109.2 . . ?
C10_3 C9_3 H9B_3 109.2 . . ?
C8_3 C9_3 H9B_3 109.2 . . ?
H9A_3 C9_3 H9B_3 107.9 . . ?
C11_3 C10_3 C9_3 110.5(2) . . ?
C11_3 C10_3 H10A_3 109.6 . . ?
C9_3 C10_3 H10A_3 109.6 . . ?
C11_3 C10_3 H10B_3 109.6 . . ?
C9_3 C10_3 H10B_3 109.6 . . ?
H10A_3 C10_3 H10B_3 108.1 . . ?
C10_3 C11_3 C12_3 110.7(2) . . ?
C10_3 C11_3 H11A_3 109.5 . . ?
C12_3 C11_3 H11A_3 109.5 . . ?
C10_3 C11_3 H11B_3 109.5 . . ?
C12_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11B_3 108.1 . . ?
C11_3 C12_3 C7_3 110.7(2) . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C7_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
C7_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 108.1 . . ?
C6_3 C1_3 C2_3 120.23(16) . . ?
C6_3 C1_3 P_3 122.39(14) . . ?
C2_3 C1_3 P_3 117.38(13) . . ?
C3_3 C2_3 C1_3 118.49(16) . . ?
C3_3 C2_3 C19_3 116.86(16) . . ?
C1_3 C2_3 C19_3 124.59(15) . . ?
C4_3 C3_3 C2_3 121.01(18) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C3_3 C4_3 C5_3 120.34(18) . . ?
C3_3 C4_3 H4_3 119.8 . . ?
C5_3 C4_3 H4_3 119.8 . . ?
C6_3 C5_3 C4_3 119.66(18) . . ?
C6_3 C5_3 H5_3 120.2 . . ?
C4_3 C5_3 H5_3 120.2 . . ?
C5_3 C6_3 C1_3 120.18(19) . . ?
C5_3 C6_3 H6_3 119.9 . . ?
C1_3 C6_3 H6_3 119.9 . . ?
C22_3 C21_3 C20_3 121.9(2) . . ?
C22_3 C21_3 H21_3 119.0 . . ?
C20_3 C21_3 H21_3 119.0 . . ?
C23_3 C24_3 C19_3 119.4(2) . . ?
C23_3 C24_3 C31_3 119.4(2) . . ?
C19_3 C24_3 C31_3 121.01(17) . . ?
C24_3 C23_3 C22_3 122.3(2) . . ?
C24_3 C23_3 H23_3 118.9 . . ?
C22_3 C23_3 H23_3 118.9 . . ?
C20_3 C19_3 C24_3 118.28(18) . . ?
C20_3 C19_3 C2_3 118.96(18) . . ?
C24_3 C19_3 C2_3 119.07(17) . . ?
C20_3 C19_3 Pd_1 77.64(11) . . ?
C24_3 C19_3 Pd_1 102.48(12) . . ?
C2_3 C19_3 Pd_1 108.25(11) . . ?
C21_3 C20_3 C19_3 119.4(2) . . ?
C21_3 C20_3 C25_3 117.4(2) . . ?
C19_3 C20_3 C25_3 121.74(18) . . ?
C21_3 C20_3 Pd_1 106.63(16) . . ?
C19_3 C20_3 Pd_1 68.23(11) . . ?
C25_3 C20_3 Pd_1 106.42(13) . . ?
C20_3 C25_3 C26_3 113.4(2) . . ?
C20_3 C25_3 C27_3 109.9(2) . . ?
C26_3 C25_3 C27_3 110.0(2) . . ?
C20_3 C25_3 H25_3 107.8 . . ?
C26_3 C25_3 H25_3 107.8 . . ?
C27_3 C25_3 H25_3 107.8 . . ?
C24_3 C31_3 C32_3 111.70(19) . . ?
C24_3 C31_3 C33_3 111.1(2) . . ?
C32_3 C31_3 C33_3 109.4(2) . . ?
C24_3 C31_3 H31_3 108.2 . . ?
C32_3 C31_3 H31_3 108.2 . . ?
C33_3 C31_3 H31_3 108.2 . . ?
C31_3 C33_3 H33A_3 109.5 . . ?
C31_3 C33_3 H33B_3 109.5 . . ?
H33A_3 C33_3 H33B_3 109.5 . . ?
C31_3 C33_3 H33C_3 109.5 . . ?
H33A_3 C33_3 H33C_3 109.5 . . ?
H33B_3 C33_3 H33C_3 109.5 . . ?
C31_3 C32_3 H32A_3 109.5 . . ?
C31_3 C32_3 H32B_3 109.5 . . ?
H32A_3 C32_3 H32B_3 109.5 . . ?
C31_3 C32_3 H32C_3 109.5 . . ?
H32A_3 C32_3 H32C_3 109.5 . . ?
H32B_3 C32_3 H32C_3 109.5 . . ?
C21_3 C22_3 C23_3 118.7(2) . . ?
C21_3 C22_3 C28_3 118.9(3) . . ?
C23_3 C22_3 C28_3 122.5(3) . . ?
C25_3 C26_3 H26A_3 109.5 . . ?
C25_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
C25_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C29_3 C28_3 C30_3 116.5(3) . . ?
C29_3 C28_3 C22_3 114.5(3) . . ?
C30_3 C28_3 C22_3 112.1(3) . . ?
C29_3 C28_3 H28_3 104.0 . . ?
C30_3 C28_3 H28_3 104.0 . . ?
C22_3 C28_3 H28_3 104.0 . . ?
C25_3 C27_3 H27A_3 109.5 . . ?
C25_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
C25_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
C28_3 C29_3 H29A_3 109.5 . . ?
C28_3 C29_3 H29B_3 109.5 . . ?
H29A_3 C29_3 H29B_3 109.5 . . ?
C28_3 C29_3 H29C_3 109.5 . . ?
H29A_3 C29_3 H29C_3 109.5 . . ?
H29B_3 C29_3 H29C_3 109.5 . . ?
C28_3 C30_3 H30A_3 109.5 . . ?
C28_3 C30_3 H30B_3 109.5 . . ?
H30A_3 C30_3 H30B_3 109.5 . . ?
C28_3 C30_3 H30C_3 109.5 . . ?
H30A_3 C30_3 H30C_3 109.5 . . ?
H30B_3 C30_3 H30C_3 109.5 . . ?
C8_2 C7_2 C6_2 118.3(2) . . ?
C8_2 C7_2 H7_2 120.9 . . ?
C6_2 C7_2 H7_2 120.9 . . ?
C7_2 C6_2 C5_2 120.9(2) . . ?
C7_2 C6_2 H6_2 119.5 . . ?
C5_2 C6_2 H6_2 119.5 . . ?
C6_2 C5_2 C4_2 121.4(2) . . ?
C6_2 C5_2 H5_2 119.3 . . ?
C4_2 C5_2 H5_2 119.3 . . ?
C7_2 C8_2 C9_2 121.3(2) . . ?
C7_2 C8_2 C1_2 131.7(2) . . ?
C9_2 C8_2 C1_2 106.97(19) . . ?
C7_2 C8_2 Pd_1 131.50(14) . . ?
C9_2 C8_2 Pd_1 77.46(12) . . ?
C1_2 C8_2 Pd_1 56.22(10) . . ?
C2_2 C1_2 C8_2 107.3(2) . . ?
C2_2 C1_2 Pd_1 72.78(12) . . ?
C8_2 C1_2 Pd_1 89.40(12) . . ?
C2_2 C1_2 H1_2 126.3 . . ?
C8_2 C1_2 H1_2 126.3 . . ?
Pd_1 C1_2 H1_2 105.0 . . ?
C4_2 C9_2 C8_2 120.2(2) . . ?
C4_2 C9_2 C3_2 132.6(2) . . ?
C8_2 C9_2 C3_2 107.18(19) . . ?
C9_2 C4_2 C5_2 117.8(2) . . ?
C9_2 C4_2 H4_2 121.1 . . ?
C5_2 C4_2 H4_2 121.1 . . ?
C2_2 C3_2 C9_2 108.5(2) . . ?
C2_2 C3_2 Pd_1 67.41(12) . . ?
C9_2 C3_2 Pd_1 86.47(12) . . ?
C2_2 C3_2 H3_2 125.8 . . ?
C9_2 C3_2 H3_2 125.8 . . ?
Pd_1 C3_2 H3_2 112.4 . . ?
C3_2 C2_2 C1_2 107.60(19) . . ?
C3_2 C2_2 Pd_1 77.04(12) . . ?
C1_2 C2_2 Pd_1 69.18(11) . . ?
C3_2 C2_2 H2_2 126.2 . . ?
C1_2 C2_2 H2_2 126.2 . . ?
Pd_1 C2_2 H2_2 119.4 . . ?
O3_5 Cl_5 O1_5 117.6(3) . . ?
O3_5 Cl_5 O4_5 112.8(2) . . ?
O1_5 Cl_5 O4_5 112.0(2) . . ?
O3_5 Cl_5 O2_5 100.9(3) . . ?
O1_5 Cl_5 O2_5 104.9(3) . . ?
O4_5 Cl_5 O2_5 107.2(2) . . ?
C3A_11 O1A_11 C2A_11 115.2(5) . . ?
C2A_11 C1A_11 H1A1_11 109.5 . . ?
C2A_11 C1A_11 H1A2_11 109.5 . . ?
H1A1_11 C1A_11 H1A2_11 109.5 . . ?
C2A_11 C1A_11 H1A3_11 109.5 . . ?
H1A1_11 C1A_11 H1A3_11 109.5 . . ?
H1A2_11 C1A_11 H1A3_11 109.5 . . ?
O1A_11 C2A_11 C1A_11 109.5(5) . . ?
O1A_11 C2A_11 H2A1_11 109.8 . . ?
C1A_11 C2A_11 H2A1_11 109.8 . . ?
O1A_11 C2A_11 H2A2_11 109.8 . . ?
C1A_11 C2A_11 H2A2_11 109.8 . . ?
H2A1_11 C2A_11 H2A2_11 108.2 . . ?
O1A_11 C3A_11 C4A_11 110.5(5) . . ?
O1A_11 C3A_11 H3A1_11 109.6 . . ?
C4A_11 C3A_11 H3A1_11 109.6 . . ?
O1A_11 C3A_11 H3A2_11 109.6 . . ?
C4A_11 C3A_11 H3A2_11 109.6 . . ?
H3A1_11 C3A_11 H3A2_11 108.1 . . ?
C3A_11 C4A_11 H4A1_11 109.5 . . ?
C3A_11 C4A_11 H4A2_11 109.5 . . ?
H4A1_11 C4A_11 H4A2_11 109.5 . . ?
C3A_11 C4A_11 H4A3_11 109.5 . . ?
H4A1_11 C4A_11 H4A3_11 109.5 . . ?
H4A2_11 C4A_11 H4A3_11 109.5 . . ?
Cl2B_12 C1B_12 Cl1B_12 110.7(5) . . ?
Cl2B_12 C1B_12 Cl3B_12 110.5(5) . . ?
Cl1B_12 C1B_12 Cl3B_12 110.2(5) . . ?
Cl2B_12 C1B_12 H1B_12 108.5 . . ?
Cl1B_12 C1B_12 H1B_12 108.5 . . ?
Cl3B_12 C1B_12 H1B_12 108.5 . . ?

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
C13_3 C18_3 C17_3 C16_3 55.1(3) . . . . ?
C18_3 C17_3 C16_3 C15_3 -56.0(3) . . . . ?
C17_3 C16_3 C15_3 C14_3 56.4(2) . . . . ?
C16_3 C15_3 C14_3 C13_3 -56.1(2) . . . . ?
C17_3 C18_3 C13_3 C14_3 -54.4(2) . . . . ?
C17_3 C18_3 C13_3 P_3 -179.94(15) . . . . ?
C15_3 C14_3 C13_3 C18_3 54.9(2) . . . . ?
C15_3 C14_3 C13_3 P_3 -177.24(15) . . . . ?
C18_3 C13_3 P_3 C1_3 66.56(16) . . . . ?
C14_3 C13_3 P_3 C1_3 -59.57(16) . . . . ?
C18_3 C13_3 P_3 C7_3 -45.89(17) . . . . ?
C14_3 C13_3 P_3 C7_3 -172.02(14) . . . . ?
C18_3 C13_3 P_3 Pd_1 -178.22(12) . . . . ?
C14_3 C13_3 P_3 Pd_1 55.65(15) . . . . ?
C1_3 P_3 C7_3 C8_3 63.77(18) . . . . ?
C13_3 P_3 C7_3 C8_3 177.24(16) . . . . ?
Pd_1 P_3 C7_3 C8_3 -53.47(17) . . . . ?
C1_3 P_3 C7_3 C12_3 -172.02(17) . . . . ?
C13_3 P_3 C7_3 C12_3 -58.56(19) . . . . ?
Pd_1 P_3 C7_3 C12_3 70.74(19) . . . . ?
C12_3 C7_3 C8_3 C9_3 54.0(3) . . . . ?
P_3 C7_3 C8_3 C9_3 178.91(19) . . . . ?
C7_3 C8_3 C9_3 C10_3 -54.8(3) . . . . ?
C8_3 C9_3 C10_3 C11_3 56.3(3) . . . . ?
C9_3 C10_3 C11_3 C12_3 -57.8(3) . . . . ?
C10_3 C11_3 C12_3 C7_3 58.0(3) . . . . ?
C8_3 C7_3 C12_3 C11_3 -55.7(3) . . . . ?
P_3 C7_3 C12_3 C11_3 179.57(19) . . . . ?
C7_3 P_3 C1_3 C6_3 44.7(2) . . . . ?
C13_3 P_3 C1_3 C6_3 -67.3(2) . . . . ?
Pd_1 P_3 C1_3 C6_3 171.40(16) . . . . ?
C7_3 P_3 C1_3 C2_3 -135.40(16) . . . . ?
C13_3 P_3 C1_3 C2_3 112.58(16) . . . . ?
Pd_1 P_3 C1_3 C2_3 -8.73(16) . . . . ?
C6_3 C1_3 C2_3 C3_3 2.5(3) . . . . ?
P_3 C1_3 C2_3 C3_3 -177.35(16) . . . . ?
C6_3 C1_3 C2_3 C19_3 -174.69(19) . . . . ?
P_3 C1_3 C2_3 C19_3 5.4(3) . . . . ?
C1_3 C2_3 C3_3 C4_3 -0.2(3) . . . . ?
C19_3 C2_3 C3_3 C4_3 177.2(2) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1.8(4) . . . . ?
C3_3 C4_3 C5_3 C6_3 1.6(4) . . . . ?
C4_3 C5_3 C6_3 C1_3 0.7(4) . . . . ?
C2_3 C1_3 C6_3 C5_3 -2.8(3) . . . . ?
P_3 C1_3 C6_3 C5_3 177.09(19) . . . . ?
C19_3 C24_3 C23_3 C22_3 0.5(3) . . . . ?
C31_3 C24_3 C23_3 C22_3 -174.3(2) . . . . ?
C23_3 C24_3 C19_3 C20_3 0.5(3) . . . . ?
C31_3 C24_3 C19_3 C20_3 175.29(17) . . . . ?
C23_3 C24_3 C19_3 C2_3 -157.60(18) . . . . ?
C31_3 C24_3 C19_3 C2_3 17.2(3) . . . . ?
C23_3 C24_3 C19_3 Pd_1 83.1(2) . . . . ?
C31_3 C24_3 C19_3 Pd_1 -102.17(17) . . . . ?
C3_3 C2_3 C19_3 C20_3 -90.6(2) . . . . ?
C1_3 C2_3 C19_3 C20_3 86.6(2) . . . . ?
C3_3 C2_3 C19_3 C24_3 67.3(2) . . . . ?
C1_3 C2_3 C19_3 C24_3 -115.4(2) . . . . ?
C3_3 C2_3 C19_3 Pd_1 -176.32(15) . . . . ?
C1_3 C2_3 C19_3 Pd_1 0.9(2) . . . . ?
C22_3 C21_3 C20_3 C19_3 -2.2(4) . . . . ?
C22_3 C21_3 C20_3 C25_3 164.6(2) . . . . ?
C22_3 C21_3 C20_3 Pd_1 -76.2(3) . . . . ?
C24_3 C19_3 C20_3 C21_3 0.3(3) . . . . ?
C2_3 C19_3 C20_3 C21_3 158.42(19) . . . . ?
Pd_1 C19_3 C20_3 C21_3 -97.39(19) . . . . ?
C24_3 C19_3 C20_3 C25_3 -165.97(18) . . . . ?
C2_3 C19_3 C20_3 C25_3 -7.8(3) . . . . ?
Pd_1 C19_3 C20_3 C25_3 96.36(18) . . . . ?
C24_3 C19_3 C20_3 Pd_1 97.66(16) . . . . ?
C2_3 C19_3 C20_3 Pd_1 -104.20(15) . . . . ?
C21_3 C20_3 C25_3 C26_3 47.0(3) . . . . ?
C19_3 C20_3 C25_3 C26_3 -146.5(2) . . . . ?
Pd_1 C20_3 C25_3 C26_3 -72.27(19) . . . . ?
C21_3 C20_3 C25_3 C27_3 -76.5(3) . . . . ?
C19_3 C20_3 C25_3 C27_3 90.0(2) . . . . ?
Pd_1 C20_3 C25_3 C27_3 164.18(16) . . . . ?
C23_3 C24_3 C31_3 C32_3 -54.7(3) . . . . ?
C19_3 C24_3 C31_3 C32_3 130.5(2) . . . . ?
C23_3 C24_3 C31_3 C33_3 67.7(3) . . . . ?
C19_3 C24_3 C31_3 C33_3 -107.1(2) . . . . ?
C20_3 C21_3 C22_3 C23_3 3.3(4) . . . . ?
C20_3 C21_3 C22_3 C28_3 -175.1(3) . . . . ?
C24_3 C23_3 C22_3 C21_3 -2.4(4) . . . . ?
C24_3 C23_3 C22_3 C28_3 175.8(3) . . . . ?
C21_3 C22_3 C28_3 C29_3 -108.4(5) . . . . ?
C23_3 C22_3 C28_3 C29_3 73.4(5) . . . . ?
C21_3 C22_3 C28_3 C30_3 116.0(4) . . . . ?
C23_3 C22_3 C28_3 C30_3 -62.2(5) . . . . ?
C8_2 C7_2 C6_2 C5_2 0.7(3) . . . . ?
C7_2 C6_2 C5_2 C4_2 0.3(4) . . . . ?
C6_2 C7_2 C8_2 C9_2 -0.8(3) . . . . ?
C6_2 C7_2 C8_2 C1_2 179.6(2) . . . . ?
C6_2 C7_2 C8_2 Pd_1 -102.3(2) . . . . ?
C7_2 C8_2 C1_2 C2_2 -170.1(2) . . . . ?
C9_2 C8_2 C1_2 C2_2 10.2(2) . . . . ?
Pd_1 C8_2 C1_2 C2_2 71.74(14) . . . . ?
C7_2 C8_2 C1_2 Pd_1 118.1(2) . . . . ?
C9_2 C8_2 C1_2 Pd_1 -61.50(14) . . . . ?
C7_2 C8_2 C9_2 C4_2 0.0(3) . . . . ?
C1_2 C8_2 C9_2 C4_2 179.72(17) . . . . ?
Pd_1 C8_2 C9_2 C4_2 131.27(18) . . . . ?
C7_2 C8_2 C9_2 C3_2 179.14(17) . . . . ?
C1_2 C8_2 C9_2 C3_2 -1.2(2) . . . . ?
Pd_1 C8_2 C9_2 C3_2 -49.63(13) . . . . ?
C8_2 C9_2 C4_2 C5_2 0.9(3) . . . . ?
C3_2 C9_2 C4_2 C5_2 -177.9(2) . . . . ?
C6_2 C5_2 C4_2 C9_2 -1.1(3) . . . . ?
C4_2 C9_2 C3_2 C2_2 170.4(2) . . . . ?
C8_2 C9_2 C3_2 C2_2 -8.6(2) . . . . ?
C4_2 C9_2 C3_2 Pd_1 -124.9(2) . . . . ?
C8_2 C9_2 C3_2 Pd_1 56.20(14) . . . . ?
C9_2 C3_2 C2_2 C1_2 15.0(2) . . . . ?
Pd_1 C3_2 C2_2 C1_2 -62.90(13) . . . . ?
C9_2 C3_2 C2_2 Pd_1 77.91(14) . . . . ?
C8_2 C1_2 C2_2 C3_2 -15.6(2) . . . . ?
Pd_1 C1_2 C2_2 C3_2 68.14(15) . . . . ?
C8_2 C1_2 C2_2 Pd_1 -83.79(13) . . . . ?
C3A_11 O1A_11 C2A_11 C1A_11 178.7(8) . . . . ?
C2A_11 O1A_11 C3A_11 C4A_11 -176.0(8) . . . . ?

_refine_diff_density_max         1.629
_refine_diff_density_min         -1.935
_refine_diff_density_rms         0.117



####################################################################### 
# 
# 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_EB31
_database_code_depnum_ccdc_archive 'CCDC 2173703'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2022-05-19 deposited with the CCDC.	2022-06-28 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         'C36 H33 P2 Pd, C F3 O3 S, 0.333(C H Cl3)'
_chemical_formula_sum            'C37.33 H33.33 Cl F3 O3 P2 Pd S'
_chemical_formula_weight         822.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1200 0.1220 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0130 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0810 0.0720 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.3770 0.7900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0990 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   19.642(4)
_cell_length_b                   45.952(9)
_cell_length_c                   11.984(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10817(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    77528
_cell_measurement_theta_min      1.532
_cell_measurement_theta_max      29.999

_exptl_crystal_description       'Thick rods'
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_F_000             5008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.620

_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            554682
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.532
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             23858
_reflns_number_gt                20869
_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.
;

_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0

_computing_data_collection       'Elettra XRD2 Data Collection SW'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic Ufactors
=1.2Ueq. Anisotropic thermal motion modeling has been applied to all atoms.
Geometric and thermal restrains (SAME, SADI and SIMU) have been used to
model disordered molecules lying on crystallographic planes.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0925P)²+2.4482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00233(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         23858
_refine_ls_number_parameters     626
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_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
Pd_11 Pd -0.08661(2) 0.40836(2) 0.56036(2) 0.03949(4) Uani 1 1 d . . . . .
P1_13 P -0.14778(2) 0.44481(2) 0.48364(3) 0.04086(7) Uani 1 1 d . . . . .
P2_13 P 0.01238(2) 0.41729(2) 0.47173(4) 0.04447(8) Uani 1 1 d . . . . .
C0_13 C -0.03281(11) 0.47124(4) 0.38747(16) 0.0548(4) Uani 1 1 d . . . . .
H0A_13 H -0.025876 0.477117 0.464383 0.066 Uiso 1 1 calc R U . . .
H0B_13 H -0.019154 0.487329 0.340072 0.066 Uiso 1 1 calc R U . . .
C1_13 C -0.10865(10) 0.46503(4) 0.36895(14) 0.0510(3) Uani 1 1 d . . . . .
H1A_13 H -0.113965 0.453985 0.300516 0.061 Uiso 1 1 calc R U . . .
H1B_13 H -0.132515 0.483349 0.359638 0.061 Uiso 1 1 calc R U . . .
C11_13 C -0.22555(6) 0.42979(3) 0.42582(10) 0.0496(3) Uani 1 1 d G . . . .
C12_13 C -0.28741(7) 0.43214(4) 0.48144(11) 0.0662(5) Uani 1 1 d G . . . .
H12_13 H -0.290097 0.442522 0.547899 0.079 Uiso 1 1 calc R U . . .
C13_13 C -0.34525(6) 0.41895(5) 0.43773(17) 0.0903(10) Uani 1 1 d G . . . .
H13_13 H -0.386637 0.420518 0.474950 0.108 Uiso 1 1 calc R U . . .
C14_13 C -0.34124(8) 0.40343(5) 0.33840(18) 0.1026(12) Uani 1 1 d G . . . .
H14_13 H -0.379937 0.394607 0.309163 0.123 Uiso 1 1 calc R U . . .
C15_13 C -0.27938(10) 0.40109(4) 0.28278(13) 0.0910(10) Uani 1 1 d G . . . .
H15_13 H -0.276695 0.390700 0.216322 0.109 Uiso 1 1 calc R U . . .
C16_13 C -0.22154(7) 0.41427(3) 0.32649(11) 0.0658(5) Uani 1 1 d G . . . .
H16_13 H -0.180154 0.412704 0.289269 0.079 Uiso 1 1 calc R U . . .
C17_13 C -0.17177(7) 0.47294(2) 0.58273(9) 0.0468(3) Uani 1 1 d G . . . .
C18_13 C -0.14160(7) 0.47321(3) 0.68765(10) 0.0587(4) Uani 1 1 d G . . . .
H18_13 H -0.111389 0.458531 0.707755 0.070 Uiso 1 1 calc R U . . .
C19_13 C -0.15657(9) 0.49541(4) 0.76250(9) 0.0758(7) Uani 1 1 d G . . . .
H19_13 H -0.136385 0.495587 0.832694 0.091 Uiso 1 1 calc R U . . .
C20_13 C -0.20172(9) 0.51734(3) 0.73245(12) 0.0749(6) Uani 1 1 d G . . . .
H20_13 H -0.211741 0.532197 0.782531 0.090 Uiso 1 1 calc R U . . .
C21_13 C -0.23189(9) 0.51708(3) 0.62754(13) 0.0746(6) Uani 1 1 d G . . . .
H21_13 H -0.262102 0.531751 0.607428 0.089 Uiso 1 1 calc R U . . .
C22_13 C -0.21692(8) 0.49487(3) 0.55268(9) 0.0638(5) Uani 1 1 d G . . . .
H22_13 H -0.237108 0.494696 0.482487 0.077 Uiso 1 1 calc R U . . .
C6_13 C 0.01252(10) 0.44487(4) 0.36220(15) 0.0535(4) Uani 1 1 d . . . . .
H6A_13 H 0.058853 0.451555 0.350919 0.064 Uiso 1 1 calc R U . . .
H6B_13 H -0.002696 0.435996 0.293113 0.064 Uiso 1 1 calc R U . . .
C23_13 C 0.04022(8) 0.38448(3) 0.40111(12) 0.0570(4) Uani 1 1 d G . . . .
C24_13 C 0.00530(8) 0.37638(4) 0.30513(13) 0.0718(6) Uani 1 1 d G . . . .
H24_13 H -0.029316 0.388155 0.277469 0.086 Uiso 1 1 calc R U . . .
C25_13 C 0.02211(11) 0.35069(4) 0.25048(16) 0.1009(11) Uani 1 1 d G . . . .
H25_13 H -0.001254 0.345269 0.186259 0.121 Uiso 1 1 calc R U . . .
C26_13 C 0.07385(13) 0.33309(3) 0.2918(2) 0.1112(14) Uani 1 1 d G . . . .
H26_13 H 0.085096 0.315894 0.255257 0.133 Uiso 1 1 calc R U . . .
C27_13 C 0.10877(11) 0.34118(4) 0.3878(2) 0.1083(13) Uani 1 1 d G . . . .
H27_13 H 0.143383 0.329406 0.415463 0.130 Uiso 1 1 calc R U . . .
C28_13 C 0.09196(9) 0.36688(4) 0.44245(14) 0.0807(8) Uani 1 1 d G . . . .
H28_13 H 0.115322 0.372293 0.506673 0.097 Uiso 1 1 calc R U . . .
C29_13 C 0.07930(6) 0.42918(3) 0.56651(10) 0.0527(4) Uani 1 1 d G . . . .
C30_13 C 0.14713(6) 0.42949(4) 0.53346(11) 0.0759(7) Uani 1 1 d G . . . .
H30_13 H 0.159297 0.422484 0.463429 0.091 Uiso 1 1 calc R U . . .
C31_13 C 0.19678(5) 0.44025(5) 0.60507(14) 0.0860(9) Uani 1 1 d G . . . .
H31_13 H 0.242159 0.440455 0.582947 0.103 Uiso 1 1 calc R U . . .
C32_13 C 0.17860(7) 0.45072(5) 0.70973(13) 0.0857(8) Uani 1 1 d G . . . .
H32_13 H 0.211812 0.457921 0.757642 0.103 Uiso 1 1 calc R U . . .
C33_13 C 0.11077(8) 0.45042(4) 0.74279(11) 0.0801(7) Uani 1 1 d G . . . .
H33_13 H 0.098604 0.457417 0.812819 0.096 Uiso 1 1 calc R U . . .
C34_13 C 0.06112(5) 0.43965(4) 0.67118(11) 0.0610(4) Uani 1 1 d G . . . .
H34_13 H 0.015741 0.439447 0.693302 0.073 Uiso 1 1 calc R U . . .
C4_12 C -0.21929(11) 0.35732(5) 0.5166(2) 0.0666(5) Uani 1 1 d . . . . .
H4_12 H -0.262574 0.365367 0.522590 0.080 Uiso 1 1 calc R U . . .
C5_12 C -0.20494(18) 0.33610(7) 0.4370(2) 0.0807(7) Uani 1 1 d . . . . .
H5_12 H -0.239414 0.329842 0.389517 0.097 Uiso 1 1 calc R U . . .
C6_12 C -0.1417(2) 0.32431(6) 0.4270(3) 0.0844(8) Uani 1 1 d . . . . .
H6_12 H -0.134187 0.310034 0.373405 0.101 Uiso 1 1 calc R U . . .
C9_12 C -0.16700(9) 0.36603(4) 0.58651(16) 0.0509(3) Uani 1 1 d . . . . .
C3_12 C -0.16413(12) 0.38797(5) 0.67406(18) 0.0617(5) Uani 1 1 d . . . . .
H3_12 H -0.198613 0.400927 0.692997 0.074 Uiso 1 1 calc R U . . .
C8_12 C -0.10076(10) 0.35397(4) 0.57611(17) 0.0525(3) Uani 1 1 d . . . . .
C7_12 C -0.08805(13) 0.33296(5) 0.4944(2) 0.0694(6) Uani 1 1 d . . . . .
H7_12 H -0.044847 0.325011 0.485518 0.083 Uiso 1 1 calc R U . . .
C1_12 C -0.05733(12) 0.36855(5) 0.65715(18) 0.0614(5) Uani 1 1 d . . . . .
H1_12 H -0.010320 0.366700 0.663185 0.074 Uiso 1 1 calc R U . . .
C2_12 C -0.09962(15) 0.38599(5) 0.72484(17) 0.0690(6) Uani 1 1 d . . . . .
H2_12 H -0.087026 0.394713 0.791746 0.083 Uiso 1 1 calc R U . . .
S_15 S -0.08024(3) 0.42500(2) 1.02578(5) 0.07066(15) Uani 1 1 d D . . . .
F1_15 F 0.01144(13) 0.46172(6) 1.0892(2) 0.1291(9) Uani 1 1 d D . . . .
F2_15 F -0.08567(15) 0.48044(6) 1.0626(3) 0.1445(12) Uani 1 1 d D . . . .
F3_15 F -0.02441(15) 0.46878(7) 0.9247(2) 0.1375(10) Uani 1 1 d D . . . .
O1_15 O -0.02806(15) 0.40696(7) 0.9798(3) 0.1278(12) Uani 1 1 d D . . . .
O2_15 O -0.13725(13) 0.42854(8) 0.9528(2) 0.1190(10) Uani 1 1 d D . . . .
O3_15 O -0.09540(18) 0.42057(7) 1.13969(19) 0.1200(11) Uani 1 1 d D . . . .
C_15 C -0.04277(15) 0.46023(8) 1.0258(2) 0.0859(8) Uani 1 1 d D . . . .
Pd_21 Pd -0.34169(2) 0.250000 -0.16634(2) 0.05233(6) Uani 1 2 d S T P . .
P1_23 P -0.27496(3) 0.28693(2) -0.22889(5) 0.05289(10) Uani 1 1 d . . . . .
C0_23 C -0.17501(17) 0.250000 -0.3196(4) 0.0719(9) Uani 1 2 d S T P . .
H0A_23 H -0.158114 0.250000 -0.240523 0.086 Uiso 1 2 d R U P . .
H0B_23 H -0.134854 0.250000 -0.370533 0.086 Uiso 1 2 d R U P . .
C1_23 C -0.21502(12) 0.27790(5) -0.3394(2) 0.0672(5) Uani 1 1 d . . . . .
H1A_23 H -0.239864 0.276062 -0.408976 0.081 Uiso 1 1 calc R U . . .
H1B_23 H -0.183134 0.293874 -0.347701 0.081 Uiso 1 1 calc R U . . .
C11_23 C -0.32622(8) 0.31601(3) -0.28916(13) 0.0584(4) Uani 1 1 d G . . . .
C12_23 C -0.33331(9) 0.34295(3) -0.23770(13) 0.0758(6) Uani 1 1 d G . . . .
H12_23 H -0.310154 0.346852 -0.171683 0.091 Uiso 1 1 calc R U . . .
C13_23 C -0.37501(11) 0.36406(3) -0.28491(18) 0.0910(9) Uani 1 1 d G U . . .
H13_23 H -0.379752 0.382089 -0.250481 0.109 Uiso 1 1 calc R U . . .
C14_23 C -0.40962(10) 0.35824(4) -0.38358(19) 0.1003(11) Uani 1 1 d G U . . .
H14_23 H -0.437519 0.372363 -0.415169 0.120 Uiso 1 1 calc R U . . .
C15_23 C -0.40253(10) 0.33130(5) -0.43504(15) 0.0996(12) Uani 1 1 d G . . . .
H15_23 H -0.425689 0.327401 -0.501061 0.120 Uiso 1 1 calc R U . . .
C16_23 C -0.36083(10) 0.31019(4) -0.38783(14) 0.0777(6) Uani 1 1 d G . . . .
H16_23 H -0.356092 0.292163 -0.422265 0.093 Uiso 1 1 calc R U . . .
C17_23 C -0.22498(9) 0.30397(4) -0.11850(13) 0.0643(5) Uani 1 1 d G . . . .
C18_23 C -0.24153(10) 0.29837(5) -0.00779(15) 0.0849(8) Uani 1 1 d G . . . .
H18_23 H -0.274483 0.284544 0.009349 0.102 Uiso 1 1 calc R U . . .
C19_23 C -0.20884(14) 0.31345(7) 0.07731(12) 0.1180(15) Uani 1 1 d G . . . .
H19_23 H -0.219910 0.309699 0.151381 0.142 Uiso 1 1 calc R U . . .
C20_23 C -0.15959(15) 0.33412(6) 0.05170(17) 0.1235(17) Uani 1 1 d G . . . .
H20_23 H -0.137713 0.344199 0.108634 0.148 Uiso 1 1 calc R U . . .
C21_23 C -0.14304(14) 0.33971(6) -0.0590(2) 0.1245(18) Uani 1 1 d G . . . .
H21_23 H -0.110087 0.353543 -0.076145 0.149 Uiso 1 1 calc R U . . .
C22_23 C -0.17573(12) 0.32464(5) -0.14411(14) 0.0999(11) Uani 1 1 d G . . . .
H22_23 H -0.164659 0.328388 -0.218178 0.120 Uiso 1 1 calc R U . . .
C7_22 C -0.49843(16) 0.28028(8) -0.2676(4) 0.1003(11) Uani 1 1 d . . . . .
H7_22 H -0.498915 0.300512 -0.268110 0.120 Uiso 1 1 calc R U . . .
C6_22 C -0.52896(18) 0.26540(12) -0.3506(4) 0.1221(16) Uani 1 1 d . . . . .
H6_22 H -0.550552 0.274913 -0.412860 0.147 Uiso 1 1 d R U . . .
C8_22 C -0.46600(12) 0.26545(5) -0.1806(3) 0.0741(6) Uani 1 1 d . . . . .
C1_22 C -0.42734(15) 0.27488(7) -0.0854(3) 0.0824(8) Uani 1 1 d . . . . .
H1_22 H -0.414901 0.293951 -0.069275 0.099 Uiso 1 1 calc R U . . .
C2_22 C -0.4115(2) 0.250000 -0.0205(4) 0.0922(13) Uani 1 2 d S T P . .
H2_22 H -0.393115 0.250000 0.054089 0.111 Uiso 1 2 d R U P . .
S_25 S -0.33572(11) 0.25619(12) -0.6716(2) 0.1288(17) Uani 0.5 1 d D . P A -1
F1_25 F -0.2158(5) 0.2641(2) -0.6395(11) 0.248(6) Uani 0.5 1 d D . P A -1
F2_25 F -0.2460(8) 0.21830(16) -0.6792(14) 0.284(9) Uani 0.5 1 d D . P A -1
F3_25 F -0.2323(4) 0.2499(3) -0.7994(6) 0.234(4) Uani 0.5 1 d D . P A -1
O1_25 O -0.3304(8) 0.28607(15) -0.6917(13) 0.359(14) Uani 0.5 1 d D . P A -1
O2_25 O -0.3732(6) 0.2380(2) -0.7457(11) 0.275(9) Uani 0.5 1 d D . P A -1
O3_25 O -0.3444(7) 0.2501(4) -0.5564(6) 0.323(10) Uani 0.5 1 d D . P A -1
C_25 C -0.2520(4) 0.24581(18) -0.6981(7) 0.141(4) Uani 0.5 1 d D . P A -1
Cl2_91 Cl -0.06182(13) 0.21928(3) 0.16248(19) 0.1850(8) Uani 1 1 d D . . . .
Cl1_91 Cl -0.05161(17) 0.250000 0.3673(3) 0.1972(13) Uani 1 2 d DS T P . .
C1_91 C -0.0300(4) 0.250000 0.2263(5) 0.152(3) Uani 1 2 d DS T P . .
H1_91 H 0.020586 0.250000 0.219602 0.183 Uiso 1 2 d R U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pd_11 0.04323(6) 0.04042(6) 0.03482(6) 0.00266(3) 0.00122(3) -0.00414(3)
P1_13 0.04722(18) 0.03898(15) 0.03639(15) -0.00105(12) -0.00094(13)
-0.00103(13)
P2_13 0.04263(17) 0.04881(19) 0.04198(18) 0.00263(14) 0.00174(14) -0.00689(14)
C0_13 0.0695(10) 0.0447(7) 0.0501(8) 0.0049(6) -0.0002(7) -0.0157(7)
C1_13 0.0644(9) 0.0472(7) 0.0415(7) 0.0062(6) 0.0007(7) 0.0010(7)
C11_13 0.0539(8) 0.0466(7) 0.0485(7) 0.0038(6) -0.0124(6) -0.0030(6)
C12_13 0.0543(10) 0.0710(12) 0.0733(13) 0.0108(10) -0.0040(9) -0.0043(9)
C13_13 0.0566(12) 0.093(2) 0.121(3) 0.0282(18) -0.0200(13) -0.0140(13)
C14_13 0.089(2) 0.094(2) 0.125(3) 0.0170(19) -0.058(2) -0.0305(16)
C15_13 0.113(2) 0.0744(14) 0.0861(18) -0.0049(13) -0.0490(17) -0.0198(15)
C16_13 0.0787(14) 0.0603(10) 0.0585(10) -0.0087(8) -0.0197(10) -0.0040(10)
C17_13 0.0525(8) 0.0432(6) 0.0447(7) -0.0045(5) 0.0038(6) -0.0002(6)
C18_13 0.0609(10) 0.0665(11) 0.0487(8) -0.0154(8) -0.0026(7) 0.0069(8)
C19_13 0.0859(16) 0.0828(15) 0.0586(11) -0.0289(11) -0.0024(11) 0.0090(12)
C20_13 0.0930(16) 0.0613(11) 0.0705(13) -0.0198(10) 0.0234(12) 0.0038(11)
C21_13 0.0946(17) 0.0530(10) 0.0761(14) -0.0001(9) 0.0194(13) 0.0199(11)
C22_13 0.0817(14) 0.0527(9) 0.0571(10) 0.0024(7) 0.0025(9) 0.0154(9)
C6_13 0.0532(8) 0.0618(9) 0.0454(7) 0.0091(7) 0.0052(6) -0.0101(7)
C23_13 0.0539(9) 0.0564(9) 0.0608(10) 0.0022(8) 0.0161(8) -0.0040(7)
C24_13 0.0723(13) 0.0712(13) 0.0718(13) -0.0181(11) 0.0142(11) -0.0108(10)
C25_13 0.107(2) 0.0896(19) 0.106(2) -0.0430(18) 0.037(2) -0.0224(17)
C26_13 0.125(3) 0.0768(18) 0.132(3) -0.018(2) 0.063(3) 0.0002(19)
C27_13 0.107(2) 0.0768(18) 0.141(3) 0.017(2) 0.045(3) 0.0268(18)
C28_13 0.0778(16) 0.0739(15) 0.090(2) 0.0145(13) 0.0196(13) 0.0139(12)
C29_13 0.0447(7) 0.0592(10) 0.0542(9) 0.0062(7) -0.0049(6) -0.0093(7)
C30_13 0.0489(9) 0.115(2) 0.0633(11) 0.0137(13) 0.0006(8) -0.0228(11)
C31_13 0.0497(10) 0.125(2) 0.0835(16) 0.0262(16) -0.0106(10) -0.0276(13)
C32_13 0.0692(13) 0.106(2) 0.0813(16) 0.0164(15) -0.0304(13) -0.0303(14)
C33_13 0.0776(15) 0.0919(17) 0.0709(14) -0.0108(13) -0.0223(12) -0.0101(13)
C34_13 0.0537(9) 0.0706(12) 0.0587(10) -0.0077(8) -0.0089(8) -0.0017(8)
C4_12 0.0555(10) 0.0580(10) 0.0862(15) 0.0083(10) -0.0019(10) -0.0125(8)
C5_12 0.0917(19) 0.0727(15) 0.0776(16) -0.0040(11) -0.0140(13) -0.0240(14)
C6_12 0.115(2) 0.0573(12) 0.0811(17) -0.0167(11) 0.0155(15) -0.0149(14)
C9_12 0.0526(8) 0.0465(7) 0.0535(8) 0.0065(6) 0.0103(7) -0.0061(6)
C3_12 0.0741(12) 0.0525(9) 0.0584(10) 0.0021(7) 0.0266(9) -0.0082(8)
C8_12 0.0559(8) 0.0441(7) 0.0575(9) 0.0082(6) 0.0064(7) -0.0013(6)
C7_12 0.0728(13) 0.0512(9) 0.0842(16) -0.0024(10) 0.0181(11) 0.0018(8)
C1_12 0.0681(11) 0.0553(9) 0.0608(10) 0.0170(8) -0.0124(9) -0.0052(8)
C2_12 0.1044(17) 0.0632(11) 0.0394(8) 0.0093(7) 0.0007(9) -0.0207(11)
S_15 0.0682(3) 0.0918(4) 0.0520(3) -0.0159(3) -0.0037(2) 0.0093(3)
F1_15 0.1162(17) 0.142(2) 0.1289(18) 0.0185(16) -0.0443(15) -0.0358(16)
F2_15 0.147(3) 0.1002(18) 0.186(3) -0.0203(17) 0.0361(19) 0.0199(16)
F3_15 0.144(2) 0.172(3) 0.0966(15) 0.0447(16) 0.0076(14) -0.031(2)
O1_15 0.1060(19) 0.142(2) 0.135(2) -0.0614(19) -0.0106(18) 0.0495(18)
O2_15 0.0865(16) 0.153(3) 0.118(2) -0.0240(18) -0.0388(14) 0.0090(17)
O3_15 0.188(3) 0.1079(19) 0.0644(12) -0.0043(13) 0.0138(15) -0.0413(19)
C_15 0.0824(17) 0.103(2) 0.0720(15) 0.0089(15) 0.0005(13) 0.0085(16)
Pd_21 0.05119(10) 0.04215(8) 0.06365(12) 0.000 0.01330(8) 0.000
P1_23 0.0531(2) 0.04157(18) 0.0641(3) 0.00520(17) 0.00572(19) -0.00047(15)
C0_23 0.0524(14) 0.0644(16) 0.099(3) 0.000 0.0171(15) 0.000
C1_23 0.0627(11) 0.0586(10) 0.0804(14) 0.0092(9) 0.0213(10) -0.0013(9)
C11_23 0.0600(10) 0.0520(8) 0.0630(10) 0.0089(8) 0.0050(8) 0.0038(7)
C12_23 0.0915(17) 0.0591(11) 0.0769(15) 0.0044(10) 0.0119(13) 0.0188(11)
C13_23 0.0885(17) 0.0724(14) 0.112(2) 0.0201(15) 0.0232(16) 0.0292(13)
C14_23 0.0764(16) 0.097(2) 0.128(3) 0.0529(19) 0.0205(16) 0.0283(14)
C15_23 0.0785(18) 0.125(3) 0.096(2) 0.041(2) -0.0181(15) -0.0015(19)
C16_23 0.0741(14) 0.0788(15) 0.0801(16) 0.0127(12) -0.0094(12) -0.0024(12)
C17_23 0.0655(11) 0.0529(9) 0.0746(13) 0.0125(9) -0.0079(10) -0.0063(8)
C18_23 0.0850(17) 0.0950(19) 0.0746(15) 0.0165(14) -0.0131(13) -0.0224(15)
C19_23 0.121(3) 0.150(4) 0.083(2) 0.010(2) -0.030(2) -0.043(3)
C20_23 0.144(4) 0.118(3) 0.109(3) 0.018(2) -0.057(3) -0.048(3)
C21_23 0.154(4) 0.114(3) 0.106(3) 0.033(2) -0.044(2) -0.075(3)
C22_23 0.117(2) 0.0880(19) 0.095(2) 0.0270(16) -0.0230(19) -0.0497(19)
C7_22 0.0680(15) 0.0896(19) 0.143(3) 0.024(2) 0.0184(19) 0.0114(14)
C6_22 0.0667(16) 0.182(5) 0.117(3) 0.033(3) 0.0016(18) 0.002(2)
C8_22 0.0538(10) 0.0636(11) 0.1050(19) 0.0014(12) 0.0238(11) 0.0041(9)
C1_22 0.0675(13) 0.0777(16) 0.102(2) -0.0236(15) 0.0230(14) 0.0049(12)
C2_22 0.082(3) 0.111(3) 0.084(3) 0.000 0.035(2) 0.000
S_25 0.0923(11) 0.150(5) 0.1440(17) 0.0021(18) -0.0283(11) 0.0059(15)
F1_25 0.172(7) 0.232(14) 0.338(14) -0.079(11) -0.083(8) -0.064(8)
F2_25 0.318(18) 0.103(6) 0.43(2) 0.002(9) 0.090(16) 0.063(8)
F3_25 0.234(7) 0.266(10) 0.202(7) 0.129(10) 0.068(6) -0.017(13)
O1_25 0.54(3) 0.158(10) 0.38(2) -0.042(12) -0.18(2) 0.217(16)
O2_25 0.213(10) 0.26(2) 0.352(16) 0.019(13) -0.151(11) -0.065(11)
O3_25 0.50(2) 0.256(12) 0.211(10) -0.054(14) 0.164(13) -0.236(18)
C_25 0.173(9) 0.116(9) 0.135(7) -0.002(8) -0.017(6) 0.035(9)
Cl2_91 0.240(2) 0.0915(7) 0.2233(19) -0.0100(9) 0.0269(17) -0.0121(10)
Cl1_91 0.196(3) 0.201(3) 0.195(3) 0.000 -0.099(2) 0.000
C1_91 0.099(4) 0.126(5) 0.233(10) 0.000 -0.037(6) 0.000

_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
Pd_11 C2_12 2.2378(19) . ?
Pd_11 C1_12 2.2413(19) . ?
Pd_11 C3_12 2.2479(18) . ?
Pd_11 P2_13 2.2532(5) . ?
Pd_11 P1_13 2.2568(5) . ?
Pd_11 C8_12 2.5218(19) . ?
Pd_11 C9_12 2.5249(17) . ?
P1_13 C11_13 1.8138(11) . ?
P1_13 C17_13 1.8176 . ?
P1_13 C1_13 1.8285(17) . ?
P2_13 C23_13 1.8137(13) . ?
P2_13 C29_13 1.8213 . ?
P2_13 C6_13 1.8244(18) . ?
C0_13 C1_13 1.533(3) . ?
C0_13 C6_13 1.534(3) . ?
C0_13 H0A_13 0.9700 . ?
C0_13 H0B_13 0.9700 . ?
C1_13 H1A_13 0.9700 . ?
C1_13 H1B_13 0.9700 . ?
C11_13 C12_13 1.3900 . ?
C11_13 C16_13 1.3900 . ?
C12_13 C13_13 1.3900 . ?
C12_13 H12_13 0.9300 . ?
C13_13 C14_13 1.3900 . ?
C13_13 H13_13 0.9300 . ?
C14_13 C15_13 1.3900 . ?
C14_13 H14_13 0.9300 . ?
C15_13 C16_13 1.3900 . ?
C15_13 H15_13 0.9300 . ?
C16_13 H16_13 0.9300 . ?
C17_13 C18_13 1.3900 . ?
C17_13 C22_13 1.3900 . ?
C18_13 C19_13 1.3900 . ?
C18_13 H18_13 0.9300 . ?
C19_13 C20_13 1.3900 . ?
C19_13 H19_13 0.9300 . ?
C20_13 C21_13 1.3900 . ?
C20_13 H20_13 0.9300 . ?
C21_13 C22_13 1.3900 . ?
C21_13 H21_13 0.9300 . ?
C22_13 H22_13 0.9300 . ?
C6_13 H6A_13 0.9700 . ?
C6_13 H6B_13 0.9700 . ?
C23_13 C24_13 1.3900 . ?
C23_13 C28_13 1.3900 . ?
C24_13 C25_13 1.3900 . ?
C24_13 H24_13 0.9300 . ?
C25_13 C26_13 1.3900 . ?
C25_13 H25_13 0.9300 . ?
C26_13 C27_13 1.3900 . ?
C26_13 H26_13 0.9300 . ?
C27_13 C28_13 1.3900 . ?
C27_13 H27_13 0.9300 . ?
C28_13 H28_13 0.9300 . ?
C29_13 C30_13 1.3900 . ?
C29_13 C34_13 1.3900 . ?
C30_13 C31_13 1.3900 . ?
C30_13 H30_13 0.9300 . ?
C31_13 C32_13 1.3900 . ?
C31_13 H31_13 0.9300 . ?
C32_13 C33_13 1.3900 . ?
C32_13 H32_13 0.9300 . ?
C33_13 C34_13 1.3900 . ?
C33_13 H33_13 0.9300 . ?
C34_13 H34_13 0.9300 . ?
C4_12 C9_12 1.385(3) . ?
C4_12 C5_12 1.393(4) . ?
C4_12 H4_12 0.9300 . ?
C5_12 C6_12 1.361(5) . ?
C5_12 H5_12 0.9300 . ?
C6_12 C7_12 1.385(4) . ?
C6_12 H6_12 0.9300 . ?
C9_12 C8_12 1.419(3) . ?
C9_12 C3_12 1.456(3) . ?
C3_12 C2_12 1.409(4) . ?
C3_12 H3_12 0.9300 . ?
C8_12 C7_12 1.398(3) . ?
C8_12 C1_12 1.456(3) . ?
C7_12 H7_12 0.9300 . ?
C1_12 C2_12 1.411(4) . ?
C1_12 H1_12 0.9300 . ?
C2_12 H2_12 0.9300 . ?
S_15 O3_15 1.412(2) . ?
S_15 O1_15 1.429(2) . ?
S_15 O2_15 1.430(2) . ?
S_15 C_15 1.778(4) . ?
F1_15 C_15 1.310(3) . ?
F2_15 C_15 1.329(4) . ?
F3_15 C_15 1.324(3) . ?
Pd_21 C2_22 2.222(4) . ?
Pd_21 C1_22 2.254(2) 8_565 ?
Pd_21 C1_22 2.254(2) . ?
Pd_21 P1_23 2.2713(6) 8_565 ?
Pd_21 P1_23 2.2715(6) . ?
Pd_21 C8_22 2.549(2) 8_565 ?
Pd_21 C8_22 2.549(2) . ?
P1_23 C1_23 1.820(2) . ?
P1_23 C11_23 1.8226(12) . ?
P1_23 C17_23 1.8240(15) . ?
C0_23 C1_23 1.522(3) 8_565 ?
C0_23 C1_23 1.522(3) . ?
C0_23 H0A_23 1.0045 . ?
C0_23 H0B_23 0.9972 . ?
C1_23 H1A_23 0.9700 . ?
C1_23 H1B_23 0.9700 . ?
C11_23 C12_23 1.3900 . ?
C11_23 C16_23 1.3900 . ?
C12_23 C13_23 1.3900 . ?
C12_23 H12_23 0.9300 . ?
C13_23 C14_23 1.3900 . ?
C13_23 H13_23 0.9300 . ?
C14_23 C15_23 1.3900 . ?
C14_23 H14_23 0.9300 . ?
C15_23 C16_23 1.3900 . ?
C15_23 H15_23 0.9300 . ?
C16_23 H16_23 0.9300 . ?
C17_23 C18_23 1.3900 . ?
C17_23 C22_23 1.3900 . ?
C18_23 C19_23 1.3900 . ?
C18_23 H18_23 0.9300 . ?
C19_23 C20_23 1.3900 . ?
C19_23 H19_23 0.9300 . ?
C20_23 C21_23 1.3900 . ?
C20_23 H20_23 0.9300 . ?
C21_23 C22_23 1.3900 . ?
C21_23 H21_23 0.9300 . ?
C22_23 H22_23 0.9300 . ?
C7_22 C6_22 1.348(6) . ?
C7_22 C8_22 1.399(5) . ?
C7_22 H7_22 0.9300 . ?
C6_22 C6_22 1.416(11) 8_565 ?
C6_22 H6_22 0.9634 . ?
C8_22 C8_22 1.420(5) 8_565 ?
C8_22 C1_22 1.437(5) . ?
C1_22 C2_22 1.418(5) . ?
C1_22 H1_22 0.9300 . ?
C2_22 H2_22 0.9639 . ?
S_25 O1_25 1.398(7) . ?
S_25 O3_25 1.419(6) . ?
S_25 O2_25 1.425(6) . ?
S_25 C_25 1.741(8) . ?
F1_25 C_25 1.306(6) . ?
F2_25 C_25 1.290(7) . ?
F3_25 C_25 1.288(6) . ?
Cl2_91 C1_91 1.723(4) . ?
Cl1_91 C1_91 1.742(5) . ?
C1_91 H1_91 0.9975 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_12 Pd_11 C1_12 36.72(10) . . ?
C2_12 Pd_11 C3_12 36.60(10) . . ?
C1_12 Pd_11 C3_12 61.31(9) . . ?
C2_12 Pd_11 P2_13 126.69(8) . . ?
C1_12 Pd_11 P2_13 99.85(7) . . ?
C3_12 Pd_11 P2_13 161.11(7) . . ?
C2_12 Pd_11 P1_13 129.72(8) . . ?
C1_12 Pd_11 P1_13 162.40(6) . . ?
C3_12 Pd_11 P1_13 101.29(7) . . ?
P2_13 Pd_11 P1_13 97.595(19) . . ?
C2_12 Pd_11 C8_12 57.73(8) . . ?
C1_12 Pd_11 C8_12 34.97(7) . . ?
C3_12 Pd_11 C8_12 57.78(7) . . ?
P2_13 Pd_11 C8_12 108.12(5) . . ?
P1_13 Pd_11 C8_12 135.01(5) . . ?
C2_12 Pd_11 C9_12 57.68(8) . . ?
C1_12 Pd_11 C9_12 57.82(7) . . ?
C3_12 Pd_11 C9_12 34.92(7) . . ?
P2_13 Pd_11 C9_12 137.60(4) . . ?
P1_13 Pd_11 C9_12 106.82(5) . . ?
C8_12 Pd_11 C9_12 32.67(6) . . ?
C11_13 P1_13 C17_13 107.56(6) . . ?
C11_13 P1_13 C1_13 105.07(8) . . ?
C17_13 P1_13 C1_13 103.81(7) . . ?
C11_13 P1_13 Pd_11 108.77(5) . . ?
C17_13 P1_13 Pd_11 113.56(4) . . ?
C1_13 P1_13 Pd_11 117.36(6) . . ?
C23_13 P2_13 C29_13 108.83(7) . . ?
C23_13 P2_13 C6_13 103.96(9) . . ?
C29_13 P2_13 C6_13 103.84(8) . . ?
C23_13 P2_13 Pd_11 109.19(5) . . ?
C29_13 P2_13 Pd_11 112.55(5) . . ?
C6_13 P2_13 Pd_11 117.84(6) . . ?
C1_13 C0_13 C6_13 112.84(15) . . ?
C1_13 C0_13 H0A_13 109.0 . . ?
C6_13 C0_13 H0A_13 109.0 . . ?
C1_13 C0_13 H0B_13 109.0 . . ?
C6_13 C0_13 H0B_13 109.0 . . ?
H0A_13 C0_13 H0B_13 107.8 . . ?
C0_13 C1_13 P1_13 113.22(12) . . ?
C0_13 C1_13 H1A_13 108.9 . . ?
P1_13 C1_13 H1A_13 108.9 . . ?
C0_13 C1_13 H1B_13 108.9 . . ?
P1_13 C1_13 H1B_13 108.9 . . ?
H1A_13 C1_13 H1B_13 107.7 . . ?
C12_13 C11_13 C16_13 120.0 . . ?
C12_13 C11_13 P1_13 121.57(8) . . ?
C16_13 C11_13 P1_13 118.33(8) . . ?
C13_13 C12_13 C11_13 120.0 . . ?
C13_13 C12_13 H12_13 120.0 . . ?
C11_13 C12_13 H12_13 120.0 . . ?
C14_13 C13_13 C12_13 120.0 . . ?
C14_13 C13_13 H13_13 120.0 . . ?
C12_13 C13_13 H13_13 120.0 . . ?
C13_13 C14_13 C15_13 120.0 . . ?
C13_13 C14_13 H14_13 120.0 . . ?
C15_13 C14_13 H14_13 120.0 . . ?
C14_13 C15_13 C16_13 120.0 . . ?
C14_13 C15_13 H15_13 120.0 . . ?
C16_13 C15_13 H15_13 120.0 . . ?
C15_13 C16_13 C11_13 120.0 . . ?
C15_13 C16_13 H16_13 120.0 . . ?
C11_13 C16_13 H16_13 120.0 . . ?
C18_13 C17_13 C22_13 120.0 . . ?
C18_13 C17_13 P1_13 119.12(7) . . ?
C22_13 C17_13 P1_13 120.79(7) . . ?
C17_13 C18_13 C19_13 120.0 . . ?
C17_13 C18_13 H18_13 120.0 . . ?
C19_13 C18_13 H18_13 120.0 . . ?
C20_13 C19_13 C18_13 120.0 . . ?
C20_13 C19_13 H19_13 120.0 . . ?
C18_13 C19_13 H19_13 120.0 . . ?
C19_13 C20_13 C21_13 120.0 . . ?
C19_13 C20_13 H20_13 120.0 . . ?
C21_13 C20_13 H20_13 120.0 . . ?
C22_13 C21_13 C20_13 120.0 . . ?
C22_13 C21_13 H21_13 120.0 . . ?
C20_13 C21_13 H21_13 120.0 . . ?
C21_13 C22_13 C17_13 120.0 . . ?
C21_13 C22_13 H22_13 120.0 . . ?
C17_13 C22_13 H22_13 120.0 . . ?
C0_13 C6_13 P2_13 113.94(12) . . ?
C0_13 C6_13 H6A_13 108.8 . . ?
P2_13 C6_13 H6A_13 108.8 . . ?
C0_13 C6_13 H6B_13 108.8 . . ?
P2_13 C6_13 H6B_13 108.8 . . ?
H6A_13 C6_13 H6B_13 107.7 . . ?
C24_13 C23_13 C28_13 120.0 . . ?
C24_13 C23_13 P2_13 117.38(10) . . ?
C28_13 C23_13 P2_13 122.54(10) . . ?
C25_13 C24_13 C23_13 120.0 . . ?
C25_13 C24_13 H24_13 120.0 . . ?
C23_13 C24_13 H24_13 120.0 . . ?
C24_13 C25_13 C26_13 120.0 . . ?
C24_13 C25_13 H25_13 120.0 . . ?
C26_13 C25_13 H25_13 120.0 . . ?
C27_13 C26_13 C25_13 120.0 . . ?
C27_13 C26_13 H26_13 120.0 . . ?
C25_13 C26_13 H26_13 120.0 . . ?
C26_13 C27_13 C28_13 120.0 . . ?
C26_13 C27_13 H27_13 120.0 . . ?
C28_13 C27_13 H27_13 120.0 . . ?
C27_13 C28_13 C23_13 120.0 . . ?
C27_13 C28_13 H28_13 120.0 . . ?
C23_13 C28_13 H28_13 120.0 . . ?
C30_13 C29_13 C34_13 120.0 . . ?
C30_13 C29_13 P2_13 121.14(7) . . ?
C34_13 C29_13 P2_13 118.76(8) . . ?
C29_13 C30_13 C31_13 120.0 . . ?
C29_13 C30_13 H30_13 120.0 . . ?
C31_13 C30_13 H30_13 120.0 . . ?
C32_13 C31_13 C30_13 120.0 . . ?
C32_13 C31_13 H31_13 120.0 . . ?
C30_13 C31_13 H31_13 120.0 . . ?
C31_13 C32_13 C33_13 120.0 . . ?
C31_13 C32_13 H32_13 120.0 . . ?
C33_13 C32_13 H32_13 120.0 . . ?
C34_13 C33_13 C32_13 120.0 . . ?
C34_13 C33_13 H33_13 120.0 . . ?
C32_13 C33_13 H33_13 120.0 . . ?
C33_13 C34_13 C29_13 120.0 . . ?
C33_13 C34_13 H34_13 120.0 . . ?
C29_13 C34_13 H34_13 120.0 . . ?
C9_12 C4_12 C5_12 117.8(2) . . ?
C9_12 C4_12 H4_12 121.1 . . ?
C5_12 C4_12 H4_12 121.1 . . ?
C6_12 C5_12 C4_12 121.6(3) . . ?
C6_12 C5_12 H5_12 119.2 . . ?
C4_12 C5_12 H5_12 119.2 . . ?
C5_12 C6_12 C7_12 121.9(2) . . ?
C5_12 C6_12 H6_12 119.0 . . ?
C7_12 C6_12 H6_12 119.0 . . ?
C4_12 C9_12 C8_12 120.9(2) . . ?
C4_12 C9_12 C3_12 131.7(2) . . ?
C8_12 C9_12 C3_12 107.34(19) . . ?
C4_12 C9_12 Pd_11 127.70(14) . . ?
C8_12 C9_12 Pd_11 73.54(10) . . ?
C3_12 C9_12 Pd_11 62.09(9) . . ?
C2_12 C3_12 C9_12 107.5(2) . . ?
C2_12 C3_12 Pd_11 71.31(11) . . ?
C9_12 C3_12 Pd_11 83.00(10) . . ?
C2_12 C3_12 H3_12 126.2 . . ?
C9_12 C3_12 H3_12 126.2 . . ?
Pd_11 C3_12 H3_12 112.0 . . ?
C7_12 C8_12 C9_12 119.7(2) . . ?
C7_12 C8_12 C1_12 132.9(2) . . ?
C9_12 C8_12 C1_12 107.40(18) . . ?
C7_12 C8_12 Pd_11 127.77(15) . . ?
C9_12 C8_12 Pd_11 73.78(10) . . ?
C1_12 C8_12 Pd_11 61.93(10) . . ?
C6_12 C7_12 C8_12 118.1(2) . . ?
C6_12 C7_12 H7_12 121.0 . . ?
C8_12 C7_12 H7_12 121.0 . . ?
C2_12 C1_12 C8_12 107.4(2) . . ?
C2_12 C1_12 Pd_11 71.50(12) . . ?
C8_12 C1_12 Pd_11 83.10(11) . . ?
C2_12 C1_12 H1_12 126.3 . . ?
C8_12 C1_12 H1_12 126.3 . . ?
Pd_11 C1_12 H1_12 111.7 . . ?
C3_12 C2_12 C1_12 108.54(19) . . ?
C3_12 C2_12 Pd_11 72.09(11) . . ?
C1_12 C2_12 Pd_11 71.78(11) . . ?
C3_12 C2_12 H2_12 125.7 . . ?
C1_12 C2_12 H2_12 125.7 . . ?
Pd_11 C2_12 H2_12 122.1 . . ?
O3_15 S_15 O1_15 116.2(2) . . ?
O3_15 S_15 O2_15 116.3(2) . . ?
O1_15 S_15 O2_15 113.05(18) . . ?
O3_15 S_15 C_15 102.61(15) . . ?
O1_15 S_15 C_15 103.37(18) . . ?
O2_15 S_15 C_15 102.74(18) . . ?
F1_15 C_15 F3_15 107.1(3) . . ?
F1_15 C_15 F2_15 106.6(3) . . ?
F3_15 C_15 F2_15 105.6(3) . . ?
F1_15 C_15 S_15 112.6(2) . . ?
F3_15 C_15 S_15 112.5(2) . . ?
F2_15 C_15 S_15 111.9(2) . . ?
C2_22 Pd_21 C1_22 36.92(12) . 8_565 ?
C2_22 Pd_21 C1_22 36.92(12) . . ?
C1_22 Pd_21 C1_22 60.97(17) 8_565 . ?
C2_22 Pd_21 P1_23 128.01(5) . 8_565 ?
C1_22 Pd_21 P1_23 101.18(9) 8_565 8_565 ?
C1_22 Pd_21 P1_23 162.15(9) . 8_565 ?
C2_22 Pd_21 P1_23 128.01(5) . . ?
C1_22 Pd_21 P1_23 162.15(9) 8_565 . ?
C1_22 Pd_21 P1_23 101.17(9) . . ?
P1_23 Pd_21 P1_23 96.68(3) 8_565 . ?
C2_22 Pd_21 C8_22 57.39(16) . 8_565 ?
C1_22 Pd_21 C8_22 34.12(11) 8_565 8_565 ?
C1_22 Pd_21 C8_22 56.96(10) . 8_565 ?
P1_23 Pd_21 C8_22 108.83(6) 8_565 8_565 ?
P1_23 Pd_21 C8_22 137.64(7) . 8_565 ?
C2_22 Pd_21 C8_22 57.40(16) . . ?
C1_22 Pd_21 C8_22 56.96(10) 8_565 . ?
C1_22 Pd_21 C8_22 34.12(11) . . ?
P1_23 Pd_21 C8_22 137.64(7) 8_565 . ?
P1_23 Pd_21 C8_22 108.83(6) . . ?
C8_22 Pd_21 C8_22 32.35(11) 8_565 . ?
C1_23 P1_23 C11_23 103.67(10) . . ?
C1_23 P1_23 C17_23 106.11(11) . . ?
C11_23 P1_23 C17_23 105.66(8) . . ?
C1_23 P1_23 Pd_21 116.30(8) . . ?
C11_23 P1_23 Pd_21 111.09(6) . . ?
C17_23 P1_23 Pd_21 113.07(6) . . ?
C1_23 C0_23 C1_23 114.8(3) 8_565 . ?
C1_23 C0_23 H0A_23 108.5 8_565 . ?
C1_23 C0_23 H0A_23 108.5 . . ?
C1_23 C0_23 H0B_23 108.3 8_565 . ?
C1_23 C0_23 H0B_23 108.3 . . ?
H0A_23 C0_23 H0B_23 108.4 . . ?
C0_23 C1_23 P1_23 114.4(2) . . ?
C0_23 C1_23 H1A_23 108.7 . . ?
P1_23 C1_23 H1A_23 108.7 . . ?
C0_23 C1_23 H1B_23 108.7 . . ?
P1_23 C1_23 H1B_23 108.7 . . ?
H1A_23 C1_23 H1B_23 107.6 . . ?
C12_23 C11_23 C16_23 120.0 . . ?
C12_23 C11_23 P1_23 122.18(9) . . ?
C16_23 C11_23 P1_23 117.78(9) . . ?
C13_23 C12_23 C11_23 120.0 . . ?
C13_23 C12_23 H12_23 120.0 . . ?
C11_23 C12_23 H12_23 120.0 . . ?
C12_23 C13_23 C14_23 120.0 . . ?
C12_23 C13_23 H13_23 120.0 . . ?
C14_23 C13_23 H13_23 120.0 . . ?
C15_23 C14_23 C13_23 120.0 . . ?
C15_23 C14_23 H14_23 120.0 . . ?
C13_23 C14_23 H14_23 120.0 . . ?
C14_23 C15_23 C16_23 120.0 . . ?
C14_23 C15_23 H15_23 120.0 . . ?
C16_23 C15_23 H15_23 120.0 . . ?
C15_23 C16_23 C11_23 120.0 . . ?
C15_23 C16_23 H16_23 120.0 . . ?
C11_23 C16_23 H16_23 120.0 . . ?
C18_23 C17_23 C22_23 120.0 . . ?
C18_23 C17_23 P1_23 119.14(10) . . ?
C22_23 C17_23 P1_23 120.51(10) . . ?
C17_23 C18_23 C19_23 120.0 . . ?
C17_23 C18_23 H18_23 120.0 . . ?
C19_23 C18_23 H18_23 120.0 . . ?
C20_23 C19_23 C18_23 120.0 . . ?
C20_23 C19_23 H19_23 120.0 . . ?
C18_23 C19_23 H19_23 120.0 . . ?
C19_23 C20_23 C21_23 120.0 . . ?
C19_23 C20_23 H20_23 120.0 . . ?
C21_23 C20_23 H20_23 120.0 . . ?
C20_23 C21_23 C22_23 120.0 . . ?
C20_23 C21_23 H21_23 120.0 . . ?
C22_23 C21_23 H21_23 120.0 . . ?
C21_23 C22_23 C17_23 120.0 . . ?
C21_23 C22_23 H22_23 120.0 . . ?
C17_23 C22_23 H22_23 120.0 . . ?
C6_22 C7_22 C8_22 120.4(4) . . ?
C6_22 C7_22 H7_22 119.8 . . ?
C8_22 C7_22 H7_22 119.8 . . ?
C7_22 C6_22 C6_22 120.5(3) . 8_565 ?
C7_22 C6_22 H6_22 122.5 . . ?
C6_22 C6_22 H6_22 117.0 8_565 . ?
C7_22 C8_22 C8_22 119.1(2) . 8_565 ?
C7_22 C8_22 C1_22 133.2(3) . . ?
C8_22 C8_22 C1_22 107.56(17) 8_565 . ?
C7_22 C8_22 Pd_21 128.44(19) . . ?
C8_22 C8_22 Pd_21 73.83(6) 8_565 . ?
C1_22 C8_22 Pd_21 61.62(13) . . ?
C2_22 C1_22 C8_22 107.9(3) . . ?
C2_22 C1_22 Pd_21 70.32(19) . . ?
C8_22 C1_22 Pd_21 84.26(15) . . ?
C2_22 C1_22 H1_22 126.0 . . ?
C8_22 C1_22 H1_22 126.0 . . ?
Pd_21 C1_22 H1_22 111.8 . . ?
C1_22 C2_22 C1_22 107.5(5) 8_565 . ?
C1_22 C2_22 Pd_21 72.8(2) 8_565 . ?
C1_22 C2_22 Pd_21 72.8(2) . . ?
C1_22 C2_22 H2_22 126.2 8_565 . ?
C1_22 C2_22 H2_22 126.2 . . ?
Pd_21 C2_22 H2_22 119.9 . . ?
O1_25 S_25 O3_25 111.8(9) . . ?
O1_25 S_25 O2_25 120.6(9) . . ?
O3_25 S_25 O2_25 115.4(8) . . ?
O1_25 S_25 C_25 99.6(7) . . ?
O3_25 S_25 C_25 103.7(7) . . ?
O2_25 S_25 C_25 102.3(6) . . ?
F3_25 C_25 F2_25 106.2(11) . . ?
F3_25 C_25 F1_25 104.5(10) . . ?
F2_25 C_25 F1_25 119.1(12) . . ?
F3_25 C_25 S_25 114.6(7) . . ?
F2_25 C_25 S_25 108.9(8) . . ?
F1_25 C_25 S_25 103.9(7) . . ?
Cl2_91 C1_91 Cl2_91 110.1(4) 8_565 . ?
Cl2_91 C1_91 Cl1_91 110.0(3) 8_565 . ?
Cl2_91 C1_91 Cl1_91 110.0(3) . . ?
Cl2_91 C1_91 H1_91 109.0 8_565 . ?
Cl2_91 C1_91 H1_91 109.0 . . ?
Cl1_91 C1_91 H1_91 108.7 . . ?

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
C6_13 C0_13 C1_13 P1_13 78.96(17) . . . . ?
C11_13 P1_13 C1_13 C0_13 -161.63(13) . . . . ?
C17_13 P1_13 C1_13 C0_13 85.55(14) . . . . ?
Pd_11 P1_13 C1_13 C0_13 -40.65(15) . . . . ?
C17_13 P1_13 C11_13 C12_13 -22.03(11) . . . . ?
C1_13 P1_13 C11_13 C12_13 -132.18(10) . . . . ?
Pd_11 P1_13 C11_13 C12_13 101.36(9) . . . . ?
C17_13 P1_13 C11_13 C16_13 161.55(9) . . . . ?
C1_13 P1_13 C11_13 C16_13 51.40(11) . . . . ?
Pd_11 P1_13 C11_13 C16_13 -75.06(9) . . . . ?
C16_13 C11_13 C12_13 C13_13 0.0 . . . . ?
P1_13 C11_13 C12_13 C13_13 -176.36(11) . . . . ?
C11_13 C12_13 C13_13 C14_13 0.0 . . . . ?
C12_13 C13_13 C14_13 C15_13 0.0 . . . . ?
C13_13 C14_13 C15_13 C16_13 0.0 . . . . ?
C14_13 C15_13 C16_13 C11_13 0.0 . . . . ?
C12_13 C11_13 C16_13 C15_13 0.0 . . . . ?
P1_13 C11_13 C16_13 C15_13 176.48(11) . . . . ?
C11_13 P1_13 C17_13 C18_13 132.36(9) . . . . ?
C1_13 P1_13 C17_13 C18_13 -116.62(10) . . . . ?
Pd_11 P1_13 C17_13 C18_13 11.95(10) . . . . ?
C11_13 P1_13 C17_13 C22_13 -51.03(10) . . . . ?
C1_13 P1_13 C17_13 C22_13 59.98(11) . . . . ?
Pd_11 P1_13 C17_13 C22_13 -171.45(7) . . . . ?
C22_13 C17_13 C18_13 C19_13 0.0 . . . . ?
P1_13 C17_13 C18_13 C19_13 176.63(11) . . . . ?
C17_13 C18_13 C19_13 C20_13 0.0 . . . . ?
C18_13 C19_13 C20_13 C21_13 0.0 . . . . ?
C19_13 C20_13 C21_13 C22_13 0.0 . . . . ?
C20_13 C21_13 C22_13 C17_13 0.0 . . . . ?
C18_13 C17_13 C22_13 C21_13 0.0 . . . . ?
P1_13 C17_13 C22_13 C21_13 -176.57(11) . . . . ?
C1_13 C0_13 C6_13 P2_13 -77.37(18) . . . . ?
C23_13 P2_13 C6_13 C0_13 158.66(13) . . . . ?
C29_13 P2_13 C6_13 C0_13 -87.52(14) . . . . ?
Pd_11 P2_13 C6_13 C0_13 37.70(16) . . . . ?
C29_13 P2_13 C23_13 C24_13 -163.11(10) . . . . ?
C6_13 P2_13 C23_13 C24_13 -52.91(12) . . . . ?
Pd_11 P2_13 C23_13 C24_13 73.68(10) . . . . ?
C29_13 P2_13 C23_13 C28_13 20.14(12) . . . . ?
C6_13 P2_13 C23_13 C28_13 130.34(11) . . . . ?
Pd_11 P2_13 C23_13 C28_13 -103.07(10) . . . . ?
C28_13 C23_13 C24_13 C25_13 0.0 . . . . ?
P2_13 C23_13 C24_13 C25_13 -176.84(12) . . . . ?
C23_13 C24_13 C25_13 C26_13 0.0 . . . . ?
C24_13 C25_13 C26_13 C27_13 0.0 . . . . ?
C25_13 C26_13 C27_13 C28_13 0.0 . . . . ?
C26_13 C27_13 C28_13 C23_13 0.0 . . . . ?
C24_13 C23_13 C28_13 C27_13 0.0 . . . . ?
P2_13 C23_13 C28_13 C27_13 176.67(12) . . . . ?
C23_13 P2_13 C29_13 C30_13 44.22(12) . . . . ?
C6_13 P2_13 C29_13 C30_13 -66.06(12) . . . . ?
Pd_11 P2_13 C29_13 C30_13 165.39(8) . . . . ?
C23_13 P2_13 C29_13 C34_13 -139.50(10) . . . . ?
C6_13 P2_13 C29_13 C34_13 110.23(11) . . . . ?
Pd_11 P2_13 C29_13 C34_13 -18.32(11) . . . . ?
C34_13 C29_13 C30_13 C31_13 0.0 . . . . ?
P2_13 C29_13 C30_13 C31_13 176.24(13) . . . . ?
C29_13 C30_13 C31_13 C32_13 0.0 . . . . ?
C30_13 C31_13 C32_13 C33_13 0.0 . . . . ?
C31_13 C32_13 C33_13 C34_13 0.0 . . . . ?
C32_13 C33_13 C34_13 C29_13 0.0 . . . . ?
C30_13 C29_13 C34_13 C33_13 0.0 . . . . ?
P2_13 C29_13 C34_13 C33_13 -176.33(12) . . . . ?
C9_12 C4_12 C5_12 C6_12 -0.4(4) . . . . ?
C4_12 C5_12 C6_12 C7_12 -0.7(5) . . . . ?
C5_12 C4_12 C9_12 C8_12 0.8(3) . . . . ?
C5_12 C4_12 C9_12 C3_12 177.5(2) . . . . ?
C5_12 C4_12 C9_12 Pd_11 93.5(2) . . . . ?
C4_12 C9_12 C3_12 C2_12 175.1(2) . . . . ?
C8_12 C9_12 C3_12 C2_12 -7.9(2) . . . . ?
Pd_11 C9_12 C3_12 C2_12 -67.82(13) . . . . ?
C4_12 C9_12 C3_12 Pd_11 -117.1(2) . . . . ?
C8_12 C9_12 C3_12 Pd_11 59.92(13) . . . . ?
C4_12 C9_12 C8_12 C7_12 -0.1(3) . . . . ?
C3_12 C9_12 C8_12 C7_12 -177.51(18) . . . . ?
Pd_11 C9_12 C8_12 C7_12 -124.64(18) . . . . ?
C4_12 C9_12 C8_12 C1_12 177.29(18) . . . . ?
C3_12 C9_12 C8_12 C1_12 -0.1(2) . . . . ?
Pd_11 C9_12 C8_12 C1_12 52.79(12) . . . . ?
C4_12 C9_12 C8_12 Pd_11 124.50(18) . . . . ?
C3_12 C9_12 C8_12 Pd_11 -52.87(12) . . . . ?
C5_12 C6_12 C7_12 C8_12 1.4(4) . . . . ?
C9_12 C8_12 C7_12 C6_12 -1.0(3) . . . . ?
C1_12 C8_12 C7_12 C6_12 -177.6(2) . . . . ?
Pd_11 C8_12 C7_12 C6_12 -93.0(3) . . . . ?
C7_12 C8_12 C1_12 C2_12 -175.0(2) . . . . ?
C9_12 C8_12 C1_12 C2_12 8.0(2) . . . . ?
Pd_11 C8_12 C1_12 C2_12 68.10(13) . . . . ?
C7_12 C8_12 C1_12 Pd_11 116.9(2) . . . . ?
C9_12 C8_12 C1_12 Pd_11 -60.08(14) . . . . ?
C9_12 C3_12 C2_12 C1_12 13.1(2) . . . . ?
Pd_11 C3_12 C2_12 C1_12 -62.94(14) . . . . ?
C9_12 C3_12 C2_12 Pd_11 76.00(13) . . . . ?
C8_12 C1_12 C2_12 C3_12 -13.1(2) . . . . ?
Pd_11 C1_12 C2_12 C3_12 63.14(14) . . . . ?
C8_12 C1_12 C2_12 Pd_11 -76.24(13) . . . . ?
O3_15 S_15 C_15 F1_15 58.9(3) . . . . ?
O1_15 S_15 C_15 F1_15 -62.3(3) . . . . ?
O2_15 S_15 C_15 F1_15 179.9(3) . . . . ?
O3_15 S_15 C_15 F3_15 -180.0(3) . . . . ?
O1_15 S_15 C_15 F3_15 58.8(3) . . . . ?
O2_15 S_15 C_15 F3_15 -59.0(3) . . . . ?
O3_15 S_15 C_15 F2_15 -61.3(3) . . . . ?
O1_15 S_15 C_15 F2_15 177.6(3) . . . . ?
O2_15 S_15 C_15 F2_15 59.8(3) . . . . ?
C1_23 C0_23 C1_23 P1_23 75.9(4) 8_565 . . . ?
C11_23 P1_23 C1_23 C0_23 -168.4(2) . . . . ?
C17_23 P1_23 C1_23 C0_23 80.6(2) . . . . ?
Pd_21 P1_23 C1_23 C0_23 -46.2(2) . . . . ?
C1_23 P1_23 C11_23 C12_23 -124.42(13) . . . . ?
C17_23 P1_23 C11_23 C12_23 -13.03(13) . . . . ?
Pd_21 P1_23 C11_23 C12_23 109.95(10) . . . . ?
C1_23 P1_23 C11_23 C16_23 57.92(13) . . . . ?
C17_23 P1_23 C11_23 C16_23 169.31(10) . . . . ?
Pd_21 P1_23 C11_23 C16_23 -67.71(10) . . . . ?
C16_23 C11_23 C12_23 C13_23 0.0 . . . . ?
P1_23 C11_23 C12_23 C13_23 -177.61(13) . . . . ?
C11_23 C12_23 C13_23 C14_23 0.0 . . . . ?
C12_23 C13_23 C14_23 C15_23 0.0 . . . . ?
C13_23 C14_23 C15_23 C16_23 0.0 . . . . ?
C14_23 C15_23 C16_23 C11_23 0.0 . . . . ?
C12_23 C11_23 C16_23 C15_23 0.0 . . . . ?
P1_23 C11_23 C16_23 C15_23 177.72(12) . . . . ?
C1_23 P1_23 C17_23 C18_23 -142.81(15) . . . . ?
C11_23 P1_23 C17_23 C18_23 107.53(14) . . . . ?
Pd_21 P1_23 C17_23 C18_23 -14.18(16) . . . . ?
C1_23 P1_23 C17_23 C22_23 43.94(17) . . . . ?
C11_23 P1_23 C17_23 C22_23 -65.72(15) . . . . ?
Pd_21 P1_23 C17_23 C22_23 172.57(12) . . . . ?
C22_23 C17_23 C18_23 C19_23 0.0 . . . . ?
P1_23 C17_23 C18_23 C19_23 -173.28(17) . . . . ?
C17_23 C18_23 C19_23 C20_23 0.0 . . . . ?
C18_23 C19_23 C20_23 C21_23 0.0 . . . . ?
C19_23 C20_23 C21_23 C22_23 0.0 . . . . ?
C20_23 C21_23 C22_23 C17_23 0.0 . . . . ?
C18_23 C17_23 C22_23 C21_23 0.0 . . . . ?
P1_23 C17_23 C22_23 C21_23 173.19(17) . . . . ?
C8_22 C7_22 C6_22 C6_22 0.3(4) . . . 8_565 ?
C6_22 C7_22 C8_22 C8_22 -0.3(4) . . . 8_565 ?
C6_22 C7_22 C8_22 C1_22 176.7(3) . . . . ?
C6_22 C7_22 C8_22 Pd_21 91.7(4) . . . . ?
C7_22 C8_22 C1_22 C2_22 175.3(3) . . . . ?
C8_22 C8_22 C1_22 C2_22 -7.4(2) 8_565 . . . ?
Pd_21 C8_22 C1_22 C2_22 -67.2(2) . . . . ?
C7_22 C8_22 C1_22 Pd_21 -117.5(3) . . . . ?
C8_22 C8_22 C1_22 Pd_21 59.80(10) 8_565 . . . ?
C8_22 C1_22 C2_22 C1_22 11.9(4) . . . 8_565 ?
Pd_21 C1_22 C2_22 C1_22 -64.9(3) . . . 8_565 ?
C8_22 C1_22 C2_22 Pd_21 76.85(19) . . . . ?
O1_25 S_25 C_25 F3_25 -63.8(11) . . . . ?
O3_25 S_25 C_25 F3_25 -179.1(10) . . . . ?
O2_25 S_25 C_25 F3_25 60.6(11) . . . . ?
O1_25 S_25 C_25 F2_25 177.5(11) . . . . ?
O3_25 S_25 C_25 F2_25 62.1(12) . . . . ?
O2_25 S_25 C_25 F2_25 -58.2(11) . . . . ?
O1_25 S_25 C_25 F1_25 49.6(10) . . . . ?
O3_25 S_25 C_25 F1_25 -65.8(10) . . . . ?
O2_25 S_25 C_25 F1_25 174.0(10) . . . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -1.941
_refine_diff_density_rms         0.087


