# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Eric J. Derrah'
'Sonia Ladeira'
'Ghenwa Bouhadir'
'Karinne Miqueu'
'Didier Bourissou'

_publ_contact_author_name        'Dr Didier Bourissou'
_publ_contact_author_email       dbouriss@chimie.ups-tlse.fr

_publ_section_title              
;
Original Phenyl-P(O)
Bond Cleavage at Palladium(0): a Combined
Experimental and Computational Study
;

# Attachment '- complex DPPO.Pd.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 824353'
#TrackingRef '- complex DPPO.Pd.cif'

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

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C30 H41 O P3 Pd, C H2 Cl2'
_chemical_formula_sum            'C31 H43 Cl2 O P3 Pd'
_chemical_formula_weight         701.86
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9722(3)
_cell_length_b                   14.3214(3)
_cell_length_c                   32.1800(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6900.1(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      23.01
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_special_details           
;
?
;

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

_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_T_max  0.918

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

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_number            63173
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_full        27.07
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             7549
_reflns_number_gt                5318
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+9.4237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7549
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.085

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3809(3) 0.4239(3) 0.68182(12) 0.0466(9) Uani 1 1 d . . .
C2 C 0.3665(3) 0.4689(3) 0.71988(14) 0.0617(12) Uani 1 1 d . . .
H2 H 0.3925 0.4452 0.7439 0.074 Uiso 1 1 calc R . .
C3 C 0.3142(4) 0.5478(4) 0.72205(18) 0.0748(15) Uani 1 1 d . . .
H3 H 0.3073 0.5788 0.7473 0.09 Uiso 1 1 calc R . .
C4 C 0.2723(4) 0.5810(4) 0.68725(18) 0.0772(15) Uani 1 1 d . . .
H4 H 0.2358 0.6334 0.689 0.093 Uiso 1 1 calc R . .
C5 C 0.2842(3) 0.5365(3) 0.64973(17) 0.0703(14) Uani 1 1 d . . .
H5 H 0.2554 0.5592 0.6262 0.084 Uiso 1 1 calc R . .
C6 C 0.3390(3) 0.4577(3) 0.64648(14) 0.0528(10) Uani 1 1 d . . .
C7 C 0.5484(3) 0.3134(3) 0.69966(12) 0.0448(9) Uani 1 1 d . . .
C8 C 0.5722(3) 0.3588(3) 0.73607(14) 0.0597(12) Uani 1 1 d . . .
H8 H 0.5308 0.3969 0.7493 0.072 Uiso 1 1 calc R . .
C9 C 0.6561(3) 0.3480(4) 0.75283(16) 0.0716(14) Uani 1 1 d . . .
H9 H 0.6713 0.3801 0.7769 0.086 Uiso 1 1 calc R . .
C10 C 0.7176(3) 0.2906(4) 0.73442(17) 0.0743(15) Uani 1 1 d . . .
H10 H 0.7737 0.2824 0.7463 0.089 Uiso 1 1 calc R . .
C11 C 0.6956(3) 0.2455(3) 0.69837(16) 0.0664(13) Uani 1 1 d . . .
H11 H 0.7376 0.2072 0.6856 0.08 Uiso 1 1 calc R . .
C12 C 0.6115(3) 0.2556(3) 0.68032(13) 0.0481(10) Uani 1 1 d . . .
C13 C 0.2355(3) 0.3651(4) 0.58339(16) 0.0717(14) Uani 1 1 d . . .
H13 H 0.2019 0.4238 0.5826 0.086 Uiso 1 1 calc R . .
C14 C 0.1942(4) 0.3028(5) 0.6159(2) 0.106(2) Uani 1 1 d . . .
H14A H 0.133 0.2909 0.6088 0.158 Uiso 1 1 calc R . .
H14B H 0.197 0.333 0.6425 0.158 Uiso 1 1 calc R . .
H14C H 0.2263 0.2448 0.617 0.158 Uiso 1 1 calc R . .
C15 C 0.2326(4) 0.3212(5) 0.54041(19) 0.110(2) Uani 1 1 d . . .
H15A H 0.261 0.2611 0.5412 0.165 Uiso 1 1 calc R . .
H15B H 0.2633 0.3607 0.521 0.165 Uiso 1 1 calc R . .
H15C H 0.1715 0.314 0.5318 0.165 Uiso 1 1 calc R . .
C16 C 0.3966(4) 0.4738(4) 0.55865(16) 0.0741(14) Uani 1 1 d . . .
H16 H 0.4061 0.4366 0.5335 0.089 Uiso 1 1 calc R . .
C17 C 0.3371(5) 0.5536(5) 0.5459(2) 0.120(3) Uani 1 1 d . . .
H17A H 0.3314 0.5967 0.5686 0.18 Uiso 1 1 calc R . .
H17B H 0.2793 0.53 0.5385 0.18 Uiso 1 1 calc R . .
H17C H 0.3629 0.5851 0.5225 0.18 Uiso 1 1 calc R . .
C18 C 0.4881(4) 0.5066(4) 0.5721(2) 0.103(2) Uani 1 1 d . . .
H18A H 0.5166 0.5383 0.5494 0.154 Uiso 1 1 calc R . .
H18B H 0.5235 0.4537 0.5802 0.154 Uiso 1 1 calc R . .
H18C H 0.4822 0.5485 0.5952 0.154 Uiso 1 1 calc R . .
C19 C 0.5687(4) 0.0713(4) 0.64130(19) 0.0838(17) Uani 1 1 d . . .
H19 H 0.5543 0.0429 0.6144 0.101 Uiso 1 1 calc R . .
C20 C 0.4905(5) 0.0513(5) 0.6690(3) 0.131(3) Uani 1 1 d . . .
H20A H 0.4821 -0.015 0.6711 0.196 Uiso 1 1 calc R . .
H20B H 0.4378 0.0793 0.6575 0.196 Uiso 1 1 calc R . .
H20C H 0.5015 0.0769 0.6961 0.196 Uiso 1 1 calc R . .
C21 C 0.6523(5) 0.0209(5) 0.6568(3) 0.131(3) Uani 1 1 d . . .
H21A H 0.6696 0.0462 0.6833 0.196 Uiso 1 1 calc R . .
H21B H 0.6999 0.0294 0.6372 0.196 Uiso 1 1 calc R . .
H21C H 0.6398 -0.0445 0.6598 0.196 Uiso 1 1 calc R . .
C22 C 0.6798(4) 0.2111(5) 0.5992(2) 0.099(2) Uani 1 1 d . . .
H22 H 0.7304 0.1936 0.6169 0.119 Uiso 1 1 calc R . .
C23 C 0.6927(4) 0.3141(6) 0.5886(2) 0.135(3) Uani 1 1 d . . .
H23A H 0.7492 0.3224 0.575 0.202 Uiso 1 1 calc R . .
H23B H 0.6916 0.3504 0.6137 0.202 Uiso 1 1 calc R . .
H23C H 0.6455 0.3343 0.5705 0.202 Uiso 1 1 calc R . .
C24 C 0.6818(6) 0.1467(8) 0.5633(2) 0.189(5) Uani 1 1 d . . .
H24A H 0.6509 0.1746 0.5403 0.283 Uiso 1 1 calc R . .
H24B H 0.6533 0.0891 0.5707 0.283 Uiso 1 1 calc R . .
H24C H 0.7427 0.1347 0.5556 0.283 Uiso 1 1 calc R . .
C25 C 0.4535(3) 0.2230(3) 0.54797(13) 0.0529(10) Uani 1 1 d . . .
C26 C 0.4838(3) 0.2669(4) 0.51255(14) 0.0648(12) Uani 1 1 d . . .
H26 H 0.5099 0.3255 0.5151 0.078 Uiso 1 1 calc R . .
C27 C 0.4770(4) 0.2278(5) 0.47322(16) 0.0848(17) Uani 1 1 d . . .
H27 H 0.497 0.2607 0.4501 0.102 Uiso 1 1 calc R . .
C28 C 0.4404(4) 0.1399(6) 0.46841(19) 0.103(2) Uani 1 1 d . . .
H28 H 0.4358 0.1132 0.4421 0.124 Uiso 1 1 calc R . .
C29 C 0.4107(4) 0.0923(5) 0.5028(2) 0.099(2) Uani 1 1 d . . .
H29 H 0.3856 0.0333 0.4998 0.118 Uiso 1 1 calc R . .
C30 C 0.4181(4) 0.1319(4) 0.54224(17) 0.0767(15) Uani 1 1 d . . .
H30 H 0.3994 0.0979 0.5653 0.092 Uiso 1 1 calc R . .
C31 C 0.5375(4) 0.6776(5) 0.7029(2) 0.105(2) Uani 1 1 d . . .
H31A H 0.4749 0.6613 0.7055 0.126 Uiso 1 1 calc R . .
H31B H 0.5574 0.7024 0.7294 0.126 Uiso 1 1 calc R . .
O1 O 0.38243(19) 0.24309(19) 0.70516(9) 0.0535(7) Uani 1 1 d . . .
P1 P 0.43566(6) 0.30896(7) 0.67794(3) 0.0401(2) Uani 1 1 d . . .
P2 P 0.35123(7) 0.39140(8) 0.59823(4) 0.0506(3) Uani 1 1 d . . .
P3 P 0.57868(8) 0.19804(9) 0.63156(4) 0.0531(3) Uani 1 1 d . . .
Pd1 Pd 0.451308(19) 0.27298(2) 0.609416(9) 0.04158(10) Uani 1 1 d . . .
Cl1 Cl 0.59824(16) 0.57853(14) 0.69111(9) 0.1479(9) Uani 1 1 d . . .
Cl2 Cl 0.54947(18) 0.76222(19) 0.66508(10) 0.1585(10) Uani 1 1 d . . .

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
C1 0.039(2) 0.045(2) 0.056(2) -0.0056(19) 0.0033(18) -0.0036(17)
C2 0.061(3) 0.061(3) 0.062(3) -0.011(2) 0.002(2) 0.006(2)
C3 0.074(3) 0.069(3) 0.081(4) -0.024(3) 0.009(3) 0.013(3)
C4 0.069(3) 0.061(3) 0.102(4) -0.009(3) 0.020(3) 0.019(3)
C5 0.067(3) 0.060(3) 0.084(4) 0.002(3) -0.002(3) 0.022(2)
C6 0.046(2) 0.046(2) 0.066(3) -0.004(2) 0.002(2) 0.0066(19)
C7 0.041(2) 0.043(2) 0.050(2) 0.0033(18) -0.0032(18) -0.0050(18)
C8 0.055(3) 0.063(3) 0.061(3) -0.011(2) -0.010(2) -0.001(2)
C9 0.069(3) 0.076(3) 0.069(3) -0.013(3) -0.023(3) -0.008(3)
C10 0.059(3) 0.074(4) 0.090(4) 0.002(3) -0.032(3) -0.003(3)
C11 0.051(3) 0.061(3) 0.088(4) -0.002(3) -0.013(2) 0.013(2)
C12 0.040(2) 0.045(2) 0.059(2) 0.0011(19) -0.0053(18) 0.0037(17)
C13 0.051(3) 0.086(4) 0.078(3) -0.002(3) -0.016(2) 0.008(3)
C14 0.072(4) 0.142(6) 0.103(5) -0.008(4) 0.003(3) -0.033(4)
C15 0.073(4) 0.156(7) 0.101(5) -0.018(5) -0.028(3) -0.003(4)
C16 0.082(4) 0.069(3) 0.072(3) 0.019(3) 0.010(3) 0.013(3)
C17 0.123(6) 0.107(5) 0.129(6) 0.059(5) 0.028(5) 0.039(5)
C18 0.088(4) 0.085(4) 0.135(6) 0.028(4) 0.011(4) -0.022(4)
C19 0.098(4) 0.058(3) 0.095(4) -0.012(3) -0.014(3) 0.031(3)
C20 0.137(7) 0.065(4) 0.190(8) 0.028(5) 0.048(6) 0.018(4)
C21 0.144(7) 0.086(5) 0.162(7) -0.008(5) -0.040(6) 0.045(5)
C22 0.057(3) 0.147(6) 0.092(4) -0.008(4) 0.026(3) 0.017(4)
C23 0.078(5) 0.199(9) 0.128(6) 0.048(6) 0.031(4) -0.030(5)
C24 0.153(8) 0.313(15) 0.100(6) -0.038(8) 0.045(5) 0.084(9)
C25 0.047(2) 0.061(3) 0.050(2) -0.009(2) 0.0003(19) 0.004(2)
C26 0.062(3) 0.073(3) 0.059(3) 0.000(2) 0.007(2) 0.007(2)
C27 0.090(4) 0.116(5) 0.049(3) -0.003(3) 0.010(3) 0.017(4)
C28 0.102(5) 0.145(7) 0.062(4) -0.040(4) -0.002(3) 0.002(5)
C29 0.103(5) 0.099(5) 0.095(5) -0.044(4) 0.003(4) -0.016(4)
C30 0.080(4) 0.077(4) 0.072(3) -0.015(3) 0.009(3) -0.015(3)
C31 0.091(5) 0.097(5) 0.127(6) -0.004(4) 0.006(4) -0.018(4)
O1 0.0499(17) 0.0497(17) 0.0609(17) -0.0004(14) 0.0092(14) -0.0088(13)
P1 0.0347(5) 0.0416(5) 0.0441(5) -0.0031(4) 0.0009(4) -0.0005(4)
P2 0.0468(6) 0.0504(6) 0.0546(6) 0.0035(5) -0.0044(5) 0.0061(5)
P3 0.0440(6) 0.0615(7) 0.0537(6) -0.0070(5) -0.0013(5) 0.0128(5)
Pd1 0.03743(16) 0.04517(18) 0.04213(17) -0.00154(13) -0.00011(13) 0.00130(13)
Cl1 0.1273(17) 0.0793(12) 0.237(3) -0.0004(15) -0.0005(17) -0.0187(11)
Cl2 0.155(2) 0.1371(19) 0.183(2) 0.0542(17) -0.0169(17) 0.0182(15)

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

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.386(6) . ?
C1 C2 1.400(6) . ?
C1 P1 1.843(4) . ?
C2 C3 1.377(7) . ?
C2 H2 0.93 . ?
C3 C4 1.369(7) . ?
C3 H3 0.93 . ?
C4 C5 1.376(7) . ?
C4 H4 0.93 . ?
C5 C6 1.399(6) . ?
C5 H5 0.93 . ?
C6 P2 1.829(4) . ?
C7 C8 1.386(6) . ?
C7 C12 1.400(6) . ?
C7 P1 1.828(4) . ?
C8 C9 1.377(6) . ?
C8 H8 0.93 . ?
C9 C10 1.368(7) . ?
C9 H9 0.93 . ?
C10 C11 1.369(7) . ?
C10 H10 0.93 . ?
C11 C12 1.394(6) . ?
C11 H11 0.93 . ?
C12 P3 1.839(4) . ?
C13 C14 1.507(8) . ?
C13 C15 1.520(7) . ?
C13 P2 1.836(5) . ?
C13 H13 0.98 . ?
C14 H14A 0.96 . ?
C14 H14B 0.96 . ?
C14 H14C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C16 C17 1.505(7) . ?
C16 C18 1.511(8) . ?
C16 P2 1.865(5) . ?
C16 H16 0.98 . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 H18A 0.96 . ?
C18 H18B 0.96 . ?
C18 H18C 0.96 . ?
C19 C20 1.499(9) . ?
C19 C21 1.528(8) . ?
C19 P3 1.849(6) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C24 1.478(10) . ?
C22 C23 1.526(10) . ?
C22 P3 1.847(6) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C26 1.379(6) . ?
C25 C30 1.420(7) . ?
C25 Pd1 2.103(4) . ?
C26 C27 1.388(7) . ?
C26 H26 0.93 . ?
C27 C28 1.382(9) . ?
C27 H27 0.93 . ?
C28 C29 1.374(9) . ?
C28 H28 0.93 . ?
C29 C30 1.395(7) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 Cl2 1.726(7) . ?
C31 Cl1 1.728(7) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
O1 P1 1.514(3) . ?
P1 Pd1 2.2766(10) . ?
P2 Pd1 2.2914(11) . ?
P3 Pd1 2.3014(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.1(4) . . ?
C6 C1 P1 117.2(3) . . ?
C2 C1 P1 122.6(3) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.0(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 P2 118.0(3) . . ?
C5 C6 P2 122.7(4) . . ?
C8 C7 C12 118.7(4) . . ?
C8 C7 P1 125.2(3) . . ?
C12 C7 P1 115.6(3) . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.5(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 P3 123.3(3) . . ?
C7 C12 P3 117.7(3) . . ?
C14 C13 C15 112.0(5) . . ?
C14 C13 P2 109.2(4) . . ?
C15 C13 P2 110.4(4) . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
P2 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 112.2(5) . . ?
C17 C16 P2 116.8(4) . . ?
C18 C16 P2 109.3(4) . . ?
C17 C16 H16 105.9 . . ?
C18 C16 H16 105.9 . . ?
P2 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.8(6) . . ?
C20 C19 P3 110.5(4) . . ?
C21 C19 P3 116.9(5) . . ?
C20 C19 H19 105.9 . . ?
C21 C19 H19 105.9 . . ?
P3 C19 H19 105.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 115.2(7) . . ?
C24 C22 P3 113.2(6) . . ?
C23 C22 P3 109.1(4) . . ?
C24 C22 H22 106.2 . . ?
C23 C22 H22 106.2 . . ?
P3 C22 H22 106.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 115.7(4) . . ?
C26 C25 Pd1 128.8(4) . . ?
C30 C25 Pd1 115.4(3) . . ?
C25 C26 C27 123.1(5) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C28 C27 C26 119.9(6) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 119.4(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
Cl2 C31 Cl1 111.5(4) . . ?
Cl2 C31 H31A 109.3 . . ?
Cl1 C31 H31A 109.3 . . ?
Cl2 C31 H31B 109.3 . . ?
Cl1 C31 H31B 109.3 . . ?
H31A C31 H31B 108 . . ?
O1 P1 C7 106.64(17) . . ?
O1 P1 C1 106.46(17) . . ?
C7 P1 C1 110.73(18) . . ?
O1 P1 Pd1 118.26(12) . . ?
C7 P1 Pd1 106.44(13) . . ?
C1 P1 Pd1 108.27(13) . . ?
C6 P2 C13 103.5(2) . . ?
C6 P2 C16 106.7(2) . . ?
C13 P2 C16 107.2(2) . . ?
C6 P2 Pd1 108.45(14) . . ?
C13 P2 Pd1 120.39(19) . . ?
C16 P2 Pd1 109.75(17) . . ?
C12 P3 C22 102.5(3) . . ?
C12 P3 C19 108.5(2) . . ?
C22 P3 C19 105.1(3) . . ?
C12 P3 Pd1 106.03(13) . . ?
C22 P3 Pd1 117.2(2) . . ?
C19 P3 Pd1 116.3(2) . . ?
C25 Pd1 P1 171.60(13) . . ?
C25 Pd1 P2 96.58(12) . . ?
P1 Pd1 P2 85.26(4) . . ?
C25 Pd1 P3 96.85(12) . . ?
P1 Pd1 P3 83.74(4) . . ?
P2 Pd1 P3 159.33(5) . . ?

#===END