#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/33/4323391.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323391
loop_
_publ_author_name
'Rafael Usón'
'Juan Forniés'
'Javier Fernández Sanz'
'Miguel A. Usón'
'Isabel Usón'
'Santiago Herrero'
_publ_section_title
;
 Reactions of {[Pd(μ-SC6F5)(μ-dppm)Pd](μ-SC6F5)}4.2O(C2H5)2. Crystal
 Structures of the Complexes
 [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(SC6F5)].1.4CH2Cl2 and
 [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(PPh3)]SO3CF3.2CH2Cl2 and ab Initio MO
 Calculations on the Model Systems [(H3P)Pd(μ-H2PCH2PH2)(μ-SH)Pd(PH3)]+
 and [(H3P)Pd(μ-H2PCH2PH2)Pd(PH3)]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1912
_journal_page_last               1922
_journal_paper_doi               10.1021/ic960818e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C56.4 H39.8 Cl2.8 F10 P3 Pd2 S2'
_chemical_formula_weight         1376.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.034(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.054(2)
_cell_length_b                   26.528(5)
_cell_length_c                   16.532(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      12.5
_cell_volume                     5713.4(16)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE-Siemens AED2'
_diffrn_measurement_method       ω/θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7811
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   'psi scans, ellipsoid correction'
_exptl_crystal_colour            'Dichroic red/green'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Parallellopipeds
_exptl_crystal_F_000             2739
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.49
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0559
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0763P)²+28.6693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1591
_refine_ls_wR_factor_obs         0.1441
_reflns_number_observed          5769
_reflns_number_total             7457
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960818e_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+28.6693P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+28.6693P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5713.3(14)
_cod_original_formula_sum        'C56.40 H39.80 Cl2.80 F10 P3 Pd2 S2'
_cod_database_code               4323391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.07965(5) 0.19395(2) 0.18986(4) 0.0226(2) Uani 1 d . .
Pd2 Pd -0.05148(5) 0.17703(2) 0.26401(4) 0.0210(2) Uani 1 d . .
P1 P 0.1101(2) 0.27668(8) 0.21990(13) 0.0239(5) Uani 1 d . .
P2 P -0.0153(2) 0.25389(8) 0.32713(13) 0.0230(5) Uani 1 d . .
P3 P -0.1557(2) 0.13500(8) 0.32484(14) 0.0276(5) Uani 1 d . .
S1 S 0.1934(2) 0.17847(9) 0.1174(2) 0.0357(6) Uani 1 d . .
S2 S -0.0228(2) 0.12345(8) 0.16449(13) 0.0259(5) Uani 1 d . .
C1 C 0.0123(7) 0.3019(3) 0.2577(5) 0.028(2) Uani 1 d . .
H1A H -0.0510(7) 0.3099(3) 0.2071(5) 0.034 Uiso 1 calc R .
H1B H 0.0376(7) 0.3332(3) 0.2915(5) 0.034 Uiso 1 calc R .
C11 C 0.2351(6) 0.2965(3) 0.2985(5) 0.027(2) Uani 1 d . .
C12 C 0.3213(7) 0.2720(4) 0.2946(6) 0.039(2) Uani 1 d . .
H12 H 0.3130(7) 0.2453(4) 0.2544(6) 0.046 Uiso 1 calc R .
C13 C 0.4199(7) 0.2869(4) 0.3496(7) 0.049(3) Uani 1 d . .
H13 H 0.4787(7) 0.2711(4) 0.3458(7) 0.059 Uiso 1 calc R .
C14 C 0.4304(8) 0.3247(4) 0.4096(6) 0.049(3) Uani 1 d . .
H14 H 0.4971(8) 0.3346(4) 0.4480(6) 0.058 Uiso 1 calc R .
C15 C 0.3461(8) 0.3482(4) 0.4145(6) 0.046(3) Uani 1 d . .
H15 H 0.3549(8) 0.3739(4) 0.4567(6) 0.055 Uiso 1 calc R .
C16 C 0.2481(7) 0.3349(3) 0.3588(6) 0.034(2) Uani 1 d . .
H16 H 0.1901(7) 0.3520(3) 0.3618(6) 0.041 Uiso 1 calc R .
C21 C 0.0921(6) 0.3176(3) 0.1260(5) 0.025(2) Uani 1 d . .
C22 C 0.1199(8) 0.3681(3) 0.1379(6) 0.044(3) Uani 1 d . .
H22 H 0.1526(8) 0.3813(3) 0.1951(6) 0.053 Uiso 1 calc R .
C23 C 0.1000(8) 0.3988(4) 0.0668(7) 0.050(3) Uani 1 d . .
H23 H 0.1188(8) 0.4334(4) 0.0750(7) 0.060 Uiso 1 calc R .
C24 C 0.0528(8) 0.3799(4) -0.0166(6) 0.046(3) Uani 1 d . .
H24 H 0.0388(8) 0.4016(4) -0.0654(6) 0.056 Uiso 1 calc R .
C25 C 0.0261(9) 0.3306(4) -0.0295(6) 0.054(3) Uani 1 d . .
H25 H -0.0058(9) 0.3178(4) -0.0871(6) 0.064 Uiso 1 calc R .
C26 C 0.0457(7) 0.2987(4) 0.0419(5) 0.038(2) Uani 1 d . .
H26 H 0.0275(7) 0.2641(4) 0.0330(5) 0.045 Uiso 1 calc R .
C31 C -0.1143(7) 0.2842(3) 0.3565(5) 0.029(2) Uani 1 d . .
C32 C -0.1895(7) 0.3142(4) 0.2982(6) 0.043(2) Uani 1 d . .
H32 H -0.1848(7) 0.3230(4) 0.2441(6) 0.052 Uiso 1 calc R .
C33 C -0.2707(8) 0.3315(4) 0.3172(7) 0.052(3) Uani 1 d . .
H33 H -0.3219(8) 0.3517(4) 0.2759(7) 0.063 Uiso 1 calc R .
C34 C -0.2788(8) 0.3198(4) 0.3959(8) 0.053(3) Uani 1 d . .
H34 H -0.3353(8) 0.3318(4) 0.4086(8) 0.064 Uiso 1 calc R .
C35 C -0.2046(9) 0.2908(4) 0.4552(7) 0.054(3) Uani 1 d . .
H35 H -0.2096(9) 0.2829(4) 0.5095(7) 0.065 Uiso 1 calc R .
C36 C -0.1229(8) 0.2730(4) 0.4370(6) 0.040(2) Uani 1 d . .
H36 H -0.0718(8) 0.2530(4) 0.4790(6) 0.049 Uiso 1 calc R .
C41 C 0.1005(6) 0.2554(3) 0.4259(5) 0.028(2) Uani 1 d . .
C42 C 0.1210(8) 0.2945(4) 0.4848(6) 0.044(2) Uani 1 d . .
H42 H 0.0701(8) 0.3193(4) 0.4790(6) 0.053 Uiso 1 calc R .
C43 C 0.2160(9) 0.2977(4) 0.5526(7) 0.057(3) Uani 1 d . .
H43 H 0.2300(9) 0.3243(4) 0.5939(7) 0.068 Uiso 1 calc R .
C44 C 0.2901(9) 0.2621(5) 0.5599(7) 0.062(3) Uani 1 d . .
H44 H 0.3556(9) 0.2647(5) 0.6057(7) 0.075 Uiso 1 calc R .
C45 C 0.2704(8) 0.2231(4) 0.5022(7) 0.054(3) Uani 1 d . .
H45 H 0.3221(8) 0.1987(4) 0.5081(7) 0.065 Uiso 1 calc R .
C46 C 0.1762(7) 0.2189(4) 0.4355(6) 0.038(2) Uani 1 d . .
H46 H 0.1623(7) 0.1914(4) 0.3960(6) 0.046 Uiso 1 calc R .
C51 C -0.1168(6) 0.1459(3) 0.4421(5) 0.030(2) Uani 1 d . .
C52 C -0.0119(7) 0.1489(3) 0.4915(6) 0.034(2) Uani 1 d . .
H52 H 0.0359(7) 0.1437(3) 0.4642(6) 0.041 Uiso 1 calc R .
C53 C 0.0234(8) 0.1594(4) 0.5797(6) 0.048(3) Uani 1 d . .
H53 H 0.0949(8) 0.1622(4) 0.6130(6) 0.058 Uiso 1 calc R .
C54 C -0.0478(9) 0.1658(4) 0.6184(7) 0.054(3) Uani 1 d . .
H54 H -0.0246(9) 0.1725(4) 0.6792(7) 0.065 Uiso 1 calc R .
C55 C -0.1506(9) 0.1627(4) 0.5707(7) 0.054(3) Uani 1 d . .
H55 H -0.1980(9) 0.1669(4) 0.5988(7) 0.065 Uiso 1 calc R .
C56 C -0.1869(8) 0.1533(4) 0.4814(6) 0.046(3) Uani 1 d . .
H56 H -0.2585(8) 0.1521(4) 0.4480(6) 0.055 Uiso 1 calc R .
C61 C -0.2933(6) 0.1471(3) 0.2796(5) 0.029(2) Uani 1 d . .
C62 C -0.3649(8) 0.1114(4) 0.2741(8) 0.058(3) Uani 1 d . .
H62 H -0.3435(8) 0.0781(4) 0.2936(8) 0.070 Uiso 1 calc R .
C63 C -0.4691(8) 0.1229(5) 0.2402(8) 0.067(4) Uani 1 d . .
H63 H -0.5177(8) 0.0977(5) 0.2387(8) 0.081 Uiso 1 calc R .
C64 C -0.5023(8) 0.1696(5) 0.2093(7) 0.061(3) Uani 1 d . .
H64 H -0.5735(8) 0.1771(5) 0.1843(7) 0.073 Uiso 1 calc R .
C65 C -0.4314(8) 0.2051(5) 0.2149(8) 0.064(3) Uani 1 d . .
H65 H -0.4536(8) 0.2382(5) 0.1947(8) 0.077 Uiso 1 calc R .
C66 C -0.3264(7) 0.1946(4) 0.2496(7) 0.046(3) Uani 1 d . .
H66 H -0.2782(7) 0.2202(4) 0.2523(7) 0.056 Uiso 1 calc R .
C71 C -0.1494(7) 0.0666(3) 0.3178(6) 0.036(2) Uani 1 d . .
C72 C -0.1797(7) 0.0445(4) 0.2358(7) 0.046(3) Uani 1 d . .
H72 H -0.2052(7) 0.0653(4) 0.1855(7) 0.055 Uiso 1 calc R .
C73 C -0.1737(9) -0.0068(4) 0.2253(9) 0.067(4) Uani 1 d . .
H73 H -0.1954(9) -0.0216(4) 0.1689(9) 0.081 Uiso 1 calc R .
C74 C -0.1342(10) -0.0365(5) 0.3013(11) 0.084(5) Uani 1 d . .
H74 H -0.1259(10) -0.0717(5) 0.2958(11) 0.101 Uiso 1 calc R .
C75 C -0.1073(11) -0.0160(4) 0.3832(10) 0.082(4) Uani 1 d . .
H75 H -0.0841(11) -0.0367(4) 0.4338(10) 0.098 Uiso 1 calc R .
C76 C -0.1149(9) 0.0356(4) 0.3899(8) 0.057(3) Uani 1 d . .
H76 H -0.0957(9) 0.0502(4) 0.4463(8) 0.069 Uiso 1 calc R .
C81 C 0.2303(7) 0.1161(4) 0.1478(6) 0.040(2) Uani 1 d . .
C82 C 0.2194(8) 0.0789(4) 0.0855(7) 0.052(3) Uani 1 d . .
F82 F 0.1744(6) 0.0893(3) -0.0003(4) 0.078(2) Uani 1 d . .
C83 C 0.2504(10) 0.0296(4) 0.1071(10) 0.069(4) Uani 1 d . .
F83 F 0.2373(8) -0.0048(3) 0.0437(7) 0.117(3) Uani 1 d . .
C84 C 0.2952(10) 0.0156(5) 0.1935(11) 0.073(4) Uani 1 d . .
F84 F 0.3231(6) -0.0326(3) 0.2156(7) 0.107(3) Uani 1 d . .
C85 C 0.3060(8) 0.0510(5) 0.2545(9) 0.062(3) Uani 1 d . .
F85 F 0.3479(5) 0.0373(3) 0.3400(5) 0.091(2) Uani 1 d . .
C86 C 0.2772(8) 0.0993(4) 0.2343(7) 0.050(3) Uani 1 d . .
F86 F 0.2915(5) 0.1326(3) 0.2984(4) 0.066(2) Uani 1 d . .
C91 C 0.0336(6) 0.0654(3) 0.2067(6) 0.029(2) Uani 1 d . .
C92 C 0.0863(7) 0.0546(3) 0.2951(6) 0.037(2) Uani 1 d . .
F92 F 0.1000(5) 0.0902(2) 0.3557(3) 0.056(2) Uani 1 d . .
C93 C 0.1189(8) 0.0066(4) 0.3230(7) 0.048(3) Uani 1 d . .
F93 F 0.1671(6) -0.0026(3) 0.4089(4) 0.082(2) Uani 1 d . .
C94 C 0.1070(10) -0.0315(4) 0.2624(9) 0.064(3) Uani 1 d . .
F94 F 0.1414(6) -0.0783(2) 0.2907(5) 0.093(3) Uani 1 d . .
C95 C 0.0574(9) -0.0217(4) 0.1770(8) 0.056(3) Uani 1 d . .
F95 F 0.0458(8) -0.0586(3) 0.1188(5) 0.106(3) Uani 1 d . .
C96 C 0.0243(8) 0.0256(4) 0.1496(6) 0.043(2) Uani 1 d . .
F96 F -0.0248(6) 0.0332(2) 0.0644(4) 0.068(2) Uani 1 d . .
Cl1 Cl 0.3085(5) 0.1019(2) 0.5960(5) 0.173(3) Uani 1 d D .
C2A C 0.3372(29) 0.0570(9) 0.5378(11) 0.197(22) Uani 0.60 d PD 1
H2A1 H 0.3774(29) 0.0721(9) 0.5059(11) 0.236 Uiso 0.60 calc PR 1
H2A2 H 0.2727(29) 0.0435(9) 0.4940(11) 0.236 Uiso 0.60 calc PR 1
Cl2A Cl 0.4048(9) 0.0091(3) 0.6001(11) 0.174(5) Uani 0.60 d PD 1
C2B C 0.3343(31) 0.0395(6) 0.6042(20) 0.199(35) Uani 0.40 d PD 2
H2B1 H 0.3533(31) 0.0281(6) 0.5552(20) 0.239 Uiso 0.40 calc PR 2
H2B2 H 0.2733(31) 0.0202(6) 0.6027(20) 0.239 Uiso 0.40 calc PR 2
Cl2B Cl 0.4333(11) 0.0302(7) 0.7007(16) 0.219(11) Uani 0.40 d PD 2
Cl3A Cl 0.5032(19) 0.0643(5) 0.8798(12) 0.231(11) Uani 0.40 d PD 3
C3A C 0.4249(15) 0.0662(16) 0.9367(14) 0.129(19) Uani 0.40 d PD 3
H3A1 H 0.3723(15) 0.0928(16) 0.9131(14) 0.155 Uiso 0.40 calc PR 3
H3A2 H 0.3896(15) 0.0334(16) 0.9324(14) 0.155 Uiso 0.40 calc PR 3
Cl3B Cl 0.4991(22) 0.0788(7) 1.0412(11) 0.242(12) Uani 0.40 d PD 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_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
P1 Pd1 S2 152.27(8) . . y
P1 Pd1 S1 99.90(8) . . y
S2 Pd1 S1 105.20(8) . . y
P1 Pd1 Pd2 99.98(6) . . y
S2 Pd1 Pd2 56.03(5) . . y
S1 Pd1 Pd2 159.97(7) . . y
P2 Pd2 S2 144.21(8) . . y
P2 Pd2 P3 107.41(8) . . y
S2 Pd2 P3 108.37(8) . . y
P2 Pd2 Pd1 89.18(6) . . y
S2 Pd2 Pd1 55.30(5) . . y
P3 Pd2 Pd1 161.53(6) . . y
C11 P1 C21 102.9(4) . . ?
C11 P1 C1 107.2(4) . . ?
C21 P1 C1 100.9(4) . . ?
C11 P1 Pd1 119.3(3) . . ?
C21 P1 Pd1 115.8(3) . . ?
C1 P1 Pd1 108.9(3) . . y
C31 P2 C41 105.4(4) . . ?
C31 P2 C1 102.8(4) . . ?
C41 P2 C1 102.4(4) . . ?
C31 P2 Pd2 117.3(3) . . ?
C41 P2 Pd2 113.8(3) . . ?
C1 P2 Pd2 113.4(3) . . y
C61 P3 C71 102.6(4) . . ?
C61 P3 C51 104.9(4) . . ?
C71 P3 C51 102.9(4) . . ?
C61 P3 Pd2 118.6(3) . . ?
C71 P3 Pd2 113.1(3) . . ?
C51 P3 Pd2 113.1(3) . . ?
C81 S1 Pd1 101.7(3) . . ?
C91 S2 Pd1 118.9(3) . . ?
C91 S2 Pd2 115.4(3) . . ?
Pd1 S2 Pd2 68.67(6) . . y
P1 C1 P2 108.6(4) . . y
P1 C1 H1A 110.0(3) . . ?
P2 C1 H1A 110.0(3) . . ?
P1 C1 H1B 110.0(3) . . ?
P2 C1 H1B 110.0(3) . . ?
H1A C1 H1B 108.3 . . ?
C16 C11 C12 119.4(8) . . ?
C16 C11 P1 123.6(7) . . ?
C12 C11 P1 116.9(7) . . ?
C11 C12 C13 120.3(9) . . ?
C11 C12 H12 119.9(5) . . ?
C13 C12 H12 119.9(6) . . ?
C14 C13 C12 119.0(10) . . ?
C14 C13 H13 120.5(6) . . ?
C12 C13 H13 120.5(6) . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6(6) . . ?
C13 C14 H14 119.6(6) . . ?
C14 C15 C16 120.8(10) . . ?
C14 C15 H15 119.6(6) . . ?
C16 C15 H15 119.6(6) . . ?
C15 C16 C11 119.6(9) . . ?
C15 C16 H16 120.2(6) . . ?
C11 C16 H16 120.2(5) . . ?
C22 C21 C26 119.4(8) . . ?
C22 C21 P1 120.7(6) . . ?
C26 C21 P1 119.9(6) . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1(6) . . ?
C21 C22 H22 120.1(5) . . ?
C22 C23 C24 120.4(10) . . ?
C22 C23 H23 119.8(6) . . ?
C24 C23 H23 119.8(6) . . ?
C25 C24 C23 120.6(9) . . ?
C25 C24 H24 119.7(6) . . ?
C23 C24 H24 119.7(6) . . ?
C24 C25 C26 119.8(10) . . ?
C24 C25 H25 120.1(6) . . ?
C26 C25 H25 120.1(6) . . ?
C21 C26 C25 119.9(9) . . ?
C21 C26 H26 120.0(5) . . ?
C25 C26 H26 120.0(6) . . ?
C32 C31 C36 117.7(8) . . ?
C32 C31 P2 121.9(6) . . ?
C36 C31 P2 120.1(7) . . ?
C33 C32 C31 121.1(9) . . ?
C33 C32 H32 119.4(6) . . ?
C31 C32 H32 119.4(5) . . ?
C32 C33 C34 120.6(10) . . ?
C32 C33 H33 119.7(6) . . ?
C34 C33 H33 119.7(6) . . ?
C35 C34 C33 119.4(9) . . ?
C35 C34 H34 120.3(6) . . ?
C33 C34 H34 120.3(6) . . ?
C34 C35 C36 120.7(10) . . ?
C34 C35 H35 119.7(6) . . ?
C36 C35 H35 119.7(6) . . ?
C35 C36 C31 120.5(9) . . ?
C35 C36 H36 119.8(6) . . ?
C31 C36 H36 119.8(5) . . ?
C42 C41 C46 119.5(8) . . ?
C42 C41 P2 121.9(7) . . ?
C46 C41 P2 118.1(6) . . ?
C41 C42 C43 119.9(10) . . ?
C41 C42 H42 120.0(6) . . ?
C43 C42 H42 120.0(7) . . ?
C44 C43 C42 119.8(10) . . ?
C44 C43 H43 120.1(6) . . ?
C42 C43 H43 120.1(7) . . ?
C45 C44 C43 120.7(10) . . ?
C45 C44 H44 119.6(7) . . ?
C43 C44 H44 119.6(6) . . ?
C44 C45 C46 120.3(11) . . ?
C44 C45 H45 119.8(7) . . ?
C46 C45 H45 119.8(7) . . ?
C45 C46 C41 119.7(9) . . ?
C45 C46 H46 120.1(7) . . ?
C41 C46 H46 120.1(5) . . ?
C56 C51 C52 119.9(8) . . ?
C56 C51 P3 122.6(7) . . ?
C52 C51 P3 117.4(6) . . ?
C53 C52 C51 120.9(9) . . ?
C53 C52 H52 119.6(6) . . ?
C51 C52 H52 119.6(5) . . ?
C52 C53 C54 118.4(10) . . ?
C52 C53 H53 120.8(6) . . ?
C54 C53 H53 120.8(6) . . ?
C55 C54 C53 121.1(10) . . ?
C55 C54 H54 119.4(6) . . ?
C53 C54 H54 119.4(6) . . ?
C54 C55 C56 120.7(10) . . ?
C54 C55 H55 119.7(6) . . ?
C56 C55 H55 119.7(6) . . ?
C51 C56 C55 118.9(10) . . ?
C51 C56 H56 120.6(6) . . ?
C55 C56 H56 120.6(6) . . ?
C62 C61 C66 118.2(9) . . ?
C62 C61 P3 123.4(7) . . ?
C66 C61 P3 118.3(7) . . ?
C61 C62 C63 121.1(11) . . ?
C61 C62 H62 119.5(6) . . ?
C63 C62 H62 119.5(7) . . ?
C64 C63 C62 120.9(11) . . ?
C64 C63 H63 119.6(7) . . ?
C62 C63 H63 119.6(7) . . ?
C65 C64 C63 118.2(10) . . ?
C65 C64 H64 120.9(7) . . ?
C63 C64 H64 120.9(7) . . ?
C64 C65 C66 121.9(11) . . ?
C64 C65 H65 119.1(7) . . ?
C66 C65 H65 119.1(7) . . ?
C61 C66 C65 119.7(9) . . ?
C61 C66 H66 120.1(5) . . ?
C65 C66 H66 120.1(7) . . ?
C76 C71 C72 118.1(9) . . ?
C76 C71 P3 123.3(8) . . ?
C72 C71 P3 118.6(7) . . ?
C73 C72 C71 122.0(11) . . ?
C73 C72 H72 119.0(8) . . ?
C71 C72 H72 119.0(6) . . ?
C72 C73 C74 117.4(12) . . ?
C72 C73 H73 121.3(8) . . ?
C74 C73 H73 121.3(8) . . ?
C75 C74 C73 122.0(12) . . ?
C75 C74 H74 119.0(7) . . ?
C73 C74 H74 119.0(8) . . ?
C74 C75 C76 118.1(13) . . ?
C74 C75 H75 121.0(7) . . ?
C76 C75 H75 121.0(8) . . ?
C71 C76 C75 122.3(12) . . ?
C71 C76 H76 118.8(6) . . ?
C75 C76 H76 118.8(8) . . ?
C82 C81 C86 114.0(10) . . ?
C82 C81 S1 121.2(8) . . ?
C86 C81 S1 124.7(8) . . ?
F82 C82 C83 116.3(10) . . ?
F82 C82 C81 120.8(10) . . ?
C83 C82 C81 122.9(11) . . ?
F83 C83 C84 119.9(12) . . ?
F83 C83 C82 120.1(13) . . ?
C84 C83 C82 119.9(12) . . ?
C85 C84 F84 121.3(13) . . ?
C85 C84 C83 118.0(11) . . ?
F84 C84 C83 120.7(14) . . ?
C84 C85 C86 122.6(12) . . ?
C84 C85 F85 118.4(11) . . ?
C86 C85 F85 119.0(13) . . ?
F86 C86 C85 119.3(11) . . ?
F86 C86 C81 118.2(9) . . ?
C85 C86 C81 122.5(11) . . ?
C96 C91 C92 115.7(8) . . ?
C96 C91 S2 119.0(7) . . ?
C92 C91 S2 125.3(7) . . ?
F92 C92 C93 117.9(8) . . ?
F92 C92 C91 120.7(8) . . ?
C93 C92 C91 121.3(9) . . ?
F93 C93 C92 119.7(10) . . ?
F93 C93 C94 120.4(9) . . ?
C92 C93 C94 119.9(10) . . ?
C95 C94 F94 121.2(12) . . ?
C95 C94 C93 119.5(9) . . ?
F94 C94 C93 119.2(11) . . ?
F95 C95 C94 119.2(10) . . ?
F95 C95 C96 120.3(11) . . ?
C94 C95 C96 120.4(10) . . ?
F96 C96 C95 118.0(9) . . ?
F96 C96 C91 118.9(8) . . ?
C95 C96 C91 122.9(10) . . ?
Cl1 C2A Cl2A 112.8(9) . . ?
Cl1 C2A H2A1 109.0(13) . . ?
Cl2A C2A H2A1 109.0(14) . . ?
Cl1 C2A H2A2 109.0(14) . . ?
Cl2A C2A H2A2 109.0(14) . . ?
H2A1 C2A H2A2 107.8 . . ?
Cl1 C2B Cl2B 107.0(9) . . ?
Cl1 C2B H2B1 110.3(17) . . ?
Cl2B C2B H2B1 110.3(19) . . ?
Cl1 C2B H2B2 110.3(17) . . ?
Cl2B C2B H2B2 110.3(18) . . ?
H2B1 C2B H2B2 108.6 . . ?
Cl3B C3A Cl3A 107.1(8) . . ?
Cl3B C3A H3A1 110.3(16) . . ?
Cl3A C3A H3A1 110.3(14) . . ?
Cl3B C3A H3A2 110.3(14) . . ?
Cl3A C3A H3A2 110.3(14) . . ?
H3A1 C3A H3A2 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.255(2) . y
Pd1 S2 2.301(2) . y
Pd1 S1 2.366(2) . y
Pd1 Pd2 2.6068(9) . y
Pd2 P2 2.260(2) . y
Pd2 S2 2.321(2) . y
Pd2 P3 2.346(2) . y
P1 C11 1.827(8) . ?
P1 C21 1.832(8) . ?
P1 C1 1.836(8) . y
P2 C31 1.823(8) . ?
P2 C41 1.824(8) . ?
P2 C1 1.850(8) . y
P3 C61 1.822(9) . ?
P3 C71 1.823(9) . ?
P3 C51 1.829(9) . ?
S1 C81 1.750(10) . ?
S2 C91 1.753(9) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C11 C16 1.389(12) . ?
C11 C12 1.397(12) . ?
C12 C13 1.398(13) . ?
C12 H12 0.95 . ?
C13 C14 1.380(15) . ?
C13 H13 0.95 . ?
C14 C15 1.368(15) . ?
C14 H14 0.95 . ?
C15 C16 1.385(13) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21 C22 1.387(12) . ?
C21 C26 1.390(12) . ?
C22 C23 1.370(13) . ?
C22 H22 0.95 . ?
C23 C24 1.382(14) . ?
C23 H23 0.95 . ?
C24 C25 1.355(14) . ?
C24 H24 0.95 . ?
C25 C26 1.393(13) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C31 C32 1.384(13) . ?
C31 C36 1.413(12) . ?
C32 C33 1.371(13) . ?
C32 H32 0.95 . ?
C33 C34 1.383(15) . ?
C33 H33 0.95 . ?
C34 C35 1.37(2) . ?
C34 H34 0.95 . ?
C35 C36 1.375(13) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C42 1.378(12) . ?
C41 C46 1.403(13) . ?
C42 C43 1.387(14) . ?
C42 H42 0.95 . ?
C43 C44 1.38(2) . ?
C43 H43 0.95 . ?
C44 C45 1.36(2) . ?
C44 H44 0.95 . ?
C45 C46 1.373(13) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.382(12) . ?
C51 C52 1.394(12) . ?
C52 C53 1.380(13) . ?
C52 H52 0.95 . ?
C53 C54 1.387(15) . ?
C53 H53 0.95 . ?
C54 C55 1.365(15) . ?
C54 H54 0.95 . ?
C55 C56 1.392(14) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C62 1.359(13) . ?
C61 C66 1.370(13) . ?
C62 C63 1.391(15) . ?
C62 H62 0.95 . ?
C63 C64 1.35(2) . ?
C63 H63 0.95 . ?
C64 C65 1.35(2) . ?
C64 H64 0.95 . ?
C65 C66 1.396(14) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 C76 1.378(14) . ?
C71 C72 1.388(13) . ?
C72 C73 1.379(15) . ?
C72 H72 0.95 . ?
C73 C74 1.41(2) . ?
C73 H73 0.95 . ?
C74 C75 1.37(2) . ?
C74 H74 0.95 . ?
C75 C76 1.38(2) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C81 C82 1.393(14) . ?
C81 C86 1.403(14) . ?
C82 F82 1.347(12) . ?
C82 C83 1.38(2) . ?
C83 F83 1.350(14) . ?
C83 C84 1.38(2) . ?
C84 C85 1.34(2) . ?
C84 F84 1.349(14) . ?
C85 C86 1.35(2) . ?
C85 F85 1.362(13) . ?
C86 F86 1.335(12) . ?
C91 C96 1.388(13) . ?
C91 C92 1.399(12) . ?
C92 F92 1.336(10) . ?
C92 C93 1.374(13) . ?
C93 F93 1.346(11) . ?
C93 C94 1.39(2) . ?
C94 C95 1.35(2) . ?
C94 F94 1.350(12) . ?
C95 F95 1.339(12) . ?
C95 C96 1.356(14) . ?
C96 F96 1.331(11) . ?
Cl1 C2A 1.674(10) . ?
Cl1 C2B 1.691(10) . ?
C2A Cl2A 1.687(10) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C2B Cl2B 1.695(10) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
Cl3A C3A 1.696(10) . ?
C3A Cl3B 1.684(10) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
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
P3 Pd1 Pd2 S1 -8.0(3) . . . . ?
