#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311013.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_4311013
loop_
_publ_author_name
'Thomas Devic'
'Patrick Batail'
'Marc Fourmigué'
'Narcis Avarvari'
_publ_section_title
;
 Unexpected Reactivity of PdCl2 and PtCl2 Complexes of the Unsaturated
 Diphosphineo-Me2TTF(PPh2)2 toward Chloride Abstraction with Thallium
 Triflate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3136
_journal_page_last               3141
_journal_paper_doi               10.1021/ic035447y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         C54H44Cl2F6O6P4Pd2S2
_chemical_formula_sum            'C54 H44 Cl2 F6 O6 P4 Pd2 S2'
_chemical_formula_weight         1374.59
_chemical_name_common            '[(dppen)Pd]2Cl2(OTf)2'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.939(13)
_cell_angle_beta                 99.110(13)
_cell_angle_gamma                95.102(13)
_cell_formula_units_Z            2
_cell_length_a                   9.1915(9)
_cell_length_b                   13.5486(15)
_cell_length_c                   23.500(3)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      1.9
_cell_volume                     2843.5(6)
_computing_cell_refinement       'CELL, Stoe-IPDS'
_computing_data_collection       'EXPOSE, Stoe-IPDS'
_computing_data_reduction        'INTEGRATE, Stoe-IPDS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       'rotation, phi incr. 1.0'
_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  0.0922
_diffrn_reflns_av_sigmaI/netI    0.1874
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29230
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'FACEIT, Stoe-IPDS'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0130P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                5125
_reflns_number_total             10291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035447ysi20040211_051635_3.cif
_cod_data_source_block           (dppen)PdCl
_cod_original_cell_volume        2843.5(5)
_cod_database_code               4311013
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pd1 Pd 0.55205(5) 0.87348(4) 0.26797(2) 0.02196(13) Uani 1 1 d . . .
Pd2 Pd 0.33807(5) 0.64622(4) 0.25972(2) 0.02212(13) Uani 1 1 d . . .
Cl1 Cl 0.33447(18) 0.78226(11) 0.20314(7) 0.0317(4) Uani 1 1 d . . .
Cl2 Cl 0.50835(18) 0.75774(12) 0.33467(7) 0.0327(4) Uani 1 1 d . . .
P1 P 0.59629(18) 0.98072(12) 0.20698(7) 0.0248(4) Uani 1 1 d . . .
P2 P 0.74642(19) 0.96178(12) 0.32824(7) 0.0249(4) Uani 1 1 d . . .
C1 C 0.7429(7) 1.0761(4) 0.2443(3) 0.0305(16) Uani 1 1 d . . .
H1 H 0.7711 1.1299 0.2264 0.037 Uiso 1 1 calc R . .
C2 C 0.8089(7) 1.0690(4) 0.2967(3) 0.0278(15) Uani 1 1 d . . .
H2 H 0.8848 1.1169 0.3170 0.033 Uiso 1 1 calc R . .
C3 C 0.4352(7) 1.0429(4) 0.1852(3) 0.0298(16) Uani 1 1 d . . .
C4 C 0.3372(8) 1.0606(5) 0.2235(3) 0.046(2) Uani 1 1 d . . .
H4 H 0.3519 1.0369 0.2590 0.055 Uiso 1 1 calc R . .
C5 C 0.2168(9) 1.1136(6) 0.2093(4) 0.059(2) Uani 1 1 d . . .
H5 H 0.1523 1.1270 0.2354 0.070 Uiso 1 1 calc R . .
C6 C 0.1954(10) 1.1454(6) 0.1567(4) 0.066(3) Uani 1 1 d . . .
H6 H 0.1146 1.1800 0.1467 0.079 Uiso 1 1 calc R . .
C7 C 0.2882(11) 1.1281(7) 0.1186(4) 0.075(3) Uani 1 1 d . . .
H7 H 0.2698 1.1501 0.0826 0.090 Uiso 1 1 calc R . .
C8 C 0.4113(8) 1.0777(5) 0.1322(3) 0.051(2) Uani 1 1 d . . .
H8 H 0.4767 1.0675 0.1060 0.062 Uiso 1 1 calc R . .
C9 C 0.6599(7) 0.9208(4) 0.1442(3) 0.0303(16) Uani 1 1 d . . .
C10 C 0.5631(8) 0.8611(5) 0.0985(3) 0.0400(18) Uani 1 1 d . . .
H10 H 0.4618 0.8553 0.0990 0.048 Uiso 1 1 calc R . .
C11 C 0.6160(10) 0.8104(6) 0.0523(3) 0.055(2) Uani 1 1 d . . .
H11 H 0.5500 0.7711 0.0218 0.066 Uiso 1 1 calc R . .
C12 C 0.7657(10) 0.8178(5) 0.0512(3) 0.053(2) Uani 1 1 d . . .
H12 H 0.8012 0.7815 0.0208 0.063 Uiso 1 1 calc R . .
C13 C 0.8633(9) 0.8791(6) 0.0954(3) 0.052(2) Uani 1 1 d . . .
H13 H 0.9640 0.8867 0.0938 0.062 Uiso 1 1 calc R . .
C14 C 0.8112(8) 0.9287(5) 0.1417(3) 0.0408(18) Uani 1 1 d . . .
H14 H 0.8779 0.9682 0.1719 0.049 Uiso 1 1 calc R . .
C15 C 0.7025(7) 1.0123(4) 0.3977(3) 0.0298(16) Uani 1 1 d . . .
C16 C 0.5869(8) 1.0726(5) 0.3981(3) 0.0409(19) Uani 1 1 d . . .
H16 H 0.5317 1.0832 0.3632 0.049 Uiso 1 1 calc R . .
C17 C 0.5549(9) 1.1163(6) 0.4509(3) 0.057(2) Uani 1 1 d . . .
H17 H 0.4794 1.1577 0.4513 0.068 Uiso 1 1 calc R . .
C18 C 0.6324(9) 1.0995(6) 0.5016(3) 0.050(2) Uani 1 1 d . . .
H18 H 0.6091 1.1292 0.5367 0.061 Uiso 1 1 calc R . .
C19 C 0.7441(9) 1.0398(5) 0.5026(3) 0.050(2) Uani 1 1 d . . .
H19 H 0.7951 1.0276 0.5380 0.060 Uiso 1 1 calc R . .
C20 C 0.7806(8) 0.9979(5) 0.4513(3) 0.0426(19) Uani 1 1 d . . .
H20 H 0.8591 0.9590 0.4521 0.051 Uiso 1 1 calc R . .
C21 C 0.9023(7) 0.8902(4) 0.3418(3) 0.0261(15) Uani 1 1 d . . .
C22 C 0.8898(7) 0.8073(5) 0.3697(3) 0.0391(18) Uani 1 1 d . . .
H22 H 0.8002 0.7882 0.3810 0.047 Uiso 1 1 calc R . .
C23 C 1.0072(8) 0.7526(5) 0.3813(3) 0.0440(19) Uani 1 1 d . . .
H23 H 0.9969 0.6965 0.3997 0.053 Uiso 1 1 calc R . .
C24 C 1.1395(8) 0.7820(5) 0.3655(3) 0.0380(18) Uani 1 1 d . . .
H24 H 1.2197 0.7461 0.3739 0.046 Uiso 1 1 calc R . .
C25 C 1.1554(8) 0.8624(5) 0.3379(3) 0.0419(18) Uani 1 1 d . . .
H25 H 1.2459 0.8808 0.3271 0.050 Uiso 1 1 calc R . .
C26 C 1.0372(7) 0.9176(5) 0.3255(3) 0.0344(16) Uani 1 1 d . . .
H26 H 1.0484 0.9729 0.3064 0.041 Uiso 1 1 calc R . .
P3 P 0.17021(18) 0.54263(12) 0.19425(7) 0.0232(4) Uani 1 1 d . . .
P4 P 0.35431(18) 0.51586(12) 0.30857(7) 0.0241(4) Uani 1 1 d . . .
C27 C 0.1384(7) 0.4261(4) 0.2215(3) 0.0272(15) Uani 1 1 d . . .
H27 H 0.0696 0.3745 0.2001 0.033 Uiso 1 1 calc R . .
C28 C 0.2151(7) 0.4154(4) 0.2726(3) 0.0266(15) Uani 1 1 d . . .
H28 H 0.1975 0.3579 0.2892 0.032 Uiso 1 1 calc R . .
C29 C -0.0107(6) 0.5873(4) 0.1813(2) 0.0233(14) Uani 1 1 d . . .
C30 C -0.1236(7) 0.5261(5) 0.1421(3) 0.0384(18) Uani 1 1 d . . .
H30 H -0.1032 0.4672 0.1210 0.046 Uiso 1 1 calc R . .
C31 C -0.2662(8) 0.5535(5) 0.1347(3) 0.0452(19) Uani 1 1 d . . .
H31 H -0.3421 0.5117 0.1094 0.054 Uiso 1 1 calc R . .
C32 C -0.2965(8) 0.6414(5) 0.1642(3) 0.0402(18) Uani 1 1 d . . .
H32 H -0.3918 0.6605 0.1584 0.048 Uiso 1 1 calc R . .
C33 C -0.1842(8) 0.7014(5) 0.2024(3) 0.0402(18) Uani 1 1 d . . .
H33 H -0.2044 0.7607 0.2232 0.048 Uiso 1 1 calc R . .
C34 C -0.0423(7) 0.6748(4) 0.2105(3) 0.0343(17) Uani 1 1 d . . .
H34 H 0.0327 0.7168 0.2361 0.041 Uiso 1 1 calc R . .
C35 C 0.2298(7) 0.5094(5) 0.1257(3) 0.0279(15) Uani 1 1 d . . .
C36 C 0.1975(9) 0.5636(5) 0.0797(3) 0.048(2) Uani 1 1 d . . .
H36 H 0.1415 0.6172 0.0837 0.058 Uiso 1 1 calc R . .
C37 C 0.2486(11) 0.5374(6) 0.0289(3) 0.066(3) Uani 1 1 d . . .
H37 H 0.2274 0.5734 -0.0017 0.079 Uiso 1 1 calc R . .
C38 C 0.3310(10) 0.4581(7) 0.0228(3) 0.062(2) Uani 1 1 d . . .
H38 H 0.3626 0.4400 -0.0125 0.075 Uiso 1 1 calc R . .
C39 C 0.3675(8) 0.4054(6) 0.0675(4) 0.056(2) Uani 1 1 d . . .
H39 H 0.4260 0.3532 0.0632 0.067 Uiso 1 1 calc R . .
C40 C 0.3170(7) 0.4301(5) 0.1188(3) 0.0394(18) Uani 1 1 d . . .
H40 H 0.3407 0.3941 0.1493 0.047 Uiso 1 1 calc R . .
C41 C 0.5305(7) 0.4656(5) 0.3089(3) 0.0286(16) Uani 1 1 d . . .
C42 C 0.5635(8) 0.3855(5) 0.3356(3) 0.048(2) Uani 1 1 d . . .
H42 H 0.4958 0.3582 0.3562 0.058 Uiso 1 1 calc R . .
C43 C 0.6936(8) 0.3437(5) 0.3330(3) 0.049(2) Uani 1 1 d . . .
H43 H 0.7131 0.2889 0.3517 0.059 Uiso 1 1 calc R . .
C44 C 0.7907(9) 0.3819(6) 0.3040(4) 0.067(3) Uani 1 1 d . . .
H44 H 0.8762 0.3517 0.2999 0.080 Uiso 1 1 calc R . .
C45 C 0.7654(11) 0.4644(9) 0.2804(5) 0.131(6) Uani 1 1 d . . .
H45 H 0.8379 0.4940 0.2626 0.157 Uiso 1 1 calc R . .
C46 C 0.6340(10) 0.5071(8) 0.2816(5) 0.099(4) Uani 1 1 d . . .
H46 H 0.6173 0.5634 0.2640 0.119 Uiso 1 1 calc R . .
C47 C 0.3274(7) 0.5430(4) 0.3830(3) 0.0252(15) Uani 1 1 d . . .
C48 C 0.4428(8) 0.5847(5) 0.4282(3) 0.0398(18) Uani 1 1 d . . .
H48 H 0.5388 0.5952 0.4207 0.048 Uiso 1 1 calc R . .
C49 C 0.4150(11) 0.6102(5) 0.4836(3) 0.055(2) Uani 1 1 d . . .
H49 H 0.4927 0.6375 0.5136 0.066 Uiso 1 1 calc R . .
C50 C 0.2740(11) 0.5960(6) 0.4953(3) 0.057(2) Uani 1 1 d . . .
H50 H 0.2555 0.6148 0.5328 0.069 Uiso 1 1 calc R . .
C51 C 0.1609(9) 0.5540(5) 0.4516(3) 0.051(2) Uani 1 1 d . . .
H51 H 0.0656 0.5429 0.4597 0.061 Uiso 1 1 calc R . .
C52 C 0.1856(8) 0.5278(5) 0.3955(3) 0.0399(18) Uani 1 1 d . . .
H52 H 0.1070 0.5000 0.3660 0.048 Uiso 1 1 calc R . .
S1 S 0.7980(2) 0.23534(14) 0.08856(8) 0.0436(5) Uani 1 1 d . . .
O1 O 0.7898(8) 0.1790(5) 0.1331(3) 0.099(2) Uani 1 1 d . . .
O2 O 0.6751(6) 0.2854(4) 0.0695(2) 0.0642(16) Uani 1 1 d . . .
O3 O 0.9401(6) 0.2951(4) 0.0956(3) 0.085(2) Uani 1 1 d . . .
C53 C 0.8079(10) 0.1436(7) 0.0263(4) 0.062(2) Uani 1 1 d . . .
F1 F 0.9253(6) 0.0930(4) 0.0346(2) 0.0928(18) Uani 1 1 d . . .
F2 F 0.8082(7) 0.1823(4) -0.0219(2) 0.1010(19) Uani 1 1 d . . .
F3 F 0.6870(7) 0.0756(4) 0.0141(3) 0.109(2) Uani 1 1 d . . .
S2 S 0.1796(2) 0.22522(14) 0.38814(9) 0.0463(5) Uani 1 1 d . . .
O4 O 0.0639(6) 0.2513(4) 0.3472(3) 0.084(2) Uani 1 1 d . . .
O5 O 0.3112(5) 0.2927(4) 0.3991(2) 0.0548(14) Uani 1 1 d . . .
O6 O 0.1983(8) 0.1225(4) 0.3804(3) 0.101(2) Uani 1 1 d . . .
C54 C 0.1156(12) 0.2441(8) 0.4563(5) 0.084(3) Uani 1 1 d . . .
F4 F 0.0879(10) 0.3336(6) 0.4705(4) 0.168(4) Uani 1 1 d . . .
F5 F -0.0003(9) 0.1855(7) 0.4565(4) 0.193(4) Uani 1 1 d . . .
F6 F 0.2210(8) 0.2255(5) 0.5000(2) 0.117(2) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'
O O 0.0106 0.0060 '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
P2 Pd1 P1 85.08(6) . . ?
P2 Pd1 Cl2 94.12(6) . . ?
P1 Pd1 Cl2 179.08(6) . . ?
P2 Pd1 Cl1 177.84(7) . . ?
P1 Pd1 Cl1 94.40(6) . . ?
Cl2 Pd1 Cl1 86.42(5) . . ?
P3 Pd2 P4 85.15(6) . . ?
P3 Pd2 Cl2 176.36(7) . . ?
P4 Pd2 Cl2 93.43(6) . . ?
P3 Pd2 Cl1 94.68(6) . . ?
P4 Pd2 Cl1 175.75(7) . . ?
Cl2 Pd2 Cl1 86.98(5) . . ?
Pd2 Cl1 Pd1 91.27(5) . . ?
Pd2 Cl2 Pd1 91.84(6) . . ?
C9 P1 C1 106.8(3) . . ?
C9 P1 C3 110.4(3) . . ?
C1 P1 C3 107.5(3) . . ?
C9 P1 Pd1 111.90(19) . . ?
C1 P1 Pd1 108.4(2) . . ?
C3 P1 Pd1 111.6(2) . . ?
C15 P2 C2 105.7(3) . . ?
C15 P2 C21 108.0(3) . . ?
C2 P2 C21 107.4(3) . . ?
C15 P2 Pd1 113.0(2) . . ?
C2 P2 Pd1 109.39(19) . . ?
C21 P2 Pd1 113.0(2) . . ?
C2 C1 P1 119.6(5) . . ?
C1 C2 P2 117.1(5) . . ?
C8 C3 C4 119.2(6) . . ?
C8 C3 P1 121.5(6) . . ?
C4 C3 P1 119.3(5) . . ?
C3 C4 C5 120.6(7) . . ?
C6 C5 C4 118.7(8) . . ?
C7 C6 C5 121.6(7) . . ?
C6 C7 C8 120.9(7) . . ?
C3 C8 C7 119.0(8) . . ?
C10 C9 C14 118.1(6) . . ?
C10 C9 P1 121.7(5) . . ?
C14 C9 P1 120.1(5) . . ?
C11 C10 C9 120.6(7) . . ?
C12 C11 C10 120.3(7) . . ?
C11 C12 C13 119.9(7) . . ?
C14 C13 C12 119.8(7) . . ?
C13 C14 C9 121.2(7) . . ?
C16 C15 C20 117.9(6) . . ?
C16 C15 P2 118.1(5) . . ?
C20 C15 P2 123.9(5) . . ?
C17 C16 C15 119.5(6) . . ?
C18 C17 C16 120.5(7) . . ?
C17 C18 C19 121.3(7) . . ?
C20 C19 C18 119.4(7) . . ?
C19 C20 C15 121.3(7) . . ?
C22 C21 C26 118.4(6) . . ?
C22 C21 P2 120.2(5) . . ?
C26 C21 P2 121.4(5) . . ?
C21 C22 C23 121.3(7) . . ?
C24 C23 C22 119.1(7) . . ?
C25 C24 C23 121.1(6) . . ?
C24 C25 C26 120.3(7) . . ?
C25 C26 C21 119.8(6) . . ?
C35 P3 C27 105.4(3) . . ?
C35 P3 C29 109.2(3) . . ?
C27 P3 C29 105.0(3) . . ?
C35 P3 Pd2 113.6(2) . . ?
C27 P3 Pd2 108.9(2) . . ?
C29 P3 Pd2 114.0(2) . . ?
C47 P4 C28 107.3(3) . . ?
C47 P4 C41 107.7(3) . . ?
C28 P4 C41 105.9(3) . . ?
C47 P4 Pd2 114.20(19) . . ?
C28 P4 Pd2 109.15(18) . . ?
C41 P4 Pd2 112.2(2) . . ?
C28 C27 P3 118.7(5) . . ?
C27 C28 P4 117.6(4) . . ?
C34 C29 C30 119.1(6) . . ?
C34 C29 P3 122.8(5) . . ?
C30 C29 P3 118.0(4) . . ?
C31 C30 C29 119.8(6) . . ?
C32 C31 C30 120.5(6) . . ?
C33 C32 C31 119.2(6) . . ?
C32 C33 C34 120.9(6) . . ?
C29 C34 C33 120.5(6) . . ?
C36 C35 C40 118.8(6) . . ?
C36 C35 P3 121.7(5) . . ?
C40 C35 P3 119.5(5) . . ?
C37 C36 C35 119.7(7) . . ?
C36 C37 C38 120.4(7) . . ?
C39 C38 C37 121.3(8) . . ?
C38 C39 C40 119.3(8) . . ?
C39 C40 C35 120.5(7) . . ?
C46 C41 C42 117.7(7) . . ?
C46 C41 P4 120.2(5) . . ?
C42 C41 P4 122.1(5) . . ?
C41 C42 C43 122.2(7) . . ?
C44 C43 C42 119.5(7) . . ?
C43 C44 C45 119.6(8) . . ?
C44 C45 C46 121.8(8) . . ?
C41 C46 C45 119.0(7) . . ?
C52 C47 C48 118.7(6) . . ?
C52 C47 P4 119.0(5) . . ?
C48 C47 P4 122.3(5) . . ?
C49 C48 C47 120.1(7) . . ?
C48 C49 C50 120.7(7) . . ?
C51 C50 C49 119.5(7) . . ?
C50 C51 C52 121.0(8) . . ?
C51 C52 C47 120.0(7) . . ?
O1 S1 O2 118.5(4) . . ?
O1 S1 O3 112.4(4) . . ?
O2 S1 O3 114.3(3) . . ?
O1 S1 C53 103.9(4) . . ?
O2 S1 C53 104.0(4) . . ?
O3 S1 C53 101.0(4) . . ?
F2 C53 F1 108.6(8) . . ?
F2 C53 F3 104.2(7) . . ?
F1 C53 F3 106.9(7) . . ?
F2 C53 S1 113.1(6) . . ?
F1 C53 S1 112.8(6) . . ?
F3 C53 S1 110.7(7) . . ?
O6 S2 O5 116.1(4) . . ?
O6 S2 O4 114.1(4) . . ?
O5 S2 O4 114.2(3) . . ?
O6 S2 C54 103.1(5) . . ?
O5 S2 C54 102.3(4) . . ?
O4 S2 C54 104.8(5) . . ?
F4 C54 F5 108.0(11) . . ?
F4 C54 F6 106.5(10) . . ?
F5 C54 F6 106.7(9) . . ?
F4 C54 S2 112.8(7) . . ?
F5 C54 S2 112.2(9) . . ?
F6 C54 S2 110.3(7) . . ?
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 P2 2.2315(18) . ?
Pd1 P1 2.2328(17) . ?
Pd1 Cl2 2.4172(16) . ?
Pd1 Cl1 2.4338(17) . ?
Pd2 P3 2.2325(18) . ?
Pd2 P4 2.2389(16) . ?
Pd2 Cl2 2.4096(17) . ?
Pd2 Cl1 2.4166(16) . ?
P1 C9 1.790(7) . ?
P1 C1 1.805(6) . ?
P1 C3 1.808(6) . ?
P2 C15 1.802(7) . ?
P2 C2 1.809(6) . ?
P2 C21 1.812(6) . ?
C1 C2 1.303(7) . ?
C3 C8 1.384(8) . ?
C3 C4 1.383(9) . ?
C4 C5 1.394(9) . ?
C5 C6 1.356(10) . ?
C6 C7 1.343(11) . ?
C7 C8 1.390(10) . ?
C9 C10 1.389(8) . ?
C9 C14 1.397(9) . ?
C10 C11 1.381(10) . ?
C11 C12 1.375(10) . ?
C12 C13 1.381(9) . ?
C13 C14 1.371(9) . ?
C15 C16 1.397(9) . ?
C15 C20 1.395(8) . ?
C16 C17 1.385(10) . ?
C17 C18 1.349(9) . ?
C18 C19 1.362(9) . ?
C19 C20 1.365(9) . ?
C21 C22 1.383(8) . ?
C21 C26 1.388(9) . ?
C22 C23 1.376(8) . ?
C23 C24 1.368(9) . ?
C24 C25 1.350(9) . ?
C25 C26 1.390(8) . ?
P3 C35 1.794(6) . ?
P3 C27 1.800(6) . ?
P3 C29 1.815(6) . ?
P4 C47 1.798(6) . ?
P4 C28 1.799(6) . ?
P4 C41 1.811(6) . ?
C27 C28 1.325(7) . ?
C29 C34 1.364(8) . ?
C29 C30 1.396(8) . ?
C30 C31 1.384(9) . ?
C31 C32 1.367(9) . ?
C32 C33 1.375(9) . ?
C33 C34 1.374(9) . ?
C35 C36 1.398(8) . ?
C35 C40 1.403(9) . ?
C36 C37 1.364(10) . ?
C37 C38 1.373(11) . ?
C38 C39 1.366(10) . ?
C39 C40 1.369(10) . ?
C41 C46 1.352(10) . ?
C41 C42 1.360(8) . ?
C42 C43 1.375(9) . ?
C43 C44 1.319(10) . ?
C44 C45 1.336(10) . ?
C45 C46 1.388(11) . ?
C47 C52 1.385(9) . ?
C47 C48 1.393(8) . ?
C48 C49 1.370(10) . ?
C49 C50 1.370(11) . ?
C50 C51 1.362(10) . ?
C51 C52 1.376(9) . ?
S1 O1 1.386(5) . ?
S1 O2 1.413(5) . ?
S1 O3 1.447(6) . ?
S1 C53 1.804(9) . ?
C53 F2 1.313(9) . ?
C53 F1 1.332(9) . ?
C53 F3 1.345(9) . ?
S2 O6 1.408(5) . ?
S2 O5 1.416(5) . ?
S2 O4 1.421(5) . ?
S2 C54 1.786(11) . ?
C54 F4 1.271(11) . ?
C54 F5 1.272(10) . ?
C54 F6 1.362(11) . ?
