#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:25:53 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/75/4087505.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_4087505
loop_
_publ_author_name
'Munjanja, Lloyd'
'Brennessel, William W.'
'Jones, William D.'
_publ_section_title
;
 Room-Temperature Carbon--Sulfur Bond Activation by a Reactive (dippe)Pd
 Fragment
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1716
_journal_paper_doi               10.1021/acs.organomet.5b00194
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C26 H40 P2 Pd S2, 0.25(C6 H6)'
_chemical_formula_sum            'C27.5 H41.5 P2 Pd S2'
_chemical_formula_weight         604.56
_chemical_name_common            jonlm05
_chemical_name_systematic
; 
 (dippe)Pd(thianthrene)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                103.038(2)
_cell_angle_beta                 103.999(2)
_cell_angle_gamma                101.001(2)
_cell_formula_units_Z            4
_cell_length_a                   10.8988(9)
_cell_length_b                   15.1108(13)
_cell_length_c                   19.0889(16)
_cell_measurement_reflns_used    3959
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      2.33
_cell_volume                     2869.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71889
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        36.320
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         1.982
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.7068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         27346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0350P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17474
_reflns_number_total             27346
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00194_si_002.cif
_cod_data_source_block           9
_cod_database_code               4087505
_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. 
;
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pd1 Pd 0.87100(2) 0.74365(2) 0.22184(2) 0.01573(4) Uani 1 1 d . .
S1 S 0.90713(5) 0.87721(4) 0.32317(3) 0.02267(11) Uani 1 1 d . .
S2 S 1.17623(6) 0.79526(4) 0.29805(4) 0.02409(12) Uani 1 1 d . .
P1 P 0.81768(6) 0.61665(4) 0.12184(3) 0.01907(11) Uani 1 1 d . .
P2 P 0.71892(5) 0.65869(4) 0.26400(3) 0.01823(11) Uani 1 1 d . .
C1 C 0.9995(2) 0.81842(14) 0.18009(12) 0.0177(4) Uani 1 1 d . .
C2 C 1.1314(2) 0.83789(15) 0.21801(13) 0.0194(4) Uani 1 1 d . .
C3 C 1.1810(2) 0.89283(16) 0.37155(13) 0.0213(4) Uani 1 1 d . .
C4 C 1.0704(2) 0.92524(15) 0.37917(12) 0.0199(4) Uani 1 1 d . .
C5 C 0.9665(2) 0.85389(15) 0.11845(13) 0.0204(4) Uani 1 1 d . .
H5 H 0.8768 0.8428 0.0916 0.024 Uiso 1 1 calc R U
C6 C 1.0621(2) 0.90511(16) 0.09557(14) 0.0255(5) Uani 1 1 d . .
H6 H 1.0371 0.9284 0.0534 0.031 Uiso 1 1 calc R U
C7 C 1.1934(2) 0.92227(17) 0.13409(15) 0.0284(5) Uani 1 1 d . .
H7 H 1.2587 0.9566 0.1182 0.034 Uiso 1 1 calc R U
C8 C 1.2285(2) 0.88930(17) 0.19547(14) 0.0259(5) Uani 1 1 d . .
H8 H 1.3182 0.9013 0.2226 0.031 Uiso 1 1 calc R U
C9 C 1.3026(2) 0.93602(18) 0.42500(14) 0.0270(5) Uani 1 1 d . .
H9 H 1.3760 0.9130 0.4194 0.032 Uiso 1 1 calc R U
C10 C 1.3192(2) 1.01125(19) 0.48572(14) 0.0314(6) Uani 1 1 d . .
H10 H 1.4028 1.0395 0.5219 0.038 Uiso 1 1 calc R U
C11 C 1.2125(3) 1.04517(18) 0.49336(14) 0.0293(5) Uani 1 1 d . .
H11 H 1.2224 1.0974 0.5348 0.035 Uiso 1 1 calc R U
C12 C 1.0913(2) 1.00300(16) 0.44065(13) 0.0233(4) Uani 1 1 d . .
H12 H 1.0194 1.0278 0.4464 0.028 Uiso 1 1 calc R U
C13 C 0.7054(2) 0.51869(15) 0.13645(13) 0.0229(4) Uani 1 1 d . .
H13A H 0.6456 0.4784 0.0869 0.027 Uiso 1 1 calc R U
H13B H 0.7574 0.4798 0.1594 0.027 Uiso 1 1 calc R U
C14 C 0.6238(2) 0.55238(15) 0.18712(13) 0.0212(4) Uani 1 1 d . .
H14A H 0.5926 0.5018 0.2087 0.025 Uiso 1 1 calc R U
H14B H 0.5461 0.5658 0.1564 0.025 Uiso 1 1 calc R U
C15 C 0.9478(2) 0.56316(16) 0.10051(14) 0.0268(5) Uani 1 1 d . .
H15 H 0.9044 0.4992 0.0644 0.032 Uiso 1 1 calc R U
C16 C 1.0370(2) 0.55062(18) 0.17044(16) 0.0315(6) Uani 1 1 d . .
H16A H 1.1038 0.5212 0.1566 0.047 Uiso 1 1 calc R U
H16B H 0.9849 0.5104 0.1922 0.047 Uiso 1 1 calc R U
H16C H 1.0796 0.6122 0.2075 0.047 Uiso 1 1 calc R U
C17 C 1.0295(3) 0.61978(18) 0.06206(16) 0.0331(6) Uani 1 1 d . .
H17A H 1.1002 0.5910 0.0540 0.050 Uiso 1 1 calc R U
H17B H 1.0671 0.6847 0.0943 0.050 Uiso 1 1 calc R U
H17C H 0.9732 0.6196 0.0135 0.050 Uiso 1 1 calc R U
C18 C 0.7333(2) 0.63341(16) 0.03174(13) 0.0257(5) Uani 1 1 d . .
H18 H 0.7985 0.6797 0.0201 0.031 Uiso 1 1 calc R U
C19 C 0.6211(2) 0.6782(2) 0.03935(16) 0.0349(6) Uani 1 1 d . .
H19A H 0.5849 0.6939 -0.0072 0.052 Uiso 1 1 calc R U
H19B H 0.6539 0.7357 0.0817 0.052 Uiso 1 1 calc R U
H19C H 0.5525 0.6339 0.0484 0.052 Uiso 1 1 calc R U
C20 C 0.6872(3) 0.54556(19) -0.03476(15) 0.0391(7) Uani 1 1 d . .
H20A H 0.6476 0.5612 -0.0807 0.059 Uiso 1 1 calc R U
H20B H 0.6222 0.4981 -0.0260 0.059 Uiso 1 1 calc R U
H20C H 0.7620 0.5207 -0.0405 0.059 Uiso 1 1 calc R U
C21 C 0.7847(2) 0.61427(17) 0.34386(13) 0.0243(5) Uani 1 1 d . .
H21 H 0.7115 0.5670 0.3485 0.029 Uiso 1 1 calc R U
C22 C 0.8896(2) 0.56501(18) 0.32853(15) 0.0301(5) Uani 1 1 d . .
H22A H 0.9321 0.5490 0.3737 0.045 Uiso 1 1 calc R U
H22B H 0.9551 0.6070 0.3154 0.045 Uiso 1 1 calc R U
H22C H 0.8489 0.5074 0.2867 0.045 Uiso 1 1 calc R U
C23 C 0.8399(3) 0.6926(2) 0.41783(14) 0.0360(6) Uani 1 1 d . .
H23A H 0.8742 0.6664 0.4588 0.054 Uiso 1 1 calc R U
H23B H 0.7703 0.7211 0.4282 0.054 Uiso 1 1 calc R U
H23C H 0.9106 0.7405 0.4141 0.054 Uiso 1 1 calc R U
C24 C 0.5953(2) 0.71717(18) 0.28937(15) 0.0274(5) Uani 1 1 d . .
H24 H 0.6426 0.7715 0.3352 0.033 Uiso 1 1 calc R U
C25 C 0.5342(3) 0.75774(19) 0.22722(17) 0.0352(6) Uani 1 1 d . .
H25A H 0.4790 0.7965 0.2448 0.053 Uiso 1 1 calc R U
H25B H 0.4807 0.7063 0.1825 0.053 Uiso 1 1 calc R U
H25C H 0.6037 0.7965 0.2145 0.053 Uiso 1 1 calc R U
C26 C 0.4892(3) 0.6546(2) 0.30972(19) 0.0421(7) Uani 1 1 d . .
H26A H 0.4265 0.6898 0.3217 0.063 Uiso 1 1 calc R U
H26B H 0.5298 0.6354 0.3536 0.063 Uiso 1 1 calc R U
H26C H 0.4434 0.5987 0.2669 0.063 Uiso 1 1 calc R U
Pd2 Pd 0.70614(2) 0.23378(2) 0.25947(2) 0.01608(4) Uani 1 1 d . .
S3 S 0.56960(5) 0.33763(4) 0.26718(3) 0.02109(11) Uani 1 1 d . .
S4 S 0.46087(5) 0.12604(4) 0.12569(3) 0.02294(11) Uani 1 1 d . .
P3 P 0.86525(5) 0.15680(4) 0.26133(3) 0.01983(11) Uani 1 1 d . .
P4 P 0.71204(5) 0.21553(4) 0.37747(3) 0.01985(11) Uani 1 1 d . .
C27 C 0.7021(2) 0.24290(15) 0.15366(13) 0.0197(4) Uani 1 1 d . .
C28 C 0.5882(2) 0.18807(16) 0.09736(13) 0.0214(4) Uani 1 1 d . .
C29 C 0.3690(2) 0.21091(16) 0.13998(13) 0.0209(4) Uani 1 1 d . .
C30 C 0.4174(2) 0.29644(15) 0.19766(12) 0.0187(4) Uani 1 1 d . .
C31 C 0.7982(2) 0.29306(16) 0.13043(15) 0.0263(5) Uani 1 1 d . .
H31 H 0.8757 0.3335 0.1672 0.032 Uiso 1 1 calc R U
C32 C 0.7833(3) 0.2853(2) 0.05477(17) 0.0364(7) Uani 1 1 d . .
H32 H 0.8506 0.3203 0.0406 0.044 Uiso 1 1 calc R U
C33 C 0.6729(3) 0.2278(2) 0.00048(16) 0.0396(7) Uani 1 1 d . .
H33 H 0.6644 0.2215 -0.0512 0.048 Uiso 1 1 calc R U
C34 C 0.5729(3) 0.1787(2) 0.02145(15) 0.0338(6) Uani 1 1 d . .
H34 H 0.4951 0.1392 -0.0157 0.041 Uiso 1 1 calc R U
C35 C 0.2417(2) 0.18669(17) 0.09213(14) 0.0251(5) Uani 1 1 d . .
H35 H 0.2105 0.1283 0.0538 0.030 Uiso 1 1 calc R U
C36 C 0.1590(2) 0.24537(18) 0.09880(14) 0.0285(5) Uani 1 1 d . .
H36 H 0.0723 0.2278 0.0657 0.034 Uiso 1 1 calc R U
C37 C 0.2059(2) 0.33000(18) 0.15472(15) 0.0279(5) Uani 1 1 d . .
H37 H 0.1507 0.3711 0.1603 0.033 Uiso 1 1 calc R U
C38 C 0.3317(2) 0.35551(16) 0.20257(14) 0.0231(5) Uani 1 1 d . .
H38 H 0.3618 0.4146 0.2400 0.028 Uiso 1 1 calc R U
C39 C 0.8963(2) 0.11807(16) 0.34702(13) 0.0246(5) Uani 1 1 d . .
H39A H 0.8463 0.0517 0.3342 0.030 Uiso 1 1 calc R U
H39B H 0.9904 0.1207 0.3646 0.030 Uiso 1 1 calc R U
C40 C 0.8593(2) 0.17641(17) 0.41171(13) 0.0253(5) Uani 1 1 d . .
H40A H 0.9333 0.2321 0.4407 0.030 Uiso 1 1 calc R U
H40B H 0.8437 0.1382 0.4461 0.030 Uiso 1 1 calc R U
C41 C 0.8413(2) 0.04775(16) 0.18660(14) 0.0261(5) Uani 1 1 d . .
H41 H 0.9105 0.0166 0.2053 0.031 Uiso 1 1 calc R U
C42 C 0.7091(2) -0.02032(17) 0.17250(15) 0.0303(5) Uani 1 1 d . .
H42A H 0.7015 -0.0795 0.1357 0.045 Uiso 1 1 calc R U
H42B H 0.6386 0.0074 0.1529 0.045 Uiso 1 1 calc R U
H42C H 0.7023 -0.0326 0.2198 0.045 Uiso 1 1 calc R U
C43 C 0.8570(3) 0.06571(18) 0.11300(15) 0.0313(5) Uani 1 1 d . .
H43A H 0.8417 0.0055 0.0754 0.047 Uiso 1 1 calc R U
H43B H 0.9458 0.1038 0.1222 0.047 Uiso 1 1 calc R U
H43C H 0.7934 0.0993 0.0944 0.047 Uiso 1 1 calc R U
C44 C 1.0233(2) 0.23121(17) 0.26568(15) 0.0261(5) Uani 1 1 d . .
H44 H 1.0123 0.2446 0.2159 0.031 Uiso 1 1 calc R U
C45 C 1.0576(2) 0.32589(18) 0.32542(17) 0.0362(6) Uani 1 1 d . .
H45A H 1.1360 0.3673 0.3225 0.054 Uiso 1 1 calc R U
H45B H 1.0743 0.3160 0.3755 0.054 Uiso 1 1 calc R U
H45C H 0.9844 0.3549 0.3165 0.054 Uiso 1 1 calc R U
C46 C 1.1361(2) 0.1839(2) 0.27757(17) 0.0373(7) Uani 1 1 d . .
H46A H 1.2134 0.2231 0.2715 0.056 Uiso 1 1 calc R U
H46B H 1.1102 0.1220 0.2404 0.056 Uiso 1 1 calc R U
H46C H 1.1570 0.1764 0.3284 0.056 Uiso 1 1 calc R U
C47 C 0.5741(2) 0.12647(16) 0.38150(13) 0.0234(5) Uani 1 1 d . .
H47 H 0.5911 0.1234 0.4347 0.028 Uiso 1 1 calc R U
C48 C 0.5645(2) 0.02936(17) 0.33172(15) 0.0312(5) Uani 1 1 d . .
H48A H 0.4903 -0.0166 0.3344 0.047 Uiso 1 1 calc R U
H48B H 0.6456 0.0111 0.3493 0.047 Uiso 1 1 calc R U
H48C H 0.5515 0.0313 0.2795 0.047 Uiso 1 1 calc R U
C49 C 0.4460(2) 0.1533(2) 0.35936(18) 0.0397(7) Uani 1 1 d . .
H49A H 0.3747 0.1050 0.3622 0.059 Uiso 1 1 calc R U
H49B H 0.4284 0.1584 0.3078 0.059 Uiso 1 1 calc R U
H49C H 0.4521 0.2139 0.3939 0.059 Uiso 1 1 calc R U
C50 C 0.7246(2) 0.32102(17) 0.45191(14) 0.0268(5) Uani 1 1 d . .
H50 H 0.6405 0.3392 0.4374 0.032 Uiso 1 1 calc R U
C51 C 0.8336(3) 0.40329(17) 0.45386(15) 0.0319(6) Uani 1 1 d . .
H51A H 0.8322 0.4608 0.4895 0.048 Uiso 1 1 calc R U
H51B H 0.8195 0.4121 0.4035 0.048 Uiso 1 1 calc R U
H51C H 0.9186 0.3895 0.4698 0.048 Uiso 1 1 calc R U
C52 C 0.7403(3) 0.3069(2) 0.52992(15) 0.0388(7) Uani 1 1 d . .
H52A H 0.7477 0.3665 0.5661 0.058 Uiso 1 1 calc R U
H52B H 0.8195 0.2856 0.5453 0.058 Uiso 1 1 calc R U
H52C H 0.6638 0.2594 0.5284 0.058 Uiso 1 1 calc R U
C53 C 0.4387(3) 0.4301(2) 0.43337(16) 0.0363(6) Uani 1 1 d . .
H53 H 0.3962 0.3823 0.3871 0.044 Uiso 1 1 calc R U
C55 C 0.6099(3) 0.5666(2) 0.50740(19) 0.0462(8) Uani 1 1 d . .
H55 H 0.6858 0.6130 0.5118 0.055 Uiso 1 1 calc R U
C54 C 0.5498(3) 0.4964(2) 0.44092(18) 0.0443(7) Uani 1 1 d . .
H54 H 0.5855 0.4939 0.4000 0.053 Uiso 1 1 calc R U
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'
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'
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
C1 Pd1 P1 91.82(6) .
C1 Pd1 P2 177.43(6) .
P1 Pd1 P2 86.86(2) .
C1 Pd1 S1 90.52(6) .
P1 Pd1 S1 174.85(2) .
P2 Pd1 S1 90.63(2) .
C4 S1 Pd1 115.19(8) .
C3 S2 C2 100.90(10) .
C18 P1 C15 103.80(12) .
C18 P1 C13 106.50(11) .
C15 P1 C13 102.56(11) .
C18 P1 Pd1 114.58(8) .
C15 P1 Pd1 118.98(8) .
C13 P1 Pd1 109.15(8) .
C14 P2 C21 104.49(11) .
C14 P2 C24 104.71(11) .
C21 P2 C24 105.90(11) .
C14 P2 Pd1 108.08(7) .
C21 P2 Pd1 116.42(7) .
C24 P2 Pd1 116.05(8) .
C2 C1 C5 116.89(19) .
C2 C1 Pd1 116.79(16) .
C5 C1 Pd1 126.29(15) .
C1 C2 C8 122.1(2) .
C1 C2 S2 117.83(16) .
C8 C2 S2 120.06(17) .
C9 C3 C4 120.1(2) .
C9 C3 S2 115.81(18) .
C4 C3 S2 124.03(17) .
C12 C4 C3 116.7(2) .
C12 C4 S1 115.18(17) .
C3 C4 S1 128.09(17) .
C6 C5 C1 121.5(2) .
C6 C5 H5 119.3 .
C1 C5 H5 119.3 .
C7 C6 C5 120.2(2) .
C7 C6 H6 119.9 .
C5 C6 H6 119.9 .
C8 C7 C6 119.5(2) .
C8 C7 H7 120.3 .
C6 C7 H7 120.3 .
C7 C8 C2 119.8(2) .
C7 C8 H8 120.1 .
C2 C8 H8 120.1 .
C10 C9 C3 121.7(2) .
C10 C9 H9 119.2 .
C3 C9 H9 119.2 .
C9 C10 C11 119.1(2) .
C9 C10 H10 120.5 .
C11 C10 H10 120.5 .
C12 C11 C10 119.8(2) .
C12 C11 H11 120.1 .
C10 C11 H11 120.1 .
C11 C12 C4 122.6(2) .
C11 C12 H12 118.7 .
C4 C12 H12 118.7 .
C14 C13 P1 113.00(15) .
C14 C13 H13A 109.0 .
P1 C13 H13A 109.0 .
C14 C13 H13B 109.0 .
P1 C13 H13B 109.0 .
H13A C13 H13B 107.8 .
C13 C14 P2 111.70(14) .
C13 C14 H14A 109.3 .
P2 C14 H14A 109.3 .
C13 C14 H14B 109.3 .
P2 C14 H14B 109.3 .
H14A C14 H14B 107.9 .
C16 C15 C17 110.1(2) .
C16 C15 P1 112.02(17) .
C17 C15 P1 111.93(17) .
C16 C15 H15 107.5 .
C17 C15 H15 107.5 .
P1 C15 H15 107.5 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C15 C17 H17A 109.5 .
C15 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C15 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C20 C18 C19 111.1(2) .
C20 C18 P1 114.69(18) .
C19 C18 P1 110.89(17) .
C20 C18 H18 106.5 .
C19 C18 H18 106.5 .
P1 C18 H18 106.5 .
C18 C19 H19A 109.5 .
C18 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C18 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C18 C20 H20A 109.5 .
C18 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C18 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
C23 C21 C22 110.4(2) .
C23 C21 P2 111.83(17) .
C22 C21 P2 109.97(16) .
C23 C21 H21 108.2 .
C22 C21 H21 108.2 .
P2 C21 H21 108.2 .
C21 C22 H22A 109.5 .
C21 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C23 H23A 109.5 .
C21 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C21 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C25 C24 C26 110.8(2) .
C25 C24 P2 110.68(18) .
C26 C24 P2 114.01(18) .
C25 C24 H24 107.0 .
C26 C24 H24 107.0 .
P2 C24 H24 107.0 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C24 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C24 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C27 Pd2 P3 90.59(6) .
C27 Pd2 P4 177.00(6) .
P3 Pd2 P4 87.09(2) .
C27 Pd2 S3 89.73(6) .
P3 Pd2 S3 170.24(2) .
P4 Pd2 S3 92.87(2) .
C30 S3 Pd2 114.04(8) .
C29 S4 C28 101.19(10) .
C39 P3 C44 105.67(11) .
C39 P3 C41 102.61(11) .
C44 P3 C41 104.14(11) .
C39 P3 Pd2 108.79(8) .
C44 P3 Pd2 113.42(8) .
C41 P3 Pd2 120.79(8) .
C50 P4 C40 105.18(11) .
C50 P4 C47 104.19(11) .
C40 P4 C47 105.51(11) .
C50 P4 Pd2 117.07(8) .
C40 P4 Pd2 107.57(8) .
C47 P4 Pd2 116.25(8) .
C31 C27 C28 116.5(2) .
C31 C27 Pd2 129.13(18) .
C28 C27 Pd2 114.34(15) .
C34 C28 C27 122.4(2) .
C34 C28 S4 120.0(2) .
C27 C28 S4 117.55(17) .
C35 C29 C30 120.4(2) .
C35 C29 S4 116.23(18) .
C30 C29 S4 123.37(16) .
C29 C30 C38 116.6(2) .
C29 C30 S3 128.01(16) .
C38 C30 S3 115.31(17) .
C32 C31 C27 121.6(3) .
C32 C31 H31 119.2 .
C27 C31 H31 119.2 .
C33 C32 C31 120.6(2) .
C33 C32 H32 119.7 .
C31 C32 H32 119.7 .
C32 C33 C34 119.6(3) .
C32 C33 H33 120.2 .
C34 C33 H33 120.2 .
C28 C34 C33 119.2(3) .
C28 C34 H34 120.4 .
C33 C34 H34 120.4 .
C36 C35 C29 121.8(2) .
C36 C35 H35 119.1 .
C29 C35 H35 119.1 .
C37 C36 C35 118.4(2) .
C37 C36 H36 120.8 .
C35 C36 H36 120.8 .
C38 C37 C36 120.8(2) .
C38 C37 H37 119.6 .
C36 C37 H37 119.6 .
C37 C38 C30 122.0(2) .
C37 C38 H38 119.0 .
C30 C38 H38 119.0 .
C40 C39 P3 114.39(16) .
C40 C39 H39A 108.7 .
P3 C39 H39A 108.7 .
C40 C39 H39B 108.7 .
P3 C39 H39B 108.7 .
H39A C39 H39B 107.6 .
C39 C40 P4 112.02(16) .
C39 C40 H40A 109.2 .
P4 C40 H40A 109.2 .
C39 C40 H40B 109.2 .
P4 C40 H40B 109.2 .
H40A C40 H40B 107.9 .
C42 C41 C43 110.7(2) .
C42 C41 P3 110.89(17) .
C43 C41 P3 113.20(16) .
C42 C41 H41 107.2 .
C43 C41 H41 107.2 .
P3 C41 H41 107.2 .
C41 C42 H42A 109.5 .
C41 C42 H42B 109.5 .
H42A C42 H42B 109.5 .
C41 C42 H42C 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C41 C43 H43A 109.5 .
C41 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
C41 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
C45 C44 C46 110.9(2) .
C45 C44 P3 110.75(16) .
C46 C44 P3 113.86(17) .
C45 C44 H44 107.0 .
C46 C44 H44 107.0 .
P3 C44 H44 107.0 .
C44 C45 H45A 109.5 .
C44 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C44 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C44 C46 H46A 109.5 .
C44 C46 H46B 109.5 .
H46A C46 H46B 109.5 .
C44 C46 H46C 109.5 .
H46A C46 H46C 109.5 .
H46B C46 H46C 109.5 .
C49 C47 C48 110.6(2) .
C49 C47 P4 111.26(16) .
C48 C47 P4 110.88(16) .
C49 C47 H47 108.0 .
C48 C47 H47 108.0 .
P4 C47 H47 108.0 .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C47 C49 H49A 109.5 .
C47 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C47 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C52 C50 C51 111.2(2) .
C52 C50 P4 114.82(18) .
C51 C50 P4 110.41(17) .
C52 C50 H50 106.6 .
C51 C50 H50 106.6 .
P4 C50 H50 106.6 .
C50 C51 H51A 109.5 .
C50 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C50 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C50 C52 H52A 109.5 .
C50 C52 H52B 109.5 .
H52A C52 H52B 109.5 .
C50 C52 H52C 109.5 .
H52A C52 H52C 109.5 .
H52B C52 H52C 109.5 .
C55 C53 C54 119.3(3) 2_666
C55 C53 H53 120.4 2_666
C54 C53 H53 120.4 .
C53 C55 C54 120.4(3) 2_666
C53 C55 H55 119.8 2_666
C54 C55 H55 119.8 .
C53 C54 C55 120.3(3) .
C53 C54 H54 119.8 .
C55 C54 H54 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.053(2) .
Pd1 P1 2.2471(6) .
Pd1 P2 2.3114(6) .
Pd1 S1 2.3530(6) .
S1 C4 1.753(2) .
S2 C3 1.774(2) .
S2 C2 1.786(2) .
P1 C18 1.841(2) .
P1 C15 1.844(2) .
P1 C13 1.851(2) .
P2 C14 1.837(2) .
P2 C21 1.845(2) .
P2 C24 1.846(2) .
C1 C2 1.384(3) .
C1 C5 1.398(3) .
C2 C8 1.402(3) .
C3 C9 1.392(3) .
C3 C4 1.412(3) .
C4 C12 1.398(3) .
C5 C6 1.393(3) .
C5 H5 0.9500 .
C6 C7 1.386(3) .
C6 H6 0.9500 .
C7 C8 1.373(4) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.376(4) .
C9 H9 0.9500 .
C10 C11 1.383(4) .
C10 H10 0.9500 .
C11 C12 1.382(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.534(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.523(4) .
C15 C17 1.540(3) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C20 1.517(3) .
C18 C19 1.528(4) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.523(4) .
C21 C22 1.528(3) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.526(4) .
C24 C26 1.532(3) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
Pd2 C27 2.046(2) .
Pd2 P3 2.2629(6) .
Pd2 P4 2.3175(6) .
Pd2 S3 2.3647(6) .
S3 C30 1.751(2) .
S4 C29 1.785(2) .
S4 C28 1.786(2) .
P3 C39 1.836(2) .
P3 C44 1.841(2) .
P3 C41 1.848(2) .
P4 C50 1.838(3) .
P4 C40 1.839(2) .
P4 C47 1.846(2) .
C27 C31 1.393(3) .
C27 C28 1.394(3) .
C28 C34 1.389(3) .
C29 C35 1.392(3) .
C29 C30 1.406(3) .
C30 C38 1.415(3) .
C31 C32 1.389(4) .
C31 H31 0.9500 .
C32 C33 1.367(4) .
C32 H32 0.9500 .
C33 C34 1.391(4) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.387(3) .
C35 H35 0.9500 .
C36 C37 1.381(4) .
C36 H36 0.9500 .
C37 C38 1.377(3) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.532(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.526(3) .
C41 C43 1.532(3) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.530(4) .
C44 C46 1.533(3) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C49 1.517(3) .
C47 C48 1.527(3) .
C47 H47 1.0000 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 C52 1.525(4) .
C50 C51 1.533(3) .
C50 H50 1.0000 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 C55 1.354(4) 2_666
C53 C54 1.371(4) .
C53 H53 0.9500 .
C55 C53 1.354(4) 2_666
C55 C54 1.374(4) .
C55 H55 0.9500 .
C54 H54 0.9500 .
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
C5 C1 C2 C8 -1.1(3) .
Pd1 C1 C2 C8 -179.25(17) .
C5 C1 C2 S2 178.87(16) .
Pd1 C1 C2 S2 0.7(2) .
C3 S2 C2 C1 -91.86(18) .
C3 S2 C2 C8 88.1(2) .
C2 S2 C3 C9 -116.93(18) .
C2 S2 C3 C4 65.2(2) .
C9 C3 C4 C12 1.9(3) .
S2 C3 C4 C12 179.76(16) .
C9 C3 C4 S1 -175.13(18) .
S2 C3 C4 S1 2.7(3) .
Pd1 S1 C4 C12 -178.25(14) .
Pd1 S1 C4 C3 -1.1(2) .
C2 C1 C5 C6 1.0(3) .
Pd1 C1 C5 C6 179.01(17) .
C1 C5 C6 C7 -0.1(4) .
C5 C6 C7 C8 -0.7(4) .
C6 C7 C8 C2 0.7(4) .
C1 C2 C8 C7 0.2(4) .
S2 C2 C8 C7 -179.71(19) .
C4 C3 C9 C10 -0.7(4) .
S2 C3 C9 C10 -178.68(19) .
C3 C9 C10 C11 -0.6(4) .
C9 C10 C11 C12 0.5(4) .
C10 C11 C12 C4 0.9(4) .
C3 C4 C12 C11 -2.1(3) .
S1 C4 C12 C11 175.38(19) .
C18 P1 C13 C14 -96.54(18) .
C15 P1 C13 C14 154.74(17) .
Pd1 P1 C13 C14 27.67(18) .
P1 C13 C14 P2 -37.5(2) .
C21 P2 C14 C13 -94.07(17) .
C24 P2 C14 C13 154.81(16) .
Pd1 P2 C14 C13 30.52(17) .
C18 P1 C15 C16 175.44(17) .
C13 P1 C15 C16 -73.81(19) .
Pd1 P1 C15 C16 46.70(19) .
C18 P1 C15 C17 51.2(2) .
C13 P1 C15 C17 161.93(18) .
Pd1 P1 C15 C17 -77.6(2) .
C15 P1 C18 C20 53.5(2) .
C13 P1 C18 C20 -54.4(2) .
Pd1 P1 C18 C20 -175.17(16) .
C15 P1 C18 C19 -179.73(17) .
C13 P1 C18 C19 72.44(19) .
Pd1 P1 C18 C19 -48.35(18) .
C14 P2 C21 C23 -166.68(17) .
C24 P2 C21 C23 -56.42(19) .
Pd1 P2 C21 C23 74.23(18) .
C14 P2 C21 C22 70.23(18) .
C24 P2 C21 C22 -179.50(17) .
Pd1 P2 C21 C22 -48.86(19) .
C14 P2 C24 C25 -70.3(2) .
C21 P2 C24 C25 179.57(18) .
Pd1 P2 C24 C25 48.7(2) .
C14 P2 C24 C26 55.4(2) .
C21 P2 C24 C26 -54.7(2) .
Pd1 P2 C24 C26 174.47(18) .
C31 C27 C28 C34 3.7(3) .
Pd2 C27 C28 C34 -174.06(18) .
C31 C27 C28 S4 -177.94(16) .
Pd2 C27 C28 S4 4.3(2) .
C29 S4 C28 C34 -91.8(2) .
C29 S4 C28 C27 89.81(18) .
C28 S4 C29 C35 115.53(19) .
C28 S4 C29 C30 -67.0(2) .
C35 C29 C30 C38 -1.4(3) .
S4 C29 C30 C38 -178.77(16) .
C35 C29 C30 S3 175.87(17) .
S4 C29 C30 S3 -1.5(3) .
Pd2 S3 C30 C29 0.4(2) .
Pd2 S3 C30 C38 177.72(13) .
C28 C27 C31 C32 -2.8(3) .
Pd2 C27 C31 C32 174.61(17) .
C27 C31 C32 C33 0.1(4) .
C31 C32 C33 C34 1.8(4) .
C27 C28 C34 C33 -2.0(4) .
S4 C28 C34 C33 179.76(19) .
C32 C33 C34 C28 -0.9(4) .
C30 C29 C35 C36 0.6(3) .
S4 C29 C35 C36 178.18(18) .
C29 C35 C36 C37 0.1(4) .
C35 C36 C37 C38 0.1(4) .
C36 C37 C38 C30 -1.0(4) .
C29 C30 C38 C37 1.6(3) .
S3 C30 C38 C37 -176.01(18) .
C44 P3 C39 C40 97.54(18) .
C41 P3 C39 C40 -153.63(17) .
Pd2 P3 C39 C40 -24.56(18) .
P3 C39 C40 P4 35.8(2) .
C50 P4 C40 C39 -155.75(16) .
C47 P4 C40 C39 94.44(18) .
Pd2 P4 C40 C39 -30.26(18) .
C39 P3 C41 C42 73.29(19) .
C44 P3 C41 C42 -176.73(17) .
Pd2 P3 C41 C42 -47.9(2) .
C39 P3 C41 C43 -161.58(17) .
C44 P3 C41 C43 -51.59(19) .
Pd2 P3 C41 C43 77.26(18) .
C39 P3 C44 C45 -72.65(19) .
C41 P3 C44 C45 179.62(18) .
Pd2 P3 C44 C45 46.43(19) .
C39 P3 C44 C46 53.2(2) .
C41 P3 C44 C46 -54.5(2) .
Pd2 P3 C44 C46 172.27(17) .
C50 P4 C47 C49 65.8(2) .
C40 P4 C47 C49 176.32(19) .
Pd2 P4 C47 C49 -64.6(2) .
C50 P4 C47 C48 -170.65(17) .
C40 P4 C47 C48 -60.13(19) .
Pd2 P4 C47 C48 58.95(18) .
C40 P4 C50 C52 -55.5(2) .
C47 P4 C50 C52 55.3(2) .
Pd2 P4 C50 C52 -174.84(16) .
C40 P4 C50 C51 71.12(19) .
C47 P4 C50 C51 -178.12(17) .
Pd2 P4 C50 C51 -48.21(19) .
C55 C53 C54 C55 -1.3(5) 2_666
C53 C55 C54 C53 1.3(5) 2_666
