#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:25:53 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/75/4087502.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_4087502
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         'C22 H38 P2 Pd S, 0.33(C H2 Cl2)'
_chemical_formula_sum            'C22.33 H38.67 Cl0.67 P2 Pd S'
_chemical_formula_weight         531.23
_chemical_name_common            jonlm03
_chemical_name_systematic
; 
 (dippe)Pd(k2-BT)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 95.577(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.939(4)
_cell_length_b                   15.327(2)
_cell_length_c                   18.094(3)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.60
_cell_volume                     7435.5(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0828
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        31.505
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.859
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         12389
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0488P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1154
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7286
_reflns_number_total             12389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om5b00194_si_002.cif
_cod_data_source_block           6
_cod_original_cell_volume        7436(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4087502
_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   0.732
_shelx_estimated_absorpt_t_max   0.803
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
Pd1 Pd 0.75572(2) 0.27320(2) 0.73319(2) 0.02512(7) Uani 1 1 d . . . . .
P1 P 0.82104(3) 0.31689(6) 0.67337(5) 0.0322(2) Uani 1 1 d . . . . .
P2 P 0.79845(3) 0.33034(6) 0.83942(5) 0.0324(2) Uani 1 1 d . . . . .
S1 S 0.69860(3) 0.21567(6) 0.80449(4) 0.03290(19) Uani 1 1 d D . . . .
C1 C 0.71665(12) 0.2373(2) 0.63624(16) 0.0289(7) Uani 1 1 d D . . . .
H1 H 0.7318 0.2523 0.5927 0.035 Uiso 1 1 calc R U . . .
C2 C 0.67344(12) 0.1964(2) 0.62417(18) 0.0300(7) Uani 1 1 d D . . . .
H2 H 0.6618 0.1895 0.5733 0.036 Uiso 1 1 calc R U . . .
C3 C 0.64077(11) 0.16020(19) 0.67579(18) 0.0266(7) Uani 1 1 d D . . . .
C4 C 0.64839(11) 0.16600(19) 0.75390(17) 0.0243(6) Uani 1 1 d D . . . .
C5 C 0.61304(12) 0.1295(2) 0.79659(19) 0.0290(7) Uani 1 1 d D . . . .
H5 H 0.6178 0.1336 0.8492 0.035 Uiso 1 1 calc R U . . .
C6 C 0.57160(15) 0.0877(3) 0.7634(2) 0.0519(11) Uani 1 1 d D . . . .
H6 H 0.5480 0.0631 0.7931 0.062 Uiso 1 1 calc R U . . .
C7 C 0.56423(15) 0.0814(3) 0.6871(2) 0.0587(13) Uani 1 1 d D . . . .
H7 H 0.5356 0.0522 0.6643 0.070 Uiso 1 1 calc R U . . .
C8 C 0.59799(13) 0.1171(2) 0.6446(2) 0.0389(8) Uani 1 1 d D . . . .
H8 H 0.5923 0.1126 0.5921 0.047 Uiso 1 1 calc R U . . .
C9 C 0.86320(15) 0.3834(3) 0.7358(2) 0.0532(12) Uani 1 1 d . . . . .
H9A H 0.8977 0.3757 0.7224 0.064 Uiso 1 1 calc R U . . .
H9B H 0.8542 0.4456 0.7284 0.064 Uiso 1 1 calc R U . . .
C10 C 0.86172(14) 0.3602(3) 0.81873(19) 0.0498(11) Uani 1 1 d . . . . .
H10A H 0.8734 0.4109 0.8496 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8846 0.3109 0.8317 0.060 Uiso 1 1 calc R U . . .
C11 C 0.80934(14) 0.3847(2) 0.58957(18) 0.0381(9) Uani 1 1 d . . . . .
H11 H 0.7936 0.3463 0.5492 0.046 Uiso 1 1 calc R U . . .
C12 C 0.77221(18) 0.4571(3) 0.6016(2) 0.0532(11) Uani 1 1 d . . . . .
H12A H 0.7635 0.4880 0.5547 0.080 Uiso 1 1 calc R U . . .
H12B H 0.7872 0.4982 0.6388 0.080 Uiso 1 1 calc R U . . .
H12C H 0.7420 0.4318 0.6190 0.080 Uiso 1 1 calc R U . . .
C13 C 0.85767(16) 0.4214(3) 0.5627(2) 0.0534(12) Uani 1 1 d . . . . .
H13A H 0.8498 0.4519 0.5154 0.080 Uiso 1 1 calc R U . . .
H13B H 0.8808 0.3733 0.5558 0.080 Uiso 1 1 calc R U . . .
H13C H 0.8731 0.4622 0.5998 0.080 Uiso 1 1 calc R U . . .
C14 C 0.85962(14) 0.2257(3) 0.6453(2) 0.0441(9) Uani 1 1 d . . . . .
H14 H 0.8918 0.2507 0.6317 0.053 Uiso 1 1 calc R U . . .
C15 C 0.87153(16) 0.1645(3) 0.7107(2) 0.0568(12) Uani 1 1 d . . . . .
H15A H 0.8940 0.1184 0.6968 0.085 Uiso 1 1 calc R U . . .
H15B H 0.8406 0.1383 0.7247 0.085 Uiso 1 1 calc R U . . .
H15C H 0.8876 0.1974 0.7529 0.085 Uiso 1 1 calc R U . . .
C16 C 0.83574(16) 0.1762(3) 0.5781(2) 0.0485(10) Uani 1 1 d . . . . .
H16A H 0.8576 0.1281 0.5662 0.073 Uiso 1 1 calc R U . . .
H16B H 0.8307 0.2158 0.5355 0.073 Uiso 1 1 calc R U . . .
H16C H 0.8035 0.1526 0.5893 0.073 Uiso 1 1 calc R U . . .
C17 C 0.77154(16) 0.4329(2) 0.87145(19) 0.0435(9) Uani 1 1 d . . . . .
H17 H 0.7970 0.4613 0.9076 0.052 Uiso 1 1 calc R U . . .
C18 C 0.7597(2) 0.4953(2) 0.8065(2) 0.0560(12) Uani 1 1 d . . . . .
H18A H 0.7450 0.5490 0.8243 0.084 Uiso 1 1 calc R U . . .
H18B H 0.7360 0.4676 0.7692 0.084 Uiso 1 1 calc R U . . .
H18C H 0.7905 0.5095 0.7843 0.084 Uiso 1 1 calc R U . . .
C19 C 0.72529(16) 0.4160(3) 0.9108(2) 0.0483(10) Uani 1 1 d . . . . .
H19A H 0.7111 0.4717 0.9250 0.072 Uiso 1 1 calc R U . . .
H19B H 0.7342 0.3809 0.9554 0.072 Uiso 1 1 calc R U . . .
H19C H 0.7007 0.3844 0.8775 0.072 Uiso 1 1 calc R U . . .
C20 C 0.80748(13) 0.2605(3) 0.92245(18) 0.0368(8) Uani 1 1 d . . . . .
H20 H 0.7736 0.2494 0.9386 0.044 Uiso 1 1 calc R U . . .
C21 C 0.82840(15) 0.1717(3) 0.9026(2) 0.0458(10) Uani 1 1 d . . . . .
H21A H 0.8288 0.1326 0.9455 0.069 Uiso 1 1 calc R U . . .
H21B H 0.8625 0.1790 0.8889 0.069 Uiso 1 1 calc R U . . .
H21C H 0.8074 0.1465 0.8607 0.069 Uiso 1 1 calc R U . . .
C22 C 0.83826(16) 0.3025(3) 0.9882(2) 0.0524(11) Uani 1 1 d . . . . .
H22A H 0.8403 0.2626 1.0307 0.079 Uiso 1 1 calc R U . . .
H22B H 0.8223 0.3571 1.0014 0.079 Uiso 1 1 calc R U . . .
H22C H 0.8719 0.3148 0.9747 0.079 Uiso 1 1 calc R U . . .
Pd2 Pd 0.5000 0.50201(2) 0.7500 0.03667(10) Uani 1 2 d S T P . .
P3 P 0.50977(4) 0.39396(6) 0.66629(5) 0.0375(2) Uani 1 1 d . . . . .
S2 S 0.49363(9) 0.61016(11) 0.82880(12) 0.0357(4) Uani 0.5 1 d D . P A -1
C23 C 0.4990(4) 0.5861(5) 0.6582(5) 0.0357(4) Uani 0.5 1 d D . P A -1
H23 H 0.4988 0.5582 0.6112 0.043 Uiso 0.5 1 calc R U P A -1
C24 C 0.4985(3) 0.6731(5) 0.6566(4) 0.048(2) Uani 0.5 1 d D . P A -1
H24 H 0.4970 0.6983 0.6084 0.058 Uiso 0.5 1 calc R U P A -1
C25 C 0.4998(3) 0.7350(6) 0.7173(6) 0.0342(13) Uani 0.5 1 d D . P A -1
C26 C 0.4981(3) 0.7136(6) 0.7930(6) 0.0342(13) Uani 0.5 1 d D . P A -1
C27 C 0.4992(2) 0.7822(5) 0.8443(5) 0.0431(19) Uani 0.5 1 d D . P A -1
H27 H 0.4980 0.7690 0.8954 0.052 Uiso 0.5 1 calc R U P A -1
C28 C 0.5020(3) 0.8666(6) 0.8234(6) 0.065(3) Uani 0.5 1 d D . P A -1
H28 H 0.5027 0.9114 0.8597 0.078 Uiso 0.5 1 calc R U P A -1
C29 C 0.5037(5) 0.8883(4) 0.7486(10) 0.069(3) Uani 0.5 1 d D . P A -1
H29 H 0.5057 0.9474 0.7334 0.083 Uiso 0.5 1 calc R U P A -1
C30 C 0.5025(3) 0.8230(5) 0.6987(5) 0.046(2) Uani 0.5 1 d D . P A -1
H30 H 0.5035 0.8378 0.6479 0.055 Uiso 0.5 1 calc R U P A -1
C31 C 0.4947(2) 0.2890(2) 0.7077(2) 0.0664(16) Uani 1 1 d . . . . .
H31A H 0.4591 0.2757 0.6943 0.080 Uiso 1 1 calc R U . . .
H31B H 0.5147 0.2424 0.6869 0.080 Uiso 1 1 calc R U . . .
C32 C 0.57350(16) 0.3803(2) 0.6399(2) 0.0466(10) Uani 1 1 d . . . . .
H32 H 0.5763 0.3204 0.6188 0.056 Uiso 1 1 calc R U . . .
C33 C 0.61108(18) 0.3878(3) 0.7082(2) 0.0659(14) Uani 1 1 d . . . . .
H33A H 0.6447 0.3768 0.6940 0.099 Uiso 1 1 calc R U . . .
H33B H 0.6031 0.3448 0.7453 0.099 Uiso 1 1 calc R U . . .
H33C H 0.6096 0.4466 0.7291 0.099 Uiso 1 1 calc R U . . .
C34 C 0.58614(17) 0.4462(3) 0.5810(2) 0.0532(11) Uani 1 1 d . . . . .
H34A H 0.6211 0.4390 0.5713 0.080 Uiso 1 1 calc R U . . .
H34B H 0.5810 0.5055 0.5990 0.080 Uiso 1 1 calc R U . . .
H34C H 0.5645 0.4362 0.5351 0.080 Uiso 1 1 calc R U . . .
C35 C 0.46975(18) 0.3971(3) 0.5779(2) 0.0595(13) Uani 1 1 d . . . . .
H35 H 0.4814 0.4467 0.5481 0.071 Uiso 1 1 calc R U . . .
C36 C 0.41548(17) 0.4153(4) 0.5915(2) 0.0732(16) Uani 1 1 d . . . . .
H36A H 0.3957 0.4255 0.5439 0.110 Uiso 1 1 calc R U . . .
H36B H 0.4140 0.4671 0.6229 0.110 Uiso 1 1 calc R U . . .
H36C H 0.4019 0.3650 0.6163 0.110 Uiso 1 1 calc R U . . .
C37 C 0.4737(2) 0.3143(4) 0.5326(3) 0.099(2) Uani 1 1 d . . . . .
H37A H 0.4531 0.3200 0.4852 0.148 Uiso 1 1 calc R U . . .
H37B H 0.4620 0.2645 0.5602 0.148 Uiso 1 1 calc R U . . .
H37C H 0.5085 0.3049 0.5234 0.148 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4618(8) 0.9364(14) 1.0151(10) 0.0771(17) Uani 0.305(6) 1 d D . P B -1
C38 C 0.4823(7) 1.0402(15) 1.0119(16) 0.089(6) Uani 0.305(6) 1 d D . P B -1
H38A H 0.4826 1.0679 1.0613 0.107 Uiso 0.305(6) 1 calc R U P B -1
H38B H 0.4604 1.0746 0.9758 0.107 Uiso 0.305(6) 1 calc R U P B -1
Cl2 Cl 0.5407(6) 1.0361(11) 0.9856(10) 0.0771(17) Uani 0.305(6) 1 d D . P B -1
Cl1' Cl 0.454(1) 0.9455(17) 1.0032(17) 0.0771(17) Uani 0.195(6) 1 d D . P B -5
C38' C 0.4935(12) 1.029(2) 1.028(2) 0.089(6) Uani 0.195(6) 1 d D . P B -5
H38C H 0.5209 1.0015 1.0607 0.107 Uiso 0.195(6) 1 calc R U P B -5
H38D H 0.4751 1.0655 1.0616 0.107 Uiso 0.195(6) 1 calc R U P B -5
Cl2' Cl 0.5225(4) 1.1017(8) 0.9758(6) 0.0771(17) Uani 0.195(6) 1 d D . P B -5
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_3
C1 Pd1 P1 91.65(9) . .
C1 Pd1 S1 93.58(9) . .
P1 Pd1 S1 170.97(4) . .
C1 Pd1 P2 173.47(10) . .
P1 Pd1 P2 86.44(3) . .
S1 Pd1 P2 89.14(3) . .
C9 P1 C11 103.90(18) . .
C9 P1 C14 105.0(2) . .
C11 P1 C14 104.91(17) . .
C9 P1 Pd1 109.57(12) . .
C11 P1 Pd1 118.95(13) . .
C14 P1 Pd1 113.25(13) . .
C10 P2 C20 105.04(18) . .
C10 P2 C17 104.6(2) . .
C20 P2 C17 105.29(17) . .
C10 P2 Pd1 108.74(12) . .
C20 P2 Pd1 118.22(12) . .
C17 P2 Pd1 113.82(13) . .
C4 S1 Pd1 113.95(11) . .
C2 C1 Pd1 130.2(2) . .
C2 C1 H1 114.9 . .
Pd1 C1 H1 114.9 . .
C1 C2 C3 130.8(3) . .
C1 C2 H2 114.6 . .
C3 C2 H2 114.6 . .
C8 C3 C4 117.9(3) . .
C8 C3 C2 116.6(3) . .
C4 C3 C2 125.5(3) . .
C5 C4 C3 119.1(3) . .
C5 C4 S1 115.0(2) . .
C3 C4 S1 125.9(2) . .
C6 C5 C4 120.9(3) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.1(3) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C8 C7 C6 119.9(3) . .
C8 C7 H7 120.1 . .
C6 C7 H7 120.1 . .
C7 C8 C3 122.1(3) . .
C7 C8 H8 118.9 . .
C3 C8 H8 118.9 . .
C10 C9 P1 113.4(3) . .
C10 C9 H9A 108.9 . .
P1 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
P1 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 P2 111.5(3) . .
C9 C10 H10A 109.3 . .
P2 C10 H10A 109.3 . .
C9 C10 H10B 109.3 . .
P2 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C12 C11 C13 111.5(3) . .
C12 C11 P1 110.9(2) . .
C13 C11 P1 112.6(3) . .
C12 C11 H11 107.2 . .
C13 C11 H11 107.2 . .
P1 C11 H11 107.2 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C16 110.8(4) . .
C15 C14 P1 109.6(3) . .
C16 C14 P1 113.1(3) . .
C15 C14 H14 107.7 . .
C16 C14 H14 107.7 . .
P1 C14 H14 107.7 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 110.5(4) . .
C19 C17 P2 111.5(3) . .
C18 C17 P2 110.5(3) . .
C19 C17 H17 108.1 . .
C18 C17 H17 108.1 . .
P2 C17 H17 108.1 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C22 C20 C21 112.0(3) . .
C22 C20 P2 114.1(3) . .
C21 C20 P2 110.4(2) . .
C22 C20 H20 106.6 . .
C21 C20 H20 106.6 . .
P2 C20 H20 106.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C23 Pd2 S2 93.1(2) . .
C23 Pd2 P3 85.0(2) . .
S2 Pd2 P3 177.13(7) . .
C23 Pd2 P3 168.2(2) . 2_656
S2 Pd2 P3 95.47(5) . 2_656
P3 Pd2 P3 86.66(5) . 2_656
C31 P3 C32 104.7(2) . .
C31 P3 C35 104.1(2) . .
C32 P3 C35 105.09(19) . .
C31 P3 Pd2 108.73(13) . .
C32 P3 Pd2 115.29(13) . .
C35 P3 Pd2 117.60(17) . .
C26 S2 Pd2 115.9(4) . .
C24 C23 Pd2 129.0(7) . .
C24 C23 H23 115.5 . .
Pd2 C23 H23 115.5 . .
C23 C24 C25 129.6(8) . .
C23 C24 H24 115.2 . .
C25 C24 H24 115.2 . .
C30 C25 C26 117.7(8) . .
C30 C25 C24 116.6(9) . .
C26 C25 C24 125.7(12) . .
C27 C26 C25 117.9(9) . .
C27 C26 S2 116.2(7) . .
C25 C26 S2 126.0(10) . .
C28 C27 C26 122.1(9) . .
C28 C27 H27 118.9 . .
C26 C27 H27 118.9 . .
C27 C28 C29 120.4(9) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 118.1(8) . .
C30 C29 H29 120.9 . .
C28 C29 H29 120.9 . .
C29 C30 C25 123.8(9) . .
C29 C30 H30 118.1 . .
C25 C30 H30 118.1 . .
C31 C31 P3 112.5(2) 2_656 .
C31 C31 H31A 109.1 2_656 .
P3 C31 H31A 109.1 . .
C31 C31 H31B 109.1 2_656 .
P3 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C33 C32 C34 109.8(4) . .
C33 C32 P3 110.2(3) . .
C34 C32 P3 112.5(3) . .
C33 C32 H32 108.1 . .
C34 C32 H32 108.1 . .
P3 C32 H32 108.1 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C37 C35 C36 110.9(4) . .
C37 C35 P3 112.4(4) . .
C36 C35 P3 110.7(3) . .
C37 C35 H35 107.5 . .
C36 C35 H35 107.5 . .
P3 C35 H35 107.5 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
Cl1 C38 Cl2 106.9(14) . .
Cl1 C38 H38A 110.3 . .
Cl2 C38 H38A 110.3 . .
Cl1 C38 H38B 110.3 . .
Cl2 C38 H38B 110.3 . .
H38A C38 H38B 108.6 . .
Cl1' C38' Cl2' 131(3) . .
Cl1' C38' H38C 104.6 . .
Cl2' C38' H38C 104.6 . .
Cl1' C38' H38D 104.6 . .
Cl2' C38' H38D 104.6 . .
H38C C38' H38D 105.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.032(3) .
Pd1 P1 2.2554(9) .
Pd1 S1 2.2793(8) .
Pd1 P2 2.3144(9) .
P1 C9 1.832(4) .
P1 C11 1.840(3) .
P1 C14 1.842(4) .
P2 C10 1.838(4) .
P2 C20 1.842(3) .
P2 C17 1.848(4) .
S1 C4 1.734(3) .
C1 C2 1.321(4) .
C1 H1 0.9500 .
C2 C3 1.454(4) .
C2 H2 0.9500 .
C3 C8 1.399(4) .
C3 C4 1.411(4) .
C4 C5 1.400(4) .
C5 C6 1.373(5) .
C5 H5 0.9500 .
C6 C7 1.379(5) .
C6 H6 0.9500 .
C7 C8 1.362(5) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C10 1.546(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.524(6) .
C11 C13 1.540(5) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.520(5) .
C14 C16 1.522(5) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.517(5) .
C17 C18 1.525(5) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.526(5) .
C20 C21 1.529(6) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Pd2 C23 2.101(10) .
Pd2 S2 2.204(2) .
Pd2 P3 2.2768(10) .
Pd2 P3 2.2768(10) 2_656
P3 C31 1.836(4) .
P3 C32 1.838(4) .
P3 C35 1.840(4) .
S2 C26 1.722(8) .
C23 C24 1.335(9) .
C23 H23 0.9500 .
C24 C25 1.449(10) .
C24 H24 0.9500 .
C25 C30 1.395(12) .
C25 C26 1.414(9) .
C26 C27 1.400(13) .
C27 C28 1.351(10) .
C27 H27 0.9500 .
C28 C29 1.399(16) .
C28 H28 0.9500 .
C29 C30 1.346(14) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C31 1.528(8) 2_656
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.523(6) .
C32 C34 1.530(5) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.520(7) .
C35 C36 1.532(7) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
Cl1 C38 1.687(17) .
C38 Cl2 1.688(18) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
Cl1' C38' 1.698(19) .
C38' Cl2' 1.704(19) .
C38' H38C 0.9900 .
C38' H38D 0.9900 .
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_4
Pd1 C1 C2 C3 -3.2(6) .
C1 C2 C3 C8 -177.3(4) .
C1 C2 C3 C4 3.5(6) .
C8 C3 C4 C5 -0.5(5) .
C2 C3 C4 C5 178.6(3) .
C8 C3 C4 S1 179.7(3) .
C2 C3 C4 S1 -1.2(5) .
Pd1 S1 C4 C5 179.4(2) .
Pd1 S1 C4 C3 -0.8(3) .
C3 C4 C5 C6 0.6(5) .
S1 C4 C5 C6 -179.6(3) .
C4 C5 C6 C7 -0.2(6) .
C5 C6 C7 C8 -0.3(7) .
C6 C7 C8 C3 0.4(7) .
C4 C3 C8 C7 0.0(6) .
C2 C3 C8 C7 -179.2(4) .
C11 P1 C9 C10 156.3(4) .
C14 P1 C9 C10 -93.8(4) .
Pd1 P1 C9 C10 28.2(4) .
P1 C9 C10 P2 -36.0(5) .
C20 P2 C10 C9 155.3(3) .
C17 P2 C10 C9 -94.1(4) .
Pd1 P2 C10 C9 27.8(4) .
C9 P1 C11 C12 -77.1(3) .
C14 P1 C11 C12 172.9(3) .
Pd1 P1 C11 C12 45.0(3) .
C9 P1 C11 C13 48.6(3) .
C14 P1 C11 C13 -61.5(3) .
Pd1 P1 C11 C13 170.7(2) .
C9 P1 C14 C15 71.1(3) .
C11 P1 C14 C15 -179.7(3) .
Pd1 P1 C14 C15 -48.5(3) .
C9 P1 C14 C16 -164.8(3) .
C11 P1 C14 C16 -55.6(3) .
Pd1 P1 C14 C16 75.7(3) .
C10 P2 C17 C19 -164.2(3) .
C20 P2 C17 C19 -53.8(3) .
Pd1 P2 C17 C19 77.3(3) .
C10 P2 C17 C18 72.5(3) .
C20 P2 C17 C18 -177.1(3) .
Pd1 P2 C17 C18 -46.1(3) .
C10 P2 C20 C22 55.7(3) .
C17 P2 C20 C22 -54.4(3) .
Pd1 P2 C20 C22 177.1(2) .
C10 P2 C20 C21 -71.5(3) .
C17 P2 C20 C21 178.4(3) .
Pd1 P2 C20 C21 49.9(3) .
Pd2 C23 C24 C25 1.8(16) .
C23 C24 C25 C30 175.5(9) .
C23 C24 C25 C26 -5.3(13) .
C30 C25 C26 C27 -0.1(3) .
C24 C25 C26 C27 -179.3(8) .
C30 C25 C26 S2 178.8(7) .
C24 C25 C26 S2 -0.4(7) .
Pd2 S2 C26 C27 -173.6(3) .
Pd2 S2 C26 C25 7.4(5) .
C25 C26 C27 C28 -0.1(3) .
S2 C26 C27 C28 -179.1(6) .
C26 C27 C28 C29 0.1(6) .
C27 C28 C29 C30 0.1(8) .
C28 C29 C30 C25 -0.3(8) .
C26 C25 C30 C29 0.3(6) .
C24 C25 C30 C29 179.6(8) .
C32 P3 C31 C31 94.9(6) 2_656
C35 P3 C31 C31 -155.0(5) 2_656
Pd2 P3 C31 C31 -28.9(6) 2_656
C31 P3 C32 C33 -77.5(3) .
C35 P3 C32 C33 173.1(3) .
Pd2 P3 C32 C33 42.0(3) .
C31 P3 C32 C34 159.7(3) .
C35 P3 C32 C34 50.3(3) .
Pd2 P3 C32 C34 -80.9(3) .
C31 P3 C35 C37 -50.2(4) .
C32 P3 C35 C37 59.7(4) .
Pd2 P3 C35 C37 -170.5(3) .
C31 P3 C35 C36 74.4(4) .
C32 P3 C35 C36 -175.7(3) .
Pd2 P3 C35 C36 -45.9(4) .
