#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303578.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_4303578
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'Mohamed C. Shaw'
'P. Chandrasekaran'
'Dino Villagrán'
'Thomas G. Gray'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
Synthesis, Structures, and Properties of 1,2,4,5-Benzenetetrathiolate
Linked Group 10 Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10591
_journal_page_last               10607
_journal_paper_doi               10.1021/ic901257s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'C58 H98 P4 S4 Pd2, 4(C6 H5 Cl), 2(C2 H4 Cl2)'
_chemical_formula_sum            'C86 H126 Cl8 P4 Pd2 S4'
_chemical_formula_weight         1908.39
_chemical_name_systematic
; 
 Mu-(1,2,4,5-tetrathiolatobenzenebis((1,2-bis(dicyclohexyl
phosphino)ethane)palladium(II)) Chlorobenzene solvate
1,2-Dichloroethane solvate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.076(3)
_cell_length_b                   29.076(3)
_cell_length_c                   11.430(1)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.22
_cell_volume                     9663.1(16)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            143158
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Column
_exptl_crystal_F_000             3976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+23.6069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                7642
_reflns_number_total             9489
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901257s_si_001_13.cif
_cod_data_source_block           jpd207_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9663.5(16)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4303578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.521026(11) 0.889353(10) 0.74560(3) 0.02610(11) Uani 1 1 d . . .
S1 S 0.50221(4) 0.96642(3) 0.73564(9) 0.0300(2) Uani 1 1 d . . .
S2 S 0.52091(4) 0.89495(3) 0.94734(9) 0.0298(2) Uani 1 1 d . . .
P1 P 0.52299(4) 0.88178(4) 0.54707(10) 0.0274(2) Uani 1 1 d . . .
P2 P 0.54024(4) 0.81359(4) 0.75299(10) 0.0306(2) Uani 1 1 d . . .
C1 C 0.50025(13) 0.98398(13) 0.8831(4) 0.0258(8) Uani 1 1 d . . .
C2 C 0.50883(14) 0.95350(13) 0.9750(4) 0.0279(9) Uani 1 1 d . . .
C3 C 0.50824(13) 0.96941(13) 1.0895(4) 0.0261(8) Uani 1 1 d . . .
H3 H 0.5137 0.9483 1.1513 0.031 Uiso 1 1 calc R . .
C4 C 0.47029(14) 0.89904(15) 0.4684(4) 0.0321(9) Uani 1 1 d . . .
H4 H 0.4680 0.9333 0.4747 0.039 Uiso 1 1 calc R . .
C5 C 0.42661(15) 0.87897(17) 0.5241(4) 0.0390(11) Uani 1 1 d . . .
H5A H 0.4278 0.8450 0.5204 0.047 Uiso 1 1 calc R . .
H5B H 0.4251 0.8881 0.6075 0.047 Uiso 1 1 calc R . .
C6 C 0.38356(16) 0.8961(2) 0.4609(5) 0.0524(13) Uani 1 1 d . . .
H6A H 0.3561 0.8814 0.4957 0.063 Uiso 1 1 calc R . .
H6B H 0.3807 0.9297 0.4717 0.063 Uiso 1 1 calc R . .
C7 C 0.38540(17) 0.88515(19) 0.3304(5) 0.0503(13) Uani 1 1 d . . .
H7A H 0.3849 0.8514 0.3191 0.060 Uiso 1 1 calc R . .
H7B H 0.3580 0.8983 0.2912 0.060 Uiso 1 1 calc R . .
C8 C 0.42871(17) 0.9049(2) 0.2752(5) 0.0507(13) Uani 1 1 d . . .
H8A H 0.4277 0.9389 0.2795 0.061 Uiso 1 1 calc R . .
H8B H 0.4300 0.8960 0.1917 0.061 Uiso 1 1 calc R . .
C9 C 0.47169(16) 0.88739(17) 0.3379(4) 0.0392(11) Uani 1 1 d . . .
H9A H 0.4993 0.9015 0.3022 0.047 Uiso 1 1 calc R . .
H9B H 0.4740 0.8536 0.3281 0.047 Uiso 1 1 calc R . .
C10 C 0.56974(14) 0.91101(14) 0.4662(4) 0.0312(9) Uani 1 1 d . . .
H10 H 0.5676 0.9006 0.3830 0.037 Uiso 1 1 calc R . .
C11 C 0.56453(15) 0.96300(15) 0.4652(4) 0.0378(10) Uani 1 1 d . . .
H11A H 0.5671 0.9749 0.5461 0.045 Uiso 1 1 calc R . .
H11B H 0.5337 0.9713 0.4349 0.045 Uiso 1 1 calc R . .
C12 C 0.60160(16) 0.98497(17) 0.3886(4) 0.0420(11) Uani 1 1 d . . .
H12A H 0.5980 0.9742 0.3069 0.050 Uiso 1 1 calc R . .
H12B H 0.5979 1.0188 0.3893 0.050 Uiso 1 1 calc R . .
C13 C 0.64909(15) 0.97241(16) 0.4329(4) 0.0401(11) Uani 1 1 d . . .
H13A H 0.6727 0.9861 0.3811 0.048 Uiso 1 1 calc R . .
H13B H 0.6535 0.9850 0.5125 0.048 Uiso 1 1 calc R . .
C14 C 0.65484(16) 0.92099(18) 0.4356(5) 0.0462(12) Uani 1 1 d . . .
H14A H 0.6855 0.9134 0.4680 0.055 Uiso 1 1 calc R . .
H14B H 0.6535 0.9089 0.3547 0.055 Uiso 1 1 calc R . .
C15 C 0.61756(15) 0.89725(16) 0.5100(4) 0.0405(11) Uani 1 1 d . . .
H15A H 0.6212 0.8635 0.5048 0.049 Uiso 1 1 calc R . .
H15B H 0.6211 0.9064 0.5930 0.049 Uiso 1 1 calc R . .
C16 C 0.53083(16) 0.82026(14) 0.5095(4) 0.0359(10) Uani 1 1 d . . .
H16A H 0.5003 0.8058 0.4979 0.043 Uiso 1 1 calc R . .
H16B H 0.5481 0.8178 0.4352 0.043 Uiso 1 1 calc R . .
C17 C 0.55668(17) 0.79447(15) 0.6050(4) 0.0367(10) Uani 1 1 d . . .
H17A H 0.5901 0.7992 0.5942 0.044 Uiso 1 1 calc R . .
H17B H 0.5504 0.7611 0.5975 0.044 Uiso 1 1 calc R . .
C18 C 0.59043(15) 0.80169(14) 0.8455(4) 0.0326(10) Uani 1 1 d . . .
H18 H 0.5809 0.8074 0.9283 0.039 Uiso 1 1 calc R . .
C19 C 0.62997(16) 0.83514(15) 0.8184(4) 0.0364(10) Uani 1 1 d . . .
H19A H 0.6396 0.8313 0.7359 0.044 Uiso 1 1 calc R . .
H19B H 0.6190 0.8671 0.8285 0.044 Uiso 1 1 calc R . .
C20 C 0.67088(15) 0.82688(16) 0.8980(4) 0.0405(11) Uani 1 1 d . . .
H20A H 0.6620 0.8333 0.9801 0.049 Uiso 1 1 calc R . .
H20B H 0.6961 0.8481 0.8766 0.049 Uiso 1 1 calc R . .
C21 C 0.68768(18) 0.77733(18) 0.8878(5) 0.0512(13) Uani 1 1 d . . .
H21A H 0.7138 0.7723 0.9419 0.061 Uiso 1 1 calc R . .
H21B H 0.6986 0.7715 0.8071 0.061 Uiso 1 1 calc R . .
C22 C 0.64884(18) 0.74401(17) 0.9173(5) 0.0495(13) Uani 1 1 d . . .
H22A H 0.6599 0.7120 0.9080 0.059 Uiso 1 1 calc R . .
H22B H 0.6396 0.7483 1.0000 0.059 Uiso 1 1 calc R . .
C23 C 0.60724(18) 0.75159(16) 0.8385(4) 0.0435(12) Uani 1 1 d . . .
H23A H 0.5821 0.7307 0.8625 0.052 Uiso 1 1 calc R . .
H23B H 0.6156 0.7442 0.7566 0.052 Uiso 1 1 calc R . .
C24 C 0.49450(17) 0.77302(15) 0.7978(4) 0.0374(10) Uani 1 1 d . . .
H24 H 0.5053 0.7413 0.7778 0.045 Uiso 1 1 calc R . .
C25 C 0.45062(19) 0.78216(19) 0.7269(5) 0.0489(13) Uani 1 1 d . . .
H25A H 0.4401 0.8140 0.7414 0.059 Uiso 1 1 calc R . .
H25B H 0.4575 0.7791 0.6425 0.059 Uiso 1 1 calc R . .
C26 C 0.41216(19) 0.7485(2) 0.7601(5) 0.0532(14) Uani 1 1 d . . .
H26A H 0.3839 0.7563 0.7160 0.064 Uiso 1 1 calc R . .
H26B H 0.4214 0.7169 0.7382 0.064 Uiso 1 1 calc R . .
C27 C 0.40229(18) 0.75035(18) 0.8899(5) 0.0489(12) Uani 1 1 d . . .
H27A H 0.3903 0.7811 0.9105 0.059 Uiso 1 1 calc R . .
H27B H 0.3785 0.7273 0.9097 0.059 Uiso 1 1 calc R . .
C28 C 0.44528(18) 0.74076(17) 0.9595(5) 0.0492(13) Uani 1 1 d . . .
H28A H 0.4554 0.7088 0.9444 0.059 Uiso 1 1 calc R . .
H28B H 0.4382 0.7435 1.0440 0.059 Uiso 1 1 calc R . .
C29 C 0.48442(17) 0.77386(16) 0.9286(4) 0.0412(11) Uani 1 1 d . . .
H29A H 0.4758 0.8055 0.9524 0.049 Uiso 1 1 calc R . .
H29B H 0.5125 0.7650 0.9723 0.049 Uiso 1 1 calc R . .
C30 C 0.3773(2) 0.0262(2) -0.0066(6) 0.0698(18) Uani 1 1 d . . .
H30A H 0.3947 0.0099 -0.0685 0.084 Uiso 1 1 calc R . .
H30B H 0.3932 0.0557 0.0086 0.084 Uiso 1 1 calc R . .
C31 C 0.3787(2) -0.0011(2) 0.0983(6) 0.0652(17) Uani 1 1 d . . .
H31A H 0.4113 -0.0066 0.1197 0.078 Uiso 1 1 calc R . .
H31B H 0.3644 -0.0314 0.0821 0.078 Uiso 1 1 calc R . .
Cl1 Cl 0.32193(7) 0.03801(9) -0.05941(19) 0.1057(7) Uani 1 1 d . . .
Cl2 Cl 0.34986(6) 0.02480(7) 0.22055(15) 0.0828(6) Uani 1 1 d . . .
C32 C 0.6378(2) 0.7843(2) 0.2944(6) 0.0613(16) Uani 1 1 d . . .
C33 C 0.6371(2) 0.8258(2) 0.2379(6) 0.0665(17) Uani 1 1 d . . .
H33 H 0.6634 0.8452 0.2386 0.080 Uiso 1 1 calc R . .
C34 C 0.5979(2) 0.8389(2) 0.1803(5) 0.0644(17) Uani 1 1 d . . .
H34 H 0.5966 0.8679 0.1420 0.077 Uiso 1 1 calc R . .
C35 C 0.5610(2) 0.8104(2) 0.1781(5) 0.0548(14) Uani 1 1 d . . .
H35 H 0.5338 0.8197 0.1387 0.066 Uiso 1 1 calc R . .
C36 C 0.5625(2) 0.7687(2) 0.2313(5) 0.0590(16) Uani 1 1 d . . .
H36 H 0.5367 0.7487 0.2271 0.071 Uiso 1 1 calc R . .
C37 C 0.6016(2) 0.7552(2) 0.2918(6) 0.0611(15) Uani 1 1 d . . .
H37 H 0.6029 0.7263 0.3304 0.073 Uiso 1 1 calc R . .
Cl3 Cl 0.75132(6) 0.07098(8) 0.1768(2) 0.0963(6) Uani 1 1 d . . .
C38 C 0.69734(19) 0.0891(2) 0.1291(5) 0.0552(14) Uani 1 1 d . . .
C39 C 0.6934(2) 0.1169(2) 0.0334(5) 0.0636(16) Uani 1 1 d . . .
H39 H 0.7200 0.1271 -0.0070 0.076 Uiso 1 1 calc R . .
C40 C 0.6501(2) 0.1298(2) -0.0040(6) 0.0674(17) Uani 1 1 d . . .
H40 H 0.6467 0.1491 -0.0706 0.081 Uiso 1 1 calc R . .
C41 C 0.6117(2) 0.1147(2) 0.0558(6) 0.0606(16) Uani 1 1 d . . .
H41 H 0.5820 0.1233 0.0293 0.073 Uiso 1 1 calc R . .
C42 C 0.6160(2) 0.0878(2) 0.1514(5) 0.0580(15) Uani 1 1 d . . .
H42 H 0.5893 0.0781 0.1926 0.070 Uiso 1 1 calc R . .
C43 C 0.6587(2) 0.0745(2) 0.1893(6) 0.0603(15) Uani 1 1 d . . .
H43 H 0.6618 0.0555 0.2563 0.072 Uiso 1 1 calc R . .
Cl4 Cl 0.68687(9) 0.76909(11) 0.3722(3) 0.1349(11) 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'
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
_geom_angle_publ_flag
P2 Pd1 P1 86.40(4) . . ?
P2 Pd1 S1 179.13(4) . . ?
P1 Pd1 S1 92.90(4) . . ?
P2 Pd1 S2 91.80(4) . . ?
P1 Pd1 S2 177.97(4) . . ?
S1 Pd1 S2 88.88(4) . . ?
C1 S1 Pd1 103.99(14) . . ?
C2 S2 Pd1 104.28(14) . . ?
C4 P1 C10 103.97(19) . . ?
C4 P1 C16 104.6(2) . . ?
C10 P1 C16 103.7(2) . . ?
C4 P1 Pd1 115.94(14) . . ?
C10 P1 Pd1 118.11(14) . . ?
C16 P1 Pd1 109.06(15) . . ?
C18 P2 C17 105.4(2) . . ?
C18 P2 C24 107.0(2) . . ?
C17 P2 C24 104.4(2) . . ?
C18 P2 Pd1 113.55(14) . . ?
C17 P2 Pd1 108.77(15) . . ?
C24 P2 Pd1 116.82(15) . . ?
C2 C1 C3 118.2(4) . 5_677 ?
C2 C1 S1 122.0(3) . . ?
C3 C1 S1 119.7(3) 5_677 . ?
C3 C2 C1 119.7(4) . . ?
C3 C2 S2 119.5(3) . . ?
C1 C2 S2 120.8(3) . . ?
C2 C3 C1 122.1(4) . 5_677 ?
C2 C3 H3 119.0 . . ?
C1 C3 H3 119.0 5_677 . ?
C9 C4 C5 110.0(4) . . ?
C9 C4 P1 113.1(3) . . ?
C5 C4 P1 112.4(3) . . ?
C9 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
P1 C4 H4 107.0 . . ?
C6 C5 C4 110.9(4) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 111.5(4) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 110.8(4) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C9 110.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C4 111.2(4) . . ?
C8 C9 H9A 109.4 . . ?
C4 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C4 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C15 110.7(4) . . ?
C11 C10 P1 112.8(3) . . ?
C15 C10 P1 112.6(3) . . ?
C11 C10 H10 106.8 . . ?
C15 C10 H10 106.8 . . ?
P1 C10 H10 106.8 . . ?
C10 C11 C12 110.4(4) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 110.5(4) . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 110.3(4) . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 112.2(4) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C10 C15 C14 110.0(4) . . ?
C10 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C10 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 P1 111.7(3) . . ?
C17 C16 H16A 109.3 . . ?
P1 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
P1 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 P2 112.4(3) . . ?
C16 C17 H17A 109.1 . . ?
P2 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
P2 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C23 110.6(4) . . ?
C19 C18 P2 111.1(3) . . ?
C23 C18 P2 113.7(3) . . ?
C19 C18 H18 107.1 . . ?
C23 C18 H18 107.1 . . ?
P2 C18 H18 107.1 . . ?
C20 C19 C18 111.4(4) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 110.8(4) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 110.2(4) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 111.4(4) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C18 111.0(4) . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C29 C24 C25 110.8(4) . . ?
C29 C24 P2 113.6(3) . . ?
C25 C24 P2 110.0(3) . . ?
C29 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
P2 C24 H24 107.4 . . ?
C26 C25 C24 111.4(4) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.0(4) . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 110.7(5) . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 112.2(4) . . ?
C27 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C24 C29 C28 111.0(4) . . ?
C24 C29 H29A 109.4 . . ?
C28 C29 H29A 109.4 . . ?
C24 C29 H29B 109.4 . . ?
C28 C29 H29B 109.4 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 Cl1 114.9(5) . . ?
C31 C30 H30A 108.5 . . ?
Cl1 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
Cl1 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 Cl2 113.8(5) . . ?
C30 C31 H31A 108.8 . . ?
Cl2 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
Cl2 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C37 C32 C33 122.1(6) . . ?
C37 C32 Cl4 119.4(6) . . ?
C33 C32 Cl4 118.5(5) . . ?
C32 C33 C34 118.9(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.1(6) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 118.2(6) . . ?
C32 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C39 C38 C43 120.7(6) . . ?
C39 C38 Cl3 120.4(5) . . ?
C43 C38 Cl3 118.9(5) . . ?
C38 C39 C40 119.1(6) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.8(6) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 120.1(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 119.5(6) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
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 2.2742(11) . ?
Pd1 P1 2.2806(12) . ?
Pd1 S1 2.3094(10) . ?
Pd1 S2 2.3117(11) . ?
S1 C1 1.762(4) . ?
S2 C2 1.767(4) . ?
P1 C4 1.846(4) . ?
P1 C10 1.851(4) . ?
P1 C16 1.853(4) . ?
P2 C18 1.835(5) . ?
P2 C17 1.843(4) . ?
P2 C24 1.850(5) . ?
C1 C2 1.397(6) . ?
C1 C3 1.413(5) 5_677 ?
C2 C3 1.388(6) . ?
C3 C1 1.413(5) 5_677 ?
C3 H3 0.9500 . ?
C4 C9 1.530(6) . ?
C4 C5 1.536(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.529(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.526(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.521(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(6) . ?
C10 C15 1.531(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.529(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.515(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.541(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.537(6) . ?
C18 C23 1.539(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.517(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.526(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.524(7) . ?
C24 C25 1.534(7) . ?
C24 H24 1.0000 . ?
C25 C26 1.534(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.512(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.508(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.532(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.439(9) . ?
C30 Cl1 1.754(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 Cl2 1.796(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.350(9) . ?
C32 C33 1.367(9) . ?
C32 Cl4 1.739(6) . ?
C33 C34 1.371(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.356(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
Cl3 C38 1.743(6) . ?
C38 C39 1.364(8) . ?
C38 C43 1.383(8) . ?
C39 C40 1.382(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.349(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.372(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.750 0.123 480.1 29.1
2 0.750 0.250 0.872 480.1 28.7
