#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:41:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179073 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303573.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_4303573
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         'C33 H50 O P2 Pd S4'
_chemical_formula_sum            'C33 H50 O P2 Pd S4'
_chemical_formula_weight         759.31
_chemical_name_systematic
; 
 (1,2-Bis(dicyclohexylphosphino)ethane)(5,6-
dithiolato[1,3]dithiol-2-one)Palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.769(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0385(19)
_cell_length_b                   17.430(3)
_cell_length_c                   16.389(3)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.25
_cell_volume                     3366.6(10)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2008)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            53061
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.739
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         16837
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0673
_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)+(0.0710P)²+8.5916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1720
_reflns_number_gt                11728
_reflns_number_total             16837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901257s_si_001_08.cif
_cod_data_source_block           jpd283_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3366.7(9)
_cod_database_code               4303573
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.82494(3) 0.791443(18) 0.240333(19) 0.02202(9) Uani 1 1 d . A .
S1 S 0.66646(9) 0.86496(7) 0.18719(7) 0.0309(3) Uani 1 1 d . . .
S2 S 0.91707(9) 0.84691(7) 0.14416(7) 0.0336(3) Uani 1 1 d . . .
S3 S 0.60325(12) 1.12101(9) -0.01464(10) 0.0574(4) Uani 1 1 d . . .
S4 S 0.82316(10) 1.09572(7) -0.06519(8) 0.0362(3) Uani 1 1 d . . .
P1 P 0.73806(9) 0.73733(6) 0.33689(7) 0.0224(2) Uani 1 1 d D . .
P2 P 0.97789(9) 0.71649(6) 0.29495(6) 0.0221(2) Uani 1 1 d . . .
O1 O 0.6885(3) 1.2097(2) -0.1172(2) 0.0511(10) Uani 1 1 d . . .
C1 C 0.7143(4) 0.9288(3) 0.1175(3) 0.0338(10) Uani 1 1 d . . .
C2 C 0.8225(4) 0.9202(2) 0.0978(3) 0.0293(9) Uani 1 1 d . . .
C3 C 0.6814(4) 1.0399(3) 0.0273(3) 0.0396(12) Uani 1 1 d . . .
C4 C 0.7919(5) 1.0288(3) 0.0064(3) 0.0370(11) Uani 1 1 d . . .
C5 C 0.6448(4) 0.9886(3) 0.0808(3) 0.0431(13) Uani 1 1 d . . .
H5 H 0.5712 0.9943 0.0926 0.052 Uiso 1 1 calc R . .
C6 C 0.8564(4) 0.9720(3) 0.0405(3) 0.0337(11) Uani 1 1 d . . .
H6 H 0.9284 0.9652 0.0264 0.040 Uiso 1 1 calc R . .
C7 C 0.6987(5) 1.1542(3) -0.0752(3) 0.0432(12) Uani 1 1 d . . .
C8 C 0.6629(3) 0.8026(2) 0.3946(3) 0.0262(9) Uani 1 1 d . A .
H8 H 0.5893 0.8159 0.3567 0.031 Uiso 1 1 calc R . .
C9 C 0.7273(4) 0.8779(3) 0.4166(3) 0.0360(11) Uani 1 1 d . . .
H9A H 0.7466 0.9004 0.3658 0.043 Uiso 1 1 calc R A .
H9B H 0.7989 0.8679 0.4570 0.043 Uiso 1 1 calc R . .
C10 C 0.6541(5) 0.9348(3) 0.4544(3) 0.0469(13) Uani 1 1 d . A .
H10A H 0.6972 0.9829 0.4697 0.056 Uiso 1 1 calc R . .
H10B H 0.5850 0.9475 0.4125 0.056 Uiso 1 1 calc R . .
C11 C 0.6203(5) 0.9012(3) 0.5311(3) 0.0495(14) Uani 1 1 d . . .
H11A H 0.5678 0.9369 0.5511 0.059 Uiso 1 1 calc R A .
H11B H 0.6887 0.8956 0.5759 0.059 Uiso 1 1 calc R . .
C12 C 0.5631(4) 0.8232(3) 0.5136(3) 0.0461(13) Uani 1 1 d . A .
H12A H 0.4881 0.8301 0.4761 0.055 Uiso 1 1 calc R . .
H12B H 0.5503 0.8010 0.5665 0.055 Uiso 1 1 calc R . .
C13 C 0.6337(4) 0.7672(3) 0.4734(3) 0.0387(11) Uani 1 1 d . . .
H13A H 0.5906 0.7191 0.4587 0.046 Uiso 1 1 calc R A .
H13B H 0.7046 0.7545 0.5135 0.046 Uiso 1 1 calc R . .
C14 C 0.6405(5) 0.6606(4) 0.2825(5) 0.0261(18) Uani 0.528(5) 1 d PD A 1
H14 H 0.6676 0.6458 0.2309 0.031 Uiso 0.528(5) 1 calc PR A 1
C14A C 0.6260(6) 0.6609(4) 0.3122(5) 0.0261(18) Uani 0.472(5) 1 d PD A 2
H14A H 0.6056 0.6440 0.3656 0.031 Uiso 0.472(5) 1 calc PR A 2
C15 C 0.5198(3) 0.6924(2) 0.2558(3) 0.0306(10) Uani 0.528(5) 1 d PD A 1
H15A H 0.5069 0.7297 0.2985 0.037 Uiso 0.528(5) 1 calc PR A 1
H15B H 0.5150 0.7209 0.2030 0.037 Uiso 0.528(5) 1 calc PR A 1
C15A C 0.5198(3) 0.6924(2) 0.2558(3) 0.0306(10) Uani 0.472(5) 1 d PD A 2
H15C H 0.4740 0.7187 0.2912 0.037 Uiso 0.472(5) 1 calc PR A 2
H15D H 0.5433 0.7318 0.2191 0.037 Uiso 0.472(5) 1 calc PR A 2
C16 C 0.4266(5) 0.6349(4) 0.2437(7) 0.042(2) Uani 0.528(5) 1 d PD A 1
H16A H 0.3743 0.6508 0.2800 0.050 Uiso 0.528(5) 1 calc PR A 1
H16B H 0.3843 0.6406 0.1855 0.050 Uiso 0.528(5) 1 calc PR A 1
C16A C 0.4455(7) 0.6357(4) 0.2022(6) 0.042(2) Uani 0.472(5) 1 d PD A 2
H16C H 0.3669 0.6459 0.2086 0.050 Uiso 0.472(5) 1 calc PR A 2
H16D H 0.4485 0.6481 0.1437 0.050 Uiso 0.472(5) 1 calc PR A 2
C17 C 0.4465(6) 0.5550(4) 0.2574(7) 0.047(2) Uani 0.528(5) 1 d PD A 1
H17A H 0.4156 0.5284 0.2042 0.056 Uiso 0.528(5) 1 calc PR A 1
H17B H 0.4010 0.5380 0.2980 0.056 Uiso 0.528(5) 1 calc PR A 1
C17A C 0.4628(7) 0.5554(4) 0.2116(7) 0.047(2) Uani 0.472(5) 1 d PD A 2
H17C H 0.4501 0.5325 0.1552 0.056 Uiso 0.472(5) 1 calc PR A 2
H17D H 0.4035 0.5348 0.2395 0.056 Uiso 0.472(5) 1 calc PR A 2
C18 C 0.5655(6) 0.5267(4) 0.2878(6) 0.042(3) Uani 0.528(5) 1 d PD A 1
H18A H 0.5973 0.5101 0.2394 0.050 Uiso 0.528(5) 1 calc PR A 1
H18B H 0.5641 0.4815 0.3241 0.050 Uiso 0.528(5) 1 calc PR A 1
C18A C 0.5765(7) 0.5273(4) 0.2595(7) 0.042(3) Uani 0.472(5) 1 d PD A 2
H18C H 0.6021 0.4837 0.2293 0.050 Uiso 0.472(5) 1 calc PR A 2
H18D H 0.5680 0.5087 0.3150 0.050 Uiso 0.472(5) 1 calc PR A 2
C19 C 0.6422(6) 0.5882(4) 0.3362(5) 0.0344(15) Uani 0.528(5) 1 d PD A 1
H19A H 0.7207 0.5685 0.3521 0.041 Uiso 0.528(5) 1 calc PR A 1
H19B H 0.6156 0.6011 0.3878 0.041 Uiso 0.528(5) 1 calc PR A 1
C19A C 0.6664(5) 0.5908(4) 0.2707(6) 0.0344(15) Uani 0.472(5) 1 d PD A 2
H19C H 0.7380 0.5715 0.3055 0.041 Uiso 0.472(5) 1 calc PR A 2
H19D H 0.6816 0.6055 0.2157 0.041 Uiso 0.472(5) 1 calc PR A 2
C20 C 1.1128(3) 0.7620(2) 0.3475(3) 0.0268(9) Uani 1 1 d . A .
H20 H 1.1637 0.7200 0.3748 0.032 Uiso 1 1 calc R . .
C21 C 1.0941(4) 0.8162(3) 0.4160(3) 0.0336(10) Uani 1 1 d . . .
H21A H 1.0627 0.7871 0.4580 0.040 Uiso 1 1 calc R A .
H21B H 1.0379 0.8558 0.3919 0.040 Uiso 1 1 calc R . .
C22 C 1.2057(4) 0.8558(3) 0.4590(3) 0.0424(12) Uani 1 1 d . A .
H22A H 1.1891 0.8941 0.4995 0.051 Uiso 1 1 calc R . .
H22B H 1.2579 0.8171 0.4901 0.051 Uiso 1 1 calc R . .
C23 C 1.2626(4) 0.8953(3) 0.3957(3) 0.0402(12) Uani 1 1 d . . .
H23A H 1.3354 0.9181 0.4244 0.048 Uiso 1 1 calc R A .
H23B H 1.2134 0.9372 0.3680 0.048 Uiso 1 1 calc R . .
C24 C 1.2842(4) 0.8379(3) 0.3307(3) 0.0372(11) Uani 1 1 d . A .
H24A H 1.3367 0.7976 0.3580 0.045 Uiso 1 1 calc R . .
H24B H 1.3205 0.8644 0.2895 0.045 Uiso 1 1 calc R . .
C25 C 1.1732(4) 0.8012(3) 0.2860(3) 0.0345(10) Uani 1 1 d . . .
H25A H 1.1231 0.8411 0.2551 0.041 Uiso 1 1 calc R A .
H25B H 1.1893 0.7630 0.2452 0.041 Uiso 1 1 calc R . .
C26 C 1.0208(4) 0.6511(3) 0.2194(3) 0.0307(10) Uani 1 1 d . A .
H26 H 1.0560 0.6839 0.1816 0.037 Uiso 1 1 calc R . .
C27 C 1.1128(4) 0.5933(3) 0.2591(3) 0.0297(10) Uani 1 1 d . . .
H27A H 1.0833 0.5601 0.2989 0.036 Uiso 1 1 calc R A .
H27B H 1.1798 0.6212 0.2903 0.036 Uiso 1 1 calc R . .
C28 C 1.1479(4) 0.5434(3) 0.1907(3) 0.0389(11) Uani 1 1 d . A .
H28A H 1.1865 0.5760 0.1555 0.047 Uiso 1 1 calc R . .
H28B H 1.2024 0.5037 0.2172 0.047 Uiso 1 1 calc R . .
C29 C 1.0487(4) 0.5055(3) 0.1374(3) 0.0401(12) Uani 1 1 d . . .
H29A H 1.0145 0.4691 0.1716 0.048 Uiso 1 1 calc R A .
H29B H 1.0743 0.4758 0.0932 0.048 Uiso 1 1 calc R . .
C30 C 0.9600(4) 0.5631(3) 0.0977(3) 0.0354(11) Uani 1 1 d . A .
H30A H 0.8939 0.5358 0.0643 0.042 Uiso 1 1 calc R . .
H30B H 0.9919 0.5969 0.0597 0.042 Uiso 1 1 calc R . .
C31 C 0.9213(4) 0.6119(3) 0.1647(3) 0.0346(10) Uani 1 1 d . . .
H31A H 0.8662 0.6509 0.1376 0.042 Uiso 1 1 calc R A .
H31B H 0.8828 0.5786 0.1993 0.042 Uiso 1 1 calc R . .
C32 C 0.8487(4) 0.6927(3) 0.4156(3) 0.0295(10) Uani 1 1 d . A .
H32A H 0.8848 0.7323 0.4557 0.035 Uiso 1 1 calc R . .
H32B H 0.8139 0.6539 0.4467 0.035 Uiso 1 1 calc R . .
C33 C 0.9391(4) 0.6544(3) 0.3762(3) 0.0292(9) Uani 1 1 d . A .
H33A H 0.9099 0.6048 0.3512 0.035 Uiso 1 1 calc R . .
H33B H 1.0074 0.6439 0.4198 0.035 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 86.47(4) . . ?
P1 Pd1 S2 178.74(4) . . ?
P2 Pd1 S2 92.62(4) . . ?
P1 Pd1 S1 91.76(4) . . ?
P2 Pd1 S1 178.17(4) . . ?
S2 Pd1 S1 89.15(4) . . ?
C1 S1 Pd1 103.80(16) . . ?
C2 S2 Pd1 103.73(15) . . ?
C3 S3 C7 97.2(2) . . ?
C4 S4 C7 98.6(3) . . ?
C32 P1 C8 105.4(2) . . ?
C32 P1 C14A 103.7(3) . . ?
C8 P1 C14A 98.2(3) . . ?
C32 P1 C14 109.0(2) . . ?
C8 P1 C14 111.1(3) . . ?
C14A P1 C14 16.8(3) . . ?
C32 P1 Pd1 107.19(14) . . ?
C8 P1 Pd1 116.60(13) . . ?
C14A P1 Pd1 123.8(3) . . ?
C14 P1 Pd1 107.2(2) . . ?
C26 P2 C33 105.6(2) . . ?
C26 P2 C20 103.82(19) . . ?
C33 P2 C20 104.0(2) . . ?
C26 P2 Pd1 113.98(14) . . ?
C33 P2 Pd1 108.36(14) . . ?
C20 P2 Pd1 119.79(14) . . ?
C5 C1 C2 118.7(4) . . ?
C5 C1 S1 120.2(4) . . ?
C2 C1 S1 121.1(3) . . ?
C1 C2 C6 119.1(4) . . ?
C1 C2 S2 121.3(3) . . ?
C6 C2 S2 119.7(3) . . ?
C5 C3 C4 119.2(4) . . ?
C5 C3 S3 123.6(4) . . ?
C4 C3 S3 117.2(3) . . ?
C6 C4 C3 119.4(4) . . ?
C6 C4 S4 126.9(4) . . ?
C3 C4 S4 113.7(4) . . ?
C3 C5 C1 121.1(4) . . ?
C3 C5 H5 119.5 . . ?
C1 C5 H5 119.5 . . ?
C4 C6 C2 122.5(4) . . ?
C4 C6 H6 118.7 . . ?
C2 C6 H6 118.7 . . ?
O1 C7 S3 126.5(4) . . ?
O1 C7 S4 120.4(4) . . ?
S3 C7 S4 113.0(3) . . ?
C9 C8 C13 109.8(4) . . ?
C9 C8 P1 112.0(3) . . ?
C13 C8 P1 114.0(3) . . ?
C9 C8 H8 106.9 . . ?
C13 C8 H8 106.9 . . ?
P1 C8 H8 106.9 . . ?
C8 C9 C10 110.1(4) . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C9 110.9(4) . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 112.1(4) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 112.4(4) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C8 110.4(4) . . ?
C12 C13 H13A 109.6 . . ?
C8 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C8 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C19 111.2(4) . . ?
C15 C14 P1 109.9(4) . . ?
C19 C14 P1 112.2(5) . . ?
C15 C14 H14 107.8 . . ?
C19 C14 H14 107.8 . . ?
P1 C14 H14 107.8 . . ?
C19A C14A P1 112.6(5) . . ?
C19A C14A H14A 108.2 . . ?
P1 C14A H14A 108.2 . . ?
C16 C15 C14 116.1(4) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C15 122.7(5) . . ?
C17 C16 H16A 106.7 . . ?
C15 C16 H16A 106.7 . . ?
C17 C16 H16B 106.7 . . ?
C15 C16 H16B 106.7 . . ?
H16A C16 H16B 106.6 . . ?
C17A C16A H16C 106.8 . . ?
C17A C16A H16D 106.8 . . ?
H16C C16A H16D 106.6 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17A 107.4 . . ?
C18 C17 H17A 107.4 . . ?
C16 C17 H17B 107.4 . . ?
C18 C17 H17B 107.4 . . ?
H17A C17 H17B 107.0 . . ?
C16A C17A C18A 118.2(5) . . ?
C16A C17A H17C 107.8 . . ?
C18A C17A H17C 107.8 . . ?
C16A C17A H17D 107.8 . . ?
C18A C17A H17D 107.8 . . ?
H17C C17A H17D 107.1 . . ?
C17 C18 C19 112.1(5) . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C17A C18A C19A 111.7(5) . . ?
C17A C18A H18C 109.3 . . ?
C19A C18A H18C 109.3 . . ?
C17A C18A H18D 109.3 . . ?
C19A C18A H18D 109.3 . . ?
H18C C18A H18D 107.9 . . ?
C18 C19 C14 110.1(5) . . ?
C18 C19 H19A 109.6 . . ?
C14 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C14 C19 H19B 109.6 . . ?
H19A C19 H19B 108.2 . . ?
C14A C19A C18A 110.5(5) . . ?
C14A C19A H19C 109.5 . . ?
C18A C19A H19C 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C18A C19A H19D 109.5 . . ?
H19C C19A H19D 108.1 . . ?
C21 C20 C25 111.9(4) . . ?
C21 C20 P2 111.2(3) . . ?
C25 C20 P2 112.1(3) . . ?
C21 C20 H20 107.1 . . ?
C25 C20 H20 107.1 . . ?
P2 C20 H20 107.1 . . ?
C20 C21 C22 111.7(4) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C21 111.1(4) . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 110.3(4) . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 C25 110.7(4) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C20 C25 C24 111.2(4) . . ?
C20 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C20 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C27 111.7(4) . . ?
C31 C26 P2 112.7(3) . . ?
C27 C26 P2 113.5(3) . . ?
C31 C26 H26 106.1 . . ?
C27 C26 H26 106.1 . . ?
P2 C26 H26 106.1 . . ?
C26 C27 C28 110.0(4) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C27 111.8(4) . . ?
C29 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C30 111.8(4) . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 C31 110.5(4) . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C26 C31 C30 110.9(4) . . ?
C26 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C26 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 P1 111.5(3) . . ?
C33 C32 H32A 109.3 . . ?
P1 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
P1 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 P2 110.8(3) . . ?
C32 C33 H33A 109.5 . . ?
P2 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
P2 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2723(11) . ?
Pd1 P2 2.2861(11) . ?
Pd1 S2 2.3157(11) . ?
Pd1 S1 2.3157(11) . ?
S1 C1 1.772(5) . ?
S2 C2 1.775(4) . ?
S3 C3 1.759(5) . ?
S3 C7 1.762(5) . ?
S4 C4 1.749(4) . ?
S4 C7 1.791(5) . ?
P1 C32 1.828(4) . ?
P1 C8 1.833(4) . ?
P1 C14A 1.881(7) . ?
P1 C14 1.881(7) . ?
P2 C26 1.832(4) . ?
P2 C33 1.848(4) . ?
P2 C20 1.854(4) . ?
O1 C7 1.180(6) . ?
C1 C5 1.394(6) . ?
C1 C2 1.413(6) . ?
C2 C6 1.421(6) . ?
C3 C5 1.384(6) . ?
C3 C4 1.453(7) . ?
C4 C6 1.311(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.530(6) . ?
C8 C13 1.535(6) . ?
C8 H8 1.0000 . ?
C9 C10 1.539(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.515(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.529(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(6) . ?
C14 C19 1.535(6) . ?
C14 H14 1.0000 . ?
C14A C19A 1.524(7) . ?
C14A H14A 1.0000 . ?
C15 C16 1.488(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.424(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16A C17A 1.418(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17 C18 1.501(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A C18A 1.513(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18 C19 1.528(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18A C19A 1.532(7) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 C21 1.519(6) . ?
C20 C25 1.519(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.547(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.506(6) . ?
C26 C27 1.540(6) . ?
C26 H26 1.0000 . ?
C27 C28 1.545(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.483(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.513(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.534(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.528(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
