#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:32:08 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179065 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/27/4302752.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_4302752
loop_
_publ_author_name
'Elena Serrano'
'Rafael Navarro'
'Tatiana Soler'
'Jorge J. Carbó'
'Agustí Lledós'
'Esteban P. Urriolabeitia'
_publ_section_title
;
Experimental and Computational Study of the Bonding Properties of Mixed
Bis-Ylides of Phosphorus and Sulfur
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6823
_journal_page_last               6834
_journal_paper_doi               10.1021/ic900765x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C41 H38 Cl O P2 Pd S, C H Cl3, Cl O4'
_chemical_formula_sum            'C42 H39 Cl5 O5 P2 Pd S'
_chemical_formula_weight         1001.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.339(19)
_cell_angle_beta                 91.60(3)
_cell_angle_gamma                96.272(19)
_cell_formula_units_Z            2
_cell_length_a                   10.689(2)
_cell_length_b                   10.771(3)
_cell_length_c                   19.296(5)
_cell_measurement_reflns_used    12088
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.93
_cell_volume                     2125.9(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
(compiled Apr 13 2006,12:24:59)
;
_computing_molecular_graphics
;
SHELXTL  Rel. 6.12/V (Sheldrick, Acta Cryst. 2008, A64, 112-122)
;
_computing_publication_material
;
SHELX-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122)' 
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, Acta Cryst. 2008, A64, 112-122) 
;
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37767
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                4908
_reflns_number_total             7468
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic900765x_si_002.cif
_cod_data_source_block           pc
_cod_database_code               4302752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.72553(2) 0.30809(3) 0.264131(14) 0.01701(8) Uani 1 1 d . . .
C1 C 0.8808(3) 0.3632(3) 0.32917(15) 0.0142(8) Uani 1 1 d . . .
C2 C 0.9402(3) 0.2838(3) 0.36226(16) 0.0167(8) Uani 1 1 d . . .
H2 H 0.9135 0.1953 0.3500 0.020 Uiso 1 1 calc R . .
C3 C 1.0385(3) 0.3351(3) 0.41322(17) 0.0232(8) Uani 1 1 d . . .
H3 H 1.0737 0.2808 0.4366 0.028 Uiso 1 1 calc R . .
C4 C 1.0859(3) 0.4637(3) 0.43045(17) 0.0240(8) Uani 1 1 d . . .
H4 H 1.1563 0.4948 0.4622 0.029 Uiso 1 1 calc R . .
C5 C 1.0272(3) 0.5464(3) 0.39998(16) 0.0192(8) Uani 1 1 d . . .
H5 H 1.0568 0.6343 0.4114 0.023 Uiso 1 1 calc R . .
C6 C 0.9236(3) 0.4960(3) 0.35202(16) 0.0139(7) Uani 1 1 d . . .
P1 P 0.81892(8) 0.58729(8) 0.31815(4) 0.0154(2) Uani 1 1 d . . .
C7 C 0.8525(3) 0.5880(3) 0.22731(16) 0.0170(8) Uani 1 1 d . . .
C8 C 0.9730(3) 0.5705(3) 0.20344(17) 0.0241(9) Uani 1 1 d . . .
H8 H 1.0340 0.5515 0.2331 0.029 Uiso 1 1 calc R . .
C9 C 1.0014(3) 0.5813(3) 0.13628(18) 0.0300(9) Uani 1 1 d . . .
H9 H 1.0816 0.5690 0.1204 0.036 Uiso 1 1 calc R . .
C10 C 0.9118(3) 0.6101(3) 0.09202(18) 0.0314(9) Uani 1 1 d . . .
H10 H 0.9320 0.6182 0.0467 0.038 Uiso 1 1 calc R . .
C11 C 0.7924(3) 0.6271(3) 0.11498(17) 0.0249(9) Uani 1 1 d . . .
H11 H 0.7315 0.6453 0.0850 0.030 Uiso 1 1 calc R . .
C12 C 0.7635(3) 0.6168(3) 0.18227(17) 0.0217(8) Uani 1 1 d . . .
H12 H 0.6831 0.6294 0.1978 0.026 Uiso 1 1 calc R . .
C13 C 0.8378(3) 0.7547(3) 0.36819(16) 0.0168(8) Uani 1 1 d . . .
C14 C 0.9507(3) 0.8327(3) 0.36853(17) 0.0200(8) Uani 1 1 d . . .
H14 H 1.0173 0.7969 0.3438 0.024 Uiso 1 1 calc R . .
C15 C 0.9647(3) 0.9616(3) 0.40486(17) 0.0250(9) Uani 1 1 d . . .
H15 H 1.0405 1.0130 0.4049 0.030 Uiso 1 1 calc R . .
C16 C 0.8650(3) 1.0155(3) 0.44177(17) 0.0243(9) Uani 1 1 d . . .
H16 H 0.8743 1.1030 0.4666 0.029 Uiso 1 1 calc R . .
C17 C 0.7537(3) 0.9403(3) 0.44165(17) 0.0222(8) Uani 1 1 d . . .
H17 H 0.6877 0.9770 0.4666 0.027 Uiso 1 1 calc R . .
C18 C 0.7378(3) 0.8094(3) 0.40472(16) 0.0198(8) Uani 1 1 d . . .
H18 H 0.6614 0.7589 0.4044 0.024 Uiso 1 1 calc R . .
P2 P 0.79834(8) 0.13090(8) 0.18971(4) 0.0180(2) Uani 1 1 d . . .
C19 C 0.9555(3) 0.0864(3) 0.20598(16) 0.0165(8) Uani 1 1 d . . .
C20 C 1.0578(3) 0.1794(3) 0.21080(16) 0.0228(8) Uani 1 1 d . . .
H20 H 1.0447 0.2608 0.2061 0.027 Uiso 1 1 calc R . .
C21 C 1.1791(3) 0.1533(4) 0.22254(17) 0.0259(9) Uani 1 1 d . . .
H21 H 1.2471 0.2166 0.2253 0.031 Uiso 1 1 calc R . .
C22 C 1.1989(3) 0.0331(4) 0.23013(17) 0.0271(9) Uani 1 1 d . . .
H22 H 1.2803 0.0146 0.2380 0.033 Uiso 1 1 calc R . .
C23 C 1.0978(3) -0.0588(3) 0.22590(17) 0.0271(9) Uani 1 1 d . . .
H23 H 1.1110 -0.1395 0.2317 0.033 Uiso 1 1 calc R . .
C24 C 0.9765(3) -0.0341(3) 0.21316(16) 0.0220(8) Uani 1 1 d . . .
H24 H 0.9090 -0.0983 0.2094 0.026 Uiso 1 1 calc R . .
C25 C 0.8065(3) 0.1504(3) 0.09925(17) 0.0190(8) Uani 1 1 d . . .
C26 C 0.8471(3) 0.0552(4) 0.04368(18) 0.0321(10) Uani 1 1 d . . .
H26 H 0.8716 -0.0194 0.0530 0.038 Uiso 1 1 calc R . .
C27 C 0.8513(3) 0.0700(4) -0.02534(19) 0.0384(10) Uani 1 1 d . . .
H27 H 0.8769 0.0047 -0.0623 0.046 Uiso 1 1 calc R . .
C28 C 0.8178(3) 0.1806(4) -0.03940(18) 0.0329(10) Uani 1 1 d . . .
H28 H 0.8217 0.1911 -0.0857 0.039 Uiso 1 1 calc R . .
C29 C 0.7784(3) 0.2764(4) 0.01541(19) 0.0351(10) Uani 1 1 d . . .
H29 H 0.7559 0.3517 0.0061 0.042 Uiso 1 1 calc R . .
C30 C 0.7722(3) 0.2609(3) 0.08435(17) 0.0258(9) Uani 1 1 d . . .
H30 H 0.7446 0.3255 0.1209 0.031 Uiso 1 1 calc R . .
C31 C 0.6870(3) -0.0109(3) 0.18466(18) 0.0206(8) Uani 1 1 d . . .
C32 C 0.6088(3) -0.0717(3) 0.1242(2) 0.0311(9) Uani 1 1 d . . .
H32 H 0.6220 -0.0501 0.0812 0.037 Uiso 1 1 calc R . .
C33 C 0.5107(3) -0.1648(4) 0.1275(2) 0.0442(11) Uani 1 1 d . . .
H33 H 0.4588 -0.2063 0.0866 0.053 Uiso 1 1 calc R . .
C34 C 0.4899(3) -0.1959(4) 0.1907(3) 0.0451(12) Uani 1 1 d . . .
H34 H 0.4225 -0.2570 0.1928 0.054 Uiso 1 1 calc R . .
C35 C 0.5668(3) -0.1384(4) 0.2508(2) 0.0358(10) Uani 1 1 d . . .
H35 H 0.5523 -0.1605 0.2936 0.043 Uiso 1 1 calc R . .
C36 C 0.6662(3) -0.0473(3) 0.24774(18) 0.0225(8) Uani 1 1 d . . .
H36 H 0.7200 -0.0097 0.2884 0.027 Uiso 1 1 calc R . .
C37 C 0.6692(3) 0.4975(3) 0.31773(16) 0.0160(8) Uani 1 1 d . . .
H37 H 0.6050 0.5228 0.2886 0.019 Uiso 1 1 calc R . .
C38 C 0.6240(3) 0.4868(3) 0.38538(17) 0.0148(8) Uani 1 1 d . . .
O1 O 0.68445(19) 0.5235(2) 0.44340(11) 0.0204(5) Uani 1 1 d . . .
C39 C 0.4905(3) 0.4175(3) 0.38266(16) 0.0180(8) Uani 1 1 d . . .
H39A H 0.4648 0.3669 0.3339 0.022 Uiso 1 1 calc R . .
H39B H 0.4317 0.4805 0.3982 0.022 Uiso 1 1 calc R . .
S1 S 0.49112(8) 0.31274(8) 0.44167(4) 0.0215(2) Uani 1 1 d . . .
C40 C 0.5849(3) 0.1935(3) 0.39556(19) 0.0344(10) Uani 1 1 d . . .
H40A H 0.5779 0.1219 0.4167 0.052 Uiso 1 1 calc R . .
H40B H 0.6714 0.2309 0.3994 0.052 Uiso 1 1 calc R . .
H40C H 0.5559 0.1634 0.3457 0.052 Uiso 1 1 calc R . .
C41 C 0.3382(3) 0.2254(3) 0.41980(19) 0.0334(9) Uani 1 1 d . . .
H41A H 0.3220 0.1997 0.3685 0.050 Uiso 1 1 calc R . .
H41B H 0.2765 0.2796 0.4417 0.050 Uiso 1 1 calc R . .
H41C H 0.3332 0.1497 0.4374 0.050 Uiso 1 1 calc R . .
Cl2 Cl 0.34603(8) 0.78235(9) 0.39425(5) 0.0331(2) Uani 1 1 d . . .
O2 O 0.2632(3) 0.8005(5) 0.3440(2) 0.145(2) Uani 1 1 d . . .
O3 O 0.4189(2) 0.6840(3) 0.36159(15) 0.0536(8) Uani 1 1 d . . .
O4 O 0.2793(2) 0.7495(3) 0.45074(13) 0.0494(8) Uani 1 1 d . . .
O5 O 0.4293(3) 0.8944(3) 0.4229(2) 0.139(2) Uani 1 1 d . . .
C42 C 0.3325(3) 0.3794(4) 0.11713(18) 0.0396(10) Uani 1 1 d . . .
H42 H 0.3804 0.3127 0.1268 0.048 Uiso 1 1 calc R . .
Cl3 Cl 0.42354(12) 0.46382(14) 0.06616(6) 0.0770(4) Uani 1 1 d . . .
Cl4 Cl 0.19158(10) 0.30225(10) 0.06888(5) 0.0544(3) Uani 1 1 d . . .
Cl5 Cl 0.30432(9) 0.48529(9) 0.19988(5) 0.0424(3) Uani 1 1 d . . .
Cl1 Cl 0.52200(7) 0.23779(8) 0.20223(4) 0.0256(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C1 Pd1 C37 85.88(12) . . ?
C1 Pd1 P2 95.67(9) . . ?
C37 Pd1 P2 167.80(9) . . ?
C1 Pd1 Cl1 170.98(9) . . ?
C37 Pd1 Cl1 91.54(8) . . ?
P2 Pd1 Cl1 88.68(4) . . ?
C1 Pd1 P1 60.53(9) . . ?
C37 Pd1 P1 36.64(8) . . ?
P2 Pd1 P1 135.34(3) . . ?
Cl1 Pd1 P1 120.88(3) . . ?
C2 C1 C6 116.4(3) . . ?
C2 C1 Pd1 125.2(2) . . ?
C6 C1 Pd1 117.6(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 122.8(3) . . ?
C5 C6 P1 126.2(3) . . ?
C1 C6 P1 110.8(2) . . ?
C37 P1 C6 102.86(15) . . ?
C37 P1 C13 116.97(14) . . ?
C6 P1 C13 112.20(15) . . ?
C37 P1 C7 109.27(15) . . ?
C6 P1 C7 110.46(14) . . ?
C13 P1 C7 105.12(15) . . ?
C37 P1 Pd1 47.31(9) . . ?
C6 P1 Pd1 71.01(11) . . ?
C13 P1 Pd1 162.92(11) . . ?
C7 P1 Pd1 88.57(11) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 P1 120.9(2) . . ?
C8 C7 P1 120.0(2) . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C14 C13 C18 119.3(3) . . ?
C14 C13 P1 120.3(2) . . ?
C18 C13 P1 120.4(3) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 119.3(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
C31 P2 C25 107.16(16) . . ?
C31 P2 C19 106.61(15) . . ?
C25 P2 C19 101.99(14) . . ?
C31 P2 Pd1 108.79(10) . . ?
C25 P2 Pd1 109.88(11) . . ?
C19 P2 Pd1 121.50(11) . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 P2 117.5(2) . . ?
C24 C19 P2 123.7(3) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C19 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C30 C25 C26 118.6(3) . . ?
C30 C25 P2 120.3(2) . . ?
C26 C25 P2 121.1(2) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 120.6(3) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 118.6(3) . . ?
C32 C31 P2 122.8(3) . . ?
C36 C31 P2 117.9(3) . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 P1 118.0(2) . . ?
C38 C37 Pd1 106.1(2) . . ?
P1 C37 Pd1 96.05(13) . . ?
C38 C37 H37 111.8 . . ?
P1 C37 H37 111.8 . . ?
Pd1 C37 H37 111.8 . . ?
O1 C38 C37 125.7(3) . . ?
O1 C38 C39 118.4(3) . . ?
C37 C38 C39 115.9(3) . . ?
C38 C39 S1 108.0(2) . . ?
C38 C39 H39A 110.1 . . ?
S1 C39 H39A 110.1 . . ?
C38 C39 H39B 110.1 . . ?
S1 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C41 S1 C40 100.48(17) . . ?
C41 S1 C39 100.43(16) . . ?
C40 S1 C39 101.80(15) . . ?
S1 C40 H40A 109.5 . . ?
S1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
S1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
S1 C41 H41A 109.5 . . ?
S1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 Cl2 O5 110.8(3) . . ?
O2 Cl2 O3 109.5(2) . . ?
O5 Cl2 O3 107.03(18) . . ?
O2 Cl2 O4 109.75(18) . . ?
O5 Cl2 O4 108.9(2) . . ?
O3 Cl2 O4 110.83(17) . . ?
Cl4 C42 Cl3 110.54(19) . . ?
Cl4 C42 Cl5 111.6(2) . . ?
Cl3 C42 Cl5 110.1(2) . . ?
Cl4 C42 H42 108.2 . . ?
Cl3 C42 H42 108.2 . . ?
Cl5 C42 H42 108.2 . . ?
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 C1 1.989(3) . ?
Pd1 C37 2.187(3) . ?
Pd1 P2 2.2906(11) . ?
Pd1 Cl1 2.3979(11) . ?
Pd1 P1 2.9588(13) . ?
C1 C2 1.388(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 P1 1.784(3) . ?
P1 C37 1.776(3) . ?
P1 C13 1.792(3) . ?
P1 C7 1.801(3) . ?
C7 C12 1.385(4) . ?
C7 C8 1.395(4) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.392(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.369(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
P2 C31 1.810(3) . ?
P2 C25 1.816(3) . ?
P2 C19 1.838(3) . ?
C19 C20 1.383(4) . ?
C19 C24 1.383(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.380(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.384(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(4) . ?
C31 C36 1.390(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.433(4) . ?
C37 H37 0.9800 . ?
C38 O1 1.223(3) . ?
C38 C39 1.529(4) . ?
C39 S1 1.803(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
S1 C41 1.775(3) . ?
S1 C40 1.781(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
Cl2 O2 1.360(3) . ?
Cl2 O5 1.393(3) . ?
Cl2 O3 1.407(2) . ?
Cl2 O4 1.419(2) . ?
C42 Cl4 1.751(4) . ?
C42 Cl3 1.753(4) . ?
C42 Cl5 1.755(4) . ?
C42 H42 0.9800 . ?
