#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/07/2010713.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010713
loop_
_publ_author_name
'Thompson, Catharine'
'Kruger, Gert J.'
'Meyer, Wolfgang H.'
'Brüll, Robert'
'Raubenheimer, Helgard G.'
_publ_section_title
;[2-(Isopropylthio)benzoato-O,S]phenyl(triphenylphosphine)palladium(II)
 tetrahydrofuran solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              332
_journal_page_last               333
_journal_paper_doi               10.1107/S0108270199016480
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Pd (C10 H11 O2 S) (C6 H5) (C18 H15 P)] , C4 H8 O'
_chemical_formula_moiety         'C34 H31 O2 P Pd S , C4 H8 O'
_chemical_formula_sum            'C38 H39 O3 P Pd S'
_chemical_formula_weight         713.12
_chemical_name_systematic
;
[(2-isopropylthio)benzoato-O,S]phenyl(triphenylphosphine)palladium(II)
tetrahydrofuran solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.1420(10)
_cell_angle_beta                 95.8030(10)
_cell_angle_gamma                96.2440(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8574(6)
_cell_length_b                   10.9503(6)
_cell_length_c                   16.5057(10)
_cell_measurement_reflns_used    7829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.26
_cell_volume                     1730.19(18)
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .921
_diffrn_measured_fraction_theta_max .921
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .017
_diffrn_reflns_av_sigmaI/netI    .035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7829
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    .677
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .82
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .66
_refine_diff_density_min         -.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0318P)²+2.4317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .097
_reflns_number_gt                5028
_reflns_number_total             5613
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1232.cif
_cod_data_source_block           I
_cod_original_cell_volume        1730.2(2)
_cod_original_formula_sum        'C38 H39 O3 P1 Pd1 S1'
_cod_database_code               2010713
_cod_database_fobs_code          2010713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pd .60081(3) .75046(3) .722268(17) .03841(10) Uani d . 1 . . Pd
P .76178(9) .85819(8) .82645(6) .0360(2) Uani d . 1 . . P
S .45320(11) .61017(9) .61663(6) .0473(2) Uani d . 1 . . S
O41 .4665(3) .7017(2) .80562(16) .0495(7) Uani d . 1 . . O
O42 .3153(4) .5801(3) .8552(2) .0755(10) Uani d . 1 . . O
C41 .4007(4) .5951(4) .8078(2) .0480(10) Uani d . 1 . . C
C42 .4270(4) .4801(4) .7481(2) .0483(10) Uani d . 1 . . C
C43 .4295(5) .3691(4) .7782(3) .0632(12) Uani d . 1 . . C
H43 .4185 .3696 .8336 .076 Uiso calc R 1 . . H
C44 .4475(6) .2592(4) .7289(4) .0772(15) Uani d . 1 . . C
H44 .4523 .1874 .7512 .093 Uiso calc R 1 . . H
C45 .4586(6) .2553(4) .6461(3) .0753(14) Uani d . 1 . . C
H45 .4682 .1802 .6122 .090 Uiso calc R 1 . . H
C46 .4555(5) .3627(4) .6132(3) .0625(12) Uani d . 1 . . C
H46 .4616 .3598 .5571 .075 Uiso calc R 1 . . H
C47 .4432(4) .4755(3) .6646(2) .0454(9) Uani d . 1 . . C
C51 .2805(5) .6577(4) .6177(3) .0581(11) Uani d . 1 . . C
H51 .2586 .6749 .6749 .057(12) Uiso calc R 1 . . H
C52 .2845(6) .7765(5) .5823(4) .0785(15) Uani d . 1 . . C
H521 .1968 .8069 .5836 .095(19) Uiso calc R 1 . . H
H522 .3047 .7591 .5260 .084(18) Uiso calc R 1 . . H
H523 .3544 .8387 .6147 .078(16) Uiso calc R 1 . . H
C53 .1753(6) .5546(6) .5663(5) .098(2) Uani d . 1 . . C
H531 .1858 .4772 .5845 .11(2) Uiso calc R 1 . . H
H532 .1892 .5460 .5089 .13(3) Uiso calc R 1 . . H
H533 .0845 .5754 .5729 .12(2) Uiso calc R 1 . . H
C31 .7046(4) .8153(4) .6382(2) .0469(9) Uani d . 1 . . C
C32 .8022(5) .7541(5) .5991(3) .0614(12) Uani d . 1 . . C
H32 .8267 .6810 .6145 .074 Uiso calc R 1 . . H
C33 .8645(6) .8008(7) .5365(3) .0875(18) Uani d . 1 . . C
H33 .9303 .7588 .5106 .105 Uiso calc R 1 . . H
C34 .8292(8) .9077(8) .5133(4) .103(2) Uani d . 1 . . C
H34 .8718 .9393 .4722 .123 Uiso calc R 1 . . H
C35 .7314(8) .9686(6) .5504(4) .098(2) Uani d . 1 . . C
H35 .7057 1.0402 .5334 .118 Uiso calc R 1 . . H
C36 .6702(5) .9238(5) .6133(3) .0702(14) Uani d . 1 . . C
H36 .6054 .9671 .6391 .084 Uiso calc R 1 . . H
C111 .7117(4) 1.0047(3) .8766(2) .0407(8) Uani d . 1 . . C
C112 .8047(5) 1.1093(4) .9138(3) .0601(12) Uani d . 1 . . C
H112 .8979 1.1096 .9090 .072 Uiso calc R 1 . . H
C113 .7581(6) 1.2125(4) .9579(3) .0755(15) Uani d . 1 . . C
H113 .8206 1.2820 .9829 .091 Uiso calc R 1 . . H
C114 .6217(7) 1.2137(5) .9653(3) .0751(15) Uani d . 1 . . C
H114 .5914 1.2837 .9951 .090 Uiso calc R 1 . . H
C115 .5297(6) 1.1117(5) .9288(3) .0765(15) Uani d . 1 . . C
H115 .4368 1.1123 .9343 .092 Uiso calc R 1 . . H
C116 .5736(5) 1.0080(4) .8840(3) .0583(11) Uani d . 1 . . C
H116 .5099 .9397 .8585 .070 Uiso calc R 1 . . H
C121 .9402(4) .8938(3) .8071(2) .0417(9) Uani d . 1 . . C
C122 1.0435(4) .8344(4) .8389(3) .0523(10) Uani d . 1 . . C
H122 1.0230 .7758 .8718 .063 Uiso calc R 1 . . H
C123 1.1779(5) .8606(5) .8227(3) .0699(13) Uani d . 1 . . C
H123 1.2471 .8202 .8446 .084 Uiso calc R 1 . . H
C124 1.2072(5) .9462(5) .7742(3) .0716(14) Uani d . 1 . . C
H124 1.2972 .9644 .7633 .086 Uiso calc R 1 . . H
C125 1.1057(5) 1.0061(5) .7413(3) .0676(13) Uani d . 1 . . C
H125 1.1270 1.0641 .7081 .081 Uiso calc R 1 . . H
C126 .9722(4) .9804(4) .7575(3) .0543(10) Uani d . 1 . . C
H126 .9035 1.0210 .7352 .065 Uiso calc R 1 . . H
C131 .7733(4) .7668(3) .9089(2) .0400(8) Uani d . 1 . . C
C132 .8075(4) .8223(4) .9913(2) .0507(10) Uani d . 1 . . C
H132 .8256 .9090 1.0064 .061 Uiso calc R 1 . . H
C133 .8148(5) .7488(5) 1.0513(3) .0660(13) Uani d . 1 . . C
H133 .8386 .7866 1.1067 .079 Uiso calc R 1 . . H
C134 .7877(5) .6218(5) 1.0304(3) .0734(14) Uani d . 1 . . C
H134 .7927 .5730 1.0711 .088 Uiso calc R 1 . . H
C135 .7530(6) .5669(5) .9488(4) .0790(16) Uani d . 1 . . C
H135 .7345 .4802 .9343 .095 Uiso calc R 1 . . H
C136 .7450(5) .6383(4) .8877(3) .0626(12) Uani d . 1 . . C
H136 .7206 .5998 .8324 .075 Uiso calc R 1 . . H
O61 1.0980(15) .6298(16) .3639(8) .152(4) Uiso d PG .402(4) A 1 O
C61 1.013(2) .6997(15) .3359(10) .152(4) Uiso d PG .402(4) A 1 C
H61A 1.0569 .7855 .3439 .183 Uiso calc PR .402(4) A 1 H
H61B .9323 .6983 .3646 .183 Uiso calc PR .402(4) A 1 H
C62 .978(2) .6515(18) .2526(12) .152(4) Uiso d PG .402(4) A 1 C
H62A 1.0409 .6884 .2195 .183 Uiso calc PR .402(4) A 1 H
H62B .8849 .6644 .2341 .183 Uiso calc PR .402(4) A 1 H
C63 .989(2) .5250(18) .2493(12) .152(4) Uiso d PG .402(4) A 1 C
H63A .9059 .4809 .2628 .183 Uiso calc PR .402(4) A 1 H
H63B 1.0080 .4854 .1950 .183 Uiso calc PR .402(4) A 1 H
C64 1.0985(18) .5293(17) .3089(11) .152(4) Uiso d PG .402(4) A 1 C
H64A 1.0888 .4559 .3342 .183 Uiso calc PR .402(4) A 1 H
H64B 1.1840 .5324 .2845 .183 Uiso calc PR .402(4) A 1 H
O62 1.1878(18) .6391(17) .2557(12) .133(6) Uiso d PG .272(9) B 2 O
C65 1.057(2) .612(2) .2115(13) .133(6) Uiso d PG .272(9) B 2 C
H65A 1.0390 .5241 .1856 .159 Uiso calc PR .272(9) B 2 H
H65B 1.0485 .6617 .1685 .159 Uiso calc PR .272(9) B 2 H
C66 .959(3) .642(2) .2716(15) .133(6) Uiso d PG .272(9) B 2 C
H66A .9306 .5708 .2963 .159 Uiso calc PR .272(9) B 2 H
H66B .8778 .6702 .2459 .159 Uiso calc PR .272(9) B 2 H
C67 1.042(3) .745(2) .3342(14) .133(6) Uiso d PG .272(9) B 2 C
H67A 1.0398 .8255 .3172 .159 Uiso calc PR .272(9) B 2 H
H67B 1.0103 .7501 .3883 .159 Uiso calc PR .272(9) B 2 H
C68 1.181(2) .706(2) .3347(13) .133(6) Uiso d PG .272(9) B 2 C
H68A 1.2505 .7791 .3477 .159 Uiso calc PR .272(9) B 2 H
H68B 1.1960 .6546 .3760 .159 Uiso calc PR .272(9) B 2 H
O63 1.1887(17) .6006(18) .3255(10) .143(5) Uiso d PG .325(9) C 3 O
C69 1.122(2) .5059(18) .2695(13) .143(5) Uiso d PG .325(9) C 3 C
H69A 1.0871 .4387 .2962 .171 Uiso calc PR .325(9) C 3 H
H69B 1.1820 .4738 .2303 .171 Uiso calc PR .325(9) C 3 H
C610 1.012(2) .553(2) .2287(14) .143(5) Uiso d PG .325(9) C 3 C
H61C .9304 .5451 .2566 .171 Uiso calc PR .325(9) C 3 H
H61D .9903 .5097 .1714 .171 Uiso calc PR .325(9) C 3 H
C611 1.066(2) .6800(19) .2342(15) .143(5) Uiso d PG .325(9) C 3 C
H61E 1.1223 .6901 .1903 .171 Uiso calc PR .325(9) C 3 H
H61F .9934 .7328 .2322 .171 Uiso calc PR .325(9) C 3 H
C612 1.146(2) .7068(17) .3123(12) .143(5) Uiso d PG .325(9) C 3 C
H61G 1.2236 .7694 .3129 .171 Uiso calc PR .325(9) C 3 H
H61H 1.0910 .7383 .3551 .171 Uiso calc PR .325(9) C 3 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.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_publ_flag
C31 Pd O41 170.24(14) yes
C31 Pd P 90.77(11) yes
O41 Pd P 92.60(8) yes
C31 Pd S 90.71(11) yes
O41 Pd S 87.47(8) yes
P Pd S 170.55(4) yes
C131 P C111 103.81(17) ?
C131 P C121 104.26(17) ?
C111 P C121 106.13(17) ?
C131 P Pd 107.90(12) ?
C111 P Pd 112.97(12) ?
C121 P Pd 120.26(12) ?
C47 S C51 103.8(2) ?
C47 S Pd 98.71(13) ?
C51 S Pd 107.62(15) ?
C41 O41 Pd 129.4(3) ?
O42 C41 O41 123.4(4) ?
O42 C41 C42 117.3(4) ?
O41 C41 C42 119.3(4) ?
C47 C42 C43 117.3(4) ?
C47 C42 C41 125.2(3) ?
C43 C42 C41 117.4(4) ?
C44 C43 C42 122.0(5) ?
C44 C43 H43 119.0 ?
C42 C43 H43 119.0 ?
C45 C44 C43 119.9(5) ?
C45 C44 H44 120.1 ?
C43 C44 H44 120.1 ?
C44 C45 C46 120.2(5) ?
C44 C45 H45 119.9 ?
C46 C45 H45 119.9 ?
C45 C46 C47 119.7(4) ?
C45 C46 H46 120.1 ?
C47 C46 H46 120.1 ?
C42 C47 C46 120.8(4) ?
C42 C47 S 123.6(3) ?
C46 C47 S 115.6(3) ?
C53 C51 C52 111.4(4) ?
C53 C51 S 109.9(4) ?
C52 C51 S 106.4(3) ?
C53 C51 H51 109.7 ?
C52 C51 H51 109.7 ?
S C51 H51 109.7 ?
C51 C52 H521 109.5 ?
C51 C52 H522 109.5 ?
H521 C52 H522 109.5 ?
C51 C52 H523 109.5 ?
H521 C52 H523 109.5 ?
H522 C52 H523 109.5 ?
C51 C53 H531 109.5 ?
C51 C53 H532 109.5 ?
H531 C53 H532 109.5 ?
C51 C53 H533 109.5 ?
H531 C53 H533 109.5 ?
H532 C53 H533 109.5 ?
C32 C31 C36 118.1(4) ?
C32 C31 Pd 123.7(3) ?
C36 C31 Pd 118.1(3) ?
C31 C32 C33 120.7(5) ?
C31 C32 H32 119.7 ?
C33 C32 H32 119.7 ?
C34 C33 C32 120.1(6) ?
C34 C33 H33 119.9 ?
C32 C33 H33 119.9 ?
C33 C34 C35 120.1(5) ?
C33 C34 H34 119.9 ?
C35 C34 H34 119.9 ?
C34 C35 C36 120.2(6) ?
C34 C35 H35 119.9 ?
C36 C35 H35 119.9 ?
C31 C36 C35 120.9(6) ?
C31 C36 H36 119.6 ?
C35 C36 H36 119.6 ?
C116 C111 C112 118.6(4) ?
C116 C111 P 117.3(3) ?
C112 C111 P 123.9(3) ?
C111 C112 C113 119.9(5) ?
C111 C112 H112 120.1 ?
C113 C112 H112 120.1 ?
C114 C113 C112 120.8(5) ?
C114 C113 H113 119.6 ?
C112 C113 H113 119.6 ?
C115 C114 C113 119.7(5) ?
C115 C114 H114 120.1 ?
C113 C114 H114 120.1 ?
C114 C115 C116 120.5(5) ?
C114 C115 H115 119.7 ?
C116 C115 H115 119.7 ?
C111 C116 C115 120.5(4) ?
C111 C116 H116 119.7 ?
C115 C116 H116 119.7 ?
C122 C121 C126 118.8(4) ?
C122 C121 P 121.6(3) ?
C126 C121 P 119.6(3) ?
C121 C122 C123 121.1(4) ?
C121 C122 H122 119.5 ?
C123 C122 H122 119.5 ?
C124 C123 C122 119.2(5) ?
C124 C123 H123 120.4 ?
C122 C123 H123 120.4 ?
C123 C124 C125 120.8(5) ?
C123 C124 H124 119.6 ?
C125 C124 H124 119.6 ?
C124 C125 C126 120.0(5) ?
C124 C125 H125 120.0 ?
C126 C125 H125 120.0 ?
C125 C126 C121 120.0(4) ?
C125 C126 H126 120.0 ?
C121 C126 H126 120.0 ?
C136 C131 C132 119.3(4) ?
C136 C131 P 118.6(3) ?
C132 C131 P 122.1(3) ?
C133 C132 C131 119.8(4) ?
C133 C132 H132 120.1 ?
C131 C132 H132 120.1 ?
C134 C133 C132 121.0(4) ?
C134 C133 H133 119.5 ?
C132 C133 H133 119.5 ?
C133 C134 C135 119.2(4) ?
C133 C134 H134 120.4 ?
C135 C134 H134 120.4 ?
C134 C135 C136 121.0(5) ?
C134 C135 H135 119.5 ?
C136 C135 H135 119.5 ?
C131 C136 C135 119.7(4) ?
C131 C136 H136 120.1 ?
C135 C136 H136 120.1 ?
C61 O61 C64 109.8 ?
O61 C61 C62 106.7 ?
O61 C61 H61A 110.4 ?
C62 C61 H61A 110.4 ?
O61 C61 H61B 110.4 ?
C62 C61 H61B 110.4 ?
H61A C61 H61B 108.6 ?
C61 C62 C63 101.9 ?
C61 C62 H62A 111.4 ?
C63 C62 H62A 111.4 ?
C61 C62 H62B 111.4 ?
C63 C62 H62B 111.4 ?
H62A C62 H62B 109.2 ?
C64 C63 C62 101.9 ?
C64 C63 H63A 111.4 ?
C62 C63 H63A 111.4 ?
C64 C63 H63B 111.4 ?
C62 C63 H63B 111.4 ?
H63A C63 H63B 109.3 ?
O61 C64 C63 106.7 ?
O61 C64 H64A 110.4 ?
C63 C64 H64A 110.4 ?
O61 C64 H64B 110.4 ?
C63 C64 H64B 110.4 ?
H64A C64 H64B 108.6 ?
C65 O62 C68 109.8 ?
O62 C65 C66 106.8 ?
O62 C65 H65A 110.4 ?
C66 C65 H65A 110.4 ?
O62 C65 H65B 110.4 ?
C66 C65 H65B 110.4 ?
H65A C65 H65B 108.6 ?
C65 C66 C67 101.9 ?
C65 C66 H66A 111.4 ?
C67 C66 H66A 111.4 ?
C65 C66 H66B 111.4 ?
C67 C66 H66B 111.4 ?
H66A C66 H66B 109.3 ?
C68 C67 C66 101.9 ?
C68 C67 H67A 111.4 ?
C66 C67 H67A 111.4 ?
C68 C67 H67B 111.4 ?
C66 C67 H67B 111.4 ?
H67A C67 H67B 109.3 ?
O62 C68 C67 106.7 ?
O62 C68 H68A 110.4 ?
C67 C68 H68A 110.4 ?
O62 C68 H68B 110.4 ?
C67 C68 H68B 110.4 ?
H68A C68 H68B 108.6 ?
C612 O63 C69 109.8 ?
O63 C69 C610 106.8 ?
O63 C69 H69A 110.4 ?
C610 C69 H69A 110.4 ?
O63 C69 H69B 110.4 ?
C610 C69 H69B 110.4 ?
H69A C69 H69B 108.6 ?
C69 C610 C611 101.9 ?
C69 C610 H61C 111.4 ?
C611 C610 H61C 111.4 ?
C69 C610 H61D 111.4 ?
C611 C610 H61D 111.4 ?
H61C C610 H61D 109.3 ?
C612 C611 C610 101.9 ?
C612 C611 H61E 111.4 ?
C610 C611 H61E 111.4 ?
C612 C611 H61F 111.4 ?
C610 C611 H61F 111.4 ?
H61E C611 H61F 109.3 ?
O63 C612 C611 106.7 ?
O63 C612 H61G 110.4 ?
C611 C612 H61G 110.4 ?
O63 C612 H61H 110.4 ?
C611 C612 H61H 110.4 ?
H61G C612 H61H 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C31 . 1.988(4) yes
Pd O41 . 2.098(3) yes
Pd P . 2.2788(10) yes
Pd S . 2.3611(10) yes
P C131 . 1.828(4) ?
P C111 . 1.814(4) ?
P C121 . 1.831(4) ?
S C47 . 1.791(4) ?
S C51 . 1.835(5) ?
O41 C41 . 1.281(5) ?
O42 C41 . 1.223(5) ?
C41 C42 . 1.519(6) ?
C42 C47 . 1.397(5) ?
C42 C43 . 1.394(6) ?
C43 C44 . 1.369(7) ?
C43 H43 . .9300 ?
C44 C45 . 1.374(7) ?
C44 H44 . .9300 ?
C45 C46 . 1.381(6) ?
C45 H45 . .9300 ?
C46 C47 . 1.393(6) ?
C46 H46 . .9300 ?
C51 C53 . 1.516(7) ?
C51 C52 . 1.516(6) ?
C51 H51 . .9800 ?
C52 H521 . .9600 ?
C52 H522 . .9600 ?
C52 H523 . .9600 ?
C53 H531 . .9600 ?
C53 H532 . .9600 ?
C53 H533 . .9600 ?
C31 C32 . 1.381(6) ?
C31 C36 . 1.388(6) ?
C32 C33 . 1.397(7) ?
C32 H32 . .9300 ?
C33 C34 . 1.363(9) ?
C33 H33 . .9300 ?
C34 C35 . 1.365(10) ?
C34 H34 . .9300 ?
C35 C36 . 1.387(7) ?
C35 H35 . .9300 ?
C36 H36 . .9300 ?
C111 C116 . 1.382(6) ?
C111 C112 . 1.393(5) ?
C112 C113 . 1.381(6) ?
C112 H112 . .9300 ?
C113 C114 . 1.364(8) ?
C113 H113 . .9300 ?
C114 C115 . 1.365(7) ?
C114 H114 . .9300 ?
C115 C116 . 1.379(6) ?
C115 H115 . .9300 ?
C116 H116 . .9300 ?
C121 C122 . 1.375(5) ?
C121 C126 . 1.390(5) ?
C122 C123 . 1.387(6) ?
C122 H122 . .9300 ?
C123 C124 . 1.362(7) ?
C123 H123 . .9300 ?
C124 C125 . 1.373(7) ?
C124 H124 . .9300 ?
C125 C126 . 1.378(6) ?
C125 H125 . .9300 ?
C126 H126 . .9300 ?
C131 C136 . 1.379(5) ?
C131 C132 . 1.380(5) ?
C132 C133 . 1.383(6) ?
C132 H132 . .9300 ?
C133 C134 . 1.363(7) ?
C133 H133 . .9300 ?
C134 C135 . 1.367(7) ?
C134 H134 . .9300 ?
C135 C136 . 1.383(6) ?
C135 H135 . .9300 ?
C136 H136 . .9300 ?
O61 C61 . 1.297(12) ?
O61 C64 . 1.298(12) ?
C61 C62 . 1.377(13) ?
C61 H61A . .9700 ?
C61 H61B . .9700 ?
C62 C63 . 1.393(13) ?
C62 H62A . .9700 ?
C62 H62B . .9700 ?
C63 C64 . 1.377(13) ?
C63 H63A . .9700 ?
C63 H63B . .9700 ?
C64 H64A . .9700 ?
C64 H64B . .9700 ?
O62 C65 . 1.392(17) ?
O62 C68 . 1.392(17) ?
C65 C66 . 1.477(18) ?
C65 H65A . .9700 ?
C65 H65B . .9700 ?
C66 C67 . 1.495(18) ?
C66 H66A . .9700 ?
C66 H66B . .9700 ?
C67 C68 . 1.477(18) ?
C67 H67A . .9700 ?
C67 H67B . .9700 ?
C68 H68A . .9700 ?
C68 H68B . .9700 ?
O63 C612 . 1.325(15) ?
O63 C69 . 1.325(15) ?
C69 C610 . 1.405(16) ?
C69 H69A . .9700 ?
C69 H69B . .9700 ?
C610 C611 . 1.423(16) ?
C610 H61C . .9700 ?
C610 H61D . .9700 ?
C611 C612 . 1.406(16) ?
C611 H61E . .9700 ?
C611 H61F . .9700 ?
C612 H61G . .9700 ?
C612 H61H . .9700 ?
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_publ_flag
Pd O41 C41 O42 -173.2(3) ?
Pd O41 C41 C42 6.0(5) ?
O41 C41 C42 C43 141.3(4) yes
O41 C41 C42 C47 -41.5(6) yes
C41 C42 C43 C44 177.7(5) ?
C47 C46 C42 C43 -177.7(6) ?
C42 C43 C44 C45 -2.5(8) ?
C41 C42 C47 S 6.8(6) ?
C42 C47 S C51 -67.5(4) yes
