#------------------------------------------------------------------------------
#$Date: 2020-03-04 03:41:19 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248712 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/41/4134141.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_4134141
loop_
_publ_author_name
'de Gombert, Antoine'
'McKay, Alasdair I.'
'Davis, Christopher J.'
'Wheelhouse, Katherine M.'
'Willis, Michael C.'
_publ_section_title
;
 Mechanistic Studies of the Palladium-Catalyzed Desulfinative
 Cross-Coupling of Aryl Bromides and (Hetero)Aryl Sulfinate Salts.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3564
_journal_page_last               3576
_journal_paper_doi               10.1021/jacs.9b13260
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C62 H88 F2 O4 P2 Pd2 S2'
_chemical_formula_sum            'C62 H88 F2 O4 P2 Pd2 S2'
_chemical_formula_weight         1274.18
_chemical_name_common            '[(4-F-C6H4)Pd(PCy3)(SO2C6H4Me)]2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.501(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3684(4)
_cell_length_b                   24.2919(6)
_cell_length_c                   9.5064(2)
_cell_measurement_reflns_used    16816
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      28.6390
_cell_measurement_theta_min      1.7520
_cell_volume                     3044.80(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.12b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     35.00  63.00   0.50   27.12    --   20.00  54.00 126.52   56
  2  ω     74.00 100.00   0.50   27.12    --   20.00  54.00 126.52   52
  3  ω    -51.00 -17.00   0.50   27.12    --   20.00  54.00  90.00   68
  4  ω     47.00  73.00   0.50   27.12    --   20.00  54.00  90.00   52
  5  ω    -71.00  22.00   0.50   27.12    --   20.00  54.00   0.00  186
  6  ω     35.00  71.00   0.50   27.12    --   20.00  54.00   0.00   72
  7  ω     76.00 109.00   0.50   27.12    --   20.00  54.00   0.00   66
  8  ω    -67.00 -41.00   0.50   27.12    --   20.00  54.00-120.00   52
  9  ω    -39.00  25.00   0.50   27.12    --   20.00  54.00-120.00  128
 10  ω    -73.00 -30.00   0.50   27.12    --   20.00  54.00 -60.00   86
 11  ω    -25.00  34.00   0.50   27.12    --   20.00  54.00 -60.00  118
 12  ω     60.00  86.00   0.50   27.12    --   20.00  54.00 -60.00   52
 13  ω    -71.00   5.00   0.50   27.12    --   20.00  54.00  60.00  152
 14  ω     13.00  63.00   0.50   27.12    --   20.00  54.00  60.00  100
 15  ω    -72.00 108.00   0.50   27.12    --   20.00  54.00 -90.00  360
 16  ω    -74.00  33.00   0.50   27.12    --   20.00  54.00-180.00  214
 17  ω    -70.00 -42.00   0.50   27.12    --   20.00  54.00 -10.27   56
 18  ω    -71.00 109.00   0.50   27.12    --   20.00  54.00 150.00  360
 19  ω    -68.00  99.00   0.50   27.12    --   20.00  54.00-150.00  334
 20  ω    -73.00 -46.00   0.50   27.12    --   20.00  54.00 126.52   54
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0197261000
_diffrn_orient_matrix_UB_12      -0.0002273000
_diffrn_orient_matrix_UB_13      0.0740115000
_diffrn_orient_matrix_UB_21      0.0025252000
_diffrn_orient_matrix_UB_22      0.0291673000
_diffrn_orient_matrix_UB_23      -0.0000676000
_diffrn_orient_matrix_UB_31      -0.0499864000
_diffrn_orient_matrix_UB_32      0.0012705000
_diffrn_orient_matrix_UB_33      0.0157231000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            59366
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.757
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.12b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plank
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+3.5024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5651
_reflns_number_total             6673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b13260_si_001.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4134138--4134148.cif.'
_cod_database_code               4134141
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pd2 P2 F2 C62 H88 O4'
_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_max   0.977
_shelx_estimated_absorpt_t_min   0.702
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C13(H13), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C17(H17A,H17B), C8(H8A,H8B), C12(H12A,H12B), C11(H11A,H11B),
 C14(H14A,H14B), C3(H3A,H3B), C2(H2A,H2B), C6(H6A,H6B), C16(H16A,H16B),
 C15(H15A,H15B), C9(H9A,H9B), C10(H10A,H10B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C20(H20), C26(H26), C30(H30), C21(H21), C23(H23), C27(H27), C29(H29)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.115
_oxdiff_exptl_absorpt_empirical_full_min 0.869
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Pd1 Pd 0.42025(2) 0.44665(2) 0.32774(2) 0.02343(7) Uani 1 1 d .
P1 P 0.24774(5) 0.42813(3) 0.26889(7) 0.01908(15) Uani 1 1 d .
S1 S 0.59225(5) 0.46361(3) 0.38320(8) 0.02846(17) Uani 1 1 d .
O1 O 0.61726(17) 0.49612(10) 0.5158(3) 0.0439(6) Uani 1 1 d .
O2 O 0.64003(17) 0.48525(10) 0.2672(3) 0.0440(6) Uani 1 1 d .
C7 C 0.1823(2) 0.48481(11) 0.1605(3) 0.0214(6) Uani 1 1 d .
H7 H 0.109128 0.478128 0.149186 0.026 Uiso 1 1 calc R
C18 C 0.2496(2) 0.39131(12) 0.5530(3) 0.0260(6) Uani 1 1 d .
H18A H 0.238611 0.352954 0.526527 0.031 Uiso 1 1 calc R
H18B H 0.321733 0.398761 0.563811 0.031 Uiso 1 1 calc R
C19 C 0.4521(2) 0.39840(13) 0.1704(3) 0.0293(7) Uani 1 1 d .
C17 C 0.2124(2) 0.40219(13) 0.6940(3) 0.0292(7) Uani 1 1 d .
H17A H 0.245758 0.376942 0.765853 0.035 Uiso 1 1 calc R
H17B H 0.230657 0.439367 0.725510 0.035 Uiso 1 1 calc R
C13 C 0.1919(2) 0.42848(12) 0.4347(3) 0.0214(6) Uani 1 1 d .
H13 H 0.202170 0.466049 0.471847 0.026 Uiso 1 1 calc R
C8 C 0.2040(2) 0.54130(12) 0.2311(3) 0.0305(7) Uani 1 1 d .
H8A H 0.276357 0.548451 0.245121 0.037 Uiso 1 1 calc R
H8B H 0.182809 0.541188 0.323856 0.037 Uiso 1 1 calc R
C12 C 0.2121(2) 0.48641(12) 0.0115(3) 0.0285(7) Uani 1 1 d .
H12A H 0.284189 0.493695 0.020021 0.034 Uiso 1 1 calc R
H12B H 0.198545 0.450859 -0.034189 0.034 Uiso 1 1 calc R
C1 C 0.2095(2) 0.36488(12) 0.1641(3) 0.0234(6) Uani 1 1 d .
H1 H 0.250966 0.364211 0.088202 0.028 Uiso 1 1 calc R
C11 C 0.1530(2) 0.53082(13) -0.0805(3) 0.0331(7) Uani 1 1 d .
H11A H 0.081004 0.522819 -0.092277 0.040 Uiso 1 1 calc R
H11B H 0.172809 0.530979 -0.174151 0.040 Uiso 1 1 calc R
F1 F 0.5139(3) 0.30293(16) -0.1656(3) 0.1187(13) Uani 1 1 d .
C14 C 0.0772(2) 0.41869(13) 0.4190(3) 0.0269(6) Uani 1 1 d .
H14A H 0.041825 0.442564 0.345352 0.032 Uiso 1 1 calc R
H14B H 0.061744 0.380836 0.391059 0.032 Uiso 1 1 calc R
C3 C 0.0827(3) 0.31083(13) -0.0082(3) 0.0351(7) Uani 1 1 d .
H3A H 0.012026 0.308818 -0.052534 0.042 Uiso 1 1 calc R
H3B H 0.123410 0.314065 -0.083289 0.042 Uiso 1 1 calc R
C2 C 0.0989(2) 0.36192(13) 0.0879(3) 0.0293(7) Uani 1 1 d .
H2A H 0.053924 0.360347 0.158122 0.035 Uiso 1 1 calc R
H2B H 0.082631 0.394768 0.030715 0.035 Uiso 1 1 calc R
C24 C 0.4544(2) 0.42148(17) 0.0353(3) 0.0415(8) Uani 1 1 d .
H24 H 0.441360 0.458853 0.021370 0.050 Uiso 1 1 calc R
C25 C 0.6553(2) 0.39998(13) 0.4352(3) 0.0287(7) Uani 1 1 d .
C6 C 0.2366(2) 0.31211(12) 0.2509(3) 0.0294(7) Uani 1 1 d .
H6A H 0.307030 0.313703 0.296602 0.035 Uiso 1 1 calc R
H6B H 0.194849 0.309373 0.324847 0.035 Uiso 1 1 calc R
C16 C 0.0977(2) 0.39511(13) 0.6795(3) 0.0329(7) Uani 1 1 d .
H16A H 0.080329 0.356786 0.659860 0.039 Uiso 1 1 calc R
H16B H 0.076305 0.404887 0.768924 0.039 Uiso 1 1 calc R
C15 C 0.0416(2) 0.43063(14) 0.5611(3) 0.0333(7) Uani 1 1 d .
H15A H 0.053056 0.469148 0.585427 0.040 Uiso 1 1 calc R
H15B H -0.030674 0.423561 0.551438 0.040 Uiso 1 1 calc R
C9 C 0.1477(3) 0.58707(14) 0.1388(3) 0.0384(8) Uani 1 1 d .
H9A H 0.075205 0.581978 0.133307 0.046 Uiso 1 1 calc R
H9B H 0.165563 0.622424 0.183335 0.046 Uiso 1 1 calc R
C20 C 0.4749(2) 0.34274(14) 0.1891(4) 0.0388(8) Uani 1 1 d .
H20 H 0.476306 0.326697 0.278246 0.047 Uiso 1 1 calc R
C10 C 0.1736(3) 0.58723(13) -0.0114(3) 0.0355(7) Uani 1 1 d .
H10A H 0.244489 0.596659 -0.007324 0.043 Uiso 1 1 calc R
H10B H 0.133042 0.614813 -0.068570 0.043 Uiso 1 1 calc R
C4 C 0.1115(3) 0.25846(13) 0.0759(3) 0.0382(8) Uani 1 1 d .
H4A H 0.104467 0.227246 0.011416 0.046 Uiso 1 1 calc R
H4B H 0.065763 0.253023 0.144008 0.046 Uiso 1 1 calc R
C26 C 0.6255(3) 0.36893(14) 0.5439(3) 0.0377(8) Uani 1 1 d .
H26 H 0.573614 0.381335 0.590015 0.045 Uiso 1 1 calc R
C5 C 0.2201(3) 0.26129(13) 0.1549(3) 0.0383(8) Uani 1 1 d .
H5A H 0.266363 0.262473 0.086324 0.046 Uiso 1 1 calc R
H5B H 0.235052 0.228425 0.212480 0.046 Uiso 1 1 calc R
C30 C 0.7324(3) 0.38145(16) 0.3687(4) 0.0495(10) Uani 1 1 d .
H30 H 0.752805 0.401837 0.295622 0.059 Uiso 1 1 calc R
C21 C 0.4959(3) 0.31059(18) 0.0750(5) 0.0595(12) Uani 1 1 d .
H21 H 0.510108 0.273254 0.087177 0.071 Uiso 1 1 calc R
C23 C 0.4758(3) 0.3900(2) -0.0774(4) 0.0617(12) Uani 1 1 d .
H23 H 0.476883 0.405678 -0.166297 0.074 Uiso 1 1 calc R
C27 C 0.6733(3) 0.31957(16) 0.5829(4) 0.0504(10) Uani 1 1 d .
H27 H 0.652625 0.298925 0.655369 0.060 Uiso 1 1 calc R
C28 C 0.7500(3) 0.30026(18) 0.5179(5) 0.0654(12) Uani 1 1 d .
C29 C 0.7799(3) 0.33189(19) 0.4117(5) 0.0720(14) Uani 1 1 d .
H29 H 0.833065 0.319765 0.367740 0.086 Uiso 1 1 calc R
C22 C 0.4951(3) 0.3352(2) -0.0547(5) 0.0699(14) Uani 1 1 d .
C31 C 0.8012(5) 0.2455(2) 0.5599(8) 0.121(2) Uani 1 1 d .
H31A H 0.753896 0.221282 0.594341 0.181 Uiso 1 1 calc GR
H31B H 0.858506 0.251383 0.633686 0.181 Uiso 1 1 calc GR
H31C H 0.823496 0.229326 0.478386 0.181 Uiso 1 1 calc GR
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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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'
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
S1 Pd1 P1 178.85(3) . .
O1 Pd1 P1 87.50(6) 3_666 .
O1 Pd1 S1 93.65(6) 3_666 .
C19 Pd1 P1 91.81(8) . .
C19 Pd1 S1 87.06(8) . .
C19 Pd1 O1 175.24(12) . 3_666
C7 P1 Pd1 110.42(9) . .
C7 P1 C13 104.50(12) . .
C7 P1 C1 104.71(12) . .
C13 P1 Pd1 108.52(9) . .
C13 P1 C1 110.26(13) . .
C1 P1 Pd1 117.62(9) . .
O1 S1 Pd1 111.50(10) . .
O1 S1 C25 101.28(14) . .
O2 S1 Pd1 115.79(10) . .
O2 S1 O1 112.71(15) . .
O2 S1 C25 105.93(14) . .
C25 S1 Pd1 108.35(10) . .
S1 O1 Pd1 152.58(14) . 3_666
P1 C7 H7 108.0 . .
C8 C7 P1 112.59(18) . .
C8 C7 H7 108.0 . .
C8 C7 C12 108.8(2) . .
C12 C7 P1 111.23(19) . .
C12 C7 H7 108.0 . .
H18A C18 H18B 108.2 . .
C17 C18 H18A 109.7 . .
C17 C18 H18B 109.7 . .
C17 C18 C13 110.0(2) . .
C13 C18 H18A 109.7 . .
C13 C18 H18B 109.7 . .
C24 C19 Pd1 119.3(2) . .
C20 C19 Pd1 122.9(2) . .
C20 C19 C24 117.8(3) . .
C18 C17 H17A 109.3 . .
C18 C17 H17B 109.3 . .
H17A C17 H17B 108.0 . .
C16 C17 C18 111.6(2) . .
C16 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
P1 C13 H13 105.0 . .
C18 C13 P1 113.16(18) . .
C18 C13 H13 105.0 . .
C14 C13 P1 116.96(19) . .
C14 C13 C18 110.6(2) . .
C14 C13 H13 105.0 . .
C7 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C7 C8 C9 111.0(2) . .
H8A C8 H8B 108.0 . .
C9 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C7 C12 H12A 109.4 . .
C7 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C11 C12 C7 111.0(2) . .
C11 C12 H12A 109.4 . .
C11 C12 H12B 109.4 . .
P1 C1 H1 105.6 . .
C2 C1 P1 116.7(2) . .
C2 C1 H1 105.6 . .
C6 C1 P1 112.52(19) . .
C6 C1 H1 105.6 . .
C6 C1 C2 109.8(2) . .
C12 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
C12 C11 C10 110.4(2) . .
H11A C11 H11B 108.1 . .
C10 C11 H11A 109.6 . .
C10 C11 H11B 109.6 . .
C13 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C15 C14 C13 109.6(2) . .
C15 C14 H14A 109.7 . .
C15 C14 H14B 109.7 . .
H3A C3 H3B 108.0 . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C4 C3 C2 111.4(3) . .
C1 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
C3 C2 C1 110.4(3) . .
C3 C2 H2A 109.6 . .
C3 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
C19 C24 H24 119.2 . .
C23 C24 C19 121.7(4) . .
C23 C24 H24 119.2 . .
C26 C25 S1 119.6(2) . .
C30 C25 S1 120.8(3) . .
C30 C25 C26 119.6(3) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C5 C6 C1 110.8(2) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C17 C16 H16A 109.3 . .
C17 C16 H16B 109.3 . .
H16A C16 H16B 107.9 . .
C15 C16 C17 111.7(2) . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.3 . .
C14 C15 H15A 109.4 . .
C14 C15 H15B 109.4 . .
C16 C15 C14 111.0(2) . .
C16 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
H15A C15 H15B 108.0 . .
C8 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C10 C9 C8 111.8(3) . .
C10 C9 H9A 109.2 . .
C10 C9 H9B 109.2 . .
C19 C20 H20 119.7 . .
C19 C20 C21 120.7(4) . .
C21 C20 H20 119.7 . .
C11 C10 H10A 109.6 . .
C11 C10 H10B 109.6 . .
C9 C10 C11 110.4(3) . .
C9 C10 H10A 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
C3 C4 C5 111.1(3) . .
H4A C4 H4B 108.0 . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C25 C26 H26 120.2 . .
C27 C26 C25 119.6(3) . .
C27 C26 H26 120.2 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
C4 C5 C6 111.3(3) . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C25 C30 H30 120.3 . .
C25 C30 C29 119.3(4) . .
C29 C30 H30 120.3 . .
C20 C21 H21 120.6 . .
C22 C21 C20 118.8(4) . .
C22 C21 H21 120.6 . .
C24 C23 H23 120.8 . .
C22 C23 C24 118.3(4) . .
C22 C23 H23 120.8 . .
C26 C27 H27 119.1 . .
C28 C27 C26 121.7(4) . .
C28 C27 H27 119.1 . .
C27 C28 C29 118.0(4) . .
C27 C28 C31 121.4(5) . .
C29 C28 C31 120.5(5) . .
C30 C29 H29 119.2 . .
C28 C29 C30 121.6(4) . .
C28 C29 H29 119.2 . .
C21 C22 F1 118.0(5) . .
C23 C22 F1 119.3(4) . .
C23 C22 C21 122.7(4) . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3255(7) .
Pd1 S1 2.3097(8) .
Pd1 O1 2.155(2) 3_666
Pd1 C19 2.001(3) .
P1 C7 1.851(3) .
P1 C13 1.853(3) .
P1 C1 1.856(3) .
S1 O1 1.479(2) .
S1 O2 1.460(2) .
S1 C25 1.791(3) .
C7 H7 0.9800 .
C7 C8 1.534(4) .
C7 C12 1.534(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 C17 1.528(4) .
C18 C13 1.545(4) .
C19 C24 1.406(4) .
C19 C20 1.391(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C16 1.527(4) .
C13 H13 0.9800 .
C13 C14 1.534(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.534(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C11 1.525(4) .
C1 H1 0.9800 .
C1 C2 1.537(4) .
C1 C6 1.535(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C10 1.525(5) .
F1 C22 1.370(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.532(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 C2 1.535(4) .
C3 C4 1.518(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C24 H24 0.9300 .
C24 C23 1.384(5) .
C25 C26 1.389(4) .
C25 C30 1.371(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C5 1.529(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C15 1.515(4) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.523(4) .
C20 H20 0.9300 .
C20 C21 1.403(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.522(5) .
C26 H26 0.9300 .
C26 C27 1.380(5) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C30 H30 0.9300 .
C30 C29 1.390(5) .
C21 H21 0.9300 .
C21 C22 1.368(6) .
C23 H23 0.9300 .
C23 C22 1.366(7) .
C27 H27 0.9300 .
C27 C28 1.365(6) .
C28 C29 1.380(6) .
C28 C31 1.518(6) .
C29 H29 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
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 P1 C7 C8 -53.0(2) .
Pd1 P1 C7 C12 69.4(2) .
Pd1 P1 C13 C18 -51.5(2) .
Pd1 P1 C13 C14 178.29(19) .
Pd1 P1 C1 C2 -161.98(17) .
Pd1 P1 C1 C6 69.8(2) .
Pd1 S1 O1 Pd1 -24.8(4) 3_666
Pd1 S1 C25 C26 -54.4(3) .
Pd1 S1 C25 C30 125.3(3) .
Pd1 C19 C24 C23 -179.8(3) .
Pd1 C19 C20 C21 179.5(3) .
P1 C7 C8 C9 -179.5(2) .
P1 C7 C12 C11 176.4(2) .
P1 C13 C14 C15 -169.8(2) .
P1 C1 C2 C3 173.1(2) .
P1 C1 C6 C5 -170.7(2) .
S1 C25 C26 C27 179.2(3) .
S1 C25 C30 C29 180.0(3) .
O1 S1 C25 C26 62.9(3) .
O1 S1 C25 C30 -117.4(3) .
O2 S1 O1 Pd1 107.4(4) 3_666
O2 S1 C25 C26 -179.3(2) .
O2 S1 C25 C30 0.4(3) .
C7 P1 C13 C18 -169.3(2) .
C7 P1 C13 C14 60.5(2) .
C7 P1 C1 C2 -39.0(2) .
C7 P1 C1 C6 -167.2(2) .
C7 C8 C9 C10 -55.9(4) .
C7 C12 C11 C10 59.5(3) .
C18 C17 C16 C15 -54.9(3) .
C18 C13 C14 C15 58.7(3) .
C19 C24 C23 C22 -0.2(6) .
C19 C20 C21 C22 1.1(6) .
C17 C18 C13 P1 169.1(2) .
C17 C18 C13 C14 -57.5(3) .
C17 C16 C15 C14 55.9(3) .
C13 P1 C7 C8 63.5(2) .
C13 P1 C7 C12 -174.1(2) .
C13 P1 C1 C2 72.9(2) .
C13 P1 C1 C6 -55.3(2) .
C13 C18 C17 C16 55.1(3) .
C13 C14 C15 C16 -57.7(3) .
C8 C7 C12 C11 -59.0(3) .
C8 C9 C10 C11 55.1(4) .
C12 C7 C8 C9 56.8(3) .
C12 C11 C10 C9 -56.5(3) .
C1 P1 C7 C8 179.5(2) .
C1 P1 C7 C12 -58.1(2) .
C1 P1 C13 C18 78.7(2) .
C1 P1 C13 C14 -51.6(2) .
C1 C6 C5 C4 -56.7(3) .
C3 C4 C5 C6 55.4(4) .
C2 C1 C6 C5 57.6(3) .
C2 C3 C4 C5 -55.5(4) .
C24 C19 C20 C21 -2.3(5) .
C24 C23 C22 F1 178.4(4) .
C24 C23 C22 C21 -1.1(7) .
C25 S1 O1 Pd1 -139.9(4) 3_666
C25 C26 C27 C28 0.3(6) .
C25 C30 C29 C28 1.3(7) .
C6 C1 C2 C3 -57.4(3) .
C20 C19 C24 C23 1.9(5) .
C20 C21 C22 F1 -178.8(4) .
C20 C21 C22 C23 0.7(7) .
C4 C3 C2 C1 56.8(3) .
C26 C25 C30 C29 -0.3(6) .
C26 C27 C28 C29 0.6(7) .
C26 C27 C28 C31 -179.1(5) .
C30 C25 C26 C27 -0.5(5) .
C27 C28 C29 C30 -1.4(8) .
C31 C28 C29 C30 178.3(5) .
