#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/52/4065286.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_4065286
loop_
_publ_author_name
'Roth, Katrina E.'
'Blum, Suzanne A.'
_publ_section_title
;
 Direct Observation of Gold/Palladium Transmetalation in an Organogold
 Heck Reaction
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4811
_journal_paper_doi               10.1021/om2006886
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C30 H29 F3 O3.5 P Pd S'
_chemical_formula_weight         671.96
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                105.8604(6)
_cell_angle_beta                 104.5466(6)
_cell_angle_gamma                100.9315(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0441(6)
_cell_length_b                   12.2319(8)
_cell_length_c                   12.7930(8)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.18
_cell_volume                     1406.00(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16247
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.7381
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.458
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0271P)²+0.9515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                5967
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2006886_si_002.cif
_cod_data_source_block           sab10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4065286.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H29 F3 O3.50 P Pd S'
_cod_database_code               4065286
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 0.546294(12) 0.766926(10) 0.567411(10) 0.01484(4) Uani 1 1 d . . .
S1 S 0.77621(4) 0.65560(4) 0.46446(4) 0.01942(9) Uani 1 1 d . . .
P1 P 0.71994(4) 0.85828(4) 0.74531(4) 0.01638(9) Uani 1 1 d . . .
F1 F 0.80371(14) 0.59211(12) 0.26066(11) 0.0412(3) Uani 1 1 d . . .
F2 F 0.60964(14) 0.64100(11) 0.26386(10) 0.0365(3) Uani 1 1 d . . .
F3 F 0.62998(14) 0.47357(10) 0.27893(10) 0.0382(3) Uani 1 1 d . . .
O1 O 0.64896(12) 0.63255(10) 0.50074(10) 0.0201(2) Uani 1 1 d . . .
O2 O 0.87458(14) 0.59024(12) 0.49564(12) 0.0273(3) Uani 1 1 d . . .
O3 O 0.83408(14) 0.77816(11) 0.48102(11) 0.0270(3) Uani 1 1 d . . .
C1 C 0.36510(18) 0.68452(17) 0.39825(15) 0.0221(3) Uani 1 1 d . . .
C2 C 0.32325(18) 0.63937(16) 0.47434(15) 0.0215(3) Uani 1 1 d . . .
C3 C 0.23974(19) 0.69262(16) 0.54770(17) 0.0231(4) Uani 1 1 d . . .
H1A H 0.401(2) 0.6448(18) 0.3504(18) 0.018(5) Uiso 1 1 d . . .
H1B H 0.339(2) 0.7494(19) 0.3856(18) 0.024(5) Uiso 1 1 d . . .
H2A H 0.334(2) 0.5665(19) 0.4736(18) 0.023(5) Uiso 1 1 d . . .
H3A H 0.256(2) 0.6675(19) 0.6137(19) 0.028(5) Uiso 1 1 d . . .
H3B H 0.146(3) 0.664(2) 0.510(2) 0.032(6) Uiso 1 1 d . . .
C4 C 0.28707(18) 0.82563(15) 0.58416(14) 0.0190(3) Uani 1 1 d . . .
C5 C 0.19362(18) 0.89534(16) 0.59339(15) 0.0223(3) Uani 1 1 d . . .
H5A H 0.0958 0.8596 0.5811 0.027 Uiso 1 1 calc R . .
C6 C 0.2422(2) 1.01717(17) 0.62051(15) 0.0240(4) Uani 1 1 d . . .
H6A H 0.1780 1.0646 0.6275 0.029 Uiso 1 1 calc R . .
C7 C 0.38455(19) 1.06926(16) 0.63727(15) 0.0222(3) Uani 1 1 d . . .
H7A H 0.4172 1.1521 0.6537 0.027 Uiso 1 1 calc R . .
C8 C 0.47989(18) 1.00046(15) 0.63014(14) 0.0200(3) Uani 1 1 d . . .
H8A H 0.5776 1.0367 0.6426 0.024 Uiso 1 1 calc R . .
C9 C 0.43251(17) 0.87922(15) 0.60493(14) 0.0177(3) Uani 1 1 d . . .
C10 C 0.7001(2) 0.58700(16) 0.30885(16) 0.0259(4) Uani 1 1 d . . .
C11 C 0.85943(18) 0.78246(15) 0.76324(14) 0.0190(3) Uani 1 1 d . . .
C12 C 1.00178(19) 0.83697(17) 0.78176(15) 0.0241(4) Uani 1 1 d . . .
H12A H 1.0299 0.9171 0.7860 0.029 Uiso 1 1 calc R . .
C13 C 1.1032(2) 0.77429(19) 0.79407(17) 0.0295(4) Uani 1 1 d . . .
H13A H 1.2005 0.8120 0.8068 0.035 Uiso 1 1 calc R . .
C14 C 1.0636(2) 0.65772(19) 0.78792(16) 0.0299(4) Uani 1 1 d . . .
H14A H 1.1333 0.6153 0.7960 0.036 Uiso 1 1 calc R . .
C15 C 0.9217(2) 0.60278(17) 0.76987(16) 0.0289(4) Uani 1 1 d . . .
H15A H 0.8943 0.5228 0.7664 0.035 Uiso 1 1 calc R . .
C16 C 0.8199(2) 0.66434(16) 0.75695(16) 0.0254(4) Uani 1 1 d . . .
H16A H 0.7227 0.6261 0.7437 0.030 Uiso 1 1 calc R . .
C17 C 0.66198(19) 0.85738(17) 0.86913(15) 0.0247(4) Uani 1 1 d . . .
C18 C 0.7595(2) 0.86819(18) 0.97216(16) 0.0272(4) Uani 1 1 d . B .
H18A H 0.8568 0.8773 0.9758 0.033 Uiso 0.50 1 calc PR A 1
H18B H 0.8557 0.8657 0.9768 0.033 Uiso 0.50 1 d PR A 2
C19 C 0.727(2) 0.867(2) 1.0650(14) 0.037(4) Uani 0.50 1 d P B 1
H19A H 0.7986 0.8983 1.1383 0.045 Uiso 0.50 1 calc PR B 1
C20 C 0.5827(5) 0.8169(5) 1.0534(3) 0.0336(9) Uani 0.50 1 d P B 1
H20A H 0.5570 0.8014 1.1156 0.040 Uiso 0.50 1 calc PR B 1
C21 C 0.4807(4) 0.7916(5) 0.9490(4) 0.0385(10) Uani 0.50 1 d P B 1
H21A H 0.3823 0.7631 0.9402 0.046 Uiso 0.50 1 calc PR B 1
C22 C 0.5205(4) 0.8074(4) 0.8562(3) 0.0253(7) Uani 0.50 1 d P B 1
H22A H 0.4497 0.7835 0.7832 0.030 Uiso 0.50 1 calc PR B 1
C19B C 0.710(2) 0.872(2) 1.0689(12) 0.035(4) Uani 0.50 1 d P B 2
H19B H 0.7638 0.8551 1.1322 0.042 Uiso 0.50 1 calc PR B 2
C20B C 0.5829(5) 0.9006(5) 1.0682(3) 0.0338(9) Uani 0.50 1 d P B 2
H20B H 0.5578 0.9162 1.1365 0.041 Uiso 0.50 1 calc PR B 2
C21B C 0.4920(5) 0.9071(5) 0.9711(4) 0.0436(12) Uani 0.50 1 d P B 2
H21B H 0.4039 0.9243 0.9724 0.052 Uiso 0.50 1 calc PR B 2
C22B C 0.5289(4) 0.8886(5) 0.8710(3) 0.0334(9) Uani 0.50 1 d P B 2
H22B H 0.4683 0.8962 0.8048 0.040 Uiso 0.50 1 calc PR B 2
C23 C 0.81357(17) 1.01174(15) 0.77476(14) 0.0181(3) Uani 1 1 d . . .
C24 C 0.86247(18) 1.03986(16) 0.68941(15) 0.0212(3) Uani 1 1 d . B .
H24A H 0.8480 0.9793 0.6194 0.025 Uiso 1 1 calc R . .
C25 C 0.93205(19) 1.15612(16) 0.70688(16) 0.0237(4) Uani 1 1 d . . .
H25A H 0.9658 1.1750 0.6492 0.028 Uiso 1 1 calc R B .
C26 C 0.9521(2) 1.24454(17) 0.80894(17) 0.0282(4) Uani 1 1 d . B .
H26A H 0.9994 1.3241 0.8209 0.034 Uiso 1 1 calc R . .
C27 C 0.9034(2) 1.21710(17) 0.89325(17) 0.0305(4) Uani 1 1 d . . .
H27A H 0.9174 1.2780 0.9629 0.037 Uiso 1 1 calc R B .
C28 C 0.83416(19) 1.10117(16) 0.87659(15) 0.0242(4) Uani 1 1 d . B .
H28A H 0.8008 1.0829 0.9347 0.029 Uiso 1 1 calc R . .
O4 O 0.5000 0.5000 0.0000 0.0593(7) Uani 1 2 d S . .
C29 C 0.6412(6) 0.5594(5) -0.0174(4) 0.0502(13) Uani 0.50 1 d P C 1
H29A H 0.6171 0.5904 -0.0814 0.060 Uiso 0.50 1 calc PR C 1
H29B H 0.6993 0.6270 0.0529 0.060 Uiso 0.50 1 calc PR C 1
C30 C 0.7173(4) 0.4842(4) -0.0399(3) 0.0820(11) Uani 1 1 d . . .
H30A H 0.8048 0.5245 -0.0502 0.123 Uiso 0.50 1 calc PR C 1
H30B H 0.6608 0.4179 -0.1104 0.123 Uiso 0.50 1 calc PR C 1
H30C H 0.7429 0.4543 0.0239 0.123 Uiso 0.50 1 calc PR C 1
H30D H 0.7733 0.4292 -0.0513 0.123 Uiso 0.50 1 d PR C 2
H30E H 0.6897 0.5056 -0.1074 0.123 Uiso 0.50 1 d PR C 2
H30F H 0.7731 0.5537 0.0245 0.123 Uiso 0.50 1 d PR C 2
C31 C 0.5806(6) 0.4275(5) -0.0163(4) 0.0530(13) Uani 0.50 1 d P C 2
H31A H 0.5238 0.3550 -0.0821 0.064 Uiso 0.50 1 calc PR C 2
H31B H 0.6093 0.4043 0.0526 0.064 Uiso 0.50 1 calc PR C 2
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'
F F 0.0171 0.0103 '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
C9 Pd1 O1 171.61(6) . .
C9 Pd1 C1 84.19(7) . .
O1 Pd1 C1 87.47(6) . .
C9 Pd1 C2 81.46(7) . .
O1 Pd1 C2 92.22(6) . .
C1 Pd1 C2 34.72(7) . .
C9 Pd1 P1 91.70(5) . .
O1 Pd1 P1 96.65(3) . .
C1 Pd1 P1 175.74(5) . .
C2 Pd1 P1 143.48(5) . .
O2 S1 O3 117.83(8) . .
O2 S1 O1 113.77(8) . .
O3 S1 O1 113.62(7) . .
O2 S1 C10 103.50(8) . .
O3 S1 C10 103.64(8) . .
O1 S1 C10 101.86(8) . .
C23 P1 C17 105.61(8) . .
C23 P1 C11 105.36(8) . .
C17 P1 C11 101.52(8) . .
C23 P1 Pd1 115.16(5) . .
C17 P1 Pd1 116.30(6) . .
C11 P1 Pd1 111.49(6) . .
S1 O1 Pd1 124.91(7) . .
C2 C1 Pd1 73.04(10) . .
C2 C1 H1A 120.3(13) . .
Pd1 C1 H1A 105.0(13) . .
C2 C1 H1B 120.6(13) . .
Pd1 C1 H1B 102.7(13) . .
H1A C1 H1B 117.9(19) . .
C1 C2 C3 123.94(17) . .
C1 C2 Pd1 72.24(10) . .
C3 C2 Pd1 101.12(11) . .
C1 C2 H2A 118.2(13) . .
C3 C2 H2A 117.2(13) . .
Pd1 C2 H2A 105.2(13) . .
C4 C3 C2 110.18(14) . .
C4 C3 H3A 110.5(13) . .
C2 C3 H3A 108.4(13) . .
C4 C3 H3B 111.6(15) . .
C2 C3 H3B 109.9(15) . .
H3A C3 H3B 106.1(19) . .
C5 C4 C9 119.57(16) . .
C5 C4 C3 123.14(15) . .
C9 C4 C3 117.23(15) . .
C4 C5 C6 120.44(16) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C7 C6 C5 119.85(16) . .
C7 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
C6 C7 C8 120.22(17) . .
C6 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C9 C8 C7 120.15(16) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C8 C9 C4 119.71(15) . .
C8 C9 Pd1 124.67(12) . .
C4 C9 Pd1 114.68(12) . .
F2 C10 F3 107.96(16) . .
F2 C10 F1 107.64(16) . .
F3 C10 F1 107.60(15) . .
F2 C10 S1 111.79(12) . .
F3 C10 S1 111.32(13) . .
F1 C10 S1 110.36(13) . .
C12 C11 C16 119.20(16) . .
C12 C11 P1 122.67(14) . .
C16 C11 P1 118.12(13) . .
C11 C12 C13 120.02(18) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C14 C13 C12 120.52(18) . .
C14 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
C13 C14 C15 119.81(17) . .
C13 C14 H14A 120.1 . .
C15 C14 H14A 120.1 . .
C16 C15 C14 120.05(18) . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C15 C16 C11 120.40(17) . .
C15 C16 H16A 119.8 . .
C11 C16 H16A 119.8 . .
C22 C17 C18 114.7(2) . .
C22 C17 C22B 38.5(2) . .
C18 C17 C22B 118.4(2) . .
C22 C17 P1 121.22(19) . .
C18 C17 P1 120.55(14) . .
C22B C17 P1 117.3(2) . .
C19 C18 C17 124.7(9) . .
C19 C18 C19B 6.8(19) . .
C17 C18 C19B 118.6(8) . .
C19 C18 H18A 117.6 . .
C17 C18 H18A 117.8 . .
C19B C18 H18A 123.5 . .
C19 C18 H18B 114.2 . .
C17 C18 H18B 120.5 . .
C19B C18 H18B 120.6 . .
H18A C18 H18B 9.0 . .
C18 C19 C20 118.4(12) . .
C18 C19 H19A 120.9 . .
C20 C19 H19A 120.7 . .
C21 C20 C19 117.8(7) . .
C21 C20 H20A 121.1 . .
C19 C20 H20A 121.1 . .
C20 C21 C22 120.6(4) . .
C20 C21 H21A 119.7 . .
C22 C21 H21A 119.7 . .
C17 C22 C21 120.9(3) . .
C17 C22 H22A 119.6 . .
C21 C22 H22A 119.6 . .
C20B C19B C18 118.8(10) . .
C20B C19B H19B 120.6 . .
C18 C19B H19B 120.6 . .
C21B C20B C19B 121.8(6) . .
C21B C20B H20B 119.1 . .
C19B C20B H20B 119.2 . .
C20B C21B C22B 120.1(4) . .
C20B C21B H21B 119.9 . .
C22B C21B H21B 119.9 . .
C21B C22B C17 119.2(4) . .
C21B C22B H22B 120.4 . .
C17 C22B H22B 120.4 . .
C28 C23 C24 119.50(16) . .
C28 C23 P1 122.51(13) . .
C24 C23 P1 117.96(13) . .
C25 C24 C23 120.15(16) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C26 C25 C24 119.79(17) . .
C26 C25 H25A 120.1 . .
C24 C25 H25A 120.1 . .
C27 C26 C25 120.19(18) . .
C27 C26 H26A 119.9 . .
C25 C26 H26A 119.9 . .
C26 C27 C28 120.36(18) . .
C26 C27 H27A 119.8 . .
C28 C27 H27A 119.8 . .
C27 C28 C23 120.01(17) . .
C27 C28 H28A 120.0 . .
C23 C28 H28A 120.0 . .
C31 O4 C31 180.0(5) . 2_665
C31 O4 C29 112.3(3) . 2_665
C31 O4 C29 67.7(3) 2_665 2_665
C31 O4 C29 67.7(3) . .
C31 O4 C29 112.3(3) 2_665 .
C29 O4 C29 180.0 2_665 .
C30 C29 O4 111.9(4) . .
C30 C29 H29A 109.2 . .
O4 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
O4 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C30 C29 H30E 41.0 . .
O4 C29 H30E 123.1 . .
H29A C29 H30E 68.4 . .
H29B C29 H30E 125.9 . .
C30 C29 H30F 42.6 . .
O4 C29 H30F 129.7 . .
H29A C29 H30F 119.8 . .
H29B C29 H30F 66.8 . .
H30E C29 H30F 70.0 . .
C29 C30 C31 67.8(3) . .
C29 C30 H30A 109.5 . .
C31 C30 H30A 176.1 . .
C29 C30 H30B 109.5 . .
C31 C30 H30B 74.3 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
C31 C30 H30C 69.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C30 H30D 176.1 . .
C31 C30 H30D 110.2 . .
H30A C30 H30D 72.3 . .
H30B C30 H30D 72.7 . .
H30C C30 H30D 66.7 . .
C29 C30 H30E 74.4 . .
C31 C30 H30E 109.2 . .
H30A C30 H30E 72.2 . .
H30B C30 H30E 65.1 . .
H30C C30 H30E 174.4 . .
H30D C30 H30E 109.5 . .
C29 C30 H30F 68.7 . .
C31 C30 H30F 109.0 . .
H30A C30 H30F 67.1 . .
H30B C30 H30F 174.5 . .
H30C C30 H30F 75.9 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
O4 C31 C30 112.5(4) . .
O4 C31 H31A 109.1 . .
C30 C31 H31A 109.1 . .
O4 C31 H31B 109.1 . .
C30 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C9 1.9834(16) .
Pd1 O1 2.1934(12) .
Pd1 C1 2.2682(17) .
Pd1 C2 2.2781(17) .
Pd1 P1 2.3123(4) .
S1 O2 1.4318(13) .
S1 O3 1.4368(13) .
S1 O1 1.4701(12) .
S1 C10 1.8250(19) .
P1 C23 1.8209(17) .
P1 C17 1.8216(18) .
P1 C11 1.8230(17) .
F1 C10 1.336(2) .
F2 C10 1.329(2) .
F3 C10 1.331(2) .
C1 C2 1.357(3) .
C1 H1A 0.87(2) .
C1 H1B 0.92(2) .
C2 C3 1.509(2) .
C2 H2A 0.91(2) .
C3 C4 1.507(2) .
C3 H3A 0.96(2) .
C3 H3B 0.89(2) .
C4 C5 1.388(2) .
C4 C9 1.407(2) .
C5 C6 1.391(3) .
C5 H5A 0.9500 .
C6 C7 1.386(3) .
C6 H6A 0.9500 .
C7 C8 1.393(2) .
C7 H7A 0.9500 .
C8 C9 1.387(2) .
C8 H8A 0.9500 .
C11 C12 1.388(2) .
C11 C16 1.398(2) .
C12 C13 1.390(3) .
C12 H12A 0.9500 .
C13 C14 1.380(3) .
C13 H13A 0.9500 .
C14 C15 1.387(3) .
C14 H14A 0.9500 .
C15 C16 1.383(3) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C17 C22 1.385(4) .
C17 C18 1.386(3) .
C17 C22B 1.462(4) .
C18 C19 1.313(18) .
C18 C19B 1.436(17) .
C18 H18A 0.9500 .
C18 H18B 0.9601 .
C19 C20 1.41(2) .
C19 H19A 0.9500 .
C20 C21 1.377(6) .
C20 H20A 0.9500 .
C21 C22 1.393(5) .
C21 H21A 0.9500 .
C22 H22A 0.9500 .
C19B C20B 1.39(3) .
C19B H19B 0.9500 .
C20B C21B 1.376(6) .
C20B H20B 0.9500 .
C21B C22B 1.393(5) .
C21B H21B 0.9500 .
C22B H22B 0.9500 .
C23 C28 1.391(2) .
C23 C24 1.401(2) .
C24 C25 1.390(2) .
C24 H24A 0.9500 .
C25 C26 1.389(3) .
C25 H25A 0.9500 .
C26 C27 1.384(3) .
C26 H26A 0.9500 .
C27 C28 1.388(3) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
O4 C31 1.319(6) .
O4 C31 1.319(6) 2_665
O4 C29 1.564(5) 2_665
O4 C29 1.564(5) .
C29 C30 1.322(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 H30E 1.4093 .
C29 H30F 1.3211 .
C30 C31 1.556(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 H30D 0.9600 .
C30 H30E 0.9599 .
C30 H30F 0.9600 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
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_1
C9 Pd1 P1 C23 -62.70(8) .
O1 Pd1 P1 C23 116.52(7) .
C1 Pd1 P1 C23 -78.2(7) .
C2 Pd1 P1 C23 -140.60(10) .
C9 Pd1 P1 C17 61.62(9) .
O1 Pd1 P1 C17 -119.16(8) .
C1 Pd1 P1 C17 46.1(7) .
C2 Pd1 P1 C17 -16.28(11) .
C9 Pd1 P1 C11 177.34(8) .
O1 Pd1 P1 C11 -3.44(7) .
C1 Pd1 P1 C11 161.9(7) .
C2 Pd1 P1 C11 99.44(10) .
O2 S1 O1 Pd1 141.07(9) .
O3 S1 O1 Pd1 2.54(11) .
C10 S1 O1 Pd1 -108.25(9) .
C9 Pd1 O1 S1 101.2(4) .
C1 Pd1 O1 S1 107.62(9) .
C2 Pd1 O1 S1 142.03(9) .
P1 Pd1 O1 S1 -73.46(8) .
C9 Pd1 C1 C2 -83.38(12) .
O1 Pd1 C1 C2 97.57(11) .
P1 Pd1 C1 C2 -67.8(7) .
Pd1 C1 C2 C3 91.64(16) .
C9 Pd1 C2 C1 92.13(12) .
O1 Pd1 C2 C1 -82.34(11) .
P1 Pd1 C2 C1 173.36(9) .
C9 Pd1 C2 C3 -30.18(11) .
O1 Pd1 C2 C3 155.35(11) .
C1 Pd1 C2 C3 -122.31(17) .
P1 Pd1 C2 C3 51.05(15) .
C1 C2 C3 C4 -36.0(2) .
Pd1 C2 C3 C4 39.98(16) .
C2 C3 C4 C5 143.11(17) .
C2 C3 C4 C9 -34.3(2) .
C9 C4 C5 C6 1.4(3) .
C3 C4 C5 C6 -175.95(16) .
C4 C5 C6 C7 0.7(3) .
C5 C6 C7 C8 -1.8(3) .
C6 C7 C8 C9 0.7(3) .
C7 C8 C9 C4 1.4(2) .
C7 C8 C9 Pd1 169.68(13) .
C5 C4 C9 C8 -2.4(2) .
C3 C4 C9 C8 175.09(15) .
C5 C4 C9 Pd1 -171.87(12) .
C3 C4 C9 Pd1 5.6(2) .
O1 Pd1 C9 C8 -113.0(4) .
C1 Pd1 C9 C8 -119.44(15) .
C2 Pd1 C9 C8 -154.34(15) .
P1 Pd1 C9 C8 61.70(14) .
O1 Pd1 C9 C4 55.9(4) .
C1 Pd1 C9 C4 49.41(13) .
C2 Pd1 C9 C4 14.51(12) .
P1 Pd1 C9 C4 -129.45(12) .
O2 S1 C10 F2 -177.11(13) .
O3 S1 C10 F2 -53.58(15) .
O1 S1 C10 F2 64.60(15) .
O2 S1 C10 F3 62.06(15) .
O3 S1 C10 F3 -174.41(13) .
O1 S1 C10 F3 -56.23(14) .
O2 S1 C10 F1 -57.35(14) .
O3 S1 C10 F1 66.18(14) .
O1 S1 C10 F1 -175.64(12) .
C23 P1 C11 C12 -6.78(16) .
C17 P1 C11 C12 -116.70(15) .
Pd1 P1 C11 C12 118.81(14) .
C23 P1 C11 C16 173.77(13) .
C17 P1 C11 C16 63.85(15) .
Pd1 P1 C11 C16 -60.64(14) .
C16 C11 C12 C13 -0.2(3) .
P1 C11 C12 C13 -179.59(14) .
C11 C12 C13 C14 0.1(3) .
C12 C13 C14 C15 -0.3(3) .
C13 C14 C15 C16 0.6(3) .
C14 C15 C16 C11 -0.7(3) .
C12 C11 C16 C15 0.5(3) .
P1 C11 C16 C15 179.94(14) .
C23 P1 C17 C22 127.3(3) .
C11 P1 C17 C22 -122.9(3) .
Pd1 P1 C17 C22 -1.8(3) .
C23 P1 C17 C18 -74.92(18) .
C11 P1 C17 C18 34.81(18) .
Pd1 P1 C17 C18 156.00(14) .
C23 P1 C17 C22B 83.1(3) .
C11 P1 C17 C22B -167.2(3) .
Pd1 P1 C17 C22B -46.0(3) .
C22 C17 C18 C19 -19.8(13) .
C22B C17 C18 C19 23.3(13) .
P1 C17 C18 C19 -178.9(12) .
C22 C17 C18 C19B -23.4(11) .
C22B C17 C18 C19B 19.7(11) .
P1 C17 C18 C19B 177.5(11) .
C17 C18 C19 C20 20(2) .
C19B C18 C19 C20 48(13) .
C18 C19 C20 C21 -11(2) .
C19 C20 C21 C22 4.3(14) .
C18 C17 C22 C21 11.7(5) .
C22B C17 C22 C21 -93.6(6) .
P1 C17 C22 C21 170.6(4) .
C20 C21 C22 C17 -5.1(8) .
C19 C18 C19B C20B -173(16) .
C17 C18 C19B C20B -19(2) .
C18 C19B C20B C21B 10(2) .
C19B C20B C21B C22B -2.2(13) .
C20B C21B C22B C17 2.6(8) .
C22 C17 C22B C21B 83.2(6) .
C18 C17 C22B C21B -11.6(6) .
P1 C17 C22B C21B -170.1(4) .
C17 P1 C23 C28 2.14(17) .
C11 P1 C23 C28 -104.82(15) .
Pd1 P1 C23 C28 131.89(13) .
C17 P1 C23 C24 -176.02(13) .
C11 P1 C23 C24 77.02(14) .
Pd1 P1 C23 C24 -46.26(14) .
C28 C23 C24 C25 0.5(3) .
P1 C23 C24 C25 178.74(13) .
C23 C24 C25 C26 -0.5(3) .
C24 C25 C26 C27 0.2(3) .
C25 C26 C27 C28 0.0(3) .
C26 C27 C28 C23 0.1(3) .
C24 C23 C28 C27 -0.3(3) .
P1 C23 C28 C27 -178.46(15) .
C31 O4 C29 C30 3.5(4) .
C31 O4 C29 C30 -176.5(4) 2_665
C29 O4 C29 C30 -137(3) 2_665
O4 C29 C30 C31 -3.0(3) .
C31 O4 C31 C30 -34(22) 2_665
C29 O4 C31 C30 177.0(3) 2_665
C29 O4 C31 C30 -3.0(3) .
C29 C30 C31 O4 3.6(4) .
