#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123015.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_4123015
loop_
_publ_author_name
'Roesle, Philipp'
'Caporaso, Lucia'
'Schnitte, Manuel'
'Goldbach, Verena'
'Cavallo, Luigi'
'Mecking, Stefan'
_publ_section_title
;
 A Comprehensive Mechanistic Picture of the Isomerizing
 Alkoxycarbonylation of Plant Oils
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141121132036004
_journal_paper_doi               10.1021/ja508447d
_journal_year                    2014
_chemical_formula_moiety         'C21 H44 F3 O3 P2 Pd S, C F3 O3 S'
_chemical_formula_sum            'C22 H44 F6 O6 P2 Pd S2'
_chemical_formula_weight         751.03
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.818(5)
_cell_angle_beta                 85.071(5)
_cell_angle_gamma                86.760(5)
_cell_formula_units_Z            2
_cell_length_a                   10.7915(6)
_cell_length_b                   11.2935(6)
_cell_length_c                   12.4906(7)
_cell_measurement_reflns_used    35227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.90
_cell_volume                     1514.22(14)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24930
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0221P)²+0.8565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                6619
_reflns_number_total             7211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508447d_si_005.cif
_cod_data_source_block           d:\dtbpbpdotf
_cod_database_code               4123015
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
C1 C 0.66580(17) 0.99097(17) 0.61521(15) 0.0264(4) Uani 1 1 d .
H1A H 0.6126 0.9235 0.6148 0.032 Uiso 1 1 calc R
H1B H 0.6713 1.0282 0.5441 0.032 Uiso 1 1 calc R
H1C H 0.6300 1.0490 0.6691 0.032 Uiso 1 1 calc R
C2 C 0.8500(2) 0.86261(16) 0.55313(14) 0.0294(4) Uani 1 1 d .
H2A H 0.8532 0.9046 0.4842 0.035 Uiso 1 1 calc R
H2B H 0.7965 0.7956 0.5502 0.035 Uiso 1 1 calc R
H2C H 0.9342 0.8333 0.5674 0.035 Uiso 1 1 calc R
C3 C 0.88158(17) 1.05174(15) 0.64634(15) 0.0242(3) Uani 1 1 d .
H3C H 0.9658 1.0219 0.6601 0.029 Uiso 1 1 calc R
H3B H 0.8485 1.1066 0.7038 0.029 Uiso 1 1 calc R
H3A H 0.8845 1.0934 0.5773 0.029 Uiso 1 1 calc R
C4 C 0.79698(15) 0.94741(14) 0.64289(13) 0.0176(3) Uani 1 1 d .
C5 C 0.86129(15) 1.01433(15) 0.93658(14) 0.0219(3) Uani 1 1 d .
H5A H 0.8353 1.0693 0.9959 0.026 Uiso 1 1 calc R
H5B H 0.9060 1.0569 0.8781 0.026 Uiso 1 1 calc R
H5C H 0.9162 0.9501 0.9620 0.026 Uiso 1 1 calc R
C6 C 0.65186(15) 1.06414(14) 0.87107(14) 0.0194(3) Uani 1 1 d .
H6A H 0.6908 1.1168 0.8172 0.023 Uiso 1 1 calc R
H6B H 0.6266 1.1089 0.9372 0.023 Uiso 1 1 calc R
H6C H 0.5785 1.0318 0.8434 0.023 Uiso 1 1 calc R
C7 C 0.68433(15) 0.88717(14) 0.98626(13) 0.0186(3) Uani 1 1 d .
H7C H 0.6083 0.8555 0.9630 0.022 Uiso 1 1 calc R
H7B H 0.6633 0.9370 1.0500 0.022 Uiso 1 1 calc R
H7A H 0.7424 0.8214 1.0037 0.022 Uiso 1 1 calc R
C8 C 0.74560(14) 0.96191(13) 0.89524(12) 0.0159(3) Uani 1 1 d .
C9 C 0.95776(13) 0.81829(13) 0.78589(13) 0.0158(3) Uani 1 1 d .
H9A H 0.9934 0.7813 0.7175 0.019 Uiso 1 1 calc R
H9B H 1.0043 0.8895 0.7977 0.019 Uiso 1 1 calc R
C10 C 0.97674(14) 0.73033(14) 0.87808(13) 0.0169(3) Uani 1 1 d .
H10A H 1.0420 0.7585 0.9213 0.020 Uiso 1 1 calc R
H10B H 0.8984 0.7292 0.9255 0.020 Uiso 1 1 calc R
C11 C 1.01442(14) 0.60392(14) 0.83951(13) 0.0167(3) Uani 1 1 d .
H11A H 1.0026 0.5496 0.9015 0.020 Uiso 1 1 calc R
H11B H 1.1044 0.5999 0.8154 0.020 Uiso 1 1 calc R
C12 C 0.94318(13) 0.55833(13) 0.74794(12) 0.0150(3) Uani 1 1 d .
H12B H 0.9754 0.4758 0.7325 0.018 Uiso 1 1 calc R
H12A H 0.9670 0.6057 0.6834 0.018 Uiso 1 1 calc R
C13 C 0.8176(2) 0.53551(17) 0.53767(14) 0.0299(4) Uani 1 1 d .
H13A H 0.7936 0.5036 0.4701 0.036 Uiso 1 1 calc R
H13B H 0.9061 0.5150 0.5442 0.036 Uiso 1 1 calc R
H13C H 0.8031 0.6220 0.5383 0.036 Uiso 1 1 calc R
C14 C 0.77477(16) 0.34875(14) 0.63410(14) 0.0211(3) Uani 1 1 d .
H14A H 0.8612 0.3361 0.6520 0.025 Uiso 1 1 calc R
H14B H 0.7663 0.3146 0.5633 0.025 Uiso 1 1 calc R
H14C H 0.7194 0.3104 0.6882 0.025 Uiso 1 1 calc R
C15 C 0.60221(17) 0.50194(16) 0.61153(15) 0.0254(4) Uani 1 1 d .
H15C H 0.5499 0.4752 0.6740 0.030 Uiso 1 1 calc R
H15B H 0.5858 0.4568 0.5479 0.030 Uiso 1 1 calc R
H15A H 0.5830 0.5865 0.5995 0.030 Uiso 1 1 calc R
C16 C 0.73957(15) 0.48217(13) 0.63222(12) 0.0165(3) Uani 1 1 d .
C17 C 0.72507(15) 0.54499(14) 0.98316(12) 0.0178(3) Uani 1 1 d .
H17A H 0.8078 0.5749 0.9888 0.021 Uiso 1 1 calc R
H17B H 0.7012 0.4988 1.0475 0.021 Uiso 1 1 calc R
H17C H 0.6642 0.6119 0.9770 0.021 Uiso 1 1 calc R
C18 C 0.82445(15) 0.36123(14) 0.89433(13) 0.0180(3) Uani 1 1 d .
H18A H 0.7989 0.3141 0.9576 0.022 Uiso 1 1 calc R
H18B H 0.9062 0.3920 0.9026 0.022 Uiso 1 1 calc R
H18C H 0.8295 0.3113 0.8299 0.022 Uiso 1 1 calc R
C19 C 0.59850(15) 0.41665(14) 0.87934(13) 0.0190(3) Uani 1 1 d .
H19A H 0.5368 0.4825 0.8718 0.023 Uiso 1 1 calc R
H19B H 0.5768 0.3736 0.9459 0.023 Uiso 1 1 calc R
H19C H 0.5992 0.3627 0.8179 0.023 Uiso 1 1 calc R
C20 C 0.72819(14) 0.46546(13) 0.88310(12) 0.0148(3) Uani 1 1 d .
C21 C 0.32888(15) 0.77953(15) 0.66333(13) 0.0195(3) Uani 1 1 d .
C22 C 0.30993(18) 0.2733(2) 0.71576(16) 0.0341(5) Uani 1 1 d .
F1 F 0.26407(11) 0.88092(11) 0.65406(9) 0.0335(3) Uani 1 1 d .
F2 F 0.25362(11) 0.69173(11) 0.65254(9) 0.0333(3) Uani 1 1 d .
F3 F 0.41951(10) 0.77093(10) 0.58405(8) 0.0254(2) Uani 1 1 d .
F4 F 0.35099(13) 0.23451(19) 0.61860(11) 0.0637(5) Uani 1 1 d .
F5 F 0.38940(11) 0.22947(14) 0.78430(10) 0.0436(3) Uani 1 1 d .
F6 F 0.31790(15) 0.39132(15) 0.71441(15) 0.0628(5) Uani 1 1 d .
O1 O 0.48528(10) 0.85949(9) 0.79098(9) 0.0170(2) Uani 1 1 d .
O2 O 0.45911(10) 0.65202(10) 0.79359(9) 0.0170(2) Uani 1 1 d .
O3 O 0.28647(11) 0.78610(11) 0.87032(9) 0.0211(2) Uani 1 1 d .
O4 O 0.12536(13) 0.28944(14) 0.85827(10) 0.0326(3) Uani 1 1 d .
O5 O 0.15756(15) 0.10814(12) 0.75398(14) 0.0391(4) Uani 1 1 d .
O6 O 0.08199(11) 0.28965(12) 0.67091(10) 0.0250(3) Uani 1 1 d .
P1 P 0.79484(3) 0.86423(3) 0.77316(3) 0.01220(7) Uani 1 1 d .
P2 P 0.77318(3) 0.55766(3) 0.76096(3) 0.01174(7) Uani 1 1 d .
S1 S 0.39225(3) 0.76907(3) 0.79451(3) 0.01317(7) Uani 1 1 d .
S2 S 0.15004(3) 0.23501(3) 0.75439(3) 0.01764(8) Uani 1 1 d .
Pd1 Pd 0.649158(10) 0.727881(9) 0.774857(9) 0.01105(4) 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'
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'
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
C2 C4 C3 108.81(14)
C2 C4 C1 106.86(15)
C3 C4 C1 110.59(14)
C2 C4 P1 108.01(11)
C3 C4 P1 109.80(11)
C1 C4 P1 112.64(11)
C6 C8 C7 107.71(13)
C6 C8 C5 108.81(13)
C7 C8 C5 107.84(13)
C6 C8 P1 112.87(11)
C7 C8 P1 109.92(10)
C5 C8 P1 109.55(11)
C10 C9 P1 113.71(10)
C11 C10 C9 113.43(13)
C10 C11 C12 115.74(13)
C11 C12 P2 121.08(11)
C15 C16 C13 107.83(14)
C15 C16 C14 109.54(13)
C13 C16 C14 107.46(14)
C15 C16 P2 111.07(11)
C13 C16 P2 109.05(11)
C14 C16 P2 111.74(11)
C19 C20 C17 107.96(13)
C19 C20 C18 109.03(13)
C17 C20 C18 108.59(12)
C19 C20 P2 112.16(10)
C17 C20 P2 108.23(10)
C18 C20 P2 110.76(10)
F1 C21 F3 108.88(14)
F1 C21 F2 108.24(14)
F3 C21 F2 108.22(14)
F1 C21 S1 110.74(11)
F3 C21 S1 111.02(11)
F2 C21 S1 109.66(11)
F4 C22 F5 107.49(18)
F4 C22 F6 106.68(19)
F5 C22 F6 107.19(17)
F4 C22 S2 112.61(15)
F5 C22 S2 112.08(13)
F6 C22 S2 110.49(15)
S1 O1 Pd1 94.52(5)
S1 O2 Pd1 93.73(5)
C9 P1 C4 104.48(7)
C9 P1 C8 105.30(7)
C4 P1 C8 113.21(7)
C9 P1 Pd1 120.40(5)
C4 P1 Pd1 108.93(5)
C8 P1 Pd1 104.76(5)
C12 P2 C20 106.96(7)
C12 P2 C16 102.46(7)
C20 P2 C16 111.72(7)
C12 P2 Pd1 122.30(5)
C20 P2 Pd1 106.68(5)
C16 P2 Pd1 106.68(5)
O3 S1 O2 116.70(7)
O3 S1 O1 117.22(7)
O2 S1 O1 107.85(6)
O3 S1 C21 104.65(7)
O2 S1 C21 104.40(7)
O1 S1 C21 104.43(7)
O3 S1 Pd1 143.56(5)
O2 S1 Pd1 54.38(4)
O1 S1 Pd1 53.61(4)
C21 S1 Pd1 111.80(5)
O5 S2 O4 115.42(10)
O5 S2 O6 115.17(8)
O4 S2 O6 114.85(8)
O5 S2 C22 103.65(10)
O4 S2 C22 102.38(9)
O6 S2 C22 102.74(9)
O1 Pd1 O2 63.71(4)
O1 Pd1 P1 95.51(3)
O2 Pd1 P1 158.86(3)
O1 Pd1 P2 164.04(3)
O2 Pd1 P2 100.34(3)
P1 Pd1 P2 100.444(14)
O1 Pd1 S1 31.87(3)
O2 Pd1 S1 31.89(3)
P1 Pd1 S1 127.373(13)
P2 Pd1 S1 132.164(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C4 1.539(2)
C2 C4 1.528(2)
C3 C4 1.534(2)
C4 P1 1.8753(16)
C5 C8 1.540(2)
C6 C8 1.538(2)
C7 C8 1.539(2)
C8 P1 1.9052(15)
C9 C10 1.538(2)
C9 P1 1.8248(15)
C10 C11 1.530(2)
C11 C12 1.538(2)
C12 P2 1.8282(15)
C13 C16 1.533(2)
C14 C16 1.534(2)
C15 C16 1.530(2)
C16 P2 1.8942(15)
C17 C20 1.538(2)
C18 C20 1.540(2)
C19 C20 1.537(2)
C20 P2 1.8887(15)
C21 F1 1.318(2)
C21 F3 1.3304(19)
C21 F2 1.331(2)
C21 S1 1.8299(17)
C22 F4 1.323(2)
C22 F5 1.337(2)
C22 F6 1.340(3)
C22 S2 1.827(2)
O1 S1 1.4700(11)
O1 Pd1 2.2408(11)
O2 S1 1.4693(11)
O2 Pd1 2.2605(11)
O3 S1 1.4238(12)
O4 S2 1.4352(13)
O5 S2 1.4306(14)
O6 S2 1.4435(13)
P1 Pd1 2.2607(4)
P2 Pd1 2.2778(4)
S1 Pd1 2.7751(4)
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
P1 C9 C10 C11 107.66(13)
C9 C10 C11 C12 -43.03(18)
C10 C11 C12 P2 -55.83(18)
C10 C9 P1 C4 -170.33(11)
C10 C9 P1 C8 70.16(12)
C10 C9 P1 Pd1 -47.66(12)
C2 C4 P1 C9 60.42(13)
C3 C4 P1 C9 -58.09(13)
C1 C4 P1 C9 178.19(12)
C2 C4 P1 C8 174.45(12)
C3 C4 P1 C8 55.94(13)
C1 C4 P1 C8 -67.78(14)
C2 C4 P1 Pd1 -69.45(12)
C3 C4 P1 Pd1 172.04(10)
C1 C4 P1 Pd1 48.32(13)
C6 C8 P1 C9 145.34(11)
C7 C8 P1 C9 -94.40(11)
C5 C8 P1 C9 23.94(13)
C6 C8 P1 C4 31.81(13)
C7 C8 P1 C4 152.07(10)
C5 C8 P1 C4 -89.60(13)
C6 C8 P1 Pd1 -86.74(11)
C7 C8 P1 Pd1 33.53(11)
C5 C8 P1 Pd1 151.86(10)
C11 C12 P2 C20 -57.86(14)
C11 C12 P2 C16 -175.48(12)
C11 C12 P2 Pd1 65.35(13)
C19 C20 P2 C12 -157.49(11)
C17 C20 P2 C12 83.52(11)
C18 C20 P2 C12 -35.42(12)
C19 C20 P2 C16 -46.14(13)
C17 C20 P2 C16 -165.13(10)
C18 C20 P2 C16 75.93(12)
C19 C20 P2 Pd1 70.09(11)
C17 C20 P2 Pd1 -48.90(11)
C18 C20 P2 Pd1 -167.84(9)
C15 C16 P2 C12 -164.48(12)
C13 C16 P2 C12 -45.78(13)
C14 C16 P2 C12 72.87(13)
C15 C16 P2 C20 81.35(13)
C13 C16 P2 C20 -159.95(12)
C14 C16 P2 C20 -41.30(14)
C15 C16 P2 Pd1 -34.88(13)
C13 C16 P2 Pd1 83.82(12)
C14 C16 P2 Pd1 -157.53(10)
Pd1 O2 S1 O3 -138.37(6)
Pd1 O2 S1 O1 -3.96(7)
Pd1 O2 S1 C21 106.72(6)
Pd1 O1 S1 O3 138.13(6)
Pd1 O1 S1 O2 4.00(7)
Pd1 O1 S1 C21 -106.66(6)
F1 C21 S1 O3 55.83(14)
F3 C21 S1 O3 176.91(11)
F2 C21 S1 O3 -63.55(13)
F1 C21 S1 O2 178.96(11)
F3 C21 S1 O2 -59.96(13)
F2 C21 S1 O2 59.58(13)
F1 C21 S1 O1 -67.90(13)
F3 C21 S1 O1 53.17(13)
F2 C21 S1 O1 172.71(11)
F1 C21 S1 Pd1 -124.06(11)
F3 C21 S1 Pd1 -2.98(13)
F2 C21 S1 Pd1 116.56(10)
F4 C22 S2 O5 61.86(18)
F5 C22 S2 O5 -59.50(18)
F6 C22 S2 O5 -178.97(14)
F4 C22 S2 O4 -177.78(16)
F5 C22 S2 O4 60.87(18)
F6 C22 S2 O4 -58.60(16)
F4 C22 S2 O6 -58.39(18)
F5 C22 S2 O6 -179.74(15)
F6 C22 S2 O6 60.79(16)
S1 O1 Pd1 O2 -2.76(5)
S1 O1 Pd1 P1 -178.73(5)
S1 O1 Pd1 P2 -0.81(16)
S1 O2 Pd1 O1 2.76(5)
S1 O2 Pd1 P1 13.94(13)
S1 O2 Pd1 P2 -176.70(4)
C9 P1 Pd1 O1 168.79(7)
C4 P1 Pd1 O1 -70.71(6)
C8 P1 Pd1 O1 50.70(6)
C9 P1 Pd1 O2 158.73(10)
C4 P1 Pd1 O2 -80.77(10)
C8 P1 Pd1 O2 40.63(10)
C9 P1 Pd1 P2 -10.62(6)
C4 P1 Pd1 P2 109.88(5)
C8 P1 Pd1 P2 -128.72(5)
C9 P1 Pd1 S1 167.95(6)
C4 P1 Pd1 S1 -71.55(6)
C8 P1 Pd1 S1 49.85(5)
C12 P2 Pd1 O1 -179.81(12)
C20 P2 Pd1 O1 -56.47(13)
C16 P2 Pd1 O1 63.07(13)
C12 P2 Pd1 O2 -178.04(7)
C20 P2 Pd1 O2 -54.70(6)
C16 P2 Pd1 O2 64.85(6)
C12 P2 Pd1 P1 -1.92(6)
C20 P2 Pd1 P1 121.42(5)
C16 P2 Pd1 P1 -119.03(5)
C12 P2 Pd1 S1 179.61(6)
C20 P2 Pd1 S1 -57.05(5)
C16 P2 Pd1 S1 62.50(6)
O3 S1 Pd1 O1 -87.61(11)
O2 S1 Pd1 O1 -175.32(8)
C21 S1 Pd1 O1 92.22(8)
O3 S1 Pd1 O2 87.71(11)
O1 S1 Pd1 O2 175.32(8)
C21 S1 Pd1 O2 -92.47(8)
O3 S1 Pd1 P1 -86.02(9)
O2 S1 Pd1 P1 -173.72(6)
O1 S1 Pd1 P1 1.59(6)
C21 S1 Pd1 P1 93.81(6)
O3 S1 Pd1 P2 92.09(9)
O2 S1 Pd1 P2 4.38(6)
O1 S1 Pd1 P2 179.70(6)
C21 S1 Pd1 P2 -88.08(6)
