#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:16:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178686 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079705.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_4079705
loop_
_publ_author_name
'R Thomas'
'Tritschler, Ulrich'
'Roesle, Philipp'
'Göttker-Schnetmann, Inigo'
'Müller, Heiko M.'
'Caporaso, Lucia'
'Poater, Albert'
'Cavallo, Luigi'
'Mecking, Stefan'
_publ_section_title
;
 Activation and Deactivation of Neutral Palladium(II) Phosphinesulfonato
 Polymerization Catalysts
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8388
_journal_paper_doi               10.1021/om300969d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C32 H46 O5 P2 Pd S, 0.5(C6 H6)'
_chemical_formula_sum            'C35 H49 O5 P2 Pd S'
_chemical_formula_weight         750.14
_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                92.336(7)
_cell_angle_beta                 100.896(7)
_cell_angle_gamma                96.725(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5966(8)
_cell_length_b                   12.0664(10)
_cell_length_c                   15.6496(14)
_cell_measurement_reflns_used    62474
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.09
_cell_volume                     1763.6(3)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18155
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8205
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+1.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                5709
_reflns_number_total             6520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300969d_si_002.cif
_cod_data_source_block           d:\POPdH_PtBu3
_cod_database_code               4079705
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
Pd1 Pd 0.17262(2) 0.142505(17) 0.277287(13) 0.02447(7) Uani 1 1 d .
H36 H 0.092(4) 0.119(3) 0.347(2) 0.041(9) Uiso 1 1 d .
P1 P 0.18845(7) -0.04657(6) 0.28177(4) 0.02264(15) Uani 1 1 d .
S1 S 0.42174(8) 0.09895(6) 0.18037(4) 0.02912(16) Uani 1 1 d .
P2 P 0.10639(8) 0.32325(6) 0.28560(5) 0.02781(16) Uani 1 1 d .
C7 C 0.3039(3) -0.1001(2) 0.37342(17) 0.0234(5) Uani 1 1 d .
O1 O 0.1798(2) -0.01567(16) 0.46894(12) 0.0288(4) Uani 1 1 d .
O3 O 0.2951(2) 0.16023(16) 0.17274(13) 0.0337(5) Uani 1 1 d .
O4 O 0.4949(2) 0.09736(18) 0.26979(13) 0.0360(5) Uani 1 1 d .
O2 O -0.0593(2) -0.03922(18) 0.14558(14) 0.0375(5) Uani 1 1 d .
C8 C 0.2900(3) -0.0739(2) 0.45972(17) 0.0237(5) Uani 1 1 d .
O5 O 0.5093(2) 0.13564(18) 0.11891(14) 0.0405(5) Uani 1 1 d .
C12 C 0.4140(3) -0.1615(2) 0.36076(18) 0.0261(6) Uani 1 1 d .
H12A H 0.4258 -0.1790 0.3043 0.031 Uiso 1 1 calc R
C2 C 0.2529(3) -0.1048(2) 0.18846(17) 0.0252(5) Uani 1 1 d .
C10 C 0.4913(3) -0.1694(2) 0.51522(18) 0.0288(6) Uani 1 1 d .
H10A H 0.5542 -0.1922 0.5621 0.035 Uiso 1 1 calc R
C19 C -0.0145(3) -0.2094(2) 0.33158(18) 0.0272(6) Uani 1 1 d .
H19A H 0.0582 -0.2235 0.3766 0.033 Uiso 1 1 calc R
C9 C 0.3839(3) -0.1083(2) 0.53017(18) 0.0267(6) Uani 1 1 d .
H9A H 0.3743 -0.0903 0.5869 0.032 Uiso 1 1 calc R
C14 C 0.0139(3) -0.1301(2) 0.27239(18) 0.0248(5) Uani 1 1 d .
C15 C -0.0964(3) -0.1130(2) 0.20373(19) 0.0304(6) Uani 1 1 d .
C3 C 0.2076(3) -0.2167(2) 0.15938(18) 0.0283(6) Uani 1 1 d .
H3A H 0.1416 -0.2584 0.1857 0.034 Uiso 1 1 calc R
C11 C 0.5056(3) -0.1967(2) 0.43056(19) 0.0289(6) Uani 1 1 d .
H11A H 0.5769 -0.2388 0.4208 0.035 Uiso 1 1 calc R
C18 C -0.1512(3) -0.2674(2) 0.3236(2) 0.0324(6) Uani 1 1 d .
H18A H -0.1692 -0.3202 0.3630 0.039 Uiso 1 1 calc R
C1 C 0.3518(3) -0.0433(2) 0.14718(17) 0.0247(5) Uani 1 1 d .
C4 C 0.2584(3) -0.2670(2) 0.09228(18) 0.0327(6) Uani 1 1 d .
H4A H 0.2283 -0.3419 0.0748 0.039 Uiso 1 1 calc R
C6 C 0.4004(3) -0.0947(3) 0.07890(18) 0.0302(6) Uani 1 1 d .
H6A H 0.4653 -0.0535 0.0514 0.036 Uiso 1 1 calc R
C17 C -0.2592(3) -0.2467(2) 0.2574(2) 0.0350(7) Uani 1 1 d .
H17A H -0.3506 -0.2847 0.2532 0.042 Uiso 1 1 calc R
C13 C 0.1704(3) 0.0216(3) 0.55578(19) 0.0351(7) Uani 1 1 d .
H13C H 0.0929 0.0657 0.5533 0.042 Uiso 1 1 calc R
H13B H 0.2584 0.0660 0.5831 0.042 Uiso 1 1 calc R
H13A H 0.1537 -0.0421 0.5890 0.042 Uiso 1 1 calc R
C16 C -0.2337(3) -0.1700(3) 0.1969(2) 0.0383(7) Uani 1 1 d .
H16A H -0.3073 -0.1565 0.1522 0.046 Uiso 1 1 calc R
C21 C 0.2629(3) 0.4279(2) 0.3443(2) 0.0390(7) Uani 1 1 d .
C25 C -0.0525(3) 0.3298(2) 0.3433(2) 0.0348(7) Uani 1 1 d .
C31 C -0.0456(4) 0.4570(3) 0.1551(3) 0.0526(9) Uani 1 1 d .
H31A H 0.0017 0.5230 0.1897 0.063 Uiso 1 1 calc R
H31B H -0.1349 0.4339 0.1723 0.063 Uiso 1 1 calc R
H31C H -0.0632 0.4728 0.0946 0.063 Uiso 1 1 calc R
C26 C -0.0237(4) 0.2793(3) 0.4340(2) 0.0403(7) Uani 1 1 d .
H26C H -0.1113 0.2677 0.4554 0.048 Uiso 1 1 calc R
H26B H 0.0453 0.3299 0.4741 0.048 Uiso 1 1 calc R
H26A H 0.0127 0.2091 0.4284 0.048 Uiso 1 1 calc R
C5 C 0.3546(3) -0.2045(3) 0.05136(18) 0.0356(7) Uani 1 1 d .
H5A H 0.3879 -0.2370 0.0055 0.043 Uiso 1 1 calc R
C23 C 0.4004(4) 0.3989(3) 0.3156(3) 0.0484(9) Uani 1 1 d .
H23A H 0.3964 0.4148 0.2556 0.058 Uiso 1 1 calc R
H23B H 0.4079 0.3209 0.3220 0.058 Uiso 1 1 calc R
H23C H 0.4822 0.4428 0.3512 0.058 Uiso 1 1 calc R
C28 C -0.0912(4) 0.4477(3) 0.3595(2) 0.0442(8) Uani 1 1 d .
H28A H -0.1071 0.4834 0.3055 0.053 Uiso 1 1 calc R
H28B H -0.0141 0.4908 0.3998 0.053 Uiso 1 1 calc R
H28C H -0.1766 0.4426 0.3835 0.053 Uiso 1 1 calc R
C27 C -0.1824(4) 0.2567(3) 0.2879(3) 0.0455(8) Uani 1 1 d .
H27A H -0.1584 0.1828 0.2780 0.055 Uiso 1 1 calc R
H27B H -0.2091 0.2888 0.2329 0.055 Uiso 1 1 calc R
H27C H -0.2610 0.2527 0.3180 0.055 Uiso 1 1 calc R
C24 C 0.2818(4) 0.4137(3) 0.4419(2) 0.0493(9) Uani 1 1 d .
H24A H 0.2769 0.3356 0.4522 0.059 Uiso 1 1 calc R
H24B H 0.2073 0.4450 0.4641 0.059 Uiso 1 1 calc R
H24C H 0.3732 0.4515 0.4708 0.059 Uiso 1 1 calc R
C32 C 0.1811(4) 0.3946(3) 0.1286(3) 0.0548(10) Uani 1 1 d .
H32A H 0.2419 0.3366 0.1365 0.066 Uiso 1 1 calc R
H32B H 0.2328 0.4635 0.1567 0.066 Uiso 1 1 calc R
H32C H 0.1513 0.4036 0.0675 0.066 Uiso 1 1 calc R
C22 C 0.2463(4) 0.5522(3) 0.3278(3) 0.0599(11) Uani 1 1 d .
H22A H 0.1581 0.5696 0.3423 0.072 Uiso 1 1 calc R
H22B H 0.2456 0.5642 0.2675 0.072 Uiso 1 1 calc R
H22C H 0.3249 0.5996 0.3635 0.072 Uiso 1 1 calc R
C30 C -0.0301(4) 0.2562(3) 0.1152(2) 0.0514(9) Uani 1 1 d .
H30A H -0.1178 0.2345 0.1347 0.062 Uiso 1 1 calc R
H30B H 0.0289 0.1970 0.1232 0.062 Uiso 1 1 calc R
H30C H -0.0511 0.2707 0.0546 0.062 Uiso 1 1 calc R
C20 C -0.1671(4) -0.0228(3) 0.0712(2) 0.0493(9) Uani 1 1 d .
H20C H -0.1271 0.0301 0.0354 0.059 Uiso 1 1 calc R
H20B H -0.2460 0.0053 0.0907 0.059 Uiso 1 1 calc R
H20A H -0.1998 -0.0927 0.0380 0.059 Uiso 1 1 calc R
C29 C 0.0496(4) 0.3630(3) 0.1687(2) 0.0400(7) Uani 1 1 d .
C35 C 0.4009(4) 0.4626(4) -0.0725(3) 0.0673(13) Uani 1 1 d .
H35A H 0.3333 0.4370 -0.1223 0.081 Uiso 1 1 calc R
C34 C 0.4246(4) 0.3956(3) -0.0044(4) 0.0628(12) Uani 1 1 d .
H34A H 0.3732 0.3248 -0.0074 0.075 Uiso 1 1 calc R
C33 C 0.5247(5) 0.4336(4) 0.0682(3) 0.0607(11) Uani 1 1 d .
H33A H 0.5420 0.3883 0.1147 0.073 Uiso 1 1 calc R
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'
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
O3 Pd1 P1 92.66(5) .
O3 Pd1 P2 99.61(6) .
P1 Pd1 P2 166.27(2) .
C14 P1 C7 105.10(12) .
C14 P1 C2 101.81(12) .
C7 P1 C2 101.64(12) .
C14 P1 Pd1 112.60(9) .
C7 P1 Pd1 120.30(9) .
C2 P1 Pd1 113.28(9) .
O5 S1 O4 116.20(13) .
O5 S1 O3 110.79(13) .
O4 S1 O3 112.02(12) .
O5 S1 C1 106.17(12) .
O4 S1 C1 105.31(12) .
O3 S1 C1 105.44(12) .
C29 P2 C21 109.41(15) .
C29 P2 C25 108.13(14) .
C21 P2 C25 108.94(15) .
C29 P2 Pd1 106.68(11) .
C21 P2 Pd1 111.16(10) .
C25 P2 Pd1 112.41(9) .
C12 C7 C8 118.0(3) .
C12 C7 P1 121.4(2) .
C8 C7 P1 120.4(2) .
C8 O1 C13 117.5(2) .
S1 O3 Pd1 116.40(11) .
C15 O2 C20 117.8(2) .
O1 C8 C9 123.3(2) .
O1 C8 C7 116.0(2) .
C9 C8 C7 120.7(2) .
C11 C12 C7 121.2(2) .
C3 C2 C1 118.1(2) .
C3 C2 P1 119.1(2) .
C1 C2 P1 122.8(2) .
C9 C10 C11 120.2(3) .
C18 C19 C14 120.5(3) .
C10 C9 C8 119.8(2) .
C19 C14 C15 118.6(2) .
C19 C14 P1 122.8(2) .
C15 C14 P1 118.6(2) .
O2 C15 C16 123.8(3) .
O2 C15 C14 115.6(2) .
C16 C15 C14 120.6(3) .
C4 C3 C2 121.7(3) .
C12 C11 C10 120.2(3) .
C17 C18 C19 120.1(3) .
C6 C1 C2 119.5(3) .
C6 C1 S1 118.1(2) .
C2 C1 S1 122.4(2) .
C3 C4 C5 119.5(3) .
C5 C6 C1 121.5(3) .
C18 C17 C16 120.8(3) .
C17 C16 C15 119.4(3) .
C24 C21 C23 107.3(3) .
C24 C21 C22 108.7(3) .
C23 C21 C22 109.1(3) .
C24 C21 P2 108.6(2) .
C23 C21 P2 108.3(2) .
C22 C21 P2 114.7(2) .
C28 C25 C27 109.4(3) .
C28 C25 C26 106.3(3) .
C27 C25 C26 106.8(3) .
C28 C25 P2 115.1(2) .
C27 C25 P2 107.8(2) .
C26 C25 P2 111.2(2) .
C6 C5 C4 119.8(3) .
C32 C29 C31 108.4(3) .
C32 C29 C30 105.2(3) .
C31 C29 C30 108.9(3) .
C32 C29 P2 110.3(2) .
C31 C29 P2 116.6(2) .
C30 C29 P2 107.0(2) .
C33 C35 C34 120.5(4) 2_665
C35 C34 C33 119.3(4) .
C35 C33 C34 120.2(4) 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O3 2.1912(19) .
Pd1 P1 2.3072(7) .
Pd1 P2 2.3473(8) .
P1 C14 1.828(3) .
P1 C7 1.829(3) .
P1 C2 1.835(3) .
S1 O5 1.442(2) .
S1 O4 1.444(2) .
S1 O3 1.483(2) .
S1 C1 1.787(3) .
P2 C29 1.905(3) .
P2 C21 1.907(3) .
P2 C25 1.921(3) .
C7 C12 1.399(4) .
C7 C8 1.409(4) .
O1 C8 1.362(3) .
O1 C13 1.436(3) .
O2 C15 1.364(3) .
O2 C20 1.440(4) .
C8 C9 1.396(4) .
C12 C11 1.381(4) .
C2 C3 1.399(4) .
C2 C1 1.406(4) .
C10 C9 1.384(4) .
C10 C11 1.388(4) .
C19 C18 1.393(4) .
C19 C14 1.398(4) .
C14 C15 1.399(4) .
C15 C16 1.396(4) .
C3 C4 1.385(4) .
C18 C17 1.373(4) .
C1 C6 1.394(4) .
C4 C5 1.390(4) .
C6 C5 1.371(4) .
C17 C16 1.386(5) .
C21 C24 1.522(5) .
C21 C23 1.545(5) .
C21 C22 1.553(4) .
C25 C28 1.535(4) .
C25 C27 1.535(5) .
C25 C26 1.557(4) .
C31 C29 1.534(5) .
C32 C29 1.529(5) .
C30 C29 1.545(5) .
C35 C33 1.360(6) 2_665
C35 C34 1.364(7) .
C34 C33 1.366(6) .
C33 C35 1.360(6) 2_665
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
_geom_torsion_site_symmetry_4
O3 Pd1 P1 C14 -127.39(11) . .
P2 Pd1 P1 C14 26.14(16) . .
O3 Pd1 P1 C7 107.85(11) . .
P2 Pd1 P1 C7 -98.62(14) . .
O3 Pd1 P1 C2 -12.53(12) . .
P2 Pd1 P1 C2 141.00(14) . .
O3 Pd1 P2 C29 42.89(12) . .
P1 Pd1 P2 C29 -110.27(15) . .
O3 Pd1 P2 C21 -76.33(13) . .
P1 Pd1 P2 C21 130.52(15) . .
O3 Pd1 P2 C25 161.25(13) . .
P1 Pd1 P2 C25 8.09(17) . .
C14 P1 C7 C12 109.8(2) . .
C2 P1 C7 C12 4.0(2) . .
Pd1 P1 C7 C12 -122.0(2) . .
C14 P1 C7 C8 -74.5(2) . .
C2 P1 C7 C8 179.7(2) . .
Pd1 P1 C7 C8 53.7(2) . .
O5 S1 O3 Pd1 -167.82(12) . .
O4 S1 O3 Pd1 -36.29(16) . .
C1 S1 O3 Pd1 77.74(14) . .
P1 Pd1 O3 S1 -41.82(13) . .
P2 Pd1 O3 S1 144.34(12) . .
C13 O1 C8 C9 6.8(4) . .
C13 O1 C8 C7 -174.3(2) . .
C12 C7 C8 O1 -178.9(2) . .
P1 C7 C8 O1 5.2(3) . .
C12 C7 C8 C9 0.1(4) . .
P1 C7 C8 C9 -175.78(19) . .
C8 C7 C12 C11 0.7(4) . .
P1 C7 C12 C11 176.6(2) . .
C14 P1 C2 C3 -29.1(3) . .
C7 P1 C2 C3 79.2(2) . .
Pd1 P1 C2 C3 -150.3(2) . .
C14 P1 C2 C1 154.0(2) . .
C7 P1 C2 C1 -97.6(2) . .
Pd1 P1 C2 C1 32.9(3) . .
C11 C10 C9 C8 -0.2(4) . .
O1 C8 C9 C10 178.5(2) . .
C7 C8 C9 C10 -0.4(4) . .
C18 C19 C14 C15 -1.9(4) . .
C18 C19 C14 P1 177.3(2) . .
C7 P1 C14 C19 4.6(2) . .
C2 P1 C14 C19 110.3(2) . .
Pd1 P1 C14 C19 -128.1(2) . .
C7 P1 C14 C15 -176.2(2) . .
C2 P1 C14 C15 -70.6(2) . .
Pd1 P1 C14 C15 51.1(2) . .
C20 O2 C15 C16 -2.5(4) . .
C20 O2 C15 C14 177.0(3) . .
C19 C14 C15 O2 -176.4(2) . .
P1 C14 C15 O2 4.4(3) . .
C19 C14 C15 C16 3.0(4) . .
P1 C14 C15 C16 -176.1(2) . .
C1 C2 C3 C4 0.4(4) . .
P1 C2 C3 C4 -176.5(2) . .
C7 C12 C11 C10 -1.3(4) . .
C9 C10 C11 C12 1.0(4) . .
C14 C19 C18 C17 -0.3(4) . .
C3 C2 C1 C6 0.5(4) . .
P1 C2 C1 C6 177.4(2) . .
C3 C2 C1 S1 -178.2(2) . .
P1 C2 C1 S1 -1.3(3) . .
O5 S1 C1 C6 5.9(3) . .
O4 S1 C1 C6 -117.8(2) . .
O3 S1 C1 C6 123.5(2) . .
O5 S1 C1 C2 -175.4(2) . .
O4 S1 C1 C2 60.9(3) . .
O3 S1 C1 C2 -57.8(2) . .
C2 C3 C4 C5 -1.3(4) . .
C2 C1 C6 C5 -0.5(4) . .
S1 C1 C6 C5 178.2(2) . .
C19 C18 C17 C16 1.3(4) . .
C18 C17 C16 C15 -0.2(5) . .
O2 C15 C16 C17 177.4(3) . .
C14 C15 C16 C17 -2.0(4) . .
C29 P2 C21 C24 165.6(2) . .
C25 P2 C21 C24 47.6(3) . .
Pd1 P2 C21 C24 -76.8(2) . .
C29 P2 C21 C23 -78.2(3) . .
C25 P2 C21 C23 163.8(2) . .
Pd1 P2 C21 C23 39.4(3) . .
C29 P2 C21 C22 43.8(3) . .
C25 P2 C21 C22 -74.2(3) . .
Pd1 P2 C21 C22 161.4(2) . .
C29 P2 C25 C28 -68.6(3) . .
C21 P2 C25 C28 50.2(3) . .
Pd1 P2 C25 C28 173.8(2) . .
C29 P2 C25 C27 53.7(2) . .
C21 P2 C25 C27 172.6(2) . .
Pd1 P2 C25 C27 -63.8(2) . .
C29 P2 C25 C26 170.4(2) . .
C21 P2 C25 C26 -70.8(2) . .
Pd1 P2 C25 C26 52.9(2) . .
C1 C6 C5 C4 -0.4(4) . .
C3 C4 C5 C6 1.3(4) . .
C21 P2 C29 C32 43.9(3) . .
C25 P2 C29 C32 162.4(2) . .
Pd1 P2 C29 C32 -76.4(3) . .
C21 P2 C29 C31 -80.2(3) . .
C25 P2 C29 C31 38.4(3) . .
Pd1 P2 C29 C31 159.5(2) . .
C21 P2 C29 C30 157.8(2) . .
C25 P2 C29 C30 -83.7(2) . .
Pd1 P2 C29 C30 37.4(2) . .
C33 C35 C34 C33 -0.4(6) 2_665 .
C35 C34 C33 C35 0.4(6) . 2_665
