#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/63/1516350.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_1516350
loop_
_publ_author_name
'Vitaliano, Rosa'
'Fratoddi, Ilaria'
'Venditti, Iole'
'Roviello, Giuseppina'
'Battocchio, Chiara'
'Polzonetti, Giovanni'
'Russo, Maria Vittoria'
_publ_section_title
;
 Self-assembled monolayers based on Pd-containing organometallic thiols:
 preparation and structural characterization.
;
_journal_issue                   52
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              14730
_journal_page_last               14740
_journal_paper_doi               10.1021/jp904865k
_journal_volume                  113
_journal_year                    2009
_chemical_formula_moiety         'C66 H104 O2 P4 Pd2 S2'
_chemical_formula_sum            'C66 H104 O2 P4 Pd2 S2'
_chemical_formula_weight         1330.29
_chemical_name_systematic
;
(4,4'diethynyldiphenyl)bis[(kS-thioacetate)bis(tributylphosphine)palladium(II)] 
;
_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                94.1(2)
_cell_angle_beta                 106.50(10)
_cell_angle_gamma                96.20(10)
_cell_formula_units_Z            1
_cell_length_a                   9.847(6)
_cell_length_b                   13.520(10)
_cell_length_c                   15.56(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.874
_cell_measurement_theta_min      3.619
_cell_volume                     1963(4)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1670
_diffrn_reflns_av_sigmaI/netI    0.3395
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20149
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         8766
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.3054
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2120
_refine_ls_wR_factor_ref         0.3086
_reflns_number_gt                2517
_reflns_number_total             8766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp904865k_si_002.cif
_cod_data_source_block           rv53
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1516350
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 -0.07842(7) 0.22746(6) 0.72401(6) 0.0711(4) Uani 1 1 d . A .
S1 S -0.2379(3) 0.2883(2) 0.7963(2) 0.0921(10) Uani 1 1 d . . .
P1 P -0.0302(3) 0.1038(2) 0.8188(2) 0.0809(9) Uani 1 1 d D . .
P2 P -0.0841(3) 0.3550(3) 0.6345(2) 0.0886(10) Uani 1 1 d D . .
C6 C 0.4465(8) 0.0211(7) 0.5187(6) 0.053(2) Uani 1 1 d . . .
C5 C 0.4890(9) 0.0871(8) 0.5965(7) 0.076(3) Uani 1 1 d . . .
H5 H 0.5857 0.1040 0.6269 0.076 Uiso 1 1 calc R . .
C7 C 0.3006(10) -0.0021(8) 0.4768(7) 0.077(3) Uani 1 1 d . . .
H7 H 0.2681 -0.0457 0.4240 0.077 Uiso 1 1 calc R . .
C3 C 0.2422(9) 0.1010(8) 0.5907(7) 0.066(3) Uani 1 1 d . . .
C8 C 0.2039(10) 0.0385(8) 0.5121(8) 0.084(3) Uani 1 1 d . . .
H8 H 0.1072 0.0227 0.4811 0.084 Uiso 1 1 calc R . .
C4 C 0.3867(10) 0.1288(8) 0.6299(7) 0.075(3) Uani 1 1 d . . .
H4 H 0.4177 0.1765 0.6798 0.075 Uiso 1 1 calc R . .
C1 C 0.0563(9) 0.1734(7) 0.6620(7) 0.066(3) Uani 1 1 d . . .
O47 O -0.0222(14) 0.4263(10) 0.8702(9) 0.197(6) Uani 1 1 d . . .
C9 C -0.1429(17) 0.3880(13) 0.8672(11) 0.135(6) Uani 1 1 d . . .
C10 C -0.2154(15) 0.4362(12) 0.9302(10) 0.149(6) Uani 1 1 d . . .
H10B H -0.1550 0.4406 0.9912 0.149 Uiso 1 1 calc R . .
H10A H -0.3048 0.3964 0.9248 0.149 Uiso 1 1 calc R . .
H10C H -0.2322 0.5022 0.9145 0.149 Uiso 1 1 calc R . .
C2 C 0.1399(10) 0.1438(8) 0.6290(7) 0.069(3) Uani 1 1 d . A .
C1F C -0.2057(12) 0.4451(8) 0.6402(8) 0.089(4) Uani 1 1 d D A .
H1F1 H -0.3021 0.4098 0.6232 0.089 Uiso 1 1 calc R . .
H1F2 H -0.1833 0.4740 0.7023 0.089 Uiso 1 1 calc R . .
C1C C -0.0194(15) -0.0158(7) 0.7643(8) 0.106(4) Uani 1 1 d D A .
H1C1 H -0.1111 -0.0399 0.7205 0.106 Uiso 1 1 calc R . .
H1C2 H 0.0509 -0.0069 0.7316 0.106 Uiso 1 1 calc R . .
C1A C -0.1400(12) 0.0802(10) 0.8906(7) 0.103(4) Uani 1 1 d D A .
H1A1 H -0.0963 0.0357 0.9334 0.103 Uiso 1 1 calc R . .
H1A2 H -0.1413 0.1428 0.9247 0.103 Uiso 1 1 calc R . .
C1E C -0.1262(16) 0.3147(12) 0.5162(8) 0.144(7) Uani 1 1 d D A .
H1E1 H -0.1076 0.3723 0.4855 0.144 Uiso 1 1 calc R . .
H1E2 H -0.0617 0.2678 0.5082 0.144 Uiso 1 1 calc R . .
C2A C -0.2945(12) 0.0342(10) 0.8428(9) 0.113(5) Uani 1 1 d D . .
H2A1 H -0.2962 -0.0354 0.8219 0.113 Uiso 1 1 calc R A .
H2A2 H -0.3321 0.0688 0.7904 0.113 Uiso 1 1 calc R . .
C2F C -0.2032(14) 0.5296(9) 0.5815(10) 0.120(5) Uani 1 1 d D . .
H2F1 H -0.1065 0.5642 0.5968 0.120 Uiso 1 1 calc R A .
H2F2 H -0.2300 0.5017 0.5189 0.120 Uiso 1 1 calc R . .
C2C C 0.0212(17) -0.0960(9) 0.8289(9) 0.121(5) Uani 1 1 d D . .
H2C1 H 0.1147 -0.0739 0.8714 0.121 Uiso 1 1 calc R A .
H2C2 H -0.0473 -0.1045 0.8629 0.121 Uiso 1 1 calc R . .
C3FA C -0.3011(17) 0.6028(11) 0.5919(11) 0.135(5) Uani 1 1 d . A .
H3F1 H -0.2715 0.6327 0.6540 0.135 Uiso 1 1 calc R . .
H3F2 H -0.3968 0.5674 0.5795 0.135 Uiso 1 1 calc R . .
C2E C -0.2814(19) 0.2645(13) 0.4696(10) 0.176(8) Uani 1 1 d D . .
H2E1 H -0.3047 0.2122 0.5046 0.176 Uiso 1 1 calc R A .
H2E2 H -0.3456 0.3140 0.4699 0.176 Uiso 1 1 calc R . .
C4F C -0.306(2) 0.6886(14) 0.5286(15) 0.206(10) Uani 1 1 d . . .
H4F1 H -0.3735 0.7315 0.5373 0.206 Uiso 1 1 calc R A .
H4F2 H -0.3341 0.6599 0.4669 0.206 Uiso 1 1 calc R . .
H4F3 H -0.2128 0.7269 0.5430 0.206 Uiso 1 1 calc R . .
C3C C 0.024(3) -0.1957(12) 0.7782(11) 0.252(14) Uani 1 1 d D A .
H3C1 H 0.0913 -0.1872 0.7437 0.252 Uiso 1 1 calc R . .
H3C2 H -0.0701 -0.2184 0.7363 0.252 Uiso 1 1 calc R . .
C4C C 0.066(3) -0.2749(15) 0.8438(17) 0.310(17) Uani 1 1 d D . .
H4C1 H 0.0636 -0.3378 0.8101 0.310 Uiso 1 1 calc R A .
H4C2 H 0.0006 -0.2822 0.8789 0.310 Uiso 1 1 calc R . .
H4C3 H 0.1612 -0.2540 0.8831 0.310 Uiso 1 1 calc R . .
C3A C -0.3905(16) 0.0405(15) 0.9048(10) 0.169(8) Uani 1 1 d D A .
H3A1 H -0.3552 0.0041 0.9563 0.169 Uiso 1 1 calc R . .
H3A2 H -0.3879 0.1098 0.9268 0.169 Uiso 1 1 calc R . .
C4A C -0.5436(18) -0.0036(15) 0.8540(15) 0.228(11) Uani 1 1 d D . .
H4A1 H -0.6028 0.0018 0.8932 0.228 Uiso 1 1 calc R A .
H4A2 H -0.5465 -0.0728 0.8338 0.228 Uiso 1 1 calc R . .
H4A3 H -0.5783 0.0323 0.8029 0.228 Uiso 1 1 calc R . .
C1D C 0.0858(15) 0.4304(13) 0.6527(15) 0.190(10) Uani 1 1 d D A .
H1D1 H 0.1273 0.4056 0.6072 0.190 Uiso 1 1 calc R . .
H1D2 H 0.0668 0.4978 0.6409 0.190 Uiso 1 1 calc R . .
C2D C 0.198(2) 0.4381(15) 0.7419(14) 0.222(11) Uani 1 1 d D . .
H2D1 H 0.2166 0.3705 0.7534 0.222 Uiso 1 1 calc R A .
H2D2 H 0.1558 0.4624 0.7872 0.222 Uiso 1 1 calc R . .
C3E C -0.308(4) 0.2187(17) 0.3714(12) 0.294(18) Uani 1 1 d D A .
H3E1 H -0.2728 0.2677 0.3377 0.294 Uiso 1 1 calc R . .
H3E2 H -0.2568 0.1614 0.3710 0.294 Uiso 1 1 calc R . .
C3D C 0.344(3) 0.5022(19) 0.759(2) 0.287(17) Uani 1 1 d D A .
H3D1 H 0.3259 0.5700 0.7484 0.287 Uiso 1 1 calc R . .
H3D2 H 0.3940 0.5039 0.8230 0.287 Uiso 1 1 calc R . .
C4E C -0.469(4) 0.186(4) 0.3264(19) 0.68(7) Uani 1 1 d D . .
H4E1 H -0.4848 0.1626 0.2640 0.678 Uiso 1 1 calc R A .
H4E2 H -0.5204 0.2412 0.3307 0.678 Uiso 1 1 calc R . .
H4E3 H -0.5018 0.1324 0.3562 0.678 Uiso 1 1 calc R . .
C4D C 0.445(4) 0.473(3) 0.707(3) 0.51(4) Uani 1 1 d D . .
H4D1 H 0.5356 0.5145 0.7313 0.512 Uiso 1 1 calc R A .
H4D2 H 0.4054 0.4832 0.6448 0.512 Uiso 1 1 calc R . .
H4D3 H 0.4573 0.4044 0.7118 0.512 Uiso 1 1 calc R . .
C1B C 0.138(2) 0.135(2) 0.9070(17) 0.088(10) Uiso 0.50 1 d PD A 1
C2B C 0.261(5) 0.223(4) 0.921(4) 0.30(3) Uiso 0.50 1 d PD A 1
C3B C 0.398(4) 0.288(3) 0.983(3) 0.166(13) Uiso 0.50 1 d PD A 1
C1B' C 0.172(3) 0.143(2) 0.885(2) 0.111(12) Uiso 0.50 1 d PD A 2
C2B' C 0.177(3) 0.2390(18) 0.9461(17) 0.100(8) Uiso 0.50 1 d PD A 2
C3B' C 0.315(4) 0.267(4) 1.026(3) 0.215(19) Uiso 0.50 1 d PD A 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'
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'
P P 0.1023 0.0942 '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_3
_geom_angle_publ_flag
C1 Pd1 P2 86.1(3) . no
C1 Pd1 P1 87.0(3) . no
P2 Pd1 P1 170.01(10) . no
C1 Pd1 S1 179.2(3) . no
P2 Pd1 S1 94.50(15) . no
P1 Pd1 S1 92.49(16) . no
C9 S1 Pd1 105.3(5) . no
C1A P1 C1C 106.6(6) . no
C1A P1 C1B 96.9(11) . no
C1C P1 C1B 105.2(10) . no
C1A P1 C1B' 113.0(11) . no
C1C P1 C1B' 99.4(9) . no
C1B P1 C1B' 16.1(13) . no
C1A P1 Pd1 118.4(4) . no
C1C P1 Pd1 114.9(4) . no
C1B P1 Pd1 112.7(9) . no
C1B' P1 Pd1 103.1(10) . no
C1E P2 C1D 100.2(9) . no
C1E P2 C1F 104.2(6) . no
C1D P2 C1F 104.2(8) . no
C1E P2 Pd1 114.5(5) . no
C1D P2 Pd1 114.3(6) . no
C1F P2 Pd1 117.5(4) . no
C5 C6 C7 117.1(8) . no
C5 C6 C6 120.9(9) 2_656 no
C7 C6 C6 121.9(11) 2_656 no
C6 C5 C4 120.4(8) . no
C6 C5 H5 119.8 . no
C4 C5 H5 119.8 . no
C8 C7 C6 120.9(9) . no
C8 C7 H7 119.6 . no
C6 C7 H7 119.6 . no
C8 C3 C4 115.9(9) . no
C8 C3 C2 123.6(9) . no
C4 C3 C2 120.2(10) . no
C3 C8 C7 123.4(9) . no
C3 C8 H8 118.3 . no
C7 C8 H8 118.3 . no
C3 C4 C5 122.0(9) . no
C3 C4 H4 119.0 . no
C5 C4 H4 119.0 . no
C2 C1 Pd1 177.0(9) . no
O47 C9 C10 117.7(15) . no
O47 C9 S1 125.6(12) . no
C10 C9 S1 116.7(13) . no
C9 C10 H10B 109.5 . no
C9 C10 H10A 109.5 . no
H10B C10 H10A 109.5 . no
C9 C10 H10C 109.5 . no
H10B C10 H10C 109.5 . no
H10A C10 H10C 109.5 . no
C1 C2 C3 176.3(11) . no
C2F C1F P2 115.6(8) . no
C2F C1F H1F1 108.4 . no
P2 C1F H1F1 108.4 . no
C2F C1F H1F2 108.4 . no
P2 C1F H1F2 108.4 . no
H1F1 C1F H1F2 107.4 . no
C2C C1C P1 114.3(8) . no
C2C C1C H1C1 108.7 . no
P1 C1C H1C1 108.7 . no
C2C C1C H1C2 108.7 . no
P1 C1C H1C2 108.7 . no
H1C1 C1C H1C2 107.6 . no
C2A C1A P1 115.5(8) . no
C2A C1A H1A1 108.4 . no
P1 C1A H1A1 108.4 . no
C2A C1A H1A2 108.4 . no
P1 C1A H1A2 108.4 . no
H1A1 C1A H1A2 107.5 . no
C2E C1E P2 115.9(9) . no
C2E C1E H1E1 108.3 . no
P2 C1E H1E1 108.3 . no
C2E C1E H1E2 108.3 . no
P2 C1E H1E2 108.3 . no
H1E1 C1E H1E2 107.4 . no
C1A C2A C3A 112.1(11) . no
C1A C2A H2A1 109.2 . no
C3A C2A H2A1 109.2 . no
C1A C2A H2A2 109.2 . no
C3A C2A H2A2 109.2 . no
H2A1 C2A H2A2 107.9 . no
C3FA C2F C1F 112.9(11) . no
C3FA C2F H2F1 109.0 . no
C1F C2F H2F1 109.0 . no
C3FA C2F H2F2 109.0 . no
C1F C2F H2F2 109.0 . no
H2F1 C2F H2F2 107.8 . no
C3C C2C C1C 111.5(11) . no
C3C C2C H2C1 109.3 . no
C1C C2C H2C1 109.3 . no
C3C C2C H2C2 109.3 . no
C1C C2C H2C2 109.3 . no
H2C1 C2C H2C2 108.0 . no
C2F C3FA C4F 114.0(12) . no
C2F C3FA H3F1 108.8 . no
C4F C3FA H3F1 108.8 . no
C2F C3FA H3F2 108.8 . no
C4F C3FA H3F2 108.8 . no
H3F1 C3FA H3F2 107.7 . no
C3E C2E C1E 114.4(18) . no
C3E C2E H2E1 108.7 . no
C1E C2E H2E1 108.7 . no
C3E C2E H2E2 108.7 . no
C1E C2E H2E2 108.7 . no
H2E1 C2E H2E2 107.6 . no
C3FA C4F H4F1 109.5 . no
C3FA C4F H4F2 109.5 . no
H4F1 C4F H4F2 109.5 . no
C3FA C4F H4F3 109.5 . no
H4F1 C4F H4F3 109.5 . no
H4F2 C4F H4F3 109.5 . no
C2C C3C C4C 110.9(13) . no
C2C C3C H3C1 109.5 . no
C4C C3C H3C1 109.5 . no
C2C C3C H3C2 109.5 . no
C4C C3C H3C2 109.5 . no
H3C1 C3C H3C2 108.0 . no
C3C C4C H4C1 109.5 . no
C3C C4C H4C2 109.5 . no
H4C1 C4C H4C2 109.5 . no
C3C C4C H4C3 109.5 . no
H4C1 C4C H4C3 109.5 . no
H4C2 C4C H4C3 109.5 . no
C4A C3A C2A 110.4(12) . no
C4A C3A H3A1 109.6 . no
C2A C3A H3A1 109.6 . no
C4A C3A H3A2 109.6 . no
C2A C3A H3A2 109.6 . no
H3A1 C3A H3A2 108.1 . no
C3A C4A H4A1 109.5 . no
C3A C4A H4A2 109.5 . no
H4A1 C4A H4A2 109.5 . no
C3A C4A H4A3 109.5 . no
H4A1 C4A H4A3 109.5 . no
H4A2 C4A H4A3 109.5 . no
C2D C1D P2 120.2(13) . no
C2D C1D H1D1 107.3 . no
P2 C1D H1D1 107.3 . no
C2D C1D H1D2 107.3 . no
P2 C1D H1D2 107.3 . no
H1D1 C1D H1D2 106.9 . no
C1D C2D C3D 121.3(19) . no
C1D C2D H2D1 107.0 . no
C3D C2D H2D1 107.0 . no
C1D C2D H2D2 107.0 . no
C3D C2D H2D2 107.0 . no
H2D1 C2D H2D2 106.7 . no
C4E C3E C2E 110(2) . no
C4E C3E H3E1 109.6 . no
C2E C3E H3E1 109.6 . no
C4E C3E H3E2 109.6 . no
C2E C3E H3E2 109.6 . no
H3E1 C3E H3E2 108.1 . no
C4D C3D C2D 120(3) . no
C4D C3D H3D1 107.4 . no
C2D C3D H3D1 107.4 . no
C4D C3D H3D2 107.4 . no
C2D C3D H3D2 107.4 . no
H3D1 C3D H3D2 107.0 . no
C3E C4E H4E1 109.5 . no
C3E C4E H4E2 109.5 . no
H4E1 C4E H4E2 109.5 . no
C3E C4E H4E3 109.5 . no
H4E1 C4E H4E3 109.5 . no
H4E2 C4E H4E3 109.5 . no
C3D C4D H4D1 109.5 . no
C3D C4D H4D2 109.5 . no
H4D1 C4D H4D2 109.5 . no
C3D C4D H4D3 109.5 . no
H4D1 C4D H4D3 109.5 . no
H4D2 C4D H4D3 109.5 . no
C2B C1B P1 131(3) . no
C1B C2B C3B 150(4) . no
C2B' C1B' P1 105.3(19) . no
C1B' C2B' C3B' 115(3) . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.015(10) . no
Pd1 P2 2.288(5) . no
Pd1 P1 2.307(5) . no
Pd1 S1 2.358(4) . no
S1 C9 1.684(16) . no
P1 C1A 1.784(10) . no
P1 C1C 1.799(10) . no
P1 C1B 1.812(17) . no
P1 C1B' 1.96(3) . no
P2 C1E 1.798(13) . no
P2 C1D 1.800(13) . no
P2 C1F 1.814(10) . no
C6 C5 1.383(13) . no
C6 C7 1.389(11) . no
C6 C6 1.485(16) 2_656 no
C5 C4 1.406(12) . no
C5 H5 0.9300 . no
C7 C8 1.370(12) . no
C7 H7 0.9300 . no
C3 C8 1.369(14) . no
C3 C4 1.377(12) . no
C3 C2 1.456(13) . no
C8 H8 0.9300 . no
C4 H4 0.9300 . no
C1 C2 1.177(12) . no
O47 C9 1.231(16) . no
C9 C10 1.517(18) . no
C10 H10B 0.9600 . no
C10 H10A 0.9600 . no
C10 H10C 0.9600 . no
C1F C2F 1.515(9) . no
C1F H1F1 0.9700 . no
C1F H1F2 0.9700 . no
C1C C2C 1.539(9) . no
C1C H1C1 0.9700 . no
C1C H1C2 0.9700 . no
C1A C2A 1.531(9) . no
C1A H1A1 0.9700 . no
C1A H1A2 0.9700 . no
C1E C2E 1.548(9) . no
C1E H1E1 0.9700 . no
C1E H1E2 0.9700 . no
C2A C3A 1.534(9) . no
C2A H2A1 0.9700 . no
C2A H2A2 0.9700 . no
C2F C3FA 1.486(16) . no
C2F H2F1 0.9700 . no
C2F H2F2 0.9700 . no
C2C C3C 1.518(10) . no
C2C H2C1 0.9700 . no
C2C H2C2 0.9700 . no
C3FA C4F 1.570(19) . no
C3FA H3F1 0.9700 . no
C3FA H3F2 0.9700 . no
C2E C3E 1.545(10) . no
C2E H2E1 0.9700 . no
C2E H2E2 0.9700 . no
C4F H4F1 0.9600 . no
C4F H4F2 0.9600 . no
C4F H4F3 0.9600 . no
C3C C4C 1.541(10) . no
C3C H3C1 0.9700 . no
C3C H3C2 0.9700 . no
C4C H4C1 0.9600 . no
C4C H4C2 0.9600 . no
C4C H4C3 0.9600 . no
C3A C4A 1.521(10) . no
C3A H3A1 0.9700 . no
C3A H3A2 0.9700 . no
C4A H4A1 0.9600 . no
C4A H4A2 0.9600 . no
C4A H4A3 0.9600 . no
C1D C2D 1.497(10) . no
C1D H1D1 0.9700 . no
C1D H1D2 0.9700 . no
C2D C3D 1.537(10) . no
C2D H2D1 0.9700 . no
C2D H2D2 0.9700 . no
C3E C4E 1.539(10) . no
C3E H3E1 0.9700 . no
C3E H3E2 0.9700 . no
C3D C4D 1.519(10) . no
C3D H3D1 0.9700 . no
C3D H3D2 0.9700 . no
C4E H4E1 0.9600 . no
C4E H4E2 0.9600 . no
C4E H4E3 0.9600 . no
C4D H4D1 0.9600 . no
C4D H4D2 0.9600 . no
C4D H4D3 0.9600 . no
C1B C2B 1.548(10) . no
C2B C3B 1.554(10) . no
C1B' C2B' 1.543(10) . no
C2B' C3B' 1.551(10) . no
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_publ_flag
C1 Pd1 S1 C9 151(21) . no
P2 Pd1 S1 C9 -73.8(7) . no
P1 Pd1 S1 C9 99.1(7) . no
C1 Pd1 P1 C1A -168.1(5) . no
P2 Pd1 P1 C1A 145.7(8) . no
S1 Pd1 P1 C1A 11.2(5) . no
C1 Pd1 P1 C1C -40.6(6) . no
P2 Pd1 P1 C1C -86.8(9) . no
S1 Pd1 P1 C1C 138.7(5) . no
C1 Pd1 P1 C1B 79.9(11) . no
P2 Pd1 P1 C1B 33.7(13) . no
S1 Pd1 P1 C1B -100.8(11) . no
C1 Pd1 P1 C1B' 66.4(9) . no
P2 Pd1 P1 C1B' 20.1(11) . no
S1 Pd1 P1 C1B' -114.3(8) . no
C1 Pd1 P2 C1E 52.3(6) . no
P1 Pd1 P2 C1E 98.6(8) . no
S1 Pd1 P2 C1E -127.1(5) . no
C1 Pd1 P2 C1D -62.5(9) . no
P1 Pd1 P2 C1D -16.2(11) . no
S1 Pd1 P2 C1D 118.1(8) . no
C1 Pd1 P2 C1F 174.9(6) . no
P1 Pd1 P2 C1F -138.8(8) . no
S1 Pd1 P2 C1F -4.5(5) . no
C7 C6 C5 C4 -0.7(16) . no
C6 C6 C5 C4 178.2(10) 2_656 no
C5 C6 C7 C8 -0.6(16) . no
C6 C6 C7 C8 -179.5(11) 2_656 no
C4 C3 C8 C7 5.4(18) . no
C2 C3 C8 C7 -179.5(10) . no
C6 C7 C8 C3 -1.9(19) . no
C8 C3 C4 C5 -6.6(16) . no
C2 C3 C4 C5 178.1(10) . no
C6 C5 C4 C3 4.5(17) . no
P2 Pd1 C1 C2 98(19) . no
P1 Pd1 C1 C2 -74(19) . no
S1 Pd1 C1 C2 -127(19) . no
Pd1 S1 C9 O47 8.2(19) . no
Pd1 S1 C9 C10 -173.9(11) . no
Pd1 C1 C2 C3 93(25) . no
C8 C3 C2 C1 83(18) . no
C4 C3 C2 C1 -102(18) . no
C1E P2 C1F C2F -53.7(12) . no
C1D P2 C1F C2F 50.9(13) . no
Pd1 P2 C1F C2F 178.6(9) . no
C1A P1 C1C C2C -50.0(11) . no
C1B P1 C1C C2C 52.2(15) . no
C1B' P1 C1C C2C 67.5(15) . no
Pd1 P1 C1C C2C 176.7(8) . no
C1C P1 C1A C2A -62.9(11) . no
C1B P1 C1A C2A -171.0(12) . no
C1B' P1 C1A C2A -171.0(12) . no
Pd1 P1 C1A C2A 68.4(10) . no
C1D P2 C1E C2E -167.9(12) . no
C1F P2 C1E C2E -60.3(13) . no
Pd1 P2 C1E C2E 69.3(12) . no
P1 C1A C2A C3A -165.7(11) . no
P2 C1F C2F C3FA -177.8(11) . no
P1 C1C C2C C3C 178.2(14) . no
C1F C2F C3FA C4F -177.4(14) . no
P2 C1E C2E C3E -172.4(14) . no
C1C C2C C3C C4C 179.3(18) . no
C1A C2A C3A C4A 178.6(13) . no
C1E P2 C1D C2D -148.5(19) . no
C1F P2 C1D C2D 103.9(18) . no
Pd1 P2 C1D C2D -26(2) . no
P2 C1D C2D C3D -179.8(18) . no
C1E C2E C3E C4E -171(2) . no
C1D C2D C3D C4D -65(4) . no
C1A P1 C1B C2B -134(4) . no
C1C P1 C1B C2B 117(4) . no
C1B' P1 C1B C2B 46(5) . no
Pd1 P1 C1B C2B -9(5) . no
P1 C1B C2B C3B 165(8) . no
C1A P1 C1B' C2B' -60(2) . no
C1C P1 C1B' C2B' -172.7(19) . no
C1B P1 C1B' C2B' -60(5) . no
Pd1 P1 C1B' C2B' 69(2) . no
P1 C1B' C2B' C3B' 162(3) . no
