#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:32:45 +0100 (vie 25 de mar de 2016) $
#$Revision: 179753 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/49/7004913.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_7004913
loop_
_publ_author_name
'Levason, William'
'Nirwan, Manisha'
'Ratnani, Raju'
'Reid, Gillian'
'Tsoureas, Nikolaos'
'Webster, Michael'
_publ_section_title
;
 Transition metal complexes with wide-angle dithio-, diseleno- and
 ditelluroethers: properties and structural systematics.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              439
_journal_page_last               448
_journal_paper_doi               10.1039/b613501c
_journal_year                    2007
_chemical_formula_moiety         'C20 H28 Pd S4 2+, 2(F6 P 1-)'
_chemical_formula_sum            'C20 H28 F12 P2 Pd S4'
_chemical_formula_weight         793.00
_chemical_name_common
;Bis(1,2-bis(methylthiomethyl)benzene)palladium(ii)
hexafluorophosphate(V)
;
_chemical_name_systematic
;
Bis(1,2-bis(methylthiomethyl)benzene)palladium(II) hexafluorophosphate(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-12-28
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.356(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.614(2)
_cell_length_b                   9.1855(15)
_cell_length_c                   20.982(3)
_cell_measurement_reflns_used    5982
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2839.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'area detector, Nonius Kappa ccd'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29669
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2003). SADABS. Version 2.10. Bruker AXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0453P)²+25.5697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                5524
_reflns_number_total             6458
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b613501c.txt
_cod_data_source_block           05mfd035
_cod_original_cell_volume        2839.3(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.49945(2) 0.03811(4) 0.248789(18) 0.01447(12) Uani 1 1 d . . .
S1 S 0.53157(8) 0.21815(14) 0.18143(6) 0.0187(3) Uani 1 1 d . . .
S2 S 0.35086(8) -0.02708(14) 0.18493(6) 0.0186(3) Uani 1 1 d . . .
S3 S 0.46616(8) -0.13799(14) 0.31720(6) 0.0185(3) Uani 1 1 d . . .
S4 S 0.64970(8) 0.09900(14) 0.31085(6) 0.0195(3) Uani 1 1 d . . .
C1 C 0.5149(5) 0.3853(6) 0.2198(3) 0.0317(13) Uani 1 1 d . . .
H1A H 0.5535 0.3862 0.2674 0.047 Uiso 1 1 calc R . .
H1B H 0.4511 0.3937 0.2167 0.047 Uiso 1 1 calc R . .
H1C H 0.5312 0.4674 0.1963 0.047 Uiso 1 1 calc R . .
C2 C 0.4544(3) 0.2407(6) 0.0949(3) 0.0213(10) Uani 1 1 d . . .
H2A H 0.4815 0.3125 0.0720 0.026 Uiso 1 1 calc R . .
H2B H 0.4507 0.1467 0.0711 0.026 Uiso 1 1 calc R . .
C3 C 0.3601(3) 0.2889(6) 0.0868(2) 0.0184(10) Uani 1 1 d . . .
C4 C 0.3397(4) 0.4367(6) 0.0782(3) 0.0256(11) Uani 1 1 d . . .
H4 H 0.3859 0.5041 0.0783 0.031 Uiso 1 1 calc R . .
C5 C 0.2526(4) 0.4867(7) 0.0696(3) 0.0313(13) Uani 1 1 d . . .
H5 H 0.2398 0.5881 0.0656 0.038 Uiso 1 1 calc R . .
C6 C 0.1842(4) 0.3870(7) 0.0667(3) 0.0333(14) Uani 1 1 d . . .
H6 H 0.1242 0.4203 0.0596 0.040 Uiso 1 1 calc R . .
C7 C 0.2033(4) 0.2405(7) 0.0740(3) 0.0288(12) Uani 1 1 d . . .
H7 H 0.1559 0.1733 0.0710 0.035 Uiso 1 1 calc R . .
C8 C 0.2916(3) 0.1891(6) 0.0856(2) 0.0205(10) Uani 1 1 d . . .
C9 C 0.3098(4) 0.0290(6) 0.0966(3) 0.0225(11) Uani 1 1 d . . .
H9A H 0.3552 0.0003 0.0753 0.027 Uiso 1 1 calc R . .
H9B H 0.2530 -0.0247 0.0732 0.027 Uiso 1 1 calc R . .
C10 C 0.2778(4) 0.0731(7) 0.2204(3) 0.0287(12) Uani 1 1 d . . .
H10A H 0.2943 0.0506 0.2686 0.043 Uiso 1 1 calc R . .
H10B H 0.2145 0.0453 0.1972 0.043 Uiso 1 1 calc R . .
H10C H 0.2851 0.1777 0.2146 0.043 Uiso 1 1 calc R . .
C11 C 0.4812(4) -0.3085(6) 0.2795(3) 0.0283(12) Uani 1 1 d . . .
H11A H 0.4418 -0.3107 0.2322 0.042 Uiso 1 1 calc R . .
H11B H 0.4652 -0.3891 0.3040 0.042 Uiso 1 1 calc R . .
H11C H 0.5447 -0.3182 0.2818 0.042 Uiso 1 1 calc R . .
C12 C 0.5448(3) -0.1595(6) 0.4034(3) 0.0227(11) Uani 1 1 d . . .
H12A H 0.5529 -0.0636 0.4262 0.027 Uiso 1 1 calc R . .
H12B H 0.5167 -0.2255 0.4282 0.027 Uiso 1 1 calc R . .
C13 C 0.6366(3) -0.2184(6) 0.4090(2) 0.0195(10) Uani 1 1 d . . .
C14 C 0.6523(4) -0.3684(7) 0.4182(3) 0.0268(12) Uani 1 1 d . . .
H14 H 0.6050 -0.4305 0.4210 0.032 Uiso 1 1 calc R . .
C15 C 0.7359(4) -0.4270(6) 0.4235(3) 0.0294(12) Uani 1 1 d . . .
H15 H 0.7450 -0.5293 0.4278 0.035 Uiso 1 1 calc R . .
C16 C 0.8065(4) -0.3370(7) 0.4223(3) 0.0291(12) Uani 1 1 d . . .
H16 H 0.8644 -0.3769 0.4272 0.035 Uiso 1 1 calc R . .
C17 C 0.7922(4) -0.1890(7) 0.4141(3) 0.0281(12) Uani 1 1 d . . .
H17 H 0.8408 -0.1274 0.4135 0.034 Uiso 1 1 calc R . .
C18 C 0.7072(4) -0.1279(6) 0.4067(2) 0.0201(10) Uani 1 1 d . . .
C19 C 0.6952(4) 0.0342(6) 0.3981(3) 0.0234(11) Uani 1 1 d . . .
H19A H 0.7548 0.0811 0.4200 0.028 Uiso 1 1 calc R . .
H19B H 0.6541 0.0669 0.4225 0.028 Uiso 1 1 calc R . .
C20 C 0.7180(4) -0.0015(7) 0.2717(3) 0.0293(12) Uani 1 1 d . . .
H20A H 0.6999 0.0239 0.2237 0.044 Uiso 1 1 calc R . .
H20B H 0.7092 -0.1061 0.2763 0.044 Uiso 1 1 calc R . .
H20C H 0.7822 0.0230 0.2937 0.044 Uiso 1 1 calc R . .
P1 P 0.44528(10) 0.30579(16) 0.39525(8) 0.0260(3) Uani 1 1 d . . .
F1 F 0.4425(4) 0.1350(5) 0.3870(4) 0.097(2) Uani 1 1 d . . .
F2 F 0.5415(3) 0.3092(5) 0.3832(2) 0.0463(10) Uani 1 1 d . . .
F3 F 0.4945(4) 0.2999(9) 0.4721(2) 0.094(2) Uani 1 1 d . . .
F4 F 0.4424(3) 0.4768(4) 0.3959(3) 0.0527(12) Uani 1 1 d . . .
F5 F 0.3959(4) 0.3178(8) 0.3146(2) 0.0818(18) Uani 1 1 d . . .
F6 F 0.3494(3) 0.3009(5) 0.4056(3) 0.0578(13) Uani 1 1 d . . .
P2 P 0.55071(10) -0.23816(16) 0.10305(8) 0.0270(3) Uani 1 1 d . . .
F7 F 0.5497(4) -0.4054(6) 0.0871(4) 0.109(3) Uani 1 1 d . . .
F8 F 0.6413(3) -0.2211(5) 0.0861(3) 0.0685(16) Uani 1 1 d . . .
F9 F 0.6063(4) -0.2823(7) 0.1795(3) 0.092(2) Uani 1 1 d . . .
F10 F 0.5574(3) -0.0744(5) 0.1273(3) 0.0605(13) Uani 1 1 d . . .
F11 F 0.4585(3) -0.2554(5) 0.1201(2) 0.0461(10) Uani 1 1 d . . .
F12 F 0.4956(4) -0.1948(13) 0.0314(2) 0.141(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'
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
_geom_angle_publ_flag
S3 Pd1 S1 178.80(5) . . ?
S3 Pd1 S2 78.11(4) . . ?
S1 Pd1 S2 101.87(5) . . ?
S3 Pd1 S4 102.12(5) . . ?
S1 Pd1 S4 77.93(5) . . ?
S2 Pd1 S4 178.39(5) . . ?
C1 S1 C2 101.7(3) . . ?
C1 S1 Pd1 104.0(2) . . ?
C2 S1 Pd1 118.58(18) . . ?
C10 S2 C9 102.6(3) . . ?
C10 S2 Pd1 105.97(19) . . ?
C9 S2 Pd1 117.25(18) . . ?
C11 S3 C12 101.4(3) . . ?
C11 S3 Pd1 104.14(19) . . ?
C12 S3 Pd1 118.05(19) . . ?
C20 S4 C19 101.4(3) . . ?
C20 S4 Pd1 105.0(2) . . ?
C19 S4 Pd1 117.62(18) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 116.6(4) . . ?
C3 C2 H2A 108.1 . . ?
S1 C2 H2A 108.1 . . ?
C3 C2 H2B 108.1 . . ?
S1 C2 H2B 108.1 . . ?
H2A C2 H2B 107.3 . . ?
C4 C3 C8 119.6(5) . . ?
C4 C3 C2 118.6(5) . . ?
C8 C3 C2 121.7(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.4(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.9(6) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 118.9(5) . . ?
C7 C8 C9 118.9(5) . . ?
C3 C8 C9 122.2(5) . . ?
C8 C9 S2 114.6(4) . . ?
C8 C9 H9A 108.6 . . ?
S2 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
S2 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S3 C11 H11A 109.5 . . ?
S3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 S3 115.2(4) . . ?
C13 C12 H12A 108.5 . . ?
S3 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
S3 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C18 C13 C14 119.1(5) . . ?
C18 C13 C12 121.9(5) . . ?
C14 C13 C12 118.9(5) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.2(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 119.2(5) . . ?
C13 C18 C19 121.7(5) . . ?
C17 C18 C19 119.0(5) . . ?
C18 C19 S4 115.7(4) . . ?
C18 C19 H19A 108.4 . . ?
S4 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
S4 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
S4 C20 H20A 109.5 . . ?
S4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
S4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F3 P1 F4 91.8(4) . . ?
F3 P1 F1 93.7(4) . . ?
F4 P1 F1 174.4(4) . . ?
F3 P1 F6 91.2(3) . . ?
F4 P1 F6 89.8(2) . . ?
F1 P1 F6 89.6(3) . . ?
F3 P1 F2 89.9(3) . . ?
F4 P1 F2 90.7(2) . . ?
F1 P1 F2 89.8(3) . . ?
F6 P1 F2 178.7(3) . . ?
F3 P1 F5 177.7(4) . . ?
F4 P1 F5 86.3(3) . . ?
F1 P1 F5 88.1(4) . . ?
F6 P1 F5 90.0(3) . . ?
F2 P1 F5 88.8(3) . . ?
F12 P2 F7 94.8(5) . . ?
F12 P2 F8 90.4(3) . . ?
F7 P2 F8 89.8(3) . . ?
F12 P2 F10 91.4(5) . . ?
F7 P2 F10 173.8(4) . . ?
F8 P2 F10 90.5(2) . . ?
F12 P2 F11 89.4(3) . . ?
F7 P2 F11 90.2(2) . . ?
F8 P2 F11 179.8(3) . . ?
F10 P2 F11 89.5(2) . . ?
F12 P2 F9 178.2(4) . . ?
F7 P2 F9 85.9(4) . . ?
F8 P2 F9 91.3(3) . . ?
F10 P2 F9 87.9(3) . . ?
F11 P2 F9 88.9(3) . . ?
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 S3 2.3327(13) . ?
Pd1 S1 2.3353(13) . ?
Pd1 S2 2.3401(13) . ?
Pd1 S4 2.3424(13) . ?
S1 C1 1.792(6) . ?
S1 C2 1.827(5) . ?
S2 C10 1.806(6) . ?
S2 C9 1.824(5) . ?
S3 C11 1.804(6) . ?
S3 C12 1.830(5) . ?
S4 C20 1.803(6) . ?
S4 C19 1.830(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.492(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.392(7) . ?
C3 C8 1.403(7) . ?
C4 C5 1.389(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.501(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.500(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.394(7) . ?
C13 C14 1.402(8) . ?
C14 C15 1.382(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.504(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
P1 F3 1.541(5) . ?
P1 F4 1.571(4) . ?
P1 F1 1.578(5) . ?
P1 F6 1.583(4) . ?
P1 F2 1.604(4) . ?
P1 F5 1.613(5) . ?
P2 F12 1.517(5) . ?
P2 F7 1.571(5) . ?
P2 F8 1.576(4) . ?
P2 F10 1.580(4) . ?
P2 F11 1.602(4) . ?
P2 F9 1.602(6) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 Pd1 S1 C1 99.9(2) . . . . ?
S4 Pd1 S1 C1 -81.8(2) . . . . ?
S2 Pd1 S1 C2 -12.1(2) . . . . ?
S4 Pd1 S1 C2 166.2(2) . . . . ?
S3 Pd1 S2 C10 81.2(2) . . . . ?
S1 Pd1 S2 C10 -97.5(2) . . . . ?
S3 Pd1 S2 C9 -165.1(2) . . . . ?
S1 Pd1 S2 C9 16.2(2) . . . . ?
S2 Pd1 S3 C11 79.4(2) . . . . ?
S4 Pd1 S3 C11 -99.0(2) . . . . ?
S2 Pd1 S3 C12 -169.2(2) . . . . ?
S4 Pd1 S3 C12 12.4(2) . . . . ?
S3 Pd1 S4 C20 99.6(2) . . . . ?
S1 Pd1 S4 C20 -81.6(2) . . . . ?
S3 Pd1 S4 C19 -12.2(2) . . . . ?
S1 Pd1 S4 C19 166.6(2) . . . . ?
C1 S1 C2 C3 -48.7(5) . . . . ?
Pd1 S1 C2 C3 64.6(4) . . . . ?
S1 C2 C3 C4 95.3(5) . . . . ?
S1 C2 C3 C8 -86.7(6) . . . . ?
C8 C3 C4 C5 1.0(8) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C3 C4 C5 C6 -2.6(9) . . . . ?
C4 C5 C6 C7 1.5(9) . . . . ?
C5 C6 C7 C8 1.2(9) . . . . ?
C6 C7 C8 C3 -2.8(8) . . . . ?
C6 C7 C8 C9 177.1(5) . . . . ?
C4 C3 C8 C7 1.6(8) . . . . ?
C2 C3 C8 C7 -176.3(5) . . . . ?
C4 C3 C8 C9 -178.2(5) . . . . ?
C2 C3 C8 C9 3.8(7) . . . . ?
C7 C8 C9 S2 -94.7(5) . . . . ?
C3 C8 C9 S2 85.1(6) . . . . ?
C10 S2 C9 C8 43.8(5) . . . . ?
Pd1 S2 C9 C8 -71.8(4) . . . . ?
C11 S3 C12 C13 45.4(5) . . . . ?
Pd1 S3 C12 C13 -67.5(5) . . . . ?
S3 C12 C13 C18 86.6(6) . . . . ?
S3 C12 C13 C14 -94.8(5) . . . . ?
C18 C13 C14 C15 -1.5(8) . . . . ?
C12 C13 C14 C15 179.9(5) . . . . ?
C13 C14 C15 C16 2.6(9) . . . . ?
C14 C15 C16 C17 -1.8(9) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C14 C13 C18 C17 -0.4(7) . . . . ?
C12 C13 C18 C17 178.2(5) . . . . ?
C14 C13 C18 C19 -178.9(5) . . . . ?
C12 C13 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 C13 1.3(8) . . . . ?
C16 C17 C18 C19 179.8(5) . . . . ?
C13 C18 C19 S4 -86.4(6) . . . . ?
C17 C18 C19 S4 95.1(5) . . . . ?
C20 S4 C19 C18 -46.6(5) . . . . ?
Pd1 S4 C19 C18 67.3(4) . . . . ?
