#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/45/7114531.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_7114531
loop_
_publ_author_name
'Komuro, Takashi'
'Matsuo, Tsukasa'
'Kawaguchi, Hiroyuki'
'Tatsumi, Kazuyuki'
_publ_section_title
;
 Palladium dimethylsilanedithiolato complex: a precursor for Ti--Pd and
 Ti--Pd2 heterometallic complexesElectronic supplementary information
 (ESI) available: experimental details and spectroscopic data for 1, 2 and
 3. See http://www.rsc.org/suppdata/cc/b2/b201702d/
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              988
_journal_paper_doi               10.1039/b201702d
_journal_year                    2002
_chemical_formula_sum            'C17 H35 Cl P2 Pd S2 Ti'
_chemical_formula_weight         555.28
_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'
_audit_creation_date             'Wed Feb 13 19:09:29 2002'
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 99.558(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.417(5)
_cell_length_b                   17.174(8)
_cell_length_c                   12.419(6)
_cell_measurement_reflns_used    8638
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     2401.3(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9863
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19287
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   'REQABA Empirical Absorption Correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5430
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                4148
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b201702d.txt
_cod_data_source_block           CpTiClS2Pd(PEt3)2
_cod_original_cell_volume        2401(1)
_cod_original_formula_sum        'C17 H35 Cl P2 Pd S2 Ti '
_cod_database_code               7114531
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
Pd(1) Pd 0.20794(2) 0.24234(1) 0.07601(2) 0.01525(6) Uani 1.00 d
Ti(1) Ti 0.27109(5) 0.07734(3) 0.02612(5) 0.0171(1) Uani 1.00 d
Cl(1) Cl 0.38067(8) 0.03681(5) 0.19239(7) 0.0294(2) Uani 1.00 d
S(1) S 0.10325(7) 0.12378(5) 0.06981(8) 0.0299(2) Uani 1.00 d
S(2) S 0.36009(7) 0.18715(5) -0.00982(7) 0.0239(2) Uani 1.00 d
P(1) P 0.05107(7) 0.29549(5) 0.14860(6) 0.0167(2) Uani 1.00 d
P(2) P 0.33307(8) 0.34877(5) 0.08297(7) 0.0245(2) Uani 1.00 d
C(1) C 0.2210(3) 0.0435(2) -0.1594(3) 0.0277(9) Uani 1.00 d
C(2) C 0.1451(3) 0.0003(2) -0.1039(3) 0.0322(10) Uani 1.00 d
C(3) C 0.2154(3) -0.0515(2) -0.0334(3) 0.036(1) Uani 1.00 d
C(4) C 0.3344(3) -0.0419(2) -0.0480(3) 0.0315(10) Uani 1.00 d
C(5) C 0.3384(3) 0.0166(2) -0.1249(3) 0.0283(9) Uani 1.00 d
C(6) C -0.0113(3) 0.3865(2) 0.0878(3) 0.0274(9) Uani 1.00 d
C(7) C -0.0675(4) 0.3779(3) -0.0314(3) 0.046(1) Uani 1.00 d
C(8) C -0.0832(3) 0.2346(2) 0.1401(3) 0.0259(9) Uani 1.00 d
C(9) C -0.1921(3) 0.2722(2) 0.1771(3) 0.037(1) Uani 1.00 d
C(10) C 0.0902(3) 0.3176(2) 0.2943(3) 0.0260(9) Uani 1.00 d
C(11) C 0.1500(4) 0.2506(3) 0.3618(3) 0.049(1) Uani 1.00 d
C(12) C 0.4835(3) 0.3266(2) 0.1516(3) 0.033(1) Uani 1.00 d
C(13) C 0.4885(5) 0.2888(4) 0.2619(4) 0.068(2) Uani 1.00 d
C(14) C 0.3541(4) 0.3827(2) -0.0519(3) 0.040(1) Uani 1.00 d
C(15) C 0.2381(5) 0.4057(4) -0.1252(5) 0.079(2) Uani 1.00 d
C(16) C 0.3004(4) 0.4366(2) 0.1556(5) 0.069(1) Uani 1.00 d
C(17) C 0.3771(4) 0.5085(2) 0.1473(4) 0.048(1) Uani 1.00 d
H(1) H 0.1959(3) 0.0797(2) -0.2187(3) 0.033(1) Uiso 1.00 calc
H(2) H 0.0590(3) 0.0021(2) -0.1176(3) 0.037(1) Uiso 1.00 calc
H(3) H 0.1863(3) -0.0916(2) 0.0105(3) 0.041(1) Uiso 1.00 calc
H(4) H 0.4013(3) -0.0734(2) -0.0149(3) 0.037(1) Uiso 1.00 calc
H(5) H 0.4076(3) 0.0320(2) -0.1557(3) 0.034(1) Uiso 1.00 calc
H(6) H -0.0715(3) 0.4046(2) 0.1286(3) 0.032(1) Uiso 1.00 calc
H(7) H 0.0518(3) 0.4248(2) 0.0928(3) 0.032(1) Uiso 1.00 calc
H(8) H -0.0995(4) 0.4275(3) -0.0599(3) 0.054(2) Uiso 1.00 calc
H(9) H -0.0078(4) 0.3605(3) -0.0732(3) 0.054(2) Uiso 1.00 calc
H(10) H -0.1310(4) 0.3398(3) -0.0373(3) 0.054(2) Uiso 1.00 calc
H(11) H -0.1063(3) 0.2190(2) 0.0644(3) 0.030(1) Uiso 1.00 calc
H(12) H -0.0621(3) 0.1888(2) 0.1848(3) 0.030(1) Uiso 1.00 calc
H(13) H -0.1721(3) 0.2868(2) 0.2534(3) 0.043(2) Uiso 1.00 calc
H(14) H -0.2152(3) 0.3182(2) 0.1334(3) 0.043(2) Uiso 1.00 calc
H(15) H -0.2574(3) 0.2354(2) 0.1681(3) 0.043(2) Uiso 1.00 calc
H(16) H 0.1444(3) 0.3615(2) 0.3029(3) 0.031(1) Uiso 1.00 calc
H(17) H 0.0185(3) 0.3314(2) 0.3222(3) 0.031(1) Uiso 1.00 calc
H(18) H 0.0968(4) 0.2062(3) 0.3532(3) 0.054(2) Uiso 1.00 calc
H(19) H 0.2230(4) 0.2371(3) 0.3357(3) 0.055(2) Uiso 1.00 calc
H(20) H 0.1681(4) 0.2649(3) 0.4383(3) 0.055(2) Uiso 1.00 calc
H(21) H 0.5200(3) 0.2917(2) 0.1054(3) 0.040(1) Uiso 1.00 calc
H(22) H 0.5284(3) 0.3747(2) 0.1618(3) 0.040(1) Uiso 1.00 calc
H(23) H 0.4523(5) 0.3231(4) 0.3090(4) 0.078(2) Uiso 1.00 calc
H(24) H 0.4451(5) 0.2401(4) 0.2528(4) 0.078(2) Uiso 1.00 calc
H(25) H 0.5703(5) 0.2788(4) 0.2944(4) 0.078(2) Uiso 1.00 calc
H(26) H 0.4063(4) 0.4276(2) -0.0429(3) 0.048(2) Uiso 1.00 calc
H(27) H 0.3905(4) 0.3413(2) -0.0878(3) 0.048(2) Uiso 1.00 calc
H(28) H 0.2009(5) 0.4472(4) -0.0900(5) 0.095(2) Uiso 1.00 calc
H(29) H 0.2535(5) 0.4235(4) -0.1957(5) 0.095(2) Uiso 1.00 calc
H(30) H 0.1855(5) 0.3609(4) -0.1354(5) 0.095(2) Uiso 1.00 calc
H(31) H 0.2185(4) 0.4509(2) 0.1289(5) 0.073(2) Uiso 1.00 calc
H(32) H 0.3094(4) 0.4233(2) 0.2324(5) 0.073(2) Uiso 1.00 calc
H(33) H 0.4596(4) 0.4961(2) 0.1740(4) 0.054(2) Uiso 1.00 calc
H(34) H 0.3681(4) 0.5242(2) 0.0713(4) 0.054(2) Uiso 1.00 calc
H(35) H 0.3522(4) 0.5508(2) 0.1901(4) 0.054(2) Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ti Ti 0.278 0.446
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd Pd -0.999 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Ti(1) Pd(1) S(1) 47.00(3) yes
Ti(1) Pd(1) S(2) 46.87(2) yes
Ti(1) Pd(1) P(1) 132.52(3) yes
Ti(1) Pd(1) P(2) 125.69(3) yes
S(1) Pd(1) S(2) 92.59(4) yes
S(1) Pd(1) P(1) 86.13(4) yes
S(1) Pd(1) P(2) 172.41(3) yes
S(2) Pd(1) P(1) 176.17(3) yes
S(2) Pd(1) P(2) 80.75(4) yes
P(1) Pd(1) P(2) 100.74(4) yes
Pd(1) Ti(1) Cl(1) 102.11(3) yes
Pd(1) Ti(1) S(1) 50.77(3) yes
Pd(1) Ti(1) S(2) 51.42(3) yes
Pd(1) Ti(1) C(1) 113.94(9) yes
Pd(1) Ti(1) C(2) 121.62(9) yes
Pd(1) Ti(1) C(3) 151.10(10) yes
Pd(1) Ti(1) C(4) 167.59(10) yes
Pd(1) Ti(1) C(5) 133.88(9) yes
Cl(1) Ti(1) S(1) 104.35(5) yes
Cl(1) Ti(1) S(2) 103.58(4) yes
Cl(1) Ti(1) C(1) 143.10(9) yes
Cl(1) Ti(1) C(2) 127.53(9) yes
Cl(1) Ti(1) C(3) 94.21(9) yes
Cl(1) Ti(1) C(4) 86.20(9) yes
Cl(1) Ti(1) C(5) 111.71(9) yes
S(1) Ti(1) S(2) 100.71(4) yes
S(1) Ti(1) C(1) 104.37(9) yes
S(1) Ti(1) C(2) 85.21(10) yes
S(1) Ti(1) C(3) 102.3(1) yes
S(1) Ti(1) C(4) 136.44(10) yes
S(1) Ti(1) C(5) 138.83(8) yes
S(2) Ti(1) C(1) 93.31(9) yes
S(2) Ti(1) C(2) 125.52(10) yes
S(2) Ti(1) C(3) 146.3(1) yes
S(2) Ti(1) C(4) 118.0(1) yes
S(2) Ti(1) C(5) 89.74(9) yes
C(1) Ti(1) C(2) 34.6(1) yes
C(1) Ti(1) C(3) 57.2(1) yes
C(1) Ti(1) C(4) 57.0(1) yes
C(1) Ti(1) C(5) 34.8(1) yes
C(2) Ti(1) C(3) 34.3(1) yes
C(2) Ti(1) C(4) 56.8(1) yes
C(2) Ti(1) C(5) 57.3(1) yes
C(3) Ti(1) C(4) 34.2(1) yes
C(3) Ti(1) C(5) 56.9(1) yes
C(4) Ti(1) C(5) 33.8(1) yes
Pd(1) S(1) Ti(1) 82.24(4) yes
Pd(1) S(2) Ti(1) 81.72(4) yes
Pd(1) P(1) C(6) 116.6(1) yes
Pd(1) P(1) C(8) 116.2(1) yes
Pd(1) P(1) C(10) 112.8(1) yes
C(6) P(1) C(8) 101.4(2) yes
C(6) P(1) C(10) 104.2(2) yes
C(8) P(1) C(10) 103.8(2) yes
Pd(1) P(2) C(12) 112.3(1) yes
Pd(1) P(2) C(14) 113.1(1) yes
Pd(1) P(2) C(16) 119.7(2) yes
C(12) P(2) C(14) 103.8(2) yes
C(12) P(2) C(16) 101.2(2) yes
C(14) P(2) C(16) 104.9(2) yes
Ti(1) C(1) C(2) 73.7(2) yes
Ti(1) C(1) C(5) 73.8(2) yes
C(2) C(1) C(5) 108.0(3) yes
Ti(1) C(2) C(1) 71.7(2) yes
Ti(1) C(2) C(3) 73.2(2) yes
C(1) C(2) C(3) 107.8(3) yes
Ti(1) C(3) C(2) 72.6(2) yes
Ti(1) C(3) C(4) 73.6(2) yes
C(2) C(3) C(4) 108.0(3) yes
Ti(1) C(4) C(3) 72.1(2) yes
Ti(1) C(4) C(5) 72.2(2) yes
C(3) C(4) C(5) 108.4(3) yes
Ti(1) C(5) C(1) 71.5(2) yes
Ti(1) C(5) C(4) 74.0(2) yes
C(1) C(5) C(4) 107.8(3) yes
P(1) C(6) C(7) 113.1(3) yes
P(1) C(8) C(9) 116.8(3) yes
P(1) C(10) C(11) 113.7(3) yes
P(2) C(12) C(13) 113.9(3) yes
P(2) C(14) C(15) 113.3(3) yes
P(2) C(16) C(17) 117.9(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Ti(1) 3.0137(6) yes
Pd(1) S(1) 2.3559(9) yes
Pd(1) S(2) 2.381(1) yes
Pd(1) P(1) 2.322(1) yes
Pd(1) P(2) 2.313(1) yes
Ti(1) Cl(1) 2.336(1) yes
Ti(1) S(1) 2.224(1) yes
Ti(1) S(2) 2.222(1) yes
Ti(1) C(1) 2.353(3) yes
Ti(1) C(2) 2.378(4) yes
Ti(1) C(3) 2.386(4) yes
Ti(1) C(4) 2.405(4) yes
Ti(1) C(5) 2.382(4) yes
P(1) C(6) 1.828(4) yes
P(1) C(8) 1.844(3) yes
P(1) C(10) 1.830(3) yes
P(2) C(12) 1.827(4) yes
P(2) C(14) 1.826(4) yes
P(2) C(16) 1.828(5) yes
C(1) C(2) 1.406(5) yes
C(1) C(5) 1.416(5) yes
C(2) C(3) 1.404(5) yes
C(3) C(4) 1.410(6) yes
C(4) C(5) 1.391(5) yes
C(6) C(7) 1.520(5) yes
C(8) C(9) 1.537(5) yes
C(10) C(11) 1.518(5) yes
C(12) C(13) 1.507(6) yes
C(14) C(15) 1.529(7) yes
C(16) C(17) 1.527(6) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Pd(1) Ti(1) 3.0137(6) .
Cl(1) C(5) 3.567(4) 2_655
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_publ_flag
Pd(1) Ti(1) C(1) C(2) -111.5(2) yes
Pd(1) Ti(1) C(1) C(5) 133.6(2) yes
Pd(1) Ti(1) C(2) C(1) 86.9(2) yes
Pd(1) Ti(1) C(2) C(3) -157.2(2) yes
Pd(1) Ti(1) C(3) C(2) 43.0(3) yes
Pd(1) Ti(1) C(3) C(4) 158.4(2) yes
Pd(1) Ti(1) C(4) C(3) -124.2(4) yes
Pd(1) Ti(1) C(4) C(5) -7.4(5) yes
Pd(1) Ti(1) C(5) C(1) -66.6(2) yes
Pd(1) Ti(1) C(5) C(4) 177.8(2) yes
Pd(1) S(1) Ti(1) Cl(1) 94.05(4) yes
Pd(1) S(1) Ti(1) S(2) -13.11(4) yes
Pd(1) S(1) Ti(1) C(1) -109.37(10) yes
Pd(1) S(1) Ti(1) C(2) -138.39(10) yes
Pd(1) S(1) Ti(1) C(3) -168.30(9) yes
Pd(1) S(1) Ti(1) C(4) -166.2(1) yes
Pd(1) S(1) Ti(1) C(5) -115.2(1) yes
Pd(1) S(2) Ti(1) Cl(1) -94.78(4) yes
Pd(1) S(2) Ti(1) S(1) 12.99(4) yes
Pd(1) S(2) Ti(1) C(1) 118.29(9) yes
Pd(1) S(2) Ti(1) C(2) 104.7(1) yes
Pd(1) S(2) Ti(1) C(3) 145.3(2) yes
Pd(1) S(2) Ti(1) C(4) 172.29(10) yes
Pd(1) S(2) Ti(1) C(5) 152.91(8) yes
Pd(1) P(1) C(6) C(7) 63.7(3) yes
Pd(1) P(1) C(8) C(9) -174.0(2) yes
Pd(1) P(1) C(10) C(11) -49.8(3) yes
Pd(1) P(2) C(12) C(13) -51.2(3) yes
Pd(1) P(2) C(14) C(15) 58.4(4) yes
Pd(1) P(2) C(16) C(17) -173.2(3) yes
Ti(1) Pd(1) P(1) C(6) -140.2(1) yes
Ti(1) Pd(1) P(1) C(8) -20.6(1) yes
Ti(1) Pd(1) P(1) C(10) 99.2(1) yes
Ti(1) Pd(1) P(2) C(12) -41.8(1) yes
Ti(1) Pd(1) P(2) C(14) 75.3(1) yes
Ti(1) Pd(1) P(2) C(16) -160.2(2) yes
Ti(1) S(1) Pd(1) S(2) 12.02(3) yes
Ti(1) S(1) Pd(1) P(1) -171.60(3) yes
Ti(1) S(1) Pd(1) P(2) -16.4(3) yes
Ti(1) S(2) Pd(1) S(1) -12.05(3) yes
Ti(1) S(2) Pd(1) P(1) -82.6(5) yes
Ti(1) S(2) Pd(1) P(2) 164.30(3) yes
Ti(1) C(1) C(2) C(3) -64.8(3) yes
Ti(1) C(1) C(5) C(4) 65.6(3) yes
Ti(1) C(2) C(1) C(5) 66.3(2) yes
Ti(1) C(2) C(3) C(4) -65.6(3) yes
Ti(1) C(3) C(2) C(1) 63.8(3) yes
Ti(1) C(3) C(4) C(5) -63.6(3) yes
Ti(1) C(4) C(3) C(2) 64.9(3) yes
Ti(1) C(4) C(5) C(1) -63.9(2) yes
Ti(1) C(5) C(1) C(2) -66.3(3) yes
Ti(1) C(5) C(4) C(3) 63.5(3) yes
Cl(1) Ti(1) Pd(1) S(1) -98.75(5) yes
Cl(1) Ti(1) Pd(1) S(2) 97.82(5) yes
Cl(1) Ti(1) Pd(1) P(1) -87.35(5) yes
Cl(1) Ti(1) Pd(1) P(2) 78.61(5) yes
Cl(1) Ti(1) C(1) C(2) 81.7(2) yes
Cl(1) Ti(1) C(1) C(5) -33.2(3) yes
Cl(1) Ti(1) C(2) C(1) -131.5(2) yes
Cl(1) Ti(1) C(2) C(3) -15.6(3) yes
Cl(1) Ti(1) C(3) C(2) 167.6(2) yes
Cl(1) Ti(1) C(3) C(4) -76.9(2) yes
Cl(1) Ti(1) C(4) C(3) 103.2(2) yes
Cl(1) Ti(1) C(4) C(5) -140.0(2) yes
Cl(1) Ti(1) C(5) C(1) 159.3(2) yes
Cl(1) Ti(1) C(5) C(4) 43.7(2) yes
S(1) Pd(1) Ti(1) S(2) 163.43(5) yes
S(1) Pd(1) Ti(1) C(1) 89.3(1) yes
S(1) Pd(1) Ti(1) C(2) 51.0(1) yes
S(1) Pd(1) Ti(1) C(3) 24.2(2) yes
S(1) Pd(1) Ti(1) C(4) 130.0(4) yes
S(1) Pd(1) Ti(1) C(5) 124.3(1) yes
S(1) Pd(1) P(1) C(6) -131.9(1) yes
S(1) Pd(1) P(1) C(8) -12.2(1) yes
S(1) Pd(1) P(1) C(10) 107.6(1) yes
S(1) Pd(1) P(2) C(12) -27.0(3) yes
S(1) Pd(1) P(2) C(14) 90.1(3) yes
S(1) Pd(1) P(2) C(16) -145.5(3) yes
S(1) Ti(1) Pd(1) S(2) -163.43(5) yes
S(1) Ti(1) Pd(1) P(1) 11.40(4) yes
S(1) Ti(1) Pd(1) P(2) 177.36(4) yes
S(1) Ti(1) C(1) C(2) -58.4(2) yes
S(1) Ti(1) C(1) C(5) -173.3(2) yes
S(1) Ti(1) C(2) C(1) 124.1(2) yes
S(1) Ti(1) C(2) C(3) -120.1(2) yes
S(1) Ti(1) C(3) C(2) 61.9(2) yes
S(1) Ti(1) C(3) C(4) 177.4(2) yes
S(1) Ti(1) C(4) C(3) -3.7(3) yes
S(1) Ti(1) C(4) C(5) 113.1(2) yes
S(1) Ti(1) C(5) C(1) 9.9(3) yes
S(1) Ti(1) C(5) C(4) -105.7(2) yes
S(2) Pd(1) Ti(1) C(1) -74.1(1) yes
S(2) Pd(1) Ti(1) C(2) -112.4(1) yes
S(2) Pd(1) Ti(1) C(3) -139.2(2) yes
S(2) Pd(1) Ti(1) C(4) -33.4(4) yes
S(2) Pd(1) Ti(1) C(5) -39.2(1) yes
S(2) Pd(1) P(1) C(6) -61.2(5) yes
S(2) Pd(1) P(1) C(8) 58.5(5) yes
S(2) Pd(1) P(1) C(10) 178.3(5) yes
S(2) Pd(1) P(2) C(12) -55.9(1) yes
S(2) Pd(1) P(2) C(14) 61.2(1) yes
S(2) Pd(1) P(2) C(16) -174.3(2) yes
S(2) Ti(1) Pd(1) P(1) 174.84(4) yes
S(2) Ti(1) Pd(1) P(2) -19.20(4) yes
S(2) Ti(1) C(1) C(2) -160.4(2) yes
S(2) Ti(1) C(1) C(5) 84.8(2) yes
S(2) Ti(1) C(2) C(1) 24.3(2) yes
S(2) Ti(1) C(2) C(3) 140.2(2) yes
S(2) Ti(1) C(3) C(2) -70.0(3) yes
S(2) Ti(1) C(3) C(4) 45.4(3) yes
S(2) Ti(1) C(4) C(3) -153.4(2) yes
S(2) Ti(1) C(4) C(5) -36.6(2) yes
S(2) Ti(1) C(5) C(1) -96.2(2) yes
S(2) Ti(1) C(5) C(4) 148.2(2) yes
P(1) Pd(1) Ti(1) C(1) 100.7(1) yes
P(1) Pd(1) Ti(1) C(2) 62.4(1) yes
P(1) Pd(1) Ti(1) C(3) 35.6(2) yes
P(1) Pd(1) Ti(1) C(4) 141.4(4) yes
P(1) Pd(1) Ti(1) C(5) 135.7(1) yes
P(1) Pd(1) P(2) C(12) 127.7(1) yes
P(1) Pd(1) P(2) C(14) -115.2(1) yes
P(1) Pd(1) P(2) C(16) 9.3(2) yes
P(2) Pd(1) Ti(1) C(1) -93.3(1) yes
P(2) Pd(1) Ti(1) C(2) -131.6(1) yes
P(2) Pd(1) Ti(1) C(3) -158.4(2) yes
P(2) Pd(1) Ti(1) C(4) -52.7(4) yes
P(2) Pd(1) Ti(1) C(5) -58.4(1) yes
P(2) Pd(1) P(1) C(6) 51.4(1) yes
P(2) Pd(1) P(1) C(8) 171.0(1) yes
P(2) Pd(1) P(1) C(10) -69.2(1) yes
C(1) Ti(1) C(2) C(3) 115.8(3) yes
C(1) Ti(1) C(3) C(2) -37.4(2) yes
C(1) Ti(1) C(3) C(4) 78.1(2) yes
C(1) Ti(1) C(4) C(3) -78.9(2) yes
C(1) Ti(1) C(4) C(5) 37.9(2) yes
C(1) Ti(1) C(5) C(4) -115.6(3) yes
C(1) C(2) Ti(1) C(3) -115.8(3) yes
C(1) C(2) Ti(1) C(4) -78.5(2) yes
C(1) C(2) Ti(1) C(5) -38.0(2) yes
C(1) C(2) C(3) C(4) -1.8(4) yes
C(1) C(5) Ti(1) C(2) 37.7(2) yes
C(1) C(5) Ti(1) C(3) 78.8(2) yes
C(1) C(5) Ti(1) C(4) 115.6(3) yes
C(1) C(5) C(4) C(3) -0.4(4) yes
C(2) Ti(1) C(1) C(5) -114.9(3) yes
C(2) Ti(1) C(3) C(4) 115.5(3) yes
C(2) Ti(1) C(4) C(3) -37.4(2) yes
C(2) Ti(1) C(4) C(5) 79.4(2) yes
C(2) Ti(1) C(5) C(4) -77.9(2) yes
C(2) C(1) Ti(1) C(3) 37.1(2) yes
C(2) C(1) Ti(1) C(4) 78.1(2) yes
C(2) C(1) Ti(1) C(5) 114.9(3) yes
C(2) C(1) C(5) C(4) -0.7(4) yes
C(2) C(3) Ti(1) C(4) -115.5(3) yes
C(2) C(3) Ti(1) C(5) -79.1(2) yes
C(2) C(3) C(4) C(5) 1.3(4) yes
C(3) Ti(1) C(1) C(5) -77.8(2) yes
C(3) Ti(1) C(4) C(5) 116.8(3) yes
C(3) Ti(1) C(5) C(4) -36.8(2) yes
C(3) C(2) Ti(1) C(4) 37.4(2) yes
C(3) C(2) Ti(1) C(5) 77.9(2) yes
C(3) C(2) C(1) C(5) 1.6(4) yes
C(3) C(4) Ti(1) C(5) -116.8(3) yes
C(4) Ti(1) C(1) C(5) -36.7(2) yes
C(4) C(3) Ti(1) C(5) 36.3(2) yes
C(6) P(1) C(8) C(9) -46.4(3) yes
C(6) P(1) C(10) C(11) -177.2(3) yes
C(7) C(6) P(1) C(8) -63.6(3) yes
C(7) C(6) P(1) C(10) -171.2(3) yes
C(8) P(1) C(10) C(11) 77.0(3) yes
C(9) C(8) P(1) C(10) 61.5(3) yes
C(12) P(2) C(14) C(15) -179.6(3) yes
C(12) P(2) C(16) C(17) 62.8(4) yes
C(13) C(12) P(2) C(14) -173.7(3) yes
C(13) C(12) P(2) C(16) 77.6(4) yes
C(14) P(2) C(16) C(17) -44.9(4) yes
C(15) C(14) P(2) C(16) -73.8(4) yes
C(15) C(14) P(2) C(16) -73.8(4) yes
