#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:01:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178799 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/53/4105394.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_4105394
loop_
_publ_author_name
'Swagat K. Mohapatra'
'Susanne Büschel'
'Constantin Daniliuc'
'Peter G. Jones'
'Matthias Tamm'
_publ_section_title
;
 Selective Lithiation and Phosphane-Functionalization of
 [(η7-C7H7)Ti(η5-C5H5)] (Troticene) and Its Use for the Preparation of
 Early-Late Heterobimetallic Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17014
_journal_page_last               17023
_journal_paper_doi               10.1021/ja9080056
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C50 H46 Cl6 P2 Pt Ti2'
_chemical_formula_weight         1212.40
_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                114.280(8)
_cell_angle_beta                 92.360(6)
_cell_angle_gamma                103.396(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0746(6)
_cell_length_b                   10.5051(10)
_cell_length_c                   12.4587(8)
_cell_measurement_reflns_used    12635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2202
_cell_measurement_theta_min      2.0999
_cell_volume                     1155.31(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39121
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.810
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       tablet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment
;
The hydrogens of the five- and seven-membered rings were refined freely.
Other H atoms were included using a riding model.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0242
_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)+(0.0123P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                4197
_reflns_number_total             4728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9080056_si_008.cif
_cod_data_source_block           swag05
_cod_original_cell_volume        1155.30(15)
_cod_database_code               4105394
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
Ti Ti 0.09536(5) 0.12700(6) 0.32797(5) 0.01585(14) Uani 1 1 d .
Pt Pt 0.5000 0.5000 0.5000 0.01037(5) Uani 1 2 d S
P P 0.34406(7) 0.41458(8) 0.60322(7) 0.01172(18) Uani 1 1 d .
Cl1 Cl 0.61198(7) 0.32286(8) 0.46982(7) 0.01765(18) Uani 1 1 d .
Cl2 Cl 0.77206(9) 0.39238(10) 0.73149(7) 0.0340(2) Uani 1 1 d .
Cl3 Cl 0.81869(10) 0.58554(10) 0.98458(8) 0.0432(3) Uani 1 1 d .
C1 C 0.2778(3) 0.0852(3) 0.2422(3) 0.0199(8) Uani 1 1 d D
H1 H 0.3668(17) 0.129(3) 0.270(2) 0.018(9) Uiso 1 1 d D
C2 C 0.2209(3) -0.0312(3) 0.2706(3) 0.0198(8) Uani 1 1 d D
H2 H 0.280(2) -0.054(3) 0.311(2) 0.005(7) Uiso 1 1 d D
C3 C 0.0809(3) -0.1077(4) 0.2546(3) 0.0239(8) Uani 1 1 d D
H3 H 0.065(3) -0.166(3) 0.292(2) 0.024(9) Uiso 1 1 d D
C4 C -0.0376(4) -0.0886(4) 0.2048(3) 0.0301(9) Uani 1 1 d D
H4 H -0.119(2) -0.134(3) 0.216(3) 0.026(9) Uiso 1 1 d D
C5 C -0.0442(4) 0.0086(4) 0.1565(3) 0.0310(9) Uani 1 1 d D
H5 H -0.1290(19) 0.015(3) 0.139(2) 0.024(9) Uiso 1 1 d D
C6 C 0.0646(4) 0.1129(4) 0.1472(3) 0.0306(9) Uani 1 1 d D
H6 H 0.044(3) 0.174(3) 0.122(2) 0.017(9) Uiso 1 1 d D
C7 C 0.2075(4) 0.1480(4) 0.1855(3) 0.0255(8) Uani 1 1 d D
H7 H 0.254(3) 0.231(2) 0.186(3) 0.034(10) Uiso 1 1 d D
C8 C 0.1736(3) 0.3181(3) 0.5183(2) 0.0124(7) Uani 1 1 d .
C9 C 0.0783(3) 0.2029(3) 0.5303(3) 0.0156(7) Uani 1 1 d D
H9 H 0.101(3) 0.151(3) 0.567(2) 0.010(8) Uiso 1 1 d D
C10 C -0.0520(3) 0.1818(3) 0.4699(3) 0.0184(7) Uani 1 1 d D
H10 H -0.131(2) 0.117(2) 0.462(2) 0.016(8) Uiso 1 1 d D
C11 C -0.0389(3) 0.2832(3) 0.4220(3) 0.0193(8) Uani 1 1 d D
H11 H -0.103(2) 0.288(3) 0.373(2) 0.019(9) Uiso 1 1 d D
C12 C 0.0999(3) 0.3669(3) 0.4509(3) 0.0158(7) Uani 1 1 d D
H12 H 0.137(2) 0.432(2) 0.425(2) 0.012(8) Uiso 1 1 d D
C13 C 0.3128(3) 0.5607(3) 0.7332(2) 0.0149(7) Uani 1 1 d .
C14 C 0.1828(3) 0.5567(3) 0.7690(3) 0.0212(8) Uani 1 1 d .
H14 H 0.1050 0.4782 0.7222 0.025 Uiso 1 1 calc R
C15 C 0.1682(4) 0.6678(4) 0.8729(3) 0.0319(9) Uani 1 1 d .
H15 H 0.0804 0.6634 0.8984 0.038 Uiso 1 1 calc R
C16 C 0.2801(4) 0.7857(4) 0.9404(3) 0.0326(9) Uani 1 1 d .
H16 H 0.2682 0.8634 1.0099 0.039 Uiso 1 1 calc R
C17 C 0.4077(4) 0.7886(3) 0.9058(3) 0.0321(9) Uani 1 1 d .
H17 H 0.4853 0.8672 0.9530 0.039 Uiso 1 1 calc R
C18 C 0.4245(3) 0.6779(3) 0.8026(3) 0.0229(8) Uani 1 1 d .
H18 H 0.5132 0.6821 0.7790 0.027 Uiso 1 1 calc R
C19 C 0.3831(3) 0.2949(3) 0.6643(3) 0.0128(7) Uani 1 1 d .
C20 C 0.4067(3) 0.3383(3) 0.7878(3) 0.0187(7) Uani 1 1 d .
H20 H 0.4058 0.4335 0.8414 0.022 Uiso 1 1 calc R
C21 C 0.4316(3) 0.2418(4) 0.8322(3) 0.0251(8) Uani 1 1 d .
H21 H 0.4470 0.2715 0.9157 0.030 Uiso 1 1 calc R
C22 C 0.4338(3) 0.1043(4) 0.7549(3) 0.0249(8) Uani 1 1 d .
H22 H 0.4496 0.0385 0.7850 0.030 Uiso 1 1 calc R
C23 C 0.4132(3) 0.0621(3) 0.6341(3) 0.0182(7) Uani 1 1 d .
H23 H 0.4160 -0.0326 0.5811 0.022 Uiso 1 1 calc R
C24 C 0.3882(3) 0.1560(3) 0.5885(3) 0.0163(7) Uani 1 1 d .
H24 H 0.3745 0.1250 0.5048 0.020 Uiso 1 1 calc R
C25 C 0.8072(4) 0.4094(3) 0.8768(3) 0.0311(9) Uani 1 1 d .
H25A H 0.7330 0.3390 0.8895 0.037 Uiso 1 1 calc R
H25B H 0.8953 0.3858 0.8863 0.037 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
C6 Ti C5 37.25(13) . .
C6 Ti C4 69.90(15) . .
C5 Ti C4 36.90(13) . .
C6 Ti C7 37.37(13) . .
C5 Ti C7 70.60(14) . .
C4 Ti C7 91.98(13) . .
C6 Ti C1 70.52(13) . .
C5 Ti C1 92.38(13) . .
C4 Ti C1 92.53(12) . .
C7 Ti C1 37.40(12) . .
C6 Ti C3 90.91(14) . .
C5 Ti C3 69.83(14) . .
C4 Ti C3 37.38(13) . .
C7 Ti C3 91.39(13) . .
C1 Ti C3 70.36(12) . .
C6 Ti C2 91.01(13) . .
C5 Ti C2 91.35(13) . .
C4 Ti C2 70.41(13) . .
C7 Ti C2 69.94(13) . .
C1 Ti C2 37.20(11) . .
C3 Ti C2 37.11(11) . .
C6 Ti C10 127.08(13) . .
C5 Ti C10 104.27(12) . .
C4 Ti C10 96.89(12) . .
C7 Ti C10 156.14(13) . .
C1 Ti C10 162.12(12) . .
C3 Ti C10 109.03(12) . .
C2 Ti C10 133.92(12) . .
C6 Ti C9 158.46(12) . .
C5 Ti C9 137.67(12) . .
C4 Ti C9 116.65(12) . .
C7 Ti C9 150.26(12) . .
C1 Ti C9 127.08(11) . .
C3 Ti C9 106.28(12) . .
C2 Ti C9 110.53(12) . .
C10 Ti C9 35.12(10) . .
C6 Ti C12 103.54(13) . .
C5 Ti C12 119.68(13) . .
C4 Ti C12 144.88(12) . .
C7 Ti C12 102.82(12) . .
C1 Ti C12 118.48(11) . .
C3 Ti C12 164.86(12) . .
C2 Ti C12 144.61(11) . .
C10 Ti C12 58.51(11) . .
C9 Ti C12 58.62(11) . .
C6 Ti C11 100.19(13) . .
C5 Ti C11 95.66(12) . .
C4 Ti C11 110.43(12) . .
C7 Ti C11 121.20(13) . .
C1 Ti C11 150.97(12) . .
C3 Ti C11 138.43(12) . .
C2 Ti C11 168.37(12) . .
C10 Ti C11 35.00(11) . .
C9 Ti C11 58.32(11) . .
C12 Ti C11 35.07(10) . .
C6 Ti C8 134.47(13) . .
C5 Ti C8 153.50(12) . .
C4 Ti C8 152.06(12) . .
C7 Ti C8 115.83(12) . .
C1 Ti C8 107.77(11) . .
C3 Ti C8 132.66(12) . .
C2 Ti C8 115.12(11) . .
C10 Ti C8 58.75(10) . .
C9 Ti C8 35.48(10) . .
C12 Ti C8 35.19(10) . .
C11 Ti C8 58.48(10) . .
Cl1 Pt Cl1 180.00(4) . 2_666
Cl1 Pt P 87.13(3) . 2_666
Cl1 Pt P 92.87(3) 2_666 2_666
Cl1 Pt P 92.87(3) . .
Cl1 Pt P 87.13(3) 2_666 .
P Pt P 180.0 2_666 .
C8 P C13 103.19(13) . .
C8 P C19 103.62(13) . .
C13 P C19 102.47(13) . .
C8 P Pt 113.78(10) . .
C13 P Pt 112.30(10) . .
C19 P Pt 119.63(9) . .
C2 C1 C7 127.7(3) . .
C2 C1 Ti 72.08(18) . .
C7 C1 Ti 71.18(18) . .
C3 C2 C1 128.7(3) . .
C3 C2 Ti 71.14(19) . .
C1 C2 Ti 70.72(18) . .
C2 C3 C4 128.9(3) . .
C2 C3 Ti 71.76(19) . .
C4 C3 Ti 70.8(2) . .
C5 C4 C3 128.3(3) . .
C5 C4 Ti 71.5(2) . .
C3 C4 Ti 71.84(19) . .
C4 C5 C6 128.5(3) . .
C4 C5 Ti 71.6(2) . .
C6 C5 Ti 71.3(2) . .
C5 C6 C7 129.3(4) . .
C5 C6 Ti 71.5(2) . .
C7 C6 Ti 71.4(2) . .
C6 C7 C1 128.5(3) . .
C6 C7 Ti 71.2(2) . .
C1 C7 Ti 71.42(19) . .
C12 C8 C9 107.4(3) . .
C12 C8 P 124.8(2) . .
C9 C8 P 126.1(2) . .
C12 C8 Ti 72.35(16) . .
C9 C8 Ti 72.18(16) . .
P C8 Ti 132.46(14) . .
C10 C9 C8 107.9(3) . .
C10 C9 Ti 72.20(18) . .
C8 C9 Ti 72.33(17) . .
C11 C10 C9 108.2(3) . .
C11 C10 Ti 72.81(18) . .
C9 C10 Ti 72.67(17) . .
C10 C11 C12 108.4(3) . .
C10 C11 Ti 72.19(18) . .
C12 C11 Ti 72.42(17) . .
C11 C12 C8 108.1(3) . .
C11 C12 Ti 72.51(18) . .
C8 C12 Ti 72.46(17) . .
C18 C13 C14 118.9(3) . .
C18 C13 P 118.3(2) . .
C14 C13 P 122.7(2) . .
C15 C14 C13 119.6(3) . .
C14 C15 C16 121.0(3) . .
C17 C16 C15 119.3(3) . .
C16 C17 C18 120.5(3) . .
C17 C18 C13 120.7(3) . .
C24 C19 C20 118.2(3) . .
C24 C19 P 120.2(2) . .
C20 C19 P 121.6(2) . .
C21 C20 C19 120.3(3) . .
C22 C21 C20 120.0(3) . .
C21 C22 C23 119.9(3) . .
C22 C23 C24 120.9(3) . .
C23 C24 C19 120.6(3) . .
Cl3 C25 Cl2 111.72(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti C6 2.199(4) .
Ti C5 2.201(3) .
Ti C4 2.201(3) .
Ti C7 2.202(3) .
Ti C1 2.205(3) .
Ti C3 2.215(3) .
Ti C2 2.223(3) .
Ti C10 2.332(3) .
Ti C9 2.338(3) .
Ti C12 2.338(3) .
Ti C11 2.340(3) .
Ti C8 2.340(3) .
Pt Cl1 2.3042(7) .
Pt Cl1 2.3043(7) 2_666
Pt P 2.3214(8) 2_666
Pt P 2.3215(8) .
P C8 1.804(3) .
P C13 1.816(3) .
P C19 1.818(3) .
Cl2 C25 1.757(3) .
Cl3 C25 1.756(3) .
C1 C2 1.413(4) .
C1 C7 1.413(5) .
C2 C3 1.412(4) .
C3 C4 1.415(5) .
C4 C5 1.393(5) .
C5 C6 1.405(5) .
C6 C7 1.410(5) .
C8 C12 1.414(4) .
C8 C9 1.425(4) .
C9 C10 1.409(4) .
C10 C11 1.405(4) .
C11 C12 1.409(4) .
C13 C18 1.390(4) .
C13 C14 1.398(4) .
C14 C15 1.383(4) .
C15 C16 1.389(5) .
C16 C17 1.371(4) .
C17 C18 1.382(4) .
C19 C24 1.389(4) .
C19 C20 1.405(4) .
C20 C21 1.402(4) .
C21 C22 1.373(4) .
C22 C23 1.374(4) .
C23 C24 1.386(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
_geom_torsion_site_symmetry_1
Cl1 Pt P C8 -105.07(10) .
Cl1 Pt P C8 74.93(10) 2_666
P Pt P C8 -156(6) 2_666
Cl1 Pt P C13 138.17(11) .
Cl1 Pt P C13 -41.83(11) 2_666
P Pt P C13 87(6) 2_666
Cl1 Pt P C19 18.06(11) .
Cl1 Pt P C19 -161.94(11) 2_666
P Pt P C19 -33(6) 2_666
C6 Ti C1 C2 -119.8(2) .
C5 Ti C1 C2 -89.1(2) .
C4 Ti C1 C2 -52.2(2) .
C7 Ti C1 C2 -142.1(3) .
C3 Ti C1 C2 -21.51(19) .
C10 Ti C1 C2 69.7(4) .
C9 Ti C1 C2 74.4(2) .
C12 Ti C1 C2 145.00(18) .
C11 Ti C1 C2 164.7(2) .
C8 Ti C1 C2 108.37(19) .
C6 Ti C1 C7 22.3(2) .
C5 Ti C1 C7 53.0(2) .
C4 Ti C1 C7 89.9(2) .
C3 Ti C1 C7 120.6(2) .
C2 Ti C1 C7 142.1(3) .
C10 Ti C1 C7 -148.2(4) .
C9 Ti C1 C7 -143.47(19) .
C12 Ti C1 C7 -72.9(2) .
C11 Ti C1 C7 -53.2(3) .
C8 Ti C1 C7 -109.5(2) .
C7 C1 C2 C3 -3.3(6) .
Ti C1 C2 C3 44.0(3) .
C7 C1 C2 Ti -47.3(3) .
C6 Ti C2 C3 -90.2(2) .
C5 Ti C2 C3 -52.9(2) .
C4 Ti C2 C3 -22.0(2) .
C7 Ti C2 C3 -121.7(2) .
C1 Ti C2 C3 -145.1(3) .
C10 Ti C2 C3 58.5(2) .
C9 Ti C2 C3 90.1(2) .
C12 Ti C2 C3 154.4(2) .
C11 Ti C2 C3 74.3(6) .
C8 Ti C2 C3 128.36(19) .
C6 Ti C2 C1 54.9(2) .
C5 Ti C2 C1 92.2(2) .
C4 Ti C2 C1 123.1(2) .
C7 Ti C2 C1 23.40(19) .
C3 Ti C2 C1 145.1(3) .
C10 Ti C2 C1 -156.43(18) .
C9 Ti C2 C1 -124.85(19) .
C12 Ti C2 C1 -60.5(3) .
C11 Ti C2 C1 -140.6(5) .
C8 Ti C2 C1 -86.5(2) .
C1 C2 C3 C4 0.9(6) .
Ti C2 C3 C4 44.7(3) .
C1 C2 C3 Ti -43.8(3) .
C6 Ti C3 C2 90.5(2) .
C5 Ti C3 C2 121.8(2) .
C4 Ti C3 C2 144.5(3) .
C7 Ti C3 C2 53.1(2) .
C1 Ti C3 C2 21.55(19) .
C10 Ti C3 C2 -139.50(19) .
C9 Ti C3 C2 -102.7(2) .
C12 Ti C3 C2 -106.7(5) .
C11 Ti C3 C2 -163.00(19) .
C8 Ti C3 C2 -74.9(2) .
C6 Ti C3 C4 -54.1(2) .
C5 Ti C3 C4 -22.7(2) .
C7 Ti C3 C4 -91.4(2) .
C1 Ti C3 C4 -123.0(2) .
C2 Ti C3 C4 -144.5(3) .
C10 Ti C3 C4 76.0(2) .
C9 Ti C3 C4 112.8(2) .
C12 Ti C3 C4 108.7(5) .
C11 Ti C3 C4 52.5(3) .
C8 Ti C3 C4 140.6(2) .
C2 C3 C4 C5 1.8(6) .
Ti C3 C4 C5 46.9(3) .
C2 C3 C4 Ti -45.0(3) .
C6 Ti C4 C5 -22.4(2) .
C7 Ti C4 C5 -53.2(2) .
C1 Ti C4 C5 -90.6(2) .
C3 Ti C4 C5 -142.9(3) .
C2 Ti C4 C5 -121.1(2) .
C10 Ti C4 C5 104.6(2) .
C9 Ti C4 C5 135.2(2) .
C12 Ti C4 C5 62.6(3) .
C11 Ti C4 C5 71.3(2) .
C8 Ti C4 C5 132.1(3) .
C6 Ti C4 C3 120.4(2) .
C5 Ti C4 C3 142.9(3) .
C7 Ti C4 C3 89.7(2) .
C1 Ti C4 C3 52.3(2) .
C2 Ti C4 C3 21.82(19) .
C10 Ti C4 C3 -112.5(2) .
C9 Ti C4 C3 -81.9(2) .
C12 Ti C4 C3 -154.5(2) .
C11 Ti C4 C3 -145.8(2) .
C8 Ti C4 C3 -85.1(3) .
C3 C4 C5 C6 -1.2(6) .
Ti C4 C5 C6 45.8(3) .
C3 C4 C5 Ti -47.0(3) .
C6 Ti C5 C4 143.7(3) .
C7 Ti C5 C4 122.0(2) .
C1 Ti C5 C4 91.0(2) .
C3 Ti C5 C4 23.0(2) .
C2 Ti C5 C4 53.8(2) .
C10 Ti C5 C4 -82.4(2) .
C9 Ti C5 C4 -69.3(3) .
C12 Ti C5 C4 -144.0(2) .
C11 Ti C5 C4 -116.9(2) .
C8 Ti C5 C4 -128.8(3) .
C4 Ti C5 C6 -143.7(3) .
C7 Ti C5 C6 -21.7(2) .
C1 Ti C5 C6 -52.7(2) .
C3 Ti C5 C6 -120.7(2) .
C2 Ti C5 C6 -89.9(2) .
C10 Ti C5 C6 133.9(2) .
C9 Ti C5 C6 147.0(2) .
C12 Ti C5 C6 72.3(2) .
C11 Ti C5 C6 99.4(2) .
C8 Ti C5 C6 87.5(3) .
C4 C5 C6 C7 -1.0(6) .
Ti C5 C6 C7 44.8(4) .
C4 C5 C6 Ti -45.8(3) .
C4 Ti C6 C5 22.2(2) .
C7 Ti C6 C5 144.9(3) .
C1 Ti C6 C5 122.6(2) .
C3 Ti C6 C5 53.8(2) .
C2 Ti C6 C5 90.9(2) .
C10 Ti C6 C5 -61.1(3) .
C9 Ti C6 C5 -89.7(4) .
C12 Ti C6 C5 -121.6(2) .
C11 Ti C6 C5 -85.9(2) .
C8 Ti C6 C5 -141.3(2) .
C5 Ti C6 C7 -144.9(3) .
C4 Ti C6 C7 -122.7(2) .
C1 Ti C6 C7 -22.3(2) .
C3 Ti C6 C7 -91.1(2) .
C2 Ti C6 C7 -54.0(2) .
C10 Ti C6 C7 154.03(19) .
C9 Ti C6 C7 125.4(3) .
C12 Ti C6 C7 93.5(2) .
C11 Ti C6 C7 129.2(2) .
C8 Ti C6 C7 73.8(2) .
C5 C6 C7 C1 0.7(6) .
Ti C6 C7 C1 45.5(3) .
C5 C6 C7 Ti -44.9(4) .
C2 C1 C7 C6 2.2(6) .
Ti C1 C7 C6 -45.5(3) .
C2 C1 C7 Ti 47.6(3) .
C5 Ti C7 C6 21.7(2) .
C4 Ti C7 C6 52.3(2) .
C1 Ti C7 C6 143.9(3) .
C3 Ti C7 C6 89.7(2) .
C2 Ti C7 C6 120.6(2) .
C10 Ti C7 C6 -59.7(4) .
C9 Ti C7 C6 -142.9(3) .
C12 Ti C7 C6 -95.6(2) .
C11 Ti C7 C6 -63.1(2) .
C8 Ti C7 C6 -130.4(2) .
C6 Ti C7 C1 -143.9(3) .
C5 Ti C7 C1 -122.2(2) .
C4 Ti C7 C1 -91.6(2) .
C3 Ti C7 C1 -54.2(2) .
C2 Ti C7 C1 -23.29(18) .
C10 Ti C7 C1 156.4(3) .
C9 Ti C7 C1 73.2(3) .
C12 Ti C7 C1 120.51(19) .
C11 Ti C7 C1 153.00(18) .
C8 Ti C7 C1 85.7(2) .
C13 P C8 C12 75.2(3) .
C19 P C8 C12 -178.2(2) .
Pt P C8 C12 -46.8(3) .
C13 P C8 C9 -88.2(3) .
C19 P C8 C9 18.4(3) .
Pt P C8 C9 149.9(2) .
C13 P C8 Ti 172.95(19) .
C19 P C8 Ti -80.5(2) .
Pt P C8 Ti 51.0(2) .
C6 Ti C8 C12 34.6(2) .
C5 Ti C8 C12 -23.3(4) .
C4 Ti C8 C12 -110.8(3) .
C7 Ti C8 C12 75.0(2) .
C1 Ti C8 C12 114.49(19) .
C3 Ti C8 C12 -166.15(18) .
C2 Ti C8 C12 153.81(18) .
C10 Ti C8 C12 -78.48(19) .
C9 Ti C8 C12 -115.6(2) .
C11 Ti C8 C12 -37.23(18) .
C6 Ti C8 C9 150.3(2) .
C5 Ti C8 C9 92.3(3) .
C4 Ti C8 C9 4.8(3) .
C7 Ti C8 C9 -169.37(18) .
C1 Ti C8 C9 -129.88(18) .
C3 Ti C8 C9 -50.5(2) .
C2 Ti C8 C9 -90.55(19) .
C10 Ti C8 C9 37.16(17) .
C12 Ti C8 C9 115.6(2) .
C11 Ti C8 C9 78.41(19) .
C6 Ti C8 P -86.7(3) .
C5 Ti C8 P -144.6(3) .
C4 Ti C8 P 127.8(3) .
C7 Ti C8 P -46.3(2) .
C1 Ti C8 P -6.9(2) .
C3 Ti C8 P 72.5(3) .
C2 Ti C8 P 32.5(2) .
C10 Ti C8 P 160.2(3) .
C9 Ti C8 P 123.0(3) .
C12 Ti C8 P -121.3(3) .
C11 Ti C8 P -158.6(3) .
C12 C8 C9 C10 0.3(3) .
P C8 C9 C10 166.1(2) .
Ti C8 C9 C10 -63.9(2) .
C12 C8 C9 Ti 64.2(2) .
P C8 C9 Ti -130.0(2) .
C6 Ti C9 C10 41.6(4) .
C5 Ti C9 C10 -22.4(3) .
C4 Ti C9 C10 -61.3(2) .
C7 Ti C9 C10 135.7(3) .
C1 Ti C9 C10 -177.48(19) .
C3 Ti C9 C10 -100.1(2) .
C2 Ti C9 C10 -139.02(19) .
C12 Ti C9 C10 78.7(2) .
C11 Ti C9 C10 37.28(18) .
C8 Ti C9 C10 116.2(3) .
C6 Ti C9 C8 -74.5(4) .
C5 Ti C9 C8 -138.5(2) .
C4 Ti C9 C8 -177.48(18) .
C7 Ti C9 C8 19.6(3) .
C1 Ti C9 C8 66.3(2) .
C3 Ti C9 C8 143.75(18) .
C2 Ti C9 C8 104.81(19) .
C10 Ti C9 C8 -116.2(3) .
C12 Ti C9 C8 -37.49(16) .
C11 Ti C9 C8 -78.89(19) .
C8 C9 C10 C11 -0.6(3) .
Ti C9 C10 C11 -64.6(2) .
C8 C9 C10 Ti 64.0(2) .
C6 Ti C10 C11 -46.2(2) .
C5 Ti C10 C11 -79.3(2) .
C4 Ti C10 C11 -116.1(2) .
C7 Ti C10 C11 -5.1(4) .
C1 Ti C10 C11 122.6(4) .
C3 Ti C10 C11 -152.53(19) .
C2 Ti C10 C11 174.51(18) .
C9 Ti C10 C11 116.0(3) .
C12 Ti C10 C11 37.01(18) .
C8 Ti C10 C11 78.48(19) .
C6 Ti C10 C9 -162.2(2) .
C5 Ti C10 C9 164.7(2) .
C4 Ti C10 C9 127.8(2) .
C7 Ti C10 C9 -121.1(3) .
C1 Ti C10 C9 6.6(5) .
C3 Ti C10 C9 91.4(2) .
C2 Ti C10 C9 58.5(2) .
C12 Ti C10 C9 -79.01(19) .
C11 Ti C10 C9 -116.0(3) .
C8 Ti C10 C9 -37.54(17) .
C9 C10 C11 C12 0.7(3) .
Ti C10 C11 C12 -63.8(2) .
C9 C10 C11 Ti 64.5(2) .
C6 Ti C11 C10 144.2(2) .
C5 Ti C11 C10 106.9(2) .
C4 Ti C11 C10 72.0(2) .
C7 Ti C11 C10 177.59(18) .
C1 Ti C11 C10 -147.8(2) .
C3 Ti C11 C10 41.1(3) .
C2 Ti C11 C10 -20.0(7) .
C9 Ti C11 C10 -37.41(17) .
C12 Ti C11 C10 -116.7(3) .
C8 Ti C11 C10 -79.3(2) .
C6 Ti C11 C12 -99.1(2) .
C5 Ti C11 C12 -136.4(2) .
C4 Ti C11 C12 -171.3(2) .
C7 Ti C11 C12 -65.7(2) .
C1 Ti C11 C12 -31.1(3) .
C3 Ti C11 C12 157.8(2) .
C2 Ti C11 C12 96.7(6) .
C10 Ti C11 C12 116.7(3) .
C9 Ti C11 C12 79.3(2) .
C8 Ti C11 C12 37.36(18) .
C10 C11 C12 C8 -0.5(3) .
Ti C11 C12 C8 -64.2(2) .
C10 C11 C12 Ti 63.7(2) .
C9 C8 C12 C11 0.1(3) .
P C8 C12 C11 -165.9(2) .
Ti C8 C12 C11 64.2(2) .
C9 C8 C12 Ti -64.1(2) .
P C8 C12 Ti 129.9(2) .
C6 Ti C12 C11 88.5(2) .
C5 Ti C12 C11 52.1(2) .
C4 Ti C12 C11 14.3(3) .
C7 Ti C12 C11 126.9(2) .
C1 Ti C12 C11 163.44(19) .
C3 Ti C12 C11 -73.8(5) .
C2 Ti C12 C11 -159.8(2) .
C10 Ti C12 C11 -36.94(18) .
C9 Ti C12 C11 -78.4(2) .
C8 Ti C12 C11 -116.2(3) .
C6 Ti C12 C8 -155.34(18) .
C5 Ti C12 C8 168.28(18) .
C4 Ti C12 C8 130.4(2) .
C7 Ti C12 C8 -116.93(18) .
C1 Ti C12 C8 -80.4(2) .
C3 Ti C12 C8 42.4(5) .
C2 Ti C12 C8 -43.6(3) .
C10 Ti C12 C8 79.23(19) .
C9 Ti C12 C8 37.81(16) .
C11 Ti C12 C8 116.2(3) .
C8 P C13 C18 -163.6(2) .
C19 P C13 C18 89.0(3) .
Pt P C13 C18 -40.7(3) .
C8 P C13 C14 19.4(3) .
C19 P C13 C14 -88.0(3) .
Pt P C13 C14 142.4(2) .
C18 C13 C14 C15 -0.8(5) .
P C13 C14 C15 176.1(2) .
C13 C14 C15 C16 2.0(5) .
C14 C15 C16 C17 -2.6(5) .
C15 C16 C17 C18 2.1(5) .
C16 C17 C18 C13 -1.0(5) .
C14 C13 C18 C17 0.3(5) .
P C13 C18 C17 -176.8(2) .
C8 P C19 C24 60.9(2) .
C13 P C19 C24 168.0(2) .
Pt P C19 C24 -67.0(2) .
C8 P C19 C20 -118.1(2) .
C13 P C19 C20 -11.0(3) .
Pt P C19 C20 113.9(2) .
C24 C19 C20 C21 -1.4(4) .
P C19 C20 C21 177.7(2) .
C19 C20 C21 C22 0.4(5) .
C20 C21 C22 C23 0.8(5) .
C21 C22 C23 C24 -0.8(4) .
C22 C23 C24 C19 -0.2(4) .
C20 C19 C24 C23 1.3(4) .
P C19 C24 C23 -177.7(2) .
