#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:15:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178685 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/96/4079667.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_4079667
loop_
_publ_author_name
'Tagne Kuate, Alain C.'
'Mohapatra, Swagat K.'
'Daniliuc, Constantin G.'
'Jones, Peter G.'
'Tamm, Matthias'
_publ_section_title
;
 Mono- and Dilithiation of [(η7-C7H7)Ti(η5-C5Me5)]
 (Pentamethyltroticene) for the Synthesis of Troticenyl Monophosphanes and
 [2]Troticenophanes with C--P and C--Si Bridges
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              8544
_journal_paper_doi               10.1021/om300927r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C29 H38 P Ti'
_chemical_formula_weight         465.46
_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                102.585(6)
_cell_angle_beta                 99.292(8)
_cell_angle_gamma                116.434(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1956(10)
_cell_length_b                   11.2091(8)
_cell_length_c                   11.5927(10)
_cell_measurement_reflns_used    7296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6465
_cell_measurement_theta_min      4.0869
_cell_volume                     1214.5(2)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_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 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11728
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.83
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0636P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                4216
_reflns_number_total             4975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300927r_si_001.cif
_cod_data_source_block           swag31
_cod_original_cell_volume        1214.52(17)
_cod_database_code               4079667
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 0.86999(3) 0.28997(3) 0.65474(3) 0.02421(9) Uani 1 1 d .
P P 0.70027(4) 0.17820(4) 0.86590(4) 0.02372(10) Uani 1 1 d .
C1 C 0.72443(16) 0.28150(16) 0.75900(15) 0.0262(3) Uani 1 1 d .
C2 C 0.64624(17) 0.20811(18) 0.63119(17) 0.0286(3) Uani 1 1 d .
H2 H 0.575(2) 0.114(3) 0.614(2) 0.037(5) Uiso 1 1 d .
C3 C 0.67583(19) 0.2488(2) 0.52638(19) 0.0366(4) Uani 1 1 d .
H3 H 0.622(3) 0.179(3) 0.450(3) 0.051(7) Uiso 1 1 d .
C4 C 0.7878(2) 0.3726(2) 0.5213(2) 0.0417(5) Uani 1 1 d .
H4 H 0.796(3) 0.370(3) 0.441(3) 0.056(7) Uiso 1 1 d .
C5 C 0.8983(2) 0.4892(2) 0.6211(2) 0.0438(5) Uani 1 1 d .
H5 H 0.975(2) 0.562(2) 0.598(2) 0.041(6) Uiso 1 1 d .
C6 C 0.9238(2) 0.50987(18) 0.7503(2) 0.0403(4) Uani 1 1 d .
H6 H 1.006(3) 0.593(3) 0.805(3) 0.054(7) Uiso 1 1 d .
C7 C 0.84701(18) 0.41784(17) 0.81162(18) 0.0324(4) Uani 1 1 d .
H7 H 0.890(2) 0.448(2) 0.898(2) 0.032(5) Uiso 1 1 d .
C8 C 0.85419(15) 0.10563(15) 0.72065(14) 0.0232(3) Uani 1 1 d .
C9 C 0.84179(16) 0.06682(16) 0.59135(15) 0.0252(3) Uani 1 1 d .
C10 C 0.96899(16) 0.16154(17) 0.57555(15) 0.0259(3) Uani 1 1 d .
C11 C 1.06216(16) 0.25789(16) 0.69425(15) 0.0249(3) Uani 1 1 d .
C12 C 0.99200(15) 0.22222(16) 0.78401(15) 0.0248(3) Uani 1 1 d .
C13 C 0.73719(16) 0.04136(16) 0.77671(15) 0.0257(3) Uani 1 1 d .
H13A H 0.7628 -0.0039 0.8331 0.031 Uiso 1 1 calc R
H13B H 0.6514 -0.0326 0.7099 0.031 Uiso 1 1 calc R
C14 C 0.72015(17) -0.05549(18) 0.48823(16) 0.0311(3) Uani 1 1 d .
H14A H 0.7058 -0.0261 0.4159 0.037 Uiso 1 1 calc R
H14B H 0.6359 -0.0868 0.5153 0.037 Uiso 1 1 calc R
H14C H 0.7395 -0.1333 0.4663 0.037 Uiso 1 1 calc R
C15 C 0.99888(18) 0.15820(19) 0.45355(16) 0.0320(3) Uani 1 1 d .
H15A H 1.0186 0.0816 0.4260 0.038 Uiso 1 1 calc R
H15B H 1.0800 0.2483 0.4629 0.038 Uiso 1 1 calc R
H15C H 0.9176 0.1425 0.3921 0.038 Uiso 1 1 calc R
C16 C 1.20953(17) 0.37426(19) 0.72015(17) 0.0339(4) Uani 1 1 d .
H16A H 1.2362 0.4476 0.7986 0.041 Uiso 1 1 calc R
H16B H 1.2154 0.4150 0.6531 0.041 Uiso 1 1 calc R
H16C H 1.2729 0.3359 0.7255 0.041 Uiso 1 1 calc R
C17 C 1.05564(17) 0.28894(18) 0.92183(15) 0.0314(3) Uani 1 1 d .
H17A H 1.1023 0.2411 0.9526 0.038 Uiso 1 1 calc R
H17B H 0.9822 0.2804 0.9610 0.038 Uiso 1 1 calc R
H17C H 1.1240 0.3889 0.9418 0.038 Uiso 1 1 calc R
C18 C 0.51029(16) 0.09278(16) 0.84821(14) 0.0245(3) Uani 1 1 d .
C19 C 0.42419(16) -0.04959(16) 0.83800(14) 0.0249(3) Uani 1 1 d .
C20 C 0.28611(16) -0.09666(17) 0.83980(14) 0.0272(3) Uani 1 1 d .
H20 H 0.2287 -0.1931 0.8307 0.033 Uiso 1 1 calc R
C21 C 0.22939(16) -0.00881(17) 0.85424(14) 0.0271(3) Uani 1 1 d .
C22 C 0.31561(17) 0.13134(17) 0.86786(15) 0.0279(3) Uani 1 1 d .
H22 H 0.2791 0.1937 0.8781 0.033 Uiso 1 1 calc R
C23 C 0.45385(17) 0.18405(17) 0.86710(15) 0.0271(3) Uani 1 1 d .
C24 C 0.47369(16) -0.15564(16) 0.83376(15) 0.0281(3) Uani 1 1 d .
H24A H 0.4081 -0.2349 0.8548 0.034 Uiso 1 1 calc R
H24B H 0.5665 -0.1104 0.8933 0.034 Uiso 1 1 calc R
H24C H 0.4785 -0.1902 0.7503 0.034 Uiso 1 1 calc R
C25 C 0.08139(17) -0.06179(18) 0.86165(16) 0.0316(3) Uani 1 1 d .
H25A H 0.0274 -0.1647 0.8241 0.038 Uiso 1 1 calc R
H25B H 0.0379 -0.0195 0.8171 0.038 Uiso 1 1 calc R
H25C H 0.0832 -0.0355 0.9485 0.038 Uiso 1 1 calc R
C26 C 0.53960(19) 0.34120(18) 0.89303(19) 0.0349(4) Uani 1 1 d .
H26A H 0.5519 0.3597 0.8157 0.042 Uiso 1 1 calc R
H26B H 0.6312 0.3782 0.9518 0.042 Uiso 1 1 calc R
H26C H 0.4913 0.3876 0.9283 0.042 Uiso 1 1 calc R
C27 C 0.5193(2) 0.5091(2) 0.5681(2) 0.0436(5) Uani 1 1 d .
H27A H 0.5393 0.4338 0.5782 0.052 Uiso 1 1 calc R
H27B H 0.4374 0.4955 0.5976 0.052 Uiso 1 1 calc R
C28 C 0.6430(2) 0.6496(2) 0.6494(2) 0.0473(5) Uani 1 1 d .
H28A H 0.6232 0.7252 0.6398 0.057 Uiso 1 1 calc R
H28B H 0.7251 0.6634 0.6202 0.057 Uiso 1 1 calc R
C29 C 0.6799(2) 0.6653(2) 0.7860(2) 0.0455(5) Uani 1 1 d .
H29A H 0.5970 0.6439 0.8143 0.055 Uiso 1 1 calc R
H29B H 0.7538 0.7622 0.8336 0.055 Uiso 1 1 calc R
H29C H 0.7126 0.5998 0.7982 0.055 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 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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
C1 Ti C7 38.44(6) .
C1 Ti C2 38.34(6) .
C7 Ti C2 71.77(7) .
C1 Ti C3 71.96(7) .
C7 Ti C3 92.96(7) .
C2 Ti C3 37.69(6) .
C1 Ti C6 72.00(6) .
C7 Ti C6 37.78(7) .
C2 Ti C6 92.76(7) .
C3 Ti C6 91.65(8) .
C1 Ti C4 93.89(6) .
C7 Ti C4 92.74(8) .
C2 Ti C4 70.83(7) .
C3 Ti C4 37.09(7) .
C6 Ti C4 70.05(9) .
C1 Ti C5 93.87(6) .
C7 Ti C5 71.05(7) .
C2 Ti C5 92.39(6) .
C3 Ti C5 69.87(8) .
C6 Ti C5 37.21(9) .
C4 Ti C5 36.93(9) .
C1 Ti C8 81.94(5) .
C7 Ti C8 101.32(6) .
C2 Ti C8 89.03(6) .
C3 Ti C8 115.58(7) .
C6 Ti C8 134.14(7) .
C4 Ti C8 150.54(8) .
C5 Ti C8 171.29(8) .
C1 Ti C10 141.00(6) .
C7 Ti C10 150.80(7) .
C2 Ti C10 125.65(6) .
C3 Ti C10 114.98(7) .
C6 Ti C10 141.26(6) .
C4 Ti C10 114.46(7) .
C5 Ti C10 124.96(6) .
C8 Ti C10 60.07(5) .
C1 Ti C9 106.94(6) .
C7 Ti C9 136.32(6) .
C2 Ti C9 92.70(6) .
C3 Ti C9 98.66(7) .
C6 Ti C9 168.78(7) .
C4 Ti C9 121.07(8) .
C5 Ti C9 152.09(7) .
C8 Ti C9 36.22(5) .
C10 Ti C9 35.82(6) .
C1 Ti C11 130.77(6) .
C7 Ti C11 116.45(7) .
C2 Ti C11 148.60(6) .
C3 Ti C11 150.56(7) .
C6 Ti C11 112.01(7) .
C4 Ti C11 134.67(6) .
C5 Ti C11 119.01(6) .
C8 Ti C11 59.98(5) .
C10 Ti C11 35.86(6) .
C9 Ti C11 59.78(5) .
C1 Ti C12 95.43(6) .
C7 Ti C12 92.01(7) .
C2 Ti C12 119.25(6) .
C3 Ti C12 151.43(6) .
C6 Ti C12 109.10(7) .
C4 Ti C12 169.83(6) .
C5 Ti C12 137.89(8) .
C8 Ti C12 35.97(5) .
C10 Ti C12 59.47(6) .
C9 Ti C12 59.70(5) .
C11 Ti C12 35.56(5) .
C1 P C18 104.23(7) .
C1 P C13 97.17(7) .
C18 P C13 108.20(7) .
C7 C1 C2 127.52(15) .
C7 C1 P 112.26(13) .
C2 C1 P 117.98(12) .
C7 C1 Ti 71.63(9) .
C2 C1 Ti 72.05(9) .
P C1 Ti 118.55(7) .
C3 C2 C1 128.57(16) .
C3 C2 Ti 72.02(10) .
C1 C2 Ti 69.61(9) .
C4 C3 C2 129.4(2) .
C4 C3 Ti 72.33(11) .
C2 C3 Ti 70.29(10) .
C3 C4 C5 128.30(18) .
C3 C4 Ti 70.57(10) .
C5 C4 Ti 71.61(11) .
C4 C5 C6 128.43(16) .
C4 C5 Ti 71.46(10) .
C6 C5 Ti 70.64(10) .
C5 C6 C7 128.87(19) .
C5 C6 Ti 72.15(11) .
C7 C6 Ti 69.67(9) .
C6 C7 C1 128.82(18) .
C6 C7 Ti 72.55(10) .
C1 C7 Ti 69.93(9) .
C12 C8 C9 107.55(13) .
C12 C8 C13 126.98(14) .
C9 C8 C13 125.29(14) .
C12 C8 Ti 73.30(9) .
C9 C8 Ti 72.11(8) .
C13 C8 Ti 116.37(9) .
C10 C9 C8 107.96(14) .
C10 C9 C14 124.46(14) .
C8 C9 C14 127.52(14) .
C10 C9 Ti 72.08(9) .
C8 C9 Ti 71.67(8) .
C14 C9 Ti 123.92(10) .
C9 C10 C11 108.49(14) .
C9 C10 C15 125.02(15) .
C11 C10 C15 126.48(15) .
C9 C10 Ti 72.09(8) .
C11 C10 Ti 72.84(9) .
C15 C10 Ti 121.48(10) .
C12 C11 C10 107.74(14) .
C12 C11 C16 126.15(15) .
C10 C11 C16 126.10(15) .
C12 C11 Ti 72.52(8) .
C10 C11 Ti 71.30(8) .
C16 C11 Ti 122.86(11) .
C11 C12 C8 108.22(14) .
C11 C12 C17 125.61(14) .
C8 C12 C17 126.04(14) .
C11 C12 Ti 71.91(9) .
C8 C12 Ti 70.73(8) .
C17 C12 Ti 126.41(11) .
C8 C13 P 111.99(10) .
C19 C18 C23 117.73(14) .
C19 C18 P 125.18(12) .
C23 C18 P 116.23(11) .
C20 C19 C18 119.43(14) .
C20 C19 C24 116.13(14) .
C18 C19 C24 124.31(14) .
C21 C20 C19 122.89(14) .
C22 C21 C20 117.31(14) .
C22 C21 C25 121.13(15) .
C20 C21 C25 121.49(14) .
C21 C22 C23 122.28(14) .
C22 C23 C18 120.26(14) .
C22 C23 C26 116.81(14) .
C18 C23 C26 122.88(14) .
C27 C27 C28 115.3(2) 2_666
C27 C28 C29 114.37(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti C1 2.1619(15) .
Ti C7 2.1844(17) .
Ti C2 2.1943(16) .
Ti C3 2.2171(18) .
Ti C6 2.2223(18) .
Ti C4 2.2400(18) .
Ti C5 2.2420(17) .
Ti C8 2.3002(15) .
Ti C10 2.3058(15) .
Ti C9 2.3059(15) .
Ti C11 2.3259(15) .
Ti C12 2.3339(15) .
P C1 1.8450(16) .
P C18 1.8556(15) .
P C13 1.8985(15) .
C1 C7 1.431(2) .
C1 C2 1.431(2) .
C2 C3 1.425(2) .
C3 C4 1.418(3) .
C4 C5 1.420(3) .
C5 C6 1.424(3) .
C6 C7 1.427(2) .
C8 C12 1.431(2) .
C8 C9 1.432(2) .
C8 C13 1.515(2) .
C9 C10 1.418(2) .
C9 C14 1.504(2) .
C10 C11 1.426(2) .
C10 C15 1.502(2) .
C11 C12 1.423(2) .
C11 C16 1.506(2) .
C12 C17 1.502(2) .
C18 C19 1.415(2) .
C18 C23 1.420(2) .
C19 C20 1.399(2) .
C19 C24 1.514(2) .
C20 C21 1.386(2) .
C21 C22 1.385(2) .
C21 C25 1.516(2) .
C22 C23 1.392(2) .
C23 C26 1.512(2) .
C27 C27 1.510(4) 2_666
C27 C28 1.509(3) .
C28 C29 1.521(3) .
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
C18 P C1 C7 138.28(11) .
C13 P C1 C7 -110.83(11) .
C18 P C1 C2 -57.42(13) .
C13 P C1 C2 53.47(12) .
C18 P C1 Ti -141.21(8) .
C13 P C1 Ti -30.32(10) .
C2 Ti C1 C7 -141.46(14) .
C3 Ti C1 C7 -119.86(12) .
C6 Ti C1 C7 -21.95(11) .
C4 Ti C1 C7 -89.51(12) .
C5 Ti C1 C7 -52.49(12) .
C8 Ti C1 C7 119.83(11) .
C10 Ti C1 C7 132.47(11) .
C9 Ti C1 C7 146.34(10) .
C11 Ti C1 C7 81.94(12) .
C12 Ti C1 C7 86.39(10) .
C7 Ti C1 C2 141.46(14) .
C3 Ti C1 C2 21.60(10) .
C6 Ti C1 C2 119.51(11) .
C4 Ti C1 C2 51.95(11) .
C5 Ti C1 C2 88.97(11) .
C8 Ti C1 C2 -98.72(9) .
C10 Ti C1 C2 -86.07(12) .
C9 Ti C1 C2 -72.20(10) .
C11 Ti C1 C2 -136.60(9) .
C12 Ti C1 C2 -132.15(9) .
C7 Ti C1 P -105.89(14) .
C2 Ti C1 P 112.65(13) .
C3 Ti C1 P 134.25(11) .
C6 Ti C1 P -127.84(11) .
C4 Ti C1 P 164.60(10) .
C5 Ti C1 P -158.38(10) .
C8 Ti C1 P 13.94(9) .
C10 Ti C1 P 26.58(15) .
C9 Ti C1 P 40.45(10) .
C11 Ti C1 P -23.95(13) .
C12 Ti C1 P -19.50(10) .
C7 C1 C2 C3 4.1(3) .
P C1 C2 C3 -157.52(14) .
Ti C1 C2 C3 -44.14(16) .
C7 C1 C2 Ti 48.21(14) .
P C1 C2 Ti -113.38(10) .
C1 Ti C2 C3 145.08(15) .
C7 Ti C2 C3 121.01(12) .
C6 Ti C2 C3 89.12(12) .
C4 Ti C2 C3 21.36(12) .
C5 Ti C2 C3 51.87(13) .
C8 Ti C2 C3 -136.73(12) .
C10 Ti C2 C3 -85.51(12) .
C9 Ti C2 C3 -100.68(12) .
C11 Ti C2 C3 -127.85(13) .
C12 Ti C2 C3 -157.15(11) .
C7 Ti C2 C1 -24.07(9) .
C3 Ti C2 C1 -145.08(15) .
C6 Ti C2 C1 -55.96(10) .
C4 Ti C2 C1 -123.72(11) .
C5 Ti C2 C1 -93.21(10) .
C8 Ti C2 C1 78.19(9) .
C10 Ti C2 C1 129.41(9) .
C9 Ti C2 C1 114.24(9) .
C11 Ti C2 C1 87.07(14) .
C12 Ti C2 C1 57.77(11) .
C1 C2 C3 C4 -1.3(3) .
Ti C2 C3 C4 -44.68(17) .
C1 C2 C3 Ti 43.33(15) .
C1 Ti C3 C4 123.29(13) .
C7 Ti C3 C4 90.62(12) .
C2 Ti C3 C4 145.22(18) .
C6 Ti C3 C4 52.84(13) .
C5 Ti C3 C4 22.05(12) .
C8 Ti C3 C4 -165.33(11) .
C10 Ti C3 C4 -98.12(13) .
C9 Ti C3 C4 -131.62(12) .
C11 Ti C3 C4 -91.61(17) .
C12 Ti C3 C4 -169.67(13) .
C1 Ti C3 C2 -21.93(10) .
C7 Ti C3 C2 -54.60(12) .
C6 Ti C3 C2 -92.39(11) .
C4 Ti C3 C2 -145.22(18) .
C5 Ti C3 C2 -123.17(13) .
C8 Ti C3 C2 49.45(13) .
C10 Ti C3 C2 116.66(11) .
C9 Ti C3 C2 83.16(11) .
C11 Ti C3 C2 123.17(13) .
C12 Ti C3 C2 45.11(19) .
C2 C3 C4 C5 -1.2(3) .
Ti C3 C4 C5 -45.19(18) .
C2 C3 C4 Ti 44.00(17) .
C1 Ti C4 C3 -52.81(13) .
C7 Ti C4 C3 -91.29(12) .
C2 Ti C4 C3 -21.67(11) .
C6 Ti C4 C3 -122.06(13) .
C5 Ti C4 C3 -144.08(18) .
C8 Ti C4 C3 27.7(2) .
C10 Ti C4 C3 99.65(12) .
C9 Ti C4 C3 59.64(13) .
C11 Ti C4 C3 136.30(11) .
C12 Ti C4 C3 150.9(4) .
C1 Ti C4 C5 91.27(11) .
C7 Ti C4 C5 52.79(11) .
C2 Ti C4 C5 122.41(12) .
C3 Ti C4 C5 144.08(18) .
C6 Ti C4 C5 22.02(10) .
C8 Ti C4 C5 171.75(11) .
C10 Ti C4 C5 -116.27(11) .
C9 Ti C4 C5 -156.28(10) .
C11 Ti C4 C5 -79.62(14) .
C12 Ti C4 C5 -65.0(5) .
C3 C4 C5 C6 0.3(3) .
Ti C4 C5 C6 -44.56(18) .
C3 C4 C5 Ti 44.83(17) .
C1 Ti C5 C4 -91.32(11) .
C7 Ti C5 C4 -122.75(12) .
C2 Ti C5 C4 -52.95(11) .
C3 Ti C5 C4 -22.14(11) .
C6 Ti C5 C4 -144.36(16) .
C8 Ti C5 C4 -152.2(4) .
C10 Ti C5 C4 84.87(12) .
C9 Ti C5 C4 47.41(18) .
C11 Ti C5 C4 126.88(10) .
C12 Ti C5 C4 166.19(10) .
C1 Ti C5 C6 53.04(11) .
C7 Ti C5 C6 21.62(11) .
C2 Ti C5 C6 91.41(11) .
C3 Ti C5 C6 122.23(12) .
C4 Ti C5 C6 144.36(16) .
C8 Ti C5 C6 -7.9(4) .
C10 Ti C5 C6 -130.76(11) .
C9 Ti C5 C6 -168.23(12) .
C11 Ti C5 C6 -88.76(11) .
C12 Ti C5 C6 -49.44(14) .
C4 C5 C6 C7 1.6(3) .
Ti C5 C6 C7 -43.25(17) .
C4 C5 C6 Ti 44.84(18) .
C1 Ti C6 C5 -123.04(12) .
C7 Ti C6 C5 -145.33(18) .
C2 Ti C6 C5 -90.32(11) .
C3 Ti C6 C5 -52.62(11) .
C4 Ti C6 C5 -21.87(11) .
C8 Ti C6 C5 178.34(10) .
C10 Ti C6 C5 82.69(15) .
C9 Ti C6 C5 150.6(3) .
C11 Ti C6 C5 109.43(11) .
C12 Ti C6 C5 147.38(11) .
C1 Ti C6 C7 22.29(11) .
C2 Ti C6 C7 55.01(12) .
C3 Ti C6 C7 92.71(12) .
C4 Ti C6 C7 123.46(13) .
C5 Ti C6 C7 145.33(18) .
C8 Ti C6 C7 -36.33(15) .
C10 Ti C6 C7 -131.98(12) .
C9 Ti C6 C7 -64.1(3) .
C11 Ti C6 C7 -105.24(12) .
C12 Ti C6 C7 -67.29(12) .
C5 C6 C7 C1 -0.3(3) .
Ti C6 C7 C1 -44.40(16) .
C5 C6 C7 Ti 44.06(18) .
C2 C1 C7 C6 -3.1(3) .
P C1 C7 C6 159.38(15) .
Ti C1 C7 C6 45.28(16) .
C2 C1 C7 Ti -48.37(14) .
P C1 C7 Ti 114.10(9) .
C1 Ti C7 C6 -144.53(17) .
C2 Ti C7 C6 -120.51(13) .
C3 Ti C7 C6 -88.86(13) .
C4 Ti C7 C6 -51.72(13) .
C5 Ti C7 C6 -21.33(12) .
C8 Ti C7 C6 154.31(12) .
C10 Ti C7 C6 107.53(15) .
C9 Ti C7 C6 165.33(11) .
C11 Ti C7 C6 92.36(13) .
C12 Ti C7 C6 119.28(12) .
C2 Ti C7 C1 24.01(9) .
C3 Ti C7 C1 55.66(10) .
C6 Ti C7 C1 144.53(17) .
C4 Ti C7 C1 92.80(11) .
C5 Ti C7 C1 123.20(12) .
C8 Ti C7 C1 -61.17(10) .
C10 Ti C7 C1 -107.94(14) .
C9 Ti C7 C1 -50.15(14) .
C11 Ti C7 C1 -123.11(10) .
C12 Ti C7 C1 -96.20(10) .
C1 Ti C8 C12 -110.96(10) .
C7 Ti C8 C12 -77.59(10) .
C2 Ti C8 C12 -148.78(10) .
C3 Ti C8 C12 -176.47(9) .
C6 Ti C8 C12 -55.87(12) .
C4 Ti C8 C12 165.44(12) .
C5 Ti C8 C12 -49.2(4) .
C10 Ti C8 C12 78.19(9) .
C9 Ti C8 C12 115.32(13) .
C11 Ti C8 C12 36.55(9) .
C1 Ti C8 C9 133.72(10) .
C7 Ti C8 C9 167.09(9) .
C2 Ti C8 C9 95.90(10) .
C3 Ti C8 C9 68.21(11) .
C6 Ti C8 C9 -171.19(9) .
C4 Ti C8 C9 50.12(16) .
C5 Ti C8 C9 -164.6(4) .
C10 Ti C8 C9 -37.13(9) .
C11 Ti C8 C9 -78.77(9) .
C12 Ti C8 C9 -115.32(13) .
C1 Ti C8 C13 12.56(12) .
C7 Ti C8 C13 45.93(12) .
C2 Ti C8 C13 -25.26(12) .
C3 Ti C8 C13 -52.95(13) .
C6 Ti C8 C13 67.65(14) .
C4 Ti C8 C13 -71.04(17) .
C5 Ti C8 C13 74.3(4) .
C10 Ti C8 C13 -158.29(13) .
C9 Ti C8 C13 -121.16(15) .
C11 Ti C8 C13 160.07(13) .
C12 Ti C8 C13 123.52(16) .
C12 C8 C9 C10 -1.86(16) .
C13 C8 C9 C10 173.46(13) .
Ti C8 C9 C10 63.38(10) .
C12 C8 C9 C14 175.63(14) .
C13 C8 C9 C14 -9.1(2) .
Ti C8 C9 C14 -119.14(15) .
C12 C8 C9 Ti -65.24(10) .
C13 C8 C9 Ti 110.08(14) .
C1 Ti C9 C10 -165.07(9) .
C7 Ti C9 C10 -135.14(11) .
C2 Ti C9 C10 158.69(10) .
C3 Ti C9 C10 121.26(10) .
C6 Ti C9 C10 -82.2(3) .
C4 Ti C9 C10 89.50(11) .
C5 Ti C9 C10 58.41(17) .
C8 Ti C9 C10 -116.65(13) .
C11 Ti C9 C10 -37.29(9) .
C12 Ti C9 C10 -78.70(10) .
C1 Ti C9 C8 -48.42(10) .
C7 Ti C9 C8 -18.49(13) .
C2 Ti C9 C8 -84.67(9) .
C3 Ti C9 C8 -122.09(9) .
C6 Ti C9 C8 34.4(3) .
C4 Ti C9 C8 -153.85(9) .
C5 Ti C9 C8 175.05(13) .
C10 Ti C9 C8 116.65(13) .
C11 Ti C9 C8 79.36(9) .
C12 Ti C9 C8 37.95(8) .
C1 Ti C9 C14 74.98(14) .
C7 Ti C9 C14 104.91(14) .
C2 Ti C9 C14 38.73(13) .
C3 Ti C9 C14 1.31(14) .
C6 Ti C9 C14 157.8(3) .
C4 Ti C9 C14 -30.46(15) .
C5 Ti C9 C14 -61.5(2) .
C8 Ti C9 C14 123.40(17) .
C10 Ti C9 C14 -119.95(17) .
C11 Ti C9 C14 -157.24(15) .
C12 Ti C9 C14 161.35(15) .
C8 C9 C10 C11 1.10(17) .
C14 C9 C10 C11 -176.48(14) .
Ti C9 C10 C11 64.21(10) .
C8 C9 C10 C15 -179.45(14) .
C14 C9 C10 C15 3.0(2) .
Ti C9 C10 C15 -116.34(15) .
C8 C9 C10 Ti -63.11(10) .
C14 C9 C10 Ti 119.31(15) .
C1 Ti C10 C9 23.07(14) .
C7 Ti C10 C9 93.09(15) .
C2 Ti C10 C9 -26.54(12) .
C3 Ti C10 C9 -68.79(11) .
C6 Ti C10 C9 162.06(12) .
C4 Ti C10 C9 -109.78(11) .
C5 Ti C10 C9 -150.89(11) .
C8 Ti C10 C9 37.55(9) .
C11 Ti C10 C9 116.66(13) .
C12 Ti C10 C9 79.42(10) .
C1 Ti C10 C11 -93.59(12) .
C7 Ti C10 C11 -23.57(17) .
C2 Ti C10 C11 -143.20(9) .
C3 Ti C10 C11 174.55(9) .
C6 Ti C10 C11 45.40(15) .
C4 Ti C10 C11 133.56(10) .
C5 Ti C10 C11 92.45(12) .
C8 Ti C10 C11 -79.11(10) .
C9 Ti C10 C11 -116.66(13) .
C12 Ti C10 C11 -37.24(9) .
C1 Ti C10 C15 143.69(13) .
C7 Ti C10 C15 -146.29(13) .
C2 Ti C10 C15 94.08(14) .
C3 Ti C10 C15 51.83(15) .
C6 Ti C10 C15 -77.32(18) .
C4 Ti C10 C15 10.84(16) .
C5 Ti C10 C15 -30.27(17) .
C8 Ti C10 C15 158.17(15) .
C9 Ti C10 C15 120.62(17) .
C11 Ti C10 C15 -122.72(17) .
C12 Ti C10 C15 -159.96(15) .
C9 C10 C11 C12 0.09(17) .
C15 C10 C11 C12 -179.35(14) .
Ti C10 C11 C12 63.82(10) .
C9 C10 C11 C16 178.75(15) .
C15 C10 C11 C16 -0.7(3) .
Ti C10 C11 C16 -117.52(16) .
C9 C10 C11 Ti -63.73(10) .
C15 C10 C11 Ti 116.83(15) .
C1 Ti C11 C12 7.64(12) .
C7 Ti C11 C12 51.07(11) .
C2 Ti C11 C12 -47.25(16) .
C3 Ti C11 C12 -126.44(13) .
C6 Ti C11 C12 92.38(10) .
C4 Ti C11 C12 175.60(11) .
C5 Ti C11 C12 133.08(11) .
C8 Ti C11 C12 -36.97(9) .
C10 Ti C11 C12 -116.35(13) .
C9 Ti C11 C12 -79.10(10) .
C1 Ti C11 C10 123.98(10) .
C7 Ti C11 C10 167.41(9) .
C2 Ti C11 C10 69.10(15) .
C3 Ti C11 C10 -10.10(17) .
C6 Ti C11 C10 -151.27(10) .
C4 Ti C11 C10 -68.06(14) .
C5 Ti C11 C10 -110.57(11) .
C8 Ti C11 C10 79.37(10) .
C9 Ti C11 C10 37.25(9) .
C12 Ti C11 C10 116.35(13) .
C1 Ti C11 C16 -114.56(14) .
C7 Ti C11 C16 -71.13(15) .
C2 Ti C11 C16 -169.44(13) .
C3 Ti C11 C16 111.36(16) .
C6 Ti C11 C16 -29.82(15) .
C4 Ti C11 C16 53.40(18) .
C5 Ti C11 C16 10.88(16) .
C8 Ti C11 C16 -159.17(15) .
C10 Ti C11 C16 121.45(17) .
C9 Ti C11 C16 158.71(15) .
C12 Ti C11 C16 -122.20(17) .
C10 C11 C12 C8 -1.25(17) .
C16 C11 C12 C8 -179.91(15) .
Ti C11 C12 C8 61.77(10) .
C10 C11 C12 C17 174.69(14) .
C16 C11 C12 C17 -4.0(3) .
Ti C11 C12 C17 -122.28(15) .
C10 C11 C12 Ti -63.02(10) .
C16 C11 C12 Ti 118.32(16) .
C9 C8 C12 C11 1.92(16) .
C13 C8 C12 C11 -173.29(14) .
Ti C8 C12 C11 -62.53(10) .
C9 C8 C12 C17 -174.00(14) .
C13 C8 C12 C17 10.8(2) .
Ti C8 C12 C17 121.55(15) .
C9 C8 C12 Ti 64.45(10) .
C13 C8 C12 Ti -110.77(14) .
C1 Ti C12 C11 -174.20(9) .
C7 Ti C12 C11 -135.82(10) .
C2 Ti C12 C11 153.99(9) .
C3 Ti C12 C11 124.23(14) .
C6 Ti C12 C11 -101.39(10) .
C4 Ti C12 C11 -18.0(5) .
C5 Ti C12 C11 -72.30(13) .
C8 Ti C12 C11 117.56(13) .
C10 Ti C12 C11 37.55(9) .
C9 Ti C12 C11 79.34(10) .
C1 Ti C12 C8 68.25(9) .
C7 Ti C12 C8 106.62(9) .
C2 Ti C12 C8 36.44(11) .
C3 Ti C12 C8 6.67(18) .
C6 Ti C12 C8 141.05(9) .
C4 Ti C12 C8 -135.6(4) .
C5 Ti C12 C8 170.15(10) .
C10 Ti C12 C8 -80.00(10) .
C9 Ti C12 C8 -38.22(9) .
C11 Ti C12 C8 -117.56(13) .
C1 Ti C12 C17 -52.85(14) .
C7 Ti C12 C17 -14.48(14) .
C2 Ti C12 C17 -84.66(14) .
C3 Ti C12 C17 -114.43(17) .
C6 Ti C12 C17 19.95(14) .
C4 Ti C12 C17 103.3(4) .
C5 Ti C12 C17 49.05(17) .
C8 Ti C12 C17 -121.10(17) .
C10 Ti C12 C17 158.90(15) .
C9 Ti C12 C17 -159.32(15) .
C11 Ti C12 C17 121.34(17) .
C12 C8 C13 P 54.22(18) .
C9 C8 C13 P -120.19(14) .
Ti C8 C13 P -34.17(14) .
C1 P C13 C8 38.55(12) .
C18 P C13 C8 146.14(11) .
C1 P C18 C19 136.18(13) .
C13 P C18 C19 33.53(15) .
C1 P C18 C23 -54.76(13) .
C13 P C18 C23 -157.40(12) .
C23 C18 C19 C20 3.6(2) .
P C18 C19 C20 172.46(12) .
C23 C18 C19 C24 -172.05(14) .
P C18 C19 C24 -3.1(2) .
C18 C19 C20 C21 -1.6(2) .
C24 C19 C20 C21 174.35(15) .
C19 C20 C21 C22 -0.3(2) .
C19 C20 C21 C25 -177.16(15) .
C20 C21 C22 C23 0.1(2) .
C25 C21 C22 C23 177.01(15) .
C21 C22 C23 C18 1.9(2) .
C21 C22 C23 C26 -175.27(16) .
C19 C18 C23 C22 -3.7(2) .
P C18 C23 C22 -173.65(12) .
C19 C18 C23 C26 173.30(15) .
P C18 C23 C26 3.4(2) .
C27 C27 C28 C29 -179.9(2) 2_666
