#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327254.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_4327254
loop_
_publ_author_name
'Tamara E. Hanna'
'Emil Lobkovsky'
'Paul J. Chirik'
_publ_contact_author_address
;Department of Chemistry
Northwestern University
Evanston, IL 60208-3113
;
_publ_contact_author_email       krp@northwestern.edu
_publ_contact_author_name        'Kenneth R. Poeppelmeier'
_publ_section_title
;
 Dihydrogen and Silane Addition to Base-Free, Monomeric
 Bis(cyclopentadienyl)titanium Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2359
_journal_page_last               2361
_journal_paper_doi               10.1021/ic070205+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H46 O Si2 Ti'
_chemical_formula_weight         574.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.178(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1305(13)
_cell_length_b                   8.6746(9)
_cell_length_c                   21.761(2)
_cell_measurement_reflns_used    4065
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.54
_cell_volume                     3135.2(5)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27277
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.8648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.9595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3697
_reflns_number_total             5308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702052Bsi20070204_032138.cif
_cod_data_source_block           th27
_cod_database_code               4327254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Ti1 Ti 0.2500 0.36419(7) 0.7500 0.02562(16) Uani 1 2 d S
Ti2 Ti 0.7500 0.13002(7) 0.7500 0.02450(16) Uani 1 2 d S
Si1 Si 0.36998(4) 0.47564(8) 0.63850(3) 0.03109(18) Uani 1 1 d .
Si2 Si 0.66290(4) 0.01284(8) 0.58493(3) 0.03470(19) Uani 1 1 d .
O1 O 0.2500 0.5567(2) 0.7500 0.0310(5) Uani 1 2 d S
O2 O 0.7500 -0.0631(2) 0.7500 0.0302(5) Uani 1 2 d S
C1 C 0.36537(13) 0.3565(3) 0.70910(10) 0.0268(5) Uani 1 1 d .
C2 C 0.34078(14) 0.1969(3) 0.70623(11) 0.0277(5) Uani 1 1 d .
C3 C 0.35177(13) 0.1407(3) 0.76801(11) 0.0292(6) Uani 1 1 d .
C4 C 0.37950(13) 0.2639(3) 0.81060(11) 0.0280(6) Uani 1 1 d .
C5 C 0.39219(13) 0.3937(3) 0.77505(11) 0.0280(5) Uani 1 1 d .
C6 C 0.31798(16) 0.1028(3) 0.64625(12) 0.0385(6) Uani 1 1 d .
H6A H 0.3668 0.0731 0.6333 0.058 Uiso 1 1 calc R
H6B H 0.2832 0.1643 0.6126 0.058 Uiso 1 1 calc R
H6C H 0.2891 0.0100 0.6538 0.058 Uiso 1 1 calc R
C7 C 0.34941(16) -0.0252(3) 0.78783(13) 0.0414(7) Uani 1 1 d .
H7A H 0.3171 -0.0853 0.7525 0.062 Uiso 1 1 calc R
H7B H 0.3252 -0.0319 0.8242 0.062 Uiso 1 1 calc R
H7C H 0.4043 -0.0665 0.7997 0.062 Uiso 1 1 calc R
C8 C 0.40340(15) 0.2491(3) 0.88149(11) 0.0384(6) Uani 1 1 d .
H8A H 0.4594 0.2139 0.8949 0.058 Uiso 1 1 calc R
H8B H 0.3682 0.1743 0.8951 0.058 Uiso 1 1 calc R
H8C H 0.3983 0.3495 0.9008 0.058 Uiso 1 1 calc R
C9 C 0.42877(14) 0.5431(3) 0.80286(11) 0.0342(6) Uani 1 1 d .
H9A H 0.4440 0.5350 0.8492 0.051 Uiso 1 1 calc R
H9B H 0.3895 0.6264 0.7902 0.051 Uiso 1 1 calc R
H9C H 0.4767 0.5653 0.7874 0.051 Uiso 1 1 calc R
C10 C 0.40931(16) 0.6730(3) 0.66013(13) 0.0459(7) Uani 1 1 d .
H10A H 0.4103 0.7305 0.6216 0.069 Uiso 1 1 calc R
H10B H 0.4640 0.6664 0.6874 0.069 Uiso 1 1 calc R
H10C H 0.3744 0.7262 0.6829 0.069 Uiso 1 1 calc R
C11 C 0.43894(16) 0.3806(3) 0.59515(13) 0.0490(7) Uani 1 1 d .
H11A H 0.4466 0.4486 0.5611 0.074 Uiso 1 1 calc R
H11B H 0.4152 0.2830 0.5769 0.074 Uiso 1 1 calc R
H11C H 0.4911 0.3606 0.6247 0.074 Uiso 1 1 calc R
C12 C 0.26803(15) 0.5038(3) 0.58344(11) 0.0326(6) Uani 1 1 d .
C13 C 0.21436(16) 0.6107(3) 0.59845(12) 0.0413(7) Uani 1 1 d .
H13A H 0.2287 0.6628 0.6380 0.050 Uiso 1 1 calc R
C14 C 0.14098(17) 0.6424(4) 0.55707(15) 0.0544(8) Uani 1 1 d .
H14A H 0.1058 0.7159 0.5683 0.065 Uiso 1 1 calc R
C15 C 0.11880(19) 0.5679(4) 0.49977(15) 0.0614(9) Uani 1 1 d .
H15A H 0.0683 0.5897 0.4714 0.074 Uiso 1 1 calc R
C16 C 0.16945(19) 0.4624(4) 0.48368(13) 0.0578(9) Uani 1 1 d .
H16A H 0.1542 0.4105 0.4441 0.069 Uiso 1 1 calc R
C17 C 0.24322(17) 0.4306(3) 0.52504(12) 0.0461(7) Uani 1 1 d .
H17A H 0.2778 0.3568 0.5131 0.055 Uiso 1 1 calc R
C18 C 0.65161(13) 0.1361(3) 0.65276(11) 0.0290(6) Uani 1 1 d .
C19 C 0.67674(14) 0.2947(3) 0.66211(11) 0.0309(6) Uani 1 1 d .
C20 C 0.65259(14) 0.3536(3) 0.71469(11) 0.0315(6) Uani 1 1 d .
C21 C 0.61569(13) 0.2317(3) 0.74092(11) 0.0311(6) Uani 1 1 d .
C22 C 0.61063(13) 0.1021(3) 0.70070(11) 0.0295(6) Uani 1 1 d .
C23 C 0.71194(16) 0.3868(3) 0.61671(12) 0.0425(7) Uani 1 1 d .
H23A H 0.6687 0.4196 0.5807 0.064 Uiso 1 1 calc R
H23B H 0.7505 0.3230 0.6015 0.064 Uiso 1 1 calc R
H23C H 0.7395 0.4778 0.6385 0.064 Uiso 1 1 calc R
C24 C 0.65125(16) 0.5192(3) 0.73409(13) 0.0439(7) Uani 1 1 d .
H24A H 0.5965 0.5600 0.7193 0.066 Uiso 1 1 calc R
H24B H 0.6880 0.5789 0.7153 0.066 Uiso 1 1 calc R
H24C H 0.6683 0.5269 0.7804 0.066 Uiso 1 1 calc R
C25 C 0.58054(15) 0.2442(3) 0.79762(13) 0.0437(7) Uani 1 1 d .
H25A H 0.5979 0.3413 0.8199 0.066 Uiso 1 1 calc R
H25B H 0.5992 0.1575 0.8263 0.066 Uiso 1 1 calc R
H25C H 0.5216 0.2422 0.7837 0.066 Uiso 1 1 calc R
C26 C 0.56719(15) -0.0439(3) 0.70881(12) 0.0384(6) Uani 1 1 d .
H26A H 0.5431 -0.0332 0.7451 0.058 Uiso 1 1 calc R
H26B H 0.6053 -0.1300 0.7163 0.058 Uiso 1 1 calc R
H26C H 0.5247 -0.0637 0.6704 0.058 Uiso 1 1 calc R
C27 C 0.61923(17) -0.1826(3) 0.58683(13) 0.0464(7) Uani 1 1 d .
H27A H 0.6475 -0.2360 0.6256 0.070 Uiso 1 1 calc R
H27B H 0.6251 -0.2414 0.5498 0.070 Uiso 1 1 calc R
H27C H 0.5620 -0.1736 0.5861 0.070 Uiso 1 1 calc R
C28 C 0.60973(19) 0.1094(4) 0.50941(12) 0.0563(8) Uani 1 1 d .
H28A H 0.6086 0.0400 0.4737 0.084 Uiso 1 1 calc R
H28B H 0.6383 0.2044 0.5039 0.084 Uiso 1 1 calc R
H28C H 0.5545 0.1344 0.5111 0.084 Uiso 1 1 calc R
C29 C 0.77132(16) -0.0199(3) 0.58348(12) 0.0372(6) Uani 1 1 d .
C30 C 0.81989(16) -0.1182(3) 0.62782(13) 0.0433(7) Uani 1 1 d .
H30A H 0.7988 -0.1620 0.6604 0.052 Uiso 1 1 calc R
C31 C 0.89843(18) -0.1532(4) 0.62533(15) 0.0558(8) Uani 1 1 d .
H31A H 0.9303 -0.2200 0.6561 0.067 Uiso 1 1 calc R
C32 C 0.9296(2) -0.0915(4) 0.57852(17) 0.0624(9) Uani 1 1 d .
H32A H 0.9831 -0.1159 0.5766 0.075 Uiso 1 1 calc R
C33 C 0.8840(2) 0.0048(4) 0.53468(16) 0.0642(9) Uani 1 1 d .
H33A H 0.9059 0.0478 0.5024 0.077 Uiso 1 1 calc R
C34 C 0.80553(19) 0.0407(3) 0.53668(14) 0.0527(8) Uani 1 1 d .
H34A H 0.7746 0.1078 0.5056 0.063 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
O1 Ti1 C1 91.63(6) . 2_556
O1 Ti1 C1 91.63(6) . .
C1 Ti1 C1 176.74(11) 2_556 .
O1 Ti1 C5 83.81(6) . .
C1 Ti1 C5 145.39(8) 2_556 .
C1 Ti1 C5 35.22(8) . .
O1 Ti1 C5 83.81(6) . 2_556
C1 Ti1 C5 35.22(8) 2_556 2_556
C1 Ti1 C5 145.39(8) . 2_556
C5 Ti1 C5 167.62(11) . 2_556
O1 Ti1 C4 110.84(6) . .
C1 Ti1 C4 121.29(8) 2_556 .
C1 Ti1 C4 57.34(8) . .
C5 Ti1 C4 34.04(8) . .
C5 Ti1 C4 154.87(8) 2_556 .
O1 Ti1 C4 110.84(6) . 2_556
C1 Ti1 C4 57.34(8) 2_556 2_556
C1 Ti1 C4 121.29(8) . 2_556
C5 Ti1 C4 154.87(8) . 2_556
C5 Ti1 C4 34.04(8) 2_556 2_556
C4 Ti1 C4 138.32(11) . 2_556
O1 Ti1 C2 125.80(6) . 2_556
C1 Ti1 C2 34.59(8) 2_556 2_556
C1 Ti1 C2 142.18(8) . 2_556
C5 Ti1 C2 132.74(8) . 2_556
C5 Ti1 C2 56.46(8) 2_556 2_556
C4 Ti1 C2 98.96(8) . 2_556
C4 Ti1 C2 55.11(7) 2_556 2_556
O1 Ti1 C2 125.80(6) . .
C1 Ti1 C2 142.18(8) 2_556 .
C1 Ti1 C2 34.59(8) . .
C5 Ti1 C2 56.46(8) . .
C5 Ti1 C2 132.74(8) 2_556 .
C4 Ti1 C2 55.11(7) . .
C4 Ti1 C2 98.96(8) 2_556 .
C2 Ti1 C2 108.41(11) 2_556 .
O1 Ti1 C3 138.91(5) . 2_556
C1 Ti1 C3 55.73(8) 2_556 2_556
C1 Ti1 C3 121.35(8) . 2_556
C5 Ti1 C3 137.28(8) . 2_556
C5 Ti1 C3 55.10(8) 2_556 2_556
C4 Ti1 C3 107.77(8) . 2_556
C4 Ti1 C3 32.71(7) 2_556 2_556
C2 Ti1 C3 32.07(7) 2_556 2_556
C2 Ti1 C3 88.03(8) . 2_556
O1 Ti1 C3 138.91(5) . .
C1 Ti1 C3 121.35(8) 2_556 .
C1 Ti1 C3 55.73(8) . .
C5 Ti1 C3 55.10(8) . .
C5 Ti1 C3 137.28(8) 2_556 .
C4 Ti1 C3 32.70(7) . .
C4 Ti1 C3 107.77(8) 2_556 .
C2 Ti1 C3 88.03(8) 2_556 .
C2 Ti1 C3 32.07(7) . .
C3 Ti1 C3 82.17(11) 2_556 .
O2 Ti2 C18 91.28(6) . .
O2 Ti2 C18 91.28(6) . 2_656
C18 Ti2 C18 177.44(12) . 2_656
O2 Ti2 C22 84.16(6) . .
C18 Ti2 C22 34.96(8) . .
C18 Ti2 C22 145.49(8) 2_656 .
O2 Ti2 C22 84.16(6) . 2_656
C18 Ti2 C22 145.49(8) . 2_656
C18 Ti2 C22 34.96(8) 2_656 2_656
C22 Ti2 C22 168.32(12) . 2_656
O2 Ti2 C21 111.32(6) . .
C18 Ti2 C21 57.61(8) . .
C18 Ti2 C21 121.29(8) 2_656 .
C22 Ti2 C21 34.22(8) . .
C22 Ti2 C21 154.27(8) 2_656 .
O2 Ti2 C21 111.32(6) . 2_656
C18 Ti2 C21 121.29(8) . 2_656
C18 Ti2 C21 57.62(8) 2_656 2_656
C22 Ti2 C21 154.27(8) . 2_656
C22 Ti2 C21 34.22(8) 2_656 2_656
C21 Ti2 C21 137.36(12) . 2_656
O2 Ti2 C19 125.35(6) . .
C18 Ti2 C19 34.63(8) . .
C18 Ti2 C19 142.85(9) 2_656 .
C22 Ti2 C19 56.35(8) . .
C22 Ti2 C19 132.21(8) 2_656 .
C21 Ti2 C19 55.58(8) . .
C21 Ti2 C19 98.31(8) 2_656 .
O2 Ti2 C19 125.35(6) . 2_656
C18 Ti2 C19 142.85(9) . 2_656
C18 Ti2 C19 34.63(8) 2_656 2_656
C22 Ti2 C19 132.21(8) . 2_656
C22 Ti2 C19 56.35(8) 2_656 2_656
C21 Ti2 C19 98.31(8) . 2_656
C21 Ti2 C19 55.58(8) 2_656 2_656
C19 Ti2 C19 109.30(12) . 2_656
O2 Ti2 C20 139.48(6) . .
C18 Ti2 C20 56.11(8) . .
C18 Ti2 C20 121.58(8) 2_656 .
C22 Ti2 C20 55.33(8) . .
C22 Ti2 C20 136.35(8) 2_656 .
C21 Ti2 C20 33.06(7) . .
C21 Ti2 C20 106.58(8) 2_656 .
C19 Ti2 C20 32.44(8) . .
C19 Ti2 C20 87.95(8) 2_656 .
O2 Ti2 C20 139.48(6) . 2_656
C18 Ti2 C20 121.58(8) . 2_656
C18 Ti2 C20 56.11(8) 2_656 2_656
C22 Ti2 C20 136.35(8) . 2_656
C22 Ti2 C20 55.33(8) 2_656 2_656
C21 Ti2 C20 106.58(8) . 2_656
C21 Ti2 C20 33.06(7) 2_656 2_656
C19 Ti2 C20 87.95(8) . 2_656
C19 Ti2 C20 32.44(8) 2_656 2_656
C20 Ti2 C20 81.03(11) . 2_656
C10 Si1 C1 112.77(11) . .
C10 Si1 C12 105.35(12) . .
C1 Si1 C12 112.14(10) . .
C10 Si1 C11 107.38(13) . .
C1 Si1 C11 109.22(11) . .
C12 Si1 C11 109.81(12) . .
C27 Si2 C28 108.43(13) . .
C27 Si2 C18 112.58(11) . .
C28 Si2 C18 108.37(12) . .
C27 Si2 C29 105.44(12) . .
C28 Si2 C29 108.80(13) . .
C18 Si2 C29 113.07(11) . .
C5 C1 C2 106.15(19) . .
C5 C1 Si1 129.11(17) . .
C2 C1 Si1 124.42(17) . .
C5 C1 Ti1 73.04(12) . .
C2 C1 Ti1 77.35(13) . .
Si1 C1 Ti1 120.15(11) . .
C3 C2 C1 108.9(2) . .
C3 C2 C6 126.1(2) . .
C1 C2 C6 124.6(2) . .
C3 C2 Ti1 77.55(13) . .
C1 C2 Ti1 68.05(12) . .
C6 C2 Ti1 126.52(16) . .
C2 C3 C4 108.1(2) . .
C2 C3 C7 127.0(2) . .
C4 C3 C7 124.1(2) . .
C2 C3 Ti1 70.38(12) . .
C4 C3 Ti1 68.75(12) . .
C7 C3 Ti1 134.37(16) . .
C5 C4 C3 108.3(2) . .
C5 C4 C8 126.2(2) . .
C3 C4 C8 124.8(2) . .
C5 C4 Ti1 70.25(12) . .
C3 C4 Ti1 78.55(13) . .
C8 C4 Ti1 124.57(15) . .
C4 C5 C1 108.3(2) . .
C4 C5 C9 124.9(2) . .
C1 C5 C9 126.8(2) . .
C4 C5 Ti1 75.70(13) . .
C1 C5 Ti1 71.74(12) . .
C9 C5 Ti1 119.28(15) . .
C17 C12 C13 116.4(2) . .
C17 C12 Si1 123.5(2) . .
C13 C12 Si1 119.95(19) . .
C14 C13 C12 121.6(3) . .
C15 C14 C13 120.2(3) . .
C14 C15 C16 119.8(3) . .
C15 C16 C17 120.1(3) . .
C12 C17 C16 121.9(3) . .
C22 C18 C19 106.1(2) . .
C22 C18 Si2 128.67(18) . .
C19 C18 Si2 124.89(17) . .
C22 C18 Ti2 73.17(13) . .
C19 C18 Ti2 76.82(13) . .
Si2 C18 Ti2 120.36(11) . .
C20 C19 C18 108.9(2) . .
C20 C19 C23 125.9(2) . .
C18 C19 C23 124.6(2) . .
C20 C19 Ti2 76.97(13) . .
C18 C19 Ti2 68.55(12) . .
C23 C19 Ti2 127.26(16) . .
C19 C20 C21 107.8(2) . .
C19 C20 C24 127.3(2) . .
C21 C20 C24 124.1(2) . .
C19 C20 Ti2 70.59(13) . .
C21 C20 Ti2 68.65(13) . .
C24 C20 Ti2 134.24(17) . .
C20 C21 C22 108.0(2) . .
C20 C21 C25 125.6(2) . .
C22 C21 C25 126.1(2) . .
C20 C21 Ti2 78.29(13) . .
C22 C21 Ti2 71.01(13) . .
C25 C21 Ti2 121.45(16) . .
C21 C22 C18 108.8(2) . .
C21 C22 C26 123.7(2) . .
C18 C22 C26 127.5(2) . .
C21 C22 Ti2 74.77(13) . .
C18 C22 Ti2 71.86(12) . .
C26 C22 Ti2 120.31(15) . .
C34 C29 C30 116.6(3) . .
C34 C29 Si2 123.1(2) . .
C30 C29 Si2 120.1(2) . .
C31 C30 C29 121.5(3) . .
C32 C31 C30 120.0(3) . .
C33 C32 C31 119.9(3) . .
C32 C33 C34 120.6(3) . .
C33 C34 C29 121.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.670(2) .
Ti1 C1 2.359(2) 2_556
Ti1 C1 2.359(2) .
Ti1 C5 2.376(2) .
Ti1 C5 2.376(2) 2_556
Ti1 C4 2.446(2) .
Ti1 C4 2.446(2) 2_556
Ti1 C2 2.481(2) 2_556
Ti1 C2 2.481(2) .
Ti1 C3 2.572(2) 2_556
Ti1 C3 2.572(2) .
Ti2 O2 1.675(2) .
Ti2 C18 2.361(2) .
Ti2 C18 2.361(2) 2_656
Ti2 C22 2.378(2) .
Ti2 C22 2.378(2) 2_656
Ti2 C21 2.427(2) .
Ti2 C21 2.427(2) 2_656
Ti2 C19 2.470(2) .
Ti2 C19 2.470(2) 2_656
Ti2 C20 2.551(2) .
Ti2 C20 2.551(2) 2_656
Si1 C10 1.858(3) .
Si1 C1 1.869(2) .
Si1 C12 1.876(3) .
Si1 C11 1.874(3) .
Si2 C27 1.858(3) .
Si2 C28 1.871(3) .
Si2 C18 1.871(2) .
Si2 C29 1.887(3) .
C1 C5 1.433(3) .
C1 C2 1.444(3) .
C2 C3 1.399(3) .
C2 C6 1.507(3) .
C3 C4 1.418(3) .
C3 C7 1.506(3) .
C4 C5 1.413(3) .
C4 C8 1.501(3) .
C5 C9 1.500(3) .
C12 C17 1.391(3) .
C12 C13 1.400(3) .
C13 C14 1.383(4) .
C14 C15 1.373(4) .
C15 C16 1.364(4) .
C16 C17 1.388(4) .
C18 C22 1.424(3) .
C18 C19 1.441(3) .
C19 C20 1.405(3) .
C19 C23 1.506(3) .
C20 C21 1.421(3) .
C20 C24 1.499(3) .
C21 C22 1.414(3) .
C21 C25 1.504(3) .
C22 C26 1.501(3) .
C29 C34 1.396(4) .
C29 C30 1.399(4) .
C30 C31 1.393(4) .
C31 C32 1.370(4) .
C32 C33 1.361(4) .
C33 C34 1.391(4) .
