#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117481.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_7117481
loop_
_publ_author_name
'Robert T. Cooper'
'F. Mark Chadwick'
'Andrew E. Ashley'
'Dermot O'Hare'
_publ_section_title
;
 Double CO2 activation by 14-electron eta⁸-permethylpentalene titanium
 dialkyl complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11856
_journal_paper_doi               10.1039/C5cc04094A
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_compound_source        SYN
_chemical_formula_moiety         'C28 H32 Ti1'
_chemical_formula_sum            'C28 H32 Ti'
_chemical_formula_weight         416.46
_chemical_melting_point          .
_chemical_name_systematic        Pn*TiBz2
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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
_audit_creation_date             11-03-04
_audit_creation_method           CRYSTALS_ver_14.11
_audit_update_record
;
2015-05-07 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                72.5421(10)
_cell_angle_beta                 79.0295(10)
_cell_angle_gamma                64.7729(11)
_cell_formula_units_Z            2
_cell_length_a                   9.4641(2)
_cell_length_b                   10.4852(2)
_cell_length_c                   13.1120(3)
_cell_measurement_reflns_used    4671
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1119.89(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19048
_diffrn_reflns_theta_full        25.984
_diffrn_reflns_theta_max         27.352
_diffrn_reflns_theta_min         5.091
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8911
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.0002510
_refine_ls_shift/su_mean         0.0000126
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 13.5 19.4 9.15 2.30 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1186
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1186
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3780
_reflns_number_total             5000
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      4.31
_oxford_refine_ls_r_factor_ref   0.0647
_oxford_refine_ls_scale          0.4729(7)
_oxford_reflns_number_all        5000
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 020fmc11
_cod_data_source_file            c5cc04094a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H32 Ti1'
_cod_database_code               7117481
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   9,X'S) H   (  93,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 103,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 111,X'S) H   ( 113,X'S) 
RIDE C   (  12,X'S) H   ( 122,X'S) H   ( 123,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 133,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 143,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 152,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.2036(3) 0.4483(2) 0.11189(19) 0.0280 1.0000 Uani . . . . . .
C2 C 0.2382(3) 0.4961(2) 0.19097(19) 0.0275 1.0000 Uani . . . . . .
C3 C 0.1857(3) 0.4340(2) 0.29507(19) 0.0263 1.0000 Uani . . . . . .
C4 C 0.1093(3) 0.3476(2) 0.28170(17) 0.0240 1.0000 Uani . . . . . .
C5 C 0.1209(3) 0.2035(3) 0.33918(18) 0.0258 1.0000 Uani . . . . . .
C6 C 0.1327(3) 0.1298(3) 0.2614(2) 0.0278 1.0000 Uani . . . . . .
C7 C 0.1374(3) 0.2184(3) 0.15615(19) 0.0278 1.0000 Uani . . . . . .
C8 C 0.1199(3) 0.3570(2) 0.16686(18) 0.0247 1.0000 Uani . . . . . .
C9 C 0.2394(3) 0.4928(3) -0.0069(2) 0.0395 1.0000 Uani . . . . . .
C10 C 0.3206(3) 0.5977(3) 0.1682(3) 0.0411 1.0000 Uani . . . . . .
C11 C 0.1910(3) 0.4696(3) 0.3964(2) 0.0348 1.0000 Uani . . . . . .
C12 C 0.1060(3) 0.1436(3) 0.4583(2) 0.0347 1.0000 Uani . . . . . .
C13 C 0.1329(3) -0.0197(3) 0.2878(2) 0.0389 1.0000 Uani . . . . . .
C14 C 0.1396(3) 0.1784(3) 0.0550(2) 0.0380 1.0000 Uani . . . . . .
C15 C 0.5091(3) 0.1637(3) 0.09438(19) 0.0305 1.0000 Uani . . . . . .
C16 C 0.6072(3) 0.0105(3) 0.14237(18) 0.0271 1.0000 Uani . . . . . .
C17 C 0.5463(3) -0.0972(3) 0.1709(2) 0.0324 1.0000 Uani . . . . . .
C18 C 0.6325(3) -0.2395(3) 0.2237(2) 0.0384 1.0000 Uani . . . . . .
C19 C 0.7836(3) -0.2795(3) 0.2500(2) 0.0412 1.0000 Uani . . . . . .
C20 C 0.8467(3) -0.1747(3) 0.2218(2) 0.0379 1.0000 Uani . . . . . .
C21 C 0.7613(3) -0.0332(3) 0.1692(2) 0.0320 1.0000 Uani . . . . . .
C22 C 0.4723(3) 0.1313(3) 0.37092(18) 0.0263 1.0000 Uani . . . . . .
C23 C 0.5595(3) 0.2118(2) 0.38561(17) 0.0246 1.0000 Uani . . . . . .
C24 C 0.6529(3) 0.2635(3) 0.30159(19) 0.0286 1.0000 Uani . . . . . .
C25 C 0.7275(3) 0.3467(3) 0.3134(2) 0.0332 1.0000 Uani . . . . . .
C26 C 0.7115(3) 0.3798(3) 0.4107(2) 0.0350 1.0000 Uani . . . . . .
C27 C 0.6217(3) 0.3290(3) 0.4957(2) 0.0321 1.0000 Uani . . . . . .
C28 C 0.5468(3) 0.2463(3) 0.48364(18) 0.0281 1.0000 Uani . . . . . .
Ti1 Ti 0.34337(5) 0.22668(4) 0.22965(3) 0.0217 1.0000 Uani . . . . . .
H93 H 0.2616 0.4169 -0.0420 0.0624 1.0000 Uiso R . . . . .
H91 H 0.1537 0.5703 -0.0429 0.0634 1.0000 Uiso R . . . . .
H92 H 0.3270 0.5177 -0.0238 0.0621 1.0000 Uiso R . . . . .
H101 H 0.3726 0.5791 0.2277 0.0616 1.0000 Uiso R . . . . .
H103 H 0.2505 0.6951 0.1546 0.0630 1.0000 Uiso R . . . . .
H102 H 0.3919 0.5831 0.1092 0.0625 1.0000 Uiso R . . . . .
H112 H 0.1885 0.3924 0.4579 0.0516 1.0000 Uiso R . . . . .
H111 H 0.1046 0.5587 0.4029 0.0499 1.0000 Uiso R . . . . .
H113 H 0.2868 0.4847 0.3955 0.0511 1.0000 Uiso R . . . . .
H122 H 0.1774 0.0433 0.4773 0.0507 1.0000 Uiso R . . . . .
H123 H 0.1278 0.2009 0.4934 0.0520 1.0000 Uiso R . . . . .
H121 H -0.0006 0.1489 0.4761 0.0517 1.0000 Uiso R . . . . .
H133 H 0.1725 -0.0610 0.2275 0.0577 1.0000 Uiso R . . . . .
H131 H 0.2015 -0.0822 0.3443 0.0577 1.0000 Uiso R . . . . .
H132 H 0.0288 -0.0175 0.3106 0.0578 1.0000 Uiso R . . . . .
H141 H 0.1556 0.2462 -0.0089 0.0582 1.0000 Uiso R . . . . .
H143 H 0.2190 0.0841 0.0535 0.0581 1.0000 Uiso R . . . . .
H142 H 0.0417 0.1750 0.0512 0.0585 1.0000 Uiso R . . . . .
H171 H 0.4444 -0.0671 0.1520 0.0388 1.0000 Uiso R . . . . .
H181 H 0.5859 -0.3062 0.2404 0.0464 1.0000 Uiso R . . . . .
H191 H 0.8437 -0.3747 0.2852 0.0489 1.0000 Uiso R . . . . .
H201 H 0.9477 -0.2010 0.2403 0.0448 1.0000 Uiso R . . . . .
H211 H 0.8071 0.0348 0.1487 0.0382 1.0000 Uiso R . . . . .
H221 H 0.4129 0.1060 0.4353 0.0334 1.0000 Uiso R . . . . .
H222 H 0.5478 0.0402 0.3538 0.0321 1.0000 Uiso R . . . . .
H241 H 0.6637 0.2417 0.2356 0.0335 1.0000 Uiso R . . . . .
H251 H 0.7912 0.3793 0.2568 0.0407 1.0000 Uiso R . . . . .
H261 H 0.7627 0.4360 0.4186 0.0398 1.0000 Uiso R . . . . .
H271 H 0.6122 0.3538 0.5611 0.0388 1.0000 Uiso R . . . . .
H281 H 0.4882 0.2140 0.5433 0.0338 1.0000 Uiso R . . . . .
H152 H 0.4561 0.1761 0.0364 0.0378 1.0000 Uiso R . . . . .
H151 H 0.5686 0.2237 0.0658 0.0389 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C8 . 106.9(2) yes
C2 . C1 . C9 . 126.0(2) yes
C8 . C1 . C9 . 127.0(2) yes
C2 . C1 . Ti1 . 78.00(13) yes
C8 . C1 . Ti1 . 63.07(12) yes
C9 . C1 . Ti1 . 126.54(16) yes
C1 . C2 . C3 . 110.9(2) yes
C1 . C2 . C10 . 124.8(2) yes
C3 . C2 . C10 . 124.3(2) yes
C1 . C2 . Ti1 . 68.00(13) yes
C3 . C2 . Ti1 . 68.15(13) yes
C10 . C2 . Ti1 . 130.78(16) yes
C2 . C3 . C4 . 106.9(2) yes
C2 . C3 . C11 . 125.4(2) yes
C4 . C3 . C11 . 127.2(2) yes
C2 . C3 . Ti1 . 77.83(13) yes
C4 . C3 . Ti1 . 62.83(12) yes
C11 . C3 . Ti1 . 130.18(17) yes
C3 . C4 . C5 . 130.5(2) yes
C3 . C4 . C8 . 107.67(19) yes
C5 . C4 . C8 . 107.80(19) yes
C3 . C4 . Ti1 . 80.13(13) yes
C5 . C4 . Ti1 . 80.87(13) yes
C8 . C4 . Ti1 . 69.98(12) yes
C4 . C5 . C6 . 106.69(19) yes
C4 . C5 . C12 . 128.1(2) yes
C6 . C5 . C12 . 124.9(2) yes
C4 . C5 . Ti1 . 62.34(11) yes
C6 . C5 . Ti1 . 78.87(13) yes
C12 . C5 . Ti1 . 128.56(16) yes
C5 . C6 . C7 . 111.0(2) yes
C5 . C6 . C13 . 124.0(2) yes
C7 . C6 . C13 . 124.9(2) yes
C5 . C6 . Ti1 . 67.62(12) yes
C7 . C6 . Ti1 . 67.73(13) yes
C13 . C6 . Ti1 . 134.17(17) yes
C6 . C7 . C8 . 106.9(2) yes
C6 . C7 . C14 . 125.2(2) yes
C8 . C7 . C14 . 127.4(2) yes
C6 . C7 . Ti1 . 78.73(13) yes
C8 . C7 . Ti1 . 62.37(12) yes
C14 . C7 . Ti1 . 129.45(17) yes
C4 . C8 . C1 . 107.59(19) yes
C4 . C8 . C7 . 107.45(19) yes
C1 . C8 . C7 . 130.7(2) yes
C4 . C8 . Ti1 . 69.77(12) yes
C1 . C8 . Ti1 . 79.84(13) yes
C7 . C8 . Ti1 . 80.93(13) yes
C1 . C9 . H93 . 112.7 no
C1 . C9 . H91 . 113.2 no
H93 . C9 . H91 . 102.7 no
C1 . C9 . H92 . 112.4 no
H93 . C9 . H92 . 106.2 no
H91 . C9 . H92 . 109.0 no
C2 . C10 . H101 . 109.1 no
C2 . C10 . H103 . 112.0 no
H101 . C10 . H103 . 107.6 no
C2 . C10 . H102 . 109.4 no
H101 . C10 . H102 . 109.8 no
H103 . C10 . H102 . 109.0 no
C3 . C11 . H112 . 111.0 no
C3 . C11 . H111 . 109.8 no
H112 . C11 . H111 . 110.1 no
C3 . C11 . H113 . 111.0 no
H112 . C11 . H113 . 108.1 no
H111 . C11 . H113 . 106.8 no
C5 . C12 . H122 . 109.9 no
C5 . C12 . H123 . 108.8 no
H122 . C12 . H123 . 110.8 no
C5 . C12 . H121 . 106.4 no
H122 . C12 . H121 . 108.8 no
H123 . C12 . H121 . 112.0 no
C6 . C13 . H133 . 110.8 no
C6 . C13 . H131 . 109.4 no
H133 . C13 . H131 . 107.0 no
C6 . C13 . H132 . 111.1 no
H133 . C13 . H132 . 109.2 no
H131 . C13 . H132 . 109.3 no
C7 . C14 . H141 . 113.6 no
C7 . C14 . H143 . 111.2 no
H141 . C14 . H143 . 108.2 no
C7 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 106.7 no
H143 . C14 . H142 . 107.2 no
C16 . C15 . Ti1 . 101.94(15) yes
C16 . C15 . H152 . 113.9 no
Ti1 . C15 . H152 . 110.8 no
C16 . C15 . H151 . 113.0 no
Ti1 . C15 . H151 . 113.2 no
H152 . C15 . H151 . 104.3 no
C15 . C16 . C17 . 121.0(2) yes
C15 . C16 . C21 . 122.3(2) yes
C17 . C16 . C21 . 116.6(2) yes
C16 . C17 . C18 . 121.8(2) yes
C16 . C17 . H171 . 115.8 no
C18 . C17 . H171 . 122.4 no
C17 . C18 . C19 . 120.4(3) yes
C17 . C18 . H181 . 117.9 no
C19 . C18 . H181 . 121.7 no
C18 . C19 . C20 . 118.7(3) yes
C18 . C19 . H191 . 121.8 no
C20 . C19 . H191 . 119.5 no
C19 . C20 . C21 . 121.0(2) yes
C19 . C20 . H201 . 118.9 no
C21 . C20 . H201 . 120.1 no
C16 . C21 . C20 . 121.4(2) yes
C16 . C21 . H211 . 118.9 no
C20 . C21 . H211 . 119.6 no
C23 . C22 . Ti1 . 115.23(15) yes
C23 . C22 . H221 . 111.3 no
Ti1 . C22 . H221 . 114.2 no
C23 . C22 . H222 . 108.5 no
Ti1 . C22 . H222 . 99.5 no
H221 . C22 . H222 . 107.1 no
C22 . C23 . C24 . 121.9(2) yes
C22 . C23 . C28 . 121.4(2) yes
C24 . C23 . C28 . 116.7(2) yes
C23 . C24 . C25 . 122.0(2) yes
C23 . C24 . H241 . 118.4 no
C25 . C24 . H241 . 119.6 no
C24 . C25 . C26 . 119.9(2) yes
C24 . C25 . H251 . 121.2 no
C26 . C25 . H251 . 118.9 no
C25 . C26 . C27 . 119.6(2) yes
C25 . C26 . H261 . 119.7 no
C27 . C26 . H261 . 120.6 no
C26 . C27 . C28 . 120.4(2) yes
C26 . C27 . H271 . 117.9 no
C28 . C27 . H271 . 121.7 no
C23 . C28 . C27 . 121.4(2) yes
C23 . C28 . H281 . 121.3 no
C27 . C28 . H281 . 117.3 no
C1 . Ti1 . C3 . 59.55(8) yes
C1 . Ti1 . C5 . 95.92(8) yes
C3 . Ti1 . C5 . 67.16(8) yes
C1 . Ti1 . C7 . 67.20(9) yes
C3 . Ti1 . C7 . 95.66(8) yes
C5 . Ti1 . C7 . 58.96(8) yes
C1 . Ti1 . C15 . 88.76(9) yes
C3 . Ti1 . C15 . 140.58(9) yes
C5 . Ti1 . C15 . 145.29(9) yes
C7 . Ti1 . C15 . 92.12(9) yes
C1 . Ti1 . C2 . 34.00(8) yes
C3 . Ti1 . C2 . 34.02(8) yes
C5 . Ti1 . C2 . 95.53(8) yes
C7 . Ti1 . C2 . 95.43(8) yes
C15 . Ti1 . C2 . 106.83(9) yes
C1 . Ti1 . C22 . 143.98(9) yes
C3 . Ti1 . C22 . 90.17(9) yes
C5 . Ti1 . C22 . 88.54(8) yes
C7 . Ti1 . C22 . 140.81(9) yes
C15 . Ti1 . C22 . 107.49(9) yes
C1 . Ti1 . C6 . 95.10(8) yes
C3 . Ti1 . C6 . 94.95(8) yes
C5 . Ti1 . C6 . 33.51(8) yes
C7 . Ti1 . C6 . 33.54(8) yes
C15 . Ti1 . C6 . 111.89(9) yes
C1 . Ti1 . C8 . 37.09(8) yes
C3 . Ti1 . C8 . 62.81(8) yes
C5 . Ti1 . C8 . 62.55(8) yes
C7 . Ti1 . C8 . 36.70(8) yes
C15 . Ti1 . C8 . 106.75(9) yes
C1 . Ti1 . C4 . 62.90(8) yes
C3 . Ti1 . C4 . 37.03(8) yes
C5 . Ti1 . C4 . 36.79(8) yes
C7 . Ti1 . C4 . 62.34(8) yes
C15 . Ti1 . C4 . 146.94(9) yes
C2 . Ti1 . C22 . 110.05(9) yes
C2 . Ti1 . C6 . 113.03(8) yes
C22 . Ti1 . C6 . 107.42(8) yes
C2 . Ti1 . C8 . 59.18(8) yes
C22 . Ti1 . C8 . 145.75(9) yes
C6 . Ti1 . C8 . 58.45(8) yes
C2 . Ti1 . C4 . 59.20(8) yes
C22 . Ti1 . C4 . 105.53(9) yes
C6 . Ti1 . C4 . 58.37(8) yes
C8 . Ti1 . C4 . 40.25(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.419(3) yes
C1 . C8 . 1.442(3) yes
C1 . C9 . 1.502(3) yes
C1 . Ti1 . 2.353(2) yes
C2 . C3 . 1.421(3) yes
C2 . C10 . 1.504(3) yes
C2 . Ti1 . 2.483(2) yes
C3 . C4 . 1.441(3) yes
C3 . C11 . 1.499(3) yes
C3 . Ti1 . 2.357(2) yes
C4 . C5 . 1.439(3) yes
C4 . C8 . 1.466(3) yes
C4 . Ti1 . 2.129(2) yes
C5 . C6 . 1.417(3) yes
C5 . C12 . 1.503(3) yes
C5 . Ti1 . 2.373(2) yes
C6 . C7 . 1.418(3) yes
C6 . C13 . 1.499(3) yes
C6 . Ti1 . 2.518(2) yes
C7 . C8 . 1.438(3) yes
C7 . C14 . 1.501(3) yes
C7 . Ti1 . 2.376(2) yes
C8 . Ti1 . 2.131(2) yes
C9 . H93 . 0.963 no
C9 . H91 . 0.946 no
C9 . H92 . 0.941 no
C10 . H101 . 0.927 no
C10 . H103 . 0.935 no
C10 . H102 . 0.928 no
C11 . H112 . 0.961 no
C11 . H111 . 0.958 no
C11 . H113 . 0.982 no
C12 . H122 . 0.961 no
C12 . H123 . 0.960 no
C12 . H121 . 0.973 no
C13 . H133 . 0.953 no
C13 . H131 . 0.964 no
C13 . H132 . 0.967 no
C14 . H141 . 0.957 no
C14 . H143 . 0.956 no
C14 . H142 . 0.954 no
C15 . C16 . 1.478(3) yes
C15 . Ti1 . 2.191(2) yes
C15 . H152 . 0.937 no
C15 . H151 . 0.966 no
C16 . C17 . 1.402(3) yes
C16 . C21 . 1.410(3) yes
C17 . C18 . 1.389(4) yes
C17 . H171 . 0.936 no
C18 . C19 . 1.389(4) yes
C18 . H181 . 0.931 no
C19 . C20 . 1.390(4) yes
C19 . H191 . 0.934 no
C20 . C21 . 1.381(4) yes
C20 . H201 . 0.934 no
C21 . H211 . 0.935 no
C22 . C23 . 1.476(3) yes
C22 . Ti1 . 2.152(2) yes
C22 . H221 . 0.955 no
C22 . H222 . 0.979 no
C23 . C24 . 1.403(3) yes
C23 . C28 . 1.407(3) yes
C24 . C25 . 1.389(3) yes
C24 . H241 . 0.936 no
C25 . C26 . 1.385(4) yes
C25 . H251 . 0.941 no
C26 . C27 . 1.385(4) yes
C26 . H261 . 0.945 no
C27 . C28 . 1.389(3) yes
C27 . H271 . 0.945 no
C28 . H281 . 0.933 no
