#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306059.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_4306059
loop_
_publ_author_name
'Piotr Sobota'
'Józef Utko'
'Łukasz John'
'Lucjan B. Jerzykiewicz'
'Anna Drág-Jarzábek'
_publ_section_title
;
Unexpected Cyclopentadienyl/Alkoxo Ligand Exchange in Titano- and
Zirconocene. New Opportunities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7939
_journal_page_last               7941
_journal_paper_doi               10.1021/ic8009749
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H30 O3 Ti2'
_chemical_formula_sum            'C21 H30 O3 Ti2'
_chemical_formula_weight         426.25
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.945(5)
_cell_length_b                   8.123(4)
_cell_length_c                   17.697(5)
_cell_measurement_reflns_used    7168
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      3
_cell_volume                     2081.7(14)
_computing_cell_refinement
;
CrysAlis RED. Version 1.171.31 Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED. Version 1.171.31 (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
' DIAMOND. Version 3.1e. (Brandenburg, K.  2007)'
_computing_publication_material
;
SHELXTL. Version 6.14 (Bruker, 2003)
Platon Version 1.081 (Spek, A. L. 2005)
enCIFer Version 1.2, (Allen et al.,  2004)
publCIF Version 1.0_c  (Westrip, S. P. 2007)
;
_computing_structure_refinement  'SHELXTL. Version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL. Version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23305
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD. Version 1.171.31 (Oxford Diffraction Ltd., 2006)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
Comput. Phys. Commun. (1998). 111, 243.
;
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2892
_reflns_number_total             5006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8009749_si_002_4.cif
_cod_data_source_block           CCDC677700
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306059
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.19124(2) -0.00539(4) 0.230016(19) 0.01525(9) Uani 1 1 d . . .
Ti2 Ti 0.27574(2) 0.00842(4) 0.084288(19) 0.01679(9) Uani 1 1 d . . .
O11 O 0.17090(9) -0.09602(16) 0.11812(7) 0.0171(3) Uani 1 1 d . . .
O21 O 0.29384(9) 0.10818(15) 0.18998(7) 0.0182(3) Uani 1 1 d . . .
O31 O 0.36907(10) -0.14019(16) 0.09499(8) 0.0246(3) Uani 1 1 d . . .
C11 C 0.09656(14) -0.1930(2) 0.07529(12) 0.0230(5) Uani 1 1 d . . .
H11A H 0.0589 -0.1266 0.0321 0.028 Uiso 1 1 calc R . .
H11B H 0.0566 -0.2257 0.1098 0.028 Uiso 1 1 calc R . .
C12 C 0.13076(17) -0.3456(3) 0.04239(13) 0.0349(6) Uani 1 1 d . . .
H12A H 0.0779 -0.4096 0.0131 0.052 Uiso 1 1 calc R . .
H12B H 0.1670 -0.4127 0.0852 0.052 Uiso 1 1 calc R . .
H12C H 0.1696 -0.3135 0.0076 0.052 Uiso 1 1 calc R . .
C21 C 0.35544(14) 0.2332(3) 0.22806(13) 0.0246(5) Uani 1 1 d . . .
H21A H 0.3610 0.2273 0.2849 0.030 Uiso 1 1 calc R . .
H21B H 0.3296 0.3423 0.2096 0.030 Uiso 1 1 calc R . .
C22 C 0.45061(14) 0.2163(3) 0.21288(13) 0.0292(5) Uani 1 1 d . . .
H22A H 0.4922 0.2983 0.2437 0.044 Uiso 1 1 calc R . .
H22B H 0.4464 0.2340 0.1573 0.044 Uiso 1 1 calc R . .
H22C H 0.4747 0.1056 0.2278 0.044 Uiso 1 1 calc R . .
C31 C 0.44771(14) -0.1968(3) 0.07214(13) 0.0263(5) Uani 1 1 d . . .
H31A H 0.5041 -0.1523 0.1081 0.032 Uiso 1 1 calc R . .
H31B H 0.4458 -0.1565 0.0190 0.032 Uiso 1 1 calc R . .
C32 C 0.45144(16) -0.3821(3) 0.07316(13) 0.0322(6) Uani 1 1 d . . .
H32A H 0.5085 -0.4188 0.0606 0.048 Uiso 1 1 calc R . .
H32B H 0.3982 -0.4259 0.0345 0.048 Uiso 1 1 calc R . .
H32C H 0.4501 -0.4221 0.1251 0.048 Uiso 1 1 calc R . .
C41 C 0.26539(15) 0.2752(3) 0.02509(12) 0.0257(5) Uani 1 1 d . . .
H41A H 0.2782 0.3827 0.0533 0.031 Uiso 1 1 calc R . .
C42 C 0.32866(15) 0.1835(3) -0.00582(12) 0.0260(5) Uani 1 1 d . . .
H42A H 0.3944 0.2144 -0.0022 0.031 Uiso 1 1 calc R . .
C43 C 0.28113(16) 0.0507(3) -0.04887(12) 0.0257(5) Uani 1 1 d . . .
H43A H 0.3071 -0.0279 -0.0814 0.031 Uiso 1 1 calc R . .
C44 C 0.18783(15) 0.0594(3) -0.04525(12) 0.0253(5) Uani 1 1 d . . .
H44A H 0.1362 -0.0105 -0.0755 0.030 Uiso 1 1 calc R . .
C45 C 0.17824(15) 0.1990(3) 0.00009(12) 0.0244(5) Uani 1 1 d . . .
H45A H 0.1186 0.2438 0.0074 0.029 Uiso 1 1 calc R . .
C51 C 0.05188(14) 0.1446(2) 0.16365(12) 0.0223(5) Uani 1 1 d . . .
H51A H 0.0174 0.1294 0.1080 0.027 Uiso 1 1 calc R . .
C52 C 0.03377(15) 0.0611(3) 0.22808(13) 0.0254(5) Uani 1 1 d . . .
H52A H -0.0173 -0.0195 0.2265 0.030 Uiso 1 1 calc R . .
C53 C 0.09175(15) 0.1311(3) 0.29593(13) 0.0252(5) Uani 1 1 d . . .
H53A H 0.0881 0.1087 0.3507 0.030 Uiso 1 1 calc R . .
C54 C 0.14706(15) 0.2532(2) 0.27312(12) 0.0241(5) Uani 1 1 d . . .
H54A H 0.1887 0.3320 0.3087 0.029 Uiso 1 1 calc R . .
C55 C 0.12105(14) 0.2618(2) 0.19103(12) 0.0238(5) Uani 1 1 d . . .
H55A H 0.1435 0.3450 0.1583 0.029 Uiso 1 1 calc R . .
C61 C 0.17985(15) -0.1973(2) 0.33031(12) 0.0240(5) Uani 1 1 d . . .
H61A H 0.1252 -0.2114 0.3529 0.029 Uiso 1 1 calc R . .
C62 C 0.25779(15) -0.0981(3) 0.36164(12) 0.0239(5) Uani 1 1 d . . .
H62A H 0.2673 -0.0291 0.4098 0.029 Uiso 1 1 calc R . .
C63 C 0.32381(15) -0.1289(3) 0.31930(12) 0.0247(5) Uani 1 1 d . . .
H63A H 0.3883 -0.0848 0.3319 0.030 Uiso 1 1 calc R . .
C64 C 0.28702(15) -0.2455(2) 0.26094(12) 0.0230(5) Uani 1 1 d . . .
H64A H 0.3213 -0.2998 0.2258 0.028 Uiso 1 1 calc R . .
C65 C 0.19763(15) -0.2884(2) 0.26797(12) 0.0233(5) Uani 1 1 d . . .
H65A H 0.1582 -0.3789 0.2391 0.028 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'
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
_geom_angle_publ_flag
O11 Ti1 O21 77.01(6) . . yes
O11 Ti1 C51 79.11(7) . . yes
O11 Ti1 C52 98.91(7) . . yes
O11 Ti1 C53 132.47(7) . . yes
O11 Ti1 C54 129.41(7) . . yes
O11 Ti1 C55 95.46(7) . . yes
O11 Ti1 C61 117.22(7) . . yes
O11 Ti1 C62 137.90(7) . . yes
O11 Ti1 C63 112.37(7) . . yes
O11 Ti1 C64 82.36(7) . . yes
O11 Ti1 C65 84.99(7) . . yes
O21 Ti1 C51 103.27(7) . . yes
O21 Ti1 C52 134.69(7) . . yes
O21 Ti1 C53 124.66(8) . . yes
O21 Ti1 C54 90.23(7) . . yes
O21 Ti1 C55 78.96(7) . . yes
O21 Ti1 C61 137.77(7) . . yes
O21 Ti1 C62 107.89(7) . . yes
O21 Ti1 C63 81.47(7) . . yes
O21 Ti1 C64 89.41(7) . . yes
O21 Ti1 C65 123.10(7) . . yes
C51 Ti1 C52 33.74(8) . . yes
C51 Ti1 C53 56.12(8) . . yes
C51 Ti1 C54 56.27(7) . . yes
C51 Ti1 C55 33.34(7) . . yes
C51 Ti1 C61 118.08(8) . . yes
C51 Ti1 C62 135.76(8) . . yes
C51 Ti1 C63 168.44(8) . . yes
C51 Ti1 C64 154.45(7) . . yes
C51 Ti1 C65 125.71(8) . . yes
C52 Ti1 C53 34.39(8) . . yes
C52 Ti1 C54 57.28(8) . . yes
C52 Ti1 C55 56.27(8) . . yes
C52 Ti1 C61 84.75(8) . . yes
C52 Ti1 C62 104.58(8) . . yes
C52 Ti1 C63 137.79(8) . . yes
C52 Ti1 C64 135.34(8) . . yes
C52 Ti1 C65 101.00(9) . . yes
C53 Ti1 C54 34.51(8) . . yes
C53 Ti1 C55 56.34(8) . . yes
C53 Ti1 C61 76.87(8) . . yes
C53 Ti1 C62 80.26(8) . . yes
C53 Ti1 C63 112.48(8) . . yes
C53 Ti1 C64 132.57(8) . . yes
C53 Ti1 C65 107.27(8) . . yes
C54 Ti1 C55 34.00(7) . . yes
C54 Ti1 C61 105.07(7) . . yes
C54 Ti1 C62 92.68(8) . . yes
C54 Ti1 C63 113.73(8) . . yes
C54 Ti1 C64 147.12(8) . . yes
C54 Ti1 C65 138.83(8) . . yes
C55 Ti1 C61 133.18(8) . . yes
C55 Ti1 C62 126.65(8) . . yes
C55 Ti1 C63 141.14(8) . . yes
C55 Ti1 C64 168.35(8) . . yes
C55 Ti1 C65 157.13(8) . . yes
C61 Ti1 C62 34.10(8) . . yes
C61 Ti1 C63 56.31(8) . . yes
C61 Ti1 C64 56.70(8) . . yes
C61 Ti1 C65 34.17(7) . . yes
C62 Ti1 C63 33.65(8) . . yes
C62 Ti1 C64 56.42(8) . . yes
C62 Ti1 C65 56.70(8) . . yes
C63 Ti1 C64 33.95(8) . . yes
C63 Ti1 C65 56.60(8) . . yes
C64 Ti1 C65 34.37(8) . . yes
O11 Ti2 O21 79.99(6) . . yes
O11 Ti2 O31 108.95(7) . . yes
O11 Ti2 C41 122.97(7) . . yes
O11 Ti2 C42 149.07(7) . . yes
O11 Ti2 C43 124.97(8) . . yes
O11 Ti2 C44 94.32(7) . . yes
O11 Ti2 C45 93.42(7) . . yes
O21 Ti2 O31 104.43(7) . . yes
O21 Ti2 C41 91.24(7) . . yes
O21 Ti2 C42 112.95(7) . . yes
O21 Ti2 C43 146.32(8) . . yes
O21 Ti2 C44 138.35(8) . . yes
O21 Ti2 C45 104.06(7) . . yes
O31 Ti2 C41 127.66(8) . . yes
O31 Ti2 C42 95.27(8) . . yes
O31 Ti2 C43 89.21(8) . . yes
O31 Ti2 C44 116.25(8) . . yes
O31 Ti2 C45 146.29(8) . . yes
C41 Ti2 C42 34.25(8) . . yes
C41 Ti2 C43 57.03(8) . . yes
C41 Ti2 C44 57.36(8) . . yes
C41 Ti2 C45 34.36(8) . . yes
C42 Ti2 C43 34.00(8) . . yes
C42 Ti2 C44 56.88(8) . . yes
C42 Ti2 C45 56.81(8) . . yes
C43 Ti2 C44 34.38(9) . . yes
C43 Ti2 C45 57.10(8) . . yes
C44 Ti2 C45 34.63(8) . . yes
Ti1 O11 Ti2 101.28(7) . . yes
Ti1 O11 C11 128.38(12) . . yes
Ti2 O11 C11 130.07(12) . . yes
Ti1 O21 Ti2 101.58(6) . . yes
Ti1 O21 C21 127.31(12) . . yes
Ti2 O21 C21 130.98(12) . . yes
Ti2 O31 C31 149.10(14) . . yes
O11 C11 C12 111.50(18) . . yes
O21 C21 C22 112.11(19) . . yes
O31 C31 C32 110.68(18) . . yes
Ti2 C41 C42 73.49(14) . . yes
Ti2 C41 C45 72.24(14) . . yes
C42 C41 C45 107.5(2) . . no
Ti2 C42 C41 72.25(13) . . yes
Ti2 C42 C43 72.65(13) . . yes
C41 C42 C43 108.5(2) . . no
Ti2 C43 C42 73.35(13) . . yes
Ti2 C43 C44 71.94(13) . . yes
C42 C43 C44 108.0(2) . . no
Ti2 C44 C43 73.68(13) . . yes
Ti2 C44 C45 72.71(13) . . yes
C43 C44 C45 107.7(2) . . no
Ti2 C45 C41 73.39(14) . . yes
Ti2 C45 C44 72.66(13) . . yes
C41 C45 C44 108.3(2) . . no
Ti1 C51 C52 71.52(13) . . yes
Ti1 C51 C55 72.82(12) . . yes
C52 C51 C55 108.67(19) . . no
Ti1 C52 C51 74.74(13) . . yes
Ti1 C52 C53 71.73(14) . . yes
C51 C52 C53 107.1(2) . . no
Ti1 C53 C52 73.89(14) . . yes
Ti1 C53 C54 72.92(13) . . yes
C52 C53 C54 108.6(2) . . no
Ti1 C54 C53 72.58(12) . . yes
Ti1 C54 C55 75.02(11) . . yes
C53 C54 C55 107.31(18) . . no
Ti1 C55 C51 73.84(11) . . yes
Ti1 C55 C54 70.98(11) . . yes
C51 C55 C54 108.35(17) . . no
Ti1 C61 C62 73.58(12) . . yes
Ti1 C61 C65 72.55(11) . . yes
C62 C61 C65 108.1(2) . . no
Ti1 C62 C61 72.32(12) . . yes
Ti1 C62 C63 73.53(13) . . yes
C61 C62 C63 108.0(2) . . no
Ti1 C63 C62 72.82(13) . . yes
Ti1 C63 C64 72.10(12) . . yes
C62 C63 C64 108.3(2) . . no
Ti1 C64 C63 73.96(12) . . yes
Ti1 C64 C65 72.40(11) . . yes
C63 C64 C65 107.87(19) . . no
Ti1 C65 C61 73.28(10) . . yes
Ti1 C65 C64 73.24(10) . . yes
C61 C65 C64 107.74(18) . . no
O11 C11 H11A 109.00 . . no
O11 C11 H11B 109.00 . . no
C12 C11 H11A 109.00 . . no
C12 C11 H11B 109.00 . . no
H11A C11 H11B 108.00 . . no
C11 C12 H12A 109.00 . . no
C11 C12 H12B 109.00 . . no
C11 C12 H12C 109.00 . . no
H12A C12 H12B 109.00 . . no
H12A C12 H12C 110.00 . . no
H12B C12 H12C 109.00 . . no
O21 C21 H21A 109.00 . . no
O21 C21 H21B 109.00 . . no
C22 C21 H21A 109.00 . . no
C22 C21 H21B 109.00 . . no
H21A C21 H21B 108.00 . . no
C21 C22 H22A 109.00 . . no
C21 C22 H22B 109.00 . . no
C21 C22 H22C 109.00 . . no
H22A C22 H22B 109.00 . . no
H22A C22 H22C 109.00 . . no
H22B C22 H22C 109.00 . . no
O31 C31 H31A 109.00 . . no
O31 C31 H31B 110.00 . . no
C32 C31 H31A 110.00 . . no
C32 C31 H31B 110.00 . . no
H31A C31 H31B 108.00 . . no
C31 C32 H32A 109.00 . . no
C31 C32 H32B 109.00 . . no
C31 C32 H32C 109.00 . . no
H32A C32 H32B 109.00 . . no
H32A C32 H32C 109.00 . . no
H32B C32 H32C 109.00 . . no
Ti2 C41 H41A 126.00 . . no
C42 C41 H41A 126.00 . . no
C45 C41 H41A 126.00 . . no
Ti2 C42 H42A 126.00 . . no
C41 C42 H42A 126.00 . . no
C43 C42 H42A 126.00 . . no
Ti2 C43 H43A 126.00 . . no
C42 C43 H43A 126.00 . . no
C44 C43 H43A 126.00 . . no
Ti2 C44 H44A 126.00 . . no
C43 C44 H44A 126.00 . . no
C45 C44 H44A 126.00 . . no
Ti2 C45 H45A 126.00 . . no
C41 C45 H45A 126.00 . . no
C44 C45 H45A 126.00 . . no
Ti1 C51 H51A 126.00 . . no
C52 C51 H51A 126.00 . . no
C55 C51 H51A 126.00 . . no
Ti1 C52 H52A 126.00 . . no
C51 C52 H52A 126.00 . . no
C53 C52 H52A 126.00 . . no
Ti1 C53 H53A 125.00 . . no
C52 C53 H53A 125.00 . . no
C54 C53 H53A 125.00 . . no
Ti1 C54 H54A 126.00 . . no
C53 C54 H54A 126.00 . . no
C55 C54 H54A 126.00 . . no
Ti1 C55 H55A 126.00 . . no
C51 C55 H55A 126.00 . . no
C54 C55 H55A 126.00 . . no
Ti1 C61 H61A 126.00 . . no
C62 C61 H61A 126.00 . . no
C65 C61 H61A 126.00 . . no
Ti1 C62 H62A 126.00 . . no
C61 C62 H62A 126.00 . . no
C63 C62 H62A 126.00 . . no
Ti1 C63 H63A 126.00 . . no
C62 C63 H63A 126.00 . . no
C64 C63 H63A 126.00 . . no
Ti1 C64 H64A 126.00 . . no
C63 C64 H64A 126.00 . . no
C65 C64 H64A 126.00 . . no
Ti1 C65 H65A 126.00 . . no
C61 C65 H65A 126.00 . . no
C64 C65 H65A 126.00 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O11 2.064(2) . yes
Ti1 O21 2.059(2) . yes
Ti1 C51 2.448(2) . yes
Ti1 C52 2.407(3) . yes
Ti1 C53 2.379(3) . yes
Ti1 C54 2.383(2) . yes
Ti1 C55 2.435(2) . yes
Ti1 C61 2.400(2) . yes
Ti1 C62 2.416(2) . yes
Ti1 C63 2.425(3) . yes
Ti1 C64 2.401(2) . yes
Ti1 C65 2.390(2) . yes
Ti2 O11 1.999(2) . yes
Ti2 O21 1.994(2) . yes
Ti2 O31 1.819(2) . yes
Ti2 C41 2.395(3) . yes
Ti2 C42 2.411(3) . yes
Ti2 C43 2.402(2) . yes
Ti2 C44 2.380(2) . yes
Ti2 C45 2.381(3) . yes
O11 C11 1.419(2) . yes
O21 C21 1.424(3) . yes
O31 C31 1.411(3) . yes
C11 C12 1.511(3) . no
C21 C22 1.518(3) . no
C31 C32 1.506(4) . no
C41 C42 1.416(3) . no
C41 C45 1.411(3) . no
C42 C43 1.408(3) . no
C43 C44 1.413(3) . no
C44 C45 1.417(3) . no
C51 C52 1.409(3) . no
C51 C55 1.401(3) . no
C52 C53 1.415(3) . no
C53 C54 1.412(3) . no
C54 C55 1.410(3) . no
C61 C62 1.412(3) . no
C61 C65 1.407(3) . no
C62 C63 1.401(3) . no
C63 C64 1.409(3) . no
C64 C65 1.416(3) . no
C11 H11A 0.9900 . no
C11 H11B 0.9900 . no
C12 H12A 0.9800 . no
C12 H12B 0.9800 . no
C12 H12C 0.9800 . no
C21 H21A 0.9900 . no
C21 H21B 0.9900 . no
C22 H22A 0.9800 . no
C22 H22B 0.9800 . no
C22 H22C 0.9800 . no
C31 H31A 0.9900 . no
C31 H31B 0.9900 . no
C32 H32A 0.9800 . no
C32 H32B 0.9800 . no
C32 H32C 0.9800 . no
C41 H41A 1.0000 . no
C42 H42A 1.0000 . no
C43 H43A 1.0000 . no
C44 H44A 1.0000 . no
C45 H45A 1.0000 . no
C51 H51A 1.0000 . no
C52 H52A 1.0000 . no
C53 H53A 1.0000 . no
C54 H54A 1.0000 . no
C55 H55A 1.0000 . no
C61 H61A 1.0000 . no
C62 H62A 1.0000 . no
C63 H63A 1.0000 . no
C64 H64A 1.0000 . no
C65 H65A 1.0000 . no
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Ti1 O11 Ti2 2.83(6) . . . . no
O21 Ti1 O11 C11 -171.65(15) . . . . no
C51 Ti1 O11 Ti2 109.34(7) . . . . no
C51 Ti1 O11 C11 -65.13(14) . . . . no
C52 Ti1 O11 Ti2 136.80(8) . . . . no
C52 Ti1 O11 C11 -37.67(15) . . . . no
C53 Ti1 O11 Ti2 128.29(9) . . . . no
C53 Ti1 O11 C11 -46.19(17) . . . . no
C54 Ti1 O11 Ti2 82.21(10) . . . . no
C54 Ti1 O11 C11 -92.26(16) . . . . no
C55 Ti1 O11 Ti2 80.15(8) . . . . no
C55 Ti1 O11 C11 -94.33(15) . . . . no
C61 Ti1 O11 Ti2 -134.55(8) . . . . no
C61 Ti1 O11 C11 50.97(16) . . . . no
C62 Ti1 O11 Ti2 -99.60(11) . . . . no
C62 Ti1 O11 C11 85.93(17) . . . . no
C63 Ti1 O11 Ti2 -72.13(9) . . . . no
C63 Ti1 O11 C11 113.40(15) . . . . no
C64 Ti1 O11 Ti2 -88.34(8) . . . . no
C64 Ti1 O11 C11 97.19(15) . . . . no
C65 Ti1 O11 Ti2 -122.82(8) . . . . no
C65 Ti1 O11 C11 62.71(15) . . . . no
O11 Ti1 O21 Ti2 -2.83(6) . . . . no
O11 Ti1 O21 C21 173.25(16) . . . . no
C51 Ti1 O21 Ti2 -78.15(7) . . . . no
C51 Ti1 O21 C21 97.94(16) . . . . no
C52 Ti1 O21 Ti2 -92.57(10) . . . . no
C52 Ti1 O21 C21 83.52(18) . . . . no
C53 Ti1 O21 Ti2 -135.91(8) . . . . no
C53 Ti1 O21 C21 40.18(18) . . . . no
C54 Ti1 O21 Ti2 -133.42(7) . . . . no
C54 Ti1 O21 C21 42.66(16) . . . . no
C55 Ti1 O21 Ti2 -101.14(7) . . . . no
C55 Ti1 O21 C21 74.95(16) . . . . no
C61 Ti1 O21 Ti2 113.55(9) . . . . no
C61 Ti1 O21 C21 -70.36(18) . . . . no
C62 Ti1 O21 Ti2 133.69(8) . . . . no
C62 Ti1 O21 C21 -50.23(17) . . . . no
C63 Ti1 O21 Ti2 112.60(8) . . . . no
C63 Ti1 O21 C21 -71.32(16) . . . . no
C64 Ti1 O21 Ti2 79.46(7) . . . . no
C64 Ti1 O21 C21 -104.45(16) . . . . no
C65 Ti1 O21 Ti2 72.26(9) . . . . no
C65 Ti1 O21 C21 -111.66(16) . . . . no
O11 Ti1 C51 C52 124.88(13) . . . . no
O11 Ti1 C51 C55 -117.95(13) . . . . no
O21 Ti1 C51 C52 -161.41(12) . . . . no
O21 Ti1 C51 C55 -44.24(13) . . . . no
C52 Ti1 C51 C55 117.17(18) . . . . no
C53 Ti1 C51 C52 -38.35(14) . . . . no
C53 Ti1 C51 C55 78.82(14) . . . . no
C54 Ti1 C51 C52 -80.18(14) . . . . no
C54 Ti1 C51 C55 36.99(12) . . . . no
C55 Ti1 C51 C52 -117.17(18) . . . . no
C61 Ti1 C51 C52 9.71(15) . . . . no
C61 Ti1 C51 C55 126.88(12) . . . . no
C62 Ti1 C51 C52 -27.41(17) . . . . no
C62 Ti1 C51 C55 89.76(15) . . . . no
C64 Ti1 C51 C52 80.6(2) . . . . no
C64 Ti1 C51 C55 -162.19(16) . . . . no
C65 Ti1 C51 C52 49.23(15) . . . . no
C65 Ti1 C51 C55 166.40(12) . . . . no
O11 Ti1 C52 C51 -54.63(13) . . . . no
O11 Ti1 C52 C53 -168.85(13) . . . . no
O21 Ti1 C52 C51 25.88(17) . . . . no
O21 Ti1 C52 C53 -88.35(15) . . . . no
C51 Ti1 C52 C53 -114.23(19) . . . . no
C53 Ti1 C52 C51 114.23(19) . . . . no
C54 Ti1 C52 C51 76.92(13) . . . . no
C54 Ti1 C52 C53 -37.31(13) . . . . no
C55 Ti1 C52 C51 36.01(12) . . . . no
C55 Ti1 C52 C53 -78.22(15) . . . . no
C61 Ti1 C52 C51 -171.41(13) . . . . no
C61 Ti1 C52 C53 74.37(14) . . . . no
C62 Ti1 C52 C51 160.62(12) . . . . no
C62 Ti1 C52 C53 46.39(15) . . . . no
C63 Ti1 C52 C51 167.13(12) . . . . no
C63 Ti1 C52 C53 52.90(19) . . . . no
C64 Ti1 C52 C51 -142.74(12) . . . . no
C64 Ti1 C52 C53 103.03(16) . . . . no
C65 Ti1 C52 C51 -141.21(12) . . . . no
C65 Ti1 C52 C53 104.56(14) . . . . no
O11 Ti1 C53 C52 15.01(18) . . . . no
O11 Ti1 C53 C54 -100.83(14) . . . . no
O21 Ti1 C53 C52 120.23(14) . . . . no
O21 Ti1 C53 C54 4.40(16) . . . . no
C51 Ti1 C53 C52 37.60(13) . . . . no
C51 Ti1 C53 C54 -78.24(13) . . . . no
C52 Ti1 C53 C54 -115.83(19) . . . . no
C54 Ti1 C53 C52 115.83(19) . . . . no
C55 Ti1 C53 C52 77.97(14) . . . . no
C55 Ti1 C53 C54 -37.86(12) . . . . no
C61 Ti1 C53 C52 -100.04(15) . . . . no
C61 Ti1 C53 C54 144.13(14) . . . . no
C62 Ti1 C53 C52 -134.69(15) . . . . no
C62 Ti1 C53 C54 109.48(14) . . . . no
C63 Ti1 C53 C52 -144.56(14) . . . . no
C63 Ti1 C53 C54 99.61(14) . . . . no
C64 Ti1 C53 C52 -111.59(15) . . . . no
C64 Ti1 C53 C54 132.58(13) . . . . no
C65 Ti1 C53 C52 -84.24(15) . . . . no
C65 Ti1 C53 C54 159.93(13) . . . . no
O11 Ti1 C54 C53 110.33(13) . . . . no
O11 Ti1 C54 C55 -3.68(16) . . . . no
O21 Ti1 C54 C53 -176.39(13) . . . . no
O21 Ti1 C54 C55 69.61(13) . . . . no
C51 Ti1 C54 C53 77.75(14) . . . . no
C51 Ti1 C54 C55 -36.25(12) . . . . no
C52 Ti1 C54 C53 37.18(13) . . . . no
C52 Ti1 C54 C55 -76.83(14) . . . . no
C53 Ti1 C54 C55 -114.01(19) . . . . no
C55 Ti1 C54 C53 114.01(19) . . . . no
C61 Ti1 C54 C53 -36.22(14) . . . . no
C61 Ti1 C54 C55 -150.23(13) . . . . no
C62 Ti1 C54 C53 -68.46(14) . . . . no
C62 Ti1 C54 C55 177.53(13) . . . . no
C63 Ti1 C54 C53 -95.61(14) . . . . no
C63 Ti1 C54 C55 150.38(13) . . . . no
C64 Ti1 C54 C53 -87.12(18) . . . . no
C64 Ti1 C54 C55 158.88(14) . . . . no
C65 Ti1 C54 C53 -29.86(18) . . . . no
C65 Ti1 C54 C55 -143.86(13) . . . . no
O11 Ti1 C55 C51 60.62(13) . . . . no
O11 Ti1 C55 C54 177.15(13) . . . . no
O21 Ti1 C55 C51 136.23(13) . . . . no
O21 Ti1 C55 C54 -107.25(13) . . . . no
C51 Ti1 C55 C54 116.52(18) . . . . no
C52 Ti1 C55 C51 -36.45(13) . . . . no
C52 Ti1 C55 C54 80.07(14) . . . . no
C53 Ti1 C55 C51 -78.08(14) . . . . no
C53 Ti1 C55 C54 38.45(13) . . . . no
C54 Ti1 C55 C51 -116.52(18) . . . . no
C61 Ti1 C55 C51 -75.42(15) . . . . no
C61 Ti1 C55 C54 41.11(16) . . . . no
C62 Ti1 C55 C51 -119.59(13) . . . . no
C62 Ti1 C55 C54 -3.07(16) . . . . no
C63 Ti1 C55 C51 -162.67(13) . . . . no
C63 Ti1 C55 C54 -46.15(18) . . . . no
C65 Ti1 C55 C51 -29.4(2) . . . . no
C65 Ti1 C55 C54 87.1(2) . . . . no
O11 Ti1 C61 C62 136.75(12) . . . . no
O11 Ti1 C61 C65 21.15(15) . . . . no
O21 Ti1 C61 C62 35.75(16) . . . . no
O21 Ti1 C61 C65 -79.85(15) . . . . no
C51 Ti1 C61 C62 -131.32(13) . . . . no
C51 Ti1 C61 C65 113.08(13) . . . . no
C52 Ti1 C61 C62 -125.93(14) . . . . no
C52 Ti1 C61 C65 118.47(14) . . . . no
C53 Ti1 C61 C62 -91.98(14) . . . . no
C53 Ti1 C61 C65 152.42(15) . . . . no
C54 Ti1 C61 C62 -71.87(14) . . . . no
C54 Ti1 C61 C65 172.53(13) . . . . no
C55 Ti1 C61 C62 -94.25(15) . . . . no
C55 Ti1 C61 C65 150.15(13) . . . . no
C62 Ti1 C61 C65 -115.60(19) . . . . no
C63 Ti1 C61 C62 36.88(13) . . . . no
C63 Ti1 C61 C65 -78.72(14) . . . . no
C64 Ti1 C61 C62 77.86(14) . . . . no
C64 Ti1 C61 C65 -37.74(13) . . . . no
C65 Ti1 C61 C62 115.60(19) . . . . no
O11 Ti1 C62 C61 -65.34(16) . . . . no
O11 Ti1 C62 C63 50.33(18) . . . . no
O21 Ti1 C62 C61 -155.63(12) . . . . no
O21 Ti1 C62 C63 -39.96(15) . . . . no
C51 Ti1 C62 C61 71.75(16) . . . . no
C51 Ti1 C62 C63 -172.58(13) . . . . no
C52 Ti1 C62 C61 56.43(14) . . . . no
C52 Ti1 C62 C63 172.10(14) . . . . no
C53 Ti1 C62 C61 80.94(13) . . . . no
C53 Ti1 C62 C63 -163.39(15) . . . . no
C54 Ti1 C62 C61 113.27(13) . . . . no
C54 Ti1 C62 C63 -131.07(15) . . . . no
C55 Ti1 C62 C61 114.98(13) . . . . no
C55 Ti1 C62 C63 -129.35(14) . . . . no
C61 Ti1 C62 C63 115.7(2) . . . . no
C63 Ti1 C62 C61 -115.7(2) . . . . no
C64 Ti1 C62 C61 -78.77(14) . . . . no
C64 Ti1 C62 C63 36.90(14) . . . . no
C65 Ti1 C62 C61 -37.30(13) . . . . no
C65 Ti1 C62 C63 78.37(15) . . . . no
O11 Ti1 C63 C62 -146.08(13) . . . . no
O11 Ti1 C63 C64 -29.69(14) . . . . no
O21 Ti1 C63 C62 141.83(15) . . . . no
O21 Ti1 C63 C64 -101.78(13) . . . . no
C52 Ti1 C63 C62 -11.4(2) . . . . no
C52 Ti1 C63 C64 104.97(15) . . . . no
C53 Ti1 C63 C62 17.76(16) . . . . no
C53 Ti1 C63 C64 134.14(13) . . . . no
C54 Ti1 C63 C62 55.36(16) . . . . no
C54 Ti1 C63 C64 171.74(13) . . . . no
C55 Ti1 C63 C62 81.50(18) . . . . no
C55 Ti1 C63 C64 -162.12(13) . . . . no
C61 Ti1 C63 C62 -37.40(13) . . . . no
C61 Ti1 C63 C64 78.99(14) . . . . no
C62 Ti1 C63 C64 116.4(2) . . . . no
C64 Ti1 C63 C62 -116.4(2) . . . . no
C65 Ti1 C63 C62 -78.68(15) . . . . no
C65 Ti1 C63 C64 37.71(13) . . . . no
O11 Ti1 C64 C63 152.48(14) . . . . no
O11 Ti1 C64 C65 -92.30(12) . . . . no
O21 Ti1 C64 C63 75.50(13) . . . . no
O21 Ti1 C64 C65 -169.28(12) . . . . no
C51 Ti1 C64 C63 -163.80(16) . . . . no
C51 Ti1 C64 C65 -48.6(2) . . . . no
C52 Ti1 C64 C63 -112.56(15) . . . . no
C52 Ti1 C64 C65 2.66(17) . . . . no
C53 Ti1 C64 C63 -64.22(16) . . . . no
C53 Ti1 C64 C65 51.01(16) . . . . no
C54 Ti1 C64 C63 -14.0(2) . . . . no
C54 Ti1 C64 C65 101.21(16) . . . . no
C61 Ti1 C64 C63 -77.71(14) . . . . no
C61 Ti1 C64 C65 37.51(12) . . . . no
C62 Ti1 C64 C63 -36.57(13) . . . . no
C62 Ti1 C64 C65 78.66(14) . . . . no
C63 Ti1 C64 C65 115.22(18) . . . . no
C65 Ti1 C64 C63 -115.22(18) . . . . no
O11 Ti1 C65 C61 -161.22(14) . . . . no
O11 Ti1 C65 C64 83.78(12) . . . . no
O21 Ti1 C65 C61 127.84(13) . . . . no
O21 Ti1 C65 C64 12.83(14) . . . . no
C51 Ti1 C65 C61 -88.46(15) . . . . no
C51 Ti1 C65 C64 156.53(12) . . . . no
C52 Ti1 C65 C61 -63.09(14) . . . . no
C52 Ti1 C65 C64 -178.10(12) . . . . no
C53 Ti1 C65 C61 -28.17(15) . . . . no
C53 Ti1 C65 C64 -143.17(12) . . . . no
C54 Ti1 C65 C61 -10.99(19) . . . . no
C54 Ti1 C65 C64 -126.00(14) . . . . no
C55 Ti1 C65 C61 -69.0(2) . . . . no
C55 Ti1 C65 C64 175.96(16) . . . . no
C61 Ti1 C65 C64 -115.00(18) . . . . no
C62 Ti1 C65 C61 37.23(13) . . . . no
C62 Ti1 C65 C64 -77.78(13) . . . . no
C63 Ti1 C65 C61 77.77(14) . . . . no
C63 Ti1 C65 C64 -37.23(12) . . . . no
C64 Ti1 C65 C61 115.00(18) . . . . no
O21 Ti2 O11 Ti1 -2.89(6) . . . . no
O21 Ti2 O11 C11 171.45(15) . . . . no
O31 Ti2 O11 Ti1 99.06(7) . . . . no
O31 Ti2 O11 C11 -86.60(15) . . . . no
C41 Ti2 O11 Ti1 -87.83(9) . . . . no
C41 Ti2 O11 C11 86.51(16) . . . . no
C42 Ti2 O11 Ti1 -121.30(13) . . . . no
C42 Ti2 O11 C11 53.0(2) . . . . no
C43 Ti2 O11 Ti1 -158.09(8) . . . . no
C43 Ti2 O11 C11 16.25(18) . . . . no
C44 Ti2 O11 Ti1 -141.27(8) . . . . no
C44 Ti2 O11 C11 33.07(16) . . . . no
C45 Ti2 O11 Ti1 -106.57(8) . . . . no
C45 Ti2 O11 C11 67.77(15) . . . . no
O11 Ti2 O21 Ti1 2.90(6) . . . . no
O11 Ti2 O21 C21 -172.98(17) . . . . no
O31 Ti2 O21 Ti1 -104.27(7) . . . . no
O31 Ti2 O21 C21 79.85(17) . . . . no
C41 Ti2 O21 Ti1 126.19(8) . . . . no
C41 Ti2 O21 C21 -49.69(17) . . . . no
C42 Ti2 O21 Ti1 153.49(7) . . . . no
C42 Ti2 O21 C21 -22.39(18) . . . . no
C43 Ti2 O21 Ti1 144.60(12) . . . . no
C43 Ti2 O21 C21 -31.3(2) . . . . no
C44 Ti2 O21 Ti1 88.12(11) . . . . no
C44 Ti2 O21 C21 -87.75(19) . . . . no
C45 Ti2 O21 Ti1 93.94(8) . . . . no
C45 Ti2 O21 C21 -81.94(17) . . . . no
O11 Ti2 O31 C31 154.6(3) . . . . no
O21 Ti2 O31 C31 -121.2(3) . . . . no
C41 Ti2 O31 C31 -18.1(3) . . . . no
C42 Ti2 O31 C31 -5.9(3) . . . . no
C43 Ti2 O31 C31 27.6(3) . . . . no
C44 Ti2 O31 C31 49.6(3) . . . . no
C45 Ti2 O31 C31 25.7(3) . . . . no
O11 Ti2 C41 C42 -149.76(12) . . . . no
O11 Ti2 C41 C45 -34.63(15) . . . . no
O21 Ti2 C41 C42 131.38(13) . . . . no
O21 Ti2 C41 C45 -113.50(13) . . . . no
O31 Ti2 C41 C42 22.01(16) . . . . no
O31 Ti2 C41 C45 137.13(13) . . . . no
C42 Ti2 C41 C45 115.12(18) . . . . no
C43 Ti2 C41 C42 -36.58(13) . . . . no
C43 Ti2 C41 C45 78.55(14) . . . . no
C44 Ti2 C41 C42 -77.74(14) . . . . no
C44 Ti2 C41 C45 37.38(13) . . . . no
C45 Ti2 C41 C42 -115.12(18) . . . . no
O11 Ti2 C42 C41 55.29(19) . . . . no
O11 Ti2 C42 C43 -61.3(2) . . . . no
O21 Ti2 C42 C41 -54.56(14) . . . . no
O21 Ti2 C42 C43 -171.18(13) . . . . no
O31 Ti2 C42 C41 -162.67(13) . . . . no
O31 Ti2 C42 C43 80.71(14) . . . . no
C41 Ti2 C42 C43 -116.6(2) . . . . no
C43 Ti2 C42 C41 116.6(2) . . . . no
C44 Ti2 C42 C41 79.28(14) . . . . no
C44 Ti2 C42 C43 -37.34(14) . . . . no
C45 Ti2 C42 C41 37.64(13) . . . . no
C45 Ti2 C42 C43 -78.99(15) . . . . no
O11 Ti2 C43 C42 146.60(13) . . . . no
O11 Ti2 C43 C44 30.73(17) . . . . no
O21 Ti2 C43 C42 14.8(2) . . . . no
O21 Ti2 C43 C44 -101.13(17) . . . . no
O31 Ti2 C43 C42 -100.64(14) . . . . no
O31 Ti2 C43 C44 143.48(14) . . . . no
C41 Ti2 C43 C42 36.85(14) . . . . no
C41 Ti2 C43 C44 -79.03(15) . . . . no
C42 Ti2 C43 C44 -115.9(2) . . . . no
C44 Ti2 C43 C42 115.9(2) . . . . no
C45 Ti2 C43 C42 78.07(15) . . . . no
C45 Ti2 C43 C44 -37.81(14) . . . . no
O11 Ti2 C44 C43 -155.17(14) . . . . no
O11 Ti2 C44 C45 89.76(14) . . . . no
O21 Ti2 C44 C43 125.03(14) . . . . no
O21 Ti2 C44 C45 9.96(19) . . . . no
O31 Ti2 C44 C43 -41.57(16) . . . . no
O31 Ti2 C44 C45 -156.64(13) . . . . no
C41 Ti2 C44 C43 77.98(15) . . . . no
C41 Ti2 C44 C45 -37.09(13) . . . . no
C42 Ti2 C44 C43 36.93(14) . . . . no
C42 Ti2 C44 C45 -78.14(15) . . . . no
C43 Ti2 C44 C45 -115.1(2) . . . . no
C45 Ti2 C44 C43 115.1(2) . . . . no
O11 Ti2 C45 C41 151.47(13) . . . . no
O11 Ti2 C45 C44 -92.66(14) . . . . no
O21 Ti2 C45 C41 70.94(13) . . . . no
O21 Ti2 C45 C44 -173.19(13) . . . . no
O31 Ti2 C45 C41 -76.02(18) . . . . no
O31 Ti2 C45 C44 39.9(2) . . . . no
C41 Ti2 C45 C44 115.87(19) . . . . no
C42 Ti2 C45 C41 -37.51(13) . . . . no
C42 Ti2 C45 C44 78.36(14) . . . . no
C43 Ti2 C45 C41 -78.34(14) . . . . no
C43 Ti2 C45 C44 37.53(14) . . . . no
C44 Ti2 C45 C41 -115.87(19) . . . . no
Ti1 O11 C11 C12 -128.21(16) . . . . no
Ti2 O11 C11 C12 58.9(2) . . . . no
Ti1 O21 C21 C22 144.83(15) . . . . no
Ti2 O21 C21 C22 -40.3(2) . . . . no
Ti2 O31 C31 C32 -143.6(2) . . . . no
Ti2 C41 C42 C43 64.10(16) . . . . no
C45 C41 C42 Ti2 -64.72(16) . . . . no
C45 C41 C42 C43 -0.6(3) . . . . no
Ti2 C41 C45 C44 -64.78(16) . . . . no
C42 C41 C45 Ti2 65.55(16) . . . . no
C42 C41 C45 C44 0.8(3) . . . . no
Ti2 C42 C43 C44 64.07(16) . . . . no
C41 C42 C43 Ti2 -63.84(16) . . . . no
C41 C42 C43 C44 0.2(3) . . . . no
Ti2 C43 C44 C45 65.24(15) . . . . no
C42 C43 C44 Ti2 -64.99(16) . . . . no
C42 C43 C44 C45 0.2(3) . . . . no
Ti2 C44 C45 C41 65.26(16) . . . . no
C43 C44 C45 Ti2 -65.89(16) . . . . no
C43 C44 C45 C41 -0.6(3) . . . . no
Ti1 C51 C52 C53 64.93(16) . . . . no
C55 C51 C52 Ti1 -63.79(15) . . . . no
C55 C51 C52 C53 1.1(2) . . . . no
Ti1 C51 C55 C54 -63.03(14) . . . . no
C52 C51 C55 Ti1 62.96(15) . . . . no
C52 C51 C55 C54 -0.1(2) . . . . no
Ti1 C52 C53 C54 65.18(16) . . . . no
C51 C52 C53 Ti1 -66.97(16) . . . . no
C51 C52 C53 C54 -1.8(3) . . . . no
Ti1 C53 C54 C55 67.56(14) . . . . no
C52 C53 C54 Ti1 -65.82(17) . . . . no
C52 C53 C54 C55 1.8(3) . . . . no
Ti1 C54 C55 C51 64.88(14) . . . . no
C53 C54 C55 Ti1 -65.91(15) . . . . no
C53 C54 C55 C51 -1.0(2) . . . . no
Ti1 C61 C62 C63 -65.37(16) . . . . no
C65 C61 C62 Ti1 64.84(14) . . . . no
C65 C61 C62 C63 -0.5(2) . . . . no
Ti1 C61 C65 C64 65.65(13) . . . . no
C62 C61 C65 Ti1 -65.51(15) . . . . no
C62 C61 C65 C64 0.1(2) . . . . no
Ti1 C62 C63 C64 -63.85(15) . . . . no
C61 C62 C63 Ti1 64.57(15) . . . . no
C61 C62 C63 C64 0.7(3) . . . . no
Ti1 C63 C64 C65 -64.96(14) . . . . no
C62 C63 C64 Ti1 64.32(16) . . . . no
C62 C63 C64 C65 -0.6(2) . . . . no
Ti1 C64 C65 C61 -65.69(13) . . . . no
C63 C64 C65 Ti1 65.99(14) . . . . no
C63 C64 C65 C61 0.3(2) . . . . no
