# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Miguel Mena'
'Octavio Gonzalez-del Moral'
'Avelino Martin'
'Maria del Carmen Morales-Varela'
'Cristina Santamaria'

_publ_contact_author_name        'Dr Miguel Mena'
_publ_contact_author_address     
;
Departamento de Quimica Inorganica
Universidad de Alcala
Campus Universitario
Alcala de Henares
Madrid
E 28871
SPAIN
;

_publ_contact_author_email       MIGUEL.MENA@UAH.ES

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Hydrocarbon species \m3-CCH2-, \m3-CCH3 and \m-CHCH3 supported on Ti3O3
;
_publ_requested_category         FM

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2005-01-18 at 15:02:19
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\archive.dat
# CIF files read : import dreduc sortav sortav_a struct

data_6
_database_code_depnum_ccdc_archive 'CCDC 268264'

_audit_creation_date             2005-01-18T15:02:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C40 H63 Cs1 O5 Ti3'
_chemical_formula_sum            'C40 H63 Cs O5 Ti3'
_chemical_formula_weight         900.51
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_space_group_crystal_system orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.396(5)
_cell_length_b                   15.694(5)
_cell_length_c                   20.544(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4319(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    148
_cell_measurement_theta_min      3
_cell_measurement_theta_max      19
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.197
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -1 0.053
9 2 -3 0.076
-1 -1 3 0.173
2 -1 5 0.158
-1 5 1 0.048
-2 -3 -9 0.211
2 -7 1 0.095

_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  1.048

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.083
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_number            22667
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             9605
_reflns_number_gt                5699
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
Scaled and merged with SORTAV
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SIR97 (A. Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+12.9275P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9605
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_restrained_S_all      1.07
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(3)
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cs Cs -0.368 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3220(6) 0.0991(5) 0.2314(4) 0.0340(19) Uani 1 1 d . . .
C2 C 0.4211(7) 0.0519(7) 0.2239(5) 0.043(2) Uani 1 1 d . . .
C41 C -0.2518(10) 0.1249(10) 0.1626(7) 0.103(5) Uani 1 1 d . . .
H41A H -0.3025 0.1623 0.1804 0.123 Uiso 1 1 calc R . .
H41B H -0.2496 0.0733 0.1885 0.123 Uiso 1 1 calc R . .
C42 C -0.2740(11) 0.1046(11) 0.0948(8) 0.109(5) Uani 1 1 d . . .
H42A H -0.3167 0.1478 0.0757 0.131 Uiso 1 1 calc R . .
H42B H -0.3072 0.0498 0.0915 0.131 Uiso 1 1 calc R . .
C43 C -0.1768(14) 0.1023(10) 0.0616(7) 0.104(6) Uani 1 1 d . . .
H43A H -0.183 0.1196 0.0165 0.124 Uiso 1 1 calc R . .
H43B H -0.1476 0.0459 0.0635 0.124 Uiso 1 1 calc R . .
C44 C -0.1154(11) 0.1658(9) 0.1000(8) 0.091(5) Uani 1 1 d . . .
H44A H -0.0459 0.1486 0.1012 0.109 Uiso 1 1 calc R . .
H44B H -0.1196 0.222 0.0805 0.109 Uiso 1 1 calc R . .
C51 C -0.2044(12) 0.1397(10) 0.4012(10) 0.123(6) Uani 1 1 d . . .
H51A H -0.2385 0.1124 0.3652 0.148 Uiso 1 1 calc R . .
H51B H -0.2511 0.176 0.4243 0.148 Uiso 1 1 calc R . .
C52 C -0.1577(15) 0.0738(11) 0.4469(8) 0.108(6) Uani 1 1 d . . .
H52A H -0.2055 0.0559 0.4796 0.129 Uiso 1 1 calc R . .
H52B H -0.1362 0.024 0.4226 0.129 Uiso 1 1 calc R . .
C53 C -0.0741(14) 0.1148(10) 0.4767(7) 0.113(6) Uani 1 1 d . . .
H53A H -0.016 0.0779 0.4774 0.135 Uiso 1 1 calc R . .
H53B H -0.0893 0.133 0.5207 0.135 Uiso 1 1 calc R . .
C54 C -0.0586(14) 0.1909(10) 0.4313(10) 0.135(7) Uani 1 1 d . . .
H54A H -0.0714 0.2432 0.4551 0.161 Uiso 1 1 calc R . .
H54B H 0.0103 0.192 0.4168 0.161 Uiso 1 1 calc R . .
C11 C 0.1131(7) -0.0688(5) 0.2983(4) 0.033(2) Uani 1 1 d . . .
C12 C 0.0450(5) -0.0476(4) 0.2506(4) 0.0318(18) Uani 1 1 d . . .
C13 C 0.0907(7) -0.0641(6) 0.1879(4) 0.035(2) Uani 1 1 d . . .
C14 C 0.1869(7) -0.0907(5) 0.1994(4) 0.037(2) Uani 1 1 d . . .
C15 C 0.2032(6) -0.0960(5) 0.2675(4) 0.035(2) Uani 1 1 d . . .
C16 C 0.0993(8) -0.0636(6) 0.3706(4) 0.057(3) Uani 1 1 d . . .
H16A H 0.1592 -0.0821 0.3919 0.085 Uiso 1 1 calc R . .
H16B H 0.0447 -0.0996 0.3834 0.085 Uiso 1 1 calc R . .
H16C H 0.085 -0.0058 0.3827 0.085 Uiso 1 1 calc R . .
C17 C -0.0615(6) -0.0166(6) 0.2622(6) 0.061(3) Uani 1 1 d . . .
H17A H -0.0936 -0.0067 0.2212 0.091 Uiso 1 1 calc R . .
H17B H -0.0599 0.0354 0.2868 0.091 Uiso 1 1 calc R . .
H17C H -0.0979 -0.0591 0.2861 0.091 Uiso 1 1 calc R . .
C18 C 0.0419(8) -0.0516(7) 0.1227(4) 0.059(3) Uani 1 1 d . . .
H18A H -0.0257 -0.033 0.1288 0.089 Uiso 1 1 calc R . .
H18B H 0.0422 -0.1045 0.0991 0.089 Uiso 1 1 calc R . .
H18C H 0.078 -0.0094 0.0984 0.089 Uiso 1 1 calc R . .
C19 C 0.2589(8) -0.1164(6) 0.1470(5) 0.060(3) Uani 1 1 d . . .
H19A H 0.3215 -0.132 0.1664 0.09 Uiso 1 1 calc R . .
H19B H 0.2689 -0.0695 0.1177 0.09 Uiso 1 1 calc R . .
H19C H 0.2324 -0.1641 0.1235 0.09 Uiso 1 1 calc R . .
C20 C 0.2969(7) -0.1275(6) 0.3011(5) 0.055(3) Uani 1 1 d . . .
H20A H 0.3461 -0.1419 0.269 0.082 Uiso 1 1 calc R . .
H20B H 0.2813 -0.1771 0.3266 0.082 Uiso 1 1 calc R . .
H20C H 0.3225 -0.0836 0.329 0.082 Uiso 1 1 calc R . .
C21 C 0.2514(6) 0.1892(6) 0.0530(3) 0.033(2) Uani 1 1 d . . .
C22 C 0.2259(7) 0.2721(6) 0.0752(4) 0.040(2) Uani 1 1 d . . .
C23 C 0.3112(8) 0.3059(6) 0.1066(4) 0.045(2) Uani 1 1 d . . .
C24 C 0.3867(6) 0.2438(7) 0.1048(4) 0.042(2) Uani 1 1 d . . .
C25 C 0.3501(7) 0.1721(7) 0.0728(4) 0.042(2) Uani 1 1 d . . .
C26 C 0.1824(8) 0.1291(7) 0.0157(4) 0.059(3) Uani 1 1 d . . .
H26A H 0.1196 0.1568 0.008 0.089 Uiso 1 1 calc R . .
H26B H 0.1717 0.0783 0.0407 0.089 Uiso 1 1 calc R . .
H26C H 0.2125 0.1145 -0.0252 0.089 Uiso 1 1 calc R . .
C27 C 0.1250(7) 0.3142(7) 0.0679(5) 0.062(3) Uani 1 1 d . . .
H27A H 0.0811 0.2772 0.0442 0.093 Uiso 1 1 calc R . .
H27B H 0.1324 0.367 0.0447 0.093 Uiso 1 1 calc R . .
H27C H 0.0974 0.3253 0.1102 0.093 Uiso 1 1 calc R . .
C28 C 0.3175(9) 0.3937(6) 0.1360(5) 0.065(3) Uani 1 1 d . . .
H28A H 0.2547 0.4224 0.1307 0.098 Uiso 1 1 calc R . .
H28B H 0.369 0.4256 0.1146 0.098 Uiso 1 1 calc R . .
H28C H 0.3327 0.3891 0.1815 0.098 Uiso 1 1 calc R . .
C29 C 0.4920(7) 0.2546(7) 0.1297(4) 0.069(3) Uani 1 1 d . . .
H29A H 0.5289 0.203 0.1225 0.103 Uiso 1 1 calc R . .
H29B H 0.4903 0.2669 0.1755 0.103 Uiso 1 1 calc R . .
H29C H 0.5237 0.3007 0.107 0.103 Uiso 1 1 calc R . .
C30 C 0.4073(8) 0.0929(7) 0.0544(5) 0.066(3) Uani 1 1 d . . .
H30A H 0.4726 0.0948 0.0737 0.099 Uiso 1 1 calc R . .
H30B H 0.4136 0.0899 0.0079 0.099 Uiso 1 1 calc R . .
H30C H 0.3723 0.0435 0.0699 0.099 Uiso 1 1 calc R . .
C31 C 0.3710(8) 0.2895(6) 0.3578(5) 0.049(3) Uani 1 1 d . . .
C32 C 0.2851(8) 0.2744(6) 0.3953(4) 0.047(3) Uani 1 1 d . . .
C33 C 0.2953(8) 0.1870(7) 0.4207(4) 0.049(3) Uani 1 1 d . . .
C34 C 0.3822(8) 0.1538(7) 0.3960(5) 0.050(3) Uani 1 1 d . . .
C35 C 0.4288(8) 0.2179(7) 0.3579(5) 0.061(3) Uani 1 1 d . . .
C36 C 0.3949(9) 0.3726(7) 0.3245(5) 0.077(4) Uani 1 1 d . . .
H36A H 0.3418 0.4125 0.3321 0.116 Uiso 1 1 calc R . .
H36B H 0.4019 0.3632 0.2785 0.116 Uiso 1 1 calc R . .
H36C H 0.4561 0.3951 0.3416 0.116 Uiso 1 1 calc R . .
C37 C 0.1971(9) 0.3324(8) 0.4069(6) 0.084(4) Uani 1 1 d . . .
H37A H 0.1498 0.3044 0.4348 0.126 Uiso 1 1 calc R . .
H37B H 0.1659 0.3458 0.3661 0.126 Uiso 1 1 calc R . .
H37C H 0.2195 0.384 0.4273 0.126 Uiso 1 1 calc R . .
C38 C 0.2206(9) 0.1434(8) 0.4647(5) 0.071(4) Uani 1 1 d . . .
H38A H 0.1673 0.1822 0.4746 0.107 Uiso 1 1 calc R . .
H38B H 0.2531 0.1263 0.5042 0.107 Uiso 1 1 calc R . .
H38C H 0.1941 0.0941 0.443 0.107 Uiso 1 1 calc R . .
C39 C 0.4239(9) 0.0663(7) 0.4137(6) 0.070(3) Uani 1 1 d . . .
H39A H 0.4853 0.0569 0.3907 0.105 Uiso 1 1 calc R . .
H39B H 0.3765 0.023 0.4019 0.105 Uiso 1 1 calc R . .
H39C H 0.4361 0.0638 0.4597 0.105 Uiso 1 1 calc R . .
C40 C 0.5311(7) 0.2072(8) 0.3275(6) 0.081(4) Uani 1 1 d . . .
H40A H 0.5545 0.1502 0.3348 0.121 Uiso 1 1 calc R . .
H40B H 0.5768 0.247 0.3468 0.121 Uiso 1 1 calc R . .
H40C H 0.5268 0.2177 0.2815 0.121 Uiso 1 1 calc R . .
O1 O -0.1562(6) 0.1663(6) 0.1628(5) 0.094(3) Uani 1 1 d . . .
O2 O -0.1193(9) 0.1876(8) 0.3789(6) 0.113(4) Uani 1 1 d . . .
O12 O 0.1357(4) 0.1233(4) 0.1709(2) 0.0281(13) Uani 1 1 d . . .
O13 O 0.1579(4) 0.1174(4) 0.3157(2) 0.0310(14) Uani 1 1 d . . .
O23 O 0.2371(3) 0.2625(3) 0.2404(2) 0.0325(11) Uani 1 1 d . . .
Ti1 Ti 0.17558(9) 0.05320(7) 0.23988(7) 0.0248(3) Uani 1 1 d . . .
Ti2 Ti 0.25143(11) 0.18847(10) 0.17029(6) 0.0271(3) Uani 1 1 d . . .
Ti3 Ti 0.27284(11) 0.18320(10) 0.30367(7) 0.0298(3) Uani 1 1 d . . .
Cs1 Cs -0.00493(4) 0.24160(3) 0.25646(2) 0.04176(14) Uani 1 1 d . . .
H2A H 0.440(8) 0.032(8) 0.260(7) 0.11(5) Uiso 1 1 d . . .
H2B H 0.420(8) -0.002(8) 0.193(5) 0.10(4) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.032(4) 0.032(4) 0.039(5) 0.001(4) 0.002(4) 0.000(3)
C2 0.024(5) 0.052(6) 0.053(7) 0.000(5) 0.002(4) 0.011(4)
C41 0.062(9) 0.132(13) 0.115(12) -0.023(10) -0.021(9) -0.001(9)
C42 0.069(10) 0.140(14) 0.118(12) -0.036(11) -0.006(9) -0.013(10)
C43 0.144(16) 0.075(10) 0.091(10) -0.006(8) -0.054(11) 0.027(11)
C44 0.092(11) 0.059(9) 0.121(12) 0.030(9) -0.018(10) -0.020(8)
C51 0.080(12) 0.079(11) 0.21(2) -0.005(12) -0.011(12) -0.002(9)
C52 0.130(15) 0.097(13) 0.096(12) -0.017(10) 0.033(11) -0.020(12)
C53 0.167(17) 0.088(11) 0.084(10) 0.013(9) 0.055(11) 0.027(11)
C54 0.131(16) 0.078(11) 0.19(2) 0.043(13) 0.027(15) -0.010(11)
C11 0.049(6) 0.016(4) 0.034(5) 0.007(4) 0.001(4) -0.008(4)
C12 0.033(4) 0.020(3) 0.043(5) 0.000(4) 0.003(4) -0.005(3)
C13 0.052(6) 0.019(5) 0.033(5) -0.002(4) -0.013(4) -0.011(4)
C14 0.052(6) 0.021(4) 0.038(5) -0.003(4) 0.006(4) 0.007(4)
C15 0.045(5) 0.019(4) 0.041(5) -0.001(4) 0.000(4) 0.001(3)
C16 0.092(8) 0.037(6) 0.042(6) 0.010(5) 0.017(6) -0.022(6)
C17 0.035(5) 0.049(5) 0.099(8) 0.015(7) 0.000(6) -0.003(4)
C18 0.081(8) 0.051(6) 0.045(6) 0.014(5) -0.022(5) -0.018(6)
C19 0.079(8) 0.038(5) 0.063(6) -0.018(5) 0.027(6) -0.006(6)
C20 0.061(7) 0.034(5) 0.069(7) 0.010(5) -0.016(6) 0.007(5)
C21 0.034(5) 0.044(5) 0.022(4) 0.012(4) 0.005(4) -0.007(4)
C22 0.045(5) 0.036(5) 0.040(5) 0.021(4) 0.007(4) 0.004(4)
C23 0.057(7) 0.044(6) 0.035(5) 0.014(4) 0.003(5) -0.017(5)
C24 0.038(5) 0.054(6) 0.034(5) 0.006(5) 0.009(4) -0.009(5)
C25 0.035(5) 0.066(7) 0.024(5) 0.010(5) 0.013(4) 0.003(5)
C26 0.068(7) 0.075(8) 0.035(5) -0.008(5) -0.004(5) -0.021(6)
C27 0.059(7) 0.067(7) 0.060(7) 0.020(6) 0.004(5) 0.027(6)
C28 0.093(9) 0.040(6) 0.062(7) 0.012(5) 0.007(6) -0.013(6)
C29 0.046(6) 0.092(8) 0.068(6) 0.012(7) 0.005(6) -0.020(8)
C30 0.067(8) 0.078(8) 0.054(7) -0.005(6) 0.022(6) 0.024(6)
C31 0.064(7) 0.044(6) 0.040(6) -0.006(5) -0.016(5) -0.020(5)
C32 0.054(6) 0.046(6) 0.041(5) -0.012(4) -0.019(5) 0.006(5)
C33 0.063(7) 0.053(6) 0.032(5) -0.003(5) -0.011(5) -0.022(6)
C34 0.056(7) 0.049(6) 0.044(6) 0.009(5) -0.018(5) -0.014(5)
C35 0.049(7) 0.067(8) 0.069(7) 0.005(6) -0.039(6) -0.013(6)
C36 0.110(10) 0.053(7) 0.068(8) 0.007(6) -0.038(7) -0.034(7)
C37 0.086(9) 0.090(9) 0.075(8) -0.040(7) -0.014(7) 0.009(8)
C38 0.094(9) 0.081(9) 0.039(6) 0.003(6) -0.003(6) -0.034(8)
C39 0.078(9) 0.058(7) 0.073(8) 0.022(6) -0.036(7) 0.000(6)
C40 0.039(6) 0.099(10) 0.104(9) 0.006(8) -0.014(6) -0.028(6)
O1 0.063(6) 0.095(7) 0.124(8) -0.041(6) -0.023(6) -0.019(5)
O2 0.091(8) 0.126(10) 0.121(9) 0.047(8) 0.024(7) 0.005(8)
O12 0.034(3) 0.020(3) 0.030(3) -0.001(2) 0.001(3) 0.003(2)
O13 0.034(3) 0.030(3) 0.029(3) 0.003(2) 0.000(3) -0.003(3)
O23 0.036(3) 0.023(2) 0.038(3) 0.006(3) 0.000(3) -0.004(2)
Ti1 0.0268(7) 0.0208(6) 0.0268(7) 0.0013(7) -0.0001(6) 0.0008(5)
Ti2 0.0272(8) 0.0262(8) 0.0279(7) 0.0040(6) 0.0017(6) -0.0007(7)
Ti3 0.0323(9) 0.0273(8) 0.0299(8) 0.0023(7) -0.0051(6) -0.0051(7)
Cs1 0.0395(2) 0.0287(2) 0.0571(3) -0.0042(3) 0.0010(3) 0.0066(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.528(11) . ?
C1 Ti3 2.093(8) . ?
C1 Ti1 2.097(8) . ?
C1 Ti2 2.106(8) . ?
C41 O1 1.436(14) . ?
C41 C42 1.460(17) . ?
C42 C43 1.469(19) . ?
C43 C44 1.514(19) . ?
C44 O1 1.402(15) . ?
C44 Cs1 3.733(15) . ?
C51 O2 1.440(17) . ?
C51 C52 1.53(2) . ?
C52 C53 1.43(2) . ?
C53 C54 1.530(19) . ?
C54 O2 1.349(19) . ?
C54 Cs1 3.748(19) . ?
C11 C12 1.379(11) . ?
C11 C15 1.427(11) . ?
C11 C16 1.498(11) . ?
C11 Ti1 2.410(8) . ?
C11 Cs1 3.495(8) 4_545 ?
C12 C13 1.451(12) . ?
C12 C17 1.525(10) . ?
C12 Ti1 2.369(7) . ?
C12 Cs1 3.355(6) 4_545 ?
C13 C14 1.375(12) . ?
C13 C18 1.504(11) . ?
C13 Ti1 2.413(8) . ?
C13 Cs1 3.453(9) 4_545 ?
C14 C15 1.419(12) . ?
C14 C19 1.500(12) . ?
C14 Ti1 2.412(8) . ?
C14 Cs1 3.700(9) 4_545 ?
C15 C20 1.515(11) . ?
C15 Ti1 2.438(8) . ?
C15 Cs1 3.714(8) 4_545 ?
C21 C25 1.409(12) . ?
C21 C22 1.420(12) . ?
C21 C26 1.527(12) . ?
C21 Ti2 2.409(7) . ?
C22 C23 1.415(12) . ?
C22 C27 1.512(12) . ?
C22 Ti2 2.379(8) . ?
C23 C24 1.405(13) . ?
C23 C28 1.508(13) . ?
C23 Ti2 2.398(9) . ?
C24 C25 1.392(13) . ?
C24 C29 1.510(12) . ?
C24 Ti2 2.418(8) . ?
C25 C30 1.509(13) . ?
C25 Ti2 2.412(8) . ?
C31 C35 1.365(14) . ?
C31 C32 1.405(14) . ?
C31 C36 1.507(13) . ?
C31 Ti3 2.398(9) . ?
C32 C33 1.474(13) . ?
C32 C37 1.509(14) . ?
C32 Ti3 2.371(9) . ?
C33 C34 1.372(14) . ?
C33 C38 1.512(13) . ?
C33 Ti3 2.423(9) . ?
C34 C35 1.419(14) . ?
C34 C39 1.527(14) . ?
C34 Ti3 2.441(9) . ?
C35 C40 1.516(15) . ?
C35 Ti3 2.429(9) . ?
O1 Cs1 3.034(8) . ?
O2 Cs1 3.065(10) . ?
O12 Ti2 1.857(6) . ?
O12 Ti1 1.872(6) . ?
O12 Cs1 3.175(5) . ?
O13 Ti1 1.870(5) . ?
O13 Ti3 1.870(6) . ?
O13 Cs1 3.168(6) . ?
O23 Ti3 1.861(5) . ?
O23 Ti2 1.861(5) . ?
O23 Cs1 3.275(5) . ?
Ti1 Ti3 2.753(2) . ?
Ti1 Ti2 2.754(2) . ?
Ti1 Cs1 3.8348(16) . ?
Ti2 Ti3 2.756(2) . ?
Ti2 Cs1 3.9526(19) . ?
Ti3 Cs1 3.953(2) . ?
Cs1 C12 3.355(6) 4 ?
Cs1 C13 3.453(9) 4 ?
Cs1 C11 3.495(8) 4 ?
Cs1 C14 3.700(9) 4 ?
Cs1 C15 3.714(8) 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
C2 C1 Ti3 130.6(6) . . ?
C2 C1 Ti1 130.9(6) . . ?
Ti3 C1 Ti1 82.1(3) . . ?
C2 C1 Ti2 130.7(6) . . ?
Ti3 C1 Ti2 82.1(3) . . ?
Ti1 C1 Ti2 81.9(3) . . ?
O1 C41 C42 106.5(12) . . ?
C41 C42 C43 105.5(12) . . ?
C42 C43 C44 103.0(13) . . ?
O1 C44 C43 105.7(12) . . ?
O1 C44 Cs1 50.2(6) . . ?
C43 C44 Cs1 150.9(10) . . ?
O2 C51 C52 103.0(13) . . ?
C53 C52 C51 106.1(15) . . ?
C52 C53 C54 101.3(15) . . ?
O2 C54 C53 112.0(15) . . ?
O2 C54 Cs1 50.2(8) . . ?
C53 C54 Cs1 140.9(11) . . ?
C12 C11 C15 108.5(7) . . ?
C12 C11 C16 127.5(9) . . ?
C15 C11 C16 124.0(8) . . ?
C12 C11 Ti1 71.6(4) . . ?
C15 C11 Ti1 73.9(5) . . ?
C16 C11 Ti1 119.5(6) . . ?
C12 C11 Cs1 72.7(4) . 4_545 ?
C15 C11 Cs1 87.3(5) . 4_545 ?
C16 C11 Cs1 108.3(5) . 4_545 ?
Ti1 C11 Cs1 131.3(3) . 4_545 ?
C11 C12 C13 108.0(7) . . ?
C11 C12 C17 125.8(9) . . ?
C13 C12 C17 126.2(9) . . ?
C11 C12 Ti1 74.9(5) . . ?
C13 C12 Ti1 74.0(4) . . ?
C17 C12 Ti1 119.5(5) . . ?
C11 C12 Cs1 84.2(4) . 4_545 ?
C13 C12 Cs1 81.5(4) . 4_545 ?
C17 C12 Cs1 99.9(4) . 4_545 ?
Ti1 C12 Cs1 140.6(3) . 4_545 ?
C14 C13 C12 107.3(7) . . ?
C14 C13 C18 126.9(9) . . ?
C12 C13 C18 125.8(9) . . ?
C14 C13 Ti1 73.4(5) . . ?
C12 C13 Ti1 70.7(4) . . ?
C18 C13 Ti1 120.0(6) . . ?
C14 C13 Cs1 89.2(5) . 4_545 ?
C12 C13 Cs1 73.9(4) . 4_545 ?
C18 C13 Cs1 105.4(5) . 4_545 ?
Ti1 C13 Cs1 133.2(3) . 4_545 ?
C13 C14 C15 109.3(8) . . ?
C13 C14 C19 124.1(8) . . ?
C15 C14 C19 126.4(9) . . ?
C13 C14 Ti1 73.5(5) . . ?
C15 C14 Ti1 74.0(5) . . ?
C19 C14 Ti1 122.6(6) . . ?
C13 C14 Cs1 68.9(5) . 4_545 ?
C15 C14 Cs1 79.5(5) . 4_545 ?
C19 C14 Cs1 114.1(5) . 4_545 ?
Ti1 C14 Cs1 122.7(3) . 4_545 ?
C14 C15 C11 106.8(8) . . ?
C14 C15 C20 126.5(8) . . ?
C11 C15 C20 126.6(8) . . ?
C14 C15 Ti1 72.0(5) . . ?
C11 C15 Ti1 71.8(5) . . ?
C20 C15 Ti1 123.0(6) . . ?
C14 C15 Cs1 78.4(6) . 4_545 ?
C11 C15 Cs1 70.1(5) . 4_545 ?
C20 C15 Cs1 115.4(5) . 4_545 ?
Ti1 C15 Cs1 121.3(3) . 4_545 ?
C25 C21 C22 107.9(8) . . ?
C25 C21 C26 126.5(9) . . ?
C22 C21 C26 125.5(9) . . ?
C25 C21 Ti2 73.2(4) . . ?
C22 C21 Ti2 71.6(4) . . ?
C26 C21 Ti2 120.0(6) . . ?
C21 C22 C23 107.1(8) . . ?
C21 C22 C27 125.7(9) . . ?
C23 C22 C27 127.1(9) . . ?
C21 C22 Ti2 73.9(4) . . ?
C23 C22 Ti2 73.5(5) . . ?
C27 C22 Ti2 116.8(6) . . ?
C24 C23 C22 108.1(8) . . ?
C24 C23 C28 127.2(9) . . ?
C22 C23 C28 124.8(10) . . ?
C24 C23 Ti2 73.8(5) . . ?
C22 C23 Ti2 72.0(5) . . ?
C28 C23 Ti2 120.1(6) . . ?
C25 C24 C23 108.6(8) . . ?
C25 C24 C29 125.5(10) . . ?
C23 C24 C29 125.9(10) . . ?
C25 C24 Ti2 73.0(5) . . ?
C23 C24 Ti2 72.2(5) . . ?
C29 C24 Ti2 123.5(6) . . ?
C24 C25 C21 108.3(9) . . ?
C24 C25 C30 127.2(9) . . ?
C21 C25 C30 124.2(10) . . ?
C24 C25 Ti2 73.5(5) . . ?
C21 C25 Ti2 72.9(4) . . ?
C30 C25 Ti2 125.1(6) . . ?
C35 C31 C32 109.0(9) . . ?
C35 C31 C36 126.4(11) . . ?
C32 C31 C36 124.6(10) . . ?
C35 C31 Ti3 74.9(5) . . ?
C32 C31 Ti3 71.8(5) . . ?
C36 C31 Ti3 120.5(6) . . ?
C31 C32 C33 105.9(9) . . ?
C31 C32 C37 128.7(10) . . ?
C33 C32 C37 125.3(11) . . ?
C31 C32 Ti3 73.9(5) . . ?
C33 C32 Ti3 74.1(5) . . ?
C37 C32 Ti3 115.9(6) . . ?
C34 C33 C32 107.6(9) . . ?
C34 C33 C38 127.6(10) . . ?
C32 C33 C38 124.8(11) . . ?
C34 C33 Ti3 74.3(5) . . ?
C32 C33 Ti3 70.2(4) . . ?
C38 C33 Ti3 120.0(6) . . ?
C33 C34 C35 107.9(10) . . ?
C33 C34 C39 124.3(10) . . ?
C35 C34 C39 127.5(10) . . ?
C33 C34 Ti3 72.9(6) . . ?
C35 C34 Ti3 72.6(5) . . ?
C39 C34 Ti3 125.1(7) . . ?
C31 C35 C34 109.6(10) . . ?
C31 C35 C40 127.1(11) . . ?
C34 C35 C40 123.1(10) . . ?
C31 C35 Ti3 72.3(5) . . ?
C34 C35 Ti3 73.5(6) . . ?
C40 C35 Ti3 124.3(7) . . ?
C44 O1 C41 110.0(10) . . ?
C44 O1 Cs1 109.0(7) . . ?
C41 O1 Cs1 140.8(9) . . ?
C54 O2 C51 104.0(13) . . ?
C54 O2 Cs1 110.1(10) . . ?
C51 O2 Cs1 143.2(12) . . ?
Ti2 O12 Ti1 95.2(3) . . ?
Ti2 O12 Cs1 100.2(2) . . ?
Ti1 O12 Cs1 95.4(2) . . ?
Ti1 O13 Ti3 94.8(2) . . ?
Ti1 O13 Cs1 95.68(19) . . ?
Ti3 O13 Cs1 100.2(2) . . ?
Ti3 O23 Ti2 95.6(2) . . ?
Ti3 O23 Cs1 96.76(17) . . ?
Ti2 O23 Cs1 96.75(17) . . ?
O13 Ti1 O12 106.1(2) . . ?
O13 Ti1 C1 90.1(3) . . ?
O12 Ti1 C1 90.1(3) . . ?
O13 Ti1 C12 100.9(3) . . ?
O12 Ti1 C12 104.6(3) . . ?
C1 Ti1 C12 158.1(3) . . ?
O13 Ti1 C14 143.1(3) . . ?
O12 Ti1 C14 107.9(3) . . ?
C1 Ti1 C14 103.5(3) . . ?
C12 Ti1 C14 56.8(3) . . ?
O13 Ti1 C13 136.1(3) . . ?
O12 Ti1 C13 88.8(3) . . ?
C1 Ti1 C13 131.8(3) . . ?
C12 Ti1 C13 35.3(3) . . ?
C14 Ti1 C13 33.1(3) . . ?
O13 Ti1 C11 88.3(3) . . ?
O12 Ti1 C11 138.2(3) . . ?
C1 Ti1 C11 129.7(3) . . ?
C12 Ti1 C11 33.5(3) . . ?
C14 Ti1 C11 56.6(3) . . ?
C13 Ti1 C11 56.7(3) . . ?
O13 Ti1 C15 110.1(3) . . ?
O12 Ti1 C15 141.7(3) . . ?
C1 Ti1 C15 102.0(3) . . ?
C12 Ti1 C15 56.5(3) . . ?
C14 Ti1 C15 34.0(3) . . ?
C13 Ti1 C15 56.1(3) . . ?
C11 Ti1 C15 34.2(3) . . ?
O13 Ti1 Ti3 42.61(18) . . ?
O12 Ti1 Ti3 93.40(18) . . ?
C1 Ti1 Ti3 48.9(2) . . ?
C12 Ti1 Ti3 143.1(2) . . ?
C14 Ti1 Ti3 145.9(2) . . ?
C13 Ti1 Ti3 177.7(2) . . ?
C11 Ti1 Ti3 121.1(2) . . ?
C15 Ti1 Ti3 122.0(2) . . ?
O13 Ti1 Ti2 93.64(18) . . ?
O12 Ti1 Ti2 42.19(18) . . ?
C1 Ti1 Ti2 49.2(2) . . ?
C12 Ti1 Ti2 146.7(2) . . ?
C14 Ti1 Ti2 121.3(2) . . ?
C13 Ti1 Ti2 122.2(2) . . ?
C11 Ti1 Ti2 177.8(2) . . ?
C15 Ti1 Ti2 143.7(2) . . ?
Ti3 Ti1 Ti2 60.07(5) . . ?
O13 Ti1 Cs1 55.29(17) . . ?
O12 Ti1 Cs1 55.51(16) . . ?
C1 Ti1 Cs1 109.4(2) . . ?
C12 Ti1 Cs1 92.35(17) . . ?
C14 Ti1 Cs1 142.4(2) . . ?
C13 Ti1 Cs1 109.3(2) . . ?
C11 Ti1 Cs1 110.5(2) . . ?
C15 Ti1 Cs1 144.6(2) . . ?
Ti3 Ti1 Cs1 71.62(5) . . ?
Ti2 Ti1 Cs1 71.60(5) . . ?
O12 Ti2 O23 104.6(2) . . ?
O12 Ti2 C1 90.2(3) . . ?
O23 Ti2 C1 90.0(3) . . ?
O12 Ti2 C22 100.9(3) . . ?
O23 Ti2 C22 106.1(3) . . ?
C1 Ti2 C22 157.2(3) . . ?
O12 Ti2 C23 134.9(3) . . ?
O23 Ti2 C23 88.7(3) . . ?
C1 Ti2 C23 133.4(3) . . ?
C22 Ti2 C23 34.5(3) . . ?
O12 Ti2 C21 90.6(3) . . ?
O23 Ti2 C21 140.5(3) . . ?
C1 Ti2 C21 126.8(3) . . ?
C22 Ti2 C21 34.5(3) . . ?
C23 Ti2 C21 56.7(3) . . ?
O12 Ti2 C25 113.9(3) . . ?
O23 Ti2 C25 140.0(3) . . ?
C1 Ti2 C25 100.2(3) . . ?
C22 Ti2 C25 57.0(3) . . ?
C23 Ti2 C25 56.4(3) . . ?
C21 Ti2 C25 34.0(3) . . ?
O12 Ti2 C24 145.8(3) . . ?
O23 Ti2 C24 106.5(3) . . ?
C1 Ti2 C24 103.5(3) . . ?
C22 Ti2 C24 56.8(3) . . ?
C23 Ti2 C24 33.9(3) . . ?
C21 Ti2 C24 56.1(3) . . ?
C25 Ti2 C24 33.5(3) . . ?
O12 Ti2 Ti1 42.60(17) . . ?
O23 Ti2 Ti1 92.34(15) . . ?
C1 Ti2 Ti1 48.9(2) . . ?
C22 Ti2 Ti1 143.0(2) . . ?
C23 Ti2 Ti1 177.5(2) . . ?
C21 Ti2 Ti1 121.5(2) . . ?
C25 Ti2 Ti1 123.4(3) . . ?
C24 Ti2 Ti1 147.4(3) . . ?
O12 Ti2 Ti3 93.62(17) . . ?
O23 Ti2 Ti3 42.23(14) . . ?
C1 Ti2 Ti3 48.8(2) . . ?
C22 Ti2 Ti3 148.0(2) . . ?
C23 Ti2 Ti3 122.1(2) . . ?
C21 Ti2 Ti3 173.9(2) . . ?
C25 Ti2 Ti3 139.9(2) . . ?
C24 Ti2 Ti3 119.1(2) . . ?
Ti1 Ti2 Ti3 59.94(5) . . ?
O12 Ti2 Cs1 52.23(17) . . ?
O23 Ti2 Cs1 55.37(14) . . ?
C1 Ti2 Cs1 105.3(2) . . ?
C22 Ti2 Cs1 97.3(2) . . ?
C23 Ti2 Cs1 111.9(3) . . ?
C21 Ti2 Cs1 116.5(2) . . ?
C25 Ti2 Cs1 150.5(2) . . ?
C24 Ti2 Cs1 145.6(3) . . ?
Ti1 Ti2 Cs1 67.01(4) . . ?
Ti3 Ti2 Cs1 69.60(5) . . ?
O23 Ti3 O13 104.4(2) . . ?
O23 Ti3 C1 90.4(3) . . ?
O13 Ti3 C1 90.3(3) . . ?
O23 Ti3 C32 99.7(3) . . ?
O13 Ti3 C32 106.6(3) . . ?
C1 Ti3 C32 157.3(3) . . ?
O23 Ti3 C31 90.0(3) . . ?
O13 Ti3 C31 140.8(3) . . ?
C1 Ti3 C31 126.5(3) . . ?
C32 Ti3 C31 34.3(3) . . ?
O23 Ti3 C33 135.0(3) . . ?
O13 Ti3 C33 89.2(3) . . ?
C1 Ti3 C33 132.9(4) . . ?
C32 Ti3 C33 35.8(3) . . ?
C31 Ti3 C33 56.9(3) . . ?
O23 Ti3 C35 113.0(3) . . ?
O13 Ti3 C35 140.5(3) . . ?
C1 Ti3 C35 101.3(4) . . ?
C32 Ti3 C35 56.0(4) . . ?
C31 Ti3 C35 32.8(3) . . ?
C33 Ti3 C35 55.4(4) . . ?
O23 Ti3 C34 145.4(3) . . ?
O13 Ti3 C34 106.7(3) . . ?
C1 Ti3 C34 104.1(3) . . ?
C32 Ti3 C34 57.0(3) . . ?
C31 Ti3 C34 56.1(3) . . ?
C33 Ti3 C34 32.8(3) . . ?
C35 Ti3 C34 33.9(3) . . ?
O23 Ti3 Ti1 92.37(15) . . ?
O13 Ti3 Ti1 42.60(16) . . ?
C1 Ti3 Ti1 49.0(2) . . ?
C32 Ti3 Ti1 149.1(3) . . ?
C31 Ti3 Ti1 174.9(3) . . ?
C33 Ti3 Ti1 123.3(2) . . ?
C35 Ti3 Ti1 142.3(3) . . ?
C34 Ti3 Ti1 120.9(2) . . ?
O23 Ti3 Ti2 42.22(15) . . ?
O13 Ti3 Ti2 93.56(16) . . ?
C1 Ti3 Ti2 49.2(2) . . ?
C32 Ti3 Ti2 141.1(2) . . ?
C31 Ti3 Ti2 119.8(2) . . ?
C33 Ti3 Ti2 176.6(3) . . ?
C35 Ti3 Ti2 122.6(3) . . ?
C34 Ti3 Ti2 147.2(3) . . ?
Ti1 Ti3 Ti2 59.98(5) . . ?
O23 Ti3 Cs1 55.36(14) . . ?
O13 Ti3 Cs1 52.07(18) . . ?
C1 Ti3 Cs1 105.6(2) . . ?
C32 Ti3 Cs1 96.9(2) . . ?
C31 Ti3 Cs1 117.9(3) . . ?
C33 Ti3 Cs1 110.8(3) . . ?
C35 Ti3 Cs1 150.4(3) . . ?
C34 Ti3 Cs1 143.1(3) . . ?
Ti1 Ti3 Cs1 67.02(4) . . ?
Ti2 Ti3 Cs1 69.59(5) . . ?
O1 Cs1 O2 94.5(3) . . ?
O1 Cs1 O13 117.6(2) . . ?
O2 Cs1 O13 81.9(2) . . ?
O1 Cs1 O12 79.5(2) . . ?
O2 Cs1 O12 126.1(2) . . ?
O13 Cs1 O12 56.24(13) . . ?
O1 Cs1 O23 129.5(2) . . ?
O2 Cs1 O23 127.2(3) . . ?
O13 Cs1 O23 54.44(13) . . ?
O12 Cs1 O23 54.23(13) . . ?
O1 Cs1 C12 104.4(2) . 4 ?
O2 Cs1 C12 103.2(3) . 4 ?
O13 Cs1 C12 137.19(17) . 4 ?
O12 Cs1 C12 130.34(17) . 4 ?
O23 Cs1 C12 93.18(14) . 4 ?
O1 Cs1 C13 109.4(2) . 4 ?
O2 Cs1 C13 78.8(3) . 4 ?
O13 Cs1 C13 130.18(17) . 4 ?
O12 Cs1 C13 153.74(19) . 4 ?
O23 Cs1 C13 105.93(18) . 4 ?
C12 Cs1 C13 24.5(2) 4 4 ?
O1 Cs1 C11 81.4(2) . 4 ?
O2 Cs1 C11 107.0(3) . 4 ?
O13 Cs1 C11 158.86(19) . 4 ?
O12 Cs1 C11 124.43(17) . 4 ?
O23 Cs1 C11 107.03(17) . 4 ?
C12 Cs1 C11 23.11(19) 4 4 ?
C13 Cs1 C11 38.47(17) 4 4 ?
O1 Cs1 C14 89.6(2) . 4 ?
O2 Cs1 C14 70.5(3) . 4 ?
O13 Cs1 C14 142.85(17) . 4 ?
O12 Cs1 C14 160.44(16) . 4 ?
O23 Cs1 C14 127.28(16) . 4 ?
C12 Cs1 C14 37.24(18) 4 4 ?
C13 Cs1 C14 21.82(19) 4 4 ?
C11 Cs1 C14 36.91(19) 4 4 ?
O1 Cs1 C15 72.9(2) . 4 ?
O2 Cs1 C15 86.6(3) . 4 ?
O13 Cs1 C15 164.92(17) . 4 ?
O12 Cs1 C15 138.77(17) . 4 ?
O23 Cs1 C15 128.75(15) . 4 ?
C12 Cs1 C15 37.15(17) 4 4 ?
C13 Cs1 C15 36.87(19) 4 4 ?
C11 Cs1 C15 22.58(18) 4 4 ?
C14 Cs1 C15 22.07(18) 4 4 ?
O1 Cs1 C44 20.8(3) . . ?
O2 Cs1 C44 114.9(3) . . ?
O13 Cs1 C44 114.1(3) . . ?
O12 Cs1 C44 64.7(3) . . ?
O23 Cs1 C44 109.7(3) . . ?
C12 Cs1 C44 102.3(3) 4 . ?
C13 Cs1 C44 115.7(3) 4 . ?
C11 Cs1 C44 80.2(3) 4 . ?
C14 Cs1 C44 100.2(3) 4 . ?
C15 Cs1 C44 79.7(3) 4 . ?
O1 Cs1 C54 113.4(4) . . ?
O2 Cs1 C54 19.8(3) . . ?
O13 Cs1 C54 68.5(3) . . ?
O12 Cs1 C54 121.3(3) . . ?
O23 Cs1 C54 107.9(3) . . ?
C12 Cs1 C54 102.7(3) 4 . ?
C13 Cs1 C54 78.8(3) 4 . ?
C11 Cs1 C54 114.2(3) 4 . ?
C14 Cs1 C54 77.9(3) 4 . ?
C15 Cs1 C54 97.8(3) 4 . ?
C44 Cs1 C54 132.9(4) . . ?

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2005-02-15 at 12:24:57
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\wingx\files\archive.dat
# CIF files read : import absorb dreduc struct

data_7
_database_code_depnum_ccdc_archive 'CCDC 268265'

_audit_creation_date             2005-02-15T12:24:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C36 H58 O4 Ti3'
_chemical_formula_sum            'C36 H58 O4 Ti3'
_chemical_formula_weight         698.52
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_space_group_crystal_system orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.575(3)
_cell_length_b                   22.434(3)
_cell_length_c                   38.629(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15231(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    76
_cell_measurement_theta_min      3
_cell_measurement_theta_max      14
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.125
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.062
0 0 1 0.049
14 0 1 0.053
-12 -1 -1 0.063
1 -17 1 0.11
0 19 -1 0.161

_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_T_max  0.9363

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_ub_11      0.01
_diffrn_orient_matrix_ub_12      0
_diffrn_orient_matrix_ub_13      0
_diffrn_orient_matrix_ub_21      0
_diffrn_orient_matrix_ub_22      0.01
_diffrn_orient_matrix_ub_23      0
_diffrn_orient_matrix_ub_31      0
_diffrn_orient_matrix_ub_32      0
_diffrn_orient_matrix_ub_33      0.01
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.3359
_diffrn_reflns_av_unetI/netI     0.4652
_diffrn_reflns_number            32094
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         5.01
_diffrn_reflns_theta_max         22.01
_diffrn_reflns_theta_full        22.01
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_reflns_number_total             8704
_reflns_number_gt                2653
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8704
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2684
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.1689
_refine_ls_goodness_of_fit_ref   0.75
_refine_ls_restrained_S_all      0.75
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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
C1 C 0.7457(6) 0.1961(4) -0.1756(3) 0.041(3) Uani 1 1 d . . .
H1 H 0.751 0.1597 -0.1619 0.05 Uiso 1 1 calc R . .
C2 C 0.7641(7) 0.1810(5) -0.2137(3) 0.063(4) Uani 1 1 d . . .
H2A H 0.811 0.1592 -0.2147 0.095 Uiso 1 1 calc R . .
H2B H 0.7689 0.2172 -0.2267 0.095 Uiso 1 1 calc R . .
H2C H 0.7238 0.1572 -0.2232 0.095 Uiso 1 1 calc R . .
C3 C 0.8072(7) 0.3743(5) 0.1139(3) 0.047(4) Uani 1 1 d . . .
H3 H 0.7952 0.3437 0.1311 0.056 Uiso 1 1 calc R . .
C4 C 0.8920(7) 0.3711(5) 0.1060(3) 0.061(4) Uani 1 1 d . . .
H4A H 0.9057 0.3306 0.1008 0.092 Uiso 1 1 calc R . .
H4B H 0.9204 0.3845 0.1257 0.092 Uiso 1 1 calc R . .
H4C H 0.9033 0.396 0.0865 0.092 Uiso 1 1 calc R . .
C11 C 0.5746(8) 0.1525(7) -0.1617(5) 0.060(4) Uani 1 1 d . . .
C12 C 0.5297(8) 0.2013(8) -0.1747(4) 0.052(4) Uani 1 1 d . . .
C13 C 0.5149(7) 0.2412(7) -0.1488(5) 0.053(4) Uani 1 1 d . . .
C14 C 0.5505(8) 0.2197(8) -0.1181(4) 0.054(4) Uani 1 1 d . . .
C15 C 0.5851(8) 0.1659(7) -0.1260(5) 0.055(4) Uani 1 1 d . . .
C16 C 0.5996(8) 0.0965(6) -0.1795(4) 0.095(5) Uani 1 1 d . . .
H16A H 0.6292 0.0728 -0.1638 0.143 Uiso 1 1 calc R . .
H16B H 0.6299 0.1065 -0.1993 0.143 Uiso 1 1 calc R . .
H16C H 0.5557 0.0743 -0.1867 0.143 Uiso 1 1 calc R . .
C17 C 0.5053(8) 0.2061(6) -0.2134(4) 0.094(5) Uani 1 1 d . . .
H17A H 0.5226 0.1715 -0.2257 0.14 Uiso 1 1 calc R . .
H17B H 0.5275 0.2412 -0.2234 0.14 Uiso 1 1 calc R . .
H17C H 0.4509 0.2086 -0.2148 0.14 Uiso 1 1 calc R . .
C18 C 0.4689(8) 0.2981(6) -0.1538(4) 0.087(5) Uani 1 1 d . . .
H18A H 0.4661 0.3193 -0.1322 0.131 Uiso 1 1 calc R . .
H18B H 0.4185 0.2882 -0.1614 0.131 Uiso 1 1 calc R . .
H18C H 0.4932 0.3227 -0.1708 0.131 Uiso 1 1 calc R . .
C19 C 0.5457(7) 0.2497(7) -0.0835(4) 0.095(6) Uani 1 1 d . . .
H19A H 0.5182 0.2864 -0.0857 0.143 Uiso 1 1 calc R . .
H19B H 0.596 0.2577 -0.0751 0.143 Uiso 1 1 calc R . .
H19C H 0.5197 0.224 -0.0675 0.143 Uiso 1 1 calc R . .
C20 C 0.6295(9) 0.1280(7) -0.1005(4) 0.125(7) Uani 1 1 d . . .
H20A H 0.6485 0.0931 -0.112 0.187 Uiso 1 1 calc R . .
H20B H 0.5967 0.1162 -0.0818 0.187 Uiso 1 1 calc R . .
H20C H 0.6714 0.1506 -0.0914 0.187 Uiso 1 1 calc R . .
C21 C 0.8789(7) 0.2218(8) -0.1056(4) 0.048(4) Uani 1 1 d . . .
C22 C 0.8953(8) 0.2840(7) -0.1054(4) 0.050(4) Uani 1 1 d . . .
C23 C 0.9336(7) 0.2973(7) -0.1368(4) 0.039(4) Uani 1 1 d . . .
C24 C 0.9387(7) 0.2444(7) -0.1559(4) 0.042(4) Uani 1 1 d . . .
C25 C 0.9063(7) 0.1981(6) -0.1368(4) 0.047(4) Uani 1 1 d . . .
C26 C 0.8413(7) 0.1882(6) -0.0763(3) 0.079(5) Uani 1 1 d . . .
H26A H 0.8364 0.147 -0.0825 0.119 Uiso 1 1 calc R . .
H26B H 0.7918 0.2047 -0.072 0.119 Uiso 1 1 calc R . .
H26C H 0.8719 0.1916 -0.0558 0.119 Uiso 1 1 calc R . .
C27 C 0.8801(8) 0.3265(6) -0.0763(3) 0.083(5) Uani 1 1 d . . .
H27A H 0.8962 0.3658 -0.0828 0.125 Uiso 1 1 calc R . .
H27B H 0.9078 0.3141 -0.0561 0.125 Uiso 1 1 calc R . .
H27C H 0.8267 0.3269 -0.0712 0.125 Uiso 1 1 calc R . .
C28 C 0.9612(7) 0.3561(5) -0.1482(3) 0.068(4) Uani 1 1 d . . .
H28A H 0.9509 0.3851 -0.1305 0.102 Uiso 1 1 calc R . .
H28B H 0.9358 0.3674 -0.1691 0.102 Uiso 1 1 calc R . .
H28C H 1.0151 0.3542 -0.1522 0.102 Uiso 1 1 calc R . .
C29 C 0.9736(7) 0.2355(6) -0.1912(3) 0.066(4) Uani 1 1 d . . .
H29A H 0.9927 0.2729 -0.1996 0.099 Uiso 1 1 calc R . .
H29B H 0.9358 0.2206 -0.2068 0.099 Uiso 1 1 calc R . .
H29C H 1.0147 0.2074 -0.1895 0.099 Uiso 1 1 calc R . .
C30 C 0.9089(7) 0.1320(6) -0.1463(4) 0.080(5) Uani 1 1 d . . .
H30A H 0.8824 0.1093 -0.129 0.12 Uiso 1 1 calc R . .
H30B H 0.9609 0.119 -0.1475 0.12 Uiso 1 1 calc R . .
H30C H 0.885 0.1262 -0.1684 0.12 Uiso 1 1 calc R . .
C31 C 0.6918(11) 0.4423(7) -0.2345(3) 0.054(4) Uani 1 1 d . . .
C32 C 0.7691(10) 0.4274(7) -0.2364(3) 0.046(4) Uani 1 1 d . . .
C33 C 0.7699(8) 0.3677(7) -0.2512(3) 0.043(4) Uani 1 1 d . . .
C34 C 0.6962(9) 0.3499(7) -0.2559(3) 0.045(4) Uani 1 1 d . . .
C35 C 0.6457(9) 0.3949(7) -0.2450(3) 0.049(4) Uani 1 1 d . . .
C36 C 0.6663(9) 0.5052(6) -0.2239(3) 0.096(6) Uani 1 1 d . . .
H36A H 0.6117 0.5072 -0.2242 0.144 Uiso 1 1 calc R . .
H36B H 0.6865 0.5338 -0.24 0.144 Uiso 1 1 calc R . .
H36C H 0.6846 0.5139 -0.2011 0.144 Uiso 1 1 calc R . .
C37 C 0.8381(8) 0.4625(6) -0.2283(3) 0.084(5) Uani 1 1 d . . .
H37A H 0.8825 0.4386 -0.2324 0.125 Uiso 1 1 calc R . .
H37B H 0.8368 0.4744 -0.2044 0.125 Uiso 1 1 calc R . .
H37C H 0.8398 0.4972 -0.2428 0.125 Uiso 1 1 calc R . .
C38 C 0.8398(7) 0.3311(5) -0.2608(3) 0.064(4) Uani 1 1 d . . .
H38A H 0.8849 0.353 -0.2549 0.096 Uiso 1 1 calc R . .
H38B H 0.8394 0.3233 -0.2852 0.096 Uiso 1 1 calc R . .
H38C H 0.8391 0.2941 -0.2483 0.096 Uiso 1 1 calc R . .
C39 C 0.6666(8) 0.2913(6) -0.2723(3) 0.077(5) Uani 1 1 d . . .
H39A H 0.612 0.2912 -0.2721 0.115 Uiso 1 1 calc R . .
H39B H 0.6852 0.2579 -0.2593 0.115 Uiso 1 1 calc R . .
H39C H 0.6844 0.2885 -0.2958 0.115 Uiso 1 1 calc R . .
C40 C 0.5608(8) 0.3943(6) -0.2463(3) 0.084(5) Uani 1 1 d . . .
H40A H 0.5435 0.356 -0.2541 0.126 Uiso 1 1 calc R . .
H40B H 0.5434 0.4246 -0.262 0.126 Uiso 1 1 calc R . .
H40C H 0.5409 0.4021 -0.2236 0.126 Uiso 1 1 calc R . .
C41 C 0.8836(8) 0.5786(7) 0.0426(4) 0.044(4) Uani 1 1 d . . .
C42 C 0.9209(8) 0.5239(7) 0.0476(4) 0.049(4) Uani 1 1 d . . .
C43 C 0.9042(8) 0.4856(6) 0.0194(4) 0.051(4) Uani 1 1 d . . .
C44 C 0.8543(8) 0.5172(8) -0.0033(4) 0.050(4) Uani 1 1 d . . .
C45 C 0.8426(8) 0.5731(8) 0.0121(4) 0.059(4) Uani 1 1 d . . .
C46 C 0.8878(7) 0.6299(6) 0.0670(3) 0.078(5) Uani 1 1 d . . .
H46A H 0.857 0.662 0.0585 0.116 Uiso 1 1 calc R . .
H46B H 0.9396 0.643 0.069 0.116 Uiso 1 1 calc R . .
H46C H 0.8695 0.6178 0.0894 0.116 Uiso 1 1 calc R . .
C47 C 0.9760(7) 0.5101(5) 0.0773(3) 0.068(4) Uani 1 1 d . . .
H47A H 0.9948 0.4701 0.0748 0.102 Uiso 1 1 calc R . .
H47B H 0.9498 0.5138 0.099 0.102 Uiso 1 1 calc R . .
H47C H 1.0178 0.5376 0.0766 0.102 Uiso 1 1 calc R . .
C48 C 0.9355(7) 0.4243(6) 0.0133(3) 0.063(4) Uani 1 1 d . . .
H48A H 0.9142 0.4083 -0.0076 0.095 Uiso 1 1 calc R . .
H48B H 0.9225 0.399 0.0325 0.095 Uiso 1 1 calc R . .
H48C H 0.9899 0.4265 0.0112 0.095 Uiso 1 1 calc R . .
C49 C 0.8198(7) 0.4915(6) -0.0352(3) 0.073(5) Uani 1 1 d . . .
H49A H 0.8394 0.4521 -0.0389 0.11 Uiso 1 1 calc R . .
H49B H 0.8321 0.5162 -0.0547 0.11 Uiso 1 1 calc R . .
H49C H 0.7655 0.4897 -0.0325 0.11 Uiso 1 1 calc R . .
C50 C 0.7985(8) 0.6228(6) -0.0041(4) 0.087(5) Uani 1 1 d . . .
H50A H 0.7751 0.609 -0.025 0.131 Uiso 1 1 calc R . .
H50B H 0.8322 0.6552 -0.0093 0.131 Uiso 1 1 calc R . .
H50C H 0.7599 0.6362 0.0117 0.131 Uiso 1 1 calc R . .
C51 C 0.6272(8) 0.3037(6) 0.0576(5) 0.053(4) Uani 1 1 d . . .
C52 C 0.6623(9) 0.2784(5) 0.0870(4) 0.041(4) Uani 1 1 d . . .
C53 C 0.7368(8) 0.2645(5) 0.0769(4) 0.043(4) Uani 1 1 d . . .
C54 C 0.7504(9) 0.2809(6) 0.0420(4) 0.049(4) Uani 1 1 d . . .
C55 C 0.6799(10) 0.3042(6) 0.0296(4) 0.056(4) Uani 1 1 d . . .
C56 C 0.5447(9) 0.3232(6) 0.0555(4) 0.091(5) Uani 1 1 d . . .
H56A H 0.5346 0.3394 0.033 0.136 Uiso 1 1 calc R . .
H56B H 0.535 0.3531 0.0728 0.136 Uiso 1 1 calc R . .
H56C H 0.5122 0.2895 0.0595 0.136 Uiso 1 1 calc R . .
C57 C 0.6256(8) 0.2667(5) 0.1219(3) 0.075(5) Uani 1 1 d . . .
H57A H 0.6621 0.2488 0.1372 0.113 Uiso 1 1 calc R . .
H57B H 0.5831 0.2402 0.119 0.113 Uiso 1 1 calc R . .
H57C H 0.6082 0.3036 0.1317 0.113 Uiso 1 1 calc R . .
C58 C 0.7918(8) 0.2297(5) 0.0995(4) 0.083(5) Uani 1 1 d . . .
H58A H 0.7697 0.2239 0.122 0.124 Uiso 1 1 calc R . .
H58B H 0.8385 0.2515 0.1018 0.124 Uiso 1 1 calc R . .
H58C H 0.8019 0.1916 0.0891 0.124 Uiso 1 1 calc R . .
C59 C 0.8218(8) 0.2714(5) 0.0223(4) 0.078(5) Uani 1 1 d . . .
H59A H 0.8161 0.287 -0.0007 0.116 Uiso 1 1 calc R . .
H59B H 0.8325 0.2295 0.0211 0.116 Uiso 1 1 calc R . .
H59C H 0.8629 0.2915 0.0337 0.116 Uiso 1 1 calc R . .
C60 C 0.6701(9) 0.3280(5) -0.0067(4) 0.090(5) Uani 1 1 d . . .
H60A H 0.6188 0.3417 -0.0097 0.135 Uiso 1 1 calc R . .
H60B H 0.6806 0.2969 -0.023 0.135 Uiso 1 1 calc R . .
H60C H 0.7047 0.3605 -0.0103 0.135 Uiso 1 1 calc R . .
C61 C 0.6856(9) 0.4927(11) 0.1758(3) 0.059(5) Uani 1 1 d . . .
C62 C 0.7523(15) 0.5267(6) 0.1718(3) 0.066(5) Uani 1 1 d . . .
C63 C 0.8120(10) 0.4892(10) 0.1785(3) 0.060(5) Uani 1 1 d . . .
C64 C 0.7818(13) 0.4327(8) 0.1872(3) 0.062(5) Uani 1 1 d . . .
C65 C 0.7044(14) 0.4346(8) 0.1851(3) 0.064(5) Uani 1 1 d . . .
C66 C 0.6058(10) 0.5188(7) 0.1722(4) 0.124(7) Uani 1 1 d . . .
H66A H 0.6094 0.5599 0.1655 0.186 Uiso 1 1 calc R . .
H66B H 0.5797 0.5158 0.194 0.186 Uiso 1 1 calc R . .
H66C H 0.5783 0.497 0.1549 0.186 Uiso 1 1 calc R . .
C67 C 0.7641(11) 0.5927(6) 0.1607(4) 0.138(8) Uani 1 1 d . . .
H67A H 0.7156 0.6113 0.1572 0.207 Uiso 1 1 calc R . .
H67B H 0.7929 0.5941 0.1396 0.207 Uiso 1 1 calc R . .
H67C H 0.7913 0.6136 0.1786 0.207 Uiso 1 1 calc R . .
C68 C 0.8984(9) 0.5005(8) 0.1773(4) 0.142(8) Uani 1 1 d . . .
H68A H 0.9249 0.4647 0.1836 0.213 Uiso 1 1 calc R . .
H68B H 0.9113 0.5317 0.1933 0.213 Uiso 1 1 calc R . .
H68C H 0.9129 0.5122 0.1543 0.213 Uiso 1 1 calc R . .
C69 C 0.8239(10) 0.3770(8) 0.1988(4) 0.131(7) Uani 1 1 d . . .
H69A H 0.8777 0.3843 0.1983 0.197 Uiso 1 1 calc R . .
H69B H 0.812 0.3446 0.1835 0.197 Uiso 1 1 calc R . .
H69C H 0.8086 0.3668 0.2219 0.197 Uiso 1 1 calc R . .
C70 C 0.6449(11) 0.3897(7) 0.1936(4) 0.133(8) Uani 1 1 d . . .
H70A H 0.5956 0.4062 0.189 0.2 Uiso 1 1 calc R . .
H70B H 0.6485 0.3792 0.2177 0.2 Uiso 1 1 calc R . .
H70C H 0.6524 0.3548 0.1797 0.2 Uiso 1 1 calc R . .
C71 C 0.6689(8) 0.4453(6) -0.1302(4) 0.046(4) Uani 1 1 d . . .
C72 C 0.6714(8) 0.4046(6) -0.0987(3) 0.081(5) Uani 1 1 d . . .
H72A H 0.6354 0.3728 -0.1016 0.122 Uiso 1 1 calc R . .
H72B H 0.6587 0.427 -0.0784 0.122 Uiso 1 1 calc R . .
H72C H 0.7216 0.3882 -0.0963 0.122 Uiso 1 1 calc R . .
C73 C 0.7263(8) 0.4966(6) -0.1258(4) 0.088(5) Uani 1 1 d . . .
H73A H 0.7243 0.5222 -0.1456 0.132 Uiso 1 1 calc R . .
H73B H 0.7767 0.4804 -0.1235 0.132 Uiso 1 1 calc R . .
H73C H 0.7138 0.519 -0.1054 0.132 Uiso 1 1 calc R . .
C74 C 0.5884(7) 0.4691(6) -0.1355(3) 0.081(5) Uani 1 1 d . . .
H74A H 0.5875 0.4951 -0.1552 0.122 Uiso 1 1 calc R . .
H74B H 0.5729 0.4909 -0.1153 0.122 Uiso 1 1 calc R . .
H74C H 0.5542 0.4364 -0.1392 0.122 Uiso 1 1 calc R . .
C81 C 0.6187(9) 0.5466(8) 0.0392(5) 0.074(5) Uani 1 1 d . . .
C82 C 0.5987(9) 0.5919(8) 0.0115(5) 0.159(9) Uani 1 1 d . . .
H82A H 0.6257 0.6284 0.0158 0.239 Uiso 1 1 calc R . .
H82B H 0.5449 0.5995 0.012 0.239 Uiso 1 1 calc R . .
H82C H 0.6127 0.5766 -0.0108 0.239 Uiso 1 1 calc R . .
C83 C 0.5965(10) 0.5723(8) 0.0742(6) 0.150(8) Uani 1 1 d . . .
H83A H 0.6226 0.6094 0.0777 0.225 Uiso 1 1 calc R . .
H83B H 0.6104 0.5448 0.0921 0.225 Uiso 1 1 calc R . .
H83C H 0.5426 0.5789 0.0747 0.225 Uiso 1 1 calc R . .
C84 C 0.5764(9) 0.4895(7) 0.0346(5) 0.149(9) Uani 1 1 d . . .
H84A H 0.5881 0.4729 0.0123 0.224 Uiso 1 1 calc R . .
H84B H 0.5227 0.497 0.0361 0.224 Uiso 1 1 calc R . .
H84C H 0.5911 0.4619 0.0523 0.224 Uiso 1 1 calc R . .
O1 O 0.6900(5) 0.4131(3) -0.1601(2) 0.054(3) Uani 1 1 d . . .
O2 O 0.6980(5) 0.5385(3) 0.04005(19) 0.055(2) Uani 1 1 d . . .
O12 O 0.7161(4) 0.2719(3) -0.12520(18) 0.044(2) Uani 1 1 d . . .
O13 O 0.6401(4) 0.3023(3) -0.18995(18) 0.043(2) Uani 1 1 d . . .
O23 O 0.8004(4) 0.3257(3) -0.18140(17) 0.038(2) Uani 1 1 d . . .
O45 O 0.7693(4) 0.4211(3) 0.04284(17) 0.041(2) Uani 1 1 d . . .
O46 O 0.7946(4) 0.5051(3) 0.09755(18) 0.039(2) Uani 1 1 d . . .
O56 O 0.6700(4) 0.4198(3) 0.10353(17) 0.041(2) Uani 1 1 d . . .
Ti1 Ti 0.64917(12) 0.24223(9) -0.15790(6) 0.0467(8) Uani 1 1 d . . .
Ti2 Ti 0.80487(12) 0.26578(9) -0.14975(5) 0.0430(7) Uani 1 1 d . . .
Ti3 Ti 0.71093(13) 0.36273(9) -0.19479(6) 0.0448(7) Uani 1 1 d . . .
Ti4 Ti 0.78658(13) 0.50162(9) 0.04987(5) 0.0446(7) Uani 1 1 d . . .
Ti5 Ti 0.72449(12) 0.37030(9) 0.07424(6) 0.0431(7) Uani 1 1 d . . .
Ti6 Ti 0.74956(12) 0.45340(9) 0.12781(5) 0.0451(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.041(9) 0.038(8) 0.045(9) 0.005(7) 0.010(7) -0.016(7)
C2 0.060(11) 0.074(10) 0.055(10) -0.023(8) 0.000(9) -0.005(8)
C3 0.058(11) 0.047(9) 0.036(8) -0.014(7) 0.010(8) 0.004(7)
C4 0.052(11) 0.087(11) 0.046(10) 0.006(8) -0.006(8) -0.002(8)
C11 0.051(12) 0.045(12) 0.084(15) -0.016(11) 0.011(10) -0.026(9)
C12 0.045(11) 0.076(12) 0.036(11) 0.016(11) -0.004(9) -0.033(9)
C13 0.020(9) 0.086(13) 0.053(12) -0.012(12) 0.009(9) -0.010(9)
C14 0.042(11) 0.083(14) 0.036(12) 0.004(11) 0.001(9) -0.018(9)
C15 0.053(11) 0.047(11) 0.067(14) 0.008(11) -0.004(10) -0.013(9)
C16 0.097(14) 0.075(11) 0.114(14) -0.031(11) 0.040(11) -0.031(10)
C17 0.084(13) 0.140(13) 0.057(12) -0.014(10) -0.014(10) -0.055(10)
C18 0.044(11) 0.102(13) 0.116(15) 0.025(11) 0.017(10) 0.004(10)
C19 0.045(11) 0.161(15) 0.080(13) -0.026(12) 0.041(9) -0.044(10)
C20 0.094(15) 0.147(15) 0.133(16) 0.098(13) -0.045(12) -0.028(12)
C21 0.021(9) 0.088(14) 0.036(11) 0.030(10) 0.002(8) 0.002(8)
C22 0.054(11) 0.058(12) 0.038(11) 0.004(10) -0.008(9) -0.011(9)
C23 0.019(9) 0.048(11) 0.050(11) 0.012(10) -0.014(8) -0.003(7)
C24 0.020(9) 0.065(12) 0.041(11) 0.018(10) -0.007(8) -0.005(8)
C25 0.028(9) 0.041(11) 0.070(13) 0.004(10) -0.006(9) 0.004(8)
C26 0.048(11) 0.130(13) 0.060(11) 0.033(10) 0.004(9) -0.007(9)
C27 0.078(13) 0.127(13) 0.045(10) -0.036(10) -0.029(9) 0.011(10)
C28 0.069(12) 0.066(11) 0.069(11) 0.016(9) 0.002(9) -0.024(9)
C29 0.027(9) 0.110(12) 0.062(11) -0.002(9) 0.002(8) 0.002(8)
C30 0.056(11) 0.078(12) 0.106(13) 0.030(10) -0.009(9) 0.008(9)
C31 0.059(13) 0.052(12) 0.052(10) 0.019(9) -0.015(9) -0.015(11)
C32 0.059(14) 0.054(11) 0.024(8) 0.005(8) -0.007(9) -0.020(10)
C33 0.027(11) 0.085(13) 0.016(8) 0.017(8) 0.010(7) -0.009(9)
C34 0.022(11) 0.081(12) 0.031(9) 0.000(8) 0.009(8) 0.001(10)
C35 0.029(11) 0.084(13) 0.036(9) 0.038(9) -0.004(9) -0.014(11)
C36 0.174(18) 0.064(12) 0.050(11) 0.034(9) -0.002(11) 0.002(11)
C37 0.091(14) 0.099(12) 0.061(11) 0.030(9) -0.018(10) -0.053(11)
C38 0.050(11) 0.079(10) 0.063(11) 0.028(8) 0.007(9) -0.001(9)
C39 0.084(13) 0.099(12) 0.047(10) 0.014(9) -0.011(9) -0.013(10)
C40 0.069(14) 0.124(13) 0.058(11) 0.010(10) -0.021(9) -0.008(10)
C41 0.031(10) 0.057(12) 0.044(11) 0.007(10) 0.007(8) 0.000(8)
C42 0.030(10) 0.066(12) 0.052(12) 0.010(10) -0.004(8) -0.024(9)
C43 0.050(11) 0.046(11) 0.058(12) -0.015(10) 0.029(9) 0.024(9)
C44 0.054(11) 0.063(12) 0.032(10) -0.003(10) 0.009(9) -0.021(9)
C45 0.046(11) 0.071(13) 0.061(13) 0.006(11) -0.013(10) -0.007(9)
C46 0.072(12) 0.089(12) 0.072(12) -0.030(10) -0.004(9) -0.011(9)
C47 0.063(12) 0.075(10) 0.067(11) -0.005(9) -0.007(9) -0.035(8)
C48 0.038(10) 0.092(12) 0.060(10) -0.019(9) 0.028(8) -0.010(8)
C49 0.073(12) 0.095(12) 0.052(11) -0.014(9) 0.018(9) -0.019(9)
C50 0.103(14) 0.099(12) 0.061(11) 0.013(10) 0.025(10) -0.003(11)
C51 0.017(10) 0.077(11) 0.066(12) -0.029(10) -0.010(10) 0.000(8)
C52 0.059(12) 0.025(8) 0.040(10) 0.007(7) 0.002(9) -0.005(7)
C53 0.013(9) 0.051(9) 0.065(12) 0.004(9) 0.014(9) -0.004(7)
C54 0.043(11) 0.057(10) 0.047(11) -0.012(8) 0.009(10) -0.022(8)
C55 0.058(13) 0.053(10) 0.058(12) -0.018(9) -0.021(11) -0.022(9)
C56 0.076(14) 0.082(11) 0.114(15) 0.007(10) -0.024(11) -0.018(10)
C57 0.090(13) 0.080(11) 0.055(11) -0.003(9) 0.030(9) -0.028(9)
C58 0.081(13) 0.054(10) 0.113(14) 0.019(10) -0.010(11) 0.006(9)
C59 0.083(13) 0.060(10) 0.090(12) -0.017(9) 0.039(10) -0.022(9)
C60 0.150(17) 0.067(10) 0.052(12) 0.014(9) -0.033(11) -0.022(10)
C61 0.012(11) 0.131(18) 0.033(10) -0.023(11) 0.004(8) 0.002(12)
C62 0.130(19) 0.032(11) 0.035(10) -0.005(8) 0.016(11) 0.020(13)
C63 0.069(16) 0.083(15) 0.029(10) -0.020(10) 0.012(9) -0.016(13)
C64 0.082(16) 0.085(16) 0.019(9) -0.016(9) -0.011(10) 0.016(14)
C65 0.104(19) 0.058(13) 0.030(10) 0.013(8) 0.006(11) 0.009(13)
C66 0.102(17) 0.206(18) 0.064(13) -0.022(12) 0.011(11) 0.060(14)
C67 0.31(3) 0.049(11) 0.056(11) -0.014(9) 0.044(14) -0.015(13)
C68 0.060(15) 0.31(3) 0.059(12) -0.034(13) 0.003(10) -0.060(14)
C69 0.149(19) 0.197(19) 0.047(12) 0.016(12) 0.003(11) 0.082(16)
C70 0.18(2) 0.150(16) 0.067(13) 0.001(11) 0.042(13) -0.097(16)
C71 0.048(11) 0.045(9) 0.045(10) 0.023(9) -0.010(8) -0.002(8)
C72 0.120(15) 0.082(11) 0.042(10) -0.013(9) -0.010(9) 0.021(10)
C73 0.095(14) 0.095(12) 0.074(12) 0.007(9) 0.010(10) -0.031(10)
C74 0.049(12) 0.109(12) 0.085(12) -0.010(10) 0.003(9) 0.018(9)
C81 0.035(12) 0.107(15) 0.079(14) -0.016(12) -0.014(10) 0.003(11)
C82 0.068(14) 0.181(18) 0.23(2) 0.123(18) -0.086(15) -0.028(12)
C83 0.079(16) 0.21(2) 0.16(2) -0.049(18) 0.010(14) 0.037(14)
C84 0.098(16) 0.093(14) 0.26(3) 0.046(14) -0.092(16) -0.037(12)
O1 0.074(7) 0.056(6) 0.032(6) -0.005(5) 0.000(5) 0.007(5)
O2 0.034(7) 0.079(6) 0.052(6) 0.002(5) -0.008(5) -0.002(5)
O12 0.034(5) 0.055(5) 0.041(5) 0.009(4) -0.003(4) 0.001(4)
O13 0.030(5) 0.065(5) 0.035(5) 0.004(4) 0.007(4) -0.009(4)
O23 0.028(5) 0.058(5) 0.028(5) -0.002(4) -0.006(4) -0.015(4)
O45 0.045(6) 0.051(5) 0.028(5) 0.002(4) -0.003(4) 0.002(4)
O46 0.032(5) 0.051(5) 0.033(5) -0.009(4) 0.005(4) -0.004(4)
O56 0.025(5) 0.067(5) 0.032(5) 0.004(4) 0.003(4) 0.005(4)
Ti1 0.0306(16) 0.0635(17) 0.0460(17) 0.0048(14) 0.0017(13) -0.0083(13)
Ti2 0.0312(16) 0.0589(16) 0.0391(16) 0.0050(13) -0.0029(13) -0.0021(12)
Ti3 0.0379(17) 0.0584(17) 0.0383(16) 0.0052(13) 0.0016(13) -0.0035(14)
Ti4 0.0387(17) 0.0601(17) 0.0351(16) -0.0010(13) 0.0005(13) -0.0026(13)
Ti5 0.0361(17) 0.0572(16) 0.0362(15) -0.0011(13) 0.0042(13) -0.0005(13)
Ti6 0.0400(17) 0.0616(17) 0.0337(15) 0.0007(13) -0.0001(13) -0.0004(13)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.543(14) . ?
C1 Ti1 2.101(11) . ?
C1 Ti2 2.126(11) . ?
C3 C4 1.523(14) . ?
C3 Ti6 2.112(11) . ?
C3 Ti5 2.114(12) . ?
C11 C12 1.438(17) . ?
C11 C15 1.424(18) . ?
C11 C16 1.498(16) . ?
C11 Ti1 2.406(13) . ?
C12 C13 1.368(16) . ?
C12 C17 1.559(16) . ?
C12 Ti1 2.382(13) . ?
C13 C14 1.422(17) . ?
C13 C18 1.523(16) . ?
C13 Ti1 2.387(13) . ?
C14 C15 1.386(16) . ?
C14 C19 1.499(17) . ?
C14 Ti1 2.371(13) . ?
C15 C20 1.518(17) . ?
C15 Ti1 2.391(13) . ?
C21 C22 1.424(15) . ?
C21 C25 1.405(16) . ?
C21 C26 1.512(15) . ?
C21 Ti2 2.363(12) . ?
C22 C23 1.420(16) . ?
C22 C27 1.499(15) . ?
C22 Ti2 2.373(13) . ?
C23 C24 1.400(15) . ?
C23 C28 1.473(14) . ?
C23 Ti2 2.421(12) . ?
C24 C25 1.395(15) . ?
C24 C29 1.506(15) . ?
C24 Ti2 2.413(12) . ?
C25 C30 1.527(15) . ?
C25 Ti2 2.395(12) . ?
C31 C32 1.401(17) . ?
C31 C35 1.399(16) . ?
C31 C36 1.535(16) . ?
C31 Ti3 2.378(13) . ?
C32 C33 1.455(16) . ?
C32 C37 1.480(16) . ?
C32 Ti3 2.395(12) . ?
C33 C34 1.369(16) . ?
C33 C38 1.522(15) . ?
C33 Ti3 2.415(12) . ?
C34 C35 1.408(16) . ?
C34 C39 1.548(16) . ?
C34 Ti3 2.393(13) . ?
C35 C40 1.493(16) . ?
C35 Ti3 2.367(12) . ?
C41 C42 1.405(16) . ?
C41 C45 1.385(16) . ?
C41 C46 1.492(15) . ?
C41 Ti4 2.442(13) . ?
C42 C43 1.420(16) . ?
C42 C47 1.530(16) . ?
C42 Ti4 2.415(13) . ?
C43 C44 1.430(16) . ?
C43 C48 1.498(15) . ?
C43 Ti4 2.405(12) . ?
C44 C45 1.403(16) . ?
C44 C49 1.488(15) . ?
C44 Ti4 2.401(12) . ?
C45 C50 1.495(16) . ?
C45 Ti4 2.380(15) . ?
C51 C52 1.411(16) . ?
C51 C55 1.423(17) . ?
C51 C56 1.517(16) . ?
C51 Ti5 2.359(13) . ?
C52 C53 1.402(15) . ?
C52 C57 1.520(15) . ?
C52 Ti5 2.384(12) . ?
C53 C54 1.419(16) . ?
C53 C58 1.519(16) . ?
C53 Ti5 2.386(12) . ?
C54 C55 1.427(17) . ?
C54 C59 1.482(16) . ?
C54 Ti5 2.405(13) . ?
C55 C60 1.509(16) . ?
C55 Ti5 2.405(12) . ?
C61 C65 1.392(18) . ?
C61 C62 1.407(18) . ?
C61 C66 1.526(18) . ?
C61 Ti6 2.341(13) . ?
C62 C63 1.370(18) . ?
C62 C67 1.555(17) . ?
C62 Ti6 2.365(13) . ?
C63 C64 1.416(18) . ?
C63 C68 1.540(18) . ?
C63 Ti6 2.384(14) . ?
C64 C65 1.363(19) . ?
C64 C69 1.520(18) . ?
C64 Ti6 2.407(14) . ?
C65 C70 1.49(2) . ?
C65 Ti6 2.390(14) . ?
C71 O1 1.412(13) . ?
C71 C72 1.523(14) . ?
C71 C73 1.540(14) . ?
C71 C74 1.525(14) . ?
C81 O2 1.405(15) . ?
C81 C84 1.492(17) . ?
C81 C83 1.519(19) . ?
C81 C82 1.517(18) . ?
O1 Ti3 1.790(9) . ?
O2 Ti4 1.804(9) . ?
O12 Ti1 1.850(7) . ?
O12 Ti2 1.831(7) . ?
O13 Ti3 1.849(7) . ?
O13 Ti1 1.837(7) . ?
O23 Ti2 1.818(7) . ?
O23 Ti3 1.853(7) . ?
O45 Ti4 1.853(7) . ?
O45 Ti5 1.841(7) . ?
O46 Ti6 1.828(7) . ?
O46 Ti4 1.849(7) . ?
O56 Ti6 1.845(7) . ?
O56 Ti5 1.852(7) . ?
Ti1 Ti2 2.805(3) . ?
Ti1 Ti3 3.243(3) . ?
Ti2 Ti3 3.238(3) . ?
Ti4 Ti6 3.265(3) . ?
Ti4 Ti5 3.280(3) . ?
Ti5 Ti6 2.820(3) . ?

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
C2 C1 Ti1 126.0(8) . . ?
C2 C1 Ti2 120.5(8) . . ?
Ti1 C1 Ti2 83.1(4) . . ?
C4 C3 Ti6 124.1(8) . . ?
C4 C3 Ti5 121.7(8) . . ?
Ti6 C3 Ti5 83.7(4) . . ?
C12 C11 C15 104.4(13) . . ?
C12 C11 C16 129.7(18) . . ?
C15 C11 C16 125.6(18) . . ?
C12 C11 Ti1 71.6(7) . . ?
C15 C11 Ti1 72.2(8) . . ?
C16 C11 Ti1 124.7(9) . . ?
C13 C12 C11 110.3(14) . . ?
C13 C12 C17 127.2(17) . . ?
C11 C12 C17 122.5(18) . . ?
C13 C12 Ti1 73.5(8) . . ?
C11 C12 Ti1 73.4(8) . . ?
C17 C12 Ti1 118.4(8) . . ?
C12 C13 C14 107.7(14) . . ?
C12 C13 C18 123.8(16) . . ?
C14 C13 C18 128.5(16) . . ?
C12 C13 Ti1 73.1(8) . . ?
C14 C13 Ti1 72.0(8) . . ?
C18 C13 Ti1 119.8(9) . . ?
C15 C14 C13 107.8(14) . . ?
C15 C14 C19 127.6(17) . . ?
C13 C14 C19 124.5(17) . . ?
C15 C14 Ti1 73.9(8) . . ?
C13 C14 Ti1 73.2(8) . . ?
C19 C14 Ti1 121.6(9) . . ?
C14 C15 C11 109.8(14) . . ?
C14 C15 C20 124.9(17) . . ?
C11 C15 C20 125.3(17) . . ?
C14 C15 Ti1 72.3(8) . . ?
C11 C15 Ti1 73.3(8) . . ?
C20 C15 Ti1 119.6(9) . . ?
C22 C21 C25 107.8(12) . . ?
C22 C21 C26 125.0(15) . . ?
C25 C21 C26 127.2(16) . . ?
C22 C21 Ti2 72.9(7) . . ?
C25 C21 Ti2 74.1(7) . . ?
C26 C21 Ti2 120.5(8) . . ?
C21 C22 C23 107.3(12) . . ?
C21 C22 C27 126.2(15) . . ?
C23 C22 C27 126.4(15) . . ?
C21 C22 Ti2 72.1(7) . . ?
C23 C22 Ti2 74.7(7) . . ?
C27 C22 Ti2 122.2(9) . . ?
C24 C23 C22 107.7(12) . . ?
C24 C23 C28 125.6(14) . . ?
C22 C23 C28 126.7(14) . . ?
C24 C23 Ti2 72.8(7) . . ?
C22 C23 Ti2 70.9(7) . . ?
C28 C23 Ti2 120.6(8) . . ?
C25 C24 C23 109.0(13) . . ?
C25 C24 C29 123.1(15) . . ?
C23 C24 C29 127.9(14) . . ?
C25 C24 Ti2 72.4(7) . . ?
C23 C24 Ti2 73.5(7) . . ?
C29 C24 Ti2 120.8(8) . . ?
C24 C25 C21 108.2(13) . . ?
C24 C25 C30 125.7(15) . . ?
C21 C25 C30 125.7(15) . . ?
C24 C25 Ti2 73.8(7) . . ?
C21 C25 Ti2 71.6(7) . . ?
C30 C25 Ti2 125.9(8) . . ?
C32 C31 C35 111.3(14) . . ?
C32 C31 C36 121.2(15) . . ?
C35 C31 C36 127.4(17) . . ?
C32 C31 Ti3 73.6(8) . . ?
C35 C31 Ti3 72.4(7) . . ?
C36 C31 Ti3 124.1(9) . . ?
C31 C32 C33 104.6(12) . . ?
C31 C32 C37 131.0(15) . . ?
C33 C32 C37 124.3(15) . . ?
C31 C32 Ti3 72.3(8) . . ?
C33 C32 Ti3 73.1(7) . . ?
C37 C32 Ti3 121.9(8) . . ?
C34 C33 C32 108.2(13) . . ?
C34 C33 C38 125.0(15) . . ?
C32 C33 C38 126.8(14) . . ?
C34 C33 Ti3 72.6(7) . . ?
C32 C33 Ti3 71.6(7) . . ?
C38 C33 Ti3 122.8(8) . . ?
C33 C34 C35 110.3(14) . . ?
C33 C34 C39 128.3(14) . . ?
C35 C34 C39 121.3(14) . . ?
C33 C34 Ti3 74.3(7) . . ?
C35 C34 Ti3 71.8(7) . . ?
C39 C34 Ti3 122.9(8) . . ?
C31 C35 C34 105.5(14) . . ?
C31 C35 C40 126.5(16) . . ?
C34 C35 C40 127.9(15) . . ?
C31 C35 Ti3 73.3(8) . . ?
C34 C35 Ti3 73.8(7) . . ?
C40 C35 Ti3 120.5(8) . . ?
C42 C41 C45 106.5(14) . . ?
C42 C41 C46 124.2(14) . . ?
C45 C41 C46 129.2(15) . . ?
C42 C41 Ti4 72.2(8) . . ?
C45 C41 Ti4 70.9(8) . . ?
C46 C41 Ti4 120.5(8) . . ?
C41 C42 C43 108.9(13) . . ?
C41 C42 C47 125.3(14) . . ?
C43 C42 C47 125.6(15) . . ?
C41 C42 Ti4 74.2(8) . . ?
C43 C42 Ti4 72.5(7) . . ?
C47 C42 Ti4 123.3(8) . . ?
C42 C43 C44 107.3(12) . . ?
C42 C43 C48 126.9(16) . . ?
C44 C43 C48 125.7(15) . . ?
C42 C43 Ti4 73.3(7) . . ?
C44 C43 Ti4 72.5(7) . . ?
C48 C43 Ti4 122.0(8) . . ?
C45 C44 C43 105.8(13) . . ?
C45 C44 C49 129.6(16) . . ?
C43 C44 C49 124.4(15) . . ?
C45 C44 Ti4 72.1(8) . . ?
C43 C44 Ti4 72.9(7) . . ?
C49 C44 Ti4 116.7(8) . . ?
C41 C45 C44 111.3(14) . . ?
C41 C45 C50 124.0(16) . . ?
C44 C45 C50 124.4(16) . . ?
C41 C45 Ti4 75.8(8) . . ?
C44 C45 Ti4 73.7(8) . . ?
C50 C45 Ti4 123.0(9) . . ?
C52 C51 C55 109.3(13) . . ?
C52 C51 C56 125.2(15) . . ?
C55 C51 C56 125.4(16) . . ?
C52 C51 Ti5 73.7(7) . . ?
C55 C51 Ti5 74.4(7) . . ?
C56 C51 Ti5 121.7(9) . . ?
C51 C52 C53 105.9(12) . . ?
C51 C52 C57 126.7(15) . . ?
C53 C52 C57 127.3(14) . . ?
C51 C52 Ti5 71.7(7) . . ?
C53 C52 Ti5 73.0(7) . . ?
C57 C52 Ti5 121.8(8) . . ?
C54 C53 C52 111.3(13) . . ?
C54 C53 C58 125.1(14) . . ?
C52 C53 C58 123.2(13) . . ?
C54 C53 Ti5 73.5(7) . . ?
C52 C53 Ti5 72.8(7) . . ?
C58 C53 Ti5 126.4(8) . . ?
C53 C54 C55 105.5(13) . . ?
C53 C54 C59 126.3(15) . . ?
C55 C54 C59 128.1(15) . . ?
C53 C54 Ti5 72.1(7) . . ?
C55 C54 Ti5 72.8(8) . . ?
C59 C54 Ti5 123.1(8) . . ?
C54 C55 C51 107.9(14) . . ?
C54 C55 C60 122.6(16) . . ?
C51 C55 C60 129.4(16) . . ?
C54 C55 Ti5 72.7(7) . . ?
C51 C55 Ti5 70.8(7) . . ?
C60 C55 Ti5 119.0(8) . . ?
C65 C61 C62 109.9(14) . . ?
C65 C61 C66 127(2) . . ?
C62 C61 C66 123(2) . . ?
C65 C61 Ti6 74.8(8) . . ?
C62 C61 Ti6 73.5(7) . . ?
C66 C61 Ti6 120.8(9) . . ?
C63 C62 C61 106.4(13) . . ?
C63 C62 C67 122(2) . . ?
C61 C62 C67 131(2) . . ?
C63 C62 Ti6 74.0(8) . . ?
C61 C62 Ti6 71.7(8) . . ?
C67 C62 Ti6 117.9(8) . . ?
C62 C63 C64 107.9(15) . . ?
C62 C63 C68 130(2) . . ?
C64 C63 C68 122(2) . . ?
C62 C63 Ti6 72.5(8) . . ?
C64 C63 Ti6 73.7(8) . . ?
C68 C63 Ti6 119.0(9) . . ?
C65 C64 C63 109.4(16) . . ?
C65 C64 C69 121.9(19) . . ?
C63 C64 C69 129(2) . . ?
C65 C64 Ti6 72.8(9) . . ?
C63 C64 Ti6 71.9(8) . . ?
C69 C64 Ti6 123.7(9) . . ?
C64 C65 C61 106.3(16) . . ?
C64 C65 C70 131.8(19) . . ?
C61 C65 C70 122(2) . . ?
C64 C65 Ti6 74.2(9) . . ?
C61 C65 Ti6 71.0(8) . . ?
C70 C65 Ti6 123.9(10) . . ?
O1 C71 C72 109.8(10) . . ?
O1 C71 C73 107.6(11) . . ?
C72 C71 C73 109.8(11) . . ?
O1 C71 C74 108.4(10) . . ?
C72 C71 C74 110.0(11) . . ?
C73 C71 C74 111.2(11) . . ?
O2 C81 C84 112.7(14) . . ?
O2 C81 C83 106.4(12) . . ?
C84 C81 C83 107.7(16) . . ?
O2 C81 C82 109.5(14) . . ?
C84 C81 C82 112.0(14) . . ?
C83 C81 C82 108.2(15) . . ?
C71 O1 Ti3 171.4(8) . . ?
C81 O2 Ti4 157.0(9) . . ?
Ti1 O12 Ti2 99.3(3) . . ?
Ti3 O13 Ti1 123.2(4) . . ?
Ti2 O23 Ti3 123.8(4) . . ?
Ti4 O45 Ti5 125.2(4) . . ?
Ti6 O46 Ti4 125.2(4) . . ?
Ti6 O56 Ti5 99.4(3) . . ?
O12 Ti1 O13 104.5(3) . . ?
O12 Ti1 C1 83.5(4) . . ?
O13 Ti1 C1 102.2(4) . . ?
O12 Ti1 C14 95.7(4) . . ?
O13 Ti1 C14 122.0(5) . . ?
C1 Ti1 C14 134.2(6) . . ?
O12 Ti1 C15 101.8(5) . . ?
O13 Ti1 C15 146.3(4) . . ?
C1 Ti1 C15 101.3(5) . . ?
C14 Ti1 C15 33.8(4) . . ?
O12 Ti1 C12 152.3(5) . . ?
O13 Ti1 C12 91.3(4) . . ?
C1 Ti1 C12 115.7(6) . . ?
C14 Ti1 C12 56.6(5) . . ?
C15 Ti1 C12 56.6(5) . . ?
O12 Ti1 C13 122.1(5) . . ?
O13 Ti1 C13 91.2(5) . . ?
C1 Ti1 C13 147.3(5) . . ?
C14 Ti1 C13 34.8(4) . . ?
C15 Ti1 C13 56.7(5) . . ?
C12 Ti1 C13 33.3(4) . . ?
O12 Ti1 C11 133.6(6) . . ?
O13 Ti1 C11 121.7(6) . . ?
C1 Ti1 C11 90.5(5) . . ?
C14 Ti1 C11 57.5(5) . . ?
C15 Ti1 C11 34.5(4) . . ?
C12 Ti1 C11 35.0(4) . . ?
C13 Ti1 C11 57.5(5) . . ?
O12 Ti1 Ti2 40.1(2) . . ?
O13 Ti1 Ti2 91.3(2) . . ?
C1 Ti1 Ti2 48.8(3) . . ?
C14 Ti1 Ti2 132.9(4) . . ?
C15 Ti1 Ti2 122.4(4) . . ?
C12 Ti1 Ti2 164.4(5) . . ?
C13 Ti1 Ti2 161.8(4) . . ?
C11 Ti1 Ti2 134.1(4) . . ?
O12 Ti1 Ti3 77.7(2) . . ?
O13 Ti1 Ti3 28.5(2) . . ?
C1 Ti1 Ti3 89.8(3) . . ?
C14 Ti1 Ti3 135.0(5) . . ?
C15 Ti1 Ti3 168.8(5) . . ?
C12 Ti1 Ti3 119.8(4) . . ?
C13 Ti1 Ti3 113.8(4) . . ?
C11 Ti1 Ti3 148.5(5) . . ?
Ti2 Ti1 Ti3 64.26(7) . . ?
O23 Ti2 O12 104.8(3) . . ?
O23 Ti2 C1 101.9(4) . . ?
O12 Ti2 C1 83.2(4) . . ?
O23 Ti2 C21 144.9(4) . . ?
O12 Ti2 C21 97.3(4) . . ?
C1 Ti2 C21 107.6(5) . . ?
O23 Ti2 C22 112.8(5) . . ?
O12 Ti2 C22 100.6(4) . . ?
C1 Ti2 C22 142.5(5) . . ?
C21 Ti2 C22 35.0(4) . . ?
O23 Ti2 C25 129.9(5) . . ?
O12 Ti2 C25 125.1(5) . . ?
C1 Ti2 C25 89.8(5) . . ?
C21 Ti2 C25 34.3(4) . . ?
C22 Ti2 C25 57.3(5) . . ?
O23 Ti2 C23 87.9(4) . . ?
O12 Ti2 C23 131.9(5) . . ?
C1 Ti2 C23 140.2(5) . . ?
C21 Ti2 C23 57.2(4) . . ?
C22 Ti2 C23 34.4(4) . . ?
C25 Ti2 C23 56.4(4) . . ?
O23 Ti2 C24 97.1(4) . . ?
O12 Ti2 C24 153.8(4) . . ?
C1 Ti2 C24 106.5(5) . . ?
C21 Ti2 C24 56.7(4) . . ?
C22 Ti2 C24 56.8(5) . . ?
C25 Ti2 C24 33.7(4) . . ?
C23 Ti2 C24 33.7(4) . . ?
O23 Ti2 Ti1 91.2(2) . . ?
O12 Ti2 Ti1 40.6(2) . . ?
C1 Ti2 Ti1 48.0(3) . . ?
C21 Ti2 Ti1 122.7(3) . . ?
C22 Ti2 Ti1 140.1(4) . . ?
C25 Ti2 Ti1 129.1(4) . . ?
C23 Ti2 Ti1 171.7(4) . . ?
C24 Ti2 Ti1 154.5(4) . . ?
O23 Ti2 Ti3 28.4(2) . . ?
O12 Ti2 Ti3 78.1(2) . . ?
C1 Ti2 Ti3 89.5(3) . . ?
C21 Ti2 Ti3 161.7(5) . . ?
C22 Ti2 Ti3 127.9(4) . . ?
C25 Ti2 Ti3 156.6(4) . . ?
C23 Ti2 Ti3 113.0(3) . . ?
C24 Ti2 Ti3 125.3(3) . . ?
Ti1 Ti2 Ti3 64.45(7) . . ?
O1 Ti3 O13 104.4(3) . . ?
O1 Ti3 O23 104.4(3) . . ?
O13 Ti3 O23 102.4(3) . . ?
O1 Ti3 C35 108.8(5) . . ?
O13 Ti3 C35 88.8(4) . . ?
O23 Ti3 C35 141.0(5) . . ?
O1 Ti3 C34 142.4(5) . . ?
O13 Ti3 C34 86.5(4) . . ?
O23 Ti3 C34 108.3(4) . . ?
C35 Ti3 C34 34.4(4) . . ?
O1 Ti3 C32 102.0(5) . . ?
O13 Ti3 C32 143.0(4) . . ?
O23 Ti3 C32 95.6(5) . . ?
C35 Ti3 C32 58.1(5) . . ?
C34 Ti3 C32 57.1(5) . . ?
O1 Ti3 C31 88.8(4) . . ?
O13 Ti3 C31 121.4(5) . . ?
O23 Ti3 C31 129.6(5) . . ?
C35 Ti3 C31 34.3(4) . . ?
C34 Ti3 C31 55.9(5) . . ?
C32 Ti3 C31 34.1(4) . . ?
O1 Ti3 C33 137.2(5) . . ?
O13 Ti3 C33 114.5(4) . . ?
O23 Ti3 C33 84.7(4) . . ?
C35 Ti3 C33 56.9(5) . . ?
C34 Ti3 C33 33.1(4) . . ?
C32 Ti3 C33 35.2(4) . . ?
C31 Ti3 C33 56.2(5) . . ?
O1 Ti3 Ti2 97.3(3) . . ?
O13 Ti3 Ti2 78.3(2) . . ?
O23 Ti3 Ti2 27.8(2) . . ?
C35 Ti3 Ti2 153.2(5) . . ?
C34 Ti3 Ti2 120.3(4) . . ?
C32 Ti3 Ti2 123.4(4) . . ?
C31 Ti3 Ti2 157.4(5) . . ?
C33 Ti3 Ti2 107.3(4) . . ?
O1 Ti3 Ti1 97.4(3) . . ?
O13 Ti3 Ti1 28.3(2) . . ?
O23 Ti3 Ti1 77.7(2) . . ?
C35 Ti3 Ti1 116.9(4) . . ?
C34 Ti3 Ti1 107.3(4) . . ?
C32 Ti3 Ti1 160.5(4) . . ?
C31 Ti3 Ti1 149.6(4) . . ?
C33 Ti3 Ti1 125.4(4) . . ?
Ti2 Ti3 Ti1 51.29(6) . . ?
O2 Ti4 O46 104.8(3) . . ?
O2 Ti4 O45 106.0(3) . . ?
O46 Ti4 O45 101.6(3) . . ?
O2 Ti4 C44 100.4(5) . . ?
O46 Ti4 C44 143.9(4) . . ?
O45 Ti4 C44 95.6(5) . . ?
O2 Ti4 C45 85.4(5) . . ?
O46 Ti4 C45 123.3(5) . . ?
O45 Ti4 C45 129.4(5) . . ?
C44 Ti4 C45 34.1(4) . . ?
O2 Ti4 C43 135.1(5) . . ?
O46 Ti4 C43 115.3(5) . . ?
O45 Ti4 C43 85.6(4) . . ?
C44 Ti4 C43 34.6(4) . . ?
C45 Ti4 C43 56.4(5) . . ?
O2 Ti4 C42 137.9(5) . . ?
O46 Ti4 C42 87.2(4) . . ?
O45 Ti4 C42 110.9(5) . . ?
C44 Ti4 C42 56.9(5) . . ?
C45 Ti4 C42 55.6(5) . . ?
C43 Ti4 C42 34.3(4) . . ?
O2 Ti4 C41 104.7(5) . . ?
O46 Ti4 C41 91.8(4) . . ?
O45 Ti4 C41 141.9(4) . . ?
C44 Ti4 C41 56.8(5) . . ?
C45 Ti4 C41 33.3(4) . . ?
C43 Ti4 C41 56.6(5) . . ?
C42 Ti4 C41 33.6(4) . . ?
O2 Ti4 Ti6 100.0(3) . . ?
O46 Ti4 Ti6 27.2(2) . . ?
O45 Ti4 Ti6 77.2(2) . . ?
C44 Ti4 Ti6 159.5(4) . . ?
C45 Ti4 Ti6 150.5(5) . . ?
C43 Ti4 Ti6 124.9(4) . . ?
C42 Ti4 Ti6 107.2(4) . . ?
C41 Ti4 Ti6 118.7(4) . . ?
O2 Ti4 Ti5 100.7(3) . . ?
O46 Ti4 Ti5 77.2(2) . . ?
O45 Ti4 Ti5 27.3(2) . . ?
C44 Ti4 Ti5 122.8(4) . . ?
C45 Ti4 Ti5 156.7(5) . . ?
C43 Ti4 Ti5 107.0(3) . . ?
C42 Ti4 Ti5 121.4(4) . . ?
C41 Ti4 Ti5 154.2(4) . . ?
Ti6 Ti4 Ti5 51.05(6) . . ?
O45 Ti5 O56 104.7(3) . . ?
O45 Ti5 C3 99.0(4) . . ?
O56 Ti5 C3 83.5(4) . . ?
O45 Ti5 C51 121.5(5) . . ?
O56 Ti5 C51 99.8(4) . . ?
C3 Ti5 C51 136.3(5) . . ?
O45 Ti5 C52 150.1(4) . . ?
O56 Ti5 C52 98.9(4) . . ?
C3 Ti5 C52 101.7(5) . . ?
C51 Ti5 C52 34.6(4) . . ?
O45 Ti5 C53 127.2(4) . . ?
O56 Ti5 C53 128.1(4) . . ?
C3 Ti5 C53 87.1(4) . . ?
C51 Ti5 C53 56.5(5) . . ?
C52 Ti5 C53 34.2(4) . . ?
O45 Ti5 C55 92.8(4) . . ?
O56 Ti5 C55 129.7(5) . . ?
C3 Ti5 C55 140.4(5) . . ?
C51 Ti5 C55 34.8(4) . . ?
C52 Ti5 C55 57.7(5) . . ?
C53 Ti5 C55 56.4(5) . . ?
O45 Ti5 C54 95.3(4) . . ?
O56 Ti5 C54 156.1(4) . . ?
C3 Ti5 C54 106.4(5) . . ?
C51 Ti5 C54 57.9(5) . . ?
C52 Ti5 C54 58.2(5) . . ?
C53 Ti5 C54 34.4(4) . . ?
C55 Ti5 C54 34.5(4) . . ?
O45 Ti5 Ti6 90.4(2) . . ?
O56 Ti5 Ti6 40.2(2) . . ?
C3 Ti5 Ti6 48.1(3) . . ?
C51 Ti5 Ti6 137.0(4) . . ?
C52 Ti5 Ti6 119.5(3) . . ?
C53 Ti5 Ti6 127.8(4) . . ?
C55 Ti5 Ti6 169.9(5) . . ?
C54 Ti5 Ti6 154.5(4) . . ?
O45 Ti5 Ti4 27.5(2) . . ?
O56 Ti5 Ti4 79.0(2) . . ?
C3 Ti5 Ti4 86.6(3) . . ?
C51 Ti5 Ti4 137.0(4) . . ?
C52 Ti5 Ti4 171.2(4) . . ?
C53 Ti5 Ti4 151.1(4) . . ?
C55 Ti5 Ti4 117.1(4) . . ?
C54 Ti5 Ti4 122.5(3) . . ?
Ti6 Ti5 Ti4 64.20(7) . . ?
O46 Ti6 O56 105.3(3) . . ?
O46 Ti6 C3 99.4(4) . . ?
O56 Ti6 C3 83.7(4) . . ?
O46 Ti6 C61 118.4(7) . . ?
O56 Ti6 C61 101.1(5) . . ?
C3 Ti6 C61 138.4(7) . . ?
O46 Ti6 C62 90.5(5) . . ?
O56 Ti6 C62 131.7(7) . . ?
C3 Ti6 C62 139.2(6) . . ?
C61 Ti6 C62 34.8(4) . . ?
O46 Ti6 C65 148.1(5) . . ?
O56 Ti6 C65 98.5(6) . . ?
C3 Ti6 C65 104.3(6) . . ?
C61 Ti6 C65 34.2(5) . . ?
C62 Ti6 C65 57.6(5) . . ?
O46 Ti6 C63 96.4(5) . . ?
O56 Ti6 C63 154.7(4) . . ?
C3 Ti6 C63 105.7(6) . . ?
C61 Ti6 C63 56.2(5) . . ?
C62 Ti6 C63 33.5(4) . . ?
C65 Ti6 C63 56.7(6) . . ?
O46 Ti6 C64 129.0(6) . . ?
O56 Ti6 C64 125.7(6) . . ?
C3 Ti6 C64 88.1(5) . . ?
C61 Ti6 C64 55.3(5) . . ?
C62 Ti6 C64 56.4(5) . . ?
C65 Ti6 C64 33.0(5) . . ?
C63 Ti6 C64 34.4(4) . . ?
O46 Ti6 Ti5 91.1(2) . . ?
O56 Ti6 Ti5 40.4(2) . . ?
C3 Ti6 Ti5 48.2(3) . . ?
C61 Ti6 Ti5 139.1(5) . . ?
C62 Ti6 Ti5 171.9(6) . . ?
C65 Ti6 Ti5 120.7(4) . . ?
C63 Ti6 Ti5 153.8(6) . . ?
C64 Ti6 Ti5 127.4(4) . . ?
O46 Ti6 Ti4 27.6(2) . . ?
O56 Ti6 Ti4 79.5(2) . . ?
C3 Ti6 Ti4 87.0(3) . . ?
C61 Ti6 Ti4 134.6(6) . . ?
C62 Ti6 Ti4 115.3(4) . . ?
C65 Ti6 Ti4 168.3(5) . . ?
C63 Ti6 Ti4 123.6(5) . . ?
C64 Ti6 Ti4 153.6(6) . . ?
Ti5 Ti6 Ti4 64.75(7) . . ?