# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_Cambridge         0222

_publ_contact_author_name        'Marc Henry'
_publ_contact_author_email       HENRY@CHIMIE.U-STRASBG.FR

_publ_section_title              
;
Rational design of titanium(IV) aryloxides complexes:
the case of a monomeric octahedral C2-symmetric titanium complex
;
loop_
_publ_author_name
'Marc Henry'
'Lionel Allouche'
'Carine Diebold'
'Clarisse Huguenard'
'Pierre Mobian'

# Attachment 's1081.cif'

data_e1081a
_database_code_depnum_ccdc_archive 'CCDC 727138'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 O6 Ti'
_chemical_formula_sum            'C54 H46 O6 Ti'
_chemical_formula_weight         838.81

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9778(3)
_cell_length_b                   10.8481(3)
_cell_length_c                   20.9057(5)
_cell_angle_alpha                86.959(2)
_cell_angle_beta                 80.036(2)
_cell_angle_gamma                79.613(2)
_cell_volume                     2191.62(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4954
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      25.09

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9757
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29806
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.55
_reflns_number_total             9762
_reflns_number_gt                5858
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1374P)^2^+0.7032P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9762
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2475
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001

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 0.7157(4) 0.9616(3) 0.04305(15) 0.0451(9) Uani 1 1 d G . .
C2 C 0.7972(5) 0.9932(4) 0.08510(18) 0.0394(18) Uani 0.506(6) 1 d PG A 1
H2 H 0.8220 0.9364 0.1190 0.047 Uiso 0.506(6) 1 calc PR A 1
C3 C 0.8425(6) 1.1078(5) 0.0775(3) 0.045(2) Uani 0.506(6) 1 d PG A 1
H3 H 0.8982 1.1293 0.1063 0.054 Uiso 0.506(6) 1 calc PR A 1
C4 C 0.8062(7) 1.1909(4) 0.0279(3) 0.048(4) Uani 0.506(6) 1 d PG A 1
H4 H 0.8372 1.2692 0.0228 0.058 Uiso 0.506(6) 1 calc PR A 1
C5 C 0.7247(7) 1.1593(4) -0.0141(3) 0.061(3) Uani 0.506(6) 1 d PG A 1
H5 H 0.6999 1.2161 -0.0480 0.073 Uiso 0.506(6) 1 calc PR A 1
C6 C 0.6794(5) 1.0447(4) -0.00656(19) 0.053(2) Uani 0.506(6) 1 d PG A 1
H6 H 0.6237 1.0231 -0.0353 0.064 Uiso 0.506(6) 1 calc PR A 1
Ti1 Ti 0.54344(7) 0.87001(6) 0.24255(3) 0.0318(2) Uani 1 1 d . . .
O1 O 0.5238(3) 0.7063(2) 0.24535(11) 0.0353(6) Uani 1 1 d . . .
O2 O 0.5485(3) 0.8780(2) 0.15119(11) 0.0380(6) Uani 1 1 d . A .
C2A C 0.8472(9) 0.9961(9) 0.0373(5) 0.055(2) Uani 0.494(6) 1 d P A 2
H2A H 0.9233 0.9299 0.0390 0.065 Uiso 0.494(6) 1 calc PR A 2
C3A C 0.8768(12) 1.1169(13) 0.0295(5) 0.063(3) Uani 0.494(6) 1 d P A 2
H3A H 0.9693 1.1316 0.0228 0.076 Uiso 0.494(6) 1 calc PR A 2
C4A C 0.7657(18) 1.2155(15) 0.0319(7) 0.055(3) Uani 0.494(6) 1 d P A 2
H4A H 0.7837 1.2989 0.0278 0.066 Uiso 0.494(6) 1 calc PR A 2
C5A C 0.6375(11) 1.1983(9) 0.0396(5) 0.060(3) Uani 0.494(6) 1 d P A 2
H5A H 0.5653 1.2686 0.0396 0.072 Uiso 0.494(6) 1 calc PR A 2
C6A C 0.6059(9) 1.0790(8) 0.0477(4) 0.049(2) Uani 0.494(6) 1 d P A 2
H6A H 0.5115 1.0700 0.0566 0.059 Uiso 0.494(6) 1 calc PR A 2
C7 C 0.6798(4) 0.8366(4) 0.04690(17) 0.0420(9) Uani 1 1 d . A .
C8 C 0.7295(5) 0.7564(4) -0.00451(19) 0.0546(11) Uani 1 1 d . . .
H8 H 0.7867 0.7835 -0.0418 0.066 Uiso 1 1 calc R A .
C9 C 0.6970(5) 0.6374(4) -0.0023(2) 0.0575(12) Uani 1 1 d . A .
H9 H 0.7350 0.5816 -0.0369 0.069 Uiso 1 1 calc R . .
C10 C 0.6090(4) 0.6009(4) 0.05059(18) 0.0475(10) Uani 1 1 d . . .
H10 H 0.5856 0.5197 0.0512 0.057 Uiso 1 1 calc R A .
C11 C 0.5527(4) 0.6781(3) 0.10332(17) 0.0377(8) Uani 1 1 d . A .
C12 C 0.5926(4) 0.7972(3) 0.10240(16) 0.0362(8) Uani 1 1 d . . .
C13 C 0.4454(4) 0.6350(3) 0.15403(17) 0.0366(8) Uani 1 1 d . . .
C14 C 0.4353(4) 0.6460(3) 0.22144(16) 0.0338(7) Uani 1 1 d . A .
C15 C 0.3366(4) 0.5969(3) 0.26554(18) 0.0372(8) Uani 1 1 d . . .
C16 C 0.2428(4) 0.5367(4) 0.24265(19) 0.0434(9) Uani 1 1 d . A .
H16 H 0.1745 0.5032 0.2724 0.052 Uiso 1 1 calc R . .
C17 C 0.2491(4) 0.5257(4) 0.17655(19) 0.0461(9) Uani 1 1 d . . .
H17 H 0.1852 0.4847 0.1609 0.055 Uiso 1 1 calc R A .
C18 C 0.3485(4) 0.5745(4) 0.13336(18) 0.0435(9) Uani 1 1 d . A .
H18 H 0.3512 0.5667 0.0881 0.052 Uiso 1 1 calc R . .
C19 C 0.3265(4) 0.6099(4) 0.33704(18) 0.0427(9) Uani 1 1 d . A .
C20 C 0.4431(5) 0.5853(4) 0.36719(18) 0.0463(9) Uani 1 1 d . . .
H20 H 0.5317 0.5629 0.3414 0.056 Uiso 1 1 calc R A .
C21 C 0.4325(5) 0.5928(4) 0.4334(2) 0.0575(12) Uani 1 1 d . A .
H21 H 0.5130 0.5741 0.4530 0.069 Uiso 1 1 calc R . .
C22 C 0.3040(6) 0.6278(5) 0.4714(2) 0.0655(14) Uani 1 1 d . . .
H22 H 0.2963 0.6337 0.5171 0.079 Uiso 1 1 calc R A .
C23 C 0.1864(5) 0.6543(5) 0.4423(2) 0.0630(13) Uani 1 1 d . A .
H23 H 0.0980 0.6783 0.4680 0.076 Uiso 1 1 calc R . .
C24 C 0.1986(5) 0.6457(4) 0.3758(2) 0.0532(11) Uani 1 1 d . . .
H24 H 0.1181 0.6647 0.3562 0.064 Uiso 1 1 calc R A .
O3 O 0.7267(2) 0.8359(2) 0.25426(10) 0.0315(5) Uani 1 1 d . . .
O4 O 0.4850(2) 0.9163(2) 0.33000(11) 0.0348(5) Uani 1 1 d . . .
C25 C 0.8657(4) 0.5862(3) 0.21604(17) 0.0353(8) Uani 1 1 d . . .
C26 C 0.9120(4) 0.6598(3) 0.16320(17) 0.0372(8) Uani 1 1 d . . .
H26 H 0.9177 0.7446 0.1696 0.045 Uiso 1 1 calc R . .
C27 C 0.9498(4) 0.6117(4) 0.10153(18) 0.0440(9) Uani 1 1 d . . .
H27 H 0.9820 0.6632 0.0661 0.053 Uiso 1 1 calc R . .
C28 C 0.9410(5) 0.4894(4) 0.09133(19) 0.0552(11) Uani 1 1 d . . .
H28 H 0.9669 0.4562 0.0490 0.066 Uiso 1 1 calc R . .
C29 C 0.8941(6) 0.4153(4) 0.1432(2) 0.0634(13) Uani 1 1 d . . .
H29 H 0.8878 0.3308 0.1365 0.076 Uiso 1 1 calc R . .
C30 C 0.8566(5) 0.4635(4) 0.2047(2) 0.0531(11) Uani 1 1 d . . .
H30 H 0.8238 0.4117 0.2399 0.064 Uiso 1 1 calc R . .
C31 C 0.8348(3) 0.6307(3) 0.28394(16) 0.0318(7) Uani 1 1 d . . .
C32 C 0.7690(3) 0.7526(3) 0.30100(16) 0.0312(7) Uani 1 1 d . . .
C33 C 0.7433(3) 0.7895(3) 0.36634(16) 0.0342(7) Uani 1 1 d . . .
C34 C 0.7853(4) 0.7030(4) 0.41356(17) 0.0385(8) Uani 1 1 d . . .
H34 H 0.7691 0.7273 0.4576 0.046 Uiso 1 1 calc R . .
C35 C 0.8503(4) 0.5822(4) 0.39773(17) 0.0413(9) Uani 1 1 d . . .
H35 H 0.8780 0.5240 0.4305 0.050 Uiso 1 1 calc R . .
C36 C 0.8744(4) 0.5474(3) 0.33341(17) 0.0372(8) Uani 1 1 d . . .
H36 H 0.9191 0.4644 0.3226 0.045 Uiso 1 1 calc R . .
C37 C 0.6712(4) 0.9158(3) 0.38823(16) 0.0338(7) Uani 1 1 d . . .
C38 C 0.5411(4) 0.9696(3) 0.37403(15) 0.0322(7) Uani 1 1 d . . .
C39 C 0.4644(4) 1.0788(3) 0.40542(16) 0.0367(8) Uani 1 1 d . . .
C40 C 0.5282(4) 1.1393(3) 0.44614(17) 0.0406(9) Uani 1 1 d . . .
H40 H 0.4801 1.2147 0.4664 0.049 Uiso 1 1 calc R . .
C41 C 0.6609(4) 1.0909(4) 0.45741(18) 0.0439(9) Uani 1 1 d . . .
H41 H 0.7044 1.1346 0.4838 0.053 Uiso 1 1 calc R . .
C42 C 0.7291(4) 0.9789(4) 0.43015(17) 0.0390(8) Uani 1 1 d . . .
H42 H 0.8176 0.9438 0.4401 0.047 Uiso 1 1 calc R . .
C43 C 0.3191(4) 1.1279(3) 0.39792(16) 0.0364(8) Uani 1 1 d . . .
C44 C 0.2247(4) 1.0478(4) 0.39921(17) 0.0436(9) Uani 1 1 d . . .
H44 H 0.2548 0.9598 0.4019 0.052 Uiso 1 1 calc R . .
C45 C 0.0868(5) 1.0949(5) 0.3965(2) 0.0557(11) Uani 1 1 d . . .
H45 H 0.0232 1.0392 0.3973 0.067 Uiso 1 1 calc R . .
C46 C 0.0417(5) 1.2243(5) 0.3928(2) 0.0587(12) Uani 1 1 d . . .
H46 H -0.0528 1.2570 0.3916 0.070 Uiso 1 1 calc R . .
C47 C 0.1349(5) 1.3038(4) 0.3908(2) 0.0546(11) Uani 1 1 d . . .
H47 H 0.1049 1.3918 0.3877 0.065 Uiso 1 1 calc R . .
C48 C 0.2719(4) 1.2565(4) 0.39320(18) 0.0462(10) Uani 1 1 d . . .
H48 H 0.3353 1.3127 0.3916 0.055 Uiso 1 1 calc R . .
O5 O 0.3217(3) 0.9295(3) 0.24868(12) 0.0422(6) Uani 1 1 d . . .
C49 C 0.2299(5) 0.9659(5) 0.2014(2) 0.0624(13) Uani 1 1 d . . .
H49 H 0.2788 0.9356 0.1578 0.075 Uiso 1 1 calc R . .
C50 C 0.1041(7) 0.9047(6) 0.2208(4) 0.113(3) Uani 1 1 d . . .
H50A H 0.1332 0.8154 0.2302 0.170 Uiso 1 1 calc R . .
H50B H 0.0505 0.9143 0.1852 0.170 Uiso 1 1 calc R . .
H50C H 0.0468 0.9447 0.2596 0.170 Uiso 1 1 calc R . .
C51 C 0.1916(6) 1.1067(6) 0.1983(3) 0.0907(19) Uani 1 1 d . . .
H51A H 0.1396 1.1368 0.2404 0.136 Uiso 1 1 calc R . .
H51B H 0.1345 1.1313 0.1645 0.136 Uiso 1 1 calc R . .
H51C H 0.2758 1.1434 0.1881 0.136 Uiso 1 1 calc R . .
O6 O 0.5609(3) 1.0631(2) 0.21501(12) 0.0412(6) Uani 1 1 d . . .
C53 C 0.7289(7) 1.1552(5) 0.2555(3) 0.0903(11) Uani 1 1 d . . .
H53A H 0.7472 1.0853 0.2863 0.135 Uiso 1 1 calc R . .
H53B H 0.7450 1.2323 0.2731 0.135 Uiso 1 1 calc R . .
H53C H 0.7908 1.1375 0.2140 0.135 Uiso 1 1 calc R . .
C54 C 0.5421(7) 1.2878(5) 0.2084(3) 0.0903(11) Uani 1 1 d . . .
H54A H 0.6038 1.2892 0.1665 0.135 Uiso 1 1 calc R . .
H54B H 0.5456 1.3608 0.2333 0.135 Uiso 1 1 calc R . .
H54C H 0.4473 1.2902 0.2009 0.135 Uiso 1 1 calc R . .
C52 C 0.5870(7) 1.1708(5) 0.2455(3) 0.0903(11) Uani 1 1 d . . .
H52 H 0.5278 1.1769 0.2894 0.108 Uiso 1 1 calc R . .

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 0.043(2) 0.059(3) 0.0312(18) 0.0074(16) -0.0003(16) -0.0131(19)
C2 0.048(5) 0.039(4) 0.032(4) -0.005(3) -0.005(3) -0.010(3)
C3 0.056(5) 0.041(4) 0.039(4) -0.001(3) -0.008(4) -0.014(4)
C4 0.034(9) 0.043(7) 0.060(7) 0.005(5) 0.008(5) -0.005(7)
C5 0.076(7) 0.058(6) 0.052(5) 0.020(4) -0.013(5) -0.023(5)
C6 0.049(5) 0.062(5) 0.048(5) 0.015(4) -0.009(4) -0.011(4)
Ti1 0.0336(4) 0.0312(3) 0.0291(3) -0.0007(2) -0.0044(2) -0.0029(3)
O1 0.0384(14) 0.0395(13) 0.0297(11) -0.0020(10) -0.0074(10) -0.0091(11)
O2 0.0452(15) 0.0359(13) 0.0314(12) -0.0007(10) -0.0054(11) -0.0037(11)
C2A 0.041(5) 0.054(5) 0.060(6) -0.004(4) 0.004(4) 0.003(4)
C3A 0.042(6) 0.079(8) 0.066(7) 0.001(6) 0.011(5) -0.022(5)
C4A 0.044(8) 0.061(7) 0.053(7) -0.002(5) 0.003(5) -0.002(7)
C5A 0.060(6) 0.057(6) 0.066(6) 0.015(4) -0.025(5) -0.008(5)
C6A 0.048(5) 0.049(5) 0.050(5) 0.012(4) -0.015(4) -0.005(4)
C7 0.042(2) 0.053(2) 0.0295(17) 0.0032(15) -0.0043(15) -0.0076(18)
C8 0.062(3) 0.061(3) 0.035(2) -0.0010(18) 0.0045(19) -0.006(2)
C9 0.069(3) 0.061(3) 0.037(2) -0.0151(19) 0.005(2) -0.006(2)
C10 0.056(3) 0.050(2) 0.037(2) -0.0119(17) -0.0062(18) -0.0075(19)
C11 0.039(2) 0.040(2) 0.0336(18) -0.0039(14) -0.0080(15) -0.0042(16)
C12 0.038(2) 0.042(2) 0.0270(16) -0.0014(14) -0.0068(14) -0.0006(16)
C13 0.038(2) 0.0357(18) 0.0352(18) -0.0034(14) -0.0064(15) -0.0039(15)
C14 0.0345(19) 0.0295(17) 0.0373(18) -0.0007(13) -0.0077(15) -0.0037(14)
C15 0.034(2) 0.0332(18) 0.0424(19) -0.0033(14) -0.0020(15) -0.0050(15)
C16 0.037(2) 0.044(2) 0.050(2) -0.0031(17) -0.0043(17) -0.0099(17)
C17 0.045(2) 0.047(2) 0.051(2) -0.0054(18) -0.0164(18) -0.0100(18)
C18 0.047(2) 0.050(2) 0.0373(19) -0.0066(16) -0.0109(17) -0.0109(18)
C19 0.049(2) 0.040(2) 0.0382(19) -0.0021(15) 0.0019(17) -0.0148(17)
C20 0.050(2) 0.050(2) 0.040(2) 0.0070(17) -0.0051(18) -0.0153(19)
C21 0.070(3) 0.064(3) 0.045(2) 0.013(2) -0.015(2) -0.028(2)
C22 0.094(4) 0.064(3) 0.043(2) -0.010(2) 0.001(3) -0.035(3)
C23 0.068(3) 0.066(3) 0.053(3) -0.014(2) 0.016(2) -0.027(3)
C24 0.055(3) 0.054(3) 0.049(2) -0.0114(19) 0.007(2) -0.018(2)
O3 0.0304(13) 0.0310(12) 0.0299(11) 0.0019(9) -0.0034(9) 0.0008(10)
O4 0.0333(13) 0.0360(13) 0.0337(12) -0.0050(10) -0.0067(10) 0.0000(10)
C25 0.0317(19) 0.0332(18) 0.0400(18) 0.0007(14) -0.0050(15) -0.0042(14)
C26 0.036(2) 0.0329(18) 0.0394(18) -0.0017(14) -0.0021(15) -0.0015(15)
C27 0.043(2) 0.049(2) 0.0367(19) -0.0022(16) 0.0002(16) -0.0043(18)
C28 0.077(3) 0.053(2) 0.036(2) -0.0117(18) -0.003(2) -0.014(2)
C29 0.097(4) 0.042(2) 0.050(2) -0.0075(19) -0.002(2) -0.019(2)
C30 0.077(3) 0.039(2) 0.043(2) 0.0001(17) 0.001(2) -0.018(2)
C31 0.0266(17) 0.0291(17) 0.0366(17) 0.0033(13) -0.0031(14) 0.0002(13)
C32 0.0248(17) 0.0338(17) 0.0326(16) 0.0028(13) -0.0027(13) -0.0021(13)
C33 0.0247(17) 0.0420(19) 0.0347(17) -0.0003(14) -0.0029(14) -0.0050(14)
C34 0.0316(19) 0.049(2) 0.0316(17) 0.0025(15) -0.0033(14) -0.0010(16)
C35 0.036(2) 0.046(2) 0.0361(18) 0.0095(15) -0.0035(15) 0.0024(16)
C36 0.0306(19) 0.0315(18) 0.0437(19) 0.0033(14) -0.0019(15) 0.0043(14)
C37 0.0320(19) 0.0373(18) 0.0299(16) -0.0013(13) -0.0029(14) -0.0024(15)
C38 0.0357(19) 0.0341(18) 0.0253(15) -0.0012(13) -0.0030(13) -0.0033(14)
C39 0.042(2) 0.0370(19) 0.0283(16) -0.0020(14) -0.0004(15) -0.0041(16)
C40 0.048(2) 0.0341(18) 0.0373(19) -0.0068(15) -0.0025(16) -0.0036(17)
C41 0.051(2) 0.045(2) 0.0370(19) -0.0058(16) -0.0100(17) -0.0101(18)
C42 0.033(2) 0.047(2) 0.0365(18) -0.0005(15) -0.0066(15) -0.0064(16)
C43 0.038(2) 0.0391(19) 0.0267(16) -0.0029(13) 0.0011(14) 0.0030(16)
C44 0.041(2) 0.048(2) 0.0363(19) 0.0013(16) 0.0008(16) -0.0003(18)
C45 0.044(3) 0.067(3) 0.051(2) 0.002(2) 0.0005(19) -0.006(2)
C46 0.045(3) 0.068(3) 0.051(2) 0.002(2) -0.002(2) 0.014(2)
C47 0.057(3) 0.051(3) 0.045(2) -0.0001(18) -0.001(2) 0.011(2)
C48 0.050(2) 0.039(2) 0.041(2) -0.0031(16) 0.0003(17) 0.0080(18)
O5 0.0357(14) 0.0518(16) 0.0383(13) -0.0013(11) -0.0128(11) 0.0004(12)
C49 0.043(3) 0.089(4) 0.052(2) -0.016(2) -0.021(2) 0.013(2)
C50 0.078(4) 0.082(4) 0.203(8) 0.003(5) -0.082(5) -0.018(4)
C51 0.074(4) 0.095(4) 0.107(5) 0.042(4) -0.040(3) -0.013(3)
O6 0.0448(15) 0.0284(12) 0.0473(14) 0.0010(10) -0.0070(12) 0.0006(11)
C53 0.119(3) 0.0497(17) 0.105(3) 0.0153(17) -0.019(2) -0.028(2)
C54 0.119(3) 0.0497(17) 0.105(3) 0.0153(17) -0.019(2) -0.028(2)
C52 0.119(3) 0.0497(17) 0.105(3) 0.0153(17) -0.019(2) -0.028(2)

_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 1.3900 . ?
C1 C6 1.3900 . ?
C1 C2A 1.412(10) . ?
C1 C7 1.458(5) . ?
C1 C6A 1.518(9) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
Ti1 O1 1.818(2) . ?
Ti1 O3 1.855(2) . ?
Ti1 O4 1.886(2) . ?
Ti1 O2 1.900(2) . ?
Ti1 O6 2.172(2) . ?
Ti1 O5 2.174(3) . ?
O1 C14 1.361(4) . ?
O2 C12 1.343(4) . ?
C2A C3A 1.390(14) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.391(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.306(18) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.382(12) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.384(5) . ?
C7 C12 1.421(5) . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(5) . ?
C11 C13 1.491(5) . ?
C13 C18 1.399(5) . ?
C13 C14 1.405(5) . ?
C14 C15 1.388(5) . ?
C15 C16 1.393(5) . ?
C15 C19 1.493(5) . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(6) . ?
C19 C20 1.395(6) . ?
C20 C21 1.375(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O3 C32 1.364(4) . ?
O4 C38 1.359(4) . ?
C25 C30 1.386(5) . ?
C25 C26 1.391(5) . ?
C25 C31 1.487(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.398(5) . ?
C31 C32 1.402(5) . ?
C32 C33 1.411(5) . ?
C33 C34 1.391(5) . ?
C33 C37 1.484(5) . ?
C34 C35 1.382(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.396(5) . ?
C37 C38 1.398(5) . ?
C38 C39 1.415(5) . ?
C39 C40 1.400(5) . ?
C39 C43 1.484(5) . ?
C40 C41 1.388(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.387(5) . ?
C43 C48 1.394(5) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O5 C49 1.453(5) . ?
C49 C51 1.507(8) . ?
C49 C50 1.509(8) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O6 C52 1.444(6) . ?
C53 C52 1.446(9) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C52 1.491(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52 1.0000 . ?

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 C6 120.0 . . ?
C2 C1 C2A 43.5(4) . . ?
C6 C1 C2A 92.3(4) . . ?
C2 C1 C7 119.9(3) . . ?
C6 C1 C7 119.8(3) . . ?
C2A C1 C7 129.0(5) . . ?
C2 C1 C6A 99.3(4) . . ?
C6 C1 C6A 51.7(4) . . ?
C2A C1 C6A 109.2(6) . . ?
C7 C1 C6A 121.7(4) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O1 Ti1 O3 94.65(11) . . ?
O1 Ti1 O4 102.45(11) . . ?
O3 Ti1 O4 91.24(10) . . ?
O1 Ti1 O2 90.82(10) . . ?
O3 Ti1 O2 105.57(11) . . ?
O4 Ti1 O2 157.75(11) . . ?
O1 Ti1 O6 166.19(10) . . ?
O3 Ti1 O6 90.79(10) . . ?
O4 Ti1 O6 90.09(10) . . ?
O2 Ti1 O6 75.48(10) . . ?
O1 Ti1 O5 90.81(11) . . ?
O3 Ti1 O5 167.73(10) . . ?
O4 Ti1 O5 76.84(10) . . ?
O2 Ti1 O5 85.29(10) . . ?
O6 Ti1 O5 86.40(10) . . ?
C14 O1 Ti1 132.3(2) . . ?
C12 O2 Ti1 135.6(2) . . ?
C3A C2A C1 126.7(8) . . ?
C3A C2A H2A 116.7 . . ?
C1 C2A H2A 116.7 . . ?
C2A C3A C4A 117.4(11) . . ?
C2A C3A H3A 121.3 . . ?
C4A C3A H3A 121.3 . . ?
C5A C4A C3A 122.8(13) . . ?
C5A C4A H4A 118.6 . . ?
C3A C4A H4A 118.6 . . ?
C4A C5A C6A 120.7(11) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C5A C6A C1 122.8(8) . . ?
C5A C6A H6A 118.6 . . ?
C1 C6A H6A 118.6 . . ?
C8 C7 C12 119.8(4) . . ?
C8 C7 C1 119.6(3) . . ?
C12 C7 C1 120.6(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 119.2(4) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 122.7(4) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C13 118.0(3) . . ?
C12 C11 C13 124.1(3) . . ?
O2 C12 C11 123.1(3) . . ?
O2 C12 C7 117.4(3) . . ?
C11 C12 C7 119.5(3) . . ?
C18 C13 C14 116.6(3) . . ?
C18 C13 C11 117.7(3) . . ?
C14 C13 C11 125.7(3) . . ?
O1 C14 C15 117.9(3) . . ?
O1 C14 C13 120.1(3) . . ?
C15 C14 C13 122.0(3) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 C19 121.4(3) . . ?
C16 C15 C19 119.2(3) . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 122.2(3) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C24 C19 C20 117.9(4) . . ?
C24 C19 C15 120.4(4) . . ?
C20 C19 C15 121.7(3) . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C32 O3 Ti1 121.3(2) . . ?
C38 O4 Ti1 134.7(2) . . ?
C30 C25 C26 117.8(3) . . ?
C30 C25 C31 119.1(3) . . ?
C26 C25 C31 123.0(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.5(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 C25 118.6(3) . . ?
C32 C31 C25 123.3(3) . . ?
O3 C32 C31 119.8(3) . . ?
O3 C32 C33 119.5(3) . . ?
C31 C32 C33 120.7(3) . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 C37 117.5(3) . . ?
C32 C33 C37 123.7(3) . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 119.1(3) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C35 C36 C31 122.0(3) . . ?
C35 C36 H36 119.0 . . ?
C31 C36 H36 119.0 . . ?
C42 C37 C38 118.1(3) . . ?
C42 C37 C33 118.6(3) . . ?
C38 C37 C33 122.9(3) . . ?
O4 C38 C37 120.2(3) . . ?
O4 C38 C39 118.6(3) . . ?
C37 C38 C39 121.2(3) . . ?
C40 C39 C38 118.0(3) . . ?
C40 C39 C43 119.7(3) . . ?
C38 C39 C43 122.3(3) . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C37 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C44 C43 C48 118.2(4) . . ?
C44 C43 C39 121.0(3) . . ?
C48 C43 C39 120.6(4) . . ?
C43 C44 C45 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 119.5(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C49 O5 Ti1 134.6(2) . . ?
O5 C49 C51 109.5(4) . . ?
O5 C49 C50 108.7(5) . . ?
C51 C49 C50 111.6(4) . . ?
O5 C49 H49 109.0 . . ?
C51 C49 H49 109.0 . . ?
C50 C49 H49 109.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 O6 Ti1 136.9(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O6 C52 C53 111.6(5) . . ?
O6 C52 C54 110.3(5) . . ?
C53 C52 C54 113.5(5) . . ?
O6 C52 H52 107.0 . . ?
C53 C52 H52 107.0 . . ?
C54 C52 H52 107.0 . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.081