# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2004


data_global
_journal_name_full               J.Mater.Chem.
#===========================================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)
_journal_coden_Cambridge         1145
_audit_creation_date             06-08-04
# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Marc Henry'
_publ_contact_author_address     
;
Chemistry
Université Louis Pasteur
4, Rue Blaise Pascal
Strasbourg
67070
FRANCE
;

_publ_contact_author_email       HENRY@CHIMIE.U-STRASBG.FR
_publ_contact_letter             
;
;
_publ_requested_category         FM
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

#===========================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title              
;
Molecular recognition using titanium(IV)
(oxo)alkoxides and titanium(IV) (oxo)aryloxides
;

# 4. TEXT
_publ_section_abstract           
; ?
;
_publ_section_comment            
; ?
;
_publ_section_exptl_prep         
; ?
;

_publ_section_exptl_refinement   
; ?
;

_publ_section_references         
;

Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989).  SIR.  J. Appl. Cryst. 22, 389-393.
OpenMoleN, Interactive Intelligent Structure  solution (1997)
Nonius B.V., Delft, The Netherlands.
KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands.
Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326.
Walker, N. & Stuart, D. (1983). Acta Cryst.,  A39, 158-166.
;
_publ_section_figure_captions    
; ?
;
_publ_section_acknowledgements   
; ?
;
loop_
_publ_author_name
'Marc Henry'
'Clarisse Huguenard'
'Abdelhamid Senouci'
'Mfeddel Yaakoub'

#===========================================================================
# If more than one structure is reported, sections 5-10 should be filled in
# per structure. For each data set, replace the ? in the data_? line below
# by a unique identifier.

data_jmp59b
_database_code_depnum_ccdc_archive 'CCDC 240743'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H65 O13 Ti3'
_chemical_formula_sum            'C64 H65 O13 Ti3'
_chemical_formula_weight         1185.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8950(2)
_cell_length_b                   12.9300(3)
_cell_length_c                   22.4330(4)
_cell_angle_alpha                89.2040(16)
_cell_angle_beta                 86.2390(15)
_cell_angle_gamma                72.2170(16)
_cell_volume                     3278.25(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18281
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      30.00

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      1.201
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1238
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8860
_exptl_absorpt_correction_T_max  0.9001
_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            49393
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         30.00
_reflns_number_total             18281
_reflns_number_gt                13777
_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^)+(0.1258P)^2^+5.8638P] 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_extinction_coef       ?
_refine_ls_number_reflns         18281
_refine_ls_number_parameters     687
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2541
_refine_ls_wR_factor_gt          0.2289
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.049
_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
Ti1 Ti 0.53402(4) 0.10637(4) 0.25439(2) 0.01738(12) Uani 1 1 d . . .
Ti2 Ti 0.56987(6) 0.29873(5) 0.32064(3) 0.02906(15) Uani 1 1 d . . .
Ti3 Ti 0.73546(5) 0.06063(5) 0.34056(2) 0.02289(14) Uani 1 1 d . . .
O1 O 0.43583(19) 0.04742(18) 0.22114(9) 0.0219(4) Uani 1 1 d . . .
O2 O 0.67278(18) 0.00174(17) 0.20191(9) 0.0193(4) Uani 1 1 d . . .
O3 O 0.81351(19) -0.03934(18) 0.26717(9) 0.0226(4) Uani 1 1 d . . .
O4 O 0.5173(2) 0.21755(17) 0.18433(9) 0.0216(4) Uani 1 1 d . . .
O5 O 0.5246(2) 0.36167(18) 0.23630(10) 0.0289(5) Uani 1 1 d . . .
O6 O 0.58417(19) 0.01272(18) 0.32187(9) 0.0223(4) Uani 1 1 d . . .
O7 O 0.65659(19) 0.16359(18) 0.27815(9) 0.0210(4) Uani 1 1 d . . .
O8 O 0.4332(2) 0.22300(19) 0.30314(10) 0.0265(5) Uani 1 1 d . . .
O9 O 0.4567(3) 0.4010(3) 0.36453(16) 0.0605(8) Uani 1 1 d . . .
O10 O 0.6822(4) 0.3631(4) 0.3188(2) 0.0748(8) Uani 1 1 d . . .
O11 O 0.6290(2) 0.1919(2) 0.38648(10) 0.0322(5) Uani 1 1 d . . .
O12 O 0.7605(2) -0.0453(2) 0.39666(11) 0.0354(6) Uani 1 1 d . . .
O13 O 0.8703(3) 0.0908(3) 0.34454(16) 0.0574(6) Uani 1 1 d . . .
C1 C 0.4185(4) -0.0193(4) 0.17383(19) 0.0411(9) Uani 1 1 d . . .
H1 H 0.4918 -0.0822 0.1665 0.049 Uiso 1 1 calc R . .
C2 C 0.3157(5) -0.0616(5) 0.1935(2) 0.0584(13) Uani 1 1 d . . .
H2A H 0.3365 -0.1090 0.2281 0.088 Uiso 1 1 calc R . .
H2B H 0.2990 -0.1028 0.1606 0.088 Uiso 1 1 calc R . .
H2C H 0.2455 -0.0003 0.2043 0.088 Uiso 1 1 calc R . .
C3 C 0.3945(4) 0.0463(4) 0.11816(18) 0.0466(10) Uani 1 1 d . . .
H3A H 0.3237 0.1089 0.1255 0.070 Uiso 1 1 calc R . .
H3B H 0.3815 0.0013 0.0861 0.070 Uiso 1 1 calc R . .
H3C H 0.4623 0.0716 0.1064 0.070 Uiso 1 1 calc R . .
C4 C 0.7778(3) -0.0402(2) 0.21547(13) 0.0191(5) Uani 1 1 d . . .
C5 C 0.8748(2) -0.0933(2) 0.16558(13) 0.0190(5) Uani 1 1 d . . .
C6 C 0.9308(3) -0.0053(2) 0.14316(13) 0.0205(5) Uani 1 1 d . . .
C7 C 0.9101(3) 0.0934(3) 0.17273(15) 0.0308(7) Uani 1 1 d . . .
H7 H 0.8582 0.1097 0.2077 0.037 Uiso 1 1 calc R . .
C8 C 0.9655(4) 0.1684(3) 0.15107(19) 0.0416(9) Uani 1 1 d . . .
H8 H 0.9512 0.2353 0.1717 0.050 Uiso 1 1 calc R . .
C9 C 1.0406(4) 0.1471(3) 0.10014(17) 0.0363(8) Uani 1 1 d . . .
H9 H 1.0781 0.1987 0.0859 0.044 Uiso 1 1 calc R . .
C10 C 1.0606(3) 0.0503(3) 0.07034(15) 0.0296(7) Uani 1 1 d . . .
H10 H 1.1120 0.0350 0.0352 0.036 Uiso 1 1 calc R . .
C11 C 1.0062(3) -0.0252(3) 0.09122(14) 0.0252(6) Uani 1 1 d . . .
H11 H 1.0204 -0.0914 0.0699 0.030 Uiso 1 1 calc R . .
C12 C 0.8250(3) -0.1322(2) 0.11118(13) 0.0202(5) Uani 1 1 d . . .
C13 C 0.8847(3) -0.2327(3) 0.08389(15) 0.0291(7) Uani 1 1 d . . .
H13 H 0.9536 -0.2790 0.1005 0.035 Uiso 1 1 calc R . .
C14 C 0.8440(4) -0.2653(3) 0.03288(16) 0.0348(8) Uani 1 1 d . . .
H14 H 0.8864 -0.3330 0.0145 0.042 Uiso 1 1 calc R . .
C15 C 0.7440(4) -0.2016(4) 0.00881(15) 0.0366(8) Uani 1 1 d . . .
H15 H 0.7149 -0.2259 -0.0250 0.044 Uiso 1 1 calc R . .
C16 C 0.6853(3) -0.1007(4) 0.03426(15) 0.0369(8) Uani 1 1 d . . .
H16 H 0.6163 -0.0553 0.0173 0.044 Uiso 1 1 calc R . .
C17 C 0.7266(3) -0.0656(3) 0.08439(14) 0.0277(6) Uani 1 1 d . . .
H17 H 0.6873 0.0047 0.1005 0.033 Uiso 1 1 calc R . .
C18 C 0.9656(3) -0.1883(3) 0.19477(14) 0.0244(6) Uani 1 1 d . . .
C19 C 1.0822(3) -0.1924(3) 0.2001(2) 0.0411(9) Uani 1 1 d . . .
H19 H 1.1089 -0.1343 0.1852 0.049 Uiso 1 1 calc R . .
C20 C 1.1611(4) -0.2807(4) 0.2271(3) 0.0583(13) Uani 1 1 d . . .
H20 H 1.2404 -0.2815 0.2311 0.070 Uiso 1 1 calc R . .
C21 C 1.1245(4) -0.3663(4) 0.2478(2) 0.0568(13) Uani 1 1 d . . .
H21 H 1.1788 -0.4270 0.2654 0.068 Uiso 1 1 calc R . .
C22 C 1.0095(4) -0.3642(3) 0.2430(2) 0.0429(9) Uani 1 1 d . . .
H22 H 0.9842 -0.4234 0.2574 0.051 Uiso 1 1 calc R . .
C23 C 0.9297(3) -0.2761(3) 0.21711(17) 0.0322(7) Uani 1 1 d . . .
H23 H 0.8500 -0.2751 0.2145 0.039 Uiso 1 1 calc R . .
C24 C 0.5146(3) 0.3157(2) 0.18849(13) 0.0217(5) Uani 1 1 d . . .
C25 C 0.4955(3) 0.3846(2) 0.12993(13) 0.0210(5) Uani 1 1 d . . .
C26 C 0.5594(3) 0.3114(2) 0.07685(14) 0.0224(6) Uani 1 1 d . . .
C27 C 0.6766(3) 0.2462(3) 0.08135(16) 0.0308(7) Uani 1 1 d . . .
H27 H 0.7121 0.2427 0.1183 0.037 Uiso 1 1 calc R . .
C28 C 0.7413(3) 0.1870(3) 0.03323(17) 0.0371(8) Uani 1 1 d . . .
H28 H 0.8210 0.1441 0.0371 0.045 Uiso 1 1 calc R . .
C29 C 0.6904(4) 0.1901(3) -0.02087(17) 0.0384(8) Uani 1 1 d . . .
H29 H 0.7351 0.1499 -0.0542 0.046 Uiso 1 1 calc R . .
C30 C 0.5738(4) 0.2521(3) -0.02583(17) 0.0381(8) Uani 1 1 d . . .
H30 H 0.5379 0.2534 -0.0625 0.046 Uiso 1 1 calc R . .
C31 C 0.5090(3) 0.3126(3) 0.02269(15) 0.0281(6) Uani 1 1 d . . .
H31 H 0.4293 0.3553 0.0187 0.034 Uiso 1 1 calc R . .
C32 C 0.5430(3) 0.4818(3) 0.13613(16) 0.0269(6) Uani 1 1 d . . .
C33 C 0.4892(4) 0.5619(3) 0.17887(18) 0.0348(8) Uani 1 1 d . . .
H33 H 0.4233 0.5562 0.2034 0.042 Uiso 1 1 calc R . .
C34 C 0.5311(4) 0.6500(3) 0.1859(2) 0.0472(11) Uani 1 1 d . . .
H34 H 0.4933 0.7041 0.2151 0.057 Uiso 1 1 calc R . .
C35 C 0.6277(4) 0.6597(3) 0.1507(3) 0.0535(13) Uani 1 1 d . . .
H35 H 0.6568 0.7194 0.1560 0.064 Uiso 1 1 calc R . .
C36 C 0.6803(4) 0.5821(4) 0.1082(3) 0.0548(13) Uani 1 1 d . . .
H36 H 0.7461 0.5885 0.0837 0.066 Uiso 1 1 calc R . .
C37 C 0.6387(3) 0.4935(3) 0.1004(2) 0.0375(8) Uani 1 1 d . . .
H37 H 0.6759 0.4408 0.0704 0.045 Uiso 1 1 calc R . .
C38 C 0.3608(3) 0.4258(3) 0.12102(14) 0.0244(6) Uani 1 1 d . . .
C39 C 0.2870(3) 0.3645(3) 0.13802(17) 0.0325(7) Uani 1 1 d . . .
H39 H 0.3181 0.2977 0.1582 0.039 Uiso 1 1 calc R . .
C40 C 0.1678(3) 0.3994(3) 0.1260(2) 0.0426(9) Uani 1 1 d . . .
H40 H 0.1180 0.3571 0.1387 0.051 Uiso 1 1 calc R . .
C41 C 0.1218(3) 0.4947(4) 0.0957(2) 0.0445(10) Uani 1 1 d . . .
H41 H 0.0405 0.5185 0.0876 0.053 Uiso 1 1 calc R . .
C42 C 0.1942(4) 0.5554(3) 0.0771(2) 0.0431(9) Uani 1 1 d . . .
H42 H 0.1632 0.6206 0.0556 0.052 Uiso 1 1 calc R . .
C43 C 0.3134(3) 0.5213(3) 0.08989(18) 0.0351(8) Uani 1 1 d . . .
H43 H 0.3627 0.5640 0.0771 0.042 Uiso 1 1 calc R . .
C44 C 0.5544(3) -0.0810(3) 0.34521(16) 0.0347(8) Uani 1 1 d . . .
H44 H 0.5919 -0.1003 0.3841 0.042 Uiso 1 1 calc R . .
C45 C 0.6049(5) -0.1751(4) 0.3038(2) 0.0531(12) Uani 1 1 d . . .
H45A H 0.5700 -0.1580 0.2651 0.080 Uiso 1 1 calc R . .
H45B H 0.5871 -0.2391 0.3207 0.080 Uiso 1 1 calc R . .
H45C H 0.6908 -0.1901 0.2983 0.080 Uiso 1 1 calc R . .
C46 C 0.4208(4) -0.0530(5) 0.3575(2) 0.0568(14) Uani 1 1 d . . .
H46A H 0.3935 0.0067 0.3866 0.085 Uiso 1 1 calc R . .
H46B H 0.4014 -0.1168 0.3736 0.085 Uiso 1 1 calc R . .
H46C H 0.3817 -0.0309 0.3202 0.085 Uiso 1 1 calc R . .
C47 C 0.3084(4) 0.2658(5) 0.3141(2) 0.0573(10) Uani 1 1 d D . .
C48 C 0.2287(8) 0.2324(10) 0.2744(4) 0.0573(10) Uani 0.50 1 d PD . .
C49 C 0.2635(9) 0.2830(10) 0.3782(4) 0.0573(10) Uani 0.50 1 d PD . .
C48A C 0.2498(8) 0.3673(8) 0.2958(4) 0.0573(10) Uani 0.50 1 d PD . .
C49A C 0.2852(9) 0.2368(10) 0.3822(4) 0.0573(10) Uani 0.50 1 d PD . .
C50 C 0.4435(10) 0.4920(8) 0.4005(4) 0.0605(8) Uani 0.50 1 d PD . .
C51 C 0.3403(10) 0.5027(10) 0.4494(5) 0.0605(8) Uani 0.50 1 d PD . .
C52 C 0.4104(10) 0.5887(9) 0.3570(5) 0.0605(8) Uani 0.50 1 d PD . .
C50A C 0.3704(11) 0.5000(8) 0.3835(4) 0.0605(8) Uani 0.50 1 d PD . .
C51A C 0.3657(11) 0.6031(9) 0.3541(5) 0.0605(8) Uani 0.50 1 d PD . .
C52A C 0.3795(11) 0.5032(10) 0.4548(4) 0.0605(8) Uani 0.50 1 d PD . .
C53 C 0.7083(7) 0.4582(6) 0.3019(3) 0.0748(8) Uani 1 1 d . . .
H53 H 0.6344 0.5134 0.2897 0.090 Uiso 1 1 calc R . .
C54 C 0.7545(6) 0.5026(6) 0.3517(3) 0.0748(8) Uani 1 1 d . . .
H54A H 0.7009 0.5087 0.3874 0.112 Uiso 1 1 calc R . .
H54B H 0.7603 0.5746 0.3409 0.112 Uiso 1 1 calc R . .
H54C H 0.8330 0.4541 0.3598 0.112 Uiso 1 1 calc R . .
C55 C 0.7976(6) 0.4263(5) 0.2463(3) 0.0748(8) Uani 1 1 d . . .
H55A H 0.8611 0.3600 0.2548 0.112 Uiso 1 1 calc R . .
H55B H 0.8315 0.4853 0.2370 0.112 Uiso 1 1 calc R . .
H55C H 0.7565 0.4134 0.2120 0.112 Uiso 1 1 calc R . .
C56 C 0.6110(5) 0.2138(5) 0.44995(17) 0.0592(14) Uani 1 1 d . . .
H56 H 0.5635 0.2918 0.4558 0.071 Uiso 1 1 calc R . .
C57 C 0.5402(6) 0.1455(7) 0.4779(2) 0.090(2) Uani 1 1 d . . .
H57A H 0.4713 0.1521 0.4547 0.136 Uiso 1 1 calc R . .
H57B H 0.5135 0.1704 0.5190 0.136 Uiso 1 1 calc R . .
H57C H 0.5894 0.0694 0.4782 0.136 Uiso 1 1 calc R . .
C58 C 0.7279(6) 0.1968(6) 0.4768(2) 0.0764(19) Uani 1 1 d . . .
H58A H 0.7719 0.1192 0.4763 0.115 Uiso 1 1 calc R . .
H58B H 0.7142 0.2237 0.5181 0.115 Uiso 1 1 calc R . .
H58C H 0.7738 0.2365 0.4535 0.115 Uiso 1 1 calc R . .
C59 C 0.8548(4) -0.1157(4) 0.42626(19) 0.0512(11) Uani 1 1 d . . .
H59 H 0.9112 -0.0752 0.4352 0.061 Uiso 1 1 calc R . .
C60 C 0.9190(6) -0.2105(6) 0.3860(3) 0.083(2) Uani 1 1 d . . .
H60A H 0.8667 -0.2543 0.3794 0.125 Uiso 1 1 calc R . .
H60B H 0.9896 -0.2553 0.4049 0.125 Uiso 1 1 calc R . .
H60C H 0.9426 -0.1837 0.3477 0.125 Uiso 1 1 calc R . .
C61 C 0.8071(6) -0.1504(6) 0.4844(3) 0.086(2) Uani 1 1 d . . .
H61A H 0.7621 -0.0859 0.5078 0.129 Uiso 1 1 calc R . .
H61B H 0.8729 -0.1939 0.5069 0.129 Uiso 1 1 calc R . .
H61C H 0.7551 -0.1938 0.4762 0.129 Uiso 1 1 calc R . .
C62 C 0.9859(4) 0.0928(5) 0.3335(2) 0.0574(6) Uani 1 1 d D . .
C63 C 1.0718(8) -0.0157(8) 0.3225(5) 0.0574(6) Uani 0.50 1 d PD . .
C64 C 1.0101(8) 0.1492(9) 0.3919(4) 0.0574(6) Uani 0.50 1 d PD . .
C63A C 1.0795(8) 0.0083(9) 0.3600(5) 0.0574(6) Uani 0.50 1 d PD . .
C64A C 0.9968(8) 0.1925(8) 0.3101(5) 0.0574(6) Uani 0.50 1 d PD . .

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
Ti1 0.0190(2) 0.0208(2) 0.0147(2) -0.00082(17) 0.00013(17) -0.00984(19)
Ti2 0.0390(3) 0.0271(3) 0.0236(3) -0.0074(2) -0.0047(2) -0.0130(3)
Ti3 0.0239(3) 0.0333(3) 0.0154(2) 0.0002(2) -0.00297(19) -0.0141(2)
O1 0.0221(10) 0.0261(10) 0.0217(10) 0.0019(8) -0.0036(8) -0.0132(9)
O2 0.0175(9) 0.0236(10) 0.0177(9) -0.0011(7) -0.0006(7) -0.0078(8)
O3 0.0214(10) 0.0295(11) 0.0177(9) 0.0022(8) -0.0035(8) -0.0084(9)
O4 0.0273(11) 0.0194(9) 0.0203(9) 0.0012(7) -0.0022(8) -0.0105(8)
O5 0.0414(14) 0.0215(10) 0.0259(11) -0.0024(8) -0.0017(10) -0.0129(10)
O6 0.0248(10) 0.0297(11) 0.0171(9) 0.0042(8) -0.0021(8) -0.0154(9)
O7 0.0258(10) 0.0251(10) 0.0165(9) -0.0018(7) -0.0010(8) -0.0141(9)
O8 0.0289(11) 0.0279(11) 0.0221(10) -0.0057(8) 0.0046(9) -0.0089(9)
O9 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
O10 0.0857(19) 0.0739(17) 0.0807(18) 0.0005(14) -0.0220(15) -0.0448(16)
O11 0.0415(14) 0.0402(13) 0.0174(10) -0.0071(9) -0.0017(9) -0.0157(11)
O12 0.0403(14) 0.0476(15) 0.0211(11) 0.0101(10) -0.0088(10) -0.0164(12)
O13 0.0408(12) 0.0883(19) 0.0546(14) -0.0024(13) -0.0065(10) -0.0359(13)
C1 0.045(2) 0.042(2) 0.040(2) -0.0017(16) -0.0090(17) -0.0183(18)
C2 0.072(3) 0.079(3) 0.050(3) 0.006(2) -0.015(2) -0.059(3)
C3 0.054(3) 0.064(3) 0.0317(19) -0.0001(18) -0.0092(17) -0.031(2)
C4 0.0192(12) 0.0213(13) 0.0188(12) 0.0020(10) 0.0002(10) -0.0093(11)
C5 0.0163(12) 0.0207(13) 0.0205(12) -0.0003(10) -0.0009(10) -0.0063(10)
C6 0.0172(12) 0.0230(13) 0.0222(13) 0.0005(10) -0.0003(10) -0.0076(11)
C7 0.0401(18) 0.0308(16) 0.0266(15) -0.0061(12) 0.0094(13) -0.0202(15)
C8 0.055(2) 0.0342(18) 0.043(2) -0.0114(16) 0.0156(18) -0.0291(19)
C9 0.044(2) 0.0373(18) 0.0371(18) 0.0005(15) 0.0071(16) -0.0280(17)
C10 0.0259(15) 0.0358(17) 0.0282(15) -0.0010(13) 0.0079(12) -0.0128(14)
C11 0.0215(14) 0.0274(15) 0.0267(15) -0.0026(12) 0.0041(11) -0.0083(12)
C12 0.0205(13) 0.0219(13) 0.0207(12) -0.0016(10) 0.0010(10) -0.0103(11)
C13 0.0340(17) 0.0257(15) 0.0265(15) -0.0048(12) 0.0041(13) -0.0087(13)
C14 0.054(2) 0.0281(16) 0.0266(16) -0.0069(13) 0.0077(15) -0.0206(16)
C15 0.044(2) 0.057(2) 0.0199(14) -0.0055(14) 0.0022(13) -0.0321(19)
C16 0.0267(16) 0.064(3) 0.0206(15) -0.0018(15) -0.0015(12) -0.0139(17)
C17 0.0257(15) 0.0348(17) 0.0196(13) -0.0041(12) 0.0004(11) -0.0050(13)
C18 0.0216(14) 0.0236(14) 0.0263(14) 0.0027(11) -0.0034(11) -0.0042(11)
C19 0.0255(17) 0.040(2) 0.057(2) 0.0144(18) -0.0111(16) -0.0083(15)
C20 0.028(2) 0.057(3) 0.087(4) 0.023(3) -0.021(2) -0.0045(19)
C21 0.045(2) 0.044(2) 0.071(3) 0.021(2) -0.020(2) 0.004(2)
C22 0.047(2) 0.0289(18) 0.050(2) 0.0121(16) -0.0097(19) -0.0065(17)
C23 0.0287(16) 0.0291(16) 0.0381(18) 0.0070(14) -0.0038(14) -0.0076(14)
C24 0.0231(13) 0.0204(13) 0.0229(13) -0.0003(10) -0.0011(11) -0.0086(11)
C25 0.0217(13) 0.0180(12) 0.0239(13) 0.0019(10) -0.0019(11) -0.0068(11)
C26 0.0242(14) 0.0189(13) 0.0238(13) 0.0041(10) -0.0002(11) -0.0066(11)
C27 0.0274(16) 0.0308(16) 0.0290(16) 0.0055(13) -0.0030(13) -0.0009(13)
C28 0.0286(17) 0.0360(18) 0.0364(18) 0.0035(15) -0.0001(14) 0.0047(15)
C29 0.041(2) 0.0365(19) 0.0290(17) -0.0043(14) 0.0053(15) 0.0006(16)
C30 0.038(2) 0.044(2) 0.0273(16) -0.0018(14) -0.0040(14) -0.0052(17)
C31 0.0263(15) 0.0278(15) 0.0282(15) 0.0000(12) -0.0027(12) -0.0049(13)
C32 0.0263(15) 0.0207(14) 0.0356(17) 0.0064(12) -0.0086(13) -0.0087(12)
C33 0.0409(19) 0.0220(15) 0.044(2) 0.0002(14) -0.0117(16) -0.0106(14)
C34 0.060(3) 0.0212(16) 0.065(3) 0.0016(17) -0.025(2) -0.0157(18)
C35 0.059(3) 0.0305(19) 0.085(3) 0.016(2) -0.037(3) -0.029(2)
C36 0.043(2) 0.040(2) 0.090(4) 0.025(2) -0.014(2) -0.026(2)
C37 0.0307(17) 0.0309(17) 0.054(2) 0.0114(16) -0.0035(16) -0.0149(15)
C38 0.0217(14) 0.0228(14) 0.0277(14) -0.0044(11) -0.0017(11) -0.0052(11)
C39 0.0270(16) 0.0285(16) 0.0430(19) -0.0020(14) -0.0018(14) -0.0097(14)
C40 0.0272(18) 0.039(2) 0.065(3) -0.0085(19) -0.0031(17) -0.0146(16)
C41 0.0234(17) 0.043(2) 0.063(3) -0.0158(19) -0.0088(17) -0.0027(16)
C42 0.0304(18) 0.0351(19) 0.056(2) -0.0002(17) -0.0119(17) 0.0031(15)
C43 0.0290(17) 0.0300(17) 0.045(2) 0.0054(15) -0.0053(15) -0.0061(14)
C44 0.0397(19) 0.045(2) 0.0290(16) 0.0183(15) -0.0092(14) -0.0271(17)
C45 0.073(3) 0.035(2) 0.061(3) 0.0078(19) -0.009(2) -0.029(2)
C46 0.045(2) 0.099(4) 0.042(2) 0.028(2) -0.0041(18) -0.044(3)
C47 0.0346(16) 0.086(3) 0.0422(16) -0.0198(18) 0.0135(13) -0.0070(17)
C48 0.0346(16) 0.086(3) 0.0422(16) -0.0198(18) 0.0135(13) -0.0070(17)
C49 0.0346(16) 0.086(3) 0.0422(16) -0.0198(18) 0.0135(13) -0.0070(17)
C48A 0.0346(16) 0.086(3) 0.0422(16) -0.0198(18) 0.0135(13) -0.0070(17)
C49A 0.0346(16) 0.086(3) 0.0422(16) -0.0198(18) 0.0135(13) -0.0070(17)
C50 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
C51 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
C52 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
C50A 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
C51A 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
C52A 0.0655(19) 0.0518(14) 0.0563(14) -0.0309(11) -0.0061(13) -0.0043(14)
C53 0.0857(19) 0.0739(17) 0.0807(18) 0.0005(14) -0.0220(15) -0.0448(16)
C54 0.0857(19) 0.0739(17) 0.0807(18) 0.0005(14) -0.0220(15) -0.0448(16)
C55 0.0857(19) 0.0739(17) 0.0807(18) 0.0005(14) -0.0220(15) -0.0448(16)
C56 0.070(3) 0.074(3) 0.0175(16) -0.0130(18) -0.0029(18) 0.002(3)
C57 0.078(4) 0.150(7) 0.030(2) 0.020(3) 0.014(3) -0.020(4)
C58 0.098(5) 0.090(4) 0.042(3) -0.024(3) -0.029(3) -0.023(4)
C59 0.046(2) 0.072(3) 0.032(2) 0.016(2) -0.0143(18) -0.012(2)
C60 0.076(4) 0.092(5) 0.054(3) 0.011(3) -0.013(3) 0.019(4)
C61 0.085(4) 0.113(5) 0.046(3) 0.043(3) -0.013(3) -0.012(4)
C62 0.0408(12) 0.0883(19) 0.0546(14) -0.0024(13) -0.0065(10) -0.0359(13)
C63 0.0408(12) 0.0883(19) 0.0546(14) -0.0024(13) -0.0065(10) -0.0359(13)
C64 0.0408(12) 0.0883(19) 0.0546(14) -0.0024(13) -0.0065(10) -0.0359(13)
C63A 0.0408(12) 0.0883(19) 0.0546(14) -0.0024(13) -0.0065(10) -0.0359(13)
C64A 0.0408(12) 0.0883(19) 0.0546(14) -0.0024(13) -0.0065(10) -0.0359(13)

_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
Ti1 O1 1.782(2) . ?
Ti1 O8 1.918(2) . ?
Ti1 O7 1.931(2) . ?
Ti1 O6 1.934(2) . ?
Ti1 O2 2.090(2) . ?
Ti1 O4 2.093(2) . ?
Ti1 Ti2 3.0676(8) . ?
Ti1 Ti3 3.0884(7) . ?
Ti2 O10 1.775(4) . ?
Ti2 O9 1.818(3) . ?
Ti2 O7 1.960(2) . ?
Ti2 O11 2.018(3) . ?
Ti2 O5 2.087(2) . ?
Ti2 O8 2.196(2) . ?
Ti2 Ti3 3.1513(9) . ?
Ti3 O13 1.771(3) . ?
Ti3 O12 1.817(2) . ?
Ti3 O7 1.993(2) . ?
Ti3 O11 2.027(3) . ?
Ti3 O3 2.090(2) . ?
Ti3 O6 2.141(2) . ?
O1 C1 1.441(5) . ?
O2 C4 1.257(4) . ?
O3 C4 1.262(3) . ?
O4 C24 1.265(4) . ?
O5 C24 1.263(4) . ?
O6 C44 1.445(4) . ?
O8 C47 1.422(5) . ?
O9 C50 1.398(9) . ?
O9 C50A 1.424(10) . ?
O10 C53 1.399(7) . ?
O11 C56 1.445(4) . ?
O12 C59 1.409(5) . ?
O13 C62 1.389(5) . ?
C1 C3 1.493(6) . ?
C1 C2 1.524(6) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.557(4) . ?
C5 C18 1.538(4) . ?
C5 C12 1.545(4) . ?
C5 C6 1.547(4) . ?
C6 C7 1.393(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.391(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.385(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.397(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.566(4) . ?
C25 C26 1.537(4) . ?
C25 C32 1.539(4) . ?
C25 C38 1.552(4) . ?
C26 C31 1.387(4) . ?
C26 C27 1.401(4) . ?
C27 C28 1.378(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 C37 1.394(5) . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.367(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(6) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.385(5) . ?
C38 C43 1.390(5) . ?
C39 C40 1.394(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.488(6) . ?
C44 C46 1.526(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48A 1.356(9) . ?
C47 C49 1.496(8) . ?
C47 C48 1.500(9) . ?
C47 C49A 1.596(10) . ?
C50 C50A 0.949(14) . ?
C50 C52 1.544(13) . ?
C50 C51 1.567(13) . ?
C51 C50A 1.497(15) . ?
C52 C51A 0.516(15) . ?
C52 C50A 1.474(17) . ?
C50A C51A 1.466(13) . ?
C50A C52A 1.611(12) . ?
C53 C54 1.474(8) . ?
C53 C55 1.558(10) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.501(9) . ?
C56 C58 1.505(8) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.505(7) . ?
C59 C60 1.507(8) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64A 1.424(10) . ?
C62 C63A 1.454(10) . ?
C62 C63 1.475(9) . ?
C62 C64 1.591(9) . ?

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
O1 Ti1 O8 104.83(10) . . ?
O1 Ti1 O7 170.42(10) . . ?
O8 Ti1 O7 83.26(10) . . ?
O1 Ti1 O6 102.72(9) . . ?
O8 Ti1 O6 93.57(10) . . ?
O7 Ti1 O6 81.56(9) . . ?
O1 Ti1 O2 88.21(9) . . ?
O8 Ti1 O2 165.88(10) . . ?
O7 Ti1 O2 83.29(9) . . ?
O6 Ti1 O2 88.68(9) . . ?
O1 Ti1 O4 90.39(9) . . ?
O8 Ti1 O4 87.60(9) . . ?
O7 Ti1 O4 84.77(9) . . ?
O6 Ti1 O4 166.03(9) . . ?
O2 Ti1 O4 86.91(8) . . ?
O1 Ti1 Ti2 148.59(8) . . ?
O8 Ti1 Ti2 45.39(7) . . ?
O7 Ti1 Ti2 38.30(7) . . ?
O6 Ti1 Ti2 90.82(7) . . ?
O2 Ti1 Ti2 120.71(6) . . ?
O4 Ti1 Ti2 80.11(6) . . ?
O1 Ti1 Ti3 143.37(7) . . ?
O8 Ti1 Ti3 92.72(7) . . ?
O7 Ti1 Ti3 38.79(6) . . ?
O6 Ti1 Ti3 43.30(6) . . ?
O2 Ti1 Ti3 79.39(6) . . ?
O4 Ti1 Ti3 122.76(6) . . ?
Ti2 Ti1 Ti3 61.580(19) . . ?
O10 Ti2 O9 97.8(2) . . ?
O10 Ti2 O7 99.68(17) . . ?
O9 Ti2 O7 162.24(15) . . ?
O10 Ti2 O11 98.18(17) . . ?
O9 Ti2 O11 98.55(15) . . ?
O7 Ti2 O11 75.96(9) . . ?
O10 Ti2 O5 89.32(16) . . ?
O9 Ti2 O5 97.64(14) . . ?
O7 Ti2 O5 85.64(9) . . ?
O11 Ti2 O5 161.03(10) . . ?
O10 Ti2 O8 168.37(16) . . ?
O9 Ti2 O8 87.68(14) . . ?
O7 Ti2 O8 75.69(9) . . ?
O11 Ti2 O8 91.09(10) . . ?
O5 Ti2 O8 79.76(9) . . ?
O10 Ti2 Ti1 134.97(16) . . ?
O9 Ti2 Ti1 126.11(13) . . ?
O7 Ti2 Ti1 37.64(6) . . ?
O11 Ti2 Ti1 85.80(7) . . ?
O5 Ti2 Ti1 76.69(7) . . ?
O8 Ti2 Ti1 38.43(6) . . ?
O10 Ti2 Ti3 96.83(15) . . ?
O9 Ti2 Ti3 136.69(13) . . ?
O7 Ti2 Ti3 37.49(6) . . ?
O11 Ti2 Ti3 38.93(7) . . ?
O5 Ti2 Ti3 123.09(7) . . ?
O8 Ti2 Ti3 85.96(6) . . ?
Ti1 Ti2 Ti3 59.534(18) . . ?
O13 Ti3 O12 97.87(15) . . ?
O13 Ti3 O7 101.91(14) . . ?
O12 Ti3 O7 160.22(11) . . ?
O13 Ti3 O11 97.79(15) . . ?
O12 Ti3 O11 102.47(12) . . ?
O7 Ti3 O11 75.04(9) . . ?
O13 Ti3 O3 87.89(14) . . ?
O12 Ti3 O3 97.23(11) . . ?
O7 Ti3 O3 83.49(9) . . ?
O11 Ti3 O3 158.49(9) . . ?
O13 Ti3 O6 170.68(14) . . ?
O12 Ti3 O6 85.27(10) . . ?
O7 Ti3 O6 75.17(8) . . ?
O11 Ti3 O6 90.05(10) . . ?
O3 Ti3 O6 83.00(9) . . ?
O13 Ti3 Ti1 137.13(12) . . ?
O12 Ti3 Ti1 123.41(9) . . ?
O7 Ti3 Ti1 37.38(6) . . ?
O11 Ti3 Ti1 85.08(7) . . ?
O3 Ti3 Ti1 76.84(6) . . ?
O6 Ti3 Ti1 38.27(6) . . ?
O13 Ti3 Ti2 98.04(14) . . ?
O12 Ti3 Ti2 139.77(9) . . ?
O7 Ti3 Ti2 36.78(6) . . ?
O11 Ti3 Ti2 38.71(7) . . ?
O3 Ti3 Ti2 120.05(6) . . ?
O6 Ti3 Ti2 84.91(6) . . ?
Ti1 Ti3 Ti2 58.886(18) . . ?
C1 O1 Ti1 147.2(2) . . ?
C4 O2 Ti1 127.20(19) . . ?
C4 O3 Ti3 129.8(2) . . ?
C24 O4 Ti1 126.38(19) . . ?
C24 O5 Ti2 131.1(2) . . ?
C44 O6 Ti1 133.1(2) . . ?
C44 O6 Ti3 126.74(19) . . ?
Ti1 O6 Ti3 98.42(9) . . ?
Ti1 O7 Ti2 104.06(10) . . ?
Ti1 O7 Ti3 103.82(10) . . ?
Ti2 O7 Ti3 105.73(10) . . ?
C47 O8 Ti1 133.7(3) . . ?
C47 O8 Ti2 128.6(3) . . ?
Ti1 O8 Ti2 96.18(10) . . ?
C50 O9 Ti2 140.6(6) . . ?
C50A O9 Ti2 162.9(5) . . ?
C53 O10 Ti2 143.5(4) . . ?
C56 O11 Ti2 126.5(3) . . ?
C56 O11 Ti3 130.5(3) . . ?
Ti2 O11 Ti3 102.36(10) . . ?
C59 O12 Ti3 139.3(3) . . ?
C62 O13 Ti3 162.9(4) . . ?
O1 C1 C3 109.4(3) . . ?
O1 C1 C2 108.5(4) . . ?
C3 C1 C2 111.3(4) . . ?
O1 C1 H1 109.2 . . ?
C3 C1 H1 109.2 . . ?
C2 C1 H1 109.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O2 C4 O3 124.8(3) . . ?
O2 C4 C5 119.3(2) . . ?
O3 C4 C5 115.8(2) . . ?
C18 C5 C12 111.2(2) . . ?
C18 C5 C6 111.5(2) . . ?
C12 C5 C6 107.3(2) . . ?
C18 C5 C4 106.5(2) . . ?
C12 C5 C4 113.2(2) . . ?
C6 C5 C4 107.1(2) . . ?
C7 C6 C11 118.1(3) . . ?
C7 C6 C5 122.8(3) . . ?
C11 C6 C5 119.1(3) . . ?
C6 C7 C8 120.1(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C17 C12 C13 117.7(3) . . ?
C17 C12 C5 121.5(3) . . ?
C13 C12 C5 120.5(3) . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C19 C18 C23 117.8(3) . . ?
C19 C18 C5 123.3(3) . . ?
C23 C18 C5 118.9(3) . . ?
C18 C19 C20 121.0(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O5 C24 O4 124.7(3) . . ?
O5 C24 C25 118.4(3) . . ?
O4 C24 C25 116.9(3) . . ?
C26 C25 C32 111.2(3) . . ?
C26 C25 C38 109.3(2) . . ?
C32 C25 C38 109.8(2) . . ?
C26 C25 C24 108.8(2) . . ?
C32 C25 C24 109.4(2) . . ?
C38 C25 C24 108.2(2) . . ?
C31 C26 C27 118.0(3) . . ?
C31 C26 C25 122.8(3) . . ?
C27 C26 C25 119.1(3) . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.4(3) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.8(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C37 118.0(3) . . ?
C33 C32 C25 119.5(3) . . ?
C37 C32 C25 122.5(3) . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 119.1(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.8(4) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C32 C37 C36 120.7(4) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C43 118.0(3) . . ?
C39 C38 C25 121.7(3) . . ?
C43 C38 C25 120.0(3) . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 119.6(4) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 120.9(4) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
O6 C44 C45 110.0(3) . . ?
O6 C44 C46 110.0(3) . . ?
C45 C44 C46 113.2(4) . . ?
O6 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48A C47 O8 120.5(6) . . ?
C48A C47 C49 96.0(7) . . ?
O8 C47 C49 116.3(5) . . ?
C48A C47 C48 83.7(7) . . ?
O8 C47 C48 119.4(4) . . ?
C49 C47 C48 114.6(6) . . ?
C48A C47 C49A 117.2(6) . . ?
O8 C47 C49A 104.2(5) . . ?
C48 C47 C49A 111.4(7) . . ?
C50A C50 O9 71.8(8) . . ?
C50A C50 C52 67.7(11) . . ?
O9 C50 C52 104.2(7) . . ?
C50A C50 C51 68.0(10) . . ?
O9 C50 C51 109.6(9) . . ?
C52 C50 C51 110.1(8) . . ?
C51A C52 C50A 79(2) . . ?
C51A C52 C50 113(2) . . ?
C50 C50A O9 68.9(9) . . ?
C50 C50A C51A 94.7(12) . . ?
O9 C50A C51A 121.2(9) . . ?
C50 C50A C52 75.8(11) . . ?
O9 C50A C52 106.7(9) . . ?
C50 C50A C51 76.0(9) . . ?
O9 C50A C51 112.3(9) . . ?
C51A C50A C51 117.6(9) . . ?
C52 C50A C51 118.3(8) . . ?
C50 C50A C52A 58.5(9) . . ?
O9 C50A C52A 104.5(8) . . ?
C51A C50A C52A 113.5(8) . . ?
C52 C50A C52A 108.1(9) . . ?
C52 C51A C50A 81(2) . . ?
O10 C53 C54 111.0(6) . . ?
O10 C53 C55 105.6(5) . . ?
C54 C53 C55 113.4(6) . . ?
O10 C53 H53 108.9 . . ?
C54 C53 H53 108.9 . . ?
C55 C53 H53 108.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 C57 109.0(5) . . ?
O11 C56 C58 110.2(4) . . ?
C57 C56 C58 113.6(5) . . ?
O11 C56 H56 108.0 . . ?
C57 C56 H56 108.0 . . ?
C58 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O12 C59 C61 109.0(4) . . ?
O12 C59 C60 109.5(4) . . ?
C61 C59 C60 112.5(5) . . ?
O12 C59 H59 108.6 . . ?
C61 C59 H59 108.6 . . ?
C60 C59 H59 108.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O13 C62 C64A 114.8(6) . . ?
O13 C62 C63A 117.9(5) . . ?
C64A C62 C63A 125.3(6) . . ?
O13 C62 C63 113.4(5) . . ?
C64A C62 C63 125.9(7) . . ?
O13 C62 C64 103.3(5) . . ?
C64A C62 C64 78.5(6) . . ?
C63A C62 C64 76.3(6) . . ?
C63 C62 C64 112.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.117

data_st1040
_database_code_depnum_ccdc_archive 'CCDC 244826'
#===========================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H63 O11 Ti3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C27 H63 O11 Ti3'
_chemical_formula_weight         707.50
_chemical_melting_point          ?
_chemical_compound_source        ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
Ti ? 0.248 0.446 International_Tables_Vol_IV_Table_2.3.1

#===========================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 2 h'
_symmetry_space_group_name_Hall  ' R 3 2"'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,+x-y,+z
-x+y,-x,+z
+y,+x,-z
+x-y,-y,-z
-x,-x+y,-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3+y,1/3+x,1/3-z
2/3+x-y,1/3-y,1/3-z
2/3-x,1/3-x+y,1/3-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3+y,2/3+x,2/3-z
1/3+x-y,2/3-y,2/3-z
1/3-x,2/3-x+y,2/3-z
_cell_length_a                   17.9240(6)
_cell_length_b                   17.9240(6)
_cell_length_c                   20.966(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5833.5(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    173
_cell_measurement_reflns_used    3888
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      29.1
_cell_special_details            
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    none
_exptl_crystal_F_000             2274
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.908
#===========================================================================
# 7. EXPERIMENTAL DATA
_diffrn_special_details          
; ?
;
_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_source                   xray_tube
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_measurement_details      
;
3888 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance ==  36. mm.
Scan angle ==  1.8 deg 1 scans of   60 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :
Set 1 Theta ==   -7.80 Omega ==    0.00 Kappa ==    0.00   67 frames
Friedel pairs were averaged. Internal R == 0.04
;
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3888
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         29.11
_reflns_number_total             1838
_reflns_number_gt                1184
_reflns_threshold_expression     >3.0\s(I)
_computing_structure_solution    
;
Direct_methods_(SIR,_Burla_et_al.,_1989)
;
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics    ?
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
#===========================================================================

# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_number_reflns         1184
_refine_ls_number_parameters     118
_refine_ls_number_restraints     6
_refine_ls_number_constraints    12
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_R_factor_all          0.153
_refine_ls_R_factor_gt           0.100
_refine_ls_wR_factor_all         0.168
_refine_ls_wR_factor_ref         0.129
_refine_ls_goodness_of_fit_all   1.496
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_shift/su_max          0.018
_refine_ls_shift/esd_mean        0.002
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.185
#===========================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
TI 0.7219(1) 0.2784(1) 0.08640(7) 0.0317(6) 1.000 Uani ? ? Ti
O1 0.6667 0.3333 0.0396(5) 0.0278 1.000 Uani ? ? O
O2 0.6667 0.3333 0.1526(5) 0.0380 1.000 Uani ? ? O
O3 0.7653(5) 0.2461(4) 0.0226(3) 0.056(3) 1.000 Uani ? ? O
C1 0.7969 0.2516 -0.0391 0.0742 1.000 Uani ? ? C
C2 0.769(2) 0.162(1) -0.0639(7) 0.10(1) 1.000 Uani ? ? C
C3 0.7798 0.2919 -0.0826 0.1700 1.000 Uani ? ? C
O4 0.5982(8) 0.1900(4) 0.0859(3) 0.039(3) 1.000 Uani ? ? O
C4 0.543(2) 0.1015(8) 0.1100(6) 0.065(7) 1.000 Uani ? ? C
C5 0.460(1) 0.060(1) 0.0916(9) 0.05(1) 1.000 Uani ? ? C
C6 0.593(1) 0.051(1) 0.0869(8) 0.076(9) 1.000 Uani ? ? C
O5 0.7532(4) 0.2403(4) 0.1550(3) 0.047(3) 1.000 Uani ? ? O
C7 0.7500(7) 0.2329(7) 0.2225(5) 0.054(5) 1.000 Uani ? ? C
C8 0.695(1) 0.150(1) 0.2469(7) 0.066(8) 1.000 Uani ? ? C
C9 0.848(1) 0.259(1) 0.2413(8) 0.071(9) 1.000 Uani ? ? C
H1 0.8571 0.2870 -0.0326 0.1364 1.000 Uiso calc C1 H
H2 0.7904 0.1657 -0.1059 0.1526 1.000 Uiso calc C2 H
H3 0.7909 0.1348 -0.0368 0.1526 1.000 Uiso calc C2 H
H4 0.7077 0.1287 -0.0645 0.1526 1.000 Uiso calc C2 H
H5 0.8056 0.2900 -0.1217 0.2442 1.000 Uiso calc C3 H
H6 0.7191 0.2651 -0.0880 0.2442 1.000 Uiso calc C3 H
H7 0.8020 0.3502 -0.0701 0.2442 1.000 Uiso calc C3 H
H8 0.5370 0.1037 0.1548 0.0944 1.000 Uiso calc C4 H
H9 0.4314 0.0040 0.1100 0.1141 1.000 Uiso calc C5 H
H10 0.4332 0.0912 0.1053 0.1141 1.000 Uiso calc C5 H
H11 0.4571 0.0551 0.0464 0.1141 1.000 Uiso calc C5 H
H12 0.5610 -0.0075 0.1005 0.1040 1.000 Uiso calc C6 H
H13 0.5968 0.0527 0.0417 0.1040 1.000 Uiso calc C6 H
H14 0.6487 0.0776 0.1049 0.1040 1.000 Uiso calc C6 H
H15 0.7282 0.2674 0.2395 0.0639 1.000 Uiso calc C7 H
H16 0.6975 0.1513 0.2922 0.0937 1.000 Uiso calc C8 H
H17 0.6378 0.1301 0.2333 0.0937 1.000 Uiso calc C8 H
H18 0.7135 0.1114 0.2317 0.0937 1.000 Uiso calc C8 H
H19 0.8525 0.2562 0.2863 0.0943 1.000 Uiso calc C9 H
H20 0.8627 0.2206 0.2214 0.0943 1.000 Uiso calc C9 H
H21 0.8865 0.3163 0.2272 0.0943 1.000 Uiso calc C9 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
TI 0.0249(5) 0.0521(7) 0.0245(6) 0.0259(4) 0.0057(6) 0.0047(7) Ti
O1 0.034(4) 0.0340 0.019(4) 0.0170 0.0000 0.0000 O
O2 0.044(4) 0.0439 0.028(5) 0.0220 0.0000 0.0000 O
O3 0.093(4) 0.066(3) 0.030(3) 0.060(2) 0.017(3) 0.004(3) O
C1 0.2003 0.07(1) 0.028(5) 0.06(1) 0.029(9) 0.013(7) C
C2 0.21(2) 0.14(1) 0.031(6) 0.109(9) 0.006(9) -0.020(8) C
C3 0.0961 0.24(3) 0.22(3) 0.07(2) 0.03(2) 0.00(3) C
O4 0.051(3) 0.024(3) 0.048(3) 0.015(3) -0.029(4) -0.000(3) O
C4 0.13(1) 0.035(5) 0.059(6) 0.045(6) 0.02(1) 0.009(5) C
C5 0.08(1) 0.022(7) 0.08(1) -0.033(9) 0.00(1) -0.013(7) C
C6 0.13(1) 0.056(7) 0.058(9) 0.055(6) 0.005(9) -0.011(7) C
O5 0.061(3) 0.059(3) 0.028(3) 0.047(2) -0.010(3) -0.005(3) O
C7 0.079(5) 0.065(5) 0.030(4) 0.056(3) 0.000(4) 0.003(4) C
C8 0.072(9) 0.10(1) 0.041(6) 0.039(7) 0.003(7) 0.037(6) C
C9 0.10(1) 0.069(9) 0.053(8) 0.042(7) -0.009(9) -0.002(8) C
# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TI O1 1.972(5) . . ?
TI O1 1.972(5) . 2_655 ?
TI O1 1.972(5) . 3_665 ?
TI O2 2.203(7) . . ?
TI O2 2.203(7) . 2_655 ?
TI O2 2.203(7) . 3_665 ?
TI O3 1.784(8) . . ?
TI O4 1.98(1) . . ?
TI O4 2.06(1) . 2_655 ?
TI O5 1.798(8) . . ?
O3 C1 1.394(6) . . ?
C1 C2 1.52(2) . . ?
C1 C3 1.2923 . . ?
O4 C4 1.48(1) . . ?
C4 C5 1.34(3) . . ?
C4 C6 1.63(4) . . ?
O5 C7 1.42(1) . . ?
C7 C8 1.41(2) . . ?
C7 C9 1.63(3) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 TI O2 68.9(3) . . . ?
O1 TI O3 101.4(4) . . . ?
O1 TI O4 75.9(3) . . . ?
O1 TI O4 74.1(3) . . 2_655 ?
O1 TI O5 156.6(4) . . . ?
O2 TI O3 169.9(4) . . . ?
O2 TI O4 77.7(3) . . . ?
O2 TI O4 76.1(3) . . 2_655 ?
O2 TI O5 87.7(4) . . . ?
O3 TI O4 103.4(4) . . . ?
O3 TI O4 98.7(3) . . 2_655 ?
O3 TI O5 102.0(4) . . . ?
O4 TI O4 145.6(5) . . 2_655 ?
O4 TI O5 97.9(3) . . . ?
O4 TI O5 103.0(3) 2_655 . . ?
TI O1 TI 97.4(3) . . 2_655 ?
TI O1 TI 97.4(3) . . 3_665 ?
TI O1 TI 97.4(3) 2_655 . 3_665 ?
TI O2 TI 84.5(3) . . 2_655 ?
TI O2 TI 84.5(3) . . 3_665 ?
TI O2 TI 84.5(3) 2_655 . 3_665 ?
TI O3 C1 154.1(6) . . . ?
O3 C1 C2 109.6(7) . . . ?
O3 C1 C3 119.5(4) . . . ?
C2 C1 C3 107.8(8) . . . ?
TI O4 TI 94.4(3) . . 3_665 ?
TI O4 C4 137(1) . . . ?
TI O4 C4 121(1) 3_665 . . ?
O4 C4 C5 117(1) . . . ?
O4 C4 C6 103(1) . . . ?
C5 C4 C6 111(1) . . . ?
TI O5 C7 145.8(9) . . . ?
O5 C7 C8 115.8(9) . . . ?
O5 C7 C9 103(1) . . . ?
C8 C7 C9 107(1) . . . ?

data_st112
_database_code_depnum_ccdc_archive 'CCDC 244827'
#===========================================================================
# 5. CHEMICAL DATA
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C27 H63 O11 Ti3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C27 H63 O11 Ti3'
_chemical_formula_weight         707.50
_chemical_melting_point          ?
_chemical_compound_source        ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1
H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1
O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1
Ti ? 0.248 0.446 International_Tables_Vol_IV_Table_2.3.1

#===========================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,+y,-z
-x,-y,-z
+x,-y,+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,+z
_cell_length_a                   17.3967(4)
_cell_length_b                   17.9221(4)
_cell_length_c                   12.4873(1)
_cell_angle_alpha                90
_cell_angle_beta                 92.465(9)
_cell_angle_gamma                90
_cell_volume                     3889.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    14509
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      26.4
_cell_special_details            
;
Cell parameters refined using Scalepack part of DENZO
Z. Otwinowski, W. Minor, 1997
;
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1516
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
#===========================================================================
# 7. EXPERIMENTAL DATA
_diffrn_special_details          
; ?
;
_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_source                   xray_tube
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_measurement_details      
;
180 frames, 90 sec/frame, delta phi == 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 25 mm.
;
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14509
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.5
_diffrn_reflns_theta_max         26.36
_reflns_number_total             4112
_reflns_number_gt                3605
_reflns_threshold_expression     >3.0\s(I)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics    ?
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
#===========================================================================
# 8. REFINEMENT DATA

_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      '4Fo^2^/(\s^2^(Fo^2^)+0.0036 Fo^4^)+6.0'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_expression ?
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         3605
_refine_ls_number_parameters     235
_refine_ls_number_restraints     27
_refine_ls_number_constraints    0
_refine_ls_abs_structure_details 
; ?
;
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.094
_refine_ls_wR_factor_all         0.149
_refine_ls_wR_factor_ref         0.149
_refine_ls_goodness_of_fit_all   1.797
_refine_ls_goodness_of_fit_ref   1.807
_refine_ls_shift/su_max          0.064
_refine_ls_shift/esd_mean        0.011
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.274
#===========================================================================
# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
TI1 0.30805(6) 0.0000 0.14250(8) 0.0388(5) 1.000 Uani ? ? Ti
TI2 0.22533(4) 0.08271(4) 0.30812(6) 0.0395(4) 1.000 Uani ? ? Ti
O1 0.2071(2) 0.0000 0.2058(3) 0.037(2) 1.000 Uani ? ? O
O2 0.3199(3) 0.0000 0.3203(4) 0.049(2) 1.000 Uani ? ? O
O3 0.2829(3) 0.0000 0.0026(4) 0.058(3) 1.000 Uani ? ? O
C1 0.2223(7) 0.0000 -0.0736(9) 0.12(1) 1.000 Uani ? ? C
C2 0.1595(9) 0.054(1) -0.063(1) 0.098(9) 0.500 Uani ? ? C
C2a 0.2443(9) 0.036(1) -0.172(1) 0.10(1) 0.500 Uani ? ? C
O4 0.4115(3) 0.0000 0.1416(4) 0.050(2) 1.000 Uani ? ? O
C3 0.4811(4) 0.0000 0.2045(6) 0.055(4) 1.000 Uani ? ? C
C4 0.5268(5) 0.0682(7) 0.180(1) 0.145(7) 1.000 Uani ? ? C
O5 0.2887(2) 0.1086(2) 0.1801(3) 0.049(2) 1.000 Uani ? ? O
C5 0.3355(4) 0.1734(4) 0.1624(6) 0.079(4) 1.000 Uani ? ? C
C6 0.3608(5) 0.1726(4) 0.0493(6) 0.103(4) 1.000 Uani ? ? C
C7 0.2905(5) 0.2420(4) 0.1857(7) 0.087(5) 1.000 Uani ? ? C
O6 0.1807(3) 0.0000 0.3974(4) 0.048(2) 1.000 Uani ? ? O
C8 0.1622(6) 0.0000 0.5108(7) 0.074(5) 1.000 Uani ? ? C
C9 0.1165(4) 0.0691(5) 0.5322(6) 0.097(4) 1.000 Uani ? ? C
O7 0.2770(2) 0.1350(2) 0.4112(3) 0.051(2) 1.000 Uani ? ? O
C10 0.3424(3) 0.1381(3) 0.4818(5) 0.060(3) 1.000 Uani ? ? C
C11 0.3869(6) 0.2086(7) 0.457(1) 0.123(6) 0.666 Uani ? ? C
C12 0.3164(6) 0.140(1) 0.5948(7) 0.090(7) 0.666 Uani ? ? C
C11A 0.3906(6) 0.0711(6) 0.454(1) 0.119(5) 0.666 Uani ? ? C
O8 0.1425(2) 0.1391(2) 0.2832(3) 0.061(2) 1.000 Uani ? ? O
C13 0.0724(5) 0.1501(7) 0.227(1) 0.172(7) 1.000 Uani ? ? C
C14 0.0184(7) 0.189(1) 0.281(2) 0.099(9) 0.500 Uani ? ? C
C15 0.075(1) 0.138(1) 0.106(1) 0.09(1) 0.500 Uani ? ? C
C14a 0.0541(9) 0.2265(9) 0.208(1) 0.109(9) 0.500 Uani ? ? C
C15a 0.026(1) 0.0829(9) 0.206(2) 0.10(1) 0.500 Uani ? ? C
H1 0.4698 0.0000 0.2782 0.0784 0.500 Uiso calc C3 H
H2 0.5735 0.0681 0.2218 0.2137 1.000 Uiso calc C4 H
H3 0.5379 0.0682 0.1057 0.2137 1.000 Uiso calc C4 H
H4 0.4979 0.1115 0.1953 0.2137 1.000 Uiso calc C4 H
H5 0.3802 0.1730 0.2090 0.1058 1.000 Uiso calc C5 H
H6 0.3917 0.2152 0.0372 0.1352 1.000 Uiso calc C6 H
H7 0.3899 0.1287 0.0376 0.1352 1.000 Uiso calc C6 H
H8 0.3169 0.1733 0.0014 0.1352 1.000 Uiso calc C6 H
H9 0.3212 0.2848 0.1741 0.1242 1.000 Uiso calc C7 H
H10 0.2457 0.2437 0.1396 0.1242 1.000 Uiso calc C7 H
H11 0.2760 0.2410 0.2582 0.1242 1.000 Uiso calc C7 H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
TI1 0.0357(5) 0.0514(6) 0.0319(5) 0.0000 -0.0002(4) 0.0000 Ti
TI2 0.0371(4) 0.0389(4) 0.0427(4) 0.0052(3) -0.0049(3) -0.0045(3) Ti
O1 0.033(2) 0.043(2) 0.036(2) 0.0000 -0.003(2) 0.0000 O
O2 0.044(2) 0.057(3) 0.048(2) 0.0000 -0.010(2) 0.0000 O
O3 0.054(3) 0.101(4) 0.036(2) 0.0000 -0.005(2) 0.0000 O
C1 0.076(6) 0.34(3) 0.063(6) 0.0000 -0.039(5) 0.0000 C
C2 0.101(9) 0.12(1) 0.077(8) 0.053(8) -0.024(7) -0.008(8) C
C2a 0.094(9) 0.18(2) 0.068(7) -0.01(1) -0.035(6) 0.048(7) C
O4 0.037(2) 0.074(3) 0.045(2) 0.0000 0.002(2) 0.0000 O
C3 0.037(3) 0.097(6) 0.047(3) 0.0000 -0.004(3) 0.0000 C
C4 0.073(4) 0.173(8) 0.24(1) -0.055(5) -0.075(5) 0.077(8) C
O5 0.049(2) 0.045(2) 0.052(2) -0.006(1) -0.001(1) 0.007(1) O
C5 0.085(4) 0.063(3) 0.094(4) -0.024(3) -0.021(3) 0.026(3) C
C6 0.099(4) 0.122(4) 0.090(4) -0.044(3) -0.002(3) 0.061(3) C
C7 0.112(5) 0.046(3) 0.127(6) -0.012(3) -0.018(5) 0.021(3) C
O6 0.046(2) 0.066(3) 0.037(2) 0.0000 0.006(2) 0.0000 O
C8 0.071(5) 0.118(8) 0.047(4) 0.0000 0.010(4) 0.0000 C
C9 0.079(4) 0.159(6) 0.072(3) 0.032(4) 0.021(3) -0.038(4) C
O7 0.053(2) 0.046(2) 0.053(2) 0.004(1) -0.010(1) -0.015(1) O
C10 0.056(3) 0.057(3) 0.067(3) 0.013(2) -0.022(2) -0.015(2) C
C11 0.121(5) 0.131(7) 0.118(7) -0.090(4) -0.084(4) 0.032(6) C
C12 0.079(6) 0.26(2) 0.036(4) -0.042(8) -0.025(4) -0.032(6) C
C11A 0.090(5) 0.110(5) 0.168(7) 0.063(4) -0.094(4) -0.095(5) C
O8 0.047(2) 0.060(2) 0.078(2) 0.018(2) -0.017(2) -0.011(2) O
C13 0.114(4) 0.184(9) 0.243(8) 0.079(5) -0.129(4) -0.084(7) C
C14 0.046(6) 0.13(1) 0.16(1) 0.030(7) -0.032(7) -0.06(1) C
C15 0.11(1) 0.14(1) 0.056(7) 0.03(1) -0.015(7) -0.014(8) C
C14a 0.104(8) 0.093(9) 0.13(1) 0.041(6) -0.074(6) 0.001(8) C
C15a 0.09(1) 0.078(9) 0.15(2) -0.019(8) -0.02(1) -0.01(1) C
# 10. MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TI1 TI2 2.967(1) . . ?
TI1 TI2 2.967(1) . 4_555 ?
TI1 O1 1.957(4) . . ?
TI1 O1 1.957(4) . 4_555 ?
TI1 O2 2.220(5) . . ?
TI1 O2 2.220(5) . 4_555 ?
TI1 O3 1.783(5) . . ?
TI1 O3 1.783(5) . 4_555 ?
TI1 C1 3.03(1) . . ?
TI1 C1 3.03(1) . 4_555 ?
TI1 O4 1.800(5) . . ?
TI1 O4 1.800(5) . 4_555 ?
TI1 C3 3.076(7) . . ?
TI1 C3 3.076(7) . 4_555 ?
TI1 O5 2.033(4) . . ?
TI1 O5 2.033(4) . 4_555 ?
TI2 TI2 2.964(2) . 4_555 ?
TI2 O1 1.973(3) . . ?
TI2 O1 1.973(3) . 4_555 ?
TI2 O2 2.215(4) . . ?
TI2 O2 2.215(4) . 4_555 ?
TI2 O5 2.035(4) . . ?
TI2 O6 2.029(3) . . ?
TI2 O6 2.029(3) . 4_555 ?
TI2 O7 1.801(3) . . ?
TI2 C10 3.075(5) . . ?
TI2 O8 1.776(4) . . ?
TI2 C13 3.053(8) . . ?
O1 O2 2.377(6) . . ?
O1 O2 2.377(6) . 4_555 ?
O1 O3 2.909(7) . . ?
O1 O3 2.909(7) . 4_555 ?
O1 O5 2.438(4) . . ?
O1 O5 2.438(4) . 4_555 ?
O1 O6 2.454(6) . . ?
O1 O6 2.454(6) . 4_555 ?
O1 O8 2.916(4) . . ?
O1 O8 2.916(4) . 4_555 ?
O3 C1 1.39(1) . . ?
O3 C1 1.39(1) . 4_555 ?
C1 C2 1.47(2) . . ?
C1 C2 1.47(2) . 4_555 ?
C1 C2a 1.46(2) . . ?
C1 C2a 1.46(2) . 4_555 ?
C2 C2 1.93(4) . 4_555 ?
C2a C2a 1.29(5) . 4_555 ?
O4 C3 1.414(9) . . ?
O4 C3 1.414(9) . 4_555 ?
C3 C4 1.50(1) . . ?
C3 C4 1.50(1) . 4_555 ?
O5 C5 1.441(7) . . ?
C5 C6 1.50(1) . . ?
C5 C7 1.49(1) . . ?
O6 C8 1.47(1) . . ?
O6 C8 1.47(1) . 4_555 ?
C8 C9 1.50(1) . . ?
C8 C9 1.50(1) . 4_555 ?
O7 C10 1.410(6) . . ?
C10 C11 1.52(1) . . ?
C10 C12 1.50(1) . . ?
C10 C11A 1.51(1) . . ?
O8 C13 1.393(8) . . ?
C13 C14 1.38(2) . . ?
C13 C15 1.53(2) . . ?
C13 C14a 1.42(2) . . ?
C13 C15a 1.47(2) . . ?
C14 C14a 1.31(3) . . ?
C15 C15a 1.83(3) . . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
TI2 TI1 TI2 59.95(4) . . 4_555 ?
TI2 TI1 O1 41.20(8) . . . ?
TI2 TI1 O2 47.9(1) . . . ?
TI2 TI1 O3 125.2(2) . . . ?
TI2 TI1 C1 112.7(3) . . . ?
TI2 TI1 O4 121.3(1) . . . ?
TI2 TI1 C3 108.9(1) . . . ?
TI2 TI1 O5 43.2(1) . . . ?
TI2 TI1 O5 103.2(1) . . 4_555 ?
TI2 TI1 O1 41.20(8) . 4_555 . ?
TI2 TI1 O2 47.9(1) . 4_555 . ?
TI2 TI1 O3 125.2(2) . 4_555 . ?
TI2 TI1 C1 112.7(3) . 4_555 . ?
TI2 TI1 O4 121.3(1) . 4_555 . ?
TI2 TI1 C3 108.9(1) . 4_555 . ?
TI2 TI1 O5 103.2(1) . 4_555 . ?
TI2 TI1 O5 43.2(1) . 4_555 4_555 ?
O1 TI1 O2 69.0(2) . . . ?
O1 TI1 O3 102.1(2) . . . ?
O1 TI1 C1 86.8(3) . . . ?
O1 TI1 O4 156.5(2) . . . ?
O1 TI1 C3 141.6(2) . . . ?
O1 TI1 O5 75.3(1) . . . ?
O1 TI1 O5 75.3(1) . . 4_555 ?
O2 TI1 O3 171.1(2) . . . ?
O2 TI1 C1 155.8(3) . . . ?
O2 TI1 O4 87.5(2) . . . ?
O2 TI1 C3 72.6(2) . . . ?
O2 TI1 O5 77.2(1) . . . ?
O2 TI1 O5 77.2(1) . . 4_555 ?
O3 TI1 C1 15.3(4) . . . ?
O3 TI1 O4 101.4(3) . . . ?
O3 TI1 C3 116.3(2) . . . ?
O3 TI1 O5 100.9(1) . . . ?
O3 TI1 O5 100.9(1) . . 4_555 ?
C1 TI1 O4 116.7(3) . . . ?
C1 TI1 C3 131.6(3) . . . ?
C1 TI1 O5 97.2(1) . . . ?
C1 TI1 O5 97.2(1) . . 4_555 ?
O4 TI1 C3 14.9(2) . . . ?
O4 TI1 O5 100.2(1) . . . ?
O4 TI1 O5 100.2(1) . . 4_555 ?
C3 TI1 O5 96.4(1) . . . ?
C3 TI1 O5 96.4(1) . . 4_555 ?
O5 TI1 O5 146.4(2) . . 4_555 ?
TI1 TI2 TI2 60.02(2) . . 4_555 ?
TI1 TI2 O1 40.8(1) . . . ?
TI1 TI2 O2 48.1(1) . . . ?
TI1 TI2 O5 43.1(1) . . . ?
TI1 TI2 O6 103.1(1) . . . ?
TI1 TI2 O7 121.1(1) . . . ?
TI1 TI2 C10 109.0(1) . . . ?
TI1 TI2 O8 125.2(1) . . . ?
TI1 TI2 C13 114.1(3) . . . ?
TI2 TI2 O1 41.31(9) . 4_555 . ?
TI2 TI2 O2 48.00(9) . 4_555 . ?
TI2 TI2 O5 103.2(1) . 4_555 . ?
TI2 TI2 O6 43.1(1) . 4_555 . ?
TI2 TI2 O7 121.3(1) . 4_555 . ?
TI2 TI2 C10 108.8(1) . 4_555 . ?
TI2 TI2 O8 124.7(1) . 4_555 . ?
TI2 TI2 C13 113.3(3) . 4_555 . ?
O1 TI2 O2 68.9(2) . . . ?
O1 TI2 O5 74.9(2) . . . ?
O1 TI2 O6 75.6(2) . . . ?
O1 TI2 O7 156.2(2) . . . ?
O1 TI2 C10 141.4(2) . . . ?
O1 TI2 O8 102.0(2) . . . ?
O1 TI2 C13 88.3(3) . . . ?
O2 TI2 O5 77.3(2) . . . ?
O2 TI2 O6 76.9(2) . . . ?
O2 TI2 O7 87.3(2) . . . ?
O2 TI2 C10 72.5(1) . . . ?
O2 TI2 O8 170.9(2) . . . ?
O2 TI2 C13 157.1(3) . . . ?
O5 TI2 O6 146.2(2) . . . ?
O5 TI2 O7 99.9(2) . . . ?
O5 TI2 C10 96.6(2) . . . ?
O5 TI2 O8 101.3(2) . . . ?
O5 TI2 C13 98.3(4) . . . ?
O6 TI2 O7 100.3(2) . . . ?
O6 TI2 C10 96.1(2) . . . ?
O6 TI2 O8 100.7(2) . . . ?
O6 TI2 C13 97.0(4) . . . ?
O7 TI2 C10 14.7(2) . . . ?
O7 TI2 O8 101.9(2) . . . ?
O7 TI2 C13 115.6(3) . . . ?
C10 TI2 O8 116.6(2) . . . ?
C10 TI2 C13 130.3(3) . . . ?
O8 TI2 C13 13.7(3) . . . ?
TI1 O1 TI2 98.0(1) . . . ?
TI1 O1 TI2 98.0(1) . . 4_555 ?
TI1 O1 O2 60.7(2) . . . ?
TI1 O1 O3 36.8(1) . . . ?
TI1 O1 O5 53.8(1) . . . ?
TI1 O1 O5 53.8(1) . . 4_555 ?
TI1 O1 O6 127.0(2) . . . ?
TI1 O1 O8 119.9(1) . . . ?
TI1 O1 O8 119.9(1) . . 4_555 ?
TI2 O1 TI2 97.4(2) . . 4_555 ?
TI2 O1 O2 60.4(1) . . . ?
TI2 O1 O3 119.9(1) . . . ?
TI2 O1 O5 53.7(1) . . . ?
TI2 O1 O5 127.3(2) . . 4_555 ?
TI2 O1 O6 53.2(1) . . . ?
TI2 O1 O8 36.57(9) . . . ?
TI2 O1 O8 118.8(2) . . 4_555 ?
TI2 O1 O2 60.4(1) . 4_555 . ?
TI2 O1 O3 119.9(1) . 4_555 . ?
TI2 O1 O5 127.3(2) . 4_555 . ?
TI2 O1 O5 53.7(1) . 4_555 4_555 ?
TI2 O1 O6 53.2(1) . 4_555 . ?
TI2 O1 O8 118.8(2) . 4_555 . ?
TI2 O1 O8 36.57(9) . 4_555 4_555 ?
O2 O1 O3 97.5(2) . . . ?
O2 O1 O5 67.0(1) . . . ?
O2 O1 O5 67.0(1) . . 4_555 ?
O2 O1 O6 66.3(2) . . . ?
O2 O1 O8 96.9(1) . . . ?
O2 O1 O8 96.9(1) . . 4_555 ?
O3 O1 O5 66.2(1) . . . ?
O3 O1 O5 66.2(1) . . 4_555 ?
O3 O1 O6 163.9(2) . . . ?
O3 O1 O8 119.0(1) . . . ?
O3 O1 O8 119.0(1) . . 4_555 ?
O5 O1 O5 105.9(2) . . 4_555 ?
O5 O1 O6 105.3(2) . . . ?
O5 O1 O8 66.2(1) . . . ?
O5 O1 O8 163.9(2) . . 4_555 ?
O5 O1 O6 105.3(2) . 4_555 . ?
O5 O1 O8 163.9(2) . 4_555 . ?
O5 O1 O8 66.2(1) . 4_555 4_555 ?
O6 O1 O8 65.6(1) . . . ?
O6 O1 O8 65.6(1) . . 4_555 ?
O8 O1 O8 117.5(2) . . 4_555 ?
O3 C1 C2 118(1) . . . ?
O3 C1 C2 118(1) . . 4_555 ?
O3 C1 C2a 111(1) . . . ?
O3 C1 C2a 111(1) . . 4_555 ?
C2 C1 C2 82(2) . . 4_555 ?
C2 C1 C2a 90(1) . . . ?
C2 C1 C2a 126(1) . . 4_555 ?
C2 C1 C2a 126(1) . 4_555 . ?
C2 C1 C2a 90(1) . 4_555 4_555 ?
C2a C1 C2a 52(1) . . 4_555 ?
C1 C2 C2 48(1) . . 4_555 ?
C1 C2a C2a 63(1) . . 4_555 ?
O4 C3 C4 109.5(6) . . . ?
O4 C3 C4 109.5(6) . . 4_555 ?
C4 C3 C4 109(1) . . 4_555 ?
O5 C5 C6 109.1(6) . . . ?
O5 C5 C7 109.2(7) . . . ?
C6 C5 C7 111.7(7) . . . ?
O6 C8 C9 108.2(6) . . . ?
O6 C8 C9 108.2(6) . . 4_555 ?
C9 C8 C9 111(1) . . 4_555 ?
O7 C10 C11 108.0(6) . . . ?
O7 C10 C12 108.7(6) . . . ?
O7 C10 C11A 105.4(5) . . . ?
C11 C10 C12 110(1) . . . ?
C11 C10 C11A 108(1) . . . ?
C12 C10 C11A 115(1) . . . ?
O8 C13 C14 115(1) . . . ?
O8 C13 C15 114(1) . . . ?
O8 C13 C14a 113(1) . . . ?
O8 C13 C15a 116(1) . . . ?
C14 C13 C15 127(1) . . . ?
C14 C13 C14a 55(1) . . . ?
C14 C13 C15a 97(1) . . . ?
C15 C13 C14a 89(1) . . . ?
C15 C13 C15a 75(1) . . . ?
C14a C13 C15a 129(1) . . . ?
C13 C14 C14a 64(1) . . . ?
C13 C15 C15a 50(1) . . . ?
C13 C14a C14 60(1) . . . ?
C13 C15a C15 53(1) . . . ?