# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC92
_database_code_depnum_ccdc_archive 'CCDC 1532337'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H96 O24 Ti6'
_chemical_formula_weight         1488.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.1484(3)
_cell_length_b                   18.4303(4)
_cell_length_c                   14.8673(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.763(2)
_cell_angle_gamma                90
_cell_volume                     3595.02(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6066
_cell_measurement_theta_min      3.3300
_cell_measurement_theta_max      74.1750

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    6.017
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.22847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14468
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.825
_diffrn_reflns_theta_max         74.609
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7157
_reflns_number_gt                5913
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+2.2657P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7157
_refine_ls_number_parameters     412
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1483
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.52567(4) 0.10896(3) 0.92627(3) 0.02844(14) Uani 1 1 d . . . . .
Ti2 Ti 0.41188(4) 0.07372(3) 1.09742(3) 0.02840(14) Uani 1 1 d . . . . .
Ti3 Ti 0.36678(4) -0.01438(3) 0.88930(3) 0.02772(14) Uani 1 1 d . . . . .
O4 O 0.43955(15) -0.09038(11) 0.95023(13) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.47775(15) -0.01504(10) 1.12731(13) 0.0285(4) Uani 1 1 d . . . . .
O6 O 0.38679(15) 0.06419(11) 0.97130(13) 0.0289(4) Uani 1 1 d . . . . .
O15 O 0.46954(17) 0.11433(12) 1.22035(14) 0.0357(5) Uani 1 1 d . . . . .
O24 O 0.47587(18) 0.20972(11) 0.96298(15) 0.0370(5) Uani 1 1 d . . . . .
O25 O 0.23906(16) -0.03757(13) 0.90560(15) 0.0374(5) Uani 1 1 d . . . . .
O29 O 0.28945(16) 0.05953(13) 1.13757(15) 0.0377(5) Uani 1 1 d . . . . .
O33 O 0.64540(17) 0.13569(13) 0.89190(14) 0.0375(5) Uani 1 1 d . . . . .
O14 O 0.37056(17) -0.07379(12) 0.77268(14) 0.0341(5) Uani 1 1 d . . . . .
O23 O 0.38775(18) 0.18359(12) 1.08194(15) 0.0385(5) Uani 1 1 d . . . . .
O45 O 0.32531(17) 0.06151(12) 0.79121(15) 0.0377(5) Uani 1 1 d . . . . .
O44 O 0.44807(18) 0.14450(12) 0.81000(14) 0.0387(5) Uani 1 1 d . . . . .
C13 C 0.4426(2) -0.10770(16) 0.74140(19) 0.0327(6) Uani 1 1 d . . . . .
C43 C 0.3707(3) 0.11844(17) 0.7682(2) 0.0362(7) Uani 1 1 d . . . . .
C22 C 0.4193(3) 0.22707(17) 1.0255(2) 0.0373(7) Uani 1 1 d . . . . .
C7 C 0.4228(3) -0.14107(18) 0.6487(2) 0.0367(7) Uani 1 1 d . . . . .
H7 H 0.3497 -0.1515 0.6406 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3297(3) 0.1590(2) 0.6855(2) 0.0475(8) Uani 1 1 d . U . . .
H37 H 0.3885 0.1844 0.6631 0.057 Uiso 1 1 calc R U . . .
C30 C 0.2016(3) 0.0757(3) 1.1849(3) 0.0560(10) Uani 1 1 d . . . . .
H30 H 0.1554 0.0342 1.1770 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7229(3) 0.1333(3) 0.8299(3) 0.0642(12) Uani 1 1 d . . . . .
H34 H 0.7129 0.0882 0.7957 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2451(4) 0.1535(2) 0.5315(2) 0.0596(11) Uani 1 1 d . . . . .
H39 H 0.2401 0.1322 0.4746 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3882(3) 0.30585(18) 1.0340(3) 0.0454(8) Uani 1 1 d . . . . .
H16 H 0.3160 0.3066 1.0468 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2109(3) 0.2220(3) 0.5431(3) 0.0634(12) Uani 1 1 d . . . . .
H40 H 0.1805 0.2460 0.4932 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4375(3) -0.1898(3) 0.4717(3) 0.0623(11) Uani 1 1 d . . . . .
H10 H 0.4319 -0.2077 0.4131 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4474(4) -0.0860(2) 0.5775(3) 0.0589(11) Uani 1 1 d . . . . .
H8A H 0.4069 -0.0426 0.5844 0.071 Uiso 1 1 calc R U . . .
H8B H 0.5188 -0.0726 0.5855 0.071 Uiso 1 1 calc R U . . .
C26 C 0.1325(3) -0.0365(3) 0.8846(3) 0.0668(13) Uani 1 1 d . . . . .
H26 H 0.0999 -0.0727 0.9215 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4482(4) 0.3390(2) 1.1146(3) 0.0619(11) Uani 1 1 d . . . . .
H17A H 0.4321 0.3137 1.1691 0.074 Uiso 1 1 calc R U . . .
H17B H 0.5206 0.3337 1.1075 0.074 Uiso 1 1 calc R U . . .
C31 C 0.2283(4) 0.0827(3) 1.2815(3) 0.0701(13) Uani 1 1 d . . . . .
H31A H 0.2600 0.0388 1.3037 0.105 Uiso 1 1 calc R U . . .
H31B H 0.1677 0.0915 1.3125 0.105 Uiso 1 1 calc R U . . .
H31C H 0.2747 0.1225 1.2918 0.105 Uiso 1 1 calc R U . . .
C20 C 0.3694(5) 0.4277(2) 0.9617(4) 0.0760(15) Uani 1 1 d . . . . .
H20A H 0.4046 0.4565 0.9190 0.091 Uiso 1 1 calc R U . . .
H20B H 0.2969 0.4324 0.9463 0.091 Uiso 1 1 calc R U . . .
C38 C 0.2912(5) 0.1123(2) 0.6111(3) 0.0773(17) Uani 1 1 d . . . . .
H38A H 0.2401 0.0798 0.6329 0.093 Uiso 1 1 calc R U . . .
H38B H 0.3468 0.0828 0.5918 0.093 Uiso 1 1 calc R U . . .
C21 C 0.3988(5) 0.3492(2) 0.9504(3) 0.0732(14) Uani 1 1 d . . . . .
H21A H 0.3561 0.3281 0.9015 0.088 Uiso 1 1 calc R U . . .
H21B H 0.4689 0.3468 0.9340 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2184(5) 0.2591(3) 0.6260(4) 0.0879(17) Uani 1 1 d . U . . .
H41A H 0.1513 0.2772 0.6378 0.106 Uiso 1 1 calc R U . . .
H41B H 0.2623 0.3009 0.6199 0.106 Uiso 1 1 calc R U . . .
C27 C 0.1101(4) -0.0545(4) 0.7859(3) 0.0842(17) Uani 1 1 d . . . . .
H27A H 0.1416 -0.0190 0.7495 0.126 Uiso 1 1 calc R U . . .
H27B H 0.0378 -0.0543 0.7721 0.126 Uiso 1 1 calc R U . . .
H27C H 0.1369 -0.1017 0.7736 0.126 Uiso 1 1 calc R U . . .
C18 C 0.4223(6) 0.4186(3) 1.1229(4) 0.098(2) Uani 1 1 d . U . . .
H18 H 0.4281 0.4409 1.1791 0.118 Uiso 1 1 calc R U . . .
C19 C 0.3909(5) 0.4571(2) 1.0494(5) 0.096(2) Uani 1 1 d . U . . .
H19 H 0.3826 0.5069 1.0564 0.115 Uiso 1 1 calc R U . . .
C42 C 0.2592(6) 0.2154(3) 0.7076(3) 0.0957(18) Uani 1 1 d . U . . .
H42A H 0.2932 0.2481 0.7510 0.115 Uiso 1 1 calc R U . . .
H42B H 0.2023 0.1935 0.7359 0.115 Uiso 1 1 calc R U . . .
C12 C 0.4788(4) -0.2111(2) 0.6360(3) 0.0630(12) Uani 1 1 d . . . . .
H12A H 0.5514 -0.2032 0.6473 0.076 Uiso 1 1 calc R U . . .
H12B H 0.4576 -0.2467 0.6791 0.076 Uiso 1 1 calc R U . . .
C9 C 0.4252(4) -0.1169(3) 0.4837(3) 0.0672(13) Uani 1 1 d . . . . .
H9 H 0.4039 -0.0871 0.4357 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4580(5) -0.2399(3) 0.5425(3) 0.089(2) Uani 1 1 d . . . . .
H11 H 0.4587 -0.2895 0.5313 0.107 Uiso 1 1 calc R U . . .
C35 C 0.8239(3) 0.1280(3) 0.8787(4) 0.0753(14) Uani 1 1 d . . . . .
H35A H 0.8356 0.1702 0.9158 0.113 Uiso 1 1 calc R U . . .
H35B H 0.8756 0.1249 0.8362 0.113 Uiso 1 1 calc R U . . .
H35C H 0.8263 0.0854 0.9160 0.113 Uiso 1 1 calc R U . . .
C32 C 0.1478(4) 0.1400(3) 1.1409(4) 0.0843(17) Uani 1 1 d . . . . .
H32A H 0.1911 0.1819 1.1470 0.126 Uiso 1 1 calc R U . . .
H32B H 0.0858 0.1492 1.1697 0.126 Uiso 1 1 calc R U . . .
H32C H 0.1323 0.1300 1.0782 0.126 Uiso 1 1 calc R U . . .
C28 C 0.0938(5) 0.0366(5) 0.9063(6) 0.141(4) Uani 1 1 d . . . . .
H28A H 0.1161 0.0490 0.9671 0.211 Uiso 1 1 calc R U . . .
H28B H 0.0207 0.0365 0.9000 0.211 Uiso 1 1 calc R U . . .
H28C H 0.1196 0.0716 0.8657 0.211 Uiso 1 1 calc R U . . .
C36 C 0.7094(7) 0.1895(7) 0.7684(6) 0.195(5) Uani 1 1 d . U . . .
H36A H 0.6494 0.1806 0.7297 0.292 Uiso 1 1 calc R U . . .
H36B H 0.7676 0.1924 0.7328 0.292 Uiso 1 1 calc R U . . .
H36C H 0.7020 0.2344 0.8000 0.292 Uiso 1 1 calc R U . . .


_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 O33 1.757(2) . ?
Ti1 O4 1.894(2) 3_657 ?
Ti1 O5 1.905(2) 3_657 ?
Ti1 O24 2.055(2) . ?
Ti1 O44 2.056(2) . ?
Ti1 O6 2.150(2) . ?
Ti1 Ti2 3.1039(7) . ?
Ti1 Ti3 3.1119(7) . ?
Ti2 O29 1.773(2) . ?
Ti2 O5 1.890(2) . ?
Ti2 O6 1.891(2) . ?
Ti2 O23 2.060(2) . ?
Ti2 O15 2.072(2) . ?
Ti2 O4 2.143(2) 3_657 ?
Ti2 Ti3 3.1030(7) 3_657 ?
Ti3 O25 1.765(2) . ?
Ti3 O4 1.893(2) . ?
Ti3 O6 1.900(2) . ?
Ti3 O14 2.054(2) . ?
Ti3 O45 2.068(2) . ?
Ti3 O5 2.145(2) 3_657 ?
Ti3 Ti2 3.1031(7) 3_657 ?
O4 Ti1 1.8940(19) 3_657 ?
O4 Ti2 2.143(2) 3_657 ?
O5 Ti1 1.905(2) 3_657 ?
O5 Ti3 2.145(2) 3_657 ?
O15 C13 1.260(4) 3_657 ?
O24 C22 1.269(4) . ?
O25 C26 1.416(4) . ?
O29 C30 1.423(4) . ?
O33 C34 1.419(4) . ?
O14 C13 1.250(4) . ?
O23 C22 1.251(4) . ?
O45 C43 1.265(4) . ?
O44 C43 1.253(4) . ?
C13 O15 1.260(4) 3_657 ?
C13 C7 1.516(4) . ?
C43 C37 1.509(4) . ?
C22 C16 1.516(4) . ?
C7 C12 1.505(5) . ?
C7 C8 1.517(5) . ?
C7 H7 0.9800 . ?
C37 C42 1.444(6) . ?
C37 C38 1.465(5) . ?
C37 H37 0.9800 . ?
C30 C31 1.462(6) . ?
C30 C32 1.507(6) . ?
C30 H30 0.9800 . ?
C34 C36 1.385(9) . ?
C34 C35 1.474(6) . ?
C34 H34 0.9800 . ?
C39 C40 1.357(6) . ?
C39 C38 1.500(5) . ?
C39 H39 0.9300 . ?
C16 C21 1.492(6) . ?
C16 C17 1.519(5) . ?
C16 H16 0.9800 . ?
C40 C41 1.407(7) . ?
C40 H40 0.9300 . ?
C10 C9 1.367(7) . ?
C10 C11 1.412(7) . ?
C10 H10 0.9300 . ?
C8 C9 1.516(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C26 C28 1.483(9) . ?
C26 C27 1.515(6) . ?
C26 H26 0.9800 . ?
C17 C18 1.512(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C20 C19 1.423(9) . ?
C20 C21 1.509(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C41 C42 1.526(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C18 C19 1.346(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C12 C11 1.495(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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
O33 Ti1 O4 99.71(10) . 3_657 ?
O33 Ti1 O5 97.47(10) . 3_657 ?
O4 Ti1 O5 103.81(9) 3_657 3_657 ?
O33 Ti1 O24 97.54(10) . . ?
O4 Ti1 O24 88.09(9) 3_657 . ?
O5 Ti1 O24 158.94(9) 3_657 . ?
O33 Ti1 O44 94.06(10) . . ?
O4 Ti1 O44 161.37(10) 3_657 . ?
O5 Ti1 O44 86.62(9) 3_657 . ?
O24 Ti1 O44 77.65(9) . . ?
O33 Ti1 O6 173.42(10) . . ?
O4 Ti1 O6 77.57(8) 3_657 . ?
O5 Ti1 O6 77.54(8) 3_657 . ?
O24 Ti1 O6 88.40(9) . . ?
O44 Ti1 O6 89.96(9) . . ?
O33 Ti1 Ti2 141.84(7) . . ?
O4 Ti1 Ti2 42.79(6) 3_657 . ?
O5 Ti1 Ti2 98.82(6) 3_657 . ?
O24 Ti1 Ti2 78.01(7) . . ?
O44 Ti1 Ti2 121.11(7) . . ?
O6 Ti1 Ti2 36.84(5) . . ?
O33 Ti1 Ti3 139.23(8) . . ?
O4 Ti1 Ti3 98.96(6) 3_657 . ?
O5 Ti1 Ti3 42.71(6) 3_657 . ?
O24 Ti1 Ti3 119.02(7) . . ?
O44 Ti1 Ti3 78.10(7) . . ?
O6 Ti1 Ti3 36.94(5) . . ?
Ti2 Ti1 Ti3 68.765(17) . . ?
O29 Ti2 O5 101.85(10) . . ?
O29 Ti2 O6 102.53(10) . . ?
O5 Ti2 O6 101.55(9) . . ?
O29 Ti2 O23 92.63(10) . . ?
O5 Ti2 O23 160.34(9) . . ?
O6 Ti2 O23 87.99(9) . . ?
O29 Ti2 O15 92.52(10) . . ?
O5 Ti2 O15 88.27(9) . . ?
O6 Ti2 O15 159.76(9) . . ?
O23 Ti2 O15 77.77(9) . . ?
O29 Ti2 O4 179.54(10) . 3_657 ?
O5 Ti2 O4 77.78(8) . 3_657 ?
O6 Ti2 O4 77.82(8) . 3_657 ?
O23 Ti2 O4 87.67(9) . 3_657 ?
O15 Ti2 O4 87.20(8) . 3_657 ?
O29 Ti2 Ti3 142.68(8) . 3_657 ?
O5 Ti2 Ti3 42.84(6) . 3_657 ?
O6 Ti2 Ti3 97.60(6) . 3_657 ?
O23 Ti2 Ti3 119.37(7) . 3_657 ?
O15 Ti2 Ti3 77.52(6) . 3_657 ?
O4 Ti2 Ti3 36.89(5) 3_657 3_657 ?
O29 Ti2 Ti1 143.53(8) . . ?
O5 Ti2 Ti1 97.81(6) . . ?
O6 Ti2 Ti1 42.99(6) . . ?
O23 Ti2 Ti1 77.39(7) . . ?
O15 Ti2 Ti1 118.64(7) . . ?
O4 Ti2 Ti1 36.89(5) 3_657 . ?
Ti3 Ti2 Ti1 68.001(17) 3_657 . ?
O25 Ti3 O4 102.16(10) . . ?
O25 Ti3 O6 100.91(10) . . ?
O4 Ti3 O6 102.27(9) . . ?
O25 Ti3 O14 93.60(10) . . ?
O4 Ti3 O14 88.28(9) . . ?
O6 Ti3 O14 159.70(9) . . ?
O25 Ti3 O45 92.94(10) . . ?
O4 Ti3 O45 159.96(9) . . ?
O6 Ti3 O45 87.48(9) . . ?
O14 Ti3 O45 77.59(9) . . ?
O25 Ti3 O5 178.59(9) . 3_657 ?
O4 Ti3 O5 77.68(8) . 3_657 ?
O6 Ti3 O5 77.78(8) . 3_657 ?
O14 Ti3 O5 87.79(8) . 3_657 ?
O45 Ti3 O5 87.54(8) . 3_657 ?
O25 Ti3 Ti2 143.40(8) . 3_657 ?
O4 Ti3 Ti2 42.81(6) . 3_657 ?
O6 Ti3 Ti2 97.93(6) . 3_657 ?
O14 Ti3 Ti2 77.95(6) . 3_657 ?
O45 Ti3 Ti2 119.08(7) . 3_657 ?
O5 Ti3 Ti2 36.82(5) 3_657 3_657 ?
O25 Ti3 Ti1 141.85(8) . . ?
O4 Ti3 Ti1 98.26(6) . . ?
O6 Ti3 Ti1 42.85(6) . . ?
O14 Ti3 Ti1 119.04(7) . . ?
O45 Ti3 Ti1 76.90(7) . . ?
O5 Ti3 Ti1 37.04(5) 3_657 . ?
Ti2 Ti3 Ti1 68.299(17) 3_657 . ?
Ti3 O4 Ti1 132.83(11) . 3_657 ?
Ti3 O4 Ti2 100.30(9) . 3_657 ?
Ti1 O4 Ti2 100.31(9) 3_657 3_657 ?
Ti2 O5 Ti1 133.65(11) . 3_657 ?
Ti2 O5 Ti3 100.34(9) . 3_657 ?
Ti1 O5 Ti3 100.26(9) 3_657 3_657 ?
Ti2 O6 Ti3 135.64(11) . . ?
Ti2 O6 Ti1 100.17(9) . . ?
Ti3 O6 Ti1 100.21(9) . . ?
C13 O15 Ti2 129.4(2) 3_657 . ?
C22 O24 Ti1 129.4(2) . . ?
C26 O25 Ti3 154.6(3) . . ?
C30 O29 Ti2 156.9(3) . . ?
C34 O33 Ti1 151.1(3) . . ?
C13 O14 Ti3 129.91(19) . . ?
C22 O23 Ti2 130.5(2) . . ?
C43 O45 Ti3 130.1(2) . . ?
C43 O44 Ti1 129.6(2) . . ?
O14 C13 O15 125.1(3) . 3_657 ?
O14 C13 C7 116.9(3) . . ?
O15 C13 C7 118.0(3) 3_657 . ?
O44 C43 O45 124.5(3) . . ?
O44 C43 C37 116.7(3) . . ?
O45 C43 C37 118.8(3) . . ?
O23 C22 O24 124.5(3) . . ?
O23 C22 C16 117.0(3) . . ?
O24 C22 C16 118.5(3) . . ?
C12 C7 C13 114.0(3) . . ?
C12 C7 C8 111.0(3) . . ?
C13 C7 C8 109.3(3) . . ?
C12 C7 H7 107.4 . . ?
C13 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C42 C37 C38 113.6(4) . . ?
C42 C37 C43 111.8(3) . . ?
C38 C37 C43 114.3(3) . . ?
C42 C37 H37 105.4 . . ?
C38 C37 H37 105.4 . . ?
C43 C37 H37 105.4 . . ?
O29 C30 C31 110.8(4) . . ?
O29 C30 C32 108.9(4) . . ?
C31 C30 C32 115.6(4) . . ?
O29 C30 H30 107.1 . . ?
C31 C30 H30 107.1 . . ?
C32 C30 H30 107.1 . . ?
C36 C34 O33 109.9(5) . . ?
C36 C34 C35 116.6(6) . . ?
O33 C34 C35 110.2(4) . . ?
C36 C34 H34 106.6 . . ?
O33 C34 H34 106.6 . . ?
C35 C34 H34 106.6 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C21 C16 C22 113.8(3) . . ?
C21 C16 C17 111.7(4) . . ?
C22 C16 C17 108.8(3) . . ?
C21 C16 H16 107.4 . . ?
C22 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C39 C40 C41 124.0(4) . . ?
C39 C40 H40 118.0 . . ?
C41 C40 H40 118.0 . . ?
C9 C10 C11 124.2(4) . . ?
C9 C10 H10 117.9 . . ?
C11 C10 H10 117.9 . . ?
C9 C8 C7 110.6(3) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O25 C26 C28 108.3(5) . . ?
O25 C26 C27 109.7(4) . . ?
C28 C26 C27 111.2(5) . . ?
O25 C26 H26 109.2 . . ?
C28 C26 H26 109.2 . . ?
C27 C26 H26 109.2 . . ?
C18 C17 C16 110.3(4) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C20 C21 115.5(5) . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
C37 C38 C39 113.6(3) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C16 C21 C20 112.4(4) . . ?
C16 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
C16 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
C40 C41 C42 116.2(4) . . ?
C40 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C40 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 125.0(4) . . ?
C18 C19 H19 117.5 . . ?
C20 C19 H19 117.5 . . ?
C37 C42 C41 113.3(4) . . ?
C37 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C37 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
C11 C12 C7 111.1(3) . . ?
C11 C12 H12A 109.4 . . ?
C7 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C7 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C10 C9 C8 118.2(4) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C10 C11 C12 118.4(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O25 Ti3 O4 Ti1 -78.02(16) . . . 3_657 ?
O6 Ti3 O4 Ti1 26.17(17) . . . 3_657 ?
O14 Ti3 O4 Ti1 -171.34(15) . . . 3_657 ?
O45 Ti3 O4 Ti1 143.9(2) . . . 3_657 ?
O5 Ti3 O4 Ti1 100.55(15) 3_657 . . 3_657 ?
Ti2 Ti3 O4 Ti1 114.62(17) 3_657 . . 3_657 ?
Ti1 Ti3 O4 Ti1 69.57(14) . . . 3_657 ?
O25 Ti3 O4 Ti2 167.36(9) . . . 3_657 ?
O6 Ti3 O4 Ti2 -88.46(9) . . . 3_657 ?
O14 Ti3 O4 Ti2 74.04(9) . . . 3_657 ?
O45 Ti3 O4 Ti2 29.2(3) . . . 3_657 ?
O5 Ti3 O4 Ti2 -14.07(7) 3_657 . . 3_657 ?
Ti1 Ti3 O4 Ti2 -45.06(7) . . . 3_657 ?
O29 Ti2 O5 Ti1 79.26(16) . . . 3_657 ?
O6 Ti2 O5 Ti1 -26.36(16) . . . 3_657 ?
O23 Ti2 O5 Ti1 -144.1(2) . . . 3_657 ?
O15 Ti2 O5 Ti1 171.48(15) . . . 3_657 ?
O4 Ti2 O5 Ti1 -101.02(15) 3_657 . . 3_657 ?
Ti3 Ti2 O5 Ti1 -115.11(17) 3_657 . . 3_657 ?
Ti1 Ti2 O5 Ti1 -69.85(14) . . . 3_657 ?
O29 Ti2 O5 Ti3 -165.63(9) . . . 3_657 ?
O6 Ti2 O5 Ti3 88.75(9) . . . 3_657 ?
O23 Ti2 O5 Ti3 -29.0(3) . . . 3_657 ?
O15 Ti2 O5 Ti3 -73.42(9) . . . 3_657 ?
O4 Ti2 O5 Ti3 14.09(7) 3_657 . . 3_657 ?
Ti1 Ti2 O5 Ti3 45.26(7) . . . 3_657 ?
O29 Ti2 O6 Ti3 -77.99(17) . . . . ?
O5 Ti2 O6 Ti3 27.09(17) . . . . ?
O23 Ti2 O6 Ti3 -170.24(16) . . . . ?
O15 Ti2 O6 Ti3 144.8(2) . . . . ?
O4 Ti2 O6 Ti3 101.71(16) 3_657 . . . ?
Ti3 Ti2 O6 Ti3 70.39(15) 3_657 . . . ?
Ti1 Ti2 O6 Ti3 116.17(18) . . . . ?
O29 Ti2 O6 Ti1 165.84(10) . . . . ?
O5 Ti2 O6 Ti1 -89.08(9) . . . . ?
O23 Ti2 O6 Ti1 73.59(9) . . . . ?
O15 Ti2 O6 Ti1 28.7(3) . . . . ?
O4 Ti2 O6 Ti1 -14.46(8) 3_657 . . . ?
Ti3 Ti2 O6 Ti1 -45.78(7) 3_657 . . . ?
O4 Ti3 O25 C26 -157.5(7) . . . . ?
O6 Ti3 O25 C26 97.2(7) . . . . ?
O14 Ti3 O25 C26 -68.5(7) . . . . ?
O45 Ti3 O25 C26 9.2(7) . . . . ?
Ti2 Ti3 O25 C26 -143.1(6) 3_657 . . . ?
Ti1 Ti3 O25 C26 81.6(7) . . . . ?
O5 Ti2 O29 C30 130.8(6) . . . . ?
O6 Ti2 O29 C30 -124.4(6) . . . . ?
O23 Ti2 O29 C30 -35.8(6) . . . . ?
O15 Ti2 O29 C30 42.0(6) . . . . ?
Ti3 Ti2 O29 C30 114.6(6) 3_657 . . . ?
Ti1 Ti2 O29 C30 -108.1(6) . . . . ?
O4 Ti1 O33 C34 135.3(6) 3_657 . . . ?
O5 Ti1 O33 C34 29.8(6) 3_657 . . . ?
O24 Ti1 O33 C34 -135.4(6) . . . . ?
O44 Ti1 O33 C34 -57.3(6) . . . . ?
Ti2 Ti1 O33 C34 144.5(5) . . . . ?
Ti3 Ti1 O33 C34 19.2(6) . . . . ?
Ti3 O14 C13 O15 3.0(5) . . . 3_657 ?
Ti3 O14 C13 C7 -174.8(2) . . . . ?
Ti1 O44 C43 O45 -1.3(5) . . . . ?
Ti1 O44 C43 C37 178.2(2) . . . . ?
Ti3 O45 C43 O44 -8.6(5) . . . . ?
Ti3 O45 C43 C37 171.9(2) . . . . ?
Ti2 O23 C22 O24 0.2(5) . . . . ?
Ti2 O23 C22 C16 -179.1(2) . . . . ?
Ti1 O24 C22 O23 4.9(5) . . . . ?
Ti1 O24 C22 C16 -175.9(2) . . . . ?
O14 C13 C7 C12 -146.7(3) . . . . ?
O15 C13 C7 C12 35.3(5) 3_657 . . . ?
O14 C13 C7 C8 88.4(4) . . . . ?
O15 C13 C7 C8 -89.5(4) 3_657 . . . ?
O44 C43 C37 C42 -87.0(5) . . . . ?
O45 C43 C37 C42 92.5(5) . . . . ?
O44 C43 C37 C38 142.3(4) . . . . ?
O45 C43 C37 C38 -38.2(5) . . . . ?
Ti2 O29 C30 C31 -61.9(8) . . . . ?
Ti2 O29 C30 C32 66.3(8) . . . . ?
Ti1 O33 C34 C36 93.2(9) . . . . ?
Ti1 O33 C34 C35 -137.0(5) . . . . ?
O23 C22 C16 C21 -161.3(4) . . . . ?
O24 C22 C16 C21 19.3(5) . . . . ?
O23 C22 C16 C17 73.5(4) . . . . ?
O24 C22 C16 C17 -105.8(4) . . . . ?
C38 C39 C40 C41 2.1(8) . . . . ?
C12 C7 C8 C9 55.2(5) . . . . ?
C13 C7 C8 C9 -178.2(4) . . . . ?
Ti3 O25 C26 C28 -71.3(8) . . . . ?
Ti3 O25 C26 C27 50.2(9) . . . . ?
C21 C16 C17 C18 51.3(5) . . . . ?
C22 C16 C17 C18 177.7(4) . . . . ?
C42 C37 C38 C39 46.8(7) . . . . ?
C43 C37 C38 C39 176.6(4) . . . . ?
C40 C39 C38 C37 -22.3(8) . . . . ?
C22 C16 C21 C20 -178.8(4) . . . . ?
C17 C16 C21 C20 -55.2(6) . . . . ?
C19 C20 C21 C16 33.1(7) . . . . ?
C39 C40 C41 C42 -5.7(9) . . . . ?
C16 C17 C18 C19 -27.4(8) . . . . ?
C17 C18 C19 C20 6.6(11) . . . . ?
C21 C20 C19 C18 -8.9(9) . . . . ?
C38 C37 C42 C41 -50.6(7) . . . . ?
C43 C37 C42 C41 178.3(5) . . . . ?
C40 C41 C42 C37 29.9(9) . . . . ?
C13 C7 C12 C11 -178.4(4) . . . . ?
C8 C7 C12 C11 -54.5(5) . . . . ?
C11 C10 C9 C8 7.7(8) . . . . ?
C7 C8 C9 C10 -31.7(6) . . . . ?
C9 C10 C11 C12 -6.8(9) . . . . ?
C7 C12 C11 C10 30.2(7) . . . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC93
_database_code_depnum_ccdc_archive 'CCDC 1532336'
_audit_update_record             
;
2017-03-19 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H96 O24 Ti6'
_chemical_formula_weight         1488.76

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5608(5)
_cell_length_b                   12.8939(7)
_cell_length_c                   12.9786(7)
_cell_angle_alpha                106.678(4)
_cell_angle_beta                 104.405(4)
_cell_angle_gamma                102.066(4)
_cell_volume                     1711.03(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5744
_cell_measurement_theta_min      3.6480
_cell_measurement_theta_max      30.2530

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14631
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.461
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6023
_reflns_number_gt                5089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+2.1525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6023
_refine_ls_number_parameters     412
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1394
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.37961(5) 0.59639(4) 0.08681(5) 0.02039(16) Uani 1 1 d . . . . .
Ti2 Ti 0.32709(5) 0.34067(4) -0.05024(5) 0.02112(16) Uani 1 1 d . . . . .
Ti3 Ti 0.59398(5) 0.50512(4) 0.18257(5) 0.02151(16) Uani 1 1 d . . . . .
O1 O 0.3514(2) 0.72328(17) 0.07691(19) 0.0248(5) Uani 1 1 d . . . . .
O2 O 0.6278(2) 0.38795(18) 0.21417(18) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.42258(19) 0.44605(16) 0.10002(17) 0.0206(5) Uani 1 1 d . . . . .
O4 O 0.3317(2) 0.21144(17) -0.03094(19) 0.0277(5) Uani 1 1 d . . . . .
O5 O 0.55842(19) 0.64152(16) 0.12843(18) 0.0214(5) Uani 1 1 d . . . . .
O6 O 0.32909(19) 0.50292(17) -0.06645(18) 0.0211(5) Uani 1 1 d . . . . .
O7 O 0.2050(2) 0.52655(17) 0.08954(19) 0.0247(5) Uani 1 1 d . . . . .
O8 O 0.1699(2) 0.34172(17) 0.00007(19) 0.0252(5) Uani 1 1 d . . . . .
O9 O 0.7624(2) 0.62000(19) 0.29616(19) 0.0298(5) Uani 1 1 d . . . . .
O10 O 0.4044(2) 0.64766(18) 0.26007(18) 0.0259(5) Uani 1 1 d . . . . .
O11 O 0.1862(2) 0.26653(19) -0.20242(19) 0.0299(5) Uani 1 1 d . . . . .
O12 O 0.5467(2) 0.56804(18) 0.32399(19) 0.0268(5) Uani 1 1 d . . . . .
C13 C 0.3569(3) 0.8390(3) 0.1254(3) 0.0303(8) Uani 1 1 d . . . . .
H13 H 0.3311 0.8672 0.0635 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1402(3) 0.4235(3) 0.0552(3) 0.0240(7) Uani 1 1 d . . . . .
C15 C 0.4682(3) 0.6211(3) 0.3367(3) 0.0266(7) Uani 1 1 d . . . . .
C16 C 0.0163(3) 0.3978(3) 0.0766(3) 0.0296(7) Uani 1 1 d . . . . .
H16 H -0.0493 0.3873 0.0067 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0076(3) 0.4943(3) 0.1731(3) 0.0338(8) Uani 1 1 d . . . . .
H17A H 0.0336 0.5654 0.1615 0.041 Uiso 1 1 calc R U . . .
H17B H -0.0788 0.4808 0.1711 0.041 Uiso 1 1 calc R U . . .
C18 C 0.7204(4) 0.3332(3) 0.2353(3) 0.0375(9) Uani 1 1 d . . . . .
H18 H 0.7750 0.3459 0.1904 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8310(3) 0.7063(3) 0.2891(3) 0.0326(8) Uani 1 1 d . . . . .
C22 C -0.0114(4) 0.2861(3) 0.0994(4) 0.0389(9) Uani 1 1 d . . . . .
H22A H -0.0993 0.2605 0.0914 0.047 Uiso 1 1 calc R U . . .
H22B H 0.0052 0.2283 0.0432 0.047 Uiso 1 1 calc R U . . .
C23 C 0.5534(4) 0.6559(3) 0.5473(3) 0.0421(9) Uani 1 1 d . . . . .
H23A H 0.5247 0.6525 0.6108 0.051 Uiso 1 1 calc R U . . .
H23B H 0.5815 0.5900 0.5227 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2655(4) 0.8454(3) 0.1910(3) 0.0391(9) Uani 1 1 d . . . . .
H24A H 0.1828 0.7993 0.1408 0.059 Uiso 1 1 calc R U . . .
H24B H 0.2659 0.9228 0.2215 0.059 Uiso 1 1 calc R U . . .
H24C H 0.2897 0.8182 0.2521 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4442(4) 0.6498(3) 0.4505(3) 0.0354(8) Uani 1 1 d . . . . .
H25 H 0.3723 0.5885 0.4423 0.043 Uiso 1 1 calc R U . . .
C27 C 0.4895(4) 0.9080(3) 0.1980(4) 0.0497(11) Uani 1 1 d . . . . .
H27A H 0.5142 0.8846 0.2619 0.075 Uiso 1 1 calc R U . . .
H27B H 0.4951 0.9870 0.2247 0.075 Uiso 1 1 calc R U . . .
H27C H 0.5440 0.8963 0.1536 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1059(4) 0.4033(4) 0.3027(4) 0.0492(11) Uani 1 1 d . . . . .
H28 H 0.1470 0.4068 0.3756 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2981(4) 0.1167(3) 0.0013(3) 0.0438(10) Uani 1 1 d . . . . .
H29 H 0.3590 0.0747 -0.0063 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3049(5) 0.1558(5) 0.1227(4) 0.0694(15) Uani 1 1 d . . . . .
H30A H 0.3867 0.2073 0.1689 0.104 Uiso 1 1 calc R U . . .
H30B H 0.2896 0.0916 0.1462 0.104 Uiso 1 1 calc R U . . .
H30C H 0.2429 0.1938 0.1313 0.104 Uiso 1 1 calc R U . . .
C31 C 0.0882(5) 0.5040(3) 0.2879(4) 0.0501(11) Uani 1 1 d . . . . .
H31A H 0.1700 0.5564 0.3054 0.060 Uiso 1 1 calc R U . . .
H31B H 0.0521 0.5382 0.3440 0.060 Uiso 1 1 calc R U . . .
C32 C 1.1570(4) 0.9171(3) 0.5777(3) 0.0433(10) Uani 1 1 d . . . . .
H32 H 1.2252 0.9677 0.6399 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6584(4) 0.2079(3) 0.1972(4) 0.0469(10) Uani 1 1 d . . . . .
H33A H 0.6077 0.1936 0.2430 0.070 Uiso 1 1 calc R U . . .
H33B H 0.7213 0.1698 0.2054 0.070 Uiso 1 1 calc R U . . .
H33C H 0.6066 0.1800 0.1187 0.070 Uiso 1 1 calc R U . . .
C34 C 1.0582(4) 0.8239(3) 0.3676(3) 0.0419(9) Uani 1 1 d . . . . .
H34A H 1.0809 0.7576 0.3318 0.050 Uiso 1 1 calc R U . . .
H34B H 1.0439 0.8634 0.3146 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6419(8) 0.8541(5) 0.5752(5) 0.101(2) Uani 1 1 d . U . . .
H35 H 0.7101 0.9196 0.6071 0.121 Uiso 1 1 calc R U . . .
C37 C 0.9387(4) 0.7865(4) 0.3943(3) 0.0570(13) Uani 1 1 d . . . . .
H37 H 0.9140 0.8559 0.4140 0.068 Uiso 1 1 calc R U . . .
C38 C 0.1714(5) 0.0405(3) -0.0813(5) 0.0645(14) Uani 1 1 d . . . . .
H38A H 0.1128 0.0834 -0.0836 0.097 Uiso 1 1 calc R U . . .
H38B H 0.1432 -0.0210 -0.0571 0.097 Uiso 1 1 calc R U . . .
H38C H 0.1776 0.0108 -0.1559 0.097 Uiso 1 1 calc R U . . .
C39 C 0.9539(5) 0.7586(4) 0.4945(4) 0.0606(13) Uani 1 1 d . . . . .
H39A H 0.9843 0.6929 0.4853 0.073 Uiso 1 1 calc R U . . .
H39B H 0.8736 0.7393 0.5061 0.073 Uiso 1 1 calc R U . . .
C40 C 1.1636(4) 0.9009(4) 0.4746(4) 0.0531(12) Uani 1 1 d . . . . .
H40 H 1.2374 0.9391 0.4677 0.064 Uiso 1 1 calc R U . . .
C41 C 0.7982(4) 0.3867(4) 0.3596(4) 0.0541(12) Uani 1 1 d . . . . .
H41A H 0.8397 0.4654 0.3773 0.081 Uiso 1 1 calc R U . . .
H41B H 0.8595 0.3484 0.3757 0.081 Uiso 1 1 calc R U . . .
H41C H 0.7449 0.3802 0.4051 0.081 Uiso 1 1 calc R U . . .
C43 C 0.4093(6) 0.7593(5) 0.4804(4) 0.0754(19) Uani 1 1 d . . . . .
H43A H 0.3738 0.7651 0.5414 0.091 Uiso 1 1 calc R U . . .
H43B H 0.3468 0.7590 0.4147 0.091 Uiso 1 1 calc R U . . .
C44 C 0.5273(9) 0.8619(4) 0.5185(6) 0.109(2) Uani 1 1 d . U . . .
H44A H 0.5341 0.8777 0.4512 0.131 Uiso 1 1 calc R U . . .
H44B H 0.5132 0.9273 0.5674 0.131 Uiso 1 1 calc R U . . .
C45 C 0.6611(5) 0.7599(5) 0.5872(5) 0.0739(15) Uani 1 1 d . . . . .
H45 H 0.7418 0.7590 0.6206 0.089 Uiso 1 1 calc R U . . .
C47 C 1.0470(5) 0.8590(5) 0.5987(4) 0.0686(15) Uani 1 1 d . . . . .
H47A H 1.0041 0.9134 0.6239 0.082 Uiso 1 1 calc R U . . .
H47B H 1.0749 0.8317 0.6600 0.082 Uiso 1 1 calc R U . . .
C19 C 0.0651(5) 0.2996(4) 0.2138(4) 0.0603(13) Uani 1 1 d . . . . .
H19 H 0.0866 0.2378 0.2269 0.072 Uiso 1 1 calc R U . . .


_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 1.767(2) . ?
Ti1 O6 1.871(2) . ?
Ti1 O5 1.914(2) . ?
Ti1 O7 2.044(2) . ?
Ti1 O10 2.079(2) . ?
Ti1 O3 2.141(2) . ?
Ti1 Ti3 3.0980(8) . ?
Ti1 Ti2 3.1087(8) . ?
Ti2 O4 1.764(2) . ?
Ti2 O5 1.873(2) 2_665 ?
Ti2 O3 1.910(2) . ?
Ti2 O11 2.033(2) . ?
Ti2 O8 2.079(2) . ?
Ti2 O6 2.158(2) . ?
Ti2 Ti3 3.1173(7) 2_665 ?
Ti3 O2 1.768(2) . ?
Ti3 O3 1.870(2) . ?
Ti3 O6 1.921(2) 2_665 ?
Ti3 O12 2.039(2) . ?
Ti3 O9 2.067(2) . ?
Ti3 O5 2.150(2) . ?
Ti3 Ti2 3.1173(7) 2_665 ?
O1 C13 1.424(4) . ?
O2 C18 1.414(4) . ?
O4 C29 1.413(4) . ?
O5 Ti2 1.873(2) 2_665 ?
O6 Ti3 1.921(2) 2_665 ?
O7 C14 1.266(4) . ?
O8 C14 1.258(4) . ?
O9 C20 1.265(4) . ?
O10 C15 1.260(4) . ?
O11 C20 1.254(4) 2_665 ?
O12 C15 1.260(4) . ?
C13 C27 1.503(5) . ?
C13 C24 1.513(5) . ?
C14 C16 1.513(4) . ?
C15 C25 1.525(5) . ?
C16 C17 1.533(5) . ?
C16 C22 1.538(4) . ?
C17 C31 1.502(6) . ?
C18 C33 1.500(5) . ?
C18 C41 1.505(6) . ?
C20 O11 1.254(4) 2_665 ?
C20 C37 1.513(5) . ?
C22 C19 1.466(6) . ?
C23 C45 1.483(6) . ?
C23 C25 1.514(6) . ?
C25 C43 1.519(5) . ?
C28 C19 1.385(6) . ?
C28 C31 1.415(6) . ?
C29 C30 1.486(6) . ?
C29 C38 1.507(6) . ?
C32 C40 1.318(6) . ?
C32 C47 1.464(6) . ?
C34 C40 1.504(6) . ?
C34 C37 1.522(5) . ?
C35 C45 1.324(9) . ?
C35 C44 1.386(11) . ?
C37 C39 1.426(6) . ?
C39 C47 1.534(6) . ?
C43 C44 1.547(10) . ?

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 O6 102.19(10) . . ?
O1 Ti1 O5 99.89(9) . . ?
O6 Ti1 O5 102.42(9) . . ?
O1 Ti1 O7 94.80(9) . . ?
O6 Ti1 O7 88.80(9) . . ?
O5 Ti1 O7 159.08(9) . . ?
O1 Ti1 O10 93.02(9) . . ?
O6 Ti1 O10 160.19(9) . . ?
O5 Ti1 O10 87.15(9) . . ?
O7 Ti1 O10 77.23(9) . . ?
O1 Ti1 O3 177.40(9) . . ?
O6 Ti1 O3 78.23(8) . . ?
O5 Ti1 O3 77.52(8) . . ?
O7 Ti1 O3 87.77(8) . . ?
O10 Ti1 O3 87.14(8) . . ?
O1 Ti1 Ti3 141.23(8) . . ?
O6 Ti1 Ti3 98.49(7) . . ?
O5 Ti1 Ti3 43.25(6) . . ?
O7 Ti1 Ti3 118.20(6) . . ?
O10 Ti1 Ti3 76.50(6) . . ?
O3 Ti1 Ti3 36.36(6) . . ?
O1 Ti1 Ti2 143.84(8) . . ?
O6 Ti1 Ti2 43.00(6) . . ?
O5 Ti1 Ti2 98.03(6) . . ?
O7 Ti1 Ti2 78.08(6) . . ?
O10 Ti1 Ti2 119.07(6) . . ?
O3 Ti1 Ti2 37.23(6) . . ?
Ti3 Ti1 Ti2 68.156(19) . . ?
O4 Ti2 O5 101.84(10) . 2_665 ?
O4 Ti2 O3 100.38(10) . . ?
O5 Ti2 O3 101.79(9) 2_665 . ?
O4 Ti2 O11 94.70(10) . . ?
O5 Ti2 O11 89.05(9) 2_665 . ?
O3 Ti2 O11 159.11(10) . . ?
O4 Ti2 O8 92.72(9) . . ?
O5 Ti2 O8 161.49(9) 2_665 . ?
O3 Ti2 O8 86.55(9) . . ?
O11 Ti2 O8 78.31(9) . . ?
O4 Ti2 O6 177.24(10) . . ?
O5 Ti2 O6 77.97(8) 2_665 . ?
O3 Ti2 O6 77.01(8) . . ?
O11 Ti2 O6 88.05(9) . . ?
O8 Ti2 O6 88.04(8) . . ?
O4 Ti2 Ti1 141.46(8) . . ?
O5 Ti2 Ti1 97.65(6) 2_665 . ?
O3 Ti2 Ti1 42.70(6) . . ?
O11 Ti2 Ti1 118.70(7) . . ?
O8 Ti2 Ti1 77.18(6) . . ?
O6 Ti2 Ti1 36.26(6) . . ?
O4 Ti2 Ti3 143.08(8) . 2_665 ?
O5 Ti2 Ti3 42.56(6) 2_665 2_665 ?
O3 Ti2 Ti3 97.45(6) . 2_665 ?
O11 Ti2 Ti3 78.41(6) . 2_665 ?
O8 Ti2 Ti3 120.51(6) . 2_665 ?
O6 Ti2 Ti3 37.42(6) . 2_665 ?
Ti1 Ti2 Ti3 67.938(18) . 2_665 ?
O2 Ti3 O3 102.14(9) . . ?
O2 Ti3 O6 96.93(9) . 2_665 ?
O3 Ti3 O6 103.48(9) . 2_665 ?
O2 Ti3 O12 95.54(9) . . ?
O3 Ti3 O12 87.63(9) . . ?
O6 Ti3 O12 161.12(9) 2_665 . ?
O2 Ti3 O9 94.00(10) . . ?
O3 Ti3 O9 159.42(10) . . ?
O6 Ti3 O9 86.94(9) 2_665 . ?
O12 Ti3 O9 78.09(9) . . ?
O2 Ti3 O5 173.96(9) . . ?
O3 Ti3 O5 78.21(8) . . ?
O6 Ti3 O5 77.18(8) 2_665 . ?
O12 Ti3 O5 90.50(8) . . ?
O9 Ti3 O5 87.09(9) . . ?
O2 Ti3 Ti1 144.13(7) . . ?
O3 Ti3 Ti1 42.74(6) . . ?
O6 Ti3 Ti1 98.78(6) 2_665 . ?
O12 Ti3 Ti1 78.90(7) . . ?
O9 Ti3 Ti1 118.81(7) . . ?
O5 Ti3 Ti1 37.59(6) . . ?
O2 Ti3 Ti2 138.54(7) . 2_665 ?
O3 Ti3 Ti2 98.69(6) . 2_665 ?
O6 Ti3 Ti2 43.05(6) 2_665 2_665 ?
O12 Ti3 Ti2 120.90(6) . 2_665 ?
O9 Ti3 Ti2 76.68(6) . 2_665 ?
O5 Ti3 Ti2 36.10(6) . 2_665 ?
Ti1 Ti3 Ti2 68.553(18) . 2_665 ?
C13 O1 Ti1 152.5(2) . . ?
C18 O2 Ti3 145.5(2) . . ?
Ti3 O3 Ti2 133.81(12) . . ?
Ti3 O3 Ti1 100.89(9) . . ?
Ti2 O3 Ti1 100.07(9) . . ?
C29 O4 Ti2 157.6(2) . . ?
Ti2 O5 Ti1 135.08(12) 2_665 . ?
Ti2 O5 Ti3 101.34(9) 2_665 . ?
Ti1 O5 Ti3 99.15(9) . . ?
Ti1 O6 Ti3 133.09(11) . 2_665 ?
Ti1 O6 Ti2 100.75(9) . . ?
Ti3 O6 Ti2 99.53(9) 2_665 . ?
C14 O7 Ti1 130.3(2) . . ?
C14 O8 Ti2 130.14(19) . . ?
C20 O9 Ti3 130.0(2) . . ?
C15 O10 Ti1 130.2(2) . . ?
C20 O11 Ti2 129.7(2) 2_665 . ?
C15 O12 Ti3 129.2(2) . . ?
O1 C13 C27 109.3(3) . . ?
O1 C13 C24 108.8(3) . . ?
C27 C13 C24 113.1(3) . . ?
O8 C14 O7 123.9(3) . . ?
O8 C14 C16 118.1(3) . . ?
O7 C14 C16 117.9(3) . . ?
O12 C15 O10 124.3(3) . . ?
O12 C15 C25 117.8(3) . . ?
O10 C15 C25 117.8(3) . . ?
C14 C16 C17 113.3(3) . . ?
C14 C16 C22 111.0(3) . . ?
C17 C16 C22 110.3(3) . . ?
C31 C17 C16 111.9(3) . . ?
O2 C18 C33 109.3(3) . . ?
O2 C18 C41 108.6(3) . . ?
C33 C18 C41 113.7(3) . . ?
O11 C20 O9 125.0(3) 2_665 . ?
O11 C20 C37 116.8(3) 2_665 . ?
O9 C20 C37 118.1(3) . . ?
C19 C22 C16 111.7(3) . . ?
C45 C23 C25 113.8(4) . . ?
C23 C25 C43 110.1(4) . . ?
C23 C25 C15 112.9(3) . . ?
C43 C25 C15 111.8(3) . . ?
C19 C28 C31 123.2(4) . . ?
O4 C29 C30 109.7(3) . . ?
O4 C29 C38 108.0(3) . . ?
C30 C29 C38 114.7(4) . . ?
C28 C31 C17 117.8(4) . . ?
C40 C32 C47 123.0(4) . . ?
C40 C34 C37 110.6(3) . . ?
C45 C35 C44 124.6(6) . . ?
C39 C37 C20 116.7(4) . . ?
C39 C37 C34 115.8(4) . . ?
C20 C37 C34 112.3(3) . . ?
C37 C39 C47 110.5(4) . . ?
C32 C40 C34 123.4(4) . . ?
C25 C43 C44 109.6(5) . . ?
C35 C44 C43 118.5(5) . . ?
C35 C45 C23 119.7(6) . . ?
C32 C47 C39 114.0(4) . . ?
C28 C19 C22 120.9(4) . . ?

_refine_diff_density_max         1.905
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1532338'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H210 O69 Ti18'
_chemical_formula_weight         4003.39

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.353(4)
_cell_length_b                   30.113(8)
_cell_length_c                   32.434(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.109(6)
_cell_angle_gamma                90
_cell_volume                     18894(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    46181
_cell_measurement_theta_min      2.1094
_cell_measurement_theta_max      27.5165

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             8280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33274
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             33274
_reflns_number_gt                25736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1228P)²+22.0186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33274
_refine_ls_number_parameters     2130
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2773
_refine_ls_wR_factor_gt          0.2592
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.004

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.21959(2) 0.67808(2) 0.19260(2) 0.06537(6) Uani 1 1 d . . . . .
Ti2 Ti 0.23729(2) 0.77196(2) 0.26078(2) 0.06772(7) Uani 1 1 d . . . . .
Ti3 Ti 0.21987(2) 0.68730(2) 0.30449(2) 0.06789(7) Uani 1 1 d . . . . .
Ti4 Ti 0.13123(2) 0.77176(2) 0.30879(2) 0.07831(7) Uani 1 1 d . . . . .
Ti5 Ti 0.11145(2) 0.81746(2) 0.19907(2) 0.07580(7) Uani 1 1 d . . . . .
Ti6 Ti 0.36335(2) 0.70319(2) 0.18448(2) 0.07461(7) Uani 1 1 d . . . . .
Ti7 Ti 0.16009(2) 0.59361(2) 0.24343(2) 0.07344(7) Uani 1 1 d . . . . .
Ti8 Ti 0.42044(2) 0.76372(2) 0.28029(2) 0.07732(8) Uani 1 1 d . . . . .
Ti9 Ti 0.23899(2) 0.78739(2) 0.15384(2) 0.07495(7) Uani 1 1 d . . . . .
Ti10 Ti 0.31637(2) 0.54199(2) 0.27516(2) 0.07951(8) Uani 1 1 d . . . . .
Ti11 Ti 0.04056(2) 0.67473(2) 0.25762(2) 0.07718(7) Uani 1 1 d . . . . .
Ti12 Ti 0.40248(2) 0.69028(2) 0.36010(2) 0.07744(8) Uani 1 1 d . . . . .
Ti13 Ti 0.04280(2) 0.66543(2) 0.16793(2) 0.07548(8) Uani 1 1 d . . . . .
Ti14 Ti 0.07733(2) 0.73756(2) 0.11370(2) 0.07961(8) Uani 1 1 d . . . . .
Ti15 Ti 0.43965(2) 0.57305(2) 0.25344(2) 0.08407(8) Uani 1 1 d . . . . .
Ti16 Ti 0.50390(2) 0.66102(2) 0.31692(2) 0.08543(9) Uani 1 1 d . . . . .
Ti17 Ti -0.03668(2) 0.74923(2) 0.15988(2) 0.08549(9) Uani 1 1 d . . . . .
Ti18 Ti 0.43426(2) 0.57302(2) 0.36044(2) 0.08700(9) Uani 1 1 d . . . . .
O1 O 0.21922(4) 0.70860(2) 0.24626(2) 0.0619(2) Uani 1 1 d . . . . .
O2 O 0.34413(4) 0.57783(3) 0.23622(3) 0.0778(3) Uani 1 1 d . . . . .
O3 O 0.27486(4) 0.73134(3) 0.17597(2) 0.0687(2) Uani 1 1 d . . . . .
O4 O 0.12727(4) 0.78846(3) 0.25154(3) 0.0751(3) Uani 1 1 d . . . . .
O5 O 0.31491(4) 0.68040(3) 0.32810(2) 0.0730(3) Uani 1 1 d . . . . .
O6 O 0.11536(4) 0.70525(3) 0.28829(2) 0.0702(3) Uani 1 1 d . . . . .
O7 O 0.20015(4) 0.62935(2) 0.29095(2) 0.0708(3) Uani 1 1 d . . . . .
O8 O 0.31783(4) 0.66105(3) 0.21096(2) 0.0700(3) Uani 1 1 d . . . . .
O9 O 0.44185(4) 0.71013(3) 0.31638(3) 0.0769(3) Uani 1 1 d . . . . .
O10 O 0.41480(4) 0.73287(3) 0.23020(3) 0.0795(3) Uani 1 1 d . . . . .
O11 O 0.20983(5) 0.85230(3) 0.13476(3) 0.0933(3) Uani 1 1 d . . . . .
O12 O 0.05766(4) 0.77774(3) 0.16264(3) 0.0765(3) Uani 1 1 d . . . . .
O13 O 0.20791(4) 0.68207(3) 0.36504(3) 0.0838(3) Uani 1 1 d . . . . .
O14 O -0.02241(5) 0.70706(3) 0.28575(3) 0.0990(3) Uani 1 1 d . . . . .
O15 O 0.10007(5) 0.55895(3) 0.18957(3) 0.0849(3) Uani 1 1 d . . . . .
O16 O 0.20143(4) 0.79449(2) 0.20175(2) 0.0697(3) Uani 1 1 d . . . . .
O17 O 0.45809(4) 0.63196(3) 0.26972(3) 0.0784(3) Uani 1 1 d . . . . .
O18 O 0.43130(4) 0.55006(3) 0.30566(3) 0.0816(3) Uani 1 1 d . . . . .
O19 O 0.08008(4) 0.63972(3) 0.22361(3) 0.0713(3) Uani 1 1 d . . . . .
O20 O -0.05033(5) 0.79947(3) 0.19884(3) 0.0958(4) Uani 1 1 d . . . . .
O21 O 0.22509(4) 0.54761(3) 0.25611(3) 0.0803(3) Uani 1 1 d . . . . .
O22 O 0.32839(5) 0.81923(3) 0.19211(3) 0.0873(3) Uani 1 1 d . . . . .
O23 O 0.12139(4) 0.69549(2) 0.16199(2) 0.0662(2) Uani 1 1 d . . . . .
O24 O 0.25432(5) 0.83660(3) 0.28096(3) 0.0851(3) Uani 1 1 d . . . . .
O25 O -0.00619(4) 0.70746(3) 0.12449(3) 0.0830(3) Uani 1 1 d . . . . .
O26 O 0.54709(5) 0.56261(4) 0.27607(4) 0.1061(4) Uani 1 1 d . . . . .
O27 O 0.15938(4) 0.76836(3) 0.11805(3) 0.0789(3) Uani 1 1 d . . . . .
O28 O 0.22394(4) 0.75459(3) 0.31397(2) 0.0712(3) Uani 1 1 d . . . . .
O29 O 0.01295(4) 0.70929(3) 0.20550(3) 0.0762(3) Uani 1 1 d . . . . .
O30 O 0.51962(5) 0.56120(3) 0.39258(3) 0.1011(4) Uani 1 1 d . . . . .
O31 O 0.09806(4) 0.56654(3) 0.27631(3) 0.0900(3) Uani 1 1 d . . . . .
O32 O 0.43994(4) 0.66331(3) 0.18274(3) 0.0932(3) Uani 1 1 d . . . . .
O33 O 0.10980(5) 0.85885(3) 0.14849(3) 0.0947(3) Uani 1 1 d . . . . .
O34 O 0.29101(5) 0.78669(3) 0.10961(3) 0.0940(3) Uani 1 1 d . . . . .
O35 O 0.52730(5) 0.76962(3) 0.29329(3) 0.0961(4) Uani 1 1 d . . . . .
O36 O 0.02759(4) 0.77337(3) 0.30138(3) 0.0960(3) Uani 1 1 d . . . . .
O37 O 0.07004(5) 0.70459(3) 0.06757(3) 0.0976(4) Uani 1 1 d . . . . .
O38 O 0.32950(4) 0.76542(3) 0.27281(3) 0.0729(3) Uani 1 1 d . . . . .
O39 O -0.04885(4) 0.63195(3) 0.16134(3) 0.0930(4) Uani 1 1 d . . . . .
O40 O 0.45084(5) 0.59056(3) 0.19458(3) 0.0992(4) Uani 1 1 d . . . . .
O41 O 0.02996(5) 0.85240(3) 0.20591(3) 0.0971(4) Uani 1 1 d . . . . .
O42 O 0.06093(5) 0.61087(3) 0.13806(3) 0.0862(3) Uani 1 1 d . . . . .
O43 O 0.33292(5) 0.48998(3) 0.23950(3) 0.0998(4) Uani 1 1 d . . . . .
O44 O 0.42089(5) 0.82291(3) 0.25140(3) 0.0897(3) Uani 1 1 d . . . . .
O45 O 0.44998(4) 0.63574(3) 0.35159(3) 0.0812(3) Uani 1 1 d . . . . .
O46 O 0.16606(5) 0.87284(3) 0.23370(3) 0.0968(4) Uani 1 1 d . . . . .
O47 O 0.19910(4) 0.62478(3) 0.20787(2) 0.0696(3) Uani 1 1 d . . . . .
O48 O 0.14250(5) 0.74169(3) 0.36721(3) 0.0916(3) Uani 1 1 d . . . . .
O49 O 0.05548(5) 0.62526(3) 0.30225(3) 0.0927(3) Uani 1 1 d . . . . .
O50 O 0.31750(5) 0.66912(3) 0.12454(3) 0.0926(3) Uani 1 1 d . . . . .
O51 O 0.21431(4) 0.65473(3) 0.13271(3) 0.0837(3) Uani 1 1 d . . . . .
O52 O 0.55851(5) 0.69897(4) 0.28804(4) 0.1065(4) Uani 1 1 d . . . . .
O53 O 0.33006(4) 0.58085(3) 0.32465(3) 0.0805(3) Uani 1 1 d . . . . .
O54 O 0.38588(5) 0.74661(3) 0.14334(3) 0.0947(3) Uani 1 1 d . . . . .
O55 O -0.05227(4) 0.63763(3) 0.22996(3) 0.0985(3) Uani 1 1 d . . . . .
O56 O 0.43719(5) 0.79852(3) 0.33810(3) 0.0897(3) Uani 1 1 d . . . . .
O57 O 0.14220(5) 0.82421(3) 0.33457(3) 0.0954(3) Uani 1 1 d . . . . .
O58 O 0.43074(5) 0.51053(3) 0.22651(3) 0.0998(4) Uani 1 1 d . . . . .
O59 O 0.38494(5) 0.75329(3) 0.37198(3) 0.0889(3) Uani 1 1 d . . . . .
O60 O 0.01088(6) 0.78180(3) 0.07473(3) 0.1009(4) Uani 1 1 d . . . . .
C61 C -0.01774(7) 0.74644(5) 0.30119(5) 0.0948(5) Uani 1 1 d . . . . .
O62 O 0.38421(5) 0.66477(3) 0.41273(3) 0.0946(4) Uani 1 1 d . . . . .
O63 O -0.12193(5) 0.73085(4) 0.15279(4) 0.1088(4) Uani 1 1 d . . . . .
C64 C 0.22195(8) 0.87199(4) 0.26403(5) 0.0991(5) Uani 1 1 d . . . . .
O65 O -0.07140(5) 0.79085(4) 0.10709(4) 0.1072(4) Uani 1 1 d . . . . .
O66 O 0.32217(5) 0.49042(3) 0.31636(3) 0.1003(4) Uani 1 1 d . . . . .
O67 O 0.40342(5) 0.51201(3) 0.37755(3) 0.1041(4) Uani 1 1 d . . . . .
O68 O 0.57923(5) 0.61467(4) 0.32791(3) 0.1039(4) Uani 1 1 d . . . . .
O69 O 0.40423(6) 0.59175(4) 0.41246(3) 0.1072(4) Uani 1 1 d . . . . .
O70 O 0.49898(5) 0.70755(4) 0.40797(3) 0.1058(4) Uani 1 1 d . . . . .
C72 C 0.07092(7) 0.58484(5) 0.30277(5) 0.0965(5) Uani 1 1 d . . . . .
O73 O 0.57260(5) 0.68588(4) 0.37345(4) 0.1157(4) Uani 1 1 d . . . . .
C74 C 0.46265(6) 0.62547(5) 0.17764(4) 0.0867(5) Uani 1 1 d . . . . .
C75 C 0.35022(7) 0.77091(5) 0.11275(4) 0.0949(5) Uani 1 1 d . . . . .
C76 C 0.41141(7) 0.79039(5) 0.36737(5) 0.0891(5) Uani 1 1 d . . . . .
C77 C 0.07392(7) 0.57052(5) 0.15102(5) 0.0904(5) Uani 1 1 d . . . . .
C78 C -0.04317(9) 0.79959(5) 0.07764(6) 0.1098(7) Uani 1 1 d . . . . .
C80 C 0.38357(8) 0.62615(5) 0.42674(4) 0.0970(6) Uani 1 1 d . . . . .
C81 C 0.15376(8) 0.87187(4) 0.13155(5) 0.0933(5) Uani 1 1 d . . . . .
C82 C -0.02728(7) 0.83801(5) 0.20853(5) 0.0906(5) Uani 1 1 d . . . . .
C91 C 0.25901(8) 0.65068(5) 0.11324(4) 0.0888(5) Uani 1 1 d . . . . .
C6 C -0.07415(7) 0.62357(5) 0.19145(6) 0.0976(6) Uani 1 1 d . . . . .
C0AA C 0.56568(8) 0.74047(6) 0.28437(5) 0.1038(6) Uani 1 1 d . . . . .
C19 C 0.38108(9) 0.78162(6) 0.07692(5) 0.1223(6) Uani 1 1 d . . . . .
H19 H 0.3607 0.8093 0.0627 0.147 Uiso 1 1 calc R U . . .
C22 C 0.38294(7) 0.83676(5) 0.21462(5) 0.0941(5) Uani 1 1 d . . . . .
C23 C 0.16135(9) 0.68936(7) 0.42393(5) 0.1354(7) Uani 1 1 d . . . . .
H23 H 0.1865 0.6614 0.4328 0.162 Uiso 1 1 calc R U . . .
C24 C -0.06747(8) 0.87041(5) 0.22717(7) 0.1225(7) Uani 1 1 d . . . . .
H24 H -0.0529 0.8620 0.2579 0.147 Uiso 1 1 calc R U . . .
C25 C 0.17189(8) 0.70571(5) 0.38216(4) 0.0978(5) Uani 1 1 d . . . . .
C27 C 0.59138(8) 0.58469(6) 0.30340(6) 0.1067(6) Uani 1 1 d . . . . .
C28 C 0.35763(8) 0.48550(5) 0.35532(5) 0.1005(6) Uani 1 1 d . . . . .
C33 C -0.07527(8) 0.75949(6) 0.32059(6) 0.1320(6) Uani 1 1 d . . . . .
H33 H -0.1118 0.7706 0.2953 0.158 Uiso 1 1 calc R U . . .
C38 C 0.62214(9) 0.75487(7) 0.26578(7) 0.1419(7) Uani 1 1 d . . . . .
C40 C 0.06087(12) 0.53560(6) 0.11586(7) 0.1447(10) Uani 1 1 d . . . . .
C1AA C -0.13822(10) 0.59362(7) 0.18159(9) 0.1544(9) Uani 1 1 d . U . . .
C29 C 0.34099(10) 0.44361(6) 0.37785(6) 0.1391(8) Uani 1 1 d . . . . .
H29 H 0.3293 0.4210 0.3550 0.167 Uiso 1 1 calc R U . . .
C30 C 0.38034(8) 0.48437(5) 0.22265(5) 0.1001(6) Uani 1 1 d . . . . .
C32 C 0.41144(10) 0.82622(6) 0.39943(6) 0.1358(7) Uani 1 1 d . . . . .
C35 C 0.13670(10) 0.91456(6) 0.10538(6) 0.1400(8) Uani 1 1 d . . . . .
C36 C 0.45943(10) 0.78644(10) 0.09310(6) 0.1819(10) Uani 1 1 d . . . . .
H36A H 0.4797 0.7617 0.1120 0.218 Uiso 1 1 calc R U . . .
H36B H 0.4720 0.8137 0.1096 0.218 Uiso 1 1 calc R U . . .
C39 C 0.40964(9) 0.87867(6) 0.19928(6) 0.1380(7) Uani 1 1 d . . . . .
H39 H 0.4142 0.8991 0.2236 0.166 Uiso 1 1 calc R U . . .
C2AA C 0.35399(10) 0.61763(6) 0.46442(5) 0.1350(7) Uani 1 1 d . . . . .
H2AA H 0.3383 0.6463 0.4722 0.162 Uiso 1 1 calc R U . . .
C4AA C 0.65056(10) 0.79906(9) 0.28313(8) 0.1879(10) Uani 1 1 d . . . . .
C3AA C 0.05925(9) 0.55567(6) 0.33678(6) 0.1535(7) Uani 1 1 d . . . . .
H3AA H 0.0355 0.5298 0.3204 0.184 Uiso 1 1 calc R U . . .
C7AA C -0.04671(11) 0.91596(7) 0.22931(9) 0.2166(11) Uani 1 1 d . . . . .
H7AA H -0.0520 0.9262 0.2001 0.260 Uiso 1 1 calc R U . . .
H7AB H 0.0020 0.9178 0.2457 0.260 Uiso 1 1 calc R U . . .
C8AA C -0.07779(13) 0.83395(7) 0.04232(7) 0.1598(10) Uani 1 1 d . . . . .
C5AA C 0.50926(10) 0.62358(7) 0.14923(6) 0.1606(8) Uani 1 1 d . . . . .
C9AA C 0.55862(9) 0.70317(7) 0.40483(6) 0.1308(8) Uani 1 1 d . . . . .
C0BA C 0.37631(10) 0.44327(6) 0.19573(6) 0.1317(8) Uani 1 1 d . . . . .
H0BA H 0.3861 0.4194 0.2174 0.158 Uiso 1 1 calc R U . . .
C1BA C 0.41139(14) 0.60114(8) 0.50379(6) 0.1733(12) Uani 1 1 d . . . . .
H1BA H 0.4307 0.5739 0.4964 0.208 Uiso 1 1 calc R U . . .
H1BB H 0.4480 0.6231 0.5121 0.208 Uiso 1 1 calc R U . . .
C34 C -0.14730(11) 0.93683(7) 0.24848(8) 0.1732(10) Uani 1 1 d . . . . .
H34 H -0.1735 0.9586 0.2564 0.208 Uiso 1 1 calc R U . . .
C37 C 0.66850(10) 0.57923(9) 0.30839(8) 0.2129(10) Uani 1 1 d . . . . .
C2BA C 0.25766(10) 0.91535(7) 0.28062(6) 0.0915(5) Uiso 0.774(2) 1 d . . P A 1
C3BA C 0.58563(11) 0.75824(10) 0.21642(7) 0.1953(11) Uani 1 1 d . . . . .
H3BA H 0.5737 0.7287 0.2046 0.234 Uiso 1 1 calc R U . . .
H3BB H 0.5431 0.7750 0.2112 0.234 Uiso 1 1 calc R U . . .
C5BA C 0.28444(14) 0.61774(8) 0.04866(6) 0.2154(12) Uani 1 1 d . . . . .
H5BA H 0.3315 0.6133 0.0672 0.258 Uiso 1 1 calc R U . . .
H5BB H 0.2826 0.6435 0.0304 0.258 Uiso 1 1 calc R U . . .
C4BA C 0.48774(11) 0.78730(11) 0.05303(7) 0.2202(12) Uani 1 1 d . . . . .
H4BA H 0.5325 0.7973 0.0569 0.264 Uiso 1 1 calc R U . . .
C9BA C 0.46613(12) 0.94899(7) 0.16486(6) 0.1850(9) Uani 1 1 d . . . . .
H9BA H 0.4845 0.9737 0.1551 0.222 Uiso 1 1 calc R U . . .
C7BA C -0.10967(10) 0.72162(8) 0.33517(7) 0.2151(9) Uani 1 1 d . . . . .
H7BA H -0.0749 0.7033 0.3551 0.258 Uiso 1 1 calc R U . . .
H7BB H -0.1336 0.7035 0.3103 0.258 Uiso 1 1 calc R U . . .
C6BA C 0.14197(15) 0.85864(7) 0.36334(6) 0.2054(11) Uani 1 1 d . . . . .
C8BA C 0.50885(11) 0.91782(9) 0.18507(8) 0.2177(11) Uani 1 1 d . . . . .
H8BA H 0.5560 0.9226 0.1908 0.261 Uiso 1 1 calc R U . . .
C2CA C 0.08835(12) 0.68254(11) 0.41825(7) 0.2224(13) Uani 1 1 d . . . . .
H2CA H 0.0700 0.6606 0.3957 0.267 Uiso 1 1 calc R U . . .
H2CB H 0.0636 0.7101 0.4090 0.267 Uiso 1 1 calc R U . . .
C1CA C 0.0274(2) 0.68783(11) 0.02752(9) 0.302(2) Uani 1 1 d . . . . .
C0CA C 0.45037(14) 0.77448(11) 0.01505(8) 0.2225(13) Uani 1 1 d . . . . .
H0CA H 0.4689 0.7792 -0.0074 0.267 Uiso 1 1 calc R U . . .
C5CA C -0.15969(12) 0.77941(10) 0.37145(8) 0.2010(12) Uani 1 1 d . . . . .
H5CA H -0.1916 0.7872 0.3854 0.241 Uiso 1 1 calc R U . . .
C6CA C 0.30471(13) 0.43340(8) 0.16835(8) 0.1833(12) Uani 1 1 d . . . . .
H6CA H 0.2851 0.4601 0.1526 0.220 Uiso 1 1 calc R U . . .
H6CB H 0.2775 0.4260 0.1872 0.220 Uiso 1 1 calc R U . . .
C3CA C 0.18695(14) 0.72344(11) 0.45911(6) 0.2151(15) Uani 1 1 d . . . . .
H3CA H 0.1647 0.7516 0.4490 0.258 Uiso 1 1 calc R U . . .
H3CB H 0.2363 0.7274 0.4650 0.258 Uiso 1 1 calc R U . . .
C4CA C -0.16119(12) 0.73775(11) 0.35744(9) 0.2511(13) Uani 1 1 d . . . . .
H4CA H -0.1941 0.7182 0.3613 0.301 Uiso 1 1 calc R U . . .
C7CA C 0.48512(10) 0.87313(9) 0.20000(8) 0.2030(11) Uani 1 1 d . . . . .
H7CA H 0.4886 0.8494 0.1806 0.244 Uiso 1 1 calc R U . . .
H7CB H 0.5142 0.8658 0.2291 0.244 Uiso 1 1 calc R U . . .
C8CA C 0.36133(12) 0.74414(9) 0.04440(6) 0.1798(11) Uani 1 1 d . . . . .
H8CA H 0.3116 0.7399 0.0355 0.216 Uiso 1 1 calc R U . . .
H8CB H 0.3830 0.7169 0.0579 0.216 Uiso 1 1 calc R U . . .
C9CA C 0.29387(13) 0.58800(10) 0.45176(8) 0.2043(13) Uani 1 1 d . . . . .
H9CA H 0.3061 0.5600 0.4413 0.245 Uiso 1 1 calc R U . . .
H9CB H 0.2568 0.6015 0.4287 0.245 Uiso 1 1 calc R U . . .
C1DA C 0.34805(12) 0.82772(8) 0.41069(7) 0.1761(10) Uani 1 1 d . . . . .
H1DA H 0.3395 0.7989 0.4214 0.211 Uiso 1 1 calc R U . . .
H1DB H 0.3096 0.8346 0.3851 0.211 Uiso 1 1 calc R U . . .
C0DA C -0.13754(12) 0.86520(9) 0.21574(11) 0.2775(14) Uani 1 1 d . . . . .
H0DA H -0.1611 0.8433 0.1966 0.333 Uiso 1 1 calc R U . . .
C3DA C 0.11547(15) 0.68642(10) 0.49807(8) 0.2104(13) Uani 1 1 d . . . . .
H3DA H 0.1011 0.6832 0.5225 0.252 Uiso 1 1 calc R U . . .
C2DA C 0.32091(15) 0.58078(10) 0.53333(8) 0.2306(12) Uani 1 1 d . . . . .
H2DA H 0.3087 0.5721 0.5575 0.277 Uiso 1 1 calc R U . . .
C4DA C -0.06086(10) 0.79730(8) 0.34917(8) 0.2338(10) Uani 1 1 d . . . . .
H4DA H -0.0493 0.8221 0.3336 0.281 Uiso 1 1 calc R U . . .
H4DB H -0.0200 0.7906 0.3733 0.281 Uiso 1 1 calc R U . . .
C5DA C 0.39887(13) 0.94757(7) 0.15744(10) 0.2286(13) Uani 1 1 d . . . . .
H5DA H 0.3714 0.9726 0.1483 0.274 Uiso 1 1 calc R U . . .
C41 C 0.38524(15) 0.59291(9) 0.54019(7) 0.2002(13) Uani 1 1 d . . . . .
H41 H 0.4144 0.5963 0.5685 0.240 Uiso 1 1 calc R U . . .
C42 C 0.36736(13) 0.90233(7) 0.16453(9) 0.2151(11) Uani 1 1 d . . . . .
H42A H 0.3233 0.9076 0.1694 0.258 Uiso 1 1 calc R U . . .
H42B H 0.3587 0.8846 0.1384 0.258 Uiso 1 1 calc R U . . .
C44 C -0.11477(12) 0.81205(11) 0.36701(8) 0.2378(13) Uani 1 1 d . . . . .
H44 H -0.1186 0.8414 0.3748 0.285 Uiso 1 1 calc R U . . .
C45 C 0.07629(15) 0.66648(11) 0.46108(8) 0.2638(15) Uani 1 1 d . . . . .
H45A H 0.0280 0.6711 0.4585 0.317 Uiso 1 1 calc R U . . .
H45B H 0.0849 0.6348 0.4639 0.317 Uiso 1 1 calc R U . . .
C46 C 0.26905(14) 0.57960(11) 0.49363(9) 0.2544(14) Uani 1 1 d . . . . .
H46A H 0.2347 0.6018 0.4939 0.305 Uiso 1 1 calc R U . . .
H46B H 0.2466 0.5508 0.4906 0.305 Uiso 1 1 calc R U . . .
C47 C 0.39878(15) 0.42510(9) 0.41109(10) 0.2596(14) Uani 1 1 d . . . . .
H47A H 0.4192 0.4472 0.4331 0.311 Uiso 1 1 calc R U . . .
H47B H 0.4338 0.4149 0.3987 0.311 Uiso 1 1 calc R U . . .
C48 C -0.17466(11) 0.89869(8) 0.23716(11) 0.2345(14) Uani 1 1 d . . . . .
H48 H -0.2162 0.8912 0.2417 0.281 Uiso 1 1 calc R U . . .
C49 C 0.33256(13) 0.91387(8) 0.29155(12) 0.2506(16) Uani 1 1 d . . . . .
C50 C 0.17211(15) 0.70990(12) 0.50275(7) 0.2144(16) Uani 1 1 d . . . . .
H50 H 0.2015 0.7180 0.5299 0.257 Uiso 1 1 calc R U . . .
C8DA C 0.68280(11) 0.80961(10) 0.21797(11) 0.2379(14) Uani 1 1 d . . . . .
C6DA C 0.57571(15) 0.55541(11) 0.42901(8) 0.2136(15) Uani 1 1 d . . . . .
C0EA C 0.62028(15) 0.72670(13) 0.43859(8) 0.3212(15) Uani 1 1 d . . . . .
C7DA C 0.62938(13) 0.77997(13) 0.19389(9) 0.2444(19) Uani 1 1 d . . . . .
H7DA H 0.6511 0.7568 0.1818 0.293 Uiso 1 1 calc R U . . .
H7DB H 0.5993 0.7965 0.1697 0.293 Uiso 1 1 calc R U . . .
C5EA C 0.2975(2) 0.39635(9) 0.13617(10) 0.2568(19) Uani 1 1 d . . . . .
H5EA H 0.2540 0.3856 0.1207 0.308 Uiso 1 1 calc R U . . .
C3EA C -0.10951(18) 0.86827(9) 0.05606(8) 0.2585(17) Uani 1 1 d . . . . .
H3EA H -0.0751 0.8854 0.0777 0.310 Uiso 1 1 calc R U . . .
H3EB H -0.1420 0.8564 0.0696 0.310 Uiso 1 1 calc R U . . .
C9DA C 0.38426(14) 0.75400(12) 0.00352(7) 0.2363(14) Uani 1 1 d . . . . .
H9DA H 0.3579 0.7473 -0.0248 0.284 Uiso 1 1 calc R U . . .
C4EA C -0.19209(12) 0.73229(11) 0.14870(11) 0.2471(15) Uani 1 1 d . . . . .
C2EA C 0.67912(12) 0.74409(13) 0.42185(10) 0.3422(15) Uani 1 1 d . . . . .
C6EA C 0.43073(12) 0.43844(8) 0.17629(8) 0.2245(10) Uani 1 1 d . . . . .
H6EA H 0.4751 0.4405 0.1987 0.269 Uiso 1 1 calc R U . . .
H6EB H 0.4279 0.4626 0.1560 0.269 Uiso 1 1 calc R U . . .
C5FA C -0.16346(16) 0.88983(10) -0.01948(10) 0.2501(16) Uani 1 1 d . . . . .
H5FA H -0.1951 0.9076 -0.0396 0.300 Uiso 1 1 calc R U . . .
C7FA C 0.3105(2) 0.37276(11) 0.41712(16) 0.446(3) Uani 1 1 d . . . . .
H7FA H 0.2969 0.3438 0.4086 0.535 Uiso 1 1 calc R U . . .
C1FA C 0.11890(18) 0.97875(11) 0.04551(9) 0.2506(16) Uani 1 1 d . . . . .
H1FA H 0.1181 0.9979 0.0229 0.301 Uiso 1 1 calc R U . . .
C0FA C 0.51606(12) 0.66083(10) 0.12549(7) 0.2787(12) Uani 1 1 d . . . . .
H0FA H 0.5258 0.6862 0.1449 0.334 Uiso 1 1 calc R U . . .
H0FB H 0.4718 0.6663 0.1037 0.334 Uiso 1 1 calc R U . . .
C8FA C 0.0211(2) 0.45948(9) 0.06582(11) 0.296(2) Uani 1 1 d . . . . .
H8FA H 0.0067 0.4337 0.0498 0.355 Uiso 1 1 calc R U . . .
C8EA C 0.56140(16) 0.52616(10) 0.45909(9) 0.2169(16) Uani 1 1 d . . . . .
H8EA H 0.5365 0.5417 0.4754 0.325 Uiso 1 1 calc R U . . .
H8EB H 0.6040 0.5150 0.4785 0.325 Uiso 1 1 calc R U . . .
H8EC H 0.5339 0.5018 0.4439 0.325 Uiso 1 1 calc R U . . .
C7EA C 0.09733(19) 0.49475(7) 0.12934(9) 0.2369(17) Uani 1 1 d . . . . .
H7EA H 0.0892 0.4846 0.1557 0.284 Uiso 1 1 calc R U . . .
H7EB H 0.1465 0.5001 0.1359 0.284 Uiso 1 1 calc R U . . .
C3FA C 0.09486(19) 0.89133(9) 0.34453(13) 0.307(2) Uani 1 1 d . . . . .
H3FA H 0.0960 0.8970 0.3156 0.460 Uiso 1 1 calc R U . . .
H3FB H 0.1064 0.9180 0.3614 0.460 Uiso 1 1 calc R U . . .
H3FC H 0.0493 0.8818 0.3434 0.460 Uiso 1 1 calc R U . . .
C6FA C 0.36739(9) 0.96091(8) 0.31503(11) 0.2354(17) Uani 1 1 d D . . . .
C4FA C -0.1348(2) 0.85233(13) -0.03491(10) 0.318(2) Uani 1 1 d . . . . .
H4FA H -0.1001 0.8629 -0.0474 0.382 Uiso 1 1 calc R U . . .
H4FB H -0.1712 0.8383 -0.0580 0.382 Uiso 1 1 calc R U . . .
C2FA C -0.08550(14) 0.94644(9) 0.24938(11) 0.3110(14) Uani 1 1 d . . . . .
H2FA H -0.0649 0.9725 0.2626 0.373 Uiso 1 1 calc R U . . .
C7GA C -0.23658(13) 0.75618(13) 0.11900(11) 0.2357(18) Uani 1 1 d . . . . .
C4GA C 0.27712(13) 0.45073(9) 0.38781(10) 0.2876(14) Uani 1 1 d . . . . .
H4GA H 0.2396 0.4551 0.3611 0.345 Uiso 1 1 calc R U . . .
H4GB H 0.2812 0.4774 0.4052 0.345 Uiso 1 1 calc R U . . .
C5GA C 0.18720(15) 0.93987(8) 0.10217(10) 0.2967(13) Uani 1 1 d . . . . .
H5GA H 0.2330 0.9305 0.1122 0.356 Uiso 1 1 calc R U . . .
C0HA C 0.41650(19) 0.88099(11) 0.46850(8) 0.3226(16) Uani 1 1 d . . . . .
H0HA H 0.4184 0.9006 0.4910 0.387 Uiso 1 1 calc R U . . .
C3GA C 0.3689(2) 0.38352(9) 0.43219(9) 0.290(2) Uani 1 1 d . . . . .
H3GA H 0.3976 0.3684 0.4560 0.348 Uiso 1 1 calc R U . . .
C0GA C 0.42653(16) 0.39485(10) 0.15274(10) 0.2717(15) Uani 1 1 d . . . . .
H0GA H 0.4509 0.3978 0.1315 0.326 Uiso 1 1 calc R U . . .
H0GB H 0.4503 0.3724 0.1735 0.326 Uiso 1 1 calc R U . . .
C2GA C 0.01126(15) 0.57225(10) 0.35673(10) 0.2837(15) Uani 1 1 d . . . . .
H2GA H -0.0335 0.5764 0.3351 0.340 Uiso 1 1 calc R U . . .
H2GB H 0.0268 0.6008 0.3701 0.340 Uiso 1 1 calc R U . . .
C9GA C 0.35337(17) 0.86396(11) 0.44654(9) 0.2822(15) Uani 1 1 d . . . . .
H9GA H 0.3140 0.8736 0.4526 0.339 Uiso 1 1 calc R U . . .
C9FA C 0.3543(2) 0.37900(10) 0.13002(10) 0.2783(18) Uani 1 1 d . . . . .
H9FA H 0.3487 0.3557 0.1104 0.334 Uiso 1 1 calc R U . . .
C8GA C -0.1484(2) 0.89929(10) 0.01814(9) 0.3203(19) Uani 1 1 d . . . . .
H8GA H -0.1609 0.9273 0.0252 0.384 Uiso 1 1 calc R U . . .
C6GA C 0.1677(2) 0.98540(9) 0.08123(11) 0.311(2) Uani 1 1 d . . . . .
H6GA H 0.1872 1.0126 0.0922 0.374 Uiso 1 1 calc R U . . .
C1HA C 0.46981(18) 0.83639(13) 0.42642(11) 0.3947(17) Uani 1 1 d . . . . .
H1HA H 0.5097 0.8221 0.4252 0.474 Uiso 1 1 calc R U . . .
C3HA C -0.00469(18) 0.53504(10) 0.08783(10) 0.3158(17) Uani 1 1 d . . . . .
H3HA H -0.0366 0.5563 0.0900 0.379 Uiso 1 1 calc R U . . .
C2HA C 0.12405(17) 0.53764(11) 0.36371(9) 0.2847(15) Uani 1 1 d . . . . .
C8HA C -0.20097(13) 0.71478(12) 0.19075(11) 0.2748(18) Uani 1 1 d . . . . .
H8HA H -0.1698 0.6904 0.2013 0.412 Uiso 1 1 calc R U . . .
H8HB H -0.2477 0.7048 0.1854 0.412 Uiso 1 1 calc R U . . .
H8HC H -0.1910 0.7381 0.2120 0.412 Uiso 1 1 calc R U . . .
C6HA C 0.14082(19) 0.84672(12) 0.40413(8) 0.3065(18) Uani 1 1 d . . . . .
H6HA H 0.0983 0.8316 0.4018 0.460 Uiso 1 1 calc R U . . .
H6HB H 0.1442 0.8729 0.4216 0.460 Uiso 1 1 calc R U . . .
H6HC H 0.1791 0.8274 0.4174 0.460 Uiso 1 1 calc R U . . .
C7HA C 0.4744(2) 0.87250(14) 0.46112(10) 0.427(2) Uani 1 1 d . . . . .
H7HA H 0.5154 0.8870 0.4756 0.512 Uiso 1 1 calc R U . . .
C9HA C -0.10031(19) 0.81553(10) 0.00092(8) 0.2580(18) Uani 1 1 d . . . . .
H9HA H -0.1338 0.7923 0.0001 0.310 Uiso 1 1 calc R U . . .
H9HB H -0.0614 0.8021 -0.0057 0.310 Uiso 1 1 calc R U . . .
C1IA C 0.57371(16) 0.65899(13) 0.10176(8) 0.2803(15) Uani 1 1 d . . . . .
C0IA C 0.63351(18) 0.57326(18) 0.43351(12) 0.339(3) Uani 1 1 d . . . . .
C5IA C 0.6808(2) 0.5499(3) 0.2806(2) 0.544(5) Uani 1 1 d . . . . .
C8IA C 0.2492(2) 0.56641(18) 0.01524(9) 0.403(3) Uani 1 1 d . . . . .
H8IA H 0.2052 0.5719 -0.0068 0.484 Uiso 1 1 calc R U . . .
H8IB H 0.2817 0.5539 0.0020 0.484 Uiso 1 1 calc R U . . .
C3IA C 0.0688(2) 0.94771(13) 0.03660(13) 0.406(2) Uani 1 1 d . . . . .
H3IA H 0.0261 0.9501 0.0153 0.488 Uiso 1 1 calc R U . . .
C4IA C 0.0920(2) 0.90929(10) 0.06568(11) 0.374(2) Uani 1 1 d . . . . .
H4IA H 0.0753 0.8811 0.0563 0.449 Uiso 1 1 calc R U . . .
C2IA C -0.0252(2) 0.49992(12) 0.05347(12) 0.337(3) Uani 1 1 d . . . . .
H2IA H -0.0224 0.5119 0.0263 0.405 Uiso 1 1 calc R U . . .
H2IB H -0.0727 0.4912 0.0492 0.405 Uiso 1 1 calc R U . . .
C6IA C 0.77063(16) 0.61718(11) 0.28063(12) 0.4446(17) Uani 1 1 d . . . . .
H6IA H 0.7944 0.6450 0.2801 0.533 Uiso 1 1 calc R U . . .
H6IB H 0.7792 0.5967 0.2598 0.533 Uiso 1 1 calc R U . . .
C3JA C 0.26014(19) 0.41040(12) 0.41302(13) 0.4086(19) Uani 1 1 d . . . . .
H3JA H 0.2233 0.4097 0.4242 0.490 Uiso 1 1 calc R U . . .
C7JA C 0.0755(2) 0.45815(9) 0.09484(12) 0.305(3) Uani 1 1 d . . . . .
H7JA H 0.1049 0.4342 0.0963 0.367 Uiso 1 1 calc R U . . .
C8JA C 0.0544(2) 0.68765(17) -0.00581(9) 0.306(2) Uani 1 1 d . . . . .
C55 C 0.6849(2) 0.62471(14) 0.27245(14) 0.389(2) Uani 1 1 d . . . . .
H55A H 0.6579 0.6203 0.2423 0.467 Uiso 1 1 calc R U . . .
H55B H 0.6752 0.6539 0.2818 0.467 Uiso 1 1 calc R U . . .
C58 C 0.09346(15) 0.49022(12) 0.38702(7) 0.314(3) Uani 0.5 1 d D . P D .
C63 C 0.61667(15) 0.73478(16) 0.47492(8) 0.319(2) Uani 1 1 d . . . . .
H63 H 0.5804 0.7281 0.4856 0.382 Uiso 1 1 calc R U . . .
C65 C 0.6974(3) 0.7626(2) 0.50343(10) 0.470(4) Uani 1 1 d . . . . .
H65 H 0.7159 0.7719 0.5321 0.564 Uiso 1 1 calc R U . . .
C67 C -0.0105(3) 0.65850(17) 0.02595(12) 0.512(4) Uani 1 1 d . . . . .
C57 C 0.5657(3) 0.5834(2) 0.0979(2) 0.1933(16) Uiso 0.484(3) 1 d . . P B 1
C135 C 0.23759(10) 0.62172(7) 0.07320(6) 0.1477(8) Uani 1 1 d . . . . .
C179 C 0.20759(17) 0.58425(12) 0.07855(9) 0.3243(15) Uani 1 1 d . . . . .
C9 C 0.2262(3) 0.9482(2) 0.26259(19) 0.2177(19) Uiso 0.550(3) 1 d . . P A 1
C6AA C 0.3134(3) 0.99223(11) 0.28312(16) 0.422(3) Uani 1 1 d . . . . .
C168 C 0.6318(4) 0.6167(2) 0.1435(2) 0.242(2) Uiso 0.545(4) 1 d . . P B 1
C7 C -0.0896(2) 0.52095(13) 0.2191(2) 0.422(4) Uani 1 1 d . . . . .
C5HA C 0.27544(11) 0.99045(16) 0.3179(2) 0.404(4) Uiso 0.164(9) 1 d D . P C 1
C0JA C 0.2406(4) 0.53423(16) 0.0569(2) 0.534(5) Uani 1 1 d . . . . .
C20 C -0.10376(14) 0.54095(11) 0.17595(13) 0.3066(16) Uani 1 1 d . . . . .
C9IA C 0.2900(3) 0.56660(11) 0.10008(16) 0.470(3) Uani 1 1 d . . . . .
C1GA C -0.1981(4) 0.5173(3) 0.1457(2) 0.505(3) Uani 1 1 d . U . . .
C97 C 0.71990(11) 0.59707(12) 0.34386(9) 0.2458(16) Uani 1 1 d . . . . .
H97 H 0.7105 0.6113 0.3669 0.295 Uiso 1 1 calc R U . . .
C125 C -0.15099(16) 0.57295(14) 0.22542(11) 0.3594(16) Uani 1 1 d . U . . .
C128 C 0.00458(12) 0.53499(11) 0.39527(9) 0.419(2) Uani 1 1 d D . . . .
C176 C 0.72925(17) 0.76609(16) 0.45837(18) 0.366(3) Uani 1 1 d . . . . .
C4HA C 0.06164(11) 0.51036(10) 0.41826(7) 0.293(4) Uiso 0.556(3) 1 d D . . D 1
C2 C 0.79632(13) 0.59069(15) 0.34105(13) 0.272(2) Uani 1 1 d . . . . .
C1 C -0.1738(3) 0.58757(17) 0.13510(16) 0.313(2) Uiso 1 1 d . . . . .
C15 C 0.6962(2) 0.81628(15) 0.25979(14) 0.2760(19) Uiso 1 1 d . . . . .
C16 C 0.5045(3) 0.57300(19) 0.12841(17) 0.1724(14) Uiso 0.508(3) 1 d . . P B 1
C16A C 0.5506(3) 0.58121(19) 0.15352(17) 0.1724(14) Uiso 0.492(3) 1 d . . P B 2
C3 C 0.5850(4) 0.6221(3) 0.1857(3) 0.242(2) Uiso 0.455(4) 1 d . . P B 2
C5HB C 0.3096(4) 0.9802(3) 0.3320(2) 0.404(4) Uiso 0.836(9) 1 d . . P A 2
C57A C 0.5976(3) 0.6242(2) 0.09882(18) 0.1933(16) Uiso 0.516(3) 1 d . . P B 2
C2BB C 0.2995(3) 0.9091(2) 0.3129(2) 0.0915(5) Uiso 0.226(2) 1 d . . P A 2
C9A C 0.2431(4) 0.9279(3) 0.3152(2) 0.2177(19) Uiso 0.450(3) 1 d . . P A 2
C4HB C 0.1138(5) 0.5095(3) 0.4065(3) 0.293(3) Uiso 0.5 1 d . . P D 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
Ti1 O47 1.7674(9) . ?
Ti1 O8 1.9687(9) . ?
Ti1 O1 1.9701(8) . ?
Ti1 O23 2.0054(8) . ?
Ti1 O51 2.0372(10) . ?
Ti1 O3 2.1228(9) . ?
Ti1 Ti6 3.1115(7) . ?
Ti2 O38 1.8050(9) . ?
Ti2 O28 1.9015(9) . ?
Ti2 O16 1.9467(9) . ?
Ti2 O1 1.9724(9) . ?
Ti2 O24 2.0484(10) . ?
Ti2 O4 2.2212(10) . ?
Ti2 Ti3 2.9912(6) . ?
Ti2 Ti4 3.0289(6) . ?
Ti2 Ti5 3.0424(5) . ?
Ti3 O7 1.8137(9) . ?
Ti3 O5 1.8577(9) . ?
Ti3 O1 1.9907(9) . ?
Ti3 O28 2.0472(10) . ?
Ti3 O13 2.0587(10) . ?
Ti3 O6 2.0972(9) . ?
Ti3 Ti4 3.1463(6) . ?
Ti4 O57 1.7686(10) . ?
Ti4 O4 1.9011(10) . ?
Ti4 O28 1.9130(9) . ?
Ti4 O48 2.0477(10) . ?
Ti4 O36 2.0480(11) . ?
Ti4 O6 2.1034(9) . ?
Ti5 O12 1.7947(8) . ?
Ti5 O4 1.8498(9) . ?
Ti5 O16 1.9340(9) . ?
Ti5 O41 2.0337(11) . ?
Ti5 O33 2.0522(11) . ?
Ti5 O46 2.1218(10) . ?
Ti6 O10 1.7689(9) . ?
Ti6 O8 1.9237(9) . ?
Ti6 O3 1.9312(9) . ?
Ti6 O32 1.9825(10) . ?
Ti6 O54 2.0201(11) . ?
Ti6 O50 2.1389(10) . ?
Ti7 O47 1.8467(9) . ?
Ti7 O7 1.8485(8) . ?
Ti7 O21 1.8708(9) . ?
Ti7 O31 2.0573(11) . ?
Ti7 O15 2.0753(9) . ?
Ti7 O19 2.0837(8) . ?
Ti7 Ti10 3.3998(7) . ?
Ti8 O38 1.7912(9) . ?
Ti8 O10 1.8438(10) . ?
Ti8 O9 1.9617(9) . ?
Ti8 O44 2.0148(10) . ?
Ti8 O56 2.0817(10) . ?
Ti8 O35 2.0903(11) . ?
Ti9 O27 1.7697(8) . ?
Ti9 O3 1.8897(9) . ?
Ti9 O16 1.9452(10) . ?
Ti9 O34 2.0308(11) . ?
Ti9 O11 2.0802(10) . ?
Ti9 O22 2.0898(9) . ?
Ti10 O21 1.7743(9) . ?
Ti10 O2 1.8770(10) . ?
Ti10 O53 1.9352(10) . ?
Ti10 O66 2.0281(11) . ?
Ti10 O43 2.0362(11) . ?
Ti10 O18 2.2518(10) . ?
Ti10 Ti15 2.9606(6) . ?
Ti10 Ti18 3.1867(6) . ?
Ti11 O6 1.7917(8) . ?
Ti11 O19 1.8782(9) . ?
Ti11 O29 1.9147(9) . ?
Ti11 O49 2.0331(10) . ?
Ti11 O14 2.0372(11) . ?
Ti11 O55 2.1375(10) . ?
Ti11 Ti13 2.9369(7) . ?
Ti12 O5 1.7866(8) . ?
Ti12 O9 1.9278(10) . ?
Ti12 O45 1.9684(10) . ?
Ti12 O59 1.9902(11) . ?
Ti12 O62 2.0091(11) . ?
Ti12 O70 2.1547(10) . ?
Ti12 Ti16 2.9660(6) . ?
Ti13 O19 1.8932(9) . ?
Ti13 O23 1.8991(9) . ?
Ti13 O25 1.9255(9) . ?
Ti13 O42 1.9991(10) . ?
Ti13 O29 2.0145(10) . ?
Ti13 O39 2.0722(10) . ?
Ti13 Ti17 2.9648(7) . ?
Ti13 Ti14 3.0123(6) . ?
Ti14 O37 1.7631(11) . ?
Ti14 O27 1.8769(10) . ?
Ti14 O23 1.9973(8) . ?
Ti14 O60 2.0344(10) . ?
Ti14 O25 2.0503(11) . ?
Ti14 O12 2.1304(10) . ?
Ti14 Ti17 3.1484(7) . ?
Ti15 O2 1.8539(9) . ?
Ti15 O17 1.8557(10) . ?
Ti15 O18 1.8857(11) . ?
Ti15 O58 2.0595(11) . ?
Ti15 O40 2.0601(12) . ?
Ti15 O26 2.1029(11) . ?
Ti15 Ti16 3.3605(7) . ?
Ti16 O17 1.7582(9) . ?
Ti16 O9 1.9412(10) . ?
Ti16 O45 1.9534(11) . ?
Ti16 O52 2.0162(13) . ?
Ti16 O68 2.0214(11) . ?
Ti16 O73 2.0697(11) . ?
Ti17 O63 1.7668(11) . ?
Ti17 O29 1.9305(9) . ?
Ti17 O25 1.9308(11) . ?
Ti17 O20 2.0447(11) . ?
Ti17 O65 2.0615(12) . ?
Ti17 O12 2.0798(10) . ?
Ti18 O30 1.7624(10) . ?
Ti18 O18 1.8898(11) . ?
Ti18 O45 1.9516(11) . ?
Ti18 O69 2.0447(13) . ?
Ti18 O67 2.0722(12) . ?
Ti18 O53 2.0905(9) . ?
O11 C81 1.2596(19) . ?
O13 C25 1.2670(19) . ?
O14 C61 1.2792(18) . ?
O15 C77 1.2466(17) . ?
O20 C82 1.2546(17) . ?
O22 C22 1.2411(15) . ?
O24 C64 1.2834(16) . ?
O26 C27 1.2423(18) . ?
O30 C6DA 1.375(3) . ?
O31 C72 1.281(2) . ?
O32 C74 1.2599(19) . ?
O33 C81 1.250(2) . ?
O34 C75 1.2698(18) . ?
O35 C0AA 1.267(2) . ?
O36 C61 1.2268(17) . ?
O37 C1CA 1.412(3) . ?
O39 C6 1.263(2) . ?
O40 C74 1.2439(19) . ?
O41 C82 1.2706(19) . ?
O42 C77 1.2860(16) . ?
O43 C30 1.260(2) . ?
O44 C22 1.2733(16) . ?
O46 C64 1.2515(16) . ?
O48 C25 1.2593(18) . ?
O49 C72 1.2559(17) . ?
O50 C91 1.2605(17) . ?
O51 C91 1.2641(19) . ?
O52 C0AA 1.268(2) . ?
O54 C75 1.2645(15) . ?
O55 C6 1.2615(19) . ?
O56 C76 1.243(2) . ?
O57 C6BA 1.396(2) . ?
O58 C30 1.2682(19) . ?
O59 C76 1.2692(18) . ?
O60 C78 1.253(2) . ?
C61 C33 1.543(2) . ?
O62 C80 1.2502(19) . ?
O63 C4EA 1.393(3) . ?
C64 C2BA 1.510(2) . ?
O65 C78 1.286(2) . ?
O66 C28 1.2542(18) . ?
O67 C28 1.2680(17) . ?
O68 C27 1.277(2) . ?
O69 C80 1.259(2) . ?
O70 C9AA 1.256(2) . ?
C72 C3AA 1.485(3) . ?
O73 C9AA 1.252(3) . ?
C74 C5AA 1.515(3) . ?
C75 C19 1.517(2) . ?
C76 C32 1.498(3) . ?
C77 C40 1.513(2) . ?
C78 C8AA 1.542(3) . ?
C80 C2AA 1.542(3) . ?
C81 C35 1.520(2) . ?
C82 C24 1.515(2) . ?
C91 C135 1.512(2) . ?
C6 C1AA 1.535(2) . ?
C0AA C38 1.518(3) . ?
C19 C8CA 1.511(3) . ?
C19 C36 1.523(3) . ?
C22 C39 1.518(2) . ?
C23 C2CA 1.454(3) . ?
C23 C3CA 1.502(3) . ?
C23 C25 1.518(2) . ?
C24 C0DA 1.366(3) . ?
C24 C7AA 1.430(3) . ?
C27 C37 1.536(3) . ?
C28 C29 1.547(3) . ?
C33 C4DA 1.440(3) . ?
C33 C7BA 1.490(3) . ?
C38 C4AA 1.490(3) . ?
C38 C3BA 1.545(3) . ?
C40 C3HA 1.361(4) . ?
C40 C7EA 1.433(3) . ?
C1AA C1 1.467(5) . ?
C1AA C125 1.645(5) . ?
C1AA C20 1.767(4) . ?
C29 C47 1.438(3) . ?
C29 C4GA 1.450(4) . ?
C30 C0BA 1.502(2) . ?
C32 C1HA 1.275(4) . ?
C32 C1DA 1.447(3) . ?
C35 C5GA 1.309(4) . ?
C35 C4IA 1.335(4) . ?
C36 C4BA 1.577(3) . ?
C39 C42 1.384(3) . ?
C39 C7CA 1.538(3) . ?
C2AA C9CA 1.466(3) . ?
C2AA C1BA 1.521(3) . ?
C4AA C15 1.464(6) . ?
C3AA C2GA 1.419(4) . ?
C3AA C2HA 1.443(3) . ?
C7AA C2FA 1.486(4) . ?
C8AA C3EA 1.365(4) . ?
C8AA C9HA 1.392(3) . ?
C5AA C0FA 1.392(4) . ?
C5AA C16A 1.511(6) . ?
C5AA C3 1.626(7) . ?
C5AA C16 1.657(6) . ?
C9AA C0EA 1.556(3) . ?
C0BA C6EA 1.442(4) . ?
C0BA C6CA 1.482(3) . ?
C1BA C41 1.459(4) . ?
C34 C48 1.280(3) . ?
C34 C2FA 1.282(4) . ?
C37 C5IA 1.339(8) . ?
C37 C97 1.399(3) . ?
C37 C55 1.894(5) . ?
C2BA C9 1.224(6) . ?
C2BA C49 1.455(3) . ?
C3BA C7DA 1.470(4) . ?
C5BA C135 1.424(4) . ?
C5BA C8IA 1.896(5) . ?
C4BA C0CA 1.289(3) . ?
C9BA C8BA 1.309(3) . ?
C9BA C5DA 1.315(4) . ?
C7BA C4CA 1.526(4) . ?
C6BA C3FA 1.377(4) . ?
C6BA C6HA 1.378(4) . ?
C8BA C7CA 1.557(4) . ?
C2CA C45 1.561(4) . ?
C1CA C67 1.163(7) . ?
C1CA C8JA 1.356(6) . ?
C0CA C9DA 1.421(4) . ?
C5CA C4CA 1.331(4) . ?
C5CA C44 1.380(4) . ?
C6CA C5EA 1.503(4) . ?
C3CA C50 1.590(4) . ?
C8CA C9DA 1.565(4) . ?
C9CA C46 1.609(4) . ?
C1DA C9GA 1.574(4) . ?
C0DA C48 1.548(4) . ?
C3DA C50 1.320(4) . ?
C3DA C45 1.357(4) . ?
C2DA C41 1.310(4) . ?
C2DA C46 1.389(3) . ?
C4DA C44 1.460(4) . ?
C5DA C42 1.553(3) . ?
C47 C3GA 1.633(5) . ?
C49 C2BB 1.117(9) . ?
C49 C6FA 1.659(4) . ?
C8DA C15 1.313(6) . ?
C8DA C7DA 1.436(4) . ?
C6DA C0IA 1.260(5) . ?
C6DA C8EA 1.411(4) . ?
C0EA C63 1.228(4) . ?
C0EA C2EA 1.552(5) . ?
C5EA C9FA 1.339(6) . ?
C3EA C8GA 1.551(4) . ?
C4EA C7GA 1.312(4) . ?
C4EA C8HA 1.525(5) . ?
C2EA C176 1.460(5) . ?
C6EA C0GA 1.508(4) . ?
C5FA C8GA 1.197(4) . ?
C5FA C4FA 1.430(5) . ?
C7FA C3GA 1.180(6) . ?
C7FA C3JA 1.506(5) . ?
C1FA C6GA 1.286(4) . ?
C1FA C3IA 1.346(5) . ?
C0FA C1IA 1.592(4) . ?
C8FA C7JA 1.210(5) . ?
C8FA C2IA 1.516(5) . ?
C7EA C7JA 1.534(4) . ?
C6FA C5HB 1.559(9) . ?
C6FA C6AA 1.569(5) . ?
C4FA C9HA 1.602(4) . ?
C4GA C3JA 1.561(5) . ?
C5GA C6GA 1.527(4) . ?
C0HA C7HA 1.299(6) . ?
C0HA C9GA 1.361(5) . ?
C0GA C9FA 1.503(5) . ?
C2GA C128 1.716(4) . ?
C1HA C7HA 1.547(5) . ?
C3HA C2IA 1.498(5) . ?
C2HA C4HB 1.694(10) . ?
C2HA C58 1.814(5) . ?
C1IA C57A 1.172(7) . ?
C1IA C168 1.963(7) . ?
C8IA C0JA 1.714(8) . ?
C3IA C4IA 1.474(5) . ?
C6IA C55 1.698(5) . ?
C6IA C2 2.028(6) . ?
C58 C4HB 0.863(9) . ?
C58 C4HA 1.490(4) . ?
C63 C65 1.820(6) . ?
C65 C176 1.776(8) . ?
C57 C16 1.842(10) . ?
C57 C168 1.941(9) . ?
C135 C179 1.320(4) . ?
C135 C9IA 2.018(4) . ?
C179 C9IA 1.689(6) . ?
C179 C0JA 1.873(7) . ?
C6AA C5HA 1.554(9) . ?
C6AA C5HB 1.653(10) . ?
C7 C20 1.468(8) . ?
C0JA C9IA 1.746(7) . ?
C20 C1GA 1.996(8) . ?
C97 C2 1.598(4) . ?
C128 C4HA 1.384(3) . ?
C16A C3 1.626(10) . ?
C5HB C9A 2.037(11) . ?
C2BB C9A 1.301(11) . ?

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
O47 Ti1 O8 89.12(4) . . ?
O47 Ti1 O1 96.31(4) . . ?
O8 Ti1 O1 97.86(3) . . ?
O47 Ti1 O23 95.19(3) . . ?
O8 Ti1 O23 168.55(4) . . ?
O1 Ti1 O23 92.21(3) . . ?
O47 Ti1 O51 90.39(4) . . ?
O8 Ti1 O51 86.90(4) . . ?
O1 Ti1 O51 171.81(3) . . ?
O23 Ti1 O51 82.48(4) . . ?
O47 Ti1 O3 161.30(4) . . ?
O8 Ti1 O3 72.84(3) . . ?
O1 Ti1 O3 91.14(3) . . ?
O23 Ti1 O3 101.65(3) . . ?
O51 Ti1 O3 83.88(4) . . ?
O47 Ti1 Ti6 123.67(3) . . ?
O8 Ti1 Ti6 36.43(3) . . ?
O1 Ti1 Ti6 102.90(2) . . ?
O23 Ti1 Ti6 135.50(3) . . ?
O51 Ti1 Ti6 77.02(3) . . ?
O3 Ti1 Ti6 37.66(2) . . ?
O38 Ti2 O28 101.89(4) . . ?
O38 Ti2 O16 107.31(4) . . ?
O28 Ti2 O16 150.76(4) . . ?
O38 Ti2 O1 92.87(3) . . ?
O28 Ti2 O1 83.21(3) . . ?
O16 Ti2 O1 96.73(3) . . ?
O38 Ti2 O24 88.47(4) . . ?
O28 Ti2 O24 91.67(4) . . ?
O16 Ti2 O24 87.57(4) . . ?
O1 Ti2 O24 174.88(4) . . ?
O38 Ti2 O4 172.07(3) . . ?
O28 Ti2 O4 76.21(3) . . ?
O16 Ti2 O4 74.64(3) . . ?
O1 Ti2 O4 94.52(3) . . ?
O24 Ti2 O4 83.91(3) . . ?
O38 Ti2 Ti3 94.18(3) . . ?
O28 Ti2 Ti3 42.61(2) . . ?
O16 Ti2 Ti3 134.40(2) . . ?
O1 Ti2 Ti3 41.22(3) . . ?
O24 Ti2 Ti3 133.76(3) . . ?
O4 Ti2 Ti3 89.52(2) . . ?
O38 Ti2 Ti4 138.41(3) . . ?
O28 Ti2 Ti4 37.57(2) . . ?
O16 Ti2 Ti4 113.39(3) . . ?
O1 Ti2 Ti4 90.63(3) . . ?
O24 Ti2 Ti4 85.09(3) . . ?
O4 Ti2 Ti4 38.75(2) . . ?
Ti3 Ti2 Ti4 63.015(11) . . ?
O38 Ti2 Ti5 142.89(3) . . ?
O28 Ti2 Ti5 113.10(3) . . ?
O16 Ti2 Ti5 38.22(3) . . ?
O1 Ti2 Ti5 102.84(2) . . ?
O24 Ti2 Ti5 78.85(3) . . ?
O4 Ti2 Ti5 37.18(2) . . ?
Ti3 Ti2 Ti5 119.738(14) . . ?
Ti4 Ti2 Ti5 75.542(18) . . ?
O7 Ti3 O5 96.66(4) . . ?
O7 Ti3 O1 98.31(4) . . ?
O5 Ti3 O1 97.25(4) . . ?
O7 Ti3 O28 169.80(3) . . ?
O5 Ti3 O28 93.47(3) . . ?
O1 Ti3 O28 79.15(3) . . ?
O7 Ti3 O13 94.28(4) . . ?
O5 Ti3 O13 90.86(4) . . ?
O1 Ti3 O13 164.11(4) . . ?
O28 Ti3 O13 86.77(4) . . ?
O7 Ti3 O6 93.23(3) . . ?
O5 Ti3 O6 167.76(4) . . ?
O1 Ti3 O6 88.41(3) . . ?
O28 Ti3 O6 76.89(3) . . ?
O13 Ti3 O6 81.21(3) . . ?
O7 Ti3 Ti2 139.04(3) . . ?
O5 Ti3 Ti2 91.67(3) . . ?
O1 Ti3 Ti2 40.76(2) . . ?
O28 Ti3 Ti2 38.96(3) . . ?
O13 Ti3 Ti2 125.72(3) . . ?
O6 Ti3 Ti2 85.53(2) . . ?
O7 Ti3 Ti4 134.56(3) . . ?
O5 Ti3 Ti4 127.60(3) . . ?
O1 Ti3 Ti4 86.95(2) . . ?
O28 Ti3 Ti4 35.93(3) . . ?
O13 Ti3 Ti4 77.29(3) . . ?
O6 Ti3 Ti4 41.57(2) . . ?
Ti2 Ti3 Ti4 59.078(15) . . ?
O57 Ti4 O4 100.74(4) . . ?
O57 Ti4 O28 102.93(4) . . ?
O4 Ti4 O28 84.18(4) . . ?
O57 Ti4 O48 89.78(4) . . ?
O4 Ti4 O48 168.34(4) . . ?
O28 Ti4 O48 88.59(4) . . ?
O57 Ti4 O36 90.48(4) . . ?
O4 Ti4 O36 98.61(4) . . ?
O28 Ti4 O36 165.60(4) . . ?
O48 Ti4 O36 86.22(4) . . ?
O57 Ti4 O6 169.82(4) . . ?
O4 Ti4 O6 89.28(4) . . ?
O28 Ti4 O6 79.67(3) . . ?
O48 Ti4 O6 80.41(4) . . ?
O36 Ti4 O6 86.22(3) . . ?
O57 Ti4 Ti2 103.64(4) . . ?
O4 Ti4 Ti2 47.00(3) . . ?
O28 Ti4 Ti2 37.30(3) . . ?
O48 Ti4 Ti2 125.72(3) . . ?
O36 Ti4 Ti2 144.32(3) . . ?
O6 Ti4 Ti2 84.46(3) . . ?
O57 Ti4 Ti3 138.86(3) . . ?
O4 Ti4 Ti3 91.22(3) . . ?
O28 Ti4 Ti3 38.90(2) . . ?
O48 Ti4 Ti3 77.45(3) . . ?
O36 Ti4 Ti3 126.71(3) . . ?
O6 Ti4 Ti3 41.42(2) . . ?
Ti2 Ti4 Ti3 57.908(11) . . ?
O12 Ti5 O4 100.80(4) . . ?
O12 Ti5 O16 99.59(4) . . ?
O4 Ti5 O16 84.15(4) . . ?
O12 Ti5 O41 93.75(4) . . ?
O4 Ti5 O41 93.36(4) . . ?
O16 Ti5 O41 166.66(4) . . ?
O12 Ti5 O33 91.34(4) . . ?
O4 Ti5 O33 167.70(4) . . ?
O16 Ti5 O33 91.90(4) . . ?
O41 Ti5 O33 87.80(4) . . ?
O12 Ti5 O46 169.83(4) . . ?
O4 Ti5 O46 88.35(4) . . ?
O16 Ti5 O46 85.66(4) . . ?
O41 Ti5 O46 81.16(4) . . ?
O33 Ti5 O46 79.72(4) . . ?
O12 Ti5 Ti2 110.46(3) . . ?
O4 Ti5 Ti2 46.52(3) . . ?
O16 Ti5 Ti2 38.52(3) . . ?
O41 Ti5 Ti2 135.20(3) . . ?
O33 Ti5 Ti2 126.92(3) . . ?
O46 Ti5 Ti2 79.07(3) . . ?
O10 Ti6 O8 101.59(4) . . ?
O10 Ti6 O3 100.42(4) . . ?
O8 Ti6 O3 78.24(4) . . ?
O10 Ti6 O32 93.67(4) . . ?
O8 Ti6 O32 96.04(4) . . ?
O3 Ti6 O32 165.58(4) . . ?
O10 Ti6 O54 91.71(4) . . ?
O8 Ti6 O54 164.06(3) . . ?
O3 Ti6 O54 90.84(4) . . ?
O32 Ti6 O54 91.79(4) . . ?
O10 Ti6 O50 169.00(4) . . ?
O8 Ti6 O50 87.41(4) . . ?
O3 Ti6 O50 87.51(4) . . ?
O32 Ti6 O50 78.95(4) . . ?
O54 Ti6 O50 80.47(4) . . ?
O10 Ti6 Ti1 112.28(3) . . ?
O8 Ti6 Ti1 37.43(2) . . ?
O3 Ti6 Ti1 42.19(3) . . ?
O32 Ti6 Ti1 128.59(3) . . ?
O54 Ti6 Ti1 128.74(3) . . ?
O50 Ti6 Ti1 78.72(3) . . ?
O47 Ti7 O7 93.49(4) . . ?
O47 Ti7 O21 95.84(4) . . ?
O7 Ti7 O21 98.59(4) . . ?
O47 Ti7 O31 167.76(3) . . ?
O7 Ti7 O31 88.92(4) . . ?
O21 Ti7 O31 95.66(4) . . ?
O47 Ti7 O15 89.13(4) . . ?
O7 Ti7 O15 170.50(4) . . ?
O21 Ti7 O15 90.22(4) . . ?
O31 Ti7 O15 86.65(4) . . ?
O47 Ti7 O19 85.13(4) . . ?
O7 Ti7 O19 88.23(3) . . ?
O21 Ti7 O19 173.03(3) . . ?
O31 Ti7 O19 82.95(4) . . ?
O15 Ti7 O19 82.89(3) . . ?
O47 Ti7 Ti10 83.00(3) . . ?
O7 Ti7 Ti10 83.41(3) . . ?
O21 Ti7 Ti10 20.57(3) . . ?
O31 Ti7 Ti10 109.21(3) . . ?
O15 Ti7 Ti10 105.99(3) . . ?
O19 Ti7 Ti10 165.01(2) . . ?
O38 Ti8 O10 96.68(4) . . ?
O38 Ti8 O9 97.63(4) . . ?
O10 Ti8 O9 93.02(4) . . ?
O38 Ti8 O44 93.77(4) . . ?
O10 Ti8 O44 92.52(4) . . ?
O9 Ti8 O44 166.65(3) . . ?
O38 Ti8 O56 88.89(4) . . ?
O10 Ti8 O56 174.43(4) . . ?
O9 Ti8 O56 86.14(4) . . ?
O44 Ti8 O56 87.16(4) . . ?
O38 Ti8 O35 172.52(4) . . ?
O10 Ti8 O35 89.80(4) . . ?
O9 Ti8 O35 85.72(4) . . ?
O44 Ti8 O35 82.17(4) . . ?
O56 Ti8 O35 84.65(4) . . ?
O27 Ti9 O3 97.28(4) . . ?
O27 Ti9 O16 93.01(4) . . ?
O3 Ti9 O16 89.78(4) . . ?
O27 Ti9 O34 96.04(4) . . ?
O3 Ti9 O34 91.97(4) . . ?
O16 Ti9 O34 170.48(4) . . ?
O27 Ti9 O11 89.47(4) . . ?
O3 Ti9 O11 173.22(3) . . ?
O16 Ti9 O11 89.30(4) . . ?
O34 Ti9 O11 87.87(4) . . ?
O27 Ti9 O22 171.42(4) . . ?
O3 Ti9 O22 91.26(4) . . ?
O16 Ti9 O22 87.76(4) . . ?
O34 Ti9 O22 82.85(4) . . ?
O11 Ti9 O22 81.99(4) . . ?
O21 Ti10 O2 102.26(4) . . ?
O21 Ti10 O53 95.53(4) . . ?
O2 Ti10 O53 102.39(4) . . ?
O21 Ti10 O66 98.20(4) . . ?
O2 Ti10 O66 156.30(4) . . ?
O53 Ti10 O66 87.28(5) . . ?
O21 Ti10 O43 102.46(4) . . ?
O2 Ti10 O43 85.56(5) . . ?
O53 Ti10 O43 158.37(4) . . ?
O66 Ti10 O43 78.41(5) . . ?
O21 Ti10 O18 167.13(4) . . ?
O2 Ti10 O18 75.21(4) . . ?
O53 Ti10 O18 73.04(4) . . ?
O66 Ti10 O18 87.33(4) . . ?
O43 Ti10 O18 90.00(4) . . ?
O21 Ti10 Ti15 139.47(3) . . ?
O2 Ti10 Ti15 37.21(2) . . ?
O53 Ti10 Ti15 95.29(3) . . ?
O66 Ti10 Ti15 121.24(3) . . ?
O43 Ti10 Ti15 78.81(3) . . ?
O18 Ti10 Ti15 39.56(3) . . ?
O21 Ti10 Ti18 134.32(3) . . ?
O2 Ti10 Ti18 96.46(3) . . ?
O53 Ti10 Ti18 39.41(3) . . ?
O66 Ti10 Ti18 77.22(3) . . ?
O43 Ti10 Ti18 120.38(3) . . ?
O18 Ti10 Ti18 35.70(3) . . ?
Ti15 Ti10 Ti18 69.434(17) . . ?
O21 Ti10 Ti7 21.74(3) . . ?
O2 Ti10 Ti7 88.99(3) . . ?
O53 Ti10 Ti7 81.64(3) . . ?
O66 Ti10 Ti7 114.01(3) . . ?
O43 Ti10 Ti7 118.96(3) . . ?
O18 Ti10 Ti7 146.10(3) . . ?
Ti15 Ti10 Ti7 124.464(16) . . ?
Ti18 Ti10 Ti7 120.655(15) . . ?
O6 Ti11 O19 99.72(4) . . ?
O6 Ti11 O29 100.20(4) . . ?
O19 Ti11 O29 81.27(4) . . ?
O6 Ti11 O49 93.87(4) . . ?
O19 Ti11 O49 90.59(4) . . ?
O29 Ti11 O49 164.74(4) . . ?
O6 Ti11 O14 92.90(4) . . ?
O19 Ti11 O14 167.24(3) . . ?
O29 Ti11 O14 94.76(4) . . ?
O49 Ti11 O14 90.39(4) . . ?
O6 Ti11 O55 171.40(4) . . ?
O19 Ti11 O55 86.79(4) . . ?
O29 Ti11 O55 86.27(4) . . ?
O49 Ti11 O55 80.37(4) . . ?
O14 Ti11 O55 80.84(4) . . ?
O6 Ti11 Ti13 109.07(3) . . ?
O19 Ti11 Ti13 39.04(2) . . ?
O29 Ti11 Ti13 42.94(3) . . ?
O49 Ti11 Ti13 126.19(3) . . ?
O14 Ti11 Ti13 134.01(3) . . ?
O55 Ti11 Ti13 79.53(3) . . ?
O5 Ti12 O9 101.07(4) . . ?
O5 Ti12 O45 102.96(4) . . ?
O9 Ti12 O45 79.68(4) . . ?
O5 Ti12 O59 93.71(4) . . ?
O9 Ti12 O59 89.29(4) . . ?
O45 Ti12 O59 161.46(4) . . ?
O5 Ti12 O62 90.87(4) . . ?
O9 Ti12 O62 166.52(4) . . ?
O45 Ti12 O62 91.65(4) . . ?
O59 Ti12 O62 96.22(4) . . ?
O5 Ti12 O70 168.54(5) . . ?
O9 Ti12 O70 87.76(4) . . ?
O45 Ti12 O70 85.69(4) . . ?
O59 Ti12 O70 78.97(4) . . ?
O62 Ti12 O70 81.26(5) . . ?
O5 Ti12 Ti16 113.03(3) . . ?
O9 Ti12 Ti16 40.12(3) . . ?
O45 Ti12 Ti16 40.67(3) . . ?
O59 Ti12 Ti16 124.59(3) . . ?
O62 Ti12 Ti16 128.85(3) . . ?
O70 Ti12 Ti16 78.44(4) . . ?
O19 Ti13 O23 101.02(3) . . ?
O19 Ti13 O25 158.37(4) . . ?
O23 Ti13 O25 82.73(4) . . ?
O19 Ti13 O42 92.66(4) . . ?
O23 Ti13 O42 93.12(4) . . ?
O25 Ti13 O42 108.49(4) . . ?
O19 Ti13 O29 78.35(4) . . ?
O23 Ti13 O29 99.83(4) . . ?
O25 Ti13 O29 80.03(4) . . ?
O42 Ti13 O29 165.40(4) . . ?
O19 Ti13 O39 88.88(4) . . ?
O23 Ti13 O39 168.82(4) . . ?
O25 Ti13 O39 89.97(4) . . ?
O42 Ti13 O39 81.13(4) . . ?
O29 Ti13 O39 87.15(4) . . ?
O19 Ti13 Ti11 38.67(3) . . ?
O23 Ti13 Ti11 109.14(3) . . ?
O25 Ti13 Ti11 119.88(3) . . ?
O42 Ti13 Ti11 128.34(3) . . ?
O29 Ti13 Ti11 40.35(2) . . ?
O39 Ti13 Ti11 81.84(3) . . ?
O19 Ti13 Ti17 118.56(3) . . ?
O23 Ti13 Ti17 92.24(3) . . ?
O25 Ti13 Ti17 39.82(3) . . ?
O42 Ti13 Ti17 146.59(3) . . ?
O29 Ti13 Ti17 40.22(2) . . ?
O39 Ti13 Ti17 87.48(3) . . ?
Ti11 Ti13 Ti17 80.214(11) . . ?
O19 Ti13 Ti14 139.00(3) . . ?
O23 Ti13 Ti14 40.57(2) . . ?
O25 Ti13 Ti14 42.32(3) . . ?
O42 Ti13 Ti14 101.42(4) . . ?
O29 Ti13 Ti14 92.83(3) . . ?
O39 Ti13 Ti14 131.04(3) . . ?
Ti11 Ti13 Ti14 126.006(14) . . ?
Ti17 Ti13 Ti14 63.565(16) . . ?
O37 Ti14 O27 100.38(5) . . ?
O37 Ti14 O23 101.95(4) . . ?
O27 Ti14 O23 94.73(4) . . ?
O37 Ti14 O60 88.69(5) . . ?
O27 Ti14 O60 97.31(4) . . ?
O23 Ti14 O60 162.24(5) . . ?
O37 Ti14 O25 92.31(5) . . ?
O27 Ti14 O25 166.22(4) . . ?
O23 Ti14 O25 77.27(4) . . ?
O60 Ti14 O25 88.24(4) . . ?
O37 Ti14 O12 165.10(4) . . ?
O27 Ti14 O12 91.85(4) . . ?
O23 Ti14 O12 85.33(4) . . ?
O60 Ti14 O12 81.29(4) . . ?
O25 Ti14 O12 76.48(4) . . ?
O37 Ti14 Ti13 96.67(4) . . ?
O27 Ti14 Ti13 132.54(3) . . ?
O23 Ti14 Ti13 38.20(3) . . ?
O60 Ti14 Ti13 127.18(4) . . ?
O25 Ti14 Ti13 39.22(2) . . ?
O12 Ti14 Ti13 80.94(3) . . ?
O37 Ti14 Ti17 125.91(4) . . ?
O27 Ti14 Ti17 132.79(3) . . ?
O23 Ti14 Ti17 85.15(3) . . ?
O60 Ti14 Ti17 77.09(4) . . ?
O25 Ti14 Ti17 36.43(3) . . ?
O12 Ti14 Ti17 40.99(2) . . ?
Ti13 Ti14 Ti17 57.483(12) . . ?
O2 Ti15 O17 96.42(4) . . ?
O2 Ti15 O18 85.43(4) . . ?
O17 Ti15 O18 99.33(4) . . ?
O2 Ti15 O58 89.85(4) . . ?
O17 Ti15 O58 167.93(5) . . ?
O18 Ti15 O58 91.42(4) . . ?
O2 Ti15 O40 96.23(4) . . ?
O17 Ti15 O40 87.03(4) . . ?
O18 Ti15 O40 173.23(4) . . ?
O58 Ti15 O40 82.03(5) . . ?
O2 Ti15 O26 174.95(4) . . ?
O17 Ti15 O26 86.97(4) . . ?
O18 Ti15 O26 90.34(4) . . ?
O58 Ti15 O26 87.49(4) . . ?
O40 Ti15 O26 87.66(5) . . ?
O2 Ti15 Ti10 37.76(3) . . ?
O17 Ti15 Ti10 110.23(3) . . ?
O18 Ti15 Ti10 49.51(3) . . ?
O58 Ti15 Ti10 80.95(3) . . ?
O40 Ti15 Ti10 130.33(3) . . ?
O26 Ti15 Ti10 137.40(4) . . ?
O2 Ti15 Ti16 107.18(3) . . ?
O17 Ti15 Ti16 20.98(2) . . ?
O18 Ti15 Ti16 82.28(3) . . ?
O58 Ti15 Ti16 161.20(3) . . ?
O40 Ti15 Ti16 103.41(3) . . ?
O26 Ti15 Ti16 74.90(3) . . ?
Ti10 Ti15 Ti16 107.486(14) . . ?
O17 Ti16 O9 101.76(4) . . ?
O17 Ti16 O45 93.81(4) . . ?
O9 Ti16 O45 79.73(4) . . ?
O17 Ti16 O52 95.59(5) . . ?
O9 Ti16 O52 90.87(5) . . ?
O45 Ti16 O52 167.89(5) . . ?
O17 Ti16 O68 88.73(4) . . ?
O9 Ti16 O68 169.49(4) . . ?
O45 Ti16 O68 99.23(5) . . ?
O52 Ti16 O68 88.62(5) . . ?
O17 Ti16 O73 168.75(5) . . ?
O9 Ti16 O73 89.48(4) . . ?
O45 Ti16 O73 88.66(5) . . ?
O52 Ti16 O73 83.59(5) . . ?
O68 Ti16 O73 80.04(5) . . ?
O17 Ti16 Ti12 107.48(4) . . ?
O9 Ti16 Ti12 39.78(3) . . ?
O45 Ti16 Ti12 41.05(3) . . ?
O52 Ti16 Ti12 128.03(4) . . ?
O68 Ti16 Ti12 136.29(4) . . ?
O73 Ti16 Ti12 81.48(4) . . ?
O17 Ti16 Ti15 22.20(3) . . ?
O9 Ti16 Ti15 117.83(3) . . ?
O45 Ti16 Ti15 82.19(3) . . ?
O52 Ti16 Ti15 109.14(4) . . ?
O68 Ti16 Ti15 72.13(3) . . ?
O73 Ti16 Ti15 148.76(3) . . ?
Ti12 Ti16 Ti15 109.152(15) . . ?
O63 Ti17 O29 99.40(5) . . ?
O63 Ti17 O25 101.68(5) . . ?
O29 Ti17 O25 82.04(4) . . ?
O63 Ti17 O20 89.76(5) . . ?
O29 Ti17 O20 97.27(4) . . ?
O25 Ti17 O20 168.51(4) . . ?
O63 Ti17 O65 90.75(5) . . ?
O29 Ti17 O65 167.94(5) . . ?
O25 Ti17 O65 89.58(5) . . ?
O20 Ti17 O65 89.21(5) . . ?
O63 Ti17 O12 172.35(4) . . ?
O29 Ti17 O12 88.17(4) . . ?
O25 Ti17 O12 80.30(4) . . ?
O20 Ti17 O12 88.22(4) . . ?
O65 Ti17 O12 81.85(4) . . ?
O63 Ti17 Ti13 103.39(4) . . ?
O29 Ti17 Ti13 42.36(3) . . ?
O25 Ti17 Ti13 39.69(3) . . ?
O20 Ti17 Ti13 138.64(3) . . ?
O65 Ti17 Ti13 128.85(4) . . ?
O12 Ti17 Ti13 82.90(3) . . ?
O63 Ti17 Ti14 137.92(4) . . ?
O29 Ti17 Ti14 90.44(3) . . ?
O25 Ti17 Ti14 39.09(3) . . ?
O20 Ti17 Ti14 129.67(3) . . ?
O65 Ti17 Ti14 77.62(4) . . ?
O12 Ti17 Ti14 42.22(3) . . ?
Ti13 Ti17 Ti14 58.952(11) . . ?
O30 Ti18 O18 102.70(5) . . ?
O30 Ti18 O45 96.08(4) . . ?
O18 Ti18 O45 100.05(4) . . ?
O30 Ti18 O69 93.44(5) . . ?
O18 Ti18 O69 161.16(4) . . ?
O45 Ti18 O69 87.66(4) . . ?
O30 Ti18 O67 89.28(5) . . ?
O18 Ti18 O67 90.21(4) . . ?
O45 Ti18 O67 167.04(5) . . ?
O69 Ti18 O67 80.23(5) . . ?
O30 Ti18 O53 174.05(5) . . ?
O18 Ti18 O53 77.81(4) . . ?
O45 Ti18 O53 89.63(3) . . ?
O69 Ti18 O53 85.14(4) . . ?
O67 Ti18 O53 84.79(4) . . ?
O30 Ti18 Ti10 142.38(4) . . ?
O18 Ti18 Ti10 44.06(3) . . ?
O45 Ti18 Ti10 105.65(3) . . ?
O69 Ti18 Ti10 117.36(3) . . ?
O67 Ti18 Ti10 76.32(3) . . ?
O53 Ti18 Ti10 35.99(3) . . ?
Ti1 O1 Ti2 127.63(4) . . ?
Ti1 O1 Ti3 133.40(4) . . ?
Ti2 O1 Ti3 98.01(3) . . ?
Ti15 O2 Ti10 105.03(4) . . ?
Ti9 O3 Ti6 132.79(5) . . ?
Ti9 O3 Ti1 126.78(4) . . ?
Ti6 O3 Ti1 100.16(4) . . ?
Ti5 O4 Ti4 164.99(5) . . ?
Ti5 O4 Ti2 96.30(4) . . ?
Ti4 O4 Ti2 94.25(3) . . ?
Ti12 O5 Ti3 160.69(5) . . ?
Ti11 O6 Ti3 128.87(5) . . ?
Ti11 O6 Ti4 133.19(4) . . ?
Ti3 O6 Ti4 97.01(3) . . ?
Ti3 O7 Ti7 140.28(5) . . ?
Ti6 O8 Ti1 106.14(4) . . ?
Ti12 O9 Ti16 100.10(4) . . ?
Ti12 O9 Ti8 128.90(5) . . ?
Ti16 O9 Ti8 130.94(5) . . ?
Ti6 O10 Ti8 148.40(6) . . ?
C81 O11 Ti9 129.16(10) . . ?
Ti5 O12 Ti17 132.03(6) . . ?
Ti5 O12 Ti14 130.66(5) . . ?
Ti17 O12 Ti14 96.79(3) . . ?
C25 O13 Ti3 129.13(8) . . ?
C61 O14 Ti11 129.61(10) . . ?
C77 O15 Ti7 131.29(9) . . ?
Ti5 O16 Ti9 127.24(4) . . ?
Ti5 O16 Ti2 103.25(4) . . ?
Ti9 O16 Ti2 128.83(4) . . ?
Ti16 O17 Ti15 136.81(5) . . ?
Ti15 O18 Ti18 136.44(5) . . ?
Ti15 O18 Ti10 90.94(3) . . ?
Ti18 O18 Ti10 100.24(4) . . ?
Ti11 O19 Ti13 102.29(4) . . ?
Ti11 O19 Ti7 128.98(4) . . ?
Ti13 O19 Ti7 127.58(5) . . ?
C82 O20 Ti17 136.65(11) . . ?
Ti10 O21 Ti7 137.70(5) . . ?
C22 O22 Ti9 177.56(10) . . ?
Ti13 O23 Ti14 101.24(4) . . ?
Ti13 O23 Ti1 124.50(4) . . ?
Ti14 O23 Ti1 133.59(5) . . ?
C64 O24 Ti2 129.72(8) . . ?
Ti13 O25 Ti17 100.50(5) . . ?
Ti13 O25 Ti14 98.47(4) . . ?
Ti17 O25 Ti14 104.49(4) . . ?
C27 O26 Ti15 127.89(11) . . ?
Ti9 O27 Ti14 145.20(5) . . ?
Ti2 O28 Ti4 105.13(3) . . ?
Ti2 O28 Ti3 98.43(4) . . ?
Ti4 O28 Ti3 105.16(4) . . ?
Ti11 O29 Ti17 162.81(6) . . ?
Ti11 O29 Ti13 96.71(4) . . ?
Ti17 O29 Ti13 97.42(4) . . ?
C6DA O30 Ti18 159.45(16) . . ?
C72 O31 Ti7 129.72(9) . . ?
C74 O32 Ti6 151.11(9) . . ?
C81 O33 Ti5 134.90(9) . . ?
C75 O34 Ti9 129.60(8) . . ?
C0AA O35 Ti8 124.88(9) . . ?
C61 O36 Ti4 136.92(9) . . ?
C1CA O37 Ti14 148.0(2) . . ?
Ti8 O38 Ti2 173.53(5) . . ?
C6 O39 Ti13 125.99(9) . . ?
C74 O40 Ti15 135.89(10) . . ?
C82 O41 Ti5 128.81(9) . . ?
C77 O42 Ti13 131.94(10) . . ?
C30 O43 Ti10 129.32(9) . . ?
C22 O44 Ti8 129.53(9) . . ?
Ti18 O45 Ti16 127.51(5) . . ?
Ti18 O45 Ti12 132.59(6) . . ?
Ti16 O45 Ti12 98.27(4) . . ?
C64 O46 Ti5 126.77(8) . . ?
Ti1 O47 Ti7 145.21(5) . . ?
C25 O48 Ti4 129.77(10) . . ?
C72 O49 Ti11 134.53(10) . . ?
C91 O50 Ti6 125.55(9) . . ?
C91 O51 Ti1 132.59(8) . . ?
C0AA O52 Ti16 134.28(12) . . ?
Ti10 O53 Ti18 104.60(4) . . ?
C75 O54 Ti6 134.43(10) . . ?
C6 O55 Ti11 125.80(10) . . ?
C76 O56 Ti8 126.78(9) . . ?
C6BA O57 Ti4 162.42(13) . . ?
C30 O58 Ti15 124.86(11) . . ?
C76 O59 Ti12 135.08(11) . . ?
C78 O60 Ti14 131.50(11) . . ?
O36 C61 O14 125.39(15) . . ?
O36 C61 C33 119.65(13) . . ?
O14 C61 C33 114.96(13) . . ?
C80 O62 Ti12 133.65(10) . . ?
C4EA O63 Ti17 159.82(16) . . ?
O46 C64 O24 125.00(12) . . ?
O46 C64 C2BA 118.80(12) . . ?
O24 C64 C2BA 116.06(12) . . ?
C78 O65 Ti17 128.66(10) . . ?
C28 O66 Ti10 130.67(9) . . ?
C28 O67 Ti18 129.51(10) . . ?
C27 O68 Ti16 131.41(9) . . ?
C80 O69 Ti18 138.61(10) . . ?
C9AA O70 Ti12 127.13(12) . . ?
O49 C72 O31 124.47(14) . . ?
O49 C72 C3AA 119.08(15) . . ?
O31 C72 C3AA 116.43(14) . . ?
C9AA O73 Ti16 127.51(11) . . ?
O40 C74 O32 125.25(14) . . ?
O40 C74 C5AA 118.73(15) . . ?
O32 C74 C5AA 116.01(15) . . ?
O54 C75 O34 125.35(14) . . ?
O54 C75 C19 116.78(13) . . ?
O34 C75 C19 117.87(12) . . ?
O56 C76 O59 123.97(14) . . ?
O56 C76 C32 118.59(15) . . ?
O59 C76 C32 117.44(15) . . ?
O15 C77 O42 124.89(13) . . ?
O15 C77 C40 118.82(13) . . ?
O42 C77 C40 116.13(14) . . ?
O60 C78 O65 125.01(14) . . ?
O60 C78 C8AA 116.10(18) . . ?
O65 C78 C8AA 118.88(18) . . ?
O62 C80 O69 126.09(16) . . ?
O62 C80 C2AA 119.58(15) . . ?
O69 C80 C2AA 114.31(14) . . ?
O33 C81 O11 124.82(13) . . ?
O33 C81 C35 116.12(15) . . ?
O11 C81 C35 119.05(16) . . ?
O20 C82 O41 125.31(14) . . ?
O20 C82 C24 119.32(14) . . ?
O41 C82 C24 115.29(12) . . ?
O50 C91 O51 125.00(12) . . ?
O50 C91 C135 119.87(15) . . ?
O51 C91 C135 115.13(13) . . ?
O55 C6 O39 126.53(13) . . ?
O55 C6 C1AA 114.77(18) . . ?
O39 C6 C1AA 118.70(16) . . ?
O35 C0AA O52 124.36(16) . . ?
O35 C0AA C38 119.32(16) . . ?
O52 C0AA C38 116.24(16) . . ?
C8CA C19 C75 106.98(16) . . ?
C8CA C19 C36 109.54(18) . . ?
C75 C19 C36 113.26(13) . . ?
O22 C22 O44 125.66(14) . . ?
O22 C22 C39 120.45(12) . . ?
O44 C22 C39 113.88(12) . . ?
C2CA C23 C3CA 107.0(2) . . ?
C2CA C23 C25 110.79(14) . . ?
C3CA C23 C25 110.15(18) . . ?
C0DA C24 C7AA 113.02(18) . . ?
C0DA C24 C82 117.72(18) . . ?
C7AA C24 C82 116.67(18) . . ?
O48 C25 O13 125.80(14) . . ?
O48 C25 C23 116.14(15) . . ?
O13 C25 C23 118.05(14) . . ?
O26 C27 O68 125.78(15) . . ?
O26 C27 C37 120.60(17) . . ?
O68 C27 C37 113.53(15) . . ?
O66 C28 O67 126.13(15) . . ?
O66 C28 C29 115.49(13) . . ?
O67 C28 C29 118.35(14) . . ?
C4DA C33 C7BA 115.02(19) . . ?
C4DA C33 C61 115.80(15) . . ?
C7BA C33 C61 115.20(16) . . ?
C4AA C38 C0AA 110.98(19) . . ?
C4AA C38 C3BA 109.8(2) . . ?
C0AA C38 C3BA 104.54(14) . . ?
C3HA C40 C7EA 120.0(2) . . ?
C3HA C40 C77 114.7(2) . . ?
C7EA C40 C77 114.46(17) . . ?
C1 C1AA C6 113.8(3) . . ?
C1 C1AA C125 132.9(3) . . ?
C6 C1AA C125 113.23(19) . . ?
C1 C1AA C20 82.4(3) . . ?
C6 C1AA C20 102.13(16) . . ?
C125 C1AA C20 85.7(2) . . ?
C47 C29 C4GA 118.1(2) . . ?
C47 C29 C28 114.96(19) . . ?
C4GA C29 C28 109.13(18) . . ?
O43 C30 O58 125.40(14) . . ?
O43 C30 C0BA 116.85(15) . . ?
O58 C30 C0BA 117.76(17) . . ?
C1HA C32 C1DA 122.2(2) . . ?
C1HA C32 C76 116.7(2) . . ?
C1DA C32 C76 112.92(16) . . ?
C5GA C35 C4IA 108.0(3) . . ?
C5GA C35 C81 119.21(19) . . ?
C4IA C35 C81 114.02(19) . . ?
C19 C36 C4BA 109.23(15) . . ?
C42 C39 C22 119.98(16) . . ?
C42 C39 C7CA 115.7(2) . . ?
C22 C39 C7CA 111.25(16) . . ?
C9CA C2AA C1BA 113.13(18) . . ?
C9CA C2AA C80 112.14(16) . . ?
C1BA C2AA C80 109.41(18) . . ?
C15 C4AA C38 110.8(3) . . ?
C2GA C3AA C2HA 119.0(2) . . ?
C2GA C3AA C72 114.97(18) . . ?
C2HA C3AA C72 110.2(2) . . ?
C24 C7AA C2FA 115.1(2) . . ?
C3EA C8AA C9HA 124.7(2) . . ?
C3EA C8AA C78 114.8(2) . . ?
C9HA C8AA C78 112.8(2) . . ?
C0FA C5AA C16A 125.7(3) . . ?
C0FA C5AA C74 119.7(2) . . ?
C16A C5AA C74 114.3(3) . . ?
C0FA C5AA C3 101.0(4) . . ?
C16A C5AA C3 62.3(4) . . ?
C74 C5AA C3 100.9(4) . . ?
C0FA C5AA C16 121.3(3) . . ?
C74 C5AA C16 108.3(3) . . ?
O73 C9AA O70 125.37(15) . . ?
O73 C9AA C0EA 115.09(19) . . ?
O70 C9AA C0EA 118.9(2) . . ?
C6EA C0BA C6CA 117.6(2) . . ?
C6EA C0BA C30 115.25(17) . . ?
C6CA C0BA C30 112.31(17) . . ?
C41 C1BA C2AA 110.9(2) . . ?
C48 C34 C2FA 123.1(3) . . ?
C5IA C37 C97 123.9(3) . . ?
C5IA C37 C27 113.5(2) . . ?
C97 C37 C27 121.6(2) . . ?
C5IA C37 C55 87.6(4) . . ?
C97 C37 C55 89.9(2) . . ?
C27 C37 C55 103.13(18) . . ?
C9 C2BA C49 119.6(4) . . ?
C9 C2BA C64 114.0(3) . . ?
C49 C2BA C64 114.34(18) . . ?
C7DA C3BA C38 111.97(18) . . ?
C135 C5BA C8IA 100.8(2) . . ?
C0CA C4BA C36 121.6(2) . . ?
C8BA C9BA C5DA 124.1(2) . . ?
C33 C7BA C4CA 111.5(2) . . ?
C3FA C6BA C6HA 113.2(3) . . ?
C3FA C6BA O57 112.4(2) . . ?
C6HA C6BA O57 116.9(2) . . ?
C9BA C8BA C7CA 123.6(2) . . ?
C23 C2CA C45 111.61(17) . . ?
C67 C1CA C8JA 112.9(4) . . ?
C67 C1CA O37 121.4(3) . . ?
C8JA C1CA O37 116.7(4) . . ?
C4BA C0CA C9DA 127.6(3) . . ?
C4CA C5CA C44 125.5(3) . . ?
C0BA C6CA C5EA 115.5(3) . . ?
C23 C3CA C50 112.6(2) . . ?
C5CA C4CA C7BA 121.0(3) . . ?
C39 C7CA C8BA 107.85(18) . . ?
C19 C8CA C9DA 111.4(2) . . ?
C2AA C9CA C46 108.2(2) . . ?
C32 C1DA C9GA 110.3(2) . . ?
C24 C0DA C48 114.6(2) . . ?
C50 C3DA C45 126.2(3) . . ?
C41 C2DA C46 126.6(3) . . ?
C33 C4DA C44 117.9(2) . . ?
C9BA C5DA C42 117.1(2) . . ?
C2DA C41 C1BA 120.4(2) . . ?
C39 C42 C5DA 113.04(19) . . ?
C5CA C44 C4DA 115.4(3) . . ?
C3DA C45 C2CA 116.0(3) . . ?
C2DA C46 C9CA 115.5(3) . . ?
C29 C47 C3GA 106.7(2) . . ?
C34 C48 C0DA 119.0(3) . . ?
C2BB C49 C6FA 94.6(4) . . ?
C2BA C49 C6FA 110.6(2) . . ?
C3DA C50 C3CA 115.8(2) . . ?
C15 C8DA C7DA 122.4(3) . . ?
C0IA C6DA O30 122.8(3) . . ?
C0IA C6DA C8EA 124.9(3) . . ?
O30 C6DA C8EA 112.2(2) . . ?
C63 C0EA C2EA 123.5(3) . . ?
C63 C0EA C9AA 119.3(3) . . ?
C2EA C0EA C9AA 116.7(2) . . ?
C8DA C7DA C3BA 118.7(3) . . ?
C9FA C5EA C6CA 119.4(3) . . ?
C8AA C3EA C8GA 112.0(2) . . ?
C0CA C9DA C8CA 111.53(19) . . ?
C7GA C4EA O63 122.7(3) . . ?
C7GA C4EA C8HA 126.8(3) . . ?
O63 C4EA C8HA 107.9(2) . . ?
C176 C2EA C0EA 106.9(3) . . ?
C0BA C6EA C0GA 112.3(2) . . ?
C8GA C5FA C4FA 122.8(3) . . ?
C3GA C7FA C3JA 113.5(3) . . ?
C6GA C1FA C3IA 128.5(3) . . ?
C5AA C0FA C1IA 117.0(2) . . ?
C7JA C8FA C2IA 125.1(3) . . ?
C40 C7EA C7JA 112.9(2) . . ?
C5HB C6FA C6AA 63.8(4) . . ?
C5HB C6FA C49 102.6(3) . . ?
C6AA C6FA C49 95.7(2) . . ?
C5FA C4FA C9HA 115.3(3) . . ?
C34 C2FA C7AA 120.1(2) . . ?
C29 C4GA C3JA 111.2(2) . . ?
C35 C5GA C6GA 117.1(3) . . ?
C7HA C0HA C9GA 126.3(3) . . ?
C7FA C3GA C47 119.7(3) . . ?
C9FA C0GA C6EA 114.7(3) . . ?
C3AA C2GA C128 108.9(2) . . ?
C0HA C9GA C1DA 119.0(3) . . ?
C5EA C9FA C0GA 124.1(3) . . ?
C5FA C8GA C3EA 124.8(3) . . ?
C1FA C6GA C5GA 106.4(3) . . ?
C32 C1HA C7HA 120.1(3) . . ?
C40 C3HA C2IA 119.6(3) . . ?
C3AA C2HA C4HB 111.2(4) . . ?
C3AA C2HA C58 100.4(2) . . ?
C4HB C2HA C58 28.2(3) . . ?
C0HA C7HA C1HA 114.8(3) . . ?
C8AA C9HA C4FA 111.3(2) . . ?
C57A C1IA C0FA 117.2(4) . . ?
C0FA C1IA C168 93.8(3) . . ?
C0JA C8IA C5BA 97.1(2) . . ?
C1FA C3IA C4IA 109.7(3) . . ?
C35 C4IA C3IA 120.7(3) . . ?
C3HA C2IA C8FA 111.3(3) . . ?
C55 C6IA C2 98.5(3) . . ?
C7FA C3JA C4GA 112.1(4) . . ?
C8FA C7JA C7EA 122.1(3) . . ?
C6IA C55 C37 100.2(2) . . ?
C4HB C58 C2HA 68.1(7) . . ?
C4HA C58 C2HA 103.9(3) . . ?
C0EA C63 C65 105.4(3) . . ?
C176 C65 C63 96.4(2) . . ?
C16 C57 C168 95.9(4) . . ?
C179 C135 C5BA 114.8(2) . . ?
C179 C135 C91 113.7(2) . . ?
C5BA C135 C91 117.66(17) . . ?
C179 C135 C9IA 56.2(2) . . ?
C5BA C135 C9IA 79.4(2) . . ?
C91 C135 C9IA 97.51(16) . . ?
C135 C179 C9IA 83.3(2) . . ?
C135 C179 C0JA 113.8(3) . . ?
C9IA C179 C0JA 58.4(3) . . ?
C5HA C6AA C6FA 84.5(3) . . ?
C6FA C6AA C5HB 57.8(3) . . ?
C57 C168 C1IA 71.6(3) . . ?
C8IA C0JA C9IA 98.2(4) . . ?
C8IA C0JA C179 88.7(3) . . ?
C9IA C0JA C179 55.5(3) . . ?
C7 C20 C1AA 103.6(3) . . ?
C7 C20 C1GA 101.3(3) . . ?
C1AA C20 C1GA 91.1(3) . . ?
C179 C9IA C0JA 66.1(3) . . ?
C179 C9IA C135 40.50(16) . . ?
C0JA C9IA C135 91.0(3) . . ?
C37 C97 C2 113.5(3) . . ?
C4HA C128 C2GA 120.0(2) . . ?
C2EA C176 C65 107.4(3) . . ?
C128 C4HA C58 108.7(2) . . ?
C97 C2 C6IA 92.6(2) . . ?
C8DA C15 C4AA 121.2(3) . . ?
C5AA C16 C57 95.7(4) . . ?
C5AA C16A C3 62.3(4) . . ?
C16A C3 C5AA 55.4(3) . . ?
C6FA C5HB C6AA 58.4(4) . . ?
C6FA C5HB C9A 97.4(5) . . ?
C6AA C5HB C9A 97.9(4) . . ?
C49 C2BB C9A 133.7(7) . . ?
C2BB C9A C5HB 80.1(5) . . ?
C58 C4HB C2HA 83.7(7) . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.076


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.136 -0.024 0.193 63 10 ' '
2 0.500 0.000 0.500 807 125 ' '
3 0.864 0.024 0.807 63 11 ' '
4 0.253 0.019 -0.002 25 1 ' '
5 0.562 0.026 0.750 7 1 ' '
6 0.915 0.074 0.482 22 1 ' '
7 0.333 0.093 0.786 9 1 ' '
8 0.156 0.096 0.667 7 0 ' '
9 0.068 0.103 0.667 6 0 ' '
10 0.463 0.146 0.020 14 1 ' '
11 0.000 0.131 0.589 9 0 ' '
12 0.067 0.138 0.105 9 1 ' '
13 0.282 0.162 0.005 12 1 ' '
14 0.302 0.198 0.154 9 1 ' '
15 0.250 0.212 0.232 7 1 ' '
16 0.033 0.239 0.064 12 1 ' '
17 0.385 0.237 0.435 7 0 ' '
18 0.032 0.262 0.565 12 1 ' '
19 0.385 0.263 0.935 7 0 ' '
20 0.500 0.500 1.000 806 126 ' '
21 0.250 0.288 0.732 7 0 ' '
22 0.302 0.302 0.654 9 1 ' '
23 0.282 0.338 0.505 12 1 ' '
24 0.463 0.354 0.520 14 1 ' '
25 0.067 0.362 0.605 9 0 ' '
26 0.000 0.369 0.089 9 1 ' '
27 0.073 0.397 0.167 6 0 ' '
28 0.915 0.425 -0.018 22 2 ' '
29 0.162 0.404 0.167 7 0 ' '
30 0.333 0.407 0.286 9 1 ' '
31 0.864 0.476 0.307 63 11 ' '
32 0.253 0.481 0.498 25 1 ' '
33 0.562 0.474 0.250 7 1 ' '
34 0.136 0.524 0.693 63 10 ' '
35 0.747 0.519 0.502 25 1 ' '
36 0.437 0.526 0.750 7 1 ' '
37 0.085 0.575 0.018 22 2 ' '
38 0.667 0.593 0.714 9 0 ' '
39 0.844 0.596 0.833 7 0 ' '
40 0.932 0.603 0.833 6 0 ' '
41 0.537 0.646 0.480 14 1 ' '
42 0.000 0.631 0.911 9 0 ' '
43 0.933 0.638 0.395 9 1 ' '
44 0.718 0.662 0.495 12 1 ' '
45 0.698 0.698 0.346 9 0 ' '
46 0.750 0.712 0.268 7 1 ' '
47 0.968 0.738 0.435 12 1 ' '
48 0.615 0.737 0.065 7 0 ' '
49 0.968 0.762 0.935 13 1 ' '
50 0.615 0.763 0.565 7 0 ' '
51 0.750 0.788 0.768 7 1 ' '
52 0.698 0.802 0.846 9 1 ' '
53 0.718 0.838 -0.005 12 1 ' '
54 0.537 0.854 0.980 14 1 ' '
55 0.933 0.862 0.895 9 0 ' '
56 0.000 0.869 0.411 9 1 ' '
57 0.927 0.897 0.333 7 1 ' '
58 0.667 0.907 0.214 9 1 ' '
59 0.838 0.904 0.333 6 0 ' '
60 0.085 0.925 0.518 22 2 ' '
61 0.747 0.981 0.002 25 1 ' '
62 0.437 0.974 0.250 7 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PTC91
_database_code_depnum_ccdc_archive 'CCDC 1532335'
_audit_update_record             
;
2017-03-18 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H60 O12 Ti3'
_chemical_formula_weight         780.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3849(6)
_cell_length_b                   13.5963(5)
_cell_length_c                   15.4306(7)
_cell_angle_alpha                96.961(3)
_cell_angle_beta                 108.693(4)
_cell_angle_gamma                109.373(4)
_cell_volume                     2064.10(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5170
_cell_measurement_theta_min      4.4350
_cell_measurement_theta_max      73.9490

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   0.141
_exptl_transmission_factor_max   0.207
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    5.258
_shelx_estimated_absorpt_T_min   0.56408
_shelx_estimated_absorpt_T_max   1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14218
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.563
_diffrn_reflns_theta_max         74.468
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8159
_reflns_number_gt                6242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1086P)²+0.3512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8159
_refine_ls_number_parameters     441
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1728
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.69072(7) 0.83650(5) 0.23061(5) 0.0765(2) Uani 1 1 d . . . . .
Ti2 Ti 0.83204(7) 1.04268(4) 0.39403(4) 0.06776(19) Uani 1 1 d . . . . .
Ti3 Ti 0.82715(6) 0.82177(4) 0.43397(4) 0.06625(19) Uani 1 1 d . . . . .
O4 O 0.7776(3) 0.94398(18) 0.47421(17) 0.0720(6) Uani 1 1 d . . . . .
O5 O 0.8496(2) 0.91112(16) 0.34516(15) 0.0628(5) Uani 1 1 d . . . . .
O6 O 0.7506(3) 0.72552(18) 0.49117(19) 0.0808(7) Uani 1 1 d . . . . .
O7 O 0.8866(3) 1.0951(2) 0.2871(2) 0.0836(7) Uani 1 1 d . . . . .
O8 O 0.8763(3) 0.72050(19) 0.35397(19) 0.0786(6) Uani 1 1 d . . . . .
O9 O 0.7958(3) 0.7426(2) 0.20811(19) 0.0854(7) Uani 1 1 d . . . . .
O10 O 1.0033(3) 1.12177(17) 0.47825(17) 0.0734(6) Uani 1 1 d . . . . .
O2 O 0.6348(3) 0.74798(19) 0.30969(19) 0.0797(7) Uani 1 1 d . . . . .
O12 O 0.6414(3) 0.9491(2) 0.2767(2) 0.0825(7) Uani 1 1 d . . . . .
O11 O 0.7598(3) 1.1396(2) 0.4125(2) 0.0888(8) Uani 1 1 d . . . . .
O3 O 0.5577(3) 0.7675(3) 0.1179(2) 0.1023(9) Uani 1 1 d . U . . .
O1 O 0.7978(3) 0.9441(3) 0.1708(2) 0.0913(8) Uani 1 1 d . . . . .
C6 C 0.8618(5) 0.7065(3) 0.2682(3) 0.0820(10) Uani 1 1 d . . . . .
C7 C 0.8702(5) 1.0436(4) 0.2083(3) 0.0903(11) Uani 1 1 d . . . . .
C8 C 0.9058(7) 0.5374(4) 0.2611(4) 0.1062(15) Uani 1 1 d . . . . .
H8A H 0.8092 0.4952 0.2349 0.127 Uiso 1 1 calc R U . . .
H8B H 0.9373 0.5502 0.3294 0.127 Uiso 1 1 calc R U . . .
C9 C 0.9322(8) 0.6411(5) 0.2361(5) 0.125(2) Uani 1 1 d . . . . .
H9A H 1.0201 0.6801 0.2884 0.150 Uiso 0.74(7) 1 calc R U P A 1
H9B H 1.0196 0.6799 0.2889 0.150 Uiso 0.26(7) 1 calc R U P A 2
C10 C 0.9742(8) 0.4746(5) 0.2249(5) 0.124(2) Uani 1 1 d . . . . .
H10 H 0.9752 0.4131 0.2453 0.149 Uiso 1 1 calc R U . . .
C11 C 0.9423(6) 1.1063(6) 0.1529(4) 0.1187(18) Uani 1 1 d . . . . .
H11 H 0.9761 1.1802 0.1910 0.142 Uiso 1 1 calc R U . . .
C12 C 0.5178(6) 0.6497(4) 0.2849(5) 0.130(2) Uani 1 1 d . . . . .
C13 C 0.5304(6) 0.9805(5) 0.2405(5) 0.1139(16) Uani 1 1 d . . . . .
H13 H 0.5434 1.0402 0.2900 0.137 Uiso 1 1 calc R U . . .
C14 C 0.4000(6) 0.8929(6) 0.2236(6) 0.142(2) Uani 1 1 d . . . . .
H14A H 0.3884 0.8294 0.1813 0.213 Uiso 1 1 calc R U . . .
H14B H 0.3277 0.9151 0.1959 0.213 Uiso 1 1 calc R U . . .
H14C H 0.3993 0.8775 0.2826 0.213 Uiso 1 1 calc R U . . .
C15 C 0.7417(7) 0.9630(5) 0.5539(4) 0.126(2) Uani 1 1 d . . . . .
H15 H 0.7574 0.9048 0.5810 0.151 Uiso 1 1 calc R U . . .
C16 C 0.7875(6) 0.6751(4) 0.5641(4) 0.1088(16) Uani 1 1 d . . . . .
H16 H 0.8764 0.7232 0.6117 0.131 Uiso 1 1 calc R U . . .
C17 C 0.5358(8) 1.0244(7) 0.1563(5) 0.146(3) Uani 1 1 d . . . . .
H17A H 0.6237 1.0795 0.1726 0.219 Uiso 1 1 calc R U . . .
H17B H 0.4690 1.0544 0.1379 0.219 Uiso 1 1 calc R U . . .
H17C H 0.5183 0.9673 0.1048 0.219 Uiso 1 1 calc R U . . .
C18 C 0.8356(7) 1.0490(6) 0.6293(4) 0.142(3) Uani 1 1 d . . . . .
H18A H 0.9214 1.0430 0.6480 0.213 Uiso 1 1 calc R U . . .
H18B H 0.8069 1.0487 0.6814 0.213 Uiso 1 1 calc R U . . .
H18C H 0.8438 1.1152 0.6109 0.213 Uiso 1 1 calc R U . . .
C19 C 0.8037(8) 1.2515(4) 0.4498(6) 0.131(2) Uani 1 1 d . . . . .
H19 H 0.8970 1.2762 0.4951 0.157 Uiso 1 1 calc R U . . .
C20 C 0.6838(9) 0.6552(6) 0.6101(5) 0.161(3) Uani 1 1 d . . . . .
H20A H 0.6747 0.7215 0.6286 0.242 Uiso 1 1 calc R U . . .
H20B H 0.7133 0.6292 0.6648 0.242 Uiso 1 1 calc R U . . .
H20C H 0.5982 0.6026 0.5656 0.242 Uiso 1 1 calc R U . . .
C1 C 0.7277(9) 1.2739(5) 0.5028(6) 0.150(3) Uani 1 1 d . . . . .
H1A H 0.6448 1.2735 0.4602 0.225 Uiso 1 1 calc R U . . .
H1B H 0.7795 1.3433 0.5470 0.225 Uiso 1 1 calc R U . . .
H1C H 0.7081 1.2196 0.5365 0.225 Uiso 1 1 calc R U . . .
C2 C 0.5427(8) 0.5549(4) 0.2561(6) 0.150(3) Uani 1 1 d . . . . .
H2A H 0.5780 0.5638 0.2074 0.225 Uiso 1 1 calc R U . . .
H2B H 0.4598 0.4922 0.2322 0.225 Uiso 1 1 calc R U . . .
H2C H 0.6069 0.5463 0.3095 0.225 Uiso 1 1 calc R U . . .
C3 C 1.0328(9) 0.5026(6) 0.1655(5) 0.138(2) Uani 1 1 d . . . . .
H3 H 1.0666 0.4566 0.1420 0.166 Uiso 1 1 calc R U . . .
C4 C 0.7956(10) 0.5738(5) 0.5230(5) 0.157(3) Uani 1 1 d . . . . .
H4A H 0.7069 0.5230 0.4816 0.236 Uiso 1 1 calc R U . . .
H4B H 0.8326 0.5437 0.5730 0.236 Uiso 1 1 calc R U . . .
H4C H 0.8526 0.5894 0.4879 0.236 Uiso 1 1 calc R U . . .
C5 C 0.4312(8) 0.6529(6) 0.3284(8) 0.200(5) Uani 1 1 d . . . . .
H5A H 0.4420 0.7223 0.3624 0.240 Uiso 1 1 calc R U . . .
H5B H 0.3919 0.5913 0.3507 0.240 Uiso 1 1 calc R U . . .
C29 C 1.0472(10) 0.5988(7) 0.1358(6) 0.155(3) Uani 1 1 d . . . . .
H29A H 1.0129 0.5814 0.0673 0.186 Uiso 0.74(7) 1 calc R U P A 1
H29B H 1.1424 0.6450 0.1594 0.186 Uiso 0.74(7) 1 calc R U P A 1
H29C H 1.0151 0.5779 0.0674 0.186 Uiso 0.26(7) 1 calc R U P A 2
H29D H 1.1435 0.6410 0.1586 0.186 Uiso 0.26(7) 1 calc R U P A 2
C28 C 1.0660(7) 1.0938(9) 0.1648(6) 0.169(4) Uani 1 1 d . . . . .
H28A H 1.0471 1.0186 0.1409 0.203 Uiso 1 1 calc R U . . .
H28B H 1.1230 1.1155 0.2316 0.203 Uiso 1 1 calc R U . . .
C27 C 0.976(3) 0.658(2) 0.168(2) 0.194(6) Uani 0.74(7) 1 d . . P A 1
H27A H 1.0357 0.7336 0.1870 0.233 Uiso 0.74(7) 1 calc R U P A 1
H27B H 0.8988 0.6486 0.1132 0.233 Uiso 0.74(7) 1 calc R U P A 1
C26 C 1.0659(10) 1.1928(9) 0.0368(6) 0.187(4) Uani 1 1 d . . . . .
H26 H 1.1095 1.2276 0.0007 0.225 Uiso 1 1 calc R U . . .
C25 C 0.9387(10) 1.1754(10) 0.0139(7) 0.217(5) Uani 1 1 d . . . . .
H25 H 0.8964 1.2015 -0.0346 0.260 Uiso 1 1 calc R U . . .
C24 C 0.8585(9) 1.1123(10) 0.0663(7) 0.218(6) Uani 1 1 d . . . . .
H24A H 0.8008 1.1468 0.0775 0.261 Uiso 1 1 calc R U . . .
H24B H 0.8011 1.0399 0.0267 0.261 Uiso 1 1 calc R U . . .
C23 C 0.8081(14) 1.3071(6) 0.3752(8) 0.226(6) Uani 1 1 d . . . . .
H23A H 0.8459 1.2775 0.3366 0.339 Uiso 1 1 calc R U . . .
H23B H 0.8631 1.3825 0.4030 0.339 Uiso 1 1 calc R U . . .
H23C H 0.7184 1.2981 0.3368 0.339 Uiso 1 1 calc R U . . .
C22 C 0.6017(8) 0.9244(10) 0.5281(7) 0.221(6) Uani 1 1 d . . . . .
C21 C 1.1409(10) 1.1628(10) 0.1117(6) 0.212(5) Uani 1 1 d . . . . .
H21A H 1.2108 1.2281 0.1576 0.255 Uiso 1 1 calc R U . . .
H21B H 1.1857 1.1234 0.0876 0.255 Uiso 1 1 calc R U . . .
C30 C 0.4973(11) 0.7183(10) 0.0221(5) 0.173(4) Uani 0.843(12) 1 d . U P B 1
C31 C 0.5636(16) 0.7127(16) -0.0212(8) 0.380(15) Uani 1 1 d . . . . .
H31A H 0.5226 0.6786 -0.0855 0.456 Uiso 1 1 calc R U . B 1
H31B H 0.6571 0.7423 0.0086 0.456 Uiso 1 1 calc R U . B 1
C32 C 0.3647(14) 0.6789(17) -0.0141(8) 0.420(15) Uani 1 1 d . U . . .
H32A H 0.3322 0.6812 0.0361 0.630 Uiso 1 1 calc R U . B 1
H32B H 0.3306 0.6056 -0.0499 0.630 Uiso 1 1 calc R U . B 1
H32C H 0.3345 0.7211 -0.0548 0.630 Uiso 1 1 calc R U . B 1
C27A C 0.978(13) 0.686(6) 0.162(7) 0.194(6) Uani 0.26(7) 1 d . . P A 2
C30A C 0.591(5) 0.366(5) -0.211(3) 0.173(4) Uani 0.157(12) 1 d . . P B 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
Ti1 O3 1.781(3) . ?
Ti1 O2 1.920(3) . ?
Ti1 O5 1.930(2) . ?
Ti1 O12 1.931(3) . ?
Ti1 O1 2.084(3) . ?
Ti1 O9 2.086(3) . ?
Ti1 Ti2 3.0820(9) . ?
Ti1 Ti3 3.0877(9) . ?
Ti2 O11 1.809(3) . ?
Ti2 O10 1.814(3) . ?
Ti2 O5 1.953(2) . ?
Ti2 O4 2.015(2) . ?
Ti2 O7 2.065(3) . ?
Ti2 O12 2.167(3) . ?
Ti2 Ti3 3.1248(8) . ?
Ti3 O10 1.800(3) 2_776 ?
Ti3 O6 1.808(2) . ?
Ti3 O5 1.960(2) . ?
Ti3 O4 2.015(2) . ?
Ti3 O8 2.068(3) . ?
Ti3 O2 2.205(3) . ?
O4 C15 1.435(5) . ?
O6 C16 1.411(5) . ?
O7 C7 1.251(6) . ?
O8 C6 1.261(5) . ?
O9 C6 1.255(5) . ?
O10 Ti3 1.800(3) 2_776 ?
O2 C12 1.441(5) . ?
O12 C13 1.433(6) . ?
O11 C19 1.412(6) . ?
O3 C30 1.382(7) . ?
O1 C7 1.268(6) . ?
C6 C9 1.517(6) . ?
C7 C11 1.513(6) . ?
C8 C9 1.467(7) . ?
C8 C10 1.501(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C27 1.31(2) . ?
C9 C27A 1.51(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C3 1.318(9) . ?
C10 H10 0.9300 . ?
C11 C24 1.402(9) . ?
C11 C28 1.431(9) . ?
C11 H11 0.9800 . ?
C12 C30A 1.31(5) 2_665 ?
C12 C5 1.367(10) . ?
C12 C2 1.458(9) . ?
C13 C14 1.481(9) . ?
C13 C17 1.504(9) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.381(8) . ?
C15 C22 1.401(10) . ?
C15 H15 0.9800 . ?
C16 C4 1.489(8) . ?
C16 C20 1.530(9) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C1 1.442(9) . ?
C19 C23 1.458(10) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C29 1.415(10) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C30A 1.72(4) 2_665 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C29 C27 1.46(2) . ?
C29 C27A 1.70(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C28 C21 1.543(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 C25 1.305(12) . ?
C26 C21 1.395(13) . ?
C26 H26 0.9300 . ?
C25 C24 1.530(10) . ?
C25 H25 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C30 C31 1.171(16) . ?
C30 C32 1.315(17) . ?
C31 H31A 0.9300 . ?
C31 H31B 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30A C12 1.31(5) 2_665 ?
C30A C5 1.72(4) 2_665 ?

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
O3 Ti1 O2 101.96(15) . . ?
O3 Ti1 O5 173.05(14) . . ?
O2 Ti1 O5 82.53(10) . . ?
O3 Ti1 O12 103.34(15) . . ?
O2 Ti1 O12 94.28(12) . . ?
O5 Ti1 O12 81.43(11) . . ?
O3 Ti1 O1 91.02(15) . . ?
O2 Ti1 O1 165.97(12) . . ?
O5 Ti1 O1 84.07(11) . . ?
O12 Ti1 O1 87.80(13) . . ?
O3 Ti1 O9 91.37(15) . . ?
O2 Ti1 O9 87.72(12) . . ?
O5 Ti1 O9 83.46(11) . . ?
O12 Ti1 O9 164.36(12) . . ?
O1 Ti1 O9 86.65(13) . . ?
O3 Ti1 Ti2 145.90(13) . . ?
O2 Ti1 Ti2 92.41(8) . . ?
O5 Ti1 Ti2 37.73(7) . . ?
O12 Ti1 Ti2 44.22(9) . . ?
O1 Ti1 Ti2 79.42(9) . . ?
O9 Ti1 Ti2 120.26(9) . . ?
O3 Ti1 Ti3 145.55(12) . . ?
O2 Ti1 Ti3 45.18(8) . . ?
O5 Ti1 Ti3 37.80(6) . . ?
O12 Ti1 Ti3 91.22(9) . . ?
O1 Ti1 Ti3 120.98(9) . . ?
O9 Ti1 Ti3 79.19(8) . . ?
Ti2 Ti1 Ti3 60.857(19) . . ?
O11 Ti2 O10 97.97(13) . . ?
O11 Ti2 O5 161.29(13) . . ?
O10 Ti2 O5 100.74(11) . . ?
O11 Ti2 O4 102.20(12) . . ?
O10 Ti2 O4 96.59(11) . . ?
O5 Ti2 O4 75.56(9) . . ?
O11 Ti2 O7 95.70(13) . . ?
O10 Ti2 O7 89.62(12) . . ?
O5 Ti2 O7 84.62(11) . . ?
O4 Ti2 O7 160.00(11) . . ?
O11 Ti2 O12 86.34(13) . . ?
O10 Ti2 O12 170.95(12) . . ?
O5 Ti2 O12 75.16(10) . . ?
O4 Ti2 O12 90.23(11) . . ?
O7 Ti2 O12 82.01(12) . . ?
O11 Ti2 Ti1 124.63(11) . . ?
O10 Ti2 Ti1 136.05(9) . . ?
O5 Ti2 Ti1 37.20(7) . . ?
O4 Ti2 Ti1 85.44(7) . . ?
O7 Ti2 Ti1 77.01(9) . . ?
O12 Ti2 Ti1 38.43(7) . . ?
O11 Ti2 Ti3 140.46(10) . . ?
O10 Ti2 Ti3 95.51(7) . . ?
O5 Ti2 Ti3 37.08(6) . . ?
O4 Ti2 Ti3 39.16(7) . . ?
O7 Ti2 Ti3 121.44(9) . . ?
O12 Ti2 Ti3 86.01(7) . . ?
Ti1 Ti2 Ti3 59.66(2) . . ?
O10 Ti3 O6 98.26(12) 2_776 . ?
O10 Ti3 O5 99.92(10) 2_776 . ?
O6 Ti3 O5 161.63(12) . . ?
O10 Ti3 O4 95.75(11) 2_776 . ?
O6 Ti3 O4 100.20(11) . . ?
O5 Ti3 O4 75.40(9) . . ?
O10 Ti3 O8 90.73(12) 2_776 . ?
O6 Ti3 O8 97.42(11) . . ?
O5 Ti3 O8 84.99(10) . . ?
O4 Ti3 O8 160.13(10) . . ?
O10 Ti3 O2 170.47(11) 2_776 . ?
O6 Ti3 O2 87.48(12) . . ?
O5 Ti3 O2 74.87(10) . . ?
O4 Ti3 O2 90.68(11) . . ?
O8 Ti3 O2 80.95(11) . . ?
O10 Ti3 Ti1 135.33(8) 2_776 . ?
O6 Ti3 Ti1 125.61(10) . . ?
O5 Ti3 Ti1 37.12(7) . . ?
O4 Ti3 Ti1 85.27(8) . . ?
O8 Ti3 Ti1 76.99(8) . . ?
O2 Ti3 Ti1 38.15(7) . . ?
O10 Ti3 Ti2 94.47(7) 2_776 . ?
O6 Ti3 Ti2 138.60(10) . . ?
O5 Ti3 Ti2 36.94(6) . . ?
O4 Ti3 Ti2 39.15(7) . . ?
O8 Ti3 Ti2 121.71(7) . . ?
O2 Ti3 Ti2 86.08(7) . . ?
Ti1 Ti3 Ti2 59.48(2) . . ?
C15 O4 Ti2 130.2(3) . . ?
C15 O4 Ti3 126.8(3) . . ?
Ti2 O4 Ti3 101.69(11) . . ?
Ti1 O5 Ti2 105.06(11) . . ?
Ti1 O5 Ti3 105.08(10) . . ?
Ti2 O5 Ti3 105.98(10) . . ?
C16 O6 Ti3 140.1(3) . . ?
C7 O7 Ti2 130.8(3) . . ?
C6 O8 Ti3 130.2(3) . . ?
C6 O9 Ti1 126.8(3) . . ?
Ti3 O10 Ti2 170.02(14) 2_776 . ?
C12 O2 Ti1 129.5(4) . . ?
C12 O2 Ti3 132.2(4) . . ?
Ti1 O2 Ti3 96.67(10) . . ?
C13 O12 Ti1 134.5(3) . . ?
C13 O12 Ti2 127.1(3) . . ?
Ti1 O12 Ti2 97.35(11) . . ?
C19 O11 Ti2 138.6(4) . . ?
C30 O3 Ti1 157.9(6) . . ?
C7 O1 Ti1 126.5(3) . . ?
O9 C6 O8 125.9(4) . . ?
O9 C6 C9 117.6(4) . . ?
O8 C6 C9 116.5(4) . . ?
O7 C7 O1 125.6(4) . . ?
O7 C7 C11 116.8(5) . . ?
O1 C7 C11 117.5(5) . . ?
C9 C8 C10 112.1(5) . . ?
C9 C8 H8A 109.2 . . ?
C10 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C10 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C27 C9 C8 120.4(12) . . ?
C8 C9 C27A 134(2) . . ?
C27 C9 C6 122.1(12) . . ?
C8 C9 C6 114.3(4) . . ?
C27A C9 C6 108(2) . . ?
C27 C9 H9A 96.0 . . ?
C8 C9 H9A 96.0 . . ?
C6 C9 H9A 96.0 . . ?
C8 C9 H9B 95.6 . . ?
C27A C9 H9B 95.6 . . ?
C6 C9 H9B 95.6 . . ?
C3 C10 C8 123.0(5) . . ?
C3 C10 H10 118.5 . . ?
C8 C10 H10 118.5 . . ?
C24 C11 C28 122.1(7) . . ?
C24 C11 C7 115.5(6) . . ?
C28 C11 C7 111.8(5) . . ?
C24 C11 H11 101.0 . . ?
C28 C11 H11 101.0 . . ?
C7 C11 H11 101.0 . . ?
C30A C12 C5 80(2) 2_665 . ?
C30A C12 O2 118(3) 2_665 . ?
C5 C12 O2 115.8(5) . . ?
C30A C12 C2 100(3) 2_665 . ?
C5 C12 C2 125.4(6) . . ?
O2 C12 C2 111.9(5) . . ?
O12 C13 C14 111.8(5) . . ?
O12 C13 C17 109.9(5) . . ?
C14 C13 C17 114.6(6) . . ?
O12 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C17 C13 H13 106.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C22 125.2(6) . . ?
C18 C15 O4 116.5(4) . . ?
C22 C15 O4 112.2(6) . . ?
C18 C15 H15 98.3 . . ?
C22 C15 H15 98.3 . . ?
O4 C15 H15 98.3 . . ?
O6 C16 C4 108.6(4) . . ?
O6 C16 C20 108.4(6) . . ?
C4 C16 C20 112.8(5) . . ?
O6 C16 H16 109.0 . . ?
C4 C16 H16 109.0 . . ?
C20 C16 H16 109.0 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O11 C19 C1 111.5(5) . . ?
O11 C19 C23 109.8(6) . . ?
C1 C19 C23 115.6(6) . . ?
O11 C19 H19 106.5 . . ?
C1 C19 H19 106.5 . . ?
C23 C19 H19 106.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C1 H1A 109.5 . . ?
C19 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C19 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C2 H2A 109.5 . . ?
C12 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C12 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C3 C29 123.5(6) . . ?
C10 C3 H3 118.3 . . ?
C29 C3 H3 118.3 . . ?
C16 C4 H4A 109.5 . . ?
C16 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C16 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C12 C5 C30A 49(2) . 2_665 ?
C12 C5 H5A 118.8 . . ?
C30A C5 H5A 118.8 2_665 . ?
C12 C5 H5B 118.8 . . ?
C30A C5 H5B 118.8 2_665 . ?
H5A C5 H5B 116.2 . . ?
C3 C29 C27 113.2(11) . . ?
C3 C29 C27A 125(2) . . ?
C3 C29 H29A 108.9 . . ?
C27 C29 H29A 108.9 . . ?
C3 C29 H29B 108.9 . . ?
C27 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C3 C29 H29C 106.1 . . ?
C27A C29 H29C 106.1 . . ?
C3 C29 H29D 106.1 . . ?
C27A C29 H29D 106.1 . . ?
H29C C29 H29D 106.3 . . ?
C11 C28 C21 110.8(7) . . ?
C11 C28 H28A 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
C21 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C9 C27 C29 124.5(19) . . ?
C9 C27 H27A 106.2 . . ?
C29 C27 H27A 106.2 . . ?
C9 C27 H27B 106.2 . . ?
C29 C27 H27B 106.2 . . ?
H27A C27 H27B 106.4 . . ?
C25 C26 C21 124.4(7) . . ?
C25 C26 H26 117.8 . . ?
C21 C26 H26 117.8 . . ?
C26 C25 C24 120.6(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C11 C24 C25 112.4(7) . . ?
C11 C24 H24A 109.1 . . ?
C25 C24 H24A 109.1 . . ?
C11 C24 H24B 109.1 . . ?
C25 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C21 C28 118.2(8) . . ?
C26 C21 H21A 107.8 . . ?
C28 C21 H21A 107.8 . . ?
C26 C21 H21B 107.8 . . ?
C28 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C31 C30 C32 124.2(10) . . ?
C31 C30 O3 120.2(11) . . ?
C32 C30 O3 115.6(11) . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 H31B 120.0 . . ?
H31A C31 H31B 120.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C27A C29 99(3) . . ?
C12 C30A C5 51.5(14) 2_665 2_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O10 Ti3 O6 C16 -15.8(5) 2_776 . . . ?
O5 Ti3 O6 C16 172.5(4) . . . . ?
O4 Ti3 O6 C16 -113.2(4) . . . . ?
O8 Ti3 O6 C16 76.0(4) . . . . ?
O2 Ti3 O6 C16 156.5(4) . . . . ?
Ti1 Ti3 O6 C16 155.3(4) . . . . ?
Ti2 Ti3 O6 C16 -122.3(4) . . . . ?
O10 Ti2 O11 C19 19.6(6) . . . . ?
O5 Ti2 O11 C19 -160.8(5) . . . . ?
O4 Ti2 O11 C19 118.2(6) . . . . ?
O7 Ti2 O11 C19 -70.8(6) . . . . ?
O12 Ti2 O11 C19 -152.4(6) . . . . ?
Ti1 Ti2 O11 C19 -148.9(5) . . . . ?
Ti3 Ti2 O11 C19 128.4(5) . . . . ?
O2 Ti1 O3 C30 -129.2(17) . . . . ?
O12 Ti1 O3 C30 133.4(17) . . . . ?
O1 Ti1 O3 C30 45.4(17) . . . . ?
O9 Ti1 O3 C30 -41.3(17) . . . . ?
Ti2 Ti1 O3 C30 117.8(16) . . . . ?
Ti3 Ti1 O3 C30 -114.0(16) . . . . ?
Ti1 O9 C6 O8 0.1(6) . . . . ?
Ti1 O9 C6 C9 -179.1(4) . . . . ?
Ti3 O8 C6 O9 -10.3(6) . . . . ?
Ti3 O8 C6 C9 169.0(4) . . . . ?
Ti2 O7 C7 O1 10.0(7) . . . . ?
Ti2 O7 C7 C11 -170.7(3) . . . . ?
Ti1 O1 C7 O7 -2.2(7) . . . . ?
Ti1 O1 C7 C11 178.4(3) . . . . ?
C10 C8 C9 C27 18(2) . . . . ?
C10 C8 C9 C27A 20(7) . . . . ?
C10 C8 C9 C6 178.1(5) . . . . ?
O9 C6 C9 C27 30(2) . . . . ?
O8 C6 C9 C27 -149(2) . . . . ?
O9 C6 C9 C8 -129.9(6) . . . . ?
O8 C6 C9 C8 50.8(8) . . . . ?
O9 C6 C9 C27A 33(5) . . . . ?
O8 C6 C9 C27A -146(5) . . . . ?
C9 C8 C10 C3 -9.8(10) . . . . ?
O7 C7 C11 C24 -116.8(8) . . . . ?
O1 C7 C11 C24 62.7(10) . . . . ?
O7 C7 C11 C28 97.7(8) . . . . ?
O1 C7 C11 C28 -82.8(8) . . . . ?
Ti1 O2 C12 C30A -27(3) . . . 2_665 ?
Ti3 O2 C12 C30A 171(3) . . . 2_665 ?
Ti1 O2 C12 C5 -119.4(8) . . . . ?
Ti3 O2 C12 C5 78.7(9) . . . . ?
Ti1 O2 C12 C2 88.0(7) . . . . ?
Ti3 O2 C12 C2 -73.9(7) . . . . ?
Ti1 O12 C13 C14 60.1(8) . . . . ?
Ti2 O12 C13 C14 -134.4(5) . . . . ?
Ti1 O12 C13 C17 -68.3(7) . . . . ?
Ti2 O12 C13 C17 97.2(6) . . . . ?
Ti2 O4 C15 C18 -56.3(9) . . . . ?
Ti3 O4 C15 C18 108.2(6) . . . . ?
Ti2 O4 C15 C22 97.6(8) . . . . ?
Ti3 O4 C15 C22 -97.9(9) . . . . ?
Ti3 O6 C16 C4 -89.6(6) . . . . ?
Ti3 O6 C16 C20 147.6(4) . . . . ?
Ti2 O11 C19 C1 -140.8(5) . . . . ?
Ti2 O11 C19 C23 89.8(9) . . . . ?
C8 C10 C3 C29 5.3(13) . . . . ?
O2 C12 C5 C30A 117(3) . . . 2_665 ?
C2 C12 C5 C30A -95(3) . . . 2_665 ?
C10 C3 C29 C27 -7(2) . . . . ?
C10 C3 C29 C27A -7(6) . . . . ?
C24 C11 C28 C21 39.9(13) . . . . ?
C7 C11 C28 C21 -177.2(7) . . . . ?
C8 C9 C27 C29 -23(4) . . . . ?
C6 C9 C27 C29 178.8(19) . . . . ?
C3 C29 C27 C9 16(4) . . . . ?
C21 C26 C25 C24 -4(2) . . . . ?
C28 C11 C24 C25 -37.5(15) . . . . ?
C7 C11 C24 C25 -179.1(8) . . . . ?
C26 C25 C24 C11 17.6(19) . . . . ?
C25 C26 C21 C28 7(2) . . . . ?
C11 C28 C21 C26 -22.6(15) . . . . ?
Ti1 O3 C30 C31 0(3) . . . . ?
Ti1 O3 C30 C32 179.4(14) . . . . ?
C8 C9 C27A C29 -20(10) . . . . ?
C6 C9 C27A C29 -178(4) . . . . ?
C3 C29 C27A C9 11(9) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.060

