# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Ti6
_database_code_depnum_ccdc_archive 'CCDC 1500215'
_audit_update_record             
;
2016-08-20 deposited with the CCDC.
2016-12-08 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            'C36 H72 O24 Ti6'
_chemical_formula_weight         1176.16

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                   10.879(2)
_cell_length_b                   14.4229(18)
_cell_length_c                   18.400(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.582(11)
_cell_angle_gamma                90
_cell_volume                     2736.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6765
_cell_measurement_theta_min      2.4267
_cell_measurement_theta_max      27.5594

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9174
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  mecury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20791
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6269
_reflns_number_gt                5369
_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)+(0.0752P)²+1.8984P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6269
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.53133(4) -0.02860(3) 0.12981(2) 0.03464(13) Uani 1 1 d . . . . .
Ti2 Ti 0.39334(4) 0.13382(3) 0.02239(2) 0.03702(14) Uani 1 1 d . . . . .
Ti3 Ti 0.32413(4) -0.10032(3) -0.01855(2) 0.03664(13) Uani 1 1 d . . . . .
O1 O 0.35612(16) 0.01073(12) 0.04077(9) 0.0362(4) Uani 1 1 d . . . . .
O2 O 0.58386(17) 0.07932(12) 0.08710(9) 0.0356(4) Uani 1 1 d . . . . .
O3 O 0.52487(17) -0.11734(12) 0.05490(9) 0.0365(4) Uani 1 1 d . . . . .
O4 O 0.4741(2) 0.05979(14) 0.20194(10) 0.0470(5) Uani 1 1 d . . . . .
O5 O 0.3693(2) 0.17181(14) 0.12408(11) 0.0476(5) Uani 1 1 d . . . . .
O6 O 0.41908(19) -0.11423(14) 0.17281(11) 0.0476(5) Uani 1 1 d . . . . .
O7 O 0.2638(2) -0.15804(15) 0.06717(11) 0.0509(5) Uani 1 1 d . . . . .
O8 O 0.6748(2) 0.24011(14) 0.04022(12) 0.0519(5) Uani 1 1 d . . . . .
O9 O 0.4717(2) 0.26556(13) 0.03667(12) 0.0518(5) Uani 1 1 d . . . . .
O10 O 0.16174(18) -0.08468(15) -0.07627(11) 0.0491(5) Uani 1 1 d . . . . .
O11 O 0.2406(2) 0.17437(15) -0.03336(11) 0.0517(5) Uani 1 1 d . . . . .
O12 O 0.67648(19) -0.05515(14) 0.20366(10) 0.0469(5) Uani 1 1 d . . . . .
C1 C 0.4364(6) 0.1384(4) 0.3307(2) 0.1044(18) Uani 1 1 d . . . . .
H1A H 0.4125 0.1742 0.3681 0.157 Uiso 1 1 calc R U . . .
H1B H 0.4024 0.0767 0.3290 0.157 Uiso 1 1 calc R U . . .
H1C H 0.5292 0.1358 0.3445 0.157 Uiso 1 1 calc R U . . .
C2 C 0.3822(4) 0.1825(3) 0.25420(18) 0.0621(9) Uani 1 1 d . . . . .
H2A H 0.4152 0.2454 0.2575 0.075 Uiso 1 1 calc R U . . .
H2B H 0.2888 0.1864 0.2420 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4117(3) 0.1339(2) 0.18896(15) 0.0434(6) Uani 1 1 d . . . . .
C4 C 0.3162(3) -0.1570(2) 0.13807(17) 0.0487(6) Uani 1 1 d . . . . .
C5 C 0.2514(4) -0.2116(4) 0.1850(2) 0.0897(15) Uani 1 1 d . . . . .
H5A H 0.1594 -0.1977 0.1659 0.108 Uiso 1 1 calc R U . . .
H5B H 0.2610 -0.2768 0.1751 0.108 Uiso 1 1 calc R U . . .
C6 C 0.2930(6) -0.1991(6) 0.2657(3) 0.132(3) Uani 1 1 d . . . . .
H6A H 0.2431 -0.2383 0.2878 0.198 Uiso 1 1 calc R U . . .
H6B H 0.3832 -0.2150 0.2866 0.198 Uiso 1 1 calc R U . . .
H6C H 0.2811 -0.1355 0.2773 0.198 Uiso 1 1 calc R U . . .
C7 C 0.5827(3) 0.2926(2) 0.04011(16) 0.0512(7) Uani 1 1 d . . . . .
C8 C 0.6062(4) 0.3962(2) 0.0437(2) 0.0788(12) Uani 1 1 d . . . . .
H8A H 0.5455 0.4242 -0.0015 0.095 Uiso 1 1 calc R U . . .
H8B H 0.5871 0.4205 0.0880 0.095 Uiso 1 1 calc R U . . .
C9 C 0.7404(6) 0.4258(3) 0.0483(4) 0.136(3) Uani 1 1 d . . . . .
H9A H 0.7457 0.4922 0.0503 0.204 Uiso 1 1 calc R U . . .
H9B H 0.8015 0.4002 0.0937 0.204 Uiso 1 1 calc R U . . .
H9C H 0.7599 0.4039 0.0040 0.204 Uiso 1 1 calc R U . . .
C10 C 0.1189(7) 0.3090(4) -0.0364(4) 0.152(3) Uani 1 1 d . . . . .
H10A H 0.0476 0.3430 -0.0702 0.228 Uiso 1 1 calc R U . . .
H10B H 0.0984 0.2910 0.0086 0.228 Uiso 1 1 calc R U . . .
H10C H 0.1951 0.3473 -0.0219 0.228 Uiso 1 1 calc R U . . .
C11 C 0.1414(6) 0.2318(4) -0.0731(2) 0.119(2) Uani 1 1 d . . . . .
H11A H 0.0671 0.1940 -0.0722 0.143 Uiso 1 1 calc R U . . .
C12 C 0.1221(5) 0.2314(5) -0.1552(3) 0.128(2) Uani 1 1 d . . . . .
H12A H 0.0521 0.2723 -0.1807 0.191 Uiso 1 1 calc R U . . .
H12B H 0.2000 0.2518 -0.1642 0.191 Uiso 1 1 calc R U . . .
H12C H 0.1015 0.1696 -0.1748 0.191 Uiso 1 1 calc R U . . .
C13 C -0.0569(4) -0.0281(4) -0.1156(4) 0.1093(18) Uani 1 1 d . . . . .
H13A H -0.1441 -0.0445 -0.1190 0.164 Uiso 1 1 calc R U . . .
H13B H -0.0305 0.0255 -0.0835 0.164 Uiso 1 1 calc R U . . .
H13C H -0.0530 -0.0146 -0.1659 0.164 Uiso 1 1 calc R U . . .
C14 C 0.0303(3) -0.1061(3) -0.0824(2) 0.0733(10) Uani 1 1 d . . . . .
H14A H 0.0273 -0.1159 -0.0303 0.088 Uiso 1 1 calc R U . . .
C15 C -0.0061(5) -0.1958(4) -0.1247(4) 0.129(2) Uani 1 1 d . . . . .
H15A H -0.0941 -0.2110 -0.1293 0.193 Uiso 1 1 calc R U . . .
H15B H 0.0022 -0.1899 -0.1749 0.193 Uiso 1 1 calc R U . . .
H15C H 0.0504 -0.2441 -0.0971 0.193 Uiso 1 1 calc R U . . .
C16 C 0.7145(9) -0.0658(5) 0.3368(3) 0.158(3) Uani 1 1 d . . . . .
H16A H 0.6391 -0.1038 0.3159 0.237 Uiso 1 1 d R U . . .
H16B H 0.6927 -0.0132 0.3623 0.237 Uiso 1 1 d R U . . .
H16C H 0.7813 -0.1012 0.3728 0.237 Uiso 1 1 d R U . . .
C17 C 0.7606(5) -0.0364(6) 0.2764(3) 0.144(3) Uani 1 1 d . . . . .
C18 C 0.8696(9) 0.0095(9) 0.2779(5) 0.270(7) Uani 1 1 d . . . . .
H18A H 0.8737 0.0148 0.2267 0.404 Uiso 1 1 d R U . . .
H18B H 0.9435 -0.0245 0.3090 0.404 Uiso 1 1 d R U . . .
H18C H 0.8696 0.0703 0.2991 0.404 Uiso 1 1 d 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 O12 1.7661(18) . ?
Ti1 O3 1.8657(18) . ?
Ti1 O2 1.9114(18) . ?
Ti1 O6 2.063(2) . ?
Ti1 O4 2.0736(19) . ?
Ti1 O1 2.1562(17) . ?
Ti1 Ti3 3.1114(8) . ?
Ti1 Ti2 3.1237(7) . ?
Ti2 O11 1.7519(19) . ?
Ti2 O1 1.8755(18) . ?
Ti2 O3 1.9176(18) 3_655 ?
Ti2 O5 2.0448(19) . ?
Ti2 O9 2.065(2) . ?
Ti2 O2 2.1814(17) . ?
Ti2 Ti3 3.1343(9) 3_655 ?
Ti3 O10 1.7619(19) . ?
Ti3 O2 1.8680(18) 3_655 ?
Ti3 O1 1.9067(17) . ?
Ti3 O8 2.056(2) 3_655 ?
Ti3 O7 2.067(2) . ?
Ti3 O3 2.1851(18) . ?
Ti3 Ti2 3.1343(9) 3_655 ?
O2 Ti3 1.8680(18) 3_655 ?
O3 Ti2 1.9176(18) 3_655 ?
O4 C3 1.248(3) . ?
O5 C3 1.259(3) . ?
O6 C4 1.260(4) . ?
O7 C4 1.246(3) . ?
O8 C7 1.255(4) . ?
O8 Ti3 2.056(2) 3_655 ?
O9 C7 1.252(4) . ?
O10 C14 1.431(4) . ?
O11 C11 1.372(4) . ?
O12 C17 1.386(4) . ?
C1 C2 1.485(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.510(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C5 1.500(4) . ?
C5 C6 1.420(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.513(4) . ?
C8 C9 1.496(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.363(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.458(6) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.473(6) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.497(6) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.421(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.352(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O12 Ti1 O3 103.51(9) . . ?
O12 Ti1 O2 100.47(9) . . ?
O3 Ti1 O2 101.58(8) . . ?
O12 Ti1 O6 93.93(9) . . ?
O3 Ti1 O6 89.15(8) . . ?
O2 Ti1 O6 159.40(8) . . ?
O12 Ti1 O4 91.03(9) . . ?
O3 Ti1 O4 161.12(8) . . ?
O2 Ti1 O4 87.27(8) . . ?
O6 Ti1 O4 77.74(9) . . ?
O12 Ti1 O1 177.27(8) . . ?
O3 Ti1 O1 78.64(7) . . ?
O2 Ti1 O1 77.35(7) . . ?
O6 Ti1 O1 87.76(7) . . ?
O4 Ti1 O1 87.23(7) . . ?
O12 Ti1 Ti3 145.40(7) . . ?
O3 Ti1 Ti3 43.75(5) . . ?
O2 Ti1 Ti3 97.93(5) . . ?
O6 Ti1 Ti3 77.62(6) . . ?
O4 Ti1 Ti3 118.99(6) . . ?
O1 Ti1 Ti3 37.15(5) . . ?
O12 Ti1 Ti2 141.35(7) . . ?
O3 Ti1 Ti2 98.60(5) . . ?
O2 Ti1 Ti2 43.57(5) . . ?
O6 Ti1 Ti2 117.88(6) . . ?
O4 Ti1 Ti2 76.25(6) . . ?
O1 Ti1 Ti2 36.06(5) . . ?
Ti3 Ti1 Ti2 68.063(17) . . ?
O11 Ti2 O1 101.69(9) . . ?
O11 Ti2 O3 100.65(9) . 3_655 ?
O1 Ti2 O3 101.21(8) . 3_655 ?
O11 Ti2 O5 94.15(9) . . ?
O1 Ti2 O5 89.46(8) . . ?
O3 Ti2 O5 159.50(8) 3_655 . ?
O11 Ti2 O9 92.49(10) . . ?
O1 Ti2 O9 162.22(8) . . ?
O3 Ti2 O9 86.46(8) 3_655 . ?
O5 Ti2 O9 78.75(9) . . ?
O11 Ti2 O2 177.24(8) . . ?
O1 Ti2 O2 77.45(7) . . ?
O3 Ti2 O2 77.02(7) 3_655 . ?
O5 Ti2 O2 88.47(7) . . ?
O9 Ti2 O2 88.87(8) . . ?
O11 Ti2 Ti1 142.73(8) . . ?
O1 Ti2 Ti1 42.59(5) . . ?
O3 Ti2 Ti1 97.66(5) 3_655 . ?
O5 Ti2 Ti1 78.33(6) . . ?
O9 Ti2 Ti1 120.93(6) . . ?
O2 Ti2 Ti1 37.15(5) . . ?
O11 Ti2 Ti3 142.40(8) . 3_655 ?
O1 Ti2 Ti3 97.34(6) . 3_655 ?
O3 Ti2 Ti3 43.45(5) 3_655 3_655 ?
O5 Ti2 Ti3 118.31(6) . 3_655 ?
O9 Ti2 Ti3 77.10(6) . 3_655 ?
O2 Ti2 Ti3 35.79(5) . 3_655 ?
Ti1 Ti2 Ti3 67.769(17) . 3_655 ?
O10 Ti3 O2 102.84(9) . 3_655 ?
O10 Ti3 O1 101.69(9) . . ?
O2 Ti3 O1 102.18(8) 3_655 . ?
O10 Ti3 O8 94.30(9) . 3_655 ?
O2 Ti3 O8 89.47(8) 3_655 3_655 ?
O1 Ti3 O8 157.44(8) . 3_655 ?
O10 Ti3 O7 90.59(9) . . ?
O2 Ti3 O7 161.70(8) 3_655 . ?
O1 Ti3 O7 86.90(8) . . ?
O8 Ti3 O7 77.03(9) 3_655 . ?
O10 Ti3 O3 178.67(9) . . ?
O2 Ti3 O3 77.93(7) 3_655 . ?
O1 Ti3 O3 77.07(7) . . ?
O8 Ti3 O3 86.77(8) 3_655 . ?
O7 Ti3 O3 88.88(7) . . ?
O10 Ti3 Ti1 142.49(7) . . ?
O2 Ti3 Ti1 98.30(5) 3_655 . ?
O1 Ti3 Ti1 43.07(5) . . ?
O8 Ti3 Ti1 116.68(6) 3_655 . ?
O7 Ti3 Ti1 77.40(6) . . ?
O3 Ti3 Ti1 36.19(5) . . ?
O10 Ti3 Ti2 143.93(7) . 3_655 ?
O2 Ti3 Ti2 43.07(5) 3_655 3_655 ?
O1 Ti3 Ti2 98.11(5) . 3_655 ?
O8 Ti3 Ti2 77.20(6) 3_655 3_655 ?
O7 Ti3 Ti2 120.48(6) . 3_655 ?
O3 Ti3 Ti2 37.13(5) . 3_655 ?
Ti1 Ti3 Ti2 68.259(18) . 3_655 ?
Ti2 O1 Ti3 134.62(10) . . ?
Ti2 O1 Ti1 101.34(8) . . ?
Ti3 O1 Ti1 99.78(7) . . ?
Ti3 O2 Ti1 134.78(10) 3_655 . ?
Ti3 O2 Ti2 101.15(7) 3_655 . ?
Ti1 O2 Ti2 99.29(8) . . ?
Ti1 O3 Ti2 135.71(10) . 3_655 ?
Ti1 O3 Ti3 100.07(8) . . ?
Ti2 O3 Ti3 99.42(7) 3_655 . ?
C3 O4 Ti1 131.31(17) . . ?
C3 O5 Ti2 129.51(18) . . ?
C4 O6 Ti1 129.61(18) . . ?
C4 O7 Ti3 130.07(19) . . ?
C7 O8 Ti3 130.1(2) . 3_655 ?
C7 O9 Ti2 130.22(19) . . ?
C14 O10 Ti3 143.6(2) . . ?
C11 O11 Ti2 162.1(4) . . ?
C17 O12 Ti1 148.6(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 115.7(3) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
O4 C3 O5 124.4(2) . . ?
O4 C3 C2 119.1(3) . . ?
O5 C3 C2 116.5(3) . . ?
O7 C4 O6 124.9(3) . . ?
O7 C4 C5 117.0(3) . . ?
O6 C4 C5 118.0(3) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5A 107.6 . . ?
C4 C5 H5A 107.6 . . ?
C6 C5 H5B 107.6 . . ?
C4 C5 H5B 107.6 . . ?
H5A C5 H5B 107.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C7 O8 124.7(3) . . ?
O9 C7 C8 117.2(3) . . ?
O8 C7 C8 118.1(3) . . ?
C9 C8 C7 115.6(4) . . ?
C9 C8 H8A 108.4 . . ?
C7 C8 H8A 108.4 . . ?
C9 C8 H8B 108.4 . . ?
C7 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 C10 117.7(4) . . ?
O11 C11 C12 112.2(4) . . ?
C10 C11 C12 121.8(5) . . ?
O11 C11 H11A 99.7 . . ?
C10 C11 H11A 99.7 . . ?
C12 C11 H11A 99.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O10 C14 C13 111.3(4) . . ?
O10 C14 C15 108.7(4) . . ?
C13 C14 C15 114.6(4) . . ?
O10 C14 H14A 107.3 . . ?
C13 C14 H14A 107.3 . . ?
C15 C14 H14A 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 108.7 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 O12 114.8(6) . . ?
C18 C17 C16 131.0(6) . . ?
O12 C17 C16 114.1(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 110.0 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.761
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_Ti18
_database_code_depnum_ccdc_archive 'CCDC 1500214'
_audit_update_record             
;
2016-08-20 deposited with the CCDC.
2016-12-08 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            'C102 H190 O72 P2 Ti18'
_chemical_formula_weight         3492.67

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'
P P 0.1023 0.0942 '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                   14.013(7)
_cell_length_b                   14.568(9)
_cell_length_c                   21.464(15)
_cell_angle_alpha                82.47(2)
_cell_angle_beta                 76.55(3)
_cell_angle_gamma                67.69(2)
_cell_volume                     3938(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6222
_cell_measurement_theta_min      2.1957
_cell_measurement_theta_max      27.7121

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7880
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  MERCURY
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45358
_diffrn_reflns_av_unetI/netI     0.2185
_diffrn_reflns_av_R_equivalents  0.1628
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17866
_reflns_number_gt                6203
_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)+(0.1462P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17866
_refine_ls_number_parameters     878
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2730
_refine_ls_R_factor_gt           0.1189
_refine_ls_wR_factor_ref         0.3622
_refine_ls_wR_factor_gt          0.2732
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.98015(15) 0.61428(14) 0.67391(8) 0.0568(5) Uani 1 1 d . . . . .
Ti2 Ti 0.76186(14) 0.63570(14) 0.79711(8) 0.0588(5) Uani 1 1 d . . . . .
Ti3 Ti 0.87377(14) 0.81562(13) 0.77233(9) 0.0572(5) Uani 1 1 d . . . . .
Ti4 Ti 0.75474(17) 0.64920(16) 0.65152(10) 0.0735(6) Uani 1 1 d . . . . .
Ti5 Ti 0.86377(16) 0.83246(15) 0.62520(9) 0.0672(6) Uani 1 1 d . . . . .
Ti6 Ti 0.64729(16) 0.85300(17) 0.74939(10) 0.0751(6) Uani 1 1 d . . . . .
Ti7 Ti 1.17017(14) 0.50617(14) 0.77494(9) 0.0576(5) Uani 1 1 d . . . . .
Ti8 Ti 0.95321(14) 0.49831(12) 0.89212(8) 0.0495(5) Uani 1 1 d . . . . .
Ti9 Ti 1.06895(14) 0.68501(13) 0.86828(8) 0.0525(5) Uani 1 1 d . . . . .
P P 0.9119(2) 0.64928(18) 1.00143(12) 0.0510(6) Uani 1 1 d . . . . .
O1 O 0.9492(5) 0.7451(5) 0.6976(3) 0.0544(16) Uani 1 1 d . . . . .
O2 O 0.8577(5) 0.5910(5) 0.7186(3) 0.0596(17) Uani 1 1 d . . . . .
O3 O 0.7660(5) 0.7629(5) 0.8014(3) 0.0578(17) Uani 1 1 d . . . . .
O4 O 0.8550(6) 0.7090(5) 0.6195(3) 0.0658(19) Uani 1 1 d . . . . .
O5 O 0.7645(5) 0.8783(5) 0.7022(3) 0.070(2) Uani 1 1 d . . . . .
O6 O 0.6727(5) 0.7254(5) 0.7241(3) 0.0664(19) Uani 1 1 d . . . . .
O7 O 1.0710(5) 0.5490(5) 0.7235(3) 0.0552(16) Uani 1 1 d . . . . .
O8 O 0.8431(5) 0.5714(5) 0.8524(3) 0.0573(17) Uani 1 1 d . . . . .
O9 O 0.9567(5) 0.7541(5) 0.8284(3) 0.0529(16) Uani 1 1 d . . . . .
O10 O 1.0472(5) 0.5546(4) 0.8549(3) 0.0462(15) Uani 1 1 d . . . . .
O11 O 0.8960(5) 0.5687(4) 0.9692(3) 0.0523(16) Uani 1 1 d . . . . .
O12 O 0.9455(5) 0.6109(4) 1.0642(3) 0.0548(16) Uani 1 1 d . . . . .
O13 O 0.9900(5) 0.6883(5) 0.9553(3) 0.0578(17) Uani 1 1 d . . . . .
O14 O 1.1940(5) 0.5832(5) 0.9109(3) 0.0627(18) Uani 1 1 d . . . . .
O15 O 1.2597(5) 0.4557(5) 0.8456(4) 0.0651(19) Uani 1 1 d . . . . .
O16 O 1.1591(6) 0.3708(5) 0.7852(3) 0.069(2) Uani 1 1 d . . . . .
O17 O 0.9890(6) 0.3950(5) 0.8263(3) 0.0649(19) Uani 1 1 d . . . . .
O18 O 0.8500(7) 0.5295(6) 0.5978(4) 0.081(2) Uani 1 1 d . . . . .
O19 O 1.0095(6) 0.4989(6) 0.6193(3) 0.073(2) Uani 1 1 d . . . . .
O20 O 1.0886(5) 0.6363(6) 0.5970(3) 0.068(2) Uani 1 1 d . . . . .
O21 O 1.0041(7) 0.7890(7) 0.5609(3) 0.078(2) Uani 1 1 d . . . . .
O22 O 0.5383(6) 0.8302(7) 0.8301(4) 0.086(2) Uani 1 1 d . . . . .
O23 O 0.6222(6) 0.6765(7) 0.8621(3) 0.079(2) Uani 1 1 d . . . . .
O24 O 0.6203(7) 0.9707(6) 0.8048(4) 0.087(2) Uani 1 1 d . . . . .
O25 O 0.7818(6) 0.9396(5) 0.8222(4) 0.075(2) Uani 1 1 d . . . . .
O26 O 0.9461(6) 0.9166(5) 0.7350(3) 0.073(2) Uani 1 1 d . . . . .
O27 O 0.9245(6) 0.9396(5) 0.6341(4) 0.078(2) Uani 1 1 d . . . . .
O28 O 0.7078(6) 0.5235(6) 0.7913(4) 0.078(2) Uani 1 1 d . . . . .
O29 O 0.6921(6) 0.5420(6) 0.6886(4) 0.080(2) Uani 1 1 d . . . . .
O30 O 0.6693(6) 0.6965(6) 0.5974(4) 0.084(2) Uani 1 1 d . . . . .
O31 O 0.7889(7) 0.9084(6) 0.5688(4) 0.091(3) Uani 1 1 d . . . . .
O32 O 0.5454(6) 0.9246(6) 0.7075(4) 0.090(3) Uani 1 1 d . . . . .
O33 O 0.8457(5) 0.4200(5) 0.9457(3) 0.0581(17) Uani 1 1 d . . . . .
O34 O 1.2852(5) 0.4630(5) 0.7162(3) 0.070(2) Uani 1 1 d . . . . .
O35 O 1.1712(5) 0.6373(5) 0.7859(3) 0.0620(18) Uani 1 1 d . . . . .
O36 O 1.1002(5) 0.7889(5) 0.8758(3) 0.0659(19) Uani 1 1 d . . . . .
C1 C 0.7379(9) 0.7900(9) 0.9680(5) 0.080(4) Uani 1 1 d . . . . .
H1A H 0.7633 0.7622 0.9281 0.096 Uiso 1 1 calc R U . . .
C2 C 0.6436(12) 0.8717(12) 0.9790(8) 0.122(6) Uani 1 1 d . . . . .
H2A H 0.6038 0.8969 0.9473 0.147 Uiso 1 1 calc R U . . .
C3 C 0.6106(13) 0.9146(11) 1.0378(9) 0.134(6) Uani 1 1 d . . . . .
H3A H 0.5511 0.9723 1.0434 0.161 Uiso 1 1 calc R U . . .
C4 C 0.6606(12) 0.8768(12) 1.0879(9) 0.137(6) Uani 1 1 d . . . . .
H4A H 0.6354 0.9056 1.1276 0.165 Uiso 1 1 calc R U . . .
C5 C 0.7520(10) 0.7921(9) 1.0763(6) 0.094(4) Uani 1 1 d . . . . .
H5A H 0.7867 0.7621 1.1098 0.112 Uiso 1 1 calc R U . . .
C6 C 0.7927(8) 0.7511(7) 1.0165(4) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.373(2) 0.8370(19) 0.9311(15) 0.31(2) Uani 1 1 d . U . . .
H7A H 0.3206 0.8256 0.9654 0.472 Uiso 1 1 calc R U . . .
H7B H 0.3952 0.8862 0.9427 0.472 Uiso 1 1 calc R U . . .
H7C H 0.3443 0.8599 0.8930 0.472 Uiso 1 1 calc R U . . .
C8 C 0.4542(11) 0.7541(16) 0.9203(8) 0.152(8) Uani 1 1 d . U . . .
H8A H 0.4553 0.6957 0.9442 0.182 Uiso 1 1 calc R U . . .
C9 C 0.5454(11) 0.7568(12) 0.8678(7) 0.092(4) Uani 1 1 d . . . . .
C10 C 0.6907(10) 0.4980(10) 0.7446(7) 0.084(4) Uani 1 1 d . . . . .
C11 C 0.6592(14) 0.4076(13) 0.7520(7) 0.123(6) Uani 1 1 d . . . . .
H11A H 0.6787 0.3695 0.7907 0.148 Uiso 1 1 calc R U . . .
H11B H 0.5832 0.4302 0.7578 0.148 Uiso 1 1 calc R U . . .
C12 C 0.7046(17) 0.3443(15) 0.7001(12) 0.185(9) Uani 1 1 d . . . . .
H12A H 0.6806 0.2895 0.7087 0.277 Uiso 1 1 calc R U . . .
H12B H 0.6842 0.3806 0.6617 0.277 Uiso 1 1 calc R U . . .
H12C H 0.7799 0.3198 0.6947 0.277 Uiso 1 1 calc R U . . .
C13 C 0.6854(12) 0.9940(9) 0.8234(7) 0.083(4) Uani 1 1 d . . . . .
C14 C 0.6515(12) 1.0912(10) 0.8533(9) 0.131(6) Uani 1 1 d . . . . .
H14A H 0.5807 1.1223 0.8714 0.157 Uiso 1 1 calc R U . . .
C15 C 0.717(2) 1.1336(15) 0.8551(15) 0.258(16) Uani 1 1 d . . . . .
H15A H 0.6795 1.1951 0.8763 0.387 Uiso 1 1 calc R U . . .
H15B H 0.7696 1.0907 0.8782 0.387 Uiso 1 1 calc R U . . .
H15C H 0.7498 1.1466 0.8122 0.387 Uiso 1 1 calc R U . . .
C16 C 0.9568(10) 0.9546(8) 0.6792(6) 0.075(3) Uani 1 1 d . . . . .
C17 C 1.0090(14) 1.0297(12) 0.6680(8) 0.130(6) Uani 1 1 d . . . . .
H17A H 0.9828 1.0709 0.7048 0.156 Uiso 1 1 calc R U . . .
H17B H 1.0840 0.9949 0.6653 0.156 Uiso 1 1 calc R U . . .
C18 C 0.993(2) 1.0944(16) 0.6102(12) 0.230(12) Uani 1 1 d . . . . .
H18A H 1.0288 1.1399 0.6067 0.345 Uiso 1 1 calc R U . . .
H18B H 1.0204 1.0548 0.5732 0.345 Uiso 1 1 calc R U . . .
H18C H 0.9190 1.1309 0.6127 0.345 Uiso 1 1 calc R U . . .
C19 C 1.0854(10) 0.7106(11) 0.5591(5) 0.072(3) Uani 1 1 d . . . . .
C20 C 1.1799(11) 0.7065(12) 0.5108(6) 0.104(5) Uani 1 1 d . U . . .
H20A H 1.1816 0.7630 0.4855 0.125 Uiso 1 1 calc R U . . .
C21 C 1.2645(12) 0.6212(17) 0.5029(9) 0.214(13) Uani 1 1 d . U . . .
H21A H 1.3189 0.6316 0.4696 0.321 Uiso 1 1 calc R U . . .
H21B H 1.2899 0.6009 0.5422 0.321 Uiso 1 1 calc R U . . .
H21C H 1.2448 0.5704 0.4912 0.321 Uiso 1 1 calc R U . . .
C22 C 0.9480(13) 0.4792(9) 0.5938(5) 0.076(4) Uani 1 1 d . . . . .
C23 C 0.9889(12) 0.3876(10) 0.5556(6) 0.096(4) Uani 1 1 d . . . . .
H23A H 0.9731 0.4072 0.5131 0.115 Uiso 1 1 calc R U . . .
H23B H 0.9512 0.3443 0.5758 0.115 Uiso 1 1 calc R U . . .
C24 C 1.1064(13) 0.3289(11) 0.5488(7) 0.119(5) Uani 1 1 d . . . . .
H24A H 1.1256 0.2721 0.5239 0.179 Uiso 1 1 calc R U . . .
H24B H 1.1448 0.3703 0.5276 0.179 Uiso 1 1 calc R U . . .
H24C H 1.1228 0.3073 0.5905 0.179 Uiso 1 1 calc R U . . .
C25 C 1.0786(11) 0.3471(8) 0.7935(5) 0.068(3) Uani 1 1 d . . . . .
C26 C 1.0890(14) 0.2572(14) 0.7589(10) 0.159(8) Uani 1 1 d . U . . .
H26A H 1.1360 0.2549 0.7176 0.191 Uiso 1 1 calc R U . . .
H26B H 1.1208 0.1971 0.7837 0.191 Uiso 1 1 calc R U . . .
C27 C 0.9923(19) 0.258(2) 0.7492(14) 0.270(16) Uani 1 1 d . U . . .
H27A H 1.0042 0.2004 0.7274 0.405 Uiso 1 1 calc R U . . .
H27B H 0.9457 0.2589 0.7899 0.405 Uiso 1 1 calc R U . . .
H27C H 0.9610 0.3168 0.7237 0.405 Uiso 1 1 calc R U . . .
C28 C 1.2573(8) 0.4992(10) 0.8949(5) 0.064(3) Uani 1 1 d . . . . .
C29 C 1.3412(9) 0.4440(8) 0.9327(5) 0.079(3) Uani 1 1 d . . . . .
H29A H 1.3080 0.4217 0.9735 0.095 Uiso 1 1 calc R U . . .
H29B H 1.3701 0.4906 0.9417 0.095 Uiso 1 1 calc R U . . .
C30 C 1.4312(12) 0.3557(12) 0.9032(8) 0.141(7) Uani 1 1 d . . . . .
H30A H 1.4793 0.3270 0.9319 0.212 Uiso 1 1 calc R U . . .
H30B H 1.4047 0.3073 0.8954 0.212 Uiso 1 1 calc R U . . .
H30C H 1.4671 0.3765 0.8634 0.212 Uiso 1 1 calc R U . . .
C31 C 1.413(2) 0.319(3) 0.7058(15) 0.296(18) Uani 1 1 d . . . . .
H31A H 1.3702 0.2835 0.7303 0.444 Uiso 1 1 calc R U . . .
H31B H 1.4716 0.2753 0.6781 0.444 Uiso 1 1 calc R U . . .
H31C H 1.4372 0.3468 0.7344 0.444 Uiso 1 1 calc R U . . .
C32 C 1.416(3) 0.426(2) 0.646(2) 0.31(2) Uani 1 1 d . U . . .
H32A H 1.4881 0.3834 0.6466 0.373 Uiso 1 1 d R U . . .
H32B H 1.4006 0.4971 0.6393 0.373 Uiso 1 1 d R U . . .
C33' C 1.318(3) 0.369(4) 0.628(2) 0.20(2) Uani 0.5 1 d . U P . .
H33A H 1.2557 0.4113 0.6121 0.244 Uiso 0.5 1 calc R U P . .
H33B H 1.3410 0.2978 0.6237 0.244 Uiso 0.5 1 calc R U P . .
C33 C 1.349(3) 0.400(4) 0.667(2) 0.127(13) Uiso 0.5 1 d . . P . .
C34 C 0.6882(17) 1.0776(13) 0.5854(11) 0.195(10) Uani 1 1 d . U . . .
H34A H 0.6402 1.1342 0.5661 0.293 Uiso 1 1 calc R U . . .
H34B H 0.6539 1.0633 0.6277 0.293 Uiso 1 1 calc R U . . .
H34C H 0.7487 1.0918 0.5880 0.293 Uiso 1 1 calc R U . . .
C35 C 0.721(2) 0.9930(16) 0.5468(11) 0.261(17) Uani 1 1 d . U . . .
C36 C 0.731(2) 1.0083(19) 0.4816(9) 0.30(2) Uani 1 1 d . . . . .
H36A H 0.6782 1.0707 0.4720 0.457 Uiso 1 1 calc R U . . .
H36B H 0.7993 1.0094 0.4629 0.457 Uiso 1 1 calc R U . . .
H36C H 0.7208 0.9556 0.4645 0.457 Uiso 1 1 calc R U . . .
C37 C 0.586(2) 0.789(2) 0.5179(14) 0.267(16) Uani 1 1 d . . . . .
H37A H 0.5478 0.7858 0.4871 0.401 Uiso 1 1 calc R U . . .
H37B H 0.5419 0.8416 0.5464 0.401 Uiso 1 1 calc R U . . .
H37C H 0.6475 0.8030 0.4961 0.401 Uiso 1 1 calc R U . . .
C38 C 0.6152(17) 0.7011(19) 0.5524(11) 0.173(9) Uani 1 1 d . . . . .
C39 C 0.5340(15) 0.660(2) 0.5743(11) 0.230(14) Uani 1 1 d . . . . .
H39A H 0.4982 0.6656 0.5401 0.345 Uiso 1 1 calc R U . . .
H39B H 0.5649 0.5916 0.5875 0.345 Uiso 1 1 calc R U . . .
H39C H 0.4847 0.6961 0.6100 0.345 Uiso 1 1 calc R U . . .
C40 C 0.416(2) 1.054(3) 0.672(2) 0.35(3) Uani 1 1 d . . . . .
C41 C 0.4432(14) 0.968(3) 0.7007(16) 0.249(16) Uani 1 1 d . . . . .
C42 C 0.380(2) 0.926(3) 0.7129(19) 0.34(3) Uani 1 1 d . . . . .
C43 C 0.6814(13) 0.4003(17) 0.9412(8) 0.181(10) Uani 1 1 d . . . . .
H43A H 0.6538 0.3600 0.9242 0.271 Uiso 1 1 calc R U . . .
H43B H 0.6620 0.3976 0.9872 0.271 Uiso 1 1 calc R U . . .
H43C H 0.6530 0.4677 0.9251 0.271 Uiso 1 1 calc R U . . .
C44 C 0.8064(12) 0.3595(11) 0.9200(7) 0.102(4) Uani 1 1 d . . . . .
H44A H 0.8233 0.3681 0.8732 0.123 Uiso 1 1 calc R U . . .
C45 C 0.8716(17) 0.2482(14) 0.9386(10) 0.175(8) Uani 1 1 d . . . . .
H45A H 0.8475 0.2045 0.9221 0.263 Uiso 1 1 calc R U . . .
H45B H 0.9449 0.2336 0.9205 0.263 Uiso 1 1 calc R U . . .
H45C H 0.8619 0.2388 0.9844 0.263 Uiso 1 1 calc R U . . .
C46 C 0.9656(14) 0.9292(13) 0.9298(9) 0.159(7) Uani 1 1 d . U . . .
H46A H 0.9297 0.8831 0.9377 0.239 Uiso 1 1 calc R U . . .
H46B H 0.9862 0.9349 0.9684 0.239 Uiso 1 1 calc R U . . .
H46C H 0.9195 0.9931 0.9167 0.239 Uiso 1 1 calc R U . . .
C47 C 1.0534(16) 0.8959(11) 0.8824(10) 0.160(9) Uani 1 1 d . U . . .
C48 C 1.1185(19) 0.9415(16) 0.8608(15) 0.280(18) Uani 1 1 d . . . . .
H48A H 1.1736 0.9040 0.8278 0.421 Uiso 1 1 calc R U . . .
H48B H 1.0818 1.0062 0.8434 0.421 Uiso 1 1 calc R U . . .
H48C H 1.1485 0.9480 0.8951 0.421 Uiso 1 1 calc R U . . .
C49 C 1.2206(13) 0.7165(15) 0.6866(7) 0.155(8) Uani 1 1 d . . . . .
H49A H 1.2658 0.7506 0.6636 0.232 Uiso 1 1 calc R U . . .
H49B H 1.2345 0.6577 0.6650 0.232 Uiso 1 1 calc R U . . .
H49C H 1.1484 0.7593 0.6885 0.232 Uiso 1 1 calc R U . . .
C50 C 1.2397(10) 0.6896(9) 0.7498(5) 0.077(3) Uani 1 1 d . . . . .
H50A H 1.2101 0.7538 0.7700 0.093 Uiso 1 1 calc R U . . .
C51 C 1.3451(10) 0.6456(12) 0.7658(7) 0.116(5) Uani 1 1 d . . . . .
H51A H 1.3383 0.6339 0.8114 0.174 Uiso 1 1 calc R U . . .
H51B H 1.3834 0.5838 0.7451 0.174 Uiso 1 1 calc R U . . .
H51C H 1.3822 0.6904 0.7512 0.174 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 O7 1.762(6) . ?
Ti1 O2 1.889(7) . ?
Ti1 O1 1.897(6) . ?
Ti1 O19 2.034(8) . ?
Ti1 O20 2.049(7) . ?
Ti1 O4 2.244(7) . ?
Ti1 Ti5 3.137(3) . ?
Ti1 Ti4 3.145(3) . ?
Ti2 O8 1.764(6) . ?
Ti2 O3 1.890(7) . ?
Ti2 O2 1.907(7) . ?
Ti2 O23 2.048(8) . ?
Ti2 O28 2.073(7) . ?
Ti2 O6 2.205(6) . ?
Ti2 Ti6 3.115(3) . ?
Ti2 Ti4 3.128(3) . ?
Ti3 O9 1.783(6) . ?
Ti3 O1 1.889(6) . ?
Ti3 O3 1.892(7) . ?
Ti3 O25 2.041(8) . ?
Ti3 O26 2.069(8) . ?
Ti3 O5 2.256(7) . ?
Ti3 Ti6 3.155(3) . ?
Ti3 Ti5 3.167(3) . ?
Ti4 O30 1.752(7) . ?
Ti4 O4 1.878(7) . ?
Ti4 O6 1.905(8) . ?
Ti4 O18 2.048(9) . ?
Ti4 O29 2.057(8) . ?
Ti4 O2 2.143(6) . ?
Ti5 O31 1.774(7) . ?
Ti5 O4 1.870(7) . ?
Ti5 O5 1.905(7) . ?
Ti5 O21 2.048(8) . ?
Ti5 O27 2.088(8) . ?
Ti5 O1 2.157(6) . ?
Ti6 O32 1.777(7) . ?
Ti6 O5 1.857(8) . ?
Ti6 O6 1.884(8) . ?
Ti6 O24 2.081(9) . ?
Ti6 O22 2.109(8) . ?
Ti6 O3 2.135(6) . ?
Ti7 O34 1.753(7) . ?
Ti7 O7 1.847(6) . ?
Ti7 O35 1.961(7) . ?
Ti7 O16 2.015(8) . ?
Ti7 O15 2.075(7) . ?
Ti7 O10 2.105(6) . ?
Ti7 Ti9 3.171(3) . ?
Ti8 O10 1.791(6) . ?
Ti8 O8 1.835(6) . ?
Ti8 O11 1.906(6) . ?
Ti8 O12 1.984(6) 2_767 ?
Ti8 O17 2.041(7) . ?
Ti8 O33 2.247(6) . ?
Ti9 O36 1.763(7) . ?
Ti9 O9 1.849(6) . ?
Ti9 O13 1.933(7) . ?
Ti9 O35 2.012(7) . ?
Ti9 O10 2.099(6) . ?
Ti9 O14 2.127(7) . ?
P O12 1.499(6) . ?
P O13 1.524(7) . ?
P O11 1.546(6) . ?
P C6 1.757(10) . ?
O12 Ti8 1.984(6) 2_767 ?
O14 C28 1.244(13) . ?
O15 C28 1.291(12) . ?
O16 C25 1.269(13) . ?
O17 C25 1.269(13) . ?
O18 C22 1.275(15) . ?
O19 C22 1.255(14) . ?
O20 C19 1.260(13) . ?
O21 C19 1.268(14) . ?
O22 C9 1.240(14) . ?
O23 C9 1.250(15) . ?
O24 C13 1.243(15) . ?
O25 C13 1.277(14) . ?
O26 C16 1.251(13) . ?
O27 C16 1.235(13) . ?
O28 C10 1.217(13) . ?
O29 C10 1.284(14) . ?
O30 C38 1.341(17) . ?
O31 C35 1.347(17) . ?
O32 C41 1.364(16) . ?
O33 C44 1.421(14) . ?
O34 C33 1.39(5) . ?
O35 C50 1.470(12) . ?
O36 C47 1.455(15) . ?
C1 C6 1.373(13) . ?
C1 C2 1.397(16) . ?
C2 C3 1.382(19) . ?
C3 C4 1.36(2) . ?
C4 C5 1.400(16) . ?
C5 C6 1.389(15) . ?
C7 C8 1.31(2) . ?
C8 C9 1.504(19) . ?
C10 C11 1.519(17) . ?
C11 C12 1.41(2) . ?
C13 C14 1.492(19) . ?
C14 C15 1.29(2) . ?
C16 C17 1.499(16) . ?
C17 C18 1.46(2) . ?
C19 C20 1.465(16) . ?
C20 C21 1.35(2) . ?
C22 C23 1.505(16) . ?
C23 C24 1.521(18) . ?
C25 C26 1.533(16) . ?
C26 C27 1.41(2) . ?
C28 C29 1.498(13) . ?
C29 C30 1.502(16) . ?
C31 C33 1.47(5) . ?
C31 C32 1.89(5) . ?
C32 C33 1.12(5) . ?
C32 C33' 1.98(5) . ?
C33' C33 1.23(5) . ?
C34 C35 1.44(3) . ?
C35 C36 1.37(3) . ?
C37 C38 1.36(3) . ?
C38 C39 1.44(2) . ?
C40 C41 1.28(3) . ?
C41 C42 1.21(3) . ?
C43 C44 1.59(2) . ?
C44 C45 1.58(2) . ?
C46 C47 1.37(2) . ?
C47 C48 1.29(2) . ?
C49 C50 1.421(16) . ?
C50 C51 1.472(16) . ?

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
O7 Ti1 O2 102.0(3) . . ?
O7 Ti1 O1 98.6(3) . . ?
O2 Ti1 O1 101.0(3) . . ?
O7 Ti1 O19 96.8(3) . . ?
O2 Ti1 O19 87.3(3) . . ?
O1 Ti1 O19 160.6(3) . . ?
O7 Ti1 O20 96.1(3) . . ?
O2 Ti1 O20 158.1(3) . . ?
O1 Ti1 O20 88.3(3) . . ?
O19 Ti1 O20 78.3(3) . . ?
O7 Ti1 O4 173.6(3) . . ?
O2 Ti1 O4 75.7(3) . . ?
O1 Ti1 O4 76.2(3) . . ?
O19 Ti1 O4 89.1(3) . . ?
O20 Ti1 O4 87.5(3) . . ?
O7 Ti1 Ti5 139.8(2) . . ?
O2 Ti1 Ti5 96.2(2) . . ?
O1 Ti1 Ti5 42.42(18) . . ?
O19 Ti1 Ti5 119.7(2) . . ?
O20 Ti1 Ti5 77.2(2) . . ?
O4 Ti1 Ti5 36.07(17) . . ?
O7 Ti1 Ti4 143.0(2) . . ?
O2 Ti1 Ti4 41.76(18) . . ?
O1 Ti1 Ti4 96.6(2) . . ?
O19 Ti1 Ti4 77.9(2) . . ?
O20 Ti1 Ti4 118.0(2) . . ?
O4 Ti1 Ti4 36.14(17) . . ?
Ti5 Ti1 Ti4 67.18(7) . . ?
O8 Ti2 O3 98.0(3) . . ?
O8 Ti2 O2 100.1(3) . . ?
O3 Ti2 O2 102.3(3) . . ?
O8 Ti2 O23 96.8(3) . . ?
O3 Ti2 O23 88.8(3) . . ?
O2 Ti2 O23 158.2(3) . . ?
O8 Ti2 O28 96.2(3) . . ?
O3 Ti2 O28 161.7(3) . . ?
O2 Ti2 O28 86.5(3) . . ?
O23 Ti2 O28 78.0(3) . . ?
O8 Ti2 O6 173.5(3) . . ?
O3 Ti2 O6 77.0(3) . . ?
O2 Ti2 O6 77.2(3) . . ?
O23 Ti2 O6 87.4(3) . . ?
O28 Ti2 O6 89.6(3) . . ?
O8 Ti2 Ti6 139.3(2) . . ?
O3 Ti2 Ti6 42.24(19) . . ?
O2 Ti2 Ti6 97.6(2) . . ?
O23 Ti2 Ti6 78.0(2) . . ?
O28 Ti2 Ti6 121.3(2) . . ?
O6 Ti2 Ti6 36.69(19) . . ?
O8 Ti2 Ti4 141.7(2) . . ?
O3 Ti2 Ti4 97.8(2) . . ?
O2 Ti2 Ti4 42.29(19) . . ?
O23 Ti2 Ti4 118.3(2) . . ?
O28 Ti2 Ti4 77.8(2) . . ?
O6 Ti2 Ti4 37.01(19) . . ?
Ti6 Ti2 Ti4 68.24(7) . . ?
O9 Ti3 O1 102.1(3) . . ?
O9 Ti3 O3 100.1(3) . . ?
O1 Ti3 O3 101.8(3) . . ?
O9 Ti3 O25 98.0(3) . . ?
O1 Ti3 O25 154.8(3) . . ?
O3 Ti3 O25 89.3(3) . . ?
O9 Ti3 O26 96.4(3) . . ?
O1 Ti3 O26 86.1(3) . . ?
O3 Ti3 O26 159.7(3) . . ?
O25 Ti3 O26 76.6(3) . . ?
O9 Ti3 O5 173.7(3) . . ?
O1 Ti3 O5 76.0(3) . . ?
O3 Ti3 O5 74.7(3) . . ?
O25 Ti3 O5 85.5(3) . . ?
O26 Ti3 O5 89.5(3) . . ?
O9 Ti3 Ti6 140.3(2) . . ?
O1 Ti3 Ti6 96.3(2) . . ?
O3 Ti3 Ti6 41.25(18) . . ?
O25 Ti3 Ti6 77.2(2) . . ?
O26 Ti3 Ti6 120.0(2) . . ?
O5 Ti3 Ti6 35.46(19) . . ?
O9 Ti3 Ti5 143.0(2) . . ?
O1 Ti3 Ti5 41.63(19) . . ?
O3 Ti3 Ti5 96.0(2) . . ?
O25 Ti3 Ti5 115.4(2) . . ?
O26 Ti3 Ti5 77.5(2) . . ?
O5 Ti3 Ti5 36.48(19) . . ?
Ti6 Ti3 Ti5 66.94(7) . . ?
O30 Ti4 O4 102.2(3) . . ?
O30 Ti4 O6 100.8(3) . . ?
O4 Ti4 O6 101.9(3) . . ?
O30 Ti4 O18 93.1(4) . . ?
O4 Ti4 O18 88.6(3) . . ?
O6 Ti4 O18 160.3(3) . . ?
O30 Ti4 O29 92.3(3) . . ?
O4 Ti4 O29 160.0(3) . . ?
O6 Ti4 O29 88.6(3) . . ?
O18 Ti4 O29 76.9(3) . . ?
O30 Ti4 O2 179.3(3) . . ?
O4 Ti4 O2 78.5(3) . . ?
O6 Ti4 O2 78.8(3) . . ?
O18 Ti4 O2 87.2(3) . . ?
O29 Ti4 O2 87.1(3) . . ?
O30 Ti4 Ti2 142.7(3) . . ?
O4 Ti4 Ti2 98.5(2) . . ?
O6 Ti4 Ti2 44.15(19) . . ?
O18 Ti4 Ti2 118.3(2) . . ?
O29 Ti4 Ti2 77.1(2) . . ?
O2 Ti4 Ti2 36.78(18) . . ?
O30 Ti4 Ti1 144.7(3) . . ?
O4 Ti4 Ti1 44.8(2) . . ?
O6 Ti4 Ti1 98.8(2) . . ?
O18 Ti4 Ti1 76.8(2) . . ?
O29 Ti4 Ti1 117.2(2) . . ?
O2 Ti4 Ti1 35.94(18) . . ?
Ti2 Ti4 Ti1 67.60(7) . . ?
O31 Ti5 O4 102.5(3) . . ?
O31 Ti5 O5 99.0(4) . . ?
O4 Ti5 O5 101.7(3) . . ?
O31 Ti5 O21 95.3(4) . . ?
O4 Ti5 O21 88.9(3) . . ?
O5 Ti5 O21 159.8(3) . . ?
O31 Ti5 O27 92.6(3) . . ?
O4 Ti5 O27 160.9(3) . . ?
O5 Ti5 O27 87.3(3) . . ?
O21 Ti5 O27 77.9(3) . . ?
O31 Ti5 O1 177.0(3) . . ?
O4 Ti5 O1 79.0(3) . . ?
O5 Ti5 O1 78.1(3) . . ?
O21 Ti5 O1 87.3(3) . . ?
O27 Ti5 O1 86.5(3) . . ?
O31 Ti5 Ti1 145.7(3) . . ?
O4 Ti5 Ti1 44.9(2) . . ?
O5 Ti5 Ti1 98.5(2) . . ?
O21 Ti5 Ti1 76.9(2) . . ?
O27 Ti5 Ti1 117.5(2) . . ?
O1 Ti5 Ti1 36.39(17) . . ?
O31 Ti5 Ti3 141.5(3) . . ?
O4 Ti5 Ti3 98.5(2) . . ?
O5 Ti5 Ti3 44.8(2) . . ?
O21 Ti5 Ti3 117.2(2) . . ?
O27 Ti5 Ti3 75.9(2) . . ?
O1 Ti5 Ti3 35.56(17) . . ?
Ti1 Ti5 Ti3 67.06(7) . . ?
O32 Ti6 O5 103.8(3) . . ?
O32 Ti6 O6 99.6(3) . . ?
O5 Ti6 O6 102.1(3) . . ?
O32 Ti6 O24 92.7(4) . . ?
O5 Ti6 O24 87.1(4) . . ?
O6 Ti6 O24 162.3(3) . . ?
O32 Ti6 O22 92.0(4) . . ?
O5 Ti6 O22 159.0(3) . . ?
O6 Ti6 O22 88.5(3) . . ?
O24 Ti6 O22 78.4(4) . . ?
O32 Ti6 O3 177.5(3) . . ?
O5 Ti6 O3 78.4(3) . . ?
O6 Ti6 O3 78.8(3) . . ?
O24 Ti6 O3 88.3(3) . . ?
O22 Ti6 O3 86.1(3) . . ?
O32 Ti6 Ti2 141.4(3) . . ?
O5 Ti6 Ti2 98.3(2) . . ?
O6 Ti6 Ti2 44.36(19) . . ?
O24 Ti6 Ti2 119.8(2) . . ?
O22 Ti6 Ti2 76.6(2) . . ?
O3 Ti6 Ti2 36.52(18) . . ?
O32 Ti6 Ti3 146.7(3) . . ?
O5 Ti6 Ti3 44.8(2) . . ?
O6 Ti6 Ti3 98.5(2) . . ?
O24 Ti6 Ti3 77.2(3) . . ?
O22 Ti6 Ti3 116.2(2) . . ?
O3 Ti6 Ti3 35.75(18) . . ?
Ti2 Ti6 Ti3 67.00(7) . . ?
O34 Ti7 O7 99.7(3) . . ?
O34 Ti7 O35 99.4(3) . . ?
O7 Ti7 O35 96.8(3) . . ?
O34 Ti7 O16 90.4(3) . . ?
O7 Ti7 O16 89.8(3) . . ?
O35 Ti7 O16 167.1(3) . . ?
O34 Ti7 O15 89.6(3) . . ?
O7 Ti7 O15 169.8(3) . . ?
O35 Ti7 O15 85.7(3) . . ?
O16 Ti7 O15 86.0(3) . . ?
O34 Ti7 O10 171.4(3) . . ?
O7 Ti7 O10 88.7(3) . . ?
O35 Ti7 O10 78.2(3) . . ?
O16 Ti7 O10 91.0(3) . . ?
O15 Ti7 O10 82.0(3) . . ?
O34 Ti7 Ti9 135.2(3) . . ?
O7 Ti7 Ti9 98.0(2) . . ?
O35 Ti7 Ti9 37.6(2) . . ?
O16 Ti7 Ti9 130.5(2) . . ?
O15 Ti7 Ti9 77.8(2) . . ?
O10 Ti7 Ti9 40.96(16) . . ?
O10 Ti8 O8 100.6(3) . . ?
O10 Ti8 O11 99.2(3) . . ?
O8 Ti8 O11 95.3(3) . . ?
O10 Ti8 O12 94.0(3) . 2_767 ?
O8 Ti8 O12 163.2(3) . 2_767 ?
O11 Ti8 O12 90.5(3) . 2_767 ?
O10 Ti8 O17 98.9(3) . . ?
O8 Ti8 O17 85.6(3) . . ?
O11 Ti8 O17 161.4(3) . . ?
O12 Ti8 O17 84.0(3) 2_767 . ?
O10 Ti8 O33 174.3(3) . . ?
O8 Ti8 O33 84.9(3) . . ?
O11 Ti8 O33 79.1(3) . . ?
O12 Ti8 O33 80.7(3) 2_767 . ?
O17 Ti8 O33 82.5(3) . . ?
O36 Ti9 O9 95.9(3) . . ?
O36 Ti9 O13 93.6(3) . . ?
O9 Ti9 O13 97.8(3) . . ?
O36 Ti9 O35 98.0(3) . . ?
O9 Ti9 O35 94.2(3) . . ?
O13 Ti9 O35 162.3(3) . . ?
O36 Ti9 O10 174.4(3) . . ?
O9 Ti9 O10 87.5(3) . . ?
O13 Ti9 O10 90.3(3) . . ?
O35 Ti9 O10 77.2(3) . . ?
O36 Ti9 O14 93.9(3) . . ?
O9 Ti9 O14 170.1(3) . . ?
O13 Ti9 O14 82.7(3) . . ?
O35 Ti9 O14 83.3(3) . . ?
O10 Ti9 O14 82.6(3) . . ?
O36 Ti9 Ti7 133.8(2) . . ?
O9 Ti9 Ti7 95.5(2) . . ?
O13 Ti9 Ti7 128.7(2) . . ?
O35 Ti9 Ti7 36.5(2) . . ?
O10 Ti9 Ti7 41.12(17) . . ?
O14 Ti9 Ti7 76.8(2) . . ?
O12 P O13 112.1(4) . . ?
O12 P O11 111.4(4) . . ?
O13 P O11 109.5(4) . . ?
O12 P C6 107.9(4) . . ?
O13 P C6 106.3(4) . . ?
O11 P C6 109.5(4) . . ?
Ti3 O1 Ti1 133.8(3) . . ?
Ti3 O1 Ti5 102.8(3) . . ?
Ti1 O1 Ti5 101.2(3) . . ?
Ti1 O2 Ti2 133.6(4) . . ?
Ti1 O2 Ti4 102.3(3) . . ?
Ti2 O2 Ti4 100.9(3) . . ?
Ti2 O3 Ti3 132.4(4) . . ?
Ti2 O3 Ti6 101.2(3) . . ?
Ti3 O3 Ti6 103.0(3) . . ?
Ti5 O4 Ti4 136.0(4) . . ?
Ti5 O4 Ti1 99.0(3) . . ?
Ti4 O4 Ti1 99.0(3) . . ?
Ti6 O5 Ti5 135.9(4) . . ?
Ti6 O5 Ti3 99.7(3) . . ?
Ti5 O5 Ti3 98.8(3) . . ?
Ti6 O6 Ti4 135.1(4) . . ?
Ti6 O6 Ti2 99.0(3) . . ?
Ti4 O6 Ti2 98.8(3) . . ?
Ti1 O7 Ti7 167.8(4) . . ?
Ti2 O8 Ti8 165.9(4) . . ?
Ti3 O9 Ti9 165.7(4) . . ?
Ti8 O10 Ti9 134.6(3) . . ?
Ti8 O10 Ti7 127.4(3) . . ?
Ti9 O10 Ti7 97.9(2) . . ?
P O11 Ti8 138.4(4) . . ?
P O12 Ti8 144.9(4) . 2_767 ?
P O13 Ti9 144.2(4) . . ?
C28 O14 Ti9 130.2(7) . . ?
C28 O15 Ti7 130.2(7) . . ?
C25 O16 Ti7 129.9(7) . . ?
C25 O17 Ti8 128.0(7) . . ?
C22 O18 Ti4 129.6(8) . . ?
C22 O19 Ti1 129.5(8) . . ?
C19 O20 Ti1 131.3(8) . . ?
C19 O21 Ti5 131.4(7) . . ?
C9 O22 Ti6 130.1(9) . . ?
C9 O23 Ti2 130.9(9) . . ?
C13 O24 Ti6 128.7(8) . . ?
C13 O25 Ti3 129.7(8) . . ?
C16 O26 Ti3 128.8(8) . . ?
C16 O27 Ti5 130.2(7) . . ?
C10 O28 Ti2 128.6(8) . . ?
C10 O29 Ti4 128.4(7) . . ?
C38 O30 Ti4 161.2(13) . . ?
C35 O31 Ti5 154.8(13) . . ?
C41 O32 Ti6 154.1(15) . . ?
C44 O33 Ti8 127.4(7) . . ?
C33 O34 Ti7 152(2) . . ?
C50 O35 Ti7 130.4(6) . . ?
C50 O35 Ti9 123.1(6) . . ?
Ti7 O35 Ti9 105.9(3) . . ?
C47 O36 Ti9 142.2(10) . . ?
C6 C1 C2 119.5(12) . . ?
C3 C2 C1 118.9(14) . . ?
C4 C3 C2 123.5(14) . . ?
C3 C4 C5 116.0(15) . . ?
C6 C5 C4 122.4(13) . . ?
C1 C6 C5 119.3(10) . . ?
C1 C6 P 118.8(8) . . ?
C5 C6 P 121.9(8) . . ?
C7 C8 C9 117.4(19) . . ?
O22 C9 O23 124.2(13) . . ?
O22 C9 C8 121.3(14) . . ?
O23 C9 C8 114.1(14) . . ?
O28 C10 O29 126.8(12) . . ?
O28 C10 C11 118.3(12) . . ?
O29 C10 C11 114.8(12) . . ?
C12 C11 C10 114.9(14) . . ?
O24 C13 O25 125.7(12) . . ?
O24 C13 C14 120.0(13) . . ?
O25 C13 C14 114.2(14) . . ?
C15 C14 C13 122.5(17) . . ?
O27 C16 O26 126.5(11) . . ?
O27 C16 C17 117.5(11) . . ?
O26 C16 C17 115.9(12) . . ?
C18 C17 C16 115.1(14) . . ?
O20 C19 O21 122.9(11) . . ?
O20 C19 C20 118.6(13) . . ?
O21 C19 C20 118.5(12) . . ?
C21 C20 C19 120.4(13) . . ?
O19 C22 O18 125.8(11) . . ?
O19 C22 C23 119.5(14) . . ?
O18 C22 C23 114.7(12) . . ?
C22 C23 C24 115.0(12) . . ?
O16 C25 O17 124.6(10) . . ?
O16 C25 C26 117.6(13) . . ?
O17 C25 C26 117.7(13) . . ?
C27 C26 C25 113.7(17) . . ?
O14 C28 O15 124.9(10) . . ?
O14 C28 C29 119.3(10) . . ?
O15 C28 C29 115.8(10) . . ?
C28 C29 C30 117.5(11) . . ?
C33 C31 C32 36.1(19) . . ?
C33 C32 C31 51(3) . . ?
C33 C32 C33' 34(3) . . ?
C31 C32 C33' 71(2) . . ?
C33 C33' C32 31(3) . . ?
C32 C33 C33' 115(5) . . ?
C32 C33 O34 107(5) . . ?
C33' C33 O34 126(4) . . ?
C32 C33 C31 93(4) . . ?
C33' C33 C31 112(5) . . ?
O34 C33 C31 99(3) . . ?
O31 C35 C36 117(2) . . ?
O31 C35 C34 115(2) . . ?
C36 C35 C34 119(2) . . ?
O30 C38 C37 115(2) . . ?
O30 C38 C39 113.4(18) . . ?
C37 C38 C39 115(2) . . ?
C42 C41 C40 118(2) . . ?
C42 C41 O32 124(3) . . ?
C40 C41 O32 117(3) . . ?
O33 C44 C45 106.6(12) . . ?
O33 C44 C43 108.6(12) . . ?
C45 C44 C43 119.2(14) . . ?
C48 C47 C46 124.6(16) . . ?
C48 C47 O36 113.9(17) . . ?
C46 C47 O36 116.2(14) . . ?
C49 C50 O35 110.4(10) . . ?
C49 C50 C51 124.4(12) . . ?
O35 C50 C51 110.8(9) . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.101

