# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1417634'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2015-10-14 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            'C216 H288 O108 Ti26'
_chemical_formula_weight         5857.08
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.9224(15)
_cell_length_b                   25.9224(15)
_cell_length_c                   41.590(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27947(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    45877
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             12060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.780
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8729
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47613
_diffrn_reflns_av_unetI/netI     0.1122
_diffrn_reflns_av_R_equivalents  0.1486
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         3.014
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             12061
_reflns_number_gt                8389
_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0010P)²+180.0000P] 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         12061
_refine_ls_number_parameters     810
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1167
_refine_ls_wR_factor_ref         0.1873
_refine_ls_wR_factor_gt          0.1693
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.162
_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 0.43060(6) 0.50140(6) 0.12915(4) 0.0623(5) Uani 1 1 d . . . . .
Ti2 Ti 0.44412(5) 0.63030(5) 0.13540(3) 0.0416(3) Uani 1 1 d . . . . .
Ti3 Ti 0.51075(5) 0.67867(5) 0.06672(3) 0.0403(3) Uani 1 1 d . . . . .
Ti4 Ti 0.5000 0.7500 0.1250 0.0348(6) Uani 1 4 d S T P . .
Ti5 Ti 0.23791(6) 0.14883(7) 0.12848(5) 0.0729(5) Uani 1 1 d . . . . .
Ti6 Ti 0.12717(5) 0.21537(6) 0.13728(4) 0.0506(4) Uani 1 1 d . . . . .
Ti7 Ti 0.0000 0.2500 0.1250 0.0446(7) Uani 1 4 d S T P . .
Ti8 Ti -0.05230(5) 0.20069(5) 0.18284(4) 0.0498(4) Uani 1 1 d . . . . .
O1 O 0.4913(2) 0.5172(2) 0.16385(14) 0.0644(16) Uani 1 1 d . . . . .
O2 O 0.50234(18) 0.60247(17) 0.16216(12) 0.0467(13) Uani 1 1 d . . . . .
O3 O 0.39188(18) 0.64395(18) 0.09973(13) 0.0477(13) Uani 1 1 d . . . . .
O4 O 0.43465(18) 0.6712(2) 0.05587(12) 0.0491(13) Uani 1 1 d . . . . .
O5 O 0.5104(2) 0.60104(19) 0.06372(13) 0.0530(14) Uani 1 1 d . . . . .
O6 O 0.4699(2) 0.56320(18) 0.10419(13) 0.0506(13) Uani 1 1 d . . . . .
O7 O 0.4819(3) 0.4598(2) 0.10918(17) 0.0772(19) Uani 1 1 d . . . . .
O8 O 0.40118(19) 0.56864(18) 0.14630(13) 0.0521(14) Uani 1 1 d . . . . .
O9 O 0.3837(3) 0.4954(2) 0.09786(17) 0.089(2) Uani 1 1 d . . . . .
O10 O 0.4061(3) 0.4558(2) 0.15728(17) 0.083(2) Uani 1 1 d . U . . .
O11 O 0.42182(18) 0.67110(17) 0.16508(11) 0.0430(12) Uani 1 1 d . . . . .
O12 O 0.48906(16) 0.67729(15) 0.11473(10) 0.0328(10) Uani 1 1 d . . . . .
O13 O 0.5308(2) 0.6876(2) 0.02672(12) 0.0522(14) Uani 1 1 d . . . . .
O14 O 0.5000 0.7500 0.07722(15) 0.0371(15) Uani 1 2 d S T P . .
O15 O 0.0008(2) 0.1437(2) 0.19123(13) 0.0604(15) Uani 1 1 d . . . . .
O16 O 0.0166(2) 0.09818(19) 0.14617(14) 0.0541(14) Uani 1 1 d . . . . .
O17 O 0.1118(2) 0.1492(2) 0.16002(14) 0.0593(15) Uani 1 1 d . . . . .
O18 O 0.1846(2) 0.1017(2) 0.15874(16) 0.0743(18) Uani 1 1 d . . . . .
O19 O 0.1061(2) 0.1454(2) 0.06540(14) 0.0638(16) Uani 1 1 d . . . . .
O20 O 0.1672(2) 0.1579(2) 0.10276(14) 0.0612(15) Uani 1 1 d . . . . .
O21 O 0.2436(2) 0.0875(3) 0.10270(18) 0.088(2) Uani 1 1 d . . . . .
O22 O 0.2881(3) 0.1316(3) 0.15499(18) 0.095(2) Uani 1 1 d . . . . .
O23 O 0.2716(3) 0.1908(3) 0.1023(2) 0.103(2) Uani 1 1 d . . . . .
O24 O 0.2011(2) 0.2072(2) 0.15073(15) 0.0651(16) Uani 1 1 d . . . . .
O25 O 0.06281(17) 0.21180(18) 0.11563(11) 0.0456(12) Uani 1 1 d . . . . .
O26 O 0.10823(19) 0.25668(19) 0.16774(12) 0.0527(13) Uani 1 1 d . . . . .
O27 O 0.0000 0.2500 0.07698(16) 0.0457(17) Uani 1 2 d S T P . .
O28 O -0.0595(2) 0.2139(2) 0.22412(13) 0.0635(16) Uani 1 1 d . . . . .
C1 C 0.3045(3) 0.6919(3) 0.05536(19) 0.0481(19) Uani 1 1 d . . . . .
C2 C 0.2607(3) 0.6860(3) 0.0363(2) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.2326 0.7078 0.0393 0.077 Uiso 1 1 calc R U . . .
C3 C 0.2584(4) 0.6489(4) 0.0132(2) 0.080(3) Uani 1 1 d . . . . .
H3 H 0.2295 0.6466 0.0001 0.096 Uiso 1 1 calc R U . . .
C4 C 0.2980(4) 0.6151(4) 0.0092(2) 0.087(3) Uani 1 1 d . . . . .
H4 H 0.2953 0.5889 -0.0061 0.104 Uiso 1 1 calc R U . . .
C5 C 0.3418(4) 0.6195(4) 0.0275(2) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.3691 0.5968 0.0243 0.095 Uiso 1 1 calc R U . . .
C6 C 0.3458(3) 0.6577(3) 0.05092(19) 0.052(2) Uani 1 1 d . . . . .
C7 C 0.5147(3) 0.5576(3) 0.17180(19) 0.0479(19) Uani 1 1 d . . . . .
C8 C 0.3945(3) 0.6590(3) 0.0714(2) 0.0431(18) Uani 1 1 d . . . . .
C9 C 0.5159(4) 0.5118(3) 0.0659(2) 0.068(3) Uani 1 1 d . . . . .
C10 C 0.5456(5) 0.5121(4) 0.0388(3) 0.113(5) Uani 1 1 d . . . . .
H10 H 0.5521 0.5435 0.0288 0.135 Uiso 1 1 calc R U . . .
C11 C 0.5664(7) 0.4674(5) 0.0257(4) 0.173(8) Uani 1 1 d . . . . .
H11 H 0.5848 0.4687 0.0066 0.208 Uiso 1 1 calc R U . . .
C12 C 0.5594(7) 0.4210(5) 0.0416(4) 0.171(8) Uani 1 1 d . . . . .
H12 H 0.5733 0.3907 0.0332 0.205 Uiso 1 1 calc R U . . .
C13 C 0.5321(5) 0.4198(4) 0.0697(3) 0.115(4) Uani 1 1 d . . . . .
H13 H 0.5288 0.3886 0.0806 0.138 Uiso 1 1 calc R U . . .
C14 C 0.5084(4) 0.4647(4) 0.0830(3) 0.072(3) Uani 1 1 d . . . . .
C15 C 0.4979(3) 0.5612(3) 0.0786(2) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.3509(3) 0.5671(3) 0.1626(2) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.3369 0.5323 0.1597 0.078 Uiso 1 1 calc R U . . .
C17 C 0.3137(4) 0.6037(4) 0.1475(3) 0.100(4) Uani 1 1 d . . . . .
H17A H 0.3275 0.6380 0.1484 0.150 Uiso 1 1 calc R U . . .
H17B H 0.2816 0.6025 0.1590 0.150 Uiso 1 1 calc R U . . .
H17C H 0.3082 0.5940 0.1255 0.150 Uiso 1 1 calc R U . . .
C18 C 0.3591(4) 0.5744(4) 0.1973(3) 0.098(4) Uani 1 1 d . . . . .
H18A H 0.3863 0.5520 0.2044 0.146 Uiso 1 1 calc R U . . .
H18B H 0.3280 0.5662 0.2087 0.146 Uiso 1 1 calc R U . . .
H18C H 0.3684 0.6096 0.2014 0.146 Uiso 1 1 calc R U . . .
C19 C 0.3479(10) 0.4656(12) 0.0825(6) 0.285(16) Uani 1 1 d . . . . .
H19 H 0.3648 0.4321 0.0851 0.342 Uiso 1 1 calc R U . . .
C20 C 0.3013(10) 0.4542(15) 0.0978(8) 0.35(2) Uani 1 1 d . U . . .
C21 C 0.3502(13) 0.4689(11) 0.0507(5) 0.33(2) Uani 1 1 d . . . . .
C22 C 0.4131(9) 0.4195(7) 0.1811(5) 0.187(6) Uani 1 1 d . U . . .
H22 H 0.4202 0.4425 0.1993 0.225 Uiso 1 1 calc R U . . .
C23 C 0.3670(9) 0.3991(8) 0.1912(6) 0.276(11) Uani 1 1 d . U . . .
H23A H 0.3439 0.4265 0.1969 0.413 Uiso 1 1 calc R U . . .
H23B H 0.3728 0.3774 0.2095 0.413 Uiso 1 1 calc R U . . .
H23C H 0.3522 0.3790 0.1741 0.413 Uiso 1 1 calc R U . . .
C24 C 0.4586(9) 0.3888(9) 0.1820(6) 0.270(11) Uani 1 1 d . U . . .
H24A H 0.4548 0.3623 0.1979 0.405 Uiso 1 1 calc R U . . .
H24B H 0.4876 0.4102 0.1874 0.405 Uiso 1 1 calc R U . . .
H24C H 0.4641 0.3733 0.1613 0.405 Uiso 1 1 calc R U . . .
C25 C 0.5584(6) 0.6976(7) -0.0005(3) 0.137(6) Uani 1 1 d . . . . .
H25 H 0.5357 0.7229 -0.0109 0.165 Uiso 1 1 calc R U . . .
C26 C 0.5591(13) 0.6612(14) -0.0228(6) 0.43(3) Uani 1 1 d . U . . .
C27 C 0.6016(7) 0.7263(7) 0.0030(4) 0.208(10) Uani 1 1 d . . . . .
H27A H 0.6312 0.7040 0.0034 0.311 Uiso 1 1 calc R U . . .
H27B H 0.5998 0.7454 0.0227 0.311 Uiso 1 1 calc R U . . .
H27C H 0.6045 0.7498 -0.0148 0.311 Uiso 1 1 calc R U . . .
C31 C 0.0604(3) 0.0739(3) 0.1937(2) 0.057(2) Uani 1 1 d . . . . .
C32 C 0.0358(4) 0.0406(4) 0.2156(2) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.0003 0.0421 0.2187 0.094 Uiso 1 1 calc R U . . .
C33 C 0.0660(5) 0.0055(4) 0.2323(3) 0.102(4) Uani 1 1 d . . . . .
H33 H 0.0507 -0.0169 0.2469 0.122 Uiso 1 1 calc R U . . .
C34 C 0.1174(5) 0.0034(4) 0.2274(3) 0.100(4) Uani 1 1 d . . . . .
H34 H 0.1368 -0.0211 0.2383 0.119 Uiso 1 1 calc R U . . .
C35 C 0.1424(4) 0.0372(4) 0.2063(2) 0.075(3) Uani 1 1 d . . . . .
H35 H 0.1780 0.0359 0.2036 0.090 Uiso 1 1 calc R U . . .
C36 C 0.1128(3) 0.0725(3) 0.1895(2) 0.059(2) Uani 1 1 d . . . . .
C37 C 0.0237(3) 0.1095(3) 0.1759(2) 0.060(2) Uani 1 1 d . . . . .
C38 C 0.1389(4) 0.1103(4) 0.1673(2) 0.064(2) Uani 1 1 d . . . . .
C39 C 0.1762(3) 0.0887(3) 0.0648(2) 0.061(2) Uani 1 1 d . . . . .
C40 C 0.1551(4) 0.0650(4) 0.0382(3) 0.087(3) Uani 1 1 d . . . . .
H40 H 0.1242 0.0772 0.0299 0.104 Uiso 1 1 calc R U . . .
C41 C 0.1792(5) 0.0229(4) 0.0233(3) 0.113(4) Uani 1 1 d . . . . .
H41 H 0.1648 0.0078 0.0051 0.135 Uiso 1 1 calc R U . . .
C42 C 0.2252(5) 0.0040(5) 0.0362(4) 0.113(4) Uani 1 1 d . . . . .
H42 H 0.2415 -0.0242 0.0269 0.135 Uiso 1 1 calc R U . . .
C43 C 0.2452(4) 0.0262(4) 0.0617(3) 0.096(4) Uani 1 1 d . . . . .
H43 H 0.2761 0.0137 0.0700 0.116 Uiso 1 1 calc R U . . .
C44 C 0.2213(4) 0.0685(4) 0.0768(2) 0.069(3) Uani 1 1 d . . . . .
C45 C 0.1486(3) 0.1328(3) 0.0788(2) 0.056(2) Uani 1 1 d . . . . .
C46 C 0.3235(8) 0.0988(8) 0.1698(6) 0.225(9) Uani 1 1 d D U . . .
H46 H 0.3344 0.1141 0.1903 0.270 Uiso 1 1 calc R U . . .
C47 C 0.3671(7) 0.0890(8) 0.1510(5) 0.222(9) Uani 1 1 d . U . . .
H47A H 0.3740 0.1184 0.1376 0.333 Uiso 1 1 calc R U . . .
H47B H 0.3610 0.0594 0.1377 0.333 Uiso 1 1 calc R U . . .
H47C H 0.3962 0.0826 0.1647 0.333 Uiso 1 1 calc R U . . .
C48 C 0.3021(9) 0.0475(9) 0.1760(7) 0.295(12) Uani 1 1 d D U . . .
H48A H 0.2910 0.0453 0.1979 0.443 Uiso 1 1 calc R U . . .
H48B H 0.3281 0.0218 0.1720 0.443 Uiso 1 1 calc R U . . .
H48C H 0.2732 0.0416 0.1620 0.443 Uiso 1 1 calc R U . . .
C49 C 0.3205(7) 0.2062(8) 0.0916(6) 0.200(10) Uani 1 1 d . . . . .
H49 H 0.3419 0.1972 0.1102 0.240 Uiso 1 1 calc R U . . .
C50 C 0.3431(7) 0.1787(7) 0.0685(5) 0.210(10) Uani 1 1 d . . . . .
H50A H 0.3373 0.1426 0.0724 0.315 Uiso 1 1 calc R U . . .
H50B H 0.3795 0.1855 0.0685 0.315 Uiso 1 1 calc R U . . .
H50C H 0.3287 0.1880 0.0481 0.315 Uiso 1 1 calc R U . . .
C51 C 0.3268(6) 0.2621(7) 0.0908(4) 0.184(8) Uani 1 1 d . . . . .
H51A H 0.3090 0.2758 0.0725 0.277 Uiso 1 1 calc R U . . .
H51B H 0.3628 0.2704 0.0893 0.277 Uiso 1 1 calc R U . . .
H51C H 0.3128 0.2768 0.1101 0.277 Uiso 1 1 calc R U . . .
C52 C 0.2313(5) 0.2391(6) 0.1741(4) 0.135(6) Uani 1 1 d . U . . .
H52 H 0.2671 0.2286 0.1700 0.162 Uiso 1 1 calc R U . . .
C53 C 0.2216(7) 0.2195(10) 0.2065(4) 0.240(12) Uani 1 1 d . . . . .
H53A H 0.1890 0.2019 0.2070 0.360 Uiso 1 1 calc R U . . .
H53B H 0.2209 0.2478 0.2214 0.360 Uiso 1 1 calc R U . . .
H53C H 0.2486 0.1960 0.2125 0.360 Uiso 1 1 calc R U . . .
C54 C 0.2300(6) 0.2945(6) 0.1625(5) 0.174(7) Uani 1 1 d . U . . .
H54A H 0.2097 0.2966 0.1432 0.260 Uiso 1 1 calc R U . . .
H54B H 0.2645 0.3060 0.1581 0.260 Uiso 1 1 calc R U . . .
H54C H 0.2149 0.3160 0.1787 0.260 Uiso 1 1 calc R U . . .
C55 C -0.0758(11) 0.2206(12) 0.2553(5) 0.236(9) Uani 1 1 d . U . . .
C56 C -0.0921(13) 0.2873(15) 0.2512(10) 0.37(2) Uani 1 1 d . U . . .
C57 C -0.105(2) 0.221(2) 0.2741(8) 0.229(17) Uani 0.49(3) 1 d . U P A 1
C57' C -0.0601(17) 0.160(2) 0.2702(6) 0.224(15) Uani 0.51(3) 1 d . U P A 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 O10 1.780(6) . ?
Ti1 O9 1.787(7) . ?
Ti1 O7 1.903(6) . ?
Ti1 O8 2.032(5) . ?
Ti1 O6 2.164(5) . ?
Ti1 O1 2.174(6) . ?
Ti1 Ti2 3.3697(19) . ?
Ti2 O11 1.725(5) . ?
Ti2 O12 1.892(4) . ?
Ti2 O8 2.000(5) . ?
Ti2 O2 2.009(5) . ?
Ti2 O3 2.039(5) . ?
Ti2 O6 2.271(5) . ?
Ti3 O13 1.758(5) . ?
Ti3 O14 1.9202(19) . ?
Ti3 O11 1.930(5) 12_766 ?
Ti3 O5 2.016(5) . ?
Ti3 O4 2.033(5) . ?
Ti3 O12 2.075(4) . ?
Ti3 Ti4 3.0613(13) . ?
Ti4 O12 1.953(4) . ?
Ti4 O12 1.953(4) 12_766 ?
Ti4 O12 1.953(4) 7_564 ?
Ti4 O12 1.953(4) 14_565 ?
Ti4 O14 1.987(6) . ?
Ti4 O14 1.987(6) 14_565 ?
Ti4 Ti3 3.0613(13) 12_766 ?
Ti4 Ti3 3.0613(13) 7_564 ?
Ti4 Ti3 3.0613(13) 14_565 ?
Ti5 O22 1.763(7) . ?
Ti5 O23 1.771(8) . ?
Ti5 O21 1.923(7) . ?
Ti5 O24 2.015(6) . ?
Ti5 O20 2.136(6) . ?
Ti5 O18 2.232(6) . ?
Ti5 Ti6 3.369(2) . ?
Ti6 O26 1.730(5) . ?
Ti6 O25 1.898(5) . ?
Ti6 O17 1.998(5) . ?
Ti6 O24 2.007(5) . ?
Ti6 O16 2.026(5) 12_666 ?
Ti6 O20 2.314(6) . ?
Ti7 O25 1.945(5) . ?
Ti7 O25 1.945(5) 12_666 ?
Ti7 O25 1.945(5) 14 ?
Ti7 O25 1.945(5) 7_454 ?
Ti7 O27 1.997(7) . ?
Ti7 O27 1.997(7) 14 ?
Ti7 Ti8 3.0428(14) . ?
Ti7 Ti8 3.0428(14) 7_454 ?
Ti7 Ti8 3.0428(14) 12_666 ?
Ti7 Ti8 3.0428(14) 14 ?
Ti8 O28 1.761(6) . ?
Ti8 O27 1.908(2) 14 ?
Ti8 O26 1.928(5) 7_454 ?
Ti8 O19 2.002(5) 14 ?
Ti8 O15 2.049(6) . ?
Ti8 O25 2.078(5) 14 ?
O1 C7 1.254(9) . ?
O2 C7 1.272(8) . ?
O3 C8 1.245(9) . ?
O4 C8 1.264(8) . ?
O5 C15 1.247(9) . ?
O6 C15 1.290(9) . ?
O7 C14 1.292(11) . ?
O8 C16 1.470(9) . ?
O9 C19 1.366(16) . ?
O10 C22 1.379(17) . ?
O11 Ti3 1.930(5) 14_565 ?
O13 C25 1.364(12) . ?
O14 Ti3 1.9202(19) 7_564 ?
O15 C37 1.243(10) . ?
O16 C37 1.285(10) . ?
O16 Ti6 2.026(5) 14 ?
O17 C38 1.266(9) . ?
O18 C38 1.258(10) . ?
O19 C45 1.279(9) . ?
O19 Ti8 2.002(5) 12_666 ?
O20 C45 1.284(10) . ?
O21 C44 1.320(10) . ?
O22 C46 1.395(16) . ?
O23 C49 1.402(16) . ?
O24 C52 1.498(13) . ?
O25 Ti8 2.078(5) 12_666 ?
O26 Ti8 1.928(5) 7_454 ?
O27 Ti8 1.908(2) 12_666 ?
O27 Ti8 1.908(2) 14 ?
O28 C55 1.373(19) . ?
C1 C2 1.394(10) . ?
C1 C6 1.402(10) . ?
C1 C7 1.473(10) 14_565 ?
C2 C3 1.359(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(11) . ?
C5 H5 0.9300 . ?
C6 C8 1.522(10) . ?
C7 C1 1.473(10) 12_766 ?
C9 C10 1.364(13) . ?
C9 C14 1.425(12) . ?
C9 C15 1.461(11) . ?
C10 C11 1.391(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.369(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.429(13) . ?
C13 H13 0.9300 . ?
C16 C18 1.470(13) . ?
C16 C17 1.490(12) . ?
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 C21 1.33(3) . ?
C19 C20 1.40(3) . ?
C19 H19 0.9800 . ?
C22 C23 1.37(2) . ?
C22 C24 1.42(2) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.32(2) . ?
C25 C27 1.351(16) . ?
C25 H25 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C31 C36 1.371(11) . ?
C31 C32 1.407(11) . ?
C31 C37 1.516(11) . ?
C32 C33 1.388(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.348(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.398(13) . ?
C34 H34 0.9300 . ?
C35 C36 1.383(11) . ?
C35 H35 0.9300 . ?
C36 C38 1.507(11) . ?
C39 C44 1.375(12) . ?
C39 C40 1.378(13) . ?
C39 C45 1.468(11) . ?
C40 C41 1.400(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.396(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.312(15) . ?
C42 H42 0.9300 . ?
C43 C44 1.406(13) . ?
C43 H43 0.9300 . ?
C46 C47 1.40(2) . ?
C46 C48 1.464(17) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.33(2) . ?
C49 C51 1.457(19) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.46(2) . ?
C52 C54 1.517(18) . ?
C52 H52 0.9800 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C57 1.09(3) . ?
C55 C57' 1.74(5) . ?
C55 C56 1.79(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Ti1 O9 100.2(3) . . ?
O10 Ti1 O7 99.2(3) . . ?
O9 Ti1 O7 96.2(3) . . ?
O10 Ti1 O8 101.8(3) . . ?
O9 Ti1 O8 94.3(3) . . ?
O7 Ti1 O8 154.4(2) . . ?
O10 Ti1 O6 167.1(3) . . ?
O9 Ti1 O6 92.0(3) . . ?
O7 Ti1 O6 83.2(2) . . ?
O8 Ti1 O6 73.15(19) . . ?
O10 Ti1 O1 87.0(3) . . ?
O9 Ti1 O1 172.7(3) . . ?
O7 Ti1 O1 83.7(3) . . ?
O8 Ti1 O1 82.9(2) . . ?
O6 Ti1 O1 80.7(2) . . ?
O10 Ti1 Ti2 130.1(2) . . ?
O9 Ti1 Ti2 102.3(2) . . ?
O7 Ti1 Ti2 121.52(19) . . ?
O8 Ti1 Ti2 33.00(14) . . ?
O6 Ti1 Ti2 41.75(14) . . ?
O1 Ti1 Ti2 71.71(15) . . ?
O11 Ti2 O12 97.9(2) . . ?
O11 Ti2 O8 98.1(2) . . ?
O12 Ti2 O8 163.8(2) . . ?
O11 Ti2 O2 94.3(2) . . ?
O12 Ti2 O2 91.16(19) . . ?
O8 Ti2 O2 90.3(2) . . ?
O11 Ti2 O3 101.0(2) . . ?
O12 Ti2 O3 88.1(2) . . ?
O8 Ti2 O3 86.2(2) . . ?
O2 Ti2 O3 164.6(2) . . ?
O11 Ti2 O6 167.7(2) . . ?
O12 Ti2 O6 92.98(18) . . ?
O8 Ti2 O6 71.4(2) . . ?
O2 Ti2 O6 79.7(2) . . ?
O3 Ti2 O6 85.0(2) . . ?
O11 Ti2 Ti1 128.92(16) . . ?
O12 Ti2 Ti1 131.86(14) . . ?
O8 Ti2 Ti1 33.60(15) . . ?
O2 Ti2 Ti1 76.39(14) . . ?
O3 Ti2 Ti1 92.69(14) . . ?
O6 Ti2 Ti1 39.39(13) . . ?
O13 Ti3 O14 97.5(2) . . ?
O13 Ti3 O11 96.5(2) . 12_766 ?
O14 Ti3 O11 97.60(17) . 12_766 ?
O13 Ti3 O5 94.3(2) . . ?
O14 Ti3 O5 167.0(2) . . ?
O11 Ti3 O5 86.3(2) 12_766 . ?
O13 Ti3 O4 95.1(2) . . ?
O14 Ti3 O4 90.09(16) . . ?
O11 Ti3 O4 165.1(2) 12_766 . ?
O5 Ti3 O4 83.5(2) . . ?
O13 Ti3 O12 173.2(2) . . ?
O14 Ti3 O12 76.0(2) . . ?
O11 Ti3 O12 82.47(19) 12_766 . ?
O5 Ti3 O12 92.36(19) . . ?
O4 Ti3 O12 87.08(19) . . ?
O13 Ti3 Ti4 134.14(18) . . ?
O14 Ti3 Ti4 39.21(18) . . ?
O11 Ti3 Ti4 80.12(14) 12_766 . ?
O5 Ti3 Ti4 130.65(16) . . ?
O4 Ti3 Ti4 98.34(15) . . ?
O12 Ti3 Ti4 39.08(11) . . ?
O12 Ti4 O12 92.74(5) . 12_766 ?
O12 Ti4 O12 154.7(2) . 7_564 ?
O12 Ti4 O12 92.74(5) 12_766 7_564 ?
O12 Ti4 O12 92.74(5) . 14_565 ?
O12 Ti4 O12 154.7(2) 12_766 14_565 ?
O12 Ti4 O12 92.74(5) 7_564 14_565 ?
O12 Ti4 O14 77.37(12) . . ?
O12 Ti4 O14 102.63(12) 12_766 . ?
O12 Ti4 O14 77.37(12) 7_564 . ?
O12 Ti4 O14 102.63(12) 14_565 . ?
O12 Ti4 O14 102.63(12) . 14_565 ?
O12 Ti4 O14 77.37(12) 12_766 14_565 ?
O12 Ti4 O14 102.63(12) 7_564 14_565 ?
O12 Ti4 O14 77.37(12) 14_565 14_565 ?
O14 Ti4 O14 180.0 . 14_565 ?
O12 Ti4 Ti3 110.41(13) . 12_766 ?
O12 Ti4 Ti3 42.04(12) 12_766 12_766 ?
O12 Ti4 Ti3 89.86(12) 7_564 12_766 ?
O12 Ti4 Ti3 113.36(13) 14_565 12_766 ?
O14 Ti4 Ti3 142.35(3) . 12_766 ?
O14 Ti4 Ti3 37.65(2) 14_565 12_766 ?
O12 Ti4 Ti3 113.36(13) . 7_564 ?
O12 Ti4 Ti3 110.40(13) 12_766 7_564 ?
O12 Ti4 Ti3 42.04(12) 7_564 7_564 ?
O12 Ti4 Ti3 89.86(12) 14_565 7_564 ?
O14 Ti4 Ti3 37.65(2) . 7_564 ?
O14 Ti4 Ti3 142.35(2) 14_565 7_564 ?
Ti3 Ti4 Ti3 128.82(3) 12_766 7_564 ?
O12 Ti4 Ti3 89.86(12) . 14_565 ?
O12 Ti4 Ti3 113.36(13) 12_766 14_565 ?
O12 Ti4 Ti3 110.40(13) 7_564 14_565 ?
O12 Ti4 Ti3 42.04(12) 14_565 14_565 ?
O14 Ti4 Ti3 142.35(2) . 14_565 ?
O14 Ti4 Ti3 37.65(2) 14_565 14_565 ?
Ti3 Ti4 Ti3 75.30(5) 12_766 14_565 ?
Ti3 Ti4 Ti3 128.82(3) 7_564 14_565 ?
O12 Ti4 Ti3 42.03(12) . . ?
O12 Ti4 Ti3 89.86(12) 12_766 . ?
O12 Ti4 Ti3 113.36(13) 7_564 . ?
O12 Ti4 Ti3 110.40(13) 14_565 . ?
O14 Ti4 Ti3 37.65(2) . . ?
O14 Ti4 Ti3 142.35(2) 14_565 . ?
Ti3 Ti4 Ti3 128.82(3) 12_766 . ?
Ti3 Ti4 Ti3 75.30(5) 7_564 . ?
Ti3 Ti4 Ti3 128.82(3) 14_565 . ?
O22 Ti5 O23 100.2(4) . . ?
O22 Ti5 O21 94.7(3) . . ?
O23 Ti5 O21 97.3(4) . . ?
O22 Ti5 O24 104.7(3) . . ?
O23 Ti5 O24 93.1(3) . . ?
O21 Ti5 O24 156.0(3) . . ?
O22 Ti5 O20 167.1(3) . . ?
O23 Ti5 O20 92.7(3) . . ?
O21 Ti5 O20 83.0(3) . . ?
O24 Ti5 O20 75.0(2) . . ?
O22 Ti5 O18 88.0(3) . . ?
O23 Ti5 O18 171.3(3) . . ?
O21 Ti5 O18 84.8(3) . . ?
O24 Ti5 O18 81.9(2) . . ?
O20 Ti5 O18 79.1(2) . . ?
O22 Ti5 Ti6 133.7(3) . . ?
O23 Ti5 Ti6 99.9(2) . . ?
O21 Ti5 Ti6 123.3(2) . . ?
O24 Ti5 Ti6 33.03(16) . . ?
O20 Ti5 Ti6 42.82(16) . . ?
O18 Ti5 Ti6 72.04(15) . . ?
O26 Ti6 O25 97.4(2) . . ?
O26 Ti6 O17 97.3(2) . . ?
O25 Ti6 O17 90.4(2) . . ?
O26 Ti6 O24 97.6(2) . . ?
O25 Ti6 O24 165.1(2) . . ?
O17 Ti6 O24 88.2(2) . . ?
O26 Ti6 O16 100.8(2) . 12_666 ?
O25 Ti6 O16 89.0(2) . 12_666 ?
O17 Ti6 O16 161.8(2) . 12_666 ?
O24 Ti6 O16 87.7(2) . 12_666 ?
O26 Ti6 O20 168.5(2) . . ?
O25 Ti6 O20 93.9(2) . . ?
O17 Ti6 O20 80.3(2) . . ?
O24 Ti6 O20 71.2(2) . . ?
O16 Ti6 O20 81.6(2) 12_666 . ?
O26 Ti6 Ti5 129.66(18) . . ?
O25 Ti6 Ti5 132.25(16) . . ?
O17 Ti6 Ti5 77.43(16) . . ?
O24 Ti6 Ti5 33.19(17) . . ?
O16 Ti6 Ti5 89.54(15) 12_666 . ?
O20 Ti6 Ti5 38.86(15) . . ?
O25 Ti7 O25 92.30(5) . 12_666 ?
O25 Ti7 O25 92.30(5) . 14 ?
O25 Ti7 O25 156.9(3) 12_666 14 ?
O25 Ti7 O25 156.9(3) . 7_454 ?
O25 Ti7 O25 92.30(5) 12_666 7_454 ?
O25 Ti7 O25 92.30(5) 14 7_454 ?
O25 Ti7 O27 78.44(14) . . ?
O25 Ti7 O27 101.56(14) 12_666 . ?
O25 Ti7 O27 101.56(14) 14 . ?
O25 Ti7 O27 78.44(14) 7_454 . ?
O25 Ti7 O27 101.56(14) . 14 ?
O25 Ti7 O27 78.44(14) 12_666 14 ?
O25 Ti7 O27 78.44(14) 14 14 ?
O25 Ti7 O27 101.56(14) 7_454 14 ?
O27 Ti7 O27 180.0 . 14 ?
O25 Ti7 Ti8 108.51(14) . . ?
O25 Ti7 Ti8 114.84(14) 12_666 . ?
O25 Ti7 Ti8 42.53(14) 14 . ?
O25 Ti7 Ti8 89.96(14) 7_454 . ?
O27 Ti7 Ti8 142.24(3) . . ?
O27 Ti7 Ti8 37.76(3) 14 . ?
O25 Ti7 Ti8 89.96(14) . 7_454 ?
O25 Ti7 Ti8 42.53(14) 12_666 7_454 ?
O25 Ti7 Ti8 114.84(14) 14 7_454 ?
O25 Ti7 Ti8 108.51(14) 7_454 7_454 ?
O27 Ti7 Ti8 142.24(3) . 7_454 ?
O27 Ti7 Ti8 37.76(3) 14 7_454 ?
Ti8 Ti7 Ti8 75.53(5) . 7_454 ?
O25 Ti7 Ti8 42.53(14) . 12_666 ?
O25 Ti7 Ti8 108.51(14) 12_666 12_666 ?
O25 Ti7 Ti8 89.96(14) 14 12_666 ?
O25 Ti7 Ti8 114.84(14) 7_454 12_666 ?
O27 Ti7 Ti8 37.76(3) . 12_666 ?
O27 Ti7 Ti8 142.24(3) 14 12_666 ?
Ti8 Ti7 Ti8 128.68(3) . 12_666 ?
Ti8 Ti7 Ti8 128.68(3) 7_454 12_666 ?
O25 Ti7 Ti8 114.84(14) . 14 ?
O25 Ti7 Ti8 89.96(14) 12_666 14 ?
O25 Ti7 Ti8 108.51(14) 14 14 ?
O25 Ti7 Ti8 42.53(14) 7_454 14 ?
O27 Ti7 Ti8 37.76(3) . 14 ?
O27 Ti7 Ti8 142.24(3) 14 14 ?
Ti8 Ti7 Ti8 128.68(3) . 14 ?
Ti8 Ti7 Ti8 128.68(3) 7_454 14 ?
Ti8 Ti7 Ti8 75.53(5) 12_666 14 ?
O28 Ti8 O27 98.8(3) . 14 ?
O28 Ti8 O26 97.2(3) . 7_454 ?
O27 Ti8 O26 94.62(18) 14 7_454 ?
O28 Ti8 O19 92.0(3) . 14 ?
O27 Ti8 O19 169.0(3) 14 14 ?
O26 Ti8 O19 85.7(2) 7_454 14 ?
O28 Ti8 O15 92.6(3) . . ?
O27 Ti8 O15 92.44(17) 14 . ?
O26 Ti8 O15 166.8(2) 7_454 . ?
O19 Ti8 O15 85.3(2) 14 . ?
O28 Ti8 O25 175.7(2) . 14 ?
O27 Ti8 O25 77.3(2) 14 14 ?
O26 Ti8 O25 85.0(2) 7_454 14 ?
O19 Ti8 O25 91.8(2) 14 14 ?
O15 Ti8 O25 85.7(2) . 14 ?
O28 Ti8 Ti7 137.41(19) . . ?
O27 Ti8 Ti7 39.9(2) 14 . ?
O26 Ti8 Ti7 80.61(16) 7_454 . ?
O19 Ti8 Ti7 129.75(18) 14 . ?
O15 Ti8 Ti7 97.96(16) . . ?
O25 Ti8 Ti7 39.25(13) 14 . ?
C7 O1 Ti1 133.1(5) . . ?
C7 O2 Ti2 133.9(5) . . ?
C8 O3 Ti2 135.0(5) . . ?
C8 O4 Ti3 135.2(5) . . ?
C15 O5 Ti3 142.9(5) . . ?
C15 O6 Ti1 129.1(5) . . ?
C15 O6 Ti2 132.0(5) . . ?
Ti1 O6 Ti2 98.9(2) . . ?
C14 O7 Ti1 133.0(6) . . ?
C16 O8 Ti2 128.3(5) . . ?
C16 O8 Ti1 118.2(4) . . ?
Ti2 O8 Ti1 113.4(2) . . ?
C19 O9 Ti1 148.5(15) . . ?
C22 O10 Ti1 151.4(11) . . ?
Ti2 O11 Ti3 144.2(3) . 14_565 ?
Ti2 O12 Ti4 127.7(2) . . ?
Ti2 O12 Ti3 128.0(2) . . ?
Ti4 O12 Ti3 98.88(18) . . ?
C25 O13 Ti3 164.8(7) . . ?
Ti3 O14 Ti3 153.7(4) 7_564 . ?
Ti3 O14 Ti4 103.15(19) 7_564 . ?
Ti3 O14 Ti4 103.15(19) . . ?
C37 O15 Ti8 138.4(6) . . ?
C37 O16 Ti6 133.2(6) . 14 ?
C38 O17 Ti6 133.3(6) . . ?
C38 O18 Ti5 130.3(6) . . ?
C45 O19 Ti8 142.4(6) . 12_666 ?
C45 O20 Ti5 130.8(5) . . ?
C45 O20 Ti6 129.9(5) . . ?
Ti5 O20 Ti6 98.3(2) . . ?
C44 O21 Ti5 137.0(6) . . ?
C46 O22 Ti5 156.4(12) . . ?
C49 O23 Ti5 144.6(10) . . ?
C52 O24 Ti6 128.6(6) . . ?
C52 O24 Ti5 117.6(6) . . ?
Ti6 O24 Ti5 113.8(3) . . ?
Ti6 O25 Ti7 128.0(3) . . ?
Ti6 O25 Ti8 128.1(3) . 12_666 ?
Ti7 O25 Ti8 98.2(2) . 12_666 ?
Ti6 O26 Ti8 143.8(3) . 7_454 ?
Ti8 O27 Ti8 155.3(4) 12_666 14 ?
Ti8 O27 Ti7 102.4(2) 12_666 . ?
Ti8 O27 Ti7 102.4(2) 14 . ?
C55 O28 Ti8 167.7(13) . . ?
C2 C1 C6 118.5(8) . . ?
C2 C1 C7 119.7(7) . 14_565 ?
C6 C1 C7 121.8(7) . 14_565 ?
C3 C2 C1 121.0(9) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.0(8) . . ?
C5 C6 C8 117.9(8) . . ?
C1 C6 C8 123.1(7) . . ?
O1 C7 O2 123.8(8) . . ?
O1 C7 C1 119.7(7) . 12_766 ?
O2 C7 C1 116.4(7) . 12_766 ?
O3 C8 O4 127.4(7) . . ?
O3 C8 C6 118.5(7) . . ?
O4 C8 C6 113.8(7) . . ?
C10 C9 C14 119.7(9) . . ?
C10 C9 C15 118.1(9) . . ?
C14 C9 C15 121.8(9) . . ?
C9 C10 C11 122.5(11) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 119.2(13) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 119.6(11) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 122.5(11) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
O7 C14 C9 125.3(8) . . ?
O7 C14 C13 118.3(10) . . ?
C9 C14 C13 116.4(10) . . ?
O5 C15 O6 121.5(7) . . ?
O5 C15 C9 117.7(8) . . ?
O6 C15 C9 120.8(8) . . ?
C18 C16 O8 108.7(8) . . ?
C18 C16 C17 115.2(9) . . ?
O8 C16 C17 111.2(7) . . ?
C18 C16 H16 107.1 . . ?
O8 C16 H16 107.1 . . ?
C17 C16 H16 107.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 O9 114(3) . . ?
C21 C19 C20 121(2) . . ?
O9 C19 C20 120(2) . . ?
C21 C19 H19 98.4 . . ?
O9 C19 H19 98.4 . . ?
C20 C19 H19 98.4 . . ?
C23 C22 O10 111.6(19) . . ?
C23 C22 C24 119.8(18) . . ?
O10 C22 C24 120.6(18) . . ?
C23 C22 H22 99.4 . . ?
O10 C22 H22 99.4 . . ?
C24 C22 H22 99.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 117.0(17) . . ?
C26 C25 O13 116.9(16) . . ?
C27 C25 O13 116.8(12) . . ?
C26 C25 H25 100.2 . . ?
C27 C25 H25 100.2 . . ?
O13 C25 H25 100.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 121.0(8) . . ?
C36 C31 C37 125.2(8) . . ?
C32 C31 C37 113.9(8) . . ?
C33 C32 C31 118.1(10) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C34 C33 C32 120.5(10) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.9(10) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 118.3(9) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C31 C36 C35 120.2(9) . . ?
C31 C36 C38 120.3(8) . . ?
C35 C36 C38 119.4(8) . . ?
O15 C37 O16 125.9(8) . . ?
O15 C37 C31 118.9(8) . . ?
O16 C37 C31 115.0(8) . . ?
O18 C38 O17 126.6(8) . . ?
O18 C38 C36 118.8(8) . . ?
O17 C38 C36 114.6(8) . . ?
C44 C39 C40 117.3(9) . . ?
C44 C39 C45 124.5(9) . . ?
C40 C39 C45 118.2(8) . . ?
C39 C40 C41 121.7(10) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 118.9(12) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C43 C42 C41 119.7(12) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 121.7(11) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
O21 C44 C39 121.8(9) . . ?
O21 C44 C43 117.6(10) . . ?
C39 C44 C43 120.7(10) . . ?
O19 C45 O20 122.0(8) . . ?
O19 C45 C39 116.5(8) . . ?
O20 C45 C39 121.4(8) . . ?
O22 C46 C47 113.2(18) . . ?
O22 C46 C48 112.5(18) . . ?
C47 C46 C48 104(2) . . ?
O22 C46 H46 109.0 . . ?
C47 C46 H46 109.0 . . ?
C48 C46 H46 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 O23 118(2) . . ?
C50 C49 C51 117.8(17) . . ?
O23 C49 C51 113.0(14) . . ?
C50 C49 H49 101.1 . . ?
O23 C49 H49 101.1 . . ?
C51 C49 H49 101.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 O24 108.5(14) . . ?
C53 C52 C54 128.3(16) . . ?
O24 C52 C54 107.6(11) . . ?
C53 C52 H52 103.2 . . ?
O24 C52 H52 103.2 . . ?
C54 C52 H52 103.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 O28 153(4) . . ?
O28 C55 C57' 99(2) . . ?
C57 C55 C56 84(4) . . ?
O28 C55 C56 96(2) . . ?
C57' C55 C56 164(2) . . ?

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 Ti1 O9 C19 -26(3) . . . . ?
O7 Ti1 O9 C19 74(3) . . . . ?
O8 Ti1 O9 C19 -129(3) . . . . ?
O6 Ti1 O9 C19 158(3) . . . . ?
Ti2 Ti1 O9 C19 -161(3) . . . . ?
O9 Ti1 O10 C22 148(2) . . . . ?
O7 Ti1 O10 C22 50(2) . . . . ?
O8 Ti1 O10 C22 -116(2) . . . . ?
O6 Ti1 O10 C22 -50(3) . . . . ?
O1 Ti1 O10 C22 -34(2) . . . . ?
Ti2 Ti1 O10 C22 -96(2) . . . . ?
O12 Ti2 O11 Ti3 -3.6(5) . . . 14_565 ?
O8 Ti2 O11 Ti3 179.1(5) . . . 14_565 ?
O2 Ti2 O11 Ti3 88.1(5) . . . 14_565 ?
O3 Ti2 O11 Ti3 -93.2(5) . . . 14_565 ?
O6 Ti2 O11 Ti3 148.2(8) . . . 14_565 ?
Ti1 Ti2 O11 Ti3 164.1(3) . . . 14_565 ?
O11 Ti2 O12 Ti4 -3.0(3) . . . . ?
O8 Ti2 O12 Ti4 167.3(6) . . . . ?
O2 Ti2 O12 Ti4 -97.5(3) . . . . ?
O3 Ti2 O12 Ti4 97.9(3) . . . . ?
O6 Ti2 O12 Ti4 -177.2(3) . . . . ?
Ti1 Ti2 O12 Ti4 -170.22(15) . . . . ?
O11 Ti2 O12 Ti3 -151.2(3) . . . . ?
O8 Ti2 O12 Ti3 19.1(9) . . . . ?
O2 Ti2 O12 Ti3 114.2(3) . . . . ?
O3 Ti2 O12 Ti3 -50.4(3) . . . . ?
O6 Ti2 O12 Ti3 34.5(3) . . . . ?
Ti1 Ti2 O12 Ti3 41.5(4) . . . . ?
O14 Ti3 O13 C25 80(3) . . . . ?
O11 Ti3 O13 C25 -19(3) 12_766 . . . ?
O5 Ti3 O13 C25 -105(3) . . . . ?
O4 Ti3 O13 C25 171(3) . . . . ?
Ti4 Ti3 O13 C25 64(3) . . . . ?
O23 Ti5 O22 C46 -114(3) . . . . ?
O21 Ti5 O22 C46 -16(3) . . . . ?
O24 Ti5 O22 C46 150(3) . . . . ?
O20 Ti5 O22 C46 63(3) . . . . ?
O18 Ti5 O22 C46 69(3) . . . . ?
Ti6 Ti5 O22 C46 131(3) . . . . ?
O22 Ti5 O23 C49 18(2) . . . . ?
O21 Ti5 O23 C49 -79(2) . . . . ?
O24 Ti5 O23 C49 123(2) . . . . ?
O20 Ti5 O23 C49 -162(2) . . . . ?
Ti6 Ti5 O23 C49 156(2) . . . . ?
O26 Ti6 O25 Ti7 5.0(4) . . . . ?
O17 Ti6 O25 Ti7 102.5(3) . . . . ?
O24 Ti6 O25 Ti7 -172.9(8) . . . . ?
O16 Ti6 O25 Ti7 -95.7(3) 12_666 . . . ?
O20 Ti6 O25 Ti7 -177.3(3) . . . . ?
Ti5 Ti6 O25 Ti7 175.77(17) . . . . ?
O26 Ti6 O25 Ti8 152.5(3) . . . 12_666 ?
O17 Ti6 O25 Ti8 -110.1(3) . . . 12_666 ?
O24 Ti6 O25 Ti8 -25.5(11) . . . 12_666 ?
O16 Ti6 O25 Ti8 51.7(3) 12_666 . . 12_666 ?
O20 Ti6 O25 Ti8 -29.8(3) . . . 12_666 ?
Ti5 Ti6 O25 Ti8 -36.8(4) . . . 12_666 ?
O25 Ti6 O26 Ti8 -6.9(5) . . . 7_454 ?
O17 Ti6 O26 Ti8 -98.3(5) . . . 7_454 ?
O24 Ti6 O26 Ti8 172.6(5) . . . 7_454 ?
O16 Ti6 O26 Ti8 83.5(5) 12_666 . . 7_454 ?
O20 Ti6 O26 Ti8 -175.5(9) . . . 7_454 ?
Ti5 Ti6 O26 Ti8 -178.0(4) . . . 7_454 ?
O27 Ti8 O28 C55 152(7) 14 . . . ?
O26 Ti8 O28 C55 56(7) 7_454 . . . ?
O19 Ti8 O28 C55 -30(7) 14 . . . ?
O15 Ti8 O28 C55 -115(7) . . . . ?
Ti7 Ti8 O28 C55 140(7) . . . . ?
C6 C1 C2 C3 -1.8(13) . . . . ?
C7 C1 C2 C3 174.8(8) 14_565 . . . ?
C1 C2 C3 C4 2.9(16) . . . . ?
C2 C3 C4 C5 -2.8(17) . . . . ?
C3 C4 C5 C6 1.5(17) . . . . ?
C4 C5 C6 C1 -0.5(14) . . . . ?
C4 C5 C6 C8 177.4(9) . . . . ?
C2 C1 C6 C5 0.6(12) . . . . ?
C7 C1 C6 C5 -176.0(8) 14_565 . . . ?
C2 C1 C6 C8 -177.2(7) . . . . ?
C7 C1 C6 C8 6.3(12) 14_565 . . . ?
Ti1 O1 C7 O2 8.2(12) . . . . ?
Ti1 O1 C7 C1 -174.5(5) . . . 12_766 ?
Ti2 O2 C7 O1 4.5(12) . . . . ?
Ti2 O2 C7 C1 -172.9(5) . . . 12_766 ?
Ti2 O3 C8 O4 -0.4(12) . . . . ?
Ti2 O3 C8 C6 172.3(5) . . . . ?
Ti3 O4 C8 O3 -5.2(12) . . . . ?
Ti3 O4 C8 C6 -178.2(5) . . . . ?
C5 C6 C8 O3 -105.9(9) . . . . ?
C1 C6 C8 O3 71.9(10) . . . . ?
C5 C6 C8 O4 67.8(10) . . . . ?
C1 C6 C8 O4 -114.4(8) . . . . ?
C14 C9 C10 C11 4(2) . . . . ?
C15 C9 C10 C11 177.2(13) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C10 C11 C12 C13 0(3) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
Ti1 O7 C14 C9 18.7(16) . . . . ?
Ti1 O7 C14 C13 -160.9(8) . . . . ?
C10 C9 C14 O7 178.8(11) . . . . ?
C15 C9 C14 O7 6.2(16) . . . . ?
C10 C9 C14 C13 -1.6(16) . . . . ?
C15 C9 C14 C13 -174.1(10) . . . . ?
C12 C13 C14 O7 177.9(14) . . . . ?
C12 C13 C14 C9 -2(2) . . . . ?
Ti3 O5 C15 O6 10.7(14) . . . . ?
Ti3 O5 C15 C9 -169.5(6) . . . . ?
Ti1 O6 C15 O5 166.9(5) . . . . ?
Ti2 O6 C15 O5 -10.3(12) . . . . ?
Ti1 O6 C15 C9 -12.9(11) . . . . ?
Ti2 O6 C15 C9 169.8(6) . . . . ?
C10 C9 C15 O5 0.4(14) . . . . ?
C14 C9 C15 O5 173.1(9) . . . . ?
C10 C9 C15 O6 -179.7(10) . . . . ?
C14 C9 C15 O6 -7.1(14) . . . . ?
Ti2 O8 C16 C18 -77.6(9) . . . . ?
Ti1 O8 C16 C18 107.3(7) . . . . ?
Ti2 O8 C16 C17 50.2(10) . . . . ?
Ti1 O8 C16 C17 -124.9(7) . . . . ?
Ti1 O9 C19 C21 -137(3) . . . . ?
Ti1 O9 C19 C20 71(4) . . . . ?
Ti1 O10 C22 C23 -179.1(15) . . . . ?
Ti1 O10 C22 C24 -30(4) . . . . ?
Ti3 O13 C25 C26 126(3) . . . . ?
Ti3 O13 C25 C27 -20(5) . . . . ?
C36 C31 C32 C33 -1.3(15) . . . . ?
C37 C31 C32 C33 178.0(10) . . . . ?
C31 C32 C33 C34 -0.4(18) . . . . ?
C32 C33 C34 C35 2(2) . . . . ?
C33 C34 C35 C36 -1.8(18) . . . . ?
C32 C31 C36 C35 1.4(14) . . . . ?
C37 C31 C36 C35 -177.8(9) . . . . ?
C32 C31 C36 C38 -176.7(9) . . . . ?
C37 C31 C36 C38 4.1(14) . . . . ?
C34 C35 C36 C31 0.1(15) . . . . ?
C34 C35 C36 C38 178.2(9) . . . . ?
Ti8 O15 C37 O16 -4.1(14) . . . . ?
Ti8 O15 C37 C31 -178.4(6) . . . . ?
Ti6 O16 C37 O15 -5.8(13) 14 . . . ?
Ti6 O16 C37 C31 168.7(5) 14 . . . ?
C36 C31 C37 O15 -113.1(10) . . . . ?
C32 C31 C37 O15 67.6(11) . . . . ?
C36 C31 C37 O16 71.9(11) . . . . ?
C32 C31 C37 O16 -107.3(9) . . . . ?
Ti5 O18 C38 O17 0.7(15) . . . . ?
Ti5 O18 C38 C36 -176.9(6) . . . . ?
Ti6 O17 C38 O18 -7.2(15) . . . . ?
Ti6 O17 C38 C36 170.5(6) . . . . ?
C31 C36 C38 O18 -165.5(9) . . . . ?
C35 C36 C38 O18 16.3(14) . . . . ?
C31 C36 C38 O17 16.6(13) . . . . ?
C35 C36 C38 O17 -161.5(8) . . . . ?
C44 C39 C40 C41 -1.8(16) . . . . ?
C45 C39 C40 C41 179.6(10) . . . . ?
C39 C40 C41 C42 1.3(19) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
Ti5 O21 C44 C39 -13.6(15) . . . . ?
Ti5 O21 C44 C43 166.5(8) . . . . ?
C40 C39 C44 O21 -178.0(9) . . . . ?
C45 C39 C44 O21 0.4(15) . . . . ?
C40 C39 C44 C43 1.8(15) . . . . ?
C45 C39 C44 C43 -179.7(9) . . . . ?
C42 C43 C44 O21 178.4(12) . . . . ?
C42 C43 C44 C39 -1.4(18) . . . . ?
Ti8 O19 C45 O20 1.6(15) 12_666 . . . ?
Ti8 O19 C45 C39 -176.7(6) 12_666 . . . ?
Ti5 O20 C45 O19 -176.6(5) . . . . ?
Ti6 O20 C45 O19 17.3(12) . . . . ?
Ti5 O20 C45 C39 1.6(12) . . . . ?
Ti6 O20 C45 C39 -164.5(6) . . . . ?
C44 C39 C45 O19 -177.2(8) . . . . ?
C40 C39 C45 O19 1.2(13) . . . . ?
C44 C39 C45 O20 4.4(14) . . . . ?
C40 C39 C45 O20 -177.1(9) . . . . ?
Ti5 O22 C46 C47 79(3) . . . . ?
Ti5 O22 C46 C48 -38(4) . . . . ?
Ti5 O23 C49 C50 84(3) . . . . ?
Ti5 O23 C49 C51 -132.7(15) . . . . ?
Ti6 O24 C52 C53 84.7(14) . . . . ?
Ti5 O24 C52 C53 -96.6(13) . . . . ?
Ti6 O24 C52 C54 -57.6(17) . . . . ?
Ti5 O24 C52 C54 121.0(10) . . . . ?
Ti8 O28 C55 C57 -6(15) . . . . ?
Ti8 O28 C55 C57' 89(7) . . . . ?
Ti8 O28 C55 C56 -95(7) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.068
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1417635'
_audit_update_record             
;
2015-08-10 deposited with the CCDC.
2015-10-14 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            'C108 H140 Cl4 O54 Ti13'
_chemical_formula_weight         3066.69

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'
Cl Cl 0.1484 0.1585 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.876(3)
_cell_length_b                   25.876(3)
_cell_length_c                   43.429(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29079(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    45786
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             12592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            111842
_diffrn_reflns_av_unetI/netI     0.0661
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.958
_reflns_number_total             12264
_reflns_number_gt                10316
_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0010P)²+230.0000P] 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         12264
_refine_ls_number_parameters     806
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1353
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1891
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.223
_refine_ls_shift/su_max          0.009
_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 0.59879(7) 0.01067(6) 0.37828(4) 0.0815(5) Uani 1 1 d . . . . .
Ti2 Ti 0.53221(5) 0.12179(5) 0.38612(3) 0.0560(4) Uani 1 1 d . . . . .
Ti3 Ti 0.45071(5) 0.19785(5) 0.43056(3) 0.0553(4) Uani 1 1 d . . . . .
Ti4 Ti 0.5000 0.2500 0.3750 0.0507(6) Uani 1 4 d S T P . .
Ti5 Ti 0.08022(7) 0.00376(6) 0.63028(5) 0.1005(7) Uani 1 1 d . . . . .
Ti6 Ti 0.06053(5) 0.13238(5) 0.63598(3) 0.0599(4) Uani 1 1 d . . . . .
Ti7 Ti 0.0000 0.2500 0.6250 0.0496(6) Uani 1 4 d S T P . .
Ti8 Ti -0.07177(6) 0.25654(5) 0.68048(3) 0.0631(4) Uani 1 1 d . . . . .
O1 O 0.4979(2) 0.1451(2) 0.31080(12) 0.0633(14) Uani 1 1 d . . . . .
O2 O 0.48131(19) 0.09835(18) 0.35346(12) 0.0621(13) Uani 1 1 d . . . . .
O3 O 0.59729(19) 0.13571(19) 0.40899(12) 0.0647(14) Uani 1 1 d . . . . .
O4 O 0.6435(2) 0.0629(2) 0.40846(14) 0.0799(17) Uani 1 1 d . . . . .
O5 O 0.6618(3) 0.0057(2) 0.35530(18) 0.101(2) Uani 1 1 d . . . . .
O6 O 0.5906(2) 0.0833(2) 0.35393(13) 0.0681(15) Uani 1 1 d . . . . .
O7 O 0.6026(2) 0.1416(2) 0.31754(13) 0.0722(15) Uani 1 1 d . . . . .
O8 O 0.6133(3) -0.0404(2) 0.40344(16) 0.100(2) Uani 1 1 d D . . . .
O9 O 0.5600(3) -0.0216(3) 0.35107(18) 0.109(2) Uani 1 1 d . . . . .
O10 O 0.5387(2) 0.04699(19) 0.39833(13) 0.0689(15) Uani 1 1 d . . . . .
O11 O 0.53707(17) 0.18600(16) 0.36550(11) 0.0528(12) Uani 1 1 d . . . . .
O12 O 0.49046(18) 0.14040(18) 0.41490(11) 0.0596(13) Uani 1 1 d . . . . .
O13 O 0.4664(2) 0.1891(2) 0.46910(13) 0.0738(15) Uani 1 1 d . . . . .
O14 O 0.5000 0.2500 0.42085(15) 0.0530(17) Uani 1 2 d S T P . .
O15 O -0.0765(2) 0.18007(19) 0.68978(12) 0.0767(17) Uani 1 1 d . . . . .
O16 O -0.1028(2) 0.13727(19) 0.64778(13) 0.0652(14) Uani 1 1 d . . . . .
O17 O 0.0028(2) 0.1022(2) 0.66080(13) 0.0695(15) Uani 1 1 d . . . . .
O18 O 0.0169(3) 0.0168(2) 0.66225(18) 0.104(2) Uani 1 1 d . . . . .
O19 O 0.0302(3) -0.0399(3) 0.6102(2) 0.137(3) Uani 1 1 d . . . . .
O20 O 0.0392(2) 0.0645(2) 0.60605(15) 0.0813(18) Uani 1 1 d . . . . .
O21 O -0.0032(2) 0.1010(3) 0.56775(16) 0.089(2) Uani 1 1 d . . . . .
O22 O 0.1292(3) -0.0009(3) 0.60197(19) 0.120(3) Uani 1 1 d . . . . .
O23 O 0.1033(3) -0.0418(2) 0.6577(2) 0.121(3) Uani 1 1 d . . . . .
O24 O 0.1054(2) 0.07196(19) 0.64728(14) 0.0757(16) Uani 1 1 d . . . . .
O25 O 0.0809(2) 0.17475(17) 0.66421(11) 0.0629(14) Uani 1 1 d . . . . .
O26 O 0.01442(17) 0.17756(17) 0.61559(10) 0.0531(12) Uani 1 1 d . . . . .
O27 O 0.0000 0.2500 0.57921(15) 0.0564(17) Uani 1 2 d S T P . .
O28 O -0.0648(3) 0.2752(2) 0.71875(12) 0.0886(19) Uani 1 1 d . . . . .
C1 C 0.4369(3) 0.0775(3) 0.30694(19) 0.064(2) Uani 1 1 d . . . . .
C2 C 0.3843(3) 0.0764(3) 0.31215(19) 0.068(2) Uani 1 1 d . . . . .
C3 C 0.3548(3) 0.0418(3) 0.2950(2) 0.078(3) Uani 1 1 d . . . . .
H3 H 0.3192 0.0410 0.2980 0.094 Uiso 1 1 calc R U . . .
C4 C 0.3761(4) 0.0091(4) 0.2741(2) 0.094(3) Uani 1 1 d . . . . .
H4 H 0.3557 -0.0150 0.2639 0.113 Uiso 1 1 calc R U . . .
C5 C 0.4292(4) 0.0121(4) 0.2682(2) 0.101(3) Uani 1 1 d . . . . .
H5 H 0.4444 -0.0085 0.2531 0.121 Uiso 1 1 calc R U . . .
C6 C 0.4584(4) 0.0464(4) 0.2852(2) 0.088(3) Uani 1 1 d . . . . .
H6 H 0.4938 0.0482 0.2817 0.106 Uiso 1 1 calc R U . . .
C7 C 0.4738(3) 0.1109(3) 0.3257(2) 0.060(2) Uani 1 1 d . . . . .
C8 C 0.6355(3) 0.1083(3) 0.4165(2) 0.067(2) Uani 1 1 d . . . . .
C9 C 0.6793(4) 0.0271(4) 0.3299(3) 0.088(3) Uani 1 1 d . . . . .
C10 C 0.6587(3) 0.0726(3) 0.3164(2) 0.071(2) Uani 1 1 d . . . . .
C11 C 0.6810(4) 0.0923(4) 0.2908(2) 0.102(3) Uani 1 1 d . . . . .
H11 H 0.6681 0.1228 0.2825 0.122 Uiso 1 1 calc R U . . .
C12 C 0.7216(5) 0.0686(5) 0.2768(3) 0.145(5) Uani 1 1 d . . . . .
C13 C 0.7411(5) 0.0231(6) 0.2887(4) 0.146(6) Uani 1 1 d . . . . .
H13 H 0.7676 0.0058 0.2785 0.175 Uiso 1 1 calc R U . . .
C14 C 0.7218(4) 0.0038(5) 0.3151(3) 0.118(4) Uani 1 1 d . . . . .
H14 H 0.7367 -0.0254 0.3238 0.142 Uiso 1 1 calc R U . . .
C15 C 0.6154(3) 0.1004(3) 0.3305(2) 0.065(2) Uani 1 1 d . . . . .
C16 C 0.6393(8) -0.0816(7) 0.4194(6) 0.261(10) Uani 1 1 d D U . . .
H16 H 0.6437 -0.0736 0.4413 0.313 Uiso 1 1 calc R U . . .
C17 C 0.6080(9) -0.1298(9) 0.4149(8) 0.364(14) Uani 1 1 d D U . . .
H17A H 0.5730 -0.1206 0.4100 0.546 Uiso 1 1 calc R U . . .
H17B H 0.6084 -0.1498 0.4335 0.546 Uiso 1 1 calc R U . . .
H17C H 0.6225 -0.1497 0.3984 0.546 Uiso 1 1 calc R U . . .
C18 C 0.6893(9) -0.0847(9) 0.4036(7) 0.349(14) Uani 1 1 d D U . . .
H18A H 0.6839 -0.0835 0.3818 0.524 Uiso 1 1 calc R U . . .
H18B H 0.7061 -0.1165 0.4090 0.524 Uiso 1 1 calc R U . . .
H18C H 0.7106 -0.0561 0.4098 0.524 Uiso 1 1 calc R U . . .
C19 C 0.5453(8) -0.0637(10) 0.3352(6) 0.240(12) Uani 1 1 d . . . . .
H19 H 0.5582 -0.0910 0.3488 0.288 Uiso 1 1 calc R U . . .
C20 C 0.5726(8) -0.0745(9) 0.3091(5) 0.258(12) Uani 1 1 d . . . . .
H20A H 0.5604 -0.0531 0.2926 0.387 Uiso 1 1 calc R U . . .
H20B H 0.5679 -0.1102 0.3038 0.387 Uiso 1 1 calc R U . . .
H20C H 0.6086 -0.0679 0.3126 0.387 Uiso 1 1 calc R U . . .
C21 C 0.4916(8) -0.0757(7) 0.3352(4) 0.218(9) Uani 1 1 d . . . . .
H21A H 0.4787 -0.0748 0.3559 0.327 Uiso 1 1 calc R U . . .
H21B H 0.4865 -0.1096 0.3267 0.327 Uiso 1 1 calc R U . . .
H21C H 0.4734 -0.0508 0.3229 0.327 Uiso 1 1 calc R U . . .
C22 C 0.5041(4) 0.0181(4) 0.4177(3) 0.110(4) Uani 1 1 d . . . . .
H22 H 0.5147 -0.0175 0.4134 0.132 Uiso 1 1 calc R U . . .
C23 C 0.5171(7) 0.0229(6) 0.4503(3) 0.178(7) Uani 1 1 d . . . . .
H23A H 0.5468 0.0021 0.4548 0.266 Uiso 1 1 calc R U . . .
H23B H 0.4884 0.0115 0.4626 0.266 Uiso 1 1 calc R U . . .
H23C H 0.5246 0.0584 0.4550 0.266 Uiso 1 1 calc R U . . .
C24 C 0.4513(6) 0.0185(6) 0.4058(4) 0.177(7) Uani 1 1 d . . . . .
H24A H 0.4331 -0.0113 0.4132 0.266 Uiso 1 1 calc R U . . .
H24B H 0.4522 0.0180 0.3837 0.266 Uiso 1 1 calc R U . . .
H24C H 0.4340 0.0493 0.4126 0.266 Uiso 1 1 calc R U . . .
C25 C 0.4831(11) 0.1582(13) 0.5024(6) 0.316(13) Uani 1 1 d D U . . .
H25 H 0.4719 0.1227 0.4982 0.380 Uiso 1 1 calc R U . . .
C26 C 0.5398(9) 0.1553(11) 0.4953(5) 0.296(12) Uani 1 1 d . U . . .
H26A H 0.5458 0.1283 0.4806 0.444 Uiso 1 1 calc R U . . .
H26B H 0.5587 0.1481 0.5138 0.444 Uiso 1 1 calc R U . . .
H26C H 0.5511 0.1877 0.4869 0.444 Uiso 1 1 calc R U . . .
C27 C 0.4347(14) 0.1815(16) 0.5156(9) 0.48(3) Uiso 1 1 d D . . . .
H27A H 0.4139 0.1953 0.4993 0.714 Uiso 1 1 calc R U . . .
H27B H 0.4438 0.2088 0.5297 0.714 Uiso 1 1 calc R U . . .
H27C H 0.4156 0.1554 0.5264 0.714 Uiso 1 1 calc R U . . .
C29 C -0.0882(4) 0.0896(3) 0.6937(2) 0.081(3) Uani 1 1 d . . . . .
C30 C -0.1288(5) 0.0838(4) 0.7145(3) 0.113(4) Uani 1 1 d . . . . .
H30 H -0.1531 0.1100 0.7168 0.136 Uiso 1 1 calc R U . . .
C31 C -0.1329(5) 0.0390(4) 0.7317(3) 0.127(5) Uani 1 1 d . . . . .
H31 H -0.1603 0.0352 0.7454 0.153 Uiso 1 1 calc R U . . .
C32 C -0.0981(5) 0.0009(4) 0.7291(3) 0.118(4) Uani 1 1 d . . . . .
H32 H -0.1007 -0.0286 0.7413 0.141 Uiso 1 1 calc R U . . .
C33 C -0.0577(4) 0.0059(4) 0.7079(2) 0.096(3) Uani 1 1 d . . . . .
H33 H -0.0345 -0.0212 0.7052 0.115 Uiso 1 1 calc R U . . .
C34 C -0.0520(4) 0.0506(3) 0.6909(2) 0.076(2) Uani 1 1 d . . . . .
C35 C -0.0877(3) 0.1399(3) 0.6752(2) 0.066(2) Uani 1 1 d . . . . .
C36 C -0.0070(4) 0.0551(4) 0.6693(2) 0.082(3) Uani 1 1 d . . . . .
C37 C 0.0003(3) -0.0354(3) 0.5869(2) 0.126(5) Uani 1 1 d G . . . .
C38 C -0.0086(3) 0.0111(3) 0.5718(2) 0.106(4) Uani 1 1 d G . . . .
C39 C -0.0412(4) 0.0127(3) 0.5464(2) 0.154(6) Uani 1 1 d G . . . .
H39 H -0.0471 0.0438 0.5363 0.185 Uiso 1 1 calc R U . . .
C40 C -0.0650(4) -0.0323(4) 0.5361(2) 0.245(12) Uani 1 1 d G . . . .
C41 C -0.0562(4) -0.0788(3) 0.5512(3) 0.220(11) Uani 1 1 d G . . . .
H41 H -0.0721 -0.1089 0.5444 0.264 Uiso 1 1 calc R U . . .
C42 C -0.0235(4) -0.0803(3) 0.5766(3) 0.177(7) Uani 1 1 d G . . . .
H42 H -0.0176 -0.1115 0.5868 0.212 Uiso 1 1 calc R U . . .
C43 C 0.0103(4) 0.0613(4) 0.5822(3) 0.081(3) Uani 1 1 d . . . . .
C44 C 0.1656(7) -0.0297(9) 0.5856(6) 0.241(11) Uani 1 1 d . U . . .
H44 H 0.1773 -0.0068 0.5690 0.289 Uiso 1 1 calc R U . . .
C45 C 0.2080(10) -0.0379(12) 0.6032(6) 0.328(13) Uani 1 1 d . U . . .
H45A H 0.2339 -0.0128 0.5982 0.492 Uiso 1 1 calc R U . . .
H45B H 0.2212 -0.0720 0.5993 0.492 Uiso 1 1 calc R U . . .
H45C H 0.1989 -0.0348 0.6245 0.492 Uiso 1 1 calc R U . . .
C46 C 0.1454(8) -0.0714(10) 0.5711(6) 0.323(17) Uani 1 1 d . . . . .
H46A H 0.1270 -0.0923 0.5857 0.485 Uiso 1 1 calc R U . . .
H46B H 0.1727 -0.0913 0.5621 0.485 Uiso 1 1 calc R U . . .
H46C H 0.1220 -0.0601 0.5553 0.485 Uiso 1 1 calc R U . . .
C47 C 0.1017(14) -0.0791(8) 0.6852(7) 0.316(18) Uani 1 1 d . . . . .
H47 H 0.1109 -0.0656 0.7055 0.379 Uiso 1 1 calc R U . . .
C48 C 0.1321(19) -0.1221(15) 0.6729(13) 0.64(5) Uani 1 1 d . . . . .
H48A H 0.1386 -0.1467 0.6890 0.954 Uiso 1 1 calc R U . . .
H48B H 0.1644 -0.1093 0.6652 0.954 Uiso 1 1 calc R U . . .
H48C H 0.1134 -0.1385 0.6566 0.954 Uiso 1 1 calc R U . . .
C49 C 0.0563(11) -0.1056(11) 0.6824(10) 0.43(3) Uani 1 1 d . . . . .
H49A H 0.0626 -0.1419 0.6852 0.643 Uiso 1 1 calc R U . . .
H49B H 0.0420 -0.0998 0.6623 0.643 Uiso 1 1 calc R U . . .
H49C H 0.0324 -0.0938 0.6978 0.643 Uiso 1 1 calc R U . . .
C50 C 0.1538(4) 0.0718(4) 0.6643(3) 0.094(3) Uani 1 1 d . . . . .
H50 H 0.1691 0.0374 0.6617 0.112 Uiso 1 1 calc R U . . .
C51 C 0.1914(4) 0.1101(4) 0.6507(3) 0.121(4) Uani 1 1 d . . . . .
H51A H 0.2014 0.0989 0.6305 0.182 Uiso 1 1 calc R U . . .
H51B H 0.2214 0.1124 0.6636 0.182 Uiso 1 1 calc R U . . .
H51C H 0.1752 0.1434 0.6494 0.182 Uiso 1 1 calc R U . . .
C52 C 0.1433(5) 0.0787(4) 0.6981(3) 0.122(4) Uani 1 1 d . . . . .
H52A H 0.1168 0.0550 0.7044 0.183 Uiso 1 1 calc R U . . .
H52B H 0.1321 0.1134 0.7018 0.183 Uiso 1 1 calc R U . . .
H52C H 0.1743 0.0720 0.7095 0.183 Uiso 1 1 calc R U . . .
C53 C -0.0582(9) 0.3031(7) 0.7457(3) 0.193(8) Uani 1 1 d . U . . .
H53 H -0.0374 0.2791 0.7580 0.232 Uiso 1 1 calc R U . . .
C54 C -0.0971(10) 0.3097(9) 0.7629(4) 0.285(11) Uani 1 1 d . U . . .
H54A H -0.0857 0.3178 0.7834 0.428 Uiso 1 1 calc R U . . .
H54B H -0.1173 0.2786 0.7633 0.428 Uiso 1 1 calc R U . . .
H54C H -0.1176 0.3376 0.7551 0.428 Uiso 1 1 calc R U . . .
C55 C -0.0244(8) 0.3473(7) 0.7437(4) 0.222(10) Uani 1 1 d . . . . .
H55A H 0.0109 0.3361 0.7453 0.334 Uiso 1 1 calc R U . . .
H55B H -0.0321 0.3708 0.7602 0.334 Uiso 1 1 calc R U . . .
H55C H -0.0296 0.3644 0.7244 0.334 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7494(2) 0.0943(2) 0.24463(13) 0.285(4) Uani 1 1 d . . . . .
Cl2 Cl -0.1047(3) -0.0269(3) 0.5032(2) 0.395(6) Uani 1 1 d . . . . .


_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 O8 1.756(6) . ?
Ti1 O9 1.762(8) . ?
Ti1 O5 1.917(7) . ?
Ti1 O10 2.016(5) . ?
Ti1 O6 2.166(5) . ?
Ti1 O4 2.209(6) . ?
Ti1 Ti2 3.369(2) . ?
Ti2 O12 1.721(5) . ?
Ti2 O11 1.892(5) . ?
Ti2 O3 1.988(5) . ?
Ti2 O10 2.014(5) . ?
Ti2 O2 2.028(5) . ?
Ti2 O6 2.286(6) . ?
Ti3 O13 1.737(6) . ?
Ti3 O14 1.904(2) . ?
Ti3 O12 1.931(5) . ?
Ti3 O7 2.013(5) 10_666 ?
Ti3 O1 2.046(5) 10_666 ?
Ti3 O11 2.073(5) 10_666 ?
Ti3 Ti4 3.0447(14) . ?
Ti4 O11 1.958(4) . ?
Ti4 O11 1.958(4) 16_656 ?
Ti4 O11 1.958(4) 10_666 ?
Ti4 O11 1.958(4) 7_554 ?
Ti4 O14 1.991(7) . ?
Ti4 O14 1.991(7) 10_666 ?
Ti4 Ti3 3.0446(14) 7_554 ?
Ti4 Ti3 3.0446(13) 10_666 ?
Ti4 Ti3 3.0446(13) 16_656 ?
Ti5 O22 1.769(8) . ?
Ti5 O23 1.779(8) . ?
Ti5 O19 1.925(8) . ?
Ti5 O24 2.021(5) . ?
Ti5 O20 2.169(7) . ?
Ti5 O18 2.173(7) . ?
Ti5 Ti6 3.376(2) . ?
Ti6 O25 1.727(5) . ?
Ti6 O26 1.891(5) . ?
Ti6 O17 2.001(5) . ?
Ti6 O24 2.009(5) . ?
Ti6 O16 2.030(6) 12_667 ?
Ti6 O20 2.253(6) . ?
Ti7 O26 1.954(4) 12_667 ?
Ti7 O26 1.954(4) 14_556 ?
Ti7 O26 1.954(4) 7_454 ?
Ti7 O26 1.954(4) . ?
Ti7 O27 1.988(6) . ?
Ti7 O27 1.989(6) 14_556 ?
Ti7 Ti8 3.0469(14) . ?
Ti7 Ti8 3.0469(14) 12_667 ?
Ti7 Ti8 3.0469(14) 7_454 ?
Ti7 Ti8 3.0469(14) 14_556 ?
Ti8 O28 1.740(6) . ?
Ti8 O27 1.912(2) 14_556 ?
Ti8 O25 1.928(5) 7_454 ?
Ti8 O21 2.003(7) 14_556 ?
Ti8 O15 2.023(5) . ?
Ti8 O26 2.073(5) 14_556 ?
O1 C7 1.260(9) . ?
O1 Ti3 2.046(5) 16_656 ?
O2 C7 1.264(9) . ?
O3 C8 1.259(9) . ?
O4 C8 1.246(9) . ?
O5 C9 1.316(11) . ?
O6 C15 1.281(9) . ?
O7 C15 1.252(9) . ?
O7 Ti3 2.013(5) 16_656 ?
O8 C16 1.439(13) . ?
O9 C19 1.344(19) . ?
O10 C22 1.439(10) . ?
O11 Ti3 2.073(5) 16_656 ?
O13 C25 1.71(3) . ?
O14 Ti3 1.904(2) 7_554 ?
O15 C35 1.251(9) . ?
O16 C35 1.256(9) . ?
O16 Ti6 2.030(6) 14_556 ?
O17 C36 1.300(10) . ?
O18 C36 1.207(10) . ?
O19 C37 1.281(11) . ?
O20 C43 1.281(11) . ?
O21 C43 1.253(12) . ?
O21 Ti8 2.003(7) 12_667 ?
O22 C44 1.397(16) . ?
O23 C47 1.54(2) . ?
O24 C50 1.455(10) . ?
O25 Ti8 1.928(5) 7_454 ?
O26 Ti8 2.073(5) 12_667 ?
O27 Ti8 1.912(2) 12_667 ?
O27 Ti8 1.912(2) 14_556 ?
O28 C53 1.383(14) . ?
C1 C6 1.360(11) . ?
C1 C2 1.380(11) . ?
C1 C7 1.523(10) . ?
C2 C3 1.394(11) . ?
C2 C8 1.510(11) 10_666 ?
C3 C4 1.360(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C2 1.510(11) 16_656 ?
C9 C14 1.408(13) . ?
C9 C10 1.418(12) . ?
C10 C11 1.354(12) . ?
C10 C15 1.465(11) . ?
C11 C12 1.358(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(15) . ?
C12 Cl1 1.707(12) . ?
C13 C14 1.347(15) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C18 1.465(17) . ?
C16 C17 1.500(17) . ?
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 C20 1.36(2) . ?
C19 C21 1.42(2) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.459(16) . ?
C22 C23 1.461(16) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.50(3) . ?
C25 C27 1.503(18) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 C34 1.383(12) . ?
C29 C30 1.393(12) . ?
C29 C35 1.529(11) . ?
C30 C31 1.385(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.340(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.398(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(12) . ?
C33 H33 0.9300 . ?
C34 C36 1.499(12) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C38 C43 1.459(10) . ?
C39 C40 1.3900 . ?
C39 H39 0.9300 . ?
C40 C41 1.3900 . ?
C40 Cl2 1.765(11) . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C44 C45 1.35(3) . ?
C44 C46 1.35(2) . ?
C44 H44 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.36(3) . ?
C47 C48 1.46(4) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C52 1.501(14) . ?
C50 C51 1.510(13) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.26(2) . ?
C53 C55 1.44(2) . ?
C53 H53 0.9800 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 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
O8 Ti1 O9 100.5(3) . . ?
O8 Ti1 O5 95.2(3) . . ?
O9 Ti1 O5 96.0(3) . . ?
O8 Ti1 O10 104.3(3) . . ?
O9 Ti1 O10 94.0(3) . . ?
O5 Ti1 O10 156.0(3) . . ?
O8 Ti1 O6 167.9(3) . . ?
O9 Ti1 O6 91.6(3) . . ?
O5 Ti1 O6 83.6(2) . . ?
O10 Ti1 O6 74.4(2) . . ?
O8 Ti1 O4 88.8(3) . . ?
O9 Ti1 O4 170.6(3) . . ?
O5 Ti1 O4 84.5(3) . . ?
O10 Ti1 O4 82.1(2) . . ?
O6 Ti1 O4 79.1(2) . . ?
O8 Ti1 Ti2 133.6(2) . . ?
O9 Ti1 Ti2 100.4(2) . . ?
O5 Ti1 Ti2 123.1(2) . . ?
O10 Ti1 Ti2 33.25(15) . . ?
O6 Ti1 Ti2 42.18(15) . . ?
O4 Ti1 Ti2 71.72(15) . . ?
O12 Ti2 O11 98.0(2) . . ?
O12 Ti2 O3 96.8(2) . . ?
O11 Ti2 O3 91.2(2) . . ?
O12 Ti2 O10 97.4(2) . . ?
O11 Ti2 O10 164.4(2) . . ?
O3 Ti2 O10 88.4(2) . . ?
O12 Ti2 O2 100.6(2) . . ?
O11 Ti2 O2 88.6(2) . . ?
O3 Ti2 O2 162.5(2) . . ?
O10 Ti2 O2 87.2(2) . . ?
O12 Ti2 O6 168.7(2) . . ?
O11 Ti2 O6 92.8(2) . . ?
O3 Ti2 O6 79.9(2) . . ?
O10 Ti2 O6 71.8(2) . . ?
O2 Ti2 O6 82.6(2) . . ?
O12 Ti2 Ti1 129.29(17) . . ?
O11 Ti2 Ti1 131.90(15) . . ?
O3 Ti2 Ti1 76.82(15) . . ?
O10 Ti2 Ti1 33.28(16) . . ?
O2 Ti2 Ti1 90.36(15) . . ?
O6 Ti2 Ti1 39.51(14) . . ?
O13 Ti3 O14 98.6(3) . . ?
O13 Ti3 O12 96.6(2) . . ?
O14 Ti3 O12 96.36(17) . . ?
O13 Ti3 O7 93.1(2) . 10_666 ?
O14 Ti3 O7 167.9(2) . 10_666 ?
O12 Ti3 O7 85.4(2) . 10_666 ?
O13 Ti3 O1 94.4(2) . 10_666 ?
O14 Ti3 O1 91.44(16) . 10_666 ?
O12 Ti3 O1 165.4(2) . 10_666 ?
O7 Ti3 O1 84.5(2) 10_666 10_666 ?
O13 Ti3 O11 175.6(2) . 10_666 ?
O14 Ti3 O11 77.0(2) . 10_666 ?
O12 Ti3 O11 84.4(2) . 10_666 ?
O7 Ti3 O11 91.3(2) 10_666 10_666 ?
O1 Ti3 O11 85.3(2) 10_666 10_666 ?
O13 Ti3 Ti4 136.36(18) . . ?
O14 Ti3 Ti4 39.6(2) . . ?
O12 Ti3 Ti4 80.74(15) . . ?
O7 Ti3 Ti4 129.66(17) 10_666 . ?
O1 Ti3 Ti4 97.80(15) 10_666 . ?
O11 Ti3 Ti4 39.54(12) 10_666 . ?
O11 Ti4 O11 92.55(6) . 16_656 ?
O11 Ti4 O11 92.55(6) . 10_666 ?
O11 Ti4 O11 155.7(3) 16_656 10_666 ?
O11 Ti4 O11 155.7(3) . 7_554 ?
O11 Ti4 O11 92.55(6) 16_656 7_554 ?
O11 Ti4 O11 92.55(6) 10_666 7_554 ?
O11 Ti4 O14 102.17(14) . . ?
O11 Ti4 O14 77.83(14) 16_656 . ?
O11 Ti4 O14 77.83(14) 10_666 . ?
O11 Ti4 O14 102.17(14) 7_554 . ?
O11 Ti4 O14 77.83(14) . 10_666 ?
O11 Ti4 O14 102.17(14) 16_656 10_666 ?
O11 Ti4 O14 102.17(14) 10_666 10_666 ?
O11 Ti4 O14 77.83(14) 7_554 10_666 ?
O14 Ti4 O14 180.0 . 10_666 ?
O11 Ti4 Ti3 109.68(14) . 7_554 ?
O11 Ti4 Ti3 42.39(14) 16_656 7_554 ?
O11 Ti4 Ti3 113.86(14) 10_666 7_554 ?
O11 Ti4 Ti3 89.85(14) 7_554 7_554 ?
O14 Ti4 Ti3 37.58(3) . 7_554 ?
O14 Ti4 Ti3 142.42(3) 10_666 7_554 ?
O11 Ti4 Ti3 113.86(14) . 10_666 ?
O11 Ti4 Ti3 109.68(14) 16_656 10_666 ?
O11 Ti4 Ti3 89.85(14) 10_666 10_666 ?
O11 Ti4 Ti3 42.39(14) 7_554 10_666 ?
O14 Ti4 Ti3 142.42(3) . 10_666 ?
O14 Ti4 Ti3 37.58(3) 10_666 10_666 ?
Ti3 Ti4 Ti3 128.91(3) 7_554 10_666 ?
O11 Ti4 Ti3 42.39(14) . 16_656 ?
O11 Ti4 Ti3 89.85(14) 16_656 16_656 ?
O11 Ti4 Ti3 109.68(14) 10_666 16_656 ?
O11 Ti4 Ti3 113.86(14) 7_554 16_656 ?
O14 Ti4 Ti3 142.42(3) . 16_656 ?
O14 Ti4 Ti3 37.58(3) 10_666 16_656 ?
Ti3 Ti4 Ti3 128.91(3) 7_554 16_656 ?
Ti3 Ti4 Ti3 75.16(5) 10_666 16_656 ?
O11 Ti4 Ti3 89.85(14) . . ?
O11 Ti4 Ti3 113.86(14) 16_656 . ?
O11 Ti4 Ti3 42.39(14) 10_666 . ?
O11 Ti4 Ti3 109.68(14) 7_554 . ?
O14 Ti4 Ti3 37.58(3) . . ?
O14 Ti4 Ti3 142.42(3) 10_666 . ?
Ti3 Ti4 Ti3 75.16(5) 7_554 . ?
Ti3 Ti4 Ti3 128.91(3) 10_666 . ?
Ti3 Ti4 Ti3 128.91(3) 16_656 . ?
O22 Ti5 O23 100.3(4) . . ?
O22 Ti5 O19 97.3(4) . . ?
O23 Ti5 O19 98.1(4) . . ?
O22 Ti5 O24 94.7(3) . . ?
O23 Ti5 O24 103.0(3) . . ?
O19 Ti5 O24 153.4(3) . . ?
O22 Ti5 O20 93.6(3) . . ?
O23 Ti5 O20 165.8(3) . . ?
O19 Ti5 O20 82.9(3) . . ?
O24 Ti5 O20 72.6(2) . . ?
O22 Ti5 O18 173.7(3) . . ?
O23 Ti5 O18 85.9(3) . . ?
O19 Ti5 O18 82.8(3) . . ?
O24 Ti5 O18 82.8(2) . . ?
O20 Ti5 O18 80.1(2) . . ?
O22 Ti5 Ti6 103.1(2) . . ?
O23 Ti5 Ti6 130.9(3) . . ?
O19 Ti5 Ti6 120.7(3) . . ?
O24 Ti5 Ti6 32.98(16) . . ?
O20 Ti5 Ti6 41.15(16) . . ?
O18 Ti5 Ti6 71.70(16) . . ?
O25 Ti6 O26 97.6(2) . . ?
O25 Ti6 O17 95.3(2) . . ?
O26 Ti6 O17 91.3(2) . . ?
O25 Ti6 O24 98.3(2) . . ?
O26 Ti6 O24 163.9(2) . . ?
O17 Ti6 O24 89.8(2) . . ?
O25 Ti6 O16 101.0(2) . 12_667 ?
O26 Ti6 O16 88.0(2) . 12_667 ?
O17 Ti6 O16 163.7(2) . 12_667 ?
O24 Ti6 O16 86.5(2) . 12_667 ?
O25 Ti6 O20 168.2(2) . . ?
O26 Ti6 O20 93.3(2) . . ?
O17 Ti6 O20 79.9(2) . . ?
O24 Ti6 O20 71.1(2) . . ?
O16 Ti6 O20 83.9(2) 12_667 . ?
O25 Ti6 Ti5 129.20(17) . . ?
O26 Ti6 Ti5 132.10(15) . . ?
O17 Ti6 Ti5 76.58(15) . . ?
O24 Ti6 Ti5 33.21(16) . . ?
O16 Ti6 Ti5 91.89(15) 12_667 . ?
O20 Ti6 Ti5 39.31(17) . . ?
O26 Ti7 O26 155.9(3) 12_667 14_556 ?
O26 Ti7 O26 92.51(6) 12_667 7_454 ?
O26 Ti7 O26 92.51(6) 14_556 7_454 ?
O26 Ti7 O26 92.51(6) 12_667 . ?
O26 Ti7 O26 92.51(6) 14_556 . ?
O26 Ti7 O26 155.9(3) 7_454 . ?
O26 Ti7 O27 102.07(14) 12_667 . ?
O26 Ti7 O27 102.07(14) 14_556 . ?
O26 Ti7 O27 77.93(14) 7_454 . ?
O26 Ti7 O27 77.93(14) . . ?
O26 Ti7 O27 77.93(14) 12_667 14_556 ?
O26 Ti7 O27 77.93(14) 14_556 14_556 ?
O26 Ti7 O27 102.07(14) 7_454 14_556 ?
O26 Ti7 O27 102.07(14) . 14_556 ?
O27 Ti7 O27 180.0 . 14_556 ?
O26 Ti7 Ti8 114.11(14) 12_667 . ?
O26 Ti7 Ti8 42.33(14) 14_556 . ?
O26 Ti7 Ti8 89.76(13) 7_454 . ?
O26 Ti7 Ti8 109.58(14) . . ?
O27 Ti7 Ti8 142.27(3) . . ?
O27 Ti7 Ti8 37.73(3) 14_556 . ?
O26 Ti7 Ti8 109.57(14) 12_667 12_667 ?
O26 Ti7 Ti8 89.76(13) 14_556 12_667 ?
O26 Ti7 Ti8 114.11(14) 7_454 12_667 ?
O26 Ti7 Ti8 42.32(14) . 12_667 ?
O27 Ti7 Ti8 37.73(3) . 12_667 ?
O27 Ti7 Ti8 142.27(3) 14_556 12_667 ?
Ti8 Ti7 Ti8 128.72(4) . 12_667 ?
O26 Ti7 Ti8 42.33(14) 12_667 7_454 ?
O26 Ti7 Ti8 114.11(14) 14_556 7_454 ?
O26 Ti7 Ti8 109.57(14) 7_454 7_454 ?
O26 Ti7 Ti8 89.76(13) . 7_454 ?
O27 Ti7 Ti8 142.27(3) . 7_454 ?
O27 Ti7 Ti8 37.73(3) 14_556 7_454 ?
Ti8 Ti7 Ti8 75.47(6) . 7_454 ?
Ti8 Ti7 Ti8 128.72(4) 12_667 7_454 ?
O26 Ti7 Ti8 89.76(13) 12_667 14_556 ?
O26 Ti7 Ti8 109.57(14) 14_556 14_556 ?
O26 Ti7 Ti8 42.33(14) 7_454 14_556 ?
O26 Ti7 Ti8 114.11(14) . 14_556 ?
O27 Ti7 Ti8 37.73(3) . 14_556 ?
O27 Ti7 Ti8 142.27(3) 14_556 14_556 ?
Ti8 Ti7 Ti8 128.71(4) . 14_556 ?
Ti8 Ti7 Ti8 75.47(6) 12_667 14_556 ?
Ti8 Ti7 Ti8 128.72(4) 7_454 14_556 ?
O28 Ti8 O27 97.7(3) . 14_556 ?
O28 Ti8 O25 96.1(2) . 7_454 ?
O27 Ti8 O25 96.86(18) 14_556 7_454 ?
O28 Ti8 O21 94.5(3) . 14_556 ?
O27 Ti8 O21 167.0(3) 14_556 14_556 ?
O25 Ti8 O21 86.1(2) 7_454 14_556 ?
O28 Ti8 O15 95.0(2) . . ?
O27 Ti8 O15 90.91(19) 14_556 . ?
O25 Ti8 O15 165.4(3) 7_454 . ?
O21 Ti8 O15 83.7(3) 14_556 . ?
O28 Ti8 O26 174.4(3) . 14_556 ?
O27 Ti8 O26 76.8(2) 14_556 14_556 ?
O25 Ti8 O26 83.5(2) 7_454 14_556 ?
O21 Ti8 O26 91.0(2) 14_556 14_556 ?
O15 Ti8 O26 86.3(2) . 14_556 ?
O28 Ti8 Ti7 135.0(2) . . ?
O27 Ti8 Ti7 39.54(19) 14_556 . ?
O25 Ti8 Ti7 80.54(15) 7_454 . ?
O21 Ti8 Ti7 129.5(2) 14_556 . ?
O15 Ti8 Ti7 98.06(16) . . ?
O26 Ti8 Ti7 39.40(13) 14_556 . ?
C7 O1 Ti3 137.6(5) . 16_656 ?
C7 O2 Ti2 133.6(5) . . ?
C8 O3 Ti2 133.8(5) . . ?
C8 O4 Ti1 131.1(5) . . ?
C9 O5 Ti1 134.4(6) . . ?
C15 O6 Ti1 129.6(5) . . ?
C15 O6 Ti2 131.7(5) . . ?
Ti1 O6 Ti2 98.3(2) . . ?
C15 O7 Ti3 143.2(6) . 16_656 ?
C16 O8 Ti1 163.4(11) . . ?
C19 O9 Ti1 152.8(12) . . ?
C22 O10 Ti2 127.0(6) . . ?
C22 O10 Ti1 119.4(5) . . ?
Ti2 O10 Ti1 113.5(3) . . ?
Ti2 O11 Ti4 127.6(2) . . ?
Ti2 O11 Ti3 129.1(2) . 16_656 ?
Ti4 O11 Ti3 98.07(19) . 16_656 ?
Ti2 O12 Ti3 143.6(3) . . ?
C25 O13 Ti3 159.5(11) . . ?
Ti3 O14 Ti3 154.4(4) 7_554 . ?
Ti3 O14 Ti4 102.8(2) 7_554 . ?
Ti3 O14 Ti4 102.8(2) . . ?
C35 O15 Ti8 136.6(5) . . ?
C35 O16 Ti6 135.1(5) . 14_556 ?
C36 O17 Ti6 131.7(6) . . ?
C36 O18 Ti5 132.6(6) . . ?
C37 O19 Ti5 135.3(7) . . ?
C43 O20 Ti5 129.1(6) . . ?
C43 O20 Ti6 131.3(6) . . ?
Ti5 O20 Ti6 99.5(3) . . ?
C43 O21 Ti8 144.2(6) . 12_667 ?
C44 O22 Ti5 150.9(13) . . ?
C47 O23 Ti5 158.0(15) . . ?
C50 O24 Ti6 128.7(5) . . ?
C50 O24 Ti5 117.4(5) . . ?
Ti6 O24 Ti5 113.8(3) . . ?
Ti6 O25 Ti8 144.0(3) . 7_454 ?
Ti6 O26 Ti7 128.0(2) . . ?
Ti6 O26 Ti8 128.5(2) . 12_667 ?
Ti7 O26 Ti8 98.3(2) . 12_667 ?
Ti8 O27 Ti8 154.5(4) 12_667 14_556 ?
Ti8 O27 Ti7 102.73(19) 12_667 . ?
Ti8 O27 Ti7 102.73(19) 14_556 . ?
C53 O28 Ti8 164.6(9) . . ?
C6 C1 C2 120.3(8) . . ?
C6 C1 C7 116.9(8) . . ?
C2 C1 C7 122.8(7) . . ?
C1 C2 C3 117.8(8) . . ?
C1 C2 C8 121.7(7) . 10_666 ?
C3 C2 C8 120.2(8) . 10_666 ?
C4 C3 C2 122.3(9) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 119.2(9) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.2(9) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C1 C6 C5 122.0(10) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O1 C7 O2 126.5(7) . . ?
O1 C7 C1 115.6(7) . . ?
O2 C7 C1 117.4(8) . . ?
O4 C8 O3 126.1(8) . . ?
O4 C8 C2 118.9(7) . 16_656 ?
O3 C8 C2 114.9(8) . 16_656 ?
O5 C9 C14 118.0(10) . . ?
O5 C9 C10 124.6(9) . . ?
C14 C9 C10 117.4(10) . . ?
C11 C10 C9 119.4(8) . . ?
C11 C10 C15 119.1(8) . . ?
C9 C10 C15 121.5(9) . . ?
C10 C11 C12 121.8(10) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 120.0(11) . . ?
C11 C12 Cl1 121.1(9) . . ?
C13 C12 Cl1 118.9(10) . . ?
C14 C13 C12 119.8(11) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.3(11) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
O7 C15 O6 121.3(7) . . ?
O7 C15 C10 115.5(8) . . ?
O6 C15 C10 123.1(8) . . ?
O8 C16 C18 103.1(17) . . ?
O8 C16 C17 107.5(18) . . ?
C18 C16 C17 111.8(17) . . ?
O8 C16 H16 111.4 . . ?
C18 C16 H16 111.4 . . ?
C17 C16 H16 111.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C19 C20 117(2) . . ?
O9 C19 C21 116.9(17) . . ?
C20 C19 C21 117.4(18) . . ?
O9 C19 H19 100.2 . . ?
C20 C19 H19 100.2 . . ?
C21 C19 H19 100.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 C24 111.6(10) . . ?
O10 C22 C23 112.3(11) . . ?
C24 C22 C23 124.1(12) . . ?
O10 C22 H22 101.6 . . ?
C24 C22 H22 101.6 . . ?
C23 C22 H22 101.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 156(3) . . ?
C26 C25 O13 95(2) . . ?
C27 C25 O13 86(2) . . ?
C26 C25 H25 101.7 . . ?
C27 C25 H25 101.7 . . ?
O13 C25 H25 101.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C29 C30 119.3(9) . . ?
C34 C29 C35 124.6(8) . . ?
C30 C29 C35 116.0(9) . . ?
C31 C30 C29 119.8(10) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 121.3(10) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.4(10) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 120.6(10) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C29 119.5(9) . . ?
C33 C34 C36 118.9(9) . . ?
C29 C34 C36 121.7(8) . . ?
O15 C35 O16 126.6(7) . . ?
O15 C35 C29 116.3(8) . . ?
O16 C35 C29 116.8(8) . . ?
O18 C36 O17 126.6(9) . . ?
O18 C36 C34 119.6(8) . . ?
O17 C36 C34 113.7(8) . . ?
O19 C37 C38 123.5(7) . . ?
O19 C37 C42 116.5(7) . . ?
C38 C37 C42 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C43 115.1(8) . . ?
C37 C38 C43 124.6(8) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 Cl2 123.1(7) . . ?
C39 C40 Cl2 116.9(7) . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
O21 C43 O20 121.0(8) . . ?
O21 C43 C38 118.7(10) . . ?
O20 C43 C38 120.3(11) . . ?
C45 C44 O22 110(2) . . ?
C45 C44 C46 117(2) . . ?
O22 C44 C46 113.6(18) . . ?
C45 C44 H44 105.0 . . ?
O22 C44 H44 105.0 . . ?
C46 C44 H44 105.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 93(3) . . ?
C49 C47 O23 106(3) . . ?
C48 C47 O23 100(2) . . ?
C49 C47 H47 117.9 . . ?
C48 C47 H47 117.9 . . ?
O23 C47 H47 117.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O24 C50 C52 109.9(9) . . ?
O24 C50 C51 110.7(8) . . ?
C52 C50 C51 114.9(10) . . ?
O24 C50 H50 107.0 . . ?
C52 C50 H50 107.0 . . ?
C51 C50 H50 107.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 O28 118(2) . . ?
C54 C53 C55 114.2(16) . . ?
O28 C53 C55 116.0(13) . . ?
C54 C53 H53 101.5 . . ?
O28 C53 H53 101.5 . . ?
C55 C53 H53 101.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

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
O9 Ti1 O8 C16 103(4) . . . . ?
O5 Ti1 O8 C16 6(4) . . . . ?
O10 Ti1 O8 C16 -160(4) . . . . ?
O6 Ti1 O8 C16 -78(4) . . . . ?
O4 Ti1 O8 C16 -78(4) . . . . ?
Ti2 Ti1 O8 C16 -141(4) . . . . ?
O8 Ti1 O9 C19 -29(3) . . . . ?
O5 Ti1 O9 C19 67(3) . . . . ?
O10 Ti1 O9 C19 -134(3) . . . . ?
O6 Ti1 O9 C19 151(3) . . . . ?
Ti2 Ti1 O9 C19 -167(3) . . . . ?
O12 Ti2 O11 Ti4 -3.4(3) . . . . ?
O3 Ti2 O11 Ti4 -100.4(3) . . . . ?
O10 Ti2 O11 Ti4 171.1(7) . . . . ?
O2 Ti2 O11 Ti4 97.1(3) . . . . ?
O6 Ti2 O11 Ti4 179.6(3) . . . . ?
Ti1 Ti2 O11 Ti4 -173.74(16) . . . . ?
O12 Ti2 O11 Ti3 -152.1(3) . . . 16_656 ?
O3 Ti2 O11 Ti3 110.8(3) . . . 16_656 ?
O10 Ti2 O11 Ti3 22.4(10) . . . 16_656 ?
O2 Ti2 O11 Ti3 -51.6(3) . . . 16_656 ?
O6 Ti2 O11 Ti3 30.9(3) . . . 16_656 ?
Ti1 Ti2 O11 Ti3 37.5(4) . . . 16_656 ?
O11 Ti2 O12 Ti3 1.8(5) . . . . ?
O3 Ti2 O12 Ti3 94.0(5) . . . . ?
O10 Ti2 O12 Ti3 -176.8(5) . . . . ?
O2 Ti2 O12 Ti3 -88.3(5) . . . . ?
O6 Ti2 O12 Ti3 166.2(9) . . . . ?
Ti1 Ti2 O12 Ti3 172.5(3) . . . . ?
O14 Ti3 O13 C25 -127(3) . . . . ?
O12 Ti3 O13 C25 -30(3) . . . . ?
O7 Ti3 O13 C25 56(3) 10_666 . . . ?
O1 Ti3 O13 C25 141(3) 10_666 . . . ?
Ti4 Ti3 O13 C25 -113(3) . . . . ?
O23 Ti5 O22 C44 34(2) . . . . ?
O19 Ti5 O22 C44 -65(2) . . . . ?
O24 Ti5 O22 C44 138(2) . . . . ?
O20 Ti5 O22 C44 -149(2) . . . . ?
Ti6 Ti5 O22 C44 171(2) . . . . ?
O22 Ti5 O23 C47 -162(3) . . . . ?
O19 Ti5 O23 C47 -63(3) . . . . ?
O24 Ti5 O23 C47 101(3) . . . . ?
O20 Ti5 O23 C47 30(4) . . . . ?
O18 Ti5 O23 C47 19(3) . . . . ?
Ti6 Ti5 O23 C47 80(3) . . . . ?
O26 Ti6 O25 Ti8 2.4(6) . . . 7_454 ?
O17 Ti6 O25 Ti8 -89.6(6) . . . 7_454 ?
O24 Ti6 O25 Ti8 179.8(5) . . . 7_454 ?
O16 Ti6 O25 Ti8 91.8(6) 12_667 . . 7_454 ?
O20 Ti6 O25 Ti8 -154.9(9) . . . 7_454 ?
Ti5 Ti6 O25 Ti8 -166.6(4) . . . 7_454 ?
O25 Ti6 O26 Ti7 2.1(4) . . . . ?
O17 Ti6 O26 Ti7 97.7(3) . . . . ?
O24 Ti6 O26 Ti7 -168.6(7) . . . . ?
O16 Ti6 O26 Ti7 -98.7(3) 12_667 . . . ?
O20 Ti6 O26 Ti7 177.6(3) . . . . ?
Ti5 Ti6 O26 Ti7 170.62(17) . . . . ?
O25 Ti6 O26 Ti8 150.8(3) . . . 12_667 ?
O17 Ti6 O26 Ti8 -113.7(3) . . . 12_667 ?
O24 Ti6 O26 Ti8 -19.9(10) . . . 12_667 ?
O16 Ti6 O26 Ti8 50.0(3) 12_667 . . 12_667 ?
O20 Ti6 O26 Ti8 -33.7(3) . . . 12_667 ?
Ti5 Ti6 O26 Ti8 -40.7(4) . . . 12_667 ?
O27 Ti8 O28 C53 86(4) 14_556 . . . ?
O25 Ti8 O28 C53 -11(4) 7_454 . . . ?
O21 Ti8 O28 C53 -98(4) 14_556 . . . ?
O15 Ti8 O28 C53 178(4) . . . . ?
Ti7 Ti8 O28 C53 71(4) . . . . ?
C6 C1 C2 C3 1.5(13) . . . . ?
C7 C1 C2 C3 -175.6(8) . . . . ?
C6 C1 C2 C8 -173.1(8) . . . 10_666 ?
C7 C1 C2 C8 9.9(12) . . . 10_666 ?
C1 C2 C3 C4 1.1(14) . . . . ?
C8 C2 C3 C4 175.7(9) 10_666 . . . ?
C2 C3 C4 C5 -3.7(16) . . . . ?
C3 C4 C5 C6 3.7(16) . . . . ?
C2 C1 C6 C5 -1.3(15) . . . . ?
C7 C1 C6 C5 175.9(9) . . . . ?
C4 C5 C6 C1 -1.2(16) . . . . ?
Ti3 O1 C7 O2 -6.6(13) 16_656 . . . ?
Ti3 O1 C7 C1 -178.5(5) 16_656 . . . ?
Ti2 O2 C7 O1 -1.9(12) . . . . ?
Ti2 O2 C7 C1 169.9(5) . . . . ?
C6 C1 C7 O1 65.2(10) . . . . ?
C2 C1 C7 O1 -117.7(9) . . . . ?
C6 C1 C7 O2 -107.5(9) . . . . ?
C2 C1 C7 O2 69.7(10) . . . . ?
Ti1 O4 C8 O3 1.0(13) . . . . ?
Ti1 O4 C8 C2 179.8(5) . . . 16_656 ?
Ti2 O3 C8 O4 6.6(14) . . . . ?
Ti2 O3 C8 C2 -172.2(5) . . . 16_656 ?
Ti1 O5 C9 C14 -162.7(8) . . . . ?
Ti1 O5 C9 C10 18.1(16) . . . . ?
O5 C9 C10 C11 177.6(10) . . . . ?
C14 C9 C10 C11 -1.6(15) . . . . ?
O5 C9 C10 C15 0.9(16) . . . . ?
C14 C9 C10 C15 -178.3(9) . . . . ?
C9 C10 C11 C12 2.4(18) . . . . ?
C15 C10 C11 C12 179.2(12) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C11 C12 Cl1 -179.6(10) . . . . ?
C11 C12 C13 C14 -4(3) . . . . ?
Cl1 C12 C13 C14 176.0(13) . . . . ?
C12 C13 C14 C9 5(2) . . . . ?
O5 C9 C14 C13 178.8(13) . . . . ?
C10 C9 C14 C13 -1.9(19) . . . . ?
Ti3 O7 C15 O6 1.6(14) 16_656 . . . ?
Ti3 O7 C15 C10 179.1(6) 16_656 . . . ?
Ti1 O6 C15 O7 173.6(5) . . . . ?
Ti2 O6 C15 O7 -14.8(12) . . . . ?
Ti1 O6 C15 C10 -3.7(12) . . . . ?
Ti2 O6 C15 C10 167.8(6) . . . . ?
C11 C10 C15 O7 -0.9(13) . . . . ?
C9 C10 C15 O7 175.9(8) . . . . ?
C11 C10 C15 O6 176.6(9) . . . . ?
C9 C10 C15 O6 -6.7(13) . . . . ?
Ti1 O8 C16 C18 -3(5) . . . . ?
Ti1 O8 C16 C17 -121(4) . . . . ?
Ti1 O9 C19 C20 -85(4) . . . . ?
Ti1 O9 C19 C21 129(2) . . . . ?
Ti2 O10 C22 C24 57.3(14) . . . . ?
Ti1 O10 C22 C24 -118.8(10) . . . . ?
Ti2 O10 C22 C23 -87.2(12) . . . . ?
Ti1 O10 C22 C23 96.7(11) . . . . ?
Ti3 O13 C25 C26 81(4) . . . . ?
Ti3 O13 C25 C27 -123(3) . . . . ?
C34 C29 C30 C31 -0.9(17) . . . . ?
C35 C29 C30 C31 178.5(11) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C31 C32 C33 C34 3.3(19) . . . . ?
C32 C33 C34 C29 -3.5(16) . . . . ?
C32 C33 C34 C36 177.8(10) . . . . ?
C30 C29 C34 C33 2.3(15) . . . . ?
C35 C29 C34 C33 -177.1(9) . . . . ?
C30 C29 C34 C36 -179.0(10) . . . . ?
C35 C29 C34 C36 1.6(15) . . . . ?
Ti8 O15 C35 O16 -3.5(14) . . . . ?
Ti8 O15 C35 C29 -176.9(6) . . . . ?
Ti6 O16 C35 O15 -0.8(13) 14_556 . . . ?
Ti6 O16 C35 C29 172.6(6) 14_556 . . . ?
C34 C29 C35 O15 -109.3(10) . . . . ?
C30 C29 C35 O15 71.4(12) . . . . ?
C34 C29 C35 O16 76.7(12) . . . . ?
C30 C29 C35 O16 -102.7(10) . . . . ?
Ti5 O18 C36 O17 -6.8(17) . . . . ?
Ti5 O18 C36 C34 175.5(6) . . . . ?
Ti6 O17 C36 O18 -4.2(16) . . . . ?
Ti6 O17 C36 C34 173.6(6) . . . . ?
C33 C34 C36 O18 15.2(15) . . . . ?
C29 C34 C36 O18 -163.5(10) . . . . ?
C33 C34 C36 O17 -162.8(9) . . . . ?
C29 C34 C36 O17 18.5(13) . . . . ?
Ti5 O19 C37 C38 -10.8(15) . . . . ?
Ti5 O19 C37 C42 168.5(7) . . . . ?
O19 C37 C38 C39 179.3(10) . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
O19 C37 C38 C43 -6.9(11) . . . . ?
C42 C37 C38 C43 173.9(8) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C43 C38 C39 C40 -174.4(7) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 Cl2 -178.7(8) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
Cl2 C40 C41 C42 178.6(9) . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
O19 C37 C42 C41 -179.3(10) . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
Ti8 O21 C43 O20 -13.5(17) 12_667 . . . ?
Ti8 O21 C43 C38 165.2(7) 12_667 . . . ?
Ti5 O20 C43 O21 -167.1(6) . . . . ?
Ti6 O20 C43 O21 15.4(14) . . . . ?
Ti5 O20 C43 C38 14.2(12) . . . . ?
Ti6 O20 C43 C38 -163.3(5) . . . . ?
C39 C38 C43 O21 -1.0(11) . . . . ?
C37 C38 C43 O21 -175.2(7) . . . . ?
C39 C38 C43 O20 177.7(7) . . . . ?
C37 C38 C43 O20 3.6(12) . . . . ?
Ti5 O22 C44 C45 -77(3) . . . . ?
Ti5 O22 C44 C46 56(4) . . . . ?
Ti5 O23 C47 C49 42(5) . . . . ?
Ti5 O23 C47 C48 138(4) . . . . ?
Ti6 O24 C50 C52 76.5(10) . . . . ?
Ti5 O24 C50 C52 -107.1(8) . . . . ?
Ti6 O24 C50 C51 -51.4(12) . . . . ?
Ti5 O24 C50 C51 125.0(8) . . . . ?
Ti8 O28 C53 C54 106(4) . . . . ?
Ti8 O28 C53 C55 -35(5) . . . . ?

_refine_diff_density_max         0.513
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.059


########End

