# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_cu_221029f_0m
_database_code_depnum_ccdc_archive 'CCDC 2294728'
loop_
_audit_author_name
_audit_author_address
'Jinle Hou'
;Liaocheng University
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H26 O12 Ti2'
_chemical_formula_sum            'C20 H26 O12 Ti2'
_chemical_formula_weight         554.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.0139(15)
_cell_length_b                   14.186(2)
_cell_length_c                   8.9545(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.487(7)
_cell_angle_gamma                90
_cell_volume                     1145.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.567
_cell_measurement_theta_min      5.816
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.509
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1339 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.6730.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10855
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.561
_diffrn_reflns_theta_max         66.561
_diffrn_reflns_theta_min         5.816
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1857
_reflns_number_total             2008
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0712P)²+1.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5A), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.63266(5) 0.44222(3) 0.58948(5) 0.0171(2) Uani 1 1 d . . . . .
O1 O 0.4058(2) 0.44511(12) 0.5413(2) 0.0203(4) Uani 1 1 d . . . . .
O2 O 0.5585(2) 0.33785(13) 0.7088(2) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.5580(2) 0.53135(14) 0.7720(2) 0.0247(5) Uani 1 1 d . . . . .
O4 O 0.8057(2) 0.47091(15) 0.6885(2) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.6429(2) 0.34100(13) 0.1446(2) 0.0257(5) Uani 1 1 d . . . . .
H5 H 0.596500 0.391722 0.156819 0.039 Uiso 1 1 d R U . . .
O6 O 0.7141(2) 0.37352(15) 0.4481(2) 0.0298(5) Uani 1 1 d . . . . .
C1 C 0.4102(3) 0.33539(18) 0.7322(3) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.3230(3) 0.39551(18) 0.6414(3) 0.0195(6) Uani 1 1 d . . . . .
C3 C 0.1717(3) 0.40010(19) 0.6563(3) 0.0255(6) Uani 1 1 d . . . . .
H3 H 0.113883 0.440633 0.594679 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1052(3) 0.3437(2) 0.7643(4) 0.0301(7) Uani 1 1 d . . . . .
H4 H 0.000791 0.346266 0.777007 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1896(4) 0.2841(2) 0.8532(4) 0.0315(7) Uani 1 1 d . . . . .
H5A H 0.142198 0.246217 0.926063 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3431(3) 0.27896(19) 0.8372(3) 0.0267(6) Uani 1 1 d . . . . .
H6 H 0.400338 0.237351 0.897610 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6654(4) 0.5302(3) 0.8901(4) 0.0365(8) Uani 1 1 d . . . . .
H7A H 0.654065 0.472902 0.952078 0.044 Uiso 1 1 calc R U . . .
H7B H 0.654076 0.586327 0.954803 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8133(4) 0.5309(3) 0.8158(4) 0.0398(8) Uani 1 1 d . . . . .
H8A H 0.839003 0.595883 0.784879 0.048 Uiso 1 1 calc R U . . .
H8B H 0.890846 0.508196 0.885992 0.048 Uiso 1 1 calc R U . . .
C9 C 0.8101(3) 0.3230(2) 0.3573(3) 0.0285(7) Uani 1 1 d . . . . .
H9A H 0.789338 0.254707 0.366706 0.034 Uiso 1 1 calc R U . . .
H9B H 0.913812 0.334220 0.389843 0.034 Uiso 1 1 calc R U . . .
C10 C 0.7910(3) 0.3528(2) 0.1963(3) 0.0274(6) Uani 1 1 d . . . . .
H10A H 0.819538 0.419900 0.186222 0.033 Uiso 1 1 calc R U . . .
H10B H 0.858240 0.315078 0.133074 0.033 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 Ti1 3.3029(9) 3_666 ?
Ti1 O1 2.087(2) . ?
Ti1 O1 2.0098(18) 3_666 ?
Ti1 O2 1.9474(19) . ?
Ti1 O3 2.178(2) . ?
Ti1 O4 1.833(2) . ?
Ti1 O6 1.763(2) . ?
O1 C2 1.366(3) . ?
O2 C1 1.356(4) . ?
O3 C7 1.428(4) . ?
O4 C8 1.424(4) . ?
O5 H5 0.8401 . ?
O5 C10 1.419(4) . ?
O6 C9 1.391(3) . ?
C1 C2 1.412(4) . ?
C1 C6 1.379(4) . ?
C2 C3 1.373(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5A 0.9500 . ?
C5 C6 1.394(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.495(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 Ti1 35.48(5) . 3_666 ?
O1 Ti1 Ti1 37.06(6) 3_666 3_666 ?
O1 Ti1 O1 72.55(8) 3_666 . ?
O1 Ti1 O3 85.57(8) 3_666 . ?
O1 Ti1 O3 80.51(7) . . ?
O2 Ti1 Ti1 113.15(6) . 3_666 ?
O2 Ti1 O1 77.77(7) . . ?
O2 Ti1 O1 150.00(8) . 3_666 ?
O2 Ti1 O3 85.41(8) . . ?
O3 Ti1 Ti1 81.31(5) . 3_666 ?
O4 Ti1 Ti1 137.22(7) . 3_666 ?
O4 Ti1 O1 157.50(9) . . ?
O4 Ti1 O1 104.30(9) . 3_666 ?
O4 Ti1 O2 101.42(9) . . ?
O4 Ti1 O3 77.02(8) . . ?
O6 Ti1 Ti1 103.29(7) . 3_666 ?
O6 Ti1 O1 105.99(9) . . ?
O6 Ti1 O1 95.27(9) . 3_666 ?
O6 Ti1 O2 96.93(9) . . ?
O6 Ti1 O3 173.41(9) . . ?
O6 Ti1 O4 96.45(10) . . ?
Ti1 O1 Ti1 107.46(8) 3_666 . ?
C2 O1 Ti1 134.36(17) . 3_666 ?
C2 O1 Ti1 113.21(16) . . ?
C1 O2 Ti1 116.60(16) . . ?
C7 O3 Ti1 109.72(17) . . ?
C8 O4 Ti1 123.69(19) . . ?
C10 O5 H5 108.9 . . ?
C9 O6 Ti1 165.8(2) . . ?
O2 C1 C2 116.1(2) . . ?
O2 C1 C6 124.0(2) . . ?
C6 C1 C2 119.9(3) . . ?
O1 C2 C1 112.6(2) . . ?
O1 C2 C3 126.0(2) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.3(3) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5A 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5A 119.5 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
O3 C7 H7A 110.6 . . ?
O3 C7 H7B 110.6 . . ?
O3 C7 C8 105.8(3) . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
O4 C8 C7 108.4(3) . . ?
O4 C8 H8A 110.0 . . ?
O4 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O6 C9 H9A 109.6 . . ?
O6 C9 H9B 109.6 . . ?
O6 C9 C10 110.3(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
O5 C10 C9 112.2(2) . . ?
O5 C10 H10A 109.2 . . ?
O5 C10 H10B 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?

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
Ti1 Ti1 O4 C8 59.6(3) 3_666 . . . ?
Ti1 Ti1 O6 C9 147.2(8) 3_666 . . . ?
Ti1 O1 C2 C1 -14.5(3) . . . . ?
Ti1 O1 C2 C1 -165.62(18) 3_666 . . . ?
Ti1 O1 C2 C3 14.9(4) 3_666 . . . ?
Ti1 O1 C2 C3 166.1(2) . . . . ?
Ti1 O2 C1 C2 13.6(3) . . . . ?
Ti1 O2 C1 C6 -166.2(2) . . . . ?
Ti1 O3 C7 C8 39.0(3) . . . . ?
Ti1 O4 C8 C7 24.3(4) . . . . ?
Ti1 O6 C9 C10 -130.5(7) . . . . ?
O1 Ti1 O4 C8 1.2(4) . . . . ?
O1 Ti1 O4 C8 80.1(3) 3_666 . . . ?
O1 Ti1 O6 C9 110.5(8) 3_666 . . . ?
O1 Ti1 O6 C9 -176.2(8) . . . . ?
O1 C2 C3 C4 179.6(3) . . . . ?
O2 Ti1 O4 C8 -84.4(3) . . . . ?
O2 Ti1 O6 C9 -97.0(8) . . . . ?
O2 C1 C2 O1 1.4(3) . . . . ?
O2 C1 C2 C3 -179.1(2) . . . . ?
O2 C1 C6 C5 178.6(3) . . . . ?
O3 Ti1 O4 C8 -1.9(2) . . . . ?
O3 C7 C8 O4 -40.0(4) . . . . ?
O4 Ti1 O6 C9 5.4(8) . . . . ?
O6 Ti1 O4 C8 177.2(2) . . . . ?
O6 C9 C10 O5 -57.5(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C6 C1 C2 O1 -178.7(2) . . . . ?
C6 C1 C2 C3 0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_220703a_0m_5
_database_code_depnum_ccdc_archive 'CCDC 2294729'
loop_
_audit_author_name
_audit_author_address
'Jinle Hou'
;Liaocheng University
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H80 O56 Ti16, 2(H2 O), 2(C7 H8)'
_chemical_formula_sum            'C134 H100 O58 Ti16'
_chemical_formula_weight         3404.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.114(4)
_cell_length_b                   16.444(5)
_cell_length_c                   17.284(5)
_cell_angle_alpha                63.041(9)
_cell_angle_beta                 64.513(13)
_cell_angle_gamma                71.596(9)
_cell_volume                     3417.3(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1626
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      71.332
_cell_measurement_theta_min      3.422
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    8.315
_exptl_absorpt_correction_T_max  0.753555
_exptl_absorpt_correction_T_min  0.542087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 50066 reflections, Rint = 0.0849
 (11652 with I > 3sig(I), Rint = 0.0554)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.1166
_exptl_crystal_size_mid          0.0588
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11962
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.050
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8098
_reflns_number_total             11962
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         11962
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1186P)²+5.7597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2212
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5693(14)
 0.4307(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
O6 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.01 within 2A
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C66 \\sim C67: within 2A with
sigma of 0.004 and sigma for terminal atoms of 0.01 within 2A
O20 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.01 within 2A
4.a Free rotating group:
 O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C24(H24), C23(H23), C22(H22), C21(H21),
  C27(H27), C28(H28), C29(H29), C30(H30), C36(H36), C35(H35), C34(H34),
 C33(H33), C39(H39), C40(H40), C41(H41), C42(H42), C48(H48), C47(H47), C46(H46),
  C45(H45), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65)
4.c Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C8(C9,C10,C11,C12,C7), C13(C14,C15,C16,C17,C18), C19(C24,
 C23,C22,C21,C20), C25(C26,C27,C28,C29,C30), C32(C31,C36,C35,C34,C33), C38(C39,
 C40,C41,C42,C37), C43(C48,C47,C46,C45,C44), C49(C50,C51,C52,C53,C54), C55(C56,
 C57,C58,C59,C60), C66(C61,C62,C63,C64,C65)
4.d Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.30779(12) 0.64238(10) 0.30559(10) 0.0317(4) Uani 1 1 d . . . . .
Ti2 Ti 0.30066(11) 0.43531(10) 0.35148(10) 0.0320(4) Uani 1 1 d . . . . .
Ti3 Ti 0.52476(12) 0.52784(12) 0.28140(11) 0.0353(4) Uani 1 1 d . . . . .
Ti4 Ti 0.34943(12) 0.71432(10) 0.06663(10) 0.0321(4) Uani 1 1 d . . . . .
Ti5 Ti 0.56290(11) 0.59426(10) 0.03211(10) 0.0303(4) Uani 1 1 d . . . . .
Ti6 Ti 0.33227(11) 0.51191(10) 0.09970(10) 0.0277(3) Uani 1 1 d . . . . .
Ti7 Ti 0.41031(11) 0.32686(10) 0.21839(10) 0.0296(3) Uani 1 1 d . . . . .
Ti8 Ti 0.62915(11) 0.40713(10) 0.15509(10) 0.0315(4) Uani 1 1 d . . . . .
O1 O 0.2818(4) 0.6034(4) 0.4517(4) 0.0396(14) Uani 1 1 d . . . . .
O2 O 0.2263(4) 0.7440(4) 0.3334(4) 0.0391(14) Uani 1 1 d . . . . .
O3 O 0.2117(4) 0.5594(4) 0.3455(4) 0.0373(14) Uani 1 1 d . . . . .
O4 O 0.1761(4) 0.4060(4) 0.3797(4) 0.0431(15) Uani 1 1 d . . . . .
O5 O 0.2020(4) 0.4918(4) 0.1404(4) 0.0428(15) Uani 1 1 d . . . . .
O6 O 0.2516(4) 0.6436(4) 0.0886(4) 0.0408(13) Uani 1 1 d . U . . .
O7 O 0.2546(4) 0.3041(4) 0.2643(4) 0.0390(14) Uani 1 1 d . . . . .
O8 O 0.4221(4) 0.2033(4) 0.2385(4) 0.0369(14) Uani 1 1 d . . . . .
O9 O 0.2795(5) 0.8344(4) 0.0381(4) 0.0396(14) Uani 1 1 d . . . . .
O10 O 0.3704(4) 0.7633(4) -0.0810(4) 0.0386(14) Uani 1 1 d . . . . .
O11 O 0.4467(4) 0.6569(4) 0.2757(4) 0.0396(14) Uani 1 1 d . . . . .
O12 O 0.6272(5) 0.5975(5) 0.2386(5) 0.0570(18) Uani 1 1 d . . . . .
O13 O 0.6683(5) 0.6561(5) -0.0009(5) 0.0560(19) Uani 1 1 d . . . . .
O14 O 0.4902(4) 0.7274(4) 0.0258(4) 0.0361(14) Uani 1 1 d . . . . .
O15 O 0.3085(5) 0.3720(4) 0.4735(4) 0.0461(16) Uani 1 1 d . . . . .
O16 O 0.3733(4) 0.3089(4) 0.3508(4) 0.0339(13) Uani 1 1 d . . . . .
O17 O 0.5331(4) 0.4684(4) 0.4021(4) 0.0434(16) Uani 1 1 d . . . . .
O18 O 0.5946(4) 0.3994(4) 0.2840(4) 0.0364(14) Uani 1 1 d . . . . .
O19 O 0.7552(4) 0.4713(4) 0.1232(4) 0.0442(15) Uani 1 1 d . . . . .
O20 O 0.7372(5) 0.3141(4) 0.1503(5) 0.0497(13) Uani 1 1 d . U . . .
O21 O 0.5420(4) 0.3314(4) 0.1869(4) 0.0319(13) Uani 1 1 d . . . . .
O22 O 0.4257(4) 0.5923(4) 0.0591(3) 0.0269(12) Uani 1 1 d . . . . .
O23 O 0.3874(4) 0.5175(4) 0.3216(4) 0.0312(12) Uani 1 1 d . . . . .
O24 O 0.3187(4) 0.6936(4) 0.1860(4) 0.0395(14) Uani 1 1 d . . . . .
O25 O 0.4061(4) 0.3909(4) 0.0966(4) 0.0314(13) Uani 1 1 d . . . . .
O26 O 0.3435(4) 0.4487(4) 0.2228(4) 0.0317(13) Uani 1 1 d . . . . .
O27 O 0.3648(4) 0.5276(4) -0.0314(4) 0.0305(12) Uani 1 1 d . . . . .
O28 O 0.5550(4) 0.5291(4) 0.1590(4) 0.0358(13) Uani 1 1 d . . . . .
C1 C 0.2192(4) 0.6690(3) 0.4849(4) 0.036(2) Uani 1 1 d G . . . .
C2 C 0.1885(4) 0.7471(4) 0.4183(3) 0.041(2) Uani 1 1 d G . . . .
C3 C 0.1244(5) 0.8205(3) 0.4419(4) 0.051(3) Uani 1 1 d G . . . .
H3 H 0.103421 0.873908 0.396396 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0910(4) 0.8159(4) 0.5321(4) 0.057(3) Uani 1 1 d G . . . .
H4 H 0.047228 0.866124 0.548294 0.068 Uiso 1 1 calc R U . . .
C5 C 0.1217(5) 0.7379(5) 0.5987(3) 0.053(3) Uani 1 1 d G . . . .
H5 H 0.098927 0.734696 0.660397 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1858(5) 0.6644(4) 0.5751(3) 0.048(2) Uani 1 1 d G . . . .
H6 H 0.206818 0.611049 0.620603 0.058 Uiso 1 1 calc R U . . .
C8 C 0.1170(4) 0.5583(4) 0.3606(5) 0.048(2) Uani 1 1 d G . . . .
C9 C 0.0414(5) 0.6333(4) 0.3585(6) 0.068(3) Uani 1 1 d G . . . .
H9 H 0.055127 0.692013 0.344165 0.081 Uiso 1 1 calc R U . . .
C10 C -0.0542(4) 0.6223(5) 0.3774(7) 0.088(4) Uani 1 1 d G . . . .
H10 H -0.105827 0.673568 0.375980 0.106 Uiso 1 1 calc R U . . .
C11 C -0.0742(4) 0.5364(6) 0.3984(6) 0.095(5) Uani 1 1 d G . . . .
H11 H -0.139589 0.528870 0.411333 0.114 Uiso 1 1 calc R U . . .
C12 C 0.0013(5) 0.4614(4) 0.4005(5) 0.062(3) Uani 1 1 d G . . . .
H12 H -0.012399 0.402616 0.414870 0.075 Uiso 1 1 calc R U . . .
C7 C 0.0969(4) 0.4723(4) 0.3816(5) 0.048(2) Uani 1 1 d G . . . .
C13 C 0.1268(4) 0.5626(4) 0.1392(6) 0.059(2) Uani 1 1 d G U . . .
C14 C 0.1545(4) 0.6482(5) 0.1075(5) 0.0528(17) Uani 1 1 d G U . . .
C15 C 0.0835(5) 0.7269(4) 0.1005(6) 0.074(2) Uani 1 1 d G U . . .
H15 H 0.102389 0.785402 0.078797 0.089 Uiso 1 1 calc R U . . .
C16 C -0.0151(4) 0.7199(4) 0.1251(6) 0.090(3) Uani 1 1 d G U . . .
H16 H -0.063581 0.773695 0.120271 0.108 Uiso 1 1 calc R U . . .
C17 C -0.0427(4) 0.6343(5) 0.1568(6) 0.095(3) Uani 1 1 d G U . . .
H17 H -0.110103 0.629547 0.173650 0.114 Uiso 1 1 calc R U . . .
C18 C 0.0282(5) 0.5556(4) 0.1639(6) 0.079(2) Uani 1 1 d G U . . .
H18 H 0.009346 0.497105 0.185557 0.095 Uiso 1 1 calc R U . . .
C19 C 0.3442(4) 0.1582(4) 0.2725(4) 0.038(2) Uani 1 1 d G . . . .
C24 C 0.3521(4) 0.0647(4) 0.2930(4) 0.047(2) Uani 1 1 d G . . . .
H24 H 0.415346 0.027456 0.284152 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2673(5) 0.0257(3) 0.3263(5) 0.060(3) Uani 1 1 d G . . . .
H23 H 0.272711 -0.038245 0.340326 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1747(4) 0.0802(4) 0.3393(5) 0.067(3) Uani 1 1 d G . . . .
H22 H 0.116831 0.053497 0.362062 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1669(4) 0.1737(4) 0.3188(5) 0.063(3) Uani 1 1 d G . . . .
H21 H 0.103586 0.210942 0.327624 0.076 Uiso 1 1 calc R U . . .
C20 C 0.2516(4) 0.2127(3) 0.2854(5) 0.043(2) Uani 1 1 d G . . . .
C25 C 0.3778(4) 0.2447(3) 0.4332(3) 0.0346(19) Uani 1 1 d G . . . .
C26 C 0.3414(4) 0.2808(3) 0.5018(4) 0.036(2) Uani 1 1 d G . . . .
C27 C 0.3417(5) 0.2235(4) 0.5905(3) 0.046(2) Uani 1 1 d G . . . .
H27 H 0.316843 0.248222 0.637348 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3783(5) 0.1301(4) 0.6106(3) 0.051(3) Uani 1 1 d G . . . .
H28 H 0.378479 0.090931 0.671229 0.061 Uiso 1 1 calc R U . . .
C29 C 0.4146(5) 0.0940(3) 0.5420(4) 0.051(3) Uani 1 1 d G . . . .
H29 H 0.439663 0.030119 0.555762 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4144(5) 0.1513(4) 0.4533(3) 0.047(2) Uani 1 1 d G . . . .
H30 H 0.439212 0.126597 0.406414 0.056 Uiso 1 1 calc R U . . .
C32 C 0.3149(4) 0.8455(3) -0.1105(4) 0.041(2) Uani 1 1 d G . . . .
C31 C 0.2644(5) 0.8843(4) -0.0435(3) 0.044(2) Uani 1 1 d G . . . .
C36 C 0.2003(5) 0.9671(4) -0.0617(4) 0.051(3) Uani 1 1 d G . . . .
H36 H 0.165715 0.993627 -0.015888 0.062 Uiso 1 1 calc R U . . .
C35 C 0.1868(5) 1.0111(3) -0.1469(5) 0.060(3) Uani 1 1 d G . . . .
H35 H 0.142958 1.067734 -0.159269 0.072 Uiso 1 1 calc R U . . .
C34 C 0.2373(5) 0.9724(4) -0.2139(4) 0.056(3) Uani 1 1 d G . . . .
H34 H 0.228097 1.002456 -0.272068 0.067 Uiso 1 1 calc R U . . .
C33 C 0.3014(5) 0.8896(4) -0.1957(3) 0.050(3) Uani 1 1 d G . . . .
H33 H 0.335994 0.863070 -0.241487 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6016(5) 0.3384(4) 0.3653(3) 0.043(2) Uani 1 1 d G . . . .
C39 C 0.6377(5) 0.2448(4) 0.3870(3) 0.045(2) Uani 1 1 d G . . . .
H39 H 0.663541 0.219239 0.340666 0.054 Uiso 1 1 calc R U . . .
C40 C 0.6361(5) 0.1885(3) 0.4765(4) 0.055(3) Uani 1 1 d G . . . .
H40 H 0.660833 0.124502 0.491259 0.066 Uiso 1 1 calc R U . . .
C41 C 0.5984(5) 0.2259(4) 0.5442(3) 0.055(3) Uani 1 1 d G . . . .
H41 H 0.597270 0.187413 0.605377 0.066 Uiso 1 1 calc R U . . .
C42 C 0.5622(4) 0.3195(4) 0.5226(3) 0.044(2) Uani 1 1 d G . . . .
H42 H 0.536415 0.345061 0.568904 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5638(4) 0.3758(3) 0.4331(4) 0.036(2) Uani 1 1 d G . . . .
C43 C 0.5051(5) 0.7226(4) 0.2395(4) 0.048(3) Uani 1 1 d G . . . .
C48 C 0.4730(5) 0.8161(5) 0.2230(5) 0.074(4) Uani 1 1 d G . . . .
H48 H 0.404340 0.839712 0.235922 0.088 Uiso 1 1 calc R U . . .
C47 C 0.5414(8) 0.8750(4) 0.1876(5) 0.093(5) Uani 1 1 d G . . . .
H47 H 0.519414 0.938963 0.176302 0.111 Uiso 1 1 calc R U . . .
C46 C 0.6418(7) 0.8405(6) 0.1686(5) 0.095(5) Uani 1 1 d G . . . .
H46 H 0.688558 0.880787 0.144416 0.114 Uiso 1 1 calc R U . . .
C45 C 0.6740(5) 0.7470(7) 0.1851(5) 0.088(5) Uani 1 1 d G . . . .
H45 H 0.742629 0.723358 0.172150 0.106 Uiso 1 1 calc R U . . .
C44 C 0.6056(5) 0.6880(4) 0.2205(5) 0.063(3) Uani 1 1 d G . . . .
C49 C 0.5517(5) 0.7897(4) -0.0095(4) 0.047(2) Uani 1 1 d G . . . .
C50 C 0.6505(5) 0.7493(4) -0.0252(5) 0.054(3) Uani 1 1 d G . . . .
C51 C 0.7236(4) 0.8035(6) -0.0609(6) 0.107(6) Uani 1 1 d G . . . .
H51 H 0.791119 0.775878 -0.071562 0.128 Uiso 1 1 calc R U . . .
C52 C 0.6980(6) 0.8980(6) -0.0809(6) 0.110(6) Uani 1 1 d G . . . .
H52 H 0.747980 0.934960 -0.105298 0.132 Uiso 1 1 calc R U . . .
C53 C 0.5992(7) 0.9383(4) -0.0653(5) 0.088(5) Uani 1 1 d G . . . .
H53 H 0.581692 1.002905 -0.078957 0.105 Uiso 1 1 calc R U . . .
C54 C 0.5261(5) 0.8842(4) -0.0296(5) 0.058(3) Uani 1 1 d G . . . .
H54 H 0.458541 0.911770 -0.018879 0.070 Uiso 1 1 calc R U . . .
C55 C 0.8273(4) 0.3244(5) 0.1366(6) 0.0657(15) Uani 1 1 d G U . . .
C56 C 0.8394(4) 0.4120(4) 0.1195(6) 0.0718(18) Uani 1 1 d G U . . .
C57 C 0.9308(5) 0.4280(4) 0.1063(6) 0.0829(19) Uani 1 1 d G U . . .
H57 H 0.939131 0.487875 0.094643 0.099 Uiso 1 1 calc R U . . .
C58 C 1.0100(4) 0.3563(5) 0.1103(6) 0.090(2) Uani 1 1 d G U . . .
H58 H 1.072403 0.367236 0.101359 0.108 Uiso 1 1 calc R U . . .
C59 C 0.9978(4) 0.2687(4) 0.1274(6) 0.089(2) Uani 1 1 d G U . . .
H59 H 1.051886 0.219716 0.130173 0.106 Uiso 1 1 calc R U . . .
C60 C 0.9064(5) 0.2527(4) 0.1406(6) 0.0794(19) Uani 1 1 d G U . . .
H60 H 0.898096 0.192835 0.152271 0.095 Uiso 1 1 calc R U . . .
O1W O 0.3320(5) 0.4594(5) 0.5721(4) 0.0464(16) Uani 1 1 d G . . . .
H1WA H 0.299884 0.510838 0.543966 0.070 Uiso 1 1 d G U . . .
H1WB H 0.372366 0.438598 0.528598 0.070 Uiso 1 1 d G U . . .
C66 C -0.0159(6) 0.9579(8) 0.2770(5) 0.101(3) Uani 1 1 d G U . . .
C61 C -0.0575(7) 0.8770(7) 0.3236(7) 0.097(3) Uani 1 1 d G U . . .
H61 H -0.033827 0.831000 0.297556 0.117 Uiso 1 1 calc R U . . .
C62 C -0.1336(7) 0.8635(6) 0.4082(7) 0.097(3) Uani 1 1 d G U . . .
H62 H -0.161986 0.808233 0.440077 0.116 Uiso 1 1 calc R U . . .
C63 C -0.1682(6) 0.9308(7) 0.4463(5) 0.099(3) Uani 1 1 d G U . . .
H63 H -0.220202 0.921592 0.504197 0.119 Uiso 1 1 calc R U . . .
C64 C -0.1266(7) 1.0117(6) 0.3998(7) 0.097(3) Uani 1 1 d G U . . .
H64 H -0.150260 1.057719 0.425795 0.117 Uiso 1 1 calc R U . . .
C65 C -0.0505(7) 1.0252(6) 0.3151(7) 0.098(3) Uani 1 1 d G U . . .
H65 H -0.022101 1.080487 0.283273 0.118 Uiso 1 1 calc R U . . .
C67 C 0.0636(12) 0.9639(13) 0.1888(11) 0.131(5) Uani 1 1 d . U . . .
H67A H 0.036042 0.996768 0.138699 0.196 Uiso 1 1 calc R U . . .
H67B H 0.094999 0.901660 0.189593 0.196 Uiso 1 1 calc R U . . .
H67C H 0.113163 0.997475 0.179060 0.196 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 Ti2 3.153(2) . ?
Ti1 Ti3 3.180(2) . ?
Ti1 O1 2.186(6) . ?
Ti1 O2 1.860(6) . ?
Ti1 O3 1.996(6) . ?
Ti1 O11 2.001(6) . ?
Ti1 O23 1.988(5) . ?
Ti1 O24 1.796(6) . ?
Ti2 Ti7 3.129(2) . ?
Ti2 O3 2.044(6) . ?
Ti2 O4 1.894(6) . ?
Ti2 O15 1.922(6) . ?
Ti2 O16 2.024(6) . ?
Ti2 O23 1.928(6) . ?
Ti2 O26 1.955(5) . ?
Ti3 Ti8 3.191(2) . ?
Ti3 O11 2.058(6) . ?
Ti3 O12 1.904(7) . ?
Ti3 O17 1.904(6) . ?
Ti3 O18 2.031(6) . ?
Ti3 O23 1.922(6) . ?
Ti3 O28 1.955(6) . ?
Ti4 Ti5 3.170(2) . ?
Ti4 Ti6 3.188(2) . ?
Ti4 O6 1.970(6) . ?
Ti4 O9 1.873(6) . ?
Ti4 O10 2.205(6) . ?
Ti4 O14 1.982(6) . ?
Ti4 O22 2.004(5) . ?
Ti4 O24 1.796(6) . ?
Ti5 Ti6 3.083(2) 2_665 ?
Ti5 Ti8 2.991(2) . ?
Ti5 O13 1.900(6) . ?
Ti5 O14 2.092(6) . ?
Ti5 O22 1.927(5) . ?
Ti5 O25 1.977(5) 2_665 ?
Ti5 O27 1.959(5) 2_665 ?
Ti5 O28 1.923(6) . ?
Ti6 Ti7 3.003(2) . ?
Ti6 O5 1.869(6) . ?
Ti6 O6 2.091(6) . ?
Ti6 O22 1.929(5) . ?
Ti6 O25 1.962(5) . ?
Ti6 O26 1.956(6) . ?
Ti6 O27 2.008(5) . ?
Ti7 O7 2.233(6) . ?
Ti7 O8 1.861(6) . ?
Ti7 O16 2.007(6) . ?
Ti7 O21 1.841(6) . ?
Ti7 O25 1.900(6) . ?
Ti7 O26 1.959(5) . ?
Ti8 O18 2.009(5) . ?
Ti8 O19 2.210(6) . ?
Ti8 O20 1.854(6) . ?
Ti8 O21 1.838(6) . ?
Ti8 O27 1.883(6) 2_665 ?
Ti8 O28 1.980(6) . ?
O1 C1 1.356(7) . ?
O2 C2 1.346(7) . ?
O3 C8 1.345(7) . ?
O4 C7 1.340(8) . ?
O5 C13 1.345(8) . ?
O6 C14 1.345(7) . ?
O7 C20 1.387(7) . ?
O8 C19 1.357(7) . ?
O9 C31 1.351(7) . ?
O10 C32 1.349(7) . ?
O11 C43 1.361(7) . ?
O12 C44 1.333(10) . ?
O13 C50 1.361(9) . ?
O14 C49 1.354(7) . ?
O15 C26 1.345(7) . ?
O16 C25 1.349(6) . ?
O17 C37 1.360(7) . ?
O18 C38 1.332(6) . ?
O19 C56 1.334(8) . ?
O20 C55 1.329(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C8 C9 1.3900 . ?
C8 C7 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C7 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C19 C24 1.3900 . ?
C19 C20 1.3900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C32 C31 1.3900 . ?
C32 C33 1.3900 . ?
C31 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C38 C39 1.3900 . ?
C38 C37 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C37 1.3900 . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 H48 0.9500 . ?
C48 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
O1W H1WA 0.8707 . ?
O1W H1WB 0.8723 . ?
C66 C61 1.3900 . ?
C66 C65 1.3900 . ?
C66 C67 1.463(16) . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

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
Ti2 Ti1 Ti3 70.34(5) . . ?
O1 Ti1 Ti2 87.55(16) . . ?
O1 Ti1 Ti3 89.74(16) . . ?
O2 Ti1 Ti2 140.0(2) . . ?
O2 Ti1 Ti3 143.5(2) . . ?
O2 Ti1 O1 75.5(2) . . ?
O2 Ti1 O3 103.0(3) . . ?
O2 Ti1 O11 106.4(3) . . ?
O2 Ti1 O23 160.4(2) . . ?
O3 Ti1 Ti2 39.23(16) . . ?
O3 Ti1 Ti3 109.57(17) . . ?
O3 Ti1 O1 87.4(2) . . ?
O3 Ti1 O11 148.5(2) . . ?
O11 Ti1 Ti2 109.34(18) . . ?
O11 Ti1 Ti3 39.06(17) . . ?
O11 Ti1 O1 89.3(2) . . ?
O23 Ti1 Ti2 35.72(16) . . ?
O23 Ti1 Ti3 34.91(16) . . ?
O23 Ti1 O1 84.9(2) . . ?
O23 Ti1 O3 74.8(2) . . ?
O23 Ti1 O11 73.7(2) . . ?
O24 Ti1 Ti2 101.06(19) . . ?
O24 Ti1 Ti3 97.5(2) . . ?
O24 Ti1 O1 170.2(2) . . ?
O24 Ti1 O2 94.8(3) . . ?
O24 Ti1 O3 96.2(3) . . ?
O24 Ti1 O11 92.2(3) . . ?
O24 Ti1 O23 104.8(2) . . ?
Ti7 Ti2 Ti1 126.95(6) . . ?
O3 Ti2 Ti1 38.15(16) . . ?
O3 Ti2 Ti7 135.89(17) . . ?
O4 Ti2 Ti1 116.7(2) . . ?
O4 Ti2 Ti7 92.45(19) . . ?
O4 Ti2 O3 78.6(3) . . ?
O4 Ti2 O15 97.4(3) . . ?
O4 Ti2 O16 93.3(3) . . ?
O4 Ti2 O23 153.6(3) . . ?
O4 Ti2 O26 92.6(2) . . ?
O15 Ti2 Ti1 103.59(18) . . ?
O15 Ti2 Ti7 116.09(19) . . ?
O15 Ti2 O3 107.9(2) . . ?
O15 Ti2 O16 77.5(2) . . ?
O15 Ti2 O23 90.3(2) . . ?
O15 Ti2 O26 151.9(3) . . ?
O16 Ti2 Ti1 149.26(17) . . ?
O16 Ti2 Ti7 38.89(16) . . ?
O16 Ti2 O3 170.7(2) . . ?
O23 Ti2 Ti1 37.02(16) . . ?
O23 Ti2 Ti7 106.76(17) . . ?
O23 Ti2 O3 75.0(2) . . ?
O23 Ti2 O16 113.0(2) . . ?
O23 Ti2 O26 92.3(2) . . ?
O26 Ti2 Ti1 95.11(16) . . ?
O26 Ti2 Ti7 36.96(16) . . ?
O26 Ti2 O3 99.7(2) . . ?
O26 Ti2 O16 75.8(2) . . ?
Ti1 Ti3 Ti8 124.24(6) . . ?
O11 Ti3 Ti1 37.78(16) . . ?
O11 Ti3 Ti8 140.05(17) . . ?
O12 Ti3 Ti1 115.3(2) . . ?
O12 Ti3 Ti8 99.9(2) . . ?
O12 Ti3 O11 77.7(3) . . ?
O12 Ti3 O17 92.2(3) . . ?
O12 Ti3 O18 105.7(3) . . ?
O12 Ti3 O23 151.5(3) . . ?
O12 Ti3 O28 92.9(3) . . ?
O17 Ti3 Ti1 105.52(18) . . ?
O17 Ti3 Ti8 115.29(19) . . ?
O17 Ti3 O11 104.7(2) . . ?
O17 Ti3 O18 77.9(2) . . ?
O17 Ti3 O23 94.8(2) . . ?
O17 Ti3 O28 151.3(3) . . ?
O18 Ti3 Ti1 138.59(18) . . ?
O18 Ti3 Ti8 37.60(15) . . ?
O18 Ti3 O11 175.8(2) . . ?
O23 Ti3 Ti1 36.30(16) . . ?
O23 Ti3 Ti8 101.98(16) . . ?
O23 Ti3 O11 73.8(2) . . ?
O23 Ti3 O18 102.8(2) . . ?
O23 Ti3 O28 94.0(2) . . ?
O28 Ti3 Ti1 97.67(17) . . ?
O28 Ti3 Ti8 36.07(17) . . ?
O28 Ti3 O11 104.0(2) . . ?
O28 Ti3 O18 73.6(2) . . ?
Ti5 Ti4 Ti6 70.27(5) . . ?
O6 Ti4 Ti5 109.48(17) . . ?
O6 Ti4 Ti6 39.64(17) . . ?
O6 Ti4 O10 86.2(2) . . ?
O6 Ti4 O14 148.7(2) . . ?
O6 Ti4 O22 74.1(2) . . ?
O9 Ti4 Ti5 144.8(2) . . ?
O9 Ti4 Ti6 140.1(2) . . ?
O9 Ti4 O6 101.2(3) . . ?
O9 Ti4 O10 74.9(2) . . ?
O9 Ti4 O14 106.1(3) . . ?
O9 Ti4 O22 162.6(2) . . ?
O10 Ti4 Ti5 89.84(16) . . ?
O10 Ti4 Ti6 91.62(16) . . ?
O14 Ti4 Ti5 40.17(16) . . ?
O14 Ti4 Ti6 110.37(17) . . ?
O14 Ti4 O10 86.4(2) . . ?
O14 Ti4 O22 75.3(2) . . ?
O22 Ti4 Ti5 35.42(15) . . ?
O22 Ti4 Ti6 35.07(15) . . ?
O22 Ti4 O10 87.9(2) . . ?
O24 Ti4 Ti5 98.94(19) . . ?
O24 Ti4 Ti6 95.99(19) . . ?
O24 Ti4 O6 95.5(3) . . ?
O24 Ti4 O9 95.0(3) . . ?
O24 Ti4 O10 169.9(2) . . ?
O24 Ti4 O14 97.1(3) . . ?
O24 Ti4 O22 102.1(2) . . ?
Ti6 Ti5 Ti4 128.57(6) 2_665 . ?
Ti8 Ti5 Ti4 128.50(7) . . ?
Ti8 Ti5 Ti6 77.54(6) . 2_665 ?
O13 Ti5 Ti4 115.0(2) . . ?
O13 Ti5 Ti6 98.5(2) . 2_665 ?
O13 Ti5 Ti8 100.0(2) . . ?
O13 Ti5 O14 77.4(3) . . ?
O13 Ti5 O22 151.9(3) . . ?
O13 Ti5 O25 92.9(3) . 2_665 ?
O13 Ti5 O27 101.0(3) . 2_665 ?
O13 Ti5 O28 94.5(3) . . ?
O14 Ti5 Ti4 37.68(16) . . ?
O14 Ti5 Ti6 137.87(17) . 2_665 ?
O14 Ti5 Ti8 144.58(17) . . ?
O22 Ti5 Ti4 37.07(16) . . ?
O22 Ti5 Ti6 101.19(16) . 2_665 ?
O22 Ti5 Ti8 103.64(17) . . ?
O22 Ti5 O14 74.5(2) . . ?
O22 Ti5 O25 90.3(2) . 2_665 ?
O22 Ti5 O27 106.9(2) . 2_665 ?
O25 Ti5 Ti4 99.47(17) 2_665 . ?
O25 Ti5 Ti6 38.33(16) 2_665 2_665 ?
O25 Ti5 Ti8 115.84(17) 2_665 . ?
O25 Ti5 O14 99.6(2) 2_665 . ?
O27 Ti5 Ti4 143.95(17) 2_665 . ?
O27 Ti5 Ti6 39.59(16) 2_665 2_665 ?
O27 Ti5 Ti8 37.97(16) 2_665 . ?
O27 Ti5 O14 177.0(2) 2_665 . ?
O27 Ti5 O25 77.9(2) 2_665 2_665 ?
O28 Ti5 Ti4 97.62(17) . . ?
O28 Ti5 Ti6 118.19(18) . 2_665 ?
O28 Ti5 Ti8 40.68(17) . . ?
O28 Ti5 O14 103.9(2) . . ?
O28 Ti5 O22 93.6(2) . . ?
O28 Ti5 O25 156.4(2) . 2_665 ?
O28 Ti5 O27 78.6(2) . 2_665 ?
Ti5 Ti6 Ti4 129.15(6) 2_665 . ?
Ti7 Ti6 Ti4 130.23(6) . . ?
Ti7 Ti6 Ti5 76.90(6) . 2_665 ?
O5 Ti6 Ti4 113.8(2) . . ?
O5 Ti6 Ti5 100.3(2) . 2_665 ?
O5 Ti6 Ti7 97.8(2) . . ?
O5 Ti6 O6 77.6(3) . . ?
O5 Ti6 O22 150.4(3) . . ?
O5 Ti6 O25 101.0(3) . . ?
O5 Ti6 O26 94.2(2) . . ?
O5 Ti6 O27 95.6(2) . . ?
O6 Ti6 Ti4 36.95(16) . . ?
O6 Ti6 Ti5 134.82(18) . 2_665 ?
O6 Ti6 Ti7 148.24(18) . . ?
O22 Ti6 Ti4 36.65(16) . . ?
O22 Ti6 Ti5 102.27(16) . 2_665 ?
O22 Ti6 Ti7 105.76(17) . . ?
O22 Ti6 O6 73.0(2) . . ?
O22 Ti6 O25 108.6(2) . . ?
O22 Ti6 O26 92.6(2) . . ?
O22 Ti6 O27 90.3(2) . . ?
O25 Ti6 Ti4 145.23(17) . . ?
O25 Ti6 Ti5 38.68(16) . 2_665 ?
O25 Ti6 Ti7 38.23(16) . . ?
O25 Ti6 O6 173.3(2) . . ?
O25 Ti6 O27 77.1(2) . . ?
O26 Ti6 Ti4 97.95(16) . . ?
O26 Ti6 Ti5 116.63(17) . 2_665 ?
O26 Ti6 Ti7 39.94(16) . . ?
O26 Ti6 O6 108.5(2) . . ?
O26 Ti6 O25 78.1(2) . . ?
O26 Ti6 O27 154.6(2) . . ?
O27 Ti6 Ti4 99.36(16) . . ?
O27 Ti6 Ti5 38.44(16) . 2_665 ?
O27 Ti6 Ti7 115.32(16) . . ?
O27 Ti6 O6 96.4(2) . . ?
Ti6 Ti7 Ti2 76.35(6) . . ?
O7 Ti7 Ti2 79.43(16) . . ?
O7 Ti7 Ti6 81.39(15) . . ?
O8 Ti7 Ti2 131.56(19) . . ?
O8 Ti7 Ti6 137.85(19) . . ?
O8 Ti7 O7 75.7(2) . . ?
O8 Ti7 O16 96.5(2) . . ?
O8 Ti7 O25 103.9(2) . . ?
O8 Ti7 O26 157.3(3) . . ?
O16 Ti7 Ti2 39.27(16) . . ?
O16 Ti7 Ti6 115.53(17) . . ?
O16 Ti7 O7 83.3(2) . . ?
O21 Ti7 Ti2 103.47(17) . . ?
O21 Ti7 Ti6 104.89(18) . . ?
O21 Ti7 O7 173.5(2) . . ?
O21 Ti7 O8 98.2(3) . . ?
O21 Ti7 O16 95.2(2) . . ?
O21 Ti7 O25 95.9(2) . . ?
O21 Ti7 O26 103.8(2) . . ?
O25 Ti7 Ti2 116.06(17) . . ?
O25 Ti7 Ti6 39.72(16) . . ?
O25 Ti7 O7 87.9(2) . . ?
O25 Ti7 O16 155.0(2) . . ?
O25 Ti7 O26 79.5(2) . . ?
O26 Ti7 Ti2 36.89(16) . . ?
O26 Ti7 Ti6 39.88(16) . . ?
O26 Ti7 O7 82.1(2) . . ?
O26 Ti7 O16 76.1(2) . . ?
Ti5 Ti8 Ti3 74.67(6) . . ?
O18 Ti8 Ti3 38.07(17) . . ?
O18 Ti8 Ti5 112.74(18) . . ?
O18 Ti8 O19 84.3(2) . . ?
O19 Ti8 Ti3 79.65(18) . . ?
O19 Ti8 Ti5 83.59(17) . . ?
O20 Ti8 Ti3 132.6(2) . . ?
O20 Ti8 Ti5 139.2(2) . . ?
O20 Ti8 O18 99.4(3) . . ?
O20 Ti8 O19 75.1(3) . . ?
O20 Ti8 O27 104.5(3) . 2_665 ?
O20 Ti8 O28 156.4(3) . . ?
O21 Ti8 Ti3 107.34(18) . . ?
O21 Ti8 Ti5 107.28(18) . . ?
O21 Ti8 O18 95.4(2) . . ?
O21 Ti8 O19 168.2(2) . . ?
O21 Ti8 O20 93.4(3) . . ?
O21 Ti8 O27 96.7(2) . 2_665 ?
O21 Ti8 O28 109.6(2) . . ?
O27 Ti8 Ti3 114.41(17) 2_665 . ?
O27 Ti8 Ti5 39.80(16) 2_665 . ?
O27 Ti8 O18 152.4(2) 2_665 . ?
O27 Ti8 O19 88.7(2) 2_665 . ?
O27 Ti8 O28 79.1(2) 2_665 . ?
O28 Ti8 Ti3 35.54(16) . . ?
O28 Ti8 Ti5 39.26(16) . . ?
O28 Ti8 O18 73.6(2) . . ?
O28 Ti8 O19 81.7(2) . . ?
C1 O1 Ti1 112.4(4) . . ?
C2 O2 Ti1 124.0(4) . . ?
Ti1 O3 Ti2 102.6(2) . . ?
C8 O3 Ti1 143.4(5) . . ?
C8 O3 Ti2 113.6(4) . . ?
C7 O4 Ti2 119.0(5) . . ?
C13 O5 Ti6 120.6(5) . . ?
Ti4 O6 Ti6 103.4(3) . . ?
C14 O6 Ti4 142.6(5) . . ?
C14 O6 Ti6 113.5(5) . . ?
C20 O7 Ti7 110.7(4) . . ?
C19 O8 Ti7 124.4(4) . . ?
C31 O9 Ti4 123.2(4) . . ?
C32 O10 Ti4 112.7(4) . . ?
Ti1 O11 Ti3 103.2(3) . . ?
C43 O11 Ti1 141.6(5) . . ?
C43 O11 Ti3 113.8(5) . . ?
C44 O12 Ti3 120.1(6) . . ?
C50 O13 Ti5 118.7(5) . . ?
Ti4 O14 Ti5 102.1(2) . . ?
C49 O14 Ti4 143.3(5) . . ?
C49 O14 Ti5 114.3(5) . . ?
C26 O15 Ti2 118.7(4) . . ?
Ti7 O16 Ti2 101.8(2) . . ?
C25 O16 Ti2 115.6(4) . . ?
C25 O16 Ti7 142.6(4) . . ?
C37 O17 Ti3 118.3(4) . . ?
Ti8 O18 Ti3 104.3(3) . . ?
C38 O18 Ti3 115.4(4) . . ?
C38 O18 Ti8 140.2(5) . . ?
C56 O19 Ti8 112.5(5) . . ?
C55 O20 Ti8 123.4(5) . . ?
Ti8 O21 Ti7 143.5(3) . . ?
Ti5 O22 Ti4 107.5(3) . . ?
Ti5 O22 Ti6 143.2(3) . . ?
Ti6 O22 Ti4 108.3(3) . . ?
Ti2 O23 Ti1 107.3(3) . . ?
Ti3 O23 Ti1 108.8(3) . . ?
Ti3 O23 Ti2 142.7(3) . . ?
Ti1 O24 Ti4 164.1(4) . . ?
Ti6 O25 Ti5 103.0(3) . 2_665 ?
Ti7 O25 Ti5 154.9(3) . 2_665 ?
Ti7 O25 Ti6 102.0(2) . . ?
Ti2 O26 Ti6 151.5(3) . . ?
Ti2 O26 Ti7 106.2(3) . . ?
Ti6 O26 Ti7 100.2(2) . . ?
Ti5 O27 Ti6 102.0(2) 2_665 . ?
Ti8 O27 Ti5 102.2(2) 2_665 2_665 ?
Ti8 O27 Ti6 155.7(3) 2_665 . ?
Ti3 O28 Ti8 108.4(3) . . ?
Ti5 O28 Ti3 150.9(3) . . ?
Ti5 O28 Ti8 100.1(2) . . ?
O1 C1 C2 113.4(5) . . ?
O1 C1 C6 126.6(5) . . ?
C2 C1 C6 120.0 . . ?
O2 C2 C1 114.7(4) . . ?
O2 C2 C3 125.3(4) . . ?
C3 C2 C1 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
O3 C8 C9 125.8(5) . . ?
O3 C8 C7 114.2(5) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 C11 120.0 . . ?
C7 C12 H12 120.0 . . ?
O4 C7 C8 114.4(5) . . ?
O4 C7 C12 125.6(5) . . ?
C12 C7 C8 120.0 . . ?
O5 C13 C14 114.9(5) . . ?
O5 C13 C18 125.1(5) . . ?
C14 C13 C18 120.0 . . ?
O6 C14 C13 113.1(5) . . ?
O6 C14 C15 126.9(5) . . ?
C13 C14 C15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
O8 C19 C24 124.7(5) . . ?
O8 C19 C20 115.3(5) . . ?
C24 C19 C20 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
O7 C20 C19 113.8(5) . . ?
O7 C20 C21 126.2(5) . . ?
C21 C20 C19 120.0 . . ?
O16 C25 C26 113.0(4) . . ?
O16 C25 C30 127.0(4) . . ?
C26 C25 C30 120.0 . . ?
O15 C26 C25 114.3(4) . . ?
O15 C26 C27 125.7(4) . . ?
C25 C26 C27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
O10 C32 C31 112.9(4) . . ?
O10 C32 C33 127.0(4) . . ?
C31 C32 C33 120.0 . . ?
O9 C31 C32 115.4(4) . . ?
O9 C31 C36 124.5(5) . . ?
C32 C31 C36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
O18 C38 C39 126.4(4) . . ?
O18 C38 C37 113.5(5) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0 . . ?
C37 C42 H42 120.0 . . ?
O17 C37 C38 113.9(4) . . ?
O17 C37 C42 126.1(4) . . ?
C42 C37 C38 120.0 . . ?
O11 C43 C48 126.3(6) . . ?
O11 C43 C44 113.7(6) . . ?
C48 C43 C44 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
O12 C44 C43 114.4(6) . . ?
O12 C44 C45 125.6(6) . . ?
C45 C44 C43 120.0 . . ?
O14 C49 C50 112.4(5) . . ?
O14 C49 C54 127.6(5) . . ?
C50 C49 C54 120.0 . . ?
O13 C50 C49 115.9(5) . . ?
O13 C50 C51 124.0(5) . . ?
C49 C50 C51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 120.0 . . ?
C53 C54 H54 120.0 . . ?
O20 C55 C56 116.5(6) . . ?
O20 C55 C60 123.5(6) . . ?
C56 C55 C60 120.0 . . ?
O19 C56 C55 112.4(6) . . ?
O19 C56 C57 127.5(6) . . ?
C57 C56 C55 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
H1WA O1W H1WB 104.4 . . ?
C61 C66 C65 120.0 . . ?
C61 C66 C67 114.9(11) . . ?
C65 C66 C67 125.1(11) . . ?
C66 C61 H61 120.0 . . ?
C66 C61 C62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
Ti1 Ti2 O4 C7 -1.9(6) . . . . ?
Ti1 O1 C1 C2 -2.0(5) . . . . ?
Ti1 O1 C1 C6 178.3(3) . . . . ?
Ti1 O2 C2 C1 3.3(7) . . . . ?
Ti1 O2 C2 C3 -177.4(3) . . . . ?
Ti1 O3 C8 C9 -7.3(11) . . . . ?
Ti1 O3 C8 C7 174.0(6) . . . . ?
Ti1 O11 C43 C48 13.1(10) . . . . ?
Ti1 O11 C43 C44 -168.4(5) . . . . ?
Ti2 Ti1 O2 C2 64.5(7) . . . . ?
Ti2 Ti1 O24 Ti4 -34.7(14) . . . . ?
Ti2 Ti7 O8 C19 57.4(6) . . . . ?
Ti2 Ti7 O21 Ti8 -41.4(5) . . . . ?
Ti2 O3 C8 C9 -178.4(4) . . . . ?
Ti2 O3 C8 C7 2.9(6) . . . . ?
Ti2 O4 C7 C8 0.9(7) . . . . ?
Ti2 O4 C7 C12 179.5(4) . . . . ?
Ti2 O15 C26 C25 7.4(7) . . . . ?
Ti2 O15 C26 C27 -172.8(3) . . . . ?
Ti2 O16 C25 C26 -7.4(5) . . . . ?
Ti2 O16 C25 C30 173.2(3) . . . . ?
Ti3 Ti1 O2 C2 -72.3(7) . . . . ?
Ti3 Ti1 O24 Ti4 36.6(14) . . . . ?
Ti3 Ti8 O20 C55 -57.2(8) . . . . ?
Ti3 Ti8 O21 Ti7 39.9(5) . . . . ?
Ti3 O11 C43 C48 176.5(4) . . . . ?
Ti3 O11 C43 C44 -5.0(6) . . . . ?
Ti3 O12 C44 C43 2.7(8) . . . . ?
Ti3 O12 C44 C45 -176.9(4) . . . . ?
Ti3 O17 C37 C38 10.4(6) . . . . ?
Ti3 O17 C37 C42 -171.2(3) . . . . ?
Ti3 O18 C38 C39 173.9(3) . . . . ?
Ti3 O18 C38 C37 -3.2(6) . . . . ?
Ti4 Ti6 O5 C13 10.8(6) . . . . ?
Ti4 O6 C14 C13 -163.9(6) . . . . ?
Ti4 O6 C14 C15 14.4(12) . . . . ?
Ti4 O9 C31 C32 -7.9(7) . . . . ?
Ti4 O9 C31 C36 169.4(4) . . . . ?
Ti4 O10 C32 C31 5.5(6) . . . . ?
Ti4 O10 C32 C33 -171.3(4) . . . . ?
Ti4 O14 C49 C50 -178.3(6) . . . . ?
Ti4 O14 C49 C54 2.1(11) . . . . ?
Ti5 Ti4 O9 C31 75.5(7) . . . . ?
Ti5 Ti4 O24 Ti1 -33.5(14) . . . . ?
Ti5 Ti6 O5 C13 -130.6(6) 2_665 . . . ?
Ti5 Ti8 O20 C55 63.9(8) . . . . ?
Ti5 Ti8 O21 Ti7 -39.0(5) . . . . ?
Ti5 O13 C50 C49 9.9(8) . . . . ?
Ti5 O13 C50 C51 -172.2(4) . . . . ?
Ti5 O14 C49 C50 -6.3(6) . . . . ?
Ti5 O14 C49 C54 174.1(4) . . . . ?
Ti6 Ti4 O9 C31 -65.8(7) . . . . ?
Ti6 Ti4 O24 Ti1 37.4(14) . . . . ?
Ti6 Ti7 O8 C19 -63.2(6) . . . . ?
Ti6 Ti7 O21 Ti8 37.8(5) . . . . ?
Ti6 O5 C13 C14 -1.0(8) . . . . ?
Ti6 O5 C13 C18 176.8(4) . . . . ?
Ti6 O6 C14 C13 6.0(6) . . . . ?
Ti6 O6 C14 C15 -175.6(4) . . . . ?
Ti7 Ti2 O4 C7 -135.9(5) . . . . ?
Ti7 Ti6 O5 C13 151.4(6) . . . . ?
Ti7 O7 C20 C19 -0.6(6) . . . . ?
Ti7 O7 C20 C21 177.9(3) . . . . ?
Ti7 O8 C19 C24 -175.9(4) . . . . ?
Ti7 O8 C19 C20 5.0(7) . . . . ?
Ti7 O16 C25 C26 175.9(5) . . . . ?
Ti7 O16 C25 C30 -3.5(10) . . . . ?
Ti8 O18 C38 C39 -4.0(10) . . . . ?
Ti8 O18 C38 C37 178.9(5) . . . . ?
Ti8 O19 C56 C55 0.0(7) . . . . ?
Ti8 O19 C56 C57 -176.0(5) . . . . ?
Ti8 O20 C55 C56 -4.1(9) . . . . ?
Ti8 O20 C55 C60 174.5(5) . . . . ?
O1 Ti1 O2 C2 -3.3(5) . . . . ?
O1 C1 C2 O2 -0.4(6) . . . . ?
O1 C1 C2 C3 -179.8(6) . . . . ?
O1 C1 C6 C5 179.7(6) . . . . ?
O2 Ti1 O24 Ti4 -177.8(14) . . . . ?
O2 C2 C3 C4 -179.4(6) . . . . ?
O3 Ti1 O2 C2 80.5(6) . . . . ?
O3 Ti1 O24 Ti4 -74.1(14) . . . . ?
O3 Ti2 O4 C7 0.5(5) . . . . ?
O3 C8 C9 C10 -178.6(7) . . . . ?
O3 C8 C7 O4 -2.5(7) . . . . ?
O3 C8 C7 C12 178.8(6) . . . . ?
O5 C13 C14 O6 -3.6(7) . . . . ?
O5 C13 C14 C15 177.9(7) . . . . ?
O5 C13 C18 C17 -177.7(8) . . . . ?
O6 Ti4 O9 C31 -74.7(6) . . . . ?
O6 Ti4 O24 Ti1 77.3(14) . . . . ?
O6 Ti6 O5 C13 3.3(6) . . . . ?
O6 C14 C15 C16 -178.2(8) . . . . ?
O7 Ti7 O8 C19 -4.0(5) . . . . ?
O8 Ti7 O21 Ti8 -177.8(5) . . . . ?
O8 C19 C24 C23 -179.1(6) . . . . ?
O8 C19 C20 O7 -2.2(6) . . . . ?
O8 C19 C20 C21 179.2(6) . . . . ?
O9 Ti4 O24 Ti1 179.0(14) . . . . ?
O9 C31 C36 C35 -177.2(7) . . . . ?
O10 Ti4 O9 C31 8.2(5) . . . . ?
O10 Ti4 O24 Ti1 176.2(10) . . . . ?
O10 C32 C31 O9 0.5(6) . . . . ?
O10 C32 C31 C36 -177.0(6) . . . . ?
O10 C32 C33 C34 176.5(7) . . . . ?
O11 Ti1 O2 C2 -88.1(6) . . . . ?
O11 Ti1 O24 Ti4 75.5(14) . . . . ?
O11 C43 C48 C47 178.4(7) . . . . ?
O11 C43 C44 O12 1.8(7) . . . . ?
O11 C43 C44 C45 -178.6(6) . . . . ?
O13 C50 C51 C52 -177.9(8) . . . . ?
O14 Ti4 O9 C31 89.8(6) . . . . ?
O14 Ti4 O24 Ti1 -74.0(14) . . . . ?
O14 C49 C50 O13 -1.6(7) . . . . ?
O14 C49 C50 C51 -179.6(6) . . . . ?
O14 C49 C54 C53 179.6(7) . . . . ?
O15 Ti2 O4 C7 107.4(6) . . . . ?
O15 C26 C27 C28 -179.8(7) . . . . ?
O16 Ti2 O4 C7 -174.8(5) . . . . ?
O16 Ti7 O8 C19 77.4(5) . . . . ?
O16 Ti7 O21 Ti8 -80.4(5) . . . . ?
O16 C25 C26 O15 0.4(6) . . . . ?
O16 C25 C26 C27 -179.4(5) . . . . ?
O16 C25 C30 C29 179.4(6) . . . . ?
O18 Ti8 O20 C55 -78.5(7) . . . . ?
O18 Ti8 O21 Ti7 76.9(5) . . . . ?
O18 C38 C39 C40 -176.9(6) . . . . ?
O18 C38 C37 O17 -4.1(6) . . . . ?
O18 C38 C37 C42 177.3(6) . . . . ?
O19 Ti8 O20 C55 3.0(7) . . . . ?
O19 Ti8 O21 Ti7 164.8(9) . . . . ?
O19 C56 C57 C58 175.7(9) . . . . ?
O20 Ti8 O21 Ti7 176.7(5) . . . . ?
O20 C55 C56 O19 2.3(8) . . . . ?
O20 C55 C56 C57 178.6(8) . . . . ?
O20 C55 C60 C59 -178.5(9) . . . . ?
O21 Ti7 O8 C19 173.7(5) . . . . ?
O21 Ti8 O20 C55 -174.5(7) . . . . ?
O22 Ti4 O9 C31 -2.5(13) . . . . ?
O22 Ti4 O24 Ti1 2.4(15) . . . . ?
O22 Ti6 O5 C13 8.6(9) . . . . ?
O23 Ti1 O2 C2 -0.7(11) . . . . ?
O23 Ti1 O24 Ti4 1.8(15) . . . . ?
O23 Ti2 O4 C7 1.5(9) . . . . ?
O24 Ti1 O2 C2 178.1(6) . . . . ?
O24 Ti4 O9 C31 -171.3(6) . . . . ?
O25 Ti6 O5 C13 -170.0(6) . . . . ?
O25 Ti7 O8 C19 -88.1(5) . . . . ?
O25 Ti7 O21 Ti8 77.2(5) . . . . ?
O26 Ti2 O4 C7 -98.9(6) . . . . ?
O26 Ti6 O5 C13 111.3(6) . . . . ?
O26 Ti7 O8 C19 8.0(10) . . . . ?
O26 Ti7 O21 Ti8 -3.4(6) . . . . ?
O27 Ti6 O5 C13 -92.1(6) . . . . ?
O27 Ti8 O20 C55 87.6(7) 2_665 . . . ?
O27 Ti8 O21 Ti7 -78.3(5) 2_665 . . . ?
O28 Ti8 O20 C55 -8.2(12) . . . . ?
O28 Ti8 O21 Ti7 2.4(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 O2 179.4(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C8 C7 O4 178.7(7) . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C11 C12 C7 O4 -178.6(8) . . . . ?
C11 C12 C7 C8 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C18 C13 C14 O6 178.4(7) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C19 C24 C23 C22 0.0 . . . . ?
C24 C19 C20 O7 178.6(6) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 O7 -178.4(7) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 O15 179.8(6) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C33 C32 C31 O9 177.5(6) . . . . ?
C33 C32 C31 C36 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C37 O17 178.6(6) . . . . ?
C39 C38 C37 C42 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C41 C42 C37 O17 -178.4(7) . . . . ?
C41 C42 C37 C38 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C48 C43 C44 O12 -179.6(7) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 O12 179.5(8) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C49 C54 C53 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C49 0.0 . . . . ?
C54 C49 C50 O13 178.1(7) . . . . ?
C54 C49 C50 C51 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C60 C55 C56 O19 -176.3(8) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C66 C65 C64 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C65 C66 C61 C62 0.0 . . . . ?
C67 C66 C61 C62 179.9(10) . . . . ?
C67 C66 C65 C64 -179.9(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5693(14)
2 0.4307(14)

####################################################################### 
# 
# 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_cu_230411a_0m
_database_code_depnum_ccdc_archive 'CCDC 2294730'
loop_
_audit_author_name
_audit_author_address
'Jinle Hou'
;Liaocheng University
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C140 H120 O56 Ti16, 2(C7 H8)'
_chemical_formula_sum            'C154 H136 O56 Ti16'
_chemical_formula_weight         3649.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.790(3)
_cell_length_b                   16.977(3)
_cell_length_c                   17.003(3)
_cell_angle_alpha                113.206(7)
_cell_angle_beta                 113.379(6)
_cell_angle_gamma                98.474(7)
_cell_volume                     3814.6(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7442
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      66.698
_cell_measurement_theta_min      3.075
_shelx_estimated_absorpt_T_max   0.522
_shelx_estimated_absorpt_T_min   0.400
_exptl_absorpt_coefficient_mu    7.481
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1166 before and 0.0735 after correction.
The Ratio of minimum to maximum transmission is 0.6471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50385
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         3.073
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8316
_reflns_number_total             13381
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         13381
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0894
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1503P)²+13.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.2961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77-C75
 1.55 with sigma of 0.01
 C69-C70 = C63-C62 = C24-C28 = C20-C21 = C3-C7 = C14-C13
 1.55 with sigma of 0.01
 C47-C49
 1.55 with sigma of 0.01
 C39-C42 = C34-C35
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O11 \\sim C69 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C70 \\sim
O12: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C71 \\sim C77: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C45(H45), C44(H44), C4(H4), C5(H5), C6(H6), C59(H59), C60(H60),
 C61(H61), C27(H27), C26(H26), C25(H25), C33(H33), C32(H32), C31(H31), C54(H54),
  C53(H53), C52(H52), C38(H38), C37(H37), C36(H36), C10(H10), C11(H11),
 C12(H12), C17(H17), C18(H18), C19(H19), C66(H66), C67(H67), C68(H68), C76(H76),
  C71(H71), C72(H72), C73(H73), C74(H74)
4.b Fitted hexagon refined as free rotating group:
 C43(C48,C47,C46,C45,C44), C1(C2,C3,C4,C5,C6), C58(C57,C59,C60,C61,C62),
 C23(C22,C27,C26,C25,C24), C30(C29,C34,C33,C32,C31), C51(C50,C55,C54,C53,C52),
 C41(C40,C39,C38,C37,C36), C9(C10,C11,C12,C13,C8), C15(C17,C18,C19,C20,C16),
 C69(C64,C65,C66,C67,C68), C76(C71,C72,C73,C74,C75)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C7(H7A,H7B,H7C), C42(H42A,H42B,H42C), C56(H56A,H56B,
 H56C), C28(H28A,H28B,H28C), C63(H63A,H63B,H63C), C49(H49A,H49B,H49C), C21(H21A,
 H21B,H21C), C14(H14A,H14B,H14C), C77(H77A,H77B,H77C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.47546(9) 0.58948(9) 0.42076(9) 0.0334(3) Uani 1 1 d . . . . .
Ti3 Ti 0.38809(9) 0.51435(9) 0.55477(9) 0.0338(3) Uani 1 1 d . . . . .
Ti6 Ti 0.36275(9) 0.40118(9) 0.24333(9) 0.0356(3) Uani 1 1 d . . . . .
Ti8 Ti 0.27994(9) 0.32956(9) 0.37095(9) 0.0367(3) Uani 1 1 d . . . . .
Ti5 Ti 0.23068(9) 0.51433(10) 0.22130(9) 0.0402(3) Uani 1 1 d . . . . .
Ti7 Ti 0.14176(9) 0.43719(10) 0.35368(10) 0.0421(4) Uani 1 1 d . . . . .
Ti2 Ti 0.41720(9) 0.71137(9) 0.57099(9) 0.0395(3) Uani 1 1 d . . . . .
Ti4 Ti 0.18591(10) 0.63438(10) 0.38120(10) 0.0457(4) Uani 1 1 d . . . . .
O25 O 0.4342(3) 0.5935(3) 0.5128(3) 0.0319(10) Uani 1 1 d . . . . .
O22 O 0.2703(3) 0.4498(3) 0.4328(3) 0.0342(10) Uani 1 1 d . . . . .
O26 O 0.3504(3) 0.5193(3) 0.3095(3) 0.0359(11) Uani 1 1 d . . . . .
O27 O 0.4831(3) 0.4678(3) 0.3561(3) 0.0329(10) Uani 1 1 d . . . . .
O19 O 0.3506(4) 0.5020(4) 0.6403(4) 0.0444(12) Uani 1 1 d . . . . .
O1 O 0.4691(3) 0.7213(3) 0.4883(3) 0.0395(11) Uani 1 1 d . . . . .
O20 O 0.3801(3) 0.6430(3) 0.6287(3) 0.0418(12) Uani 1 1 d . . . . .
O23 O 0.3981(3) 0.3940(3) 0.4870(3) 0.0322(10) Uani 1 1 d . . . . .
O18 O 0.2559(4) 0.2073(4) 0.3380(4) 0.0458(13) Uani 1 1 d . . . . .
O28 O 0.3212(3) 0.3266(3) 0.2841(3) 0.0381(11) Uani 1 1 d . . . . .
O14 O 0.1492(3) 0.3142(4) 0.2800(3) 0.0432(12) Uani 1 1 d . . . . .
O15 O 0.1347(4) 0.5610(4) 0.4283(4) 0.0477(13) Uani 1 1 d . . . . .
O21 O 0.2991(4) 0.6958(4) 0.4884(4) 0.0470(13) Uani 1 1 d . . . . .
O2 O 0.5223(4) 0.6508(3) 0.3699(4) 0.0421(12) Uani 1 1 d . . . . .
O8 O 0.3798(3) 0.3158(3) 0.1483(3) 0.0414(12) Uani 1 1 d . . . . .
O10 O 0.2344(3) 0.3891(3) 0.1506(3) 0.0408(12) Uani 1 1 d . . . . .
O3 O 0.5612(4) 0.7586(4) 0.6887(4) 0.0472(13) Uani 1 1 d . . . . .
O6 O 0.2298(4) 0.6422(4) 0.2894(4) 0.0447(12) Uani 1 1 d . . . . .
O9 O 0.1109(4) 0.4540(4) 0.1078(4) 0.0487(13) Uani 1 1 d . . . . .
O7 O 0.4017(4) 0.4741(4) 0.1700(4) 0.0454(12) Uani 1 1 d . . . . .
O24 O 0.1843(4) 0.5119(3) 0.3071(4) 0.0428(12) Uani 1 1 d . . . . .
O4 O 0.4447(4) 0.8325(4) 0.6606(4) 0.0489(13) Uani 1 1 d . . . . .
O16 O 0.1167(4) 0.4207(4) 0.4471(4) 0.0529(14) Uani 1 1 d . . . . .
O17 O 0.2157(4) 0.3098(4) 0.4600(4) 0.0507(13) Uani 1 1 d . . . . .
O5 O 0.2902(4) 0.5763(4) 0.1738(4) 0.0495(13) Uani 1 1 d . . . . .
O13 O 0.0209(4) 0.3721(4) 0.2403(4) 0.0527(14) Uani 1 1 d . . . . .
O11 O 0.0412(5) 0.5710(6) 0.2455(5) 0.0792(14) Uani 1 1 d . U . . .
O12 O 0.1351(5) 0.7240(5) 0.4011(5) 0.0771(14) Uani 1 1 d . U . . .
C43 C 0.1834(4) 0.2199(3) 0.4327(4) 0.055(2) Uani 1 1 d G . . . .
C48 C 0.2084(4) 0.1653(4) 0.3677(4) 0.050(2) Uani 1 1 d G . . . .
C47 C 0.1831(5) 0.0717(3) 0.3347(4) 0.064(3) Uani 1 1 d DG . . . .
C46 C 0.1328(5) 0.0326(3) 0.3666(5) 0.087(4) Uani 1 1 d G . . . .
H46 H 0.115539 -0.031464 0.344026 0.105 Uiso 1 1 calc R U . . .
C45 C 0.1078(5) 0.0871(4) 0.4316(5) 0.089(4) Uani 1 1 d G . . . .
H45 H 0.073379 0.060360 0.453411 0.106 Uiso 1 1 calc R U . . .
C44 C 0.1330(5) 0.1808(4) 0.4646(5) 0.074(3) Uani 1 1 d G . . . .
H44 H 0.115922 0.218041 0.509052 0.089 Uiso 1 1 calc R U . . .
C1 C 0.5110(3) 0.7814(3) 0.4706(4) 0.0409(17) Uani 1 1 d G . . . .
C2 C 0.5433(4) 0.7417(3) 0.4066(3) 0.0439(18) Uani 1 1 d G . . . .
C3 C 0.5908(4) 0.7954(4) 0.3835(4) 0.057(2) Uani 1 1 d DG . . . .
C4 C 0.6058(4) 0.8887(3) 0.4245(4) 0.066(3) Uani 1 1 d G . . . .
H4 H 0.638223 0.925353 0.408688 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5735(5) 0.9284(3) 0.4884(4) 0.072(3) Uani 1 1 d G . . . .
H5 H 0.583768 0.992180 0.516419 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5261(4) 0.8748(3) 0.5115(4) 0.057(2) Uani 1 1 d G . . . .
H6 H 0.503952 0.901887 0.555243 0.068 Uiso 1 1 calc R U . . .
C58 C 0.0882(4) 0.3670(3) 0.0373(3) 0.0461(19) Uani 1 1 d G . . . .
C57 C 0.1577(3) 0.3308(3) 0.0601(3) 0.052(2) Uani 1 1 d G . . . .
C59 C 0.1442(4) 0.2428(4) -0.0066(4) 0.061(2) Uani 1 1 d G . . . .
H59 H 0.191753 0.218010 0.008983 0.074 Uiso 1 1 calc R U . . .
C60 C 0.0613(4) 0.1910(3) -0.0961(4) 0.074(3) Uani 1 1 d G . . . .
H60 H 0.052090 0.130880 -0.141742 0.089 Uiso 1 1 calc R U . . .
C61 C -0.0082(3) 0.2273(4) -0.1189(3) 0.067(3) Uani 1 1 d G . . . .
H61 H -0.064943 0.191906 -0.180127 0.080 Uiso 1 1 calc R U . . .
C62 C 0.0052(3) 0.3153(4) -0.0522(4) 0.053(2) Uani 1 1 d DG . . . .
C23 C 0.3913(4) 0.3271(3) 0.0790(3) 0.0423(17) Uani 1 1 d G . . . .
C22 C 0.3996(4) 0.4133(3) 0.0878(3) 0.0465(19) Uani 1 1 d G . . . .
C27 C 0.4073(4) 0.4306(3) 0.0172(4) 0.055(2) Uani 1 1 d G . . . .
H27 H 0.412961 0.489461 0.023246 0.066 Uiso 1 1 calc R U . . .
C26 C 0.4067(5) 0.3617(4) -0.0622(4) 0.067(3) Uani 1 1 d G . . . .
H26 H 0.411948 0.373501 -0.110436 0.080 Uiso 1 1 calc R U . . .
C25 C 0.3984(5) 0.2755(3) -0.0710(3) 0.065(3) Uani 1 1 d G . . . .
H25 H 0.397991 0.228443 -0.125309 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3907(4) 0.2582(3) -0.0005(4) 0.054(2) Uani 1 1 d DG . . . .
C30 C 0.3671(4) 0.6547(3) 0.7057(3) 0.0470(19) Uani 1 1 d G . . . .
C29 C 0.3552(4) 0.5764(3) 0.7145(3) 0.0417(17) Uani 1 1 d G . . . .
C34 C 0.3463(4) 0.5786(3) 0.7931(4) 0.054(2) Uani 1 1 d DG . . . .
C33 C 0.3493(4) 0.6591(4) 0.8629(3) 0.069(3) Uani 1 1 d G . . . .
H33 H 0.343147 0.660523 0.916615 0.082 Uiso 1 1 calc R U . . .
C32 C 0.3612(5) 0.7374(3) 0.8541(4) 0.073(3) Uani 1 1 d G . . . .
H32 H 0.363219 0.792356 0.901800 0.088 Uiso 1 1 calc R U . . .
C31 C 0.3701(4) 0.7352(3) 0.7755(4) 0.058(2) Uani 1 1 d G . . . .
H31 H 0.378267 0.788728 0.769487 0.069 Uiso 1 1 calc R U . . .
C51 C 0.0719(3) 0.2544(4) 0.1935(3) 0.051(2) Uani 1 1 d G . . . .
C50 C 0.0003(4) 0.2882(3) 0.1717(4) 0.0483(19) Uani 1 1 d G . . . .
C55 C -0.0829(3) 0.2352(4) 0.0826(4) 0.057(2) Uani 1 1 d G . . . .
C54 C -0.0946(3) 0.1483(4) 0.0153(3) 0.078(3) Uani 1 1 d G . . . .
H54 H -0.151424 0.111997 -0.045546 0.093 Uiso 1 1 calc R U . . .
C53 C -0.0230(4) 0.1144(3) 0.0372(4) 0.076(3) Uani 1 1 d G . . . .
H53 H -0.030888 0.054945 -0.008766 0.092 Uiso 1 1 calc R U . . .
C52 C 0.0603(4) 0.1674(4) 0.1263(4) 0.065(2) Uani 1 1 d G . . . .
H52 H 0.109194 0.144250 0.141211 0.078 Uiso 1 1 calc R U . . .
C41 C 0.1257(4) 0.5708(4) 0.5079(3) 0.057(2) Uani 1 1 d G . . . .
C40 C 0.1166(4) 0.4927(3) 0.5172(4) 0.0477(19) Uani 1 1 d G . . . .
C39 C 0.1087(4) 0.4940(4) 0.5960(4) 0.063(2) Uani 1 1 d DG . . . .
C38 C 0.1099(4) 0.5734(5) 0.6655(4) 0.071(3) Uani 1 1 d G . . . .
H38 H 0.104538 0.574253 0.719379 0.085 Uiso 1 1 calc R U . . .
C37 C 0.1191(4) 0.6515(4) 0.6563(4) 0.078(3) Uani 1 1 d G . . . .
H37 H 0.119948 0.705806 0.703796 0.094 Uiso 1 1 calc R U . . .
C36 C 0.1270(4) 0.6502(3) 0.5775(4) 0.065(2) Uani 1 1 d G . . . .
H36 H 0.133233 0.703649 0.571137 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5922(4) 0.8449(3) 0.7632(4) 0.052(2) Uani 1 1 d G . . . .
C10 C 0.6783(3) 0.8920(4) 0.8495(4) 0.067(3) Uani 1 1 d G . . . .
H10 H 0.722879 0.863276 0.860333 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6991(4) 0.9813(4) 0.9198(4) 0.075(3) Uani 1 1 d G . . . .
H11 H 0.757926 1.013490 0.978782 0.090 Uiso 1 1 calc R U . . .
C12 C 0.6338(5) 1.0234(3) 0.9039(4) 0.084(3) Uani 1 1 d G . . . .
H12 H 0.648071 1.084351 0.952022 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5478(4) 0.9762(4) 0.8177(5) 0.066(3) Uani 1 1 d DG . . . .
C8 C 0.5269(3) 0.8870(4) 0.7473(3) 0.052(2) Uani 1 1 d G . . . .
C35 C 0.3379(7) 0.4918(6) 0.8034(7) 0.073(3) Uani 1 1 d D . . . .
H35A H 0.343000 0.444451 0.751116 0.109 Uiso 1 1 calc R U . . .
H35B H 0.277605 0.468840 0.797450 0.109 Uiso 1 1 calc R U . . .
H35C H 0.387943 0.507099 0.868074 0.109 Uiso 1 1 calc R U . . .
C7 C 0.6304(8) 0.7496(7) 0.3175(7) 0.077(3) Uani 1 1 d D . . . .
H7A H 0.667072 0.717296 0.344166 0.116 Uiso 1 1 calc R U . . .
H7B H 0.670135 0.796686 0.315867 0.116 Uiso 1 1 calc R U . . .
H7C H 0.579106 0.705656 0.250342 0.116 Uiso 1 1 calc R U . . .
C15 C 0.2728(4) 0.7047(4) 0.2746(4) 0.0487(19) Uani 1 1 d G . . . .
C17 C 0.2832(4) 0.7970(4) 0.3141(4) 0.071(3) Uani 1 1 d G . . . .
H17 H 0.261410 0.822479 0.358700 0.085 Uiso 1 1 calc R U . . .
C18 C 0.3253(5) 0.8519(3) 0.2884(5) 0.074(3) Uani 1 1 d G . . . .
H18 H 0.332325 0.914903 0.315427 0.089 Uiso 1 1 calc R U . . .
C19 C 0.3571(4) 0.8145(4) 0.2232(5) 0.078(3) Uani 1 1 d G . . . .
H19 H 0.385881 0.852052 0.205663 0.094 Uiso 1 1 calc R U . . .
C20 C 0.3468(4) 0.7223(4) 0.1837(4) 0.062(2) Uani 1 1 d DG . . . .
C16 C 0.3047(4) 0.6674(3) 0.2094(4) 0.051(2) Uani 1 1 d G . . . .
C42 C 0.1010(8) 0.4077(7) 0.6056(8) 0.083(3) Uani 1 1 d D . . . .
H42A H 0.047973 0.355499 0.544850 0.125 Uiso 1 1 calc R U . . .
H42B H 0.091828 0.417511 0.661722 0.125 Uiso 1 1 calc R U . . .
H42C H 0.158221 0.394653 0.616388 0.125 Uiso 1 1 calc R U . . .
C56 C -0.1628(6) 0.2734(8) 0.0618(7) 0.074(3) Uani 1 1 d . . . . .
H56A H -0.208277 0.238962 -0.009042 0.111 Uiso 1 1 calc R U . . .
H56B H -0.137332 0.338434 0.082739 0.111 Uiso 1 1 calc R U . . .
H56C H -0.193271 0.266823 0.098739 0.111 Uiso 1 1 calc R U . . .
C28 C 0.3797(8) 0.1629(5) -0.0097(7) 0.072(3) Uani 1 1 d D . . . .
H28A H 0.314989 0.130720 -0.031782 0.108 Uiso 1 1 calc R U . . .
H28B H 0.420629 0.169998 0.054664 0.108 Uiso 1 1 calc R U . . .
H28C H 0.396500 0.127354 -0.057968 0.108 Uiso 1 1 calc R U . . .
C63 C -0.0695(6) 0.3583(7) -0.0732(7) 0.077(3) Uani 1 1 d D . . . .
H63A H -0.111643 0.328112 -0.144685 0.116 Uiso 1 1 calc R U . . .
H63B H -0.039609 0.423993 -0.047271 0.116 Uiso 1 1 calc R U . . .
H63C H -0.104799 0.350436 -0.041070 0.116 Uiso 1 1 calc R U . . .
C49 C 0.2094(8) 0.0139(7) 0.2609(7) 0.085(3) Uani 1 1 d D . . . .
H49A H 0.179091 0.016844 0.200152 0.127 Uiso 1 1 calc R U . . .
H49B H 0.188957 -0.050053 0.245628 0.127 Uiso 1 1 calc R U . . .
H49C H 0.277023 0.037720 0.289596 0.127 Uiso 1 1 calc R U . . .
C21 C 0.3837(8) 0.6794(8) 0.1146(8) 0.089(4) Uani 1 1 d D . . . .
H21A H 0.429242 0.654835 0.143691 0.133 Uiso 1 1 calc R U . . .
H21B H 0.413494 0.726291 0.104963 0.133 Uiso 1 1 calc R U . . .
H21C H 0.332013 0.629563 0.050641 0.133 Uiso 1 1 calc R U . . .
C14 C 0.4729(8) 1.0189(8) 0.7969(9) 0.095(4) Uani 1 1 d D . . . .
H14A H 0.440852 1.000676 0.726719 0.143 Uiso 1 1 calc R U . . .
H14B H 0.501995 1.085955 0.837005 0.143 Uiso 1 1 calc R U . . .
H14C H 0.427863 0.997252 0.813752 0.143 Uiso 1 1 calc R U . . .
C69 C -0.0929(5) 0.6210(5) 0.1869(5) 0.0891(16) Uani 1 1 d DG U . . .
C64 C -0.0034(5) 0.6351(5) 0.2536(6) 0.0821(14) Uani 1 1 d G U . . .
C65 C 0.0496(4) 0.7179(5) 0.3419(5) 0.0815(14) Uani 1 1 d G U . . .
C66 C 0.0129(5) 0.7868(5) 0.3636(5) 0.0898(17) Uani 1 1 d G U . . .
H66 H 0.049117 0.843422 0.423928 0.108 Uiso 1 1 calc R U . . .
C67 C -0.0766(5) 0.7728(5) 0.2968(6) 0.0952(18) Uani 1 1 d G U . . .
H67 H -0.101632 0.819812 0.311615 0.114 Uiso 1 1 calc R U . . .
C68 C -0.1295(4) 0.6899(6) 0.2085(5) 0.0932(18) Uani 1 1 d G U . . .
H68 H -0.190731 0.680293 0.162906 0.112 Uiso 1 1 calc R U . . .
C77 C 0.1017(12) 0.9443(12) 0.8017(13) 0.155(4) Uani 1 1 d D U . . .
H77A H 0.104559 1.003865 0.846919 0.232 Uiso 1 1 calc R U . . .
H77B H 0.131904 0.915803 0.839467 0.232 Uiso 1 1 calc R U . . .
H77C H 0.036587 0.904247 0.753506 0.232 Uiso 1 1 calc R U . . .
C70 C -0.1490(8) 0.5288(7) 0.0918(7) 0.105(3) Uani 1 1 d D U . . .
H70A H -0.108888 0.509554 0.064966 0.157 Uiso 1 1 calc R U . . .
H70B H -0.200741 0.534588 0.043543 0.157 Uiso 1 1 calc R U . . .
H70C H -0.173543 0.482889 0.105678 0.157 Uiso 1 1 calc R U . . .
C76 C 0.1868(9) 0.8933(8) 0.7071(10) 0.157(3) Uani 1 1 d G U . . .
H76 H 0.185586 0.843248 0.719263 0.189 Uiso 1 1 calc R U . . .
C71 C 0.2234(9) 0.9018(8) 0.6492(10) 0.159(3) Uani 1 1 d G U . . .
H71 H 0.247112 0.857440 0.621743 0.191 Uiso 1 1 calc R U . . .
C72 C 0.2252(8) 0.9751(9) 0.6315(9) 0.157(3) Uani 1 1 d G U . . .
H72 H 0.250183 0.980834 0.591893 0.189 Uiso 1 1 calc R U . . .
C73 C 0.1905(9) 1.0399(7) 0.6717(10) 0.155(3) Uani 1 1 d G U . . .
H73 H 0.191729 1.090037 0.659562 0.186 Uiso 1 1 calc R U . . .
C74 C 0.1539(9) 1.0315(8) 0.7296(10) 0.154(3) Uani 1 1 d G U . . .
H74 H 0.130202 1.075846 0.757082 0.185 Uiso 1 1 calc R U . . .
C75 C 0.1521(9) 0.9582(9) 0.7473(9) 0.154(3) Uani 1 1 d DG 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 Ti3 3.0887(18) 2_666 ?
Ti1 Ti6 2.9980(19) . ?
Ti1 Ti2 3.1903(18) . ?
Ti1 O25 1.929(4) . ?
Ti1 O26 1.934(5) . ?
Ti1 O27 1.972(5) . ?
Ti1 O1 2.116(5) . ?
Ti1 O23 1.970(4) 2_666 ?
Ti1 O2 1.859(5) . ?
Ti3 Ti8 2.9996(19) . ?
Ti3 Ti2 3.1918(19) . ?
Ti3 O25 1.951(5) . ?
Ti3 O22 1.931(5) . ?
Ti3 O27 1.978(4) 2_666 ?
Ti3 O19 1.866(5) . ?
Ti3 O20 2.103(5) . ?
Ti3 O23 1.983(5) . ?
Ti6 Ti5 3.1481(18) . ?
Ti6 O26 1.965(5) . ?
Ti6 O27 1.892(4) . ?
Ti6 O28 1.840(5) . ?
Ti6 O8 1.855(5) . ?
Ti6 O10 2.023(5) . ?
Ti6 O7 2.267(5) . ?
Ti8 Ti7 3.1526(19) . ?
Ti8 O22 1.960(5) . ?
Ti8 O23 1.891(4) . ?
Ti8 O18 1.856(5) . ?
Ti8 O28 1.852(5) . ?
Ti8 O14 2.025(5) . ?
Ti8 O17 2.271(5) . ?
Ti5 Ti4 3.1333(19) . ?
Ti5 O26 1.938(5) . ?
Ti5 O10 2.013(5) . ?
Ti5 O6 2.023(5) . ?
Ti5 O9 1.891(5) . ?
Ti5 O24 1.917(5) . ?
Ti5 O5 1.938(5) . ?
Ti7 Ti4 3.120(2) . ?
Ti7 O22 1.961(5) . ?
Ti7 O14 2.021(5) . ?
Ti7 O15 2.034(5) . ?
Ti7 O24 1.929(5) . ?
Ti7 O16 1.904(5) . ?
Ti7 O13 1.900(5) . ?
Ti2 O25 1.974(5) . ?
Ti2 O1 1.969(5) . ?
Ti2 O20 1.967(5) . ?
Ti2 O21 1.821(5) . ?
Ti2 O3 2.196(5) . ?
Ti2 O4 1.859(5) . ?
Ti4 O15 1.987(6) . ?
Ti4 O21 1.787(5) . ?
Ti4 O6 2.012(5) . ?
Ti4 O24 1.950(5) . ?
Ti4 O11 2.282(7) . ?
Ti4 O12 1.833(6) . ?
O19 C29 1.354(6) . ?
O1 C1 1.352(6) . ?
O20 C30 1.355(6) . ?
O18 C48 1.355(6) . ?
O14 C51 1.341(6) . ?
O15 C41 1.369(6) . ?
O2 C2 1.342(6) . ?
O8 C23 1.346(6) . ?
O10 C57 1.363(6) . ?
O3 C9 1.347(6) . ?
O6 C15 1.356(6) . ?
O9 C58 1.356(7) . ?
O7 C22 1.354(6) . ?
O4 C8 1.367(7) . ?
O16 C40 1.330(7) . ?
O17 C43 1.356(7) . ?
O5 C16 1.361(7) . ?
O13 C50 1.316(7) . ?
O11 C64 1.402(8) . ?
O12 C65 1.347(8) . ?
C43 C48 1.3900 . ?
C43 C44 1.3900 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C47 C49 1.526(8) . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C7 1.537(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C58 C57 1.3900 . ?
C58 C62 1.3900 . ?
C57 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C62 1.3900 . ?
C62 C63 1.534(7) . ?
C23 C22 1.3900 . ?
C23 C24 1.3900 . ?
C22 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C24 1.3900 . ?
C24 C28 1.538(7) . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C29 C34 1.3900 . ?
C34 C33 1.3900 . ?
C34 C35 1.543(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C31 1.3900 . ?
C31 H31 0.9500 . ?
C51 C50 1.3900 . ?
C51 C52 1.3900 . ?
C50 C55 1.3900 . ?
C55 C54 1.3900 . ?
C55 C56 1.550(10) . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 H52 0.9500 . ?
C41 C40 1.3900 . ?
C41 C36 1.3900 . ?
C40 C39 1.3900 . ?
C39 C38 1.3900 . ?
C39 C42 1.530(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C9 C10 1.3900 . ?
C9 C8 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 C8 1.3900 . ?
C13 C14 1.532(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 C17 1.3900 . ?
C15 C16 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 C16 1.3900 . ?
C20 C21 1.528(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C69 C64 1.3900 . ?
C69 C68 1.3900 . ?
C69 C70 1.521(8) . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 H68 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C75 1.537(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C71 1.3900 . ?
C76 C75 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?

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
Ti3 Ti1 Ti2 131.30(5) 2_666 . ?
Ti6 Ti1 Ti3 76.79(5) . 2_666 ?
Ti6 Ti1 Ti2 128.31(6) . . ?
O25 Ti1 Ti3 104.52(13) . 2_666 ?
O25 Ti1 Ti6 105.42(15) . . ?
O25 Ti1 Ti2 35.63(13) . . ?
O25 Ti1 O26 91.8(2) . . ?
O25 Ti1 O27 109.04(19) . . ?
O25 Ti1 O1 72.52(19) . . ?
O25 Ti1 O23 91.39(18) . 2_666 ?
O26 Ti1 Ti3 116.79(15) . 2_666 ?
O26 Ti1 Ti6 40.12(14) . . ?
O26 Ti1 Ti2 95.94(14) . . ?
O26 Ti1 O27 78.22(19) . . ?
O26 Ti1 O1 102.1(2) . . ?
O26 Ti1 O23 155.0(2) . 2_666 ?
O27 Ti1 Ti3 38.62(13) . 2_666 ?
O27 Ti1 Ti6 38.18(13) . . ?
O27 Ti1 Ti2 144.53(14) . . ?
O27 Ti1 O1 178.42(19) . . ?
O1 Ti1 Ti3 141.12(14) . 2_666 ?
O1 Ti1 Ti6 142.02(14) . . ?
O1 Ti1 Ti2 37.04(13) . . ?
O23 Ti1 Ti3 38.76(13) 2_666 2_666 ?
O23 Ti1 Ti6 115.48(14) 2_666 . ?
O23 Ti1 Ti2 101.00(14) 2_666 . ?
O23 Ti1 O27 77.32(19) 2_666 . ?
O23 Ti1 O1 102.51(19) 2_666 . ?
O2 Ti1 Ti3 96.58(16) . 2_666 ?
O2 Ti1 Ti6 101.44(16) . . ?
O2 Ti1 Ti2 113.73(16) . . ?
O2 Ti1 O25 148.9(2) . . ?
O2 Ti1 O26 98.9(2) . . ?
O2 Ti1 O27 101.7(2) . . ?
O2 Ti1 O1 76.7(2) . . ?
O2 Ti1 O23 91.0(2) . 2_666 ?
Ti1 Ti3 Ti2 130.11(5) 2_666 . ?
Ti8 Ti3 Ti1 76.64(5) . 2_666 ?
Ti8 Ti3 Ti2 127.71(5) . . ?
O25 Ti3 Ti1 102.86(14) . 2_666 ?
O25 Ti3 Ti8 104.39(14) . . ?
O25 Ti3 Ti2 35.82(13) . . ?
O25 Ti3 O27 90.52(19) . 2_666 ?
O25 Ti3 O20 72.46(19) . . ?
O25 Ti3 O23 107.39(19) . . ?
O22 Ti3 Ti1 116.44(15) . 2_666 ?
O22 Ti3 Ti8 39.91(14) . . ?
O22 Ti3 Ti2 96.31(14) . . ?
O22 Ti3 O25 92.10(19) . . ?
O22 Ti3 O27 154.4(2) . 2_666 ?
O22 Ti3 O20 103.0(2) . . ?
O22 Ti3 O23 78.02(19) . . ?
O27 Ti3 Ti1 38.50(13) 2_666 2_666 ?
O27 Ti3 Ti8 115.05(14) 2_666 . ?
O27 Ti3 Ti2 100.61(14) 2_666 . ?
O27 Ti3 O20 102.0(2) 2_666 . ?
O27 Ti3 O23 76.91(18) 2_666 . ?
O19 Ti3 Ti1 97.30(16) . 2_666 ?
O19 Ti3 Ti8 103.27(17) . . ?
O19 Ti3 Ti2 113.66(17) . . ?
O19 Ti3 O25 148.8(2) . . ?
O19 Ti3 O22 100.0(2) . . ?
O19 Ti3 O27 90.7(2) . 2_666 ?
O19 Ti3 O20 76.8(2) . . ?
O19 Ti3 O23 103.2(2) . . ?
O20 Ti3 Ti1 140.47(15) . 2_666 ?
O20 Ti3 Ti8 142.89(15) . . ?
O20 Ti3 Ti2 36.86(13) . . ?
O23 Ti3 Ti1 38.47(13) . 2_666 ?
O23 Ti3 Ti8 38.17(13) . . ?
O23 Ti3 Ti2 143.08(14) . . ?
O23 Ti3 O20 178.9(2) . . ?
Ti1 Ti6 Ti5 74.97(5) . . ?
O26 Ti6 Ti1 39.36(13) . . ?
O26 Ti6 Ti5 35.95(13) . . ?
O26 Ti6 O10 74.52(19) . . ?
O26 Ti6 O7 79.28(19) . . ?
O27 Ti6 Ti1 40.10(14) . . ?
O27 Ti6 Ti5 115.06(15) . . ?
O27 Ti6 O26 79.38(19) . . ?
O27 Ti6 O10 153.6(2) . . ?
O27 Ti6 O7 90.3(2) . . ?
O28 Ti6 Ti1 107.39(15) . . ?
O28 Ti6 Ti5 105.71(16) . . ?
O28 Ti6 O26 107.1(2) . . ?
O28 Ti6 O27 96.5(2) . . ?
O28 Ti6 O8 98.7(2) . . ?
O28 Ti6 O10 95.0(2) . . ?
O28 Ti6 O7 171.3(2) . . ?
O8 Ti6 Ti1 137.04(17) . . ?
O8 Ti6 Ti5 129.84(15) . . ?
O8 Ti6 O26 153.3(2) . . ?
O8 Ti6 O27 104.6(2) . . ?
O8 Ti6 O10 97.0(2) . . ?
O8 Ti6 O7 74.4(2) . . ?
O10 Ti6 Ti1 113.57(15) . . ?
O10 Ti6 Ti5 38.63(14) . . ?
O10 Ti6 O7 80.9(2) . . ?
O7 Ti6 Ti1 81.27(14) . . ?
O7 Ti6 Ti5 75.89(14) . . ?
Ti3 Ti8 Ti7 75.38(5) . . ?
O22 Ti8 Ti3 39.21(13) . . ?
O22 Ti8 Ti7 36.49(13) . . ?
O22 Ti8 O14 75.1(2) . . ?
O22 Ti8 O17 78.78(19) . . ?
O23 Ti8 Ti3 40.38(14) . . ?
O23 Ti8 Ti7 115.75(15) . . ?
O23 Ti8 O22 79.52(19) . . ?
O23 Ti8 O14 154.5(2) . . ?
O23 Ti8 O17 89.83(19) . . ?
O18 Ti8 Ti3 137.45(16) . . ?
O18 Ti8 Ti7 129.15(17) . . ?
O18 Ti8 O22 153.2(2) . . ?
O18 Ti8 O23 104.7(2) . . ?
O18 Ti8 O14 96.9(2) . . ?
O18 Ti8 O17 74.9(2) . . ?
O28 Ti8 Ti3 108.15(16) . . ?
O28 Ti8 Ti7 106.85(15) . . ?
O28 Ti8 O22 108.5(2) . . ?
O28 Ti8 O23 96.5(2) . . ?
O28 Ti8 O18 97.4(2) . . ?
O28 Ti8 O14 94.0(2) . . ?
O28 Ti8 O17 171.1(2) . . ?
O14 Ti8 Ti3 114.13(16) . . ?
O14 Ti8 Ti7 38.75(15) . . ?
O14 Ti8 O17 82.9(2) . . ?
O17 Ti8 Ti3 80.72(15) . . ?
O17 Ti8 Ti7 75.78(15) . . ?
Ti4 Ti5 Ti6 127.22(5) . . ?
O26 Ti5 Ti6 36.52(14) . . ?
O26 Ti5 Ti4 98.24(14) . . ?
O26 Ti5 O10 75.31(19) . . ?
O26 Ti5 O6 104.6(2) . . ?
O26 Ti5 O5 89.8(2) . . ?
O10 Ti5 Ti6 38.84(13) . . ?
O10 Ti5 Ti4 143.68(15) . . ?
O10 Ti5 O6 177.4(2) . . ?
O6 Ti5 Ti6 140.88(16) . . ?
O6 Ti5 Ti4 38.92(15) . . ?
O9 Ti5 Ti6 117.67(17) . . ?
O9 Ti5 Ti4 100.61(17) . . ?
O9 Ti5 O26 153.9(2) . . ?
O9 Ti5 O10 78.8(2) . . ?
O9 Ti5 O6 101.4(2) . . ?
O9 Ti5 O24 93.4(2) . . ?
O9 Ti5 O5 97.3(2) . . ?
O24 Ti5 Ti6 103.09(15) . . ?
O24 Ti5 Ti4 36.23(15) . . ?
O24 Ti5 O26 91.3(2) . . ?
O24 Ti5 O10 107.5(2) . . ?
O24 Ti5 O6 75.1(2) . . ?
O24 Ti5 O5 153.2(2) . . ?
O5 Ti5 Ti6 93.51(16) . . ?
O5 Ti5 Ti4 117.29(18) . . ?
O5 Ti5 O10 98.6(2) . . ?
O5 Ti5 O6 78.8(2) . . ?
Ti4 Ti7 Ti8 125.93(6) . . ?
O22 Ti7 Ti8 36.47(14) . . ?
O22 Ti7 Ti4 97.05(14) . . ?
O22 Ti7 O14 75.16(19) . . ?
O22 Ti7 O15 104.7(2) . . ?
O14 Ti7 Ti8 38.84(13) . . ?
O14 Ti7 Ti4 141.49(15) . . ?
O14 Ti7 O15 179.8(3) . . ?
O15 Ti7 Ti8 140.96(16) . . ?
O15 Ti7 Ti4 38.58(15) . . ?
O24 Ti7 Ti8 101.44(15) . . ?
O24 Ti7 Ti4 36.68(15) . . ?
O24 Ti7 O22 89.8(2) . . ?
O24 Ti7 O14 104.9(2) . . ?
O24 Ti7 O15 75.2(2) . . ?
O16 Ti7 Ti8 92.41(17) . . ?
O16 Ti7 Ti4 117.05(19) . . ?
O16 Ti7 O22 87.7(2) . . ?
O16 Ti7 O14 100.5(2) . . ?
O16 Ti7 O15 79.4(2) . . ?
O16 Ti7 O24 152.9(2) . . ?
O13 Ti7 Ti8 116.47(18) . . ?
O13 Ti7 Ti4 102.62(19) . . ?
O13 Ti7 O22 152.7(2) . . ?
O13 Ti7 O14 77.6(2) . . ?
O13 Ti7 O15 102.5(2) . . ?
O13 Ti7 O24 94.7(2) . . ?
O13 Ti7 O16 99.8(2) . . ?
Ti1 Ti2 Ti3 69.89(4) . . ?
O25 Ti2 Ti1 34.71(13) . . ?
O25 Ti2 Ti3 35.34(13) . . ?
O25 Ti2 O3 84.72(19) . . ?
O1 Ti2 Ti1 40.35(14) . . ?
O1 Ti2 Ti3 110.20(15) . . ?
O1 Ti2 O25 74.90(19) . . ?
O1 Ti2 O3 86.9(2) . . ?
O20 Ti2 Ti1 109.70(15) . . ?
O20 Ti2 Ti3 39.88(14) . . ?
O20 Ti2 O25 75.00(19) . . ?
O20 Ti2 O1 149.8(2) . . ?
O20 Ti2 O3 87.7(2) . . ?
O21 Ti2 Ti1 102.41(17) . . ?
O21 Ti2 Ti3 101.15(18) . . ?
O21 Ti2 O25 107.0(2) . . ?
O21 Ti2 O1 96.2(2) . . ?
O21 Ti2 O20 95.0(2) . . ?
O21 Ti2 O3 168.3(2) . . ?
O21 Ti2 O4 93.8(2) . . ?
O3 Ti2 Ti1 87.29(14) . . ?
O3 Ti2 Ti3 88.25(14) . . ?
O4 Ti2 Ti1 141.84(18) . . ?
O4 Ti2 Ti3 140.37(17) . . ?
O4 Ti2 O25 159.2(2) . . ?
O4 Ti2 O1 104.3(2) . . ?
O4 Ti2 O20 102.9(2) . . ?
O4 Ti2 O3 74.5(2) . . ?
Ti7 Ti4 Ti5 71.74(5) . . ?
O15 Ti4 Ti5 111.33(16) . . ?
O15 Ti4 Ti7 39.65(15) . . ?
O15 Ti4 O6 150.3(2) . . ?
O15 Ti4 O11 87.6(2) . . ?
O21 Ti4 Ti5 101.43(18) . . ?
O21 Ti4 Ti7 102.59(18) . . ?
O21 Ti4 O15 96.6(2) . . ?
O21 Ti4 O6 94.3(2) . . ?
O21 Ti4 O24 105.8(2) . . ?
O21 Ti4 O11 173.8(3) . . ?
O21 Ti4 O12 100.2(3) . . ?
O6 Ti4 Ti5 39.19(15) . . ?
O6 Ti4 Ti7 110.90(15) . . ?
O6 Ti4 O11 84.2(2) . . ?
O24 Ti4 Ti5 35.53(15) . . ?
O24 Ti4 Ti7 36.23(15) . . ?
O24 Ti4 O15 75.8(2) . . ?
O24 Ti4 O6 74.7(2) . . ?
O24 Ti4 O11 79.7(2) . . ?
O11 Ti4 Ti5 81.22(18) . . ?
O11 Ti4 Ti7 83.58(19) . . ?
O12 Ti4 Ti5 137.1(2) . . ?
O12 Ti4 Ti7 137.3(2) . . ?
O12 Ti4 O15 102.4(3) . . ?
O12 Ti4 O6 102.8(2) . . ?
O12 Ti4 O24 153.9(3) . . ?
O12 Ti4 O11 74.3(3) . . ?
Ti1 O25 Ti3 140.8(2) . . ?
Ti1 O25 Ti2 109.7(2) . . ?
Ti3 O25 Ti2 108.8(2) . . ?
Ti3 O22 Ti8 100.9(2) . . ?
Ti3 O22 Ti7 150.5(3) . . ?
Ti8 O22 Ti7 107.0(2) . . ?
Ti1 O26 Ti6 100.5(2) . . ?
Ti1 O26 Ti5 150.2(3) . . ?
Ti5 O26 Ti6 107.5(2) . . ?
Ti1 O27 Ti3 102.9(2) . 2_666 ?
Ti6 O27 Ti1 101.7(2) . . ?
Ti6 O27 Ti3 155.4(3) . 2_666 ?
C29 O19 Ti3 120.7(4) . . ?
Ti2 O1 Ti1 102.6(2) . . ?
C1 O1 Ti1 113.0(3) . . ?
C1 O1 Ti2 143.6(4) . . ?
Ti2 O20 Ti3 103.3(2) . . ?
C30 O20 Ti3 113.6(4) . . ?
C30 O20 Ti2 142.0(4) . . ?
Ti1 O23 Ti3 102.8(2) 2_666 . ?
Ti8 O23 Ti1 155.8(3) . 2_666 ?
Ti8 O23 Ti3 101.4(2) . . ?
C48 O18 Ti8 123.6(4) . . ?
Ti6 O28 Ti8 140.8(3) . . ?
Ti7 O14 Ti8 102.4(2) . . ?
C51 O14 Ti8 142.8(4) . . ?
C51 O14 Ti7 114.8(4) . . ?
Ti4 O15 Ti7 101.8(2) . . ?
C41 O15 Ti7 112.6(4) . . ?
C41 O15 Ti4 141.2(4) . . ?
Ti4 O21 Ti2 155.7(3) . . ?
C2 O2 Ti1 121.7(4) . . ?
C23 O8 Ti6 124.7(4) . . ?
Ti5 O10 Ti6 102.5(2) . . ?
C57 O10 Ti6 142.6(4) . . ?
C57 O10 Ti5 114.7(4) . . ?
C9 O3 Ti2 113.9(4) . . ?
Ti4 O6 Ti5 101.9(2) . . ?
C15 O6 Ti5 115.3(4) . . ?
C15 O6 Ti4 141.1(4) . . ?
C58 O9 Ti5 119.0(4) . . ?
C22 O7 Ti6 110.4(4) . . ?
Ti5 O24 Ti7 144.6(3) . . ?
Ti5 O24 Ti4 108.2(2) . . ?
Ti7 O24 Ti4 107.1(2) . . ?
C8 O4 Ti2 124.8(4) . . ?
C40 O16 Ti7 118.1(4) . . ?
C43 O17 Ti8 111.0(4) . . ?
C16 O5 Ti5 116.9(4) . . ?
C50 O13 Ti7 120.0(4) . . ?
C64 O11 Ti4 110.0(6) . . ?
C65 O12 Ti4 127.6(6) . . ?
O17 C43 C48 112.6(4) . . ?
O17 C43 C44 127.4(4) . . ?
C48 C43 C44 120.0 . . ?
O18 C48 C43 117.2(4) . . ?
O18 C48 C47 122.8(4) . . ?
C47 C48 C43 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C49 118.3(5) . . ?
C46 C47 C49 121.7(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
O1 C1 C2 113.1(4) . . ?
O1 C1 C6 126.9(4) . . ?
C2 C1 C6 120.0 . . ?
O2 C2 C1 114.3(4) . . ?
O2 C2 C3 125.6(4) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C7 118.1(5) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C7 121.8(5) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
O9 C58 C57 114.0(4) . . ?
O9 C58 C62 126.0(4) . . ?
C57 C58 C62 120.0 . . ?
O10 C57 C58 113.3(4) . . ?
O10 C57 C59 126.7(4) . . ?
C59 C57 C58 120.0 . . ?
C57 C59 H59 120.0 . . ?
C57 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C58 C62 C63 117.8(5) . . ?
C61 C62 C58 120.0 . . ?
C61 C62 C63 122.2(5) . . ?
O8 C23 C22 115.6(4) . . ?
O8 C23 C24 124.4(4) . . ?
C22 C23 C24 120.0 . . ?
O7 C22 C23 113.5(4) . . ?
O7 C22 C27 126.5(4) . . ?
C27 C22 C23 120.0 . . ?
C22 C27 H27 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 C28 119.1(5) . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C28 120.9(5) . . ?
O20 C30 C29 112.7(4) . . ?
O20 C30 C31 127.1(4) . . ?
C29 C30 C31 120.0 . . ?
O19 C29 C30 114.2(4) . . ?
O19 C29 C34 125.7(4) . . ?
C34 C29 C30 120.0 . . ?
C29 C34 C35 118.6(5) . . ?
C33 C34 C29 120.0 . . ?
C33 C34 C35 121.3(5) . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
O14 C51 C50 113.5(4) . . ?
O14 C51 C52 126.4(4) . . ?
C50 C51 C52 120.0 . . ?
O13 C50 C51 113.9(4) . . ?
O13 C50 C55 126.0(4) . . ?
C51 C50 C55 120.0 . . ?
C50 C55 C56 118.8(5) . . ?
C54 C55 C50 120.0 . . ?
C54 C55 C56 121.1(5) . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
O15 C41 C40 114.2(4) . . ?
O15 C41 C36 125.8(4) . . ?
C40 C41 C36 120.0 . . ?
O16 C40 C41 115.2(4) . . ?
O16 C40 C39 124.8(4) . . ?
C41 C40 C39 120.0 . . ?
C40 C39 C42 118.8(5) . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C42 121.1(5) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C41 C36 H36 120.0 . . ?
C37 C36 C41 120.0 . . ?
C37 C36 H36 120.0 . . ?
O3 C9 C10 127.3(4) . . ?
O3 C9 C8 112.7(4) . . ?
C10 C9 C8 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 122.2(6) . . ?
C8 C13 C12 120.0 . . ?
C8 C13 C14 117.8(6) . . ?
O4 C8 C9 114.0(4) . . ?
O4 C8 C13 125.9(4) . . ?
C13 C8 C9 120.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O6 C15 C17 126.6(4) . . ?
O6 C15 C16 113.3(4) . . ?
C17 C15 C16 120.0 . . ?
C15 C17 H17 120.0 . . ?
C15 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 121.6(6) . . ?
C16 C20 C19 120.0 . . ?
C16 C20 C21 118.4(6) . . ?
O5 C16 C15 115.6(4) . . ?
O5 C16 C20 124.4(4) . . ?
C20 C16 C15 120.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C64 C69 C68 120.0 . . ?
C64 C69 C70 118.3(7) . . ?
C68 C69 C70 121.7(7) . . ?
C69 C64 O11 126.9(6) . . ?
C69 C64 C65 120.0 . . ?
C65 C64 O11 113.0(6) . . ?
O12 C65 C64 115.0(6) . . ?
O12 C65 C66 125.0(6) . . ?
C66 C65 C64 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C76 H76 120.0 . . ?
C71 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C71 H71 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C77 120.6(11) . . ?
C74 C75 C77 119.1(11) . . ?
C74 C75 C76 120.0 . . ?

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
Ti1 Ti3 O19 C29 127.1(4) 2_666 . . . ?
Ti1 Ti6 O27 Ti3 -178.8(8) . . . 2_666 ?
Ti1 Ti6 O28 Ti8 36.1(4) . . . . ?
Ti1 Ti6 O8 C23 -67.3(5) . . . . ?
Ti1 Ti2 O21 Ti4 34.5(8) . . . . ?
Ti1 Ti2 O4 C8 -66.7(6) . . . . ?
Ti1 O1 C1 C2 4.1(5) . . . . ?
Ti1 O1 C1 C6 -173.7(3) . . . . ?
Ti1 O2 C2 C1 -11.8(6) . . . . ?
Ti1 O2 C2 C3 170.1(3) . . . . ?
Ti3 Ti1 O2 C2 -130.5(4) 2_666 . . . ?
Ti3 Ti8 O23 Ti1 179.5(8) . . . 2_666 ?
Ti3 Ti8 O18 C48 64.4(6) . . . . ?
Ti3 Ti8 O28 Ti6 -36.1(4) . . . . ?
Ti3 Ti2 O21 Ti4 -37.1(8) . . . . ?
Ti3 Ti2 O4 C8 64.9(6) . . . . ?
Ti3 O19 C29 C30 14.9(6) . . . . ?
Ti3 O19 C29 C34 -167.2(3) . . . . ?
Ti3 O20 C30 C29 -4.4(5) . . . . ?
Ti3 O20 C30 C31 171.7(3) . . . . ?
Ti6 Ti1 O2 C2 151.7(4) . . . . ?
Ti6 Ti5 O9 C58 -4.2(5) . . . . ?
Ti6 O8 C23 C22 6.5(6) . . . . ?
Ti6 O8 C23 C24 -170.3(3) . . . . ?
Ti6 O10 C57 C58 -178.6(5) . . . . ?
Ti6 O10 C57 C59 2.1(9) . . . . ?
Ti6 O7 C22 C23 -11.0(5) . . . . ?
Ti6 O7 C22 C27 170.9(3) . . . . ?
Ti8 Ti3 O19 C29 -154.9(4) . . . . ?
Ti8 Ti7 O13 C50 -3.5(6) . . . . ?
Ti8 O18 C48 C43 -5.2(6) . . . . ?
Ti8 O18 C48 C47 173.6(3) . . . . ?
Ti8 O14 C51 C50 179.5(5) . . . . ?
Ti8 O14 C51 C52 -3.2(9) . . . . ?
Ti8 O17 C43 C48 7.9(5) . . . . ?
Ti8 O17 C43 C44 -174.1(3) . . . . ?
Ti5 Ti6 O27 Ti1 1.4(2) . . . . ?
Ti5 Ti6 O27 Ti3 -177.4(5) . . . 2_666 ?
Ti5 Ti6 O28 Ti8 -42.7(4) . . . . ?
Ti5 Ti6 O8 C23 46.3(6) . . . . ?
Ti5 Ti4 O21 Ti2 -36.0(8) . . . . ?
Ti5 Ti4 O12 C65 59.3(8) . . . . ?
Ti5 O10 C57 C58 -4.8(5) . . . . ?
Ti5 O10 C57 C59 175.9(3) . . . . ?
Ti5 O6 C15 C17 -178.9(3) . . . . ?
Ti5 O6 C15 C16 4.0(5) . . . . ?
Ti5 O9 C58 C57 2.1(6) . . . . ?
Ti5 O9 C58 C62 -176.5(3) . . . . ?
Ti5 O5 C16 C15 -1.4(5) . . . . ?
Ti5 O5 C16 C20 179.6(3) . . . . ?
Ti7 Ti8 O23 Ti1 177.8(5) . . . 2_666 ?
Ti7 Ti8 O23 Ti3 -1.7(2) . . . . ?
Ti7 Ti8 O18 C48 -49.6(5) . . . . ?
Ti7 Ti8 O28 Ti6 43.6(4) . . . . ?
Ti7 Ti4 O21 Ti2 37.6(8) . . . . ?
Ti7 Ti4 O12 C65 -59.8(7) . . . . ?
Ti7 O14 C51 C50 -0.9(5) . . . . ?
Ti7 O14 C51 C52 176.4(3) . . . . ?
Ti7 O15 C41 C40 -4.4(5) . . . . ?
Ti7 O15 C41 C36 174.3(3) . . . . ?
Ti7 O16 C40 C41 6.3(6) . . . . ?
Ti7 O16 C40 C39 -173.3(3) . . . . ?
Ti7 O13 C50 C51 2.7(6) . . . . ?
Ti7 O13 C50 C55 -175.7(3) . . . . ?
Ti2 Ti1 O2 C2 10.5(5) . . . . ?
Ti2 Ti3 O19 C29 -12.8(5) . . . . ?
Ti2 O1 C1 C2 171.0(5) . . . . ?
Ti2 O1 C1 C6 -6.7(9) . . . . ?
Ti2 O20 C30 C29 -169.0(5) . . . . ?
Ti2 O20 C30 C31 7.1(9) . . . . ?
Ti2 O3 C9 C10 177.0(3) . . . . ?
Ti2 O3 C9 C8 -2.5(5) . . . . ?
Ti2 O4 C8 C9 1.8(6) . . . . ?
Ti2 O4 C8 C13 -176.9(3) . . . . ?
Ti4 Ti5 O9 C58 -146.6(4) . . . . ?
Ti4 Ti7 O13 C50 138.1(5) . . . . ?
Ti4 O15 C41 C40 -155.0(5) . . . . ?
Ti4 O15 C41 C36 23.7(9) . . . . ?
Ti4 O6 C15 C17 -17.6(9) . . . . ?
Ti4 O6 C15 C16 165.4(5) . . . . ?
Ti4 O11 C64 C69 -178.2(4) . . . . ?
Ti4 O11 C64 C65 -2.1(6) . . . . ?
Ti4 O12 C65 C64 -3.5(8) . . . . ?
Ti4 O12 C65 C66 176.3(4) . . . . ?
O25 Ti1 O2 C2 2.3(7) . . . . ?
O25 Ti3 O19 C29 -3.0(7) . . . . ?
O25 Ti2 O21 Ti4 -1.1(9) . . . . ?
O25 Ti2 O4 C8 -0.1(10) . . . . ?
O22 Ti3 O19 C29 -114.3(4) . . . . ?
O22 Ti8 O23 Ti1 -177.7(6) . . . 2_666 ?
O22 Ti8 O23 Ti3 2.82(19) . . . . ?
O22 Ti8 O18 C48 -3.0(8) . . . . ?
O22 Ti8 O28 Ti6 5.3(5) . . . . ?
O22 Ti7 O13 C50 3.1(9) . . . . ?
O26 Ti1 O2 C2 111.0(5) . . . . ?
O26 Ti6 O27 Ti1 -3.05(19) . . . . ?
O26 Ti6 O27 Ti3 178.1(6) . . . 2_666 ?
O26 Ti6 O28 Ti8 -5.2(5) . . . . ?
O26 Ti6 O8 C23 -0.3(8) . . . . ?
O26 Ti5 O9 C58 -11.0(8) . . . . ?
O27 Ti1 O2 C2 -169.3(4) . . . . ?
O27 Ti3 O19 C29 89.1(5) 2_666 . . . ?
O27 Ti6 O28 Ti8 75.6(4) . . . . ?
O27 Ti6 O8 C23 -95.6(5) . . . . ?
O19 C29 C34 C33 -177.8(6) . . . . ?
O19 C29 C34 C35 5.1(7) . . . . ?
O1 Ti1 O2 C2 10.6(4) . . . . ?
O1 Ti2 O21 Ti4 75.0(8) . . . . ?
O1 Ti2 O4 C8 -85.0(5) . . . . ?
O1 C1 C2 O2 3.8(5) . . . . ?
O1 C1 C2 C3 -177.9(5) . . . . ?
O1 C1 C6 C5 177.6(5) . . . . ?
O20 Ti3 O19 C29 -13.1(4) . . . . ?
O20 Ti2 O21 Ti4 -77.0(8) . . . . ?
O20 Ti2 O4 C8 81.5(5) . . . . ?
O20 C30 C29 O19 -5.5(5) . . . . ?
O20 C30 C29 C34 176.4(5) . . . . ?
O20 C30 C31 C32 -175.8(6) . . . . ?
O23 Ti1 O2 C2 -92.0(5) 2_666 . . . ?
O23 Ti3 O19 C29 165.8(4) . . . . ?
O23 Ti8 O18 C48 92.9(5) . . . . ?
O23 Ti8 O28 Ti6 -75.8(4) . . . . ?
O18 Ti8 O23 Ti1 29.4(7) . . . 2_666 ?
O18 Ti8 O23 Ti3 -150.1(2) . . . . ?
O18 Ti8 O28 Ti6 178.4(4) . . . . ?
O18 C48 C47 C46 -178.8(6) . . . . ?
O18 C48 C47 C49 -0.7(8) . . . . ?
O28 Ti6 O27 Ti1 -109.3(2) . . . . ?
O28 Ti6 O27 Ti3 71.9(6) . . . 2_666 ?
O28 Ti6 O8 C23 165.2(5) . . . . ?
O28 Ti8 O23 Ti1 -70.0(6) . . . 2_666 ?
O28 Ti8 O23 Ti3 110.5(2) . . . . ?
O28 Ti8 O18 C48 -168.4(5) . . . . ?
O14 Ti8 O23 Ti1 176.5(5) . . . 2_666 ?
O14 Ti8 O23 Ti3 -3.0(6) . . . . ?
O14 Ti8 O18 C48 -73.5(5) . . . . ?
O14 Ti8 O28 Ti6 80.9(4) . . . . ?
O14 Ti7 O13 C50 -2.4(5) . . . . ?
O14 C51 C50 O13 -1.0(6) . . . . ?
O14 C51 C50 C55 177.5(5) . . . . ?
O14 C51 C52 C53 -177.1(6) . . . . ?
O15 Ti7 O13 C50 177.6(5) . . . . ?
O15 Ti4 O21 Ti2 77.4(8) . . . . ?
O15 Ti4 O12 C65 -82.2(6) . . . . ?
O15 C41 C40 O16 -0.8(5) . . . . ?
O15 C41 C40 C39 178.8(5) . . . . ?
O15 C41 C36 C37 -178.6(6) . . . . ?
O21 Ti2 O4 C8 177.6(5) . . . . ?
O21 Ti4 O12 C65 178.6(6) . . . . ?
O2 C2 C3 C4 178.0(6) . . . . ?
O2 C2 C3 C7 -5.6(7) . . . . ?
O8 Ti6 O27 Ti1 149.9(2) . . . . ?
O8 Ti6 O27 Ti3 -28.9(7) . . . 2_666 ?
O8 Ti6 O28 Ti8 -178.5(4) . . . . ?
O8 C23 C22 O7 4.7(5) . . . . ?
O8 C23 C22 C27 -177.0(5) . . . . ?
O8 C23 C24 C25 176.7(6) . . . . ?
O8 C23 C24 C28 -2.2(7) . . . . ?
O10 Ti6 O27 Ti1 6.1(6) . . . . ?
O10 Ti6 O27 Ti3 -172.8(4) . . . 2_666 ?
O10 Ti6 O28 Ti8 -80.6(4) . . . . ?
O10 Ti6 O8 C23 69.0(5) . . . . ?
O10 Ti5 O9 C58 -3.6(4) . . . . ?
O10 C57 C59 C60 179.3(6) . . . . ?
O3 Ti2 O21 Ti4 179.9(8) . . . . ?
O3 Ti2 O4 C8 -2.4(5) . . . . ?
O3 C9 C10 C11 -179.5(6) . . . . ?
O3 C9 C8 O4 0.8(5) . . . . ?
O3 C9 C8 C13 179.5(5) . . . . ?
O6 Ti5 O9 C58 173.7(4) . . . . ?
O6 Ti4 O21 Ti2 -74.9(8) . . . . ?
O6 Ti4 O12 C65 81.9(6) . . . . ?
O6 C15 C17 C18 -176.9(6) . . . . ?
O6 C15 C16 O5 -1.8(5) . . . . ?
O6 C15 C16 C20 177.3(5) . . . . ?
O9 C58 C57 O10 1.9(5) . . . . ?
O9 C58 C57 C59 -178.7(5) . . . . ?
O9 C58 C62 C61 178.6(6) . . . . ?
O9 C58 C62 C63 -1.9(7) . . . . ?
O7 Ti6 O27 Ti1 76.0(2) . . . . ?
O7 Ti6 O27 Ti3 -102.8(6) . . . 2_666 ?
O7 Ti6 O8 C23 -9.5(5) . . . . ?
O7 C22 C27 C26 178.1(6) . . . . ?
O24 Ti5 O9 C58 -110.8(5) . . . . ?
O24 Ti7 O13 C50 101.8(5) . . . . ?
O24 Ti4 O21 Ti2 0.4(9) . . . . ?
O24 Ti4 O12 C65 0.7(10) . . . . ?
O4 Ti2 O21 Ti4 179.8(8) . . . . ?
O16 Ti7 O13 C50 -101.2(5) . . . . ?
O16 C40 C39 C38 179.6(6) . . . . ?
O16 C40 C39 C42 1.0(7) . . . . ?
O17 Ti8 O23 Ti1 103.7(6) . . . 2_666 ?
O17 Ti8 O23 Ti3 -75.8(2) . . . . ?
O17 Ti8 O18 C48 7.2(5) . . . . ?
O17 C43 C48 O18 -3.1(6) . . . . ?
O17 C43 C48 C47 178.1(6) . . . . ?
O17 C43 C44 C45 -177.8(6) . . . . ?
O5 Ti5 O9 C58 93.7(5) . . . . ?
O13 C50 C55 C54 178.3(6) . . . . ?
O13 C50 C55 C56 -3.9(7) . . . . ?
O11 Ti4 O12 C65 1.7(6) . . . . ?
O11 C64 C65 O12 3.4(6) . . . . ?
O11 C64 C65 C66 -176.4(6) . . . . ?
O12 Ti4 O21 Ti2 -178.7(8) . . . . ?
O12 C65 C66 C67 -179.8(7) . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C43 C48 C47 C49 178.1(7) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C44 C43 C48 O18 178.8(5) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C7 176.3(7) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 O2 -178.3(5) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C58 C57 C59 C60 0.0 . . . . ?
C57 C58 C62 C61 0.0 . . . . ?
C57 C58 C62 C63 179.5(6) . . . . ?
C57 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C58 0.0 . . . . ?
C60 C61 C62 C63 -179.5(7) . . . . ?
C62 C58 C57 O10 -179.4(5) . . . . ?
C62 C58 C57 C59 0.0 . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C22 C23 C24 C28 -178.9(7) . . . . ?
C22 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C25 C24 C28 178.9(7) . . . . ?
C24 C23 C22 O7 -178.3(5) . . . . ?
C24 C23 C22 C27 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C29 C34 C35 -177.1(6) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C31 C30 C29 O19 178.1(5) . . . . ?
C31 C30 C29 C34 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
C51 C50 C55 C56 177.9(6) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C50 C55 C54 C53 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C52 C51 C50 O13 -178.5(5) . . . . ?
C52 C51 C50 C55 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C41 C40 C39 C42 -178.6(6) . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C36 C41 C40 O16 -179.6(5) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C9 C8 O4 -178.8(5) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C13 C14 179.3(7) . . . . ?
C12 C13 C8 O4 178.6(6) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C35 C34 C33 C32 177.0(6) . . . . ?
C7 C3 C4 C5 -176.2(7) . . . . ?
C15 C17 C18 C19 0.0 . . . . ?
C17 C15 C16 O5 -179.1(5) . . . . ?
C17 C15 C16 C20 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C16 0.0 . . . . ?
C18 C19 C20 C21 -177.9(7) . . . . ?
C19 C20 C16 O5 179.0(6) . . . . ?
C19 C20 C16 C15 0.0 . . . . ?
C16 C15 C17 C18 0.0 . . . . ?
C42 C39 C38 C37 178.5(7) . . . . ?
C56 C55 C54 C53 -177.8(7) . . . . ?
C49 C47 C46 C45 -178.0(7) . . . . ?
C21 C20 C16 O5 -3.0(7) . . . . ?
C21 C20 C16 C15 178.0(7) . . . . ?
C14 C13 C8 O4 -0.7(8) . . . . ?
C14 C13 C8 C9 -179.3(7) . . . . ?
C69 C64 C65 O12 179.8(6) . . . . ?
C69 C64 C65 C66 0.0 . . . . ?
C64 C69 C68 C67 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C68 C69 C64 O11 175.9(7) . . . . ?
C68 C69 C64 C65 0.0 . . . . ?
C70 C69 C64 O11 -3.2(8) . . . . ?
C70 C69 C64 C65 -179.1(8) . . . . ?
C70 C69 C68 C67 179.0(8) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C71 C76 C75 C77 173.2(13) . . . . ?
C71 C76 C75 C74 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C77 -173.3(13) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C75 C76 C71 C72 0.0 . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 65.7 0.9 ?
2 0.346 0.902 0.539 13.2 0.9 ?
3 0.654 0.098 0.461 13.2 1.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b171114f_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2294731'
loop_
_audit_author_name
_audit_author_address
'Jinle Hou'
;Liaocheng University
China
;
_audit_update_record             
;
2023-09-13 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H79 O29 Ti8'
_chemical_formula_sum            'C72 H79 O29 Ti8'
_chemical_formula_weight         1791.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7327(7)
_cell_length_b                   14.2235(7)
_cell_length_c                   23.4194(12)
_cell_angle_alpha                87.685(2)
_cell_angle_beta                 89.986(2)
_cell_angle_gamma                66.441(2)
_cell_volume                     4189.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9349
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            180993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12739
_reflns_number_total             14774
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         14774
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0492P)²+8.6262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C63A-C62A
 2.55 with sigma of 0.01
 C60-C58 = C59-C58 = C63-C61 = C62-C61 = C66-C64 = C65-C64 = C57-C55 = C56-C55
 = C68-C67 = C69-C67 = C72-C70 = C71-C70
 1.55 with sigma of 0.01
 C62A-C61 = C63A-C61
 1.55 with sigma of 0.01
3. Rigid bond restraints
 C61, O25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O27 \\sim C55 \\sim C56 \\sim C57: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
O24 \\sim C58 \\sim C59 \\sim C60: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
O26 \\sim C64 \\sim C65 \\sim C66: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
C61 \\sim C62 \\sim C63 \\sim C62A \\sim C63A \\sim C76 \\sim O25: within 2A
with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C76)=Sof(H76)=1-FVAR(1)
 Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C55(H55), C58(H58), C61(H61), C67(H67), C70(H70), C76(H76)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C27(H27), C28(H28A), C29(H29), C30(H30), C33(H33), C34(H34), C35(H35),
 C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48), C51(H51), C52(H52), C53(H53), C54(H54)
6.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,
 H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C),
 C72(H72A,H72B,H72C), C62A(H62D,H62E,H62F), C63A(H63D,H63E,H63F)
6.d Idealised tetrahedral OH refined as rotating group:
 O24(H24), O28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.91400(4) 0.19844(4) 0.74830(2) 0.02218(12) Uani 1 1 d . . . . .
Ti2 Ti 0.65713(4) 0.26129(4) 0.72980(2) 0.01673(11) Uani 1 1 d . . . . .
Ti3 Ti 0.75108(4) 0.33946(4) 0.61914(2) 0.02202(12) Uani 1 1 d . . . . .
Ti4 Ti 0.83900(4) 0.09106(4) 0.65994(2) 0.02181(12) Uani 1 1 d . . . . .
Ti5 Ti 0.67643(4) 0.00338(4) 0.71542(2) 0.02127(12) Uani 1 1 d . . . . .
Ti6 Ti 0.46272(4) 0.22643(4) 0.78657(2) 0.02246(12) Uani 1 1 d . . . . .
Ti7 Ti 0.73544(4) 0.13005(4) 0.84471(2) 0.01882(11) Uani 1 1 d . . . . .
Ti8 Ti 0.75884(4) 0.34789(4) 0.83742(2) 0.02402(12) Uani 1 1 d . . . . .
O1 O 0.85486(16) 0.34966(15) 0.77594(9) 0.0269(5) Uani 1 1 d . . . . .
O2 O 1.00131(16) 0.25682(16) 0.70748(9) 0.0295(5) Uani 1 1 d . . . . .
O3 O 0.67964(18) 0.48677(16) 0.84695(9) 0.0319(5) Uani 1 1 d . . . . .
O4 O 0.63342(15) 0.38687(14) 0.77145(8) 0.0221(4) Uani 1 1 d . . . . .
O5 O 0.69138(16) 0.27098(15) 0.88289(8) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.65443(16) 0.11539(15) 0.90941(8) 0.0253(4) Uani 1 1 d . . . . .
O7 O 0.73785(15) 0.00644(14) 0.80880(8) 0.0222(4) Uani 1 1 d . . . . .
O8 O 0.69952(16) -0.12469(15) 0.74869(9) 0.0265(4) Uani 1 1 d . . . . .
O9 O 0.52783(15) 0.07802(15) 0.74255(9) 0.0255(4) Uani 1 1 d . . . . .
O10 O 0.34126(16) 0.21173(16) 0.76083(9) 0.0293(5) Uani 1 1 d . . . . .
O11 O 0.83062(16) -0.04271(15) 0.68753(9) 0.0258(4) Uani 1 1 d . . . . .
O12 O 0.92616(19) -0.00181(16) 0.60710(9) 0.0352(5) Uani 1 1 d . . . . .
O13 O 0.78512(17) 0.18639(15) 0.59205(8) 0.0278(5) Uani 1 1 d . . . . .
O14 O 0.71554(18) 0.36128(16) 0.54140(9) 0.0301(5) Uani 1 1 d . . . . .
O15 O 0.61431(15) 0.33885(14) 0.65076(8) 0.0222(4) Uani 1 1 d . . . . .
O16 O 0.50053(15) 0.28993(15) 0.71618(8) 0.0233(4) Uani 1 1 d . . . . .
O17 O 0.86753(16) 0.07161(16) 0.87638(9) 0.0272(5) Uani 1 1 d . . . . .
O18 O 0.99786(16) 0.13936(18) 0.81043(10) 0.0341(5) Uani 1 1 d . . . . .
O19 O 0.61118(14) 0.19965(14) 0.79526(8) 0.0187(4) Uani 1 1 d . . . . .
O20 O 0.78231(14) 0.21571(14) 0.79168(8) 0.0194(4) Uani 1 1 d . . . . .
O21 O 0.79247(14) 0.25252(14) 0.68872(8) 0.0195(4) Uani 1 1 d . . . . .
O22 O 0.70404(15) 0.12722(14) 0.69910(8) 0.0203(4) Uani 1 1 d . . . . .
O23 O 0.94446(16) 0.08238(15) 0.70848(9) 0.0282(5) Uani 1 1 d . . . . .
O24 O 0.91155(18) 0.2993(2) 0.60697(10) 0.0384(5) Uani 1 1 d . U . . .
H24 H 0.950121 0.284366 0.635548 0.058 Uiso 1 1 calc R U . . .
O25 O 0.72572(19) 0.46481(17) 0.63646(11) 0.0382(5) Uani 1 1 d . U . . .
O26 O 0.8512(2) 0.3346(2) 0.89166(11) 0.0466(6) Uani 1 1 d . U . . .
O27 O 0.6352(2) -0.01559(18) 0.64794(9) 0.0383(5) Uani 1 1 d . U . . .
O28 O 0.47687(18) 0.13171(18) 0.85841(10) 0.0342(5) Uani 1 1 d . . . . .
H28 H 0.527924 0.118313 0.880136 0.051 Uiso 1 1 calc R U . . .
O29 O 0.39663(17) 0.34110(17) 0.82015(10) 0.0356(5) Uani 1 1 d . . . . .
C1 C 0.9229(2) 0.3970(2) 0.76524(14) 0.0306(7) Uani 1 1 d . . . . .
C2 C 1.0022(2) 0.3454(2) 0.72722(15) 0.0313(7) Uani 1 1 d . . . . .
C3 C 1.0770(3) 0.3842(3) 0.71177(17) 0.0424(9) Uani 1 1 d . . . . .
H3 H 1.130689 0.350055 0.686585 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0698(3) 0.4753(3) 0.73472(19) 0.0504(10) Uani 1 1 d . . . . .
H4 H 1.119328 0.502237 0.724758 0.060 Uiso 1 1 calc R U . . .
C5 C 0.9900(3) 0.5265(3) 0.77220(19) 0.0513(10) Uani 1 1 d . . . . .
H5 H 0.986141 0.587606 0.786960 0.062 Uiso 1 1 calc R U . . .
C6 C 0.9153(3) 0.4873(3) 0.78797(17) 0.0408(8) Uani 1 1 d . . . . .
H6 H 0.861663 0.521244 0.813252 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5940(3) 0.5415(2) 0.81339(13) 0.0292(7) Uani 1 1 d . . . . .
C8 C 0.5654(2) 0.4878(2) 0.77230(13) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.4765(3) 0.5363(2) 0.73813(15) 0.0365(8) Uani 1 1 d . . . . .
H9 H 0.457153 0.500160 0.711315 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4158(3) 0.6405(3) 0.74427(18) 0.0521(10) Uani 1 1 d . . . . .
H10 H 0.354747 0.673866 0.721904 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4459(4) 0.6945(3) 0.78351(18) 0.0548(11) Uani 1 1 d . . . . .
H11 H 0.405869 0.764418 0.786583 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5346(3) 0.6457(3) 0.81802(16) 0.0425(9) Uani 1 1 d . . . . .
H12 H 0.554416 0.682443 0.844255 0.051 Uiso 1 1 calc R U . . .
C13 C 0.6447(2) 0.2757(2) 0.93466(12) 0.0273(6) Uani 1 1 d . . . . .
C14 C 0.6241(2) 0.1898(2) 0.94850(12) 0.0274(6) Uani 1 1 d . . . . .
C15 C 0.5745(3) 0.1838(3) 0.99886(14) 0.0430(9) Uani 1 1 d . . . . .
H15 H 0.560866 0.126303 1.008643 0.052 Uiso 1 1 calc R U . . .
C16 C 0.5455(4) 0.2659(3) 1.03464(16) 0.0574(11) Uani 1 1 d . . . . .
H16 H 0.511076 0.263340 1.068503 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5666(4) 0.3507(3) 1.02108(16) 0.0527(10) Uani 1 1 d . . . . .
H17 H 0.547253 0.404224 1.045973 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6167(3) 0.3568(3) 0.97034(14) 0.0384(8) Uani 1 1 d . . . . .
H18 H 0.630907 0.414080 0.960730 0.046 Uiso 1 1 calc R U . . .
C19 C 0.7586(2) -0.0881(2) 0.83555(13) 0.0260(6) Uani 1 1 d . . . . .
C20 C 0.7944(3) -0.1158(3) 0.89151(15) 0.0379(8) Uani 1 1 d . . . . .
H20 H 0.810498 -0.071026 0.913690 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8058(4) -0.2117(3) 0.91402(17) 0.0537(11) Uani 1 1 d . . . . .
H21 H 0.828437 -0.230380 0.951794 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7842(4) -0.2794(3) 0.88110(18) 0.0589(12) Uani 1 1 d . . . . .
H22 H 0.792685 -0.343438 0.896666 0.071 Uiso 1 1 calc R U . . .
C23 C 0.7498(3) -0.2523(3) 0.82506(16) 0.0434(9) Uani 1 1 d . . . . .
H23 H 0.735591 -0.298042 0.802712 0.052 Uiso 1 1 calc R U . . .
C24 C 0.7369(2) -0.1570(2) 0.80257(13) 0.0276(7) Uani 1 1 d . . . . .
C25 C 0.9498(3) -0.1030(2) 0.61577(14) 0.0344(7) Uani 1 1 d . . . . .
C26 C 0.8952(3) -0.1276(2) 0.65923(13) 0.0290(7) Uani 1 1 d . . . . .
C27 C 0.9068(3) -0.2275(2) 0.67134(16) 0.0395(8) Uani 1 1 d . . . . .
H27 H 0.867940 -0.243169 0.699914 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9792(3) -0.3038(3) 0.63896(17) 0.0510(10) Uani 1 1 d . . . . .
H28A H 0.988497 -0.371749 0.645803 0.061 Uiso 1 1 calc R U . . .
C29 C 1.0369(4) -0.2804(3) 0.59721(17) 0.0569(12) Uani 1 1 d . . . . .
H29 H 1.086283 -0.333019 0.577109 0.068 Uiso 1 1 calc R U . . .
C30 C 1.0231(3) -0.1798(3) 0.58433(16) 0.0504(10) Uani 1 1 d . . . . .
H30 H 1.061682 -0.164234 0.555580 0.060 Uiso 1 1 calc R U . . .
C31 C 0.4465(2) 0.0493(2) 0.72823(14) 0.0290(7) Uani 1 1 d . . . . .
C32 C 0.3452(2) 0.1248(2) 0.73707(14) 0.0299(7) Uani 1 1 d . . . . .
C33 C 0.2548(3) 0.1080(3) 0.72458(17) 0.0422(9) Uani 1 1 d . . . . .
H33 H 0.187592 0.158682 0.730213 0.051 Uiso 1 1 calc R U . . .
C34 C 0.2664(3) 0.0151(3) 0.70370(18) 0.0503(10) Uani 1 1 d . . . . .
H34 H 0.206461 0.003104 0.694726 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3658(3) -0.0601(3) 0.69602(18) 0.0491(10) Uani 1 1 d . . . . .
H35 H 0.372511 -0.122831 0.682352 0.059 Uiso 1 1 calc R U . . .
C36 C 0.4565(3) -0.0436(3) 0.70840(16) 0.0406(8) Uani 1 1 d . . . . .
H36 H 0.523523 -0.095033 0.703299 0.049 Uiso 1 1 calc R U . . .
C37 C 0.9733(3) 0.0351(3) 0.88679(15) 0.0349(7) Uani 1 1 d . . . . .
C38 C 1.0384(3) 0.0689(3) 0.85333(15) 0.0358(8) Uani 1 1 d . . . . .
C39 C 1.1473(3) 0.0282(3) 0.8645(2) 0.0571(11) Uani 1 1 d . . . . .
H39 H 1.190995 0.050082 0.842208 0.069 Uiso 1 1 calc R U . . .
C40 C 1.1905(3) -0.0443(4) 0.9083(3) 0.0804(17) Uani 1 1 d . . . . .
H40 H 1.263449 -0.071703 0.915263 0.096 Uiso 1 1 calc R U . . .
C41 C 1.1266(4) -0.0766(4) 0.9418(2) 0.0829(18) Uani 1 1 d . . . . .
H41 H 1.156229 -0.124766 0.971718 0.100 Uiso 1 1 calc R U . . .
C42 C 1.0182(3) -0.0374(3) 0.93105(19) 0.0566(12) Uani 1 1 d . . . . .
H42 H 0.975246 -0.059741 0.953628 0.068 Uiso 1 1 calc R U . . .
C43 C 0.7657(3) 0.1847(2) 0.53496(13) 0.0313(7) Uani 1 1 d . . . . .
C44 C 0.7244(3) 0.2823(2) 0.50814(14) 0.0330(7) Uani 1 1 d . . . . .
C45 C 0.6952(4) 0.2957(3) 0.45070(15) 0.0502(10) Uani 1 1 d . . . . .
H45 H 0.666736 0.360881 0.432965 0.060 Uiso 1 1 calc R U . . .
C46 C 0.7092(4) 0.2099(3) 0.42047(17) 0.0630(13) Uani 1 1 d . . . . .
H46 H 0.689314 0.217617 0.382042 0.076 Uiso 1 1 calc R U . . .
C47 C 0.7526(4) 0.1124(3) 0.44669(16) 0.0595(12) Uani 1 1 d . . . . .
H47 H 0.762101 0.055491 0.425527 0.071 Uiso 1 1 calc R U . . .
C48 C 0.7819(3) 0.0988(3) 0.50434(15) 0.0446(9) Uani 1 1 d . . . . .
H48 H 0.811759 0.033435 0.521828 0.053 Uiso 1 1 calc R U . . .
C49 C 0.4512(2) 0.3350(2) 0.66577(13) 0.0264(6) Uani 1 1 d . . . . .
C50 C 0.5146(2) 0.3622(2) 0.62903(13) 0.0248(6) Uani 1 1 d . . . . .
C51 C 0.4761(3) 0.4101(3) 0.57596(14) 0.0345(7) Uani 1 1 d . . . . .
H51 H 0.518668 0.428683 0.551019 0.041 Uiso 1 1 calc R U . . .
C52 C 0.3718(3) 0.4290(3) 0.56157(17) 0.0497(10) Uani 1 1 d . . . . .
H52 H 0.344270 0.460497 0.526191 0.060 Uiso 1 1 calc R U . . .
C53 C 0.3082(3) 0.4023(3) 0.59824(19) 0.0569(12) Uani 1 1 d . . . . .
H53 H 0.238532 0.416033 0.587323 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3467(3) 0.3547(3) 0.65195(17) 0.0441(9) Uani 1 1 d . . . . .
H54 H 0.303809 0.337143 0.677218 0.053 Uiso 1 1 calc R U . . .
C55 C 0.6239(4) 0.0036(3) 0.58925(18) 0.0705(9) Uani 1 1 d D U . . .
H55 H 0.679506 0.027620 0.578964 0.085 Uiso 1 1 calc R U . . .
C56 C 0.5225(5) 0.0919(5) 0.5738(3) 0.1067(18) Uani 1 1 d D U . . .
H56A H 0.463797 0.076629 0.586587 0.160 Uiso 1 1 calc R U . . .
H56B H 0.517557 0.104041 0.533079 0.160 Uiso 1 1 calc R U . . .
H56C H 0.520784 0.151996 0.591788 0.160 Uiso 1 1 calc R U . . .
C57 C 0.6513(6) -0.0923(4) 0.5587(2) 0.1040(17) Uani 1 1 d D U . . .
H57A H 0.722155 -0.139147 0.569217 0.156 Uiso 1 1 calc R U . . .
H57B H 0.647113 -0.077087 0.518188 0.156 Uiso 1 1 calc R U . . .
H57C H 0.602299 -0.122832 0.568673 0.156 Uiso 1 1 calc R U . . .
C58 C 0.9758(3) 0.2795(3) 0.55661(17) 0.0496(8) Uani 1 1 d D U . . .
H58 H 0.931927 0.278752 0.523797 0.060 Uiso 1 1 calc R U . . .
C59 C 1.0668(4) 0.1733(4) 0.5648(2) 0.0833(15) Uani 1 1 d D U . . .
H59A H 1.110440 0.158971 0.531550 0.125 Uiso 1 1 calc R U . . .
H59B H 1.037946 0.122268 0.570148 0.125 Uiso 1 1 calc R U . . .
H59C H 1.108845 0.172137 0.597726 0.125 Uiso 1 1 calc R U . . .
C60 C 1.0136(5) 0.3644(4) 0.5462(2) 0.0802(13) Uani 1 1 d D U . . .
H60A H 1.056629 0.366165 0.578145 0.120 Uiso 1 1 calc R U . . .
H60B H 0.953371 0.428928 0.541850 0.120 Uiso 1 1 calc R U . . .
H60C H 1.054795 0.352435 0.512126 0.120 Uiso 1 1 calc R U . . .
C61 C 0.6843(5) 0.5701(4) 0.6516(3) 0.0484(9) Uani 0.664(5) 1 d D U P A 1
H61 H 0.662830 0.575370 0.691694 0.058 Uiso 0.664(5) 1 calc R U P A 1
C62 C 0.5891(5) 0.6317(4) 0.6132(3) 0.0579(13) Uani 0.664(5) 1 d D U P A 1
H62A H 0.610445 0.625671 0.574024 0.087 Uiso 0.664(5) 1 calc R U P A 1
H62B H 0.561866 0.702590 0.622685 0.087 Uiso 0.664(5) 1 calc R U P A 1
H62C H 0.534895 0.605844 0.618647 0.087 Uiso 0.664(5) 1 calc R U P A 1
C63 C 0.7773(5) 0.6023(5) 0.6441(3) 0.0622(12) Uani 0.664(5) 1 d D U P A 1
H63A H 0.829466 0.569591 0.673783 0.093 Uiso 0.664(5) 1 calc R U P A 1
H63B H 0.752152 0.675490 0.646166 0.093 Uiso 0.664(5) 1 calc R U P A 1
H63C H 0.808674 0.582112 0.607535 0.093 Uiso 0.664(5) 1 calc R U P A 1
C64 C 0.9228(4) 0.3252(6) 0.9348(2) 0.0959(11) Uani 1 1 d D U . . .
C65 C 0.8835(6) 0.3567(8) 0.9892(3) 0.139(2) Uani 1 1 d D U . . .
H65A H 0.939282 0.325835 1.017282 0.209 Uiso 1 1 calc R U . . .
H65B H 0.826392 0.335835 0.997473 0.209 Uiso 1 1 calc R U . . .
H65C H 0.857771 0.430119 0.990010 0.209 Uiso 1 1 calc R U . . .
C66 C 1.0291(4) 0.3095(6) 0.9162(3) 0.1134(17) Uani 1 1 d D U . . .
H66A H 1.033666 0.374760 0.910205 0.170 Uiso 1 1 calc R U . . .
H66B H 1.043685 0.273964 0.881174 0.170 Uiso 1 1 calc R U . . .
H66C H 1.080181 0.269327 0.945025 0.170 Uiso 1 1 calc R U . . .
C67 C 0.4158(3) 0.0725(3) 0.87695(14) 0.0368(8) Uani 1 1 d D . . . .
H67 H 0.355045 0.089829 0.850604 0.044 Uiso 1 1 calc R U . . .
C68 C 0.4835(4) -0.0404(3) 0.8738(2) 0.0574(11) Uani 1 1 d D . . . .
H68A H 0.540825 -0.059930 0.901237 0.086 Uiso 1 1 calc R U . . .
H68B H 0.511758 -0.054454 0.836110 0.086 Uiso 1 1 calc R U . . .
H68C H 0.441030 -0.078824 0.882010 0.086 Uiso 1 1 calc R U . . .
C69 C 0.3734(4) 0.1030(4) 0.93626(17) 0.0581(11) Uani 1 1 d D . . . .
H69A H 0.326600 0.070247 0.946711 0.087 Uiso 1 1 calc R U . . .
H69B H 0.335246 0.176200 0.936348 0.087 Uiso 1 1 calc R U . . .
H69C H 0.431641 0.082039 0.963234 0.087 Uiso 1 1 calc R U . . .
C70 C 0.3143(3) 0.4293(3) 0.84225(18) 0.0476(9) Uani 1 1 d D . . . .
H70 H 0.281483 0.479273 0.810554 0.057 Uiso 1 1 calc R U . . .
C71 C 0.2311(3) 0.3974(4) 0.8683(2) 0.0724(14) Uani 1 1 d D . . . .
H71A H 0.259904 0.354630 0.902061 0.109 Uiso 1 1 calc R U . . .
H71B H 0.209888 0.359955 0.841225 0.109 Uiso 1 1 calc R U . . .
H71C H 0.170475 0.457384 0.878137 0.109 Uiso 1 1 calc R U . . .
C72 C 0.3640(4) 0.4758(4) 0.8833(2) 0.0779(16) Uani 1 1 d D . . . .
H72A H 0.311984 0.540545 0.894547 0.117 Uiso 1 1 calc R U . . .
H72B H 0.421879 0.486270 0.865179 0.117 Uiso 1 1 calc R U . . .
H72C H 0.390180 0.430487 0.916412 0.117 Uiso 1 1 calc R U . . .
C62A C 0.7013(11) 0.6227(9) 0.6800(5) 0.0529(15) Uani 0.336(5) 1 d D U P A 2
H62D H 0.745448 0.660328 0.682960 0.079 Uiso 0.336(5) 1 calc R U P A 2
H62E H 0.712270 0.577514 0.713186 0.079 Uiso 0.336(5) 1 calc R U P A 2
H62F H 0.628111 0.669731 0.677421 0.079 Uiso 0.336(5) 1 calc R U P A 2
C63A C 0.7518(12) 0.5980(10) 0.5760(5) 0.0641(19) Uani 0.336(5) 1 d D U P A 2
H63D H 0.687886 0.628066 0.553163 0.096 Uiso 0.336(5) 1 calc R U P A 2
H63E H 0.802374 0.540479 0.557169 0.096 Uiso 0.336(5) 1 calc R U P A 2
H63F H 0.781134 0.648186 0.581080 0.096 Uiso 0.336(5) 1 calc R U P A 2
C76 C 0.7281(12) 0.5643(9) 0.6305(6) 0.0490(10) Uani 0.336(5) 1 d . U P A 2
H76 H 0.803443 0.535800 0.641737 0.059 Uiso 0.336(5) 1 calc R 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 Ti2 3.2983(7) . ?
Ti1 Ti4 3.0314(8) . ?
Ti1 Ti8 3.1860(8) . ?
Ti1 O1 2.103(2) . ?
Ti1 O2 1.942(2) . ?
Ti1 O18 1.811(2) . ?
Ti1 O20 2.0067(19) . ?
Ti1 O21 2.0524(19) . ?
Ti1 O23 1.828(2) . ?
Ti2 Ti3 3.2449(7) . ?
Ti2 Ti4 3.2033(7) . ?
Ti2 Ti6 3.1850(7) . ?
Ti2 Ti7 3.1425(7) . ?
Ti2 O4 1.9808(19) . ?
Ti2 O15 2.0752(19) . ?
Ti2 O16 2.0450(19) . ?
Ti2 O19 1.9622(19) . ?
Ti2 O20 2.1237(19) . ?
Ti2 O21 2.0540(19) . ?
Ti2 O22 1.9227(19) . ?
Ti3 Ti4 3.3423(7) . ?
Ti3 O13 2.158(2) . ?
Ti3 O14 1.866(2) . ?
Ti3 O15 2.022(2) . ?
Ti3 O21 1.9451(19) . ?
Ti3 O24 2.066(2) . ?
Ti3 O25 1.740(2) . ?
Ti4 Ti5 3.2127(7) . ?
Ti4 O11 2.031(2) . ?
Ti4 O12 1.891(2) . ?
Ti4 O13 1.984(2) . ?
Ti4 O21 2.2558(19) . ?
Ti4 O22 1.9536(19) . ?
Ti4 O23 1.803(2) . ?
Ti5 O7 2.352(2) . ?
Ti5 O8 1.857(2) . ?
Ti5 O9 2.004(2) . ?
Ti5 O11 2.065(2) . ?
Ti5 O22 1.9677(19) . ?
Ti5 O27 1.746(2) . ?
Ti6 O9 2.233(2) . ?
Ti6 O10 1.865(2) . ?
Ti6 O16 2.014(2) . ?
Ti6 O19 1.9276(19) . ?
Ti6 O28 2.072(2) . ?
Ti6 O29 1.738(2) . ?
Ti7 Ti8 3.2382(7) . ?
Ti7 O5 2.088(2) . ?
Ti7 O6 1.933(2) . ?
Ti7 O7 1.9678(19) . ?
Ti7 O17 1.810(2) . ?
Ti7 O19 1.9472(19) . ?
Ti7 O20 1.9864(19) . ?
Ti8 O1 1.958(2) . ?
Ti8 O3 1.858(2) . ?
Ti8 O4 2.198(2) . ?
Ti8 O5 1.976(2) . ?
Ti8 O20 2.1128(19) . ?
Ti8 O26 1.746(2) . ?
O1 C1 1.370(4) . ?
O2 C2 1.364(4) . ?
O3 C7 1.351(4) . ?
O4 C8 1.366(3) . ?
O5 C13 1.363(4) . ?
O6 C14 1.363(4) . ?
O7 C19 1.381(3) . ?
O8 C24 1.354(4) . ?
O9 C31 1.379(3) . ?
O10 C32 1.358(4) . ?
O11 C26 1.376(3) . ?
O12 C25 1.349(4) . ?
O13 C43 1.366(4) . ?
O14 C44 1.358(4) . ?
O15 C50 1.366(3) . ?
O16 C49 1.362(3) . ?
O17 C37 1.351(4) . ?
O18 C38 1.340(4) . ?
O24 H24 0.8200 . ?
O24 C58 1.441(4) . ?
O25 C61 1.434(6) . ?
O25 C76 1.430(12) . ?
O26 C64 1.375(5) . ?
O27 C55 1.387(5) . ?
O28 H28 0.8200 . ?
O28 C67 1.462(4) . ?
O29 C70 1.428(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.375(5) . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(4) . ?
C7 C12 1.386(5) . ?
C8 C9 1.375(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 C18 1.378(4) . ?
C14 C15 1.378(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 C24 1.394(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.381(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(4) . ?
C25 C26 1.379(5) . ?
C25 C30 1.391(5) . ?
C26 C27 1.382(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(5) . ?
C28 H28A 0.9300 . ?
C28 C29 1.371(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(5) . ?
C31 C36 1.373(5) . ?
C32 C33 1.387(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.398(5) . ?
C37 C42 1.387(5) . ?
C38 C39 1.391(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.374(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.394(5) . ?
C43 C48 1.382(5) . ?
C44 C45 1.388(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.388(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.375(4) . ?
C49 C54 1.383(4) . ?
C50 C51 1.390(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.386(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.402(5) . ?
C54 H54 0.9300 . ?
C55 H55 0.9800 . ?
C55 C56 1.487(6) . ?
C55 C57 1.477(6) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9800 . ?
C58 C59 1.532(5) . ?
C58 C60 1.505(5) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9800 . ?
C61 C62 1.519(7) . ?
C61 C63 1.527(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.402(7) . ?
C64 C66 1.456(6) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67 0.9800 . ?
C67 C68 1.504(5) . ?
C67 C69 1.518(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9800 . ?
C70 C71 1.508(5) . ?
C70 C72 1.497(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C62A C76 1.414(17) . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C63A C76 1.429(17) . ?
C76 H76 0.9800 . ?

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
Ti4 Ti1 Ti2 60.631(16) . . ?
Ti4 Ti1 Ti8 122.94(2) . . ?
Ti8 Ti1 Ti2 62.880(16) . . ?
O1 Ti1 Ti2 80.29(6) . . ?
O1 Ti1 Ti4 133.62(6) . . ?
O1 Ti1 Ti8 36.74(6) . . ?
O2 Ti1 Ti2 127.09(7) . . ?
O2 Ti1 Ti4 105.86(7) . . ?
O2 Ti1 Ti8 113.67(7) . . ?
O2 Ti1 O1 77.36(8) . . ?
O2 Ti1 O20 150.51(9) . . ?
O2 Ti1 O21 94.17(8) . . ?
O18 Ti1 Ti2 129.30(7) . . ?
O18 Ti1 Ti4 126.85(8) . . ?
O18 Ti1 Ti8 84.58(8) . . ?
O18 Ti1 O1 96.54(10) . . ?
O18 Ti1 O2 100.60(10) . . ?
O18 Ti1 O20 91.75(9) . . ?
O18 Ti1 O21 165.20(9) . . ?
O18 Ti1 O23 97.88(10) . . ?
O20 Ti1 Ti2 38.25(5) . . ?
O20 Ti1 Ti4 87.12(6) . . ?
O20 Ti1 Ti8 40.57(5) . . ?
O20 Ti1 O1 74.68(8) . . ?
O20 Ti1 O21 74.69(7) . . ?
O21 Ti1 Ti2 36.58(5) . . ?
O21 Ti1 Ti4 48.08(5) . . ?
O21 Ti1 Ti8 88.68(5) . . ?
O21 Ti1 O1 85.73(8) . . ?
O23 Ti1 Ti2 90.71(7) . . ?
O23 Ti1 Ti4 33.15(6) . . ?
O23 Ti1 Ti8 145.57(7) . . ?
O23 Ti1 O1 165.57(9) . . ?
O23 Ti1 O2 99.69(9) . . ?
O23 Ti1 O20 105.04(9) . . ?
O23 Ti1 O21 80.38(8) . . ?
Ti3 Ti2 Ti1 70.052(16) . . ?
Ti4 Ti2 Ti1 55.560(16) . . ?
Ti4 Ti2 Ti3 62.437(16) . . ?
Ti6 Ti2 Ti1 141.30(2) . . ?
Ti6 Ti2 Ti3 148.05(2) . . ?
Ti6 Ti2 Ti4 123.62(2) . . ?
Ti7 Ti2 Ti1 70.352(16) . . ?
Ti7 Ti2 Ti3 140.17(2) . . ?
Ti7 Ti2 Ti4 91.367(18) . . ?
Ti7 Ti2 Ti6 71.015(17) . . ?
O4 Ti2 Ti1 87.29(6) . . ?
O4 Ti2 Ti3 92.93(6) . . ?
O4 Ti2 Ti4 139.83(6) . . ?
O4 Ti2 Ti6 94.41(6) . . ?
O4 Ti2 Ti7 89.34(6) . . ?
O4 Ti2 O15 94.15(8) . . ?
O4 Ti2 O16 96.79(8) . . ?
O4 Ti2 O20 75.03(8) . . ?
O4 Ti2 O21 97.02(8) . . ?
O15 Ti2 Ti1 107.10(6) . . ?
O15 Ti2 Ti3 37.05(5) . . ?
O15 Ti2 Ti4 84.24(6) . . ?
O15 Ti2 Ti6 111.31(6) . . ?
O15 Ti2 Ti7 175.61(6) . . ?
O15 Ti2 O20 140.21(8) . . ?
O16 Ti2 Ti1 175.87(6) . . ?
O16 Ti2 Ti3 110.25(6) . . ?
O16 Ti2 Ti4 120.68(6) . . ?
O16 Ti2 Ti6 37.97(6) . . ?
O16 Ti2 Ti7 108.93(6) . . ?
O16 Ti2 O15 73.34(8) . . ?
O16 Ti2 O20 144.93(8) . . ?
O16 Ti2 O21 142.78(8) . . ?
O19 Ti2 Ti1 106.68(6) . . ?
O19 Ti2 Ti3 174.06(6) . . ?
O19 Ti2 Ti4 111.63(6) . . ?
O19 Ti2 Ti6 34.68(5) . . ?
O19 Ti2 Ti7 36.34(5) . . ?
O19 Ti2 O4 91.85(8) . . ?
O19 Ti2 O15 145.91(8) . . ?
O19 Ti2 O16 72.63(8) . . ?
O19 Ti2 O20 73.62(7) . . ?
O19 Ti2 O21 140.97(8) . . ?
O20 Ti2 Ti1 35.80(5) . . ?
O20 Ti2 Ti3 104.26(5) . . ?
O20 Ti2 Ti4 80.84(5) . . ?
O20 Ti2 Ti6 107.68(5) . . ?
O20 Ti2 Ti7 38.54(5) . . ?
O21 Ti2 Ti1 36.55(5) . . ?
O21 Ti2 Ti3 34.66(5) . . ?
O21 Ti2 Ti4 44.46(5) . . ?
O21 Ti2 Ti6 168.07(6) . . ?
O21 Ti2 Ti7 105.62(5) . . ?
O21 Ti2 O15 71.32(7) . . ?
O21 Ti2 O20 72.21(7) . . ?
O22 Ti2 Ti1 83.31(6) . . ?
O22 Ti2 Ti3 89.60(6) . . ?
O22 Ti2 Ti4 34.58(6) . . ?
O22 Ti2 Ti6 89.16(6) . . ?
O22 Ti2 Ti7 81.77(6) . . ?
O22 Ti2 O4 168.79(8) . . ?
O22 Ti2 O15 94.44(8) . . ?
O22 Ti2 O16 92.56(8) . . ?
O22 Ti2 O19 85.04(8) . . ?
O22 Ti2 O20 93.77(8) . . ?
O22 Ti2 O21 78.98(8) . . ?
Ti2 Ti3 Ti4 58.172(15) . . ?
O13 Ti3 Ti2 82.71(6) . . ?
O13 Ti3 Ti4 34.49(5) . . ?
O14 Ti3 Ti2 134.74(7) . . ?
O14 Ti3 Ti4 111.79(7) . . ?
O14 Ti3 O13 77.30(8) . . ?
O14 Ti3 O15 100.00(9) . . ?
O14 Ti3 O21 152.01(9) . . ?
O14 Ti3 O24 94.63(10) . . ?
O15 Ti3 Ti2 38.20(5) . . ?
O15 Ti3 Ti4 81.39(6) . . ?
O15 Ti3 O13 86.86(8) . . ?
O15 Ti3 O24 160.57(9) . . ?
O21 Ti3 Ti2 36.91(5) . . ?
O21 Ti3 Ti4 40.64(6) . . ?
O21 Ti3 O13 75.00(8) . . ?
O21 Ti3 O15 74.70(8) . . ?
O21 Ti3 O24 86.38(9) . . ?
O24 Ti3 Ti2 123.25(7) . . ?
O24 Ti3 Ti4 81.34(7) . . ?
O24 Ti3 O13 83.94(9) . . ?
O25 Ti3 Ti2 101.01(8) . . ?
O25 Ti3 Ti4 148.71(9) . . ?
O25 Ti3 O13 176.22(10) . . ?
O25 Ti3 O14 99.43(11) . . ?
O25 Ti3 O15 95.64(10) . . ?
O25 Ti3 O21 108.38(10) . . ?
O25 Ti3 O24 94.49(11) . . ?
Ti1 Ti4 Ti2 63.809(16) . . ?
Ti1 Ti4 Ti3 72.019(17) . . ?
Ti1 Ti4 Ti5 110.53(2) . . ?
Ti2 Ti4 Ti3 59.391(15) . . ?
Ti2 Ti4 Ti5 68.273(16) . . ?
Ti5 Ti4 Ti3 119.39(2) . . ?
O11 Ti4 Ti1 115.59(6) . . ?
O11 Ti4 Ti2 103.67(6) . . ?
O11 Ti4 Ti3 157.65(6) . . ?
O11 Ti4 Ti5 38.72(6) . . ?
O11 Ti4 O21 139.26(8) . . ?
O12 Ti4 Ti1 125.70(8) . . ?
O12 Ti4 Ti2 168.80(8) . . ?
O12 Ti4 Ti3 115.57(7) . . ?
O12 Ti4 Ti5 109.79(7) . . ?
O12 Ti4 O11 78.17(9) . . ?
O12 Ti4 O13 84.70(9) . . ?
O12 Ti4 O21 141.68(9) . . ?
O12 Ti4 O22 141.27(10) . . ?
O13 Ti4 Ti1 108.01(6) . . ?
O13 Ti4 Ti2 86.44(6) . . ?
O13 Ti4 Ti3 38.02(6) . . ?
O13 Ti4 Ti5 115.99(7) . . ?
O13 Ti4 O11 135.28(9) . . ?
O13 Ti4 O21 72.06(8) . . ?
O21 Ti4 Ti1 42.61(5) . . ?
O21 Ti4 Ti2 39.63(5) . . ?
O21 Ti4 Ti3 34.17(5) . . ?
O21 Ti4 Ti5 107.72(5) . . ?
O22 Ti4 Ti1 90.45(6) . . ?
O22 Ti4 Ti2 33.96(5) . . ?
O22 Ti4 Ti3 86.28(6) . . ?
O22 Ti4 Ti5 35.13(6) . . ?
O22 Ti4 O11 73.07(8) . . ?
O22 Ti4 O13 97.83(9) . . ?
O22 Ti4 O21 73.53(7) . . ?
O23 Ti4 Ti1 33.67(6) . . ?
O23 Ti4 Ti2 94.25(7) . . ?
O23 Ti4 Ti3 99.56(7) . . ?
O23 Ti4 Ti5 113.15(7) . . ?
O23 Ti4 O11 96.00(9) . . ?
O23 Ti4 O12 96.54(10) . . ?
O23 Ti4 O13 127.04(10) . . ?
O23 Ti4 O21 75.47(8) . . ?
O23 Ti4 O22 111.60(9) . . ?
O7 Ti5 Ti4 92.55(5) . . ?
O8 Ti5 Ti4 130.92(7) . . ?
O8 Ti5 O7 75.09(8) . . ?
O8 Ti5 O9 97.40(9) . . ?
O8 Ti5 O11 93.59(9) . . ?
O8 Ti5 O22 156.66(9) . . ?
O9 Ti5 Ti4 130.13(6) . . ?
O9 Ti5 O7 88.41(8) . . ?
O9 Ti5 O11 167.64(8) . . ?
O11 Ti5 Ti4 37.98(6) . . ?
O11 Ti5 O7 88.98(8) . . ?
O22 Ti5 Ti4 34.84(6) . . ?
O22 Ti5 O7 86.08(7) . . ?
O22 Ti5 O9 95.72(8) . . ?
O22 Ti5 O11 72.05(8) . . ?
O27 Ti5 Ti4 91.39(8) . . ?
O27 Ti5 O7 172.68(9) . . ?
O27 Ti5 O8 97.69(10) . . ?
O27 Ti5 O9 93.76(10) . . ?
O27 Ti5 O11 90.34(10) . . ?
O27 Ti5 O22 100.63(10) . . ?
O9 Ti6 Ti2 84.13(5) . . ?
O10 Ti6 Ti2 136.51(7) . . ?
O10 Ti6 O9 76.61(8) . . ?
O10 Ti6 O16 100.96(9) . . ?
O10 Ti6 O19 158.83(9) . . ?
O10 Ti6 O28 92.32(9) . . ?
O16 Ti6 Ti2 38.66(5) . . ?
O16 Ti6 O9 86.89(8) . . ?
O16 Ti6 O28 161.11(9) . . ?
O19 Ti6 Ti2 35.39(6) . . ?
O19 Ti6 O9 82.54(7) . . ?
O19 Ti6 O16 74.04(8) . . ?
O19 Ti6 O28 88.74(8) . . ?
O28 Ti6 Ti2 123.88(6) . . ?
O28 Ti6 O9 83.16(9) . . ?
O29 Ti6 Ti2 102.20(8) . . ?
O29 Ti6 O9 172.82(9) . . ?
O29 Ti6 O10 96.36(10) . . ?
O29 Ti6 O16 95.95(10) . . ?
O29 Ti6 O19 104.57(10) . . ?
O29 Ti6 O28 95.86(11) . . ?
Ti2 Ti7 Ti8 64.030(16) . . ?
O5 Ti7 Ti2 85.43(6) . . ?
O5 Ti7 Ti8 35.99(6) . . ?
O6 Ti7 Ti2 129.63(6) . . ?
O6 Ti7 Ti8 113.30(6) . . ?
O6 Ti7 O5 77.35(8) . . ?
O6 Ti7 O7 94.01(8) . . ?
O6 Ti7 O19 94.44(8) . . ?
O6 Ti7 O20 151.12(8) . . ?
O7 Ti7 Ti2 91.35(6) . . ?
O7 Ti7 Ti8 150.96(6) . . ?
O7 Ti7 O5 165.42(8) . . ?
O7 Ti7 O20 112.02(8) . . ?
O17 Ti7 Ti2 129.82(7) . . ?
O17 Ti7 Ti8 88.84(7) . . ?
O17 Ti7 O5 96.32(9) . . ?
O17 Ti7 O6 99.20(9) . . ?
O17 Ti7 O7 96.65(9) . . ?
O17 Ti7 O19 166.32(9) . . ?
O17 Ti7 O20 90.30(9) . . ?
O19 Ti7 Ti2 36.67(5) . . ?
O19 Ti7 Ti8 84.73(6) . . ?
O19 Ti7 O5 85.53(8) . . ?
O19 Ti7 O7 83.43(8) . . ?
O19 Ti7 O20 77.09(8) . . ?
O20 Ti7 Ti2 41.77(5) . . ?
O20 Ti7 Ti8 39.21(5) . . ?
O20 Ti7 O5 74.51(8) . . ?
Ti1 Ti8 Ti2 60.183(15) . . ?
Ti1 Ti8 Ti7 70.603(17) . . ?
Ti7 Ti8 Ti2 56.611(14) . . ?
O1 Ti8 Ti1 39.96(6) . . ?
O1 Ti8 Ti2 79.90(6) . . ?
O1 Ti8 Ti7 110.33(6) . . ?
O1 Ti8 O4 87.22(8) . . ?
O1 Ti8 O5 148.60(9) . . ?
O1 Ti8 O20 75.44(8) . . ?
O3 Ti8 Ti1 140.39(7) . . ?
O3 Ti8 Ti2 111.02(7) . . ?
O3 Ti8 Ti7 140.67(7) . . ?
O3 Ti8 O1 102.53(9) . . ?
O3 Ti8 O4 77.20(8) . . ?
O3 Ti8 O5 107.39(9) . . ?
O3 Ti8 O20 148.12(9) . . ?
O4 Ti8 Ti1 86.74(5) . . ?
O4 Ti8 Ti2 33.83(5) . . ?
O4 Ti8 Ti7 83.30(5) . . ?
O5 Ti8 Ti1 108.66(6) . . ?
O5 Ti8 Ti2 80.68(6) . . ?
O5 Ti8 Ti7 38.38(6) . . ?
O5 Ti8 O4 90.22(8) . . ?
O5 Ti8 O20 74.17(8) . . ?
O20 Ti8 Ti1 38.15(5) . . ?
O20 Ti8 Ti2 37.11(5) . . ?
O20 Ti8 Ti7 36.47(5) . . ?
O20 Ti8 O4 70.93(7) . . ?
O26 Ti8 Ti1 99.08(10) . . ?
O26 Ti8 Ti2 153.90(10) . . ?
O26 Ti8 Ti7 103.43(9) . . ?
O26 Ti8 O1 93.94(11) . . ?
O26 Ti8 O3 95.06(12) . . ?
O26 Ti8 O4 172.23(11) . . ?
O26 Ti8 O5 92.75(11) . . ?
O26 Ti8 O20 116.79(11) . . ?
Ti8 O1 Ti1 103.30(9) . . ?
C1 O1 Ti1 112.62(19) . . ?
C1 O1 Ti8 136.1(2) . . ?
C2 O2 Ti1 116.78(19) . . ?
C7 O3 Ti8 121.68(18) . . ?
Ti2 O4 Ti8 108.03(8) . . ?
C8 O4 Ti2 140.67(18) . . ?
C8 O4 Ti8 111.30(17) . . ?
Ti8 O5 Ti7 105.63(9) . . ?
C13 O5 Ti7 114.45(18) . . ?
C13 O5 Ti8 138.46(19) . . ?
C14 O6 Ti7 118.34(18) . . ?
Ti7 O7 Ti5 124.73(9) . . ?
C19 O7 Ti5 107.67(17) . . ?
C19 O7 Ti7 126.84(18) . . ?
C24 O8 Ti5 125.08(18) . . ?
Ti5 O9 Ti6 127.38(9) . . ?
C31 O9 Ti5 122.06(19) . . ?
C31 O9 Ti6 109.95(18) . . ?
C32 O10 Ti6 122.46(18) . . ?
Ti4 O11 Ti5 103.30(9) . . ?
C26 O11 Ti4 114.74(18) . . ?
C26 O11 Ti5 131.86(19) . . ?
C25 O12 Ti4 119.06(19) . . ?
Ti4 O13 Ti3 107.49(9) . . ?
C43 O13 Ti3 112.35(18) . . ?
C43 O13 Ti4 140.14(19) . . ?
C44 O14 Ti3 121.30(19) . . ?
Ti3 O15 Ti2 104.74(8) . . ?
C50 O15 Ti2 119.24(17) . . ?
C50 O15 Ti3 135.11(18) . . ?
Ti6 O16 Ti2 103.37(9) . . ?
C49 O16 Ti2 120.34(18) . . ?
C49 O16 Ti6 136.05(18) . . ?
C37 O17 Ti7 165.2(2) . . ?
C38 O18 Ti1 155.2(2) . . ?
Ti6 O19 Ti2 109.93(9) . . ?
Ti6 O19 Ti7 143.05(10) . . ?
Ti7 O19 Ti2 106.99(9) . . ?
Ti1 O20 Ti2 105.95(8) . . ?
Ti1 O20 Ti8 101.29(8) . . ?
Ti7 O20 Ti1 136.80(10) . . ?
Ti7 O20 Ti2 99.68(8) . . ?
Ti7 O20 Ti8 104.32(8) . . ?
Ti8 O20 Ti2 106.00(8) . . ?
Ti1 O21 Ti2 106.88(8) . . ?
Ti1 O21 Ti4 89.31(7) . . ?
Ti2 O21 Ti4 95.91(7) . . ?
Ti3 O21 Ti1 139.92(10) . . ?
Ti3 O21 Ti2 108.44(9) . . ?
Ti3 O21 Ti4 105.19(8) . . ?
Ti2 O22 Ti4 111.46(9) . . ?
Ti2 O22 Ti5 135.48(10) . . ?
Ti4 O22 Ti5 110.03(9) . . ?
Ti4 O23 Ti1 113.19(10) . . ?
Ti3 O24 H24 117.3 . . ?
C58 O24 Ti3 132.8(2) . . ?
C58 O24 H24 109.5 . . ?
C61 O25 Ti3 169.1(3) . . ?
C76 O25 Ti3 157.3(6) . . ?
C64 O26 Ti8 179.1(4) . . ?
C55 O27 Ti5 152.1(3) . . ?
Ti6 O28 H28 118.7 . . ?
C67 O28 Ti6 131.52(19) . . ?
C67 O28 H28 109.5 . . ?
C70 O29 Ti6 162.0(2) . . ?
O1 C1 C2 113.1(3) . . ?
O1 C1 C6 125.2(3) . . ?
C6 C1 C2 121.6(3) . . ?
O2 C2 C1 116.2(3) . . ?
O2 C2 C3 123.8(3) . . ?
C3 C2 C1 120.0(3) . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(4) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
O3 C7 C8 116.9(3) . . ?
O3 C7 C12 123.5(3) . . ?
C12 C7 C8 119.6(3) . . ?
O4 C8 C7 112.9(3) . . ?
O4 C8 C9 126.3(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.0(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
O5 C13 C14 113.0(3) . . ?
O5 C13 C18 125.5(3) . . ?
C18 C13 C14 121.5(3) . . ?
O6 C14 C13 115.9(3) . . ?
O6 C14 C15 123.9(3) . . ?
C15 C14 C13 120.2(3) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 118.2(3) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
O7 C19 C20 125.2(3) . . ?
O7 C19 C24 115.1(3) . . ?
C20 C19 C24 119.7(3) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
O8 C24 C19 117.1(3) . . ?
O8 C24 C23 122.1(3) . . ?
C23 C24 C19 120.8(3) . . ?
O12 C25 C26 115.2(3) . . ?
O12 C25 C30 124.5(3) . . ?
C26 C25 C30 120.3(3) . . ?
O11 C26 C25 112.2(3) . . ?
O11 C26 C27 125.8(3) . . ?
C25 C26 C27 121.9(3) . . ?
C26 C27 H27 121.4 . . ?
C26 C27 C28 117.3(3) . . ?
C28 C27 H27 121.4 . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 H30 121.0 . . ?
C29 C30 C25 117.9(4) . . ?
C29 C30 H30 121.0 . . ?
O9 C31 C32 113.8(3) . . ?
C36 C31 O9 126.8(3) . . ?
C36 C31 C32 119.4(3) . . ?
O10 C32 C31 116.3(3) . . ?
O10 C32 C33 122.8(3) . . ?
C33 C32 C31 120.9(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.9(3) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 119.5(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
O17 C37 C38 121.0(3) . . ?
O17 C37 C42 119.6(3) . . ?
C42 C37 C38 119.5(3) . . ?
O18 C38 C37 121.2(3) . . ?
O18 C38 C39 119.3(3) . . ?
C39 C38 C37 119.5(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.3(4) . . ?
C41 C42 H42 119.8 . . ?
O13 C43 C44 112.9(3) . . ?
O13 C43 C48 126.5(3) . . ?
C48 C43 C44 120.6(3) . . ?
O14 C44 C43 116.1(3) . . ?
O14 C44 C45 123.1(3) . . ?
C45 C44 C43 120.8(3) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 C44 118.5(3) . . ?
C46 C45 H45 120.8 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.9(4) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 C47 118.5(3) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
O16 C49 C50 113.6(3) . . ?
O16 C49 C54 124.6(3) . . ?
C50 C49 C54 121.8(3) . . ?
O15 C50 C49 113.2(3) . . ?
O15 C50 C51 125.8(3) . . ?
C49 C50 C51 121.0(3) . . ?
C50 C51 H51 121.2 . . ?
C52 C51 C50 117.5(3) . . ?
C52 C51 H51 121.2 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(3) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 120.9(3) . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 117.2(3) . . ?
C49 C54 H54 121.4 . . ?
C53 C54 H54 121.4 . . ?
O27 C55 H55 104.7 . . ?
O27 C55 C56 111.4(4) . . ?
O27 C55 C57 111.4(4) . . ?
C56 C55 H55 104.7 . . ?
C57 C55 H55 104.7 . . ?
C57 C55 C56 118.4(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O24 C58 H58 108.6 . . ?
O24 C58 C59 108.4(3) . . ?
O24 C58 C60 109.3(4) . . ?
C59 C58 H58 108.6 . . ?
C60 C58 H58 108.6 . . ?
C60 C58 C59 113.3(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O25 C61 H61 109.8 . . ?
O25 C61 C62 109.1(5) . . ?
O25 C61 C63 104.6(5) . . ?
C62 C61 H61 109.8 . . ?
C62 C61 C63 113.5(5) . . ?
C63 C61 H61 109.8 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O26 C64 C65 118.3(5) . . ?
O26 C64 C66 115.2(5) . . ?
C65 C64 C66 124.4(6) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O28 C67 H67 108.2 . . ?
O28 C67 C68 109.7(3) . . ?
O28 C67 C69 109.3(3) . . ?
C68 C67 H67 108.2 . . ?
C68 C67 C69 113.2(3) . . ?
C69 C67 H67 108.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O29 C70 H70 108.6 . . ?
O29 C70 C71 108.7(3) . . ?
O29 C70 C72 108.0(3) . . ?
C71 C70 H70 108.6 . . ?
C72 C70 H70 108.6 . . ?
C72 C70 C71 114.1(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C76 C62A H62D 109.5 . . ?
C76 C62A H62E 109.5 . . ?
C76 C62A H62F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C76 C63A H63D 109.5 . . ?
C76 C63A H63E 109.5 . . ?
C76 C63A H63F 109.5 . . ?
O25 C76 H76 90.8 . . ?
C62A C76 O25 115.4(11) . . ?
C62A C76 C63A 125.9(11) . . ?
C62A C76 H76 90.8 . . ?
C63A C76 O25 118.7(11) . . ?
C63A C76 H76 90.8 . . ?

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
Ti1 Ti4 O12 C25 105.7(2) . . . . ?
Ti1 Ti8 O3 C7 67.7(3) . . . . ?
Ti1 O1 C1 C2 14.3(3) . . . . ?
Ti1 O1 C1 C6 -166.8(3) . . . . ?
Ti1 O2 C2 C1 -14.6(3) . . . . ?
Ti1 O2 C2 C3 164.9(3) . . . . ?
Ti1 O18 C38 C37 -43.9(7) . . . . ?
Ti1 O18 C38 C39 135.7(5) . . . . ?
Ti2 Ti1 O18 C38 50.3(6) . . . . ?
Ti2 Ti1 O23 Ti4 23.67(10) . . . . ?
Ti2 Ti3 O14 C44 -65.1(3) . . . . ?
Ti2 Ti3 O25 C61 -56.0(17) . . . . ?
Ti2 Ti3 O25 C76 174.4(16) . . . . ?
Ti2 Ti4 O12 C25 -108.1(4) . . . . ?
Ti2 Ti4 O23 Ti1 -24.48(11) . . . . ?
Ti2 Ti6 O10 C32 73.8(2) . . . . ?
Ti2 Ti6 O29 C70 144.1(8) . . . . ?
Ti2 Ti7 O17 C37 -9.5(9) . . . . ?
Ti2 Ti8 O3 C7 -0.5(2) . . . . ?
Ti2 O4 C8 C7 -178.3(2) . . . . ?
Ti2 O4 C8 C9 2.2(5) . . . . ?
Ti2 O15 C50 C49 3.6(3) . . . . ?
Ti2 O15 C50 C51 -177.3(2) . . . . ?
Ti2 O16 C49 C50 -3.4(3) . . . . ?
Ti2 O16 C49 C54 178.1(3) . . . . ?
Ti3 Ti4 O12 C25 -168.7(2) . . . . ?
Ti3 Ti4 O23 Ti1 35.17(11) . . . . ?
Ti3 O13 C43 C44 -2.5(3) . . . . ?
Ti3 O13 C43 C48 178.3(3) . . . . ?
Ti3 O14 C44 C43 -2.7(4) . . . . ?
Ti3 O14 C44 C45 177.5(3) . . . . ?
Ti3 O15 C50 C49 170.9(2) . . . . ?
Ti3 O15 C50 C51 -10.1(5) . . . . ?
Ti3 O24 C58 C59 -125.5(4) . . . . ?
Ti3 O24 C58 C60 110.6(4) . . . . ?
Ti3 O25 C61 C62 -51(2) . . . . ?
Ti3 O25 C61 C63 -172.3(14) . . . . ?
Ti3 O25 C76 C62A -164.2(9) . . . . ?
Ti3 O25 C76 C63A 19(3) . . . . ?
Ti4 Ti1 O18 C38 -29.4(6) . . . . ?
Ti4 Ti3 O14 C44 1.1(2) . . . . ?
Ti4 Ti3 O25 C61 -100.4(17) . . . . ?
Ti4 Ti3 O25 C76 129.9(16) . . . . ?
Ti4 Ti5 O8 C24 79.2(2) . . . . ?
Ti4 Ti5 O27 C55 -20.3(6) . . . . ?
Ti4 O11 C26 C25 -2.5(3) . . . . ?
Ti4 O11 C26 C27 177.4(3) . . . . ?
Ti4 O12 C25 C26 8.4(4) . . . . ?
Ti4 O12 C25 C30 -171.6(3) . . . . ?
Ti4 O13 C43 C44 179.4(2) . . . . ?
Ti4 O13 C43 C48 0.2(6) . . . . ?
Ti5 Ti4 O12 C25 -30.1(3) . . . . ?
Ti5 Ti4 O23 Ti1 -92.65(11) . . . . ?
Ti5 O7 C19 C20 -178.8(3) . . . . ?
Ti5 O7 C19 C24 -1.2(3) . . . . ?
Ti5 O8 C24 C19 0.7(4) . . . . ?
Ti5 O8 C24 C23 178.4(3) . . . . ?
Ti5 O9 C31 C32 -163.3(2) . . . . ?
Ti5 O9 C31 C36 18.5(4) . . . . ?
Ti5 O11 C26 C25 136.4(3) . . . . ?
Ti5 O11 C26 C27 -43.7(5) . . . . ?
Ti5 O27 C55 C56 -88.7(8) . . . . ?
Ti5 O27 C55 C57 136.7(5) . . . . ?
Ti6 O9 C31 C32 8.4(3) . . . . ?
Ti6 O9 C31 C36 -169.8(3) . . . . ?
Ti6 O10 C32 C31 -5.4(4) . . . . ?
Ti6 O10 C32 C33 171.5(3) . . . . ?
Ti6 O16 C49 C50 -176.7(2) . . . . ?
Ti6 O16 C49 C54 4.7(5) . . . . ?
Ti6 O28 C67 C68 111.2(3) . . . . ?
Ti6 O28 C67 C69 -124.2(3) . . . . ?
Ti6 O29 C70 C71 40.9(10) . . . . ?
Ti6 O29 C70 C72 165.3(7) . . . . ?
Ti7 Ti8 O3 C7 -63.0(3) . . . . ?
Ti7 O5 C13 C14 -7.3(3) . . . . ?
Ti7 O5 C13 C18 174.3(3) . . . . ?
Ti7 O6 C14 C13 6.9(3) . . . . ?
Ti7 O6 C14 C15 -174.0(3) . . . . ?
Ti7 O7 C19 C20 -8.5(4) . . . . ?
Ti7 O7 C19 C24 169.1(2) . . . . ?
Ti7 O17 C37 C38 18.4(11) . . . . ?
Ti7 O17 C37 C42 -161.1(7) . . . . ?
Ti8 Ti1 O18 C38 98.3(5) . . . . ?
Ti8 Ti1 O23 Ti4 61.63(18) . . . . ?
Ti8 Ti7 O17 C37 -63.6(8) . . . . ?
Ti8 O1 C1 C2 156.8(2) . . . . ?
Ti8 O1 C1 C6 -24.4(5) . . . . ?
Ti8 O3 C7 C8 2.2(4) . . . . ?
Ti8 O3 C7 C12 -178.2(3) . . . . ?
Ti8 O4 C8 C7 1.8(3) . . . . ?
Ti8 O4 C8 C9 -177.7(3) . . . . ?
Ti8 O5 C13 C14 -171.0(2) . . . . ?
Ti8 O5 C13 C18 10.7(5) . . . . ?
O1 Ti1 O18 C38 133.1(5) . . . . ?
O1 Ti1 O23 Ti4 -27.3(4) . . . . ?
O1 Ti8 O3 C7 83.3(2) . . . . ?
O1 C1 C2 O2 -0.9(4) . . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
O1 C1 C6 C5 -179.0(3) . . . . ?
O2 Ti1 O18 C38 -148.6(5) . . . . ?
O2 Ti1 O23 Ti4 -104.21(12) . . . . ?
O2 C2 C3 C4 -180.0(3) . . . . ?
O3 C7 C8 O4 -2.5(4) . . . . ?
O3 C7 C8 C9 176.9(3) . . . . ?
O3 C7 C12 C11 -177.4(3) . . . . ?
O4 Ti8 O3 C7 -0.8(2) . . . . ?
O4 C8 C9 C10 -179.6(3) . . . . ?
O5 Ti7 O17 C37 -98.8(8) . . . . ?
O5 Ti8 O3 C7 -87.0(2) . . . . ?
O5 C13 C14 O6 0.8(4) . . . . ?
O5 C13 C14 C15 -178.4(3) . . . . ?
O5 C13 C18 C17 178.1(3) . . . . ?
O6 Ti7 O17 C37 -177.0(8) . . . . ?
O6 C14 C15 C16 -178.6(3) . . . . ?
O7 Ti5 O8 C24 -1.0(2) . . . . ?
O7 Ti7 O17 C37 87.8(8) . . . . ?
O7 C19 C20 C21 176.1(3) . . . . ?
O7 C19 C24 O8 0.6(4) . . . . ?
O7 C19 C24 C23 -177.2(3) . . . . ?
O8 Ti5 O27 C55 -151.9(6) . . . . ?
O9 Ti5 O8 C24 -87.4(2) . . . . ?
O9 Ti5 O27 C55 110.1(6) . . . . ?
O9 Ti6 O10 C32 7.6(2) . . . . ?
O9 C31 C32 O10 -3.3(4) . . . . ?
O9 C31 C32 C33 179.8(3) . . . . ?
O9 C31 C36 C35 179.9(3) . . . . ?
O10 Ti6 O29 C70 3.7(8) . . . . ?
O10 C32 C33 C34 -176.2(3) . . . . ?
O11 Ti4 O12 C25 -7.4(2) . . . . ?
O11 Ti4 O23 Ti1 -128.73(11) . . . . ?
O11 Ti5 O8 C24 87.0(2) . . . . ?
O11 Ti5 O27 C55 -58.3(6) . . . . ?
O11 C26 C27 C28 -177.8(3) . . . . ?
O12 Ti4 O23 Ti1 152.54(12) . . . . ?
O12 C25 C26 O11 -3.4(4) . . . . ?
O12 C25 C26 C27 176.7(3) . . . . ?
O12 C25 C30 C29 -178.3(4) . . . . ?
O13 Ti3 O14 C44 0.9(2) . . . . ?
O13 Ti4 O12 C25 -145.9(3) . . . . ?
O13 Ti4 O23 Ti1 64.26(15) . . . . ?
O13 C43 C44 O14 3.3(4) . . . . ?
O13 C43 C44 C45 -176.9(3) . . . . ?
O13 C43 C48 C47 176.9(4) . . . . ?
O14 Ti3 O25 C61 83.4(17) . . . . ?
O14 Ti3 O25 C76 -46.2(16) . . . . ?
O14 C44 C45 C46 178.9(4) . . . . ?
O15 Ti3 O14 C44 -83.5(2) . . . . ?
O15 Ti3 O25 C61 -17.8(17) . . . . ?
O15 Ti3 O25 C76 -147.4(16) . . . . ?
O15 C50 C51 C52 -179.0(3) . . . . ?
O16 Ti6 O10 C32 91.7(2) . . . . ?
O16 Ti6 O29 C70 105.5(8) . . . . ?
O16 C49 C50 O15 -0.2(4) . . . . ?
O16 C49 C50 C51 -179.3(3) . . . . ?
O16 C49 C54 C53 179.5(3) . . . . ?
O17 C37 C38 O18 0.9(5) . . . . ?
O17 C37 C38 C39 -178.7(4) . . . . ?
O17 C37 C42 C41 179.1(5) . . . . ?
O18 Ti1 O23 Ti4 153.54(12) . . . . ?
O18 C38 C39 C40 -179.9(5) . . . . ?
O19 Ti6 O10 C32 17.7(4) . . . . ?
O19 Ti7 O17 C37 -1.7(11) . . . . ?
O20 Ti1 O18 C38 58.3(6) . . . . ?
O20 Ti1 O23 Ti4 59.58(13) . . . . ?
O20 Ti7 O17 C37 -24.4(8) . . . . ?
O20 Ti8 O3 C7 0.8(3) . . . . ?
O21 Ti1 O18 C38 35.0(8) . . . . ?
O21 Ti1 O23 Ti4 -11.58(11) . . . . ?
O21 Ti3 O14 C44 -7.4(4) . . . . ?
O21 Ti3 O25 C61 -93.5(17) . . . . ?
O21 Ti3 O25 C76 136.9(16) . . . . ?
O21 Ti4 O12 C25 162.2(2) . . . . ?
O21 Ti4 O23 Ti1 10.72(10) . . . . ?
O22 Ti4 O12 C25 -50.0(3) . . . . ?
O22 Ti4 O23 Ti1 -54.59(13) . . . . ?
O22 Ti5 O8 C24 36.3(4) . . . . ?
O22 Ti5 O27 C55 13.5(6) . . . . ?
O23 Ti1 O18 C38 -47.1(6) . . . . ?
O23 Ti4 O12 C25 87.4(3) . . . . ?
O24 Ti3 O14 C44 83.6(2) . . . . ?
O24 Ti3 O25 C61 179(100) . . . . ?
O24 Ti3 O25 C76 49.2(16) . . . . ?
O25 Ti3 O14 C44 179.0(2) . . . . ?
O26 Ti8 O3 C7 178.5(2) . . . . ?
O27 Ti5 O8 C24 177.8(2) . . . . ?
O28 Ti6 O10 C32 -74.8(2) . . . . ?
O28 Ti6 O29 C70 -89.3(8) . . . . ?
O29 Ti6 O10 C32 -170.9(2) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C6 C1 C2 O2 -179.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C7 C12 C11 2.2(5) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C12 C7 C8 O4 177.8(3) . . . . ?
C12 C7 C8 C9 -2.7(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C13 C18 C17 -0.1(5) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C13 -0.3(6) . . . . ?
C18 C13 C14 O6 179.2(3) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C19 C24 O8 178.3(3) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 O8 -177.3(4) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C24 C19 C20 C21 -1.3(5) . . . . ?
C25 C26 C27 C28 2.1(6) . . . . ?
C26 C25 C30 C29 1.6(6) . . . . ?
C26 C27 C28 C29 0.5(6) . . . . ?
C27 C28 C29 C30 -2.1(7) . . . . ?
C28 C29 C30 C25 1.0(7) . . . . ?
C30 C25 C26 O11 176.7(3) . . . . ?
C30 C25 C26 C27 -3.2(6) . . . . ?
C31 C32 C33 C34 0.6(5) . . . . ?
C32 C31 C36 C35 1.7(5) . . . . ?
C32 C33 C34 C35 0.7(6) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
C34 C35 C36 C31 -0.4(6) . . . . ?
C36 C31 C32 O10 175.1(3) . . . . ?
C36 C31 C32 C33 -1.8(5) . . . . ?
C37 C38 C39 C40 -0.4(7) . . . . ?
C38 C37 C42 C41 -0.5(7) . . . . ?
C38 C39 C40 C41 -0.6(9) . . . . ?
C39 C40 C41 C42 1.0(10) . . . . ?
C40 C41 C42 C37 -0.5(9) . . . . ?
C42 C37 C38 O18 -179.5(4) . . . . ?
C42 C37 C38 C39 0.9(6) . . . . ?
C43 C44 C45 C46 -0.9(6) . . . . ?
C44 C43 C48 C47 -2.3(6) . . . . ?
C44 C45 C46 C47 -0.6(7) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C43 0.8(7) . . . . ?
C48 C43 C44 O14 -177.4(3) . . . . ?
C48 C43 C44 C45 2.4(6) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C50 C49 C54 C53 1.1(6) . . . . ?
C50 C51 C52 C53 0.4(6) . . . . ?
C51 C52 C53 C54 0.0(7) . . . . ?
C52 C53 C54 C49 -0.8(7) . . . . ?
C54 C49 C50 O15 178.4(3) . . . . ?
C54 C49 C50 C51 -0.7(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 432.9 60.1 ?
2 0.267 0.214 0.566 24.9 2.5 ?
3 0.733 0.786 0.434 24.9 2.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
