# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2036335'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology 
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2020-04-24
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C46 H84 O16 Ti4'
_chemical_formula_sum            'C46 H84 O16 Ti4'
_chemical_formula_weight         1084.73
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'


_cell_length_a                   12.216(6)
_cell_length_b                   19.637(5)
_cell_length_c                   23.021(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.56(4)
_cell_angle_gamma                90
_cell_volume                     5446(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    21754
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      29.51
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.169
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 2 0.073
-1 1 4 0.123
-1 1 1 0.159
-2 2 -3 0.096
0 -3 -1 0.123
-1 0 2 0.15
1 3 0 0.105
1 1 -1 0.121
1 -2 -2 0.194
-1 -3 0 0.151
3 -1 -5 0.194
2 -2 -1 0.155
0 0 -1 0.215
2 -2 1 0.098


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.8451
_exptl_absorpt_correction_T_max  0.9297

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_number            28207
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.732
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             10598
_reflns_number_gt                8156
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+7.7242P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10598
_refine_ls_number_parameters     649
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.38774(4) 0.65430(2) 0.34344(2) 0.01373(12) Uani 1 1 d . . . . .
Ti2 Ti 0.46716(4) 0.76452(3) 0.44521(2) 0.01598(13) Uani 1 1 d . . . . .
Ti3 Ti 0.54202(4) 0.75323(3) 0.28521(2) 0.01497(13) Uani 1 1 d . . . . .
Ti4 Ti 0.62521(4) 0.65826(3) 0.39664(2) 0.01547(13) Uani 1 1 d . . . . .
O1 O 0.27754(15) 0.73487(10) 0.30847(8) 0.0165(4) Uani 1 1 d . . . . .
O2 O 0.39197(16) 0.80351(10) 0.26823(9) 0.0184(4) Uani 1 1 d . . . . .
O3 O 0.27708(15) 0.59381(10) 0.32819(9) 0.0178(4) Uani 1 1 d . . . . .
O4 O 0.35165(15) 0.69204(10) 0.41980(8) 0.0162(4) Uani 1 1 d . . . . .
O5 O 0.43823(16) 0.66784(10) 0.26736(8) 0.0167(4) Uani 1 1 d . . . . .
O6 O 0.50743(15) 0.60031(10) 0.37248(8) 0.0175(4) Uani 1 1 d . . . . .
O7 O 0.50528(14) 0.72898(9) 0.36608(8) 0.0138(4) Uani 1 1 d . . . . .
O8 O 0.44879(17) 0.77502(11) 0.52090(9) 0.0247(5) Uani 1 1 d . . . . .
O9 O 0.61482(16) 0.81604(10) 0.45748(9) 0.0202(4) Uani 1 1 d . . . . .
O10 O 0.57235(16) 0.68183(10) 0.46998(8) 0.0185(4) Uani 1 1 d . . . . .
O11 O 0.61378(17) 0.83054(10) 0.30820(9) 0.0227(5) Uani 1 1 d . . . . .
O12 O 0.56375(17) 0.75480(11) 0.20965(9) 0.0227(4) Uani 1 1 d . . . . .
O13 O 0.66024(15) 0.68381(10) 0.31730(8) 0.0181(4) Uani 1 1 d . . . . .
O14 O 0.73364(16) 0.74407(10) 0.42403(9) 0.0204(4) Uani 1 1 d . . . . .
O15 O 0.73710(16) 0.60067(10) 0.42045(9) 0.0229(5) Uani 1 1 d . . . . .
O16 O 0.39674(17) 0.83895(10) 0.41437(9) 0.0237(5) Uani 1 1 d . . . . .
C1 C 0.2963(2) 0.78507(14) 0.27810(12) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.1988(2) 0.82706(14) 0.25030(13) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.2113(2) 0.88473(15) 0.21780(13) 0.0216(6) Uani 1 1 d . . . . .
H3 H 0.283653 0.899442 0.213596 0.026 Uiso 1 1 calc R U . . .
C4 C 0.1199(3) 0.92138(16) 0.19128(14) 0.0263(7) Uani 1 1 d . . . . .
H4 H 0.130081 0.960922 0.169009 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0133(3) 0.90092(16) 0.19689(15) 0.0288(7) Uani 1 1 d . . . . .
C6 C 0.0006(3) 0.84420(18) 0.23066(17) 0.0352(8) Uani 1 1 d . . . . .
H6 H -0.071683 0.830191 0.235591 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0913(3) 0.80786(16) 0.25717(16) 0.0302(7) Uani 1 1 d . . . . .
H7 H 0.080959 0.769195 0.280471 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0870(3) 0.9391(2) 0.1645(2) 0.0517(11) Uani 1 1 d . . . . .
H8A H -0.064253 0.984614 0.153841 0.078 Uiso 1 1 calc R U . . .
H8B H -0.143213 0.943127 0.190163 0.078 Uiso 1 1 calc R U . . .
H8C H -0.118168 0.914046 0.128766 0.078 Uiso 1 1 calc R U . . .
C9 C 0.1756(2) 0.55807(15) 0.31209(14) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.18267 0.527972 0.277868 0.025 Uiso 1 1 calc R U . . .
C10 C 0.1538(3) 0.51312(16) 0.36291(16) 0.0290(7) Uani 1 1 d . . . . .
H10A H 0.218106 0.483609 0.375353 0.044 Uiso 1 1 calc R U . . .
H10B H 0.087936 0.48501 0.350042 0.044 Uiso 1 1 calc R U . . .
H10C H 0.141327 0.541827 0.396014 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0803(3) 0.60760(17) 0.29296(15) 0.0287(7) Uani 1 1 d . . . . .
H11A H 0.072965 0.63832 0.325649 0.043 Uiso 1 1 calc R U . . .
H11B H 0.011071 0.582061 0.281716 0.043 Uiso 1 1 calc R U . . .
H11C H 0.095514 0.634273 0.259215 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2506(2) 0.67795(17) 0.44256(14) 0.0245(7) Uani 1 1 d . . . . .
H12 H 0.203836 0.64819 0.413082 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2762(3) 0.6379(2) 0.49873(16) 0.0391(9) Uani 1 1 d . . . . .
H13A H 0.310877 0.594522 0.49099 0.059 Uiso 1 1 calc R U . . .
H13B H 0.207329 0.628994 0.513992 0.059 Uiso 1 1 calc R U . . .
H13C H 0.327194 0.663921 0.527857 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1857(3) 0.7417(2) 0.44767(19) 0.0433(9) Uani 1 1 d . . . . .
H14A H 0.230784 0.773533 0.474436 0.065 Uiso 1 1 calc R U . . .
H14B H 0.117887 0.730605 0.463189 0.065 Uiso 1 1 calc R U . . .
H14C H 0.166047 0.762741 0.40873 0.065 Uiso 1 1 calc R U . . .
C15 C 0.4121(3) 0.63304(16) 0.21180(13) 0.0249(7) Uani 1 1 d . . . . .
H15 H 0.467785 0.647397 0.186902 0.03 Uiso 1 1 calc R U . . .
C16 C 0.4220(3) 0.55762(17) 0.22011(17) 0.0388(9) Uani 1 1 d . . . . .
H16A H 0.493361 0.546834 0.244681 0.058 Uiso 1 1 calc R U . . .
H16B H 0.417836 0.535453 0.181667 0.058 Uiso 1 1 calc R U . . .
H16C H 0.361395 0.541165 0.239436 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2984(3) 0.6544(2) 0.18028(16) 0.0441(10) Uani 1 1 d . . . . .
H17A H 0.242495 0.643285 0.2048 0.066 Uiso 1 1 calc R U . . .
H17B H 0.281203 0.630179 0.142656 0.066 Uiso 1 1 calc R U . . .
H17C H 0.297929 0.703593 0.173013 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4596(5) 0.8264(3) 0.56548(19) 0.0645(14) Uani 1 1 d . . . . .
H18 H 0.518105 0.858309 0.556098 0.077 Uiso 1 1 calc R U . . .
C19 C 0.3589(4) 0.8675(3) 0.5626(2) 0.0689(14) Uani 1 1 d . . . . .
H19A H 0.336572 0.884714 0.522434 0.103 Uiso 1 1 calc R U . . .
H19B H 0.373419 0.905852 0.58999 0.103 Uiso 1 1 calc R U . . .
H19C H 0.299204 0.839285 0.573442 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5035(5) 0.7976(4) 0.6227(2) 0.110(3) Uani 1 1 d . . . . .
H20A H 0.44859 0.766526 0.63478 0.165 Uiso 1 1 calc R U . . .
H20B H 0.519492 0.834293 0.651728 0.165 Uiso 1 1 calc R U . . .
H20C H 0.571887 0.772494 0.620263 0.165 Uiso 1 1 calc R U . . .
C21 C 0.7118(2) 0.79648(15) 0.45091(12) 0.0185(6) Uani 1 1 d . . . . .
C22 C 0.8065(2) 0.84012(15) 0.47938(13) 0.0210(6) Uani 1 1 d . . . . .
C23 C 0.7890(3) 0.89562(17) 0.51377(14) 0.0267(7) Uani 1 1 d . . . . .
H23 H 0.715247 0.908301 0.517083 0.032 Uiso 1 1 calc R U . . .
C24 C 0.8770(3) 0.93294(17) 0.54340(15) 0.0310(7) Uani 1 1 d . . . . .
H24 H 0.862904 0.970569 0.56703 0.037 Uiso 1 1 calc R U . . .
C25 C 0.9853(3) 0.91599(18) 0.53898(15) 0.0321(8) Uani 1 1 d . . . . .
C26 C 1.0039(3) 0.86195(19) 0.50329(18) 0.0394(9) Uani 1 1 d . . . . .
H26 H 1.07765 0.850626 0.498897 0.047 Uiso 1 1 calc R U . . .
C27 C 0.9154(3) 0.82394(18) 0.47369(16) 0.0324(8) Uani 1 1 d . . . . .
H27 H 0.929386 0.786799 0.449518 0.039 Uiso 1 1 calc R U . . .
C28 C 1.0821(4) 0.9539(2) 0.5747(2) 0.0531(11) Uani 1 1 d . . . . .
H28A H 1.057799 0.999347 0.584649 0.08 Uiso 1 1 calc R U . . .
H28B H 1.142278 0.958077 0.551606 0.08 Uiso 1 1 calc R U . . .
H28C H 1.1088 0.928619 0.61106 0.08 Uiso 1 1 calc R U . . .
C29 C 0.5940(3) 0.65026(16) 0.52702(13) 0.0244(7) Uani 1 1 d . . . . .
H29 H 0.537553 0.667579 0.550273 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5795(3) 0.57376(17) 0.52116(16) 0.0344(8) Uani 1 1 d . . . . .
H30A H 0.507152 0.563573 0.497351 0.052 Uiso 1 1 calc R U . . .
H30B H 0.583357 0.553502 0.560357 0.052 Uiso 1 1 calc R U . . .
H30C H 0.638558 0.554766 0.501998 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7077(3) 0.6715(2) 0.55894(14) 0.0337(8) Uani 1 1 d . . . . .
H31A H 0.711044 0.721265 0.562005 0.053(13) Uiso 1 1 calc R . . . .
H31B H 0.764742 0.655425 0.536924 0.079 Uiso 1 1 calc R U . . .
H31C H 0.720578 0.65156 0.598512 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6381(6) 0.8981(3) 0.3238(3) 0.036(2) Uani 0.556(10) 1 d . . P A 1
H32 H 0.611886 0.911467 0.361092 0.043 Uiso 0.556(10) 1 calc R U P A 1
C33 C 0.5798(9) 0.9417(6) 0.2679(5) 0.0434(12) Uani 0.556(10) 1 d . . P A 1
H33A H 0.604816 0.924935 0.23218 0.065 Uiso 0.556(10) 1 calc R U P A 1
H33B H 0.600165 0.989815 0.273767 0.065 Uiso 0.556(10) 1 calc R U P A 1
H33C H 0.499024 0.936995 0.263629 0.065 Uiso 0.556(10) 1 calc R U P A 1
C34 C 0.7584(14) 0.9150(7) 0.3244(11) 0.0434(12) Uani 0.556(10) 1 d . . P A 1
H34A H 0.804854 0.885106 0.352473 0.065 Uiso 0.556(10) 1 calc R U P A 1
H34B H 0.772084 0.962534 0.336308 0.065 Uiso 0.556(10) 1 calc R U P A 1
H34C H 0.776661 0.908181 0.28497 0.065 Uiso 0.556(10) 1 calc R U P A 1
C32A C 0.6695(6) 0.8847(3) 0.2855(3) 0.023(2) Uani 0.444(10) 1 d . . P A 2
H32A H 0.686377 0.875845 0.245077 0.027 Uiso 0.444(10) 1 calc R U P A 2
C33A C 0.5648(12) 0.9492(8) 0.2875(6) 0.0434(12) Uani 0.444(10) 1 d . . P A 2
H33D H 0.543248 0.968689 0.248035 0.065 Uiso 0.444(10) 1 calc R U P A 2
H33E H 0.594623 0.985134 0.315117 0.065 Uiso 0.444(10) 1 calc R U P A 2
H33F H 0.499678 0.928638 0.300282 0.065 Uiso 0.444(10) 1 calc R U P A 2
C34A C 0.7691(18) 0.9051(9) 0.3291(15) 0.0434(12) Uani 0.444(10) 1 d . . P A 2
H34D H 0.745111 0.92166 0.365176 0.065 Uiso 0.444(10) 1 calc R U P A 2
H34E H 0.809291 0.941356 0.312329 0.065 Uiso 0.444(10) 1 calc R U P A 2
H34F H 0.81804 0.865682 0.338493 0.065 Uiso 0.444(10) 1 calc R U P A 2
C35 C 0.5508(10) 0.7642(6) 0.1476(4) 0.037(3) Uani 0.409(15) 1 d . . P B 1
H35 H 0.512447 0.724668 0.125578 0.045 Uiso 0.409(15) 1 calc R U P B 1
C36 C 0.478(2) 0.833(2) 0.1366(11) 0.073(3) Uani 0.409(15) 1 d . . P B 1
H36A H 0.401417 0.823804 0.141084 0.11 Uiso 0.409(15) 1 calc R U P B 1
H36B H 0.480019 0.850043 0.096629 0.11 Uiso 0.409(15) 1 calc R U P B 1
H36C H 0.509613 0.867858 0.165281 0.11 Uiso 0.409(15) 1 calc R U P B 1
C37 C 0.656(2) 0.7790(14) 0.1295(13) 0.073(3) Uani 0.409(15) 1 d . . P B 1
H37A H 0.711925 0.745934 0.147376 0.11 Uiso 0.409(15) 1 calc R U P B 1
H37B H 0.680246 0.825034 0.142331 0.11 Uiso 0.409(15) 1 calc R U P B 1
H37C H 0.648172 0.776143 0.086481 0.11 Uiso 0.409(15) 1 calc R U P B 1
C35A C 0.5890(7) 0.7985(5) 0.1664(4) 0.040(3) Uani 0.591(15) 1 d . . P B 2
H35A H 0.632107 0.837757 0.186307 0.048 Uiso 0.591(15) 1 calc R U P B 2
C36A C 0.4934(16) 0.8252(15) 0.1285(7) 0.073(3) Uani 0.591(15) 1 d . . P B 2
H36D H 0.450481 0.787572 0.108127 0.11 Uiso 0.591(15) 1 calc R U P B 2
H36E H 0.517419 0.855881 0.099521 0.11 Uiso 0.591(15) 1 calc R U P B 2
H36F H 0.447168 0.850336 0.152142 0.11 Uiso 0.591(15) 1 calc R U P B 2
C37A C 0.6664(17) 0.7595(9) 0.1275(8) 0.073(3) Uani 0.591(15) 1 d . . P B 2
H37D H 0.630126 0.717072 0.112339 0.11 Uiso 0.591(15) 1 calc R U P B 2
H37E H 0.737954 0.748983 0.151973 0.11 Uiso 0.591(15) 1 calc R U P B 2
H37F H 0.678346 0.788465 0.094516 0.11 Uiso 0.591(15) 1 calc R U P B 2
C38 C 0.7596(3) 0.66322(17) 0.29553(14) 0.0278(7) Uani 1 1 d . . . . .
H38 H 0.804873 0.635558 0.327269 0.040(11) Uiso 1 1 calc R . . . .
C39 C 0.7308(3) 0.6175(2) 0.24284(17) 0.0398(9) Uani 1 1 d . . . . .
H39A H 0.692589 0.576898 0.253957 0.061(14) Uiso 1 1 calc R . . . .
H39B H 0.79895 0.603963 0.228658 0.091 Uiso 1 1 calc R U . . .
H39C H 0.682161 0.641976 0.211551 0.044(11) Uiso 1 1 calc R . . . .
C40 C 0.8275(3) 0.7237(2) 0.28550(19) 0.0404(9) Uani 1 1 d . . . . .
H40A H 0.785177 0.752798 0.255177 0.061 Uiso 1 1 calc R U . . .
H40B H 0.896021 0.708744 0.272444 0.061 Uiso 1 1 calc R U . . .
H40C H 0.846089 0.749533 0.32226 0.052(13) Uiso 1 1 calc R . . . .
C41 C 0.8372(3) 0.56737(18) 0.44589(16) 0.0347(8) Uani 1 1 d . . . . .
H41 H 0.82788 0.550334 0.485703 0.042 Uiso 1 1 calc R U . . .
C42 C 0.8570(3) 0.50695(19) 0.4088(2) 0.0468(10) Uani 1 1 d . . . . .
H42A H 0.791749 0.477126 0.403903 0.027(9) Uiso 1 1 calc R . . . .
H42B H 0.922069 0.481734 0.428303 0.041 Uiso 1 1 calc R U . . .
H42C H 0.869911 0.522616 0.370121 0.043(12) Uiso 1 1 calc R . . . .
C43 C 0.9336(3) 0.6181(2) 0.45395(18) 0.0429(9) Uani 1 1 d . . . . .
H43A H 0.944302 0.635508 0.415397 0.064 Uiso 1 1 calc R U . . .
H43B H 1.001516 0.595198 0.472916 0.064 Uiso 1 1 calc R U . . .
H43C H 0.916739 0.655992 0.47869 0.077(17) Uiso 1 1 calc R . . . .
C44 C 0.3565(17) 0.9050(13) 0.3902(11) 0.0510(13) Uani 0.358(11) 1 d D . P C 1
H44 H 0.36982 0.906971 0.348543 0.061 Uiso 0.358(11) 1 calc R U P C 1
C45 C 0.4156(15) 0.9633(7) 0.4221(6) 0.0510(13) Uani 0.358(11) 1 d D . P C 1
H45A H 0.42194 0.956011 0.464683 0.076 Uiso 0.358(11) 1 calc R U P C 1
H45B H 0.374066 1.005326 0.411115 0.076 Uiso 0.358(11) 1 calc R U P C 1
H45C H 0.490003 0.967154 0.411741 0.076 Uiso 0.358(11) 1 calc R U P C 1
C46 C 0.2317(14) 0.9033(7) 0.3888(7) 0.0510(13) Uani 0.358(11) 1 d D . P C 1
H46A H 0.201389 0.860848 0.370312 0.076 Uiso 0.358(11) 1 calc R U P C 1
H46B H 0.197406 0.942171 0.365958 0.076 Uiso 0.358(11) 1 calc R U P C 1
H46C H 0.215842 0.905836 0.429055 0.076 Uiso 0.358(11) 1 calc R U P C 1
C44A C 0.3834(10) 0.9023(7) 0.3878(6) 0.0510(13) Uani 0.642(11) 1 d D . P C 2
H44A H 0.40081 0.898286 0.347032 0.061 Uiso 0.642(11) 1 calc R U P C 2
C45A C 0.4661(8) 0.9529(4) 0.4228(3) 0.0510(13) Uani 0.642(11) 1 d D . P C 2
H45D H 0.450577 0.95698 0.463113 0.076 Uiso 0.642(11) 1 calc R U P C 2
H45E H 0.458004 0.997612 0.403633 0.076 Uiso 0.642(11) 1 calc R U P C 2
H45F H 0.542038 0.936328 0.42393 0.076 Uiso 0.642(11) 1 calc R U P C 2
C46A C 0.2641(8) 0.9276(4) 0.3837(3) 0.0510(13) Uani 0.642(11) 1 d D . P C 2
H46D H 0.213779 0.896696 0.358777 0.076 Uiso 0.642(11) 1 calc R U P C 2
H46E H 0.257948 0.973419 0.366571 0.076 Uiso 0.642(11) 1 calc R U P C 2
H46F H 0.244223 0.929065 0.423237 0.076 Uiso 0.642(11) 1 calc R U P C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O3 1.790(2) . ?
Ti1 O6 1.840(2) . ?
Ti1 O5 1.969(2) . ?
Ti1 O4 2.023(2) . ?
Ti1 O7 2.058(2) . ?
Ti1 O1 2.146(2) . ?
Ti1 Ti4 2.9565(17) . ?
Ti1 Ti3 3.1562(12) . ?
Ti1 Ti2 3.2187(12) . ?
Ti2 O16 1.783(2) . ?
Ti2 O8 1.805(2) . ?
Ti2 O4 2.021(2) . ?
Ti2 O9 2.046(2) . ?
Ti2 O7 2.075(2) . ?
Ti2 O10 2.090(2) . ?
Ti2 Ti4 3.1699(11) . ?
Ti3 O11 1.789(2) . ?
Ti3 O12 1.803(2) . ?
Ti3 O13 2.034(2) . ?
Ti3 O7 2.042(2) . ?
Ti3 O2 2.061(2) . ?
Ti3 O5 2.101(2) . ?
Ti3 Ti4 3.1977(13) . ?
Ti4 O15 1.789(2) . ?
Ti4 O6 1.846(2) . ?
Ti4 O10 1.960(2) . ?
Ti4 O13 2.008(2) . ?
Ti4 O7 2.0560(19) . ?
Ti4 O14 2.171(2) . ?
O1 C1 1.252(3) . ?
O2 C1 1.279(3) . ?
O3 C9 1.420(3) . ?
O4 C12 1.445(3) . ?
O5 C15 1.438(3) . ?
O8 C18 1.430(5) . ?
O9 C21 1.278(3) . ?
O10 C29 1.437(3) . ?
O11 C32 1.394(6) . ?
O11 C32A 1.410(7) . ?
O12 C35A 1.388(7) . ?
O12 C35 1.422(8) . ?
O13 C38 1.446(3) . ?
O14 C21 1.252(4) . ?
O15 C41 1.424(4) . ?
O16 C44A 1.383(14) . ?
O16 C44 1.46(2) . ?
C1 C2 1.502(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.400(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.95 . ?
C4 C5 1.389(5) . ?
C4 H4 0.95 . ?
C5 C6 1.382(5) . ?
C5 C8 1.521(5) . ?
C6 C7 1.372(4) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C10 1.524(4) . ?
C9 C11 1.525(4) . ?
C9 H9 1 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 C14 1.497(5) . ?
C12 C13 1.502(5) . ?
C12 H12 1 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 C16 1.496(5) . ?
C15 C17 1.516(5) . ?
C15 H15 1 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C20 1.452(7) . ?
C18 C19 1.463(7) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.500(4) . ?
C22 C23 1.384(4) . ?
C22 C27 1.395(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.95 . ?
C24 C25 1.385(5) . ?
C24 H24 0.95 . ?
C25 C26 1.384(5) . ?
C25 C28 1.519(5) . ?
C26 C27 1.394(5) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.516(4) . ?
C29 C31 1.518(4) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C34 1.504(19) . ?
C32 C33 1.610(14) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C32A C34A 1.50(2) . ?
C32A C33A 1.806(19) . ?
C32A H32A 1 . ?
C33A H33D 0.98 . ?
C33A H33E 0.98 . ?
C33A H33F 0.98 . ?
C34A H34D 0.98 . ?
C34A H34E 0.98 . ?
C34A H34F 0.98 . ?
C35 C37 1.45(3) . ?
C35 C36 1.62(4) . ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C35A C36A 1.43(2) . ?
C35A C37A 1.60(2) . ?
C35A H35A 1 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C37A H37D 0.98 . ?
C37A H37E 0.98 . ?
C37A H37F 0.98 . ?
C38 C40 1.489(5) . ?
C38 C39 1.503(5) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.504(5) . ?
C41 C43 1.529(5) . ?
C41 H41 1 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 C45 1.48(2) . ?
C44 C46 1.52(2) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C44A C46A 1.527(11) . ?
C44A C45A 1.546(13) . ?
C44A H44A 1 . ?
C45A H45D 0.98 . ?
C45A H45E 0.98 . ?
C45A H45F 0.98 . ?
C46A H46D 0.98 . ?
C46A H46E 0.98 . ?
C46A H46F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ti1 O6 102.57(9) . . ?
O3 Ti1 O5 104.66(9) . . ?
O6 Ti1 O5 93.08(9) . . ?
O3 Ti1 O4 98.46(9) . . ?
O6 Ti1 O4 99.79(9) . . ?
O5 Ti1 O4 150.37(8) . . ?
O3 Ti1 O7 174.25(8) . . ?
O6 Ti1 O7 80.77(8) . . ?
O5 Ti1 O7 79.67(8) . . ?
O4 Ti1 O7 76.26(8) . . ?
O3 Ti1 O1 90.54(9) . . ?
O6 Ti1 O1 166.57(8) . . ?
O5 Ti1 O1 80.58(8) . . ?
O4 Ti1 O1 80.92(8) . . ?
O7 Ti1 O1 86.42(8) . . ?
O3 Ti1 Ti4 139.09(7) . . ?
O6 Ti1 Ti4 36.75(6) . . ?
O5 Ti1 Ti4 86.23(7) . . ?
O4 Ti1 Ti4 88.32(7) . . ?
O7 Ti1 Ti4 44.03(5) . . ?
O1 Ti1 Ti4 130.34(6) . . ?
O3 Ti1 Ti3 144.09(7) . . ?
O6 Ti1 Ti3 90.83(7) . . ?
O5 Ti1 Ti3 40.70(6) . . ?
O4 Ti1 Ti3 112.04(6) . . ?
O7 Ti1 Ti3 39.49(5) . . ?
O1 Ti1 Ti3 76.61(6) . . ?
Ti4 Ti1 Ti3 62.98(3) . . ?
O3 Ti1 Ti2 135.68(7) . . ?
O6 Ti1 Ti2 89.87(7) . . ?
O5 Ti1 Ti2 117.11(6) . . ?
O4 Ti1 Ti2 37.24(6) . . ?
O7 Ti1 Ti2 39.03(5) . . ?
O1 Ti1 Ti2 82.64(6) . . ?
Ti4 Ti1 Ti2 61.60(3) . . ?
Ti3 Ti1 Ti2 76.48(3) . . ?
O16 Ti2 O8 99.31(10) . . ?
O16 Ti2 O4 101.22(9) . . ?
O8 Ti2 O4 99.62(9) . . ?
O16 Ti2 O9 90.32(10) . . ?
O8 Ti2 O9 93.34(10) . . ?
O4 Ti2 O9 160.93(8) . . ?
O16 Ti2 O7 95.16(9) . . ?
O8 Ti2 O7 165.46(9) . . ?
O4 Ti2 O7 75.92(8) . . ?
O9 Ti2 O7 88.07(8) . . ?
O16 Ti2 O10 168.43(10) . . ?
O8 Ti2 O10 89.71(9) . . ?
O4 Ti2 O10 84.26(8) . . ?
O9 Ti2 O10 81.87(9) . . ?
O7 Ti2 O10 76.16(8) . . ?
O16 Ti2 Ti4 132.93(8) . . ?
O8 Ti2 Ti4 126.60(7) . . ?
O4 Ti2 Ti4 82.60(6) . . ?
O9 Ti2 Ti4 78.44(6) . . ?
O7 Ti2 Ti4 39.66(5) . . ?
O10 Ti2 Ti4 37.06(6) . . ?
O16 Ti2 Ti1 101.20(8) . . ?
O8 Ti2 Ti1 135.13(8) . . ?
O4 Ti2 Ti1 37.27(6) . . ?
O9 Ti2 Ti1 125.81(6) . . ?
O7 Ti2 Ti1 38.66(5) . . ?
O10 Ti2 Ti1 76.91(6) . . ?
Ti4 Ti2 Ti1 55.13(3) . . ?
O11 Ti3 O12 97.33(10) . . ?
O11 Ti3 O13 100.25(9) . . ?
O12 Ti3 O13 98.77(9) . . ?
O11 Ti3 O7 95.70(9) . . ?
O12 Ti3 O7 166.71(9) . . ?
O13 Ti3 O7 76.28(8) . . ?
O11 Ti3 O2 91.51(9) . . ?
O12 Ti3 O2 94.45(9) . . ?
O13 Ti3 O2 160.98(8) . . ?
O7 Ti3 O2 87.79(8) . . ?
O11 Ti3 O5 170.19(9) . . ?
O12 Ti3 O5 90.32(9) . . ?
O13 Ti3 O5 84.56(8) . . ?
O7 Ti3 O5 77.02(8) . . ?
O2 Ti3 O5 81.75(8) . . ?
O11 Ti3 Ti1 134.00(7) . . ?
O12 Ti3 Ti1 127.89(7) . . ?
O13 Ti3 Ti1 82.60(6) . . ?
O7 Ti3 Ti1 39.85(5) . . ?
O2 Ti3 Ti1 78.49(6) . . ?
O5 Ti3 Ti1 37.67(6) . . ?
O11 Ti3 Ti4 100.54(8) . . ?
O12 Ti3 Ti4 134.90(7) . . ?
O13 Ti3 Ti4 37.41(6) . . ?
O7 Ti3 Ti4 38.87(5) . . ?
O2 Ti3 Ti4 125.84(6) . . ?
O5 Ti3 Ti4 78.03(6) . . ?
Ti1 Ti3 Ti4 55.46(3) . . ?
O15 Ti4 O6 102.72(10) . . ?
O15 Ti4 O10 103.28(10) . . ?
O6 Ti4 O10 93.06(9) . . ?
O15 Ti4 O13 99.74(10) . . ?
O6 Ti4 O13 98.81(9) . . ?
O10 Ti4 O13 151.04(9) . . ?
O15 Ti4 O7 175.41(9) . . ?
O6 Ti4 O7 80.67(9) . . ?
O10 Ti4 O7 79.48(8) . . ?
O13 Ti4 O7 76.54(8) . . ?
O15 Ti4 O14 90.19(9) . . ?
O6 Ti4 O14 166.70(8) . . ?
O10 Ti4 O14 80.74(8) . . ?
O13 Ti4 O14 81.85(8) . . ?
O7 Ti4 O14 86.61(8) . . ?
O15 Ti4 Ti1 139.26(7) . . ?
O6 Ti4 Ti1 36.59(6) . . ?
O10 Ti4 Ti1 85.54(7) . . ?
O13 Ti4 Ti1 88.42(7) . . ?
O7 Ti4 Ti1 44.08(5) . . ?
O14 Ti4 Ti1 130.55(6) . . ?
O15 Ti4 Ti2 141.94(7) . . ?
O6 Ti4 Ti2 91.27(7) . . ?
O10 Ti4 Ti2 39.99(6) . . ?
O13 Ti4 Ti2 113.00(6) . . ?
O7 Ti4 Ti2 40.10(5) . . ?
O14 Ti4 Ti2 76.39(6) . . ?
Ti1 Ti4 Ti2 63.28(3) . . ?
O15 Ti4 Ti3 137.68(8) . . ?
O6 Ti4 Ti3 89.42(7) . . ?
O10 Ti4 Ti3 116.55(6) . . ?
O13 Ti4 Ti3 37.98(6) . . ?
O7 Ti4 Ti3 38.57(6) . . ?
O14 Ti4 Ti3 82.97(6) . . ?
Ti1 Ti4 Ti3 61.56(3) . . ?
Ti2 Ti4 Ti3 76.59(3) . . ?
C1 O1 Ti1 128.94(18) . . ?
C1 O2 Ti3 129.83(18) . . ?
C9 O3 Ti1 167.92(18) . . ?
C12 O4 Ti2 128.83(17) . . ?
C12 O4 Ti1 124.57(17) . . ?
Ti2 O4 Ti1 105.49(9) . . ?
C15 O5 Ti1 132.13(18) . . ?
C15 O5 Ti3 126.20(17) . . ?
Ti1 O5 Ti3 101.63(9) . . ?
Ti1 O6 Ti4 106.66(10) . . ?
Ti3 O7 Ti4 102.56(9) . . ?
Ti3 O7 Ti1 100.66(8) . . ?
Ti4 O7 Ti1 91.89(8) . . ?
Ti3 O7 Ti2 146.85(10) . . ?
Ti4 O7 Ti2 100.24(8) . . ?
Ti1 O7 Ti2 102.31(8) . . ?
C18 O8 Ti2 139.6(3) . . ?
C21 O9 Ti2 130.42(19) . . ?
C29 O10 Ti4 130.42(18) . . ?
C29 O10 Ti2 126.59(18) . . ?
Ti4 O10 Ti2 102.94(9) . . ?
C32 O11 Ti3 163.2(3) . . ?
C32A O11 Ti3 140.7(4) . . ?
C35A O12 Ti3 142.1(5) . . ?
C35 O12 Ti3 164.0(5) . . ?
C38 O13 Ti4 124.30(18) . . ?
C38 O13 Ti3 130.40(18) . . ?
Ti4 O13 Ti3 104.61(9) . . ?
C21 O14 Ti4 127.72(19) . . ?
C41 O15 Ti4 167.6(2) . . ?
C44A O16 Ti2 157.9(5) . . ?
C44 O16 Ti2 170.9(10) . . ?
O1 C1 O2 125.4(3) . . ?
O1 C1 C2 117.7(2) . . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 122.0(3) . . ?
C7 C2 C1 119.8(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C8 121.1(3) . . ?
C4 C5 C8 120.2(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 110.0(2) . . ?
O3 C9 C11 110.6(2) . . ?
C10 C9 C11 111.7(3) . . ?
O3 C9 H9 108.2 . . ?
C10 C9 H9 108.2 . . ?
C11 C9 H9 108.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C14 111.3(3) . . ?
O4 C12 C13 110.1(2) . . ?
C14 C12 C13 114.1(3) . . ?
O4 C12 H12 107 . . ?
C14 C12 H12 107 . . ?
C13 C12 H12 107 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 110.8(3) . . ?
O5 C15 C17 110.1(3) . . ?
C16 C15 C17 112.6(3) . . ?
O5 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 C20 110.6(5) . . ?
O8 C18 C19 112.3(4) . . ?
C20 C18 C19 115.9(5) . . ?
O8 C18 H18 105.7 . . ?
C20 C18 H18 105.7 . . ?
C19 C18 H18 105.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O14 C21 O9 125.7(3) . . ?
O14 C21 C22 118.3(3) . . ?
O9 C21 C22 116.1(2) . . ?
C23 C22 C27 118.2(3) . . ?
C23 C22 C21 121.2(3) . . ?
C27 C22 C21 120.5(3) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 C28 120.5(3) . . ?
C24 C25 C28 120.7(3) . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C22 C27 H27 119.8 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O10 C29 C30 110.2(3) . . ?
O10 C29 C31 109.8(3) . . ?
C30 C29 C31 113.6(3) . . ?
O10 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C32 C34 112.2(9) . . ?
O11 C32 C33 104.7(6) . . ?
C34 C32 C33 101.1(8) . . ?
O11 C32 H32 112.7 . . ?
C34 C32 H32 112.7 . . ?
C33 C32 H32 112.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C32A C34A 109.9(10) . . ?
O11 C32A C33A 97.5(6) . . ?
C34A C32A C33A 107.1(13) . . ?
O11 C32A H32A 113.6 . . ?
C34A C32A H32A 113.6 . . ?
C33A C32A H32A 113.6 . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O12 C35 C37 111.0(13) . . ?
O12 C35 C36 103.5(11) . . ?
C37 C35 C36 106.0(16) . . ?
O12 C35 H35 111.9 . . ?
C37 C35 H35 111.9 . . ?
C36 C35 H35 111.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O12 C35A C36A 113.9(9) . . ?
O12 C35A C37A 109.1(8) . . ?
C36A C35A C37A 109.4(12) . . ?
O12 C35A H35A 108.1 . . ?
C36A C35A H35A 108.1 . . ?
C37A C35A H35A 108.1 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
O13 C38 C40 110.6(3) . . ?
O13 C38 C39 110.4(3) . . ?
C40 C38 C39 114.4(3) . . ?
O13 C38 H38 107 . . ?
C40 C38 H38 107 . . ?
C39 C38 H38 107 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 C42 109.7(3) . . ?
O15 C41 C43 110.0(3) . . ?
C42 C41 C43 112.9(3) . . ?
O15 C41 H41 108 . . ?
C42 C41 H41 108 . . ?
C43 C41 H41 108 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C44 C45 113.0(14) . . ?
O16 C44 C46 105(2) . . ?
C45 C44 C46 115.6(14) . . ?
O16 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O16 C44A C46A 111.2(10) . . ?
O16 C44A C45A 109.2(8) . . ?
C46A C44A C45A 110.9(7) . . ?
O16 C44A H44A 108.5 . . ?
C46A C44A H44A 108.5 . . ?
C45A C44A H44A 108.5 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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
O6 Ti1 O3 C9 -18E1(10) . . . . ?
O5 Ti1 O3 C9 -83.2(9) . . . . ?
O4 Ti1 O3 C9 78.1(9) . . . . ?
O1 Ti1 O3 C9 -2.8(9) . . . . ?
Ti4 Ti1 O3 C9 175.4(9) . . . . ?
Ti3 Ti1 O3 C9 -70.3(9) . . . . ?
Ti2 Ti1 O3 C9 77.2(9) . . . . ?
O3 Ti1 O6 Ti4 -174.73(10) . . . . ?
O5 Ti1 O6 Ti4 79.51(10) . . . . ?
O4 Ti1 O6 Ti4 -73.70(10) . . . . ?
O7 Ti1 O6 Ti4 0.50(9) . . . . ?
O1 Ti1 O6 Ti4 18.2(4) . . . . ?
Ti3 Ti1 O6 Ti4 38.85(9) . . . . ?
Ti2 Ti1 O6 Ti4 -37.63(8) . . . . ?
O15 Ti4 O6 Ti1 -177.34(10) . . . . ?
O10 Ti4 O6 Ti1 78.30(10) . . . . ?
O13 Ti4 O6 Ti1 -75.19(11) . . . . ?
O7 Ti4 O6 Ti1 -0.50(9) . . . . ?
O14 Ti4 O6 Ti1 16.6(4) . . . . ?
Ti2 Ti4 O6 Ti1 38.32(9) . . . . ?
Ti3 Ti4 O6 Ti1 -38.25(8) . . . . ?
O16 Ti2 O8 C18 -47.1(4) . . . . ?
O4 Ti2 O8 C18 -150.3(4) . . . . ?
O9 Ti2 O8 C18 43.8(4) . . . . ?
O7 Ti2 O8 C18 139.0(4) . . . . ?
O10 Ti2 O8 C18 125.6(4) . . . . ?
Ti4 Ti2 O8 C18 121.8(4) . . . . ?
Ti1 Ti2 O8 C18 -163.4(4) . . . . ?
O12 Ti3 O11 C32 100.2(13) . . . . ?
O13 Ti3 O11 C32 -159.5(13) . . . . ?
O7 Ti3 O11 C32 -82.4(13) . . . . ?
O2 Ti3 O11 C32 5.5(13) . . . . ?
Ti1 Ti3 O11 C32 -69.9(13) . . . . ?
Ti4 Ti3 O11 C32 -121.4(13) . . . . ?
O12 Ti3 O11 C32A 3.1(5) . . . . ?
O13 Ti3 O11 C32A 103.4(5) . . . . ?
O7 Ti3 O11 C32A -179.5(5) . . . . ?
O2 Ti3 O11 C32A -91.6(5) . . . . ?
Ti1 Ti3 O11 C32A -167.0(5) . . . . ?
Ti4 Ti3 O11 C32A 141.5(5) . . . . ?
O11 Ti3 O12 C35A -20.8(6) . . . . ?
O13 Ti3 O12 C35A -122.4(6) . . . . ?
O7 Ti3 O12 C35A 170.5(6) . . . . ?
O2 Ti3 O12 C35A 71.3(6) . . . . ?
O5 Ti3 O12 C35A 153.0(6) . . . . ?
Ti1 Ti3 O12 C35A 150.1(6) . . . . ?
Ti4 Ti3 O12 C35A -133.7(6) . . . . ?
O11 Ti3 O12 C35 -97(2) . . . . ?
O13 Ti3 O12 C35 162(2) . . . . ?
O7 Ti3 O12 C35 95(2) . . . . ?
O2 Ti3 O12 C35 -5(2) . . . . ?
O5 Ti3 O12 C35 77(2) . . . . ?
Ti1 Ti3 O12 C35 74(2) . . . . ?
Ti4 Ti3 O12 C35 150(2) . . . . ?
O6 Ti4 O15 C41 -161.7(10) . . . . ?
O10 Ti4 O15 C41 -65.4(10) . . . . ?
O13 Ti4 O15 C41 96.9(10) . . . . ?
O14 Ti4 O15 C41 15.1(10) . . . . ?
Ti1 Ti4 O15 C41 -164.1(10) . . . . ?
Ti2 Ti4 O15 C41 -52.7(10) . . . . ?
Ti3 Ti4 O15 C41 94.8(10) . . . . ?
O8 Ti2 O16 C44A 113.8(15) . . . . ?
O4 Ti2 O16 C44A -144.4(15) . . . . ?
O9 Ti2 O16 C44A 20.3(15) . . . . ?
O7 Ti2 O16 C44A -67.7(15) . . . . ?
O10 Ti2 O16 C44A -27.0(16) . . . . ?
Ti4 Ti2 O16 C44A -54.1(15) . . . . ?
Ti1 Ti2 O16 C44A -106.4(15) . . . . ?
Ti1 O1 C1 O2 -10.1(4) . . . . ?
Ti1 O1 C1 C2 169.25(17) . . . . ?
Ti3 O2 C1 O1 10.7(4) . . . . ?
Ti3 O2 C1 C2 -168.64(18) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
O2 C1 C2 C3 -2.9(4) . . . . ?
O1 C1 C2 C7 -2.3(4) . . . . ?
O2 C1 C2 C7 177.1(3) . . . . ?
C7 C2 C3 C4 -1.9(5) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C5 C8 -176.3(3) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C8 C5 C6 C7 176.5(4) . . . . ?
C5 C6 C7 C2 -0.5(6) . . . . ?
C3 C2 C7 C6 2.1(5) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
Ti1 O3 C9 C10 -128.2(8) . . . . ?
Ti1 O3 C9 C11 -4.4(10) . . . . ?
Ti2 O4 C12 C14 47.9(3) . . . . ?
Ti1 O4 C12 C14 -118.2(3) . . . . ?
Ti2 O4 C12 C13 -79.7(3) . . . . ?
Ti1 O4 C12 C13 114.2(3) . . . . ?
Ti1 O5 C15 C16 -49.0(4) . . . . ?
Ti3 O5 C15 C16 133.8(2) . . . . ?
Ti1 O5 C15 C17 76.3(3) . . . . ?
Ti3 O5 C15 C17 -101.0(3) . . . . ?
Ti2 O8 C18 C20 -141.8(4) . . . . ?
Ti2 O8 C18 C19 87.0(6) . . . . ?
Ti4 O14 C21 O9 -14.6(4) . . . . ?
Ti4 O14 C21 C22 163.94(18) . . . . ?
Ti2 O9 C21 O14 15.1(4) . . . . ?
Ti2 O9 C21 C22 -163.55(19) . . . . ?
O14 C21 C22 C23 -174.7(3) . . . . ?
O9 C21 C22 C23 4.0(4) . . . . ?
O14 C21 C22 C27 2.7(4) . . . . ?
O9 C21 C22 C27 -178.6(3) . . . . ?
C27 C22 C23 C24 -2.1(5) . . . . ?
C21 C22 C23 C24 175.3(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C23 C24 C25 C28 -175.8(3) . . . . ?
C24 C25 C26 C27 -1.9(6) . . . . ?
C28 C25 C26 C27 175.3(4) . . . . ?
C25 C26 C27 C22 0.4(6) . . . . ?
C23 C22 C27 C26 1.6(5) . . . . ?
C21 C22 C27 C26 -175.8(3) . . . . ?
Ti4 O10 C29 C30 -47.3(3) . . . . ?
Ti2 O10 C29 C30 129.8(2) . . . . ?
Ti4 O10 C29 C31 78.5(3) . . . . ?
Ti2 O10 C29 C31 -104.4(3) . . . . ?
Ti3 O11 C32 C34 -164.4(13) . . . . ?
Ti3 O11 C32 C33 -55.6(17) . . . . ?
Ti3 O11 C32A C34A -141.4(14) . . . . ?
Ti3 O11 C32A C33A 107.3(7) . . . . ?
Ti3 O12 C35 C37 147.3(17) . . . . ?
Ti3 O12 C35 C36 34(3) . . . . ?
Ti3 O12 C35A C36A -93.8(16) . . . . ?
Ti3 O12 C35A C37A 143.7(9) . . . . ?
Ti4 O13 C38 C40 -117.0(3) . . . . ?
Ti3 O13 C38 C40 52.0(4) . . . . ?
Ti4 O13 C38 C39 115.4(3) . . . . ?
Ti3 O13 C38 C39 -75.7(3) . . . . ?
Ti4 O15 C41 C42 -154.7(9) . . . . ?
Ti4 O15 C41 C43 -29.9(12) . . . . ?
Ti2 O16 C44A C46A -175.2(8) . . . . ?
Ti2 O16 C44A C45A -52.6(18) . . . . ?

# END of CIF
####################################################################### 
# 
# 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_III
_database_code_depnum_ccdc_archive 'CCDC 2036337'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk' 'Gdansk University of Technology '
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C96 H96 O24 Ti6'
_chemical_formula_sum            'C96 H96 O24 Ti6'
_chemical_formula_weight         1921.12

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'



_cell_length_a                   12.1900(15)
_cell_length_b                   13.515(2)
_cell_length_c                   15.260(3)
_cell_angle_alpha                107.574(13)
_cell_angle_beta                 92.097(13)
_cell_angle_gamma                105.434(11)
_cell_volume                     2291.4(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    20777
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      29.52
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 2 0.082
-4 1 -1 0.135
0 2 -1 0.085
4 -1 1 0.221
0 0 1 0.091
-2 1 1 0.136
-2 1 -1 0.138
0 0 -1 0.105
4 -2 1 0.212
3 -2 -2 0.185


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_T_max  0.9317

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_number            16107
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.981
_reflns_Friedel_coverage         0
_reflns_number_total             8379
_reflns_number_gt                7358
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.7446P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8379
_refine_ls_number_parameters     652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C1 C 0.23387(18) 0.24359(18) 0.29953(15) 0.0186(4) Uani 1 1 d . . . . .
C2 C 0.15286(18) 0.15938(18) 0.21495(15) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.072915 0.154332 0.230273 0.024 Uiso 1 1 calc R U . . .
C3 C 0.16779(19) 0.04724(18) 0.19731(16) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.1256(2) -0.0111(2) 0.25583(19) 0.0323(6) Uani 1 1 d . . . . .
H4 H 0.0854 0.018548 0.304385 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1413(3) -0.1124(2) 0.2447(2) 0.0427(7) Uani 1 1 d . . . . .
H5 H 0.112576 -0.150659 0.285922 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1978(3) -0.1570(2) 0.1744(2) 0.0435(7) Uani 1 1 d . . . . .
H6 H 0.208047 -0.226292 0.166493 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2398(3) -0.1005(2) 0.1153(2) 0.0441(7) Uani 1 1 d . . . . .
H7 H 0.278852 -0.131371 0.066325 0.053 Uiso 1 1 calc R U . . .
C8 C 0.2254(2) 0.0016(2) 0.12665(18) 0.0326(6) Uani 1 1 d . . . . .
H8 H 0.255308 0.039936 0.085739 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1642(2) 0.19937(18) 0.13120(15) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.2615(2) 0.2769(2) 0.12424(18) 0.0316(6) Uani 1 1 d . . . . .
H10 H 0.324452 0.30571 0.172087 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2670(3) 0.3125(3) 0.0473(2) 0.0423(7) Uani 1 1 d . . . . .
H11 H 0.333716 0.365692 0.043234 0.051 Uiso 1 1 calc R U . . .
C12 C 0.1762(3) 0.2710(3) -0.02309(19) 0.0433(7) Uani 1 1 d . . . . .
H12 H 0.179963 0.296358 -0.074905 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0797(3) 0.1922(2) -0.01751(18) 0.0385(7) Uani 1 1 d . . . . .
H13 H 0.017607 0.162601 -0.066165 0.046 Uiso 1 1 calc R U . . .
C14 C 0.0734(2) 0.1563(2) 0.05909(17) 0.0290(5) Uani 1 1 d . . . . .
H14 H 0.006983 0.102215 0.062424 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5754(2) 0.2953(2) 0.24492(17) 0.0288(6) Uani 1 1 d . . . . .
C16 C 0.5883(2) 0.2163(2) 0.15121(19) 0.0206(9) Uani 0.798(8) 1 d . . P A 1
H16 H 0.512423 0.160235 0.126822 0.025 Uiso 0.798(8) 1 calc R U P A 1
C16A C 0.6749(10) 0.2679(10) 0.1736(7) 0.022(4) Uani 0.202(8) 1 d . . P A 2
H16A H 0.7524 0.321495 0.197092 0.027 Uiso 0.202(8) 1 calc R U P A 2
C17 C 0.6191(2) 0.2763(2) 0.07972(16) 0.0317(6) Uani 1 1 d . . . . .
C18 C 0.5320(3) 0.2410(3) 0.0069(3) 0.0594(9) Uani 1 1 d . . . . .
H18 H 0.464741 0.184191 0.003475 0.071 Uiso 1 1 calc R U . . .
C19 C 0.5457(4) 0.2919(5) -0.0627(3) 0.0876(16) Uani 1 1 d . . . . .
H19 H 0.488133 0.27013 -0.114002 0.105 Uiso 1 1 calc R U . . .
C20 C 0.6490(4) 0.3769(4) -0.0528(3) 0.0707(12) Uani 1 1 d . . . . .
H20 H 0.658559 0.417164 -0.09483 0.085 Uiso 1 1 calc R U . . .
C21 C 0.7314(4) 0.3992(3) 0.0154(3) 0.0659(11) Uani 1 1 d . . . . .
H21 H 0.802888 0.450733 0.018095 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7163(3) 0.3504(3) 0.0809(2) 0.0551(9) Uani 1 1 d . . . . .
H22 H 0.776894 0.369585 0.129348 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6749(2) 0.15871(19) 0.16628(16) 0.0221(5) Uani 1 1 d . . . . .
C25 C 0.7460(3) 0.0026(2) 0.1258(2) 0.0440(7) Uani 1 1 d . . . . .
H25 H 0.739142 -0.068495 0.085676 0.053 Uiso 0.797(4) 1 calc R U P A 1
H25A H 0.807011 -0.023889 0.10113 0.053 Uiso 0.203(4) 1 calc R U P A 2
C24 C 0.6649(3) 0.0553(3) 0.1108(2) 0.0332(8) Uani 0.797(4) 1 d . . P A 1
H24 H 0.603159 0.018853 0.062066 0.04 Uiso 0.797(4) 1 calc R U P A 1
C26 C 0.8318(3) 0.0502(3) 0.1946(2) 0.0323(8) Uani 0.797(4) 1 d . . P A 1
H26 H 0.88438 0.012614 0.204192 0.039 Uiso 0.797(4) 1 calc R U P A 1
C27 C 0.8446(3) 0.1549(3) 0.2526(2) 0.0336(8) Uani 0.797(4) 1 d . . P A 1
H27 H 0.906111 0.189072 0.301683 0.04 Uiso 0.797(4) 1 calc R U P A 1
C28 C 0.7674(3) 0.2096(3) 0.2387(2) 0.0291(7) Uani 0.797(4) 1 d . . P A 1
H28 H 0.776776 0.281543 0.278062 0.035 Uiso 0.797(4) 1 calc R U P A 1
C24A C 0.5645(12) 0.0717(12) 0.1544(9) 0.036(3) Uani 0.203(4) 1 d . . P A 2
H24A H 0.494048 0.089374 0.156603 0.044 Uiso 0.203(4) 1 calc R U P A 2
C26A C 0.6648(16) -0.0646(13) 0.1316(12) 0.052(5) Uani 0.203(4) 1 d . . P A 2
H26A H 0.668404 -0.134251 0.130704 0.063 Uiso 0.203(4) 1 calc R U P A 2
C27A C 0.7686(13) 0.1224(12) 0.1507(9) 0.036(3) Uani 0.203(4) 1 d . . P A 2
H27A H 0.843266 0.169977 0.15532 0.044 Uiso 0.203(4) 1 calc R U P A 2
C28A C 0.5643(14) -0.0360(11) 0.1400(11) 0.044(4) Uani 0.203(4) 1 d . . P A 2
H28A H 0.494072 -0.089762 0.135883 0.053 Uiso 0.203(4) 1 calc R U P A 2
C29 C 0.4226(4) 0.0989(3) 0.4524(3) 0.0703(13) Uani 1 1 d . . . . .
H29A H 0.339038 0.084697 0.454994 0.084 Uiso 1 1 calc R U . . .
H29B H 0.456267 0.083956 0.505332 0.084 Uiso 1 1 calc R U . . .
C30 C 0.4426(5) 0.0254(3) 0.3650(3) 0.0908(18) Uani 1 1 d . . . . .
H30A H 0.40842 0.039316 0.312386 0.136 Uiso 1 1 calc R U . . .
H30B H 0.407222 -0.050038 0.361585 0.136 Uiso 1 1 calc R U . . .
H30C H 0.525248 0.038084 0.362828 0.136 Uiso 1 1 calc R U . . .
C31 C 0.85244(18) 0.55700(18) 0.43812(15) 0.0188(4) Uani 1 1 d . . . . .
C32 C 0.97789(18) 0.58588(18) 0.42028(15) 0.0190(4) Uani 1 1 d . . . . .
H32 H 1.016846 0.544502 0.448749 0.023 Uiso 1 1 calc R U . . .
C33 C 1.0355(2) 0.7063(2) 0.47084(17) 0.0320(6) Uani 1 1 d . . . . .
C34 C 0.9761(3) 0.7823(3) 0.4924(2) 0.0417(7) Uani 1 1 d . . . . .
H34 H 0.894691 0.757296 0.480859 0.05 Uiso 0.748(11) 1 calc R U P B 1
C35 C 1.0278(9) 0.8929(6) 0.5300(5) 0.0537(19) Uani 0.748(11) 1 d . . P B 1
H35 H 0.98296 0.942007 0.544754 0.064 Uiso 0.748(11) 1 calc R U P B 1
C36 C 1.1437(7) 0.9295(4) 0.5452(4) 0.068(2) Uani 0.748(11) 1 d . . P B 1
H36 H 1.181018 1.005192 0.569973 0.082 Uiso 0.748(11) 1 calc R U P B 1
C37 C 1.2084(5) 0.8564(4) 0.5245(4) 0.065(2) Uani 0.748(11) 1 d . . P B 1
H37 H 1.289746 0.881496 0.536702 0.078 Uiso 0.748(11) 1 calc R U P B 1
C38 C 1.1522(4) 0.7462(4) 0.4857(4) 0.0389(12) Uani 0.748(11) 1 d . . P B 1
H38 H 1.196723 0.696948 0.46903 0.047 Uiso 0.748(11) 1 calc R U P B 1
C35A C 1.056(3) 0.886(2) 0.5531(17) 0.0537(19) Uani 0.252(11) 1 d . . P B 2
H35A H 1.028319 0.947748 0.565636 0.064 Uiso 0.252(11) 1 calc R U P B 2
C36A C 1.1636(13) 0.9035(12) 0.5930(15) 0.058(5) Uani 0.252(11) 1 d . . P B 2
H36A H 1.206608 0.975212 0.628847 0.069 Uiso 0.252(11) 1 calc R U P B 2
C37A C 1.2134(13) 0.8197(12) 0.5831(13) 0.061(6) Uani 0.252(11) 1 d . . P B 2
H37A H 1.286567 0.832944 0.615516 0.073 Uiso 0.252(11) 1 calc R U P B 2
C38A C 1.1548(10) 0.7182(11) 0.5257(12) 0.033(3) Uani 0.252(11) 1 d . . P B 2
H38A H 1.183545 0.657891 0.518807 0.04 Uiso 0.252(11) 1 calc R U P B 2
C39 C 0.99127(17) 0.55224(18) 0.31732(15) 0.0176(4) Uani 1 1 d . . . . .
C40 C 0.9820(2) 0.6166(2) 0.26292(16) 0.0250(5) Uani 1 1 d . . . . .
H40 H 0.965137 0.683163 0.289772 0.03 Uiso 1 1 calc R U . . .
C41 C 0.9971(2) 0.5844(2) 0.16977(17) 0.0296(5) Uani 1 1 d . . . . .
H41 H 0.991637 0.629424 0.133518 0.036 Uiso 1 1 calc R U . . .
C42 C 1.0203(2) 0.4866(2) 0.12980(17) 0.0298(5) Uani 1 1 d . . . . .
H42 H 1.030523 0.464293 0.066124 0.036 Uiso 1 1 calc R U . . .
C43 C 1.0284(2) 0.4217(2) 0.18307(17) 0.0292(5) Uani 1 1 d . . . . .
H43 H 1.043348 0.354261 0.155651 0.035 Uiso 1 1 calc R U . . .
C44 C 1.01472(18) 0.45440(19) 0.27638(16) 0.0212(5) Uani 1 1 d . . . . .
H44 H 1.021453 0.409634 0.312564 0.025 Uiso 1 1 calc R U . . .
C45 C 0.6856(2) 0.4016(2) 0.71216(16) 0.0259(5) Uani 1 1 d . . . . .
H45A H 0.632038 0.435771 0.748577 0.031 Uiso 1 1 calc R U . . .
H45B H 0.758522 0.422135 0.753047 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6353(3) 0.2804(2) 0.6797(2) 0.0498(8) Uani 1 1 d . . . . .
H46A H 0.563369 0.260054 0.6389 0.075 Uiso 1 1 calc R U . . .
H46B H 0.620074 0.255693 0.733406 0.075 Uiso 1 1 calc R U . . .
H46C H 0.689571 0.246493 0.645746 0.075 Uiso 1 1 calc R U . . .
C47 C 0.3455(3) 0.3534(3) 0.7581(2) 0.0576(9) Uani 1 1 d . . . . .
H47A H 0.289135 0.393151 0.780549 0.069 Uiso 1 1 calc R U . . .
H47B H 0.402289 0.366856 0.811609 0.069 Uiso 1 1 calc R U . . .
C48 C 0.2867(4) 0.2376(3) 0.7197(3) 0.0700(11) Uani 1 1 d . . . . .
H48A H 0.222043 0.225492 0.673795 0.105 Uiso 1 1 calc R U . . .
H48B H 0.258278 0.209948 0.769534 0.105 Uiso 1 1 calc R U . . .
H48C H 0.340337 0.199369 0.689813 0.105 Uiso 1 1 calc R U . . .
O1 O 0.31553(14) 0.21867(13) 0.33042(11) 0.0259(4) Uani 1 1 d . . . . .
O2 O 0.21323(12) 0.33356(12) 0.33185(10) 0.0180(3) Uani 1 1 d . . . . .
O3 O 0.52260(16) 0.24965(14) 0.29632(11) 0.0281(4) Uani 1 1 d . . . . .
O4 O 0.61407(14) 0.39758(15) 0.26205(11) 0.0261(4) Uani 1 1 d . . . . .
O5 O 0.47148(14) 0.20873(13) 0.46039(11) 0.0244(3) Uani 1 1 d . . . . .
O6 O 0.60989(12) 0.41748(12) 0.45812(10) 0.0157(3) Uani 1 1 d . . . . .
O7 O 0.83373(12) 0.54252(13) 0.51522(10) 0.0183(3) Uani 1 1 d . . . . .
O8 O 0.77656(13) 0.55186(15) 0.37753(11) 0.0250(4) Uani 1 1 d . . . . .
O9 O 0.70638(12) 0.44059(12) 0.63602(10) 0.0184(3) Uani 1 1 d . . . . .
O10 O 0.55582(12) 0.55713(12) 0.63347(9) 0.0154(3) Uani 1 1 d . . . . .
O11 O 0.40241(14) 0.39259(15) 0.68996(12) 0.0273(4) Uani 1 1 d . . . . .
O12 O 0.37092(12) 0.38069(12) 0.50098(10) 0.0164(3) Uani 1 1 d . . . . .
Ti1 Ti 0.46367(3) 0.31519(3) 0.41815(3) 0.01610(10) Uani 1 1 d . . . . .
Ti2 Ti 0.68311(3) 0.52454(3) 0.57316(2) 0.01314(10) Uani 1 1 d . . . . .
Ti3 Ti 0.40008(3) 0.47942(3) 0.62353(3) 0.01584(10) Uani 1 1 d . . . . .
H34A H 0.925(9) 0.769(10) 0.466(8) 0.019 Uiso 0.252(11) 1 d . U P B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.251(3) . ?
C1 O2 1.263(3) . ?
C1 C2 1.536(3) . ?
C2 C3 1.519(3) . ?
C2 C9 1.528(3) . ?
C2 H2 1 . ?
C3 C8 1.386(3) . ?
C3 C4 1.388(4) . ?
C4 C5 1.392(4) . ?
C4 H4 0.95 . ?
C5 C6 1.368(5) . ?
C5 H5 0.95 . ?
C6 C7 1.379(5) . ?
C6 H6 0.95 . ?
C7 C8 1.397(4) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.389(4) . ?
C9 C14 1.399(3) . ?
C10 C11 1.394(4) . ?
C10 H10 0.95 . ?
C11 C12 1.383(4) . ?
C11 H11 0.95 . ?
C12 C13 1.386(5) . ?
C12 H12 0.95 . ?
C13 C14 1.392(4) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 O3 1.236(3) . ?
C15 O4 1.276(3) . ?
C15 C16 1.547(3) . ?
C15 C16A 1.699(11) . ?
C16 C23 1.517(4) . ?
C16 C17 1.545(4) . ?
C16 H16 1 . ?
C16A C23 1.446(12) . ?
C16A C17 1.610(11) . ?
C16A H16A 1 . ?
C17 C22 1.328(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.422(6) . ?
C18 H18 0.95 . ?
C19 C20 1.428(7) . ?
C19 H19 0.95 . ?
C20 C21 1.325(6) . ?
C20 H20 0.95 . ?
C21 C22 1.347(5) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 C27A 1.361(13) . ?
C23 C24 1.368(4) . ?
C23 C28 1.416(4) . ?
C23 C24A 1.496(14) . ?
C25 C26A 1.179(17) . ?
C25 C26 1.328(5) . ?
C25 C24 1.413(4) . ?
C25 C27A 1.491(15) . ?
C25 H25 0.95 . ?
C25 H25A 0.95 . ?
C24 H24 0.95 . ?
C26 C27 1.387(5) . ?
C26 H26 0.95 . ?
C27 C28 1.388(4) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C24A C28A 1.40(2) . ?
C24A H24A 0.95 . ?
C26A C28A 1.38(2) . ?
C26A H26A 0.95 . ?
C27A H27A 0.95 . ?
C28A H28A 0.95 . ?
C29 O5 1.410(3) . ?
C29 C30 1.476(6) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 O8 1.257(3) . ?
C31 O7 1.269(3) . ?
C31 C32 1.530(3) . ?
C32 C39 1.526(3) . ?
C32 C33 1.526(3) . ?
C32 H32 1 . ?
C33 C38 1.364(5) . ?
C33 C34 1.378(4) . ?
C33 C38A 1.595(13) . ?
C34 C35 1.384(9) . ?
C34 C35A 1.48(3) . ?
C34 H34 0.95 . ?
C34 H34A 0.68(11) . ?
C35 C36 1.352(12) . ?
C35 H35 0.95 . ?
C36 C37 1.394(9) . ?
C36 H36 0.95 . ?
C37 C38 1.390(7) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C35A C36A 1.36(3) . ?
C35A H35A 0.95 . ?
C36A C37A 1.39(2) . ?
C36A H36A 0.95 . ?
C37A C38A 1.366(18) . ?
C37A H37A 0.95 . ?
C38A H38A 0.95 . ?
C39 C44 1.391(3) . ?
C39 C40 1.392(3) . ?
C40 C41 1.390(3) . ?
C40 H40 0.95 . ?
C41 C42 1.387(4) . ?
C41 H41 0.95 . ?
C42 C43 1.382(4) . ?
C42 H42 0.95 . ?
C43 C44 1.388(3) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 O9 1.418(3) . ?
C45 C46 1.503(4) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 O11 1.426(3) . ?
C47 C48 1.458(5) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
O1 Ti1 2.0663(17) . ?
O2 Ti2 2.0672(16) 2_666 ?
O3 Ti1 2.0490(17) . ?
O4 Ti3 2.0648(17) 2_666 ?
O5 Ti1 1.7672(16) . ?
O6 Ti1 1.8868(15) . ?
O6 Ti2 1.9068(15) . ?
O6 Ti3 2.1530(15) 2_666 ?
O7 Ti2 2.0550(15) . ?
O8 Ti3 2.0795(16) 2_666 ?
O9 Ti2 1.7596(15) . ?
O10 Ti3 1.8845(15) . ?
O10 Ti2 1.9163(15) . ?
O10 Ti1 2.1633(15) 2_666 ?
O11 Ti3 1.7719(16) . ?
O12 Ti3 1.8963(15) . ?
O12 Ti1 1.9030(15) . ?
O12 Ti2 2.1503(15) 2_666 ?
Ti1 Ti3 3.0915(7) 2_666 ?
Ti1 Ti2 3.1333(6) 2_666 ?
Ti2 Ti3 3.1130(8) 2_666 ?

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 C1 O2 125.1(2) . . ?
O1 C1 C2 117.94(19) . . ?
O2 C1 C2 116.96(18) . . ?
C3 C2 C9 114.20(19) . . ?
C3 C2 C1 111.77(18) . . ?
C9 C2 C1 110.29(18) . . ?
C3 C2 H2 106.7 . . ?
C9 C2 H2 106.7 . . ?
C1 C2 H2 106.7 . . ?
C8 C3 C4 118.1(2) . . ?
C8 C3 C2 122.7(2) . . ?
C4 C3 C2 119.1(2) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.3(3) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C14 119.0(2) . . ?
C10 C9 C2 122.3(2) . . ?
C14 C9 C2 118.7(2) . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O3 C15 O4 125.8(2) . . ?
O3 C15 C16 113.9(2) . . ?
O4 C15 C16 120.3(2) . . ?
O3 C15 C16A 133.5(4) . . ?
O4 C15 C16A 93.5(5) . . ?
C23 C16 C17 112.8(2) . . ?
C23 C16 C15 109.7(2) . . ?
C17 C16 C15 110.9(2) . . ?
C23 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C15 C16 H16 107.7 . . ?
C23 C16A C17 113.0(7) . . ?
C23 C16A C15 105.4(7) . . ?
C17 C16A C15 100.6(6) . . ?
C23 C16A H16A 112.4 . . ?
C17 C16A H16A 112.4 . . ?
C15 C16A H16A 112.4 . . ?
C22 C17 C18 120.6(3) . . ?
C22 C17 C16 127.7(3) . . ?
C18 C17 C16 111.7(3) . . ?
C22 C17 C16A 87.9(5) . . ?
C18 C17 C16A 151.3(5) . . ?
C17 C18 C19 118.4(3) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 H19 121.2 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C21 122.0(3) . . ?
C17 C22 H22 119 . . ?
C21 C22 H22 119 . . ?
C24 C23 C28 118.0(2) . . ?
C27A C23 C16A 123.3(8) . . ?
C27A C23 C24A 114.7(9) . . ?
C16A C23 C24A 120.6(7) . . ?
C24 C23 C16 120.9(2) . . ?
C28 C23 C16 121.1(2) . . ?
C26 C25 C24 121.4(3) . . ?
C26A C25 C27A 130.5(9) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C26A C25 H25A 114.7 . . ?
C27A C25 H25A 114.7 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C28A C24A C23 120.5(12) . . ?
C28A C24A H24A 119.8 . . ?
C23 C24A H24A 119.8 . . ?
C25 C26A C28A 116.0(13) . . ?
C25 C26A H26A 122 . . ?
C28A C26A H26A 122 . . ?
C23 C27A C25 115.3(11) . . ?
C23 C27A H27A 122.4 . . ?
C25 C27A H27A 122.4 . . ?
C26A C28A C24A 120.8(15) . . ?
C26A C28A H28A 119.6 . . ?
C24A C28A H28A 119.6 . . ?
O5 C29 C30 111.7(3) . . ?
O5 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O5 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O8 C31 O7 125.0(2) . . ?
O8 C31 C32 118.57(19) . . ?
O7 C31 C32 116.46(18) . . ?
C39 C32 C33 112.99(18) . . ?
C39 C32 C31 112.81(17) . . ?
C33 C32 C31 109.27(18) . . ?
C39 C32 H32 107.1 . . ?
C33 C32 H32 107.1 . . ?
C31 C32 H32 107.1 . . ?
C38 C33 C34 115.9(3) . . ?
C38 C33 C32 120.4(3) . . ?
C34 C33 C32 123.1(2) . . ?
C34 C33 C38A 124.6(5) . . ?
C32 C33 C38A 108.2(5) . . ?
C33 C34 C35 123.9(5) . . ?
C33 C34 C35A 108.0(12) . . ?
C33 C34 H34 118 . . ?
C35 C34 H34 118 . . ?
C33 C34 H34A 116(10) . . ?
C35A C34 H34A 134(10) . . ?
C36 C35 C34 118.5(7) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.1(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C33 C38 C37 122.4(5) . . ?
C33 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C36A C35A C34 128(2) . . ?
C36A C35A H35A 116.1 . . ?
C34 C35A H35A 116.1 . . ?
C35A C36A C37A 122.2(16) . . ?
C35A C36A H36A 118.9 . . ?
C37A C36A H36A 118.9 . . ?
C38A C37A C36A 118.6(13) . . ?
C38A C37A H37A 120.7 . . ?
C36A C37A H37A 120.7 . . ?
C37A C38A C33 116.6(11) . . ?
C37A C38A H38A 121.7 . . ?
C33 C38A H38A 121.7 . . ?
C44 C39 C40 118.7(2) . . ?
C44 C39 C32 119.0(2) . . ?
C40 C39 C32 122.3(2) . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 119.9(2) . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.4(2) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.5(2) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
O9 C45 C46 111.0(2) . . ?
O9 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
O9 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C47 C48 110.7(3) . . ?
O11 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
O11 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 O1 Ti1 130.40(15) . . ?
C1 O2 Ti2 128.39(14) . 2_666 ?
C15 O3 Ti1 129.43(16) . . ?
C15 O4 Ti3 128.49(15) . 2_666 ?
C29 O5 Ti1 145.78(19) . . ?
Ti1 O6 Ti2 134.32(8) . . ?
Ti1 O6 Ti3 99.65(6) . 2_666 ?
Ti2 O6 Ti3 99.95(7) . 2_666 ?
C31 O7 Ti2 128.45(13) . . ?
C31 O8 Ti3 130.58(14) . 2_666 ?
C45 O9 Ti2 149.52(15) . . ?
Ti3 O10 Ti2 133.80(8) . . ?
Ti3 O10 Ti1 99.36(6) . 2_666 ?
Ti2 O10 Ti1 100.18(6) . 2_666 ?
C47 O11 Ti3 142.3(2) . . ?
Ti3 O12 Ti1 134.13(8) . . ?
Ti3 O12 Ti2 100.39(7) . 2_666 ?
Ti1 O12 Ti2 101.08(6) . 2_666 ?
O5 Ti1 O6 104.36(7) . . ?
O5 Ti1 O12 100.67(7) . . ?
O6 Ti1 O12 102.42(6) . . ?
O5 Ti1 O3 93.22(7) . . ?
O6 Ti1 O3 88.19(7) . . ?
O12 Ti1 O3 159.70(7) . . ?
O5 Ti1 O1 91.52(7) . . ?
O6 Ti1 O1 158.56(7) . . ?
O12 Ti1 O1 88.38(7) . . ?
O3 Ti1 O1 76.44(7) . . ?
O5 Ti1 O10 176.90(7) . 2_666 ?
O6 Ti1 O10 78.43(6) . 2_666 ?
O12 Ti1 O10 77.29(6) . 2_666 ?
O3 Ti1 O10 88.17(6) . 2_666 ?
O1 Ti1 O10 86.11(6) . 2_666 ?
O5 Ti1 Ti3 146.08(6) . 2_666 ?
O6 Ti1 Ti3 43.36(4) . 2_666 ?
O12 Ti1 Ti3 97.55(5) . 2_666 ?
O3 Ti1 Ti3 78.20(5) . 2_666 ?
O1 Ti1 Ti3 117.48(5) . 2_666 ?
O10 Ti1 Ti3 36.97(4) 2_666 2_666 ?
O5 Ti1 Ti2 140.35(6) . 2_666 ?
O6 Ti1 Ti2 98.81(5) . 2_666 ?
O12 Ti1 Ti2 42.34(4) . 2_666 ?
O3 Ti1 Ti2 119.49(5) . 2_666 ?
O1 Ti1 Ti2 76.63(5) . 2_666 ?
O10 Ti1 Ti2 37.01(4) 2_666 2_666 ?
Ti3 Ti1 Ti2 68.338(16) 2_666 2_666 ?
O9 Ti2 O6 100.10(7) . . ?
O9 Ti2 O10 95.55(7) . . ?
O6 Ti2 O10 102.56(6) . . ?
O9 Ti2 O7 97.87(7) . . ?
O6 Ti2 O7 87.69(6) . . ?
O10 Ti2 O7 161.41(6) . . ?
O9 Ti2 O2 94.87(7) . 2_666 ?
O6 Ti2 O2 161.00(6) . 2_666 ?
O10 Ti2 O2 87.46(6) . 2_666 ?
O7 Ti2 O2 78.67(6) . 2_666 ?
O9 Ti2 O12 171.73(6) . 2_666 ?
O6 Ti2 O12 77.65(6) . 2_666 ?
O10 Ti2 O12 77.34(6) . 2_666 ?
O7 Ti2 O12 90.02(6) . 2_666 ?
O2 Ti2 O12 89.08(6) 2_666 2_666 ?
O9 Ti2 Ti3 142.64(5) . 2_666 ?
O6 Ti2 Ti3 42.94(5) . 2_666 ?
O10 Ti2 Ti3 98.08(5) . 2_666 ?
O7 Ti2 Ti3 78.78(4) . 2_666 ?
O2 Ti2 Ti3 120.29(5) 2_666 2_666 ?
O12 Ti2 Ti3 36.81(4) 2_666 2_666 ?
O9 Ti2 Ti1 137.46(5) . 2_666 ?
O6 Ti2 Ti1 98.17(5) . 2_666 ?
O10 Ti2 Ti1 42.81(4) . 2_666 ?
O7 Ti2 Ti1 121.01(5) . 2_666 ?
O2 Ti2 Ti1 78.12(4) 2_666 2_666 ?
O12 Ti2 Ti1 36.59(4) 2_666 2_666 ?
Ti3 Ti2 Ti1 68.133(17) 2_666 2_666 ?
O11 Ti3 O10 103.47(7) . . ?
O11 Ti3 O12 101.67(8) . . ?
O10 Ti3 O12 102.94(7) . . ?
O11 Ti3 O4 92.15(8) . 2_666 ?
O10 Ti3 O4 87.92(7) . 2_666 ?
O12 Ti3 O4 159.73(7) . 2_666 ?
O11 Ti3 O8 90.73(7) . 2_666 ?
O10 Ti3 O8 159.94(7) . 2_666 ?
O12 Ti3 O8 87.64(7) . 2_666 ?
O4 Ti3 O8 77.33(7) 2_666 2_666 ?
O11 Ti3 O6 177.78(7) . 2_666 ?
O10 Ti3 O6 78.75(6) . 2_666 ?
O12 Ti3 O6 77.80(6) . 2_666 ?
O4 Ti3 O6 87.81(6) 2_666 2_666 ?
O8 Ti3 O6 87.09(6) 2_666 2_666 ?
O11 Ti3 Ti1 145.11(6) . 2_666 ?
O10 Ti3 Ti1 43.67(4) . 2_666 ?
O12 Ti3 Ti1 98.20(5) . 2_666 ?
O4 Ti3 Ti1 77.74(5) 2_666 2_666 ?
O8 Ti3 Ti1 118.61(5) 2_666 2_666 ?
O6 Ti3 Ti1 36.99(4) 2_666 2_666 ?
O11 Ti3 Ti2 141.74(6) . 2_666 ?
O10 Ti3 Ti2 99.40(5) . 2_666 ?
O12 Ti3 Ti2 42.80(5) . 2_666 ?
O4 Ti3 Ti2 119.12(5) 2_666 2_666 ?
O8 Ti3 Ti2 76.70(5) 2_666 2_666 ?
O6 Ti3 Ti2 37.11(4) 2_666 2_666 ?
Ti1 Ti3 Ti2 68.592(19) 2_666 2_666 ?

# END of CIF
####################################################################### 
# 
# 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_II
_database_code_depnum_ccdc_archive 'CCDC 2036336'
loop_
_audit_author_name
_audit_author_address
'Katarzyna Kazimierczuk'
;Gdansk University of Technology 
Poland
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2020-04-21
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic


#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H96 O28 Ti6'
_chemical_formula_sum            'C80 H96 O28 Ti6'
_chemical_formula_weight         1792.96
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'


_cell_length_a                   14.9415(19)
_cell_length_b                   15.493(2)
_cell_length_c                   20.120(3)
_cell_angle_alpha                72.820(11)
_cell_angle_beta                 83.873(11)
_cell_angle_gamma                78.346(11)
_cell_volume                     4352.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    22244
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      29.47
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 1 2 0.0850
0 -2 -1 0.0610
0 3 2 0.0580
3 1 -1 0.0420
1 0 3 0.0710
-1 0 -2 0.0570
#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.6
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_absorpt_correction_T_min  0.9294
_exptl_absorpt_correction_T_max  0.9583

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_standards_number         0
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_number            33376
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.479
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_reflns_Friedel_coverage         0
_reflns_number_total             16867
_reflns_number_gt                9996
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+0.4261P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16867
_refine_ls_number_parameters     1254
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.055
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.63
_refine_diff_density_rms         0.067

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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
C1 C 0.6110(13) 0.8447(11) 0.2220(11) 0.058(6) Uani 0.282(9) 1 d D . P A 1
H1 H 0.593068 0.786683 0.241941 0.069 Uiso 0.282(9) 1 calc R U P A 1
C2 C 0.618(2) 0.8797(19) 0.1453(16) 0.086(13) Uani 0.282(9) 1 d D . P A 1
H2 H 0.602898 0.850849 0.113651 0.104 Uiso 0.282(9) 1 calc R U P A 1
C3 C 0.6525(14) 0.9637(16) 0.1264(12) 0.068(6) Uani 0.282(9) 1 d D . P A 1
C4 C 0.6684(17) 1.0124(14) 0.1672(10) 0.086(8) Uani 0.282(9) 1 d D . P A 1
H4 H 0.686468 1.070478 0.147871 0.103 Uiso 0.282(9) 1 calc R U P A 1
C5 C 0.6576(15) 0.9751(13) 0.2397(9) 0.063(5) Uani 0.282(9) 1 d D . P A 1
H5 H 0.670583 1.008365 0.269241 0.075 Uiso 0.282(9) 1 calc R U P A 1
C6 C 0.6298(14) 0.8948(15) 0.2690(12) 0.055(6) Uani 0.282(9) 1 d D . P A 1
C7 C 0.6642(18) 1.0029(17) 0.0455(11) 0.101(9) Uani 0.282(9) 1 d D . P A 1
H7A H 0.662262 0.954772 0.023406 0.151 Uiso 0.282(9) 1 calc R U P A 1
H7B H 0.723047 1.023723 0.033268 0.151 Uiso 0.282(9) 1 calc R U P A 1
H7C H 0.614454 1.054731 0.029046 0.151 Uiso 0.282(9) 1 calc R U P A 1
C1A C 0.5794(6) 0.7867(8) 0.2434(5) 0.083(3) Uani 0.718(9) 1 d D . P A 2
H1A H 0.567676 0.729232 0.272774 0.1 Uiso 0.718(9) 1 calc R U P A 2
C2A C 0.5781(8) 0.8070(12) 0.1721(6) 0.131(6) Uani 0.718(9) 1 d D . P A 2
H2A H 0.569633 0.760346 0.152729 0.157 Uiso 0.718(9) 1 calc R U P A 2
C3A C 0.5887(10) 0.8930(17) 0.1263(8) 0.173(12) Uani 0.718(9) 1 d D . P A 2
C4A C 0.6131(10) 0.9494(17) 0.1567(6) 0.158(10) Uani 0.718(9) 1 d D . P A 2
H4A H 0.630578 1.004511 0.127511 0.19 Uiso 0.718(9) 1 calc R U P A 2
C5A C 0.6149(7) 0.9332(10) 0.2287(4) 0.088(4) Uani 0.718(9) 1 d D . P A 2
H5A H 0.627658 0.978897 0.247234 0.106 Uiso 0.718(9) 1 calc R U P A 2
C6A C 0.5984(5) 0.8530(7) 0.2713(4) 0.058(2) Uani 0.718(9) 1 d D . P A 2
C7A C 0.5865(10) 0.9117(17) 0.0482(6) 0.253(13) Uani 0.718(9) 1 d D . P A 2
H7AA H 0.642703 0.8786 0.030819 0.379 Uiso 0.718(9) 1 calc R U P A 2
H7AB H 0.581916 0.977789 0.025836 0.379 Uiso 0.718(9) 1 calc R U P A 2
H7AC H 0.533459 0.890954 0.037386 0.379 Uiso 0.718(9) 1 calc R U P A 2
C8 C 0.6000(3) 0.8370(4) 0.3473(3) 0.0667(16) Uani 1 1 d D . . . .
C9 C 0.9199(3) 1.0708(3) 0.4221(2) 0.0464(10) Uani 1 1 d . . . . .
H9 H 0.881722 1.124123 0.430155 0.056 Uiso 1 1 calc R U . . .
C10 C 1.0114(3) 1.0714(3) 0.4033(2) 0.0526(11) Uani 1 1 d . . . . .
H10 H 1.035319 1.125521 0.398292 0.063 Uiso 1 1 calc R U . . .
C11 C 1.0687(3) 0.9951(3) 0.3918(3) 0.0557(12) Uani 1 1 d . . . . .
C12 C 1.0316(3) 0.9177(3) 0.3987(3) 0.0646(14) Uani 1 1 d . . . . .
H12 H 1.070204 0.86473 0.390411 0.077 Uiso 1 1 calc R U . . .
C13 C 0.9399(3) 0.9150(3) 0.4175(3) 0.0601(13) Uani 1 1 d . . . . .
H13 H 0.916167 0.860977 0.422087 0.072 Uiso 1 1 calc R U . . .
C14 C 0.8831(2) 0.9926(3) 0.4294(2) 0.0452(10) Uani 1 1 d . . . . .
C15 C 1.1683(3) 0.9960(4) 0.3695(3) 0.0724(15) Uani 1 1 d . . . . .
H15A H 1.179393 0.989347 0.322225 0.109 Uiso 1 1 calc R U . . .
H15B H 1.206343 0.944949 0.40158 0.109 Uiso 1 1 calc R U . . .
H15C H 1.183751 1.05421 0.370246 0.109 Uiso 1 1 calc R U . . .
C16 C 0.7843(2) 0.9923(2) 0.4491(2) 0.0446(10) Uani 1 1 d . . . . .
C17 C 0.6060(4) 0.9833(3) 0.7172(3) 0.0658(14) Uani 1 1 d . . . . .
H17 H 0.60323 1.046368 0.692675 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5994(5) 0.9572(3) 0.7879(3) 0.096(2) Uani 1 1 d . . . . .
H18 H 0.592811 1.002449 0.812187 0.115 Uiso 1 1 calc R U . . .
C19 C 0.6020(5) 0.8669(4) 0.8252(3) 0.088(2) Uani 1 1 d . . . . .
C20 C 0.6138(5) 0.8034(4) 0.7890(3) 0.0883(19) Uani 1 1 d . . . . .
H20 H 0.617425 0.740302 0.813612 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6203(4) 0.8291(3) 0.7182(3) 0.0706(15) Uani 1 1 d . . . . .
H21 H 0.627555 0.783683 0.694066 0.085 Uiso 1 1 calc R U . . .
C22 C 0.6165(2) 0.9196(2) 0.6809(2) 0.0411(9) Uani 1 1 d . . . . .
C23 C 0.5952(7) 0.8401(5) 0.9054(3) 0.144(4) Uani 1 1 d . . . . .
H23A H 0.654835 0.807255 0.923385 0.215 Uiso 1 1 calc R U . . .
H23B H 0.54952 0.800295 0.922809 0.215 Uiso 1 1 calc R U . . .
H23C H 0.576949 0.89564 0.921003 0.215 Uiso 1 1 calc R U . . .
C24 C 0.6230(2) 0.9491(2) 0.6045(2) 0.0335(8) Uani 1 1 d . . . . .
C25 C 0.7928(3) 1.2874(3) 0.5306(3) 0.0549(12) Uani 1 1 d . . . . .
H25 H 0.810052 1.234346 0.514394 0.066 Uiso 1 1 calc R U . . .
C26 C 0.8594(3) 1.3290(3) 0.5443(3) 0.0647(14) Uani 1 1 d . . . . .
H26 H 0.922072 1.305759 0.535596 0.078 Uiso 1 1 calc R U . . .
C27 C 0.8363(3) 1.4043(3) 0.5707(3) 0.0687(15) Uani 1 1 d . . . . .
C28 C 0.7443(3) 1.4393(3) 0.5796(3) 0.0776(17) Uani 1 1 d . . . . .
H28 H 0.726948 1.491701 0.596553 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6777(3) 1.3996(3) 0.5641(3) 0.0689(15) Uani 1 1 d . . . . .
H29 H 0.614967 1.425357 0.569839 0.083 Uiso 1 1 calc R U . . .
C30 C 0.7015(3) 1.3222(3) 0.5403(3) 0.0511(11) Uani 1 1 d . . . . .
C31 C 0.9093(4) 1.4478(4) 0.5879(4) 0.096(2) Uani 1 1 d . . . . .
H31A H 0.957792 1.399614 0.612083 0.145 Uiso 1 1 calc R U . . .
H31B H 0.882398 1.486854 0.617985 0.145 Uiso 1 1 calc R U . . .
H31C H 0.935278 1.485167 0.544766 0.145 Uiso 1 1 calc R U . . .
C32 C 0.6294(3) 1.2780(3) 0.5243(3) 0.0501(11) Uani 1 1 d . . . . .
C33 C 0.3278(5) 1.4318(5) 0.5926(5) 0.107(2) Uani 1 1 d . . . . .
H33A H 0.308497 1.382785 0.632365 0.128 Uiso 1 1 calc R U . . .
H33B H 0.27393 1.481108 0.578954 0.128 Uiso 1 1 calc R U . . .
C34 C 0.4004(5) 1.4688(5) 0.6131(5) 0.114(3) Uani 1 1 d . . . . .
H34A H 0.421131 1.515331 0.572969 0.171 Uiso 1 1 calc R U . . .
H34B H 0.451912 1.418995 0.62939 0.171 Uiso 1 1 calc R U . . .
H34C H 0.376542 1.496876 0.650684 0.171 Uiso 1 1 calc R U . . .
C35 C 0.4512(9) 1.3663(8) 0.3532(5) 0.220(8) Uani 1 1 d . . . . .
H35A H 0.447749 1.307116 0.345052 0.264 Uiso 1 1 calc R U . . .
H35B H 0.517409 1.367887 0.350511 0.264 Uiso 1 1 calc R U . . .
C36 C 0.4243(7) 1.4252(6) 0.2953(5) 0.153(4) Uani 1 1 d . . . . .
H36A H 0.359848 1.425069 0.29027 0.229 Uiso 1 1 calc R U . . .
H36B H 0.46137 1.408406 0.256235 0.229 Uiso 1 1 calc R U . . .
H36C H 0.431513 1.486581 0.295483 0.229 Uiso 1 1 calc R U . . .
C37 C 0.1855(5) 1.2885(4) 0.4383(5) 0.130(3) Uani 1 1 d . . . . .
H37A H 0.221987 1.321646 0.399308 0.195 Uiso 1 1 calc R U . . .
H37B H 0.12192 1.32105 0.436622 0.195 Uiso 1 1 calc R U . . .
H37C H 0.187583 1.226307 0.434781 0.195 Uiso 1 1 calc R U . . .
C38 C 0.2225(3) 1.2831(3) 0.5039(4) 0.0781(19) Uani 1 1 d . . . . .
H38A H 0.216167 1.34584 0.508788 0.094 Uiso 1 1 calc R U . . .
H38B H 0.186685 1.247817 0.543072 0.094 Uiso 1 1 calc R U . . .
C39 C 0.673(3) 1.202(5) 0.325(2) 0.198(8) Uani 0.383(12) 1 d . . P B 1
H39A H 0.710998 1.245407 0.329653 0.237 Uiso 0.383(12) 1 calc R U P B 1
H39B H 0.714744 1.143119 0.325619 0.237 Uiso 0.383(12) 1 calc R U P B 1
C40 C 0.637(2) 1.233(2) 0.2690(11) 0.198(8) Uani 0.383(12) 1 d . . P B 1
H40A H 0.675711 1.207574 0.233962 0.296 Uiso 0.383(12) 1 calc R U P B 1
H40B H 0.630454 1.299703 0.254397 0.296 Uiso 0.383(12) 1 calc R U P B 1
H40C H 0.577043 1.215108 0.273729 0.296 Uiso 0.383(12) 1 calc R U P B 1
C39A C 0.6376(18) 1.188(3) 0.3196(13) 0.198(8) Uani 0.617(12) 1 d . . P B 2
H39C H 0.587766 1.232284 0.292859 0.237 Uiso 0.617(12) 1 calc R U P B 2
H39D H 0.687121 1.223189 0.314884 0.237 Uiso 0.617(12) 1 calc R U P B 2
C40A C 0.6645(13) 1.1479(13) 0.2818(7) 0.198(8) Uani 0.617(12) 1 d . . P B 2
H40D H 0.695783 1.086608 0.306658 0.296 Uiso 0.617(12) 1 calc R U P B 2
H40E H 0.707734 1.179825 0.248057 0.296 Uiso 0.617(12) 1 calc R U P B 2
H40F H 0.613695 1.142154 0.257266 0.296 Uiso 0.617(12) 1 calc R U P B 2
C41 C 0.1795(9) 0.1131(7) 0.0327(6) 0.099(4) Uani 0.755(5) 1 d . . P C 1
H41 H 0.180812 0.15455 0.059059 0.118 Uiso 0.755(5) 1 calc R U P C 1
C42 C 0.2020(11) 0.0191(6) 0.0641(5) 0.130(5) Uani 0.755(5) 1 d . . P C 1
H42 H 0.216162 -0.003297 0.111757 0.156 Uiso 0.755(5) 1 calc R U P C 1
C43 C 0.2036(7) -0.0399(5) 0.0263(5) 0.096(3) Uani 0.755(5) 1 d . . P C 1
C44 C 0.1842(5) -0.0074(4) -0.0421(4) 0.070(2) Uani 0.755(5) 1 d . . P C 1
H44 H 0.187611 -0.049537 -0.068766 0.085 Uiso 0.755(5) 1 calc R U P C 1
C45 C 0.1597(4) 0.0849(4) -0.0734(3) 0.0528(16) Uani 0.755(5) 1 d . . P C 1
H45 H 0.145614 0.105873 -0.12111 0.063 Uiso 0.755(5) 1 calc R U P C 1
C46 C 0.1553(5) 0.1477(4) -0.0360(4) 0.0571(18) Uani 0.755(5) 1 d . . P C 1
C47 C 0.2312(9) -0.1438(5) 0.0616(5) 0.143(5) Uani 0.755(5) 1 d . . P C 1
H47A H 0.277962 -0.153684 0.095074 0.214 Uiso 0.755(5) 1 calc R U P C 1
H47B H 0.255857 -0.17531 0.026156 0.214 Uiso 0.755(5) 1 calc R U P C 1
H47C H 0.177404 -0.168226 0.086008 0.214 Uiso 0.755(5) 1 calc R U P C 1
C41A C 0.1404(11) 0.1081(16) 0.0520(11) 0.029(5) Uani 0.245(5) 1 d . . P C 2
H41A H 0.16082 0.149003 0.071631 0.035 Uiso 0.245(5) 1 calc R U P C 2
C42A C 0.1465(10) 0.0184(14) 0.0894(10) 0.040(5) Uani 0.245(5) 1 d . . P C 2
H42A H 0.179394 -0.003144 0.130729 0.048 Uiso 0.245(5) 1 calc R U P C 2
C43A C 0.1045(12) -0.0458(11) 0.0683(9) 0.047(4) Uani 0.245(5) 1 d . . P C 2
C44A C 0.0608(12) -0.0092(11) 0.0057(10) 0.052(5) Uani 0.245(5) 1 d . . P C 2
H44A H 0.027814 -0.045339 -0.009876 0.062 Uiso 0.245(5) 1 calc R U P C 2
C45A C 0.0654(11) 0.0826(10) -0.0349(8) 0.040(4) Uani 0.245(5) 1 d . . P C 2
H45A H 0.040135 0.106035 -0.079492 0.047 Uiso 0.245(5) 1 calc R U P C 2
C46A C 0.1085(17) 0.1390(14) -0.0081(13) 0.0571(18) Uani 0.245(5) 1 d . . P C 2
C47A C 0.1012(16) -0.1428(11) 0.1096(11) 0.067(6) Uani 0.245(5) 1 d . . P C 2
H47D H 0.127567 -0.155309 0.154822 0.101 Uiso 0.245(5) 1 calc R U P C 2
H47E H 0.136476 -0.184722 0.084216 0.101 Uiso 0.245(5) 1 calc R U P C 2
H47F H 0.037555 -0.152077 0.116948 0.101 Uiso 0.245(5) 1 calc R U P C 2
C48 C 0.1254(3) 0.2453(3) -0.0648(3) 0.0620(13) Uani 1 1 d . . . . .
C49 C 0.4292(3) 0.4185(3) 0.0805(3) 0.0494(11) Uani 1 1 d . . . . .
H49 H 0.392331 0.444584 0.113616 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5237(3) 0.3934(3) 0.0866(3) 0.0597(13) Uani 1 1 d . . . . .
H50 H 0.550843 0.402702 0.12394 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5782(3) 0.3553(3) 0.0389(3) 0.0634(14) Uani 1 1 d . . . . .
C52 C 0.5378(3) 0.3433(3) -0.0162(3) 0.0626(14) Uani 1 1 d . . . . .
H52 H 0.574806 0.317811 -0.049554 0.075 Uiso 1 1 calc R U . . .
C53 C 0.4441(3) 0.3682(3) -0.0228(3) 0.0565(12) Uani 1 1 d . . . . .
H53 H 0.417162 0.359936 -0.060628 0.068 Uiso 1 1 calc R U . . .
C54 C 0.3893(2) 0.4053(2) 0.0260(3) 0.0466(11) Uani 1 1 d . . . . .
C55 C 0.6809(3) 0.3283(4) 0.0455(4) 0.088(2) Uani 1 1 d . . . . .
H55A H 0.698605 0.349186 0.082836 0.132 Uiso 1 1 calc R U . . .
H55B H 0.711972 0.356852 0.001438 0.132 Uiso 1 1 calc R U . . .
H55C H 0.698529 0.261335 0.056475 0.132 Uiso 1 1 calc R U . . .
C56 C 0.2877(2) 0.4303(3) 0.0202(2) 0.0447(10) Uani 1 1 d . . . . .
C57 C 0.1140(9) 0.7361(8) -0.1797(7) 0.051(3) Uani 0.512(10) 1 d . . P D 1
H57 H 0.124862 0.68651 -0.199956 0.062 Uiso 0.512(10) 1 calc R U P D 1
C58 C 0.1063(10) 0.8231(7) -0.2225(5) 0.063(3) Uani 0.512(10) 1 d . . P D 1
H58 H 0.111389 0.833079 -0.271523 0.076 Uiso 0.512(10) 1 calc R U P D 1
C59 C 0.0913(9) 0.8971(8) -0.1952(6) 0.055(3) Uani 0.512(10) 1 d . . P D 1
C60 C 0.0851(9) 0.8789(6) -0.1259(6) 0.064(3) Uani 0.512(10) 1 d . . P D 1
H60 H 0.075747 0.928962 -0.106316 0.077 Uiso 0.512(10) 1 calc R U P D 1
C61 C 0.0917(9) 0.7906(8) -0.0810(6) 0.048(3) Uani 0.512(10) 1 d . . P D 1
H61 H 0.085716 0.78189 -0.03206 0.058 Uiso 0.512(10) 1 calc R U P D 1
C62 C 0.1066(8) 0.7162(10) -0.1066(9) 0.033(3) Uani 0.512(10) 1 d . . P D 1
C63 C 0.0833(11) 0.9941(7) -0.2423(7) 0.089(5) Uani 0.512(10) 1 d . . P D 1
H63A H 0.116882 0.993543 -0.286781 0.134 Uiso 0.512(10) 1 calc R U P D 1
H63B H 0.109207 1.031293 -0.220062 0.134 Uiso 0.512(10) 1 calc R U P D 1
H63C H 0.01873 1.020405 -0.250503 0.134 Uiso 0.512(10) 1 calc R U P D 1
C57A C 0.0842(8) 0.7617(9) -0.1632(7) 0.052(3) Uani 0.488(10) 1 d . . P D 2
H57A H 0.104759 0.71745 -0.188174 0.063 Uiso 0.488(10) 1 calc R U P D 2
C58A C 0.0591(9) 0.8539(9) -0.1991(7) 0.060(3) Uani 0.488(10) 1 d . . P D 2
H58A H 0.063446 0.872777 -0.248529 0.072 Uiso 0.488(10) 1 calc R U P D 2
C59A C 0.0281(10) 0.9172(6) -0.1631(7) 0.067(4) Uani 0.488(10) 1 d . . P D 2
C60A C 0.0255(9) 0.8893(6) -0.0914(6) 0.062(3) Uani 0.488(10) 1 d . . P D 2
H60A H 0.005874 0.933277 -0.066129 0.074 Uiso 0.488(10) 1 calc R U P D 2
C61A C 0.0507(8) 0.7996(8) -0.0567(8) 0.050(3) Uani 0.488(10) 1 d . . P D 2
H61A H 0.048891 0.7805 -0.007257 0.06 Uiso 0.488(10) 1 calc R U P D 2
C62A C 0.0795(10) 0.7355(10) -0.0945(9) 0.034(3) Uani 0.488(10) 1 d . . P D 2
C63A C -0.0039(12) 1.0203(7) -0.2010(8) 0.099(6) Uani 0.488(10) 1 d . . P D 2
H63D H 0.0251 1.034692 -0.248089 0.149 Uiso 0.488(10) 1 calc R U P D 2
H63E H 0.013532 1.058178 -0.175003 0.149 Uiso 0.488(10) 1 calc R U P D 2
H63F H -0.07056 1.032976 -0.204008 0.149 Uiso 0.488(10) 1 calc R U P D 2
C64 C 0.1104(2) 0.6288(3) -0.0580(2) 0.0409(9) Uani 1 1 d . . . . .
C65 C 0.2795(3) 0.6433(3) 0.1949(2) 0.0501(11) Uani 1 1 d . . . . .
H65 H 0.303919 0.602827 0.167393 0.06 Uiso 1 1 calc R U . . .
C66 C 0.3369(3) 0.6852(3) 0.2192(3) 0.0611(13) Uani 1 1 d . . . . .
H66 H 0.400739 0.673453 0.207836 0.073 Uiso 1 1 calc R U . . .
C67 C 0.3039(4) 0.7437(4) 0.2595(3) 0.0789(17) Uani 1 1 d . . . . .
C68 C 0.2112(5) 0.7630(5) 0.2723(4) 0.105(2) Uani 1 1 d . . . . .
H68 H 0.1869 0.806422 0.297428 0.126 Uiso 1 1 calc R U . . .
C69 C 0.1520(4) 0.7208(4) 0.2495(3) 0.0800(17) Uani 1 1 d . . . . .
H69 H 0.088149 0.733483 0.26045 0.096 Uiso 1 1 calc R U . . .
C70 C 0.1864(3) 0.6602(3) 0.2105(2) 0.0427(9) Uani 1 1 d . . . . .
C71 C 0.3668(5) 0.7895(5) 0.2877(4) 0.116(3) Uani 1 1 d . . . . .
H71A H 0.407813 0.742389 0.320317 0.174 Uiso 1 1 calc R U . . .
H71B H 0.329877 0.831966 0.311902 0.174 Uiso 1 1 calc R U . . .
H71C H 0.403108 0.82341 0.249008 0.174 Uiso 1 1 calc R U . . .
C72 C 0.1229(2) 0.6160(2) 0.18407(19) 0.0362(8) Uani 1 1 d . . . . .
C73 C -0.1425(14) 0.7573(14) 0.2518(10) 0.058(5) Uani 0.36(2) 1 d . . P E 1
H73A H -0.088398 0.780121 0.224858 0.07 Uiso 0.36(2) 1 calc R U P E 1
H73B H -0.19878 0.795479 0.229525 0.07 Uiso 0.36(2) 1 calc R U P E 1
C74 C -0.1432(13) 0.7564(12) 0.3266(11) 0.057(5) Uani 0.36(2) 1 d . . P E 1
H74A H -0.151582 0.819533 0.32962 0.085 Uiso 0.36(2) 1 calc R U P E 1
H74B H -0.084964 0.721728 0.346241 0.085 Uiso 0.36(2) 1 calc R U P E 1
H74C H -0.193531 0.727229 0.35294 0.085 Uiso 0.36(2) 1 calc R U P E 1
C73A C -0.1821(7) 0.7243(6) 0.2717(5) 0.045(3) Uani 0.64(2) 1 d . . P E 2
H73C H -0.226328 0.710003 0.311922 0.055 Uiso 0.64(2) 1 calc R U P E 2
H73D H -0.216808 0.76267 0.230702 0.055 Uiso 0.64(2) 1 calc R U P E 2
C74A C -0.1157(7) 0.7774(7) 0.2872(8) 0.063(3) Uani 0.64(2) 1 d . . P E 2
H74D H -0.075046 0.795946 0.246017 0.095 Uiso 0.64(2) 1 calc R U P E 2
H74E H -0.07924 0.738465 0.326369 0.095 Uiso 0.64(2) 1 calc R U P E 2
H74F H -0.150028 0.83222 0.299202 0.095 Uiso 0.64(2) 1 calc R U P E 2
C75 C -0.2756(3) 0.5866(5) 0.1788(3) 0.0827(18) Uani 1 1 d . . . . .
H75A H -0.313127 0.633746 0.142926 0.099 Uiso 1 1 calc R U . . .
H75B H -0.280385 0.608766 0.220686 0.099 Uiso 1 1 calc R U . . .
C76 C -0.3110(4) 0.5004(5) 0.1966(4) 0.109(3) Uani 1 1 d . . . . .
H76A H -0.31318 0.482302 0.154209 0.164 Uiso 1 1 calc R U . . .
H76B H -0.372722 0.509226 0.218484 0.164 Uiso 1 1 calc R U . . .
H76C H -0.270749 0.452255 0.229128 0.164 Uiso 1 1 calc R U . . .
C77 C -0.0493(5) 0.4332(4) 0.3262(3) 0.0845(17) Uani 1 1 d . . . . .
H77A H -0.07982 0.47575 0.353425 0.101 Uiso 1 1 calc R U . . .
H77B H 0.015576 0.413952 0.338343 0.101 Uiso 1 1 calc R U . . .
C78 C -0.0938(7) 0.3518(5) 0.3446(4) 0.136(3) Uani 1 1 d . . . . .
H78A H -0.158156 0.370917 0.332742 0.204 Uiso 1 1 calc R U . . .
H78B H -0.090201 0.321446 0.394641 0.204 Uiso 1 1 calc R U . . .
H78C H -0.062648 0.308981 0.31851 0.204 Uiso 1 1 calc R U . . .
C79 C 0.1414(9) 0.3146(7) 0.2043(8) 0.250(8) Uani 1 1 d . . . . .
H79A H 0.204235 0.313169 0.216589 0.301 Uiso 1 1 calc R U . . .
H79B H 0.103175 0.307581 0.248248 0.301 Uiso 1 1 calc R U . . .
C80 C 0.1447(7) 0.2425(6) 0.1871(10) 0.260(10) Uani 1 1 d . . . . .
H80A H 0.193367 0.238478 0.150848 0.389 Uiso 1 1 calc R U . . .
H80B H 0.085884 0.243574 0.169202 0.389 Uiso 1 1 calc R U . . .
H80C H 0.157382 0.189135 0.227825 0.389 Uiso 1 1 calc R U . . .
O1 O 0.5759(2) 0.7671(3) 0.3829(2) 0.0658(10) Uani 1 1 d . . . . .
O2 O 0.62519(19) 0.8974(2) 0.37224(16) 0.0548(8) Uani 1 1 d . . . . .
O3 O 0.75329(17) 0.92111(17) 0.45311(18) 0.0561(8) Uani 1 1 d . . . . .
O4 O 0.73804(17) 1.06530(17) 0.45963(16) 0.0468(7) Uani 1 1 d . . . . .
O5 O 0.63587(18) 0.88700(16) 0.57269(15) 0.0428(6) Uani 1 1 d . . . . .
O6 O 0.61685(16) 1.03362(15) 0.57477(14) 0.0353(6) Uani 1 1 d . . . . .
O7 O 0.65620(17) 1.20253(16) 0.51049(16) 0.0460(7) Uani 1 1 d . . . . .
O8 O 0.5476(2) 1.3171(2) 0.5257(2) 0.0782(12) Uani 1 1 d . . . . .
O9 O 0.3624(2) 1.3949(2) 0.5343(2) 0.0823(13) Uani 1 1 d . . . . .
O10 O 0.4313(2) 1.3511(2) 0.4177(2) 0.0716(11) Uani 1 1 d . . . . .
O11 O 0.31638(16) 1.24038(16) 0.50782(15) 0.0422(6) Uani 1 1 d . . . . .
O12 O 0.6046(2) 1.18640(17) 0.38580(16) 0.0521(8) Uani 1 1 d . . . . .
O13 O 0.48000(16) 1.16376(15) 0.50366(13) 0.0348(6) Uani 1 1 d . . . . .
O14 O 0.57542(15) 1.01403(15) 0.45321(14) 0.0355(6) Uani 1 1 d . . . . .
O15 O 0.0954(2) 0.27329(19) -0.12459(17) 0.0549(8) Uani 1 1 d . . . . .
O16 O 0.14025(19) 0.29663(19) -0.02918(16) 0.0532(8) Uani 1 1 d . . . . .
O17 O 0.25545(17) 0.4154(2) -0.03009(18) 0.0594(9) Uani 1 1 d . . . . .
O18 O 0.24206(16) 0.46258(17) 0.06636(16) 0.0442(7) Uani 1 1 d . . . . .
O19 O 0.10866(15) 0.61314(16) 0.00682(15) 0.0372(6) Uani 1 1 d . . . . .
O20 O 0.12630(18) 0.56766(19) -0.09041(15) 0.0466(7) Uani 1 1 d . . . . .
O21 O 0.15460(16) 0.57446(18) 0.13971(15) 0.0423(6) Uani 1 1 d . . . . .
O22 O 0.04159(18) 0.6232(2) 0.20878(14) 0.0480(7) Uani 1 1 d . . . . .
O23 O -0.1376(2) 0.6454(2) 0.25892(18) 0.0638(9) Uani 1 1 d . . . . .
O24 O -0.18300(17) 0.5744(2) 0.15348(17) 0.0563(8) Uani 1 1 d . . . . .
O25 O -0.0543(3) 0.4776(2) 0.25630(17) 0.0704(10) Uani 1 1 d . . . . .
O26 O 0.02022(15) 0.44713(16) -0.10818(13) 0.0352(6) Uani 1 1 d . . . . .
O27 O 0.11265(19) 0.40027(18) 0.16486(16) 0.0509(7) Uani 1 1 d . . . . .
O28 O 0.07979(15) 0.43968(16) 0.02707(13) 0.0354(6) Uani 1 1 d . . . . .
Ti1 Ti 0.62211(4) 0.89654(4) 0.47270(4) 0.03642(17) Uani 1 1 d . . . . .
Ti2 Ti 0.59988(4) 1.11770(4) 0.47321(4) 0.03570(17) Uani 1 1 d . . . . .
Ti3 Ti 0.42200(5) 1.29745(5) 0.50829(5) 0.0523(2) Uani 1 1 d . . . . .
Ti4 Ti 0.12329(4) 0.43345(5) -0.05649(4) 0.04053(18) Uani 1 1 d . . . . .
Ti5 Ti 0.10312(4) 0.49687(4) 0.09190(4) 0.03488(16) Uani 1 1 d . . . . .
Ti6 Ti -0.07799(5) 0.58972(5) 0.19660(4) 0.04416(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C6 1.47(3) . ?
C1 C2 1.48(3) . ?
C1 H1 0.95 . ?
C2 C3 1.43(4) . ?
C2 H2 0.95 . ?
C3 C4 1.33(3) . ?
C3 C7 1.56(3) . ?
C4 C5 1.41(2) . ?
C4 H4 0.95 . ?
C5 C6 1.34(3) . ?
C5 H5 0.95 . ?
C6 C8 1.63(3) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C1A C2A 1.378(14) . ?
C1A C6A 1.394(12) . ?
C1A H1A 0.95 . ?
C2A C3A 1.41(3) . ?
C2A H2A 0.95 . ?
C3A C4A 1.33(3) . ?
C3A C7A 1.514(16) . ?
C4A C5A 1.397(14) . ?
C4A H4A 0.95 . ?
C5A C6A 1.338(15) . ?
C5A H5A 0.95 . ?
C6A C8 1.478(10) . ?
C7A H7AA 0.98 . ?
C7A H7AB 0.98 . ?
C7A H7AC 0.98 . ?
C8 O1 1.208(7) . ?
C8 O2 1.315(7) . ?
C9 C10 1.381(5) . ?
C9 C14 1.392(6) . ?
C9 H9 0.95 . ?
C10 C11 1.377(6) . ?
C10 H10 0.95 . ?
C11 C12 1.386(7) . ?
C11 C15 1.509(6) . ?
C12 C13 1.388(6) . ?
C12 H12 0.95 . ?
C13 C14 1.392(6) . ?
C13 H13 0.95 . ?
C14 C16 1.487(5) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 O3 1.259(5) . ?
C16 O4 1.263(4) . ?
C17 C18 1.359(7) . ?
C17 C22 1.367(6) . ?
C17 H17 0.95 . ?
C18 C19 1.373(7) . ?
C18 H18 0.95 . ?
C19 C20 1.362(9) . ?
C19 C23 1.541(8) . ?
C20 C21 1.360(8) . ?
C20 H20 0.95 . ?
C21 C22 1.374(6) . ?
C21 H21 0.95 . ?
C22 C24 1.467(6) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 O6 1.257(4) . ?
C24 O5 1.279(4) . ?
C25 C30 1.378(6) . ?
C25 C26 1.381(6) . ?
C25 H25 0.95 . ?
C26 C27 1.389(6) . ?
C26 H26 0.95 . ?
C27 C28 1.385(6) . ?
C27 C31 1.510(7) . ?
C28 C29 1.376(6) . ?
C28 H28 0.95 . ?
C29 C30 1.388(6) . ?
C29 H29 0.95 . ?
C30 C32 1.494(6) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 O8 1.251(5) . ?
C32 O7 1.259(5) . ?
C33 O9 1.455(8) . ?
C33 C34 1.471(9) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 O10 1.262(10) . ?
C35 C36 1.295(11) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.460(9) . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 O11 1.424(5) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.22(4) . ?
C39 O12 1.51(5) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C39A C40A 1.11(3) . ?
C39A O12 1.37(2) . ?
C39A H39C 0.99 . ?
C39A H39D 0.99 . ?
C40A H40D 0.98 . ?
C40A H40E 0.98 . ?
C40A H40F 0.98 . ?
C41 C46 1.386(12) . ?
C41 C42 1.392(13) . ?
C41 H41 0.95 . ?
C42 C43 1.345(13) . ?
C42 H42 0.95 . ?
C43 C44 1.360(11) . ?
C43 C47 1.544(9) . ?
C44 C45 1.372(8) . ?
C44 H44 0.95 . ?
C45 C46 1.383(9) . ?
C45 H45 0.95 . ?
C46 C48 1.445(7) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C41A C46A 1.27(3) . ?
C41A C42A 1.36(3) . ?
C41A H41A 0.95 . ?
C42A C43A 1.46(3) . ?
C42A H42A 0.95 . ?
C43A C44A 1.39(2) . ?
C43A C47A 1.49(2) . ?
C44A C45A 1.43(2) . ?
C44A C44A 1.81(3) 2 ?
C44A H44A 0.95 . ?
C45A C46A 1.43(3) . ?
C45A H45A 0.95 . ?
C46A C48 1.75(2) . ?
C47A H47D 0.98 . ?
C47A H47E 0.98 . ?
C47A H47F 0.98 . ?
C48 O15 1.251(5) . ?
C48 O16 1.279(5) . ?
C49 C54 1.386(6) . ?
C49 C50 1.395(5) . ?
C49 H49 0.95 . ?
C50 C51 1.382(7) . ?
C50 H50 0.95 . ?
C51 C52 1.391(8) . ?
C51 C55 1.516(5) . ?
C52 C53 1.385(6) . ?
C52 H52 0.95 . ?
C53 C54 1.391(6) . ?
C53 H53 0.95 . ?
C54 C56 1.498(5) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O18 1.256(5) . ?
C56 O17 1.264(5) . ?
C57 C58 1.358(16) . ?
C57 C62 1.41(2) . ?
C57 H57 0.95 . ?
C58 C59 1.381(15) . ?
C58 H58 0.95 . ?
C59 C60 1.335(16) . ?
C59 C63 1.511(14) . ?
C60 C61 1.391(15) . ?
C60 H60 0.95 . ?
C61 C62 1.365(16) . ?
C61 H61 0.95 . ?
C62 C64 1.412(17) . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C57A C62A 1.32(2) . ?
C57A C58A 1.391(18) . ?
C57A H57A 0.95 . ?
C58A C59A 1.366(19) . ?
C58A H58A 0.95 . ?
C59A C60A 1.376(16) . ?
C59A C63A 1.553(13) . ?
C60A C61A 1.353(15) . ?
C60A H60A 0.95 . ?
C61A C62A 1.398(17) . ?
C61A H61A 0.95 . ?
C62A C64 1.591(15) . ?
C63A H63D 0.98 . ?
C63A H63E 0.98 . ?
C63A H63F 0.98 . ?
C64 O19 1.252(5) . ?
C64 O20 1.273(5) . ?
C65 C66 1.378(6) . ?
C65 C70 1.383(6) . ?
C65 H65 0.95 . ?
C66 C67 1.374(8) . ?
C66 H66 0.95 . ?
C67 C68 1.370(9) . ?
C67 C71 1.527(7) . ?
C68 C69 1.385(8) . ?
C68 H68 0.95 . ?
C69 C70 1.383(7) . ?
C69 H69 0.95 . ?
C70 C72 1.496(5) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 O21 1.250(5) . ?
C72 O22 1.259(4) . ?
C73 C74 1.50(3) . ?
C73 O23 1.68(2) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C73A O23 1.349(8) . ?
C73A C74A 1.519(14) . ?
C73A H73C 0.99 . ?
C73A H73D 0.99 . ?
C74A H74D 0.98 . ?
C74A H74E 0.98 . ?
C74A H74F 0.98 . ?
C75 O24 1.418(5) . ?
C75 C76 1.467(8) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 O25 1.374(6) . ?
C77 C78 1.476(9) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.254(17) . ?
C79 O27 1.341(8) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
O1 Ti3 2.122(4) 2_676 ?
O2 Ti1 2.013(3) . ?
O3 Ti1 2.047(3) . ?
O4 Ti2 2.081(2) . ?
O5 Ti1 2.003(3) . ?
O6 Ti2 2.084(3) . ?
O7 Ti2 2.040(3) . ?
O8 Ti3 2.042(3) . ?
O9 Ti3 1.781(3) . ?
O10 Ti3 1.768(4) . ?
O11 Ti3 1.961(3) . ?
O11 Ti1 2.073(2) 2_676 ?
O12 Ti2 1.769(3) . ?
O13 Ti1 1.894(2) 2_676 ?
O13 Ti2 1.898(2) . ?
O13 Ti3 2.103(2) . ?
O14 Ti1 1.754(2) . ?
O14 Ti2 1.878(2) . ?
O15 Ti6 2.171(3) 2_565 ?
O16 Ti4 1.996(3) . ?
O17 Ti4 2.043(3) . ?
O18 Ti5 2.084(3) . ?
O19 Ti5 2.095(3) . ?
O20 Ti4 1.996(3) . ?
O21 Ti5 2.044(3) . ?
O22 Ti6 2.016(3) . ?
O23 Ti6 1.789(3) . ?
O24 Ti6 1.958(3) . ?
O24 Ti4 2.084(3) 2_565 ?
O25 Ti6 1.787(3) . ?
O26 Ti4 1.892(2) . ?
O26 Ti5 1.910(2) 2_565 ?
O26 Ti6 2.076(3) 2_565 ?
O27 Ti5 1.754(3) . ?
O28 Ti4 1.760(3) . ?
O28 Ti5 1.874(3) . ?
Ti1 Ti3 3.1116(10) 2_676 ?
Ti1 Ti2 3.3780(10) . ?
Ti4 Ti6 3.1043(12) 2_565 ?
Ti4 Ti5 3.3752(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 123(2) . . ?
C6 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 109(3) . . ?
C3 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
C4 C3 C2 129(3) . . ?
C4 C3 C7 119(2) . . ?
C2 C3 C7 112(2) . . ?
C3 C4 C5 118(2) . . ?
C3 C4 H4 121 . . ?
C5 C4 H4 121 . . ?
C6 C5 C4 123(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 117(2) . . ?
C5 C6 C8 136.4(16) . . ?
C1 C6 C8 106.1(17) . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2A C1A C6A 118.0(12) . . ?
C2A C1A H1A 121 . . ?
C6A C1A H1A 121 . . ?
C1A C2A C3A 123.5(14) . . ?
C1A C2A H2A 118.2 . . ?
C3A C2A H2A 118.2 . . ?
C4A C3A C2A 114.1(13) . . ?
C4A C3A C7A 124(2) . . ?
C2A C3A C7A 121.3(19) . . ?
C3A C4A C5A 124(2) . . ?
C3A C4A H4A 117.8 . . ?
C5A C4A H4A 117.8 . . ?
C6A C5A C4A 119.6(14) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
C5A C6A C1A 119.7(10) . . ?
C5A C6A C8 119.0(9) . . ?
C1A C6A C8 121.3(9) . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O1 C8 O2 124.3(5) . . ?
O1 C8 C6A 115.5(7) . . ?
O2 C8 C6A 120.2(7) . . ?
O1 C8 C6 145.9(8) . . ?
O2 C8 C6 89.3(9) . . ?
C10 C9 C14 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C14 C9 H9 119.8 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 118.1(4) . . ?
C10 C11 C15 121.5(5) . . ?
C12 C11 C15 120.4(4) . . ?
C11 C12 C13 122.0(4) . . ?
C11 C12 H12 119 . . ?
C13 C12 H12 119 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C9 119.1(4) . . ?
C13 C14 C16 120.5(4) . . ?
C9 C14 C16 120.4(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 O4 125.3(3) . . ?
O3 C16 C14 118.4(3) . . ?
O4 C16 C14 116.3(3) . . ?
C18 C17 C22 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C22 C17 H17 119.7 . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.9(5) . . ?
C20 C19 C23 122.2(5) . . ?
C18 C19 C23 119.8(6) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 118.0(4) . . ?
C17 C22 C24 119.8(3) . . ?
C21 C22 C24 122.2(4) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 O5 124.5(4) . . ?
O6 C24 C22 117.8(3) . . ?
O5 C24 C22 117.7(3) . . ?
C30 C25 C26 120.4(4) . . ?
C30 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.0(4) . . ?
C28 C27 C31 121.1(4) . . ?
C26 C27 C31 120.9(4) . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.0(4) . . ?
C25 C30 C32 120.4(4) . . ?
C29 C30 C32 120.7(4) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O8 C32 O7 124.4(4) . . ?
O8 C32 C30 119.0(4) . . ?
O7 C32 C30 116.7(3) . . ?
O9 C33 C34 109.0(6) . . ?
O9 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O9 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O10 C35 C36 138.9(9) . . ?
O10 C35 H35A 102.3 . . ?
C36 C35 H35A 102.3 . . ?
O10 C35 H35B 102.3 . . ?
C36 C35 H35B 102.3 . . ?
H35A C35 H35B 104.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O11 C38 C37 112.0(5) . . ?
O11 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
O11 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 O12 113(4) . . ?
C40 C39 H39A 109.1 . . ?
O12 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
O12 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40A C39A O12 148(4) . . ?
C40A C39A H39C 99.8 . . ?
O12 C39A H39C 99.8 . . ?
C40A C39A H39D 99.8 . . ?
O12 C39A H39D 99.8 . . ?
H39C C39A H39D 104.1 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C46 C41 C42 121.6(9) . . ?
C46 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C43 C42 C41 119.5(9) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.0(7) . . ?
C42 C43 C47 118.6(8) . . ?
C44 C43 C47 121.4(8) . . ?
C43 C44 C45 121.3(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 120.5(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 117.0(6) . . ?
C45 C46 C48 123.3(6) . . ?
C41 C46 C48 119.7(7) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46A C41A C42A 122.3(18) . . ?
C46A C41A H41A 118.8 . . ?
C42A C41A H41A 118.8 . . ?
C41A C42A C43A 122.5(17) . . ?
C41A C42A H42A 118.8 . . ?
C43A C42A H42A 118.8 . . ?
C44A C43A C42A 114.8(15) . . ?
C44A C43A C47A 119.6(17) . . ?
C42A C43A C47A 125.5(17) . . ?
C43A C44A C45A 120.0(16) . . ?
C43A C44A H44A 120 . . ?
C45A C44A H44A 120 . . ?
C44A C44A H44A 51.6 2 . ?
C44A C45A C46A 119.5(16) . . ?
C44A C45A H45A 120.3 . . ?
C46A C45A H45A 120.3 . . ?
C41A C46A C45A 120.1(19) . . ?
C41A C46A C48 122.3(18) . . ?
C45A C46A C48 117.2(15) . . ?
C43A C47A H47D 109.5 . . ?
C43A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C43A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
O15 C48 O16 125.2(4) . . ?
O15 C48 C46 118.1(5) . . ?
O16 C48 C46 116.4(4) . . ?
O15 C48 C46A 121.2(9) . . ?
O16 C48 C46A 109.1(9) . . ?
C54 C49 C50 119.9(4) . . ?
C54 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.7(5) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.1(4) . . ?
C50 C51 C55 120.6(5) . . ?
C52 C51 C55 120.3(5) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.1(5) . . ?
C52 C53 H53 120 . . ?
C54 C53 H53 120 . . ?
C49 C54 C53 119.6(4) . . ?
C49 C54 C56 120.0(4) . . ?
C53 C54 C56 120.4(4) . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O18 C56 O17 125.9(3) . . ?
O18 C56 C54 117.2(4) . . ?
O17 C56 C54 116.9(4) . . ?
C58 C57 C62 122.8(11) . . ?
C58 C57 H57 118.6 . . ?
C62 C57 H57 118.6 . . ?
C57 C58 C59 120.5(10) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 117.2(10) . . ?
C60 C59 C63 121.8(11) . . ?
C58 C59 C63 121.0(10) . . ?
C59 C60 C61 123.5(10) . . ?
C59 C60 H60 118.3 . . ?
C61 C60 H60 118.3 . . ?
C62 C61 C60 120.5(12) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C57 115.5(14) . . ?
C61 C62 C64 117.4(14) . . ?
C57 C62 C64 127.0(12) . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62A C57A C58A 120.1(12) . . ?
C62A C57A H57A 119.9 . . ?
C58A C57A H57A 119.9 . . ?
C59A C58A C57A 119.9(11) . . ?
C59A C58A H58A 120 . . ?
C57A C58A H58A 120 . . ?
C58A C59A C60A 119.3(9) . . ?
C58A C59A C63A 121.6(11) . . ?
C60A C59A C63A 119.1(11) . . ?
C61A C60A C59A 120.5(11) . . ?
C61A C60A H60A 119.7 . . ?
C59A C60A H60A 119.7 . . ?
C60A C61A C62A 119.3(13) . . ?
C60A C61A H61A 120.4 . . ?
C62A C61A H61A 120.4 . . ?
C57A C62A C61A 120.8(14) . . ?
C57A C62A C64 116.6(11) . . ?
C61A C62A C64 122.6(13) . . ?
C59A C63A H63D 109.5 . . ?
C59A C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C59A C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
O19 C64 O20 125.1(4) . . ?
O19 C64 C62 125.3(7) . . ?
O20 C64 C62 109.2(7) . . ?
O19 C64 C62A 110.8(7) . . ?
O20 C64 C62A 123.8(7) . . ?
C66 C65 C70 120.0(4) . . ?
C66 C65 H65 120 . . ?
C70 C65 H65 120 . . ?
C67 C66 C65 121.4(5) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C68 C67 C66 118.2(5) . . ?
C68 C67 C71 119.8(6) . . ?
C66 C67 C71 122.0(6) . . ?
C67 C68 C69 121.5(6) . . ?
C67 C68 H68 119.2 . . ?
C69 C68 H68 119.2 . . ?
C70 C69 C68 119.6(5) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C65 C70 C69 119.1(4) . . ?
C65 C70 C72 120.8(4) . . ?
C69 C70 C72 120.1(4) . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O21 C72 O22 125.1(4) . . ?
O21 C72 C70 117.7(3) . . ?
O22 C72 C70 117.1(4) . . ?
C74 C73 O23 101.8(16) . . ?
C74 C73 H73A 111.4 . . ?
O23 C73 H73A 111.4 . . ?
C74 C73 H73B 111.4 . . ?
O23 C73 H73B 111.4 . . ?
H73A C73 H73B 109.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O23 C73A C74A 111.2(9) . . ?
O23 C73A H73C 109.4 . . ?
C74A C73A H73C 109.4 . . ?
O23 C73A H73D 109.4 . . ?
C74A C73A H73D 109.4 . . ?
H73C C73A H73D 108 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
O24 C75 C76 111.2(5) . . ?
O24 C75 H75A 109.4 . . ?
C76 C75 H75A 109.4 . . ?
O24 C75 H75B 109.4 . . ?
C76 C75 H75B 109.4 . . ?
H75A C75 H75B 108 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O25 C77 C78 110.7(5) . . ?
O25 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
O25 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 O27 125.7(16) . . ?
C80 C79 H79A 105.9 . . ?
O27 C79 H79A 105.9 . . ?
C80 C79 H79B 105.9 . . ?
O27 C79 H79B 105.9 . . ?
H79A C79 H79B 106.2 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C8 O1 Ti3 131.9(3) . 2_676 ?
C8 O2 Ti1 127.4(3) . . ?
C16 O3 Ti1 130.1(2) . . ?
C16 O4 Ti2 136.1(3) . . ?
C24 O5 Ti1 130.6(2) . . ?
C24 O6 Ti2 135.7(3) . . ?
C32 O7 Ti2 136.5(3) . . ?
C32 O8 Ti3 138.7(3) . . ?
C33 O9 Ti3 146.0(4) . . ?
C35 O10 Ti3 163.1(5) . . ?
C38 O11 Ti3 127.5(2) . . ?
C38 O11 Ti1 131.1(2) . 2_676 ?
Ti3 O11 Ti1 100.93(10) . 2_676 ?
C39A O12 Ti2 144.7(15) . . ?
C39 O12 Ti2 138.5(15) . . ?
Ti1 O13 Ti2 128.09(12) 2_676 . ?
Ti1 O13 Ti3 102.14(10) 2_676 . ?
Ti2 O13 Ti3 129.40(13) . . ?
Ti1 O14 Ti2 136.88(15) . . ?
C48 O15 Ti6 129.5(3) . 2_565 ?
C48 O16 Ti4 128.1(3) . . ?
C56 O17 Ti4 130.7(3) . . ?
C56 O18 Ti5 135.1(2) . . ?
C64 O19 Ti5 134.9(3) . . ?
C64 O20 Ti4 130.5(3) . . ?
C72 O21 Ti5 134.1(2) . . ?
C72 O22 Ti6 139.5(3) . . ?
C73A O23 Ti6 147.5(5) . . ?
C73 O23 Ti6 123.5(8) . . ?
C75 O24 Ti6 126.4(3) . . ?
C75 O24 Ti4 131.9(3) . 2_565 ?
Ti6 O24 Ti4 100.31(11) . 2_565 ?
C77 O25 Ti6 141.9(4) . . ?
Ti4 O26 Ti5 128.26(14) . 2_565 ?
Ti4 O26 Ti6 102.88(11) . 2_565 ?
Ti5 O26 Ti6 127.90(13) 2_565 2_565 ?
C79 O27 Ti5 159.2(7) . . ?
Ti4 O28 Ti5 136.50(14) . . ?
O14 Ti1 O13 105.00(10) . 2_676 ?
O14 Ti1 O5 92.68(11) . . ?
O13 Ti1 O5 91.58(11) 2_676 . ?
O14 Ti1 O2 92.27(12) . . ?
O13 Ti1 O2 92.50(13) 2_676 . ?
O5 Ti1 O2 172.56(11) . . ?
O14 Ti1 O3 92.58(11) . . ?
O13 Ti1 O3 162.42(10) 2_676 . ?
O5 Ti1 O3 87.67(13) . . ?
O2 Ti1 O3 86.56(14) . . ?
O14 Ti1 O11 176.81(12) . 2_676 ?
O13 Ti1 O11 77.89(10) 2_676 2_676 ?
O5 Ti1 O11 88.56(11) . 2_676 ?
O2 Ti1 O11 86.21(11) . 2_676 ?
O3 Ti1 O11 84.53(10) . 2_676 ?
O14 Ti1 Ti3 144.20(8) . 2_676 ?
O13 Ti1 Ti3 41.35(7) 2_676 2_676 ?
O5 Ti1 Ti3 98.88(8) . 2_676 ?
O2 Ti1 Ti3 80.20(10) . 2_676 ?
O3 Ti1 Ti3 121.49(8) . 2_676 ?
O11 Ti1 Ti3 38.22(7) 2_676 2_676 ?
O14 Ti1 Ti2 22.33(8) . . ?
O13 Ti1 Ti2 120.25(7) 2_676 . ?
O5 Ti1 Ti2 76.65(7) . . ?
O2 Ti1 Ti2 106.51(9) . . ?
O3 Ti1 Ti2 76.63(7) . . ?
O11 Ti1 Ti2 156.35(8) 2_676 . ?
Ti3 Ti1 Ti2 161.47(3) 2_676 . ?
O12 Ti2 O14 96.16(13) . . ?
O12 Ti2 O13 101.29(12) . . ?
O14 Ti2 O13 98.59(10) . . ?
O12 Ti2 O7 94.14(13) . . ?
O14 Ti2 O7 163.23(11) . . ?
O13 Ti2 O7 92.32(11) . . ?
O12 Ti2 O4 87.81(13) . . ?
O14 Ti2 O4 87.10(10) . . ?
O13 Ti2 O4 168.62(12) . . ?
O7 Ti2 O4 80.10(11) . . ?
O12 Ti2 O6 170.93(12) . . ?
O14 Ti2 O6 85.80(10) . . ?
O13 Ti2 O6 87.14(10) . . ?
O7 Ti2 O6 82.04(11) . . ?
O4 Ti2 O6 83.43(11) . . ?
O12 Ti2 Ti1 108.23(10) . . ?
O14 Ti2 Ti1 20.79(7) . . ?
O13 Ti2 Ti1 111.57(7) . . ?
O7 Ti2 Ti1 142.44(8) . . ?
O4 Ti2 Ti1 71.29(7) . . ?
O6 Ti2 Ti1 71.17(7) . . ?
O10 Ti3 O9 97.91(19) . . ?
O10 Ti3 O11 97.41(14) . . ?
O9 Ti3 O11 97.99(14) . . ?
O10 Ti3 O8 93.76(17) . . ?
O9 Ti3 O8 93.71(14) . . ?
O11 Ti3 O8 162.53(12) . . ?
O10 Ti3 O13 96.52(14) . . ?
O9 Ti3 O13 164.92(17) . . ?
O11 Ti3 O13 75.75(9) . . ?
O8 Ti3 O13 89.71(10) . . ?
O10 Ti3 O1 174.64(15) . 2_676 ?
O9 Ti3 O1 83.70(17) . 2_676 ?
O11 Ti3 O1 87.40(14) . 2_676 ?
O8 Ti3 O1 81.01(16) . 2_676 ?
O13 Ti3 O1 82.33(11) . 2_676 ?
O10 Ti3 Ti1 107.31(13) . 2_676 ?
O9 Ti3 Ti1 133.00(14) . 2_676 ?
O11 Ti3 Ti1 40.85(7) . 2_676 ?
O8 Ti3 Ti1 122.59(8) . 2_676 ?
O13 Ti3 Ti1 36.51(7) . 2_676 ?
O1 Ti3 Ti1 74.85(10) 2_676 2_676 ?
O28 Ti4 O26 105.93(11) . . ?
O28 Ti4 O16 93.14(12) . . ?
O26 Ti4 O16 92.63(11) . . ?
O28 Ti4 O20 92.93(11) . . ?
O26 Ti4 O20 92.09(11) . . ?
O16 Ti4 O20 170.99(12) . . ?
O28 Ti4 O17 92.37(12) . . ?
O26 Ti4 O17 161.70(13) . . ?
O16 Ti4 O17 86.09(12) . . ?
O20 Ti4 O17 87.02(13) . . ?
O28 Ti4 O24 176.40(11) . 2_565 ?
O26 Ti4 O24 77.66(11) . 2_565 ?
O16 Ti4 O24 86.89(13) . 2_565 ?
O20 Ti4 O24 86.64(12) . 2_565 ?
O17 Ti4 O24 84.05(12) . 2_565 ?
O28 Ti4 Ti6 145.19(8) . 2_565 ?
O26 Ti4 Ti6 40.68(8) . 2_565 ?
O16 Ti4 Ti6 81.62(9) . 2_565 ?
O20 Ti4 Ti6 97.08(9) . 2_565 ?
O17 Ti4 Ti6 121.30(9) . 2_565 ?
O24 Ti4 Ti6 38.35(8) 2_565 2_565 ?
O28 Ti4 Ti5 22.47(8) . . ?
O26 Ti4 Ti5 121.37(8) . . ?
O16 Ti4 Ti5 107.15(10) . . ?
O20 Ti4 Ti5 76.74(9) . . ?
O17 Ti4 Ti5 76.20(9) . . ?
O24 Ti4 Ti5 154.65(8) 2_565 . ?
Ti6 Ti4 Ti5 161.52(3) 2_565 . ?
O27 Ti5 O28 97.71(13) . . ?
O27 Ti5 O26 99.46(12) . 2_565 ?
O28 Ti5 O26 97.39(11) . 2_565 ?
O27 Ti5 O21 93.91(13) . . ?
O28 Ti5 O21 163.27(12) . . ?
O26 Ti5 O21 92.52(11) 2_565 . ?
O27 Ti5 O18 89.88(12) . . ?
O28 Ti5 O18 87.76(10) . . ?
O26 Ti5 O18 168.59(11) 2_565 . ?
O21 Ti5 O18 80.23(10) . . ?
O27 Ti5 O19 172.77(11) . . ?
O28 Ti5 O19 86.02(11) . . ?
O26 Ti5 O19 86.15(10) 2_565 . ?
O21 Ti5 O19 81.21(11) . . ?
O18 Ti5 O19 84.05(10) . . ?
O27 Ti5 Ti4 110.71(11) . . ?
O28 Ti5 Ti4 21.03(8) . . ?
O26 Ti5 Ti4 110.23(8) 2_565 . ?
O21 Ti5 Ti4 142.25(9) . . ?
O18 Ti5 Ti4 71.97(8) . . ?
O19 Ti5 Ti4 71.14(8) . . ?
O25 Ti6 O23 96.06(16) . . ?
O25 Ti6 O24 98.66(16) . . ?
O23 Ti6 O24 99.21(13) . . ?
O25 Ti6 O22 94.23(15) . . ?
O23 Ti6 O22 92.37(13) . . ?
O24 Ti6 O22 161.61(13) . . ?
O25 Ti6 O26 96.66(13) . 2_565 ?
O23 Ti6 O26 167.05(14) . 2_565 ?
O24 Ti6 O26 76.44(11) . 2_565 ?
O22 Ti6 O26 89.12(11) . 2_565 ?
O25 Ti6 O15 175.37(15) . 2_565 ?
O23 Ti6 O15 85.00(15) . 2_565 ?
O24 Ti6 O15 85.60(13) . 2_565 ?
O22 Ti6 O15 81.21(11) . 2_565 ?
O26 Ti6 O15 82.52(11) 2_565 2_565 ?
O25 Ti6 Ti4 107.48(12) . 2_565 ?
O23 Ti6 Ti4 135.60(11) . 2_565 ?
O24 Ti6 Ti4 41.34(9) . 2_565 ?
O22 Ti6 Ti4 121.82(9) . 2_565 ?
O26 Ti6 Ti4 36.44(7) 2_565 2_565 ?
O15 Ti6 Ti4 74.54(8) 2_565 2_565 ?

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
C6 C1 C2 C3 4(3) . . . . ?
C1 C2 C3 C4 -6(4) . . . . ?
C1 C2 C3 C7 178.6(18) . . . . ?
C2 C3 C4 C5 5(4) . . . . ?
C7 C3 C4 C5 -179.8(19) . . . . ?
C3 C4 C5 C6 -2(4) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
C4 C5 C6 C8 -172.1(19) . . . . ?
C2 C1 C6 C5 -2(3) . . . . ?
C2 C1 C6 C8 172.7(18) . . . . ?
C6A C1A C2A C3A -4.5(17) . . . . ?
C1A C2A C3A C4A 9(2) . . . . ?
C1A C2A C3A C7A -179.9(10) . . . . ?
C2A C3A C4A C5A -10(2) . . . . ?
C7A C3A C4A C5A 179.6(13) . . . . ?
C3A C4A C5A C6A 6(2) . . . . ?
C4A C5A C6A C1A -0.2(14) . . . . ?
C4A C5A C6A C8 -179.6(9) . . . . ?
C2A C1A C6A C5A -0.1(12) . . . . ?
C2A C1A C6A C8 179.2(7) . . . . ?
C5A C6A C8 O1 173.1(6) . . . . ?
C1A C6A C8 O1 -6.3(8) . . . . ?
C5A C6A C8 O2 -6.0(9) . . . . ?
C1A C6A C8 O2 174.6(5) . . . . ?
C5 C6 C8 O1 -177.9(18) . . . . ?
C1 C6 C8 O1 9(2) . . . . ?
C5 C6 C8 O2 -7(2) . . . . ?
C1 C6 C8 O2 179.7(12) . . . . ?
C14 C9 C10 C11 -0.4(7) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C9 C10 C11 C15 178.5(5) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C15 C11 C12 C13 -178.4(5) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C12 C13 C14 C9 0.1(7) . . . . ?
C12 C13 C14 C16 179.5(5) . . . . ?
C10 C9 C14 C13 0.0(7) . . . . ?
C10 C9 C14 C16 -179.5(4) . . . . ?
C13 C14 C16 O3 -1.5(7) . . . . ?
C9 C14 C16 O3 178.0(4) . . . . ?
C13 C14 C16 O4 179.3(4) . . . . ?
C9 C14 C16 O4 -1.3(6) . . . . ?
C22 C17 C18 C19 -0.7(10) . . . . ?
C17 C18 C19 C20 1.6(11) . . . . ?
C17 C18 C19 C23 179.5(7) . . . . ?
C18 C19 C20 C21 -1.6(11) . . . . ?
C23 C19 C20 C21 -179.5(7) . . . . ?
C19 C20 C21 C22 0.9(10) . . . . ?
C18 C17 C22 C21 -0.1(8) . . . . ?
C18 C17 C22 C24 179.7(5) . . . . ?
C20 C21 C22 C17 0.0(8) . . . . ?
C20 C21 C22 C24 -179.7(5) . . . . ?
C17 C22 C24 O6 -1.3(5) . . . . ?
C21 C22 C24 O6 178.4(4) . . . . ?
C17 C22 C24 O5 177.7(4) . . . . ?
C21 C22 C24 O5 -2.6(5) . . . . ?
C30 C25 C26 C27 2.6(8) . . . . ?
C25 C26 C27 C28 -3.2(9) . . . . ?
C25 C26 C27 C31 178.0(6) . . . . ?
C26 C27 C28 C29 1.4(10) . . . . ?
C31 C27 C28 C29 -179.8(6) . . . . ?
C27 C28 C29 C30 1.0(10) . . . . ?
C26 C25 C30 C29 -0.1(8) . . . . ?
C26 C25 C30 C32 179.0(5) . . . . ?
C28 C29 C30 C25 -1.7(8) . . . . ?
C28 C29 C30 C32 179.2(5) . . . . ?
C25 C30 C32 O8 -171.7(5) . . . . ?
C29 C30 C32 O8 7.5(7) . . . . ?
C25 C30 C32 O7 8.6(7) . . . . ?
C29 C30 C32 O7 -172.3(5) . . . . ?
C46 C41 C42 C43 2(2) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C41 C42 C43 C47 178.4(12) . . . . ?
C42 C43 C44 C45 -2.3(16) . . . . ?
C47 C43 C44 C45 -180.0(9) . . . . ?
C43 C44 C45 C46 0.9(12) . . . . ?
C44 C45 C46 C41 2.1(12) . . . . ?
C44 C45 C46 C48 -176.6(7) . . . . ?
C42 C41 C46 C45 -3.7(17) . . . . ?
C42 C41 C46 C48 175.0(11) . . . . ?
C46A C41A C42A C43A -10(3) . . . . ?
C41A C42A C43A C44A 2(2) . . . . ?
C41A C42A C43A C47A -174.4(17) . . . . ?
C42A C43A C44A C45A 5(2) . . . . ?
C47A C43A C44A C45A -178.4(17) . . . . ?
C42A C43A C44A C44A -113(2) . . . 2 ?
C47A C43A C44A C44A 64(3) . . . 2 ?
C43A C44A C45A C46A -5(3) . . . . ?
C44A C44A C45A C46A 129.5(19) 2 . . . ?
C42A C41A C46A C45A 9(3) . . . . ?
C42A C41A C46A C48 -164.2(14) . . . . ?
C44A C45A C46A C41A -2(3) . . . . ?
C44A C45A C46A C48 171.9(14) . . . . ?
C45 C46 C48 O15 5.7(10) . . . . ?
C41 C46 C48 O15 -173.0(8) . . . . ?
C45 C46 C48 O16 -167.8(6) . . . . ?
C41 C46 C48 O16 13.6(11) . . . . ?
C41A C46A C48 O15 178.0(17) . . . . ?
C45A C46A C48 O15 5(2) . . . . ?
C41A C46A C48 O16 -24(2) . . . . ?
C45A C46A C48 O16 162.4(15) . . . . ?
C54 C49 C50 C51 -0.1(6) . . . . ?
C49 C50 C51 C52 0.9(7) . . . . ?
C49 C50 C51 C55 179.9(4) . . . . ?
C50 C51 C52 C53 -0.8(7) . . . . ?
C55 C51 C52 C53 -179.7(4) . . . . ?
C51 C52 C53 C54 -0.2(7) . . . . ?
C50 C49 C54 C53 -0.8(6) . . . . ?
C50 C49 C54 C56 178.7(4) . . . . ?
C52 C53 C54 C49 1.0(6) . . . . ?
C52 C53 C54 C56 -178.5(4) . . . . ?
C49 C54 C56 O18 -0.3(6) . . . . ?
C53 C54 C56 O18 179.2(4) . . . . ?
C49 C54 C56 O17 -179.0(4) . . . . ?
C53 C54 C56 O17 0.6(6) . . . . ?
C62 C57 C58 C59 1(2) . . . . ?
C57 C58 C59 C60 0(2) . . . . ?
C57 C58 C59 C63 179.5(12) . . . . ?
C58 C59 C60 C61 -1.0(19) . . . . ?
C63 C59 C60 C61 179.7(11) . . . . ?
C59 C60 C61 C62 1.0(19) . . . . ?
C60 C61 C62 C57 -0.3(16) . . . . ?
C60 C61 C62 C64 -178.6(10) . . . . ?
C58 C57 C62 C61 -0.5(18) . . . . ?
C58 C57 C62 C64 177.7(11) . . . . ?
C62A C57A C58A C59A -1(2) . . . . ?
C57A C58A C59A C60A 3(2) . . . . ?
C57A C58A C59A C63A -177.8(12) . . . . ?
C58A C59A C60A C61A -2(2) . . . . ?
C63A C59A C60A C61A 178.3(12) . . . . ?
C59A C60A C61A C62A 0.0(18) . . . . ?
C58A C57A C62A C61A -1(2) . . . . ?
C58A C57A C62A C64 -179.5(11) . . . . ?
C60A C61A C62A C57A 1.5(19) . . . . ?
C60A C61A C62A C64 180.0(11) . . . . ?
C61 C62 C64 O19 -6.1(12) . . . . ?
C57 C62 C64 O19 175.8(9) . . . . ?
C61 C62 C64 O20 -178.8(8) . . . . ?
C57 C62 C64 O20 3.0(13) . . . . ?
C57A C62A C64 O19 175.7(11) . . . . ?
C61A C62A C64 O19 -2.8(14) . . . . ?
C57A C62A C64 O20 -10.3(16) . . . . ?
C61A C62A C64 O20 171.2(9) . . . . ?
C70 C65 C66 C67 0.4(7) . . . . ?
C65 C66 C67 C68 -3.1(9) . . . . ?
C65 C66 C67 C71 179.1(5) . . . . ?
C66 C67 C68 C69 4.2(11) . . . . ?
C71 C67 C68 C69 -178.0(6) . . . . ?
C67 C68 C69 C70 -2.4(11) . . . . ?
C66 C65 C70 C69 1.3(7) . . . . ?
C66 C65 C70 C72 179.4(4) . . . . ?
C68 C69 C70 C65 -0.4(8) . . . . ?
C68 C69 C70 C72 -178.5(5) . . . . ?
C65 C70 C72 O21 -10.0(5) . . . . ?
C69 C70 C72 O21 168.1(4) . . . . ?
C65 C70 C72 O22 169.5(4) . . . . ?
C69 C70 C72 O22 -12.4(6) . . . . ?
O2 C8 O1 Ti3 -8.6(7) . . . 2_676 ?
C6A C8 O1 Ti3 172.3(3) . . . 2_676 ?
C6 C8 O1 Ti3 160.2(13) . . . 2_676 ?
O1 C8 O2 Ti1 -4.9(6) . . . . ?
C6A C8 O2 Ti1 174.1(4) . . . . ?
C6 C8 O2 Ti1 -178.7(7) . . . . ?
O4 C16 O3 Ti1 3.1(7) . . . . ?
C14 C16 O3 Ti1 -176.1(3) . . . . ?
O3 C16 O4 Ti2 -10.3(7) . . . . ?
C14 C16 O4 Ti2 168.9(3) . . . . ?
O6 C24 O5 Ti1 -16.0(5) . . . . ?
C22 C24 O5 Ti1 165.1(2) . . . . ?
O5 C24 O6 Ti2 13.0(5) . . . . ?
C22 C24 O6 Ti2 -168.0(2) . . . . ?
O8 C32 O7 Ti2 10.1(8) . . . . ?
C30 C32 O7 Ti2 -170.2(3) . . . . ?
O7 C32 O8 Ti3 -1.8(9) . . . . ?
C30 C32 O8 Ti3 178.5(4) . . . . ?
C34 C33 O9 Ti3 87.1(8) . . . . ?
C36 C35 O10 Ti3 162.1(11) . . . . ?
C37 C38 O11 Ti3 112.3(5) . . . . ?
C37 C38 O11 Ti1 -76.9(6) . . . 2_676 ?
C40A C39A O12 Ti2 21(7) . . . . ?
C40 C39 O12 Ti2 156(2) . . . . ?
O16 C48 O15 Ti6 10.9(8) . . . 2_565 ?
C46 C48 O15 Ti6 -162.0(4) . . . 2_565 ?
C46A C48 O15 Ti6 164.7(10) . . . 2_565 ?
O15 C48 O16 Ti4 -1.1(8) . . . . ?
C46 C48 O16 Ti4 171.8(4) . . . . ?
C46A C48 O16 Ti4 -157.6(9) . . . . ?
O18 C56 O17 Ti4 -1.1(7) . . . . ?
C54 C56 O17 Ti4 177.4(3) . . . . ?
O17 C56 O18 Ti5 5.7(7) . . . . ?
C54 C56 O18 Ti5 -172.8(3) . . . . ?
O20 C64 O19 Ti5 -14.0(5) . . . . ?
C62 C64 O19 Ti5 174.4(6) . . . . ?
C62A C64 O19 Ti5 159.9(6) . . . . ?
O19 C64 O20 Ti4 16.9(5) . . . . ?
C62 C64 O20 Ti4 -170.4(6) . . . . ?
C62A C64 O20 Ti4 -156.3(7) . . . . ?
O22 C72 O21 Ti5 -4.2(6) . . . . ?
C70 C72 O21 Ti5 175.2(2) . . . . ?
O21 C72 O22 Ti6 -4.2(6) . . . . ?
C70 C72 O22 Ti6 176.3(3) . . . . ?
C74A C73A O23 Ti6 -85.8(9) . . . . ?
C74 C73 O23 Ti6 -146.0(12) . . . . ?
C76 C75 O24 Ti6 -116.9(5) . . . . ?
C76 C75 O24 Ti4 79.0(7) . . . 2_565 ?
C78 C77 O25 Ti6 136.2(6) . . . . ?
C80 C79 O27 Ti5 -50(3) . . . . ?
Ti2 O14 Ti1 O13 136.1(2) . . . 2_676 ?
Ti2 O14 Ti1 O5 43.7(2) . . . . ?
Ti2 O14 Ti1 O2 -130.7(2) . . . . ?
Ti2 O14 Ti1 O3 -44.0(2) . . . . ?
Ti2 O14 Ti1 Ti3 152.96(12) . . . 2_676 ?
C39A O12 Ti2 O14 -45(3) . . . . ?
C39 O12 Ti2 O14 -85(4) . . . . ?
C39A O12 Ti2 O13 -145(3) . . . . ?
C39 O12 Ti2 O13 175(4) . . . . ?
C39A O12 Ti2 O7 122(3) . . . . ?
C39 O12 Ti2 O7 82(4) . . . . ?
C39A O12 Ti2 O4 42(3) . . . . ?
C39 O12 Ti2 O4 2(4) . . . . ?
C39A O12 Ti2 Ti1 -27(3) . . . . ?
C39 O12 Ti2 Ti1 -68(4) . . . . ?
Ti1 O14 Ti2 O12 127.0(2) . . . . ?
Ti1 O14 Ti2 O13 -130.5(2) . . . . ?
Ti1 O14 Ti2 O7 -0.5(6) . . . . ?
Ti1 O14 Ti2 O4 39.5(2) . . . . ?
Ti1 O14 Ti2 O6 -44.1(2) . . . . ?
Ti1 O13 Ti2 O12 111.58(19) 2_676 . . . ?
Ti3 O13 Ti2 O12 -60.2(2) . . . . ?
Ti1 O13 Ti2 O14 13.50(19) 2_676 . . . ?
Ti3 O13 Ti2 O14 -158.26(16) . . . . ?
Ti1 O13 Ti2 O7 -153.73(17) 2_676 . . . ?
Ti3 O13 Ti2 O7 34.52(18) . . . . ?
Ti1 O13 Ti2 O4 -105.9(5) 2_676 . . . ?
Ti3 O13 Ti2 O4 82.4(6) . . . . ?
Ti1 O13 Ti2 O6 -71.82(17) 2_676 . . . ?
Ti3 O13 Ti2 O6 116.43(17) . . . . ?
Ti1 O13 Ti2 Ti1 -3.37(19) 2_676 . . . ?
Ti3 O13 Ti2 Ti1 -175.13(13) . . . . ?
C35 O10 Ti3 O9 176(3) . . . . ?
C35 O10 Ti3 O11 -84(3) . . . . ?
C35 O10 Ti3 O8 82(3) . . . . ?
C35 O10 Ti3 O13 -8(3) . . . . ?
C35 O10 Ti3 Ti1 -44(3) . . . 2_676 ?
C33 O9 Ti3 O10 -172.6(7) . . . . ?
C33 O9 Ti3 O11 88.8(7) . . . . ?
C33 O9 Ti3 O8 -78.2(7) . . . . ?
C33 O9 Ti3 O13 24.5(10) . . . . ?
C33 O9 Ti3 O1 2.3(7) . . . 2_676 ?
C33 O9 Ti3 Ti1 64.7(7) . . . 2_676 ?
Ti5 O28 Ti4 O26 -136.57(18) . . . . ?
Ti5 O28 Ti4 O16 129.79(19) . . . . ?
Ti5 O28 Ti4 O20 -43.6(2) . . . . ?
Ti5 O28 Ti4 O17 43.6(2) . . . . ?
Ti5 O28 Ti4 Ti6 -150.40(11) . . . 2_565 ?
Ti5 O26 Ti4 O28 22.77(19) 2_565 . . . ?
Ti6 O26 Ti4 O28 -167.92(11) 2_565 . . . ?
Ti5 O26 Ti4 O16 116.79(17) 2_565 . . . ?
Ti6 O26 Ti4 O16 -73.90(13) 2_565 . . . ?
Ti5 O26 Ti4 O20 -70.88(17) 2_565 . . . ?
Ti6 O26 Ti4 O20 98.43(12) 2_565 . . . ?
Ti5 O26 Ti4 O17 -157.7(3) 2_565 . . . ?
Ti6 O26 Ti4 O17 11.6(4) 2_565 . . . ?
Ti5 O26 Ti4 O24 -156.98(19) 2_565 . . 2_565 ?
Ti6 O26 Ti4 O24 12.33(12) 2_565 . . 2_565 ?
Ti5 O26 Ti4 Ti6 -169.3(2) 2_565 . . 2_565 ?
Ti5 O26 Ti4 Ti5 4.8(2) 2_565 . . . ?
Ti6 O26 Ti4 Ti5 174.15(5) 2_565 . . . ?
C79 O27 Ti5 O28 53(2) . . . . ?
C79 O27 Ti5 O26 151(2) . . . 2_565 ?
C79 O27 Ti5 O21 -115(2) . . . . ?
C79 O27 Ti5 O18 -35(2) . . . . ?
C79 O27 Ti5 Ti4 35(2) . . . . ?
Ti4 O28 Ti5 O27 -130.0(2) . . . . ?
Ti4 O28 Ti5 O26 129.37(19) . . . 2_565 ?
Ti4 O28 Ti5 O21 3.6(5) . . . . ?
Ti4 O28 Ti5 O18 -40.40(19) . . . . ?
Ti4 O28 Ti5 O19 43.79(19) . . . . ?
C77 O25 Ti6 O23 -19.0(6) . . . . ?
C77 O25 Ti6 O24 -119.3(6) . . . . ?
C77 O25 Ti6 O22 73.8(6) . . . . ?
C77 O25 Ti6 O26 163.4(6) . . . 2_565 ?
C77 O25 Ti6 Ti4 -160.9(6) . . . 2_565 ?
C73A O23 Ti6 O25 179.2(9) . . . . ?
C73 O23 Ti6 O25 152.4(7) . . . . ?
C73A O23 Ti6 O24 -81.0(9) . . . . ?
C73 O23 Ti6 O24 -107.8(7) . . . . ?
C73A O23 Ti6 O22 84.6(9) . . . . ?
C73 O23 Ti6 O22 57.8(7) . . . . ?
C73A O23 Ti6 O26 -11.8(12) . . . 2_565 ?
C73 O23 Ti6 O26 -38.6(10) . . . 2_565 ?
C73A O23 Ti6 O15 3.7(9) . . . 2_565 ?
C73 O23 Ti6 O15 -23.1(7) . . . 2_565 ?
C73A O23 Ti6 Ti4 -58.2(9) . . . 2_565 ?
C73 O23 Ti6 Ti4 -85.0(7) . . . 2_565 ?

# END of CIF
