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

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

data_6fak1_0m
_database_code_depnum_ccdc_archive 'CCDC 1021509'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;

_audit_creation_date             2014-08-27T21:12:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H4 Cl2 F24 O9 Ti2'
_chemical_formula_sum            'C20 H4 Cl2 F24 O9 Ti2'
_chemical_formula_weight         1010.93

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

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I41/a
_symmetry_space_group_name_Hall  '-I 4ad'

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

_cell_length_a                   23.1255(4)
_cell_length_b                   23.1255(4)
_cell_length_c                   12.3948(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6628.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5010
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.98
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        SADABS (Bruker, 2004)
;
_exptl_absorpt_correction_T_min  0.7958
_exptl_absorpt_correction_T_max  0.8657

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

_diffrn_source                   'fine-focus sealed tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 512
_diffrn_measurement_device_type  
;
        Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       'ω & φ'
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_number            34701
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             4105
_reflns_number_gt                3458
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0305P)²+20.0698P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4105
_refine_ls_number_parameters     259
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.068

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.493424(15) 0.034284(15) 0.12913(3) 0.01678(9) Uani 1 1 d . . .
O5 O 0.5 0 0 0.0221(4) Uani 1 2 d S . .
Cl Cl 0.52107(2) 0.12338(2) 0.08294(5) 0.02673(13) Uani 1 1 d . . .
O1 O 0.40953(6) 0.04999(6) 0.11448(11) 0.0178(3) Uani 1 1 d . . .
O2 O 0.47851(6) 0.06011(7) 0.28677(12) 0.0240(3) Uani 1 1 d . . .
C1 C 0.44356(13) 0.09983(13) 0.4481(2) 0.0432(7) Uani 1 1 d . . .
C2 C 0.43470(10) 0.08189(9) 0.32999(17) 0.0240(4) Uani 1 1 d . . .
C3 C 0.38121(10) 0.09096(10) 0.28144(18) 0.0252(4) Uani 1 1 d . . .
H3 H 0.3508 0.109 0.3204 0.03 Uiso 1 1 calc R . .
C4 C 0.37269(8) 0.07355(8) 0.17646(17) 0.0177(4) Uani 1 1 d . . .
C5 C 0.31207(9) 0.08139(9) 0.12752(18) 0.0222(4) Uani 1 1 d . . .
F1 F 0.46912(10) 0.05932(10) 0.50293(13) 0.0713(7) Uani 1 1 d . . .
F2 F 0.47572(13) 0.14685(11) 0.45241(18) 0.0926(9) Uani 1 1 d . . .
F3 F 0.39434(10) 0.11171(11) 0.49778(15) 0.0752(7) Uani 1 1 d . . .
F4 F 0.29055(7) 0.13284(7) 0.15212(17) 0.0551(5) Uani 1 1 d . . .
F5 F 0.31213(6) 0.07701(10) 0.02298(13) 0.0582(5) Uani 1 1 d . . .
F6 F 0.27612(6) 0.04298(7) 0.16737(16) 0.0482(5) Uani 1 1 d . . .
O3 O 0.46697(6) -0.04538(6) 0.18832(12) 0.0195(3) Uani 1 1 d . . .
O4 O 0.56837(6) 0.01028(6) 0.18541(12) 0.0212(3) Uani 1 1 d . . .
C6 C 0.46306(8) -0.14292(9) 0.24476(17) 0.0193(4) Uani 1 1 d . . .
C7 C 0.49678(8) -0.08737(8) 0.21857(15) 0.0154(4) Uani 1 1 d . . .
C8 C 0.55665(8) -0.08758(8) 0.23618(16) 0.0182(4) Uani 1 1 d . . .
H8 H 0.5756 -0.122 0.2582 0.022 Uiso 1 1 calc R . .
C9 C 0.58752(8) -0.03768(8) 0.22140(15) 0.0157(4) Uani 1 1 d . . .
C10 C 0.65120(8) -0.03532(9) 0.25497(17) 0.0200(4) Uani 1 1 d . . .
F7 F 0.41377(7) -0.14524(7) 0.19248(14) 0.0460(4) Uani 1 1 d . . .
F8 F 0.45066(8) -0.14438(7) 0.34826(12) 0.0468(4) Uani 1 1 d . . .
F9 F 0.49266(7) -0.18920(6) 0.22020(19) 0.0606(6) Uani 1 1 d . . .
F10 F 0.68267(6) -0.00734(7) 0.18366(13) 0.0437(4) Uani 1 1 d . . .
F11 F 0.67369(6) -0.08750(6) 0.26704(13) 0.0354(3) Uani 1 1 d . . .
F12 F 0.65562(6) -0.00771(7) 0.34859(12) 0.0392(4) 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
Ti O5 1.7926(4) . ?
Ti O4 1.9490(14) . ?
Ti O1 1.9822(13) . ?
Ti O2 2.0721(16) . ?
Ti O3 2.0753(14) . ?
Ti Cl 2.2319(6) . ?
O5 Ti 1.7926(4) 9_655 ?
O1 C4 1.270(2) . ?
O2 C2 1.252(3) . ?
C1 F1 1.300(3) . ?
C1 F2 1.318(4) . ?
C1 F3 1.323(3) . ?
C1 C2 1.536(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.95 . ?
C4 C5 1.538(3) . ?
C5 F5 1.300(3) . ?
C5 F6 1.313(2) . ?
C5 F4 1.325(3) . ?
O3 C7 1.248(2) . ?
O4 C9 1.275(2) . ?
C6 F9 1.306(2) . ?
C6 F7 1.312(2) . ?
C6 F8 1.315(2) . ?
C6 C7 1.537(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.369(3) . ?
C8 H8 0.95 . ?
C9 C10 1.531(3) . ?
C10 F10 1.315(2) . ?
C10 F11 1.322(2) . ?
C10 F12 1.328(3) . ?

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
O5 Ti O4 96.79(5) . . ?
O5 Ti O1 94.72(4) . . ?
O4 Ti O1 162.82(6) . . ?
O5 Ti O2 169.59(5) . . ?
O4 Ti O2 83.84(6) . . ?
O1 Ti O2 82.57(6) . . ?
O5 Ti O3 87.02(4) . . ?
O4 Ti O3 83.27(6) . . ?
O1 Ti O3 84.63(6) . . ?
O2 Ti O3 82.73(6) . . ?
O5 Ti Cl 98.92(2) . . ?
O4 Ti Cl 95.74(4) . . ?
O1 Ti Cl 95.03(4) . . ?
O2 Ti Cl 91.34(5) . . ?
O3 Ti Cl 174.06(5) . . ?
Ti O5 Ti 180.00(3) . 9_655 ?
C4 O1 Ti 132.83(13) . . ?
C2 O2 Ti 130.86(14) . . ?
F1 C1 F2 108.5(3) . . ?
F1 C1 F3 107.3(3) . . ?
F2 C1 F3 107.2(3) . . ?
F1 C1 C2 111.4(2) . . ?
F2 C1 C2 109.7(2) . . ?
F3 C1 C2 112.6(2) . . ?
O2 C2 C3 126.5(2) . . ?
O2 C2 C1 114.1(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
O1 C4 C3 126.97(19) . . ?
O1 C4 C5 115.05(18) . . ?
C3 C4 C5 117.96(18) . . ?
F5 C5 F6 108.8(2) . . ?
F5 C5 F4 107.4(2) . . ?
F6 C5 F4 106.44(19) . . ?
F5 C5 C4 112.52(17) . . ?
F6 C5 C4 110.43(17) . . ?
F4 C5 C4 110.94(17) . . ?
C7 O3 Ti 129.33(12) . . ?
C9 O4 Ti 132.99(13) . . ?
F9 C6 F7 107.86(19) . . ?
F9 C6 F8 108.7(2) . . ?
F7 C6 F8 106.93(18) . . ?
F9 C6 C7 111.69(16) . . ?
F7 C6 C7 111.74(17) . . ?
F8 C6 C7 109.76(16) . . ?
O3 C7 C8 126.51(17) . . ?
O3 C7 C6 115.67(16) . . ?
C8 C7 C6 117.72(17) . . ?
C9 C8 C7 119.42(18) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O4 C9 C8 126.80(18) . . ?
O4 C9 C10 113.45(16) . . ?
C8 C9 C10 119.68(17) . . ?
F10 C10 F11 107.90(18) . . ?
F10 C10 F12 107.95(18) . . ?
F11 C10 F12 108.03(17) . . ?
F10 C10 C9 111.53(17) . . ?
F11 C10 C9 112.10(16) . . ?
F12 C10 C9 109.18(17) . . ?

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
O5 Ti O1 C4 179.13(16) . . . . ?
O4 Ti O1 C4 47.2(3) . . . . ?
O2 Ti O1 C4 9.23(17) . . . . ?
O3 Ti O1 C4 92.58(17) . . . . ?
Cl Ti O1 C4 -81.47(17) . . . . ?
O5 Ti O2 C2 -83.8(3) . . . . ?
O4 Ti O2 C2 -177.79(19) . . . . ?
O1 Ti O2 C2 -8.32(19) . . . . ?
O3 Ti O2 C2 -93.82(19) . . . . ?
Cl Ti O2 C2 86.58(19) . . . . ?
Ti O2 C2 C3 4.8(3) . . . . ?
Ti O2 C2 C1 -174.80(17) . . . . ?
F1 C1 C2 O2 -46.7(3) . . . . ?
F2 C1 C2 O2 73.4(3) . . . . ?
F3 C1 C2 O2 -167.3(2) . . . . ?
F1 C1 C2 C3 133.7(3) . . . . ?
F2 C1 C2 C3 -106.2(3) . . . . ?
F3 C1 C2 C3 13.0(4) . . . . ?
O2 C2 C3 C4 2.0(4) . . . . ?
C1 C2 C3 C4 -178.3(2) . . . . ?
Ti O1 C4 C3 -6.7(3) . . . . ?
Ti O1 C4 C5 175.05(13) . . . . ?
C2 C3 C4 O1 -1.4(3) . . . . ?
C2 C3 C4 C5 176.84(19) . . . . ?
O1 C4 C5 F5 -17.2(3) . . . . ?
C3 C4 C5 F5 164.4(2) . . . . ?
O1 C4 C5 F6 104.6(2) . . . . ?
C3 C4 C5 F6 -73.8(2) . . . . ?
O1 C4 C5 F4 -137.6(2) . . . . ?
C3 C4 C5 F4 44.0(3) . . . . ?
O5 Ti O3 C7 83.32(16) . . . . ?
O4 Ti O3 C7 -13.88(17) . . . . ?
O1 Ti O3 C7 178.35(17) . . . . ?
O2 Ti O3 C7 -98.48(17) . . . . ?
O5 Ti O4 C9 -75.45(18) . . . . ?
O1 Ti O4 C9 56.3(3) . . . . ?
O2 Ti O4 C9 94.09(19) . . . . ?
O3 Ti O4 C9 10.72(18) . . . . ?
Cl Ti O4 C9 -175.17(18) . . . . ?
Ti O3 C7 C8 11.1(3) . . . . ?
Ti O3 C7 C6 -172.63(12) . . . . ?
F9 C6 C7 O3 146.3(2) . . . . ?
F7 C6 C7 O3 25.3(3) . . . . ?
F8 C6 C7 O3 -93.1(2) . . . . ?
F9 C6 C7 C8 -37.1(3) . . . . ?
F7 C6 C7 C8 -158.02(19) . . . . ?
F8 C6 C7 C8 83.5(2) . . . . ?
O3 C7 C8 C9 1.0(3) . . . . ?
C6 C7 C8 C9 -175.23(18) . . . . ?
Ti O4 C9 C8 -4.2(3) . . . . ?
Ti O4 C9 C10 178.84(14) . . . . ?
C7 C8 C9 O4 -5.0(3) . . . . ?
C7 C8 C9 C10 171.75(18) . . . . ?
O4 C9 C10 F10 -43.7(2) . . . . ?
C8 C9 C10 F10 139.1(2) . . . . ?
O4 C9 C10 F11 -164.80(18) . . . . ?
C8 C9 C10 F11 18.0(3) . . . . ?
O4 C9 C10 F12 75.5(2) . . . . ?
C8 C9 C10 F12 -101.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 Cl 0.95 2.89 3.840(2) 176.2 3_545



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_6fak3_0m
_database_code_depnum_ccdc_archive 'CCDC 1021510'
_audit_update_record             
;
2014-08-27 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;

_audit_creation_date             2013-05-30T09:18:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H8 F48 O20 Ti4'
_chemical_formula_sum            'C40 H8 F48 O20 Ti4'
_chemical_formula_weight         1912.06

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7394(4)
_cell_length_b                   16.4156(4)
_cell_length_c                   29.3154(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.7070(10)
_cell_angle_gamma                90
_cell_volume                     6298.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8898
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      28.25

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

_exptl_crystal_description       cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3712
_exptl_special_details           
;
The intensity data was collected on a Bruker X8 Apex II 4K Kappa CCD
diffractometer using an exposure time of 8 seconds/frame.  A total of 1335
frames were collected with a frame width of 0.5° covering up to θ = 28.35°
        with 98.7% completeness accomplished.
;

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

_exptl_absorpt_coefficient_mu    0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_T_max  0.8227
_exptl_absorpt_process_details   
;
        SADABS (Bruker, 2004)
;

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.4
_diffrn_measurement_device_type  
;
        Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_number            55204
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             15531
_reflns_number_gt                12499
_reflns_threshold_expression     >2sigma(I)

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

_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0344P)²+6.1602P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15531
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0908
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   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'
F F 0.0171 0.0103 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.30292(3) 0.66262(2) 0.576610(13) 0.01724(8) Uani 1 1 d . . .
Ti2 Ti 0.29762(3) 0.87763(2) 0.554354(13) 0.01704(8) Uani 1 1 d . . .
Ti3 Ti 0.25219(3) 0.91339(2) 0.664851(13) 0.01988(9) Uani 1 1 d . . .
Ti4 Ti 0.19313(3) 0.70117(2) 0.668602(14) 0.01999(9) Uani 1 1 d . . .
F1 F 0.59985(12) 0.74220(9) 0.68748(5) 0.0410(4) Uani 1 1 d . . .
F2 F 0.60455(11) 0.61324(9) 0.69947(5) 0.0376(4) Uani 1 1 d . . .
F3 F 0.70548(11) 0.66845(12) 0.66526(6) 0.0496(5) Uani 1 1 d . . .
F4 F 0.45136(14) 0.56721(11) 0.46108(6) 0.0478(4) Uani 1 1 d . . .
F5 F 0.60684(13) 0.58199(12) 0.50198(6) 0.0526(5) Uani 1 1 d . . .
F6 F 0.51782(15) 0.68512(9) 0.46936(6) 0.0454(4) Uani 1 1 d . . .
F7 F 0.02113(12) 0.50511(9) 0.43753(6) 0.0407(4) Uani 1 1 d . . .
F8 F 0.10537(13) 0.60533(11) 0.42085(5) 0.0454(4) Uani 1 1 d . . .
F9 F -0.00391(11) 0.62666(9) 0.45840(6) 0.0368(4) Uani 1 1 d . . .
F10 F 0.25513(12) 0.33532(8) 0.55077(5) 0.0359(4) Uani 1 1 d . . .
F11 F 0.38734(10) 0.38378(8) 0.60354(5) 0.0290(3) Uani 1 1 d . . .
F12 F 0.24163(11) 0.38468(9) 0.61679(5) 0.0335(3) Uani 1 1 d . . .
F13 F 0.65806(11) 0.92416(10) 0.64522(5) 0.0393(4) Uani 1 1 d . . .
F14 F 0.63853(10) 0.82499(8) 0.59571(5) 0.0283(3) Uani 1 1 d . . .
F15 F 0.68849(10) 0.94119(9) 0.57800(6) 0.0358(3) Uani 1 1 d . . .
F16 F 0.41613(12) 1.17296(8) 0.57520(5) 0.0339(3) Uani 1 1 d . . .
F17 F 0.28632(12) 1.15046(9) 0.51377(7) 0.0484(4) Uani 1 1 d . . .
F18 F 0.43641(14) 1.15480(8) 0.50608(5) 0.0389(4) Uani 1 1 d . . .
F19 F 0.30507(16) 0.84718(13) 0.39284(7) 0.0631(6) Uani 1 1 d . . .
F20 F 0.30693(18) 0.72528(14) 0.42059(6) 0.0752(7) Uani 1 1 d . . .
F21 F 0.17325(13) 0.77339(11) 0.37161(5) 0.0461(4) Uani 1 1 d . . .
F22 F -0.07824(10) 0.80606(9) 0.45133(5) 0.0361(3) Uani 1 1 d . . .
F23 F -0.05875(10) 0.93375(9) 0.46735(6) 0.0351(3) Uani 1 1 d . . .
F24 F -0.03740(11) 0.84708(10) 0.52443(5) 0.0365(3) Uani 1 1 d . . .
F25 F 0.28222(11) 1.19532(8) 0.63769(5) 0.0327(3) Uani 1 1 d . . .
F26 F 0.27947(11) 1.19456(8) 0.71080(5) 0.0298(3) Uani 1 1 d . . .
F27 F 0.14684(10) 1.23310(8) 0.65431(5) 0.0275(3) Uani 1 1 d . . .
F28 F -0.11754(10) 1.03713(9) 0.63807(6) 0.0357(3) Uani 1 1 d . . .
F29 F -0.10234(10) 0.97677(10) 0.57589(5) 0.0382(4) Uani 1 1 d . . .
F30 F -0.08636(11) 0.90888(9) 0.64020(7) 0.0433(4) Uani 1 1 d . . .
F31 F 0.17358(14) 1.01228(13) 0.80060(6) 0.0582(5) Uani 1 1 d . . .
F32 F 0.30863(13) 0.97229(12) 0.85373(5) 0.0511(5) Uani 1 1 d . . .
F33 F 0.19101(18) 0.88686(13) 0.82014(7) 0.0708(6) Uani 1 1 d . . .
F34 F 0.60183(11) 0.96125(9) 0.79543(5) 0.0352(3) Uani 1 1 d . . .
F35 F 0.58269(12) 0.83166(10) 0.78804(6) 0.0446(4) Uani 1 1 d . . .
F36 F 0.59196(10) 0.90403(11) 0.72826(5) 0.0389(4) Uani 1 1 d . . .
F37 F 0.02035(13) 0.79460(11) 0.77994(6) 0.0477(4) Uani 1 1 d . . .
F38 F 0.03389(16) 0.66578(12) 0.78613(6) 0.0555(5) Uani 1 1 d . . .
F39 F -0.11076(12) 0.72030(17) 0.74965(6) 0.0758(8) Uani 1 1 d . . .
F40 F -0.18232(12) 0.75901(12) 0.57088(6) 0.0515(5) Uani 1 1 d . . .
F41 F -0.17924(12) 0.62939(11) 0.58178(5) 0.0453(4) Uani 1 1 d . . .
F42 F -0.08958(10) 0.68321(9) 0.54150(5) 0.0289(3) Uani 1 1 d . . .
F43A F 0.0374(3) 0.4565(3) 0.68347(18) 0.0666(13) Uani 0.503(4) 1 d PU A 1
F44A F 0.1747(3) 0.4001(2) 0.7138(2) 0.0691(12) Uani 0.503(4) 1 d PU A 1
F45A F 0.0947(5) 0.4533(3) 0.75780(17) 0.0778(13) Uani 0.503(4) 1 d PU A 1
F43B F 0.0980(6) 0.4263(3) 0.68199(19) 0.0836(13) Uani 0.497(4) 1 d PU A 2
F44B F 0.1668(3) 0.4154(3) 0.75688(19) 0.0699(14) Uani 0.497(4) 1 d PU A 2
F45B F 0.0364(3) 0.4834(3) 0.7311(2) 0.0719(12) Uani 0.497(4) 1 d PU A 2
F46 F 0.43716(13) 0.58568(10) 0.83426(5) 0.0457(4) Uani 1 1 d . A .
F47 F 0.50194(12) 0.63214(15) 0.78167(6) 0.0651(6) Uani 1 1 d . A .
F48 F 0.42719(15) 0.71201(11) 0.81771(6) 0.0565(5) Uani 1 1 d . A .
O1 O 0.29315(11) 0.76894(9) 0.56090(5) 0.0199(3) Uani 1 1 d . . .
O2 O 0.28680(11) 0.91363(9) 0.61045(5) 0.0190(3) Uani 1 1 d . . .
O3 O 0.22790(11) 0.80642(9) 0.66925(5) 0.0223(3) Uani 1 1 d . . .
O4 O 0.24210(11) 0.66097(9) 0.62266(5) 0.0205(3) Uani 1 1 d . . .
O5 O 0.44059(11) 0.66771(9) 0.62330(5) 0.0197(3) Uani 1 1 d . . .
O6 O 0.38829(11) 0.63825(9) 0.52896(5) 0.0220(3) Uani 1 1 d . . .
O7 O 0.18681(11) 0.63295(9) 0.52040(5) 0.0207(3) Uani 1 1 d . . .
O8 O 0.31793(11) 0.53494(9) 0.58495(5) 0.0204(3) Uani 1 1 d . . .
O9 O 0.44982(11) 0.87533(9) 0.57322(5) 0.0193(3) Uani 1 1 d . . .
O10 O 0.31726(11) 0.99783(9) 0.53628(5) 0.0211(3) Uani 1 1 d . . .
O11 O 0.29487(11) 0.85681(9) 0.48315(5) 0.0218(3) Uani 1 1 d . . .
O12 O 0.14792(11) 0.89009(9) 0.52346(5) 0.0196(3) Uani 1 1 d . . .
O13 O 0.25768(11) 1.04050(9) 0.66544(6) 0.0219(3) Uani 1 1 d . . .
O14 O 0.10264(11) 0.93322(9) 0.63921(5) 0.0212(3) Uani 1 1 d . . .
O15 O 0.22806(12) 0.93561(10) 0.73150(5) 0.0251(3) Uani 1 1 d . . .
O16 O 0.39659(11) 0.91235(10) 0.70531(5) 0.0225(3) Uani 1 1 d . . .
O17 O 0.11110(11) 0.72548(10) 0.71648(5) 0.0229(3) Uani 1 1 d . . .
O18 O 0.05363(11) 0.70545(10) 0.62087(5) 0.0222(3) Uani 1 1 d . . .
O19 O 0.14920(11) 0.58303(10) 0.68279(6) 0.0247(3) Uani 1 1 d . . .
O20 O 0.30965(11) 0.67795(9) 0.72547(5) 0.0225(3) Uani 1 1 d . . .
C1 C 0.61140(17) 0.67103(15) 0.66894(9) 0.0270(5) Uani 1 1 d . . .
C2 C 0.53033(15) 0.65830(12) 0.62054(8) 0.0192(4) Uani 1 1 d . . .
C3 C 0.55760(17) 0.63876(14) 0.58058(8) 0.0244(5) Uani 1 1 d . . .
H3 H 0.6274 0.6305 0.583 0.029 Uiso 1 1 calc R . .
C4 C 0.48235(16) 0.63106(12) 0.53648(8) 0.0198(4) Uani 1 1 d . . .
C5 C 0.51473(18) 0.61628(13) 0.49141(8) 0.0242(5) Uani 1 1 d . . .
C6 C 0.06730(18) 0.57520(14) 0.45369(8) 0.0278(5) Uani 1 1 d . . .
C7 C 0.15220(16) 0.56505(13) 0.50135(7) 0.0191(4) Uani 1 1 d . . .
C8 C 0.18322(17) 0.48865(13) 0.51857(8) 0.0220(4) Uani 1 1 d . . .
H8 H 0.1502 0.442 0.5016 0.026 Uiso 1 1 calc R . .
C9 C 0.26386(16) 0.47936(12) 0.56133(7) 0.0183(4) Uani 1 1 d . . .
C10 C 0.28752(17) 0.39389(13) 0.58311(8) 0.0231(4) Uani 1 1 d . . .
C11 C 0.25296(19) 0.79192(16) 0.40831(8) 0.0297(5) Uani 1 1 d . . .
C12 C 0.22273(17) 0.82449(13) 0.45109(7) 0.0214(4) Uani 1 1 d . . .
C13 C 0.12122(17) 0.81705(13) 0.45111(8) 0.0220(4) Uani 1 1 d . . .
H13 H 0.0737 0.7865 0.4268 0.026 Uiso 1 1 calc R . .
C14 C 0.09096(16) 0.85443(13) 0.48657(7) 0.0192(4) Uani 1 1 d . . .
C15 C -0.02283(17) 0.85993(14) 0.48246(8) 0.0247(5) Uani 1 1 d . . .
C16 C 0.62661(16) 0.90446(14) 0.59885(8) 0.0232(4) Uani 1 1 d . . .
C17 C 0.51561(15) 0.93118(13) 0.57621(7) 0.0175(4) Uani 1 1 d . . .
C18 C 0.49702(17) 1.01108(13) 0.56297(8) 0.0235(5) Uani 1 1 d . . .
H18 H 0.5525 1.0474 0.5662 0.028 Uiso 1 1 calc R . .
C19 C 0.39651(17) 1.03931(12) 0.54473(7) 0.0195(4) Uani 1 1 d . . .
C20 C 0.38228(19) 1.13092(14) 0.53466(8) 0.0261(5) Uani 1 1 d . . .
C21 C 0.22452(17) 1.18029(13) 0.66562(8) 0.0215(4) Uani 1 1 d . . .
C22 C 0.18764(16) 1.09155(12) 0.66012(7) 0.0183(4) Uani 1 1 d . . .
C23 C 0.08329(16) 1.07487(13) 0.64965(8) 0.0202(4) Uani 1 1 d . . .
H23 H 0.0365 1.1175 0.6497 0.024 Uiso 1 1 calc R . .
C24 C 0.04888(16) 0.99618(13) 0.63924(7) 0.0190(4) Uani 1 1 d . . .
C25 C -0.06589(16) 0.97915(13) 0.62340(8) 0.0233(5) Uani 1 1 d . . .
C26 C 0.2398(2) 0.95105(18) 0.81245(9) 0.0365(6) Uani 1 1 d . . .
C27 C 0.28895(18) 0.93500(14) 0.77289(8) 0.0237(5) Uani 1 1 d . . .
C28 C 0.39393(18) 0.92223(16) 0.78532(8) 0.0298(5) Uani 1 1 d . . .
H28 H 0.4336 0.9201 0.8181 0.036 Uiso 1 1 calc R . .
C29 C 0.44006(16) 0.91265(13) 0.75006(8) 0.0204(4) Uani 1 1 d . . .
C30 C 0.55606(17) 0.90196(15) 0.76530(8) 0.0263(5) Uani 1 1 d . . .
C31 C -0.12230(16) 0.69397(15) 0.57902(8) 0.0256(5) Uani 1 1 d . . .
C32 C -0.03452(15) 0.70346(13) 0.62553(8) 0.0191(4) Uani 1 1 d . . .
C33 C -0.05921(17) 0.70912(16) 0.66761(8) 0.0279(5) Uani 1 1 d . . .
H33 H -0.1285 0.7052 0.6671 0.033 Uiso 1 1 calc R . .
C34 C 0.01719(16) 0.72052(14) 0.71070(8) 0.0218(4) Uani 1 1 d . . .
C35 C -0.01132(19) 0.72625(18) 0.75693(9) 0.0344(6) Uani 1 1 d . . .
C36 C 0.1199(2) 0.46341(16) 0.72070(10) 0.0348(5) Uani 1 1 d U . .
C37 C 0.17959(17) 0.54210(14) 0.72039(8) 0.0241(5) Uani 1 1 d . A .
C38 C 0.26219(18) 0.56081(14) 0.76065(8) 0.0265(5) Uani 1 1 d . . .
H38 H 0.2754 0.5289 0.7889 0.032 Uiso 1 1 calc R A .
C39 C 0.32376(16) 0.62552(14) 0.75887(8) 0.0220(4) Uani 1 1 d . A .
C40 C 0.42419(19) 0.63875(16) 0.79872(9) 0.0313(5) 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
Ti1 O4 1.7909(15) . ?
Ti1 O1 1.7997(15) . ?
Ti1 O5 1.9706(14) . ?
Ti1 O7 1.9744(14) . ?
Ti1 O8 2.1128(15) . ?
Ti1 O6 2.1174(16) . ?
Ti2 O2 1.7957(15) . ?
Ti2 O1 1.7976(15) . ?
Ti2 O12 1.9899(14) . ?
Ti2 O9 1.9940(15) . ?
Ti2 O10 2.0818(15) . ?
Ti2 O11 2.1042(15) . ?
Ti3 O2 1.7974(15) . ?
Ti3 O3 1.7994(16) . ?
Ti3 O16 1.9779(15) . ?
Ti3 O14 1.9883(15) . ?
Ti3 O13 2.0878(15) . ?
Ti3 O15 2.1106(16) . ?
Ti4 O3 1.7911(16) . ?
Ti4 O4 1.8038(15) . ?
Ti4 O20 1.9658(15) . ?
Ti4 O18 2.0012(15) . ?
Ti4 O17 2.0885(16) . ?
Ti4 O19 2.1098(16) . ?
F1 C1 1.318(3) . ?
F2 C1 1.327(3) . ?
F3 C1 1.330(3) . ?
F4 C5 1.314(3) . ?
F5 C5 1.333(3) . ?
F6 C5 1.309(3) . ?
F7 C6 1.330(3) . ?
F8 C6 1.323(3) . ?
F9 C6 1.331(3) . ?
F10 C10 1.328(3) . ?
F11 C10 1.329(3) . ?
F12 C10 1.332(3) . ?
F13 C16 1.335(3) . ?
F14 C16 1.322(3) . ?
F15 C16 1.333(3) . ?
F16 C20 1.330(3) . ?
F17 C20 1.313(3) . ?
F18 C20 1.337(3) . ?
F19 C11 1.319(3) . ?
F20 C11 1.309(3) . ?
F21 C11 1.316(3) . ?
F22 C15 1.331(3) . ?
F23 C15 1.332(3) . ?
F24 C15 1.322(3) . ?
F25 C21 1.325(3) . ?
F26 C21 1.331(2) . ?
F27 C21 1.336(3) . ?
F28 C25 1.334(3) . ?
F29 C25 1.330(3) . ?
F30 C25 1.318(3) . ?
F31 C26 1.329(3) . ?
F32 C26 1.336(3) . ?
F33 C26 1.305(3) . ?
F34 C30 1.336(3) . ?
F35 C30 1.327(3) . ?
F36 C30 1.323(3) . ?
F37 C35 1.313(3) . ?
F38 C35 1.334(3) . ?
F39 C35 1.321(3) . ?
F40 C31 1.326(3) . ?
F41 C31 1.334(3) . ?
F42 C31 1.320(3) . ?
F43A C36 1.318(5) . ?
F44A C36 1.334(5) . ?
F45A C36 1.249(5) . ?
F43B C36 1.242(5) . ?
F44B C36 1.320(4) . ?
F45B C36 1.316(5) . ?
F46 C40 1.328(3) . ?
F47 C40 1.314(3) . ?
F48 C40 1.321(3) . ?
O5 C2 1.269(2) . ?
O6 C4 1.249(3) . ?
O7 C7 1.272(2) . ?
O8 C9 1.245(2) . ?
O9 C17 1.272(2) . ?
O10 C19 1.244(3) . ?
O11 C12 1.257(3) . ?
O12 C14 1.269(2) . ?
O13 C22 1.250(2) . ?
O14 C24 1.271(2) . ?
O15 C27 1.247(3) . ?
O16 C29 1.265(3) . ?
O17 C34 1.252(3) . ?
O18 C32 1.260(2) . ?
O19 C37 1.249(3) . ?
O20 C39 1.273(3) . ?
C1 C2 1.528(3) . ?
C2 C3 1.372(3) . ?
C3 C4 1.394(3) . ?
C3 H3 0.95 . ?
C4 C5 1.536(3) . ?
C6 C7 1.533(3) . ?
C7 C8 1.371(3) . ?
C8 C9 1.406(3) . ?
C8 H8 0.95 . ?
C9 C10 1.535(3) . ?
C11 C12 1.532(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.376(3) . ?
C13 H13 0.95 . ?
C14 C15 1.534(3) . ?
C16 C17 1.531(3) . ?
C17 C18 1.370(3) . ?
C18 C19 1.400(3) . ?
C18 H18 0.95 . ?
C19 C20 1.533(3) . ?
C21 C22 1.535(3) . ?
C22 C23 1.399(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.95 . ?
C24 C25 1.528(3) . ?
C26 C27 1.532(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.376(3) . ?
C28 H28 0.95 . ?
C29 C30 1.529(3) . ?
C31 C32 1.529(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.95 . ?
C34 C35 1.524(3) . ?
C36 C37 1.531(3) . ?
C37 C38 1.400(3) . ?
C38 C39 1.369(3) . ?
C38 H38 0.95 . ?
C39 C40 1.528(3) . ?

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
O4 Ti1 O1 101.06(7) . . ?
O4 Ti1 O5 92.66(6) . . ?
O1 Ti1 O5 96.76(7) . . ?
O4 Ti1 O7 100.46(7) . . ?
O1 Ti1 O7 92.70(6) . . ?
O5 Ti1 O7 162.06(6) . . ?
O4 Ti1 O8 87.09(7) . . ?
O1 Ti1 O8 171.37(7) . . ?
O5 Ti1 O8 85.55(6) . . ?
O7 Ti1 O8 82.97(6) . . ?
O4 Ti1 O6 166.77(7) . . ?
O1 Ti1 O6 91.58(7) . . ?
O5 Ti1 O6 81.89(6) . . ?
O7 Ti1 O6 82.64(6) . . ?
O8 Ti1 O6 80.49(6) . . ?
O2 Ti2 O1 102.35(7) . . ?
O2 Ti2 O12 91.20(6) . . ?
O1 Ti2 O12 94.95(6) . . ?
O2 Ti2 O9 97.13(6) . . ?
O1 Ti2 O9 91.07(6) . . ?
O12 Ti2 O9 168.45(6) . . ?
O2 Ti2 O10 88.54(6) . . ?
O1 Ti2 O10 168.31(7) . . ?
O12 Ti2 O10 89.01(6) . . ?
O9 Ti2 O10 83.25(6) . . ?
O2 Ti2 O11 168.66(7) . . ?
O1 Ti2 O11 87.35(7) . . ?
O12 Ti2 O11 82.00(6) . . ?
O9 Ti2 O11 88.46(6) . . ?
O10 Ti2 O11 82.30(6) . . ?
O2 Ti3 O3 99.82(7) . . ?
O2 Ti3 O16 92.54(7) . . ?
O3 Ti3 O16 97.04(7) . . ?
O2 Ti3 O14 100.72(7) . . ?
O3 Ti3 O14 89.66(7) . . ?
O16 Ti3 O14 163.93(6) . . ?
O2 Ti3 O13 89.23(7) . . ?
O3 Ti3 O13 169.03(7) . . ?
O16 Ti3 O13 88.66(6) . . ?
O14 Ti3 O13 82.54(6) . . ?
O2 Ti3 O15 168.36(7) . . ?
O3 Ti3 O15 91.00(7) . . ?
O16 Ti3 O15 81.82(6) . . ?
O14 Ti3 O15 83.48(6) . . ?
O13 Ti3 O15 80.51(6) . . ?
O3 Ti4 O4 101.65(7) . . ?
O3 Ti4 O20 91.84(7) . . ?
O4 Ti4 O20 99.77(7) . . ?
O3 Ti4 O18 99.75(7) . . ?
O4 Ti4 O18 89.21(6) . . ?
O20 Ti4 O18 163.65(7) . . ?
O3 Ti4 O17 90.31(7) . . ?
O4 Ti4 O17 166.37(7) . . ?
O20 Ti4 O17 86.21(6) . . ?
O18 Ti4 O17 82.26(6) . . ?
O3 Ti4 O19 167.42(7) . . ?
O4 Ti4 O19 90.28(7) . . ?
O20 Ti4 O19 82.10(6) . . ?
O18 Ti4 O19 84.23(6) . . ?
O17 Ti4 O19 78.34(6) . . ?
Ti2 O1 Ti1 170.98(9) . . ?
Ti2 O2 Ti3 158.41(9) . . ?
Ti4 O3 Ti3 174.43(10) . . ?
Ti1 O4 Ti4 157.35(9) . . ?
C2 O5 Ti1 134.14(14) . . ?
C4 O6 Ti1 130.74(14) . . ?
C7 O7 Ti1 132.97(14) . . ?
C9 O8 Ti1 129.91(13) . . ?
C17 O9 Ti2 131.99(14) . . ?
C19 O10 Ti2 129.91(14) . . ?
C12 O11 Ti2 125.61(14) . . ?
C14 O12 Ti2 128.67(14) . . ?
C22 O13 Ti3 130.15(14) . . ?
C24 O14 Ti3 131.84(14) . . ?
C27 O15 Ti3 130.66(15) . . ?
C29 O16 Ti3 133.85(15) . . ?
C34 O17 Ti4 129.88(14) . . ?
C32 O18 Ti4 132.16(14) . . ?
C37 O19 Ti4 129.00(15) . . ?
C39 O20 Ti4 132.64(14) . . ?
F1 C1 F2 108.3(2) . . ?
F1 C1 F3 107.7(2) . . ?
F2 C1 F3 107.6(2) . . ?
F1 C1 C2 111.02(19) . . ?
F2 C1 C2 110.31(18) . . ?
F3 C1 C2 111.85(19) . . ?
O5 C2 C3 127.3(2) . . ?
O5 C2 C1 111.84(19) . . ?
C3 C2 C1 120.89(19) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O6 C4 C3 126.2(2) . . ?
O6 C4 C5 114.71(19) . . ?
C3 C4 C5 119.00(19) . . ?
F6 C5 F4 108.0(2) . . ?
F6 C5 F5 108.0(2) . . ?
F4 C5 F5 106.58(19) . . ?
F6 C5 C4 110.47(18) . . ?
F4 C5 C4 111.91(19) . . ?
F5 C5 C4 111.69(19) . . ?
F8 C6 F7 108.4(2) . . ?
F8 C6 F9 107.69(19) . . ?
F7 C6 F9 107.46(19) . . ?
F8 C6 C7 110.13(19) . . ?
F7 C6 C7 112.28(19) . . ?
F9 C6 C7 110.72(19) . . ?
O7 C7 C8 127.38(19) . . ?
O7 C7 C6 112.60(18) . . ?
C8 C7 C6 120.02(19) . . ?
C7 C8 C9 119.99(19) . . ?
C7 C8 H8 120 . . ?
C9 C8 H8 120 . . ?
O8 C9 C8 126.26(19) . . ?
O8 C9 C10 115.04(18) . . ?
C8 C9 C10 118.67(18) . . ?
F10 C10 F11 107.87(18) . . ?
F10 C10 F12 108.39(19) . . ?
F11 C10 F12 107.94(18) . . ?
F10 C10 C9 112.46(18) . . ?
F11 C10 C9 111.13(18) . . ?
F12 C10 C9 108.91(18) . . ?
F20 C11 F21 107.0(2) . . ?
F20 C11 F19 110.4(2) . . ?
F21 C11 F19 106.3(2) . . ?
F20 C11 C12 109.8(2) . . ?
F21 C11 C12 112.6(2) . . ?
F19 C11 C12 110.6(2) . . ?
O11 C12 C13 126.6(2) . . ?
O11 C12 C11 114.2(2) . . ?
C13 C12 C11 119.2(2) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O12 C14 C13 126.9(2) . . ?
O12 C14 C15 112.94(19) . . ?
C13 C14 C15 120.13(19) . . ?
F24 C15 F22 108.36(19) . . ?
F24 C15 F23 107.98(19) . . ?
F22 C15 F23 107.43(18) . . ?
F24 C15 C14 110.89(18) . . ?
F22 C15 C14 111.82(19) . . ?
F23 C15 C14 110.21(18) . . ?
F14 C16 F15 107.75(18) . . ?
F14 C16 F13 107.54(19) . . ?
F15 C16 F13 107.66(18) . . ?
F14 C16 C17 112.39(17) . . ?
F15 C16 C17 111.22(18) . . ?
F13 C16 C17 110.09(18) . . ?
O9 C17 C18 127.12(19) . . ?
O9 C17 C16 114.64(18) . . ?
C18 C17 C16 118.20(19) . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
O10 C19 C18 126.7(2) . . ?
O10 C19 C20 116.49(19) . . ?
C18 C19 C20 116.84(19) . . ?
F17 C20 F16 108.6(2) . . ?
F17 C20 F18 107.9(2) . . ?
F16 C20 F18 107.33(19) . . ?
F17 C20 C19 112.35(19) . . ?
F16 C20 C19 110.34(18) . . ?
F18 C20 C19 110.21(19) . . ?
F25 C21 F26 108.50(18) . . ?
F25 C21 F27 107.98(18) . . ?
F26 C21 F27 107.55(17) . . ?
F25 C21 C22 110.63(17) . . ?
F26 C21 C22 109.95(17) . . ?
F27 C21 C22 112.12(18) . . ?
O13 C22 C23 126.52(19) . . ?
O13 C22 C21 113.98(18) . . ?
C23 C22 C21 119.50(19) . . ?
C24 C23 C22 119.46(19) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
O14 C24 C23 127.06(19) . . ?
O14 C24 C25 113.42(18) . . ?
C23 C24 C25 119.46(19) . . ?
F30 C25 F29 108.09(19) . . ?
F30 C25 F28 108.01(19) . . ?
F29 C25 F28 106.91(18) . . ?
F30 C25 C24 111.37(18) . . ?
F29 C25 C24 110.41(18) . . ?
F28 C25 C24 111.87(18) . . ?
F33 C26 F31 108.0(2) . . ?
F33 C26 F32 108.3(2) . . ?
F31 C26 F32 106.2(2) . . ?
F33 C26 C27 111.1(2) . . ?
F31 C26 C27 110.9(2) . . ?
F32 C26 C27 112.2(2) . . ?
O15 C27 C28 126.2(2) . . ?
O15 C27 C26 114.6(2) . . ?
C28 C27 C26 119.2(2) . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
O16 C29 C28 126.8(2) . . ?
O16 C29 C30 115.1(2) . . ?
C28 C29 C30 118.09(19) . . ?
F36 C30 F35 108.7(2) . . ?
F36 C30 F34 107.8(2) . . ?
F35 C30 F34 107.39(18) . . ?
F36 C30 C29 111.90(18) . . ?
F35 C30 C29 110.50(19) . . ?
F34 C30 C29 110.42(19) . . ?
F42 C31 F40 108.0(2) . . ?
F42 C31 F41 107.38(19) . . ?
F40 C31 F41 107.86(19) . . ?
F42 C31 C32 112.35(18) . . ?
F40 C31 C32 110.93(19) . . ?
F41 C31 C32 110.17(19) . . ?
O18 C32 C33 126.98(19) . . ?
O18 C32 C31 115.45(18) . . ?
C33 C32 C31 117.57(19) . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
O17 C34 C33 126.5(2) . . ?
O17 C34 C35 114.13(19) . . ?
C33 C34 C35 119.3(2) . . ?
F37 C35 F39 108.1(2) . . ?
F37 C35 F38 106.8(2) . . ?
F39 C35 F38 107.8(2) . . ?
F37 C35 C34 112.0(2) . . ?
F39 C35 C34 112.6(2) . . ?
F38 C35 C34 109.2(2) . . ?
F43B C36 F45A 132.5(4) . . ?
F43B C36 F45B 110.4(5) . . ?
F45A C36 F45B 48.6(3) . . ?
F45A C36 F43A 108.2(4) . . ?
F45B C36 F43A 67.8(4) . . ?
F43B C36 F44B 111.4(4) . . ?
F45A C36 F44B 54.4(4) . . ?
F45B C36 F44B 102.0(4) . . ?
F43A C36 F44B 134.4(3) . . ?
F43B C36 F44A 58.0(4) . . ?
F45A C36 F44A 110.3(4) . . ?
F45B C36 F44A 143.3(3) . . ?
F43A C36 F44A 100.9(4) . . ?
F44B C36 F44A 59.9(3) . . ?
F43B C36 C37 113.0(3) . . ?
F45A C36 C37 114.1(3) . . ?
F45B C36 C37 107.3(3) . . ?
F43A C36 C37 113.3(3) . . ?
F44B C36 C37 112.1(2) . . ?
F44A C36 C37 109.2(3) . . ?
O19 C37 C38 126.4(2) . . ?
O19 C37 C36 115.0(2) . . ?
C38 C37 C36 118.6(2) . . ?
C39 C38 C37 119.3(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
O20 C39 C38 127.0(2) . . ?
O20 C39 C40 112.50(19) . . ?
C38 C39 C40 120.4(2) . . ?
F47 C40 F48 108.1(2) . . ?
F47 C40 F46 108.3(2) . . ?
F48 C40 F46 106.7(2) . . ?
F47 C40 C39 110.3(2) . . ?
F48 C40 C39 110.9(2) . . ?
F46 C40 C39 112.4(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti2 O2 Ti3 -26.2(3) . . . . ?
O12 Ti2 O2 Ti3 69.1(2) . . . . ?
O9 Ti2 O2 Ti3 -118.9(2) . . . . ?
O10 Ti2 O2 Ti3 158.1(2) . . . . ?
O11 Ti2 O2 Ti3 122.0(3) . . . . ?
O3 Ti3 O2 Ti2 17.8(3) . . . . ?
O16 Ti3 O2 Ti2 115.4(2) . . . . ?
O14 Ti3 O2 Ti2 -73.7(2) . . . . ?
O13 Ti3 O2 Ti2 -156.0(2) . . . . ?
O15 Ti3 O2 Ti2 176.0(2) . . . . ?
O1 Ti1 O4 Ti4 -19.4(2) . . . . ?
O5 Ti1 O4 Ti4 78.0(2) . . . . ?
O7 Ti1 O4 Ti4 -114.3(2) . . . . ?
O8 Ti1 O4 Ti4 163.4(2) . . . . ?
O6 Ti1 O4 Ti4 143.3(2) . . . . ?
O3 Ti4 O4 Ti1 -2.0(2) . . . . ?
O20 Ti4 O4 Ti1 -95.9(2) . . . . ?
O18 Ti4 O4 Ti1 97.8(2) . . . . ?
O17 Ti4 O4 Ti1 148.9(2) . . . . ?
O19 Ti4 O4 Ti1 -178.0(2) . . . . ?
O4 Ti1 O5 C2 167.07(19) . . . . ?
O1 Ti1 O5 C2 -91.5(2) . . . . ?
O7 Ti1 O5 C2 29.9(3) . . . . ?
O8 Ti1 O5 C2 80.20(19) . . . . ?
O6 Ti1 O5 C2 -0.82(19) . . . . ?
O4 Ti1 O6 C4 -64.5(4) . . . . ?
O1 Ti1 O6 C4 98.48(19) . . . . ?
O5 Ti1 O6 C4 1.87(18) . . . . ?
O7 Ti1 O6 C4 -169.00(19) . . . . ?
O8 Ti1 O6 C4 -84.94(19) . . . . ?
O4 Ti1 O7 C7 -89.7(2) . . . . ?
O1 Ti1 O7 C7 168.5(2) . . . . ?
O5 Ti1 O7 C7 46.6(3) . . . . ?
O8 Ti1 O7 C7 -3.98(19) . . . . ?
O6 Ti1 O7 C7 77.3(2) . . . . ?
O4 Ti1 O8 C9 97.85(19) . . . . ?
O5 Ti1 O8 C9 -169.25(19) . . . . ?
O7 Ti1 O8 C9 -3.07(18) . . . . ?
O6 Ti1 O8 C9 -86.74(18) . . . . ?
O2 Ti2 O9 C17 -80.00(18) . . . . ?
O1 Ti2 O9 C17 177.42(18) . . . . ?
O12 Ti2 O9 C17 55.9(4) . . . . ?
O10 Ti2 O9 C17 7.67(18) . . . . ?
O11 Ti2 O9 C17 90.10(18) . . . . ?
O2 Ti2 O10 C19 87.40(19) . . . . ?
O1 Ti2 O10 C19 -71.3(4) . . . . ?
O12 Ti2 O10 C19 178.62(19) . . . . ?
O9 Ti2 O10 C19 -9.96(18) . . . . ?
O11 Ti2 O10 C19 -99.31(19) . . . . ?
O2 Ti2 O11 C12 -85.1(4) . . . . ?
O1 Ti2 O11 C12 63.92(17) . . . . ?
O12 Ti2 O11 C12 -31.46(17) . . . . ?
O9 Ti2 O11 C12 155.07(17) . . . . ?
O10 Ti2 O11 C12 -121.54(17) . . . . ?
O2 Ti2 O12 C14 -156.87(18) . . . . ?
O1 Ti2 O12 C14 -54.37(18) . . . . ?
O9 Ti2 O12 C14 66.8(4) . . . . ?
O10 Ti2 O12 C14 114.62(18) . . . . ?
O11 Ti2 O12 C14 32.25(17) . . . . ?
O2 Ti3 O13 C22 112.93(18) . . . . ?
O3 Ti3 O13 C22 -32.9(4) . . . . ?
O16 Ti3 O13 C22 -154.51(18) . . . . ?
O14 Ti3 O13 C22 12.02(18) . . . . ?
O15 Ti3 O13 C22 -72.58(18) . . . . ?
O2 Ti3 O14 C24 -104.69(19) . . . . ?
O3 Ti3 O14 C24 155.38(19) . . . . ?
O16 Ti3 O14 C24 40.4(4) . . . . ?
O13 Ti3 O14 C24 -16.90(19) . . . . ?
O15 Ti3 O14 C24 64.34(19) . . . . ?
O2 Ti3 O15 C27 -68.9(4) . . . . ?
O3 Ti3 O15 C27 89.6(2) . . . . ?
O16 Ti3 O15 C27 -7.3(2) . . . . ?
O14 Ti3 O15 C27 179.2(2) . . . . ?
O13 Ti3 O15 C27 -97.3(2) . . . . ?
O2 Ti3 O16 C29 179.1(2) . . . . ?
O3 Ti3 O16 C29 -80.7(2) . . . . ?
O14 Ti3 O16 C29 33.4(4) . . . . ?
O13 Ti3 O16 C29 89.9(2) . . . . ?
O15 Ti3 O16 C29 9.3(2) . . . . ?
O3 Ti4 O17 C34 114.8(2) . . . . ?
O4 Ti4 O17 C34 -36.8(4) . . . . ?
O20 Ti4 O17 C34 -153.4(2) . . . . ?
O18 Ti4 O17 C34 14.97(19) . . . . ?
O19 Ti4 O17 C34 -70.7(2) . . . . ?
O3 Ti4 O18 C32 -103.6(2) . . . . ?
O4 Ti4 O18 C32 154.7(2) . . . . ?
O20 Ti4 O18 C32 30.9(4) . . . . ?
O17 Ti4 O18 C32 -14.67(19) . . . . ?
O19 Ti4 O18 C32 64.3(2) . . . . ?
O3 Ti4 O19 C37 -44.2(4) . . . . ?
O4 Ti4 O19 C37 117.47(19) . . . . ?
O20 Ti4 O19 C37 17.65(19) . . . . ?
O18 Ti4 O19 C37 -153.3(2) . . . . ?
O17 Ti4 O19 C37 -70.08(19) . . . . ?
O3 Ti4 O20 C39 151.2(2) . . . . ?
O4 Ti4 O20 C39 -106.7(2) . . . . ?
O18 Ti4 O20 C39 15.9(4) . . . . ?
O17 Ti4 O20 C39 61.0(2) . . . . ?
O19 Ti4 O20 C39 -17.7(2) . . . . ?
Ti1 O5 C2 C3 -1.4(3) . . . . ?
Ti1 O5 C2 C1 178.89(14) . . . . ?
F1 C1 C2 O5 -54.1(3) . . . . ?
F2 C1 C2 O5 66.0(2) . . . . ?
F3 C1 C2 O5 -174.34(19) . . . . ?
F1 C1 C2 C3 126.2(2) . . . . ?
F2 C1 C2 C3 -113.8(2) . . . . ?
F3 C1 C2 C3 5.9(3) . . . . ?
O5 C2 C3 C4 3.2(4) . . . . ?
C1 C2 C3 C4 -177.2(2) . . . . ?
Ti1 O6 C4 C3 -0.8(3) . . . . ?
Ti1 O6 C4 C5 -177.81(13) . . . . ?
C2 C3 C4 O6 -2.0(4) . . . . ?
C2 C3 C4 C5 174.9(2) . . . . ?
O6 C4 C5 F6 81.4(2) . . . . ?
C3 C4 C5 F6 -95.9(3) . . . . ?
O6 C4 C5 F4 -39.0(3) . . . . ?
C3 C4 C5 F4 143.7(2) . . . . ?
O6 C4 C5 F5 -158.4(2) . . . . ?
C3 C4 C5 F5 24.3(3) . . . . ?
Ti1 O7 C7 C8 6.8(4) . . . . ?
Ti1 O7 C7 C6 -172.55(15) . . . . ?
F8 C6 C7 O7 68.5(3) . . . . ?
F7 C6 C7 O7 -170.6(2) . . . . ?
F9 C6 C7 O7 -50.5(3) . . . . ?
F8 C6 C7 C8 -110.9(2) . . . . ?
F7 C6 C7 C8 10.0(3) . . . . ?
F9 C6 C7 C8 130.1(2) . . . . ?
O7 C7 C8 C9 -1.8(4) . . . . ?
C6 C7 C8 C9 177.5(2) . . . . ?
Ti1 O8 C9 C8 7.8(3) . . . . ?
Ti1 O8 C9 C10 -169.92(14) . . . . ?
C7 C8 C9 O8 -5.6(4) . . . . ?
C7 C8 C9 C10 172.1(2) . . . . ?
O8 C9 C10 F10 -158.52(19) . . . . ?
C8 C9 C10 F10 23.6(3) . . . . ?
O8 C9 C10 F11 -37.5(3) . . . . ?
C8 C9 C10 F11 144.6(2) . . . . ?
O8 C9 C10 F12 81.3(2) . . . . ?
C8 C9 C10 F12 -96.6(2) . . . . ?
Ti2 O11 C12 C13 19.5(3) . . . . ?
Ti2 O11 C12 C11 -161.25(14) . . . . ?
F20 C11 C12 O11 73.5(3) . . . . ?
F21 C11 C12 O11 -167.4(2) . . . . ?
F19 C11 C12 O11 -48.5(3) . . . . ?
F20 C11 C12 C13 -107.2(3) . . . . ?
F21 C11 C12 C13 11.9(3) . . . . ?
F19 C11 C12 C13 130.8(2) . . . . ?
O11 C12 C13 C14 6.7(3) . . . . ?
C11 C12 C13 C14 -172.5(2) . . . . ?
Ti2 O12 C14 C13 -20.6(3) . . . . ?
Ti2 O12 C14 C15 162.62(14) . . . . ?
C12 C13 C14 O12 -7.4(3) . . . . ?
C12 C13 C14 C15 169.2(2) . . . . ?
O12 C14 C15 F24 -42.9(3) . . . . ?
C13 C14 C15 F24 140.0(2) . . . . ?
O12 C14 C15 F22 -164.01(19) . . . . ?
C13 C14 C15 F22 18.9(3) . . . . ?
O12 C14 C15 F23 76.6(2) . . . . ?
C13 C14 C15 F23 -100.5(2) . . . . ?
Ti2 O9 C17 C18 -5.6(3) . . . . ?
Ti2 O9 C17 C16 172.11(13) . . . . ?
F14 C16 C17 O9 22.8(3) . . . . ?
F15 C16 C17 O9 143.72(19) . . . . ?
F13 C16 C17 O9 -97.0(2) . . . . ?
F14 C16 C17 C18 -159.26(19) . . . . ?
F15 C16 C17 C18 -38.4(3) . . . . ?
F13 C16 C17 C18 80.9(3) . . . . ?
O9 C17 C18 C19 1.4(4) . . . . ?
C16 C17 C18 C19 -176.2(2) . . . . ?
Ti2 O10 C19 C18 10.4(3) . . . . ?
Ti2 O10 C19 C20 -168.82(14) . . . . ?
C17 C18 C19 O10 -4.1(4) . . . . ?
C17 C18 C19 C20 175.1(2) . . . . ?
O10 C19 C20 F17 -6.3(3) . . . . ?
C18 C19 C20 F17 174.4(2) . . . . ?
O10 C19 C20 F16 115.0(2) . . . . ?
C18 C19 C20 F16 -64.3(3) . . . . ?
O10 C19 C20 F18 -126.7(2) . . . . ?
C18 C19 C20 F18 54.0(3) . . . . ?
Ti3 O13 C22 C23 -3.6(3) . . . . ?
Ti3 O13 C22 C21 176.98(13) . . . . ?
F25 C21 C22 O13 52.2(2) . . . . ?
F26 C21 C22 O13 -67.6(2) . . . . ?
F27 C21 C22 O13 172.81(18) . . . . ?
F25 C21 C22 C23 -127.3(2) . . . . ?
F26 C21 C22 C23 112.9(2) . . . . ?
F27 C21 C22 C23 -6.7(3) . . . . ?
O13 C22 C23 C24 -6.9(3) . . . . ?
C21 C22 C23 C24 172.52(19) . . . . ?
Ti3 O14 C24 C23 13.7(3) . . . . ?
Ti3 O14 C24 C25 -169.45(14) . . . . ?
C22 C23 C24 O14 2.2(3) . . . . ?
C22 C23 C24 C25 -174.5(2) . . . . ?
O14 C24 C25 F30 38.8(3) . . . . ?
C23 C24 C25 F30 -144.1(2) . . . . ?
O14 C24 C25 F29 -81.3(2) . . . . ?
C23 C24 C25 F29 95.8(2) . . . . ?
O14 C24 C25 F28 159.74(19) . . . . ?
C23 C24 C25 F28 -23.1(3) . . . . ?
Ti3 O15 C27 C28 3.2(4) . . . . ?
Ti3 O15 C27 C26 -177.55(16) . . . . ?
F33 C26 C27 O15 76.2(3) . . . . ?
F31 C26 C27 O15 -43.9(3) . . . . ?
F32 C26 C27 O15 -162.5(2) . . . . ?
F33 C26 C27 C28 -104.5(3) . . . . ?
F31 C26 C27 C28 135.4(2) . . . . ?
F32 C26 C27 C28 16.9(4) . . . . ?
O15 C27 C28 C29 3.2(4) . . . . ?
C26 C27 C28 C29 -176.1(2) . . . . ?
Ti3 O16 C29 C28 -7.1(4) . . . . ?
Ti3 O16 C29 C30 173.52(15) . . . . ?
C27 C28 C29 O16 -1.6(4) . . . . ?
C27 C28 C29 C30 177.7(2) . . . . ?
O16 C29 C30 F36 7.6(3) . . . . ?
C28 C29 C30 F36 -171.8(2) . . . . ?
O16 C29 C30 F35 -113.6(2) . . . . ?
C28 C29 C30 F35 67.0(3) . . . . ?
O16 C29 C30 F34 127.7(2) . . . . ?
C28 C29 C30 F34 -51.7(3) . . . . ?
Ti4 O18 C32 C33 10.0(4) . . . . ?
Ti4 O18 C32 C31 -170.17(15) . . . . ?
F42 C31 C32 O18 4.8(3) . . . . ?
F40 C31 C32 O18 -116.2(2) . . . . ?
F41 C31 C32 O18 124.5(2) . . . . ?
F42 C31 C32 C33 -175.4(2) . . . . ?
F40 C31 C32 C33 63.6(3) . . . . ?
F41 C31 C32 C33 -55.7(3) . . . . ?
O18 C32 C33 C34 1.9(4) . . . . ?
C31 C32 C33 C34 -177.9(2) . . . . ?
Ti4 O17 C34 C33 -10.8(4) . . . . ?
Ti4 O17 C34 C35 167.87(16) . . . . ?
C32 C33 C34 O17 -1.1(4) . . . . ?
C32 C33 C34 C35 -179.7(2) . . . . ?
O17 C34 C35 F37 58.3(3) . . . . ?
C33 C34 C35 F37 -123.0(2) . . . . ?
O17 C34 C35 F39 -179.6(2) . . . . ?
C33 C34 C35 F39 -0.8(4) . . . . ?
O17 C34 C35 F38 -59.9(3) . . . . ?
C33 C34 C35 F38 118.9(2) . . . . ?
Ti4 O19 C37 C38 -9.9(4) . . . . ?
Ti4 O19 C37 C36 171.31(16) . . . . ?
F43B C36 C37 O19 40.9(5) . . . . ?
F45A C36 C37 O19 -132.6(4) . . . . ?
F45B C36 C37 O19 -81.0(4) . . . . ?
F43A C36 C37 O19 -8.2(5) . . . . ?
F44B C36 C37 O19 167.8(4) . . . . ?
F44A C36 C37 O19 103.4(4) . . . . ?
F43B C36 C37 C38 -138.0(5) . . . . ?
F45A C36 C37 C38 48.5(5) . . . . ?
F45B C36 C37 C38 100.2(4) . . . . ?
F43A C36 C37 C38 172.9(4) . . . . ?
F44B C36 C37 C38 -11.1(5) . . . . ?
F44A C36 C37 C38 -75.5(4) . . . . ?
O19 C37 C38 C39 -6.4(4) . . . . ?
C36 C37 C38 C39 172.3(2) . . . . ?
Ti4 O20 C39 C38 9.7(4) . . . . ?
Ti4 O20 C39 C40 -173.09(16) . . . . ?
C37 C38 C39 O20 7.4(4) . . . . ?
C37 C38 C39 C40 -169.6(2) . . . . ?
O20 C39 C40 F47 -61.2(3) . . . . ?
C38 C39 C40 F47 116.3(3) . . . . ?
O20 C39 C40 F48 58.6(3) . . . . ?
C38 C39 C40 F48 -124.0(2) . . . . ?
O20 C39 C40 F46 177.9(2) . . . . ?
C38 C39 C40 F46 -4.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 F42 0.95 2.42 3.367(2) 172 3_566
C23 H23 F38 0.95 2.49 3.195(3) 130.8 2_556
C33 H33 F3 0.95 2.34 3.281(3) 168.9 1_455



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# END of CIF
