# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_CCDC-894849

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C4 F9 O3 S), C10 H10 O2 Ti, C4 H8 O, H2 O'
_chemical_formula_sum            'C22 H20 F18 O10 S2 Ti'
_chemical_formula_weight         898.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   16.1896(17)
_cell_length_b                   12.8505(13)
_cell_length_c                   19.6306(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.945(6)
_cell_angle_gamma                90.00
_cell_volume                     3538.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6912
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.58

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8722
_exptl_absorpt_correction_T_max  0.8976
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23243
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6888
_reflns_number_gt                5233
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.0863P)²+1.3052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6888
_refine_ls_number_parameters     534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0354(2) 0.6156(3) 0.6370(2) 0.0459(8) Uani 1 1 d . . .
H1 H 1.0290 0.5811 0.5901 0.055 Uiso 1 1 calc R . .
C2 C 1.0909(2) 0.7013(3) 0.6734(2) 0.0483(8) Uani 1 1 d . . .
H2 H 1.1300 0.7384 0.6560 0.058 Uiso 1 1 calc R . .
C3 C 1.0897(2) 0.7216(3) 0.7429(2) 0.0465(8) Uani 1 1 d . . .
H3 H 1.1283 0.7739 0.7824 0.056 Uiso 1 1 calc R . .
C4 C 1.0336(2) 0.6448(3) 0.7509(2) 0.0458(8) Uani 1 1 d . . .
H4 H 1.0253 0.6353 0.7966 0.055 Uiso 1 1 calc R . .
C5 C 0.9983(2) 0.5783(3) 0.68524(18) 0.0425(7) Uani 1 1 d . . .
H5 H 0.9620 0.5140 0.6774 0.051 Uiso 1 1 calc R . .
C6 C 0.8346(2) 0.6535(3) 0.52181(19) 0.0444(7) Uani 1 1 d . . .
H6 H 0.8542 0.5965 0.4997 0.053 Uiso 1 1 calc R . .
C7 C 0.8292(2) 0.7585(3) 0.50181(19) 0.0481(8) Uani 1 1 d . . .
H7 H 0.8433 0.7889 0.4629 0.058 Uiso 1 1 calc R . .
C8 C 0.7875(2) 0.8089(3) 0.5403(2) 0.0476(8) Uani 1 1 d . . .
H8 H 0.7682 0.8822 0.5332 0.057 Uiso 1 1 calc R . .
C9 C 0.7677(2) 0.7376(3) 0.5818(2) 0.0494(8) Uani 1 1 d . . .
H9 H 0.7322 0.7514 0.6092 0.059 Uiso 1 1 calc R . .
C10 C 0.7983(2) 0.6427(3) 0.5732(2) 0.0477(8) Uani 1 1 d . . .
H10 H 0.7872 0.5766 0.5923 0.057 Uiso 1 1 calc R . .
C11 C 0.2122(2) 0.6823(3) 0.5104(2) 0.0503(8) Uani 1 1 d . . .
C12 C 0.2743(2) 0.7630(3) 0.5022(2) 0.0475(8) Uani 1 1 d . . .
C13 C 0.3839(2) 0.7434(3) 0.5424(2) 0.0485(8) Uani 1 1 d . A .
C14 C 0.4340(2) 0.8409(3) 0.52858(18) 0.0434(7) Uani 1 1 d . . .
C15 C 0.3150(2) 1.0224(3) 0.7681(2) 0.0468(8) Uani 1 1 d . . .
C16 C 0.3629(2) 0.9209(3) 0.7871(2) 0.0496(8) Uani 1 1 d . . .
C17 C 0.4683(2) 0.9000(3) 0.8339(2) 0.0463(8) Uani 1 1 d . B .
C18 C 0.5081(2) 0.7907(3) 0.8461(2) 0.0462(8) Uani 1 1 d . . .
C19 C 0.7723(2) 0.8616(3) 0.7892(2) 0.0477(8) Uani 1 1 d . . .
H19A H 0.8350 0.8425 0.8318 0.057 Uiso 1 1 calc R . .
H19B H 0.7290 0.8037 0.7781 0.057 Uiso 1 1 calc R . .
C20 C 0.7373(2) 0.9551(3) 0.8084(2) 0.0486(8) Uani 1 1 d . . .
H20A H 0.7900 0.9933 0.8501 0.058 Uiso 1 1 calc R . .
H20B H 0.6931 0.9366 0.8261 0.058 Uiso 1 1 calc R . .
C21 C 0.6890(2) 1.0197(3) 0.73681(18) 0.0431(7) Uani 1 1 d . . .
H21A H 0.7035 1.0928 0.7494 0.052 Uiso 1 1 calc R . .
H21B H 0.6205 1.0102 0.7107 0.052 Uiso 1 1 calc R . .
C22 C 0.7273(3) 0.9823(3) 0.6868(2) 0.0511(8) Uani 1 1 d . . .
H22A H 0.6757 0.9694 0.6338 0.061 Uiso 1 1 calc R . .
H22B H 0.7695 1.0341 0.6846 0.061 Uiso 1 1 calc R . .
F1 F 0.23910(13) 0.58840(14) 0.50255(11) 0.0458(4) Uani 1 1 d . . .
F2 F 0.23923(13) 0.68975(15) 0.58470(11) 0.0484(5) Uani 1 1 d . . .
F3 F 0.22922(13) 0.78561(15) 0.42621(11) 0.0466(4) Uani 1 1 d . . .
F4 F 0.26972(13) 0.84735(16) 0.53865(11) 0.0469(4) Uani 1 1 d . . .
F5 F 0.40052(13) 0.67447(16) 0.50433(11) 0.0479(5) Uani 1 1 d . . .
F6 F 0.43032(13) 0.72181(15) 0.61872(11) 0.0458(4) Uani 1 1 d . . .
F7 F 0.4666(2) 0.8106(3) 0.4811(2) 0.0450(11) Uani 0.488(5) 1 d P A 1
F8 F 0.5087(3) 0.8791(4) 0.5925(3) 0.0491(12) Uani 0.488(5) 1 d P A 1
F9 F 0.3735(3) 0.9127(3) 0.4959(2) 0.0466(12) Uani 0.488(5) 1 d P A 1
F10 F 0.35653(13) 1.06781(15) 0.73391(11) 0.0481(5) Uani 1 1 d . . .
F11 F 0.37881(13) 1.06398(15) 0.83489(11) 0.0471(4) Uani 1 1 d . . .
F12 F 0.32751(13) 0.87792(15) 0.71713(11) 0.0468(4) Uani 1 1 d . . .
F13 F 0.32320(13) 0.86942(15) 0.82430(11) 0.0473(5) Uani 1 1 d . . .
F14 F 0.50712(14) 0.95968(16) 0.80467(11) 0.0502(5) Uani 1 1 d . . .
F15 F 0.49485(13) 0.93796(15) 0.90370(11) 0.0458(4) Uani 1 1 d . . .
F16 F 0.6017(3) 0.7969(3) 0.8888(2) 0.0451(11) Uani 0.498(5) 1 d P B 1
F17 F 0.4854(3) 0.7508(3) 0.7778(2) 0.0441(11) Uani 0.498(5) 1 d P B 1
F18 F 0.4815(3) 0.7194(3) 0.8794(2) 0.0454(11) Uani 0.498(5) 1 d P B 1
F7' F 0.3989(3) 0.8539(3) 0.4541(2) 0.0459(11) Uani 0.512(5) 1 d P A 2
F8' F 0.5241(3) 0.8308(3) 0.5622(2) 0.0456(11) Uani 0.512(5) 1 d P A 2
F9' F 0.4170(3) 0.9224(3) 0.5574(2) 0.0500(11) Uani 0.512(5) 1 d P A 2
F16' F 0.5778(2) 0.7912(3) 0.8252(3) 0.0491(12) Uani 0.502(5) 1 d P B 2
F17' F 0.4424(3) 0.7287(3) 0.8000(2) 0.0464(11) Uani 0.502(5) 1 d P B 2
F18' F 0.5492(3) 0.7490(3) 0.9171(2) 0.0465(11) Uani 0.502(5) 1 d P B 2
O1 O 0.91540(16) 0.81647(17) 0.72175(13) 0.0453(5) Uani 1 1 d . . .
O2 O 0.98190(16) 0.87812(18) 0.61693(13) 0.0467(5) Uani 1 1 d . . .
O3 O 0.06096(16) 0.67634(18) 0.37642(13) 0.0471(5) Uani 1 1 d . . .
O4 O 0.06172(17) 0.59640(19) 0.47705(14) 0.0491(6) Uani 1 1 d . . .
O5 O 0.06258(17) 0.7742(2) 0.48023(14) 0.0497(6) Uani 1 1 d . . .
O6 O 0.17082(15) 1.07440(18) 0.64139(13) 0.0449(5) Uani 1 1 d . . .
O7 O 0.13859(17) 0.96302(19) 0.71150(14) 0.0490(6) Uani 1 1 d . . .
O8 O 0.17222(17) 1.12780(19) 0.74836(14) 0.0498(6) Uani 1 1 d . . .
O9 O 0.77615(16) 0.89239(18) 0.71957(13) 0.0456(5) Uani 1 1 d . . .
O10 O 0.09973(15) 0.50540(18) -0.00758(12) 0.0450(5) Uani 1 1 d . . .
H10A H 0.0999 0.4438 0.0082 0.054 Uiso 1 1 d R . .
H10B H 0.1142 0.5479 0.0299 0.054 Uiso 1 1 d R . .
S1 S 0.08261(6) 0.68761(7) 0.45228(5) 0.0462(2) Uani 1 1 d . . .
S2 S 0.19314(6) 1.04515(7) 0.71581(5) 0.0473(2) Uani 1 1 d . . .
Ti1 Ti 0.93455(4) 0.74498(5) 0.63870(3) 0.04604(18) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.375(5) . ?
C1 C5 1.434(5) . ?
C1 Ti1 2.343(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.397(5) . ?
C2 Ti1 2.337(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.402(5) . ?
C3 Ti1 2.336(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.408(5) . ?
C4 Ti1 2.356(3) . ?
C4 H4 0.9800 . ?
C5 Ti1 2.355(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.395(5) . ?
C6 C10 1.406(5) . ?
C6 Ti1 2.358(3) . ?
C6 H6 0.9800 . ?
C7 C8 1.398(5) . ?
C7 Ti1 2.363(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.367(5) . ?
C8 Ti1 2.341(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.358(5) . ?
C9 Ti1 2.353(3) . ?
C9 H9 0.9800 . ?
C10 Ti1 2.327(4) . ?
C10 H10 0.9800 . ?
C11 F2 1.300(4) . ?
C11 F1 1.318(4) . ?
C11 C12 1.507(5) . ?
C11 S1 1.822(4) . ?
C12 F4 1.321(4) . ?
C12 F3 1.325(4) . ?
C12 C13 1.562(5) . ?
C13 F5 1.270(4) . ?
C13 F6 1.328(4) . ?
C13 C14 1.588(5) . ?
C14 F9 1.263(5) . ?
C14 F8' 1.273(5) . ?
C14 F9' 1.284(5) . ?
C14 F7' 1.287(5) . ?
C14 F8 1.329(5) . ?
C14 F7 1.338(5) . ?
C15 F10 1.301(4) . ?
C15 F11 1.312(4) . ?
C15 C16 1.468(5) . ?
C15 S2 1.734(3) . ?
C16 F12 1.317(4) . ?
C16 F13 1.362(4) . ?
C16 C17 1.503(4) . ?
C17 F14 1.293(4) . ?
C17 F15 1.308(4) . ?
C17 C18 1.514(5) . ?
C18 F17' 1.275(5) . ?
C18 F17 1.306(5) . ?
C18 F18 1.316(5) . ?
C18 F16 1.319(5) . ?
C18 F18' 1.322(5) . ?
C18 F16' 1.381(5) . ?
C19 O9 1.454(4) . ?
C19 C20 1.455(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.475(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.479(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O9 1.366(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
O1 Ti1 2.026(3) . ?
O2 Ti1 2.006(2) . ?
O3 S1 1.357(3) . ?
O4 S1 1.374(3) . ?
O5 S1 1.350(3) . ?
O6 S2 1.371(2) . ?
O7 S2 1.351(3) . ?
O8 S2 1.366(3) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8499 . ?

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
C2 C1 C5 107.8(3) . . ?
C2 C1 Ti1 72.7(2) . . ?
C5 C1 Ti1 72.72(19) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Ti1 C1 H1 125.9 . . ?
C1 C2 C3 109.5(3) . . ?
C1 C2 Ti1 73.1(2) . . ?
C3 C2 Ti1 72.6(2) . . ?
C1 C2 H2 125.1 . . ?
C3 C2 H2 125.1 . . ?
Ti1 C2 H2 125.1 . . ?
C2 C3 C4 107.6(3) . . ?
C2 C3 Ti1 72.6(2) . . ?
C4 C3 Ti1 73.43(19) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Ti1 C3 H3 125.9 . . ?
C3 C4 C5 108.4(3) . . ?
C3 C4 Ti1 71.82(19) . . ?
C5 C4 Ti1 72.57(18) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
Ti1 C4 H4 125.7 . . ?
C4 C5 C1 106.7(3) . . ?
C4 C5 Ti1 72.65(19) . . ?
C1 C5 Ti1 71.74(19) . . ?
C4 C5 H5 126.4 . . ?
C1 C5 H5 126.4 . . ?
Ti1 C5 H5 126.4 . . ?
C7 C6 C10 107.9(3) . . ?
C7 C6 Ti1 73.02(19) . . ?
C10 C6 Ti1 71.3(2) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Ti1 C6 H6 125.9 . . ?
C6 C7 C8 106.0(3) . . ?
C6 C7 Ti1 72.59(19) . . ?
C8 C7 Ti1 71.85(19) . . ?
C6 C7 H7 126.7 . . ?
C8 C7 H7 126.7 . . ?
Ti1 C7 H7 126.7 . . ?
C9 C8 C7 109.3(3) . . ?
C9 C8 Ti1 73.6(2) . . ?
C7 C8 Ti1 73.57(19) . . ?
C9 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
Ti1 C8 H8 125.1 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Ti1 72.1(2) . . ?
C8 C9 Ti1 72.6(2) . . ?
C10 C9 H9 125.6 . . ?
C8 C9 H9 125.6 . . ?
Ti1 C9 H9 125.6 . . ?
C9 C10 C6 108.0(3) . . ?
C9 C10 Ti1 74.2(2) . . ?
C6 C10 Ti1 73.7(2) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Ti1 C10 H10 125.6 . . ?
F2 C11 F1 104.7(3) . . ?
F2 C11 C12 101.6(3) . . ?
F1 C11 C12 109.9(3) . . ?
F2 C11 S1 109.7(3) . . ?
F1 C11 S1 107.8(2) . . ?
C12 C11 S1 121.8(2) . . ?
F4 C12 F3 106.4(3) . . ?
F4 C12 C11 106.6(3) . . ?
F3 C12 C11 104.5(3) . . ?
F4 C12 C13 102.5(3) . . ?
F3 C12 C13 116.9(3) . . ?
C11 C12 C13 119.0(3) . . ?
F5 C13 F6 110.6(3) . . ?
F5 C13 C12 109.7(3) . . ?
F6 C13 C12 117.6(3) . . ?
F5 C13 C14 100.0(3) . . ?
F6 C13 C14 107.9(3) . . ?
C12 C13 C14 109.6(3) . . ?
F9 C14 F8' 137.3(4) . . ?
F9 C14 F9' 49.1(3) . . ?
F8' C14 F9' 107.3(4) . . ?
F9 C14 F7' 62.4(3) . . ?
F8' C14 F7' 110.1(4) . . ?
F9' C14 F7' 108.9(3) . . ?
F9 C14 F8 108.6(4) . . ?
F8' C14 F8 43.9(3) . . ?
F9' C14 F8 64.9(3) . . ?
F7' C14 F8 134.6(4) . . ?
F9 C14 F7 109.6(3) . . ?
F8' C14 F7 65.3(3) . . ?
F9' C14 F7 142.2(4) . . ?
F7' C14 F7 49.6(3) . . ?
F8 C14 F7 106.0(4) . . ?
F9 C14 C13 109.3(3) . . ?
F8' C14 C13 112.5(3) . . ?
F9' C14 C13 109.2(3) . . ?
F7' C14 C13 108.8(3) . . ?
F8 C14 C13 115.6(3) . . ?
F7 C14 C13 107.5(3) . . ?
F10 C15 F11 88.9(3) . . ?
F10 C15 C16 100.7(3) . . ?
F11 C15 C16 93.1(2) . . ?
F10 C15 S2 110.3(2) . . ?
F11 C15 S2 128.2(3) . . ?
C16 C15 S2 126.9(3) . . ?
F12 C16 F13 106.2(3) . . ?
F12 C16 C15 102.0(3) . . ?
F13 C16 C15 103.7(3) . . ?
F12 C16 C17 109.5(3) . . ?
F13 C16 C17 106.3(3) . . ?
C15 C16 C17 127.5(3) . . ?
F14 C17 F15 105.4(3) . . ?
F14 C17 C16 106.1(3) . . ?
F15 C17 C16 104.7(3) . . ?
F14 C17 C18 110.9(3) . . ?
F15 C17 C18 106.8(3) . . ?
C16 C17 C18 121.7(3) . . ?
F17' C18 F17 47.0(3) . . ?
F17' C18 F18 63.5(3) . . ?
F17 C18 F18 104.0(4) . . ?
F17' C18 F16 140.9(4) . . ?
F17 C18 F16 108.7(4) . . ?
F18 C18 F16 106.5(3) . . ?
F17' C18 F18' 107.3(4) . . ?
F17 C18 F18' 131.3(4) . . ?
F18 C18 F18' 46.5(3) . . ?
F16 C18 F18' 62.7(3) . . ?
F17' C18 F16' 107.9(4) . . ?
F17 C18 F16' 63.2(3) . . ?
F18 C18 F16' 132.0(3) . . ?
F16 C18 F16' 48.5(3) . . ?
F18' C18 F16' 105.1(3) . . ?
F17' C18 C17 109.3(3) . . ?
F17 C18 C17 108.8(3) . . ?
F18 C18 C17 120.4(3) . . ?
F16 C18 C17 108.0(3) . . ?
F18' C18 C17 119.6(3) . . ?
F16' C18 C17 107.2(3) . . ?
O9 C19 C20 102.9(3) . . ?
O9 C19 H19A 111.2 . . ?
C20 C19 H19A 111.2 . . ?
O9 C19 H19B 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
C19 C20 C21 108.0(3) . . ?
C19 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
C19 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C20 C21 C22 104.5(3) . . ?
C20 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
O9 C22 C21 107.3(3) . . ?
O9 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
O9 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C22 O9 C19 112.7(3) . . ?
H10A O10 H10B 109.5 . . ?
O5 S1 O3 123.45(15) . . ?
O5 S1 O4 114.09(16) . . ?
O3 S1 O4 108.84(16) . . ?
O5 S1 C11 102.21(17) . . ?
O3 S1 C11 105.62(16) . . ?
O4 S1 C11 98.98(16) . . ?
O7 S2 O8 109.23(16) . . ?
O7 S2 O6 109.33(15) . . ?
O8 S2 O6 106.87(15) . . ?
O7 S2 C15 114.86(16) . . ?
O8 S2 C15 109.17(17) . . ?
O6 S2 C15 107.07(16) . . ?
O2 Ti1 O1 90.75(10) . . ?
O2 Ti1 C10 136.20(11) . . ?
O1 Ti1 C10 102.54(12) . . ?
O2 Ti1 C3 86.45(11) . . ?
O1 Ti1 C3 83.30(11) . . ?
C10 Ti1 C3 136.02(12) . . ?
O2 Ti1 C2 78.09(12) . . ?
O1 Ti1 C2 116.91(11) . . ?
C10 Ti1 C2 127.98(12) . . ?
C3 Ti1 C2 34.80(12) . . ?
O2 Ti1 C8 82.20(11) . . ?
O1 Ti1 C8 90.23(11) . . ?
C10 Ti1 C8 56.60(12) . . ?
C3 Ti1 C8 166.86(13) . . ?
C2 Ti1 C8 146.28(13) . . ?
O2 Ti1 C1 105.02(11) . . ?
O1 Ti1 C1 136.15(11) . . ?
C10 Ti1 C1 93.81(12) . . ?
C3 Ti1 C1 57.88(12) . . ?
C2 Ti1 C1 34.18(11) . . ?
C8 Ti1 C1 131.77(13) . . ?
O2 Ti1 C9 113.80(12) . . ?
O1 Ti1 C9 78.46(11) . . ?
C10 Ti1 C9 33.72(13) . . ?
C3 Ti1 C9 152.64(13) . . ?
C2 Ti1 C9 161.40(13) . . ?
C8 Ti1 C9 33.85(13) . . ?
C1 Ti1 C9 127.41(12) . . ?
O2 Ti1 C5 135.92(11) . . ?
O1 Ti1 C5 108.28(10) . . ?
C10 Ti1 C5 79.12(12) . . ?
C3 Ti1 C5 58.12(12) . . ?
C2 Ti1 C5 57.84(12) . . ?
C8 Ti1 C5 135.00(12) . . ?
C1 Ti1 C5 35.54(12) . . ?
C9 Ti1 C5 108.89(13) . . ?
O2 Ti1 C4 120.71(11) . . ?
O1 Ti1 C4 78.57(11) . . ?
C10 Ti1 C4 102.88(12) . . ?
C3 Ti1 C4 34.76(12) . . ?
C2 Ti1 C4 57.55(13) . . ?
C8 Ti1 C4 154.18(13) . . ?
C1 Ti1 C4 58.08(13) . . ?
C9 Ti1 C4 120.39(13) . . ?
C5 Ti1 C4 34.78(11) . . ?
O2 Ti1 C6 111.56(11) . . ?
O1 Ti1 C6 134.69(11) . . ?
C10 Ti1 C6 34.92(13) . . ?
C3 Ti1 C6 134.71(13) . . ?
C2 Ti1 C6 106.33(12) . . ?
C8 Ti1 C6 56.70(12) . . ?
C1 Ti1 C6 77.09(12) . . ?
C9 Ti1 C6 56.68(13) . . ?
C5 Ti1 C6 83.03(12) . . ?
C4 Ti1 C6 116.95(12) . . ?
O2 Ti1 C7 80.27(11) . . ?
O1 Ti1 C7 124.65(11) . . ?
C10 Ti1 C7 57.74(13) . . ?
C3 Ti1 C7 148.82(13) . . ?
C2 Ti1 C7 114.28(13) . . ?
C8 Ti1 C7 34.57(13) . . ?
C1 Ti1 C7 98.54(12) . . ?
C9 Ti1 C7 57.14(13) . . ?
C5 Ti1 C7 115.81(12) . . ?
C4 Ti1 C7 150.56(12) . . ?
C6 Ti1 C7 34.38(12) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 894849'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC-938518

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C6 F5 O3 S), C10 H14 O2 Ti'
_chemical_formula_sum            'C22 H14 F10 O8 S2 Ti'
_chemical_formula_weight         708.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   14.3586(13)
_cell_length_b                   15.8694(16)
_cell_length_c                   12.0211(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.750(2)
_cell_angle_gamma                90.00
_cell_volume                     2593.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6207
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      28.41

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9551
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2501
_reflns_number_gt                2238
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_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)+(0.0334P)²+3.5431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2501
_refine_ls_number_parameters     210
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_restrained_S_all      1.422
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.0000 0.23214(3) 0.0000 0.01428(16) Uani 1 2 d S . .
S1 S 0.19986(6) 0.5000 0.88194(7) 0.01694(19) Uani 1 2 d S . .
S2 S 0.03894(6) 0.0000 0.28326(6) 0.01747(19) Uani 1 2 d S . .
O1 O 0.10724(16) 0.5000 0.90516(19) 0.0199(5) Uani 1 2 d S . .
O2 O 0.25591(12) 0.42333(11) 0.91950(14) 0.0251(4) Uani 1 1 d . . .
O3 O 0.11484(18) 0.0000 0.2291(2) 0.0259(5) Uani 1 2 d S . .
O4 O -0.02112(12) -0.07606(10) 0.26108(13) 0.0218(4) Uani 1 1 d . . .
O5 O 0.07847(12) 0.14420(11) -0.05327(14) 0.0256(4) Uani 1 1 d D . .
H5A H 0.0576 0.1213 -0.1207 0.038 Uiso 1 1 d RD . .
H5B H 0.1296 0.1189 -0.0105 0.038 Uiso 1 1 d RD . .
F1 F 0.15637(13) 0.35096(10) 0.71295(15) 0.0450(5) Uani 1 1 d . . .
F2 F 0.11170(15) 0.35228(16) 0.47994(17) 0.0696(7) Uani 1 1 d . . .
F3 F 0.0885(2) 0.5000 0.3608(2) 0.0627(8) Uani 1 2 d SU . .
F4 F 0.10871(15) 0.14918(10) 0.44736(14) 0.0492(5) Uani 1 1 d . . .
F5 F 0.20048(15) 0.14770(11) 0.67753(14) 0.0528(5) Uani 1 1 d . . .
F6 F 0.24750(18) 0.0000 0.79571(18) 0.0420(6) Uani 1 2 d S . .
C1 C 0.11222(18) 0.33871(15) 0.0913(2) 0.0250(5) Uani 1 1 d . . .
H1 H 0.1303 0.3871 0.0519 0.030 Uiso 1 1 calc R . .
C2 C 0.03768(19) 0.33778(15) 0.1452(2) 0.0244(5) Uani 1 1 d . . .
H2 H -0.0047 0.3853 0.1492 0.029 Uiso 1 1 calc R . .
C3 C 0.04390(17) 0.26050(15) 0.20426(19) 0.0217(5) Uani 1 1 d . . .
H3 H 0.0057 0.2446 0.2555 0.026 Uiso 1 1 calc R . .
C4 C 0.12004(17) 0.21297(14) 0.18527(18) 0.0188(5) Uani 1 1 d . . .
H4 H 0.1447 0.1587 0.2218 0.023 Uiso 1 1 calc R . .
C5 C 0.16320(17) 0.26237(16) 0.11752(19) 0.0217(5) Uani 1 1 d . . .
H5 H 0.2226 0.2479 0.0984 0.026 Uiso 1 1 calc R . .
C6 C 0.1653(2) 0.5000 0.7237(3) 0.0212(7) Uani 1 2 d S . .
C7 C 0.15021(18) 0.42540(18) 0.6598(2) 0.0296(6) Uani 1 1 d . . .
C8 C 0.1256(2) 0.4257(2) 0.5384(2) 0.0427(8) Uani 1 1 d . . .
C9 C 0.1144(3) 0.5000 0.4785(3) 0.0442(12) Uani 1 2 d S . .
C10 C 0.1011(2) 0.0000 0.4380(3) 0.0200(7) Uani 1 2 d S . .
C11 C 0.12829(19) 0.07449(16) 0.5004(2) 0.0269(6) Uani 1 1 d . . .
C12 C 0.1777(2) 0.07493(18) 0.6202(2) 0.0309(6) Uani 1 1 d . . .
C13 C 0.2019(3) 0.0000 0.6795(3) 0.0289(8) Uani 1 2 d S . .


_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 O5 2.0226(17) 2 ?
Ti1 O5 2.0226(17) . ?
Ti1 C1 2.351(2) . ?
Ti1 C1 2.351(2) 2 ?
Ti1 C2 2.354(2) . ?
Ti1 C2 2.354(2) 2 ?
Ti1 C4 2.357(2) . ?
Ti1 C4 2.357(2) 2 ?
Ti1 C5 2.364(2) . ?
Ti1 C5 2.364(2) 2 ?
Ti1 C3 2.374(2) . ?
Ti1 C3 2.374(2) 2 ?
S1 O1 1.444(2) . ?
S1 O2 1.4486(17) 6_565 ?
S1 O2 1.4486(17) . ?
S1 C6 1.805(3) . ?
S2 O3 1.438(2) . ?
S2 O4 1.4573(17) . ?
S2 O4 1.4573(17) 6 ?
S2 C10 1.786(3) . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8499 . ?
F1 C7 1.333(3) . ?
F2 C8 1.342(4) . ?
F3 C9 1.342(5) . ?
F4 C11 1.332(3) . ?
F5 C12 1.331(3) . ?
F6 C13 1.338(4) . ?
C1 C5 1.398(4) . ?
C1 C2 1.418(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.405(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.406(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.409(3) . ?
C4 H4 0.9800 . ?
C5 H5 0.9800 . ?
C6 C7 1.390(3) . ?
C6 C7 1.390(3) 6_565 ?
C7 C8 1.386(4) . ?
C8 C9 1.364(4) . ?
C9 C8 1.364(4) 6_565 ?
C10 C11 1.387(3) . ?
C10 C11 1.387(3) 6 ?
C11 C12 1.386(3) . ?
C12 C13 1.373(3) . ?
C13 C12 1.373(3) 6 ?

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 Ti1 O5 92.75(11) 2 . ?
O5 Ti1 C1 135.77(8) 2 . ?
O5 Ti1 C1 106.04(8) . . ?
O5 Ti1 C1 106.04(8) 2 2 ?
O5 Ti1 C1 135.77(8) . 2 ?
C1 Ti1 C1 87.97(12) . 2 ?
O5 Ti1 C2 105.97(8) 2 . ?
O5 Ti1 C2 135.02(8) . . ?
C1 Ti1 C2 35.08(9) . . ?
C1 Ti1 C2 78.09(8) 2 . ?
O5 Ti1 C2 135.02(8) 2 2 ?
O5 Ti1 C2 105.97(8) . 2 ?
C1 Ti1 C2 78.09(8) . 2 ?
C1 Ti1 C2 35.08(9) 2 2 ?
C2 Ti1 C2 89.19(12) . 2 ?
O5 Ti1 C4 85.66(7) 2 . ?
O5 Ti1 C4 84.12(7) . . ?
C1 Ti1 C4 57.87(8) . . ?
C1 Ti1 C4 135.85(8) 2 . ?
C2 Ti1 C4 57.82(8) . . ?
C2 Ti1 C4 135.76(8) 2 . ?
O5 Ti1 C4 84.12(7) 2 2 ?
O5 Ti1 C4 85.66(7) . 2 ?
C1 Ti1 C4 135.85(8) . 2 ?
C1 Ti1 C4 57.87(8) 2 2 ?
C2 Ti1 C4 135.76(8) . 2 ?
C2 Ti1 C4 57.82(8) 2 2 ?
C4 Ti1 C4 165.17(11) . 2 ?
O5 Ti1 C5 119.79(7) 2 . ?
O5 Ti1 C5 77.48(7) . . ?
C1 Ti1 C5 34.50(9) . . ?
C1 Ti1 C5 122.15(9) 2 . ?
C2 Ti1 C5 57.66(9) . . ?
C2 Ti1 C5 104.24(9) 2 . ?
C4 Ti1 C5 34.74(8) . . ?
C4 Ti1 C5 150.95(8) 2 . ?
O5 Ti1 C5 77.48(7) 2 2 ?
O5 Ti1 C5 119.79(7) . 2 ?
C1 Ti1 C5 122.15(9) . 2 ?
C1 Ti1 C5 34.50(9) 2 2 ?
C2 Ti1 C5 104.24(9) . 2 ?
C2 Ti1 C5 57.66(9) 2 2 ?
C4 Ti1 C5 150.95(8) . 2 ?
C4 Ti1 C5 34.74(8) 2 2 ?
C5 Ti1 C5 156.58(12) . 2 ?
O5 Ti1 C3 78.06(7) 2 . ?
O5 Ti1 C3 117.95(7) . . ?
C1 Ti1 C3 57.73(9) . . ?
C1 Ti1 C3 105.13(8) 2 . ?
C2 Ti1 C3 34.58(8) . . ?
C2 Ti1 C3 123.59(9) 2 . ?
C4 Ti1 C3 34.58(8) . . ?
C4 Ti1 C3 150.73(8) 2 . ?
C5 Ti1 C3 57.36(8) . . ?
C5 Ti1 C3 117.54(8) 2 . ?
O5 Ti1 C3 117.94(7) 2 2 ?
O5 Ti1 C3 78.06(7) . 2 ?
C1 Ti1 C3 105.13(8) . 2 ?
C1 Ti1 C3 57.73(9) 2 2 ?
C2 Ti1 C3 123.59(9) . 2 ?
C2 Ti1 C3 34.58(8) 2 2 ?
C4 Ti1 C3 150.73(8) . 2 ?
C4 Ti1 C3 34.58(8) 2 2 ?
C5 Ti1 C3 117.54(8) . 2 ?
C5 Ti1 C3 57.36(8) 2 2 ?
C3 Ti1 C3 158.14(12) . 2 ?
O1 S1 O2 113.18(9) . 6_565 ?
O1 S1 O2 113.18(9) . . ?
O2 S1 O2 114.27(15) 6_565 . ?
O1 S1 C6 104.19(14) . . ?
O2 S1 C6 105.40(9) 6_565 . ?
O2 S1 C6 105.40(9) . . ?
O3 S2 O4 114.03(8) . . ?
O3 S2 O4 114.03(8) . 6 ?
O4 S2 O4 111.83(14) . 6 ?
O3 S2 C10 105.87(15) . . ?
O4 S2 C10 105.01(9) . . ?
O4 S2 C10 105.01(9) 6 . ?
Ti1 O5 H5A 122.3 . . ?
Ti1 O5 H5B 126.5 . . ?
H5A O5 H5B 110.3 . . ?
C5 C1 C2 107.8(2) . . ?
C5 C1 Ti1 73.28(13) . . ?
C2 C1 Ti1 72.60(13) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Ti1 C1 H1 125.9 . . ?
C3 C2 C1 107.8(2) . . ?
C3 C2 Ti1 73.46(13) . . ?
C1 C2 Ti1 72.32(13) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Ti1 C2 H2 125.9 . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 Ti1 71.95(13) . . ?
C4 C3 Ti1 72.07(12) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Ti1 C3 H3 125.8 . . ?
C3 C4 C5 107.7(2) . . ?
C3 C4 Ti1 73.35(12) . . ?
C5 C4 Ti1 72.90(12) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Ti1 C4 H4 125.9 . . ?
C1 C5 C4 108.5(2) . . ?
C1 C5 Ti1 72.22(13) . . ?
C4 C5 Ti1 72.36(13) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Ti1 C5 H5 125.7 . . ?
C7 C6 C7 116.8(3) . 6_565 ?
C7 C6 S1 121.59(16) . . ?
C7 C6 S1 121.59(16) 6_565 . ?
F1 C7 C8 117.6(3) . . ?
F1 C7 C6 121.0(2) . . ?
C8 C7 C6 121.4(3) . . ?
F2 C8 C9 120.1(3) . . ?
F2 C8 C7 119.6(3) . . ?
C9 C8 C7 120.3(3) . . ?
F3 C9 C8 120.14(18) . 6_565 ?
F3 C9 C8 120.14(18) . . ?
C8 C9 C8 119.7(4) 6_565 . ?
C11 C10 C11 116.9(3) . 6 ?
C11 C10 S2 121.53(15) . . ?
C11 C10 S2 121.53(15) 6 . ?
F4 C11 C12 116.8(2) . . ?
F4 C11 C10 121.3(2) . . ?
C12 C11 C10 121.8(2) . . ?
F5 C12 C13 120.2(2) . . ?
F5 C12 C11 120.1(2) . . ?
C13 C12 C11 119.7(2) . . ?
F6 C13 C12 119.97(15) . 6 ?
F6 C13 C12 119.97(15) . . ?
C12 C13 C12 120.0(3) 6 . ?

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 Ti1 C1 C5 76.28(18) 2 . . . ?
O5 Ti1 C1 C5 -35.24(16) . . . . ?
C1 Ti1 C1 C5 -172.62(19) 2 . . . ?
C2 Ti1 C1 C5 115.4(2) . . . . ?
C2 Ti1 C1 C5 -138.65(16) 2 . . . ?
C4 Ti1 C1 C5 36.91(14) . . . . ?
C4 Ti1 C1 C5 -135.80(14) 2 . . . ?
C5 Ti1 C1 C5 -177.55(6) 2 . . . ?
C3 Ti1 C1 C5 78.03(15) . . . . ?
C3 Ti1 C1 C5 -116.88(14) 2 . . . ?
O5 Ti1 C1 C2 -39.09(19) 2 . . . ?
O5 Ti1 C1 C2 -150.61(13) . . . . ?
C1 Ti1 C1 C2 72.01(14) 2 . . . ?
C2 Ti1 C1 C2 105.97(16) 2 . . . ?
C4 Ti1 C1 C2 -78.46(15) . . . . ?
C4 Ti1 C1 C2 108.83(16) 2 . . . ?
C5 Ti1 C1 C2 -115.4(2) . . . . ?
C5 Ti1 C1 C2 67.08(16) 2 . . . ?
C3 Ti1 C1 C2 -37.34(13) . . . . ?
C3 Ti1 C1 C2 127.75(14) 2 . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
Ti1 C1 C2 C3 65.43(16) . . . . ?
C5 C1 C2 Ti1 -65.34(16) . . . . ?
O5 Ti1 C2 C3 37.39(16) 2 . . . ?
O5 Ti1 C2 C3 -73.53(18) . . . . ?
C1 Ti1 C2 C3 -115.4(2) . . . . ?
C1 Ti1 C2 C3 140.89(17) 2 . . . ?
C2 Ti1 C2 C3 174.43(19) 2 . . . ?
C4 Ti1 C2 C3 -36.76(14) . . . . ?
C4 Ti1 C2 C3 135.51(14) 2 . . . ?
C5 Ti1 C2 C3 -78.10(15) . . . . ?
C5 Ti1 C2 C3 118.18(15) 2 . . . ?
C3 Ti1 C2 C3 178.22(6) 2 . . . ?
O5 Ti1 C2 C1 152.78(13) 2 . . . ?
O5 Ti1 C2 C1 41.86(18) . . . . ?
C1 Ti1 C2 C1 -103.73(16) 2 . . . ?
C2 Ti1 C2 C1 -70.18(14) 2 . . . ?
C4 Ti1 C2 C1 78.62(15) . . . . ?
C4 Ti1 C2 C1 -109.11(16) 2 . . . ?
C5 Ti1 C2 C1 37.28(14) . . . . ?
C5 Ti1 C2 C1 -126.43(14) 2 . . . ?
C3 Ti1 C2 C1 115.4(2) . . . . ?
C3 Ti1 C2 C1 -66.39(16) 2 . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
Ti1 C2 C3 C4 63.38(15) . . . . ?
C1 C2 C3 Ti1 -64.67(15) . . . . ?
O5 Ti1 C3 C2 -143.36(16) 2 . . . ?
O5 Ti1 C3 C2 129.89(15) . . . . ?
C1 Ti1 C3 C2 37.89(15) . . . . ?
C1 Ti1 C3 C2 -39.75(17) 2 . . . ?
C2 Ti1 C3 C2 -6.7(2) 2 . . . ?
C4 Ti1 C3 C2 116.8(2) . . . . ?
C4 Ti1 C3 C2 -89.6(2) 2 . . . ?
C5 Ti1 C3 C2 79.03(16) . . . . ?
C5 Ti1 C3 C2 -74.48(17) 2 . . . ?
C3 Ti1 C3 C2 -3.98(14) 2 . . . ?
O5 Ti1 C3 C4 99.83(14) 2 . . . ?
O5 Ti1 C3 C4 13.08(16) . . . . ?
C1 Ti1 C3 C4 -78.92(15) . . . . ?
C1 Ti1 C3 C4 -156.56(14) 2 . . . ?
C2 Ti1 C3 C4 -116.8(2) . . . . ?
C2 Ti1 C3 C4 -123.49(15) 2 . . . ?
C4 Ti1 C3 C4 153.6(2) 2 . . . ?
C5 Ti1 C3 C4 -37.78(14) . . . . ?
C5 Ti1 C3 C4 168.71(13) 2 . . . ?
C3 Ti1 C3 C4 -120.79(14) 2 . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
Ti1 C3 C4 C5 65.30(15) . . . . ?
C2 C3 C4 Ti1 -63.30(15) . . . . ?
O5 Ti1 C4 C3 -75.19(14) 2 . . . ?
O5 Ti1 C4 C3 -168.40(15) . . . . ?
C1 Ti1 C4 C3 78.47(16) . . . . ?
C1 Ti1 C4 C3 33.5(2) 2 . . . ?
C2 Ti1 C4 C3 36.77(14) . . . . ?
C2 Ti1 C4 C3 84.69(18) 2 . . . ?
C4 Ti1 C4 C3 -121.72(14) 2 . . . ?
C5 Ti1 C4 C3 115.1(2) . . . . ?
C5 Ti1 C4 C3 -20.9(2) 2 . . . ?
C3 Ti1 C4 C3 139.1(2) 2 . . . ?
O5 Ti1 C4 C5 169.69(15) 2 . . . ?
O5 Ti1 C4 C5 76.47(14) . . . . ?
C1 Ti1 C4 C5 -36.65(14) . . . . ?
C1 Ti1 C4 C5 -81.66(18) 2 . . . ?
C2 Ti1 C4 C5 -78.36(15) . . . . ?
C2 Ti1 C4 C5 -30.4(2) 2 . . . ?
C4 Ti1 C4 C5 123.15(14) 2 . . . ?
C5 Ti1 C4 C5 -136.1(2) 2 . . . ?
C3 Ti1 C4 C5 -115.1(2) . . . . ?
C3 Ti1 C4 C5 24.0(2) 2 . . . ?
C2 C1 C5 C4 1.2(2) . . . . ?
Ti1 C1 C5 C4 -63.74(15) . . . . ?
C2 C1 C5 Ti1 64.90(15) . . . . ?
C3 C4 C5 C1 -2.0(2) . . . . ?
Ti1 C4 C5 C1 63.65(15) . . . . ?
C3 C4 C5 Ti1 -65.60(15) . . . . ?
O5 Ti1 C5 C1 -128.66(15) 2 . . . ?
O5 Ti1 C5 C1 145.39(16) . . . . ?
C1 Ti1 C5 C1 8.7(2) 2 . . . ?
C2 Ti1 C5 C1 -37.93(15) . . . . ?
C2 Ti1 C5 C1 41.83(16) 2 . . . ?
C4 Ti1 C5 C1 -116.8(2) . . . . ?
C4 Ti1 C5 C1 89.4(2) 2 . . . ?
C5 Ti1 C5 C1 5.23(13) 2 . . . ?
C3 Ti1 C5 C1 -79.19(16) . . . . ?
C3 Ti1 C5 C1 76.17(16) 2 . . . ?
O5 Ti1 C5 C4 -11.87(17) 2 . . . ?
O5 Ti1 C5 C4 -97.82(14) . . . . ?
C1 Ti1 C5 C4 116.8(2) . . . . ?
C1 Ti1 C5 C4 125.52(14) 2 . . . ?
C2 Ti1 C5 C4 78.87(15) . . . . ?
C2 Ti1 C5 C4 158.62(14) 2 . . . ?
C4 Ti1 C5 C4 -153.8(2) 2 . . . ?
C5 Ti1 C5 C4 122.02(14) 2 . . . ?
C3 Ti1 C5 C4 37.60(13) . . . . ?
C3 Ti1 C5 C4 -167.03(13) 2 . . . ?
O1 S1 C6 C7 -89.2(2) . . . . ?
O2 S1 C6 C7 151.4(2) 6_565 . . . ?
O2 S1 C6 C7 30.1(3) . . . . ?
O1 S1 C6 C7 89.2(2) . . . 6_565 ?
O2 S1 C6 C7 -30.1(3) 6_565 . . 6_565 ?
O2 S1 C6 C7 -151.4(2) . . . 6_565 ?
C7 C6 C7 F1 -175.42(16) 6_565 . . . ?
S1 C6 C7 F1 3.1(4) . . . . ?
C7 C6 C7 C8 2.8(5) 6_565 . . . ?
S1 C6 C7 C8 -178.7(2) . . . . ?
F1 C7 C8 F2 -1.8(4) . . . . ?
C6 C7 C8 F2 180.0(3) . . . . ?
F1 C7 C8 C9 177.4(3) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
F2 C8 C9 F3 0.6(5) . . . . ?
C7 C8 C9 F3 -178.6(3) . . . . ?
F2 C8 C9 C8 177.9(2) . . . 6_565 ?
C7 C8 C9 C8 -1.3(6) . . . 6_565 ?
O3 S2 C10 C11 88.6(3) . . . . ?
O4 S2 C10 C11 -150.5(3) . . . . ?
O4 S2 C10 C11 -32.4(3) 6 . . . ?
O3 S2 C10 C11 -88.6(3) . . . 6 ?
O4 S2 C10 C11 32.4(3) . . . 6 ?
O4 S2 C10 C11 150.5(3) 6 . . 6 ?
C11 C10 C11 F4 177.53(18) 6 . . . ?
S2 C10 C11 F4 0.3(4) . . . . ?
C11 C10 C11 C12 -1.9(5) 6 . . . ?
S2 C10 C11 C12 -179.2(2) . . . . ?
F4 C11 C12 F5 2.1(4) . . . . ?
C10 C11 C12 F5 -178.4(3) . . . . ?
F4 C11 C12 C13 -178.6(3) . . . . ?
C10 C11 C12 C13 0.9(5) . . . . ?
F5 C12 C13 F6 0.9(5) . . . . ?
C11 C12 C13 F6 -178.4(3) . . . . ?
F5 C12 C13 C12 179.6(2) . . . 6 ?
C11 C12 C13 C12 0.3(6) . . . 6 ?

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
O5 H5A O4 0.85 1.75 2.601(2) 176.5 5
O5 H5B O2 0.85 1.79 2.633(2) 173.7 7_556

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 938518'
