#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:28:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180140 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7103781
loop_
_publ_author_name
S.D.Bull
M.G.Davidson
A.L.Johnson
D.E.E.Robinson
M.F.Mahon
_publ_section_title
;
Synthesis, Structure and Catalytic Activity of an Air-Stable Titanium Triflate
Supported by an Amine Tris(phenolate) Ligand.
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b304704k
_journal_year                    2003
_chemical_formula_sum            'C29.75 H32 F3 N O6 S Ti'
_chemical_formula_weight         636.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.6130(10)
_cell_angle_beta                 93.7620(10)
_cell_angle_gamma                95.2590(10)
_cell_formula_units_Z            4
_cell_length_a                   10.1340(2)
_cell_length_b                   16.8420(3)
_cell_length_c                   18.2010(4)
_cell_measurement_reflns_used    12285
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.64
_cell_volume                     3018.81(10)
_computing_cell_refinement
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_collection
'Collect, Nonius program suite version 1.9 (1997)'
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  "'Nonius Kappa CCD"
_diffrn_measurement_method       φ-rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41484
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_correction_T_min  0.9145
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1322
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+2.2691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                8214
_reflns_number_total             10600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304704k.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.36640(4) 0.71229(3) 0.84169(2) 0.03032(13) Uani 1 1 d . . .
Ti2 Ti 0.82938(5) 0.80421(3) 0.35752(3) 0.03775(14) Uani 1 1 d . . .
F1 F 0.73672(18) 0.82927(12) 0.89215(12) 0.0704(5) Uani 1 1 d . . .
F2 F 0.79943(16) 0.71079(11) 0.89078(11) 0.0634(5) Uani 1 1 d . . .
F3 F 0.86441(16) 0.80910(11) 0.98467(11) 0.0627(5) Uani 1 1 d . . .
F4 F 1.0078(3) 0.93938(15) 0.65258(13) 0.1100(9) Uani 1 1 d . . .
F5 F 0.8037(3) 0.90718(15) 0.61289(15) 0.1020(8) Uani 1 1 d . . .
F6 F 0.9310(3) 0.97715(13) 0.55549(14) 0.0955(8) Uani 1 1 d . . .
N1 N 0.20489(19) 0.71092(12) 0.75313(11) 0.0313(5) Uani 1 1 d . . .
N2 N 0.76514(19) 0.79033(13) 0.23662(12) 0.0342(5) Uani 1 1 d . . .
O1 O 0.28147(17) 0.61702(11) 0.85080(11) 0.0417(4) Uani 1 1 d . . .
O2 O 0.30088(17) 0.80288(11) 0.88869(10) 0.0393(4) Uani 1 1 d . . .
O3 O 0.47307(16) 0.71181(11) 0.76579(9) 0.0374(4) Uani 1 1 d . . .
O4A O 0.51812(16) 0.71657(11) 0.91904(10) 0.0387(4) Uani 1 1 d . . .
O4B O 0.5902(2) 0.82816(13) 1.02530(12) 0.0591(6) Uani 1 1 d . . .
O4C O 0.6544(2) 0.69207(13) 1.02358(12) 0.0598(6) Uani 1 1 d . . .
O5 O 0.99438(17) 0.80467(12) 0.32659(10) 0.0443(5) Uani 1 1 d . . .
O6 O 0.72487(17) 0.70880(11) 0.34723(10) 0.0409(4) Uani 1 1 d . . .
O7 O 0.76236(19) 0.90071(12) 0.36738(11) 0.0464(5) Uani 1 1 d . . .
O8A O 0.8697(2) 0.81151(14) 0.46881(11) 0.0560(5) Uani 1 1 d . . .
O8B O 1.0988(2) 0.84038(16) 0.51555(14) 0.0725(7) Uani 1 1 d . . .
O8C O 0.9418(3) 0.76420(14) 0.57922(14) 0.0716(7) Uani 1 1 d . . .
S1 S 0.61761(6) 0.75198(4) 0.98317(4) 0.04059(18) Uani 1 1 d . . .
S2 S 0.96657(7) 0.82315(5) 0.53430(4) 0.04752(19) Uani 1 1 d . . .
C1 C 0.1748(3) 0.62586(16) 0.70633(15) 0.0416(6) Uani 1 1 d . . .
H1A H 0.2579 0.6071 0.6866 0.050 Uiso 1 1 calc R . .
H1B H 0.1118 0.6270 0.6627 0.050 Uiso 1 1 calc R . .
C2 C 0.0802(2) 0.73706(16) 0.78611(15) 0.0390(6) Uani 1 1 d . . .
H2A H 0.0530 0.7013 0.8207 0.047 Uiso 1 1 calc R . .
H2B H 0.0083 0.7299 0.7451 0.047 Uiso 1 1 calc R . .
C3 C 0.2461(2) 0.76698(16) 0.70243(15) 0.0377(6) Uani 1 1 d . . .
H3A H 0.2708 0.8224 0.7334 0.045 Uiso 1 1 calc R . .
H3B H 0.1689 0.7696 0.6671 0.045 Uiso 1 1 calc R . .
C4 C 0.7627(3) 0.77591(18) 0.93488(17) 0.0461(7) Uani 1 1 d . . .
C5 C 0.8448(2) 0.73052(16) 0.19080(15) 0.0366(6) Uani 1 1 d . . .
H5A H 0.8069 0.7182 0.1377 0.044 Uiso 1 1 calc R . .
H5B H 0.8370 0.6791 0.2094 0.044 Uiso 1 1 calc R . .
C6 C 0.6200(2) 0.75904(16) 0.22089(15) 0.0370(6) Uani 1 1 d . . .
H6A H 0.5681 0.7955 0.2546 0.044 Uiso 1 1 calc R . .
H6B H 0.5909 0.7611 0.1684 0.044 Uiso 1 1 calc R . .
C7 C 0.7837(3) 0.87061(16) 0.21221(15) 0.0395(6) Uani 1 1 d . . .
H7A H 0.8776 0.8941 0.2247 0.047 Uiso 1 1 calc R . .
H7B H 0.7649 0.8610 0.1569 0.047 Uiso 1 1 calc R . .
C8 C 0.9247(4) 0.9171(2) 0.59141(19) 0.0647(9) Uani 1 1 d . . .
C11 C 0.1736(2) 0.56188(16) 0.82063(16) 0.0405(6) Uani 1 1 d . . .
C12 C 0.1247(3) 0.50640(17) 0.86203(18) 0.0469(7) Uani 1 1 d . . .
C13 C 0.0125(3) 0.45394(17) 0.8294(2) 0.0528(8) Uani 1 1 d . . .
H13 H -0.0234 0.4155 0.8564 0.063 Uiso 1 1 calc R . .
C14 C -0.0493(3) 0.45500(17) 0.7596(2) 0.0536(8) Uani 1 1 d . . .
C15 C 0.0039(3) 0.51153(17) 0.71952(19) 0.0494(7) Uani 1 1 d . . .
H15 H -0.0366 0.5131 0.6713 0.059 Uiso 1 1 calc R . .
C16 C 0.1156(3) 0.56542(16) 0.74987(17) 0.0421(7) Uani 1 1 d . . .
C17 C 0.1918(4) 0.5031(2) 0.9370(2) 0.0656(9) Uani 1 1 d . . .
H17A H 0.2012 0.5575 0.9697 0.098 Uiso 1 1 calc R . .
H17B H 0.2799 0.4846 0.9302 0.098 Uiso 1 1 calc R . .
H17C H 0.1381 0.4650 0.9601 0.098 Uiso 1 1 calc R . .
C18 C -0.1692(3) 0.3952(2) 0.7249(2) 0.0716(11) Uani 1 1 d . . .
H18A H -0.2013 0.3655 0.7625 0.107 Uiso 1 1 calc R . .
H18B H -0.1436 0.3564 0.6818 0.107 Uiso 1 1 calc R . .
H18C H -0.2399 0.4250 0.7079 0.107 Uiso 1 1 calc R . .
C21 C 0.2041(3) 0.85355(16) 0.88185(15) 0.0373(6) Uani 1 1 d . . .
C22 C 0.2170(3) 0.93096(16) 0.92728(17) 0.0442(7) Uani 1 1 d . . .
C23 C 0.1187(3) 0.98076(17) 0.91570(19) 0.0509(8) Uani 1 1 d . . .
H23 H 0.1245 1.0338 0.9466 0.061 Uiso 1 1 calc R . .
C24 C 0.0135(3) 0.95668(17) 0.86145(18) 0.0471(7) Uani 1 1 d . . .
C25 C 0.0019(3) 0.87743(17) 0.81781(17) 0.0434(7) Uani 1 1 d . . .
H25 H -0.0706 0.8595 0.7806 0.052 Uiso 1 1 calc R . .
C26 C 0.0961(2) 0.82449(16) 0.82850(15) 0.0377(6) Uani 1 1 d . . .
C27 C 0.3332(3) 0.95960(19) 0.9850(2) 0.0631(9) Uani 1 1 d . . .
H27A H 0.4149 0.9431 0.9633 0.095 Uiso 1 1 calc R . .
H27B H 0.3199 0.9353 1.0289 0.095 Uiso 1 1 calc R . .
H27C H 0.3406 1.0191 1.0005 0.095 Uiso 1 1 calc R . .
C28 C -0.0896(3) 1.01380(19) 0.8501(2) 0.0645(10) Uani 1 1 d . . .
H28A H -0.0513 1.0703 0.8696 0.097 Uiso 1 1 calc R . .
H28B H -0.1670 1.0019 0.8772 0.097 Uiso 1 1 calc R . .
H28C H -0.1170 1.0062 0.7963 0.097 Uiso 1 1 calc R . .
C31 C 0.4733(2) 0.71879(16) 0.69199(14) 0.0357(6) Uani 1 1 d . . .
C32 C 0.5864(2) 0.70456(17) 0.65382(15) 0.0398(6) Uani 1 1 d . . .
C33 C 0.5826(3) 0.71378(18) 0.57956(15) 0.0457(7) Uani 1 1 d . . .
H33 H 0.6596 0.7055 0.5531 0.055 Uiso 1 1 calc R . .
C34 C 0.4709(3) 0.73459(19) 0.54254(15) 0.0481(7) Uani 1 1 d . . .
C35 C 0.3609(3) 0.74871(18) 0.58265(15) 0.0460(7) Uani 1 1 d . . .
H35 H 0.2836 0.7631 0.5583 0.055 Uiso 1 1 calc R . .
C36 C 0.3608(3) 0.74241(16) 0.65749(14) 0.0379(6) Uani 1 1 d . . .
C37 C 0.7085(3) 0.6819(2) 0.69325(18) 0.0569(8) Uani 1 1 d . . .
H37A H 0.7823 0.6826 0.6611 0.085 Uiso 1 1 calc R . .
H37B H 0.6900 0.6272 0.7034 0.085 Uiso 1 1 calc R . .
H37C H 0.7324 0.7213 0.7408 0.085 Uiso 1 1 calc R . .
C38 C 0.4700(4) 0.7445(3) 0.46166(17) 0.0707(11) Uani 1 1 d . . .
H38A H 0.3922 0.7714 0.4492 0.106 Uiso 1 1 calc R . .
H38B H 0.4661 0.6908 0.4281 0.106 Uiso 1 1 calc R . .
H38C H 0.5513 0.7779 0.4553 0.106 Uiso 1 1 calc R . .
C51 C 1.0607(2) 0.79714(16) 0.26259(15) 0.0384(6) Uani 1 1 d . . .
C52 C 1.1957(3) 0.82620(17) 0.26828(17) 0.0433(7) Uani 1 1 d . . .
C53 C 1.2577(3) 0.81433(18) 0.20117(19) 0.0487(7) Uani 1 1 d . . .
H53 H 1.3494 0.8331 0.2031 0.058 Uiso 1 1 calc R . .
C54 C 1.1926(3) 0.77676(18) 0.13214(18) 0.0478(7) Uani 1 1 d . . .
C55 C 1.0564(3) 0.75168(17) 0.12888(16) 0.0423(6) Uani 1 1 d . . .
H55 H 1.0088 0.7277 0.0817 0.051 Uiso 1 1 calc R . .
C56 C 0.9900(2) 0.76147(16) 0.19403(15) 0.0377(6) Uani 1 1 d . . .
C57 C 1.2672(3) 0.8675(2) 0.34266(19) 0.0598(9) Uani 1 1 d . . .
H57A H 1.2359 0.8401 0.3820 0.090 Uiso 1 1 calc R . .
H57B H 1.2495 0.9247 0.3544 0.090 Uiso 1 1 calc R . .
H57C H 1.3630 0.8646 0.3404 0.090 Uiso 1 1 calc R . .
C58 C 1.2638(3) 0.7630(2) 0.0612(2) 0.0704(10) Uani 1 1 d . . .
H58A H 1.2844 0.7063 0.0492 0.106 Uiso 1 1 calc R . .
H58B H 1.3465 0.7998 0.0687 0.106 Uiso 1 1 calc R . .
H58C H 1.2067 0.7739 0.0196 0.106 Uiso 1 1 calc R . .
C61 C 0.6406(2) 0.65209(16) 0.29686(15) 0.0379(6) Uani 1 1 d . . .
C62 C 0.6091(3) 0.57484(17) 0.31151(16) 0.0430(7) Uani 1 1 d . . .
C63 C 0.5245(3) 0.51966(17) 0.25775(18) 0.0486(7) Uani 1 1 d . . .
H63 H 0.5015 0.4667 0.2666 0.058 Uiso 1 1 calc R . .
C64 C 0.4723(3) 0.53847(18) 0.19179(18) 0.0499(7) Uani 1 1 d . . .
C65 C 0.5065(3) 0.61628(17) 0.17950(16) 0.0446(7) Uani 1 1 d . . .
H65 H 0.4722 0.6303 0.1345 0.054 Uiso 1 1 calc R . .
C66 C 0.5897(2) 0.67393(16) 0.23170(15) 0.0380(6) Uani 1 1 d . . .
C67 C 0.6651(3) 0.55321(19) 0.38255(18) 0.0556(8) Uani 1 1 d . . .
H67A H 0.6224 0.5000 0.3870 0.083 Uiso 1 1 calc R . .
H67B H 0.6483 0.5947 0.4260 0.083 Uiso 1 1 calc R . .
H67C H 0.7612 0.5508 0.3809 0.083 Uiso 1 1 calc R . .
C68 C 0.3791(4) 0.4772(2) 0.1349(2) 0.0700(10) Uani 1 1 d . . .
H68A H 0.3558 0.4289 0.1557 0.105 Uiso 1 1 calc R . .
H68B H 0.4230 0.4612 0.0886 0.105 Uiso 1 1 calc R . .
H68C H 0.2981 0.5017 0.1236 0.105 Uiso 1 1 calc R . .
C71 C 0.6931(3) 0.94673(17) 0.32751(17) 0.0443(7) Uani 1 1 d . . .
C72 C 0.6214(3) 1.00633(17) 0.36529(19) 0.0511(8) Uani 1 1 d . . .
C73 C 0.5449(3) 1.04663(17) 0.3216(2) 0.0554(9) Uani 1 1 d . . .
H73 H 0.4941 1.0871 0.3461 0.067 Uiso 1 1 calc R . .
C74 C 0.5396(3) 1.03023(17) 0.2434(2) 0.0532(8) Uani 1 1 d . . .
C75 C 0.6165(3) 0.97228(16) 0.20781(18) 0.0462(7) Uani 1 1 d . . .
H75 H 0.6152 0.9609 0.1545 0.055 Uiso 1 1 calc R . .
C76 C 0.6949(2) 0.93088(16) 0.24899(16) 0.0403(6) Uani 1 1 d . . .
C77 C 0.6314(4) 1.0249(2) 0.4500(2) 0.0701(10) Uani 1 1 d . . .
H77A H 0.7226 1.0473 0.4695 0.105 Uiso 1 1 calc R . .
H77B H 0.6082 0.9747 0.4679 0.105 Uiso 1 1 calc R . .
H77C H 0.5699 1.0648 0.4679 0.105 Uiso 1 1 calc R . .
C78 C 0.4534(3) 1.0742(2) 0.1976(2) 0.0712(11) Uani 1 1 d . . .
H78A H 0.3902 1.0344 0.1627 0.107 Uiso 1 1 calc R . .
H78B H 0.5095 1.1052 0.1690 0.107 Uiso 1 1 calc R . .
H78C H 0.4045 1.1116 0.2314 0.107 Uiso 1 1 calc R . .
C91 C 0.1625(9) 0.5168(8) 0.4706(6) 0.108(5) Uani 0.50 1 d PG A -1
C92 C 0.0909(12) 0.5837(6) 0.4878(6) 0.110(6) Uani 0.50 1 d PG A -1
H92 H 0.1310 0.6366 0.4868 0.132 Uiso 0.50 1 calc PR A -1
C93 C -0.0394(12) 0.5731(7) 0.5065(6) 0.131(8) Uani 0.50 1 d PG A -1
H93 H -0.0884 0.6188 0.5182 0.157 Uiso 0.50 1 calc PR A -1
C94 C -0.0981(8) 0.4956(7) 0.5080(6) 0.127(7) Uani 0.50 1 d PG A -1
H94 H -0.1872 0.4883 0.5208 0.152 Uiso 0.50 1 calc PR A -1
C95 C -0.0265(8) 0.4287(6) 0.4908(6) 0.085(4) Uani 0.50 1 d PG A -1
H95 H -0.0666 0.3757 0.4918 0.102 Uiso 0.50 1 calc PR A -1
C96 C 0.1039(8) 0.4393(7) 0.4721(6) 0.082(3) Uani 0.50 1 d PG A -1
H96 H 0.1528 0.3935 0.4604 0.099 Uiso 0.50 1 calc PR A -1
C97 C 0.2974(14) 0.5304(7) 0.4527(6) 0.129(4) Uani 0.50 1 d P A -1
H97A H 0.3095 0.5810 0.4341 0.193 Uiso 0.50 1 calc PR A -1
H97B H 0.3170 0.4847 0.4138 0.193 Uiso 0.50 1 calc PR A -1
H97C H 0.3578 0.5347 0.4980 0.193 Uiso 0.50 1 calc PR A -1
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'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O2 116.34(9) . . ?
O1 Ti1 O3 118.03(9) . . ?
O2 Ti1 O3 122.74(9) . . ?
O1 Ti1 O4A 97.34(8) . . ?
O2 Ti1 O4A 96.17(8) . . ?
O3 Ti1 O4A 93.61(7) . . ?
O1 Ti1 N1 85.05(8) . . ?
O2 Ti1 N1 83.94(8) . . ?
O3 Ti1 N1 84.05(7) . . ?
O4A Ti1 N1 177.25(7) . . ?
O5 Ti2 O7 114.34(9) . . ?
O5 Ti2 O6 120.05(9) . . ?
O7 Ti2 O6 122.38(9) . . ?
O5 Ti2 O8A 100.67(8) . . ?
O7 Ti2 O8A 95.52(9) . . ?
O6 Ti2 O8A 92.07(9) . . ?
O5 Ti2 N2 84.54(8) . . ?
O7 Ti2 N2 84.41(8) . . ?
O6 Ti2 N2 83.16(8) . . ?
O8A Ti2 N2 174.26(8) . . ?
C2 N1 C3 108.13(19) . . ?
C2 N1 C1 108.62(19) . . ?
C3 N1 C1 108.4(2) . . ?
C2 N1 Ti1 111.75(15) . . ?
C3 N1 Ti1 110.64(14) . . ?
C1 N1 Ti1 109.21(15) . . ?
C5 N2 C6 108.74(19) . . ?
C5 N2 C7 109.40(19) . . ?
C6 N2 C7 107.42(19) . . ?
C5 N2 Ti2 109.25(15) . . ?
C6 N2 Ti2 110.68(15) . . ?
C7 N2 Ti2 111.30(15) . . ?
C11 O1 Ti1 141.94(17) . . ?
C21 O2 Ti1 143.15(16) . . ?
C31 O3 Ti1 142.62(16) . . ?
S1 O4A Ti1 158.14(12) . . ?
C51 O5 Ti2 141.71(17) . . ?
C61 O6 Ti2 143.16(17) . . ?
C71 O7 Ti2 142.04(18) . . ?
S2 O8A Ti2 149.78(14) . . ?
O4B S1 O4C 117.84(14) . . ?
O4B S1 O4A 114.02(12) . . ?
O4C S1 O4A 111.61(12) . . ?
O4B S1 C4 104.71(13) . . ?
O4C S1 C4 105.02(14) . . ?
O4A S1 C4 101.51(12) . . ?
O8B S2 O8C 118.57(16) . . ?
O8B S2 O8A 111.90(14) . . ?
O8C S2 O8A 112.61(14) . . ?
O8B S2 C8 105.76(17) . . ?
O8C S2 C8 104.13(16) . . ?
O8A S2 C8 101.83(15) . . ?
N1 C1 C16 113.1(2) . . ?
N1 C2 C26 113.0(2) . . ?
N1 C3 C36 114.5(2) . . ?
F2 C4 F3 108.3(2) . . ?
F2 C4 F1 107.8(3) . . ?
F3 C4 F1 108.2(2) . . ?
F2 C4 S1 112.4(2) . . ?
F3 C4 S1 110.1(2) . . ?
F1 C4 S1 109.98(19) . . ?
N2 C5 C56 113.1(2) . . ?
C66 C6 N2 113.5(2) . . ?
C76 C7 N2 112.7(2) . . ?
F6 C8 F5 108.4(3) . . ?
F6 C8 F4 107.5(3) . . ?
F5 C8 F4 107.7(3) . . ?
F6 C8 S2 112.2(2) . . ?
F5 C8 S2 110.6(2) . . ?
F4 C8 S2 110.2(3) . . ?
O1 C11 C12 119.2(3) . . ?
O1 C11 C16 118.1(2) . . ?
C12 C11 C16 122.7(2) . . ?
C11 C12 C13 116.4(3) . . ?
C11 C12 C17 121.1(3) . . ?
C13 C12 C17 122.5(3) . . ?
C14 C13 C12 123.4(3) . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C18 121.8(3) . . ?
C15 C14 C18 119.8(3) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C11 118.8(3) . . ?
C15 C16 C1 120.7(3) . . ?
C11 C16 C1 120.5(2) . . ?
O2 C21 C22 119.4(2) . . ?
O2 C21 C26 118.0(2) . . ?
C22 C21 C26 122.6(2) . . ?
C21 C22 C23 116.8(3) . . ?
C21 C22 C27 121.1(3) . . ?
C23 C22 C27 122.0(3) . . ?
C24 C23 C22 123.0(3) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C28 121.0(3) . . ?
C25 C24 C28 120.4(3) . . ?
C26 C25 C24 120.5(3) . . ?
C25 C26 C21 118.3(3) . . ?
C25 C26 C2 121.4(2) . . ?
C21 C26 C2 120.3(2) . . ?
O3 C31 C36 118.8(2) . . ?
O3 C31 C32 119.7(2) . . ?
C36 C31 C32 121.4(2) . . ?
C33 C32 C31 117.6(2) . . ?
C33 C32 C37 122.0(2) . . ?
C31 C32 C37 120.4(2) . . ?
C34 C33 C32 122.6(3) . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 C38 120.7(3) . . ?
C33 C34 C38 121.4(3) . . ?
C34 C35 C36 121.7(3) . . ?
C35 C36 C31 118.7(2) . . ?
C35 C36 C3 120.8(2) . . ?
C31 C36 C3 120.4(2) . . ?
O5 C51 C56 118.3(2) . . ?
O5 C51 C52 119.3(2) . . ?
C56 C51 C52 122.4(2) . . ?
C53 C52 C51 116.1(3) . . ?
C53 C52 C57 122.9(3) . . ?
C51 C52 C57 120.9(3) . . ?
C54 C53 C52 123.5(3) . . ?
C53 C54 C55 118.3(3) . . ?
C53 C54 C58 121.9(3) . . ?
C55 C54 C58 119.8(3) . . ?
C56 C55 C54 120.6(3) . . ?
C55 C56 C51 119.0(2) . . ?
C55 C56 C5 120.4(2) . . ?
C51 C56 C5 120.5(2) . . ?
O6 C61 C66 118.2(2) . . ?
O6 C61 C62 119.8(2) . . ?
C66 C61 C62 122.0(2) . . ?
C63 C62 C61 117.0(3) . . ?
C63 C62 C67 122.2(3) . . ?
C61 C62 C67 120.7(3) . . ?
C64 C63 C62 123.0(3) . . ?
C63 C64 C65 118.0(3) . . ?
C63 C64 C68 121.6(3) . . ?
C65 C64 C68 120.4(3) . . ?
C66 C65 C64 121.3(3) . . ?
C65 C66 C61 118.7(3) . . ?
C65 C66 C6 121.4(2) . . ?
C61 C66 C6 119.8(2) . . ?
O7 C71 C72 119.6(3) . . ?
O7 C71 C76 118.5(2) . . ?
C72 C71 C76 121.8(3) . . ?
C73 C72 C71 117.1(3) . . ?
C73 C72 C77 123.5(3) . . ?
C71 C72 C77 119.4(3) . . ?
C72 C73 C74 122.8(3) . . ?
C75 C74 C73 118.4(3) . . ?
C75 C74 C78 120.3(3) . . ?
C73 C74 C78 121.3(3) . . ?
C76 C75 C74 120.9(3) . . ?
C75 C76 C71 118.9(3) . . ?
C75 C76 C7 122.0(3) . . ?
C71 C76 C7 119.1(2) . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C97 118.3(9) . . ?
C96 C91 C97 121.7(9) . . ?
C93 C92 C91 120.0 . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 C91 120.0 . . ?
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 O1 1.7932(17) . ?
Ti1 O2 1.7986(17) . ?
Ti1 O3 1.8082(17) . ?
Ti1 O4A 2.0016(17) . ?
Ti1 N1 2.216(2) . ?
Ti2 O5 1.7988(18) . ?
Ti2 O7 1.799(2) . ?
Ti2 O6 1.8109(18) . ?
Ti2 O8A 2.017(2) . ?
Ti2 N2 2.213(2) . ?
F1 C4 1.334(3) . ?
F2 C4 1.321(3) . ?
F3 C4 1.328(3) . ?
F4 C8 1.319(4) . ?
F5 C8 1.318(4) . ?
F6 C8 1.309(4) . ?
N1 C2 1.499(3) . ?
N1 C3 1.499(3) . ?
N1 C1 1.505(3) . ?
N2 C5 1.504(3) . ?
N2 C6 1.505(3) . ?
N2 C7 1.506(3) . ?
O1 C11 1.374(3) . ?
O2 C21 1.373(3) . ?
O3 C31 1.372(3) . ?
O4A S1 1.4797(18) . ?
O4B S1 1.417(2) . ?
O4C S1 1.425(2) . ?
O5 C51 1.372(3) . ?
O6 C61 1.370(3) . ?
O7 C71 1.371(3) . ?
O8A S2 1.463(2) . ?
O8B S2 1.423(2) . ?
O8C S2 1.423(2) . ?
S1 C4 1.817(3) . ?
S2 C8 1.812(4) . ?
C1 C16 1.516(4) . ?
C2 C26 1.507(4) . ?
C3 C36 1.506(3) . ?
C5 C56 1.508(4) . ?
C6 C66 1.493(4) . ?
C7 C76 1.503(4) . ?
C11 C12 1.391(4) . ?
C11 C16 1.395(4) . ?
C12 C13 1.394(4) . ?
C12 C17 1.498(4) . ?
C13 C14 1.382(5) . ?
C14 C15 1.402(4) . ?
C14 C18 1.520(4) . ?
C15 C16 1.393(4) . ?
C21 C22 1.386(4) . ?
C21 C26 1.397(4) . ?
C22 C23 1.391(4) . ?
C22 C27 1.501(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.400(4) . ?
C24 C28 1.515(4) . ?
C25 C26 1.394(4) . ?
C31 C36 1.393(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.390(4) . ?
C32 C37 1.506(4) . ?
C33 C34 1.388(4) . ?
C34 C35 1.384(4) . ?
C34 C38 1.514(4) . ?
C35 C36 1.388(4) . ?
C51 C56 1.390(4) . ?
C51 C52 1.400(4) . ?
C52 C53 1.397(4) . ?
C52 C57 1.497(4) . ?
C53 C54 1.382(4) . ?
C54 C55 1.400(4) . ?
C54 C58 1.508(4) . ?
C55 C56 1.390(4) . ?
C61 C66 1.392(4) . ?
C61 C62 1.393(4) . ?
C62 C63 1.390(4) . ?
C62 C67 1.503(4) . ?
C63 C64 1.386(4) . ?
C64 C65 1.390(4) . ?
C64 C68 1.514(4) . ?
C65 C66 1.389(4) . ?
C71 C72 1.389(4) . ?
C71 C76 1.402(4) . ?
C72 C73 1.388(5) . ?
C72 C77 1.506(5) . ?
C73 C74 1.390(5) . ?
C74 C75 1.389(4) . ?
C74 C78 1.509(5) . ?
C75 C76 1.383(4) . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 C97 1.434(15) . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
