#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010108.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_7010108
loop_
_publ_author_name
'Carmalt, Claire J.'
'Dinnage, Christopher W.'
'Parkin, Ivan P.'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Synthesis and structural characterisation of titanium(IV) thiolate
 compounds
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3500
_journal_paper_doi               10.1039/b006115h
_journal_year                    2000
_chemical_formula_sum            'C54 H36 F35 N3 S7 Ti'
_chemical_formula_weight         1664.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.577(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9531(9)
_cell_length_b                   31.429(2)
_cell_length_c                   21.014(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      11.10
_cell_volume                     6571.0(10)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10236
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         2.53
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.475
_exptl_absorpt_correction_T_max  0.7312
_exptl_absorpt_correction_T_min  0.2859
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_obs          0.0536
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1477
_refine_ls_wR_factor_obs         0.1227
_reflns_number_observed          6536
_reflns_number_total             9610
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006115h.txt
_cod_data_source_block           CC9902
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6571.2(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C54 H36 N3 F35 S7 Ti'
_cod_database_code               7010108
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'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.25003(8) 0.72281(3) 0.85231(3) 0.0350(2) Uani 1 d . .
S1 S 0.29968(11) 0.72203(4) 0.74189(5) 0.0371(3) Uani 1 d . .
S2 S 0.17206(12) 0.72043(5) 0.95961(5) 0.0447(3) Uani 1 d . .
S3 S 0.02119(13) 0.71742(6) 0.82294(6) 0.0558(4) Uani 1 d . .
S4 S 0.36202(14) 0.65772(4) 0.87050(5) 0.0448(3) Uani 1 d . .
S5 S 0.36624(14) 0.78545(5) 0.88173(5) 0.0498(3) Uani 1 d . .
C1 C 0.1801(5) 0.7908(2) 0.6817(2) 0.0407(11) Uani 1 d . .
F1 F 0.2756(4) 0.81560(11) 0.7096(2) 0.0630(9) Uani 1 d . .
C2 C 0.0904(6) 0.8104(2) 0.6394(2) 0.0531(15) Uani 1 d . .
F2 F 0.1005(5) 0.85229(12) 0.6273(2) 0.0801(11) Uani 1 d . .
C3 C -0.0074(6) 0.7868(2) 0.6085(2) 0.0534(15) Uani 1 d . .
F3 F -0.0933(4) 0.80555(15) 0.5680(2) 0.0782(12) Uani 1 d . .
C4 C -0.0131(6) 0.7446(2) 0.6199(2) 0.0569(15) Uani 1 d . .
F4 F -0.1074(4) 0.7206(2) 0.5898(2) 0.0842(12) Uani 1 d . .
C5 C 0.0781(5) 0.7251(2) 0.6617(2) 0.0456(12) Uani 1 d . .
F5 F 0.0692(4) 0.68305(11) 0.6697(2) 0.0696(10) Uani 1 d . .
C6 C 0.1776(5) 0.7482(2) 0.6941(2) 0.0333(10) Uani 1 d . .
C7 C 0.3907(5) 0.7149(2) 1.0427(2) 0.0423(12) Uani 1 d . .
F7 F 0.4016(4) 0.67399(11) 1.0266(2) 0.0739(11) Uani 1 d . .
C8 C 0.4829(5) 0.7309(2) 1.0867(2) 0.0516(15) Uani 1 d . .
F8 F 0.5803(4) 0.7057(2) 1.1115(2) 0.0901(14) Uani 1 d . .
C9 C 0.4804(6) 0.7722(2) 1.1031(2) 0.061(2) Uani 1 d . .
F9 F 0.5735(4) 0.7885(2) 1.1435(2) 0.097(2) Uani 1 d . .
C10 C 0.3830(8) 0.7981(2) 1.0778(3) 0.063(2) Uani 1 d . .
F10 F 0.3754(7) 0.83905(14) 1.0934(2) 0.112(2) Uani 1 d . .
C11 C 0.2883(6) 0.7817(2) 1.0352(2) 0.0464(12) Uani 1 d . .
F11 F 0.1892(5) 0.80685(13) 1.0133(2) 0.0824(13) Uani 1 d . .
C12 C 0.2923(5) 0.7403(2) 1.0150(2) 0.0352(10) Uani 1 d . .
C13 C -0.0722(6) 0.7939(2) 0.8681(3) 0.0542(14) Uani 1 d . .
F13 F 0.0143(5) 0.8128(2) 0.8292(2) 0.0935(14) Uani 1 d . .
C14 C -0.1538(7) 0.8194(2) 0.9030(3) 0.070(2) Uani 1 d . .
F14 F -0.1475(6) 0.8619(2) 0.8979(3) 0.116(2) Uani 1 d . .
C15 C -0.2429(7) 0.8013(3) 0.9433(3) 0.071(2) Uani 1 d . .
F15 F -0.3241(5) 0.8253(2) 0.9779(2) 0.122(2) Uani 1 d . .
C16 C -0.2509(6) 0.7576(3) 0.9477(3) 0.061(2) Uani 1 d . .
F16 F -0.3372(4) 0.7395(2) 0.9862(2) 0.106(2) Uani 1 d . .
C17 C -0.1679(5) 0.7328(2) 0.9110(2) 0.0477(13) Uani 1 d . .
F17 F -0.1793(4) 0.69080(13) 0.9167(2) 0.0747(10) Uani 1 d . .
C18 C -0.0760(5) 0.7503(2) 0.8712(2) 0.0406(11) Uani 1 d . .
C19 C 0.2946(6) 0.6179(2) 0.7575(3) 0.0497(13) Uani 1 d . .
F19 F 0.1665(3) 0.62202(11) 0.7746(2) 0.0571(8) Uani 1 d . .
C20 C 0.3178(7) 0.5988(2) 0.7004(3) 0.059(2) Uani 1 d . .
F20 F 0.2162(5) 0.58494(13) 0.6632(2) 0.0851(12) Uani 1 d . .
C21 C 0.4453(8) 0.5941(2) 0.6805(3) 0.068(2) Uani 1 d . .
F21 F 0.4725(6) 0.57643(14) 0.6247(2) 0.102(2) Uani 1 d . .
C22 C 0.5498(7) 0.6088(2) 0.7187(3) 0.070(2) Uani 1 d . .
F22 F 0.6776(5) 0.6047(2) 0.7000(2) 0.108(2) Uani 1 d . .
C23 C 0.5259(6) 0.6280(2) 0.7763(3) 0.0537(14) Uani 1 d . .
F23 F 0.6306(4) 0.64142(15) 0.8126(2) 0.0783(11) Uani 1 d . .
C24 C 0.3963(5) 0.6337(2) 0.7975(2) 0.0417(11) Uani 1 d . .
C25 C 0.5783(5) 0.7722(2) 0.7994(2) 0.0402(11) Uani 1 d . .
F25 F 0.5764(3) 0.73068(10) 0.81620(14) 0.0508(7) Uani 1 d . .
C26 C 0.6754(5) 0.7848(2) 0.7582(2) 0.0455(12) Uani 1 d . .
F26 F 0.7606(3) 0.75666(13) 0.7346(2) 0.0635(9) Uani 1 d . .
C27 C 0.6832(6) 0.8271(2) 0.7420(2) 0.057(2) Uani 1 d . .
F27 F 0.7784(4) 0.83956(14) 0.7017(2) 0.0768(11) Uani 1 d . .
C28 C 0.5972(7) 0.8556(2) 0.7674(3) 0.058(2) Uani 1 d . .
F28 F 0.6059(5) 0.89695(13) 0.7516(2) 0.0917(14) Uani 1 d . .
C29 C 0.4991(6) 0.8422(2) 0.8072(2) 0.0524(14) Uani 1 d . .
F29 F 0.4146(5) 0.87165(12) 0.8294(2) 0.0797(12) Uani 1 d . .
C30 C 0.4872(5) 0.8000(2) 0.8260(2) 0.0406(11) Uani 1 d . .
S6 S 0.04255(13) 0.48111(4) 0.89887(5) 0.0434(3) Uani 1 d . .
C41 C 0.2942(6) 0.5090(2) 0.8693(2) 0.0461(12) Uani 1 d . .
F41 F 0.2410(3) 0.54797(10) 0.8609(2) 0.0567(8) Uani 1 d . .
C42 C 0.4310(6) 0.5050(2) 0.8606(2) 0.0529(14) Uani 1 d . .
F42 F 0.5042(4) 0.53869(13) 0.8440(2) 0.0712(10) Uani 1 d . .
C43 C 0.4897(6) 0.4659(2) 0.8675(3) 0.060(2) Uani 1 d . .
F43 F 0.6232(4) 0.4617(2) 0.8570(2) 0.0845(12) Uani 1 d . .
C44 C 0.4149(7) 0.4314(2) 0.8836(3) 0.061(2) Uani 1 d . .
F44 F 0.4727(5) 0.39331(14) 0.8898(2) 0.0869(13) Uani 1 d . .
C45 C 0.2794(7) 0.4360(2) 0.8929(2) 0.0531(14) Uani 1 d . .
F45 F 0.2092(4) 0.40169(10) 0.9092(2) 0.0642(9) Uani 1 d . .
C46 C 0.2144(5) 0.4751(2) 0.8867(2) 0.0404(11) Uani 1 d . .
S7 S 0.05485(12) 0.48563(4) 0.60782(5) 0.0394(3) Uani 1 d . .
C51 C 0.3034(5) 0.4858(2) 0.6697(2) 0.0379(11) Uani 1 d . .
F51 F 0.2402(3) 0.49579(12) 0.72360(12) 0.0550(8) Uani 1 d . .
C52 C 0.4418(5) 0.4830(2) 0.6737(2) 0.0432(12) Uani 1 d . .
F52 F 0.5094(3) 0.49044(13) 0.72811(14) 0.0633(9) Uani 1 d . .
C53 C 0.5114(5) 0.4725(2) 0.6204(2) 0.0462(12) Uani 1 d . .
F53 F 0.6471(3) 0.47088(14) 0.6234(2) 0.0697(10) Uani 1 d . .
C54 C 0.4430(6) 0.4650(2) 0.5644(3) 0.0544(14) Uani 1 d . .
F54 F 0.5101(4) 0.4551(2) 0.5116(2) 0.0810(13) Uani 1 d . .
C55 C 0.3058(5) 0.4694(2) 0.5616(2) 0.0476(13) Uani 1 d . .
F55 F 0.2440(3) 0.46382(14) 0.50419(14) 0.0704(11) Uani 1 d . .
C56 C 0.2297(5) 0.4798(2) 0.6133(2) 0.0356(10) Uani 1 d . .
N60 N 0.0431(4) 0.57264(14) 0.5201(2) 0.0405(9) Uani 1 d . .
H60A H 0.0423(4) 0.55169(14) 0.5493(2) 0.049 Uiso 1 calc R .
H60B H -0.0148(4) 0.56538(14) 0.4883(2) 0.049 Uiso 1 calc R .
C61 C 0.1807(5) 0.5758(2) 0.4943(3) 0.0542(14) Uani 1 d . .
H61A H 0.2113(5) 0.5470(2) 0.4818(3) 0.065 Uiso 1 calc R .
H61B H 0.2434(5) 0.5865(2) 0.5280(3) 0.065 Uiso 1 calc R .
C62 C 0.1849(7) 0.6048(2) 0.4377(3) 0.071(2) Uani 1 d . .
H62A H 0.2767(7) 0.6060(2) 0.4222(3) 0.106 Uiso 1 calc R .
H62B H 0.1563(7) 0.6334(2) 0.4501(3) 0.106 Uiso 1 calc R .
H62C H 0.1243(7) 0.5939(2) 0.4039(3) 0.106 Uiso 1 calc R .
C63 C -0.0048(6) 0.6127(2) 0.5500(3) 0.0508(13) Uani 1 d . .
H63A H -0.0226(6) 0.6341(2) 0.5163(3) 0.061 Uiso 1 calc R .
H63B H 0.0671(6) 0.6240(2) 0.5788(3) 0.061 Uiso 1 calc R .
C64 C -0.1294(7) 0.6065(2) 0.5870(3) 0.069(2) Uani 1 d . .
H64A H -0.1565(7) 0.6336(2) 0.6055(3) 0.103 Uiso 1 calc R .
H64B H -0.1119(7) 0.5857(2) 0.6211(3) 0.103 Uiso 1 calc R .
H64C H -0.2017(7) 0.5959(2) 0.5586(3) 0.103 Uiso 1 calc R .
N70 N -0.0602(4) 0.48039(14) 0.7517(2) 0.0406(9) Uani 1 d . .
H70A H -0.0049(4) 0.48300(14) 0.7187(2) 0.049 Uiso 1 calc R .
H70B H -0.0088(4) 0.48049(14) 0.7876(2) 0.049 Uiso 1 calc R .
C71 C -0.1287(6) 0.4384(2) 0.7465(3) 0.0546(14) Uani 1 d . .
H71A H -0.1856(6) 0.4376(2) 0.7071(3) 0.066 Uiso 1 calc R .
H71B H -0.1876(6) 0.4345(2) 0.7833(3) 0.066 Uiso 1 calc R .
C72 C -0.0279(9) 0.4035(2) 0.7452(3) 0.077(2) Uani 1 d . .
H72A H -0.0744(9) 0.3760(2) 0.7418(3) 0.115 Uiso 1 calc R .
H72B H 0.0276(9) 0.4041(2) 0.7845(3) 0.115 Uiso 1 calc R .
H72C H 0.0296(9) 0.4072(2) 0.7085(3) 0.115 Uiso 1 calc R .
C73 C -0.1495(5) 0.5184(2) 0.7525(3) 0.0514(13) Uani 1 d . .
H73A H -0.2139(5) 0.5156(2) 0.7873(3) 0.062 Uiso 1 calc R .
H73B H -0.2014(5) 0.5203(2) 0.7117(3) 0.062 Uiso 1 calc R .
C74 C -0.0664(7) 0.5576(2) 0.7621(3) 0.065(2) Uani 1 d . .
H74A H -0.1253(7) 0.5826(2) 0.7626(3) 0.097 Uiso 1 calc R .
H74B H -0.0035(7) 0.5603(2) 0.7272(3) 0.097 Uiso 1 calc R .
H74C H -0.0160(7) 0.5557(2) 0.8027(3) 0.097 Uiso 1 calc R .
N80 N 0.0054(6) 0.57396(15) 0.9715(2) 0.0573(13) Uani 1 d . .
H80A H 0.0255(6) 0.55210(15) 0.9458(2) 0.069 Uiso 1 calc R .
H80B H -0.0163(6) 0.56300(15) 1.0094(2) 0.069 Uiso 1 calc R .
C81 C 0.1274(9) 0.6011(2) 0.9805(3) 0.085(3) Uani 1 d . .
H81A H 0.1565(9) 0.6115(2) 0.9386(3) 0.101 Uiso 1 calc R .
H81B H 0.1050(9) 0.6262(2) 1.0067(3) 0.101 Uiso 1 calc R .
C82 C 0.2390(9) 0.5770(3) 1.0123(4) 0.092(3) Uani 1 d . .
H82A H 0.3177(9) 0.5956(3) 1.0176(4) 0.137 Uiso 1 calc R .
H82B H 0.2622(9) 0.5525(3) 0.9860(4) 0.137 Uiso 1 calc R .
H82C H 0.2108(9) 0.5672(3) 1.0541(4) 0.137 Uiso 1 calc R .
C83 C -0.1138(9) 0.5967(2) 0.9439(3) 0.083(3) Uani 1 d . .
H83A H -0.1390(9) 0.6200(2) 0.9730(3) 0.099 Uiso 1 calc R .
H83B H -0.0897(9) 0.6096(2) 0.9028(3) 0.099 Uiso 1 calc R .
C84 C -0.2314(9) 0.5681(3) 0.9334(4) 0.100(3) Uani 1 d . .
H84A H -0.3071(9) 0.5844(3) 0.9153(4) 0.150 Uiso 1 calc R .
H84B H -0.2570(9) 0.5556(3) 0.9741(4) 0.150 Uiso 1 calc R .
H84C H -0.2077(9) 0.5453(3) 0.9039(4) 0.150 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
S3 Ti S4 115.52(7) . . ?
S3 Ti S5 126.47(7) . . ?
S4 Ti S5 117.14(6) . . ?
S3 Ti S1 88.22(5) . . ?
S4 Ti S1 92.24(5) . . ?
S5 Ti S1 98.65(5) . . ?
S3 Ti S2 84.76(5) . . ?
S4 Ti S2 89.10(5) . . ?
S5 Ti S2 87.07(5) . . ?
S1 Ti S2 172.73(6) . . ?
C6 S1 Ti 113.05(14) . . ?
C12 S2 Ti 112.21(14) . . ?
C18 S3 Ti 110.5(2) . . ?
C24 S4 Ti 109.6(2) . . ?
C30 S5 Ti 112.5(2) . . ?
F1 C1 C6 119.9(4) . . ?
F1 C1 C2 117.2(5) . . ?
C6 C1 C2 122.9(5) . . ?
F2 C2 C3 119.7(5) . . ?
F2 C2 C1 120.3(6) . . ?
C3 C2 C1 119.9(5) . . ?
F3 C3 C4 121.4(6) . . ?
F3 C3 C2 119.9(6) . . ?
C4 C3 C2 118.7(5) . . ?
C3 C4 F4 120.0(5) . . ?
C3 C4 C5 121.1(6) . . ?
F4 C4 C5 118.9(6) . . ?
F5 C5 C4 118.2(5) . . ?
F5 C5 C6 120.3(4) . . ?
C4 C5 C6 121.6(6) . . ?
C1 C6 C5 115.8(4) . . ?
C1 C6 S1 123.6(4) . . ?
C5 C6 S1 120.4(4) . . ?
F7 C7 C8 117.7(5) . . ?
F7 C7 C12 120.9(5) . . ?
C8 C7 C12 121.5(5) . . ?
F8 C8 C9 119.2(6) . . ?
F8 C8 C7 120.2(6) . . ?
C9 C8 C7 120.5(5) . . ?
F9 C9 C8 120.9(7) . . ?
F9 C9 C10 119.4(7) . . ?
C8 C9 C10 119.6(5) . . ?
F10 C10 C9 121.7(6) . . ?
F10 C10 C11 118.6(7) . . ?
C9 C10 C11 119.7(6) . . ?
F11 C11 C12 118.8(5) . . ?
F11 C11 C10 119.2(5) . . ?
C12 C11 C10 122.0(5) . . ?
C11 C12 C7 116.5(5) . . ?
C11 C12 S2 121.2(4) . . ?
C7 C12 S2 122.2(4) . . ?
F13 C13 C14 117.8(6) . . ?
F13 C13 C18 119.3(6) . . ?
C14 C13 C18 122.9(6) . . ?
F14 C14 C13 120.7(7) . . ?
F14 C14 C15 119.8(7) . . ?
C13 C14 C15 119.5(7) . . ?
F15 C15 C14 121.0(8) . . ?
F15 C15 C16 119.3(8) . . ?
C14 C15 C16 119.7(6) . . ?
F16 C16 C15 120.6(6) . . ?
F16 C16 C17 120.2(7) . . ?
C15 C16 C17 119.1(6) . . ?
F17 C17 C18 120.9(5) . . ?
F17 C17 C16 117.1(5) . . ?
C18 C17 C16 122.0(6) . . ?
C13 C18 C17 116.7(5) . . ?
C13 C18 S3 123.0(4) . . ?
C17 C18 S3 120.2(5) . . ?
F19 C19 C20 117.6(6) . . ?
F19 C19 C24 119.0(5) . . ?
C20 C19 C24 123.4(6) . . ?
F20 C20 C21 119.1(6) . . ?
F20 C20 C19 120.9(6) . . ?
C21 C20 C19 120.0(7) . . ?
F21 C21 C20 122.1(8) . . ?
F21 C21 C22 118.9(7) . . ?
C20 C21 C22 119.0(6) . . ?
F22 C22 C21 120.2(7) . . ?
F22 C22 C23 118.9(8) . . ?
C21 C22 C23 120.8(6) . . ?
F23 C23 C22 119.2(6) . . ?
F23 C23 C24 119.3(5) . . ?
C22 C23 C24 121.6(6) . . ?
C23 C24 C19 115.2(5) . . ?
C23 C24 S4 122.9(4) . . ?
C19 C24 S4 121.9(4) . . ?
F25 C25 C26 117.2(5) . . ?
F25 C25 C30 119.3(4) . . ?
C26 C25 C30 123.4(5) . . ?
F26 C26 C25 120.7(5) . . ?
F26 C26 C27 120.6(5) . . ?
C25 C26 C27 118.7(5) . . ?
F27 C27 C28 121.1(6) . . ?
F27 C27 C26 118.9(6) . . ?
C28 C27 C26 120.0(5) . . ?
F28 C28 C27 119.7(5) . . ?
F28 C28 C29 120.0(6) . . ?
C27 C28 C29 120.3(6) . . ?
F29 C29 C28 117.6(5) . . ?
F29 C29 C30 120.0(5) . . ?
C28 C29 C30 122.4(6) . . ?
C29 C30 C25 115.1(5) . . ?
C29 C30 S5 120.2(4) . . ?
C25 C30 S5 124.7(4) . . ?
F41 C41 C42 116.8(5) . . ?
F41 C41 C46 120.6(5) . . ?
C42 C41 C46 122.5(5) . . ?
F42 C42 C43 120.4(5) . . ?
F42 C42 C41 120.4(5) . . ?
C43 C42 C41 119.2(6) . . ?
F43 C43 C44 120.5(6) . . ?
F43 C43 C42 119.1(6) . . ?
C44 C43 C42 120.4(6) . . ?
F44 C44 C43 120.1(6) . . ?
F44 C44 C45 120.1(6) . . ?
C43 C44 C45 119.8(6) . . ?
F45 C45 C44 118.4(5) . . ?
F45 C45 C46 119.4(5) . . ?
C44 C45 C46 122.2(6) . . ?
C41 C46 C45 115.8(5) . . ?
C41 C46 S6 121.7(4) . . ?
C45 C46 S6 122.4(4) . . ?
F51 C51 C52 116.9(4) . . ?
F51 C51 C56 120.0(4) . . ?
C52 C51 C56 123.1(4) . . ?
F52 C52 C53 119.3(5) . . ?
F52 C52 C51 121.4(4) . . ?
C53 C52 C51 119.4(4) . . ?
F53 C53 C54 120.6(4) . . ?
F53 C53 C52 119.8(5) . . ?
C54 C53 C52 119.6(5) . . ?
F54 C54 C53 120.2(5) . . ?
F54 C54 C55 120.2(5) . . ?
C53 C54 C55 119.5(5) . . ?
F55 C55 C54 117.0(4) . . ?
F55 C55 C56 119.2(5) . . ?
C54 C55 C56 123.8(5) . . ?
C55 C56 C51 114.6(4) . . ?
C55 C56 S7 122.5(4) . . ?
C51 C56 S7 122.9(4) . . ?
C61 N60 C63 113.9(4) . . ?
N60 C61 C62 112.0(5) . . ?
N60 C63 C64 112.8(5) . . ?
C71 N70 C73 116.1(4) . . ?
N70 C71 C72 110.4(5) . . ?
N70 C73 C74 109.6(5) . . ?
C83 N80 C81 114.3(6) . . ?
C82 C81 N80 111.2(6) . . ?
C84 C83 N80 112.6(6) . . ?
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 S3 2.350(2) . ?
Ti S4 2.356(2) . ?
Ti S5 2.357(2) . ?
Ti S1 2.3860(13) . ?
Ti S2 2.4058(13) . ?
S1 C6 1.760(5) . ?
S2 C12 1.762(5) . ?
S3 C18 1.757(5) . ?
S4 C24 1.751(5) . ?
S5 C30 1.763(5) . ?
C1 F1 1.351(6) . ?
C1 C6 1.364(7) . ?
C1 C2 1.386(7) . ?
C2 F2 1.345(7) . ?
C2 C3 1.372(9) . ?
C3 F3 1.328(6) . ?
C3 C4 1.348(10) . ?
C4 F4 1.349(7) . ?
C4 C5 1.388(8) . ?
C5 F5 1.336(7) . ?
C5 C6 1.392(7) . ?
C7 F7 1.334(6) . ?
C7 C8 1.380(8) . ?
C7 C12 1.381(7) . ?
C8 F8 1.345(7) . ?
C8 C9 1.344(10) . ?
C9 F9 1.341(7) . ?
C9 C10 1.363(10) . ?
C10 F10 1.332(8) . ?
C10 C11 1.381(9) . ?
C11 F11 1.336(6) . ?
C11 C12 1.369(8) . ?
C13 F13 1.343(7) . ?
C13 C14 1.368(10) . ?
C13 C18 1.371(8) . ?
C14 F14 1.344(9) . ?
C14 C15 1.368(11) . ?
C15 F15 1.337(7) . ?
C15 C16 1.378(11) . ?
C16 F16 1.325(7) . ?
C16 C17 1.386(9) . ?
C17 F17 1.329(7) . ?
C17 C18 1.373(7) . ?
C19 F19 1.341(7) . ?
C19 C20 1.367(8) . ?
C19 C24 1.391(8) . ?
C20 F20 1.333(8) . ?
C20 C21 1.355(10) . ?
C21 F21 1.333(7) . ?
C21 C22 1.375(11) . ?
C22 F22 1.348(7) . ?
C22 C23 1.379(10) . ?
C23 F23 1.343(7) . ?
C23 C24 1.389(8) . ?
C25 F25 1.352(6) . ?
C25 C26 1.374(7) . ?
C25 C30 1.388(8) . ?
C26 F26 1.330(6) . ?
C26 C27 1.375(9) . ?
C27 F27 1.345(6) . ?
C27 C28 1.359(9) . ?
C28 F28 1.344(7) . ?
C28 C29 1.370(8) . ?
C29 F29 1.344(7) . ?
C29 C30 1.388(8) . ?
S6 C46 1.746(6) . ?
C41 F41 1.344(6) . ?
C41 C42 1.385(8) . ?
C41 C46 1.385(8) . ?
C42 F42 1.337(7) . ?
C42 C43 1.366(9) . ?
C43 F43 1.359(7) . ?
C43 C44 1.362(10) . ?
C44 F44 1.333(7) . ?
C44 C45 1.375(9) . ?
C45 F45 1.334(7) . ?
C45 C46 1.394(8) . ?
S7 C56 1.751(5) . ?
C51 F51 1.348(5) . ?
C51 C52 1.380(7) . ?
C51 C56 1.389(7) . ?
C52 F52 1.331(6) . ?
C52 C53 1.373(7) . ?
C53 F53 1.352(6) . ?
C53 C54 1.363(8) . ?
C54 F54 1.347(6) . ?
C54 C55 1.373(8) . ?
C55 F55 1.350(6) . ?
C55 C56 1.381(7) . ?
N60 C61 1.491(6) . ?
N60 C63 1.491(7) . ?
C61 C62 1.499(9) . ?
C63 C64 1.495(8) . ?
N70 C71 1.487(7) . ?
N70 C73 1.488(7) . ?
C71 C72 1.489(9) . ?
C73 C74 1.496(9) . ?
N80 C83 1.489(9) . ?
N80 C81 1.492(9) . ?
C81 C82 1.487(12) . ?
C83 C84 1.488(13) . ?
