#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031067.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_7031067
loop_
_publ_author_name
'Li, Ningbo'
'Wang, Jinying'
'Zhang, Xiaohong'
'Qiu, Renhua'
'Wang, Xie'
'Chen, Jinyang'
'Yin, Shuang-Feng'
'Xu, Xinhua'
_publ_section_title
;
 Strong Lewis acid air-stable cationic titanocene
 perfluoroalkyl(aryl)sulfonate complexes as highly efficient and
 recyclable catalysts for C-C bond forming reactions.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11696
_journal_page_last               11708
_journal_paper_doi               10.1039/c4dt00549j
_journal_volume                  43
_journal_year                    2014
_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
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.750(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3586(13)
_cell_length_b                   15.8694(16)
_cell_length_c                   12.0211(11)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.57
_cell_volume                     2593.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9551
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.422
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+3.5431P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2238
_reflns_number_total             2501
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt00549j2.cif
_cod_data_source_block           CCDC-938518
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031066--7031067.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7031067
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'
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
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
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
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_4
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
