#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/74/2017410.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017410
loop_
_publ_author_name
'Dols, Thomas S.'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Titanium complexes with sulfur-linked bis(phenolate) ligands
;
_journal_coeditor_code           SK3350
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m443
_journal_page_last               m446
_journal_paper_doi               10.1107/S0108270109042280
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ti (C18 H18 O2 S2) Cl2], 0.5C7 H8'
_chemical_formula_moiety         'C18 H18 Cl2 O2 S2 Ti, 0.5(C7 H8)'
_chemical_formula_sum            'C21.5 H22 Cl2 O2 S2 Ti'
_chemical_formula_weight         445.31
_chemical_name_systematic
;dichlorido{2,2'-[cyclohexane-1,2-diylbis(sulfanediyl)]diphenolato}titanium(IV)
toluene
 hemisolvate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.8990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7622(3)
_cell_length_b                   16.3667(4)
_cell_length_c                   14.5713(4)
_cell_measurement_reflns_used    8975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.84
_cell_measurement_theta_min      2.49
_cell_volume                     2227.60(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            179195
_diffrn_reflns_theta_full        47.79
_diffrn_reflns_theta_max         47.79
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON in MULABS; Spek, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         20925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                13853
_reflns_number_total             20925
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3350.cif
_cod_data_source_block           IIb
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21.5 H22 Cl2 O2 S2 Ti1'
_cod_database_code               2017410
_cod_database_fobs_code          2017410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.041197(12) 0.286190(7) 0.156257(8) 0.01464(2) Uani d . 1 . .
S S1 -0.118760(18) 0.378771(11) 0.230720(11) 0.01575(3) Uani d . 1 . .
S S2 0.138962(17) 0.429596(10) 0.130125(11) 0.01455(3) Uani d . 1 . .
Cl Cl1 0.18707(2) 0.233422(13) 0.076972(14) 0.02423(4) Uani d . 1 . .
Cl Cl2 -0.06435(2) 0.179752(11) 0.206305(14) 0.02203(4) Uani d . 1 . .
O O1 -0.11228(5) 0.31199(3) 0.04852(3) 0.01663(8) Uani d . 1 . .
O O2 0.18164(5) 0.30299(3) 0.27280(4) 0.01707(9) Uani d . 1 . .
C C1 -0.24227(7) 0.34235(5) 0.04379(5) 0.01745(11) Uani d . 1 . .
C C2 -0.26617(7) 0.37672(5) 0.12607(5) 0.01907(12) Uani d . 1 . .
C C3 -0.40278(9) 0.40227(6) 0.12514(6) 0.02968(18) Uani d . 1 . .
H H3 -0.4192 0.4235 0.1817 0.036 Uiso calc R 1 . .
C C4 -0.51458(9) 0.39651(8) 0.04111(7) 0.0389(2) Uani d . 1 . .
H H4 -0.6077 0.4145 0.0397 0.047 Uiso calc R 1 . .
C C5 -0.49008(9) 0.36432(7) -0.04116(7) 0.0361(2) Uani d . 1 . .
H H5 -0.5671 0.3608 -0.0985 0.043 Uiso calc R 1 . .
C C6 -0.35504(8) 0.33733(6) -0.04088(5) 0.02439(15) Uani d . 1 . .
H H6 -0.3396 0.3157 -0.0976 0.029 Uiso calc R 1 . .
C C7 -0.04673(7) 0.48290(4) 0.23326(5) 0.01496(10) Uani d . 1 . .
H H7 0.0386 0.4865 0.2911 0.018 Uiso calc R 1 . .
C C8 0.00470(7) 0.50249(4) 0.14639(5) 0.01525(10) Uani d . 1 . .
H H8 -0.0803 0.4985 0.0883 0.018 Uiso calc R 1 . .
C C9 0.06174(8) 0.59004(5) 0.15029(6) 0.02065(12) Uani d . 1 . .
H H9A 0.1493 0.5954 0.2051 0.025 Uiso calc R 1 . .
H H9B 0.0875 0.6019 0.0908 0.025 Uiso calc R 1 . .
C C10 -0.04993(10) 0.65164(5) 0.16116(7) 0.02612(15) Uani d . 1 . .
H H10A -0.0098 0.7075 0.1655 0.031 Uiso calc R 1 . .
H H10B -0.1350 0.6492 0.1042 0.031 Uiso calc R 1 . .
C C11 -0.09385(10) 0.63286(5) 0.25107(7) 0.02543(15) Uani d . 1 . .
H H11B -0.1667 0.6729 0.2573 0.031 Uiso calc R 1 . .
H H11A -0.0096 0.6379 0.3083 0.031 Uiso calc R 1 . .
C C12 -0.15506(8) 0.54645(5) 0.24612(6) 0.02106(13) Uani d . 1 . .
H H12B -0.2435 0.5427 0.1917 0.025 Uiso calc R 1 . .
H H12A -0.1804 0.5347 0.3058 0.025 Uiso calc R 1 . .
C C13 0.27574(7) 0.43012(4) 0.24071(5) 0.01487(10) Uani d . 1 . .
C C14 0.27983(7) 0.36233(4) 0.30054(5) 0.01440(10) Uani d . 1 . .
C C15 0.38773(7) 0.35644(4) 0.38758(5) 0.01746(11) Uani d . 1 . .
H H15 0.3911 0.3110 0.4288 0.021 Uiso calc R 1 . .
C C16 0.48990(8) 0.41767(5) 0.41316(6) 0.02184(13) Uani d . 1 . .
H H16 0.5634 0.4139 0.4723 0.026 Uiso calc R 1 . .
C C17 0.48676(8) 0.48460(5) 0.35371(6) 0.02361(14) Uani d . 1 . .
H H17 0.5574 0.5261 0.3726 0.028 Uiso calc R 1 . .
C C18 0.38027(7) 0.49079(4) 0.26669(5) 0.01908(12) Uani d . 1 . .
H H18 0.3787 0.5359 0.2253 0.023 Uiso calc R 1 . .
C C19 0.0738(2) 0.35039(13) 0.48981(13) 0.0330(4) Uani d P 0.50 A -1
H H19A 0.0945 0.3427 0.4285 0.050 Uiso calc PR 0.50 A -1
H H19B -0.0017 0.3124 0.4940 0.050 Uiso calc PR 0.50 A -1
H H19C 0.1606 0.3398 0.5426 0.050 Uiso calc PR 0.50 A -1
C C20 0.02500(17) 0.43645(11) 0.49653(11) 0.0205(3) Uani d P 0.50 A -1
C C21 0.1140(2) 0.50270(16) 0.49496(13) 0.0279(3) Uani d P 0.50 A -1
H H21 0.2060 0.4935 0.4869 0.033 Uiso calc PR 0.50 A -1
C C22 0.0700(3) 0.58138(15) 0.50497(14) 0.0376(5) Uani d P 0.50 A -1
H H22 0.1330 0.6257 0.5054 0.045 Uiso calc PR 0.50 A -1
C C23 -0.0653(3) 0.59670(12) 0.51447(13) 0.0350(4) Uani d P 0.50 A -1
H H23 -0.0956 0.6511 0.5203 0.042 Uiso calc PR 0.50 A -1
C C24 -0.1555(2) 0.53149(12) 0.51528(12) 0.0269(3) Uani d P 0.50 A -1
H H24 -0.2483 0.5409 0.5218 0.032 Uiso calc PR 0.50 A -1
C C25 -0.10965(17) 0.45266(13) 0.50657(12) 0.0197(3) Uani d P 0.50 A -1
H H25 -0.1720 0.4083 0.5075 0.024 Uiso calc PR 0.50 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ti1 O1 . . 157.61(2) ?
O2 Ti1 Cl1 . . 96.689(18) ?
O1 Ti1 Cl1 . . 97.320(17) ?
O2 Ti1 Cl2 . . 95.948(17) ?
O1 Ti1 Cl2 . . 96.654(18) ?
Cl1 Ti1 Cl2 . . 106.674(9) ?
O2 Ti1 S2 . . 78.271(17) ?
O1 Ti1 S2 . . 84.964(18) ?
Cl1 Ti1 S2 . . 87.553(8) ?
Cl2 Ti1 S2 . . 165.282(8) ?
O2 Ti1 S1 . . 84.656(18) ?
O1 Ti1 S1 . . 77.861(16) ?
Cl1 Ti1 S1 . . 167.027(9) ?
Cl2 Ti1 S1 . . 85.957(8) ?
S2 Ti1 S1 . . 80.068(6) ?
C2 S1 C7 . . 104.22(3) ?
C2 S1 Ti1 . . 93.75(2) ?
C7 S1 Ti1 . . 105.85(2) ?
C13 S2 C8 . . 104.90(3) ?
C13 S2 Ti1 . . 94.75(2) ?
C8 S2 Ti1 . . 105.12(2) ?
C1 O1 Ti1 . . 129.62(4) ?
C14 O2 Ti1 . . 130.70(4) ?
O1 C1 C6 . . 120.85(6) ?
O1 C1 C2 . . 119.51(6) ?
C6 C1 C2 . . 119.60(6) ?
C3 C2 C1 . . 120.53(7) ?
C3 C2 S1 . . 122.66(6) ?
C1 C2 S1 . . 116.66(5) ?
C4 C3 C2 . . 119.57(8) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C3 C4 C5 . . 119.86(8) ?
C3 C4 H4 . . 120.1 ?
C5 C4 H4 . . 120.1 ?
C6 C5 C4 . . 121.21(8) ?
C6 C5 H5 . . 119.4 ?
C4 C5 H5 . . 119.4 ?
C5 C6 C1 . . 119.17(7) ?
C5 C6 H6 . . 120.4 ?
C1 C6 H6 . . 120.4 ?
C8 C7 C12 . . 111.35(5) ?
C8 C7 S1 . . 113.20(5) ?
C12 C7 S1 . . 110.96(5) ?
C8 C7 H7 . . 107.0 ?
C12 C7 H7 . . 107.0 ?
S1 C7 H7 . . 107.0 ?
C7 C8 C9 . . 111.68(6) ?
C7 C8 S2 . . 112.94(4) ?
C9 C8 S2 . . 110.29(5) ?
C7 C8 H8 . . 107.2 ?
C9 C8 H8 . . 107.2 ?
S2 C8 H8 . . 107.2 ?
C10 C9 C8 . . 111.02(6) ?
C10 C9 H9A . . 109.4 ?
C8 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C8 C9 H9B . . 109.4 ?
H9A C9 H9B . . 108.0 ?
C11 C10 C9 . . 110.12(6) ?
C11 C10 H10A . . 109.6 ?
C9 C10 H10A . . 109.6 ?
C11 C10 H10B . . 109.6 ?
C9 C10 H10B . . 109.6 ?
H10A C10 H10B . . 108.2 ?
C10 C11 C12 . . 110.48(7) ?
C10 C11 H11B . . 109.6 ?
C12 C11 H11B . . 109.6 ?
C10 C11 H11A . . 109.6 ?
C12 C11 H11A . . 109.6 ?
H11B C11 H11A . . 108.1 ?
C11 C12 C7 . . 111.05(6) ?
C11 C12 H12B . . 109.4 ?
C7 C12 H12B . . 109.4 ?
C11 C12 H12A . . 109.4 ?
C7 C12 H12A . . 109.4 ?
H12B C12 H12A . . 108.0 ?
C18 C13 C14 . . 120.48(6) ?
C18 C13 S2 . . 123.34(5) ?
C14 C13 S2 . . 116.07(5) ?
O2 C14 C15 . . 120.52(6) ?
O2 C14 C13 . . 119.73(6) ?
C15 C14 C13 . . 119.74(6) ?
C16 C15 C14 . . 119.21(6) ?
C16 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C15 C16 C17 . . 121.19(6) ?
C15 C16 H16 . . 119.4 ?
C17 C16 H16 . . 119.4 ?
C18 C17 C16 . . 120.04(7) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C13 . . 119.32(7) ?
C17 C18 H18 . . 120.3 ?
C13 C18 H18 . . 120.3 ?
C25 C20 C21 . . 117.82(17) ?
C25 C20 C19 . . 120.97(18) ?
C21 C20 C19 . . 121.20(18) ?
C22 C21 C20 . . 120.65(19) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 120.88(18) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C24 C23 C22 . . 119.1(2) ?
C24 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C25 C24 C23 . . 119.62(19) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C20 . . 121.93(18) ?
C24 C25 H25 . . 119.0 ?
C20 C25 H25 . . 119.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 O2 . 1.8670(5) ?
Ti1 O1 . 1.8763(5) ?
Ti1 Cl1 . 2.2506(2) ?
Ti1 Cl2 . 2.2506(2) ?
Ti1 S2 . 2.6031(2) ?
Ti1 S1 . 2.6261(2) ?
S1 C2 . 1.7668(7) ?
S1 C7 . 1.8400(7) ?
S2 C13 . 1.7688(6) ?
S2 C8 . 1.8379(7) ?
O1 C1 . 1.3457(8) ?
O2 C14 . 1.3416(8) ?
C1 C6 . 1.3969(10) ?
C1 C2 . 1.4040(10) ?
C2 C3 . 1.3939(11) ?
C3 C4 . 1.3865(13) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.3924(14) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.3892(11) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 C8 . 1.5253(9) ?
C7 C12 . 1.5331(10) ?
C7 H7 . 1.0000 ?
C8 C9 . 1.5324(10) ?
C8 H8 . 1.0000 ?
C9 C10 . 1.5265(11) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.5235(12) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.5288(12) ?
C11 H11B . 0.9900 ?
C11 H11A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 H12A . 0.9900 ?
C13 C18 . 1.3951(10) ?
C13 C14 . 1.4045(9) ?
C14 C15 . 1.3967(9) ?
C15 C16 . 1.3864(10) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.3912(11) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.3902(10) ?
C17 H17 . 0.9500 ?
C18 H18 . 0.9500 ?
C19 C20 . 1.499(3) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C25 . 1.390(2) ?
C20 C21 . 1.394(3) ?
C21 C22 . 1.379(4) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.391(4) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.386(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.383(3) ?
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Ti1 S1 C2 . . . . 177.38(3) ?
O1 Ti1 S1 C2 . . . . 11.46(3) ?
Cl1 Ti1 S1 C2 . . . . 80.78(4) ?
Cl2 Ti1 S1 C2 . . . . -86.25(3) ?
S2 Ti1 S1 C2 . . . . 98.39(3) ?
O2 Ti1 S1 C7 . . . . 71.46(3) ?
O1 Ti1 S1 C7 . . . . -94.47(3) ?
Cl1 Ti1 S1 C7 . . . . -25.15(4) ?
Cl2 Ti1 S1 C7 . . . . 167.83(2) ?
S2 Ti1 S1 C7 . . . . -7.54(2) ?
O2 Ti1 S2 C13 . . . . 4.46(3) ?
O1 Ti1 S2 C13 . . . . 169.53(3) ?
Cl1 Ti1 S2 C13 . . . . -92.90(2) ?
Cl2 Ti1 S2 C13 . . . . 72.50(4) ?
S1 Ti1 S2 C13 . . . . 91.00(2) ?
O2 Ti1 S2 C8 . . . . -102.39(3) ?
O1 Ti1 S2 C8 . . . . 62.69(3) ?
Cl1 Ti1 S2 C8 . . . . 160.26(2) ?
Cl2 Ti1 S2 C8 . . . . -34.35(4) ?
S1 Ti1 S2 C8 . . . . -15.84(2) ?
O2 Ti1 O1 C1 . . . . -55.74(10) ?
Cl1 Ti1 O1 C1 . . . . 175.94(6) ?
Cl2 Ti1 O1 C1 . . . . 68.11(6) ?
S2 Ti1 O1 C1 . . . . -97.19(6) ?
S1 Ti1 O1 C1 . . . . -16.29(6) ?
O1 Ti1 O2 C14 . . . . -49.66(10) ?
Cl1 Ti1 O2 C14 . . . . 78.76(6) ?
Cl2 Ti1 O2 C14 . . . . -173.62(6) ?
S2 Ti1 O2 C14 . . . . -7.33(6) ?
S1 Ti1 O2 C14 . . . . -88.26(6) ?
Ti1 O1 C1 C6 . . . . -162.71(6) ?
Ti1 O1 C1 C2 . . . . 14.88(10) ?
O1 C1 C2 C3 . . . . -174.58(8) ?
C6 C1 C2 C3 . . . . 3.04(12) ?
O1 C1 C2 S1 . . . . 1.11(10) ?
C6 C1 C2 S1 . . . . 178.73(6) ?
C7 S1 C2 C3 . . . . -86.40(8) ?
Ti1 S1 C2 C3 . . . . 166.20(7) ?
C7 S1 C2 C1 . . . . 98.01(6) ?
Ti1 S1 C2 C1 . . . . -9.38(6) ?
C1 C2 C3 C4 . . . . -2.50(14) ?
S1 C2 C3 C4 . . . . -177.92(9) ?
C2 C3 C4 C5 . . . . 0.86(17) ?
C3 C4 C5 C6 . . . . 0.24(19) ?
C4 C5 C6 C1 . . . . 0.30(17) ?
O1 C1 C6 C5 . . . . 175.66(9) ?
C2 C1 C6 C5 . . . . -1.92(13) ?
C2 S1 C7 C8 . . . . -61.36(5) ?
Ti1 S1 C7 C8 . . . . 36.81(5) ?
C2 S1 C7 C12 . . . . 64.67(5) ?
Ti1 S1 C7 C12 . . . . 162.84(4) ?
C12 C7 C8 C9 . . . . 53.30(7) ?
S1 C7 C8 C9 . . . . 179.13(5) ?
C12 C7 C8 S2 . . . . 178.29(5) ?
S1 C7 C8 S2 . . . . -55.89(6) ?
C13 S2 C8 C7 . . . . -54.89(5) ?
Ti1 S2 C8 C7 . . . . 44.36(5) ?
C13 S2 C8 C9 . . . . 70.85(5) ?
Ti1 S2 C8 C9 . . . . 170.10(4) ?
C7 C8 C9 C10 . . . . -55.03(8) ?
S2 C8 C9 C10 . . . . 178.52(5) ?
C8 C9 C10 C11 . . . . 57.56(9) ?
C9 C10 C11 C12 . . . . -58.84(9) ?
C10 C11 C12 C7 . . . . 57.44(9) ?
C8 C7 C12 C11 . . . . -54.53(8) ?
S1 C7 C12 C11 . . . . 178.41(5) ?
C8 S2 C13 C18 . . . . -79.62(7) ?
Ti1 S2 C13 C18 . . . . 173.35(6) ?
C8 S2 C13 C14 . . . . 104.16(5) ?
Ti1 S2 C13 C14 . . . . -2.88(5) ?
Ti1 O2 C14 C15 . . . . -171.11(5) ?
Ti1 O2 C14 C13 . . . . 7.63(10) ?
C18 C13 C14 O2 . . . . -177.47(6) ?
S2 C13 C14 O2 . . . . -1.13(8) ?
C18 C13 C14 C15 . . . . 1.28(10) ?
S2 C13 C14 C15 . . . . 177.61(5) ?
O2 C14 C15 C16 . . . . 178.32(7) ?
C13 C14 C15 C16 . . . . -0.42(10) ?
C14 C15 C16 C17 . . . . -0.06(12) ?
C15 C16 C17 C18 . . . . -0.30(13) ?
C16 C17 C18 C13 . . . . 1.14(12) ?
C14 C13 C18 C17 . . . . -1.63(11) ?
S2 C13 C18 C17 . . . . -177.69(6) ?
C25 C20 C21 C22 . . . . 1.2(2) ?
C19 C20 C21 C22 . . . . -177.44(16) ?
C20 C21 C22 C23 . . . . -1.6(3) ?
C21 C22 C23 C24 . . . . 1.0(3) ?
C22 C23 C24 C25 . . . . -0.1(3) ?
C23 C24 C25 C20 . . . . -0.3(3) ?
C21 C20 C25 C24 . . . . -0.3(2) ?
C19 C20 C25 C24 . . . . 178.37(16) ?
