#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/77/4327792.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_4327792
loop_
_publ_author_name
'Norio Nakata'
'Tomoyuki Toda'
'Tsukasa Matsuo'
'Akihiko Ishii'
_publ_section_title
;
 Titanium Complexes Supported by an [OSSO]-Type Bis(phenolato) Ligand
 Based on a trans-Cyclooctanediyl Platform: Synthesis, Structures, and
 1-Hexene Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              274
_journal_page_last               281
_journal_paper_doi               10.1021/ic2016484
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C46 H78 N2 O2 S2 Ti'
_chemical_formula_sum            'C92 H156 N4 O4 S4 Ti2'
_chemical_formula_weight         1606.24
_chemical_name_common            {C8H14[OSSO]Ti(NEt2)2}2
_chemical_name_systematic
; 
 {C8H14[OSSO]Ti(NEt2)2}2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                108.357(4)
_cell_angle_beta                 102.910(9)
_cell_angle_gamma                93.858(5)
_cell_formula_units_Z            1
_cell_length_a                   9.670(4)
_cell_length_b                   14.572(7)
_cell_length_c                   17.708(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2282.7(19)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1763
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8307
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.316
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.9309
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   numabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1605
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0203P)²+0.0045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                3732
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2016484_si_005.cif
_cod_data_source_block           complex11
_cod_original_cell_volume        2282.7(18)
_cod_database_code               4327792
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
S1 S -0.19041(19) 0.51217(12) 0.45326(11) 0.0221(6) Uani 0.724(3) 1 d P A 1
C1 C -0.2919(7) 0.4454(4) 0.4956(3) 0.0369(15) Uani 1 1 d . . .
H1 H -0.3790 0.4787 0.4961 0.044 Uiso 0.724(3) 1 calc PR A 1
H2 H -0.1956 0.4373 0.4847 0.044 Uiso 0.276(3) 1 calc PR A 2
S2 S 0.23137(17) 0.41386(10) 0.34882(9) 0.0360(4) Uani 1 1 d . . .
C2 C 0.2340(7) 0.5403(3) 0.4161(3) 0.0374(15) Uani 1 1 d . . .
H3 H 0.1295 0.5414 0.4127 0.045 Uiso 1 1 calc R . .
C3 C 0.2636(9) 0.6133(4) 0.3784(4) 0.072(3) Uani 1 1 d . . .
H4 H 0.3694 0.6304 0.3941 0.086 Uiso 1 1 calc R . .
H5 H 0.2358 0.5778 0.3183 0.086 Uiso 1 1 calc R . .
C4 C 0.2090(7) 0.7050(4) 0.3890(4) 0.0456(18) Uani 1 1 d . . .
H6 H 0.1099 0.6873 0.3532 0.055 Uiso 1 1 calc R . .
H7 H 0.2643 0.7399 0.3629 0.055 Uiso 1 1 calc R . .
C5 C 0.1993(7) 0.7797(4) 0.4639(4) 0.0478(18) Uani 1 1 d . . .
H8 H 0.1388 0.8261 0.4478 0.057 Uiso 1 1 calc R . .
H9 H 0.2966 0.8165 0.4928 0.057 Uiso 1 1 calc R . .
C6 C 0.1396(6) 0.7467(4) 0.5254(3) 0.0343(15) Uani 1 1 d . . .
H10 H 0.0714 0.6855 0.4949 0.041 Uiso 1 1 calc R . .
H11 H 0.0851 0.7969 0.5519 0.041 Uiso 1 1 calc R . .
C7 C 0.2527(6) 0.7289(4) 0.5928(3) 0.0320(14) Uani 1 1 d . . .
H12 H 0.2026 0.7032 0.6267 0.038 Uiso 1 1 calc R . .
H13 H 0.3103 0.7926 0.6291 0.038 Uiso 1 1 calc R . .
C8 C 0.3557(6) 0.6583(3) 0.5634(3) 0.0279(13) Uani 1 1 d . . .
H14 H 0.4147 0.6889 0.5362 0.033 Uiso 1 1 calc R . .
H15 H 0.4216 0.6527 0.6128 0.033 Uiso 1 1 calc R . .
C9 C -0.2918(8) 0.4977(4) 0.3552(3) 0.0492(19) Uani 1 1 d . . .
H16 H -0.2809 0.4340 0.3171 0.059 Uiso 0.724(3) 1 calc PR A 1
H17 H -0.3941 0.4954 0.3558 0.059 Uiso 0.724(3) 1 calc PR A 1
H18 H -0.2184 0.4535 0.3524 0.059 Uiso 0.276(3) 1 calc PR A 2
H19 H -0.3853 0.4587 0.3206 0.059 Uiso 0.276(3) 1 calc PR A 2
C10 C -0.2538(6) 0.5767(3) 0.3218(3) 0.0276(13) Uani 1 1 d . A .
C11 C -0.2759(5) 0.6721(3) 0.3602(3) 0.0260(13) Uani 1 1 d . . .
H20 H -0.3085 0.6858 0.4088 0.031 Uiso 1 1 calc R A .
C12 C -0.2527(5) 0.7477(3) 0.3309(3) 0.0216(12) Uani 1 1 d . A .
C13 C -0.2026(5) 0.7250(3) 0.2602(3) 0.0203(12) Uani 1 1 d . . .
H21 H -0.1858 0.7758 0.2389 0.024 Uiso 1 1 calc R A .
C14 C -0.1759(5) 0.6318(3) 0.2190(3) 0.0173(11) Uani 1 1 d . A .
C15 C -0.2056(5) 0.5564(3) 0.2500(3) 0.0204(11) Uani 1 1 d . . .
C16 C -0.2810(6) 0.8519(3) 0.3752(3) 0.0258(13) Uani 1 1 d . . .
C17 C -0.1635(7) 0.8974(4) 0.4546(4) 0.058(2) Uani 1 1 d . A .
H22 H -0.1829 0.9620 0.4850 0.088 Uiso 1 1 calc R . .
H23 H -0.0707 0.9043 0.4416 0.088 Uiso 1 1 calc R . .
H24 H -0.1608 0.8553 0.4883 0.088 Uiso 1 1 calc R . .
C18 C -0.4254(6) 0.8488(4) 0.3915(4) 0.053(2) Uani 1 1 d . A .
H25 H -0.4990 0.8198 0.3392 0.079 Uiso 1 1 calc R . .
H26 H -0.4413 0.9154 0.4193 0.079 Uiso 1 1 calc R . .
H27 H -0.4310 0.8093 0.4266 0.079 Uiso 1 1 calc R . .
C19 C -0.2749(8) 0.9190(4) 0.3244(4) 0.060(2) Uani 1 1 d . A .
H28 H -0.3520 0.8940 0.2733 0.090 Uiso 1 1 calc R . .
H29 H -0.1820 0.9209 0.3110 0.090 Uiso 1 1 calc R . .
H30 H -0.2867 0.9851 0.3562 0.090 Uiso 1 1 calc R . .
C20 C -0.1189(5) 0.6146(3) 0.1412(3) 0.0216(12) Uani 1 1 d . . .
C21 C 0.0274(5) 0.5773(4) 0.1550(3) 0.0327(14) Uani 1 1 d . A .
H31 H 0.0185 0.5202 0.1724 0.049 Uiso 1 1 calc R . .
H32 H 0.0993 0.6291 0.1977 0.049 Uiso 1 1 calc R . .
H33 H 0.0572 0.5589 0.1035 0.049 Uiso 1 1 calc R . .
C22 C -0.2254(5) 0.5420(3) 0.0660(3) 0.0244(12) Uani 1 1 d . A .
H34 H -0.2393 0.4790 0.0744 0.037 Uiso 1 1 calc R . .
H35 H -0.1882 0.5334 0.0174 0.037 Uiso 1 1 calc R . .
H36 H -0.3173 0.5668 0.0576 0.037 Uiso 1 1 calc R . .
C23 C -0.0958(6) 0.7089(3) 0.1214(3) 0.0290(13) Uani 1 1 d . A .
H37 H -0.0556 0.6956 0.0736 0.044 Uiso 1 1 calc R . .
H38 H -0.0293 0.7588 0.1689 0.044 Uiso 1 1 calc R . .
H39 H -0.1879 0.7325 0.1091 0.044 Uiso 1 1 calc R . .
O1 O -0.1864(4) 0.4622(2) 0.21009(19) 0.0231(8) Uani 1 1 d . A .
Ti1 Ti -0.27382(10) 0.33306(6) 0.15757(6) 0.0221(2) Uani 1 1 d . . .
C24 C 0.0547(5) 0.3543(3) 0.3368(3) 0.0260(13) Uani 1 1 d . . .
H40 H 0.0376 0.3651 0.3919 0.031 Uiso 1 1 calc R . .
H41 H -0.0176 0.3838 0.3065 0.031 Uiso 1 1 calc R . .
C25 C 0.0362(5) 0.2457(3) 0.2909(3) 0.0202(12) Uani 1 1 d . A .
C26 C 0.1458(5) 0.1919(3) 0.3137(3) 0.0219(12) Uani 1 1 d . . .
H42 H 0.2288 0.2250 0.3568 0.026 Uiso 1 1 calc R . .
C27 C 0.1336(5) 0.0920(3) 0.2742(3) 0.0182(11) Uani 1 1 d . . .
C28 C 0.0076(5) 0.0460(3) 0.2149(3) 0.0215(12) Uani 1 1 d . . .
H43 H -0.0036 -0.0231 0.1898 0.026 Uiso 1 1 calc R . .
C29 C -0.1033(5) 0.0938(3) 0.1895(3) 0.0211(12) Uani 1 1 d . A .
C30 C -0.0868(5) 0.1966(3) 0.2287(3) 0.0191(11) Uani 1 1 d . . .
C31 C 0.2508(5) 0.0303(3) 0.2953(3) 0.0242(12) Uani 1 1 d . . .
C32 C 0.3843(6) 0.0956(4) 0.3598(4) 0.0500(18) Uani 1 1 d . . .
H44 H 0.4226 0.1435 0.3385 0.075 Uiso 1 1 calc R . .
H45 H 0.4574 0.0550 0.3714 0.075 Uiso 1 1 calc R . .
H46 H 0.3579 0.1299 0.4106 0.075 Uiso 1 1 calc R . .
C33 C 0.1913(6) -0.0427(4) 0.3305(3) 0.0348(14) Uani 1 1 d . . .
H47 H 0.1578 -0.0073 0.3784 0.052 Uiso 1 1 calc R . .
H48 H 0.2670 -0.0792 0.3473 0.052 Uiso 1 1 calc R . .
H49 H 0.1110 -0.0883 0.2884 0.052 Uiso 1 1 calc R . .
C34 C 0.2936(6) -0.0260(4) 0.2174(3) 0.0376(15) Uani 1 1 d . . .
H50 H 0.2088 -0.0677 0.1762 0.056 Uiso 1 1 calc R . .
H51 H 0.3655 -0.0667 0.2307 0.056 Uiso 1 1 calc R . .
H52 H 0.3341 0.0204 0.1953 0.056 Uiso 1 1 calc R . .
C35 C -0.2373(6) 0.0349(4) 0.1231(3) 0.0314(14) Uani 1 1 d . . .
C36 C -0.2378(6) -0.0768(3) 0.0993(3) 0.0372(15) Uani 1 1 d . A .
H53 H -0.2232 -0.0950 0.1489 0.056 Uiso 1 1 calc R . .
H54 H -0.1603 -0.0951 0.0726 0.056 Uiso 1 1 calc R . .
H55 H -0.3301 -0.1110 0.0611 0.056 Uiso 1 1 calc R . .
C37 C -0.2463(7) 0.0591(4) 0.0432(3) 0.0529(19) Uani 1 1 d . A .
H56 H -0.3325 0.0209 0.0010 0.079 Uiso 1 1 calc R . .
H57 H -0.1611 0.0428 0.0234 0.079 Uiso 1 1 calc R . .
H58 H -0.2509 0.1290 0.0546 0.079 Uiso 1 1 calc R . .
C38 C -0.3716(6) 0.0546(4) 0.1527(4) 0.058(2) Uani 1 1 d . A .
H59 H -0.3830 0.1234 0.1626 0.087 Uiso 1 1 calc R . .
H60 H -0.3631 0.0403 0.2039 0.087 Uiso 1 1 calc R . .
H61 H -0.4553 0.0127 0.1106 0.087 Uiso 1 1 calc R . .
O2 O -0.1912(3) 0.2505(2) 0.20719(19) 0.0231(8) Uani 1 1 d . A .
N1 N -0.4663(4) 0.3267(3) 0.1592(2) 0.0244(10) Uani 1 1 d . A .
C39 C -0.5449(5) 0.3889(4) 0.1171(3) 0.0275(13) Uani 1 1 d . . .
H62 H -0.6254 0.3467 0.0714 0.033 Uiso 1 1 calc R A .
H63 H -0.4792 0.4187 0.0929 0.033 Uiso 1 1 calc R . .
C40 C -0.6048(6) 0.4708(4) 0.1738(3) 0.0340(14) Uani 1 1 d . A .
H64 H -0.6784 0.4419 0.1931 0.051 Uiso 1 1 calc R . .
H65 H -0.6471 0.5120 0.1432 0.051 Uiso 1 1 calc R . .
H66 H -0.5269 0.5106 0.2212 0.051 Uiso 1 1 calc R . .
C41 C -0.5480(6) 0.2781(3) 0.1997(3) 0.0287(13) Uani 1 1 d . . .
H67 H -0.5862 0.3281 0.2388 0.034 Uiso 1 1 calc R A .
H68 H -0.4821 0.2469 0.2320 0.034 Uiso 1 1 calc R . .
C42 C -0.6716(6) 0.2012(4) 0.1413(4) 0.0403(15) Uani 1 1 d . A .
H69 H -0.7361 0.2306 0.1076 0.061 Uiso 1 1 calc R . .
H70 H -0.7244 0.1750 0.1731 0.061 Uiso 1 1 calc R . .
H71 H -0.6344 0.1481 0.1055 0.061 Uiso 1 1 calc R . .
N2 N -0.2727(4) 0.2914(3) 0.0442(2) 0.0215(10) Uani 1 1 d . A .
C43 C -0.3947(6) 0.2496(3) -0.0272(3) 0.0275(13) Uani 1 1 d . . .
H72 H -0.4824 0.2450 -0.0077 0.033 Uiso 1 1 calc R A .
H73 H -0.3820 0.1822 -0.0574 0.033 Uiso 1 1 calc R . .
C44 C -0.4187(6) 0.3065(4) -0.0879(3) 0.0362(14) Uani 1 1 d . A .
H74 H -0.4252 0.3746 -0.0582 0.054 Uiso 1 1 calc R . .
H75 H -0.5079 0.2767 -0.1308 0.054 Uiso 1 1 calc R . .
H76 H -0.3380 0.3044 -0.1132 0.054 Uiso 1 1 calc R . .
C45 C -0.1376(5) 0.2949(3) 0.0199(3) 0.0264(13) Uani 1 1 d . . .
H77 H -0.1276 0.3512 0.0006 0.032 Uiso 1 1 calc R A .
H78 H -0.1418 0.2347 -0.0269 0.032 Uiso 1 1 calc R . .
C46 C -0.0082(6) 0.3038(4) 0.0877(3) 0.0334(14) Uani 1 1 d . A .
H79 H -0.0146 0.3538 0.1384 0.050 Uiso 1 1 calc R . .
H80 H 0.0782 0.3225 0.0726 0.050 Uiso 1 1 calc R . .
H81 H -0.0034 0.2409 0.0966 0.050 Uiso 1 1 calc R . .
S3 S -0.3024(5) 0.5484(3) 0.4600(3) 0.0196(15) Uani 0.276(3) 1 d P A 2
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'
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'
Ti Ti 0.2776 0.4457 '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'
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
C9 S1 C1 107.3(3) . .
C2 C1 C8 118.1(4) 2_566 2_566
C2 C1 S1 116.0(4) 2_566 .
C8 C1 S1 113.1(4) 2_566 .
C2 C1 S3 120.9(4) 2_566 .
C8 C1 S3 120.8(4) 2_566 .
S1 C1 S3 40.97(18) . .
C24 S2 C2 103.5(2) . .
C3 C2 C1 123.6(5) . 2_566
C3 C2 S2 112.8(4) . .
C1 C2 S2 112.5(4) 2_566 .
C4 C3 C2 127.4(5) . .
C3 C4 C5 129.7(5) . .
C4 C5 C6 117.8(5) . .
C5 C6 C7 114.8(5) . .
C6 C7 C8 116.1(4) . .
C1 C8 C7 118.4(4) 2_566 .
C10 C9 S1 115.1(5) . .
C10 C9 S3 111.6(4) . .
S1 C9 S3 41.42(19) . .
C11 C10 C15 118.4(5) . .
C11 C10 C9 119.2(4) . .
C15 C10 C9 122.2(4) . .
C12 C11 C10 123.2(4) . .
C11 C12 C13 116.7(4) . .
C11 C12 C16 121.1(4) . .
C13 C12 C16 122.2(4) . .
C12 C13 C14 123.6(4) . .
C13 C14 C15 117.5(4) . .
C13 C14 C20 119.5(4) . .
C15 C14 C20 123.0(4) . .
O1 C15 C10 119.3(4) . .
O1 C15 C14 120.1(4) . .
C10 C15 C14 120.6(4) . .
C18 C16 C17 111.3(5) . .
C18 C16 C19 107.4(5) . .
C17 C16 C19 106.6(5) . .
C18 C16 C12 110.8(4) . .
C17 C16 C12 108.4(4) . .
C19 C16 C12 112.3(4) . .
C22 C20 C23 106.4(4) . .
C22 C20 C21 110.3(4) . .
C23 C20 C21 107.3(4) . .
C22 C20 C14 110.9(4) . .
C23 C20 C14 112.0(4) . .
C21 C20 C14 109.9(4) . .
C15 O1 Ti1 145.6(3) . .
O2 Ti1 O1 112.59(15) . .
O2 Ti1 N1 108.80(16) . .
O1 Ti1 N1 108.32(15) . .
O2 Ti1 N2 110.61(15) . .
O1 Ti1 N2 110.17(16) . .
N1 Ti1 N2 106.10(18) . .
C25 C24 S2 111.8(3) . .
C30 C25 C26 119.3(4) . .
C30 C25 C24 121.9(4) . .
C26 C25 C24 118.8(5) . .
C27 C26 C25 121.2(5) . .
C28 C27 C26 117.4(4) . .
C28 C27 C31 119.3(4) . .
C26 C27 C31 123.3(5) . .
C27 C28 C29 124.4(4) . .
C28 C29 C30 117.4(5) . .
C28 C29 C35 119.5(4) . .
C30 C29 C35 123.1(4) . .
O2 C30 C25 118.2(4) . .
O2 C30 C29 121.5(4) . .
C25 C30 C29 120.3(4) . .
C34 C31 C33 109.1(4) . .
C34 C31 C32 109.3(4) . .
C33 C31 C32 108.6(5) . .
C34 C31 C27 109.7(4) . .
C33 C31 C27 109.1(4) . .
C32 C31 C27 111.1(4) . .
C38 C35 C29 110.9(4) . .
C38 C35 C36 105.8(4) . .
C29 C35 C36 112.8(4) . .
C38 C35 C37 110.6(5) . .
C29 C35 C37 110.2(5) . .
C36 C35 C37 106.3(4) . .
C30 O2 Ti1 156.1(3) . .
C41 N1 C39 115.7(4) . .
C41 N1 Ti1 131.2(3) . .
C39 N1 Ti1 112.9(3) . .
N1 C39 C40 114.2(4) . .
N1 C41 C42 114.4(4) . .
C43 N2 C45 111.4(4) . .
C43 N2 Ti1 127.6(3) . .
C45 N2 Ti1 120.9(3) . .
N2 C43 C44 115.3(4) . .
N2 C45 C46 113.6(4) . .
C9 S3 C1 103.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C9 1.732(6) .
S1 C1 1.769(6) .
C1 C2 1.481(7) 2_566
C1 C8 1.532(7) 2_566
C1 S3 1.801(6) .
S2 C24 1.800(5) .
S2 C2 1.847(5) .
C2 C3 1.467(7) .
C2 C1 1.481(7) 2_566
C3 C4 1.442(7) .
C4 C5 1.454(7) .
C5 C6 1.524(7) .
C6 C7 1.529(7) .
C7 C8 1.534(6) .
C8 C1 1.532(7) 2_566
C9 C10 1.509(7) .
C9 S3 1.798(6) .
C10 C11 1.397(6) .
C10 C15 1.403(6) .
C11 C12 1.382(6) .
C12 C13 1.394(6) .
C12 C16 1.550(6) .
C13 C14 1.397(6) .
C14 C15 1.415(6) .
C14 C20 1.549(6) .
C15 O1 1.379(5) .
C16 C18 1.488(7) .
C16 C17 1.519(7) .
C16 C19 1.529(7) .
C20 C22 1.519(7) .
C20 C23 1.536(6) .
C20 C21 1.546(6) .
O1 Ti1 1.858(3) .
Ti1 O2 1.827(3) .
Ti1 N1 1.864(4) .
Ti1 N2 1.909(4) .
C24 C25 1.511(6) .
C25 C30 1.394(7) .
C25 C26 1.421(6) .
C26 C27 1.387(6) .
C27 C28 1.382(6) .
C27 C31 1.546(6) .
C28 C29 1.386(6) .
C29 C30 1.419(6) .
C29 C35 1.527(7) .
C30 O2 1.380(5) .
C31 C34 1.529(6) .
C31 C33 1.532(7) .
C31 C32 1.538(7) .
C35 C38 1.518(7) .
C35 C36 1.546(6) .
C35 C37 1.548(7) .
N1 C41 1.461(6) .
N1 C39 1.490(6) .
C39 C40 1.537(6) .
C41 C42 1.513(7) .
N2 C43 1.454(6) .
N2 C45 1.466(6) .
C43 C44 1.540(7) .
C45 C46 1.495(7) .
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
C9 S1 C1 C2 -171.3(4) . 2_566
C9 S1 C1 C8 47.6(5) . 2_566
C9 S1 C1 S3 -63.4(3) . .
C24 S2 C2 C3 -121.8(5) . .
C24 S2 C2 C1 92.6(5) . 2_566
C1 C2 C3 C4 -71.7(10) 2_566 .
S2 C2 C3 C4 147.0(6) . .
C2 C3 C4 C5 45.8(12) . .
C3 C4 C5 C6 -46.4(10) . .
C4 C5 C6 C7 92.6(7) . .
C5 C6 C7 C8 -53.9(6) . .
C6 C7 C8 C1 -56.7(6) . 2_566
C1 S1 C9 C10 157.4(4) . .
C1 S1 C9 S3 62.6(3) . .
S1 C9 C10 C11 -65.2(6) . .
S3 C9 C10 C11 -20.0(7) . .
S1 C9 C10 C15 119.2(5) . .
S3 C9 C10 C15 164.3(5) . .
C15 C10 C11 C12 0.0(8) . .
C9 C10 C11 C12 -175.8(5) . .
C10 C11 C12 C13 -1.0(8) . .
C10 C11 C12 C16 179.1(5) . .
C11 C12 C13 C14 0.0(8) . .
C16 C12 C13 C14 179.9(5) . .
C12 C13 C14 C15 1.9(8) . .
C12 C13 C14 C20 -179.4(5) . .
C11 C10 C15 O1 -178.5(5) . .
C9 C10 C15 O1 -2.8(8) . .
C11 C10 C15 C14 2.1(8) . .
C9 C10 C15 C14 177.7(5) . .
C13 C14 C15 O1 177.6(4) . .
C20 C14 C15 O1 -1.0(7) . .
C13 C14 C15 C10 -2.9(7) . .
C20 C14 C15 C10 178.4(5) . .
C11 C12 C16 C18 -49.5(7) . .
C13 C12 C16 C18 130.7(5) . .
C11 C12 C16 C17 72.9(6) . .
C13 C12 C16 C17 -106.9(6) . .
C11 C12 C16 C19 -169.6(5) . .
C13 C12 C16 C19 10.6(7) . .
C13 C14 C20 C22 -117.3(5) . .
C15 C14 C20 C22 61.3(6) . .
C13 C14 C20 C23 1.4(6) . .
C15 C14 C20 C23 -180.0(5) . .
C13 C14 C20 C21 120.6(5) . .
C15 C14 C20 C21 -60.8(6) . .
C10 C15 O1 Ti1 59.6(8) . .
C14 C15 O1 Ti1 -121.0(5) . .
C15 O1 Ti1 O2 -120.7(5) . .
C15 O1 Ti1 N1 -0.3(6) . .
C15 O1 Ti1 N2 115.3(5) . .
C2 S2 C24 C25 -173.5(4) . .
S2 C24 C25 C30 -135.7(4) . .
S2 C24 C25 C26 46.2(6) . .
C30 C25 C26 C27 1.1(7) . .
C24 C25 C26 C27 179.3(4) . .
C25 C26 C27 C28 -3.4(7) . .
C25 C26 C27 C31 178.8(4) . .
C26 C27 C28 C29 3.5(7) . .
C31 C27 C28 C29 -178.5(4) . .
C27 C28 C29 C30 -1.4(7) . .
C27 C28 C29 C35 179.7(5) . .
C26 C25 C30 O2 -179.5(4) . .
C24 C25 C30 O2 2.3(7) . .
C26 C25 C30 C29 1.2(7) . .
C24 C25 C30 C29 -177.0(4) . .
C28 C29 C30 O2 179.6(4) . .
C35 C29 C30 O2 -1.5(7) . .
C28 C29 C30 C25 -1.1(7) . .
C35 C29 C30 C25 177.8(5) . .
C28 C27 C31 C34 56.7(6) . .
C26 C27 C31 C34 -125.5(5) . .
C28 C27 C31 C33 -62.7(6) . .
C26 C27 C31 C33 115.1(5) . .
C28 C27 C31 C32 177.6(5) . .
C26 C27 C31 C32 -4.5(7) . .
C28 C29 C35 C38 125.4(5) . .
C30 C29 C35 C38 -53.4(7) . .
C28 C29 C35 C36 6.9(7) . .
C30 C29 C35 C36 -171.9(4) . .
C28 C29 C35 C37 -111.8(5) . .
C30 C29 C35 C37 69.4(6) . .
C25 C30 O2 Ti1 77.6(8) . .
C29 C30 O2 Ti1 -103.1(8) . .
O1 Ti1 O2 C30 -73.7(8) . .
N1 Ti1 O2 C30 166.2(7) . .
N2 Ti1 O2 C30 50.1(8) . .
O2 Ti1 N1 C41 7.7(5) . .
O1 Ti1 N1 C41 -115.0(4) . .
N2 Ti1 N1 C41 126.7(4) . .
O2 Ti1 N1 C39 -177.8(3) . .
O1 Ti1 N1 C39 59.5(4) . .
N2 Ti1 N1 C39 -58.8(3) . .
C41 N1 C39 C40 57.6(6) . .
Ti1 N1 C39 C40 -117.8(4) . .
C39 N1 C41 C42 66.5(5) . .
Ti1 N1 C41 C42 -119.1(5) . .
O2 Ti1 N2 C43 109.7(4) . .
O1 Ti1 N2 C43 -125.1(4) . .
N1 Ti1 N2 C43 -8.1(4) . .
O2 Ti1 N2 C45 -67.2(4) . .
O1 Ti1 N2 C45 58.0(4) . .
N1 Ti1 N2 C45 175.0(3) . .
C45 N2 C43 C44 -61.6(5) . .
Ti1 N2 C43 C44 121.2(4) . .
C43 N2 C45 C46 -160.1(4) . .
Ti1 N2 C45 C46 17.3(5) . .
C10 C9 S3 C1 -162.7(5) . .
S1 C9 S3 C1 -58.8(3) . .
C2 C1 S3 C9 152.9(5) 2_566 .
C8 C1 S3 C9 -33.0(6) 2_566 .
S1 C1 S3 C9 57.6(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139136750
