#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302872.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_4302872
loop_
_publ_author_name
'Geert-Jan M. Meppelder'
'Hong-Tao Fan'
'Thomas P. Spaniol'
'Jun Okuda'
_publ_contact_author
;       Jun Okuda
        Institute of Inorganic Chemistry
        RWTH Aachen University
        Landoltweg 1
        D-52074 Aachen
        Germany
;
_publ_contact_author_email       jun.okuda@ac.rwth-aachen.de
_publ_contact_author_fax         '+49 241 80 92644'
_publ_contact_author_phone       '+49 241 80 94645'
_publ_section_title
;
Synthesis, Structure, and Olefin Polymerization Activity of Titanium
Complexes Bearing Asymmetric Tetradentate [OSNO]-Type Bis(phenolato) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7378
_journal_page_last               7388
_journal_paper_doi               10.1021/ic900903b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H51 Cl2 N O2 S Ti'
_chemical_formula_sum            'C34 H51 Cl2 N O2 S Ti'
_chemical_formula_weight         656.62
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.390(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.406(2)
_cell_length_b                   14.6793(18)
_cell_length_c                   15.8086(19)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      2.60
_cell_volume                     3633.1(8)
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_collection       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare et al, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.1408
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31333
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9907
_exptl_absorpt_correction_T_min  0.9246
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0737
_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)+(0.0817P)²+0.9753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                3988
_reflns_number_total             5850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900903b_si_002_1.cif
_cod_data_source_block           5b
_cod_database_code               4302872
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_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
Ti Ti 0.14176(6) 0.13840(6) 0.10460(6) 0.0198(3) Uani 1 1 d . . .
S S 0.07109(8) 0.28987(9) 0.03496(8) 0.0210(4) Uani 1 1 d . . .
O1 O 0.2303(2) 0.1998(2) 0.0789(2) 0.0209(8) Uani 1 1 d . . .
O2 O 0.1877(2) 0.0252(2) 0.1000(2) 0.0206(8) Uani 1 1 d . . .
N N 0.0991(3) 0.1047(3) -0.0412(3) 0.0189(10) Uani 1 1 d . . .
H1 H 0.055(3) 0.068(3) -0.045(3) 0.023 Uiso 1 1 d . . .
Cl1 Cl 0.00118(9) 0.10011(9) 0.09834(9) 0.0269(4) Uani 1 1 d . . .
Cl2 Cl 0.18120(9) 0.18189(10) 0.24953(8) 0.0313(4) Uani 1 1 d . . .
C1 C 0.2390(3) 0.2843(3) 0.0484(3) 0.0190(12) Uani 1 1 d . . .
C2 C 0.1646(3) 0.3374(3) 0.0192(3) 0.0200(12) Uani 1 1 d . . .
C3 C 0.1673(3) 0.4250(3) -0.0133(3) 0.0227(13) Uani 1 1 d . . .
H3 H 0.1167 0.4606 -0.0317 0.027 Uiso 1 1 calc R . .
C4 C 0.2438(3) 0.4604(3) -0.0188(3) 0.0218(13) Uani 1 1 d . . .
C5 C 0.3167(3) 0.4054(3) 0.0100(3) 0.0213(12) Uani 1 1 d . . .
H5 H 0.3691 0.4296 0.0060 0.026 Uiso 1 1 calc R . .
C6 C 0.3175(3) 0.3181(4) 0.0441(3) 0.0214(13) Uani 1 1 d . . .
C7 C 0.2458(4) 0.5550(4) -0.0582(3) 0.0273(14) Uani 1 1 d . . .
C8 C 0.1993(4) 0.5510(4) -0.1590(4) 0.0377(16) Uani 1 1 d . . .
H8A H 0.1985 0.6119 -0.1847 0.057 Uiso 1 1 calc R . .
H8B H 0.1405 0.5298 -0.1688 0.057 Uiso 1 1 calc R . .
H8C H 0.2294 0.5089 -0.1874 0.057 Uiso 1 1 calc R . .
C9 C 0.3379(4) 0.5892(4) -0.0445(5) 0.058(2) Uani 1 1 d . . .
H9A H 0.3691 0.5889 0.0189 0.088 Uiso 1 1 calc R . .
H9B H 0.3363 0.6513 -0.0677 0.088 Uiso 1 1 calc R . .
H9C H 0.3667 0.5490 -0.0760 0.088 Uiso 1 1 calc R . .
C10 C 0.2004(4) 0.6240(4) -0.0149(4) 0.0414(17) Uani 1 1 d . . .
H10A H 0.2292 0.6262 0.0491 0.062 Uiso 1 1 calc R . .
H10B H 0.1408 0.6055 -0.0254 0.062 Uiso 1 1 calc R . .
H10C H 0.2022 0.6845 -0.0406 0.062 Uiso 1 1 calc R . .
C11 C 0.3992(3) 0.2620(4) 0.0769(4) 0.0291(14) Uani 1 1 d . . .
C12 C 0.4779(4) 0.3149(4) 0.0704(5) 0.0491(18) Uani 1 1 d . . .
H12A H 0.4723 0.3273 0.0080 0.074 Uiso 1 1 calc R . .
H12B H 0.5294 0.2786 0.0965 0.074 Uiso 1 1 calc R . .
H12C H 0.4821 0.3726 0.1026 0.074 Uiso 1 1 calc R . .
C13 C 0.4168(4) 0.2352(4) 0.1746(4) 0.0437(17) Uani 1 1 d . . .
H13A H 0.4254 0.2903 0.2112 0.066 Uiso 1 1 calc R . .
H13B H 0.4681 0.1971 0.1932 0.066 Uiso 1 1 calc R . .
H13C H 0.3679 0.2011 0.1817 0.066 Uiso 1 1 calc R . .
C14 C 0.3905(4) 0.1755(4) 0.0189(4) 0.0375(16) Uani 1 1 d . . .
H14A H 0.3421 0.1392 0.0239 0.056 Uiso 1 1 calc R . .
H14B H 0.4430 0.1394 0.0392 0.056 Uiso 1 1 calc R . .
H14C H 0.3809 0.1932 -0.0431 0.056 Uiso 1 1 calc R . .
C15 C 0.0127(3) 0.2454(4) -0.0751(3) 0.0207(12) Uani 1 1 d . . .
H15 H -0.0384 0.2127 -0.0682 0.025 Uiso 1 1 calc R . .
C16 C 0.0642(3) 0.1748(3) -0.1103(3) 0.0199(12) Uani 1 1 d . . .
H16 H 0.1128 0.2065 -0.1238 0.024 Uiso 1 1 calc R . .
C17 C 0.0056(3) 0.1358(4) -0.1952(3) 0.0253(13) Uani 1 1 d . . .
H17A H -0.0430 0.1048 -0.1824 0.030 Uiso 1 1 calc R . .
H17B H 0.0371 0.0898 -0.2190 0.030 Uiso 1 1 calc R . .
C18 C -0.0287(3) 0.2103(4) -0.2654(3) 0.0271(14) Uani 1 1 d . . .
H18A H 0.0196 0.2393 -0.2806 0.032 Uiso 1 1 calc R . .
H18B H -0.0669 0.1825 -0.3199 0.032 Uiso 1 1 calc R . .
C19 C -0.0775(4) 0.2821(4) -0.2309(4) 0.0311(14) Uani 1 1 d . . .
H19A H -0.1297 0.2547 -0.2226 0.037 Uiso 1 1 calc R . .
H19B H -0.0951 0.3319 -0.2748 0.037 Uiso 1 1 calc R . .
C20 C -0.0210(3) 0.3213(4) -0.1413(3) 0.0247(13) Uani 1 1 d . . .
H20A H 0.0275 0.3553 -0.1511 0.030 Uiso 1 1 calc R . .
H20B H -0.0550 0.3643 -0.1173 0.030 Uiso 1 1 calc R . .
C21 C 0.1721(3) 0.0509(3) -0.0502(3) 0.0185(12) Uani 1 1 d . . .
C22 C 0.2142(3) 0.0050(3) 0.0273(3) 0.0192(12) Uani 1 1 d . . .
C23 C 0.2815(3) -0.0545(3) 0.0319(3) 0.0186(12) Uani 1 1 d . . .
C24 C 0.3068(3) -0.0598(3) -0.0450(3) 0.0239(13) Uani 1 1 d . . .
H24 H 0.3525 -0.0996 -0.0448 0.029 Uiso 1 1 calc R . .
C25 C 0.2689(3) -0.0104(4) -0.1219(3) 0.0229(13) Uani 1 1 d . . .
C26 C 0.1991(3) 0.0450(3) -0.1245(3) 0.0204(12) Uani 1 1 d . . .
H26 H 0.1707 0.0780 -0.1767 0.024 Uiso 1 1 calc R . .
C27 C 0.3261(4) -0.1062(4) 0.1163(3) 0.0271(13) Uani 1 1 d . . .
C28 C 0.3719(4) -0.0374(4) 0.1897(3) 0.0348(15) Uani 1 1 d . . .
H28A H 0.3296 0.0038 0.2017 0.052 Uiso 1 1 calc R . .
H28B H 0.4133 -0.0019 0.1698 0.052 Uiso 1 1 calc R . .
H28C H 0.4016 -0.0706 0.2440 0.052 Uiso 1 1 calc R . .
C29 C 0.3940(4) -0.1721(4) 0.1033(4) 0.0428(17) Uani 1 1 d . . .
H29A H 0.4209 -0.2043 0.1589 0.064 Uiso 1 1 calc R . .
H29B H 0.4375 -0.1377 0.0856 0.064 Uiso 1 1 calc R . .
H29C H 0.3670 -0.2163 0.0569 0.064 Uiso 1 1 calc R . .
C30 C 0.2613(4) -0.1614(4) 0.1465(4) 0.0344(15) Uani 1 1 d . . .
H30A H 0.2345 -0.2066 0.1011 0.052 Uiso 1 1 calc R . .
H30B H 0.2174 -0.1206 0.1557 0.052 Uiso 1 1 calc R . .
H30C H 0.2903 -0.1926 0.2022 0.052 Uiso 1 1 calc R . .
C31 C 0.3038(3) -0.0172(4) -0.2022(3) 0.0248(13) Uani 1 1 d . . .
C32 C 0.2472(5) 0.0323(6) -0.2831(4) 0.065(2) Uani 1 1 d . . .
H32A H 0.2411 0.0962 -0.2680 0.097 Uiso 1 1 calc R . .
H32B H 0.1908 0.0034 -0.3021 0.097 Uiso 1 1 calc R . .
H32C H 0.2733 0.0292 -0.3313 0.097 Uiso 1 1 calc R . .
C33 C 0.3114(5) -0.1162(4) -0.2273(4) 0.059(2) Uani 1 1 d . . .
H33A H 0.3322 -0.1189 -0.2793 0.088 Uiso 1 1 calc R . .
H33B H 0.2552 -0.1455 -0.2413 0.088 Uiso 1 1 calc R . .
H33C H 0.3516 -0.1480 -0.1776 0.088 Uiso 1 1 calc R . .
C34 C 0.3950(4) 0.0243(5) -0.1749(4) 0.060(2) Uani 1 1 d . . .
H34A H 0.4310 -0.0079 -0.1227 0.089 Uiso 1 1 calc R . .
H34B H 0.3920 0.0890 -0.1607 0.089 Uiso 1 1 calc R . .
H34C H 0.4196 0.0180 -0.2240 0.089 Uiso 1 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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
O2 Ti O1 94.22(15) . . ?
O2 Ti N 76.50(15) . . ?
O1 Ti N 84.70(15) . . ?
O2 Ti Cl2 107.27(11) . . ?
O1 Ti Cl2 94.49(11) . . ?
N Ti Cl2 176.20(12) . . ?
O2 Ti Cl1 101.03(12) . . ?
O1 Ti Cl1 158.65(12) . . ?
N Ti Cl1 84.43(12) . . ?
Cl2 Ti Cl1 95.14(6) . . ?
O2 Ti S 153.60(11) . . ?
O1 Ti S 76.76(11) . . ?
N Ti S 77.98(11) . . ?
Cl2 Ti S 98.23(6) . . ?
Cl1 Ti S 83.02(5) . . ?
C2 S C15 103.6(2) . . ?
C2 S Ti 95.79(17) . . ?
C15 S Ti 97.91(17) . . ?
C1 O1 Ti 134.0(3) . . ?
C22 O2 Ti 117.6(3) . . ?
C21 N C16 116.4(4) . . ?
C21 N Ti 101.7(3) . . ?
C16 N Ti 122.2(3) . . ?
C21 N H1 109(3) . . ?
C16 N H1 104(3) . . ?
Ti N H1 102(3) . . ?
O1 C1 C6 122.5(5) . . ?
O1 C1 C2 116.9(4) . . ?
C6 C1 C2 120.6(5) . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 S 122.7(4) . . ?
C1 C2 S 116.1(4) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 C7 119.8(5) . . ?
C5 C4 C7 122.4(5) . . ?
C6 C5 C4 124.5(5) . . ?
C6 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C11 122.4(5) . . ?
C1 C6 C11 121.4(5) . . ?
C4 C7 C10 110.2(4) . . ?
C4 C7 C9 112.2(5) . . ?
C10 C7 C9 107.9(5) . . ?
C4 C7 C8 108.8(4) . . ?
C10 C7 C8 109.2(5) . . ?
C9 C7 C8 108.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 112.1(5) . . ?
C6 C11 C13 111.2(4) . . ?
C12 C11 C13 106.7(5) . . ?
C6 C11 C14 109.0(4) . . ?
C12 C11 C14 107.9(5) . . ?
C13 C11 C14 110.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 111.8(4) . . ?
C20 C15 S 111.8(4) . . ?
C16 C15 S 113.2(3) . . ?
C20 C15 H15 106.5 . . ?
C16 C15 H15 106.5 . . ?
S C15 H15 106.5 . . ?
N C16 C17 113.1(4) . . ?
N C16 C15 109.4(4) . . ?
C17 C16 C15 107.7(4) . . ?
N C16 H16 108.8 . . ?
C17 C16 H16 108.8 . . ?
C15 C16 H16 108.8 . . ?
C16 C17 C18 111.6(4) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 110.6(4) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 110.4(4) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C15 C20 C19 110.6(4) . . ?
C15 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C26 C21 C22 121.3(5) . . ?
C26 C21 N 126.4(5) . . ?
C22 C21 N 112.2(4) . . ?
O2 C22 C21 115.7(4) . . ?
O2 C22 C23 122.3(4) . . ?
C21 C22 C23 121.9(4) . . ?
C22 C23 C24 115.2(5) . . ?
C22 C23 C27 121.6(4) . . ?
C24 C23 C27 123.1(5) . . ?
C25 C24 C23 123.9(5) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 C31 120.4(5) . . ?
C26 C25 C31 121.0(5) . . ?
C21 C26 C25 118.8(5) . . ?
C21 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C23 C27 C30 110.1(5) . . ?
C23 C27 C29 112.0(4) . . ?
C30 C27 C29 108.0(5) . . ?
C23 C27 C28 109.3(4) . . ?
C30 C27 C28 109.9(4) . . ?
C29 C27 C28 107.6(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 108.3(5) . . ?
C32 C31 C25 112.2(5) . . ?
C33 C31 C25 110.8(4) . . ?
C32 C31 C34 110.0(5) . . ?
C33 C31 C34 107.4(5) . . ?
C25 C31 C34 108.0(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 O2 1.834(3) . ?
Ti O1 1.855(3) . ?
Ti N 2.254(4) . ?
Ti Cl2 2.2781(16) . ?
Ti Cl1 2.3470(16) . ?
Ti S 2.5956(16) . ?
S C2 1.770(5) . ?
S C15 1.837(5) . ?
O1 C1 1.354(5) . ?
O2 C22 1.378(5) . ?
N C21 1.476(6) . ?
N C16 1.486(6) . ?
N H1 0.88(5) . ?
C1 C6 1.401(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.391(7) . ?
C3 C4 1.384(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(7) . ?
C4 C7 1.527(7) . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.526(7) . ?
C7 C10 1.536(7) . ?
C7 C9 1.545(8) . ?
C7 C8 1.548(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.535(7) . ?
C11 C13 1.536(8) . ?
C11 C14 1.547(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.516(7) . ?
C15 C16 1.541(7) . ?
C15 H15 1.0000 . ?
C16 C17 1.511(7) . ?
C16 H16 1.0000 . ?
C17 C18 1.540(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.552(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.377(7) . ?
C21 C22 1.388(7) . ?
C22 C23 1.393(7) . ?
C23 C24 1.399(7) . ?
C23 C27 1.520(7) . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(7) . ?
C25 C31 1.545(7) . ?
C26 H26 0.9500 . ?
C27 C30 1.523(7) . ?
C27 C29 1.536(7) . ?
C27 C28 1.552(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.521(8) . ?
C31 C33 1.522(8) . ?
C31 C34 1.553(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti S C2 -73.9(3) . . . . ?
O1 Ti S C2 -1.58(19) . . . . ?
N Ti S C2 -88.9(2) . . . . ?
Cl2 Ti S C2 91.13(17) . . . . ?
Cl1 Ti S C2 -174.65(17) . . . . ?
O2 Ti S C15 30.8(3) . . . . ?
O1 Ti S C15 103.06(19) . . . . ?
N Ti S C15 15.75(19) . . . . ?
Cl2 Ti S C15 -164.23(16) . . . . ?
Cl1 Ti S C15 -70.02(16) . . . . ?
O2 Ti O1 C1 160.8(4) . . . . ?
N Ti O1 C1 84.8(4) . . . . ?
Cl2 Ti O1 C1 -91.5(4) . . . . ?
Cl1 Ti O1 C1 25.1(6) . . . . ?
S Ti O1 C1 5.9(4) . . . . ?
O1 Ti O2 C22 -49.4(3) . . . . ?
N Ti O2 C22 34.2(3) . . . . ?
Cl2 Ti O2 C22 -145.4(3) . . . . ?
Cl1 Ti O2 C22 115.6(3) . . . . ?
S Ti O2 C22 19.1(5) . . . . ?
O2 Ti N C21 -33.4(3) . . . . ?
O1 Ti N C21 62.2(3) . . . . ?
Cl1 Ti N C21 -136.2(3) . . . . ?
S Ti N C21 139.8(3) . . . . ?
O2 Ti N C16 -165.3(4) . . . . ?
O1 Ti N C16 -69.6(4) . . . . ?
Cl1 Ti N C16 92.0(4) . . . . ?
S Ti N C16 7.9(3) . . . . ?
Ti O1 C1 C6 172.4(3) . . . . ?
Ti O1 C1 C2 -8.7(6) . . . . ?
O1 C1 C2 C3 -180.0(4) . . . . ?
C6 C1 C2 C3 -1.1(7) . . . . ?
O1 C1 C2 S 5.2(6) . . . . ?
C6 C1 C2 S -176.0(4) . . . . ?
C15 S C2 C3 84.2(5) . . . . ?
Ti S C2 C3 -176.2(4) . . . . ?
C15 S C2 C1 -101.0(4) . . . . ?
Ti S C2 C1 -1.4(4) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?
S C2 C3 C4 175.8(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C2 C3 C4 C7 177.3(4) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C7 C4 C5 C6 -178.2(5) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C4 C5 C6 C11 -178.4(5) . . . . ?
O1 C1 C6 C5 179.0(4) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
O1 C1 C6 C11 -2.1(7) . . . . ?
C2 C1 C6 C11 179.1(5) . . . . ?
C3 C4 C7 C10 50.2(6) . . . . ?
C5 C4 C7 C10 -132.0(5) . . . . ?
C3 C4 C7 C9 170.4(5) . . . . ?
C5 C4 C7 C9 -11.8(7) . . . . ?
C3 C4 C7 C8 -69.5(6) . . . . ?
C5 C4 C7 C8 108.3(6) . . . . ?
C5 C6 C11 C12 2.1(7) . . . . ?
C1 C6 C11 C12 -176.8(5) . . . . ?
C5 C6 C11 C13 121.4(5) . . . . ?
C1 C6 C11 C13 -57.4(6) . . . . ?
C5 C6 C11 C14 -117.2(5) . . . . ?
C1 C6 C11 C14 64.0(6) . . . . ?
C2 S C15 C20 -69.1(4) . . . . ?
Ti S C15 C20 -167.1(3) . . . . ?
C2 S C15 C16 58.2(4) . . . . ?
Ti S C15 C16 -39.7(4) . . . . ?
C21 N C16 C17 79.9(5) . . . . ?
Ti N C16 C17 -154.6(3) . . . . ?
C21 N C16 C15 -160.0(4) . . . . ?
Ti N C16 C15 -34.5(5) . . . . ?
C20 C15 C16 N 177.3(4) . . . . ?
S C15 C16 N 49.9(5) . . . . ?
C20 C15 C16 C17 -59.3(5) . . . . ?
S C15 C16 C17 173.3(3) . . . . ?
N C16 C17 C18 -179.6(4) . . . . ?
C15 C16 C17 C18 59.4(5) . . . . ?
C16 C17 C18 C19 -59.0(6) . . . . ?
C17 C18 C19 C20 54.7(6) . . . . ?
C16 C15 C20 C19 57.5(6) . . . . ?
S C15 C20 C19 -174.4(3) . . . . ?
C18 C19 C20 C15 -54.6(6) . . . . ?
C16 N C21 C26 -15.1(7) . . . . ?
Ti N C21 C26 -150.4(4) . . . . ?
C16 N C21 C22 164.3(4) . . . . ?
Ti N C21 C22 29.0(4) . . . . ?
Ti O2 C22 C21 -27.5(5) . . . . ?
Ti O2 C22 C23 149.7(4) . . . . ?
C26 C21 C22 O2 172.3(4) . . . . ?
N C21 C22 O2 -7.1(6) . . . . ?
C26 C21 C22 C23 -4.9(8) . . . . ?
N C21 C22 C23 175.7(4) . . . . ?
O2 C22 C23 C24 -173.1(4) . . . . ?
C21 C22 C23 C24 3.9(7) . . . . ?
O2 C22 C23 C27 4.4(7) . . . . ?
C21 C22 C23 C27 -178.6(5) . . . . ?
C22 C23 C24 C25 0.0(8) . . . . ?
C27 C23 C24 C25 -177.5(5) . . . . ?
C23 C24 C25 C26 -3.0(8) . . . . ?
C23 C24 C25 C31 177.1(5) . . . . ?
C22 C21 C26 C25 1.7(7) . . . . ?
N C21 C26 C25 -179.0(5) . . . . ?
C24 C25 C26 C21 2.1(7) . . . . ?
C31 C25 C26 C21 -178.0(5) . . . . ?
C22 C23 C27 C30 56.0(6) . . . . ?
C24 C23 C27 C30 -126.7(5) . . . . ?
C22 C23 C27 C29 176.2(5) . . . . ?
C24 C23 C27 C29 -6.5(7) . . . . ?
C22 C23 C27 C28 -64.7(6) . . . . ?
C24 C23 C27 C28 112.5(6) . . . . ?
C24 C25 C31 C32 172.8(5) . . . . ?
C26 C25 C31 C32 -7.1(7) . . . . ?
C24 C25 C31 C33 51.7(7) . . . . ?
C26 C25 C31 C33 -128.3(6) . . . . ?
C24 C25 C31 C34 -65.8(7) . . . . ?
C26 C25 C31 C34 114.3(6) . . . . ?
