#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302876.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_4302876
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         'C35 H53 Cl2 N O2 S Ti, C7 H8'
_chemical_formula_sum            'C42 H61 Cl2 N O2 S Ti'
_chemical_formula_weight         762.78
_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                 105.526(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.146(5)
_cell_length_b                   14.111(4)
_cell_length_c                   31.120(9)
_cell_measurement_reflns_used    985
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.17
_cell_volume                     8524(4)
_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      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1161
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            86609
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.8977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Platon MULABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         21233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                11564
_reflns_number_total             21233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900903b_si_002_5.cif
_cod_data_source_block           10a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302876
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
Ti1 Ti 0.43096(3) 0.26727(4) 0.731042(16) 0.01717(12) Uani 1 1 d . . .
S1 S 0.52962(4) 0.14531(5) 0.73714(2) 0.01959(16) Uani 1 1 d . . .
O1 O 0.43952(9) 0.26137(13) 0.67257(6) 0.0191(4) Uani 1 1 d . . .
O2 O 0.45284(9) 0.25832(13) 0.79189(6) 0.0183(4) Uani 1 1 d . . .
N1 N 0.52431(12) 0.36163(17) 0.74449(7) 0.0183(5) Uani 1 1 d . . .
H1 H 0.5069(15) 0.398(2) 0.7245(9) 0.022 Uiso 1 1 d . . .
Cl1 Cl 0.35172(4) 0.14750(6) 0.71884(2) 0.02911(19) Uani 1 1 d . . .
Cl2 Cl 0.36698(4) 0.40265(5) 0.71926(2) 0.02597(18) Uani 1 1 d . . .
C1 C 0.47076(14) 0.1981(2) 0.65237(9) 0.0178(6) Uani 1 1 d . . .
C2 C 0.51950(14) 0.13744(19) 0.67894(9) 0.0176(6) Uani 1 1 d . . .
C3 C 0.55560(14) 0.0713(2) 0.66083(9) 0.0194(6) Uani 1 1 d . . .
H3 H 0.5882 0.0306 0.6799 0.023 Uiso 1 1 calc R . .
C4 C 0.54393(14) 0.0650(2) 0.61504(9) 0.0190(6) Uani 1 1 d . . .
C5 C 0.49310(14) 0.1243(2) 0.58894(9) 0.0207(7) Uani 1 1 d . . .
H5 H 0.4837 0.1186 0.5575 0.025 Uiso 1 1 calc R . .
C6 C 0.45525(14) 0.1909(2) 0.60544(9) 0.0180(6) Uani 1 1 d . . .
C7 C 0.58318(15) -0.0036(2) 0.59303(9) 0.0230(7) Uani 1 1 d . . .
C8 C 0.53280(17) -0.0734(2) 0.56326(10) 0.0341(8) Uani 1 1 d . . .
H8A H 0.5583 -0.1171 0.5491 0.051 Uiso 1 1 calc R . .
H8B H 0.4992 -0.0382 0.5402 0.051 Uiso 1 1 calc R . .
H8C H 0.5087 -0.1093 0.5814 0.051 Uiso 1 1 calc R . .
C9 C 0.63656(17) -0.0606(2) 0.62701(10) 0.0337(8) Uani 1 1 d . . .
H9A H 0.6696 -0.0173 0.6462 0.051 Uiso 1 1 calc R . .
H9B H 0.6609 -0.1030 0.6114 0.051 Uiso 1 1 calc R . .
H9C H 0.6136 -0.0982 0.6453 0.051 Uiso 1 1 calc R . .
C10 C 0.62028(17) 0.0523(2) 0.56444(11) 0.0352(8) Uani 1 1 d . . .
H10A H 0.6536 0.0955 0.5835 0.053 Uiso 1 1 calc R . .
H10B H 0.5866 0.0890 0.5421 0.053 Uiso 1 1 calc R . .
H10C H 0.6444 0.0084 0.5494 0.053 Uiso 1 1 calc R . .
C11 C 0.39877(15) 0.2516(2) 0.57537(9) 0.0217(7) Uani 1 1 d . . .
C12 C 0.41680(16) 0.3573(2) 0.58354(10) 0.0295(8) Uani 1 1 d . . .
H12A H 0.4612 0.3701 0.5774 0.044 Uiso 1 1 calc R . .
H12B H 0.4198 0.3732 0.6147 0.044 Uiso 1 1 calc R . .
H12C H 0.3809 0.3960 0.5638 0.044 Uiso 1 1 calc R . .
C13 C 0.32979(15) 0.2315(2) 0.58566(10) 0.0310(8) Uani 1 1 d . . .
H13A H 0.2940 0.2720 0.5670 0.046 Uiso 1 1 calc R . .
H13B H 0.3340 0.2450 0.6172 0.046 Uiso 1 1 calc R . .
H13C H 0.3174 0.1648 0.5794 0.046 Uiso 1 1 calc R . .
C14 C 0.39037(17) 0.2319(2) 0.52585(9) 0.0339(8) Uani 1 1 d . . .
H14A H 0.3522 0.2699 0.5079 0.051 Uiso 1 1 calc R . .
H14B H 0.3805 0.1645 0.5198 0.051 Uiso 1 1 calc R . .
H14C H 0.4330 0.2487 0.5182 0.051 Uiso 1 1 calc R . .
C15 C 0.60419(14) 0.2235(2) 0.75654(9) 0.0232(7) Uani 1 1 d . . .
H15 H 0.6131 0.2301 0.7896 0.028 Uiso 1 1 calc R . .
C16 C 0.58919(14) 0.3224(2) 0.73643(9) 0.0210(7) Uani 1 1 d . . .
H16 H 0.5805 0.3150 0.7034 0.025 Uiso 1 1 calc R . .
C17 C 0.65151(15) 0.3868(2) 0.75181(10) 0.0305(8) Uani 1 1 d . . .
H17A H 0.6609 0.3980 0.7843 0.037 Uiso 1 1 calc R . .
H17B H 0.6416 0.4488 0.7365 0.037 Uiso 1 1 calc R . .
C18 C 0.71471(17) 0.3426(3) 0.74169(11) 0.0448(10) Uani 1 1 d . . .
H18A H 0.7066 0.3355 0.7090 0.054 Uiso 1 1 calc R . .
H18B H 0.7550 0.3848 0.7527 0.054 Uiso 1 1 calc R . .
C19 C 0.72950(16) 0.2477(3) 0.76361(12) 0.0483(11) Uani 1 1 d . . .
H19A H 0.7397 0.2553 0.7964 0.058 Uiso 1 1 calc R . .
H19B H 0.7707 0.2199 0.7568 0.058 Uiso 1 1 calc R . .
C20 C 0.66856(15) 0.1807(2) 0.74753(10) 0.0342(8) Uani 1 1 d . . .
H20A H 0.6604 0.1691 0.7152 0.041 Uiso 1 1 calc R . .
H20B H 0.6790 0.1192 0.7632 0.041 Uiso 1 1 calc R . .
C21 C 0.53250(15) 0.4126(2) 0.78758(9) 0.0194(6) Uani 1 1 d . . .
H21A H 0.4892 0.4467 0.7866 0.023 Uiso 1 1 calc R . .
H21B H 0.5694 0.4605 0.7909 0.023 Uiso 1 1 calc R . .
C22 C 0.54962(14) 0.34934(19) 0.82763(9) 0.0169(6) Uani 1 1 d . . .
C23 C 0.50632(14) 0.2725(2) 0.82899(9) 0.0178(6) Uani 1 1 d . . .
C24 C 0.51717(14) 0.21415(19) 0.86657(9) 0.0183(6) Uani 1 1 d . . .
C25 C 0.57356(14) 0.2367(2) 0.90228(9) 0.0201(6) Uani 1 1 d . . .
H25 H 0.5822 0.1978 0.9281 0.024 Uiso 1 1 calc R . .
C26 C 0.61810(14) 0.3128(2) 0.90246(9) 0.0192(6) Uani 1 1 d . . .
C27 C 0.60443(14) 0.3682(2) 0.86391(9) 0.0195(6) Uani 1 1 d . . .
H27 H 0.6337 0.4203 0.8627 0.023 Uiso 1 1 calc R . .
C28 C 0.67828(15) 0.3368(2) 0.94250(9) 0.0240(7) Uani 1 1 d . . .
C29 C 0.67447(16) 0.4418(2) 0.95420(10) 0.0323(8) Uani 1 1 d . . .
H29A H 0.6808 0.4809 0.9296 0.048 Uiso 1 1 calc R . .
H29B H 0.7108 0.4563 0.9814 0.048 Uiso 1 1 calc R . .
H29C H 0.6294 0.4553 0.9591 0.048 Uiso 1 1 calc R . .
C30 C 0.67739(16) 0.2782(2) 0.98374(10) 0.0337(8) Uani 1 1 d . . .
H30A H 0.6338 0.2886 0.9913 0.051 Uiso 1 1 calc R . .
H30B H 0.7158 0.2976 1.0088 0.051 Uiso 1 1 calc R . .
H30C H 0.6820 0.2108 0.9774 0.051 Uiso 1 1 calc R . .
C31 C 0.74583(15) 0.3177(2) 0.93057(11) 0.0342(8) Uani 1 1 d . . .
H31A H 0.7490 0.2501 0.9241 0.051 Uiso 1 1 calc R . .
H31B H 0.7847 0.3356 0.9557 0.051 Uiso 1 1 calc R . .
H31C H 0.7471 0.3550 0.9043 0.051 Uiso 1 1 calc R . .
C32 C 0.46985(15) 0.1303(2) 0.86901(9) 0.0216(7) Uani 1 1 d . . .
C33 C 0.47551(17) 0.0544(2) 0.83486(10) 0.0305(8) Uani 1 1 d . . .
H33A H 0.4565 0.0792 0.8046 0.046 Uiso 1 1 calc R . .
H33B H 0.4496 -0.0020 0.8391 0.046 Uiso 1 1 calc R . .
H33C H 0.5240 0.0377 0.8390 0.046 Uiso 1 1 calc R . .
C34 C 0.39482(15) 0.1623(2) 0.86021(11) 0.0328(8) Uani 1 1 d . . .
H34A H 0.3913 0.2110 0.8820 0.049 Uiso 1 1 calc R . .
H34B H 0.3660 0.1080 0.8630 0.049 Uiso 1 1 calc R . .
H34C H 0.3791 0.1886 0.8300 0.049 Uiso 1 1 calc R . .
C35 C 0.48962(17) 0.0833(2) 0.91485(10) 0.0315(8) Uani 1 1 d . . .
H35A H 0.5371 0.0599 0.9213 0.047 Uiso 1 1 calc R . .
H35B H 0.4584 0.0302 0.9152 0.047 Uiso 1 1 calc R . .
H35C H 0.4861 0.1297 0.9376 0.047 Uiso 1 1 calc R . .
Ti2 Ti -0.06242(3) 0.30298(4) 0.728004(16) 0.01748(12) Uani 1 1 d . . .
S2 S 0.04180(4) 0.18728(5) 0.74595(2) 0.01853(16) Uani 1 1 d . . .
O3 O -0.03912(9) 0.29677(13) 0.67355(6) 0.0194(4) Uani 1 1 d . . .
O4 O -0.05458(9) 0.29389(13) 0.78807(6) 0.0171(4) Uani 1 1 d . . .
N2 N 0.02692(12) 0.40200(17) 0.74876(7) 0.0171(5) Uani 1 1 d . . .
H2 H 0.0137(14) 0.440(2) 0.7281(9) 0.021 Uiso 1 1 d . . .
Cl3 Cl -0.13044(4) 0.43365(5) 0.70937(2) 0.02589(18) Uani 1 1 d . . .
Cl4 Cl -0.13624(4) 0.17805(5) 0.70782(2) 0.02674(18) Uani 1 1 d . . .
C36 C -0.00188(14) 0.2315(2) 0.65865(9) 0.0188(6) Uani 1 1 d . . .
C37 C -0.00865(15) 0.2172(2) 0.61259(9) 0.0205(6) Uani 1 1 d . . .
C38 C 0.03421(15) 0.1493(2) 0.60196(9) 0.0228(7) Uani 1 1 d . . .
H38 H 0.0311 0.1395 0.5713 0.027 Uiso 1 1 calc R . .
C39 C 0.08170(14) 0.0940(2) 0.63297(9) 0.0201(6) Uani 1 1 d . . .
C40 C 0.08494(14) 0.10727(19) 0.67741(9) 0.0184(6) Uani 1 1 d . . .
H40 H 0.1154 0.0700 0.6996 0.022 Uiso 1 1 calc R . .
C41 C 0.04382(14) 0.17488(19) 0.68965(9) 0.0175(6) Uani 1 1 d . . .
C42 C 0.12800(15) 0.0224(2) 0.61788(9) 0.0232(7) Uani 1 1 d . . .
C43 C 0.08344(17) -0.0435(2) 0.58227(10) 0.0322(8) Uani 1 1 d . . .
H43A H 0.0500 -0.0766 0.5947 0.048 Uiso 1 1 calc R . .
H43B H 0.1130 -0.0900 0.5730 0.048 Uiso 1 1 calc R . .
H43C H 0.0589 -0.0060 0.5564 0.048 Uiso 1 1 calc R . .
C44 C 0.16912(16) -0.0382(2) 0.65685(10) 0.0324(8) Uani 1 1 d . . .
H44A H 0.1373 -0.0703 0.6710 0.049 Uiso 1 1 calc R . .
H44B H 0.2004 0.0024 0.6787 0.049 Uiso 1 1 calc R . .
H44C H 0.1959 -0.0857 0.6457 0.049 Uiso 1 1 calc R . .
C45 C 0.17824(17) 0.0776(2) 0.59813(11) 0.0342(8) Uani 1 1 d . . .
H45A H 0.2063 0.0331 0.5863 0.051 Uiso 1 1 calc R . .
H45B H 0.2083 0.1167 0.6214 0.051 Uiso 1 1 calc R . .
H45C H 0.1523 0.1185 0.5740 0.051 Uiso 1 1 calc R . .
C46 C -0.06163(16) 0.2733(2) 0.57745(9) 0.0256(7) Uani 1 1 d . . .
C47 C -0.04722(18) 0.3798(2) 0.58345(10) 0.0356(8) Uani 1 1 d . . .
H47A H -0.0816 0.4149 0.5608 0.053 Uiso 1 1 calc R . .
H47B H -0.0011 0.3934 0.5802 0.053 Uiso 1 1 calc R . .
H47C H -0.0498 0.3992 0.6132 0.053 Uiso 1 1 calc R . .
C48 C -0.06004(18) 0.2467(2) 0.52992(10) 0.0363(9) Uani 1 1 d . . .
H48A H -0.0691 0.1788 0.5252 0.054 Uiso 1 1 calc R . .
H48B H -0.0146 0.2617 0.5258 0.054 Uiso 1 1 calc R . .
H48C H -0.0954 0.2828 0.5084 0.054 Uiso 1 1 calc R . .
C49 C -0.13430(16) 0.2520(2) 0.58168(11) 0.0358(8) Uani 1 1 d . . .
H49A H -0.1435 0.1840 0.5777 0.054 Uiso 1 1 calc R . .
H49B H -0.1682 0.2873 0.5588 0.054 Uiso 1 1 calc R . .
H49C H -0.1376 0.2713 0.6113 0.054 Uiso 1 1 calc R . .
C50 C 0.11257(14) 0.2704(2) 0.76927(9) 0.0196(6) Uani 1 1 d . . .
H50 H 0.1159 0.2781 0.8017 0.023 Uiso 1 1 calc R . .
C51 C 0.09656(14) 0.3669(2) 0.74745(9) 0.0184(6) Uani 1 1 d . . .
H51 H 0.0951 0.3585 0.7153 0.022 Uiso 1 1 calc R . .
C52 C 0.15444(14) 0.4368(2) 0.76692(10) 0.0247(7) Uani 1 1 d . . .
H52A H 0.1574 0.4477 0.7988 0.030 Uiso 1 1 calc R . .
H52B H 0.1443 0.4981 0.7511 0.030 Uiso 1 1 calc R . .
C53 C 0.22341(15) 0.3987(2) 0.76242(11) 0.0318(8) Uani 1 1 d . . .
H53A H 0.2218 0.3930 0.7304 0.038 Uiso 1 1 calc R . .
H53B H 0.2606 0.4438 0.7763 0.038 Uiso 1 1 calc R . .
C54 C 0.23912(15) 0.3022(2) 0.78483(11) 0.0320(8) Uani 1 1 d . . .
H54A H 0.2831 0.2779 0.7807 0.038 Uiso 1 1 calc R . .
H54B H 0.2444 0.3089 0.8172 0.038 Uiso 1 1 calc R . .
C55 C 0.18189(14) 0.2322(2) 0.76533(10) 0.0267(7) Uani 1 1 d . . .
H55A H 0.1920 0.1711 0.7814 0.032 Uiso 1 1 calc R . .
H55B H 0.1795 0.2209 0.7336 0.032 Uiso 1 1 calc R . .
C56 C 0.02345(15) 0.4530(2) 0.79026(9) 0.0191(6) Uani 1 1 d . . .
H56A H -0.0224 0.4832 0.7851 0.023 Uiso 1 1 calc R . .
H56B H 0.0586 0.5038 0.7966 0.023 Uiso 1 1 calc R . .
C57 C 0.03510(14) 0.38920(19) 0.83003(9) 0.0165(6) Uani 1 1 d . . .
C58 C -0.00659(13) 0.3090(2) 0.82774(9) 0.0166(6) Uani 1 1 d . . .
C59 C 0.00057(14) 0.24858(19) 0.86451(9) 0.0170(6) Uani 1 1 d . . .
C60 C 0.05341(14) 0.2719(2) 0.90249(9) 0.0197(6) Uani 1 1 d . . .
H60 H 0.0608 0.2310 0.9276 0.024 Uiso 1 1 calc R . .
C61 C 0.09574(14) 0.3509(2) 0.90584(9) 0.0199(6) Uani 1 1 d . . .
C62 C 0.08493(14) 0.4094(2) 0.86871(9) 0.0197(6) Uani 1 1 d . . .
H62 H 0.1125 0.4645 0.8701 0.024 Uiso 1 1 calc R . .
C63 C 0.15168(15) 0.3748(2) 0.94837(9) 0.0240(7) Uani 1 1 d . . .
C64 C 0.22081(16) 0.3876(3) 0.93724(11) 0.0465(10) Uani 1 1 d . . .
H64A H 0.2321 0.3295 0.9234 0.070 Uiso 1 1 calc R . .
H64B H 0.2570 0.4006 0.9647 0.070 Uiso 1 1 calc R . .
H64C H 0.2175 0.4407 0.9165 0.070 Uiso 1 1 calc R . .
C65 C 0.16033(17) 0.2978(2) 0.98381(10) 0.0370(8) Uani 1 1 d . . .
H65A H 0.1169 0.2897 0.9919 0.055 Uiso 1 1 calc R . .
H65B H 0.1967 0.3163 1.0103 0.055 Uiso 1 1 calc R . .
H65C H 0.1729 0.2381 0.9720 0.055 Uiso 1 1 calc R . .
C66 C 0.13125(18) 0.4677(2) 0.96750(10) 0.0380(9) Uani 1 1 d . . .
H66A H 0.1284 0.5189 0.9458 0.057 Uiso 1 1 calc R . .
H66B H 0.1660 0.4836 0.9952 0.057 Uiso 1 1 calc R . .
H66C H 0.0864 0.4597 0.9737 0.057 Uiso 1 1 calc R . .
C67 C -0.04606(14) 0.1626(2) 0.86456(9) 0.0204(6) Uani 1 1 d . . .
C68 C -0.03585(17) 0.0888(2) 0.83079(10) 0.0301(8) Uani 1 1 d . . .
H68A H -0.0511 0.1152 0.8006 0.045 Uiso 1 1 calc R . .
H68B H -0.0630 0.0321 0.8327 0.045 Uiso 1 1 calc R . .
H68C H 0.0130 0.0718 0.8374 0.045 Uiso 1 1 calc R . .
C69 C -0.12132(15) 0.1946(2) 0.85266(11) 0.0355(8) Uani 1 1 d . . .
H69A H -0.1276 0.2411 0.8746 0.053 Uiso 1 1 calc R . .
H69B H -0.1510 0.1397 0.8528 0.053 Uiso 1 1 calc R . .
H69C H -0.1335 0.2234 0.8229 0.053 Uiso 1 1 calc R . .
C70 C -0.03120(17) 0.1146(2) 0.91026(9) 0.0307(8) Uani 1 1 d . . .
H70A H 0.0160 0.0898 0.9184 0.046 Uiso 1 1 calc R . .
H70B H -0.0637 0.0623 0.9090 0.046 Uiso 1 1 calc R . .
H70C H -0.0363 0.1608 0.9326 0.046 Uiso 1 1 calc R . .
C71 C 0.1882(3) 0.4095(4) 0.59948(17) 0.0758(14) Uiso 1 1 d . . .
C72 C 0.2418(2) 0.4782(3) 0.60502(16) 0.0690(13) Uiso 1 1 d . . .
H72 H 0.2707 0.4863 0.6344 0.083 Uiso 1 1 calc R . .
C73 C 0.2544(4) 0.5272(5) 0.5764(2) 0.133(2) Uiso 1 1 d . . .
H73 H 0.2926 0.5693 0.5826 0.160 Uiso 1 1 calc R . .
C74 C 0.2115(3) 0.5188(5) 0.5354(2) 0.119(2) Uiso 1 1 d . . .
H74 H 0.2197 0.5568 0.5121 0.142 Uiso 1 1 calc R . .
C75 C 0.1568(3) 0.4586(4) 0.52542(17) 0.0811(15) Uiso 1 1 d . . .
H75 H 0.1282 0.4580 0.4957 0.097 Uiso 1 1 calc R . .
C76 C 0.1412(2) 0.4006(3) 0.55485(14) 0.0636(12) Uiso 1 1 d . . .
H76 H 0.1034 0.3579 0.5477 0.076 Uiso 1 1 calc R . .
C77 C 0.1738(3) 0.3523(5) 0.6289(2) 0.135(2) Uiso 1 1 d . . .
H77A H 0.2166 0.3328 0.6505 0.203 Uiso 1 1 calc R . .
H77B H 0.1498 0.2962 0.6137 0.203 Uiso 1 1 calc R . .
H77C H 0.1441 0.3850 0.6445 0.203 Uiso 1 1 calc R . .
C78 C 0.2853(3) 0.5214(4) 0.42041(19) 0.0896(16) Uiso 1 1 d . . .
C79 C 0.3407(3) 0.5143(4) 0.45914(18) 0.0908(17) Uiso 1 1 d . . .
H79 H 0.3436 0.4656 0.4807 0.109 Uiso 1 1 calc R . .
C80 C 0.3883(3) 0.5809(4) 0.46314(18) 0.0881(16) Uiso 1 1 d . . .
H80 H 0.4261 0.5764 0.4890 0.106 Uiso 1 1 calc R . .
C81 C 0.3907(3) 0.6512(4) 0.4368(2) 0.1032(19) Uiso 1 1 d . . .
H81 H 0.4282 0.6944 0.4435 0.124 Uiso 1 1 calc R . .
C82 C 0.3374(3) 0.6613(4) 0.39920(19) 0.0971(18) Uiso 1 1 d . . .
H82 H 0.3363 0.7118 0.3788 0.117 Uiso 1 1 calc R . .
C83 C 0.2850(3) 0.5943(4) 0.39218(17) 0.0843(16) Uiso 1 1 d . . .
H83 H 0.2473 0.6000 0.3664 0.101 Uiso 1 1 calc R . .
C84 C 0.2315(4) 0.4515(5) 0.4100(2) 0.158(3) Uiso 1 1 d . . .
H84A H 0.1866 0.4830 0.4039 0.236 Uiso 1 1 calc R . .
H84B H 0.2368 0.4082 0.4353 0.236 Uiso 1 1 calc R . .
H84C H 0.2345 0.4156 0.3836 0.236 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 Ti1 O1 160.36(8) . . ?
O2 Ti1 N1 83.72(8) . . ?
O1 Ti1 N1 85.26(8) . . ?
O2 Ti1 Cl2 101.16(6) . . ?
O1 Ti1 Cl2 94.37(6) . . ?
N1 Ti1 Cl2 86.70(7) . . ?
O2 Ti1 Cl1 94.87(6) . . ?
O1 Ti1 Cl1 92.72(6) . . ?
N1 Ti1 Cl1 168.58(7) . . ?
Cl2 Ti1 Cl1 104.68(4) . . ?
O2 Ti1 S1 84.90(6) . . ?
O1 Ti1 S1 76.95(6) . . ?
N1 Ti1 S1 78.08(7) . . ?
Cl2 Ti1 S1 162.96(3) . . ?
Cl1 Ti1 S1 90.51(4) . . ?
C2 S1 C15 103.57(13) . . ?
C2 S1 Ti1 95.19(9) . . ?
C15 S1 Ti1 99.71(10) . . ?
C1 O1 Ti1 131.38(17) . . ?
C23 O2 Ti1 141.37(17) . . ?
C21 N1 C16 115.9(2) . . ?
C21 N1 Ti1 109.78(17) . . ?
C16 N1 Ti1 118.17(17) . . ?
C21 N1 H1 108(2) . . ?
C16 N1 H1 109(2) . . ?
Ti1 N1 H1 93(2) . . ?
O1 C1 C2 118.3(2) . . ?
O1 C1 C6 122.1(2) . . ?
C2 C1 C6 119.6(3) . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 S1 121.8(2) . . ?
C1 C2 S1 116.0(2) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C7 122.6(3) . . ?
C5 C4 C7 120.4(2) . . ?
C6 C5 C4 125.2(3) . . ?
C6 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C5 C6 C1 116.0(3) . . ?
C5 C6 C11 123.0(2) . . ?
C1 C6 C11 121.0(2) . . ?
C9 C7 C4 112.3(2) . . ?
C9 C7 C10 108.3(3) . . ?
C4 C7 C10 109.1(2) . . ?
C9 C7 C8 108.2(3) . . ?
C4 C7 C8 109.9(2) . . ?
C10 C7 C8 109.1(3) . . ?
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 C14 112.2(2) . . ?
C6 C11 C13 109.6(2) . . ?
C14 C11 C13 108.3(2) . . ?
C6 C11 C12 109.8(2) . . ?
C14 C11 C12 107.5(2) . . ?
C13 C11 C12 109.3(2) . . ?
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 111.9(3) . . ?
C20 C15 S1 111.3(2) . . ?
C16 C15 S1 111.16(19) . . ?
C20 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
S1 C15 H15 107.4 . . ?
N1 C16 C17 114.1(2) . . ?
N1 C16 C15 110.8(2) . . ?
C17 C16 C15 111.2(2) . . ?
N1 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C15 C16 H16 106.8 . . ?
C16 C17 C18 110.8(3) . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.3(3) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 111.2(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 110.1(3) . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
N1 C21 C22 114.0(2) . . ?
N1 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N1 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 119.6(3) . . ?
C27 C22 C21 121.5(3) . . ?
C23 C22 C21 118.7(2) . . ?
O2 C23 C24 122.1(3) . . ?
O2 C23 C22 116.4(2) . . ?
C24 C23 C22 121.5(3) . . ?
C25 C24 C23 116.3(3) . . ?
C25 C24 C32 121.4(2) . . ?
C23 C24 C32 122.4(2) . . ?
C24 C25 C26 124.2(3) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C27 C26 C25 116.6(3) . . ?
C27 C26 C28 120.6(3) . . ?
C25 C26 C28 122.8(2) . . ?
C22 C27 C26 121.8(3) . . ?
C22 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C26 C28 C31 109.1(2) . . ?
C26 C28 C30 112.3(2) . . ?
C31 C28 C30 108.6(3) . . ?
C26 C28 C29 109.2(2) . . ?
C31 C28 C29 109.4(3) . . ?
C30 C28 C29 108.1(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C34 107.1(2) . . ?
C35 C32 C33 107.2(2) . . ?
C34 C32 C33 109.6(3) . . ?
C35 C32 C24 111.8(2) . . ?
C34 C32 C24 111.1(2) . . ?
C33 C32 C24 110.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 Ti2 O3 160.14(8) . . ?
O4 Ti2 N2 84.62(8) . . ?
O3 Ti2 N2 85.03(8) . . ?
O4 Ti2 Cl3 101.39(6) . . ?
O3 Ti2 Cl3 94.97(6) . . ?
N2 Ti2 Cl3 87.16(7) . . ?
O4 Ti2 Cl4 95.64(6) . . ?
O3 Ti2 Cl4 91.00(6) . . ?
N2 Ti2 Cl4 167.91(7) . . ?
Cl3 Ti2 Cl4 104.59(4) . . ?
O4 Ti2 S2 83.86(6) . . ?
O3 Ti2 S2 77.40(6) . . ?
N2 Ti2 S2 77.80(7) . . ?
Cl3 Ti2 S2 163.59(3) . . ?
Cl4 Ti2 S2 90.19(4) . . ?
C41 S2 C50 103.46(13) . . ?
C41 S2 Ti2 94.62(9) . . ?
C50 S2 Ti2 100.40(9) . . ?
C36 O3 Ti2 129.78(17) . . ?
C58 O4 Ti2 139.10(17) . . ?
C56 N2 C51 116.3(2) . . ?
C56 N2 Ti2 109.28(16) . . ?
C51 N2 Ti2 118.22(17) . . ?
C56 N2 H2 106(2) . . ?
C51 N2 H2 108(2) . . ?
Ti2 N2 H2 97(2) . . ?
O3 C36 C41 118.7(2) . . ?
O3 C36 C37 122.3(2) . . ?
C41 C36 C37 119.0(3) . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C46 123.1(3) . . ?
C36 C37 C46 120.6(3) . . ?
C37 C38 C39 125.0(3) . . ?
C37 C38 H38 117.5 . . ?
C39 C38 H38 117.5 . . ?
C40 C39 C38 117.1(3) . . ?
C40 C39 C42 121.8(3) . . ?
C38 C39 C42 121.1(3) . . ?
C39 C40 C41 119.9(3) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 122.6(3) . . ?
C40 C41 S2 121.0(2) . . ?
C36 C41 S2 116.2(2) . . ?
C45 C42 C39 108.0(2) . . ?
C45 C42 C44 109.1(3) . . ?
C39 C42 C44 111.7(2) . . ?
C45 C42 C43 109.9(2) . . ?
C39 C42 C43 109.5(2) . . ?
C44 C42 C43 108.7(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 C46 C47 110.3(2) . . ?
C37 C46 C49 109.7(2) . . ?
C47 C46 C49 109.6(3) . . ?
C37 C46 C48 111.9(3) . . ?
C47 C46 C48 107.7(3) . . ?
C49 C46 C48 107.6(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C55 111.6(2) . . ?
C51 C50 S2 110.25(18) . . ?
C55 C50 S2 111.8(2) . . ?
C51 C50 H50 107.6 . . ?
C55 C50 H50 107.6 . . ?
S2 C50 H50 107.6 . . ?
N2 C51 C50 111.9(2) . . ?
N2 C51 C52 113.4(2) . . ?
C50 C51 C52 110.8(2) . . ?
N2 C51 H51 106.8 . . ?
C50 C51 H51 106.8 . . ?
C52 C51 H51 106.8 . . ?
C51 C52 C53 110.7(2) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 110.7(3) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 110.9(2) . . ?
C55 C54 H54A 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
C54 C55 C50 110.5(2) . . ?
C54 C55 H55A 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N2 C56 C57 113.0(2) . . ?
N2 C56 H56A 109.0 . . ?
C57 C56 H56A 109.0 . . ?
N2 C56 H56B 109.0 . . ?
C57 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
C62 C57 C58 120.0(3) . . ?
C62 C57 C56 121.0(3) . . ?
C58 C57 C56 119.0(2) . . ?
O4 C58 C57 116.3(2) . . ?
O4 C58 C59 122.4(2) . . ?
C57 C58 C59 121.4(2) . . ?
C60 C59 C58 115.7(3) . . ?
C60 C59 C67 120.8(2) . . ?
C58 C59 C67 123.5(2) . . ?
C61 C60 C59 124.3(3) . . ?
C61 C60 H60 117.9 . . ?
C59 C60 H60 117.9 . . ?
C62 C61 C60 117.2(3) . . ?
C62 C61 C63 120.3(3) . . ?
C60 C61 C63 122.5(3) . . ?
C57 C62 C61 121.3(3) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C65 C63 C61 112.6(3) . . ?
C65 C63 C64 108.2(3) . . ?
C61 C63 C64 109.5(2) . . ?
C65 C63 C66 108.5(2) . . ?
C61 C63 C66 108.1(2) . . ?
C64 C63 C66 109.9(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C70 106.9(2) . . ?
C69 C67 C68 109.9(3) . . ?
C70 C67 C68 107.9(2) . . ?
C69 C67 C59 109.5(2) . . ?
C70 C67 C59 112.6(2) . . ?
C68 C67 C59 110.0(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C77 C71 C72 129.5(6) . . ?
C77 C71 C76 113.8(5) . . ?
C72 C71 C76 116.7(5) . . ?
C73 C72 C71 127.0(6) . . ?
C73 C72 H72 116.5 . . ?
C71 C72 H72 116.5 . . ?
C72 C73 C74 116.2(8) . . ?
C72 C73 H73 121.9 . . ?
C74 C73 H73 121.9 . . ?
C73 C74 C75 123.3(7) . . ?
C73 C74 H74 118.4 . . ?
C75 C74 H74 118.4 . . ?
C76 C75 C74 123.7(6) . . ?
C76 C75 H75 118.1 . . ?
C74 C75 H75 118.1 . . ?
C75 C76 C71 112.9(5) . . ?
C75 C76 H76 123.5 . . ?
C71 C76 H76 123.5 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C83 C78 C79 118.3(6) . . ?
C83 C78 C84 120.2(6) . . ?
C79 C78 C84 121.4(6) . . ?
C80 C79 C78 114.7(6) . . ?
C80 C79 H79 122.7 . . ?
C78 C79 H79 122.7 . . ?
C81 C80 C79 129.2(6) . . ?
C81 C80 H80 115.4 . . ?
C79 C80 H80 115.4 . . ?
C80 C81 C82 117.9(6) . . ?
C80 C81 H81 121.0 . . ?
C82 C81 H81 121.0 . . ?
C81 C82 C83 116.9(6) . . ?
C81 C82 H82 121.6 . . ?
C83 C82 H82 121.6 . . ?
C78 C83 C82 123.0(6) . . ?
C78 C83 H83 118.5 . . ?
C82 C83 H83 118.5 . . ?
C78 C84 H84A 109.5 . . ?
C78 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C78 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
Ti1 O2 1.8300(19) . ?
Ti1 O1 1.8749(19) . ?
Ti1 N1 2.250(2) . ?
Ti1 Cl2 2.2787(10) . ?
Ti1 Cl1 2.2858(10) . ?
Ti1 S1 2.5974(10) . ?
S1 C2 1.771(3) . ?
S1 C15 1.832(3) . ?
O1 C1 1.342(3) . ?
O2 C23 1.367(3) . ?
N1 C21 1.491(3) . ?
N1 C16 1.501(4) . ?
N1 H1 0.81(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.392(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(4) . ?
C4 C7 1.524(4) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.528(4) . ?
C7 C9 1.520(4) . ?
C7 C10 1.527(4) . ?
C7 C8 1.534(4) . ?
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 C14 1.530(4) . ?
C11 C13 1.534(4) . ?
C11 C12 1.540(4) . ?
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 1.524(4) . ?
C15 C16 1.525(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.521(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.525(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.497(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.524(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.496(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.377(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.399(4) . ?
C24 C25 1.397(4) . ?
C24 C32 1.534(4) . ?
C25 C26 1.398(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(4) . ?
C26 C28 1.526(4) . ?
C27 H27 0.9500 . ?
C28 C31 1.527(4) . ?
C28 C30 1.531(4) . ?
C28 C29 1.533(4) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.526(4) . ?
C32 C34 1.531(4) . ?
C32 C33 1.534(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Ti2 O4 1.8378(19) . ?
Ti2 O3 1.8775(19) . ?
Ti2 N2 2.233(2) . ?
Ti2 Cl3 2.2778(10) . ?
Ti2 Cl4 2.2834(10) . ?
Ti2 S2 2.5996(10) . ?
S2 C41 1.772(3) . ?
S2 C50 1.839(3) . ?
O3 C36 1.346(3) . ?
O4 C58 1.366(3) . ?
N2 C56 1.496(3) . ?
N2 C51 1.499(3) . ?
N2 H2 0.82(3) . ?
C36 C41 1.393(4) . ?
C36 C37 1.418(4) . ?
C37 C38 1.388(4) . ?
C37 C46 1.528(4) . ?
C38 C39 1.400(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.380(4) . ?
C39 C42 1.532(4) . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C42 C45 1.531(4) . ?
C42 C44 1.533(4) . ?
C42 C43 1.539(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.532(4) . ?
C46 C49 1.534(4) . ?
C46 C48 1.534(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.517(4) . ?
C50 C55 1.532(4) . ?
C50 H50 1.0000 . ?
C51 C52 1.524(4) . ?
C51 H51 1.0000 . ?
C52 C53 1.530(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.524(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.516(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.497(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.375(4) . ?
C57 C58 1.400(4) . ?
C58 C59 1.403(4) . ?
C59 C60 1.402(4) . ?
C59 C67 1.534(4) . ?
C60 C61 1.391(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.390(4) . ?
C61 C63 1.529(4) . ?
C62 H62 0.9500 . ?
C63 C65 1.524(4) . ?
C63 C64 1.533(4) . ?
C63 C66 1.541(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.529(4) . ?
C67 C70 1.531(4) . ?
C67 C68 1.532(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C77 1.311(7) . ?
C71 C72 1.428(6) . ?
C71 C76 1.462(6) . ?
C72 C73 1.207(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.342(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.359(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.328(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C83 1.352(6) . ?
C78 C79 1.409(7) . ?
C78 C84 1.437(8) . ?
C79 C80 1.325(6) . ?
C79 H79 0.9500 . ?
C80 C81 1.295(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.368(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.390(6) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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 Ti1 S1 C2 179.01(11) . . . . ?
O1 Ti1 S1 C2 -8.51(11) . . . . ?
N1 Ti1 S1 C2 -96.35(11) . . . . ?
Cl2 Ti1 S1 C2 -69.18(15) . . . . ?
Cl1 Ti1 S1 C2 84.17(10) . . . . ?
O2 Ti1 S1 C15 -76.24(11) . . . . ?
O1 Ti1 S1 C15 96.24(11) . . . . ?
N1 Ti1 S1 C15 8.40(11) . . . . ?
Cl2 Ti1 S1 C15 35.57(15) . . . . ?
Cl1 Ti1 S1 C15 -171.08(10) . . . . ?
O2 Ti1 O1 C1 38.7(4) . . . . ?
N1 Ti1 O1 C1 94.7(2) . . . . ?
Cl2 Ti1 O1 C1 -178.9(2) . . . . ?
Cl1 Ti1 O1 C1 -74.0(2) . . . . ?
S1 Ti1 O1 C1 15.9(2) . . . . ?
O1 Ti1 O2 C23 37.8(4) . . . . ?
N1 Ti1 O2 C23 -18.4(3) . . . . ?
Cl2 Ti1 O2 C23 -103.8(3) . . . . ?
Cl1 Ti1 O2 C23 150.2(3) . . . . ?
S1 Ti1 O2 C23 60.1(3) . . . . ?
O2 Ti1 N1 C21 -31.43(17) . . . . ?
O1 Ti1 N1 C21 164.85(18) . . . . ?
Cl2 Ti1 N1 C21 70.19(16) . . . . ?
Cl1 Ti1 N1 C21 -114.9(3) . . . . ?
S1 Ti1 N1 C21 -117.52(17) . . . . ?
O2 Ti1 N1 C16 104.53(19) . . . . ?
O1 Ti1 N1 C16 -59.19(18) . . . . ?
Cl2 Ti1 N1 C16 -153.86(18) . . . . ?
Cl1 Ti1 N1 C16 21.0(4) . . . . ?
S1 Ti1 N1 C16 18.44(17) . . . . ?
Ti1 O1 C1 C2 -17.9(4) . . . . ?
Ti1 O1 C1 C6 161.5(2) . . . . ?
O1 C1 C2 C3 -178.4(2) . . . . ?
C6 C1 C2 C3 2.3(4) . . . . ?
O1 C1 C2 S1 4.7(3) . . . . ?
C6 C1 C2 S1 -174.6(2) . . . . ?
C15 S1 C2 C3 86.0(3) . . . . ?
Ti1 S1 C2 C3 -172.7(2) . . . . ?
C15 S1 C2 C1 -97.1(2) . . . . ?
Ti1 S1 C2 C1 4.3(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
S1 C2 C3 C4 177.3(2) . . . . ?
C2 C3 C4 C5 -2.7(4) . . . . ?
C2 C3 C4 C7 178.1(3) . . . . ?
C3 C4 C5 C6 2.2(4) . . . . ?
C7 C4 C5 C6 -178.5(3) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C4 C5 C6 C11 -178.0(3) . . . . ?
O1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C5 -2.7(4) . . . . ?
O1 C1 C6 C11 -3.4(4) . . . . ?
C2 C1 C6 C11 175.9(3) . . . . ?
C3 C4 C7 C9 -1.5(4) . . . . ?
C5 C4 C7 C9 179.3(3) . . . . ?
C3 C4 C7 C10 -121.5(3) . . . . ?
C5 C4 C7 C10 59.3(3) . . . . ?
C3 C4 C7 C8 118.9(3) . . . . ?
C5 C4 C7 C8 -60.3(3) . . . . ?
C5 C6 C11 C14 -1.2(4) . . . . ?
C1 C6 C11 C14 -179.7(3) . . . . ?
C5 C6 C11 C13 119.2(3) . . . . ?
C1 C6 C11 C13 -59.2(3) . . . . ?
C5 C6 C11 C12 -120.6(3) . . . . ?
C1 C6 C11 C12 60.9(3) . . . . ?
C2 S1 C15 C20 -61.8(2) . . . . ?
Ti1 S1 C15 C20 -159.6(2) . . . . ?
C2 S1 C15 C16 63.6(2) . . . . ?
Ti1 S1 C15 C16 -34.2(2) . . . . ?
C21 N1 C16 C17 -39.5(3) . . . . ?
Ti1 N1 C16 C17 -172.86(18) . . . . ?
C21 N1 C16 C15 86.9(3) . . . . ?
Ti1 N1 C16 C15 -46.4(3) . . . . ?
C20 C15 C16 N1 178.2(2) . . . . ?
S1 C15 C16 N1 53.0(3) . . . . ?
C20 C15 C16 C17 -53.8(3) . . . . ?
S1 C15 C16 C17 -178.92(19) . . . . ?
N1 C16 C17 C18 -179.0(3) . . . . ?
C15 C16 C17 C18 54.8(3) . . . . ?
C16 C17 C18 C19 -57.7(3) . . . . ?
C17 C18 C19 C20 59.2(4) . . . . ?
C16 C15 C20 C19 54.5(3) . . . . ?
S1 C15 C20 C19 179.5(2) . . . . ?
C18 C19 C20 C15 -57.5(4) . . . . ?
C16 N1 C21 C22 -70.4(3) . . . . ?
Ti1 N1 C21 C22 66.6(3) . . . . ?
N1 C21 C22 C27 128.9(3) . . . . ?
N1 C21 C22 C23 -54.8(3) . . . . ?
Ti1 O2 C23 C24 -144.6(2) . . . . ?
Ti1 O2 C23 C22 36.0(4) . . . . ?
C27 C22 C23 O2 179.7(2) . . . . ?
C21 C22 C23 O2 3.3(4) . . . . ?
C27 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C24 -176.1(2) . . . . ?
O2 C23 C24 C25 -179.7(2) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
O2 C23 C24 C32 -0.2(4) . . . . ?
C22 C23 C24 C32 179.2(2) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C32 C24 C25 C26 -179.1(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C24 C25 C26 C28 178.5(3) . . . . ?
C23 C22 C27 C26 -0.3(4) . . . . ?
C21 C22 C27 C26 176.0(3) . . . . ?
C25 C26 C27 C22 0.4(4) . . . . ?
C28 C26 C27 C22 -178.6(3) . . . . ?
C27 C26 C28 C31 -68.9(3) . . . . ?
C25 C26 C28 C31 112.1(3) . . . . ?
C27 C26 C28 C30 170.6(3) . . . . ?
C25 C26 C28 C30 -8.4(4) . . . . ?
C27 C26 C28 C29 50.6(4) . . . . ?
C25 C26 C28 C29 -128.3(3) . . . . ?
C25 C24 C32 C35 4.1(4) . . . . ?
C23 C24 C32 C35 -175.4(3) . . . . ?
C25 C24 C32 C34 123.7(3) . . . . ?
C23 C24 C32 C34 -55.9(3) . . . . ?
C25 C24 C32 C33 -114.8(3) . . . . ?
C23 C24 C32 C33 65.6(3) . . . . ?
O4 Ti2 S2 C41 176.24(11) . . . . ?
O3 Ti2 S2 C41 -10.39(11) . . . . ?
N2 Ti2 S2 C41 -97.95(11) . . . . ?
Cl3 Ti2 S2 C41 -74.00(15) . . . . ?
Cl4 Ti2 S2 C41 80.59(9) . . . . ?
O4 Ti2 S2 C50 -79.15(11) . . . . ?
O3 Ti2 S2 C50 94.22(11) . . . . ?
N2 Ti2 S2 C50 6.65(11) . . . . ?
Cl3 Ti2 S2 C50 30.61(15) . . . . ?
Cl4 Ti2 S2 C50 -174.80(9) . . . . ?
O4 Ti2 O3 C36 38.9(4) . . . . ?
N2 Ti2 O3 C36 97.7(2) . . . . ?
Cl3 Ti2 O3 C36 -175.6(2) . . . . ?
Cl4 Ti2 O3 C36 -70.9(2) . . . . ?
S2 Ti2 O3 C36 19.1(2) . . . . ?
O3 Ti2 O4 C58 38.0(4) . . . . ?
N2 Ti2 O4 C58 -20.9(3) . . . . ?
Cl3 Ti2 O4 C58 -106.9(3) . . . . ?
Cl4 Ti2 O4 C58 147.0(3) . . . . ?
S2 Ti2 O4 C58 57.4(3) . . . . ?
O4 Ti2 N2 C56 -31.37(17) . . . . ?
O3 Ti2 N2 C56 165.61(17) . . . . ?
Cl3 Ti2 N2 C56 70.36(16) . . . . ?
Cl4 Ti2 N2 C56 -123.2(3) . . . . ?
S2 Ti2 N2 C56 -116.24(17) . . . . ?
O4 Ti2 N2 C51 104.70(18) . . . . ?
O3 Ti2 N2 C51 -58.32(18) . . . . ?
Cl3 Ti2 N2 C51 -153.56(18) . . . . ?
Cl4 Ti2 N2 C51 12.9(4) . . . . ?
S2 Ti2 N2 C51 19.84(17) . . . . ?
Ti2 O3 C36 C41 -21.7(4) . . . . ?
Ti2 O3 C36 C37 157.0(2) . . . . ?
O3 C36 C37 C38 178.4(2) . . . . ?
C41 C36 C37 C38 -3.0(4) . . . . ?
O3 C36 C37 C46 -2.8(4) . . . . ?
C41 C36 C37 C46 175.9(3) . . . . ?
C36 C37 C38 C39 1.2(4) . . . . ?
C46 C37 C38 C39 -177.6(3) . . . . ?
C37 C38 C39 C40 1.3(4) . . . . ?
C37 C38 C39 C42 -178.5(3) . . . . ?
C38 C39 C40 C41 -1.9(4) . . . . ?
C42 C39 C40 C41 177.9(3) . . . . ?
C39 C40 C41 C36 0.1(4) . . . . ?
C39 C40 C41 S2 175.0(2) . . . . ?
O3 C36 C41 C40 -178.9(2) . . . . ?
C37 C36 C41 C40 2.4(4) . . . . ?
O3 C36 C41 S2 6.0(3) . . . . ?
C37 C36 C41 S2 -172.7(2) . . . . ?
C50 S2 C41 C40 88.0(2) . . . . ?
Ti2 S2 C41 C40 -170.1(2) . . . . ?
C50 S2 C41 C36 -96.8(2) . . . . ?
Ti2 S2 C41 C36 5.1(2) . . . . ?
C40 C39 C42 C45 -112.7(3) . . . . ?
C38 C39 C42 C45 67.1(3) . . . . ?
C40 C39 C42 C44 7.2(4) . . . . ?
C38 C39 C42 C44 -172.9(3) . . . . ?
C40 C39 C42 C43 127.7(3) . . . . ?
C38 C39 C42 C43 -52.5(4) . . . . ?
C38 C37 C46 C47 -121.2(3) . . . . ?
C36 C37 C46 C47 60.0(4) . . . . ?
C38 C37 C46 C49 118.0(3) . . . . ?
C36 C37 C46 C49 -60.8(3) . . . . ?
C38 C37 C46 C48 -1.3(4) . . . . ?
C36 C37 C46 C48 179.9(3) . . . . ?
C41 S2 C50 C51 65.6(2) . . . . ?
Ti2 S2 C50 C51 -31.72(19) . . . . ?
C41 S2 C50 C55 -59.2(2) . . . . ?
Ti2 S2 C50 C55 -156.53(18) . . . . ?
C56 N2 C51 C50 85.4(3) . . . . ?
Ti2 N2 C51 C50 -47.7(3) . . . . ?
C56 N2 C51 C52 -40.8(3) . . . . ?
Ti2 N2 C51 C52 -173.89(18) . . . . ?
C55 C50 C51 N2 176.6(2) . . . . ?
S2 C50 C51 N2 51.7(3) . . . . ?
C55 C50 C51 C52 -55.8(3) . . . . ?
S2 C50 C51 C52 179.28(18) . . . . ?
N2 C51 C52 C53 -177.2(2) . . . . ?
C50 C51 C52 C53 56.0(3) . . . . ?
C51 C52 C53 C54 -56.8(3) . . . . ?
C52 C53 C54 C55 57.2(3) . . . . ?
C53 C54 C55 C50 -56.4(3) . . . . ?
C51 C50 C55 C54 56.0(3) . . . . ?
S2 C50 C55 C54 -180.0(2) . . . . ?
C51 N2 C56 C57 -69.4(3) . . . . ?
Ti2 N2 C56 C57 67.6(2) . . . . ?
N2 C56 C57 C62 125.8(3) . . . . ?
N2 C56 C57 C58 -55.5(3) . . . . ?
Ti2 O4 C58 C57 39.7(4) . . . . ?
Ti2 O4 C58 C59 -140.9(2) . . . . ?
C62 C57 C58 O4 -179.7(2) . . . . ?
C56 C57 C58 O4 1.6(4) . . . . ?
C62 C57 C58 C59 0.8(4) . . . . ?
C56 C57 C58 C59 -177.9(2) . . . . ?
O4 C58 C59 C60 178.2(2) . . . . ?
C57 C58 C59 C60 -2.4(4) . . . . ?
O4 C58 C59 C67 -2.5(4) . . . . ?
C57 C58 C59 C67 176.9(2) . . . . ?
C58 C59 C60 C61 2.4(4) . . . . ?
C67 C59 C60 C61 -176.9(3) . . . . ?
C59 C60 C61 C62 -0.8(4) . . . . ?
C59 C60 C61 C63 178.5(3) . . . . ?
C58 C57 C62 C61 0.9(4) . . . . ?
C56 C57 C62 C61 179.6(3) . . . . ?
C60 C61 C62 C57 -0.9(4) . . . . ?
C63 C61 C62 C57 179.7(3) . . . . ?
C62 C61 C63 C65 -174.6(3) . . . . ?
C60 C61 C63 C65 6.1(4) . . . . ?
C62 C61 C63 C64 -54.2(4) . . . . ?
C60 C61 C63 C64 126.6(3) . . . . ?
C62 C61 C63 C66 65.5(3) . . . . ?
C60 C61 C63 C66 -113.7(3) . . . . ?
C60 C59 C67 C69 123.3(3) . . . . ?
C58 C59 C67 C69 -55.9(3) . . . . ?
C60 C59 C67 C70 4.5(4) . . . . ?
C58 C59 C67 C70 -174.7(3) . . . . ?
C60 C59 C67 C68 -115.8(3) . . . . ?
C58 C59 C67 C68 65.0(3) . . . . ?
C77 C71 C72 C73 177.3(7) . . . . ?
C76 C71 C72 C73 -3.4(9) . . . . ?
C71 C72 C73 C74 3.1(10) . . . . ?
C72 C73 C74 C75 -0.6(11) . . . . ?
C73 C74 C75 C76 -1.6(10) . . . . ?
C74 C75 C76 C71 1.1(7) . . . . ?
C77 C71 C76 C75 -179.6(5) . . . . ?
C72 C71 C76 C75 1.0(6) . . . . ?
C83 C78 C79 C80 -1.4(8) . . . . ?
C84 C78 C79 C80 176.4(6) . . . . ?
C78 C79 C80 C81 0.6(9) . . . . ?
C79 C80 C81 C82 0.3(10) . . . . ?
C80 C81 C82 C83 -0.4(8) . . . . ?
C79 C78 C83 C82 1.3(8) . . . . ?
C84 C78 C83 C82 -176.5(5) . . . . ?
C81 C82 C83 C78 -0.4(8) . . . . ?
