#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302874.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_4302874
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_sum            'C35 H55 N O4 S Ti'
_chemical_formula_weight         633.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.864(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5417(12)
_cell_length_b                   16.1424(17)
_cell_length_c                   18.5544(19)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      2.20
_cell_volume                     3432.1(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0989
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39150
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0725
_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)+(0.0516P)²+5.5429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                5892
_reflns_number_total             8560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900903b_si_002_3.cif
_cod_data_source_block           8a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4302874
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_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 0.31912(5) 0.25720(3) 0.47079(3) 0.01800(14) Uani 1 1 d . . .
S1A S 0.45682(9) 0.13626(7) 0.52762(5) 0.0156(2) Uiso 0.80 1 d P A 1
N1A N 0.3777(2) 0.3032(2) 0.58892(15) 0.0128(6) Uiso 0.80 1 d P A 1
C1A C 0.5489(5) 0.2253(4) 0.4257(4) 0.024(2) Uiso 0.80 1 d P A 1
C2A C 0.5581(4) 0.1493(3) 0.4641(2) 0.0186(8) Uiso 0.80 1 d P A 1
C3A C 0.6384(4) 0.0885(3) 0.4504(3) 0.0228(8) Uiso 0.80 1 d P A 1
H3A H 0.6438 0.0387 0.4779 0.027 Uiso 0.80 1 calc PR A 1
C4A C 0.7103(4) 0.1009(3) 0.3969(2) 0.0216(9) Uiso 0.80 1 d P A 1
C5A C 0.6972(3) 0.1754(3) 0.3571(3) 0.0203(9) Uiso 0.80 1 d P A 1
H5A H 0.7450 0.1830 0.3193 0.024 Uiso 0.80 1 calc PR A 1
C6A C 0.6188(4) 0.2391(3) 0.3690(3) 0.0205(12) Uiso 0.80 1 d P A 1
C7A C 0.8002(4) 0.0363(3) 0.3824(3) 0.0333(10) Uiso 0.80 1 d P A 1
H7A H 0.8682 0.0408 0.4193 0.050 Uiso 0.80 1 calc PR A 1
H7B H 0.8246 0.0456 0.3343 0.050 Uiso 0.80 1 calc PR A 1
H7C H 0.7660 -0.0191 0.3844 0.050 Uiso 0.80 1 calc PR A 1
C8A C 0.6071(4) 0.3184(3) 0.3232(3) 0.0212(12) Uiso 0.80 1 d P A 1
C9A C 0.6447(5) 0.3893(3) 0.3785(3) 0.0308(13) Uiso 0.80 1 d P A 1
H9A H 0.5921 0.3904 0.4162 0.046 Uiso 0.80 1 calc PR A 1
H9B H 0.6408 0.4426 0.3530 0.046 Uiso 0.80 1 calc PR A 1
H9C H 0.7248 0.3795 0.4009 0.046 Uiso 0.80 1 calc PR A 1
C10A C 0.6933(4) 0.3187(3) 0.2660(3) 0.0298(12) Uiso 0.80 1 d P A 1
H10A H 0.7734 0.3170 0.2905 0.045 Uiso 0.80 1 calc PR A 1
H10B H 0.6823 0.3692 0.2367 0.045 Uiso 0.80 1 calc PR A 1
H10C H 0.6792 0.2701 0.2346 0.045 Uiso 0.80 1 calc PR A 1
C11A C 0.4841(5) 0.3216(3) 0.2827(3) 0.0266(13) Uiso 0.80 1 d P A 1
H11A H 0.4728 0.2746 0.2491 0.040 Uiso 0.80 1 calc PR A 1
H11B H 0.4738 0.3735 0.2554 0.040 Uiso 0.80 1 calc PR A 1
H11C H 0.4269 0.3186 0.3176 0.040 Uiso 0.80 1 calc PR A 1
C12A C 0.4523(3) 0.3800(2) 0.58328(17) 0.0127(7) Uiso 0.80 1 d P A 1
H12A H 0.4119 0.4183 0.5477 0.019 Uiso 0.80 1 calc PR A 1
H12B H 0.5274 0.3641 0.5677 0.019 Uiso 0.80 1 calc PR A 1
H12C H 0.4657 0.4072 0.6308 0.019 Uiso 0.80 1 calc PR A 1
S1B S 0.3877(5) 0.3466(4) 0.5989(3) 0.0440(12) Uiso 0.20 1 d P A 2
N1B N 0.4693(17) 0.1604(13) 0.5419(11) 0.048(6) Uiso 0.20 1 d P A 2
C1B C 0.5480(12) 0.2292(8) 0.4339(8) 0.007(7) Uiso 0.20 1 d PG A 2
C2B C 0.5405(13) 0.1610(10) 0.4788(8) 0.054(8) Uiso 0.20 1 d PG A 2
C3B C 0.6096(14) 0.0917(8) 0.4715(8) 0.044(6) Uiso 0.20 1 d PG A 2
H3B H 0.6044 0.0451 0.5022 0.053 Uiso 0.20 1 calc PR A 2
C4B C 0.6863(12) 0.0906(6) 0.4191(8) 0.027(4) Uiso 0.20 1 d PG A 2
C5B C 0.6939(10) 0.1588(8) 0.3742(7) 0.020(4) Uiso 0.20 1 d PG A 2
H5B H 0.7463 0.1580 0.3384 0.024 Uiso 0.20 1 calc PR A 2
C6B C 0.6247(11) 0.2281(6) 0.3815(7) 0.004(4) Uiso 0.20 1 d PG A 2
C7B C 0.769(2) 0.0171(16) 0.4048(14) 0.055(6) Uiso 0.20 1 d P A 2
H7B1 H 0.7775 -0.0199 0.4470 0.082 Uiso 0.20 1 calc PR A 2
H7B2 H 0.8456 0.0390 0.3969 0.082 Uiso 0.20 1 calc PR A 2
H7B3 H 0.7355 -0.0136 0.3618 0.082 Uiso 0.20 1 calc PR A 2
C8B C 0.6289(12) 0.3084(9) 0.3374(8) 0.001(3) Uiso 0.20 1 d P A 2
C9B C 0.6147(13) 0.3982(8) 0.3647(8) 0.004(3) Uiso 0.20 1 d P A 2
H9B1 H 0.5959 0.4352 0.3230 0.006 Uiso 0.20 1 calc PR A 2
H9B2 H 0.6877 0.4162 0.3927 0.006 Uiso 0.20 1 calc PR A 2
H9B3 H 0.5516 0.4000 0.3956 0.006 Uiso 0.20 1 calc PR A 2
C10B C 0.7188(13) 0.3061(9) 0.2822(8) 0.008(3) Uiso 0.20 1 d P A 2
H10D H 0.7215 0.3603 0.2587 0.012 Uiso 0.20 1 calc PR A 2
H10E H 0.6961 0.2637 0.2454 0.012 Uiso 0.20 1 calc PR A 2
H10F H 0.7961 0.2929 0.3075 0.012 Uiso 0.20 1 calc PR A 2
C11B C 0.5092(17) 0.3311(12) 0.2938(10) 0.018(4) Uiso 0.20 1 d P A 2
H11D H 0.4505 0.3379 0.3274 0.028 Uiso 0.20 1 calc PR A 2
H11E H 0.4849 0.2866 0.2593 0.028 Uiso 0.20 1 calc PR A 2
H11F H 0.5168 0.3829 0.2673 0.028 Uiso 0.20 1 calc PR A 2
C12B C 0.401(2) 0.1040(16) 0.5509(14) 0.062(6) Uiso 0.20 1 d P A 2
H12D H 0.4452 0.0549 0.5692 0.093 Uiso 0.20 1 calc PR A 2
H12E H 0.3550 0.0907 0.5045 0.093 Uiso 0.20 1 calc PR A 2
H12F H 0.3490 0.1213 0.5860 0.093 Uiso 0.20 1 calc PR A 2
O1 O 0.47313(18) 0.28372(13) 0.44417(11) 0.0222(5) Uani 1 1 d . A .
O2 O 0.20481(18) 0.21783(14) 0.53153(11) 0.0234(5) Uani 1 1 d . A .
O3 O 0.25558(18) 0.35440(13) 0.44404(11) 0.0226(5) Uani 1 1 d . A .
O4 O 0.27862(19) 0.18451(13) 0.39935(11) 0.0251(5) Uani 1 1 d . A .
C13 C 0.5292(3) 0.1946(2) 0.60681(15) 0.0226(7) Uani 1 1 d . . .
H13 H 0.5859 0.2348 0.5897 0.027 Uiso 1 1 calc R A 1
C14 C 0.4370(3) 0.2425(2) 0.64285(16) 0.0232(7) Uani 1 1 d . A .
H14 H 0.3764 0.2015 0.6535 0.028 Uiso 1 1 calc R B 1
C15 C 0.4895(3) 0.2785(2) 0.71568(17) 0.0290(7) Uani 1 1 d . . .
H15A H 0.4267 0.3047 0.7398 0.035 Uiso 1 1 calc R A .
H15B H 0.5465 0.3221 0.7070 0.035 Uiso 1 1 calc R . .
C16 C 0.5504(3) 0.2128(2) 0.76621(18) 0.0325(8) Uani 1 1 d . A .
H16A H 0.5842 0.2388 0.8123 0.039 Uiso 1 1 calc R . .
H16B H 0.4932 0.1705 0.7775 0.039 Uiso 1 1 calc R . .
C17 C 0.6470(3) 0.1719(2) 0.72929(18) 0.0355(8) Uani 1 1 d . . .
H17A H 0.7058 0.2139 0.7197 0.043 Uiso 1 1 calc R A .
H17B H 0.6864 0.1290 0.7616 0.043 Uiso 1 1 calc R . .
C18 C 0.5953(3) 0.1323(2) 0.65813(17) 0.0294(7) Uani 1 1 d . A .
H18A H 0.5416 0.0873 0.6686 0.035 Uiso 1 1 calc R . .
H18B H 0.6590 0.1075 0.6340 0.035 Uiso 1 1 calc R . .
C19 C 0.2608(3) 0.3263(2) 0.61112(16) 0.0241(7) Uani 1 1 d . . .
C20 C 0.1730(3) 0.27556(19) 0.57739(16) 0.0209(6) Uani 1 1 d . A .
C21 C 0.0554(3) 0.28865(19) 0.58981(16) 0.0199(6) Uani 1 1 d . . .
C22 C 0.0341(3) 0.35259(19) 0.63648(16) 0.0242(7) Uani 1 1 d . A .
H22 H -0.0439 0.3619 0.6461 0.029 Uiso 1 1 calc R . .
C23 C 0.1222(3) 0.40392(19) 0.66989(17) 0.0276(7) Uani 1 1 d . . .
C24 C 0.2367(3) 0.3896(2) 0.65689(17) 0.0274(7) Uani 1 1 d . A .
H24 H 0.2981 0.4233 0.6795 0.033 Uiso 1 1 calc R C 2
C25 C 0.0912(3) 0.4751(2) 0.7166(2) 0.0363(8) Uani 1 1 d . A .
H25A H 0.0928 0.4563 0.7669 0.054 Uiso 1 1 calc R . .
H25B H 0.0128 0.4952 0.6989 0.054 Uiso 1 1 calc R . .
H25C H 0.1478 0.5200 0.7143 0.054 Uiso 1 1 calc R . .
C26 C -0.0424(3) 0.2374(2) 0.54790(17) 0.0247(7) Uani 1 1 d . A .
C27 C -0.0233(3) 0.1448(2) 0.56362(19) 0.0307(8) Uani 1 1 d . . .
H27A H 0.0525 0.1279 0.5497 0.046 Uiso 1 1 calc R A .
H27B H -0.0854 0.1128 0.5357 0.046 Uiso 1 1 calc R . .
H27C H -0.0247 0.1345 0.6156 0.046 Uiso 1 1 calc R . .
C28 C -0.0428(3) 0.2543(2) 0.46587(17) 0.0312(8) Uani 1 1 d . . .
H28A H -0.0568 0.3134 0.4562 0.047 Uiso 1 1 calc R A .
H28B H -0.1047 0.2217 0.4384 0.047 Uiso 1 1 calc R . .
H28C H 0.0328 0.2386 0.4510 0.047 Uiso 1 1 calc R . .
C29 C -0.1627(3) 0.2608(2) 0.5678(2) 0.0358(8) Uani 1 1 d . . .
H29A H -0.1655 0.2505 0.6197 0.054 Uiso 1 1 calc R A .
H29B H -0.2224 0.2272 0.5393 0.054 Uiso 1 1 calc R . .
H29C H -0.1775 0.3196 0.5574 0.054 Uiso 1 1 calc R . .
C30 C 0.2044(3) 0.4291(2) 0.41755(18) 0.0272(7) Uani 1 1 d . . .
H30 H 0.1453 0.4156 0.3753 0.033 Uiso 1 1 calc R A .
C31 C 0.1417(3) 0.4707(2) 0.4744(2) 0.0354(8) Uani 1 1 d . A .
H31A H 0.0893 0.4309 0.4938 0.053 Uiso 1 1 calc R . .
H31B H 0.0961 0.5175 0.4525 0.053 Uiso 1 1 calc R . .
H31C H 0.1988 0.4909 0.5138 0.053 Uiso 1 1 calc R . .
C32 C 0.2958(3) 0.4841(2) 0.3906(2) 0.0366(9) Uani 1 1 d . A .
H32A H 0.3547 0.4985 0.4311 0.055 Uiso 1 1 calc R . .
H32B H 0.2589 0.5347 0.3697 0.055 Uiso 1 1 calc R . .
H32C H 0.3333 0.4546 0.3533 0.055 Uiso 1 1 calc R . .
C33 C 0.2734(3) 0.1020(2) 0.37182(19) 0.0345(8) Uani 1 1 d . . .
H33 H 0.3292 0.0673 0.4044 0.041 Uiso 1 1 calc R A .
C34 C 0.3118(4) 0.1010(3) 0.2975(2) 0.0542(12) Uani 1 1 d . A .
H34A H 0.2578 0.1343 0.2645 0.081 Uiso 1 1 calc R . .
H34B H 0.3122 0.0439 0.2797 0.081 Uiso 1 1 calc R . .
H34C H 0.3905 0.1243 0.2996 0.081 Uiso 1 1 calc R . .
C35 C 0.1527(4) 0.0682(3) 0.3744(3) 0.0542(12) Uani 1 1 d . A .
H35A H 0.1346 0.0685 0.4247 0.081 Uiso 1 1 calc R . .
H35B H 0.1488 0.0113 0.3559 0.081 Uiso 1 1 calc R . .
H35C H 0.0961 0.1027 0.3444 0.081 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2780 0.4460 '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
O3 Ti O4 108.02(10) . . ?
O3 Ti O2 99.48(9) . . ?
O4 Ti O2 94.58(10) . . ?
O3 Ti O1 95.38(9) . . ?
O4 Ti O1 96.99(9) . . ?
O2 Ti O1 157.33(9) . . ?
O3 Ti N1A 92.58(10) . . ?
O4 Ti N1A 157.47(11) . . ?
O2 Ti N1A 72.55(10) . . ?
O1 Ti N1A 89.85(10) . . ?
O3 Ti N1B 155.3(5) . . ?
O4 Ti N1B 94.7(5) . . ?
O2 Ti N1B 88.1(4) . . ?
O1 Ti N1B 71.6(5) . . ?
N1A Ti N1B 67.1(5) . . ?
O3 Ti S1A 165.35(8) . . ?
O4 Ti S1A 84.43(8) . . ?
O2 Ti S1A 86.84(7) . . ?
O1 Ti S1A 75.01(7) . . ?
N1A Ti S1A 76.62(8) . . ?
N1B Ti S1A 10.5(5) . . ?
O3 Ti S1B 81.27(14) . . ?
O4 Ti S1B 169.86(14) . . ?
O2 Ti S1B 79.59(13) . . ?
O1 Ti S1B 85.91(13) . . ?
N1A Ti S1B 12.39(13) . . ?
N1B Ti S1B 76.9(5) . . ?
S1A Ti S1B 86.96(12) . . ?
C2A S1A C13 101.35(17) . . ?
C2A S1A Ti 93.42(13) . . ?
C13 S1A Ti 97.60(11) . . ?
C19 N1A C14 109.3(2) . . ?
C19 N1A C12A 110.5(3) . . ?
C14 N1A C12A 111.1(2) . . ?
C19 N1A Ti 99.61(18) . . ?
C14 N1A Ti 118.3(2) . . ?
C12A N1A Ti 107.30(18) . . ?
O1 C1A C2A 119.1(5) . . ?
O1 C1A C6A 121.2(5) . . ?
C2A C1A C6A 119.7(5) . . ?
C3A C2A C1A 122.0(4) . . ?
C3A C2A S1A 123.0(3) . . ?
C1A C2A S1A 115.0(4) . . ?
C4A C3A C2A 119.9(4) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 117.6(4) . . ?
C3A C4A C7A 120.6(4) . . ?
C5A C4A C7A 121.7(4) . . ?
C6A C5A C4A 125.0(4) . . ?
C6A C5A H5A 117.5 . . ?
C4A C5A H5A 117.5 . . ?
C5A C6A C1A 115.8(5) . . ?
C5A C6A C8A 122.7(4) . . ?
C1A C6A C8A 121.4(4) . . ?
C11A C8A C6A 108.5(4) . . ?
C11A C8A C10A 107.5(4) . . ?
C6A C8A C10A 111.2(4) . . ?
C11A C8A C9A 117.9(4) . . ?
C6A C8A C9A 104.5(4) . . ?
C10A C8A C9A 107.3(4) . . ?
C19 S1B C14 89.5(3) . . ?
C14 S1B C24 105.8(3) . . ?
C19 S1B Ti 80.7(3) . . ?
C14 S1B Ti 87.1(2) . . ?
C24 S1B Ti 113.8(2) . . ?
C12B N1B C13 115(2) . . ?
C12B N1B C2B 122(2) . . ?
C13 N1B C2B 113.5(15) . . ?
C12B N1B Ti 96.7(16) . . ?
C13 N1B Ti 115.2(12) . . ?
C2B N1B Ti 89.6(11) . . ?
O1 C1B C2B 111.6(10) . . ?
O1 C1B C6B 128.2(10) . . ?
C2B C1B C6B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B N1B 116.3(13) . . ?
C1B C2B N1B 123.4(13) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B C7B 114.5(14) . . ?
C3B C4B C7B 125.5(14) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B C8B 124.8(9) . . ?
C1B C6B C8B 115.1(9) . . ?
C4B C7B H7B1 109.5 . . ?
C4B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C4B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6B C8B C10B 113.6(11) . . ?
C6B C8B C9B 127.1(11) . . ?
C10B C8B C9B 110.2(11) . . ?
C6B C8B C11B 113.1(12) . . ?
C10B C8B C11B 106.7(13) . . ?
C9B C8B C11B 80.1(12) . . ?
C8B C9B H9B1 109.5 . . ?
C8B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
N1B C12B H12D 109.5 . . ?
N1B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
N1B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C1B O1 Ti 123.1(7) . . ?
C1A O1 Ti 123.1(3) . . ?
C20 O2 Ti 113.39(18) . . ?
C30 O3 Ti 175.7(2) . . ?
C33 O4 Ti 150.9(2) . . ?
N1B C13 C18 115.3(9) . . ?
N1B C13 C14 105.8(8) . . ?
C18 C13 C14 112.5(2) . . ?
C18 C13 S1A 107.7(2) . . ?
C14 C13 S1A 109.4(2) . . ?
N1B C13 H13 104.7 . . ?
C18 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
S1A C13 H13 109.1 . . ?
N1A C14 C15 116.2(3) . . ?
N1A C14 C13 108.8(2) . . ?
C15 C14 C13 110.8(2) . . ?
C15 C14 S1B 96.2(3) . . ?
C13 C14 S1B 116.2(3) . . ?
N1A C14 H14 106.8 . . ?
C15 C14 H14 106.8 . . ?
C13 C14 H14 106.8 . . ?
S1B C14 H14 119.0 . . ?
C14 C15 C16 112.5(3) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 109.4(3) . . ?
C17 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 109.8(3) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C13 112.3(3) . . ?
C17 C18 H18A 109.1 . . ?
C13 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C13 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C24 C19 C20 121.6(3) . . ?
C24 C19 N1A 127.3(3) . . ?
C20 C19 N1A 111.1(3) . . ?
C24 C19 S1B 101.4(3) . . ?
C20 C19 S1B 135.4(3) . . ?
N1A C19 S1B 27.7(2) . . ?
O2 C20 C19 117.0(3) . . ?
O2 C20 C21 123.1(3) . . ?
C19 C20 C21 119.9(3) . . ?
C22 C21 C20 117.1(3) . . ?
C22 C21 C26 122.9(3) . . ?
C20 C21 C26 119.8(3) . . ?
C21 C22 C23 122.9(3) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C24 C23 C22 118.7(3) . . ?
C24 C23 C25 121.5(3) . . ?
C22 C23 C25 119.8(3) . . ?
C19 C24 C23 119.8(3) . . ?
C23 C24 S1B 159.2(3) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
S1B C24 H24 79.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C21 112.3(3) . . ?
C29 C26 C27 108.0(3) . . ?
C21 C26 C27 110.4(3) . . ?
C29 C26 C28 107.4(3) . . ?
C21 C26 C28 108.6(2) . . ?
C27 C26 C28 110.0(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C31 110.8(3) . . ?
O3 C30 C32 109.8(3) . . ?
C31 C30 C32 112.5(3) . . ?
O3 C30 H30 107.8 . . ?
C31 C30 H30 107.8 . . ?
C32 C30 H30 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 C34 109.6(3) . . ?
O4 C33 C35 109.1(3) . . ?
C34 C33 C35 113.8(4) . . ?
O4 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 O3 1.777(2) . ?
Ti O4 1.790(2) . ?
Ti O2 1.942(2) . ?
Ti O1 1.949(2) . ?
Ti N1A 2.336(3) . ?
Ti N1B 2.58(2) . ?
Ti S1A 2.6550(11) . ?
Ti S1B 2.813(6) . ?
S1A C2A 1.769(5) . ?
S1A C13 1.858(3) . ?
N1A C19 1.504(4) . ?
N1A C14 1.505(4) . ?
N1A C12A 1.521(4) . ?
C1A O1 1.358(6) . ?
C1A C2A 1.416(6) . ?
C1A C6A 1.418(7) . ?
C2A C3A 1.393(6) . ?
C3A C4A 1.382(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.409(6) . ?
C4A C7A 1.518(6) . ?
C5A C6A 1.404(6) . ?
C5A H5A 0.9500 . ?
C6A C8A 1.533(7) . ?
C7A H7A 0.9800 . ?
C7A H7B 0.9800 . ?
C7A H7C 0.9800 . ?
C8A C11A 1.525(7) . ?
C8A C10A 1.540(7) . ?
C8A C9A 1.563(7) . ?
C9A H9A 0.9800 . ?
C9A H9B 0.9800 . ?
C9A H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
S1B C19 1.543(6) . ?
S1B C14 1.923(7) . ?
S1B C24 2.263(7) . ?
N1B C12B 1.23(3) . ?
N1B C13 1.43(2) . ?
N1B C2B 1.51(2) . ?
C1B O1 1.264(9) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.56(3) . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B C8B 1.538(17) . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B C10B 1.542(19) . ?
C8B C9B 1.551(19) . ?
C8B C11B 1.56(2) . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
O2 C20 1.342(4) . ?
O3 C30 1.405(4) . ?
O4 C33 1.425(4) . ?
C13 C18 1.525(4) . ?
C13 C14 1.532(4) . ?
C13 H13 1.0000 . ?
C14 C15 1.528(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.531(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.378(5) . ?
C19 C20 1.392(4) . ?
C20 C21 1.420(4) . ?
C21 C22 1.388(4) . ?
C21 C26 1.534(4) . ?
C22 C23 1.398(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(5) . ?
C23 C25 1.508(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.526(4) . ?
C26 C27 1.535(5) . ?
C26 C28 1.545(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
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 C31 1.507(4) . ?
C30 C32 1.509(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.499(5) . ?
C33 C35 1.502(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O3 Ti S1A C2A -75.0(3) . . . . ?
O4 Ti S1A C2A 73.93(16) . . . . ?
O2 Ti S1A C2A 168.84(16) . . . . ?
O1 Ti S1A C2A -24.86(16) . . . . ?
N1A Ti S1A C2A -118.35(16) . . . . ?
N1B Ti S1A C2A -95(2) . . . . ?
S1B Ti S1A C2A -111.43(18) . . . . ?
O3 Ti S1A C13 27.0(3) . . . . ?
O4 Ti S1A C13 175.86(12) . . . . ?
O2 Ti S1A C13 -89.22(12) . . . . ?
O1 Ti S1A C13 77.08(12) . . . . ?
N1A Ti S1A C13 -16.41(12) . . . . ?
N1B Ti S1A C13 7(2) . . . . ?
S1B Ti S1A C13 -9.49(15) . . . . ?
O3 Ti N1A C19 59.25(19) . . . . ?
O4 Ti N1A C19 -97.2(3) . . . . ?
O2 Ti N1A C19 -39.88(18) . . . . ?
O1 Ti N1A C19 154.63(19) . . . . ?
N1B Ti N1A C19 -135.3(5) . . . . ?
S1A Ti N1A C19 -130.76(19) . . . . ?
S1B Ti N1A C19 83.3(7) . . . . ?
O3 Ti N1A C14 177.4(2) . . . . ?
O4 Ti N1A C14 21.0(4) . . . . ?
O2 Ti N1A C14 78.3(2) . . . . ?
O1 Ti N1A C14 -87.2(2) . . . . ?
N1B Ti N1A C14 -17.1(5) . . . . ?
S1A Ti N1A C14 -12.57(19) . . . . ?
S1B Ti N1A C14 -158.5(8) . . . . ?
O3 Ti N1A C12A -55.9(2) . . . . ?
O4 Ti N1A C12A 147.6(2) . . . . ?
O2 Ti N1A C12A -155.0(2) . . . . ?
O1 Ti N1A C12A 39.5(2) . . . . ?
N1B Ti N1A C12A 109.5(5) . . . . ?
S1A Ti N1A C12A 114.1(2) . . . . ?
S1B Ti N1A C12A -31.8(6) . . . . ?
O1 C1A C2A C3A -176.5(4) . . . . ?
C6A C1A C2A C3A 3.4(7) . . . . ?
O1 C1A C2A S1A 5.6(6) . . . . ?
C6A C1A C2A S1A -174.4(4) . . . . ?
C13 S1A C2A C3A 100.3(3) . . . . ?
Ti S1A C2A C3A -161.2(3) . . . . ?
C13 S1A C2A C1A -81.9(4) . . . . ?
Ti S1A C2A C1A 16.6(4) . . . . ?
C1A C2A C3A C4A -1.5(6) . . . . ?
S1A C2A C3A C4A 176.1(3) . . . . ?
C2A C3A C4A C5A -1.0(5) . . . . ?
C2A C3A C4A C7A 178.6(4) . . . . ?
C3A C4A C5A C6A 1.9(6) . . . . ?
C7A C4A C5A C6A -177.8(4) . . . . ?
C4A C5A C6A C1A -0.1(6) . . . . ?
C4A C5A C6A C8A -179.2(4) . . . . ?
O1 C1A C6A C5A 177.4(5) . . . . ?
C2A C1A C6A C5A -2.5(6) . . . . ?
O1 C1A C6A C8A -3.5(7) . . . . ?
C2A C1A C6A C8A 176.6(5) . . . . ?
C5A C6A C8A C11A 116.4(5) . . . . ?
C1A C6A C8A C11A -62.6(6) . . . . ?
C5A C6A C8A C10A -1.6(6) . . . . ?
C1A C6A C8A C10A 179.4(4) . . . . ?
C5A C6A C8A C9A -117.1(5) . . . . ?
C1A C6A C8A C9A 63.9(5) . . . . ?
O3 Ti S1B C19 80.4(2) . . . . ?
O4 Ti S1B C19 -76.5(8) . . . . ?
O2 Ti S1B C19 -21.0(2) . . . . ?
O1 Ti S1B C19 176.5(3) . . . . ?
N1A Ti S1B C19 -75.3(7) . . . . ?
N1B Ti S1B C19 -111.4(5) . . . . ?
S1A Ti S1B C19 -108.4(2) . . . . ?
O3 Ti S1B C14 170.3(2) . . . . ?
O4 Ti S1B C14 13.4(9) . . . . ?
O2 Ti S1B C14 68.90(19) . . . . ?
O1 Ti S1B C14 -93.61(19) . . . . ?
N1A Ti S1B C14 14.6(5) . . . . ?
N1B Ti S1B C14 -21.5(5) . . . . ?
S1A Ti S1B C14 -18.44(18) . . . . ?
O3 Ti S1B C24 64.3(2) . . . . ?
O4 Ti S1B C24 -92.6(8) . . . . ?
O2 Ti S1B C24 -37.1(2) . . . . ?
O1 Ti S1B C24 160.4(2) . . . . ?
N1A Ti S1B C24 -91.3(7) . . . . ?
N1B Ti S1B C24 -127.5(5) . . . . ?
S1A Ti S1B C24 -124.4(2) . . . . ?
O3 Ti N1B C12B 144.2(14) . . . . ?
O4 Ti N1B C12B -58.9(17) . . . . ?
O2 Ti N1B C12B 35.5(17) . . . . ?
O1 Ti N1B C12B -154.8(18) . . . . ?
N1A Ti N1B C12B 107.3(17) . . . . ?
S1A Ti N1B C12B -48(2) . . . . ?
S1B Ti N1B C12B 115.2(17) . . . . ?
O3 Ti N1B C13 22(2) . . . . ?
O4 Ti N1B C13 179.0(11) . . . . ?
O2 Ti N1B C13 -86.6(11) . . . . ?
O1 Ti N1B C13 83.2(11) . . . . ?
N1A Ti N1B C13 -14.7(9) . . . . ?
S1A Ti N1B C13 -170(4) . . . . ?
S1B Ti N1B C13 -6.8(10) . . . . ?
O3 Ti N1B C2B -93.8(14) . . . . ?
O4 Ti N1B C2B 63.1(11) . . . . ?
O2 Ti N1B C2B 157.5(11) . . . . ?
O1 Ti N1B C2B -32.8(10) . . . . ?
N1A Ti N1B C2B -130.6(12) . . . . ?
S1A Ti N1B C2B 74(2) . . . . ?
S1B Ti N1B C2B -122.7(11) . . . . ?
O1 C1B C2B C3B 174.9(13) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
O1 C1B C2B N1B -11.7(14) . . . . ?
C6B C1B C2B N1B 173.4(17) . . . . ?
C12B N1B C2B C3B -55(3) . . . . ?
C13 N1B C2B C3B 89.5(16) . . . . ?
Ti N1B C2B C3B -153.1(8) . . . . ?
C12B N1B C2B C1B 131(2) . . . . ?
C13 N1B C2B C1B -84.1(16) . . . . ?
Ti N1B C2B C1B 33.4(13) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
N1B C2B C3B C4B -173.8(16) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C7B -180.0(16) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C7B C4B C5B C6B 180.0(14) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C4B C5B C6B C8B 177.3(13) . . . . ?
O1 C1B C6B C5B -174.0(16) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
O1 C1B C6B C8B 8.4(15) . . . . ?
C2B C1B C6B C8B -177.6(12) . . . . ?
C5B C6B C8B C10B 0.0(17) . . . . ?
C1B C6B C8B C10B 177.5(10) . . . . ?
C5B C6B C8B C9B -143.2(13) . . . . ?
C1B C6B C8B C9B 34.3(17) . . . . ?
C5B C6B C8B C11B 121.8(13) . . . . ?
C1B C6B C8B C11B -60.8(14) . . . . ?
C2B C1B O1 C1A -125(9) . . . . ?
C6B C1B O1 C1A 49(8) . . . . ?
C2B C1B O1 Ti -33.3(10) . . . . ?
C6B C1B O1 Ti 141.2(9) . . . . ?
C2A C1A O1 C1B 53(8) . . . . ?
C6A C1A O1 C1B -127(9) . . . . ?
C2A C1A O1 Ti -39.1(6) . . . . ?
C6A C1A O1 Ti 141.0(4) . . . . ?
O3 Ti O1 C1B -160.9(9) . . . . ?
O4 Ti O1 C1B -52.0(9) . . . . ?
O2 Ti O1 C1B 68.2(9) . . . . ?
N1A Ti O1 C1B 106.5(9) . . . . ?
N1B Ti O1 C1B 40.7(10) . . . . ?
S1A Ti O1 C1B 30.3(9) . . . . ?
S1B Ti O1 C1B 118.3(9) . . . . ?
O3 Ti O1 C1A -153.8(4) . . . . ?
O4 Ti O1 C1A -44.8(4) . . . . ?
O2 Ti O1 C1A 75.3(4) . . . . ?
N1A Ti O1 C1A 113.6(4) . . . . ?
N1B Ti O1 C1A 47.8(6) . . . . ?
S1A Ti O1 C1A 37.5(4) . . . . ?
S1B Ti O1 C1A 125.4(4) . . . . ?
O3 Ti O2 C20 -45.4(2) . . . . ?
O4 Ti O2 C20 -154.50(19) . . . . ?
O1 Ti O2 C20 84.9(3) . . . . ?
N1A Ti O2 C20 44.38(19) . . . . ?
N1B Ti O2 C20 110.9(5) . . . . ?
S1A Ti O2 C20 121.34(19) . . . . ?
S1B Ti O2 C20 33.9(2) . . . . ?
O3 Ti O4 C33 -171.0(4) . . . . ?
O2 Ti O4 C33 -69.4(4) . . . . ?
O1 Ti O4 C33 91.0(4) . . . . ?
N1A Ti O4 C33 -15.8(6) . . . . ?
N1B Ti O4 C33 19.0(6) . . . . ?
S1A Ti O4 C33 16.9(4) . . . . ?
S1B Ti O4 C33 -15.1(10) . . . . ?
C12B N1B C13 C18 54(2) . . . . ?
C2B N1B C13 C18 -92.7(14) . . . . ?
Ti N1B C13 C18 165.9(5) . . . . ?
C12B N1B C13 C14 -71(2) . . . . ?
C2B N1B C13 C14 142.3(12) . . . . ?
Ti N1B C13 C14 40.9(11) . . . . ?
C12B N1B C13 S1A 48(5) . . . . ?
C2B N1B C13 S1A -99(6) . . . . ?
Ti N1B C13 S1A 160(7) . . . . ?
C2A S1A C13 N1B 77(6) . . . . ?
Ti S1A C13 N1B -18(6) . . . . ?
C2A S1A C13 C18 -97.0(2) . . . . ?
Ti S1A C13 C18 167.98(19) . . . . ?
C2A S1A C13 C14 140.5(2) . . . . ?
Ti S1A C13 C14 45.5(2) . . . . ?
C19 N1A C14 C15 -75.7(3) . . . . ?
C12A N1A C14 C15 46.5(3) . . . . ?
Ti N1A C14 C15 171.3(2) . . . . ?
C19 N1A C14 C13 158.4(3) . . . . ?
C12A N1A C14 C13 -79.4(3) . . . . ?
Ti N1A C14 C13 45.4(3) . . . . ?
C19 N1A C14 S1B -86.5(6) . . . . ?
C12A N1A C14 S1B 35.8(6) . . . . ?
Ti N1A C14 S1B 160.6(7) . . . . ?
N1B C13 C14 N1A -54.2(9) . . . . ?
C18 C13 C14 N1A 179.1(3) . . . . ?
S1A C13 C14 N1A -61.3(3) . . . . ?
N1B C13 C14 C15 176.9(9) . . . . ?
C18 C13 C14 C15 50.2(4) . . . . ?
S1A C13 C14 C15 169.7(2) . . . . ?
N1B C13 C14 S1B -74.6(9) . . . . ?
C18 C13 C14 S1B 158.6(3) . . . . ?
S1A C13 C14 S1B -81.8(3) . . . . ?
C19 S1B C14 N1A 66.7(6) . . . . ?
C24 S1B C14 N1A 99.9(7) . . . . ?
Ti S1B C14 N1A -14.1(5) . . . . ?
C19 S1B C14 C15 -103.7(3) . . . . ?
C24 S1B C14 C15 -70.5(3) . . . . ?
Ti S1B C14 C15 175.6(2) . . . . ?
C19 S1B C14 C13 139.4(3) . . . . ?
C24 S1B C14 C13 172.6(3) . . . . ?
Ti S1B C14 C13 58.7(3) . . . . ?
N1A C14 C15 C16 -178.6(3) . . . . ?
C13 C14 C15 C16 -53.7(4) . . . . ?
S1B C14 C15 C16 -174.9(3) . . . . ?
C14 C15 C16 C17 58.5(4) . . . . ?
C15 C16 C17 C18 -59.0(4) . . . . ?
C16 C17 C18 C13 57.2(4) . . . . ?
N1B C13 C18 C17 -174.4(9) . . . . ?
C14 C13 C18 C17 -52.9(4) . . . . ?
S1A C13 C18 C17 -173.5(2) . . . . ?
C14 N1A C19 C24 88.6(4) . . . . ?
C12A N1A C19 C24 -34.0(4) . . . . ?
Ti N1A C19 C24 -146.7(3) . . . . ?
C14 N1A C19 C20 -93.0(3) . . . . ?
C12A N1A C19 C20 144.4(3) . . . . ?
Ti N1A C19 C20 31.7(3) . . . . ?
C14 N1A C19 S1B 112.0(6) . . . . ?
C12A N1A C19 S1B -10.6(5) . . . . ?
Ti N1A C19 S1B -123.3(5) . . . . ?
C14 S1B C19 C24 118.0(3) . . . . ?
Ti S1B C19 C24 -154.9(2) . . . . ?
C14 S1B C19 C20 -77.4(5) . . . . ?
C24 S1B C19 C20 164.7(6) . . . . ?
Ti S1B C19 C20 9.8(4) . . . . ?
C14 S1B C19 N1A -43.2(4) . . . . ?
C24 S1B C19 N1A -161.2(5) . . . . ?
Ti S1B C19 N1A 43.9(4) . . . . ?
Ti O2 C20 C19 -40.7(3) . . . . ?
Ti O2 C20 C21 136.5(2) . . . . ?
C24 C19 C20 O2 177.4(3) . . . . ?
N1A C19 C20 O2 -1.2(4) . . . . ?
S1B C19 C20 O2 15.1(6) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
N1A C19 C20 C21 -178.4(3) . . . . ?
S1B C19 C20 C21 -162.2(4) . . . . ?
O2 C20 C21 C22 -177.5(3) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
O2 C20 C21 C26 -2.1(4) . . . . ?
C19 C20 C21 C26 175.0(3) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C26 C21 C22 C23 -174.3(3) . . . . ?
C21 C22 C23 C24 -1.1(5) . . . . ?
C21 C22 C23 C25 176.6(3) . . . . ?
C20 C19 C24 C23 -0.3(5) . . . . ?
N1A C19 C24 C23 178.0(3) . . . . ?
S1B C19 C24 C23 167.1(3) . . . . ?
C20 C19 C24 S1B -167.4(4) . . . . ?
N1A C19 C24 S1B 10.9(3) . . . . ?
C22 C23 C24 C19 0.8(4) . . . . ?
C25 C23 C24 C19 -176.9(3) . . . . ?
C22 C23 C24 S1B 25.6(9) . . . . ?
C25 C23 C24 S1B -152.1(7) . . . . ?
C14 S1B C24 C19 -66.6(3) . . . . ?
Ti S1B C24 C19 27.2(2) . . . . ?
C19 S1B C24 C23 -33.0(8) . . . . ?
C14 S1B C24 C23 -99.6(8) . . . . ?
Ti S1B C24 C23 -5.8(9) . . . . ?
C22 C21 C26 C29 -4.2(4) . . . . ?
C20 C21 C26 C29 -179.4(3) . . . . ?
C22 C21 C26 C27 -124.8(3) . . . . ?
C20 C21 C26 C27 60.0(4) . . . . ?
C22 C21 C26 C28 114.5(3) . . . . ?
C20 C21 C26 C28 -60.7(4) . . . . ?
Ti O4 C33 C34 -133.6(4) . . . . ?
Ti O4 C33 C35 101.2(5) . . . . ?
