#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/50/4075097.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_4075097
loop_
_publ_author_name
'Beckerle, Klaus'
'Manivannan, Ramanujachary'
'Spaniol, Thomas P.'
'Okuda, Jun'
_publ_section_title
;
 Living Isospecific Styrene Polymerization by Chiral Benzyl Titanium
 Complexes That Contain a Tetradentate [OSSO]-Type Bis(phenolato) Ligand
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3019
_journal_paper_doi               10.1021/om060047e
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C47.5 H62 O2 S2 Ti'
_chemical_formula_weight         777.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.389(5)
_cell_angle_beta                 102.912(5)
_cell_angle_gamma                103.148(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4075(18)
_cell_length_b                   15.683(3)
_cell_length_c                   16.292(3)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.24
_cell_volume                     2165.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25373
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0422
_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)+(0.0511P)²+0.6305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                6822
_reflns_number_total             8507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060047esi20060117_123020.cif
_cod_data_source_block           rm1
_cod_original_formula_sum        'C47.50 H62 O2 S2 Ti'
_cod_database_code               4075097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.20370(4) 0.25572(2) 0.24410(2) 0.01695(10) Uani 1 1 d . . .
S1 S 0.44655(6) 0.30917(3) 0.16887(3) 0.02198(12) Uani 1 1 d . . .
S2 S 0.47104(5) 0.30341(3) 0.37847(3) 0.02042(12) Uani 1 1 d . . .
O1 O 0.24461(14) 0.38228(8) 0.25987(9) 0.0185(3) Uani 1 1 d . . .
O2 O 0.24580(14) 0.14506(8) 0.24721(8) 0.0190(3) Uani 1 1 d . . .
C1 C 0.3347(2) 0.44842(12) 0.23840(12) 0.0170(4) Uani 1 1 d . . .
C2 C 0.4435(2) 0.42626(13) 0.19637(12) 0.0188(4) Uani 1 1 d . . .
C3 C 0.5409(2) 0.49234(13) 0.17357(13) 0.0210(4) Uani 1 1 d . . .
H3 H 0.6133 0.4757 0.1455 0.025 Uiso 1 1 calc R . .
C4 C 0.5322(2) 0.58248(13) 0.19174(13) 0.0217(4) Uani 1 1 d . A .
C5 C 0.4202(2) 0.60249(13) 0.23108(13) 0.0206(4) Uani 1 1 d . . .
H5 H 0.4114 0.6632 0.2420 0.025 Uiso 1 1 calc R . .
C6 C 0.3207(2) 0.53900(13) 0.25524(12) 0.0178(4) Uani 1 1 d . . .
C7 C 0.6385(2) 0.65601(15) 0.16638(15) 0.0288(5) Uani 1 1 d . . .
C8A C 0.6008(4) 0.6242(2) 0.0629(2) 0.0379(7) Uani 0.80 1 d P A 1
H8A H 0.4910 0.6117 0.0360 0.057 Uiso 0.80 1 calc PR A 1
H8B H 0.6296 0.5680 0.0432 0.057 Uiso 0.80 1 calc PR A 1
H8C H 0.6581 0.6730 0.0448 0.057 Uiso 0.80 1 calc PR A 1
C9A C 0.8041(4) 0.6656(3) 0.2071(3) 0.0412(8) Uani 0.80 1 d P A 1
H9A H 0.8214 0.6053 0.1892 0.062 Uiso 0.80 1 calc PR A 1
H9B H 0.8298 0.6887 0.2719 0.062 Uiso 0.80 1 calc PR A 1
H9C H 0.8687 0.7090 0.1866 0.062 Uiso 0.80 1 calc PR A 1
C10A C 0.6097(4) 0.7504(2) 0.1929(2) 0.0402(8) Uani 0.80 1 d P A 1
H10A H 0.6802 0.7950 0.1766 0.060 Uiso 0.80 1 calc PR A 1
H10B H 0.6263 0.7718 0.2572 0.060 Uiso 0.80 1 calc PR A 1
H10C H 0.5041 0.7444 0.1619 0.060 Uiso 0.80 1 calc PR A 1
C8B C 0.5625(16) 0.6848(10) 0.1017(11) 0.055(4) Uani 0.20 1 d P A 2
H8D H 0.6345 0.7346 0.0921 0.083 Uiso 0.20 1 calc PR A 2
H8E H 0.4822 0.7075 0.1203 0.083 Uiso 0.20 1 calc PR A 2
H8F H 0.5164 0.6330 0.0464 0.083 Uiso 0.20 1 calc PR A 2
C9B C 0.7766(18) 0.6231(11) 0.1411(14) 0.058(4) Uani 0.20 1 d P A 2
H9D H 0.7385 0.5774 0.0818 0.088 Uiso 0.20 1 calc PR A 2
H9E H 0.8203 0.5954 0.1844 0.088 Uiso 0.20 1 calc PR A 2
H9F H 0.8555 0.6764 0.1416 0.088 Uiso 0.20 1 calc PR A 2
C10B C 0.729(2) 0.7438(10) 0.2570(10) 0.075(6) Uani 0.20 1 d P A 2
H10D H 0.7982 0.7915 0.2434 0.112 Uiso 0.20 1 calc PR A 2
H10E H 0.7877 0.7231 0.3016 0.112 Uiso 0.20 1 calc PR A 2
H10F H 0.6544 0.7692 0.2801 0.112 Uiso 0.20 1 calc PR A 2
C11 C 0.2035(2) 0.56614(13) 0.30142(13) 0.0209(4) Uani 1 1 d . . .
C12 C 0.0405(2) 0.50018(14) 0.25121(14) 0.0241(4) Uani 1 1 d . . .
H12A H -0.0314 0.5187 0.2819 0.036 Uiso 1 1 calc R . .
H12B H 0.0386 0.4370 0.2493 0.036 Uiso 1 1 calc R . .
H12C H 0.0109 0.5030 0.1906 0.036 Uiso 1 1 calc R . .
C13 C 0.2532(3) 0.56352(15) 0.39753(14) 0.0294(5) Uani 1 1 d . . .
H13A H 0.3540 0.6085 0.4294 0.044 Uiso 1 1 calc R . .
H13B H 0.2583 0.5016 0.3966 0.044 Uiso 1 1 calc R . .
H13C H 0.1787 0.5788 0.4276 0.044 Uiso 1 1 calc R . .
C14 C 0.1984(3) 0.66461(14) 0.30565(16) 0.0317(5) Uani 1 1 d . . .
H14A H 0.1686 0.6683 0.2453 0.048 Uiso 1 1 calc R . .
H14B H 0.2997 0.7086 0.3386 0.048 Uiso 1 1 calc R . .
H14C H 0.1237 0.6796 0.3357 0.048 Uiso 1 1 calc R . .
C15 C 0.6236(2) 0.31802(14) 0.24946(15) 0.0274(5) Uani 1 1 d . . .
H15A H 0.6353 0.2556 0.2416 0.033 Uiso 1 1 calc R . .
H15B H 0.7111 0.3559 0.2372 0.033 Uiso 1 1 calc R . .
C16 C 0.6292(2) 0.36029(14) 0.34483(15) 0.0269(5) Uani 1 1 d . . .
H16A H 0.6318 0.4256 0.3544 0.032 Uiso 1 1 calc R . .
H16B H 0.7258 0.3599 0.3841 0.032 Uiso 1 1 calc R . .
C17 C 0.4836(2) 0.18841(12) 0.35768(13) 0.0185(4) Uani 1 1 d . . .
C18 C 0.3599(2) 0.11942(13) 0.29149(12) 0.0175(4) Uani 1 1 d . . .
C19 C 0.3558(2) 0.02577(12) 0.27439(12) 0.0178(4) Uani 1 1 d . . .
C20 C 0.4816(2) 0.00808(13) 0.32369(13) 0.0198(4) Uani 1 1 d . . .
H20 H 0.4824 -0.0542 0.3115 0.024 Uiso 1 1 calc R . .
C21 C 0.6071(2) 0.07606(13) 0.39015(12) 0.0187(4) Uani 1 1 d . . .
C22 C 0.6049(2) 0.16726(13) 0.40740(13) 0.0196(4) Uani 1 1 d . . .
H22 H 0.6856 0.2151 0.4529 0.023 Uiso 1 1 calc R . .
C23 C 0.2153(2) -0.05218(13) 0.20752(13) 0.0215(4) Uani 1 1 d . . .
C24 C 0.0754(2) -0.04988(15) 0.24127(15) 0.0307(5) Uani 1 1 d . . .
H24A H -0.0136 -0.1007 0.2008 0.046 Uiso 1 1 calc R . .
H24B H 0.0545 0.0090 0.2438 0.046 Uiso 1 1 calc R . .
H24C H 0.0963 -0.0564 0.3007 0.046 Uiso 1 1 calc R . .
C25 C 0.1828(3) -0.04124(14) 0.11415(13) 0.0295(5) Uani 1 1 d . . .
H25A H 0.2685 -0.0476 0.0907 0.044 Uiso 1 1 calc R . .
H25B H 0.1703 0.0198 0.1178 0.044 Uiso 1 1 calc R . .
H25C H 0.0889 -0.0890 0.0746 0.044 Uiso 1 1 calc R . .
C26 C 0.2372(3) -0.14791(14) 0.19865(16) 0.0350(6) Uani 1 1 d . . .
H26A H 0.2534 -0.1581 0.2566 0.053 Uiso 1 1 calc R . .
H26B H 0.3263 -0.1512 0.1777 0.053 Uiso 1 1 calc R . .
H26C H 0.1459 -0.1954 0.1561 0.053 Uiso 1 1 calc R . .
C27 C 0.7410(2) 0.04824(14) 0.43939(13) 0.0223(4) Uani 1 1 d . . .
C28 C 0.8273(2) 0.01644(15) 0.37321(14) 0.0283(5) Uani 1 1 d . . .
H28A H 0.8650 0.0668 0.3506 0.043 Uiso 1 1 calc R . .
H28B H 0.7578 -0.0370 0.3237 0.043 Uiso 1 1 calc R . .
H28C H 0.9138 -0.0007 0.4033 0.043 Uiso 1 1 calc R . .
C29 C 0.6813(3) -0.03220(16) 0.47370(15) 0.0318(5) Uani 1 1 d . . .
H29A H 0.7678 -0.0495 0.5035 0.048 Uiso 1 1 calc R . .
H29B H 0.6122 -0.0853 0.4236 0.048 Uiso 1 1 calc R . .
H29C H 0.6260 -0.0128 0.5158 0.048 Uiso 1 1 calc R . .
C30 C 0.8521(2) 0.12904(15) 0.51898(14) 0.0299(5) Uani 1 1 d . . .
H30A H 0.9361 0.1093 0.5478 0.045 Uiso 1 1 calc R . .
H30B H 0.7978 0.1490 0.5614 0.045 Uiso 1 1 calc R . .
H30C H 0.8932 0.1804 0.4985 0.045 Uiso 1 1 calc R . .
C31 C 0.0728(2) 0.19955(13) 0.10638(13) 0.0224(4) Uani 1 1 d . . .
H31A H 0.1425 0.1853 0.0712 0.027 Uiso 1 1 calc R . .
H31B H -0.0035 0.1405 0.0978 0.027 Uiso 1 1 calc R . .
C32 C -0.0092(2) 0.25882(13) 0.06964(12) 0.0208(4) Uani 1 1 d . . .
C33 C 0.0616(2) 0.32413(14) 0.03422(13) 0.0248(4) Uani 1 1 d . . .
H33 H 0.1649 0.3314 0.0348 0.030 Uiso 1 1 calc R . .
C34 C -0.0162(2) 0.37823(14) -0.00155(14) 0.0284(5) Uani 1 1 d . . .
H34 H 0.0340 0.4213 -0.0257 0.034 Uiso 1 1 calc R . .
C35 C -0.1671(3) 0.36983(15) -0.00228(14) 0.0300(5) Uani 1 1 d . . .
H35 H -0.2203 0.4067 -0.0268 0.036 Uiso 1 1 calc R . .
C36 C -0.2386(2) 0.30658(15) 0.03340(14) 0.0293(5) Uani 1 1 d . . .
H36 H -0.3413 0.3006 0.0337 0.035 Uiso 1 1 calc R . .
C37 C -0.1614(2) 0.25203(14) 0.06856(13) 0.0248(4) Uani 1 1 d . . .
H37 H -0.2126 0.2091 0.0925 0.030 Uiso 1 1 calc R . .
C38 C -0.0011(2) 0.22834(14) 0.28214(13) 0.0229(4) Uani 1 1 d . . .
H38A H -0.0719 0.2607 0.2591 0.027 Uiso 1 1 calc R . .
H38B H -0.0546 0.1615 0.2640 0.027 Uiso 1 1 calc R . .
C39 C 0.0707(2) 0.26858(14) 0.37927(14) 0.0241(4) Uani 1 1 d . . .
C40 C 0.1589(2) 0.22586(15) 0.42856(15) 0.0291(5) Uani 1 1 d . . .
H40 H 0.1650 0.1668 0.3997 0.035 Uiso 1 1 calc R . .
C41 C 0.2370(3) 0.26851(17) 0.51832(16) 0.0374(6) Uani 1 1 d . . .
H41 H 0.2971 0.2390 0.5497 0.045 Uiso 1 1 calc R . .
C42 C 0.2272(3) 0.35459(17) 0.56250(16) 0.0416(6) Uani 1 1 d . . .
H42 H 0.2808 0.3840 0.6237 0.050 Uiso 1 1 calc R . .
C43 C 0.1384(3) 0.39672(16) 0.51589(16) 0.0381(6) Uani 1 1 d . . .
H43 H 0.1291 0.4545 0.5458 0.046 Uiso 1 1 calc R . .
C44 C 0.0630(2) 0.35511(14) 0.42600(15) 0.0290(5) Uani 1 1 d . . .
H44 H 0.0045 0.3858 0.3952 0.035 Uiso 1 1 calc R . .
C45 C 0.5380(6) -0.0102(5) 0.0210(5) 0.0508(15) Uani 0.50 1 d P . .
C46 C 0.483(2) 0.0635(15) 0.0384(9) 0.060(4) Uani 0.50 1 d P . .
H46 H 0.5125 0.1027 0.0979 0.072 Uiso 0.50 1 calc PR . .
C47 C 0.3848(9) 0.0846(4) -0.0282(5) 0.0570(16) Uani 0.50 1 d P . .
H47 H 0.3465 0.1358 -0.0144 0.068 Uiso 0.50 1 calc PR . .
C48 C 0.3481(18) 0.0281(10) -0.1124(11) 0.046(3) Uani 0.50 1 d P . .
H48 H 0.2881 0.0425 -0.1592 0.055 Uiso 0.50 1 calc PR . .
C49 C 0.3950(6) -0.0499(4) -0.1325(4) 0.0388(12) Uani 0.50 1 d P . .
H49 H 0.3622 -0.0901 -0.1919 0.047 Uiso 0.50 1 calc PR . .
C50 C 0.4904(19) -0.0695(12) -0.0657(9) 0.043(3) Uani 0.50 1 d P . .
H50 H 0.5228 -0.1231 -0.0793 0.051 Uiso 0.50 1 calc PR . .
C51 C 0.651(2) -0.0239(15) 0.0961(14) 0.100(7) Uani 0.50 1 d P . .
H51A H 0.6342 -0.0901 0.0868 0.150 Uiso 0.50 1 calc PR . .
H51B H 0.6360 0.0049 0.1529 0.150 Uiso 0.50 1 calc PR . .
H51C H 0.7557 0.0046 0.0969 0.150 Uiso 0.50 1 calc PR . .
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'
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
O1 Ti O2 157.55(6) . .
O1 Ti C38 100.77(7) . .
O2 Ti C38 96.71(7) . .
O1 Ti C31 100.59(7) . .
O2 Ti C31 93.18(7) . .
C38 Ti C31 90.57(8) . .
O1 Ti S2 86.06(4) . .
O2 Ti S2 73.69(4) . .
C38 Ti S2 115.45(6) . .
C31 Ti S2 151.66(6) . .
O1 Ti S1 72.23(4) . .
O2 Ti S1 92.57(4) . .
C38 Ti S1 168.23(6) . .
C31 Ti S1 81.67(6) . .
S2 Ti S1 74.14(2) . .
C2 S1 C15 101.88(9) . .
C2 S1 Ti 92.27(7) . .
C15 S1 Ti 106.27(7) . .
C17 S2 C16 102.50(9) . .
C17 S2 Ti 94.62(6) . .
C16 S2 Ti 109.18(7) . .
C1 O1 Ti 138.90(12) . .
C18 O2 Ti 137.14(12) . .
O1 C1 C2 119.07(16) . .
O1 C1 C6 121.84(16) . .
C2 C1 C6 119.08(17) . .
C3 C2 C1 121.46(17) . .
C3 C2 S1 121.11(15) . .
C1 C2 S1 117.37(14) . .
C4 C3 C2 120.48(18) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 117.24(18) . .
C3 C4 C7 121.00(18) . .
C5 C4 C7 121.73(18) . .
C6 C5 C4 124.35(18) . .
C6 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C5 C6 C1 117.34(17) . .
C5 C6 C11 121.95(17) . .
C1 C6 C11 120.68(16) . .
C8B C7 C9A 134.4(6) . .
C8B C7 C10A 61.0(7) . .
C9A C7 C10A 110.2(2) . .
C8B C7 C4 113.5(6) . .
C9A C7 C4 110.98(19) . .
C10A C7 C4 112.12(19) . .
C8B C7 C8A 46.8(7) . .
C9A C7 C8A 109.1(2) . .
C10A C7 C8A 106.3(2) . .
C4 C7 C8A 107.97(19) . .
C8B C7 C9B 111.3(9) . .
C9A C7 C9B 39.4(7) . .
C10A C7 C9B 133.9(6) . .
C4 C7 C9B 112.0(5) . .
C8A C7 C9B 71.7(7) . .
C8B C7 C10B 110.2(10) . .
C9A C7 C10B 64.4(8) . .
C10A C7 C10B 51.8(8) . .
C4 C7 C10B 107.3(5) . .
C8A C7 C10B 143.8(5) . .
C9B C7 C10B 101.9(10) . .
C7 C8A H8A 109.5 . .
C7 C8A H8B 109.5 . .
C7 C8A H8C 109.5 . .
C7 C9A H9A 109.5 . .
C7 C9A H9B 109.5 . .
C7 C9A H9C 109.5 . .
C7 C10A H10A 109.5 . .
C7 C10A H10B 109.5 . .
C7 C10A H10C 109.5 . .
C7 C8B H8D 109.5 . .
C7 C8B H8E 109.5 . .
H8D C8B H8E 109.5 . .
C7 C8B H8F 109.5 . .
H8D C8B H8F 109.5 . .
H8E C8B H8F 109.5 . .
C7 C9B H9D 109.5 . .
C7 C9B H9E 109.5 . .
H9D C9B H9E 109.5 . .
C7 C9B H9F 109.5 . .
H9D C9B H9F 109.5 . .
H9E C9B H9F 109.5 . .
C7 C10B H10D 109.5 . .
C7 C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C7 C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C14 C11 C13 107.94(17) . .
C14 C11 C12 107.26(16) . .
C13 C11 C12 110.69(16) . .
C14 C11 C6 111.76(16) . .
C13 C11 C6 108.04(16) . .
C12 C11 C6 111.12(16) . .
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 . .
C16 C15 S1 113.48(14) . .
C16 C15 H15A 108.9 . .
S1 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
S1 C15 H15B 108.9 . .
H15A C15 H15B 107.7 . .
C15 C16 S2 115.38(14) . .
C15 C16 H16A 108.4 . .
S2 C16 H16A 108.4 . .
C15 C16 H16B 108.4 . .
S2 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
C22 C17 C18 121.74(17) . .
C22 C17 S2 122.27(14) . .
C18 C17 S2 115.90(14) . .
O2 C18 C17 118.34(16) . .
O2 C18 C19 121.91(16) . .
C17 C18 C19 119.74(16) . .
C20 C19 C18 116.56(17) . .
C20 C19 C23 122.44(16) . .
C18 C19 C23 120.94(16) . .
C19 C20 C21 124.69(17) . .
C19 C20 H20 117.7 . .
C21 C20 H20 117.7 . .
C22 C21 C20 117.19(17) . .
C22 C21 C27 122.76(17) . .
C20 C21 C27 120.03(17) . .
C21 C22 C17 120.01(17) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
C26 C23 C24 107.64(17) . .
C26 C23 C25 107.53(17) . .
C24 C23 C25 109.49(17) . .
C26 C23 C19 111.84(16) . .
C24 C23 C19 108.63(16) . .
C25 C23 C19 111.63(16) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
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 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C30 C27 C28 109.29(17) . .
C30 C27 C29 108.09(17) . .
C28 C27 C29 108.74(17) . .
C30 C27 C21 111.75(16) . .
C28 C27 C21 108.05(16) . .
C29 C27 C21 110.87(16) . .
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 Ti 116.28(13) . .
C32 C31 H31A 108.2 . .
Ti C31 H31A 108.2 . .
C32 C31 H31B 108.2 . .
Ti C31 H31B 108.2 . .
H31A C31 H31B 107.4 . .
C33 C32 C37 116.85(18) . .
C33 C32 C31 121.66(18) . .
C37 C32 C31 121.49(18) . .
C34 C33 C32 121.52(19) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C35 120.51(19) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C36 C35 C34 118.95(19) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C37 C36 C35 120.6(2) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C36 C37 C32 121.55(19) . .
C36 C37 H37 119.2 . .
C32 C37 H37 119.2 . .
C39 C38 Ti 97.45(12) . .
C39 C38 H38A 112.3 . .
Ti C38 H38A 112.3 . .
C39 C38 H38B 112.3 . .
Ti C38 H38B 112.3 . .
H38A C38 H38B 109.9 . .
C44 C39 C40 116.8(2) . .
C44 C39 C38 120.95(18) . .
C40 C39 C38 122.15(19) . .
C41 C40 C39 121.5(2) . .
C41 C40 H40 119.3 . .
C39 C40 H40 119.3 . .
C40 C41 C42 120.2(2) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C43 C42 C41 119.2(2) . .
C43 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C44 C43 C42 120.6(2) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C39 121.7(2) . .
C43 C44 H44 119.1 . .
C39 C44 H44 119.1 . .
C45 C45 C46 81.3(11) 2_655 2_655
C45 C45 C46 49.8(9) 2_655 .
C46 C45 C46 131.2(10) 2_655 .
C45 C45 C50 68.5(12) 2_655 .
C46 C45 C50 12.9(16) 2_655 .
C46 C45 C50 118.3(11) . .
C45 C45 C50 67.9(11) 2_655 2_655
C46 C45 C50 149.2(15) 2_655 2_655
C46 C45 C50 18.0(10) . 2_655
C50 C45 C50 136.3(6) . 2_655
C45 C45 C47 145.0(12) 2_655 2_655
C46 C45 C47 63.8(13) 2_655 2_655
C46 C45 C47 164.8(9) . 2_655
C50 C45 C47 76.7(7) . 2_655
C50 C45 C47 146.9(8) 2_655 2_655
C45 C45 C51 169.1(15) 2_655 .
C46 C45 C51 109.5(15) 2_655 .
C46 C45 C51 119.3(12) . .
C50 C45 C51 122.4(11) . .
C50 C45 C51 101.3(11) 2_655 .
C47 C45 C51 45.8(8) 2_655 .
C45 C46 C47 123.2(11) . .
C45 C46 H46 118.4 . .
C47 C46 H46 118.4 . .
C48 C47 C46 116.6(10) . .
C48 C47 H47 121.7 . .
C46 C47 H47 121.7 . .
C47 C48 C49 122.2(13) . .
C47 C48 H48 118.9 . .
C49 C48 H48 118.9 . .
C48 C49 C50 119.9(10) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C45 C50 C49 119.6(11) . .
C45 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C45 C51 H51A 109.5 . .
C45 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C45 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti O1 1.8732(13) .
Ti O2 1.8758(13) .
Ti C38 2.137(2) .
Ti C31 2.149(2) .
Ti S2 2.7472(7) .
Ti S1 2.8836(7) .
S1 C2 1.7874(19) .
S1 C15 1.829(2) .
S2 C17 1.7869(19) .
S2 C16 1.820(2) .
O1 C1 1.353(2) .
O2 C18 1.353(2) .
C1 C2 1.412(3) .
C1 C6 1.421(3) .
C2 C3 1.401(3) .
C3 C4 1.396(3) .
C3 H3 0.9500 .
C4 C5 1.404(3) .
C4 C7 1.549(3) .
C5 C6 1.399(3) .
C5 H5 0.9500 .
C6 C11 1.545(3) .
C7 C8B 1.369(14) .
C7 C9A 1.507(4) .
C7 C10A 1.539(3) .
C7 C8A 1.565(4) .
C7 C9B 1.600(15) .
C7 C10B 1.641(13) .
C8A H8A 0.9800 .
C8A H8B 0.9800 .
C8A H8C 0.9800 .
C9A H9A 0.9800 .
C9A H9B 0.9800 .
C9A H9C 0.9800 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C8B H8D 0.9800 .
C8B H8E 0.9800 .
C8B H8F 0.9800 .
C9B H9D 0.9800 .
C9B H9E 0.9800 .
C9B H9F 0.9800 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11 C14 1.541(3) .
C11 C13 1.545(3) .
C11 C12 1.545(3) .
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 C16 1.514(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.400(3) .
C17 C18 1.405(3) .
C18 C19 1.415(3) .
C19 C20 1.399(3) .
C19 C23 1.545(3) .
C20 C21 1.409(3) .
C20 H20 0.9500 .
C21 C22 1.393(3) .
C21 C27 1.547(3) .
C22 H22 0.9500 .
C23 C26 1.537(3) .
C23 C24 1.540(3) .
C23 C25 1.544(3) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C30 1.534(3) .
C27 C28 1.542(3) .
C27 C29 1.545(3) .
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 1.487(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.407(3) .
C32 C37 1.408(3) .
C33 C34 1.390(3) .
C33 H33 0.9500 .
C34 C35 1.393(3) .
C34 H34 0.9500 .
C35 C36 1.390(3) .
C35 H35 0.9500 .
C36 C37 1.388(3) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.480(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C44 1.408(3) .
C39 C40 1.416(3) .
C40 C41 1.391(3) .
C40 H40 0.9500 .
C41 C42 1.397(4) .
C41 H41 0.9500 .
C42 C43 1.389(3) .
C42 H42 0.9500 .
C43 C44 1.387(3) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 C45 1.037(11) 2_655
C45 C46 1.05(2) 2_655
C45 C46 1.362(19) .
C45 C50 1.392(13) .
C45 C50 1.40(2) 2_655
C45 C47 1.522(10) 2_655
C45 C51 1.526(18) .
C46 C47 1.418(19) .
C46 H46 0.9500 .
C47 C48 1.353(18) .
C47 H47 0.9500 .
C48 C49 1.381(13) .
C48 H48 0.9500 .
C49 C50 1.393(16) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 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
O1 Ti S1 C2 -0.75(7) .
O2 Ti S1 C2 -163.92(7) .
C38 Ti S1 C2 54.1(3) .
C31 Ti S1 C2 103.24(8) .
S2 Ti S1 C2 -91.67(6) .
O1 Ti S1 C15 102.32(8) .
O2 Ti S1 C15 -60.84(8) .
C38 Ti S1 C15 157.2(3) .
C31 Ti S1 C15 -153.68(9) .
S2 Ti S1 C15 11.41(7) .
O1 Ti S2 C17 -166.10(8) .
O2 Ti S2 C17 4.10(8) .
C38 Ti S2 C17 93.84(9) .
C31 Ti S2 C17 -61.03(13) .
S1 Ti S2 C17 -93.47(7) .
O1 Ti S2 C16 -61.15(8) .
O2 Ti S2 C16 109.05(8) .
C38 Ti S2 C16 -161.20(9) .
C31 Ti S2 C16 43.93(14) .
S1 Ti S2 C16 11.49(7) .
O2 Ti O1 C1 53.0(3) .
C38 Ti O1 C1 -166.53(17) .
C31 Ti O1 C1 -73.91(18) .
S2 Ti O1 C1 78.30(17) .
S1 Ti O1 C1 3.69(16) .
O1 Ti O2 C18 21.2(3) .
C38 Ti O2 C18 -119.84(18) .
C31 Ti O2 C18 149.21(18) .
S2 Ti O2 C18 -5.23(16) .
S1 Ti O2 C18 67.42(17) .
Ti O1 C1 C2 -5.7(3) .
Ti O1 C1 C6 172.92(13) .
O1 C1 C2 C3 -179.27(16) .
C6 C1 C2 C3 2.1(3) .
O1 C1 C2 S1 3.4(2) .
C6 C1 C2 S1 -175.27(13) .
C15 S1 C2 C3 74.39(17) .
Ti S1 C2 C3 -178.46(15) .
C15 S1 C2 C1 -108.28(16) .
Ti S1 C2 C1 -1.13(15) .
C1 C2 C3 C4 -0.3(3) .
S1 C2 C3 C4 176.97(15) .
C2 C3 C4 C5 -1.7(3) .
C2 C3 C4 C7 -179.62(18) .
C3 C4 C5 C6 1.9(3) .
C7 C4 C5 C6 179.84(18) .
C4 C5 C6 C1 -0.1(3) .
C4 C5 C6 C11 177.78(18) .
O1 C1 C6 C5 179.54(16) .
C2 C1 C6 C5 -1.8(3) .
O1 C1 C6 C11 1.6(3) .
C2 C1 C6 C11 -179.77(17) .
C3 C4 C7 C8B 113.4(8) .
C5 C4 C7 C8B -64.5(8) .
C3 C4 C7 C9A -56.1(3) .
C5 C4 C7 C9A 126.0(3) .
C3 C4 C7 C10A -179.8(2) .
C5 C4 C7 C10A 2.4(3) .
C3 C4 C7 C8A 63.4(3) .
C5 C4 C7 C8A -114.4(2) .
C3 C4 C7 C9B -13.6(9) .
C5 C4 C7 C9B 168.6(8) .
C3 C4 C7 C10B -124.7(8) .
C5 C4 C7 C10B 57.5(9) .
C5 C6 C11 C14 7.1(3) .
C1 C6 C11 C14 -175.10(17) .
C5 C6 C11 C13 -111.6(2) .
C1 C6 C11 C13 66.3(2) .
C5 C6 C11 C12 126.84(19) .
C1 C6 C11 C12 -55.3(2) .
C2 S1 C15 C16 56.56(16) .
Ti S1 C15 C16 -39.39(15) .
S1 C15 C16 S2 55.52(18) .
C17 S2 C16 C15 58.47(16) .
Ti S2 C16 C15 -41.00(16) .
C16 S2 C17 C22 68.28(18) .
Ti S2 C17 C22 179.11(16) .
C16 S2 C17 C18 -115.12(16) .
Ti S2 C17 C18 -4.29(15) .
Ti O2 C18 C17 3.8(3) .
Ti O2 C18 C19 -177.83(13) .
C22 C17 C18 O2 178.94(17) .
S2 C17 C18 O2 2.3(2) .
C22 C17 C18 C19 0.5(3) .
S2 C17 C18 C19 -176.14(14) .
O2 C18 C19 C20 179.19(16) .
C17 C18 C19 C20 -2.4(3) .
O2 C18 C19 C23 -3.5(3) .
C17 C18 C19 C23 174.94(17) .
C18 C19 C20 C21 2.3(3) .
C23 C19 C20 C21 -174.99(18) .
C19 C20 C21 C22 -0.2(3) .
C19 C20 C21 C27 -179.11(17) .
C20 C21 C22 C17 -1.9(3) .
C27 C21 C22 C17 177.01(17) .
C18 C17 C22 C21 1.8(3) .
S2 C17 C22 C21 178.19(14) .
C20 C19 C23 C26 -3.7(3) .
C18 C19 C23 C26 179.15(18) .
C20 C19 C23 C24 115.0(2) .
C18 C19 C23 C24 -62.2(2) .
C20 C19 C23 C25 -124.2(2) .
C18 C19 C23 C25 58.6(2) .
C22 C21 C27 C30 10.6(3) .
C20 C21 C27 C30 -170.48(18) .
C22 C21 C27 C28 -109.6(2) .
C20 C21 C27 C28 69.3(2) .
C22 C21 C27 C29 131.3(2) .
C20 C21 C27 C29 -49.8(2) .
O1 Ti C31 C32 -25.34(16) .
O2 Ti C31 C32 172.47(15) .
C38 Ti C31 C32 75.73(15) .
S2 Ti C31 C32 -126.83(13) .
S1 Ti C31 C32 -95.39(15) .
Ti C31 C32 C33 87.8(2) .
Ti C31 C32 C37 -92.3(2) .
C37 C32 C33 C34 -1.1(3) .
C31 C32 C33 C34 178.79(19) .
C32 C33 C34 C35 0.8(3) .
C33 C34 C35 C36 0.1(3) .
C34 C35 C36 C37 -0.5(3) .
C35 C36 C37 C32 0.2(3) .
C33 C32 C37 C36 0.6(3) .
C31 C32 C37 C36 -179.27(19) .
O1 Ti C38 C39 -76.49(12) .
O2 Ti C38 C39 89.35(12) .
C31 Ti C38 C39 -177.38(12) .
S2 Ti C38 C39 14.25(13) .
S1 Ti C38 C39 -128.9(2) .
Ti C38 C39 C44 104.18(18) .
Ti C38 C39 C40 -71.30(19) .
C44 C39 C40 C41 -1.5(3) .
C38 C39 C40 C41 174.2(2) .
C39 C40 C41 C42 1.3(3) .
C40 C41 C42 C43 0.3(4) .
C41 C42 C43 C44 -1.6(4) .
C42 C43 C44 C39 1.3(3) .
C40 C39 C44 C43 0.2(3) .
C38 C39 C44 C43 -175.5(2) .
C45 C45 C46 C47 -3.3(12) 2_655
C46 C45 C46 C47 -3.3(12) 2_655
C50 C45 C46 C47 -2(3) .
C50 C45 C46 C47 179(7) 2_655
C47 C45 C46 C47 -173(2) 2_655
C51 C45 C46 C47 176.3(14) .
C45 C46 C47 C48 -1(2) .
C46 C47 C48 C49 4.3(19) .
C47 C48 C49 C50 -3.8(18) .
C45 C45 C50 C49 3.7(13) 2_655
C46 C45 C50 C49 180(10) 2_655
C46 C45 C50 C49 3(3) .
C50 C45 C50 C49 3.7(13) 2_655
C47 C45 C50 C49 -179.4(16) 2_655
C51 C45 C50 C49 -175.7(13) .
C48 C49 C50 C45 0(2) .
