#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302875.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_4302875
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         '2(C35 H51 Cl2 N O2 S Ti), 3(C7 H8)'
_chemical_formula_sum            'C91 H126 Cl4 N2 O4 S2 Ti2'
_chemical_formula_weight         1613.66
_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                91.811(4)
_cell_angle_beta                 104.850(4)
_cell_angle_gamma                95.667(4)
_cell_formula_units_Z            1
_cell_length_a                   10.390(2)
_cell_length_b                   11.539(2)
_cell_length_c                   18.850(4)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.69
_cell_measurement_theta_min      2.61
_cell_volume                     2170.0(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29712
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.405
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+0.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                7229
_reflns_number_total             10744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900903b_si_002_4.cif
_cod_data_source_block           9b
_cod_database_code               4302875
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 0.03839(4) -0.07583(4) 0.69492(2) 0.01955(11) Uani 1 1 d . . .
S S 0.00815(6) 0.05564(5) 0.58703(3) 0.01908(14) Uani 1 1 d . . .
O1 O -0.01513(16) 0.05695(13) 0.73264(9) 0.0204(4) Uani 1 1 d . . .
O2 O 0.10405(17) -0.14354(14) 0.77956(9) 0.0226(4) Uani 1 1 d . . .
N N 0.2401(2) 0.01993(16) 0.71924(11) 0.0201(4) Uani 1 1 d . . .
Cl1 Cl -0.17188(6) -0.17065(5) 0.65658(4) 0.03028(16) Uani 1 1 d . . .
Cl2 Cl 0.12167(6) -0.19227(5) 0.61676(4) 0.02585(15) Uani 1 1 d . . .
C1 C -0.0651(2) 0.15155(19) 0.70022(13) 0.0187(5) Uani 1 1 d . . .
C2 C -0.0537(2) 0.16957(19) 0.62882(13) 0.0184(5) Uani 1 1 d . . .
C3 C -0.1019(2) 0.2642(2) 0.59146(14) 0.0204(5) Uani 1 1 d . . .
H3 H -0.0920 0.2752 0.5433 0.024 Uiso 1 1 calc R . .
C4 C -0.1650(2) 0.34316(19) 0.62439(14) 0.0195(5) Uani 1 1 d . . .
C5 C -0.1770(2) 0.3230(2) 0.69489(14) 0.0212(5) Uani 1 1 d . . .
H5 H -0.2205 0.3765 0.7175 0.025 Uiso 1 1 calc R . .
C6 C -0.1290(2) 0.2287(2) 0.73469(13) 0.0194(5) Uani 1 1 d . . .
C7 C -0.2177(3) 0.4480(2) 0.58219(14) 0.0246(6) Uani 1 1 d . . .
C8 C -0.3080(3) 0.4058(2) 0.50626(16) 0.0424(8) Uani 1 1 d . . .
H8A H -0.3455 0.4725 0.4808 0.064 Uiso 1 1 calc R . .
H8B H -0.3809 0.3492 0.5119 0.064 Uiso 1 1 calc R . .
H8C H -0.2553 0.3688 0.4775 0.064 Uiso 1 1 calc R . .
C9 C -0.0979(3) 0.5299(2) 0.57481(18) 0.0379(7) Uani 1 1 d . . .
H9A H -0.0447 0.5605 0.6237 0.057 Uiso 1 1 calc R . .
H9B H -0.1298 0.5948 0.5453 0.057 Uiso 1 1 calc R . .
H9C H -0.0424 0.4871 0.5507 0.057 Uiso 1 1 calc R . .
C10 C -0.2989(3) 0.5177(2) 0.62235(16) 0.0291(6) Uani 1 1 d . . .
H10A H -0.2425 0.5467 0.6709 0.044 Uiso 1 1 calc R . .
H10B H -0.3767 0.4672 0.6281 0.044 Uiso 1 1 calc R . .
H10C H -0.3294 0.5839 0.5937 0.044 Uiso 1 1 calc R . .
C11 C -0.1476(3) 0.2085(2) 0.81116(14) 0.0235(5) Uani 1 1 d . . .
C12 C -0.2253(3) 0.3004(2) 0.83708(15) 0.0316(6) Uani 1 1 d . . .
H12A H -0.1755 0.3778 0.8397 0.047 Uiso 1 1 calc R . .
H12B H -0.2365 0.2829 0.8858 0.047 Uiso 1 1 calc R . .
H12C H -0.3135 0.2993 0.8022 0.047 Uiso 1 1 calc R . .
C13 C -0.2273(3) 0.0889(2) 0.81113(16) 0.0322(6) Uani 1 1 d . . .
H13A H -0.3149 0.0860 0.7754 0.048 Uiso 1 1 calc R . .
H13B H -0.2399 0.0773 0.8603 0.048 Uiso 1 1 calc R . .
H13C H -0.1779 0.0274 0.7976 0.048 Uiso 1 1 calc R . .
C14 C -0.0094(3) 0.2141(3) 0.86629(15) 0.0367(7) Uani 1 1 d . . .
H14A H 0.0416 0.1550 0.8513 0.055 Uiso 1 1 calc R . .
H14B H -0.0206 0.1991 0.9154 0.055 Uiso 1 1 calc R . .
H14C H 0.0391 0.2917 0.8674 0.055 Uiso 1 1 calc R . .
C15 C 0.1850(2) 0.1038(2) 0.59732(14) 0.0197(5) Uani 1 1 d . . .
H15 H 0.2240 0.0394 0.5761 0.024 Uiso 1 1 calc R . .
C16 C 0.2625(2) 0.1256(2) 0.67856(14) 0.0214(5) Uani 1 1 d . . .
H16 H 0.2234 0.1902 0.6995 0.026 Uiso 1 1 calc R . .
C17 C 0.4090(2) 0.1676(2) 0.68508(15) 0.0251(6) Uani 1 1 d . . .
H17A H 0.4530 0.1022 0.6701 0.030 Uiso 1 1 calc R . .
H17B H 0.4543 0.1911 0.7372 0.030 Uiso 1 1 calc R . .
C18 C 0.4265(3) 0.2703(2) 0.63798(15) 0.0271(6) Uani 1 1 d . . .
H18A H 0.3958 0.3398 0.6580 0.033 Uiso 1 1 calc R . .
H18B H 0.5227 0.2885 0.6405 0.033 Uiso 1 1 calc R . .
C19 C 0.3484(3) 0.2444(2) 0.55839(15) 0.0268(6) Uani 1 1 d . . .
H19A H 0.3846 0.1798 0.5366 0.032 Uiso 1 1 calc R . .
H19B H 0.3582 0.3141 0.5302 0.032 Uiso 1 1 calc R . .
C20 C 0.2009(2) 0.2106(2) 0.55347(14) 0.0232(5) Uani 1 1 d . . .
H20A H 0.1507 0.1931 0.5014 0.028 Uiso 1 1 calc R . .
H20B H 0.1636 0.2765 0.5732 0.028 Uiso 1 1 calc R . .
C21 C 0.3396(3) -0.0108(2) 0.76830(14) 0.0228(5) Uani 1 1 d . . .
H21 H 0.431(3) 0.032(2) 0.7793(15) 0.027 Uiso 1 1 d . . .
C22 C 0.3380(3) -0.1032(2) 0.81879(14) 0.0228(5) Uani 1 1 d . . .
C23 C 0.2204(3) -0.1666(2) 0.82465(14) 0.0224(5) Uani 1 1 d . . .
C24 C 0.2214(3) -0.2501(2) 0.87784(14) 0.0242(6) Uani 1 1 d . . .
C25 C 0.3461(3) -0.2620(2) 0.92484(15) 0.0288(6) Uani 1 1 d . . .
H25 H 0.3502 -0.3184 0.9607 0.035 Uiso 1 1 calc R . .
C26 C 0.4661(3) -0.1963(2) 0.92297(15) 0.0279(6) Uani 1 1 d . . .
C27 C 0.4602(3) -0.1189(2) 0.86872(15) 0.0267(6) Uani 1 1 d . . .
H27 H 0.5402 -0.0751 0.8649 0.032 Uiso 1 1 calc R . .
C28 C 0.5947(3) -0.2070(2) 0.98322(16) 0.0334(7) Uani 1 1 d . . .
C29 C 0.5708(4) -0.1721(3) 1.05750(17) 0.0486(9) Uani 1 1 d . . .
H29A H 0.4970 -0.2246 1.0661 0.073 Uiso 1 1 calc R . .
H29B H 0.5479 -0.0917 1.0572 0.073 Uiso 1 1 calc R . .
H29C H 0.6523 -0.1776 1.0967 0.073 Uiso 1 1 calc R . .
C30 C 0.7125(3) -0.1267(3) 0.9727(2) 0.0543(10) Uani 1 1 d . . .
H30A H 0.7921 -0.1344 1.0127 0.081 Uiso 1 1 calc R . .
H30B H 0.6914 -0.0458 0.9729 0.081 Uiso 1 1 calc R . .
H30C H 0.7301 -0.1481 0.9256 0.081 Uiso 1 1 calc R . .
C31 C 0.6293(3) -0.3328(3) 0.98501(19) 0.0511(9) Uani 1 1 d . . .
H31A H 0.5539 -0.3845 0.9926 0.077 Uiso 1 1 calc R . .
H31B H 0.7091 -0.3386 1.0253 0.077 Uiso 1 1 calc R . .
H31C H 0.6470 -0.3560 0.9382 0.077 Uiso 1 1 calc R . .
C32 C 0.0920(3) -0.3177(2) 0.88501(15) 0.0287(6) Uani 1 1 d . . .
C33 C 0.0105(3) -0.3801(2) 0.81151(16) 0.0346(7) Uani 1 1 d . . .
H33A H -0.0146 -0.3221 0.7750 0.052 Uiso 1 1 calc R . .
H33B H -0.0706 -0.4239 0.8185 0.052 Uiso 1 1 calc R . .
H33C H 0.0648 -0.4338 0.7942 0.052 Uiso 1 1 calc R . .
C34 C 0.0081(3) -0.2331(3) 0.91132(19) 0.0450(8) Uani 1 1 d . . .
H34A H 0.0611 -0.1911 0.9571 0.068 Uiso 1 1 calc R . .
H34B H -0.0718 -0.2766 0.9200 0.068 Uiso 1 1 calc R . .
H34C H -0.0191 -0.1771 0.8738 0.068 Uiso 1 1 calc R . .
C35 C 0.1204(3) -0.4121(3) 0.94089(18) 0.0465(8) Uani 1 1 d . . .
H35A H 0.1769 -0.4659 0.9256 0.070 Uiso 1 1 calc R . .
H35B H 0.0356 -0.4553 0.9432 0.070 Uiso 1 1 calc R . .
H35C H 0.1667 -0.3752 0.9895 0.070 Uiso 1 1 calc R . .
C36 C 0.6070(5) 0.4124(3) 0.2790(2) 0.0638(12) Uani 1 1 d . . .
H36 H 0.5808 0.3482 0.3045 0.077 Uiso 0.50 1 calc PR A 1
C37 C 0.5156(4) 0.4529(4) 0.2220(2) 0.0621(11) Uani 1 1 d . C .
H37 H 0.4255 0.4178 0.2077 0.074 Uiso 0.50 1 calc PR B 2
C38 C 0.5564(4) 0.5448(4) 0.18571(19) 0.0565(10) Uani 1 1 d . . .
H38 H 0.4938 0.5727 0.1456 0.068 Uiso 1 1 calc R C .
C39 C 0.6856(4) 0.5973(3) 0.20598(19) 0.0475(9) Uani 1 1 d . C .
H39 H 0.7122 0.6610 0.1802 0.057 Uiso 1 1 calc R . .
C40 C 0.7759(3) 0.5573(3) 0.2636(2) 0.0458(8) Uani 1 1 d . . .
H40 H 0.8656 0.5933 0.2788 0.055 Uiso 1 1 calc R C .
C41 C 0.7345(4) 0.4639(3) 0.2991(2) 0.0556(10) Uani 1 1 d . C .
H41 H 0.7972 0.4350 0.3388 0.067 Uiso 1 1 calc R . .
C42A C 0.5304(7) 0.3084(5) 0.3050(4) 0.0439(16) Uani 0.50 1 d P C 2
H42A H 0.5882 0.2457 0.3168 0.066 Uiso 0.50 1 calc PR C 2
H42B H 0.4502 0.2800 0.2660 0.066 Uiso 0.50 1 calc PR C 2
H42C H 0.5040 0.3332 0.3490 0.066 Uiso 0.50 1 calc PR C 2
C42B C 0.3894(7) 0.3707(7) 0.2150(4) 0.059(2) Uani 0.50 1 d P C 1
H42D H 0.3118 0.4063 0.1868 0.089 Uiso 0.50 1 calc PR C 1
H42E H 0.3784 0.3556 0.2641 0.089 Uiso 0.50 1 calc PR C 1
H42F H 0.3963 0.2970 0.1896 0.089 Uiso 0.50 1 calc PR C 1
C43 C 0.4988(3) 1.0574(2) 0.43593(16) 0.0295(6) Uani 1 1 d . . .
H43 H 0.4977 1.0966 0.3923 0.035 Uiso 0.50 1 calc PR D 2
C44 C 0.3926(3) 0.9775(2) 0.43942(16) 0.0293(6) Uani 1 1 d . E .
H44 H 0.3183 0.9614 0.3976 0.035 Uiso 1 1 calc R . .
C45 C 0.3933(3) 0.9208(2) 0.50290(16) 0.0284(6) Uani 1 1 d . . .
H45 H 0.3192 0.8666 0.5046 0.034 Uiso 1 1 calc R E .
C46 C 0.4983(6) 1.1268(5) 0.3683(3) 0.0326(13) Uani 0.50 1 d P E 1
H46A H 0.4935 1.2093 0.3802 0.049 Uiso 0.50 1 calc PR E 1
H46B H 0.4204 1.0970 0.3281 0.049 Uiso 0.50 1 calc PR E 1
H46C H 0.5805 1.1186 0.3531 0.049 Uiso 0.50 1 calc PR E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ti O1 99.35(8) . . ?
O2 Ti N 84.16(8) . . ?
O1 Ti N 86.73(7) . . ?
O2 Ti Cl1 101.65(6) . . ?
O1 Ti Cl1 94.75(6) . . ?
N Ti Cl1 173.66(6) . . ?
O2 Ti Cl2 98.43(6) . . ?
O1 Ti Cl2 158.61(6) . . ?
N Ti Cl2 83.34(6) . . ?
Cl1 Ti Cl2 93.21(3) . . ?
O2 Ti S 163.90(6) . . ?
O1 Ti S 77.64(5) . . ?
N Ti S 79.89(5) . . ?
Cl1 Ti S 94.38(3) . . ?
Cl2 Ti S 81.99(3) . . ?
C2 S C15 105.49(11) . . ?
C2 S Ti 96.45(8) . . ?
C15 S Ti 97.58(8) . . ?
C1 O1 Ti 131.85(16) . . ?
C23 O2 Ti 141.34(16) . . ?
C21 N C16 118.5(2) . . ?
C21 N Ti 122.34(17) . . ?
C16 N Ti 119.16(15) . . ?
O1 C1 C6 122.5(2) . . ?
O1 C1 C2 117.5(2) . . ?
C6 C1 C2 120.0(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 S 122.79(19) . . ?
C1 C2 S 115.36(17) . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C7 123.0(2) . . ?
C3 C4 C7 119.3(2) . . ?
C4 C5 C6 124.1(2) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C1 C6 C5 116.7(2) . . ?
C1 C6 C11 121.0(2) . . ?
C5 C6 C11 122.2(2) . . ?
C9 C7 C8 110.5(2) . . ?
C9 C7 C10 107.5(2) . . ?
C8 C7 C10 108.1(2) . . ?
C9 C7 C4 108.4(2) . . ?
C8 C7 C4 109.8(2) . . ?
C10 C7 C4 112.5(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 112.4(2) . . ?
C6 C11 C14 109.1(2) . . ?
C12 C11 C14 108.0(2) . . ?
C6 C11 C13 110.1(2) . . ?
C12 C11 C13 107.1(2) . . ?
C14 C11 C13 110.1(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(2) . . ?
C20 C15 S 110.71(16) . . ?
C16 C15 S 111.70(17) . . ?
C20 C15 H15 107.4 . . ?
C16 C15 H15 107.4 . . ?
S C15 H15 107.4 . . ?
N C16 C17 114.84(19) . . ?
N C16 C15 109.60(19) . . ?
C17 C16 C15 110.3(2) . . ?
N C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C15 C16 H16 107.3 . . ?
C16 C17 C18 112.9(2) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 111.9(2) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 110.2(2) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C15 110.0(2) . . ?
C19 C20 H20A 109.7 . . ?
C15 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C15 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
N C21 C22 127.8(2) . . ?
N C21 H21 122.5(15) . . ?
C22 C21 H21 109.6(15) . . ?
C23 C22 C27 119.5(2) . . ?
C23 C22 C21 122.9(2) . . ?
C27 C22 C21 117.2(2) . . ?
O2 C23 C22 118.1(2) . . ?
O2 C23 C24 120.3(2) . . ?
C22 C23 C24 121.6(2) . . ?
C25 C24 C23 115.7(2) . . ?
C25 C24 C32 122.8(2) . . ?
C23 C24 C32 121.3(2) . . ?
C24 C25 C26 124.6(2) . . ?
C24 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C27 C26 C25 117.3(2) . . ?
C27 C26 C28 122.8(2) . . ?
C25 C26 C28 119.8(2) . . ?
C26 C27 C22 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C30 C28 C31 109.4(3) . . ?
C30 C28 C29 108.1(3) . . ?
C31 C28 C29 108.4(3) . . ?
C30 C28 C26 111.8(2) . . ?
C31 C28 C26 110.7(2) . . ?
C29 C28 C26 108.2(2) . . ?
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 . . ?
C34 C32 C24 108.9(2) . . ?
C34 C32 C35 108.4(3) . . ?
C24 C32 C35 111.4(2) . . ?
C34 C32 C33 109.4(2) . . ?
C24 C32 C33 111.8(2) . . ?
C35 C32 C33 106.9(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 . . ?
C41 C36 C37 119.9(3) . . ?
C41 C36 C42A 134.8(5) . . ?
C37 C36 C42A 105.4(5) . . ?
C41 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 118.9(4) . . ?
C36 C37 C42B 103.7(5) . . ?
C38 C37 C42B 137.4(5) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 121.4(4) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C36 C41 C40 121.6(4) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C36 C42A H42A 109.5 . . ?
C36 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C36 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C37 C42B H42D 109.5 . . ?
C37 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C37 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44 C43 C45 118.9(3) . 2_676 ?
C44 C43 C46 122.3(3) . . ?
C45 C43 C46 118.7(3) 2_676 . ?
C44 C43 H43 120.6 . . ?
C45 C43 H43 120.6 2_676 . ?
C45 C44 C43 120.8(3) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C43 120.3(3) . 2_676 ?
C44 C45 H45 119.9 . . ?
C43 C45 H45 119.9 2_676 . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti O2 1.8020(17) . ?
Ti O1 1.8614(17) . ?
Ti N 2.201(2) . ?
Ti Cl1 2.2718(8) . ?
Ti Cl2 2.3415(8) . ?
Ti S 2.5493(8) . ?
S C2 1.767(2) . ?
S C15 1.825(2) . ?
O1 C1 1.351(3) . ?
O2 C23 1.344(3) . ?
N C21 1.285(3) . ?
N C16 1.491(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C7 1.538(3) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C6 C11 1.525(3) . ?
C7 C9 1.525(4) . ?
C7 C8 1.531(4) . ?
C7 C10 1.535(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 C12 1.535(3) . ?
C11 C14 1.536(4) . ?
C11 C13 1.537(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(3) . ?
C15 C16 1.536(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.524(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.527(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.453(3) . ?
C21 H21 1.00(3) . ?
C22 C23 1.392(4) . ?
C22 C27 1.405(3) . ?
C23 C24 1.411(3) . ?
C24 C25 1.391(4) . ?
C24 C32 1.526(4) . ?
C25 C26 1.402(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(4) . ?
C26 C28 1.535(4) . ?
C27 H27 0.9500 . ?
C28 C30 1.520(4) . ?
C28 C31 1.529(4) . ?
C28 C29 1.532(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 C34 1.523(4) . ?
C32 C35 1.536(4) . ?
C32 C33 1.539(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 . ?
C36 C41 1.351(6) . ?
C36 C37 1.368(6) . ?
C36 C42A 1.536(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(6) . ?
C37 C42B 1.515(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.366(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C44 1.382(4) . ?
C43 C45 1.383(4) 2_676 ?
C43 C46 1.526(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(4) . ?
C44 H44 0.9500 . ?
C45 C43 1.383(4) 2_676 ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ti S C2 -85.1(2) . . . . ?
O1 Ti S C2 -4.26(9) . . . . ?
N Ti S C2 -93.10(10) . . . . ?
Cl1 Ti S C2 89.65(8) . . . . ?
Cl2 Ti S C2 -177.71(8) . . . . ?
O2 Ti S C15 21.5(2) . . . . ?
O1 Ti S C15 102.37(10) . . . . ?
N Ti S C15 13.52(10) . . . . ?
Cl1 Ti S C15 -163.72(8) . . . . ?
Cl2 Ti S C15 -71.09(8) . . . . ?
O2 Ti O1 C1 174.8(2) . . . . ?
N Ti O1 C1 91.3(2) . . . . ?
Cl1 Ti O1 C1 -82.5(2) . . . . ?
Cl2 Ti O1 C1 29.0(3) . . . . ?
S Ti O1 C1 10.95(19) . . . . ?
O1 Ti O2 C23 -108.6(3) . . . . ?
N Ti O2 C23 -22.9(3) . . . . ?
Cl1 Ti O2 C23 154.6(2) . . . . ?
Cl2 Ti O2 C23 59.5(3) . . . . ?
S Ti O2 C23 -30.8(4) . . . . ?
O2 Ti N C21 13.7(2) . . . . ?
O1 Ti N C21 113.4(2) . . . . ?
Cl2 Ti N C21 -85.5(2) . . . . ?
S Ti N C21 -168.5(2) . . . . ?
O2 Ti N C16 -165.15(18) . . . . ?
O1 Ti N C16 -65.40(17) . . . . ?
Cl2 Ti N C16 95.63(17) . . . . ?
S Ti N C16 12.62(16) . . . . ?
Ti O1 C1 C6 164.19(17) . . . . ?
Ti O1 C1 C2 -14.5(3) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
O1 C1 C2 S 7.0(3) . . . . ?
C6 C1 C2 S -171.69(18) . . . . ?
C15 S C2 C3 87.0(2) . . . . ?
Ti S C2 C3 -173.24(19) . . . . ?
C15 S C2 C1 -100.00(19) . . . . ?
Ti S C2 C1 -0.27(18) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
S C2 C3 C4 171.71(18) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C7 179.8(2) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C7 C4 C5 C6 -179.5(2) . . . . ?
O1 C1 C6 C5 -179.6(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
O1 C1 C6 C11 -1.0(4) . . . . ?
C2 C1 C6 C11 177.6(2) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 C11 -178.4(2) . . . . ?
C5 C4 C7 C9 111.7(3) . . . . ?
C3 C4 C7 C9 -68.1(3) . . . . ?
C5 C4 C7 C8 -127.5(3) . . . . ?
C3 C4 C7 C8 52.7(3) . . . . ?
C5 C4 C7 C10 -7.0(3) . . . . ?
C3 C4 C7 C10 173.1(2) . . . . ?
C1 C6 C11 C12 -177.5(2) . . . . ?
C5 C6 C11 C12 1.0(3) . . . . ?
C1 C6 C11 C14 62.7(3) . . . . ?
C5 C6 C11 C14 -118.7(3) . . . . ?
C1 C6 C11 C13 -58.2(3) . . . . ?
C5 C6 C11 C13 120.3(3) . . . . ?
C2 S C15 C20 -65.5(2) . . . . ?
Ti S C15 C20 -164.37(16) . . . . ?
C2 S C15 C16 59.89(18) . . . . ?
Ti S C15 C16 -38.99(16) . . . . ?
C21 N C16 C17 15.5(3) . . . . ?
Ti N C16 C17 -165.57(16) . . . . ?
C21 N C16 C15 140.3(2) . . . . ?
Ti N C16 C15 -40.8(2) . . . . ?
C20 C15 C16 N 178.29(19) . . . . ?
S C15 C16 N 53.6(2) . . . . ?
C20 C15 C16 C17 -54.3(3) . . . . ?
S C15 C16 C17 -179.05(16) . . . . ?
N C16 C17 C18 175.7(2) . . . . ?
C15 C16 C17 C18 51.3(3) . . . . ?
C16 C17 C18 C19 -53.3(3) . . . . ?
C17 C18 C19 C20 56.3(3) . . . . ?
C18 C19 C20 C15 -58.8(3) . . . . ?
C16 C15 C20 C19 58.6(3) . . . . ?
S C15 C20 C19 -176.09(17) . . . . ?
C16 N C21 C22 173.8(2) . . . . ?
Ti N C21 C22 -5.1(4) . . . . ?
N C21 C22 C23 -5.8(4) . . . . ?
N C21 C22 C27 -178.9(3) . . . . ?
Ti O2 C23 C22 18.4(4) . . . . ?
Ti O2 C23 C24 -163.73(19) . . . . ?
C27 C22 C23 O2 175.2(2) . . . . ?
C21 C22 C23 O2 2.4(4) . . . . ?
C27 C22 C23 C24 -2.6(4) . . . . ?
C21 C22 C23 C24 -175.4(2) . . . . ?
O2 C23 C24 C25 -176.0(2) . . . . ?
C22 C23 C24 C25 1.8(4) . . . . ?
O2 C23 C24 C32 1.0(4) . . . . ?
C22 C23 C24 C32 178.8(2) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C32 C24 C25 C26 -175.9(3) . . . . ?
C24 C25 C26 C27 -3.1(4) . . . . ?
C24 C25 C26 C28 172.9(3) . . . . ?
C25 C26 C27 C22 2.2(4) . . . . ?
C28 C26 C27 C22 -173.6(2) . . . . ?
C23 C22 C27 C26 0.4(4) . . . . ?
C21 C22 C27 C26 173.7(2) . . . . ?
C27 C26 C28 C30 -2.7(4) . . . . ?
C25 C26 C28 C30 -178.4(3) . . . . ?
C27 C26 C28 C31 -124.9(3) . . . . ?
C25 C26 C28 C31 59.3(4) . . . . ?
C27 C26 C28 C29 116.4(3) . . . . ?
C25 C26 C28 C29 -59.4(3) . . . . ?
C25 C24 C32 C34 110.2(3) . . . . ?
C23 C24 C32 C34 -66.6(3) . . . . ?
C25 C24 C32 C35 -9.3(4) . . . . ?
C23 C24 C32 C35 174.0(3) . . . . ?
C25 C24 C32 C33 -128.8(3) . . . . ?
C23 C24 C32 C33 54.4(3) . . . . ?
C41 C36 C37 C38 0.7(6) . . . . ?
C42A C36 C37 C38 -178.2(4) . . . . ?
C41 C36 C37 C42B 177.8(4) . . . . ?
C42A C36 C37 C42B -1.1(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C42B C37 C38 C39 -176.6(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C41 0.8(5) . . . . ?
C37 C36 C41 C40 0.1(6) . . . . ?
C42A C36 C41 C40 178.6(5) . . . . ?
C39 C40 C41 C36 -0.9(5) . . . . ?
C45 C43 C44 C45 0.5(4) 2_676 . . . ?
C46 C43 C44 C45 -176.4(3) . . . . ?
C43 C44 C45 C43 -0.5(4) . . . 2_676 ?
