#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/16/2201639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201639
loop_
_publ_author_name
'Lensink, Cornelis'
'Gainsford, Graeme J.'
'Brandsma, Menno J.R.'
_publ_section_title
Bis(μ-N-(3-[3-indenyl]propyl-p-toluenesulfamido-N,O,O')-dimethylamidodichorotitanium)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m519
_journal_page_last               m520
_journal_paper_doi               10.1107/S1600536802015787
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ti (C21 H26 N O2 S) Cl2]'
_chemical_formula_sum            'C21 H26 Cl2 N2 O2 S Ti'
_chemical_formula_weight         489.30
_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                94.808(6)
_cell_angle_beta                 100.973(5)
_cell_angle_gamma                109.200(5)
_cell_formula_units_Z            2
_cell_length_a                   7.688(3)
_cell_length_b                   10.122(5)
_cell_length_c                   16.212(7)
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.6
_cell_volume                     1155.0(9)
_computing_cell_refinement       'SMART (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction
;
 SAINT (Siemens, 1996) and SADABS (Sheldrick, 1996)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Make? CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.078
_diffrn_reflns_av_sigmaI/netI    0.101
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14834
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.114
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0747P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.118
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                2627
_reflns_number_total             4641
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1154.9(9)
_cod_database_code               2201639
_cod_database_fobs_code          2201639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ti1 0.94332(10) 0.28639(7) 0.38452(4) 0.0292(2) Uani d . 1 A . Ti
Cl1 0.95819(16) 0.25997(11) 0.24397(6) 0.0419(3) Uani d . 1 . . Cl
Cl2 1.17818(16) 0.19587(12) 0.43266(7) 0.0456(3) Uani d . 1 . . Cl
S1 1.02898(14) 0.58169(10) 0.40401(6) 0.0286(3) Uani d . 1 . . S
O1 1.1662(4) 0.5083(3) 0.40947(16) 0.0305(6) Uani d . 1 . . O
O2 0.9501(4) 0.3195(3) 0.51925(16) 0.0347(7) Uani d . 1 . . O
N1 0.8382(4) 0.4523(3) 0.37891(19) 0.0299(8) Uani d . 1 . . N
N2 0.7201(5) 0.1317(4) 0.3684(2) 0.0420(9) Uani d . 1 . . N
C1 1.0635(5) 0.6921(4) 0.3245(2) 0.0273(9) Uani d . 1 . . C
C2 1.1104(6) 0.6447(4) 0.2518(2) 0.0336(10) Uani d . 1 . . C
H2 1.1305 0.5569 0.2462 0.040 Uiso calc R 1 . . H
C3 1.1275(6) 0.7269(4) 0.1875(3) 0.0359(10) Uani d . 1 . . C
H3 1.1596 0.6945 0.1378 0.043 Uiso calc R 1 . . H
C4 1.0986(5) 0.8563(4) 0.1941(3) 0.0347(10) Uani d . 1 . . C
C5 1.0513(6) 0.9014(4) 0.2677(3) 0.0388(11) Uani d . 1 . . C
H5 1.0303 0.9888 0.2733 0.047 Uiso calc R 1 . . H
C6 1.0344(6) 0.8202(4) 0.3331(2) 0.0344(10) Uani d . 1 . . C
H6 1.0031 0.8524 0.3831 0.041 Uiso calc R 1 . . H
C7 1.1197(7) 0.9453(5) 0.1235(3) 0.0502(13) Uani d . 1 . . C
H7A 1.1529 0.8967 0.0773 0.060 Uiso calc R 1 . . H
H7B 1.2199 1.0376 0.1457 0.060 Uiso calc R 1 . . H
H7C 1.0000 0.9591 0.1017 0.060 Uiso calc R 1 . . H
C8 0.6535(6) 0.4668(5) 0.3838(3) 0.0403(11) Uani d . 1 . . C
H8A 0.6771 0.5638 0.4120 0.048 Uiso calc R 1 . . H
H8B 0.5920 0.3994 0.4194 0.048 Uiso calc R 1 . . H
C9 0.5186(6) 0.4390(5) 0.2963(3) 0.0453(12) Uani d . 1 . . C
H9A 0.5168 0.3511 0.2638 0.054 Uiso calc R 1 . . H
H9B 0.3891 0.4224 0.3045 0.054 Uiso calc R 1 . . H
C10 0.5674(7) 0.5560(5) 0.2441(3) 0.0502(13) Uani d . 1 . . C
H10A 0.6985 0.5750 0.2376 0.060 Uiso calc R 1 . . H
H10B 0.5648 0.6431 0.2757 0.060 Uiso calc R 1 . . H
C11 0.4381(6) 0.5267(5) 0.1564(3) 0.0411(11) Uani d . 1 . . C
C12 0.2972(6) 0.4079(5) 0.1174(3) 0.0423(11) Uani d . 1 . . C
H12 0.2561 0.3252 0.1427 0.051 Uiso calc R 1 . . H
C13 0.2098(6) 0.4207(5) 0.0272(3) 0.0454(12) Uani d . 1 . . C
H13A 0.2244 0.3515 -0.0154 0.054 Uiso calc R 1 . . H
H13B 0.0739 0.4069 0.0199 0.054 Uiso calc R 1 . . H
C14 0.3240(6) 0.5704(5) 0.0205(3) 0.0416(11) Uani d . 1 . . C
C15 0.4566(6) 0.6325(5) 0.0976(3) 0.0397(11) Uani d . 1 . . C
C16 0.5788(7) 0.7745(5) 0.1090(3) 0.0539(13) Uani d . 1 . . C
H16 0.6688 0.8182 0.1612 0.065 Uiso calc R 1 . . H
C17 0.5625(8) 0.8490(6) 0.0404(4) 0.0618(15) Uani d . 1 . . C
H17 0.6428 0.9450 0.0461 0.074 Uiso calc R 1 . . H
C18 0.4307(8) 0.7844(7) -0.0357(4) 0.0680(16) Uani d . 1 . . C
H18 0.4244 0.8363 -0.0816 0.082 Uiso calc R 1 . . H
C19 0.3092(7) 0.6469(6) -0.0457(3) 0.0555(14) Uani d . 1 . . C
H19 0.2164 0.6050 -0.0972 0.067 Uiso calc R 1 . . H
C20A 0.6843(11) 0.0315(9) 0.4275(5) 0.069(2) Uiso d P 0.785(11) A 1 C
H20A 0.5903 0.0454 0.4571 0.083 Uiso calc PR 0.785(11) A 1 H
H20B 0.8023 0.0465 0.4691 0.083 Uiso calc PR 0.785(11) A 1 H
H20C 0.6361 -0.0653 0.3962 0.083 Uiso calc PR 0.785(11) A 1 H
C20B 0.612(4) 0.092(3) 0.4359(17) 0.069(2) Uiso d P 0.215(11) A 2 C
H20D 0.5607 0.1657 0.4502 0.083 Uiso calc PR 0.215(11) A 2 H
H20E 0.6962 0.0830 0.4868 0.083 Uiso calc PR 0.215(11) A 2 H
H20F 0.5072 0.0015 0.4147 0.083 Uiso calc PR 0.215(11) A 2 H
C21 0.5616(8) 0.0853(6) 0.2922(3) 0.0774(18) Uani d . 1 A 2 C
H21A 0.5378 -0.0132 0.2688 0.093 Uiso calc R 1 A 2 H
H21B 0.5943 0.1460 0.2493 0.093 Uiso calc R 1 A 2 H
H21C 0.4475 0.0922 0.3078 0.093 Uiso calc R 1 A 2 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ti1 N1 . . 100.84(15) y
N2 Ti1 O2 . . 89.40(13) ?
N1 Ti1 O2 . . 84.76(11) ?
N2 Ti1 O1 . . 164.90(14) ?
N1 Ti1 O1 . . 64.48(12) ?
O2 Ti1 O1 . . 85.83(10) ?
N2 Ti1 Cl1 . . 94.28(12) ?
N1 Ti1 Cl1 . . 95.94(9) ?
O2 Ti1 Cl1 . . 176.05(8) ?
O1 Ti1 Cl1 . . 90.96(7) ?
N2 Ti1 Cl2 . . 103.80(12) ?
N1 Ti1 Cl2 . . 151.82(10) ?
O2 Ti1 Cl2 . . 82.06(8) ?
O1 Ti1 Cl2 . . 89.73(8) ?
Cl1 Ti1 Cl2 . . 95.64(5) y
O1 S1 O2 . 2_766 116.01(16) ?
O1 S1 N1 . . 100.58(17) ?
O2 S1 N1 2_766 . 114.78(17) ?
O1 S1 C1 . . 108.32(17) ?
O2 S1 C1 2_766 . 103.70(18) ?
N1 S1 C1 . . 113.70(17) ?
S1 O1 Ti1 . . 94.92(13) ?
S1 O2 Ti1 2_766 . 148.35(16) ?
C8 N1 S1 . . 122.1(3) y
C8 N1 Ti1 . . 134.6(3) y
S1 N1 Ti1 . . 99.79(16) y
C20A N2 C21 . . 109.9(4) ?
C21 N2 C20B . . 99.8(11) ?
C20A N2 Ti1 . . 123.8(4) ?
C21 N2 Ti1 . . 126.1(3) ?
C20B N2 Ti1 . . 124.2(11) ?
C6 C1 C2 . . 120.6(4) ?
C6 C1 S1 . . 120.4(3) ?
C2 C1 S1 . . 118.9(3) ?
C3 C2 C1 . . 119.2(4) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 121.5(4) ?
C2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
C5 C4 C3 . . 118.1(4) ?
C5 C4 C7 . . 121.1(4) ?
C3 C4 C7 . . 120.7(4) ?
C6 C5 C4 . . 121.0(4) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C1 C6 C5 . . 119.5(4) ?
C1 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 C9 . . 112.9(4) ?
N1 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
N1 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C8 . . 115.0(4) ?
C10 C9 H9A . . 108.5 ?
C8 C9 H9A . . 108.5 ?
C10 C9 H9B . . 108.5 ?
C8 C9 H9B . . 108.5 ?
H9A C9 H9B . . 107.5 ?
C9 C10 C11 . . 115.1(4) ?
C9 C10 H10A . . 108.5 ?
C11 C10 H10A . . 108.5 ?
C9 C10 H10B . . 108.5 ?
C11 C10 H10B . . 108.5 ?
H10A C10 H10B . . 107.5 ?
C12 C11 C15 . . 108.3(4) ?
C12 C11 C10 . . 128.7(4) ?
C15 C11 C10 . . 122.9(4) ?
C11 C12 C13 . . 111.9(4) ?
C11 C12 H12 . . 124.1 ?
C13 C12 H12 . . 124.1 ?
C14 C13 C12 . . 102.1(3) ?
C14 C13 H13A . . 111.4 ?
C12 C13 H13A . . 111.4 ?
C14 C13 H13B . . 111.4 ?
C12 C13 H13B . . 111.4 ?
H13A C13 H13B . . 109.2 ?
C19 C14 C15 . . 120.9(5) ?
C19 C14 C13 . . 130.2(4) ?
C15 C14 C13 . . 108.8(4) ?
C14 C15 C16 . . 120.4(4) ?
C14 C15 C11 . . 108.9(4) ?
C16 C15 C11 . . 130.7(4) ?
C17 C16 C15 . . 117.5(5) ?
C17 C16 H16 . . 121.3 ?
C15 C16 H16 . . 121.3 ?
C18 C17 C16 . . 120.9(5) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C19 C18 C17 . . 121.3(5) ?
C19 C18 H18 . . 119.4 ?
C17 C18 H18 . . 119.4 ?
C18 C19 C14 . . 119.0(5) ?
C18 C19 H19 . . 120.5 ?
C14 C19 H19 . . 120.5 ?
N2 C20A H20A . . 109.5 ?
N2 C20A H20B . . 109.5 ?
N2 C20A H20C . . 109.5 ?
N2 C20B H20D . . 109.5 ?
N2 C20B H20E . . 109.5 ?
H20D C20B H20E . . 109.5 ?
N2 C20B H20F . . 109.5 ?
H20D C20B H20F . . 109.5 ?
H20E C20B H20F . . 109.5 ?
N2 C21 H21A . . 109.5 ?
N2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 N2 . 1.860(4) y
Ti1 N1 . 2.091(3) y
Ti1 O2 . 2.170(3) y
Ti1 O1 . 2.280(3) y
Ti1 Cl1 . 2.3010(16) y
Ti1 Cl2 . 2.3196(14) y
S1 O1 . 1.471(3) y
S1 O2 2_766 1.477(3) y
S1 N1 . 1.566(3) y
S1 C1 . 1.776(4) y
O2 S1 2_766 1.477(3) ?
N1 C8 . 1.491(5) ?
N2 C20A . 1.450(7) ?
N2 C21 . 1.479(6) ?
N2 C20B . 1.50(3) ?
C1 C6 . 1.387(5) ?
C1 C2 . 1.389(5) ?
C2 C3 . 1.387(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.397(6) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.395(6) ?
C4 C7 . 1.516(5) ?
C5 C6 . 1.395(5) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.533(6) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.502(6) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.515(6) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.331(6) ?
C11 C15 . 1.482(6) ?
C12 C13 . 1.523(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.506(6) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C19 . 1.383(6) ?
C14 C15 . 1.400(6) ?
C15 C16 . 1.408(6) ?
C16 C17 . 1.404(6) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.389(7) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.373(7) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20A H20A . 0.9800 ?
C20A H20B . 0.9800 ?
C20A H20C . 0.9800 ?
C20B H20D . 0.9800 ?
C20B H20E . 0.9800 ?
C20B H20F . 0.9800 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 S1 O1 Ti1 2_766 . 120.47(14)
N1 S1 O1 Ti1 . . -3.98(15)
C1 S1 O1 Ti1 . . -123.49(15)
N2 Ti1 O1 S1 . . -11.0(5)
N1 Ti1 O1 S1 . . 3.24(12)
O2 Ti1 O1 S1 . . -82.93(13)
Cl1 Ti1 O1 S1 . . 99.37(11)
Cl2 Ti1 O1 S1 . . -164.99(11)
N2 Ti1 O2 S1 . 2_766 -130.9(3)
N1 Ti1 O2 S1 . 2_766 -29.9(3)
O1 Ti1 O2 S1 . 2_766 34.8(3)
Cl2 Ti1 O2 S1 . 2_766 125.1(3)
O1 S1 N1 C8 . . 166.1(3)
O2 S1 N1 C8 2_766 . 40.9(3)
C1 S1 N1 C8 . . -78.3(3)
Ti1 S1 N1 C8 . . 161.8(4)
O1 S1 N1 Ti1 . . 4.39(17)
O2 S1 N1 Ti1 2_766 . -120.90(15)
C1 S1 N1 Ti1 . . 119.93(17)
N2 Ti1 N1 C8 . . 15.0(4)
O2 Ti1 N1 C8 . . -73.4(3)
O1 Ti1 N1 C8 . . -161.2(4)
Cl1 Ti1 N1 C8 . . 110.5(3)
Cl2 Ti1 N1 C8 . . -135.7(3)
N2 Ti1 N1 S1 . . 173.17(16)
O2 Ti1 N1 S1 . . 84.79(15)
O1 Ti1 N1 S1 . . -3.08(12)
Cl1 Ti1 N1 S1 . . -91.30(13)
Cl2 Ti1 N1 S1 . . 22.5(3)
N1 Ti1 N2 C20A . . -123.6(5)
O2 Ti1 N2 C20A . . -39.1(5)
O1 Ti1 N2 C20A . . -110.5(7)
Cl1 Ti1 N2 C20A . . 139.5(5)
Cl2 Ti1 N2 C20A . . 42.6(5)
N1 Ti1 N2 C21 . . 61.9(4)
O2 Ti1 N2 C21 . . 146.4(4)
O1 Ti1 N2 C21 . . 75.0(7)
Cl1 Ti1 N2 C21 . . -35.0(4)
Cl2 Ti1 N2 C21 . . -131.9(4)
N1 Ti1 N2 C20B . . -76.8(16)
O2 Ti1 N2 C20B . . 7.7(16)
O1 Ti1 N2 C20B . . -63.7(16)
Cl1 Ti1 N2 C20B . . -173.7(16)
Cl2 Ti1 N2 C20B . . 89.4(16)
O1 S1 C1 C6 . . -146.5(3)
O2 S1 C1 C6 2_766 . -22.7(4)
N1 S1 C1 C6 . . 102.6(3)
Ti1 S1 C1 C6 . . 155.6(3)
O1 S1 C1 C2 . . 36.9(3)
O2 S1 C1 C2 2_766 . 160.7(3)
N1 S1 C1 C2 . . -74.0(3)
Ti1 S1 C1 C2 . . -21.0(4)
C6 C1 C2 C3 . . -0.1(6)
S1 C1 C2 C3 . . 176.5(3)
C1 C2 C3 C4 . . 0.0(6)
C2 C3 C4 C5 . . -0.1(6)
C2 C3 C4 C7 . . 179.5(4)
C3 C4 C5 C6 . . 0.4(6)
C7 C4 C5 C6 . . -179.2(4)
C2 C1 C6 C5 . . 0.4(6)
S1 C1 C6 C5 . . -176.2(3)
C4 C5 C6 C1 . . -0.5(6)
S1 N1 C8 C9 . . 113.5(4)
Ti1 N1 C8 C9 . . -92.2(4)
N1 C8 C9 C10 . . -74.8(5)
C8 C9 C10 C11 . . 178.0(4)
C9 C10 C11 C12 . . -5.7(7)
C9 C10 C11 C15 . . 176.2(4)
C15 C11 C12 C13 . . 1.5(5)
C10 C11 C12 C13 . . -176.8(4)
C11 C12 C13 C14 . . -0.8(5)
C12 C13 C14 C19 . . -178.1(5)
C12 C13 C14 C15 . . -0.4(5)
C19 C14 C15 C16 . . -0.4(7)
C13 C14 C15 C16 . . -178.4(4)
C19 C14 C15 C11 . . 179.2(4)
C13 C14 C15 C11 . . 1.3(5)
C12 C11 C15 C14 . . -1.8(5)
C10 C11 C15 C14 . . 176.6(4)
C12 C11 C15 C16 . . 177.8(5)
C10 C11 C15 C16 . . -3.8(8)
C14 C15 C16 C17 . . -0.5(7)
C11 C15 C16 C17 . . 180.0(5)
C15 C16 C17 C18 . . -0.1(8)
C16 C17 C18 C19 . . 1.5(8)
C17 C18 C19 C14 . . -2.4(8)
C15 C14 C19 C18 . . 1.9(7)
C13 C14 C19 C18 . . 179.3(4)
