#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/13/4071344.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_4071344
loop_
_publ_author_name
'Vujkovic, Nadia'
'Fillol, Julio Lloret'
'Ward, Benjamin D.'
'Wadepohl, Hubert'
'Mountford, Philip'
'Gade, Lutz H.'
_publ_section_title
;
 Insertions into Azatitanacyclobutenes: New Insights into Three-Component
 Coupling Reactions Involving Imidotitanium Intermediates
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2518
_journal_paper_doi               10.1021/om8001203
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C40.5 H48 N4 S Ti'
_chemical_formula_weight         670.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_nv14
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.782(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1455(13)
_cell_length_b                   12.2427(15)
_cell_length_c                   25.737(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3479.5(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2006)'
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2006)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1999-2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            84423
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004-2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         10622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0531P)²+0.8437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                7602
_reflns_number_total             10622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8001203-file002.cif
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C40.50 H48 N4 S Ti'
_cod_database_code               4071344
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               664
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.34416(16) 0.29187(14) 0.39747(7) 0.0162(3) Uani 1 1 d .
H1 H 0.4215 0.3081 0.4162 0.019 Uiso 1 1 calc R
C2 C 0.26421(16) 0.37417(14) 0.38614(7) 0.0161(3) Uani 1 1 d .
C3 C 0.11784(16) -0.03448(14) 0.27881(6) 0.0153(3) Uani 1 1 d .
H3A H 0.1781 -0.0939 0.2859 0.018 Uiso 1 1 calc R
H3B H 0.0811 -0.0411 0.2417 0.018 Uiso 1 1 calc R
C4 C -0.03300(17) -0.16759(15) 0.30037(7) 0.0194(4) Uani 1 1 d .
H4A H -0.0978 -0.1841 0.3214 0.029 Uiso 1 1 calc R
H4B H 0.0322 -0.2213 0.3080 0.029 Uiso 1 1 calc R
H4C H -0.0652 -0.1707 0.2630 0.029 Uiso 1 1 calc R
C5 C -0.07917(16) 0.03465(15) 0.30187(6) 0.0154(3) Uani 1 1 d .
C6 C -0.19639(16) 0.01245(16) 0.27889(7) 0.0192(4) Uani 1 1 d .
H6 H -0.2200 -0.0605 0.2700 0.023 Uiso 1 1 calc R
C7 C -0.27899(17) 0.09688(17) 0.26888(7) 0.0215(4) Uani 1 1 d .
H7 H -0.3595 0.0827 0.2531 0.026 Uiso 1 1 calc R
C8 C -0.24229(17) 0.20216(16) 0.28229(7) 0.0206(4) Uani 1 1 d .
H8 H -0.2973 0.2615 0.2763 0.025 Uiso 1 1 calc R
C9 C -0.12450(16) 0.21937(15) 0.30454(7) 0.0178(4) Uani 1 1 d .
H9 H -0.0996 0.2918 0.3137 0.021 Uiso 1 1 calc R
C10 C 0.13804(15) 0.04329(14) 0.45291(6) 0.0143(3) Uani 1 1 d .
C11 C 0.13967(15) -0.05257(15) 0.48267(7) 0.0161(3) Uani 1 1 d .
H11 H 0.1161 -0.1197 0.4658 0.019 Uiso 1 1 calc R
C12 C 0.17539(16) -0.05073(16) 0.53660(7) 0.0191(4) Uani 1 1 d .
C13 C 0.21201(16) 0.04707(17) 0.56069(7) 0.0215(4) Uani 1 1 d .
H13 H 0.2389 0.0482 0.5973 0.026 Uiso 1 1 calc R
C14 C 0.21014(17) 0.14432(16) 0.53202(7) 0.0217(4) Uani 1 1 d .
C15 C 0.16991(16) 0.14191(15) 0.47881(7) 0.0175(3) Uani 1 1 d .
H15 H 0.1637 0.2082 0.4595 0.021 Uiso 1 1 calc R
C16 C 0.17332(18) -0.15536(17) 0.56725(7) 0.0255(4) Uani 1 1 d .
H16A H 0.2046 -0.1417 0.6041 0.038 Uiso 1 1 calc R
H16B H 0.2241 -0.2100 0.5529 0.038 Uiso 1 1 calc R
H16C H 0.0900 -0.1824 0.5646 0.038 Uiso 1 1 calc R
C17 C 0.2557(2) 0.24916(19) 0.55814(9) 0.0360(5) Uani 1 1 d .
H17A H 0.2378 0.2499 0.5944 0.054 Uiso 1 1 calc R
H17B H 0.2155 0.3112 0.5390 0.054 Uiso 1 1 calc R
H17C H 0.3433 0.2547 0.5580 0.054 Uiso 1 1 calc R
C18 C 0.25834(16) 0.09557(15) 0.24785(7) 0.0162(3) Uani 1 1 d .
C19 C 0.28167(18) 0.02256(16) 0.20863(7) 0.0224(4) Uani 1 1 d .
H19 H 0.2424 -0.0465 0.2060 0.027 Uiso 1 1 calc R
C20 C 0.36123(19) 0.04918(17) 0.17337(8) 0.0261(4) Uani 1 1 d .
C21 C 0.41916(17) 0.14951(17) 0.17757(7) 0.0240(4) Uani 1 1 d .
H21 H 0.4751 0.1673 0.1541 0.029 Uiso 1 1 calc R
C22 C 0.39661(16) 0.22438(16) 0.21559(7) 0.0207(4) Uani 1 1 d .
C23 C 0.31609(16) 0.19772(15) 0.25005(7) 0.0175(4) Uani 1 1 d .
H23 H 0.2996 0.2495 0.2757 0.021 Uiso 1 1 calc R
C24 C 0.3824(3) -0.0307(2) 0.13062(10) 0.0437(6) Uani 1 1 d .
H24A H 0.3406 -0.0049 0.0969 0.066 Uiso 1 1 calc R
H24B H 0.3509 -0.1026 0.1386 0.066 Uiso 1 1 calc R
H24C H 0.4694 -0.0362 0.1287 0.066 Uiso 1 1 calc R
C25 C 0.45768(19) 0.33474(17) 0.21865(9) 0.0293(5) Uani 1 1 d .
H25A H 0.4126 0.3844 0.1932 0.044 Uiso 1 1 calc R
H25B H 0.5407 0.3269 0.2106 0.044 Uiso 1 1 calc R
H25C H 0.4593 0.3646 0.2541 0.044 Uiso 1 1 calc R
C26 C 0.06111(16) -0.05727(14) 0.37387(6) 0.0148(3) Uani 1 1 d .
H26A H -0.0076 -0.0808 0.3919 0.018 Uiso 1 1 calc R
H26B H 0.1245 -0.1142 0.3802 0.018 Uiso 1 1 calc R
C27 C 0.01684(15) -0.05288(14) 0.31404(6) 0.0145(3) Uani 1 1 d .
C28 C 0.28876(16) 0.48783(14) 0.40317(7) 0.0171(3) Uani 1 1 d .
C29 C 0.25592(17) 0.57587(15) 0.36983(7) 0.0201(4) Uani 1 1 d .
H29 H 0.2136 0.5628 0.3358 0.024 Uiso 1 1 calc R
C30 C 0.28409(18) 0.68216(16) 0.38559(8) 0.0241(4) Uani 1 1 d .
H30 H 0.2629 0.7409 0.3620 0.029 Uiso 1 1 calc R
C31 C 0.34274(19) 0.70335(16) 0.43539(9) 0.0283(5) Uani 1 1 d .
H31 H 0.3615 0.7762 0.4462 0.034 Uiso 1 1 calc R
C32 C 0.3737(2) 0.61705(17) 0.46918(9) 0.0330(5) Uani 1 1 d .
H32 H 0.4138 0.6308 0.5035 0.040 Uiso 1 1 calc R
C33 C 0.3467(2) 0.51055(16) 0.45330(8) 0.0273(4) Uani 1 1 d .
H33 H 0.3681 0.4522 0.4771 0.033 Uiso 1 1 calc R
C34 C 0.42386(16) 0.10908(14) 0.39517(7) 0.0156(3) Uani 1 1 d .
C35 C 0.38528(17) -0.00930(14) 0.38449(8) 0.0224(4) Uani 1 1 d .
H35A H 0.3236 -0.0291 0.4066 0.034 Uiso 1 1 calc R
H35B H 0.4557 -0.0573 0.3926 0.034 Uiso 1 1 calc R
H35C H 0.3518 -0.0175 0.3475 0.034 Uiso 1 1 calc R
C36 C 0.47814(18) 0.11665(16) 0.45316(7) 0.0234(4) Uani 1 1 d .
H36A H 0.5130 0.1894 0.4604 0.035 Uiso 1 1 calc R
H36B H 0.5416 0.0613 0.4609 0.035 Uiso 1 1 calc R
H36C H 0.4144 0.1040 0.4752 0.035 Uiso 1 1 calc R
C37 C 0.52032(17) 0.13701(16) 0.36046(8) 0.0229(4) Uani 1 1 d .
H37A H 0.4859 0.1299 0.3235 0.034 Uiso 1 1 calc R
H37B H 0.5889 0.0868 0.3682 0.034 Uiso 1 1 calc R
H37C H 0.5481 0.2122 0.3674 0.034 Uiso 1 1 calc R
C38 C 0.0134(2) 0.0407(2) 0.05107(11) 0.0426(6) Uani 1 1 d .
H38 H 0.0228 0.0685 0.0858 0.051 Uiso 0.50 1 d PR
C39 C 0.0510(3) -0.0630(2) 0.04095(11) 0.0567(8) Uani 1 1 d .
H39 H 0.0863 -0.1078 0.0691 0.068 Uiso 1 1 calc R
C40 C -0.0381(3) 0.1028(2) 0.00962(12) 0.0575(8) Uani 1 1 d .
H40 H -0.0653 0.1746 0.0159 0.069 Uiso 1 1 calc R
C41 C 0.0376(4) 0.0864(4) 0.10377(18) 0.0350(10) Uani 0.50 1 d PG
H41A H 0.1238 0.0854 0.1179 0.052 Uiso 0.50 1 d PG
H41B H -0.0069 0.0377 0.1246 0.052 Uiso 0.50 1 d PG
H41C H 0.0063 0.1610 0.1054 0.052 Uiso 0.50 1 d PG
N1 N 0.10973(13) 0.04390(11) 0.39820(5) 0.0137(3) Uani 1 1 d .
N2 N 0.18175(13) 0.07003(12) 0.28535(5) 0.0148(3) Uani 1 1 d .
N3 N -0.04320(13) 0.13844(12) 0.31384(5) 0.0147(3) Uani 1 1 d .
N4 N 0.31797(13) 0.18534(12) 0.38286(5) 0.0135(3) Uani 1 1 d .
S S 0.12551(4) 0.33918(4) 0.349440(18) 0.01789(10) Uani 1 1 d .
Ti Ti 0.15223(3) 0.14644(2) 0.347625(11) 0.01261(8) Uani 1 1 d .
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'
N N 0.0061 0.0033 '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
C2 C1 N4 122.55(16) . .
C2 C1 H1 118.7 . .
N4 C1 H1 118.7 . .
C1 C2 C28 123.35(16) . .
C1 C2 S 116.24(13) . .
C28 C2 S 120.40(13) . .
N2 C3 C27 116.07(14) . .
N2 C3 H3A 108.3 . .
C27 C3 H3A 108.3 . .
N2 C3 H3B 108.3 . .
C27 C3 H3B 108.3 . .
H3A C3 H3B 107.4 . .
C27 C4 H4A 109.5 . .
C27 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C27 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 C6 120.89(17) . .
N3 C5 C27 115.90(15) . .
C6 C5 C27 123.19(16) . .
C7 C6 C5 119.83(18) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C8 C7 C6 118.87(17) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C9 C8 C7 118.71(18) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
N3 C9 C8 122.98(17) . .
N3 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
C11 C10 N1 122.60(16) . .
C11 C10 C15 118.56(15) . .
N1 C10 C15 118.80(15) . .
C12 C11 C10 120.85(17) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C13 C12 C11 119.22(17) . .
C13 C12 C16 121.69(16) . .
C11 C12 C16 119.08(17) . .
C12 C13 C14 121.14(16) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 118.94(17) . .
C15 C14 C17 120.34(19) . .
C13 C14 C17 120.68(17) . .
C14 C15 C10 121.13(17) . .
C14 C15 H15 119.4 . .
C10 C15 H15 119.4 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 117.99(16) . .
C19 C18 N2 122.82(17) . .
C23 C18 N2 119.18(16) . .
C20 C19 C18 121.22(19) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C21 C20 C19 119.25(18) . .
C21 C20 C24 120.83(19) . .
C19 C20 C24 119.9(2) . .
C20 C21 C22 120.90(18) . .
C20 C21 H21 119.5 . .
C22 C21 H21 119.5 . .
C23 C22 C21 119.42(18) . .
C23 C22 C25 120.30(18) . .
C21 C22 C25 120.28(17) . .
C22 C23 C18 121.19(18) . .
C22 C23 H23 119.4 . .
C18 C23 H23 119.4 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N1 C26 C27 116.48(14) . .
N1 C26 H26A 108.2 . .
C27 C26 H26A 108.2 . .
N1 C26 H26B 108.2 . .
C27 C26 H26B 108.2 . .
H26A C26 H26B 107.3 . .
C5 C27 C4 112.09(14) . .
C5 C27 C26 110.47(14) . .
C4 C27 C26 104.61(14) . .
C5 C27 C3 108.88(14) . .
C4 C27 C3 105.51(14) . .
C26 C27 C3 115.17(14) . .
C33 C28 C29 117.79(17) . .
C33 C28 C2 120.62(16) . .
C29 C28 C2 121.59(16) . .
C30 C29 C28 121.00(18) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C31 C30 C29 120.50(18) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 119.10(18) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C31 C32 C33 120.49(19) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C28 121.09(18) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
N4 C34 C35 110.95(14) . .
N4 C34 C37 109.41(14) . .
C35 C34 C37 108.11(15) . .
N4 C34 C36 111.21(14) . .
C35 C34 C36 107.25(15) . .
C37 C34 C36 109.83(15) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C40 C38 C39 118.2(3) . .
C40 C38 C41 121.0(3) . .
C39 C38 C41 120.6(3) . .
C40 C38 H38 120.9 . .
C39 C38 H38 120.9 . .
C41 C38 H38 4.7 . .
C38 C39 C40 120.7(3) . 3
C38 C39 H39 119.6 . .
C40 C39 H39 119.6 3 .
C38 C40 C39 121.1(3) . 3
C38 C40 H40 119.4 . .
C39 C40 H40 119.4 3 .
C38 C41 H38 8.6 . .
C38 C41 H41A 112.8 . .
H38 C41 H41A 120.2 . .
C38 C41 H41B 103.3 . .
H38 C41 H41B 96.0 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 112.1 . .
H38 C41 H41C 111.1 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C10 N1 C26 116.56(14) . .
C10 N1 Ti 130.12(12) . .
C26 N1 Ti 112.14(10) . .
C18 N2 C3 116.53(14) . .
C18 N2 Ti 130.67(12) . .
C3 N2 Ti 112.70(11) . .
C9 N3 C5 118.68(15) . .
C9 N3 Ti 129.48(12) . .
C5 N3 Ti 111.85(11) . .
C1 N4 C34 113.50(14) . .
C1 N4 Ti 119.82(11) . .
C34 N4 Ti 126.66(11) . .
C2 S Ti 98.59(6) . .
N1 Ti N2 109.51(6) . .
N1 Ti N4 98.41(6) . .
N2 Ti N4 104.00(6) . .
N1 Ti N3 85.29(6) . .
N2 Ti N3 85.53(6) . .
N4 Ti N3 167.78(6) . .
N1 Ti S 126.44(5) . .
N2 Ti S 122.34(5) . .
N4 Ti S 82.27(4) . .
N3 Ti S 86.17(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.351(2) .
C1 N4 1.378(2) .
C1 H1 0.9500 .
C2 C28 1.473(2) .
C2 S 1.7521(18) .
C3 N2 1.463(2) .
C3 C27 1.554(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C27 1.533(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N3 1.355(2) .
C5 C6 1.386(2) .
C5 C27 1.517(2) .
C6 C7 1.385(3) .
C6 H6 0.9500 .
C7 C8 1.382(3) .
C7 H7 0.9500 .
C8 C9 1.376(3) .
C8 H8 0.9500 .
C9 N3 1.342(2) .
C9 H9 0.9500 .
C10 C11 1.400(2) .
C10 N1 1.401(2) .
C10 C15 1.402(2) .
C11 C12 1.391(2) .
C11 H11 0.9500 .
C12 C13 1.384(3) .
C12 C16 1.506(3) .
C13 C14 1.399(3) .
C13 H13 0.9500 .
C14 C15 1.382(2) .
C14 C17 1.505(3) .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.399(2) .
C18 C23 1.404(3) .
C18 N2 1.407(2) .
C19 C20 1.391(3) .
C19 H19 0.9500 .
C20 C21 1.385(3) .
C20 C24 1.514(3) .
C21 C22 1.388(3) .
C21 H21 0.9500 .
C22 C23 1.384(2) .
C22 C25 1.510(3) .
C23 H23 0.9500 .
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 N1 1.459(2) .
C26 C27 1.553(2) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C28 C33 1.390(3) .
C28 C29 1.395(2) .
C29 C30 1.386(3) .
C29 H29 0.9500 .
C30 C31 1.382(3) .
C30 H30 0.9500 .
C31 C32 1.382(3) .
C31 H31 0.9500 .
C32 C33 1.387(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 N4 1.505(2) .
C34 C35 1.526(2) .
C34 C37 1.527(2) .
C34 C36 1.536(2) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C40 1.372(4) .
C38 C39 1.372(4) .
C38 C41 1.459(5) .
C38 H38 0.9500 .
C39 C40 1.379(4) 3
C39 H39 0.9500 .
C40 C39 1.379(4) 3
C40 H40 0.9500 .
C41 H38 0.5178 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
N1 Ti 1.9136(14) .
N2 Ti 1.9223(14) .
N3 Ti 2.2355(15) .
N4 Ti 2.0019(15) .
S Ti 2.3796(6) .
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_4
N4 C1 C2 C28 177.56(16) .
N4 C1 C2 S -2.2(2) .
N3 C5 C6 C7 -1.3(3) .
C27 C5 C6 C7 -179.86(16) .
C5 C6 C7 C8 -0.2(3) .
C6 C7 C8 C9 0.8(3) .
C7 C8 C9 N3 0.0(3) .
N1 C10 C11 C12 176.06(16) .
C15 C10 C11 C12 -1.8(3) .
C10 C11 C12 C13 -1.3(3) .
C10 C11 C12 C16 178.75(16) .
C11 C12 C13 C14 2.0(3) .
C16 C12 C13 C14 -178.10(17) .
C12 C13 C14 C15 0.5(3) .
C12 C13 C14 C17 -177.11(19) .
C13 C14 C15 C10 -3.8(3) .
C17 C14 C15 C10 173.89(18) .
C11 C10 C15 C14 4.4(3) .
N1 C10 C15 C14 -173.56(16) .
C23 C18 C19 C20 1.1(3) .
N2 C18 C19 C20 -177.71(17) .
C18 C19 C20 C21 0.6(3) .
C18 C19 C20 C24 -178.7(2) .
C19 C20 C21 C22 -1.5(3) .
C24 C20 C21 C22 177.7(2) .
C20 C21 C22 C23 0.7(3) .
C20 C21 C22 C25 -178.18(18) .
C21 C22 C23 C18 1.1(3) .
C25 C22 C23 C18 179.98(17) .
C19 C18 C23 C22 -2.0(3) .
N2 C18 C23 C22 176.88(16) .
N3 C5 C27 C4 178.68(15) .
C6 C5 C27 C4 -2.7(2) .
N3 C5 C27 C26 62.43(19) .
C6 C5 C27 C26 -118.95(18) .
N3 C5 C27 C3 -64.98(18) .
C6 C5 C27 C3 113.64(18) .
N1 C26 C27 C5 -57.02(19) .
N1 C26 C27 C4 -177.83(15) .
N1 C26 C27 C3 66.84(19) .
N2 C3 C27 C5 60.58(18) .
N2 C3 C27 C4 -178.92(14) .
N2 C3 C27 C26 -64.11(19) .
C1 C2 C28 C33 -41.2(3) .
S C2 C28 C33 138.55(17) .
C1 C2 C28 C29 138.33(19) .
S C2 C28 C29 -41.9(2) .
C33 C28 C29 C30 2.3(3) .
C2 C28 C29 C30 -177.26(18) .
C28 C29 C30 C31 -1.7(3) .
C29 C30 C31 C32 0.4(3) .
C30 C31 C32 C33 0.2(4) .
C31 C32 C33 C28 0.4(4) .
C29 C28 C33 C32 -1.6(3) .
C2 C28 C33 C32 177.9(2) .
C40 C38 C39 C40 0.5(5) 3
C41 C38 C39 C40 -174.1(3) 3
C39 C38 C40 C39 -0.5(5) 3
C41 C38 C40 C39 174.0(3) 3
C11 C10 N1 C26 10.4(2) .
C15 C10 N1 C26 -171.75(15) .
C11 C10 N1 Ti -156.04(13) .
C15 C10 N1 Ti 21.8(2) .
C27 C26 N1 C10 173.62(14) .
C27 C26 N1 Ti -17.54(18) .
C19 C18 N2 C3 -5.2(2) .
C23 C18 N2 C3 175.94(15) .
C19 C18 N2 Ti 170.68(14) .
C23 C18 N2 Ti -8.1(2) .
C27 C3 N2 C18 -169.49(14) .
C27 C3 N2 Ti 13.86(18) .
C8 C9 N3 C5 -1.5(3) .
C8 C9 N3 Ti 178.55(13) .
C6 C5 N3 C9 2.1(2) .
C27 C5 N3 C9 -179.24(14) .
C6 C5 N3 Ti -177.92(13) .
C27 C5 N3 Ti 0.73(18) .
C2 C1 N4 C34 174.71(16) .
C2 C1 N4 Ti -4.2(2) .
C35 C34 N4 C1 172.86(15) .
C37 C34 N4 C1 -67.94(18) .
C36 C34 N4 C1 53.57(19) .
C35 C34 N4 Ti -8.3(2) .
C37 C34 N4 Ti 110.87(15) .
C36 C34 N4 Ti -127.63(14) .
C1 C2 S Ti 5.82(15) .
C28 C2 S Ti -173.93(13) .
C10 N1 Ti N2 143.54(14) .
C26 N1 Ti N2 -23.38(13) .
C10 N1 Ti N4 35.37(15) .
C26 N1 Ti N4 -131.54(11) .
C10 N1 Ti N3 -132.90(15) .
C26 N1 Ti N3 60.18(11) .
C10 N1 Ti S -51.19(16) .
C26 N1 Ti S 141.89(10) .
C18 N2 Ti N1 -150.71(15) .
C3 N2 Ti N1 25.33(13) .
C18 N2 Ti N4 -46.34(16) .
C3 N2 Ti N4 129.70(11) .
C18 N2 Ti N3 125.89(15) .
C3 N2 Ti N3 -58.06(12) .
C18 N2 Ti S 43.30(17) .
C3 N2 Ti S -140.65(10) .
C1 N4 Ti N1 -119.73(13) .
C34 N4 Ti N1 61.54(14) .
C1 N4 Ti N2 127.64(13) .
C34 N4 Ti N2 -51.09(14) .
C1 N4 Ti N3 -12.9(3) .
C34 N4 Ti N3 168.4(2) .
C1 N4 Ti S 6.14(12) .
C34 N4 Ti S -172.59(13) .
C9 N3 Ti N1 124.38(15) .
C5 N3 Ti N1 -55.58(12) .
C9 N3 Ti N2 -125.59(15) .
C5 N3 Ti N2 54.45(12) .
C9 N3 Ti N4 16.2(3) .
C5 N3 Ti N4 -163.8(2) .
C9 N3 Ti S -2.70(14) .
C5 N3 Ti S 177.34(11) .
C2 S Ti N1 89.04(8) .
C2 S Ti N2 -107.44(8) .
C2 S Ti N4 -5.73(7) .
C2 S Ti N3 170.31(7) .
