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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060477.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_4060477
loop_
_publ_author_name
'Vojtech Jancik'
'Leslie W. Pineda'
'A. Claudia Stückl'
'Herbert W. Roesky'
'Regine Herbst-Irmer'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049400b
_journal_year                    2005
_chemical_formula_moiety         'C42 H56 F3 N3 O3 S2 Ti'
_chemical_formula_sum            'C42 H56 F3 N3 O3 S2 Ti'
_chemical_formula_weight         819.92
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.3630(10)
_cell_angle_beta                 94.1310(10)
_cell_angle_gamma                109.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6619(4)
_cell_length_b                   12.7780(4)
_cell_length_c                   16.7565(6)
_cell_measurement_temperature    132(2)
_cell_volume                     2149.80(13)
_diffrn_ambient_temperature      132(2)
_exptl_crystal_density_diffrn    1.267
_cod_database_code               4060477
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
Ti1 Ti 0.76796(2) 0.307021(19) 0.274986(14) 0.01304(6) Uani 1 1 d . . .
S2 S 0.76141(3) 0.32947(3) 0.13309(2) 0.01803(8) Uani 1 1 d . . .
C3 C 0.62230(13) 0.20875(11) 0.13832(8) 0.0162(3) Uani 1 1 d . . .
N4 N 0.63258(11) 0.18121(9) 0.21854(7) 0.0156(2) Uani 1 1 d . . .
C5 C 0.53257(13) 0.08741(11) 0.24595(8) 0.0169(3) Uani 1 1 d . . .
C6 C 0.41521(14) 0.09792(13) 0.27050(9) 0.0217(3) Uani 1 1 d . . .
C7 C 0.31960(16) 0.00711(14) 0.29786(10) 0.0278(3) Uani 1 1 d . . .
C8 C 0.34118(17) -0.09416(13) 0.30111(10) 0.0281(3) Uani 1 1 d . . .
C9 C 0.45751(16) -0.10477(13) 0.27638(9) 0.0257(3) Uani 1 1 d . . .
C10 C 0.55385(15) -0.01423(12) 0.24836(9) 0.0205(3) Uani 1 1 d . . .
C11 C 0.52249(14) 0.15869(12) 0.08262(9) 0.0198(3) Uani 1 1 d . . .
C12 C 0.50554(16) 0.19246(13) -0.00300(9) 0.0259(3) Uani 1 1 d . . .
C13 C 0.37382(19) 0.11247(15) -0.04293(11) 0.0327(4) Uani 1 1 d . . .
C14 C 0.4995(2) 0.31098(16) -0.00403(13) 0.0405(5) Uani 1 1 d . . .
C15 C 0.62034(19) 0.18478(17) -0.05014(10) 0.0356(4) Uani 1 1 d . . .
N16 N 0.88389(11) 0.46836(9) 0.27826(7) 0.0149(2) Uani 1 1 d . . .
C17 C 0.96368(13) 0.50536(11) 0.34619(8) 0.0161(3) Uani 1 1 d . . .
C18 C 1.01634(13) 0.43739(12) 0.39221(8) 0.0170(3) Uani 1 1 d . . .
C19 C 1.00818(13) 0.32696(11) 0.37563(8) 0.0161(3) Uani 1 1 d . . .
N20 N 0.91718(11) 0.25864(9) 0.32140(7) 0.0145(2) Uani 1 1 d . . .
C21 C 0.88287(13) 0.54997(11) 0.21979(8) 0.0162(3) Uani 1 1 d . . .
C22 C 0.77676(14) 0.59208(11) 0.21090(8) 0.0180(3) Uani 1 1 d . . .
C23 C 0.78388(15) 0.67188(13) 0.15482(9) 0.0224(3) Uani 1 1 d . . .
C24 C 0.89122(16) 0.70848(13) 0.10897(9) 0.0255(3) Uani 1 1 d . . .
C25 C 0.99248(16) 0.66287(13) 0.11662(9) 0.0237(3) Uani 1 1 d . . .
C26 C 0.98994(14) 0.58187(11) 0.17118(9) 0.0186(3) Uani 1 1 d . . .
C27 C 1.09952(14) 0.52910(12) 0.17609(9) 0.0209(3) Uani 1 1 d . . .
C28 C 1.12707(17) 0.49367(15) 0.09315(10) 0.0278(3) Uani 1 1 d . . .
C29 C 1.22769(16) 0.60580(15) 0.22136(11) 0.0295(4) Uani 1 1 d . . .
C30 C 0.65417(14) 0.55035(13) 0.25785(9) 0.0205(3) Uani 1 1 d . . .
C31 C 0.53398(16) 0.47775(15) 0.20331(11) 0.0303(4) Uani 1 1 d . . .
C32 C 0.62046(18) 0.64401(15) 0.29928(12) 0.0321(4) Uani 1 1 d . . .
C33 C 1.00106(16) 0.62571(12) 0.37419(9) 0.0207(3) Uani 1 1 d . . .
C34 C 1.10943(15) 0.28689(14) 0.42102(10) 0.0220(3) Uani 1 1 d . . .
C35 C 0.90968(13) 0.14335(11) 0.31136(8) 0.0156(3) Uani 1 1 d . . .
C36 C 0.85395(13) 0.06911(12) 0.37043(8) 0.0173(3) Uani 1 1 d . . .
C37 C 0.84407(15) -0.04169(12) 0.35690(9) 0.0211(3) Uani 1 1 d . . .
C38 C 0.88833(15) -0.07749(13) 0.28904(9) 0.0235(3) Uani 1 1 d . . .
C39 C 0.94248(15) -0.00281(13) 0.23206(9) 0.0217(3) Uani 1 1 d . . .
C40 C 0.95346(13) 0.10880(12) 0.24154(8) 0.0177(3) Uani 1 1 d . . .
C41 C 1.01504(14) 0.18861(13) 0.17822(9) 0.0206(3) Uani 1 1 d . . .
C42 C 0.9545(2) 0.14421(16) 0.09363(10) 0.0337(4) Uani 1 1 d . . .
C43 C 1.16623(18) 0.21622(18) 0.18463(13) 0.0375(4) Uani 1 1 d . . .
C44 C 0.80581(14) 0.10277(12) 0.44747(8) 0.0186(3) Uani 1 1 d . . .
C45 C 0.65491(15) 0.05129(14) 0.45061(10) 0.0230(3) Uani 1 1 d . . .
C46 C 0.87558(17) 0.07120(15) 0.52194(9) 0.0254(3) Uani 1 1 d . . .
O47 O 0.67057(9) 0.31163(8) 0.37016(6) 0.0186(2) Uani 1 1 d . . .
S48 S 0.66265(3) 0.36401(3) 0.44967(2) 0.01776(8) Uani 1 1 d . . .
O49 O 0.70012(11) 0.30833(10) 0.51506(6) 0.0269(2) Uani 1 1 d . . .
O50 O 0.71556(10) 0.48225(9) 0.45099(6) 0.0241(2) Uani 1 1 d . . .
C51 C 0.48225(15) 0.33017(13) 0.44883(9) 0.0243(3) Uani 1 1 d . . .
F52 F 0.42118(9) 0.22166(8) 0.44613(6) 0.0354(2) Uani 1 1 d . . .
F53 F 0.45274(10) 0.37391(9) 0.51433(6) 0.0374(2) Uani 1 1 d . . .
F54 F 0.43572(9) 0.37111(10) 0.38530(6) 0.0388(3) Uani 1 1 d . . .
H55 H 0.4017(16) 0.1682(14) 0.2701(10) 0.021(4) Uiso 1 1 d . . .
H56 H 0.240(2) 0.0134(16) 0.3149(12) 0.036(5) Uiso 1 1 d . . .
H57 H 0.2764(18) -0.1544(16) 0.3202(11) 0.030(5) Uiso 1 1 d . . .
H58 H 0.4714(18) -0.1750(16) 0.2774(11) 0.030(5) Uiso 1 1 d . . .
H59 H 0.6348(17) -0.0198(14) 0.2312(10) 0.022(4) Uiso 1 1 d . . .
H60 H 0.4557(17) 0.0968(14) 0.0981(10) 0.021(4) Uiso 1 1 d . . .
H61 H 0.3764(18) 0.0350(16) -0.0448(11) 0.029(5) Uiso 1 1 d . . .
H62 H 0.302(2) 0.1167(16) -0.0126(12) 0.033(5) Uiso 1 1 d . . .
H63 H 0.3602(19) 0.1327(16) -0.0963(13) 0.037(5) Uiso 1 1 d . . .
H64 H 0.579(2) 0.3678(17) 0.0249(12) 0.038(5) Uiso 1 1 d . . .
H65 H 0.489(2) 0.3289(18) -0.0572(14) 0.050(6) Uiso 1 1 d . . .
H66 H 0.424(2) 0.3150(18) 0.0242(13) 0.045(6) Uiso 1 1 d . . .
H67 H 0.706(2) 0.2370(17) -0.0258(12) 0.038(5) Uiso 1 1 d . . .
H68 H 0.607(2) 0.2017(18) -0.1042(14) 0.047(6) Uiso 1 1 d . . .
H69 H 0.625(2) 0.1070(19) -0.0513(12) 0.043(6) Uiso 1 1 d . . .
H70 H 1.0746(16) 0.4750(13) 0.4370(10) 0.017(4) Uiso 1 1 d . . .
H71 H 0.7152(18) 0.7008(15) 0.1476(11) 0.027(5) Uiso 1 1 d . . .
H72 H 0.8944(19) 0.7624(16) 0.0742(12) 0.035(5) Uiso 1 1 d . . .
H73 H 1.0656(18) 0.6885(15) 0.0852(11) 0.029(5) Uiso 1 1 d . . .
H74 H 1.0684(16) 0.4622(14) 0.2042(10) 0.018(4) Uiso 1 1 d . . .
H75 H 1.1627(18) 0.5556(16) 0.0608(11) 0.029(5) Uiso 1 1 d . . .
H76 H 1.049(2) 0.4456(17) 0.0652(12) 0.036(5) Uiso 1 1 d . . .
H77 H 1.1905(19) 0.4529(16) 0.0990(11) 0.035(5) Uiso 1 1 d . . .
H78 H 1.257(2) 0.6743(18) 0.1960(12) 0.040(5) Uiso 1 1 d . . .
H79 H 1.2156(19) 0.6204(16) 0.2773(12) 0.035(5) Uiso 1 1 d . . .
H80 H 1.299(2) 0.5727(16) 0.2192(12) 0.038(5) Uiso 1 1 d . . .
H81 H 0.6737(16) 0.5064(13) 0.2990(10) 0.017(4) Uiso 1 1 d . . .
H82 H 0.550(2) 0.4168(18) 0.1761(13) 0.047(6) Uiso 1 1 d . . .
H83 H 0.459(2) 0.4487(16) 0.2346(11) 0.035(5) Uiso 1 1 d . . .
H84 H 0.5111(19) 0.5238(16) 0.1604(12) 0.036(5) Uiso 1 1 d . . .
H85 H 0.602(2) 0.6935(17) 0.2612(12) 0.038(5) Uiso 1 1 d . . .
H86 H 0.694(2) 0.6859(17) 0.3388(13) 0.041(5) Uiso 1 1 d . . .
H87 H 0.5419(18) 0.6144(15) 0.3300(11) 0.028(5) Uiso 1 1 d . . .
H88 H 1.036(2) 0.6744(18) 0.3328(13) 0.045(6) Uiso 1 1 d . . .
H89 H 0.923(2) 0.6397(16) 0.3863(12) 0.040(5) Uiso 1 1 d . . .
H90 H 1.0601(19) 0.6417(15) 0.4206(12) 0.032(5) Uiso 1 1 d . . .
H91 H 1.180(2) 0.3469(17) 0.4463(12) 0.038(5) Uiso 1 1 d . . .
H92 H 1.076(2) 0.245(2) 0.4661(15) 0.058(7) Uiso 1 1 d . . .
H93 H 1.138(2) 0.2418(19) 0.3889(14) 0.051(6) Uiso 1 1 d . . .
H94 H 0.8041(17) -0.0941(15) 0.3955(11) 0.026(4) Uiso 1 1 d . . .
H95 H 0.8804(17) -0.1541(15) 0.2795(10) 0.027(4) Uiso 1 1 d . . .
H96 H 0.9716(16) -0.0256(13) 0.1862(10) 0.019(4) Uiso 1 1 d . . .
H97 H 0.9985(15) 0.2573(13) 0.1884(9) 0.015(4) Uiso 1 1 d . . .
H98 H 1.206(2) 0.2511(17) 0.2375(13) 0.043(6) Uiso 1 1 d . . .
H99 H 1.189(2) 0.1488(19) 0.1739(13) 0.051(6) Uiso 1 1 d . . .
H100 H 1.206(2) 0.2690(18) 0.1434(13) 0.046(6) Uiso 1 1 d . . .
H101 H 0.854(2) 0.1214(18) 0.0901(13) 0.049(6) Uiso 1 1 d . . .
H102 H 0.991(2) 0.2016(17) 0.0539(13) 0.043(6) Uiso 1 1 d . . .
H103 H 0.982(2) 0.0798(17) 0.0780(12) 0.041(5) Uiso 1 1 d . . .
H104 H 0.8259(15) 0.1834(14) 0.4505(9) 0.015(4) Uiso 1 1 d . . .
H105 H 0.6029(19) 0.0736(15) 0.4078(11) 0.032(5) Uiso 1 1 d . . .
H106 H 0.6302(17) 0.0722(14) 0.5030(11) 0.026(4) Uiso 1 1 d . . .
H107 H 0.6298(18) -0.0268(16) 0.4456(11) 0.029(5) Uiso 1 1 d . . .
H108 H 0.8580(17) 0.1058(15) 0.5701(11) 0.026(4) Uiso 1 1 d . . .
H109 H 0.8438(19) -0.0072(17) 0.5280(11) 0.037(5) Uiso 1 1 d . . .
H110 H 0.975(2) 0.0953(16) 0.5203(11) 0.036(5) Uiso 1 1 d . . .
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
Ti1 N4 1.9443(11) . ?
Ti1 O47 1.9746(10) . ?
Ti1 N20 2.0011(11) . ?
Ti1 N16 2.0258(12) . ?
Ti1 S2 2.4004(4) . ?
Ti1 C3 2.7041(14) . ?
S2 C3 1.7664(14) . ?
C3 C11 1.3407(19) . ?
C3 N4 1.4033(17) . ?
N4 C5 1.4309(17) . ?
C5 C10 1.390(2) . ?
C5 C6 1.391(2) . ?
C6 C7 1.385(2) . ?
C6 H55 0.954(17) . ?
C7 C8 1.388(2) . ?
C7 H56 0.94(2) . ?
C8 C9 1.382(2) . ?
C8 H57 0.932(19) . ?
C9 C10 1.391(2) . ?
C9 H58 0.956(19) . ?
C10 H59 0.952(17) . ?
C11 C12 1.523(2) . ?
C11 H60 0.932(17) . ?
C12 C15 1.532(3) . ?
C12 C13 1.536(2) . ?
C12 C14 1.537(2) . ?
C13 H61 0.999(19) . ?
C13 H62 0.96(2) . ?
C13 H63 0.95(2) . ?
C14 H64 1.00(2) . ?
C14 H65 0.93(2) . ?
C14 H66 0.98(2) . ?
C15 H67 0.99(2) . ?
C15 H68 0.95(2) . ?
C15 H69 1.01(2) . ?
N16 C17 1.3474(17) . ?
N16 C21 1.4498(17) . ?
C17 C18 1.3970(19) . ?
C17 C33 1.5110(19) . ?
C18 C19 1.4050(19) . ?
C18 H70 0.949(17) . ?
C19 N20 1.3462(17) . ?
C19 C34 1.5056(19) . ?
N20 C35 1.4541(17) . ?
C21 C22 1.4030(19) . ?
C21 C26 1.4068(19) . ?
C22 C23 1.391(2) . ?
C22 C30 1.525(2) . ?
C23 C24 1.383(2) . ?
C23 H71 0.923(18) . ?
C24 C25 1.384(2) . ?
C24 H72 0.91(2) . ?
C25 C26 1.392(2) . ?
C25 H73 0.945(18) . ?
C26 C27 1.526(2) . ?
C27 C28 1.529(2) . ?
C27 C29 1.531(2) . ?
C27 H74 0.959(17) . ?
C28 H75 0.958(19) . ?
C28 H76 0.94(2) . ?
C28 H77 0.98(2) . ?
C29 H78 0.95(2) . ?
C29 H79 0.98(2) . ?
C29 H80 0.98(2) . ?
C30 C32 1.523(2) . ?
C30 C31 1.534(2) . ?
C30 H81 0.953(16) . ?
C31 H82 0.96(2) . ?
C31 H83 0.97(2) . ?
C31 H84 1.01(2) . ?
C32 H85 0.96(2) . ?
C32 H86 0.99(2) . ?
C32 H87 0.987(19) . ?
C33 H88 0.96(2) . ?
C33 H89 0.94(2) . ?
C33 H90 0.94(2) . ?
C34 H91 0.95(2) . ?
C34 H92 0.96(2) . ?
C34 H93 0.92(2) . ?
C35 C40 1.4037(19) . ?
C35 C36 1.4123(19) . ?
C36 C37 1.397(2) . ?
C36 C44 1.5257(19) . ?
C37 C38 1.385(2) . ?
C37 H94 0.960(18) . ?
C38 C39 1.385(2) . ?
C38 H95 0.963(18) . ?
C39 C40 1.397(2) . ?
C39 H96 0.924(17) . ?
C40 C41 1.520(2) . ?
C41 C43 1.529(2) . ?
C41 C42 1.529(2) . ?
C41 H97 0.963(16) . ?
C42 H101 1.01(2) . ?
C42 H102 1.00(2) . ?
C42 H103 0.99(2) . ?
C43 H98 0.98(2) . ?
C43 H99 0.98(2) . ?
C43 H100 0.99(2) . ?
C44 C45 1.532(2) . ?
C44 C46 1.536(2) . ?
C44 H104 0.981(16) . ?
C45 H105 0.979(19) . ?
C45 H106 0.990(18) . ?
C45 H107 0.946(19) . ?
C46 H108 0.970(18) . ?
C46 H109 0.96(2) . ?
C46 H110 1.01(2) . ?
O47 S48 1.4968(10) . ?
S48 O49 1.4234(11) . ?
S48 O50 1.4291(11) . ?
S48 C51 1.8276(15) . ?
C51 F53 1.3233(17) . ?
C51 F52 1.3239(19) . ?
C51 F54 1.3314(18) . ?
