#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060472.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_4060472
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         'C34 H51 I N2 Ti'
_chemical_formula_sum            'C34 H51 I N2 Ti'
_chemical_formula_weight         662.57
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.356(2)
_cell_angle_beta                 92.035(3)
_cell_angle_gamma                99.780(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0907(10)
_cell_length_b                   11.0000(12)
_cell_length_c                   17.1493(18)
_cell_measurement_temperature    125(2)
_cell_volume                     1646.2(3)
_diffrn_ambient_temperature      125(2)
_exptl_crystal_density_diffrn    1.337
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060472
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 0.38537(4) 0.16834(3) 0.19980(2) 0.01590(8) Uani 1 1 d . . .
I2 I 0.195712(16) -0.029277(13) 0.108509(8) 0.02751(5) Uani 1 1 d . . .
N3 N 0.44545(18) 0.31865(16) 0.15077(10) 0.0184(3) Uani 1 1 d . . .
C4 C 0.5216(2) 0.2702(2) 0.08947(13) 0.0226(4) Uani 1 1 d . . .
C5 C 0.5836(2) 0.1613(2) 0.08974(13) 0.0244(4) Uani 1 1 d . . .
C6 C 0.6299(2) 0.10908(19) 0.15376(14) 0.0237(4) Uani 1 1 d . . .
C7 C 0.6186(2) 0.16000(19) 0.23479(13) 0.0218(4) Uani 1 1 d . . .
C8 C 0.6983(2) 0.1343(2) 0.30847(14) 0.0257(4) Uani 1 1 d . . .
C9 C 0.6684(3) -0.0056(2) 0.31283(18) 0.0331(5) Uani 1 1 d . . .
C10 C 0.6427(3) 0.2103(2) 0.38328(15) 0.0317(5) Uani 1 1 d . . .
H10 H 0.600(3) 0.246(2) 0.2459(14) 0.022(6) Uiso 1 1 d . . .
C11 C 0.8669(3) 0.1812(3) 0.30791(18) 0.0348(6) Uani 1 1 d . . .
C12 C 0.4088(2) 0.44230(19) 0.15893(12) 0.0189(4) Uani 1 1 d . . .
C13 C 0.5202(2) 0.5482(2) 0.19036(13) 0.0237(4) Uani 1 1 d . . .
C14 C 0.4794(3) 0.6672(2) 0.20396(16) 0.0332(5) Uani 1 1 d . . .
C15 C 0.3356(3) 0.6811(2) 0.18552(15) 0.0315(5) Uani 1 1 d . . .
C16 C 0.2287(3) 0.5761(2) 0.15219(16) 0.0321(5) Uani 1 1 d . . .
C17 C 0.2620(3) 0.4552(2) 0.13858(15) 0.0288(5) Uani 1 1 d . . .
C18 C 0.1509(7) 0.3447(6) 0.0868(4) 0.0275(14) Uiso 0.50 1 d P . .
H52 H 0.2046 0.2734 0.0666 0.033 Uiso 0.50 1 calc PR . .
C19 C 0.0324(6) 0.3027(5) 0.1436(4) 0.0364(12) Uani 0.50 1 d P . .
H53 H -0.0376 0.2274 0.1146 0.055 Uiso 0.50 1 calc PR . .
H54 H -0.0227 0.3714 0.1624 0.055 Uiso 0.50 1 calc PR . .
H55 H 0.0828 0.2829 0.1895 0.055 Uiso 0.50 1 calc PR . .
C20 C 0.0697(7) 0.3754(6) 0.0160(4) 0.0532(16) Uani 0.50 1 d P . .
H56 H 0.1431 0.4148 -0.0158 0.080 Uiso 0.50 1 calc PR . .
H57 H 0.0022 0.4338 0.0358 0.080 Uiso 0.50 1 calc PR . .
H58 H 0.0116 0.2972 -0.0174 0.080 Uiso 0.50 1 calc PR . .
C21 C 0.6797(3) 0.5362(2) 0.21208(17) 0.0374(6) Uani 1 1 d . . .
H59 H 0.6969 0.4527 0.1807 0.045 Uiso 1 1 calc R . .
C22 C 0.6983(4) 0.5352(4) 0.3011(2) 0.0837(15) Uani 1 1 d . . .
H60 H 0.7972 0.5169 0.3135 0.126 Uiso 1 1 calc R . .
H61 H 0.6206 0.4700 0.3134 0.126 Uiso 1 1 calc R . .
H62 H 0.6890 0.6182 0.3334 0.126 Uiso 1 1 calc R . .
C23 C 0.7940(4) 0.6379(4) 0.1905(4) 0.118(2) Uani 1 1 d . . .
H65 H 0.7830 0.6324 0.1327 0.177 Uiso 1 1 calc R . .
H64 H 0.8949 0.6261 0.2054 0.177 Uiso 1 1 calc R . .
H63 H 0.7783 0.7212 0.2194 0.177 Uiso 1 1 calc R . .
C24 C 0.5371(4) 0.3274(3) 0.01733(15) 0.0354(6) Uani 1 1 d . . .
C25 C 0.6867(3) -0.0138(2) 0.12615(17) 0.0323(5) Uani 1 1 d . . .
N26 N 0.30759(18) 0.21212(15) 0.28897(10) 0.0174(3) Uani 1 1 d . . .
H26 H 0.349(6) 0.599(5) 0.474(3) 0.13(2) Uiso 1 1 d . . .
C27 C 0.2482(2) 0.22955(19) 0.36333(11) 0.0179(4) Uani 1 1 d . . .
C28 C 0.2242(2) 0.3509(2) 0.40273(12) 0.0219(4) Uani 1 1 d . . .
C29 C 0.1615(3) 0.3643(2) 0.47631(13) 0.0264(4) Uani 1 1 d . . .
C30 C 0.1229(3) 0.2619(2) 0.51112(13) 0.0281(5) Uani 1 1 d . . .
H30 H 0.054(5) 0.472(4) 0.323(3) 0.082(13) Uiso 1 1 d . . .
C31 C 0.1494(2) 0.1440(2) 0.47349(13) 0.0250(4) Uani 1 1 d . . .
C32 C 0.2116(2) 0.12517(19) 0.39979(12) 0.0199(4) Uani 1 1 d . . .
C33 C 0.2333(2) -0.00711(19) 0.35874(13) 0.0227(4) Uani 1 1 d . . .
C34 C 0.0843(3) -0.0876(2) 0.31927(15) 0.0279(5) Uani 1 1 d . . .
C35 C 0.3039(3) -0.0738(3) 0.41576(17) 0.0357(5) Uani 1 1 d . . .
C36 C 0.2674(3) 0.4663(2) 0.36730(13) 0.0257(5) Uani 1 1 d . . .
C37 C 0.3935(4) 0.5622(3) 0.4200(2) 0.0507(8) Uani 1 1 d . . .
C38 C 0.1372(4) 0.5308(3) 0.3566(3) 0.0497(8) Uani 1 1 d . . .
H39 H 0.607(3) 0.122(2) 0.0390(16) 0.027(7) Uiso 1 1 d . . .
H40 H 0.565(3) -0.044(3) 0.3074(16) 0.034(7) Uiso 1 1 d . . .
H41 H 0.707(4) -0.011(3) 0.367(2) 0.054(9) Uiso 1 1 d . . .
H42 H 0.719(3) -0.055(3) 0.2738(18) 0.043(8) Uiso 1 1 d . . .
H43 H 0.656(3) 0.300(3) 0.3826(16) 0.034(7) Uiso 1 1 d . . .
H44 H 0.538(3) 0.180(3) 0.3870(16) 0.033(7) Uiso 1 1 d . . .
H45 H 0.697(3) 0.202(3) 0.4255(19) 0.041(8) Uiso 1 1 d . . .
H46 H 0.912(3) 0.170(3) 0.3538(17) 0.029(7) Uiso 1 1 d . . .
H47 H 0.906(3) 0.132(3) 0.2599(19) 0.046(8) Uiso 1 1 d . . .
H48 H 0.887(3) 0.270(3) 0.3097(17) 0.035(7) Uiso 1 1 d . . .
H49 H 0.551(3) 0.733(3) 0.2275(17) 0.038(8) Uiso 1 1 d . . .
H50 H 0.316(4) 0.759(3) 0.1946(19) 0.047(9) Uiso 1 1 d . . .
H51 H 0.141(3) 0.586(3) 0.1377(18) 0.040(8) Uiso 1 1 d . . .
H66 H 0.599(5) 0.410(4) 0.032(2) 0.078(12) Uiso 1 1 d . . .
H67 H 0.445(5) 0.354(4) -0.005(3) 0.099(15) Uiso 1 1 d . . .
H68 H 0.567(4) 0.272(3) -0.025(2) 0.055(9) Uiso 1 1 d . . .
H69 H 0.690(3) -0.034(3) 0.0735(18) 0.032(7) Uiso 1 1 d . . .
H70 H 0.786(4) -0.012(3) 0.1491(17) 0.039(8) Uiso 1 1 d . . .
H71 H 0.629(4) -0.078(3) 0.140(2) 0.055(10) Uiso 1 1 d . . .
H72 H 0.140(3) 0.447(3) 0.5013(16) 0.032(7) Uiso 1 1 d . . .
H73 H 0.076(3) 0.274(3) 0.5569(18) 0.037(7) Uiso 1 1 d . . .
H74 H 0.122(3) 0.073(3) 0.4981(16) 0.033(7) Uiso 1 1 d . . .
H75 H 0.301(3) 0.004(2) 0.3182(15) 0.021(6) Uiso 1 1 d . . .
H76 H 0.046(3) -0.047(2) 0.2798(16) 0.028(7) Uiso 1 1 d . . .
H77 H 0.019(3) -0.096(3) 0.3601(18) 0.040(8) Uiso 1 1 d . . .
H78 H 0.098(3) -0.170(3) 0.2945(15) 0.025(6) Uiso 1 1 d . . .
H79 H 0.391(3) -0.021(3) 0.4434(16) 0.031(7) Uiso 1 1 d . . .
H80 H 0.238(3) -0.092(3) 0.4541(17) 0.035(7) Uiso 1 1 d . . .
H81 H 0.326(3) -0.150(3) 0.3856(17) 0.036(7) Uiso 1 1 d . . .
H82 H 0.304(3) 0.440(2) 0.3183(16) 0.026(6) Uiso 1 1 d . . .
H83 H 0.471(5) 0.531(4) 0.430(2) 0.067(12) Uiso 1 1 d . . .
H85 H 0.429(4) 0.625(3) 0.391(2) 0.055(9) Uiso 1 1 d . . .
H86 H 0.102(4) 0.557(3) 0.402(2) 0.045(9) Uiso 1 1 d . . .
H87 H 0.165(4) 0.604(3) 0.327(2) 0.057(10) Uiso 1 1 d . . .
C18A C 0.1340(6) 0.3367(5) 0.1188(5) 0.0328(11) Uani 0.50 1 d P . .
H52A H 0.1606 0.2751 0.1497 0.039 Uiso 0.50 1 calc PR . .
C19A C -0.0199(7) 0.3602(7) 0.1396(5) 0.059(2) Uani 0.50 1 d P . .
H53A H -0.0542 0.4128 0.1057 0.089 Uiso 0.50 1 calc PR . .
H54A H -0.0161 0.4040 0.1960 0.089 Uiso 0.50 1 calc PR . .
H55A H -0.0895 0.2792 0.1306 0.089 Uiso 0.50 1 calc PR . .
C20A C 0.1350(8) 0.2773(7) 0.0322(5) 0.0646(19) Uani 0.50 1 d P . .
H56A H 0.2293 0.2465 0.0224 0.097 Uiso 0.50 1 calc PR . .
H57A H 0.1255 0.3400 0.0003 0.097 Uiso 0.50 1 calc PR . .
H58A H 0.0509 0.2061 0.0168 0.097 Uiso 0.50 1 calc PR . .
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 N26 1.7170(17) . ?
Ti1 N3 2.0149(17) . ?
Ti1 C7 2.205(2) . ?
Ti1 C6 2.527(2) . ?
Ti1 C4 2.640(2) . ?
Ti1 C5 2.653(2) . ?
Ti1 I2 2.6883(4) . ?
Ti1 H10 2.05(2) . ?
N3 C4 1.343(3) . ?
N3 C12 1.434(3) . ?
C4 C5 1.409(3) . ?
C4 C24 1.504(3) . ?
C5 C6 1.425(3) . ?
C5 H39 0.93(3) . ?
C6 C7 1.397(3) . ?
C6 C25 1.516(3) . ?
C7 C8 1.536(3) . ?
C7 H10 0.97(3) . ?
C8 C10 1.527(3) . ?
C8 C11 1.534(3) . ?
C8 C9 1.534(3) . ?
C9 H40 0.96(3) . ?
C9 H41 1.00(3) . ?
C9 H42 0.96(3) . ?
C10 H43 0.97(3) . ?
C10 H44 0.96(3) . ?
C10 H45 0.89(3) . ?
C11 H46 0.91(3) . ?
C11 H47 1.00(3) . ?
C11 H48 0.95(3) . ?
C12 C13 1.402(3) . ?
C12 C17 1.405(3) . ?
C13 C14 1.396(3) . ?
C13 C21 1.519(3) . ?
C14 C15 1.375(4) . ?
C14 H49 0.90(3) . ?
C15 C16 1.379(4) . ?
C15 H50 0.88(3) . ?
C16 C17 1.388(3) . ?
C16 H51 0.86(3) . ?
C17 C18 1.530(7) . ?
C17 C18A 1.561(6) . ?
C18 C20 1.526(8) . ?
C18 C19 1.556(8) . ?
C18 H52 1.0000 . ?
C19 H53 0.9800 . ?
C19 H54 0.9800 . ?
C19 H55 0.9800 . ?
C20 H56 0.9800 . ?
C20 H57 0.9800 . ?
C20 H58 0.9800 . ?
C21 C23 1.509(5) . ?
C21 C22 1.533(5) . ?
C21 H59 1.0000 . ?
C22 H60 0.9800 . ?
C22 H61 0.9800 . ?
C22 H62 0.9800 . ?
C23 H65 0.9800 . ?
C23 H64 0.9800 . ?
C23 H63 0.9800 . ?
C24 H66 0.96(4) . ?
C24 H67 1.02(5) . ?
C24 H68 0.92(4) . ?
C25 H69 0.89(3) . ?
C25 H70 0.96(3) . ?
C25 H71 0.89(4) . ?
N26 C27 1.390(2) . ?
C27 C28 1.418(3) . ?
C27 C32 1.419(3) . ?
C28 C29 1.392(3) . ?
C28 C36 1.520(3) . ?
C29 C30 1.384(3) . ?
C29 H72 0.97(3) . ?
C30 C31 1.384(3) . ?
C30 H73 0.90(3) . ?
C31 C32 1.392(3) . ?
C31 H74 0.97(3) . ?
C32 C33 1.523(3) . ?
C33 C35 1.526(3) . ?
C33 C34 1.532(3) . ?
C33 H75 0.96(2) . ?
C34 H76 0.97(3) . ?
C34 H77 0.95(3) . ?
C34 H78 0.95(3) . ?
C35 H79 0.95(3) . ?
C35 H80 0.93(3) . ?
C35 H81 0.94(3) . ?
C36 C38 1.504(4) . ?
C36 C37 1.533(4) . ?
C36 H82 0.92(3) . ?
C37 H26 1.05(6) . ?
C37 H83 0.86(4) . ?
C37 H85 0.95(4) . ?
C38 H30 0.98(4) . ?
C38 H86 0.86(3) . ?
C38 H87 1.03(4) . ?
C18A C20A 1.490(10) . ?
C18A C19A 1.507(8) . ?
C18A H52A 1.0000 . ?
C19A H53A 0.9800 . ?
C19A H54A 0.9800 . ?
C19A H55A 0.9800 . ?
C20A H56A 0.9800 . ?
C20A H57A 0.9800 . ?
C20A H58A 0.9800 . ?
