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#$Date: 2018-08-17 02:35:39 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209844 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/09/4060939.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_4060939
loop_
_publ_author_name
'Downing, Stephen P.'
'Danopoulos, Andreas A.'
_publ_section_title
;
 Indenyl- and Fluorenyl-Functionalized N-Heterocyclic Carbene Complexes of
 Titanium and Vanadium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1337
_journal_page_last               1340
_journal_paper_doi               10.1021/om051017z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C32 H37 Cl N3 Ti'
_chemical_formula_sum            'C32 H37 Cl N3 Ti'
_chemical_formula_weight         547.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                73.535(9)
_cell_angle_beta                 86.508(7)
_cell_angle_gamma                71.966(7)
_cell_formula_units_Z            2
_cell_length_a                   8.3495(6)
_cell_length_b                   10.7139(13)
_cell_length_c                   16.8282(19)
_cell_measurement_temperature    120(2)
_cell_volume                     1372.1(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.324
_cod_duplicate_entry             4074937
_cod_database_code               4060939
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
C1 C 0.2111(3) 0.1132(3) 0.62342(16) 0.0389(6) Uani 1 1 d . . .
H1A H 0.2244 0.0208 0.6199 0.058 Uiso 1 1 calc R . .
H1B H 0.3218 0.1275 0.6211 0.058 Uiso 1 1 calc R . .
H1C H 0.1392 0.1804 0.5769 0.058 Uiso 1 1 calc R . .
C2 C -0.0337(4) 0.1329(4) 0.7037(2) 0.0589(9) Uani 1 1 d . . .
H2A H -0.1004 0.2045 0.6571 0.088 Uiso 1 1 calc R . .
H2B H -0.0747 0.1531 0.7558 0.088 Uiso 1 1 calc R . .
H2C H -0.0446 0.0444 0.7037 0.088 Uiso 1 1 calc R . .
C3 C 0.4775(3) 0.0357(2) 0.82102(12) 0.0177(4) Uani 1 1 d . . .
C4 C 0.7163(3) -0.1470(2) 0.84944(13) 0.0217(4) Uani 1 1 d . . .
H4 H 0.7975 -0.2310 0.8480 0.026 Uiso 1 1 calc R . .
C5 C 0.7256(3) -0.0665(2) 0.89601(13) 0.0222(4) Uani 1 1 d . . .
H5 H 0.8148 -0.0816 0.9334 0.027 Uiso 1 1 calc R . .
C6 C 0.5410(3) 0.1512(2) 0.92044(14) 0.0259(5) Uani 1 1 d . . .
H6A H 0.6336 0.1319 0.9605 0.031 Uiso 1 1 calc R . .
H6B H 0.4365 0.1523 0.9518 0.031 Uiso 1 1 calc R . .
C7 C 0.5181(3) 0.2906(2) 0.85871(15) 0.0285(5) Uani 1 1 d . . .
H7A H 0.5100 0.3583 0.8896 0.034 Uiso 1 1 calc R . .
H7B H 0.6191 0.2863 0.8243 0.034 Uiso 1 1 calc R . .
C8 C 0.3652(3) 0.3389(2) 0.80289(14) 0.0238(4) Uani 1 1 d . . .
C9 C 0.1948(3) 0.3915(2) 0.82489(14) 0.0260(5) Uani 1 1 d . . .
C10 C 0.0863(3) 0.4315(2) 0.75301(14) 0.0262(5) Uani 1 1 d . . .
C11 C 0.1925(3) 0.4157(2) 0.68361(14) 0.0253(5) Uani 1 1 d . . .
C12 C 0.3634(3) 0.3600(2) 0.71476(14) 0.0234(4) Uani 1 1 d . . .
C13 C 0.4949(3) 0.3338(2) 0.65849(15) 0.0296(5) Uani 1 1 d . . .
H13 H 0.6086 0.2916 0.6781 0.036 Uiso 1 1 calc R . .
C14 C 0.4555(4) 0.3699(2) 0.57561(16) 0.0351(6) Uani 1 1 d . . .
H14 H 0.5436 0.3550 0.5377 0.042 Uiso 1 1 calc R . .
C15 C 0.2878(4) 0.4286(3) 0.54533(15) 0.0373(6) Uani 1 1 d . . .
H15 H 0.2652 0.4538 0.4873 0.045 Uiso 1 1 calc R . .
C16 C 0.1566(3) 0.4502(2) 0.59753(15) 0.0326(5) Uani 1 1 d . . .
H16 H 0.0436 0.4876 0.5765 0.039 Uiso 1 1 calc R . .
C17 C -0.0906(3) 0.4770(2) 0.75981(17) 0.0334(5) Uani 1 1 d . . .
H17 H -0.1628 0.5009 0.7128 0.040 Uiso 1 1 calc R . .
C18 C -0.1561(3) 0.4861(2) 0.83529(19) 0.0398(6) Uani 1 1 d . . .
H18 H -0.2748 0.5174 0.8403 0.048 Uiso 1 1 calc R . .
C19 C -0.0503(4) 0.4500(2) 0.90566(17) 0.0397(7) Uani 1 1 d . . .
H19 H -0.0994 0.4587 0.9570 0.048 Uiso 1 1 calc R . .
C20 C 0.1206(3) 0.4028(2) 0.90191(15) 0.0324(5) Uani 1 1 d . . .
H20 H 0.1895 0.3776 0.9503 0.039 Uiso 1 1 calc R . .
C21 C 0.5170(3) -0.1497(2) 0.74875(12) 0.0188(4) Uani 1 1 d . . .
C22 C 0.3985(3) -0.2199(2) 0.77591(13) 0.0203(4) Uani 1 1 d . . .
C23 C 0.3172(3) -0.2240(2) 0.85964(13) 0.0216(4) Uani 1 1 d . . .
H23 H 0.3153 -0.1389 0.8736 0.026 Uiso 1 1 calc R . .
C24 C 0.1366(3) -0.2276(3) 0.85976(17) 0.0336(5) Uani 1 1 d . . .
H24A H 0.0706 -0.1505 0.8155 0.050 Uiso 1 1 calc R . .
H24B H 0.0875 -0.2209 0.9134 0.050 Uiso 1 1 calc R . .
H24C H 0.1353 -0.3135 0.8505 0.050 Uiso 1 1 calc R . .
C25 C 0.4219(3) -0.3454(2) 0.92713(14) 0.0295(5) Uani 1 1 d . . .
H25A H 0.4279 -0.4306 0.9144 0.044 Uiso 1 1 calc R . .
H25B H 0.3691 -0.3449 0.9807 0.044 Uiso 1 1 calc R . .
H25C H 0.5358 -0.3388 0.9296 0.044 Uiso 1 1 calc R . .
C26 C 0.3648(3) -0.2925(2) 0.72537(14) 0.0259(5) Uani 1 1 d . . .
H26 H 0.2851 -0.3412 0.7421 0.031 Uiso 1 1 calc R . .
C27 C 0.4453(3) -0.2949(2) 0.65140(14) 0.0288(5) Uani 1 1 d . . .
H27 H 0.4207 -0.3449 0.6178 0.035 Uiso 1 1 calc R . .
C28 C 0.5617(3) -0.2247(2) 0.62618(14) 0.0268(5) Uani 1 1 d . . .
H28 H 0.6158 -0.2266 0.5750 0.032 Uiso 1 1 calc R . .
C29 C 0.6014(3) -0.1509(2) 0.67437(13) 0.0216(4) Uani 1 1 d . . .
C30 C 0.7343(3) -0.0790(2) 0.64574(14) 0.0254(5) Uani 1 1 d . . .
H30 H 0.7411 -0.0288 0.6866 0.030 Uiso 1 1 calc R . .
C31 C 0.6894(3) 0.0248(3) 0.56096(15) 0.0355(6) Uani 1 1 d . . .
H31A H 0.6850 -0.0223 0.5194 0.053 Uiso 1 1 calc R . .
H31B H 0.7750 0.0721 0.5462 0.053 Uiso 1 1 calc R . .
H31C H 0.5792 0.0916 0.5628 0.053 Uiso 1 1 calc R . .
C32 C 0.9078(3) -0.1830(3) 0.64445(17) 0.0368(6) Uani 1 1 d . . .
H32A H 0.9356 -0.2491 0.6993 0.055 Uiso 1 1 calc R . .
H32B H 0.9930 -0.1353 0.6301 0.055 Uiso 1 1 calc R . .
H32C H 0.9057 -0.2312 0.6031 0.055 Uiso 1 1 calc R . .
Cl1 Cl 0.10115(7) 0.09411(5) 0.90449(3) 0.02632(13) Uani 1 1 d . . .
N1 N 0.1393(2) 0.12803(18) 0.69539(12) 0.0271(4) Uani 1 1 d . . .
N2 N 0.5656(2) -0.08447(16) 0.80365(10) 0.0170(3) Uani 1 1 d . . .
N3 N 0.5800(2) 0.04256(17) 0.87877(11) 0.0205(4) Uani 1 1 d . . .
Ti1 Ti 0.22640(5) 0.18728(4) 0.78094(2) 0.01903(11) Uani 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
C1 N1 1.347(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.428(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 N3 1.365(3) . ?
C3 N2 1.372(3) . ?
C3 Ti1 2.221(2) . ?
C4 C5 1.340(3) . ?
C4 N2 1.389(3) . ?
C4 H4 0.9500 . ?
C5 N3 1.378(3) . ?
C5 H5 0.9500 . ?
C6 N3 1.467(3) . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.497(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.427(3) . ?
C8 C12 1.436(3) . ?
C8 Ti1 2.382(2) . ?
C9 C20 1.422(3) . ?
C9 C10 1.438(3) . ?
C9 Ti1 2.437(2) . ?
C10 C17 1.413(3) . ?
C10 C11 1.439(3) . ?
C10 Ti1 2.431(2) . ?
C11 C16 1.416(3) . ?
C11 C12 1.433(3) . ?
C11 Ti1 2.471(2) . ?
C12 C13 1.419(3) . ?
C12 Ti1 2.442(2) . ?
C13 C14 1.369(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.369(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C29 1.400(3) . ?
C21 C22 1.402(3) . ?
C21 N2 1.447(2) . ?
C22 C26 1.395(3) . ?
C22 C23 1.521(3) . ?
C23 C24 1.520(3) . ?
C23 C25 1.525(3) . ?
C23 H23 1.0000 . ?
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 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.520(3) . ?
C30 C31 1.524(3) . ?
C30 C32 1.533(3) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 Ti1 2.3703(7) . ?
N1 Ti1 1.984(2) . ?
