#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061724.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_4061724
loop_
_publ_author_name
Carpentier
Lehmann
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0505817
_journal_year                    2005
_chemical_formula_sum            'C46 H47 Cl2 N O2 Ti'
_chemical_formula_weight         764.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.4990(10)
_cell_angle_beta                 103.2690(10)
_cell_angle_gamma                97.669(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6927(2)
_cell_length_b                   12.8447(3)
_cell_length_c                   13.5239(4)
_cell_measurement_temperature    120(1)
_cell_volume                     1950.37(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.302
_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               4061724
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 0.72954(3) 0.24412(3) 0.60162(3) 0.02034(11) Uani 1 1 d . . .
Cl1 Cl 0.61878(5) 0.22925(4) 0.44027(4) 0.02721(13) Uani 1 1 d . . .
Cl2 Cl 0.90817(5) 0.32403(4) 0.58462(4) 0.03078(14) Uani 1 1 d . . .
O1 O 0.69713(13) 0.34677(11) 0.68196(11) 0.0234(3) Uani 1 1 d . . .
O2 O 0.77445(13) 0.12176(11) 0.64019(11) 0.0226(3) Uani 1 1 d . . .
N1 N 0.57357(15) 0.16300(13) 0.66497(13) 0.0202(3) Uani 1 1 d . . .
C1 C 0.63389(18) 0.34236(16) 0.76094(16) 0.0217(4) Uani 1 1 d . . .
C2 C 0.59352(18) 0.22362(15) 0.76656(15) 0.0205(4) Uani 1 1 d . . .
H2A H 0.6537 0.1962 0.8157 0.025 Uiso 1 1 calc R . .
H2B H 0.5205 0.2147 0.7897 0.025 Uiso 1 1 calc R . .
C3 C 0.59389(17) 0.05180(15) 0.67697(16) 0.0208(4) Uani 1 1 d . . .
H3A H 0.5530 0.0075 0.6150 0.025 Uiso 1 1 calc R . .
H3B H 0.5619 0.0261 0.7325 0.025 Uiso 1 1 calc R . .
C4 C 0.72888(18) 0.04549(15) 0.69949(16) 0.0206(4) Uani 1 1 d . . .
C5 C 0.71886(18) 0.39458(16) 0.86024(16) 0.0232(4) Uani 1 1 d . . .
C6 C 0.7320(2) 0.35151(18) 0.95258(18) 0.0310(5) Uani 1 1 d . . .
H6 H 0.6910 0.2851 0.9558 0.037 Uiso 1 1 calc R . .
C7 C 0.8064(2) 0.4068(2) 1.04111(19) 0.0339(5) Uani 1 1 d . . .
H7 H 0.8155 0.3756 1.1022 0.041 Uiso 1 1 calc R . .
C8 C 0.8671(2) 0.50728(18) 1.04034(19) 0.0307(5) Uani 1 1 d . . .
C9 C 0.8540(2) 0.54968(19) 0.9470(2) 0.0331(5) Uani 1 1 d . . .
H9 H 0.8951 0.6161 0.9438 0.040 Uiso 1 1 calc R . .
C10 C 0.7810(2) 0.49500(18) 0.85867(19) 0.0308(5) Uani 1 1 d . . .
H10 H 0.7732 0.5256 0.7974 0.037 Uiso 1 1 calc R . .
C11 C 0.9428(2) 0.5691(2) 1.1371(2) 0.0380(6) Uani 1 1 d . . .
H11A H 0.9420 0.5274 1.1936 0.057 Uiso 1 1 calc R . .
H11B H 0.9116 0.6329 1.1490 0.057 Uiso 1 1 calc R . .
H11C H 1.0230 0.5863 1.1303 0.057 Uiso 1 1 calc R . .
C12 C 0.52964(18) 0.40475(15) 0.73575(16) 0.0217(4) Uani 1 1 d . . .
C13 C 0.4968(2) 0.44731(17) 0.64365(17) 0.0262(4) Uani 1 1 d . . .
H13 H 0.5417 0.4420 0.5955 0.031 Uiso 1 1 calc R . .
C14 C 0.3970(2) 0.49801(17) 0.62275(18) 0.0294(5) Uani 1 1 d . . .
H14 H 0.3765 0.5264 0.5606 0.035 Uiso 1 1 calc R . .
C15 C 0.3272(2) 0.50729(17) 0.69230(18) 0.0268(5) Uani 1 1 d . . .
C16 C 0.3641(2) 0.46798(17) 0.78676(18) 0.0269(5) Uani 1 1 d . . .
H16 H 0.3210 0.4758 0.8359 0.032 Uiso 1 1 calc R . .
C17 C 0.46331(19) 0.41774(17) 0.80858(17) 0.0243(4) Uani 1 1 d . . .
H17 H 0.4861 0.3924 0.8720 0.029 Uiso 1 1 calc R . .
C18 C 0.2160(2) 0.5577(2) 0.6673(2) 0.0347(5) Uani 1 1 d . . .
H18A H 0.1800 0.5571 0.7244 0.052 Uiso 1 1 calc R . .
H18B H 0.1611 0.5188 0.6087 0.052 Uiso 1 1 calc R . .
H18C H 0.2359 0.6292 0.6528 0.052 Uiso 1 1 calc R . .
C19 C 0.45341(18) 0.16801(17) 0.59661(16) 0.0229(4) Uani 1 1 d . . .
H19A H 0.4457 0.1242 0.5338 0.028 Uiso 1 1 calc R . .
H19B H 0.4519 0.2400 0.5792 0.028 Uiso 1 1 calc R . .
C20 C 0.34521(18) 0.13461(17) 0.63735(17) 0.0240(4) Uani 1 1 d . . .
C21 C 0.27856(19) 0.21053(18) 0.66139(18) 0.0277(5) Uani 1 1 d . . .
H21 H 0.3039 0.2813 0.6560 0.033 Uiso 1 1 calc R . .
C22 C 0.1752(2) 0.1823(2) 0.6932(2) 0.0346(5) Uani 1 1 d . . .
H22 H 0.1320 0.2339 0.7094 0.041 Uiso 1 1 calc R . .
C23 C 0.1362(2) 0.0775(2) 0.7008(2) 0.0389(6) Uani 1 1 d . . .
H23 H 0.0678 0.0585 0.7235 0.047 Uiso 1 1 calc R . .
C24 C 0.1995(2) 0.0009(2) 0.6743(2) 0.0395(6) Uani 1 1 d . . .
H24 H 0.1722 -0.0699 0.6776 0.047 Uiso 1 1 calc R . .
C25 C 0.3033(2) 0.02899(18) 0.6430(2) 0.0320(5) Uani 1 1 d . . .
H25 H 0.3452 -0.0231 0.6256 0.038 Uiso 1 1 calc R . .
C26 C 0.75222(18) -0.06346(16) 0.66348(16) 0.0220(4) Uani 1 1 d . . .
C27 C 0.6901(2) -0.15561(17) 0.68602(18) 0.0276(5) Uani 1 1 d . . .
H27 H 0.6279 -0.1518 0.7177 0.033 Uiso 1 1 calc R . .
C28 C 0.7205(2) -0.25367(18) 0.66153(18) 0.0302(5) Uani 1 1 d . . .
H28 H 0.6777 -0.3145 0.6767 0.036 Uiso 1 1 calc R . .
C29 C 0.8134(2) -0.26221(18) 0.61490(18) 0.0306(5) Uani 1 1 d . . .
C30 C 0.8726(2) -0.17035(19) 0.59039(18) 0.0301(5) Uani 1 1 d . . .
H30 H 0.9340 -0.1745 0.5578 0.036 Uiso 1 1 calc R . .
C31 C 0.84266(19) -0.07229(18) 0.61329(17) 0.0256(4) Uani 1 1 d . . .
H31 H 0.8832 -0.0120 0.5950 0.031 Uiso 1 1 calc R . .
C32 C 0.8507(3) -0.3679(2) 0.5926(2) 0.0451(7) Uani 1 1 d . . .
H32A H 0.8003 -0.4226 0.6144 0.068 Uiso 1 1 calc R . .
H32B H 0.9317 -0.3673 0.6287 0.068 Uiso 1 1 calc R . .
H32C H 0.8436 -0.3808 0.5206 0.068 Uiso 1 1 calc R . .
C33 C 0.79619(18) 0.07142(15) 0.81153(16) 0.0205(4) Uani 1 1 d . . .
C34 C 0.75755(19) 0.01990(17) 0.88907(16) 0.0245(4) Uani 1 1 d . . .
H34 H 0.6882 -0.0289 0.8728 0.029 Uiso 1 1 calc R . .
C35 C 0.8218(2) 0.04102(17) 0.98990(17) 0.0271(5) Uani 1 1 d . . .
H35 H 0.7942 0.0065 1.0403 0.033 Uiso 1 1 calc R . .
C36 C 0.9268(2) 0.11285(18) 1.01727(17) 0.0271(5) Uani 1 1 d . . .
C37 C 0.96535(19) 0.16220(17) 0.93981(18) 0.0278(5) Uani 1 1 d . . .
H37 H 1.0357 0.2097 0.9560 0.033 Uiso 1 1 calc R . .
C38 C 0.90138(19) 0.14237(17) 0.83850(17) 0.0252(4) Uani 1 1 d . . .
H38 H 0.9293 0.1770 0.7883 0.030 Uiso 1 1 calc R . .
C39 C 0.9956(2) 0.1363(2) 1.12725(19) 0.0378(6) Uani 1 1 d . . .
H39A H 1.0650 0.1872 1.1314 0.057 Uiso 1 1 calc R . .
H39B H 1.0193 0.0725 1.1532 0.057 Uiso 1 1 calc R . .
H39C H 0.9464 0.1640 1.1670 0.057 Uiso 1 1 calc R . .
C40 C 0.6512(3) 0.1550(3) 1.1561(2) 0.0528(7) Uani 1 1 d . . .
H40A H 0.6747 0.1004 1.1169 0.079 Uiso 1 1 calc R . .
H40B H 0.6366 0.1289 1.2179 0.079 Uiso 1 1 calc R . .
H40C H 0.7134 0.2146 1.1728 0.079 Uiso 1 1 calc R . .
C41 C 0.5404(2) 0.1876(2) 1.0953(2) 0.0376(6) Uani 1 1 d . . .
C42 C 0.4869(2) 0.2656(2) 1.1347(2) 0.0405(6) Uani 1 1 d . . .
H42 H 0.5194 0.2972 1.2007 0.049 Uiso 1 1 calc R . .
C43 C 0.3867(3) 0.2962(3) 1.0770(3) 0.0540(8) Uani 1 1 d . . .
H43 H 0.3530 0.3496 1.1038 0.065 Uiso 1 1 calc R . .
C44 C 0.3349(3) 0.2493(3) 0.9802(3) 0.0524(8) Uani 1 1 d . . .
H44 H 0.2663 0.2699 0.9420 0.063 Uiso 1 1 calc R . .
C45 C 0.3862(2) 0.1712(2) 0.9404(2) 0.0419(6) Uani 1 1 d . . .
H45 H 0.3515 0.1391 0.8749 0.050 Uiso 1 1 calc R . .
C46 C 0.4876(2) 0.1400(2) 0.9957(2) 0.0378(6) Uani 1 1 d . . .
H46 H 0.5214 0.0875 0.9676 0.045 Uiso 1 1 calc R . .
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 O1 1.7917(15) . ?
Ti1 O2 1.7924(14) . ?
Ti1 Cl1 2.2496(6) . ?
Ti1 Cl2 2.2684(6) . ?
Ti1 N1 2.3377(17) . ?
O1 C1 1.432(2) . ?
O2 C4 1.428(2) . ?
N1 C2 1.491(3) . ?
N1 C3 1.491(3) . ?
N1 C19 1.506(3) . ?
C1 C5 1.530(3) . ?
C1 C12 1.532(3) . ?
C1 C2 1.547(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.552(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C33 1.532(3) . ?
C4 C26 1.533(3) . ?
C5 C6 1.381(3) . ?
C5 C10 1.397(3) . ?
C6 C7 1.395(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.389(4) . ?
C8 C11 1.510(3) . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.385(3) . ?
C12 C17 1.402(3) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(3) . ?
C15 C18 1.508(3) . ?
C16 C17 1.384(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.514(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.393(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.392(3) . ?
C26 C31 1.394(3) . ?
C27 C28 1.395(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(3) . ?
C29 C32 1.514(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C38 1.390(3) . ?
C33 C34 1.402(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.394(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.387(3) . ?
C36 C39 1.511(3) . ?
C37 C38 1.392(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.493(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.391(4) . ?
C41 C46 1.409(4) . ?
C42 C43 1.370(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.373(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
