#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061537.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_4061537
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050312g
_journal_year                    2005
_chemical_formula_sum            'C34 H50 B10 N2 Ti'
_chemical_formula_weight         642.76
_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                97.467(3)
_cell_angle_beta                 91.462(3)
_cell_angle_gamma                115.175(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5608(11)
_cell_length_b                   10.5110(12)
_cell_length_c                   20.781(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1866.4(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.144
_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               4061537
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 -0.20174(18) 0.58886(15) 0.69328(7) 0.0296(5) Uani 1 1 d . . .
N1 N -0.2252(8) 0.5940(7) 0.7749(3) 0.0337(18) Uani 1 1 d . . .
N2 N 0.0383(9) 0.7437(7) 0.7012(4) 0.042(2) Uani 1 1 d . . .
C1 C -0.2736(10) 0.2959(8) 0.5863(4) 0.032(2) Uani 1 1 d . . .
C2 C -0.1704(10) 0.3948(9) 0.6573(4) 0.034(2) Uani 1 1 d . . .
C11 C -0.3878(10) 0.3473(9) 0.5548(4) 0.038(2) Uani 1 1 d . . .
C12 C -0.5587(11) 0.2362(10) 0.5529(5) 0.062(3) Uani 1 1 d . . .
H12A H -0.6256 0.2706 0.5336 0.093 Uiso 1 1 calc R . .
H12B H -0.5845 0.2210 0.5965 0.093 Uiso 1 1 calc R . .
H12C H -0.5719 0.1482 0.5275 0.093 Uiso 1 1 calc R . .
C13 C -0.3553(13) 0.3695(12) 0.4842(4) 0.061(3) Uani 1 1 d . . .
H13A H -0.4270 0.4002 0.4660 0.092 Uiso 1 1 calc R . .
H13B H -0.3675 0.2816 0.4589 0.092 Uiso 1 1 calc R . .
H13C H -0.2512 0.4407 0.4834 0.092 Uiso 1 1 calc R . .
C14 C -0.3699(10) 0.4852(9) 0.5945(4) 0.033(2) Uani 1 1 d . . .
C15 C -0.4573(10) 0.5009(10) 0.6470(4) 0.042(2) Uani 1 1 d . . .
H15A H -0.5478 0.4241 0.6608 0.050 Uiso 1 1 calc R . .
C16 C -0.4050(14) 0.6486(12) 0.6695(5) 0.060(3) Uani 1 1 d . . .
H16A H -0.4533 0.6908 0.7013 0.072 Uiso 1 1 calc R . .
C17 C -0.2862(14) 0.7226(11) 0.6333(5) 0.057(3) Uani 1 1 d . . .
H17A H -0.2351 0.8263 0.6359 0.069 Uiso 1 1 calc R . .
C18 C -0.2649(12) 0.6245(10) 0.5862(5) 0.050(3) Uani 1 1 d . . .
H18A H -0.1943 0.6488 0.5517 0.060 Uiso 1 1 calc R . .
C19 C -0.2546(9) 0.6196(9) 0.8396(4) 0.034(2) Uani 1 1 d . . .
C20 C -0.3290(10) 0.5051(10) 0.8738(4) 0.040(2) Uani 1 1 d . . .
C21 C -0.3434(12) 0.5352(12) 0.9401(5) 0.059(3) Uani 1 1 d . . .
H21A H -0.3924 0.4604 0.9633 0.071 Uiso 1 1 calc R . .
C22 C -0.2860(13) 0.6749(13) 0.9725(5) 0.061(3) Uani 1 1 d . . .
H22A H -0.2933 0.6932 1.0170 0.073 Uiso 1 1 calc R . .
C23 C -0.2192(11) 0.7841(11) 0.9378(5) 0.052(3) Uani 1 1 d . . .
H23A H -0.1832 0.8771 0.9593 0.063 Uiso 1 1 calc R . .
C24 C -0.2029(10) 0.7620(9) 0.8720(4) 0.040(2) Uani 1 1 d . . .
C25 C -0.1316(12) 0.8896(10) 0.8359(5) 0.055(3) Uani 1 1 d . . .
H25A H -0.1198 0.8535 0.7915 0.066 Uiso 1 1 calc R . .
C26 C 0.0304(15) 1.0008(12) 0.8663(7) 0.095(4) Uani 1 1 d . . .
H26A H 0.0986 0.9555 0.8688 0.142 Uiso 1 1 calc R . .
H26B H 0.0221 1.0415 0.9093 0.142 Uiso 1 1 calc R . .
H26C H 0.0714 1.0744 0.8398 0.142 Uiso 1 1 calc R . .
C27 C -0.2403(17) 0.9617(13) 0.8308(6) 0.089(4) Uani 1 1 d . . .
H27A H -0.3407 0.8923 0.8116 0.133 Uiso 1 1 calc R . .
H27B H -0.1985 1.0350 0.8041 0.133 Uiso 1 1 calc R . .
H27C H -0.2498 1.0029 0.8735 0.133 Uiso 1 1 calc R . .
C28 C -0.3992(12) 0.3542(10) 0.8385(5) 0.053(3) Uani 1 1 d . . .
H28A H -0.3363 0.3510 0.8024 0.064 Uiso 1 1 calc R . .
C29 C -0.4006(17) 0.2442(13) 0.8799(7) 0.097(5) Uani 1 1 d . . .
H29A H -0.4464 0.1514 0.8540 0.145 Uiso 1 1 calc R . .
H29B H -0.4601 0.2455 0.9163 0.145 Uiso 1 1 calc R . .
H29C H -0.2962 0.2665 0.8955 0.145 Uiso 1 1 calc R . .
C30 C -0.5607(13) 0.3136(12) 0.8094(6) 0.079(4) Uani 1 1 d . . .
H30A H -0.5589 0.3830 0.7831 0.118 Uiso 1 1 calc R . .
H30B H -0.6272 0.3101 0.8436 0.118 Uiso 1 1 calc R . .
H30C H -0.5992 0.2218 0.7827 0.118 Uiso 1 1 calc R . .
C31 C 0.1306(12) 0.7535(11) 0.7538(5) 0.059(3) Uani 1 1 d . . .
H31A H 0.0855 0.7014 0.7867 0.070 Uiso 1 1 calc R . .
C32 C 0.2842(15) 0.8350(14) 0.7606(7) 0.088(4) Uani 1 1 d . . .
H32A H 0.3426 0.8404 0.7982 0.106 Uiso 1 1 calc R . .
C33 C 0.3533(15) 0.9082(15) 0.7137(8) 0.089(4) Uani 1 1 d . . .
H33A H 0.4607 0.9597 0.7168 0.107 Uiso 1 1 calc R . .
C34 C 0.2679(16) 0.9063(15) 0.6635(7) 0.093(4) Uani 1 1 d . . .
H34A H 0.3143 0.9636 0.6324 0.112 Uiso 1 1 calc R . .
C35 C 0.1105(14) 0.8218(11) 0.6553(5) 0.070(4) Uani 1 1 d . . .
H35A H 0.0534 0.8185 0.6177 0.084 Uiso 1 1 calc R . .
C41 C 0.1896(11) 0.5786(12) 0.9048(4) 0.35(3) Uani 1 1 d GD . .
C42 C 0.3457(10) 0.6683(17) 0.9031(5) 0.24(2) Uani 1 1 d GD . .
H42 H 0.4109 0.6332 0.8831 0.287 Uiso 1 1 calc R . .
C43 C 0.4045(13) 0.8104(15) 0.9313(5) 0.46(5) Uani 1 1 d G . .
H43 H 0.5090 0.8704 0.9302 0.554 Uiso 1 1 calc R . .
C44 C 0.3071(17) 0.8629(12) 0.9611(5) 0.214(14) Uani 1 1 d G . .
H44 H 0.3465 0.9580 0.9800 0.257 Uiso 1 1 calc R . .
C45 C 0.1510(15) 0.7732(15) 0.9628(5) 0.26(2) Uani 1 1 d G . .
H45 H 0.0859 0.8083 0.9828 0.316 Uiso 1 1 calc R . .
C46 C 0.0922(11) 0.6311(13) 0.9346(4) 0.129(7) Uani 1 1 d GD . .
H46 H -0.0122 0.5711 0.9357 0.155 Uiso 1 1 calc R . .
B3 B -0.3132(12) 0.2331(9) 0.6590(4) 0.040(3) Uani 1 1 d G . .
H3 H -0.4190 0.2192 0.6829 0.048 Uiso 1 1 calc R . .
B4 B -0.3160(14) 0.1209(11) 0.5856(5) 0.046(3) Uani 1 1 d . . .
H4 H -0.4234 0.0326 0.5615 0.055 Uiso 1 1 calc R . .
B5 B -0.1661(14) 0.2297(12) 0.5405(5) 0.046(3) Uani 1 1 d . . .
H5 H -0.1745 0.2129 0.4869 0.056 Uiso 1 1 calc R . .
B6 B -0.0796(12) 0.4007(11) 0.5868(5) 0.039(3) Uani 1 1 d . . .
H6 H -0.0327 0.4968 0.5634 0.047 Uiso 1 1 calc R . .
B7 B -0.1364(13) 0.2865(11) 0.7042(5) 0.043(3) Uani 1 1 d . . .
H7 H -0.1254 0.3060 0.7578 0.052 Uiso 1 1 calc R . .
B8 B -0.2274(15) 0.1131(12) 0.6593(5) 0.051(3) Uani 1 1 d . . .
H8 H -0.2781 0.0182 0.6833 0.061 Uiso 1 1 calc R . .
B9 B -0.1357(16) 0.1098(12) 0.5872(6) 0.056(3) Uani 1 1 d . . .
H9 H -0.1251 0.0144 0.5642 0.067 Uiso 1 1 calc R . .
B10 B 0.0122(14) 0.2871(13) 0.5873(6) 0.055(3) Uani 1 1 d . . .
H10 H 0.1203 0.3077 0.5641 0.065 Uiso 1 1 calc R . .
B11 B 0.0083(13) 0.3915(12) 0.6601(6) 0.048(3) Uani 1 1 d . . .
H11 H 0.1144 0.4808 0.6847 0.058 Uiso 1 1 calc R . .
B12 B -0.0252(16) 0.2124(13) 0.6606(6) 0.059(3) Uani 1 1 d . . .
H12 H 0.0577 0.1832 0.6852 0.070 Uiso 1 1 calc R . .
C47 C 0.1241(19) 0.4252(17) 0.8725(11) 0.29(2) Uani 1 1 d D . .
H47A H 0.0162 0.3779 0.8795 0.441 Uiso 1 1 calc R . .
H47B H 0.1795 0.3789 0.8909 0.441 Uiso 1 1 calc R . .
H47C H 0.1349 0.4214 0.8266 0.441 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 N1 1.713(7) . ?
Ti1 N2 2.163(7) . ?
Ti1 C2 2.224(8) . ?
Ti1 C15 2.340(9) . ?
Ti1 C16 2.342(10) . ?
Ti1 C17 2.356(9) . ?
Ti1 C14 2.398(8) . ?
Ti1 C18 2.408(9) . ?
N1 C19 1.395(10) . ?
N2 C35 1.348(12) . ?
N2 C31 1.352(12) . ?
C1 C11 1.572(11) . ?
C1 B3 1.713(13) . ?
C1 B4 1.705(13) . ?
C1 B6 1.706(13) . ?
C1 C2 1.699(11) . ?
C1 B5 1.713(13) . ?
C2 B3 1.673(12) . ?
C2 B7 1.714(13) . ?
C2 B11 1.723(14) . ?
C2 B6 1.717(13) . ?
C11 C14 1.510(11) . ?
C11 C13 1.534(12) . ?
C11 C12 1.548(13) . ?
C14 C18 1.416(12) . ?
C14 C15 1.426(12) . ?
C15 C16 1.421(13) . ?
C16 C17 1.380(15) . ?
C17 C18 1.411(13) . ?
C19 C20 1.408(12) . ?
C19 C24 1.424(12) . ?
C20 C21 1.397(13) . ?
C20 C28 1.507(13) . ?
C21 C22 1.396(14) . ?
C22 C23 1.364(14) . ?
C23 C24 1.381(12) . ?
C24 C25 1.529(13) . ?
C25 C27 1.534(15) . ?
C25 C26 1.543(15) . ?
C28 C30 1.503(15) . ?
C28 C29 1.523(14) . ?
C31 C32 1.341(15) . ?
C32 C33 1.333(17) . ?
C33 C34 1.302(18) . ?
C34 C35 1.375(16) . ?
C41 C47 1.510(10) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
B3 B4 1.794(13) . ?
B3 B7 1.741(14) . ?
B3 B8 1.773(15) . ?
B4 B8 1.758(16) . ?
B4 B9 1.776(18) . ?
B4 B5 1.787(15) . ?
B5 B10 1.762(17) . ?
B5 B6 1.757(15) . ?
B5 B9 1.797(15) . ?
B6 B11 1.755(15) . ?
B6 B10 1.759(15) . ?
B7 B11 1.733(16) . ?
B7 B12 1.768(16) . ?
B7 B8 1.766(16) . ?
B8 B12 1.761(18) . ?
B8 B9 1.759(16) . ?
B9 B12 1.769(17) . ?
B9 B10 1.797(17) . ?
B10 B11 1.760(17) . ?
B10 B12 1.779(16) . ?
B11 B12 1.771(16) . ?
