#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:27:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178511 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/14/4061401.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_4061401
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049318g
_journal_year                    2005
_chemical_formula_sum            'C34 H51 N2 Ti'
_chemical_formula_weight         535.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.198(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.977(3)
_cell_length_b                   15.620(5)
_cell_length_c                   23.026(8)
_cell_measurement_temperature    121(2)
_cell_volume                     3187.3(19)
_diffrn_ambient_temperature      121(2)
_exptl_crystal_density_diffrn    1.116
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.20000(6) 0.24072(4) 0.64826(2) 0.0172(2) Uani 0.927(3) 1 d P . .
N2 N 0.0857(2) 0.26024(14) 0.71426(9) 0.0202(5) Uani 1 1 d . . .
C3 C -0.0554(3) 0.23655(17) 0.72183(11) 0.0204(6) Uani 1 1 d . . .
C4 C -0.1499(3) 0.19270(18) 0.67802(12) 0.0199(6) Uani 1 1 d . . .
C5 C -0.1238(3) 0.17401(17) 0.62122(12) 0.0199(6) Uani 1 1 d . . .
N6 N 0.0029(2) 0.20107(14) 0.60229(9) 0.0185(5) Uani 1 1 d . . .
C7 C 0.1746(3) 0.31772(18) 0.75495(12) 0.0223(6) Uani 1 1 d . . .
C8 C 0.3033(3) 0.28622(18) 0.79209(12) 0.0233(7) Uani 1 1 d . . .
C9 C 0.4001(3) 0.3456(2) 0.82388(14) 0.0285(7) Uani 1 1 d . . .
C10 C 0.3721(3) 0.4312(2) 0.82049(14) 0.0334(8) Uani 1 1 d . . .
C11 C 0.2414(3) 0.4616(2) 0.78559(14) 0.0322(8) Uani 1 1 d . . .
C12 C 0.1424(3) 0.40602(18) 0.75214(12) 0.0237(7) Uani 1 1 d . . .
C13 C 0.0025(3) 0.4425(2) 0.71341(13) 0.0276(7) Uani 1 1 d . . .
C14 C 0.0464(4) 0.4993(3) 0.66562(17) 0.0442(9) Uani 1 1 d . . .
C15 C -0.0969(4) 0.4915(2) 0.75084(17) 0.0367(8) Uani 1 1 d . . .
C16 C 0.3343(3) 0.19131(19) 0.80026(13) 0.0254(7) Uani 1 1 d . . .
C17 C 0.4916(3) 0.1652(2) 0.78935(16) 0.0339(8) Uani 1 1 d . . .
C18 C 0.3132(4) 0.1632(2) 0.86243(15) 0.0337(8) Uani 1 1 d . . .
C19 C -0.1093(4) 0.2549(3) 0.77882(14) 0.0339(8) Uani 1 1 d . . .
C20 C -0.2373(4) 0.1223(2) 0.58085(15) 0.0295(7) Uani 1 1 d . . .
C21 C 0.0353(3) 0.17917(17) 0.54478(12) 0.0204(6) Uani 1 1 d . . .
C22 C 0.1357(3) 0.11099(18) 0.54170(12) 0.0248(7) Uani 1 1 d . . .
C23 C 0.1845(3) 0.0963(2) 0.48812(13) 0.0297(7) Uani 1 1 d . . .
C24 C 0.1334(4) 0.1455(2) 0.43932(14) 0.0332(8) Uani 1 1 d . . .
C25 C 0.0313(3) 0.2106(2) 0.44299(14) 0.0295(7) Uani 1 1 d . . .
C26 C -0.0205(3) 0.22908(18) 0.49555(11) 0.0226(6) Uani 1 1 d . . .
C27 C -0.1319(3) 0.30142(19) 0.49836(13) 0.0260(7) Uani 1 1 d . . .
C28 C -0.0518(4) 0.3868(2) 0.5081(2) 0.0459(10) Uani 1 1 d . . .
C29 C -0.2539(4) 0.3048(3) 0.44355(16) 0.0434(9) Uani 1 1 d . . .
C30 C 0.1906(3) 0.05846(18) 0.59694(13) 0.0251(7) Uani 1 1 d . . .
C31 C 0.2569(4) -0.0273(2) 0.58414(16) 0.0343(8) Uani 1 1 d . . .
C32 C 0.2948(3) 0.1142(2) 0.64133(14) 0.0277(7) Uani 1 1 d . . .
C33 C 0.3712(3) 0.3316(2) 0.63992(14) 0.0312(8) Uani 1 1 d . . .
C34 C 0.4452(3) 0.3664(2) 0.58927(14) 0.0323(8) Uani 1 1 d . . .
C35 C 0.3666(5) 0.4504(3) 0.5678(3) 0.0641(15) Uani 1 1 d . . .
C36 C 0.4336(5) 0.3005(3) 0.5402(2) 0.0616(13) Uani 1 1 d . . .
C37 C 0.6120(4) 0.3883(3) 0.60962(19) 0.0412(9) Uani 1 1 d . . .
H38 H -0.248(3) 0.1724(16) 0.6891(12) 0.028(8) Uiso 1 1 d . . .
H39 H 0.480(3) 0.3243(17) 0.8498(13) 0.032(9) Uiso 1 1 d . . .
H40 H 0.436(3) 0.4709(17) 0.8407(12) 0.025(8) Uiso 1 1 d . . .
H41 H 0.223(3) 0.5247(17) 0.7840(11) 0.017(7) Uiso 1 1 d . . .
H42 H -0.052(3) 0.3944(17) 0.6962(12) 0.024(8) Uiso 1 1 d . . .
H43 H 0.110(3) 0.4638(19) 0.6425(14) 0.048(10) Uiso 1 1 d . . .
H44 H 0.098(3) 0.557(2) 0.6811(14) 0.047(10) Uiso 1 1 d . . .
H45 H -0.046(3) 0.5246(19) 0.6389(14) 0.045(9) Uiso 1 1 d . . .
H46 H -0.128(3) 0.4501(18) 0.7887(13) 0.038(9) Uiso 1 1 d . . .
H47 H -0.050(3) 0.552(2) 0.7646(13) 0.042(9) Uiso 1 1 d . . .
H48 H -0.183(4) 0.510(2) 0.7250(15) 0.057(11) Uiso 1 1 d . . .
H49 H 0.263(3) 0.1590(16) 0.7742(12) 0.022(7) Uiso 1 1 d . . .
H50 H 0.505(4) 0.183(2) 0.7455(16) 0.066(11) Uiso 1 1 d . . .
H51 H 0.503(3) 0.0993(19) 0.7917(12) 0.027(8) Uiso 1 1 d . . .
H52 H 0.570(3) 0.1949(17) 0.8163(13) 0.029(8) Uiso 1 1 d . . .
H53 H 0.335(3) 0.1018(17) 0.8692(11) 0.018(7) Uiso 1 1 d . . .
H54 H 0.376(3) 0.2003(17) 0.8956(13) 0.029(8) Uiso 1 1 d . . .
H55 H 0.211(4) 0.1755(19) 0.8672(14) 0.048(10) Uiso 1 1 d . . .
H56 H -0.066(5) 0.302(3) 0.8020(19) 0.090(15) Uiso 1 1 d . . .
H57 H -0.100(5) 0.211(3) 0.806(2) 0.12(2) Uiso 1 1 d . . .
H58 H -0.207(6) 0.259(3) 0.775(2) 0.120(18) Uiso 1 1 d . . .
H59 H -0.322(3) 0.1064(19) 0.6000(14) 0.045(9) Uiso 1 1 d . . .
H60 H -0.192(4) 0.065(2) 0.5757(15) 0.063(12) Uiso 1 1 d . . .
H61 H -0.264(4) 0.152(2) 0.5411(17) 0.064(11) Uiso 1 1 d . . .
H62 H 0.252(3) 0.0472(17) 0.4842(12) 0.028(8) Uiso 1 1 d . . .
H63 H 0.159(3) 0.1374(18) 0.4017(14) 0.040(9) Uiso 1 1 d . . .
H64 H -0.005(3) 0.2458(19) 0.4084(13) 0.045(9) Uiso 1 1 d . . .
H65 H -0.180(3) 0.2910(17) 0.5325(13) 0.037(9) Uiso 1 1 d . . .
H66 H 0.017(3) 0.3816(17) 0.5464(14) 0.032(9) Uiso 1 1 d . . .
H67 H 0.011(4) 0.394(2) 0.4729(17) 0.079(13) Uiso 1 1 d . . .
H68 H -0.127(4) 0.435(2) 0.5121(16) 0.069(12) Uiso 1 1 d . . .
H69 H -0.305(4) 0.243(2) 0.4352(14) 0.056(11) Uiso 1 1 d . . .
H70 H -0.323(4) 0.350(2) 0.4512(14) 0.047(10) Uiso 1 1 d . . .
H71 H -0.206(4) 0.324(2) 0.4060(18) 0.077(13) Uiso 1 1 d . . .
H72 H 0.101(3) 0.0436(18) 0.6168(14) 0.049(10) Uiso 1 1 d . . .
H73 H 0.192(3) -0.0612(17) 0.5544(13) 0.030(8) Uiso 1 1 d . . .
H74 H 0.359(4) -0.020(2) 0.5676(15) 0.059(10) Uiso 1 1 d . . .
H75 H 0.275(3) -0.0629(19) 0.6240(15) 0.049(10) Uiso 1 1 d . . .
H76 H 0.317(3) 0.0823(19) 0.6762(14) 0.046(10) Uiso 1 1 d . . .
H77 H 0.385(3) 0.1260(17) 0.6251(12) 0.030(8) Uiso 1 1 d . . .
H78 H 0.444(4) 0.285(2) 0.6656(14) 0.058(11) Uiso 1 1 d . . .
H79 H 0.381(4) 0.383(2) 0.6710(16) 0.075(12) Uiso 1 1 d . . .
H80 H 0.381(7) 0.499(4) 0.599(3) 0.19(3) Uiso 1 1 d . . .
H81 H 0.269(5) 0.436(3) 0.5486(19) 0.097(17) Uiso 1 1 d . . .
H82 H 0.408(4) 0.473(2) 0.5320(16) 0.059(11) Uiso 1 1 d . . .
H83 H 0.330(5) 0.289(3) 0.527(2) 0.110(18) Uiso 1 1 d . . .
H84 H 0.486(5) 0.327(3) 0.5027(19) 0.103(15) Uiso 1 1 d . . .
H85 H 0.494(4) 0.244(2) 0.5653(16) 0.076(13) Uiso 1 1 d . . .
H86 H 0.648(4) 0.415(2) 0.5764(15) 0.049(10) Uiso 1 1 d . . .
H87 H 0.615(4) 0.434(2) 0.6471(15) 0.059(11) Uiso 1 1 d . . .
H88 H 0.671(4) 0.334(2) 0.6239(15) 0.063(12) Uiso 1 1 d . . .
Ti1A Ti 0.151(2) 0.3026(10) 0.6318(7) 0.122(7) Uani 0.073(3) 1 d P . .
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 N2 1.988(2) . ?
Ti1 N6 2.009(2) . ?
Ti1 C33 2.124(3) . ?
Ti1 C32 2.167(3) . ?
Ti1 H78 2.27(3) . ?
N2 C3 1.357(3) . ?
N2 C7 1.443(3) . ?
C3 C4 1.390(4) . ?
C3 C19 1.497(4) . ?
C4 C5 1.396(4) . ?
C4 H38 1.01(3) . ?
C5 N6 1.349(3) . ?
C5 C20 1.501(4) . ?
N6 C21 1.442(3) . ?
C7 C12 1.409(4) . ?
C7 C8 1.412(4) . ?
C8 C9 1.395(4) . ?
C8 C16 1.515(4) . ?
C9 C10 1.361(4) . ?
C9 H39 0.92(3) . ?
C10 C11 1.395(4) . ?
C10 H40 0.92(3) . ?
C11 C12 1.385(4) . ?
C11 H41 1.00(2) . ?
C12 C13 1.529(4) . ?
C13 C14 1.514(5) . ?
C13 C15 1.539(4) . ?
C13 H42 0.95(3) . ?
C14 H43 1.01(3) . ?
C14 H44 1.05(3) . ?
C14 H45 1.03(3) . ?
C15 H46 1.15(3) . ?
C15 H47 1.06(3) . ?
C15 H48 0.94(3) . ?
C16 C17 1.529(4) . ?
C16 C18 1.538(4) . ?
C16 H49 0.95(3) . ?
C17 H50 1.07(4) . ?
C17 H51 1.04(3) . ?
C17 H52 0.98(3) . ?
C18 H53 0.99(3) . ?
C18 H54 1.05(3) . ?
C18 H55 0.96(3) . ?
C19 H56 0.95(4) . ?
C19 H57 0.91(5) . ?
C19 H58 0.87(5) . ?
C20 H59 0.97(3) . ?
C20 H60 1.00(3) . ?
C20 H61 1.02(4) . ?
C21 C26 1.401(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.392(4) . ?
C22 C30 1.528(4) . ?
C23 C24 1.378(4) . ?
C23 H62 0.99(3) . ?
C24 C25 1.381(4) . ?
C24 H63 0.94(3) . ?
C25 C26 1.394(4) . ?
C25 H64 0.98(3) . ?
C26 C27 1.517(4) . ?
C27 C28 1.515(5) . ?
C27 C29 1.534(4) . ?
C27 H65 0.97(3) . ?
C28 H66 1.00(3) . ?
C28 H67 1.06(4) . ?
C28 H68 1.02(4) . ?
C29 H69 1.07(3) . ?
C29 H70 0.98(3) . ?
C29 H71 1.07(4) . ?
C30 C31 1.514(4) . ?
C30 C32 1.541(4) . ?
C30 H72 1.01(3) . ?
C31 H73 0.98(3) . ?
C31 H74 1.05(3) . ?
C31 H75 1.06(3) . ?
C32 H76 0.94(3) . ?
C32 H77 0.96(3) . ?
C33 C34 1.531(4) . ?
C33 H78 1.09(3) . ?
C33 H79 1.07(4) . ?
C34 C36 1.519(5) . ?
C34 C37 1.534(4) . ?
C34 C35 1.534(5) . ?
C35 H80 1.05(6) . ?
C35 H81 0.94(4) . ?
C35 H82 1.02(4) . ?
C36 H83 0.95(5) . ?
C36 H84 1.13(4) . ?
C36 H85 1.14(4) . ?
C37 H86 0.97(3) . ?
C37 H87 1.12(3) . ?
C37 H88 1.03(3) . ?
