#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/04/4060466.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_4060466
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         'C39 H63 F N2 Ti'
_chemical_formula_sum            'C39 H63 F N2 Ti'
_chemical_formula_weight         626.81
_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_H-M   'P -1'
_cell_angle_alpha                92.797(2)
_cell_angle_beta                 96.1960(10)
_cell_angle_gamma                98.6730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8475(6)
_cell_length_b                   12.9225(7)
_cell_length_c                   13.5292(7)
_cell_measurement_temperature    117(2)
_cell_volume                     1859.75(17)
_diffrn_ambient_temperature      117(2)
_exptl_crystal_density_diffrn    1.119
_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_original_sg_symbol_Hall     '-P 1  '
_cod_database_code               4060466
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 0.71262(2) 0.794912(19) 0.807639(18) 0.01421(6) Uani 1 1 d . . .
F2 F 0.61455(7) 0.76552(6) 0.90617(6) 0.02009(18) Uani 1 1 d . . .
N3 N 0.80867(10) 0.67381(9) 0.84500(8) 0.0148(2) Uani 1 1 d . . .
C4 C 0.93342(13) 0.69236(11) 0.84454(10) 0.0171(3) Uani 1 1 d . . .
C5 C 0.99423(13) 0.77302(11) 0.79275(11) 0.0179(3) Uani 1 1 d . . .
C6 C 0.94557(13) 0.82674(10) 0.71409(10) 0.0170(3) Uani 1 1 d . . .
N7 N 0.82197(10) 0.82354(8) 0.68746(8) 0.0140(2) Uani 1 1 d . . .
C8 C 0.75407(13) 0.58233(11) 0.89372(10) 0.0170(3) Uani 1 1 d . . .
C9 C 0.70757(13) 0.48882(11) 0.83496(11) 0.0197(3) Uani 1 1 d . . .
C10 C 0.65701(16) 0.40133(12) 0.88207(12) 0.0283(4) Uani 1 1 d . . .
C11 C 0.65074(17) 0.40568(13) 0.98350(13) 0.0329(4) Uani 1 1 d . . .
C12 C 0.69530(15) 0.49801(13) 1.03947(12) 0.0276(3) Uani 1 1 d . . .
C13 C 0.74806(13) 0.58837(11) 0.99723(11) 0.0201(3) Uani 1 1 d . . .
C14 C 0.79522(15) 0.68531(12) 1.06696(11) 0.0233(3) Uani 1 1 d . . .
C15 C 0.69039(18) 0.71595(16) 1.12442(13) 0.0317(4) Uani 1 1 d . . .
C16 C 0.90579(18) 0.66865(16) 1.14178(14) 0.0332(4) Uani 1 1 d . . .
C17 C 0.71347(14) 0.47963(11) 0.72325(11) 0.0207(3) Uani 1 1 d . . .
C18 C 0.60630(17) 0.39956(13) 0.66871(13) 0.0280(4) Uani 1 1 d . . .
C19 C 0.84008(17) 0.45086(15) 0.69993(14) 0.0304(4) Uani 1 1 d . . .
C20 C 1.01782(15) 0.62628(13) 0.89993(13) 0.0243(3) Uani 1 1 d . . .
C21 C 1.04225(16) 0.89078(15) 0.65979(15) 0.0284(4) Uani 1 1 d . . .
C22 C 0.78693(12) 0.84858(10) 0.58536(10) 0.0152(3) Uani 1 1 d . . .
C23 C 0.75034(13) 0.94588(11) 0.56304(10) 0.0183(3) Uani 1 1 d . . .
C24 C 0.72165(15) 0.96432(12) 0.46320(11) 0.0236(3) Uani 1 1 d . . .
C25 C 0.72699(15) 0.89128(13) 0.38719(12) 0.0257(3) Uani 1 1 d . . .
C26 C 0.76112(15) 0.79592(12) 0.40989(11) 0.0241(3) Uani 1 1 d . . .
C27 C 0.79059(13) 0.77253(11) 0.50816(10) 0.0180(3) Uani 1 1 d . . .
C28 C 0.82344(15) 0.66447(11) 0.52690(11) 0.0216(3) Uani 1 1 d . . .
C29 C 0.7178(2) 0.57927(14) 0.47956(15) 0.0394(5) Uani 1 1 d . . .
C30 C 0.9481(2) 0.65014(17) 0.4885(2) 0.0463(5) Uani 1 1 d . . .
C31 C 0.74310(15) 1.03236(12) 0.64089(12) 0.0243(3) Uani 1 1 d . . .
C32 C 0.8541(2) 1.12096(15) 0.64359(18) 0.0444(5) Uani 1 1 d . . .
C33 C 0.6203(2) 1.07684(15) 0.62475(14) 0.0359(4) Uani 1 1 d . . .
C34 C 0.80617(14) 0.93873(11) 0.88295(11) 0.0194(3) Uani 1 1 d . . .
C35 C 0.74776(14) 1.01727(11) 0.94565(11) 0.0218(3) Uani 1 1 d . . .
C36 C 0.7393(2) 0.98062(16) 1.05056(13) 0.0361(4) Uani 1 1 d . . .
C37 C 0.83023(19) 1.12500(14) 0.95241(17) 0.0380(4) Uani 1 1 d . . .
C38 C 0.61573(16) 1.02877(14) 0.89921(13) 0.0287(4) Uani 1 1 d . . .
C39 C 0.55421(13) 0.78672(12) 0.70063(11) 0.0190(3) Uani 1 1 d . . .
C40 C 0.42226(12) 0.72867(10) 0.71006(10) 0.0163(3) Uani 1 1 d . . .
C41 C 0.36124(15) 0.78190(15) 0.79083(13) 0.0280(4) Uani 1 1 d . . .
C42 C 0.33879(15) 0.72730(13) 0.61062(12) 0.0232(3) Uani 1 1 d . . .
C43 C 0.42992(16) 0.61500(12) 0.73302(13) 0.0255(3) Uani 1 1 d . . .
H44 H 1.0804(14) 0.7836(11) 0.8074(10) 0.013(4) Uiso 1 1 d . . .
H45 H 0.6276(15) 0.3374(13) 0.8451(12) 0.028(4) Uiso 1 1 d . . .
H46 H 0.6136(17) 0.3462(15) 1.0135(13) 0.045(5) Uiso 1 1 d . . .
H47 H 0.6896(15) 0.5013(12) 1.1079(12) 0.026(4) Uiso 1 1 d . . .
H48 H 0.8229(13) 0.7425(11) 1.0287(11) 0.014(4) Uiso 1 1 d . . .
H49 H 0.6187(19) 0.7284(14) 1.0803(14) 0.043(5) Uiso 1 1 d . . .
H50 H 0.6619(16) 0.6633(14) 1.1697(13) 0.035(5) Uiso 1 1 d . . .
H51 H 0.7227(17) 0.7809(15) 1.1665(13) 0.040(5) Uiso 1 1 d . . .
H52 H 0.8820(18) 0.6141(16) 1.1853(15) 0.051(6) Uiso 1 1 d . . .
H53 H 0.9356(16) 0.7298(14) 1.1830(13) 0.032(5) Uiso 1 1 d . . .
H54 H 0.9770(19) 0.6502(15) 1.1088(14) 0.044(6) Uiso 1 1 d . . .
H55 H 0.7060(13) 0.5503(12) 0.6971(10) 0.014(4) Uiso 1 1 d . . .
H56 H 0.6188(15) 0.3288(14) 0.6785(12) 0.028(4) Uiso 1 1 d . . .
H57 H 0.6026(15) 0.4049(13) 0.5970(13) 0.030(5) Uiso 1 1 d . . .
H58 H 0.5264(16) 0.4079(13) 0.6904(12) 0.028(4) Uiso 1 1 d . . .
H59 H 0.8394(17) 0.4349(14) 0.6287(14) 0.039(5) Uiso 1 1 d . . .
H60 H 0.9087(17) 0.5058(14) 0.7255(13) 0.031(5) Uiso 1 1 d . . .
H61 H 0.8500(16) 0.3875(14) 0.7330(13) 0.032(5) Uiso 1 1 d . . .
H62 H 0.9731(16) 0.5613(14) 0.9120(12) 0.034(5) Uiso 1 1 d . . .
H63 H 1.0537(19) 0.6619(15) 0.9588(15) 0.049(6) Uiso 1 1 d . . .
H64 H 1.087(2) 0.6140(16) 0.8646(15) 0.061(6) Uiso 1 1 d . . .
H65 H 1.110(3) 0.864(2) 0.6569(19) 0.092(9) Uiso 1 1 d . . .
H66 H 1.067(3) 0.956(2) 0.696(2) 0.103(10) Uiso 1 1 d . . .
H67 H 1.0160(19) 0.9119(16) 0.6032(16) 0.050(6) Uiso 1 1 d . . .
H68 H 0.6972(14) 1.0292(12) 0.4500(11) 0.017(4) Uiso 1 1 d . . .
H69 H 0.7097(17) 0.9077(14) 0.3238(14) 0.042(5) Uiso 1 1 d . . .
H70 H 0.7649(14) 0.7443(12) 0.3573(11) 0.019(4) Uiso 1 1 d . . .
H71 H 0.8352(14) 0.6549(11) 0.5979(11) 0.019(4) Uiso 1 1 d . . .
H72 H 0.640(2) 0.5868(16) 0.5069(15) 0.055(7) Uiso 1 1 d . . .
H73 H 0.7059(19) 0.5821(15) 0.4091(16) 0.054(6) Uiso 1 1 d . . .
H74 H 0.7384(17) 0.5094(16) 0.4903(13) 0.042(5) Uiso 1 1 d . . .
H75 H 0.944(2) 0.6549(18) 0.4191(18) 0.069(8) Uiso 1 1 d . . .
H76 H 1.020(2) 0.704(2) 0.5202(18) 0.083(9) Uiso 1 1 d . . .
H77 H 0.9687(18) 0.5804(17) 0.5047(15) 0.052(6) Uiso 1 1 d . . .
H78 H 0.7471(13) 1.0021(11) 0.7041(11) 0.015(4) Uiso 1 1 d . . .
H79 H 0.9290(19) 1.0950(14) 0.6617(14) 0.039(5) Uiso 1 1 d . . .
H80 H 0.852(2) 1.1768(17) 0.6991(16) 0.063(7) Uiso 1 1 d . . .
H81 H 0.857(2) 1.1546(17) 0.5772(16) 0.060(7) Uiso 1 1 d . . .
H82 H 0.6147(17) 1.1270(14) 0.6785(13) 0.038(5) Uiso 1 1 d . . .
H83 H 0.6147(19) 1.1136(16) 0.5641(16) 0.058(6) Uiso 1 1 d . . .
H84 H 0.540(2) 1.0198(17) 0.6175(15) 0.060(6) Uiso 1 1 d . . .
H85 H 0.8553(15) 0.9736(12) 0.8363(12) 0.025(4) Uiso 1 1 d . . .
H86 H 0.8653(15) 0.9030(12) 0.9279(12) 0.027(4) Uiso 1 1 d . . .
H87 H 0.7028(17) 1.0317(14) 1.0918(13) 0.039(5) Uiso 1 1 d . . .
H88 H 0.822(2) 0.9749(15) 1.0829(14) 0.050(6) Uiso 1 1 d . . .
H89 H 0.6869(18) 0.9109(16) 1.0484(14) 0.046(6) Uiso 1 1 d . . .
H90 H 0.9176(17) 1.1219(13) 0.9826(13) 0.034(5) Uiso 1 1 d . . .
H91 H 0.8345(17) 1.1527(14) 0.8853(14) 0.040(5) Uiso 1 1 d . . .
H92 H 0.7937(17) 1.1767(14) 0.9941(13) 0.040(5) Uiso 1 1 d . . .
H93 H 0.5826(16) 1.0840(14) 0.9372(13) 0.033(5) Uiso 1 1 d . . .
H94 H 0.6157(16) 1.0518(13) 0.8295(13) 0.035(5) Uiso 1 1 d . . .
H95 H 0.5583(17) 0.9619(14) 0.8979(13) 0.036(5) Uiso 1 1 d . . .
H96 H 0.5510(17) 0.8580(15) 0.6914(13) 0.043(5) Uiso 1 1 d . . .
H97 H 0.5793(16) 0.7619(14) 0.6425(13) 0.038(5) Uiso 1 1 d . . .
H98 H 0.3508(15) 0.8522(14) 0.7750(12) 0.026(4) Uiso 1 1 d . . .
H99 H 0.4106(15) 0.7867(12) 0.8566(13) 0.027(4) Uiso 1 1 d . . .
H100 H 0.2768(18) 0.7386(14) 0.7951(13) 0.039(5) Uiso 1 1 d . . .
H101 H 0.3316(16) 0.8026(14) 0.5935(13) 0.038(5) Uiso 1 1 d . . .
H102 H 0.3737(15) 0.6937(13) 0.5571(12) 0.028(4) Uiso 1 1 d . . .
H103 H 0.2531(16) 0.6883(13) 0.6129(12) 0.030(4) Uiso 1 1 d . . .
H104 H 0.4730(16) 0.5800(13) 0.6802(12) 0.031(5) Uiso 1 1 d . . .
H105 H 0.3444(16) 0.5751(13) 0.7337(12) 0.030(5) Uiso 1 1 d . . .
H106 H 0.4756(16) 0.6110(13) 0.7987(13) 0.028(4) Uiso 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
Ti1 F2 1.8129(8) . ?
Ti1 N3 2.0604(11) . ?
Ti1 C39 2.1103(15) . ?
Ti1 N7 2.1284(11) . ?
Ti1 C34 2.1319(14) . ?
N3 C4 1.3390(17) . ?
N3 C8 1.4601(17) . ?
C4 C5 1.4057(19) . ?
C4 C20 1.510(2) . ?
C5 C6 1.3979(19) . ?
C5 H44 0.923(15) . ?
C6 N7 1.3442(17) . ?
C6 C21 1.513(2) . ?
N7 C22 1.4576(17) . ?
C8 C13 1.4079(19) . ?
C8 C9 1.4080(19) . ?
C9 C10 1.394(2) . ?
C9 C17 1.519(2) . ?
C10 C11 1.380(2) . ?
C10 H45 0.938(17) . ?
C11 C12 1.375(2) . ?
C11 H46 0.943(19) . ?
C12 C13 1.397(2) . ?
C12 H47 0.934(16) . ?
C13 C14 1.519(2) . ?
C14 C16 1.532(2) . ?
C14 C15 1.533(2) . ?
C14 H48 0.953(15) . ?
C15 H49 0.97(2) . ?
C15 H50 0.975(18) . ?
C15 H51 0.987(19) . ?
C16 H52 0.96(2) . ?
C16 H53 0.939(18) . ?
C16 H54 0.99(2) . ?
C17 C18 1.531(2) . ?
C17 C19 1.536(2) . ?
C17 H55 1.007(14) . ?
C18 H56 0.958(17) . ?
C18 H57 0.973(17) . ?
C18 H58 0.964(17) . ?
C19 H59 0.975(18) . ?
C19 H60 0.969(18) . ?
C19 H61 0.967(17) . ?
C20 H62 0.935(18) . ?
C20 H63 0.92(2) . ?
C20 H64 0.96(2) . ?
C21 H65 0.86(3) . ?
C21 H66 0.94(3) . ?
C21 H67 0.86(2) . ?
C22 C27 1.4067(18) . ?
C22 C23 1.4111(19) . ?
C23 C24 1.393(2) . ?
C23 C31 1.515(2) . ?
C24 C25 1.373(2) . ?
C24 H68 0.936(15) . ?
C25 C26 1.378(2) . ?
C25 H69 0.900(18) . ?
C26 C27 1.392(2) . ?
C26 H70 0.959(15) . ?
C27 C28 1.519(2) . ?
C28 C29 1.525(2) . ?
C28 C30 1.533(2) . ?
C28 H71 0.972(15) . ?
C29 H72 0.98(2) . ?
C29 H73 0.95(2) . ?
C29 H74 0.976(19) . ?
C30 H75 0.94(2) . ?
C30 H76 1.00(3) . ?
C30 H77 0.99(2) . ?
C31 C33 1.527(2) . ?
C31 C32 1.527(2) . ?
C31 H78 0.957(14) . ?
C32 H79 0.94(2) . ?
C32 H80 1.02(2) . ?
C32 H81 1.02(2) . ?
C33 H82 0.964(18) . ?
C33 H83 0.97(2) . ?
C33 H84 1.04(2) . ?
C34 C35 1.5418(19) . ?
C34 H85 0.956(16) . ?
C34 H86 1.013(16) . ?
C35 C36 1.526(2) . ?
C35 C37 1.530(2) . ?
C35 C38 1.532(2) . ?
C36 H87 0.997(18) . ?
C36 H88 0.97(2) . ?
C36 H89 0.99(2) . ?
C37 H90 0.998(18) . ?
C37 H91 0.996(19) . ?
C37 H92 1.006(19) . ?
C38 H93 0.992(17) . ?
C38 H94 1.002(17) . ?
C38 H95 0.984(18) . ?
C39 C40 1.5339(19) . ?
C39 H96 0.940(19) . ?
C39 H97 0.919(18) . ?
C40 C41 1.525(2) . ?
C40 C43 1.529(2) . ?
C40 C42 1.536(2) . ?
C41 H98 0.964(17) . ?
C41 H99 0.981(17) . ?
C41 H100 1.008(18) . ?
C42 H101 1.023(18) . ?
C42 H102 0.966(17) . ?
C42 H103 0.993(17) . ?
C43 H104 1.019(17) . ?
C43 H105 0.992(17) . ?
C43 H106 0.977(17) . ?
