#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300738.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_4300738
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic052065e
_journal_year                    2006
_chemical_formula_moiety         'C54 H56 B F15 N2 O Ti, 0.5(C4 H10 O2)'
_chemical_formula_sum            'C56 H61 B F15 N2 O2 Ti'
_chemical_formula_weight         1137.78
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.689(4)
_cell_angle_beta                 100.502(4)
_cell_angle_gamma                99.263(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7063(18)
_cell_length_b                   13.5595(18)
_cell_length_c                   16.805(2)
_cell_measurement_temperature    119(2)
_cell_volume                     2672.4(6)
_diffrn_ambient_temperature      119(2)
_exptl_crystal_density_diffrn    1.414
_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               4300738
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 0.35433(3) 0.59443(3) 0.32910(3) 0.01284(10) Uani 1 1 d . . .
F47 F -0.05486(10) 0.71272(11) 0.22417(10) 0.0240(3) Uani 1 1 d . . .
F48 F -0.06203(12) 0.87034(12) 0.16305(11) 0.0359(4) Uani 1 1 d . . .
F49 F 0.11317(13) 1.03729(12) 0.21053(12) 0.0418(5) Uani 1 1 d . . .
F50 F 0.29679(11) 1.03938(11) 0.32289(10) 0.0282(4) Uani 1 1 d . . .
F51 F 0.30850(10) 0.87860(10) 0.38502(9) 0.0208(3) Uani 1 1 d . . .
F58 F -0.02108(10) 0.80463(12) 0.40954(10) 0.0260(3) Uani 1 1 d . . .
F59 F -0.02053(11) 0.92136(12) 0.56506(10) 0.0319(4) Uani 1 1 d . . .
F60 F 0.13825(13) 0.93155(13) 0.70134(10) 0.0348(4) Uani 1 1 d . . .
F61 F 0.30093(11) 0.82516(12) 0.67722(9) 0.0285(3) Uani 1 1 d . . .
F62 F 0.30799(11) 0.71625(11) 0.52281(9) 0.0237(3) Uani 1 1 d . . .
F69 F -0.00680(11) 0.58432(11) 0.44517(10) 0.0269(3) Uani 1 1 d . . .
F70 F -0.16705(12) 0.41479(12) 0.36913(11) 0.0358(4) Uani 1 1 d . . .
F71 F -0.21626(11) 0.32646(12) 0.19704(11) 0.0357(4) Uani 1 1 d . . .
F72 F -0.10000(11) 0.41164(12) 0.10277(10) 0.0298(4) Uani 1 1 d . . .
F73 F 0.07382(11) 0.57327(11) 0.17910(9) 0.0227(3) Uani 1 1 d . . .
O39 O 0.24702(12) 0.65546(12) 0.34572(10) 0.0155(3) Uani 1 1 d . . .
O76 O 0.5634(5) 1.0137(6) 0.0033(5) 0.214(3) Uani 1 1 d . . .
N2 N 0.31745(14) 0.44867(14) 0.25297(12) 0.0135(4) Uani 1 1 d . . .
N6 N 0.45670(14) 0.65923(14) 0.27016(12) 0.0139(4) Uani 1 1 d . . .
C3 C 0.41304(17) 0.41791(18) 0.24429(15) 0.0149(5) Uani 1 1 d . . .
C4 C 0.50670(18) 0.49306(18) 0.25035(16) 0.0165(5) Uani 1 1 d . . .
C5 C 0.52724(17) 0.59842(18) 0.24971(15) 0.0145(5) Uani 1 1 d . . .
C7 C 0.21070(17) 0.37671(17) 0.22534(16) 0.0159(5) Uani 1 1 d . . .
C8 C 0.16582(17) 0.34072(17) 0.28607(16) 0.0163(5) Uani 1 1 d . . .
C9 C 0.06374(19) 0.26976(19) 0.25646(18) 0.0226(5) Uani 1 1 d . . .
C10 C 0.0115(2) 0.2339(2) 0.17109(19) 0.0270(6) Uani 1 1 d . . .
C11 C 0.05615(19) 0.2717(2) 0.11305(18) 0.0246(6) Uani 1 1 d . . .
C12 C 0.15612(18) 0.34619(18) 0.13949(16) 0.0183(5) Uani 1 1 d . . .
C13 C 0.2026(2) 0.3887(2) 0.07455(16) 0.0221(5) Uani 1 1 d . . .
C14 C 0.1140(2) 0.4067(2) 0.00854(19) 0.0290(6) Uani 1 1 d . . .
C15 C 0.2692(3) 0.3181(3) 0.0288(2) 0.0413(8) Uani 1 1 d . . .
C16 C 0.22612(19) 0.36946(19) 0.37898(16) 0.0190(5) Uani 1 1 d . . .
C17 C 0.1820(2) 0.4510(2) 0.43721(19) 0.0258(6) Uani 1 1 d . . .
C18 C 0.2247(2) 0.2740(2) 0.4108(2) 0.0269(6) Uani 1 1 d . . .
C19 C 0.43486(18) 0.30572(18) 0.23832(16) 0.0172(5) Uani 1 1 d . . .
C20 C 0.3342(2) 0.21360(19) 0.20699(19) 0.0220(5) Uani 1 1 d . . .
C21 C 0.5133(2) 0.2770(2) 0.1798(2) 0.0250(6) Uani 1 1 d . . .
C22 C 0.4925(2) 0.3118(2) 0.32899(18) 0.0245(6) Uani 1 1 d . . .
C23 C 0.63991(17) 0.63241(19) 0.22809(16) 0.0189(5) Uani 1 1 d . . .
C24 C 0.6499(2) 0.5481(2) 0.14988(19) 0.0246(6) Uani 1 1 d . . .
C25 C 0.73095(19) 0.6382(2) 0.30489(19) 0.0224(5) Uani 1 1 d . . .
C26 C 0.6619(2) 0.7368(2) 0.20805(19) 0.0226(5) Uani 1 1 d . . .
C27 C 0.46555(17) 0.76661(17) 0.26820(15) 0.0150(5) Uani 1 1 d . . .
C28 C 0.40026(18) 0.78321(18) 0.19828(16) 0.0187(5) Uani 1 1 d . . .
C29 C 0.4135(2) 0.8857(2) 0.19477(17) 0.0232(5) Uani 1 1 d . . .
C30 C 0.4853(2) 0.9686(2) 0.25903(18) 0.0237(5) Uani 1 1 d . . .
C31 C 0.54212(19) 0.9510(2) 0.33003(18) 0.0206(5) Uani 1 1 d . . .
C32 C 0.53365(17) 0.85003(18) 0.33669(15) 0.0157(5) Uani 1 1 d . . .
C33 C 0.59731(18) 0.83532(18) 0.41718(16) 0.0171(5) Uani 1 1 d . . .
C34 C 0.7163(2) 0.8996(2) 0.44681(19) 0.0242(6) Uani 1 1 d . . .
C35 C 0.5388(2) 0.8643(2) 0.48939(17) 0.0205(5) Uani 1 1 d . . .
C36 C 0.3192(2) 0.6940(2) 0.12789(17) 0.0225(5) Uani 1 1 d . . .
C37 C 0.2165(2) 0.7268(2) 0.09158(19) 0.0266(6) Uani 1 1 d . . .
C38 C 0.3711(3) 0.6439(3) 0.0583(2) 0.0397(8) Uani 1 1 d . . .
C41 C 0.13027(17) 0.78344(18) 0.30561(15) 0.0164(5) Uani 1 1 d . . .
C42 C 0.03826(17) 0.78952(18) 0.24988(16) 0.0188(5) Uani 1 1 d . . .
C43 C 0.03078(19) 0.8715(2) 0.21760(17) 0.0237(6) Uani 1 1 d . . .
C44 C 0.1180(2) 0.95642(19) 0.24112(18) 0.0254(6) Uani 1 1 d . . .
C45 C 0.21147(19) 0.95574(19) 0.29739(17) 0.0217(5) Uani 1 1 d . . .
C46 C 0.21564(17) 0.87168(18) 0.32765(15) 0.0171(5) Uani 1 1 d . . .
C52 C 0.14627(17) 0.75714(18) 0.45594(15) 0.0160(5) Uani 1 1 d . . .
C53 C 0.06420(18) 0.81119(19) 0.47379(16) 0.0197(5) Uani 1 1 d . . .
C54 C 0.06024(19) 0.86955(19) 0.55306(18) 0.0233(5) Uani 1 1 d . . .
C55 C 0.1409(2) 0.8755(2) 0.62308(16) 0.0234(5) Uani 1 1 d . . .
C56 C 0.22235(19) 0.82184(19) 0.60976(16) 0.0220(5) Uani 1 1 d . . .
C57 C 0.22422(17) 0.76605(18) 0.52835(16) 0.0184(5) Uani 1 1 d . . .
C63 C 0.04151(17) 0.58930(18) 0.31556(15) 0.0158(5) Uani 1 1 d . . .
C64 C -0.02338(18) 0.54444(19) 0.36051(16) 0.0194(5) Uani 1 1 d . . .
C65 C -0.10814(19) 0.45550(19) 0.32166(18) 0.0234(6) Uani 1 1 d . . .
C66 C -0.13325(18) 0.41141(19) 0.23596(18) 0.0238(6) Uani 1 1 d . . .
C67 C -0.07233(19) 0.45291(19) 0.18761(17) 0.0223(5) Uani 1 1 d . . .
C68 C 0.01486(18) 0.53739(19) 0.22905(16) 0.0191(5) Uani 1 1 d . . .
C73 C 0.4538(2) 0.5926(2) 0.44220(17) 0.0162(5) Uiso 1 1 d . . .
C74 C 0.7519(7) 1.0014(6) 0.0579(7) 0.252(7) Uani 1 1 d . . .
H131 H 0.7572 0.9698 -0.0006 0.378 Uiso 1 1 calc R . .
H130 H 0.7960 0.9723 0.0961 0.378 Uiso 1 1 calc R . .
H132 H 0.7792 1.0777 0.0749 0.378 Uiso 1 1 calc R . .
C75 C 0.6393(6) 0.9785(8) 0.0626(5) 0.169(4) Uani 1 1 d . . .
H134 H 0.6346 1.0128 0.1215 0.203 Uiso 1 1 calc R . .
H133 H 0.6145 0.9018 0.0503 0.203 Uiso 1 1 calc R . .
B40 B 0.14274(19) 0.6944(2) 0.35599(18) 0.0155(5) Uani 1 1 d . . .
H35 H 0.482(2) 0.653(2) 0.4745(19) 0.032(8) Uiso 1 1 d . . .
H54 H 0.409(3) 0.567(3) 0.476(2) 0.061(11) Uiso 1 1 d . . .
H57 H 0.494(3) 0.564(2) 0.438(2) 0.035(8) Uiso 1 1 d . . .
H77 H 0.564(2) 0.462(2) 0.2503(18) 0.029(8) Uiso 1 1 d . . .
H78 H 0.031(2) 0.247(2) 0.2996(18) 0.026(7) Uiso 1 1 d . . .
H79 H -0.053(2) 0.181(2) 0.1536(17) 0.021(7) Uiso 1 1 d . . .
H80 H 0.018(2) 0.244(2) 0.0524(19) 0.029(7) Uiso 1 1 d . . .
H81 H 0.250(2) 0.458(2) 0.1075(17) 0.020(7) Uiso 1 1 d . . .
H82 H 0.066(2) 0.339(3) -0.031(2) 0.039(8) Uiso 1 1 d . . .
H83 H 0.142(2) 0.439(2) -0.0314(19) 0.033(8) Uiso 1 1 d . . .
H84 H 0.070(3) 0.453(3) 0.039(2) 0.048(9) Uiso 1 1 d . . .
H85 H 0.224(2) 0.248(3) 0.000(2) 0.036(9) Uiso 1 1 d . . .
H86 H 0.339(3) 0.307(3) 0.068(2) 0.063(11) Uiso 1 1 d . . .
H87 H 0.302(3) 0.348(3) -0.014(2) 0.048(9) Uiso 1 1 d . . .
H88 H 0.303(2) 0.401(2) 0.3852(17) 0.024(7) Uiso 1 1 d . . .
H89 H 0.222(2) 0.469(2) 0.493(2) 0.029(8) Uiso 1 1 d . . .
H90 H 0.110(3) 0.425(3) 0.440(2) 0.060(11) Uiso 1 1 d . . .
H91 H 0.188(2) 0.517(2) 0.4230(16) 0.017(6) Uiso 1 1 d . . .
H92 H 0.266(3) 0.290(3) 0.465(2) 0.050(10) Uiso 1 1 d . . .
H93 H 0.247(2) 0.220(2) 0.3750(19) 0.028(8) Uiso 1 1 d . . .
H94 H 0.153(2) 0.246(2) 0.4169(19) 0.030(8) Uiso 1 1 d . . .
H95 H 0.293(2) 0.203(2) 0.148(2) 0.032(8) Uiso 1 1 d . . .
H96 H 0.363(2) 0.149(2) 0.2049(17) 0.022(7) Uiso 1 1 d . . .
H97 H 0.286(2) 0.216(2) 0.2462(18) 0.022(7) Uiso 1 1 d . . .
H98 H 0.486(3) 0.289(3) 0.120(2) 0.051(10) Uiso 1 1 d . . .
H99 H 0.588(3) 0.323(2) 0.207(2) 0.037(8) Uiso 1 1 d . . .
H100 H 0.520(2) 0.205(2) 0.1761(18) 0.029(7) Uiso 1 1 d . . .
H101 H 0.556(3) 0.368(3) 0.353(2) 0.042(9) Uiso 1 1 d . . .
H102 H 0.511(2) 0.244(2) 0.3305(19) 0.032(8) Uiso 1 1 d . . .
H103 H 0.449(2) 0.329(2) 0.3747(19) 0.031(8) Uiso 1 1 d . . .
H104 H 0.594(3) 0.541(2) 0.105(2) 0.041(9) Uiso 1 1 d . . .
H105 H 0.720(2) 0.574(2) 0.1346(18) 0.025(7) Uiso 1 1 d . . .
H106 H 0.6473(19) 0.480(2) 0.1555(16) 0.016(6) Uiso 1 1 d . . .
H107 H 0.732(2) 0.693(2) 0.354(2) 0.032(8) Uiso 1 1 d . . .
H108 H 0.800(3) 0.656(2) 0.290(2) 0.044(9) Uiso 1 1 d . . .
H109 H 0.722(2) 0.575(2) 0.3212(17) 0.022(7) Uiso 1 1 d . . .
H110 H 0.732(2) 0.742(2) 0.1883(17) 0.022(7) Uiso 1 1 d . . .
H111 H 0.609(2) 0.738(2) 0.1606(19) 0.025(7) Uiso 1 1 d . . .
H112 H 0.672(2) 0.800(2) 0.2567(19) 0.023(7) Uiso 1 1 d . . .
H113 H 0.377(2) 0.902(2) 0.1493(18) 0.020(7) Uiso 1 1 d . . .
H114 H 0.493(2) 1.037(2) 0.2497(18) 0.026(7) Uiso 1 1 d . . .
H115 H 0.582(2) 1.004(2) 0.3746(17) 0.017(7) Uiso 1 1 d . . .
H116 H 0.5988(18) 0.7635(19) 0.4058(15) 0.008(6) Uiso 1 1 d . . .
H117 H 0.754(2) 0.888(2) 0.4017(18) 0.021(7) Uiso 1 1 d . . .
H118 H 0.718(2) 0.972(2) 0.4654(17) 0.019(7) Uiso 1 1 d . . .
H119 H 0.751(2) 0.884(2) 0.494(2) 0.030(8) Uiso 1 1 d . . .
H120 H 0.464(2) 0.828(2) 0.4696(17) 0.020(7) Uiso 1 1 d . . .
H121 H 0.571(3) 0.843(3) 0.540(2) 0.061(11) Uiso 1 1 d . . .
H122 H 0.545(2) 0.939(2) 0.5123(18) 0.024(7) Uiso 1 1 d . . .
H123 H 0.297(2) 0.644(2) 0.1555(18) 0.026(7) Uiso 1 1 d . . .
H124 H 0.165(2) 0.668(2) 0.0578(17) 0.018(7) Uiso 1 1 d . . .
H125 H 0.233(2) 0.775(2) 0.0556(19) 0.029(7) Uiso 1 1 d . . .
H126 H 0.190(2) 0.768(2) 0.138(2) 0.032(8) Uiso 1 1 d . . .
H127 H 0.423(3) 0.615(3) 0.078(2) 0.053(11) Uiso 1 1 d . . .
H128 H 0.397(2) 0.697(2) 0.0332(19) 0.030 Uiso 1 1 d . . .
H129 H 0.317(2) 0.593(2) 0.014(2) 0.034(8) 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 O39 1.7317(15) . ?
Ti1 N2 1.969(2) . ?
Ti1 N6 2.0044(18) . ?
Ti1 C73 2.091(3) . ?
F47 C42 1.358(2) . ?
F48 C43 1.350(3) . ?
F49 C44 1.336(3) . ?
F50 C45 1.348(3) . ?
F51 C46 1.353(2) . ?
F58 C53 1.356(3) . ?
F59 C54 1.348(3) . ?
F60 C55 1.339(3) . ?
F61 C56 1.353(3) . ?
F62 C57 1.353(3) . ?
F69 C64 1.341(3) . ?
F70 C65 1.351(3) . ?
F71 C66 1.348(3) . ?
F72 C67 1.339(3) . ?
F73 C68 1.355(3) . ?
O39 B40 1.524(3) . ?
O76 C75 1.484(9) . ?
O76 O76 1.571(12) 2_675 ?
N2 C3 1.366(3) . ?
N2 C7 1.451(3) . ?
N6 C5 1.341(3) . ?
N6 C27 1.452(3) . ?
C3 C4 1.405(3) . ?
C3 C19 1.570(3) . ?
C4 C5 1.414(3) . ?
C4 H77 0.89(3) . ?
C5 C23 1.569(3) . ?
C7 C12 1.398(3) . ?
C7 C8 1.413(3) . ?
C8 C9 1.400(3) . ?
C8 C16 1.522(3) . ?
C9 C10 1.381(4) . ?
C9 H78 1.00(3) . ?
C10 C11 1.384(4) . ?
C10 H79 0.94(3) . ?
C11 C12 1.404(3) . ?
C11 H80 0.98(3) . ?
C12 C13 1.528(3) . ?
C13 C15 1.525(4) . ?
C13 C14 1.529(3) . ?
C13 H81 0.99(3) . ?
C14 H82 1.00(3) . ?
C14 H83 0.98(3) . ?
C14 H84 1.00(4) . ?
C15 H85 0.97(3) . ?
C15 H86 1.06(4) . ?
C15 H87 1.04(3) . ?
C16 C17 1.519(4) . ?
C16 C18 1.528(3) . ?
C16 H88 0.98(3) . ?
C17 H89 0.93(3) . ?
C17 H90 0.94(4) . ?
C17 H91 0.99(3) . ?
C18 H92 0.91(4) . ?
C18 H93 0.93(3) . ?
C18 H94 0.96(3) . ?
C19 C20 1.535(3) . ?
C19 C22 1.540(4) . ?
C19 C21 1.544(3) . ?
C20 H95 0.99(3) . ?
C20 H96 1.00(3) . ?
C20 H97 0.97(3) . ?
C21 H98 1.07(3) . ?
C21 H99 1.00(3) . ?
C21 H100 0.98(3) . ?
C22 H101 0.95(3) . ?
C22 H102 0.99(3) . ?
C22 H103 1.03(3) . ?
C23 C24 1.531(4) . ?
C23 C26 1.536(3) . ?
C23 C25 1.543(3) . ?
C24 H104 0.91(3) . ?
C24 H105 1.01(3) . ?
C24 H106 0.94(3) . ?
C25 H107 0.95(3) . ?
C25 H108 0.96(3) . ?
C25 H109 0.96(3) . ?
C26 H110 1.00(3) . ?
C26 H111 0.95(3) . ?
C26 H112 0.98(3) . ?
C27 C28 1.403(3) . ?
C27 C32 1.404(3) . ?
C28 C29 1.392(3) . ?
C28 C36 1.518(3) . ?
C29 C30 1.383(4) . ?
C29 H113 0.92(3) . ?
C30 C31 1.377(4) . ?
C30 H114 0.98(3) . ?
C31 C32 1.392(3) . ?
C31 H115 0.89(3) . ?
C32 C33 1.524(3) . ?
C33 C35 1.531(4) . ?
C33 C34 1.536(3) . ?
C33 H116 0.94(2) . ?
C34 H117 0.96(3) . ?
C34 H118 0.94(3) . ?
C34 H119 0.93(3) . ?
C35 H120 0.95(3) . ?
C35 H121 1.01(4) . ?
C35 H122 0.97(3) . ?
C36 C38 1.503(4) . ?
C36 C37 1.522(3) . ?
C36 H123 0.96(3) . ?
C37 H124 0.91(3) . ?
C37 H125 1.02(3) . ?
C37 H126 0.98(3) . ?
C38 H127 0.88(4) . ?
C38 H128 0.97(3) . ?
C38 H129 0.94(3) . ?
C41 C42 1.387(3) . ?
C41 C46 1.393(3) . ?
C41 B40 1.663(3) . ?
C42 C43 1.371(3) . ?
C43 C44 1.376(3) . ?
C44 C45 1.380(3) . ?
C45 C46 1.372(3) . ?
C52 C57 1.385(3) . ?
C52 C53 1.398(3) . ?
C52 B40 1.654(4) . ?
C53 C54 1.368(4) . ?
C54 C55 1.387(4) . ?
C55 C56 1.375(4) . ?
C56 C57 1.379(4) . ?
C63 C68 1.383(3) . ?
C63 C64 1.391(3) . ?
C63 B40 1.648(3) . ?
C64 C65 1.393(3) . ?
C65 C66 1.356(4) . ?
C66 C67 1.383(4) . ?
C67 C68 1.380(3) . ?
C73 H35 0.83(3) . ?
C73 H54 0.96(4) . ?
C73 H57 0.69(3) . ?
C74 C75 1.436(11) . ?
C74 H131 0.9800 . ?
C74 H130 0.9800 . ?
C74 H132 0.9800 . ?
C75 H134 0.9900 . ?
C75 H133 0.9900 . ?
