#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300670.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_4300670
loop_
_publ_author_name
'Singh, Sanjay'
'Ahn, Hans-Jürgen'
'Stasch, Andreas'
'Jancik, Vojtech'
'Roesky, Herbert W.'
'Pal, Aritra'
'Biadene, Mariana'
'Herbst-Irmer, Regine'
'Noltemeyer, Mathias'
'Schmidt, Hans-Georg'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0517826
_journal_year                    2006
_chemical_formula_sum            'C30 H44 Al F N2'
_chemical_formula_weight         478.65
_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                 91.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.002(2)
_cell_length_b                   9.622(2)
_cell_length_c                   32.954(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2853(1)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.114
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300670
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
Al1 Al 0.45447(5) 0.59558(4) 0.135714(13) 0.01763(15) Uani 1 1 d . . .
F1 F 0.59884(9) 0.63856(9) 0.16656(3) 0.0242(2) Uani 1 1 d . . .
N1 N 0.39863(13) 0.76186(13) 0.10841(4) 0.0181(3) Uani 1 1 d . . .
C1 C 0.30983(16) 0.85410(16) 0.12569(5) 0.0191(3) Uani 1 1 d . . .
N2 N 0.28488(14) 0.58010(12) 0.16769(4) 0.0186(3) Uani 1 1 d . . .
C2 C 0.22859(17) 0.82294(17) 0.16032(5) 0.0205(4) Uani 1 1 d . . .
H2A H 0.1744(19) 0.8974(19) 0.1707(5) 0.025 Uiso 1 1 d . . .
C3 C 0.20891(17) 0.69359(16) 0.17854(5) 0.0203(4) Uani 1 1 d . . .
C4 C 0.2920(2) 0.99808(17) 0.10856(5) 0.0270(4) Uani 1 1 d . . .
H4A H 0.3452 1.0048 0.0831 0.041 Uiso 0.50 1 calc PR A 1
H4B H 0.3329 1.0659 0.1280 0.041 Uiso 0.50 1 calc PR A 1
H4C H 0.1863 1.0174 0.1034 0.041 Uiso 0.50 1 calc PR A 1
H4D H 0.2311 1.0539 0.1266 0.041 Uiso 0.50 1 d PR A 2
H4E H 0.2434 0.9929 0.0816 0.041 Uiso 0.50 1 d PR A 2
H4F H 0.3900 1.0413 0.1063 0.041 Uiso 0.50 1 d PR A 2
C5 C 0.09561(19) 0.68342(17) 0.21117(5) 0.0275(4) Uani 1 1 d . . .
H5A H 0.0131 0.6242 0.2017 0.041 Uiso 1 1 calc R . .
H5B H 0.0580 0.7764 0.2173 0.041 Uiso 1 1 calc R . .
H5C H 0.1420 0.6430 0.2357 0.041 Uiso 1 1 calc R . .
C6 C 0.48856(18) 0.43552(17) 0.10119(5) 0.0263(4) Uani 1 1 d . . .
H6A H 0.3935 0.4028 0.0895 0.039 Uiso 0.50 1 calc PR B 1
H6B H 0.5351 0.3610 0.1174 0.039 Uiso 0.50 1 calc PR B 1
H6C H 0.5543 0.4620 0.0793 0.039 Uiso 0.50 1 calc PR B 1
H6D H 0.5951 0.4145 0.1012 0.039 Uiso 0.50 1 d PR B 2
H6E H 0.4535 0.4562 0.0734 0.039 Uiso 0.50 1 d PR B 2
H6F H 0.4344 0.3552 0.1115 0.039 Uiso 0.50 1 d PR B 2
C11 C 0.46990(17) 0.79285(15) 0.07042(4) 0.0195(3) Uani 1 1 d . . .
C12 C 0.60847(17) 0.86035(16) 0.07094(5) 0.0226(4) Uani 1 1 d . . .
C13 C 0.67861(19) 0.87765(17) 0.03396(5) 0.0274(4) Uani 1 1 d . . .
H13A H 0.7728 0.9222 0.0335 0.033 Uiso 1 1 calc R . .
C14 C 0.6139(2) 0.83141(17) -0.00186(5) 0.0306(4) Uani 1 1 d . . .
H14A H 0.6635 0.8439 -0.0267 0.037 Uiso 1 1 calc R . .
C15 C 0.4771(2) 0.76698(17) -0.00187(5) 0.0288(4) Uani 1 1 d . . .
H15A H 0.4328 0.7370 -0.0269 0.035 Uiso 1 1 calc R . .
C16 C 0.40253(18) 0.74496(16) 0.03401(5) 0.0240(4) Uani 1 1 d . . .
C21 C 0.24031(17) 0.44525(16) 0.18312(5) 0.0201(4) Uani 1 1 d . . .
C22 C 0.12684(17) 0.37182(16) 0.16226(5) 0.0227(4) Uani 1 1 d . . .
C23 C 0.08639(18) 0.24202(17) 0.17744(5) 0.0264(4) Uani 1 1 d . . .
H23A H 0.0096 0.1908 0.1639 0.032 Uiso 1 1 calc R . .
C24 C 0.15571(19) 0.18660(17) 0.21172(5) 0.0273(4) Uani 1 1 d . . .
H24A H 0.1256 0.0987 0.2217 0.033 Uiso 1 1 calc R . .
C25 C 0.26887(19) 0.25915(17) 0.23144(5) 0.0272(4) Uani 1 1 d . . .
H25A H 0.3166 0.2199 0.2548 0.033 Uiso 1 1 calc R . .
C26 C 0.31418(18) 0.38930(16) 0.21755(5) 0.0233(4) Uani 1 1 d . . .
C121 C 0.68185(18) 0.91694(17) 0.10949(5) 0.0255(4) Uani 1 1 d . . .
H12A H 0.6153 0.8957 0.1325 0.031 Uiso 1 1 calc R . .
C122 C 0.6994(2) 1.07528(19) 0.10721(6) 0.0371(5) Uani 1 1 d . . .
H12E H 0.6026 1.1178 0.1008 0.056 Uiso 1 1 calc R . .
H12F H 0.7691 1.0988 0.0860 0.056 Uiso 1 1 calc R . .
H12G H 0.7376 1.1104 0.1334 0.056 Uiso 1 1 calc R . .
C123 C 0.8324(2) 0.8495(2) 0.11901(6) 0.0393(5) Uani 1 1 d . . .
H12B H 0.8197 0.7487 0.1216 0.059 Uiso 1 1 calc R . .
H12C H 0.8739 0.8872 0.1445 0.059 Uiso 1 1 calc R . .
H12D H 0.9002 0.8692 0.0970 0.059 Uiso 1 1 calc R . .
C161 C 0.25154(19) 0.67340(18) 0.03292(5) 0.0292(4) Uani 1 1 d . . .
H16A H 0.2344 0.6354 0.0606 0.035 Uiso 1 1 calc R . .
C162 C 0.2430(2) 0.5522(2) 0.00306(6) 0.0373(5) Uani 1 1 d . . .
H16B H 0.3267 0.4890 0.0084 0.056 Uiso 1 1 calc R . .
H16C H 0.2475 0.5877 -0.0248 0.056 Uiso 1 1 calc R . .
H16D H 0.1494 0.5019 0.0063 0.056 Uiso 1 1 calc R . .
C163 C 0.1275(2) 0.7773(2) 0.02307(7) 0.0468(5) Uani 1 1 d . . .
H16E H 0.1313 0.8531 0.0430 0.070 Uiso 1 1 calc R . .
H16F H 0.0311 0.7304 0.0241 0.070 Uiso 1 1 calc R . .
H16G H 0.1406 0.8153 -0.0042 0.070 Uiso 1 1 calc R . .
C221 C 0.04733(18) 0.42757(17) 0.12442(5) 0.0289(4) Uani 1 1 d . . .
H22A H 0.0919 0.5198 0.1179 0.035 Uiso 1 1 calc R . .
C222 C -0.1186(2) 0.4496(2) 0.13089(7) 0.0414(5) Uani 1 1 d . . .
H22E H -0.1318 0.5107 0.1543 0.062 Uiso 1 1 calc R . .
H22F H -0.1661 0.3598 0.1359 0.062 Uiso 1 1 calc R . .
H22G H -0.1643 0.4924 0.1066 0.062 Uiso 1 1 calc R . .
C223 C 0.0683(2) 0.3321(2) 0.08795(5) 0.0358(4) Uani 1 1 d . . .
H22B H 0.1747 0.3183 0.0838 0.054 Uiso 1 1 calc R . .
H22C H 0.0225 0.3746 0.0636 0.054 Uiso 1 1 calc R . .
H22D H 0.0213 0.2421 0.0930 0.054 Uiso 1 1 calc R . .
C261 C 0.44146(19) 0.46419(17) 0.23958(5) 0.0277(4) Uani 1 1 d . . .
H26A H 0.4505 0.5589 0.2274 0.033 Uiso 1 1 calc R . .
C262 C 0.4129(2) 0.4818(2) 0.28482(5) 0.0414(5) Uani 1 1 d . . .
H26B H 0.3180 0.5299 0.2882 0.062 Uiso 1 1 calc R . .
H26C H 0.4933 0.5366 0.2975 0.062 Uiso 1 1 calc R . .
H26D H 0.4089 0.3903 0.2978 0.062 Uiso 1 1 calc R . .
C263 C 0.5879(2) 0.38714(18) 0.23348(6) 0.0350(4) Uani 1 1 d . . .
H26E H 0.6060 0.3793 0.2044 0.053 Uiso 1 1 calc R . .
H26F H 0.5819 0.2940 0.2454 0.053 Uiso 1 1 calc R . .
H26G H 0.6695 0.4387 0.2468 0.053 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
Al1 F1 1.6793(10) . ?
Al1 N2 1.8848(14) . ?
Al1 N1 1.8966(13) . ?
Al1 C6 1.9441(17) . ?
N1 C1 1.333(2) . ?
N1 C11 1.453(2) . ?
C1 C2 1.405(2) . ?
C1 C4 1.503(2) . ?
N2 C3 1.342(2) . ?
N2 C21 1.454(2) . ?
C2 C3 1.395(2) . ?
C3 C5 1.506(2) . ?
C11 C12 1.406(2) . ?
C11 C16 1.407(2) . ?
C12 C13 1.398(2) . ?
C12 C121 1.517(2) . ?
C13 C14 1.376(2) . ?
C14 C15 1.379(3) . ?
C15 C16 1.392(2) . ?
C16 C161 1.523(2) . ?
C21 C22 1.406(2) . ?
C21 C26 1.406(2) . ?
C22 C23 1.397(2) . ?
C22 C221 1.518(2) . ?
C23 C24 1.382(2) . ?
C24 C25 1.382(2) . ?
C25 C26 1.398(2) . ?
C26 C261 1.521(2) . ?
C121 C123 1.527(2) . ?
C121 C122 1.534(2) . ?
C161 C162 1.527(3) . ?
C161 C163 1.527(3) . ?
C221 C223 1.529(3) . ?
C221 C222 1.530(3) . ?
C261 C262 1.529(2) . ?
C261 C263 1.530(3) . ?
