#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300671.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_4300671
_journal_name_full  'Inorganic Chemistry'
_journal_year      2006
loop_
_publ_author_name
'Singh, Sanjay'
'Ahn, Hans-J\"urgen'
'Stasch, Andreas'
'Jancik, Vojtech'
'Roesky, Herbert W.'
'Pal, Aritra'
'Biadene, Mariana'
'Herbst-Irmer, Regine'
'Noltemeyer, Mathias'
'Schmidt, Hans-Georg'
_chemical_formula_sum   'C29 H41 Al F2 N2'
_chemical_formula_weight  482.62
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  12.474(3)
_cell_length_b  15.853(3)
_cell_length_c  14.196(3)
_cell_angle_alpha  90.00
_cell_angle_beta  104.39(3)
_cell_angle_gamma  90.00
_cell_volume  2719.2(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  103(2)
_exptl_crystal_density_diffrn  1.179
_diffrn_ambient_temperature  103(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 0.84997(4) 0.10575(3) 0.24437(3) 0.02789(16) Uani 1 1 d . . .
N1 N 0.80480(10) 0.17873(8) 0.33010(9) 0.0226(3) Uani 1 1 d . . .
F1 F 0.75383(10) 0.03513(6) 0.19747(8) 0.0504(3) Uani 1 1 d . . .
C1 C 0.79540(12) 0.26257(9) 0.31617(11) 0.0230(3) Uani 1 1 d . . .
N2 N 0.87205(10) 0.18411(8) 0.15296(9) 0.0223(3) Uani 1 1 d . . .
F2 F 0.96492(10) 0.05442(7) 0.29479(8) 0.0514(3) Uani 1 1 d . . .
C2 C 0.82011(13) 0.30330(10) 0.23675(11) 0.0238(4) Uani 1 1 d . . .
H2A H 0.8089(13) 0.3620(12) 0.2348(12) 0.029 Uiso 1 1 d . . .
C3 C 0.85634(12) 0.26763(9) 0.16035(11) 0.0227(3) Uani 1 1 d . . .
C4 C 0.75721(14) 0.31602(10) 0.38859(12) 0.0300(4) Uani 1 1 d . . .
H4A H 0.6874 0.2936 0.3980 0.045 Uiso 1 1 calc R . .
H4B H 0.7460 0.3741 0.3644 0.045 Uiso 1 1 calc R . .
H4C H 0.8133 0.3153 0.4507 0.045 Uiso 1 1 calc R . .
C5 C 0.87914(14) 0.32540(10) 0.08387(12) 0.0282(4) Uani 1 1 d . . .
H5A H 0.8370 0.3065 0.0196 0.042 Uiso 1 1 calc R . .
H5B H 0.9584 0.3244 0.0865 0.042 Uiso 1 1 calc R . .
H5C H 0.8569 0.3830 0.0956 0.042 Uiso 1 1 calc R . .
C11 C 0.77851(12) 0.14007(9) 0.41486(11) 0.0218(3) Uani 1 1 d . . .
C12 C 0.67170(13) 0.10775(9) 0.40621(11) 0.0230(3) Uani 1 1 d . . .
C13 C 0.65277(13) 0.06196(9) 0.48422(12) 0.0261(4) Uani 1 1 d . . .
H13A H 0.5812 0.0393 0.4798 0.031 Uiso 1 1 calc R . .
C14 C 0.73546(13) 0.04864(9) 0.56781(12) 0.0271(4) Uani 1 1 d . . .
H14A H 0.7213 0.0154 0.6191 0.033 Uiso 1 1 calc R . .
C15 C 0.83843(13) 0.08362(10) 0.57654(11) 0.0265(4) Uani 1 1 d . . .
H15A H 0.8943 0.0756 0.6350 0.032 Uiso 1 1 calc R . .
C16 C 0.86249(13) 0.13067(9) 0.50117(11) 0.0237(4) Uani 1 1 d . . .
C21 C 0.91091(12) 0.15281(9) 0.07089(11) 0.0220(3) Uani 1 1 d . . .
C22 C 1.02493(12) 0.14461(9) 0.08037(11) 0.0229(3) Uani 1 1 d . . .
C23 C 1.05908(13) 0.10966(9) 0.00242(11) 0.0253(4) Uani 1 1 d . . .
H23A H 1.1359 0.1014 0.0081 0.030 Uiso 1 1 calc R . .
C24 C 0.98413(14) 0.08672(9) -0.08280(12) 0.0272(4) Uani 1 1 d . . .
H24A H 1.0094 0.0636 -0.1352 0.033 Uiso 1 1 calc R . .
C25 C 0.87289(14) 0.09746(9) -0.09142(11) 0.0265(4) Uani 1 1 d . . .
H25A H 0.8219 0.0830 -0.1509 0.032 Uiso 1 1 calc R . .
C26 C 0.83285(13) 0.12912(9) -0.01494(11) 0.0242(4) Uani 1 1 d . . .
C121 C 0.57618(13) 0.12434(10) 0.31833(12) 0.0275(4) Uani 1 1 d . . .
H12A H 0.6052 0.1579 0.2703 0.033 Uiso 1 1 calc R . .
C122 C 0.52554(15) 0.04313(12) 0.26828(14) 0.0410(5) Uani 1 1 d . . .
H12B H 0.5829 0.0102 0.2488 0.062 Uiso 1 1 calc R . .
H12C H 0.4667 0.0572 0.2106 0.062 Uiso 1 1 calc R . .
H12D H 0.4945 0.0099 0.3134 0.062 Uiso 1 1 calc R . .
C123 C 0.48617(14) 0.17672(11) 0.34752(13) 0.0339(4) Uani 1 1 d . . .
H12E H 0.5193 0.2279 0.3814 0.051 Uiso 1 1 calc R . .
H12F H 0.4525 0.1433 0.3907 0.051 Uiso 1 1 calc R . .
H12G H 0.4293 0.1924 0.2891 0.051 Uiso 1 1 calc R . .
C161 C 0.97593(13) 0.17107(10) 0.51575(12) 0.0286(4) Uani 1 1 d . . .
H16A H 0.9761 0.2048 0.4563 0.034 Uiso 1 1 calc R . .
C162 C 1.06797(14) 0.10556(12) 0.52887(14) 0.0400(5) Uani 1 1 d . . .
H16B H 1.0552 0.0696 0.4710 0.060 Uiso 1 1 calc R . .
H16C H 1.0684 0.0708 0.5860 0.060 Uiso 1 1 calc R . .
H16D H 1.1395 0.1342 0.5380 0.060 Uiso 1 1 calc R . .
C163 C 0.99995(15) 0.23140(12) 0.60303(13) 0.0383(4) Uani 1 1 d . . .
H16E H 0.9403 0.2731 0.5948 0.057 Uiso 1 1 calc R . .
H16F H 1.0703 0.2604 0.6072 0.057 Uiso 1 1 calc R . .
H16G H 1.0045 0.1993 0.6629 0.057 Uiso 1 1 calc R . .
C221 C 1.11133(13) 0.17435(10) 0.16995(11) 0.0260(4) Uani 1 1 d . . .
H22A H 1.0715 0.2010 0.2154 0.031 Uiso 1 1 calc R . .
C222 C 1.18724(14) 0.24111(11) 0.14287(13) 0.0338(4) Uani 1 1 d . . .
H22B H 1.1423 0.2871 0.1073 0.051 Uiso 1 1 calc R . .
H22C H 1.2310 0.2155 0.1018 0.051 Uiso 1 1 calc R . .
H22D H 1.2370 0.2634 0.2022 0.051 Uiso 1 1 calc R . .
C223 C 1.18054(14) 0.10164(10) 0.22367(13) 0.0345(4) Uani 1 1 d . . .
H22E H 1.1316 0.0592 0.2410 0.052 Uiso 1 1 calc R . .
H22F H 1.2314 0.1230 0.2829 0.052 Uiso 1 1 calc R . .
H22G H 1.2231 0.0760 0.1816 0.052 Uiso 1 1 calc R . .
C261 C 0.70886(13) 0.13638(11) -0.02664(12) 0.0307(4) Uani 1 1 d . . .
H26A H 0.6965 0.1647 0.0327 0.037 Uiso 1 1 calc R . .
C262 C 0.65304(16) 0.18953(13) -0.11475(13) 0.0434(5) Uani 1 1 d . . .
H26B H 0.6871 0.2456 -0.1091 0.065 Uiso 1 1 calc R . .
H26C H 0.5740 0.1950 -0.1177 0.065 Uiso 1 1 calc R . .
H26D H 0.6621 0.1621 -0.1741 0.065 Uiso 1 1 calc R . .
C263 C 0.65536(15) 0.04890(12) -0.03414(15) 0.0445(5) Uani 1 1 d . . .
H26E H 0.6886 0.0163 0.0245 0.067 Uiso 1 1 calc R . .
H26F H 0.6675 0.0195 -0.0913 0.067 Uiso 1 1 calc R . .
H26G H 0.5757 0.0549 -0.0404 0.067 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0415(3) 0.0175(3) 0.0294(3) 0.00186(19) 0.0177(2) 0.0034(2)
N1 0.0242(7) 0.0193(7) 0.0250(7) 0.0016(5) 0.0075(5) 0.0000(5)
F1 0.0830(9) 0.0298(6) 0.0495(7) -0.0143(5) 0.0374(6) -0.0236(5)
C1 0.0217(8) 0.0193(8) 0.0272(9) -0.0011(6) 0.0047(7) -0.0009(6)
N2 0.0249(7) 0.0185(7) 0.0241(7) -0.0017(5) 0.0071(5) 0.0014(5)
F2 0.0688(8) 0.0484(7) 0.0474(6) 0.0234(5) 0.0341(6) 0.0363(6)
C2 0.0254(8) 0.0161(8) 0.0299(9) 0.0004(7) 0.0069(7) 0.0007(6)
C3 0.0210(8) 0.0205(8) 0.0257(8) -0.0007(6) 0.0041(6) -0.0002(6)
C4 0.0387(10) 0.0216(8) 0.0331(9) -0.0012(7) 0.0152(8) 0.0014(7)
C5 0.0351(9) 0.0205(8) 0.0314(9) 0.0027(7) 0.0124(7) 0.0019(7)
C11 0.0272(8) 0.0155(8) 0.0247(8) 0.0000(6) 0.0103(7) 0.0022(6)
C12 0.0260(8) 0.0160(8) 0.0271(9) -0.0023(6) 0.0068(7) 0.0000(6)
C13 0.0263(9) 0.0200(8) 0.0339(9) -0.0004(7) 0.0112(7) -0.0019(7)
C14 0.0333(9) 0.0211(8) 0.0292(9) 0.0047(7) 0.0119(7) 0.0031(7)
C15 0.0282(9) 0.0248(8) 0.0261(9) 0.0022(7) 0.0057(7) 0.0042(7)
C16 0.0261(9) 0.0200(8) 0.0255(9) -0.0016(6) 0.0077(7) 0.0030(6)
C21 0.0280(9) 0.0159(8) 0.0238(8) 0.0022(6) 0.0095(7) 0.0008(6)
C22 0.0278(9) 0.0158(8) 0.0260(8) 0.0039(6) 0.0084(7) 0.0004(6)
C23 0.0279(9) 0.0187(8) 0.0321(9) 0.0036(7) 0.0129(7) 0.0005(6)
C24 0.0382(10) 0.0192(8) 0.0280(9) 0.0009(7) 0.0153(7) 0.0007(7)
C25 0.0343(9) 0.0208(8) 0.0243(8) -0.0007(6) 0.0071(7) -0.0008(7)
C26 0.0286(9) 0.0180(8) 0.0262(9) 0.0019(6) 0.0071(7) 0.0003(6)
C121 0.0258(9) 0.0289(9) 0.0274(9) 0.0006(7) 0.0057(7) -0.0023(7)
C122 0.0377(11) 0.0399(11) 0.0407(11) -0.0102(8) 0.0008(8) -0.0007(8)
C123 0.0283(9) 0.0328(9) 0.0382(10) 0.0004(8) 0.0041(8) 0.0030(7)
C161 0.0252(9) 0.0297(9) 0.0310(9) 0.0011(7) 0.0071(7) -0.0021(7)
C162 0.0270(10) 0.0394(11) 0.0527(12) -0.0017(9) 0.0080(8) 0.0008(8)
C163 0.0335(10) 0.0396(10) 0.0418(11) -0.0093(8) 0.0094(8) -0.0089(8)
C221 0.0260(9) 0.0241(8) 0.0283(9) 0.0003(7) 0.0075(7) -0.0007(7)
C222 0.0324(9) 0.0303(9) 0.0379(10) 0.0013(7) 0.0074(8) -0.0061(7)
C223 0.0324(10) 0.0281(9) 0.0391(10) 0.0039(7) 0.0012(8) -0.0017(7)
C261 0.0266(9) 0.0353(9) 0.0291(9) -0.0059(7) 0.0052(7) 0.0020(7)
C262 0.0373(11) 0.0511(12) 0.0385(11) 0.0009(9) 0.0030(8) 0.0121(9)
C263 0.0311(10) 0.0491(12) 0.0522(12) -0.0061(9) 0.0083(9) -0.0104(8)
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 F2 1.6494(12) . ?
Al1 F1 1.6548(12) . ?
Al1 N1 1.8649(13) . ?
Al1 N2 1.8656(13) . ?
N1 C1 1.344(2) . ?
N1 C11 1.4585(19) . ?
C1 C2 1.399(2) . ?
C1 C4 1.498(2) . ?
N2 C3 1.346(2) . ?
N2 C21 1.4558(19) . ?
C2 C3 1.394(2) . ?
C3 C5 1.501(2) . ?
C11 C12 1.404(2) . ?
C11 C16 1.408(2) . ?
C12 C13 1.392(2) . ?
C12 C121 1.519(2) . ?
C13 C14 1.381(2) . ?
C14 C15 1.376(2) . ?
C15 C16 1.397(2) . ?
C16 C161 1.520(2) . ?
C21 C22 1.401(2) . ?
C21 C26 1.409(2) . ?
C22 C23 1.395(2) . ?
C22 C221 1.523(2) . ?
C23 C24 1.381(2) . ?
C24 C25 1.373(2) . ?
C25 C26 1.396(2) . ?
C26 C261 1.518(2) . ?
C121 C122 1.529(2) . ?
C121 C123 1.534(2) . ?
C161 C162 1.525(2) . ?
C161 C163 1.535(2) . ?
C221 C223 1.526(2) . ?
C221 C222 1.531(2) . ?
C261 C262 1.525(2) . ?
C261 C263 1.531(3) . ?