#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300666.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_4300666
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 Cl N2'
_chemical_formula_weight         495.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.620(3)
_cell_length_b                   19.323(4)
_cell_length_c                   13.305(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2883.4(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.141
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300666
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'
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 0.86545(5) 0.08461(3) 0.20476(5) 0.01861(16) Uani 1 1 d D . .
Cl1 Cl 0.83758(10) -0.02566(3) 0.20330(8) 0.0287(2) Uani 0.892(3) 1 d PD A 1
C6 C 0.7749(11) 0.1297(6) 0.0634(6) 0.0364(9) Uani 0.892(3) 1 d PD A 1
H6A H 0.7330 0.1694 0.0742 0.055 Uiso 0.892(3) 1 calc PR A 1
H6B H 0.7167 0.0972 0.0100 0.055 Uiso 0.892(3) 1 calc PR A 1
H6C H 0.8284 0.1456 0.0333 0.055 Uiso 0.892(3) 1 calc PR A 1
C6A C 0.840(4) -0.0112(10) 0.213(3) 0.0287(2) Uani 0.108(3) 1 d PD A 2
H6AA H 0.7561 -0.0223 0.1627 0.043 Uiso 0.108(3) 1 calc PR A 2
H6AB H 0.8580 -0.0233 0.2912 0.043 Uiso 0.108(3) 1 calc PR A 2
H6AC H 0.8915 -0.0376 0.1906 0.043 Uiso 0.108(3) 1 calc PR A 2
Cl1A Cl 0.768(2) 0.1327(12) 0.0459(13) 0.0364(9) Uani 0.108(3) 1 d PD A 2
C5 C 0.89053(18) 0.11998(11) 0.52540(17) 0.0276(5) Uani 1 1 d . A .
H5A H 0.8192 0.0928 0.5104 0.041 Uiso 1 1 calc R . .
H5B H 0.8748 0.1691 0.5316 0.041 Uiso 1 1 calc R . .
H5C H 0.9571 0.1044 0.5964 0.041 Uiso 1 1 calc R . .
N2 N 0.83894(13) 0.12139(8) 0.32273(13) 0.0187(4) Uani 1 1 d . A .
N1 N 1.03407(13) 0.09657(8) 0.27467(13) 0.0180(4) Uani 1 1 d . A .
C3 C 0.92192(17) 0.11024(9) 0.42993(16) 0.0216(4) Uani 1 1 d . . .
C2 C 1.03915(18) 0.09163(10) 0.45794(17) 0.0221(4) Uani 1 1 d . A .
H2A H 1.0883(19) 0.0839(11) 0.5343(19) 0.026 Uiso 1 1 d . . .
C1 C 1.09479(17) 0.09270(9) 0.38771(16) 0.0199(4) Uani 1 1 d . . .
C4 C 1.22898(17) 0.09078(11) 0.44547(17) 0.0256(5) Uani 1 1 d . A .
H4A H 1.2593 0.1251 0.4108 0.038 Uiso 1 1 calc R . .
H4B H 1.2560 0.0446 0.4373 0.038 Uiso 1 1 calc R . .
H4C H 1.2590 0.1014 0.5259 0.038 Uiso 1 1 calc R . .
C11 C 1.10000(16) 0.09990(10) 0.20924(16) 0.0187(4) Uani 1 1 d . . .
C12 C 1.15211(16) 0.03960(10) 0.19176(16) 0.0199(4) Uani 1 1 d . A .
C13 C 1.21440(17) 0.04528(10) 0.12852(16) 0.0227(4) Uani 1 1 d . . .
H13A H 1.2503 0.0052 0.1160 0.027 Uiso 1 1 calc R A .
C14 C 1.22502(17) 0.10768(11) 0.08383(17) 0.0253(5) Uani 1 1 d . A .
H14A H 1.2686 0.1104 0.0417 0.030 Uiso 1 1 calc R . .
C15 C 1.17235(17) 0.16611(10) 0.10039(17) 0.0241(5) Uani 1 1 d . . .
H15A H 1.1797 0.2089 0.0688 0.029 Uiso 1 1 calc R A .
C16 C 1.10844(16) 0.16378(10) 0.16267(16) 0.0205(4) Uani 1 1 d . A .
C161 C 1.05471(18) 0.22973(10) 0.18259(17) 0.0242(5) Uani 1 1 d . . .
H16A H 0.9841 0.2161 0.1933 0.029 Uiso 1 1 calc R A .
C162 C 1.1443(2) 0.26524(11) 0.29180(18) 0.0344(5) Uani 1 1 d . A .
H16B H 1.1623 0.2346 0.3563 0.052 Uiso 1 1 calc R . .
H16C H 1.1099 0.3085 0.3022 0.052 Uiso 1 1 calc R . .
H16D H 1.2178 0.2753 0.2867 0.052 Uiso 1 1 calc R . .
C163 C 1.01063(19) 0.27967(11) 0.08195(18) 0.0303(5) Uani 1 1 d . A .
H16E H 0.9564 0.2552 0.0128 0.045 Uiso 1 1 calc R . .
H16F H 1.0789 0.2974 0.0735 0.045 Uiso 1 1 calc R . .
H16G H 0.9684 0.3184 0.0951 0.045 Uiso 1 1 calc R . .
C121 C 1.14027(17) -0.03158(10) 0.23434(17) 0.0223(4) Uani 1 1 d . . .
H12A H 1.1005 -0.0261 0.2838 0.027 Uiso 1 1 calc R A .
C122 C 1.26150(19) -0.06664(11) 0.30361(18) 0.0301(5) Uani 1 1 d . A .
H12B H 1.3125 -0.0364 0.3665 0.045 Uiso 1 1 calc R . .
H12C H 1.2996 -0.0751 0.2551 0.045 Uiso 1 1 calc R . .
H12D H 1.2498 -0.1107 0.3335 0.045 Uiso 1 1 calc R . .
C123 C 1.06209(19) -0.07798(11) 0.13453(18) 0.0308(5) Uani 1 1 d . A .
H12E H 0.9853 -0.0552 0.0892 0.046 Uiso 1 1 calc R . .
H12F H 1.0488 -0.1222 0.1629 0.046 Uiso 1 1 calc R . .
H12G H 1.1021 -0.0862 0.0875 0.046 Uiso 1 1 calc R . .
C21 C 0.73342(17) 0.16056(10) 0.30507(15) 0.0202(4) Uani 1 1 d . . .
C26 C 0.62691(17) 0.12662(10) 0.28407(16) 0.0224(4) Uani 1 1 d . A .
C25 C 0.52961(18) 0.16695(10) 0.26950(17) 0.0266(5) Uani 1 1 d . . .
H25A H 0.4566 0.1449 0.2546 0.032 Uiso 1 1 calc R A .
C24 C 0.53649(19) 0.23826(11) 0.27621(18) 0.0302(5) Uani 1 1 d . A .
H24A H 0.4692 0.2647 0.2671 0.036 Uiso 1 1 calc R . .
C23 C 0.64166(18) 0.27097(10) 0.29620(17) 0.0270(5) Uani 1 1 d . . .
H23A H 0.6461 0.3200 0.3009 0.032 Uiso 1 1 calc R A .
C22 C 0.74160(17) 0.23319(10) 0.30961(16) 0.0223(5) Uani 1 1 d . A .
C221 C 0.85409(18) 0.27164(10) 0.32679(17) 0.0240(5) Uani 1 1 d . . .
H22A H 0.9135 0.2367 0.3290 0.029 Uiso 1 1 calc R A .
C222 C 0.8266(2) 0.32029(11) 0.22688(19) 0.0331(5) Uani 1 1 d . A .
H22B H 0.7922 0.2937 0.1563 0.050 Uiso 1 1 calc R . .
H22C H 0.9003 0.3427 0.2365 0.050 Uiso 1 1 calc R . .
H22D H 0.7696 0.3557 0.2239 0.050 Uiso 1 1 calc R . .
C223 C 0.9105(2) 0.31258(12) 0.43750(19) 0.0381(6) Uani 1 1 d . A .
H22E H 0.9260 0.2815 0.5009 0.057 Uiso 1 1 calc R . .
H22F H 0.8559 0.3494 0.4350 0.057 Uiso 1 1 calc R . .
H22G H 0.9857 0.3331 0.4474 0.057 Uiso 1 1 calc R . .
C261 C 0.61380(18) 0.04815(10) 0.27446(17) 0.0240(5) Uani 1 1 d . . .
H26A H 0.6954 0.0273 0.3073 0.029 Uiso 1 1 calc R A .
C262 C 0.54617(19) 0.02628(10) 0.14988(18) 0.0294(5) Uani 1 1 d . A .
H26B H 0.5870 0.0447 0.1083 0.044 Uiso 1 1 calc R . .
H26C H 0.4647 0.0445 0.1170 0.044 Uiso 1 1 calc R . .
H26D H 0.5436 -0.0243 0.1448 0.044 Uiso 1 1 calc R . .
C263 C 0.54975(19) 0.01985(11) 0.33994(19) 0.0307(5) Uani 1 1 d . A .
H26E H 0.5903 0.0364 0.4183 0.046 Uiso 1 1 calc R . .
H26F H 0.5512 -0.0309 0.3392 0.046 Uiso 1 1 calc R . .
H26G H 0.4669 0.0360 0.3042 0.046 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 N2 1.8874(16) . ?
Al1 C6A 1.893(18) . ?
Al1 C6 1.905(5) . ?
Al1 N1 1.9057(17) . ?
Al1 Cl1A 2.112(10) . ?
Al1 Cl1 2.1583(10) . ?
C5 C3 1.506(3) . ?
N2 C3 1.345(3) . ?
N2 C21 1.454(2) . ?
N1 C1 1.341(2) . ?
N1 C11 1.456(2) . ?
C3 C2 1.397(3) . ?
C2 C1 1.403(3) . ?
C1 C4 1.506(3) . ?
C11 C16 1.407(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.395(3) . ?
C12 C121 1.521(3) . ?
C13 C14 1.378(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.397(3) . ?
C16 C161 1.523(3) . ?
C161 C163 1.533(3) . ?
C161 C162 1.534(3) . ?
C121 C123 1.529(3) . ?
C121 C122 1.535(3) . ?
C21 C26 1.404(3) . ?
C21 C22 1.406(3) . ?
C26 C25 1.391(3) . ?
C26 C261 1.524(3) . ?
C25 C24 1.381(3) . ?
C24 C23 1.381(3) . ?
C23 C22 1.396(3) . ?
C22 C221 1.524(3) . ?
C221 C223 1.530(3) . ?
C221 C222 1.532(3) . ?
C261 C262 1.535(3) . ?
C261 C263 1.535(3) . ?
