#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101136.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_4101136
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C36 H46 Al Br N2 O2'
_chemical_formula_weight         645.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.427(2)
_cell_angle_beta                 95.630(2)
_cell_angle_gamma                110.941(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7690(3)
_cell_length_b                   12.4573(5)
_cell_length_c                   13.6139(5)
_cell_measurement_temperature    90.0(2)
_cell_volume                     1691.58(10)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.268
_cod_database_code               4101136
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
Al1 Al 0.74976(12) 0.92486(10) 0.37666(9) 0.0179(3) Uani 1 1 d . . .
N1 N 0.7231(3) 1.0209(3) 0.4881(3) 0.0189(8) Uani 1 1 d . . .
N2 N 0.8513(3) 0.8838(3) 0.4899(3) 0.0186(8) Uani 1 1 d . . .
O1 O 0.7578(3) 1.0379(2) 0.2994(2) 0.0213(7) Uani 1 1 d . . .
O2 O 0.8281(3) 0.8649(2) 0.2916(2) 0.0211(7) Uani 1 1 d . . .
Br1 Br 0.53153(4) 0.78561(4) 0.35588(4) 0.02487(19) Uani 1 1 d . . .
C1 C 0.6998(4) 1.1160(4) 0.2985(3) 0.0198(9) Uani 1 1 d . . .
C2 C 0.6858(4) 1.1711(4) 0.2112(3) 0.0222(10) Uani 1 1 d . . .
C3 C 0.7298(5) 1.1366(4) 0.1145(3) 0.0254(10) Uani 1 1 d . . .
C4 C 0.8797(5) 1.1564(4) 0.1280(3) 0.0271(11) Uani 1 1 d . . .
H4A H 0.9038 1.1274 0.0675 0.041 Uiso 1 1 calc R . .
H4B H 0.8993 1.1153 0.1838 0.041 Uiso 1 1 calc R . .
H4C H 0.9319 1.2391 0.1414 0.041 Uiso 1 1 calc R . .
C5 C 0.6478(5) 1.0081(4) 0.0845(4) 0.0294(11) Uani 1 1 d . . .
H5A H 0.5520 0.9951 0.0790 0.044 Uiso 1 1 calc R . .
H5B H 0.6689 0.9612 0.1348 0.044 Uiso 1 1 calc R . .
H5C H 0.6702 0.9861 0.0205 0.044 Uiso 1 1 calc R . .
C6 C 0.7059(6) 1.2064(4) 0.0292(4) 0.0346(12) Uani 1 1 d . . .
H6A H 0.7564 1.2887 0.0472 0.052 Uiso 1 1 calc R . .
H6B H 0.6102 1.1931 0.0166 0.052 Uiso 1 1 calc R . .
H6C H 0.7359 1.1821 -0.0307 0.052 Uiso 1 1 calc R . .
C7 C 0.6275(4) 1.2541(4) 0.2163(3) 0.0214(10) Uani 1 1 d . . .
H7 H 0.6185 1.2914 0.1581 0.026 Uiso 1 1 calc R . .
C8 C 0.5808(4) 1.2871(4) 0.3013(3) 0.0212(10) Uani 1 1 d . . .
C9 C 0.5288(4) 1.3858(4) 0.3012(4) 0.0236(10) Uani 1 1 d . . .
C10 C 0.4407(5) 1.3804(5) 0.2034(4) 0.0351(12) Uani 1 1 d . . .
H10A H 0.4929 1.3839 0.1477 0.053 Uiso 1 1 calc R . .
H10B H 0.4104 1.4458 0.2047 0.053 Uiso 1 1 calc R . .
H10C H 0.3628 1.3081 0.1955 0.053 Uiso 1 1 calc R . .
C11 C 0.4468(5) 1.3856(4) 0.3861(4) 0.0311(11) Uani 1 1 d . . .
H11A H 0.3693 1.3132 0.3804 0.047 Uiso 1 1 calc R . .
H11B H 0.4158 1.4506 0.3832 0.047 Uiso 1 1 calc R . .
H11C H 0.5024 1.3930 0.4493 0.047 Uiso 1 1 calc R . .
C12 C 0.6499(5) 1.4994(4) 0.3122(5) 0.0356(13) Uani 1 1 d . . .
H12A H 0.7078 1.5031 0.3735 0.053 Uiso 1 1 calc R . .
H12B H 0.6190 1.5644 0.3148 0.053 Uiso 1 1 calc R . .
H12C H 0.7004 1.5033 0.2555 0.053 Uiso 1 1 calc R . .
C13 C 0.5928(4) 1.2313(4) 0.3841(3) 0.0210(10) Uani 1 1 d . . .
H13 H 0.5606 1.2498 0.4426 0.025 Uiso 1 1 calc R . .
C14 C 0.6524(4) 1.1465(4) 0.3845(3) 0.0191(9) Uani 1 1 d . . .
C15 C 0.6733(4) 1.1011(3) 0.4765(3) 0.0156(9) Uani 1 1 d . . .
H15 H 0.6490 1.1317 0.5336 0.019 Uiso 1 1 calc R . .
C16 C 0.7521(4) 0.9895(4) 0.5845(3) 0.0196(9) Uani 1 1 d . . .
C17 C 0.7154(4) 1.0227(4) 0.6719(4) 0.0251(10) Uani 1 1 d . . .
H17 H 0.6622 1.0693 0.6708 0.030 Uiso 1 1 calc R . .
C18 C 0.7556(5) 0.9885(4) 0.7605(3) 0.0255(10) Uani 1 1 d . . .
H18 H 0.7309 1.0119 0.8206 0.031 Uiso 1 1 calc R . .
C19 C 0.8330(5) 0.9193(4) 0.7615(4) 0.0284(11) Uani 1 1 d . . .
H19 H 0.8611 0.8962 0.8228 0.034 Uiso 1 1 calc R . .
C20 C 0.8692(4) 0.8839(4) 0.6751(3) 0.0225(10) Uani 1 1 d . . .
H20 H 0.9222 0.8371 0.6770 0.027 Uiso 1 1 calc R . .
C21 C 0.8279(4) 0.9170(4) 0.5854(3) 0.0199(9) Uani 1 1 d . . .
C22 C 0.9256(4) 0.8209(4) 0.4803(3) 0.0207(10) Uani 1 1 d . . .
H22 H 0.9706 0.8076 0.5395 0.025 Uiso 1 1 calc R . .
C23 C 0.9452(4) 0.7710(4) 0.3908(3) 0.0201(9) Uani 1 1 d . . .
C24 C 0.8893(4) 0.7896(4) 0.2967(3) 0.0189(9) Uani 1 1 d . . .
C25 C 0.9003(4) 0.7286(4) 0.2102(3) 0.0226(10) Uani 1 1 d . . .
C26 C 0.8355(5) 0.7399(4) 0.1079(4) 0.0266(10) Uani 1 1 d . . .
C27 C 0.8991(5) 0.8654(4) 0.0805(4) 0.0303(11) Uani 1 1 d . . .
H27A H 0.8865 0.9179 0.1309 0.045 Uiso 1 1 calc R . .
H27B H 0.8562 0.8735 0.0159 0.045 Uiso 1 1 calc R . .
H27C H 0.9951 0.8843 0.0775 0.045 Uiso 1 1 calc R . .
C28 C 0.6830(5) 0.7071(4) 0.1072(4) 0.0289(11) Uani 1 1 d . . .
H28A H 0.6421 0.6255 0.1189 0.043 Uiso 1 1 calc R . .
H28B H 0.6443 0.7204 0.0427 0.043 Uiso 1 1 calc R . .
H28C H 0.6658 0.7546 0.1595 0.043 Uiso 1 1 calc R . .
C29 C 0.8557(5) 0.6601(4) 0.0256(4) 0.0304(11) Uani 1 1 d . . .
H29A H 0.9515 0.6752 0.0260 0.046 Uiso 1 1 calc R . .
H29B H 0.8193 0.6751 -0.0390 0.046 Uiso 1 1 calc R . .
H29C H 0.8091 0.5793 0.0377 0.046 Uiso 1 1 calc R . .
C30 C 0.9691(4) 0.6539(4) 0.2229(4) 0.0240(10) Uani 1 1 d . . .
H30 H 0.9763 0.6118 0.1653 0.029 Uiso 1 1 calc R . .
C31 C 1.0296(4) 0.6349(4) 0.3146(3) 0.0217(10) Uani 1 1 d . . .
C32 C 1.0936(4) 0.5433(4) 0.3181(4) 0.0304(11) Uani 1 1 d . . .
C33 C 0.9798(5) 0.4233(4) 0.3012(4) 0.0385(13) Uani 1 1 d . . .
H33A H 0.9198 0.4151 0.3524 0.058 Uiso 1 1 calc R . .
H33B H 1.0184 0.3630 0.3047 0.058 Uiso 1 1 calc R . .
H33C H 0.9291 0.4157 0.2358 0.058 Uiso 1 1 calc R . .
C34 C 1.1858(5) 0.5561(6) 0.2377(5) 0.0450(14) Uani 1 1 d . . .
H34A H 1.1323 0.5369 0.1725 0.068 Uiso 1 1 calc R . .
H34B H 1.2350 0.5039 0.2470 0.068 Uiso 1 1 calc R . .
H34C H 1.2495 0.6359 0.2420 0.068 Uiso 1 1 calc R . .
C35 C 1.1746(5) 0.5491(4) 0.4184(4) 0.0349(12) Uani 1 1 d . . .
H35A H 1.2440 0.6261 0.4329 0.052 Uiso 1 1 calc R . .
H35B H 1.2167 0.4912 0.4163 0.052 Uiso 1 1 calc R . .
H35C H 1.1149 0.5337 0.4702 0.052 Uiso 1 1 calc R . .
C36 C 1.0163(4) 0.6952(4) 0.3971(4) 0.0230(10) Uani 1 1 d . . .
H36 H 1.0559 0.6857 0.4601 0.028 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 O1 1.776(3) . ?
Al1 O2 1.783(3) . ?
Al1 N2 1.992(4) . ?
Al1 N1 1.998(4) . ?
Al1 Br1 2.3508(12) . ?
N1 C15 1.300(6) . ?
N1 C16 1.423(6) . ?
N2 C22 1.317(6) . ?
N2 C21 1.420(6) . ?
O1 C1 1.331(5) . ?
O2 C24 1.326(5) . ?
C1 C14 1.412(6) . ?
C1 C2 1.420(6) . ?
C2 C7 1.391(6) . ?
C2 C3 1.537(6) . ?
C3 C4 1.535(7) . ?
C3 C6 1.537(7) . ?
C3 C5 1.540(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.407(7) . ?
C7 H7 0.9500 . ?
C8 C13 1.369(6) . ?
C8 C9 1.523(6) . ?
C9 C11 1.521(7) . ?
C9 C12 1.533(6) . ?
C9 C10 1.542(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.418(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.427(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(6) . ?
C16 C21 1.417(6) . ?
C17 C18 1.377(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.413(6) . ?
C22 H22 0.9500 . ?
C23 C36 1.413(6) . ?
C23 C24 1.425(6) . ?
C24 C25 1.413(6) . ?
C25 C30 1.388(7) . ?
C25 C26 1.530(7) . ?
C26 C28 1.543(6) . ?
C26 C27 1.545(7) . ?
C26 C29 1.549(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.419(7) . ?
C30 H30 0.9500 . ?
C31 C36 1.372(7) . ?
C31 C32 1.530(6) . ?
C32 C34 1.525(8) . ?
C32 C35 1.530(7) . ?
C32 C33 1.548(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
