#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061721.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_4061721
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C62 H76 Al2 N2 O3'
_chemical_formula_weight         951.21
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.301(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2369(9)
_cell_length_b                   12.5527(11)
_cell_length_c                   21.4906(19)
_cell_measurement_temperature    137(2)
_cell_volume                     2717.0(4)
_diffrn_ambient_temperature      137(2)
_exptl_crystal_density_diffrn    1.163
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061721
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.79721(13) -0.59430(11) -0.34874(7) 0.0266(3) Uani 1 1 d . . .
Al2 Al -0.61760(15) -0.97752(12) -0.16607(7) 0.0322(3) Uani 1 1 d . . .
O1 O -0.8514(3) -0.5570(2) -0.42733(15) 0.0290(7) Uani 1 1 d . . .
O2 O -0.5750(3) -0.7863(3) -0.27699(15) 0.0257(7) Uani 1 1 d . . .
O3 O -0.5242(4) -1.0171(3) -0.09323(16) 0.0429(9) Uani 1 1 d . . .
N1 N -0.7854(3) -0.7491(3) -0.38482(18) 0.0257(9) Uani 1 1 d . . .
N2 N -0.5450(4) -0.8243(3) -0.14212(18) 0.0285(9) Uani 1 1 d . . .
C1 C -0.6476(4) -0.7578(3) -0.3919(2) 0.0235(10) Uani 1 1 d . . .
C2 C -0.5998(4) -0.7444(4) -0.4477(2) 0.0272(10) Uani 1 1 d . . .
H2 H -0.6617 -0.7383 -0.4861 0.033 Uiso 1 1 calc R . .
C3 C -0.4647(4) -0.7394(4) -0.4500(2) 0.0321(11) Uani 1 1 d . . .
H3 H -0.4371 -0.7312 -0.4896 0.038 Uiso 1 1 calc R . .
C4 C -0.3691(4) -0.7463(4) -0.3946(3) 0.0343(12) Uani 1 1 d . . .
H4 H -0.2771 -0.7378 -0.3953 0.041 Uiso 1 1 calc R . .
C5 C -0.4141(4) -0.7658(4) -0.3394(2) 0.0270(10) Uani 1 1 d . . .
C6 C -0.5495(4) -0.7712(3) -0.3381(2) 0.0249(10) Uani 1 1 d . . .
C7 C -0.4508(4) -0.7894(4) -0.2384(2) 0.0297(11) Uani 1 1 d . . .
C8 C -0.3496(4) -0.7774(4) -0.2730(2) 0.0297(11) Uani 1 1 d . . .
C9 C -0.2174(4) -0.7820(5) -0.2415(3) 0.0391(13) Uani 1 1 d . . .
H9 H -0.1457 -0.7738 -0.2638 0.047 Uiso 1 1 calc R . .
C10 C -0.1953(4) -0.7987(5) -0.1775(3) 0.0401(13) Uani 1 1 d . . .
H10 H -0.1064 -0.8000 -0.1551 0.048 Uiso 1 1 calc R . .
C11 C -0.2981(4) -0.8137(4) -0.1442(2) 0.0325(11) Uani 1 1 d . . .
H11 H -0.2770 -0.8285 -0.1002 0.039 Uiso 1 1 calc R . .
C12 C -0.4316(4) -0.8079(4) -0.1731(2) 0.0283(11) Uani 1 1 d . . .
C13 C -0.8253(4) -0.8409(4) -0.3447(2) 0.0296(11) Uani 1 1 d . . .
H13A H -0.7575 -0.8979 -0.3397 0.041 Uiso 1 1 calc R . .
H13B H -0.8350 -0.8149 -0.3022 0.041 Uiso 1 1 calc R . .
C14 C -0.9579(4) -0.8822(4) -0.3806(2) 0.0322(11) Uani 1 1 d . . .
H14A H -0.9450 -0.9468 -0.4051 0.045 Uiso 1 1 calc R . .
H14B H -1.0190 -0.8992 -0.3511 0.045 Uiso 1 1 calc R . .
C15 C -1.0112(4) -0.7917(4) -0.4239(2) 0.0286(10) Uani 1 1 d . . .
H15A H -1.0543 -0.7373 -0.4010 0.040 Uiso 1 1 calc R . .
H15B H -1.0763 -0.8178 -0.4604 0.040 Uiso 1 1 calc R . .
C16 C -0.8893(4) -0.7464(3) -0.4454(2) 0.0230(10) Uani 1 1 d . . .
H16 H -0.8614 -0.7956 -0.4772 0.032 Uiso 1 1 calc R . .
C17 C -0.6467(5) -0.7335(4) -0.1602(2) 0.0308(11) Uani 1 1 d . . .
H17A H -0.6081 -0.6759 -0.1826 0.043 Uiso 1 1 calc R . .
H17B H -0.7275 -0.7606 -0.1880 0.043 Uiso 1 1 calc R . .
C18 C -0.6803(5) -0.6922(4) -0.0978(2) 0.0416(13) Uani 1 1 d . . .
H18A H -0.6286 -0.6272 -0.0837 0.058 Uiso 1 1 calc R . .
H18B H -0.7761 -0.6756 -0.1025 0.058 Uiso 1 1 calc R . .
C19 C -0.6426(5) -0.7825(4) -0.0512(2) 0.0380(12) Uani 1 1 d . . .
H19A H -0.7137 -0.8369 -0.0555 0.053 Uiso 1 1 calc R . .
H19B H -0.6253 -0.7558 -0.0071 0.053 Uiso 1 1 calc R . .
C20 C -0.5168(5) -0.8281(4) -0.0694(2) 0.0317(11) Uani 1 1 d . . .
H20 H -0.4408 -0.7794 -0.0534 0.044 Uiso 1 1 calc R . .
C21 C -0.9063(4) -0.6297(4) -0.4743(2) 0.0283(11) Uani 1 1 d . . .
C22 C -0.4789(5) -0.9455(4) -0.0446(2) 0.0360(12) Uani 1 1 d . . .
C23 C -1.0564(4) -0.6010(4) -0.4965(2) 0.0304(11) Uani 1 1 d . . .
C24 C -1.1358(5) -0.6483(4) -0.5496(3) 0.0363(12) Uani 1 1 d . . .
H24 H -1.1003 -0.7030 -0.5722 0.044 Uiso 1 1 calc R . .
C25 C -1.2655(5) -0.6149(5) -0.5687(3) 0.0476(15) Uani 1 1 d . . .
H25 H -1.3178 -0.6471 -0.6048 0.057 Uiso 1 1 calc R . .
C26 C -1.3205(5) -0.5375(5) -0.5375(3) 0.0473(15) Uani 1 1 d . . .
H26 H -1.4094 -0.5149 -0.5518 0.057 Uiso 1 1 calc R . .
C27 C -1.2445(5) -0.4921(5) -0.4844(3) 0.0429(13) Uani 1 1 d . . .
H27 H -1.2824 -0.4393 -0.4614 0.052 Uiso 1 1 calc R . .
C28 C -1.1140(5) -0.5226(4) -0.4644(2) 0.0344(12) Uani 1 1 d . . .
H28 H -1.0629 -0.4897 -0.4282 0.041 Uiso 1 1 calc R . .
C29 C -0.8395(4) -0.6175(4) -0.5322(2) 0.0294(11) Uani 1 1 d . . .
C30 C -0.7627(4) -0.5278(4) -0.5387(3) 0.0354(12) Uani 1 1 d . . .
H30 H -0.7541 -0.4742 -0.5070 0.042 Uiso 1 1 calc R . .
C31 C -0.6989(5) -0.5143(5) -0.5896(3) 0.0431(14) Uani 1 1 d . . .
H31 H -0.6473 -0.4522 -0.5926 0.052 Uiso 1 1 calc R . .
C32 C -0.7104(5) -0.5918(5) -0.6361(3) 0.0485(14) Uani 1 1 d . . .
H32 H -0.6670 -0.5827 -0.6713 0.058 Uiso 1 1 calc R . .
C33 C -0.7855(5) -0.6828(5) -0.6315(3) 0.0433(13) Uani 1 1 d . . .
H33 H -0.7925 -0.7366 -0.6630 0.052 Uiso 1 1 calc R . .
C34 C -0.8495(5) -0.6943(5) -0.5809(2) 0.0376(12) Uani 1 1 d . . .
H34 H -0.9022 -0.7560 -0.5785 0.045 Uiso 1 1 calc R . .
C35 C -0.5452(5) -0.9715(5) 0.0126(2) 0.0378(12) Uani 1 1 d . . .
C36 C -0.6418(5) -1.0501(5) 0.0082(3) 0.0472(14) Uani 1 1 d . . .
H36 H -0.6682 -1.0846 -0.0314 0.057 Uiso 1 1 calc R . .
C37 C -0.7006(6) -1.0807(6) 0.0567(4) 0.0598(18) Uani 1 1 d . . .
H37 H -0.7653 -1.1357 0.0509 0.072 Uiso 1 1 calc R . .
C38 C -0.6671(7) -1.0328(7) 0.1138(4) 0.072(2) Uani 1 1 d . . .
H38 H -0.7099 -1.0525 0.1478 0.086 Uiso 1 1 calc R . .
C39 C -0.5701(8) -0.9550(6) 0.1221(3) 0.072(2) Uani 1 1 d . . .
H39 H -0.5444 -0.9224 0.1623 0.086 Uiso 1 1 calc R . .
C40 C -0.5104(7) -0.9245(6) 0.0721(3) 0.0596(17) Uani 1 1 d . . .
H40 H -0.4444 -0.8704 0.0783 0.071 Uiso 1 1 calc R . .
C41 C -0.3273(5) -0.9590(5) -0.0227(3) 0.0405(13) Uani 1 1 d . . .
C42 C -0.2667(6) -1.0513(6) -0.0395(3) 0.0557(17) Uani 1 1 d . . .
H42 H -0.3178 -1.1050 -0.0638 0.067 Uiso 1 1 calc R . .
C43 C -0.1283(8) -1.0643(7) -0.0200(4) 0.078(2) Uani 1 1 d . . .
H43 H -0.0858 -1.1268 -0.0313 0.093 Uiso 1 1 calc R . .
C44 C -0.0562(8) -0.9874(9) 0.0148(4) 0.086(3) Uani 1 1 d . . .
H44 H 0.0369 -0.9967 0.0274 0.103 Uiso 1 1 calc R . .
C45 C -0.1143(6) -0.8974(7) 0.0322(3) 0.068(2) Uani 1 1 d . . .
H45 H -0.0621 -0.8448 0.0569 0.082 Uiso 1 1 calc R . .
C46 C -0.2494(6) -0.8825(6) 0.0137(3) 0.0523(16) Uani 1 1 d . . .
H46 H -0.2897 -0.8195 0.0258 0.063 Uiso 1 1 calc R . .
C47 C -0.9289(5) -0.5968(4) -0.2905(2) 0.0356(11) Uani 1 1 d . . .
H47A H -1.0188 -0.6071 -0.3158 0.050 Uiso 1 1 calc R . .
H47B H -0.9095 -0.6586 -0.2616 0.050 Uiso 1 1 calc R . .
C48 C -0.9285(5) -0.4943(5) -0.2506(3) 0.0420(14) Uani 1 1 d . . .
H48 H -0.8368 -0.4841 -0.2259 0.059 Uiso 1 1 calc R . .
C49 C -0.9628(7) -0.3982(5) -0.2921(3) 0.0604(18) Uani 1 1 d . . .
H49A H -0.9022 -0.3936 -0.3225 0.085 Uiso 1 1 calc R . .
H49B H -0.9544 -0.3338 -0.2659 0.085 Uiso 1 1 calc R . .
H49C H -1.0543 -0.4045 -0.3149 0.085 Uiso 1 1 calc R . .
C50 C -1.0242(6) -0.5044(6) -0.2034(3) 0.064(2) Uani 1 1 d . . .
H50A H -1.0178 -0.4405 -0.1768 0.090 Uiso 1 1 calc R . .
H50B H -1.0007 -0.5673 -0.1767 0.090 Uiso 1 1 calc R . .
H50C H -1.1153 -0.5118 -0.2266 0.090 Uiso 1 1 calc R . .
C51 C -0.6261(4) -0.5290(4) -0.3114(2) 0.0326(11) Uani 1 1 d . . .
H51A H -0.6457 -0.4685 -0.2850 0.046 Uiso 1 1 calc R . .
H51B H -0.5763 -0.5821 -0.2824 0.046 Uiso 1 1 calc R . .
C52 C -0.5320(5) -0.4876(4) -0.3538(3) 0.0401(12) Uani 1 1 d . . .
H52 H -0.5276 -0.5423 -0.3872 0.056 Uiso 1 1 calc R . .
C53 C -0.5844(7) -0.3855(5) -0.3863(3) 0.0593(18) Uani 1 1 d . . .
H53A H -0.6747 -0.3971 -0.4096 0.083 Uiso 1 1 calc R . .
H53B H -0.5268 -0.3634 -0.4158 0.083 Uiso 1 1 calc R . .
H53C H -0.5858 -0.3296 -0.3545 0.083 Uiso 1 1 calc R . .
C54 C -0.3911(5) -0.4704(5) -0.3169(3) 0.0486(15) Uani 1 1 d . . .
H54A H -0.3362 -0.4377 -0.3447 0.068 Uiso 1 1 calc R . .
H54B H -0.3527 -0.5391 -0.3015 0.068 Uiso 1 1 calc R . .
H54C H -0.3943 -0.4232 -0.2808 0.068 Uiso 1 1 calc R . .
C55 C -0.5572(7) -1.0382(5) -0.2411(3) 0.0528(15) Uani 1 1 d . . .
H55A H -0.6299 -1.0278 -0.2776 0.074 Uiso 1 1 calc R . .
H55B H -0.4816 -0.9943 -0.2491 0.074 Uiso 1 1 calc R . .
C56 C -0.5139(7) -1.1552(5) -0.2418(4) 0.0605(18) Uani 1 1 d . . .
H56 H -0.4998 -1.1699 -0.2858 0.085 Uiso 1 1 calc R . .
C57 C -0.3846(9) -1.1726(9) -0.2007(4) 0.112(3) Uani 1 1 d . . .
H57A H -0.3975 -1.1828 -0.1570 0.156 Uiso 1 1 calc R . .
H57B H -0.3275 -1.1105 -0.2028 0.156 Uiso 1 1 calc R . .
H57C H -0.3424 -1.2361 -0.2148 0.156 Uiso 1 1 calc R . .
C58 C -0.6126(10) -1.2320(7) -0.2293(6) 0.124(4) Uani 1 1 d . . .
H58A H -0.5771 -1.3043 -0.2307 0.173 Uiso 1 1 calc R . .
H58B H -0.6932 -1.2248 -0.2614 0.173 Uiso 1 1 calc R . .
H58C H -0.6340 -1.2186 -0.1873 0.173 Uiso 1 1 calc R . .
C59 C -0.8138(5) -0.9704(4) -0.1736(3) 0.0419(13) Uani 1 1 d . . .
H59A H -0.8343 -0.9465 -0.1325 0.059 Uiso 1 1 calc R . .
H59B H -0.8478 -0.9153 -0.2054 0.059 Uiso 1 1 calc R . .
C60 C -0.8912(6) -1.0760(5) -0.1927(3) 0.0546(16) Uani 1 1 d . . .
H60 H -0.8613 -1.1033 -0.2316 0.076 Uiso 1 1 calc R . .
C61 C -0.8598(9) -1.1612(6) -0.1427(4) 0.088(3) Uani 1 1 d . . .
H61A H -0.8843 -1.1360 -0.1032 0.123 Uiso 1 1 calc R . .
H61B H -0.7645 -1.1770 -0.1357 0.123 Uiso 1 1 calc R . .
H61C H -0.9100 -1.2259 -0.1569 0.123 Uiso 1 1 calc R . .
C62 C -1.0382(7) -1.0595(8) -0.2093(4) 0.085(3) Uani 1 1 d . . .
H62A H -1.0822 -1.1284 -0.2192 0.119 Uiso 1 1 calc R . .
H62B H -1.0584 -1.0125 -0.2461 0.119 Uiso 1 1 calc R . .
H62C H -1.0702 -1.0270 -0.1734 0.119 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 1.745(3) . ?
Al1 C51 1.970(5) . ?
Al1 C47 1.997(5) . ?
Al1 N1 2.104(4) . ?
Al2 O3 1.754(4) . ?
Al2 C55 1.980(6) . ?
Al2 C59 1.988(5) . ?
Al2 N2 2.093(4) . ?
O1 C21 1.402(6) . ?
O2 C7 1.389(5) . ?
O2 C6 1.398(5) . ?
O3 C22 1.394(6) . ?
N1 C1 1.450(5) . ?
N1 C16 1.527(5) . ?
N1 C13 1.537(6) . ?
N2 C12 1.452(6) . ?
N2 C20 1.538(6) . ?
N2 C17 1.546(6) . ?
C1 C2 1.383(6) . ?
C1 C6 1.399(6) . ?
C2 C3 1.394(6) . ?
C3 C4 1.402(7) . ?
C4 C5 1.370(7) . ?
C5 C6 1.393(6) . ?
C5 C8 1.468(6) . ?
C7 C8 1.386(6) . ?
C7 C12 1.402(7) . ?
C8 C9 1.402(6) . ?
C9 C10 1.371(7) . ?
C10 C11 1.387(7) . ?
C11 C12 1.398(6) . ?
C13 C14 1.526(6) . ?
C14 C15 1.508(7) . ?
C15 C16 1.517(6) . ?
C16 C21 1.588(6) . ?
C17 C18 1.532(7) . ?
C18 C19 1.516(7) . ?
C19 C20 1.523(7) . ?
C20 C22 1.592(7) . ?
C21 C29 1.531(7) . ?
C21 C23 1.567(6) . ?
C22 C35 1.542(7) . ?
C22 C41 1.548(7) . ?
C23 C28 1.392(7) . ?
C23 C24 1.408(7) . ?
C24 C25 1.383(7) . ?
C25 C26 1.360(9) . ?
C26 C27 1.384(8) . ?
C27 C28 1.382(7) . ?
C29 C30 1.394(7) . ?
C29 C34 1.412(7) . ?
C30 C31 1.381(8) . ?
C31 C32 1.386(9) . ?
C32 C33 1.391(8) . ?
C33 C34 1.373(7) . ?
C35 C36 1.389(8) . ?
C35 C40 1.394(8) . ?
C36 C37 1.349(8) . ?
C37 C38 1.353(11) . ?
C38 C39 1.381(11) . ?
C39 C40 1.383(9) . ?
C41 C42 1.392(8) . ?
C41 C46 1.395(9) . ?
C42 C43 1.414(9) . ?
C43 C44 1.356(12) . ?
C44 C45 1.360(12) . ?
C45 C46 1.382(8) . ?
C47 C48 1.547(7) . ?
C48 C49 1.504(9) . ?
C48 C50 1.536(8) . ?
C51 C52 1.529(7) . ?
C52 C53 1.512(8) . ?
C52 C54 1.533(7) . ?
C55 C56 1.535(8) . ?
C56 C58 1.456(11) . ?
C56 C57 1.471(10) . ?
C59 C60 1.561(8) . ?
C60 C62 1.497(9) . ?
C60 C61 1.509(9) . ?
