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#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100171.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_4100171
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050521s
_journal_year                    2005
_chemical_formula_sum            'C44 H62 Al Er N2 O2'
_chemical_formula_weight         845.20
_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                 97.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.850(1)
_cell_length_b                   37.991(5)
_cell_length_c                   12.072(3)
_cell_measurement_temperature    133(2)
_cell_volume                     4028(1)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.394
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100171
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
Er1 Er 0.225477(12) 0.188378(3) 0.750467(9) 0.01653(5) Uani 1 1 d . A .
Al1 Al 0.49063(8) 0.11825(2) 0.68064(6) 0.01556(15) Uani 1 1 d . . .
O1 O 0.3548(2) 0.14682(5) 0.71029(14) 0.0214(4) Uani 1 1 d . . .
N1 N 0.4981(2) 0.07510(6) 0.76604(17) 0.0178(4) Uani 1 1 d . . .
C1 C 0.6293(3) 0.01803(8) 0.8028(2) 0.0278(6) Uani 1 1 d . . .
H1A H 0.6825 0.0273 0.8727 0.042 Uiso 1 1 calc R . .
H1B H 0.6991 0.0034 0.7658 0.042 Uiso 1 1 calc R . .
H1C H 0.5421 0.0038 0.8188 0.042 Uiso 1 1 calc R . .
N2 N 0.4522(2) 0.09513(6) 0.53669(17) 0.0160(4) Uani 1 1 d . . .
C2 C 0.5738(3) 0.04835(7) 0.7271(2) 0.0186(5) Uani 1 1 d . . .
C3 C 0.6043(3) 0.04653(7) 0.6155(2) 0.0187(5) Uani 1 1 d . . .
H3A H 0.664(3) 0.0280(9) 0.599(2) 0.022 Uiso 1 1 d . . .
C4 C 0.5356(3) 0.06645(7) 0.5247(2) 0.0182(5) Uani 1 1 d . . .
C5 C 0.5576(3) 0.05317(7) 0.4094(2) 0.0216(6) Uani 1 1 d . . .
H5A H 0.4580 0.0492 0.3660 0.032 Uiso 1 1 calc R . .
H5B H 0.6148 0.0310 0.4161 0.032 Uiso 1 1 calc R . .
H5C H 0.6144 0.0707 0.3715 0.032 Uiso 1 1 calc R . .
C6 C 0.3666(3) 0.10988(7) 0.4366(2) 0.0174(5) Uani 1 1 d . . .
C7 C 0.2137(3) 0.09956(7) 0.4072(2) 0.0190(5) Uani 1 1 d . . .
C8 C 0.1367(3) 0.11181(8) 0.3072(2) 0.0230(6) Uani 1 1 d . . .
H8A H 0.0345 0.1046 0.2857 0.028 Uiso 1 1 calc R . .
C9 C 0.2056(3) 0.13431(8) 0.2383(2) 0.0238(6) Uani 1 1 d . . .
H9A H 0.1522 0.1418 0.1692 0.029 Uiso 1 1 calc R . .
C10 C 0.3528(3) 0.14571(7) 0.2709(2) 0.0231(6) Uani 1 1 d . . .
H10A H 0.3983 0.1620 0.2253 0.028 Uiso 1 1 calc R . .
C11 C 0.4360(3) 0.13368(7) 0.3699(2) 0.0191(5) Uani 1 1 d . . .
C12 C 0.5939(3) 0.14883(7) 0.4056(2) 0.0206(6) Uani 1 1 d . . .
H12A H 0.6433 0.1343 0.4692 0.025 Uiso 1 1 calc R . .
C13 C 0.6977(3) 0.14832(8) 0.3132(2) 0.0276(6) Uani 1 1 d . . .
H13A H 0.7035 0.1243 0.2844 0.041 Uiso 1 1 calc R . .
H13B H 0.7998 0.1563 0.3434 0.041 Uiso 1 1 calc R . .
H13C H 0.6562 0.1640 0.2526 0.041 Uiso 1 1 calc R . .
C14 C 0.5787(3) 0.18655(8) 0.4477(2) 0.0279(6) Uani 1 1 d . . .
H14A H 0.5160 0.1866 0.5092 0.042 Uiso 1 1 calc R . .
H14B H 0.5305 0.2013 0.3868 0.042 Uiso 1 1 calc R . .
H14C H 0.6799 0.1959 0.4742 0.042 Uiso 1 1 calc R . .
C15 C 0.1337(3) 0.07516(7) 0.4827(2) 0.0209(6) Uani 1 1 d . . .
H15A H 0.1691 0.0819 0.5618 0.025 Uiso 1 1 calc R . .
C16 C -0.0404(3) 0.07936(8) 0.4645(2) 0.0288(6) Uani 1 1 d . . .
H16A H -0.0666 0.1044 0.4681 0.043 Uiso 1 1 calc R . .
H16B H -0.0853 0.0665 0.5228 0.043 Uiso 1 1 calc R . .
H16C H -0.0801 0.0699 0.3912 0.043 Uiso 1 1 calc R . .
C17 C 0.1747(3) 0.03643(8) 0.4687(3) 0.0294(6) Uani 1 1 d . . .
H17A H 0.2839 0.0331 0.4913 0.044 Uiso 1 1 calc R . .
H17B H 0.1495 0.0296 0.3903 0.044 Uiso 1 1 calc R . .
H17C H 0.1168 0.0218 0.5154 0.044 Uiso 1 1 calc R . .
C18 C 0.4480(3) 0.07161(7) 0.8759(2) 0.0192(5) Uani 1 1 d . . .
C19 C 0.3064(3) 0.05573(7) 0.8845(2) 0.0228(6) Uani 1 1 d . . .
C20 C 0.2582(3) 0.05335(8) 0.9906(2) 0.0256(6) Uani 1 1 d . . .
H20A H 0.1629 0.0427 0.9982 0.031 Uiso 1 1 calc R . .
C21 C 0.3458(3) 0.06615(8) 1.0839(2) 0.0266(6) Uani 1 1 d . . .
H21A H 0.3106 0.0645 1.1550 0.032 Uiso 1 1 calc R . .
C22 C 0.4851(3) 0.08138(8) 1.0740(2) 0.0259(6) Uani 1 1 d . . .
H22A H 0.5456 0.0899 1.1389 0.031 Uiso 1 1 calc R . .
C23 C 0.5390(3) 0.08450(7) 0.9703(2) 0.0211(6) Uani 1 1 d . . .
C24 C 0.6916(3) 0.10289(8) 0.9648(2) 0.0240(6) Uani 1 1 d . . .
H24A H 0.7186 0.1000 0.8873 0.029 Uiso 1 1 calc R . .
C25 C 0.6741(3) 0.14239(8) 0.9859(2) 0.0318(7) Uani 1 1 d . . .
H25A H 0.5967 0.1522 0.9293 0.048 Uiso 1 1 calc R . .
H25B H 0.7716 0.1542 0.9816 0.048 Uiso 1 1 calc R . .
H25C H 0.6428 0.1460 1.0602 0.048 Uiso 1 1 calc R . .
C26 C 0.8212(3) 0.08707(10) 1.0456(2) 0.0354(7) Uani 1 1 d . . .
H26A H 0.8316 0.0620 1.0291 0.053 Uiso 1 1 calc R . .
H26B H 0.7982 0.0899 1.1225 0.053 Uiso 1 1 calc R . .
H26C H 0.9167 0.0992 1.0368 0.053 Uiso 1 1 calc R . .
C27 C 0.2028(3) 0.04149(8) 0.7847(2) 0.0283(6) Uani 1 1 d . . .
H27A H 0.2554 0.0450 0.7169 0.034 Uiso 1 1 calc R . .
C28 C 0.1744(5) 0.00194(10) 0.7965(3) 0.0488(9) Uani 1 1 d . . .
H28A H 0.2721 -0.0104 0.8103 0.073 Uiso 1 1 calc R . .
H28B H 0.1170 -0.0070 0.7276 0.073 Uiso 1 1 calc R . .
H28C H 0.1158 -0.0021 0.8592 0.073 Uiso 1 1 calc R . .
C29 C 0.0530(4) 0.06185(11) 0.7676(3) 0.0436(9) Uani 1 1 d . . .
H29A H 0.0740 0.0868 0.7561 0.065 Uiso 1 1 calc R . .
H29B H -0.0002 0.0592 0.8337 0.065 Uiso 1 1 calc R . .
H29C H -0.0110 0.0526 0.7020 0.065 Uiso 1 1 calc R . .
C30 C 0.7027(3) 0.13545(8) 0.6924(2) 0.0227(6) Uani 1 1 d . . .
H30A H 0.7332 0.1445 0.7679 0.034 Uiso 1 1 calc R . .
H30B H 0.7099 0.1543 0.6380 0.034 Uiso 1 1 calc R . .
H30C H 0.7702 0.1161 0.6772 0.034 Uiso 1 1 calc R . .
C31 C 0.0293(4) 0.19495(9) 0.9020(3) 0.0369(8) Uani 1 1 d . . .
H31A H -0.0679 0.2048 0.8779 0.044 Uiso 1 1 calc R . .
C32 C 0.1581(4) 0.21345(9) 0.9477(3) 0.0371(8) Uani 1 1 d . . .
H32A H 0.1651 0.2382 0.9591 0.045 Uiso 1 1 calc R . .
C33 C 0.2761(4) 0.18877(9) 0.9737(2) 0.0316(7) Uani 1 1 d . . .
H33A H 0.3767 0.1940 1.0066 0.038 Uiso 1 1 calc R . .
C34 C 0.2205(3) 0.15553(8) 0.9434(2) 0.0286(6) Uani 1 1 d . . .
H34A H 0.2763 0.1342 0.9522 0.034 Uiso 1 1 calc R . .
C35 C 0.0688(4) 0.15888(9) 0.8978(2) 0.0336(7) Uani 1 1 d . . .
H35A H 0.0036 0.1403 0.8690 0.040 Uiso 1 1 calc R . .
C36 C 0.0260(3) 0.18249(8) 0.5695(2) 0.0279(6) Uani 1 1 d . . .
H36A H -0.0185 0.1598 0.5584 0.034 Uiso 1 1 calc R . .
C37 C 0.1599(3) 0.19415(9) 0.5298(2) 0.0293(7) Uani 1 1 d . . .
H37A H 0.2216 0.1808 0.4862 0.035 Uiso 1 1 calc R . .
C38 C 0.1866(4) 0.22885(9) 0.5656(2) 0.0353(7) Uani 1 1 d . . .
H38A H 0.2700 0.2431 0.5511 0.042 Uiso 1 1 calc R . .
C39 C 0.0681(4) 0.23890(8) 0.6269(3) 0.0350(7) Uani 1 1 d . . .
H39A H 0.0573 0.2612 0.6610 0.042 Uiso 1 1 calc R . .
C40 C -0.0302(3) 0.21048(9) 0.6286(2) 0.0303(7) Uani 1 1 d . . .
H40A H -0.1204 0.2100 0.6639 0.036 Uiso 1 1 calc R . .
O2 O 0.4261(2) 0.22861(5) 0.78150(15) 0.0226(4) Uani 1 1 d D . .
C41 C 0.5712(10) 0.2263(2) 0.7374(12) 0.0290(19) Uani 0.54(2) 1 d PDU A 1
H41A H 0.5563 0.2185 0.6586 0.035 Uiso 0.54(2) 1 calc PR A 1
H41B H 0.6393 0.2094 0.7813 0.035 Uiso 0.54(2) 1 calc PR A 1
C42 C 0.6387(14) 0.2629(3) 0.7467(18) 0.0277(19) Uani 0.54(2) 1 d PDU A 1
H42A H 0.6924 0.2685 0.6815 0.033 Uiso 0.54(2) 1 calc PR A 1
H42B H 0.7106 0.2655 0.8158 0.033 Uiso 0.54(2) 1 calc PR A 1
C43 C 0.4994(15) 0.2866(3) 0.7494(18) 0.0269(18) Uani 0.54(2) 1 d PDU A 1
H43A H 0.5271 0.3095 0.7855 0.032 Uiso 0.54(2) 1 calc PR A 1
H43B H 0.4458 0.2907 0.6736 0.032 Uiso 0.54(2) 1 calc PR A 1
C44 C 0.405(2) 0.2641(3) 0.8199(17) 0.025(2) Uani 0.54(2) 1 d PDU A 1
H44A H 0.4416 0.2664 0.9003 0.030 Uiso 0.54(2) 1 calc PR A 1
H44B H 0.2959 0.2709 0.8072 0.030 Uiso 0.54(2) 1 calc PR A 1
C41A C 0.5864(9) 0.2231(3) 0.7826(13) 0.0249(19) Uani 0.46(2) 1 d PDU A 2
H41C H 0.6055 0.2054 0.7258 0.030 Uiso 0.46(2) 1 calc PR A 2
H41D H 0.6315 0.2145 0.8568 0.030 Uiso 0.46(2) 1 calc PR A 2
C42A C 0.6564(15) 0.2580(4) 0.757(2) 0.026(2) Uani 0.46(2) 1 d PDU A 2
H42C H 0.6977 0.2570 0.6847 0.031 Uiso 0.46(2) 1 calc PR A 2
H42D H 0.7399 0.2642 0.8162 0.031 Uiso 0.46(2) 1 calc PR A 2
C43A C 0.5280(18) 0.2847(4) 0.753(2) 0.026(2) Uani 0.46(2) 1 d PDU A 2
H43C H 0.5617 0.3062 0.7955 0.031 Uiso 0.46(2) 1 calc PR A 2
H43D H 0.4912 0.2913 0.6751 0.031 Uiso 0.46(2) 1 calc PR A 2
C44A C 0.405(3) 0.2657(3) 0.807(2) 0.025(2) Uani 0.46(2) 1 d PDU A 2
H44C H 0.4172 0.2697 0.8884 0.030 Uiso 0.46(2) 1 calc PR A 2
H44D H 0.3025 0.2738 0.7748 0.030 Uiso 0.46(2) 1 calc PR A 2
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
Er1 O1 2.0432(18) . ?
Er1 O2 2.3376(18) . ?
Er1 C35 2.636(3) . ?
Er1 C36 2.644(3) . ?
Er1 C34 2.647(3) . ?
Er1 C37 2.665(3) . ?
Er1 C33 2.677(3) . ?
Er1 C40 2.678(3) . ?
Er1 C31 2.684(3) . ?
Er1 C38 2.697(3) . ?
Er1 C32 2.698(3) . ?
Er1 C39 2.709(3) . ?
Al1 O1 1.6903(19) . ?
Al1 N1 1.933(2) . ?
Al1 N2 1.939(2) . ?
Al1 C30 1.976(3) . ?
N1 C2 1.334(3) . ?
N1 C18 1.455(3) . ?
C1 C2 1.514(4) . ?
N2 C4 1.334(3) . ?
N2 C6 1.457(3) . ?
C2 C3 1.408(3) . ?
C3 C4 1.406(4) . ?
C4 C5 1.516(3) . ?
C6 C11 1.402(4) . ?
C6 C7 1.412(4) . ?
C7 C8 1.391(4) . ?
C7 C15 1.533(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.383(4) . ?
C10 C11 1.401(4) . ?
C11 C12 1.524(4) . ?
C12 C13 1.530(3) . ?
C12 C14 1.532(4) . ?
C15 C17 1.530(4) . ?
C15 C16 1.538(4) . ?
C18 C23 1.401(4) . ?
C18 C19 1.407(4) . ?
C19 C20 1.402(4) . ?
C19 C27 1.520(4) . ?
C20 C21 1.375(4) . ?
C21 C22 1.380(4) . ?
C22 C23 1.399(4) . ?
C23 C24 1.529(4) . ?
C24 C25 1.533(4) . ?
C24 C26 1.535(4) . ?
C27 C29 1.527(4) . ?
C27 C28 1.533(4) . ?
C31 C32 1.394(5) . ?
C31 C35 1.417(5) . ?
C32 C33 1.410(5) . ?
C33 C34 1.388(4) . ?
C34 C35 1.392(4) . ?
C36 C37 1.403(4) . ?
C36 C40 1.406(4) . ?
C37 C38 1.398(5) . ?
C38 C39 1.409(5) . ?
C39 C40 1.388(5) . ?
O2 C41A 1.432(8) . ?
O2 C44 1.445(10) . ?
O2 C41 1.452(7) . ?
O2 C44A 1.459(11) . ?
C41 C42 1.513(10) . ?
C42 C43 1.528(9) . ?
C43 C44 1.527(10) . ?
C41A C42A 1.509(10) . ?
C42A C43A 1.520(10) . ?
C43A C44A 1.518(11) . ?
