#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100170.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_4100170
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050521s
_journal_year                    2005
_chemical_formula_sum            'C44 H62 Al N2 O2 Yb'
_chemical_formula_weight         850.98
_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                 97.06(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.812(1)
_cell_length_b                   37.845(2)
_cell_length_c                   12.032(1)
_cell_measurement_temperature    100(2)
_cell_volume                     3982(1)
_exptl_crystal_density_diffrn    1.419
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100170
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
Yb1 Yb 0.226833(12) 0.188168(3) 0.251169(8) 0.01491(6) Uani 1 1 d . A .
O1 O 0.35674(16) 0.14733(4) 0.21036(11) 0.0192(3) Uani 1 1 d . A .
Al1 Al 0.49211(7) 0.118421(15) 0.17985(5) 0.01429(13) Uani 1 1 d . . .
N1 N 0.49791(19) 0.07505(4) 0.26483(14) 0.0159(4) Uani 1 1 d . A .
C1 C 0.6286(3) 0.01787(6) 0.30153(18) 0.0227(5) Uani 1 1 d . A .
H1A H 0.6820 0.0271 0.3718 0.034 Uiso 1 1 calc R . .
H1B H 0.6985 0.0030 0.2648 0.034 Uiso 1 1 calc R . .
H1C H 0.5404 0.0038 0.3174 0.034 Uiso 1 1 calc R . .
N2 N 0.45240(19) 0.09541(4) 0.03523(14) 0.0150(4) Uani 1 1 d . A .
C2 C 0.5747(2) 0.04819(5) 0.22551(17) 0.0166(4) Uani 1 1 d . . .
C3 C 0.6042(2) 0.04650(5) 0.11391(18) 0.0168(4) Uani 1 1 d . A .
H1 H 0.667(3) 0.0283(6) 0.0963(18) 0.017(6) Uiso 1 1 d . . .
C4 C 0.5357(2) 0.06640(5) 0.02290(17) 0.0153(4) Uani 1 1 d . . .
C5 C 0.5576(2) 0.05342(6) -0.09303(17) 0.0187(5) Uani 1 1 d . A .
H5A H 0.4576 0.0502 -0.1373 0.028 Uiso 1 1 calc R . .
H5B H 0.6123 0.0308 -0.0871 0.028 Uiso 1 1 calc R . .
H5C H 0.6171 0.0708 -0.1297 0.028 Uiso 1 1 calc R . .
C6 C 0.3672(2) 0.11012(5) -0.06498(17) 0.0153(4) Uani 1 1 d . . .
C7 C 0.2136(2) 0.09985(5) -0.09405(17) 0.0161(4) Uani 1 1 d . A .
C8 C 0.1364(2) 0.11237(6) -0.19453(17) 0.0197(5) Uani 1 1 d . . .
H8A H 0.0335 0.1053 -0.2160 0.024 Uiso 1 1 calc R A .
C9 C 0.2063(2) 0.13483(6) -0.26380(18) 0.0198(5) Uani 1 1 d . A .
H9A H 0.1529 0.1425 -0.3330 0.024 Uiso 1 1 calc R . .
C10 C 0.3544(3) 0.14598(6) -0.23118(18) 0.0194(5) Uani 1 1 d . . .
H10A H 0.4008 0.1621 -0.2774 0.023 Uiso 1 1 calc R A .
C11 C 0.4372(2) 0.13416(5) -0.13208(17) 0.0168(4) Uani 1 1 d . A .
C12 C 0.5962(2) 0.14895(5) -0.09624(17) 0.0183(5) Uani 1 1 d . . .
H12A H 0.6456 0.1342 -0.0330 0.022 Uiso 1 1 calc R A .
C13 C 0.5811(3) 0.18675(5) -0.0527(2) 0.0241(5) Uani 1 1 d . A .
H13A H 0.5181 0.1866 0.0090 0.036 Uiso 1 1 calc R . .
H13B H 0.5327 0.2017 -0.1134 0.036 Uiso 1 1 calc R . .
H13C H 0.6828 0.1961 -0.0259 0.036 Uiso 1 1 calc R . .
C14 C 0.6999(3) 0.14876(6) -0.18899(19) 0.0242(5) Uani 1 1 d . A .
H14A H 0.7072 0.1247 -0.2177 0.036 Uiso 1 1 calc R . .
H14B H 0.8020 0.1571 -0.1589 0.036 Uiso 1 1 calc R . .
H14C H 0.6570 0.1644 -0.2499 0.036 Uiso 1 1 calc R . .
C15 C 0.1326(2) 0.07572(6) -0.01808(18) 0.0183(5) Uani 1 1 d . . .
H15A H 0.1674 0.0826 0.0612 0.022 Uiso 1 1 calc R A .
C16 C 0.1736(3) 0.03659(6) -0.0317(2) 0.0242(5) Uani 1 1 d . A .
H16A H 0.2834 0.0332 -0.0094 0.036 Uiso 1 1 calc R . .
H16B H 0.1478 0.0296 -0.1101 0.036 Uiso 1 1 calc R . .
H16C H 0.1158 0.0220 0.0158 0.036 Uiso 1 1 calc R . .
C17 C -0.0414(3) 0.07953(6) -0.0372(2) 0.0245(5) Uani 1 1 d . A .
H17A H -0.0690 0.1045 -0.0323 0.037 Uiso 1 1 calc R . .
H17B H -0.0867 0.0661 0.0200 0.037 Uiso 1 1 calc R . .
H17C H -0.0800 0.0704 -0.1116 0.037 Uiso 1 1 calc R . .
C18 C 0.4478(2) 0.07136(5) 0.37494(17) 0.0168(4) Uani 1 1 d . . .
C19 C 0.3054(3) 0.05569(5) 0.38390(18) 0.0194(5) Uani 1 1 d . A .
C20 C 0.2564(3) 0.05329(6) 0.48981(18) 0.0211(5) Uani 1 1 d . . .
H20A H 0.1604 0.0427 0.4972 0.025 Uiso 1 1 calc R A .
C21 C 0.3448(3) 0.06606(5) 0.58400(19) 0.0208(5) Uani 1 1 d . A .
H21A H 0.3094 0.0645 0.6553 0.025 Uiso 1 1 calc R . .
C22 C 0.4852(3) 0.08115(6) 0.57370(19) 0.0219(5) Uani 1 1 d . . .
H22A H 0.5461 0.0897 0.6388 0.026 Uiso 1 1 calc R A .
C23 C 0.5397(2) 0.08421(5) 0.46983(18) 0.0189(5) Uani 1 1 d . A .
C24 C 0.6920(2) 0.10243(6) 0.46372(18) 0.0207(5) Uani 1 1 d . . .
H24A H 0.7191 0.0993 0.3860 0.025 Uiso 1 1 calc R A .
C25 C 0.8224(3) 0.08671(7) 0.54512(19) 0.0279(5) Uani 1 1 d . A .
H25A H 0.8306 0.0613 0.5308 0.042 Uiso 1 1 calc R . .
H25B H 0.8010 0.0904 0.6223 0.042 Uiso 1 1 calc R . .
H25C H 0.9188 0.0984 0.5342 0.042 Uiso 1 1 calc R . .
C26 C 0.6752(3) 0.14225(6) 0.48445(19) 0.0260(5) Uani 1 1 d . A .
H26A H 0.5982 0.1522 0.4272 0.039 Uiso 1 1 calc R . .
H26B H 0.7735 0.1540 0.4807 0.039 Uiso 1 1 calc R . .
H26C H 0.6430 0.1460 0.5587 0.039 Uiso 1 1 calc R . .
C27 C 0.2018(3) 0.04138(6) 0.28342(19) 0.0234(5) Uani 1 1 d . . .
H27A H 0.2548 0.0449 0.2154 0.028 Uiso 1 1 calc R A .
C28 C 0.0509(3) 0.06180(7) 0.2664(2) 0.0336(6) Uani 1 1 d . A .
H28A H 0.0713 0.0866 0.2503 0.050 Uiso 1 1 calc R . .
H28B H 0.0007 0.0603 0.3345 0.050 Uiso 1 1 calc R . .
H28C H -0.0159 0.0516 0.2035 0.050 Uiso 1 1 calc R . .
C29 C 0.1721(3) 0.00171(7) 0.2955(2) 0.0369(6) Uani 1 1 d . A .
H29A H 0.2699 -0.0108 0.3104 0.055 Uiso 1 1 calc R . .
H29B H 0.1155 -0.0073 0.2260 0.055 Uiso 1 1 calc R . .
H29C H 0.1119 -0.0022 0.3577 0.055 Uiso 1 1 calc R . .
C30 C 0.7061(2) 0.13537(6) 0.19119(18) 0.0188(5) Uani 1 1 d . A .
H30A H 0.7365 0.1449 0.2664 0.028 Uiso 1 1 calc R . .
H30B H 0.7141 0.1539 0.1354 0.028 Uiso 1 1 calc R . .
H30C H 0.7735 0.1157 0.1774 0.028 Uiso 1 1 calc R . .
C31 C 0.0309(3) 0.19449(7) 0.4018(2) 0.0292(6) Uani 1 1 d . A .
H31A H -0.0667 0.2044 0.3776 0.035 Uiso 1 1 calc R . .
C32 C 0.0705(3) 0.15866(6) 0.39774(19) 0.0253(5) Uani 1 1 d . A .
H32A H 0.0044 0.1400 0.3694 0.030 Uiso 1 1 calc R . .
C33 C 0.2244(3) 0.15502(6) 0.44274(18) 0.0233(5) Uani 1 1 d . A .
H33A H 0.2806 0.1336 0.4510 0.028 Uiso 1 1 calc R . .
C34 C 0.2799(3) 0.18874(6) 0.4733(2) 0.0255(6) Uani 1 1 d . A .
H34A H 0.3809 0.1942 0.5057 0.031 Uiso 1 1 calc R . .
C35 C 0.1603(3) 0.21303(6) 0.44780(19) 0.0293(6) Uani 1 1 d . A .
H35A H 0.1665 0.2378 0.4598 0.035 Uiso 1 1 calc R . .
C36 C 0.1891(3) 0.22940(6) 0.06860(19) 0.0279(6) Uani 1 1 d . A .
H36A H 0.2718 0.2441 0.0543 0.034 Uiso 1 1 calc R . .
C37 C 0.0698(3) 0.23886(6) 0.13097(19) 0.0268(5) Uani 1 1 d . . .
H37A H 0.0585 0.2610 0.1665 0.032 Uiso 1 1 calc R A .
C38 C -0.0288(3) 0.20987(6) 0.13111(19) 0.0240(5) Uani 1 1 d . A .
H38A H -0.1196 0.2089 0.1661 0.029 Uiso 1 1 calc R . .
C39 C 0.0301(3) 0.18251(6) 0.07042(19) 0.0222(5) Uani 1 1 d . A .
H39A H -0.0136 0.1597 0.0579 0.027 Uiso 1 1 calc R . .
C40 C 0.1650(3) 0.19461(6) 0.03132(19) 0.0243(5) Uani 1 1 d . A .
H40A H 0.2280 0.1815 -0.0124 0.029 Uiso 1 1 calc R . .
O2 O 0.4288(16) 0.2275(4) 0.282(3) 0.0197(13) Uani 0.578(19) 1 d PDU A 1
C41 C 0.5748(9) 0.22531(19) 0.2387(9) 0.0248(14) Uani 0.578(19) 1 d PDU A 1
H41A H 0.5603 0.2187 0.1585 0.030 Uiso 0.578(19) 1 calc PR A 1
H41B H 0.6410 0.2074 0.2806 0.030 Uiso 0.578(19) 1 calc PR A 1
C42 C 0.6463(14) 0.2619(3) 0.2539(19) 0.0221(15) Uani 0.578(19) 1 d PDU A 1
H42A H 0.7010 0.2682 0.1896 0.027 Uiso 0.578(19) 1 calc PR A 1
H42B H 0.7185 0.2631 0.3236 0.027 Uiso 0.578(19) 1 calc PR A 1
C43 C 0.5087(15) 0.2861(3) 0.2603(12) 0.0200(17) Uani 0.578(19) 1 d PDU A 1
H43A H 0.5386 0.3079 0.3028 0.024 Uiso 0.578(19) 1 calc PR A 1
H43B H 0.4591 0.2925 0.1847 0.024 Uiso 0.578(19) 1 calc PR A 1
C44 C 0.4049(19) 0.2632(4) 0.3217(15) 0.0208(16) Uani 0.578(19) 1 d PDU A 1
H44A H 0.4334 0.2649 0.4037 0.025 Uiso 0.578(19) 1 calc PR A 1
H44B H 0.2968 0.2704 0.3034 0.025 Uiso 0.578(19) 1 calc PR A 1
O2A O 0.425(2) 0.2288(5) 0.283(4) 0.0190(17) Uani 0.422(19) 1 d PDU A 2
C41A C 0.5873(11) 0.2225(2) 0.2831(12) 0.0229(16) Uani 0.422(19) 1 d PDU A 2
H41C H 0.6041 0.2043 0.2270 0.028 Uiso 0.422(19) 1 calc PR A 2
H41D H 0.6336 0.2143 0.3577 0.028 Uiso 0.422(19) 1 calc PR A 2
C42A C 0.6585(19) 0.2572(4) 0.254(3) 0.0240(19) Uani 0.422(19) 1 d PDU A 2
H42C H 0.7015 0.2554 0.1821 0.029 Uiso 0.422(19) 1 calc PR A 2
H42D H 0.7410 0.2642 0.3134 0.029 Uiso 0.422(19) 1 calc PR A 2
C43A C 0.527(2) 0.2837(4) 0.2455(18) 0.021(2) Uani 0.422(19) 1 d PDU A 2
H43C H 0.5615 0.3066 0.2802 0.025 Uiso 0.422(19) 1 calc PR A 2
H43D H 0.4855 0.2878 0.1664 0.025 Uiso 0.422(19) 1 calc PR A 2
C44A C 0.410(2) 0.2662(5) 0.309(2) 0.0190(19) Uani 0.422(19) 1 d PDU A 2
H44C H 0.4334 0.2705 0.3909 0.023 Uiso 0.422(19) 1 calc PR A 2
H44D H 0.3059 0.2749 0.2835 0.023 Uiso 0.422(19) 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
Yb1 O1 2.0196(14) . ?
Yb1 O2 2.315(14) . ?
Yb1 O2A 2.33(2) . ?
Yb1 C32 2.618(2) . ?
Yb1 C39 2.618(2) . ?
Yb1 C33 2.627(2) . ?
Yb1 C40 2.646(2) . ?
Yb1 C38 2.652(2) . ?
Yb1 C34 2.656(2) . ?
Yb1 C31 2.663(2) . ?
Yb1 C35 2.677(2) . ?
Yb1 C36 2.682(2) . ?
O1 Al1 1.6918(15) . ?
Al1 N1 1.9313(18) . ?
Al1 N2 1.9388(17) . ?
Al1 C30 1.980(2) . ?
N1 C2 1.339(3) . ?
N1 C18 1.454(3) . ?
C1 C2 1.507(3) . ?
N2 C4 1.339(3) . ?
N2 C6 1.451(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.403(3) . ?
C4 C5 1.513(3) . ?
C6 C11 1.408(3) . ?
C6 C7 1.410(3) . ?
C7 C8 1.395(3) . ?
C7 C15 1.530(3) . ?
C8 C9 1.386(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.520(3) . ?
C12 C14 1.527(3) . ?
C12 C13 1.535(3) . ?
C15 C17 1.529(3) . ?
C15 C16 1.538(3) . ?
C18 C23 1.403(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.398(3) . ?
C19 C27 1.522(3) . ?
C20 C21 1.381(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.398(3) . ?
C23 C24 1.519(3) . ?
C24 C25 1.535(3) . ?
C24 C26 1.538(3) . ?
C27 C28 1.530(3) . ?
C27 C29 1.534(3) . ?
C31 C35 1.394(4) . ?
C31 C32 1.402(3) . ?
C32 C33 1.404(3) . ?
C33 C34 1.399(3) . ?
C34 C35 1.403(4) . ?
C36 C40 1.399(3) . ?
C36 C37 1.411(4) . ?
C37 C38 1.400(3) . ?
C38 C39 1.403(3) . ?
C39 C40 1.407(4) . ?
O2 C41 1.448(11) . ?
O2 C44 1.458(9) . ?
C41 C42 1.521(9) . ?
C42 C43 1.530(8) . ?
C43 C44 1.515(8) . ?
O2A C41A 1.446(14) . ?
O2A C44A 1.458(11) . ?
C41A C42A 1.514(12) . ?
C42A C43A 1.524(11) . ?
C43A C44A 1.514(11) . ?
