#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100173.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_4100173
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050521s
_journal_year                    2005
_chemical_formula_sum            'C54 H70 Al N2 O Yb'
_chemical_formula_weight         963.14
_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                 93.36(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.130(2)
_cell_length_b                   12.498(3)
_cell_length_c                   42.211(8)
_cell_measurement_temperature    133(2)
_cell_volume                     4808(2)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.330
_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               4100173
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 0.03454(2) 0.729353(14) 0.059948(4) 0.01700(7) Uani 1 1 d . A .
Al1 Al 0.11392(14) 0.89691(9) 0.13101(3) 0.0122(3) Uani 1 1 d . . .
O1 O 0.0843(3) 0.8081(2) 0.10039(6) 0.0175(6) Uani 1 1 d . A .
N1 N -0.0698(4) 0.9632(3) 0.13905(8) 0.0143(7) Uani 1 1 d . A .
C1 C -0.3250(5) 0.9476(4) 0.15478(12) 0.0268(11) Uani 1 1 d . A .
H1A H -0.3294 1.0259 0.1545 0.040 Uiso 1 1 calc R . .
H1B H -0.3712 0.9206 0.1736 0.040 Uiso 1 1 calc R . .
H1C H -0.3770 0.9193 0.1356 0.040 Uiso 1 1 calc R . .
N2 N 0.1320(4) 0.8240(3) 0.17112(8) 0.0132(7) Uani 1 1 d . A .
C2 C -0.1677(5) 0.9122(3) 0.15576(10) 0.0169(9) Uani 1 1 d . . .
C3 C -0.1296(5) 0.8256(3) 0.17578(10) 0.0182(9) Uani 1 1 d . A .
H3A H -0.205(6) 0.794(4) 0.1861(11) 0.022 Uiso 1 1 d . . .
C4 C 0.0123(5) 0.7911(3) 0.18502(9) 0.0159(9) Uani 1 1 d . . .
C5 C 0.0279(5) 0.7155(3) 0.21324(10) 0.0211(10) Uani 1 1 d . A .
H5A H 0.0802 0.6508 0.2072 0.032 Uiso 1 1 calc R . .
H5B H -0.0696 0.6960 0.2199 0.032 Uiso 1 1 calc R . .
H5C H 0.0833 0.7509 0.2308 0.032 Uiso 1 1 calc R . .
C6 C 0.2727(5) 0.7930(3) 0.18606(9) 0.0140(9) Uani 1 1 d . . .
C7 C 0.3417(5) 0.7002(3) 0.17588(9) 0.0186(9) Uani 1 1 d . A .
C8 C 0.4732(5) 0.6691(4) 0.19193(10) 0.0223(10) Uani 1 1 d . . .
H8A H 0.5218 0.6063 0.1854 0.027 Uiso 1 1 calc R A .
C9 C 0.5336(5) 0.7281(4) 0.21717(10) 0.0209(9) Uani 1 1 d . A .
H9A H 0.6214 0.7045 0.2282 0.025 Uiso 1 1 calc R . .
C10 C 0.4667(5) 0.8210(4) 0.22630(10) 0.0213(10) Uani 1 1 d . . .
H10A H 0.5103 0.8619 0.2433 0.026 Uiso 1 1 calc R A .
C11 C 0.3358(5) 0.8562(3) 0.21096(10) 0.0160(9) Uani 1 1 d . A .
C12 C 0.2685(5) 0.9606(3) 0.22128(10) 0.0212(10) Uani 1 1 d . . .
H12A H 0.1738 0.9710 0.2085 0.025 Uiso 1 1 calc R A .
C13 C 0.2351(6) 0.9594(4) 0.25664(11) 0.0300(12) Uani 1 1 d . A .
H13A H 0.1708 0.8988 0.2607 0.045 Uiso 1 1 calc R . .
H13B H 0.1863 1.0263 0.2620 0.045 Uiso 1 1 calc R . .
H13C H 0.3271 0.9523 0.2697 0.045 Uiso 1 1 calc R . .
C14 C 0.3679(6) 1.0555(4) 0.21501(11) 0.0295(12) Uani 1 1 d . A .
H14A H 0.3868 1.0580 0.1924 0.044 Uiso 1 1 calc R . .
H14B H 0.4610 1.0476 0.2276 0.044 Uiso 1 1 calc R . .
H14C H 0.3198 1.1219 0.2210 0.044 Uiso 1 1 calc R . .
C15 C 0.2828(6) 0.6337(3) 0.14779(10) 0.0233(10) Uani 1 1 d . . .
H15A H 0.1907 0.6687 0.1390 0.028 Uiso 1 1 calc R A .
C16 C 0.3913(7) 0.6322(4) 0.12151(11) 0.0377(14) Uani 1 1 d . A .
H16A H 0.4141 0.7058 0.1155 0.057 Uiso 1 1 calc R . .
H16B H 0.3477 0.5940 0.1030 0.057 Uiso 1 1 calc R . .
H16C H 0.4816 0.5959 0.1292 0.057 Uiso 1 1 calc R . .
C17 C 0.2434(6) 0.5194(4) 0.15737(12) 0.0312(12) Uani 1 1 d . A .
H17A H 0.1696 0.5219 0.1733 0.047 Uiso 1 1 calc R . .
H17B H 0.3315 0.4830 0.1663 0.047 Uiso 1 1 calc R . .
H17C H 0.2038 0.4803 0.1387 0.047 Uiso 1 1 calc R . .
C18 C -0.1091(5) 1.0615(3) 0.12272(10) 0.0151(9) Uani 1 1 d . . .
C19 C -0.1848(5) 1.0589(3) 0.09243(10) 0.0166(9) Uani 1 1 d . A .
C20 C -0.2125(5) 1.1559(4) 0.07670(11) 0.0217(10) Uani 1 1 d . . .
H20A H -0.2639 1.1556 0.0565 0.026 Uiso 1 1 calc R A .
C21 C -0.1667(5) 1.2518(3) 0.08998(11) 0.0242(10) Uani 1 1 d . A .
H21A H -0.1858 1.3169 0.0789 0.029 Uiso 1 1 calc R . .
C22 C -0.0921(5) 1.2529(3) 0.11979(11) 0.0226(10) Uani 1 1 d . . .
H22A H -0.0611 1.3194 0.1288 0.027 Uiso 1 1 calc R A .
C23 C -0.0621(5) 1.1586(3) 0.13660(11) 0.0187(9) Uani 1 1 d . A .
C24 C 0.0176(5) 1.1609(4) 0.16940(11) 0.0255(11) Uani 1 1 d . . .
H24A H 0.0866 1.0987 0.1704 0.031 Uiso 1 1 calc R A .
C25 C 0.1107(7) 1.2618(4) 0.17477(17) 0.0526(18) Uani 1 1 d . A .
H25A H 0.1751 1.2706 0.1572 0.079 Uiso 1 1 calc R . .
H25B H 0.1704 1.2551 0.1947 0.079 Uiso 1 1 calc R . .
H25C H 0.0463 1.3243 0.1758 0.079 Uiso 1 1 calc R . .
C26 C -0.0847(7) 1.1468(4) 0.19631(12) 0.0394(14) Uani 1 1 d . A .
H26A H -0.1315 1.0763 0.1946 0.059 Uiso 1 1 calc R . .
H26B H -0.1603 1.2026 0.1949 0.059 Uiso 1 1 calc R . .
H26C H -0.0283 1.1525 0.2167 0.059 Uiso 1 1 calc R . .
C27 C -0.2326(5) 0.9547(3) 0.07639(10) 0.0188(9) Uani 1 1 d . . .
H27A H -0.2166 0.8955 0.0921 0.023 Uiso 1 1 calc R A .
C28 C -0.1380(5) 0.9324(3) 0.04838(10) 0.0206(10) Uani 1 1 d . A .
H28A H -0.0340 0.9362 0.0555 0.031 Uiso 1 1 calc R . .
H28B H -0.1589 0.9859 0.0318 0.031 Uiso 1 1 calc R . .
H28C H -0.1603 0.8609 0.0399 0.031 Uiso 1 1 calc R . .
C29 C -0.3942(5) 0.9550(4) 0.06501(12) 0.0297(11) Uani 1 1 d . A .
H29A H -0.4543 0.9718 0.0829 0.045 Uiso 1 1 calc R . .
H29B H -0.4215 0.8844 0.0565 0.045 Uiso 1 1 calc R . .
H29C H -0.4108 1.0091 0.0484 0.045 Uiso 1 1 calc R . .
C30 C 0.2721(5) 0.9987(3) 0.12516(10) 0.0212(10) Uani 1 1 d . A .
H30A H 0.3640 0.9704 0.1350 0.032 Uiso 1 1 calc R . .
H30B H 0.2489 1.0670 0.1351 0.032 Uiso 1 1 calc R . .
H30C H 0.2827 1.0099 0.1024 0.032 Uiso 1 1 calc R . .
C31 C 0.1258(6) 0.7055(4) 0.00193(11) 0.0357(13) Uani 1 1 d D . .
H31A H 0.0614 0.6722 -0.0136 0.043 Uiso 1 1 calc R A .
C32 C 0.2282(6) 0.6541(4) 0.02229(12) 0.0321(12) Uani 1 1 d D A .
H32A H 0.2459 0.5792 0.0232 0.039 Uiso 1 1 calc R . .
C33 C 0.3012(6) 0.7320(4) 0.04136(11) 0.0317(11) Uani 1 1 d D A .
H33A H 0.3767 0.7190 0.0574 0.038 Uiso 1 1 calc R . .
C34 C 0.2430(6) 0.8322(4) 0.03256(11) 0.0278(11) Uani 1 1 d D A .
H34A H 0.2720 0.8993 0.0414 0.033 Uiso 1 1 calc R . .
C35 C 0.1344(6) 0.8150(4) 0.00839(11) 0.0336(12) Uani 1 1 d D A .
H35A H 0.0759 0.8689 -0.0020 0.040 Uiso 1 1 calc R . .
C36 C -0.0508(11) 0.5303(7) 0.0601(4) 0.032(2) Uani 0.607(12) 1 d PDU A 1
H36A H 0.0211 0.4786 0.0555 0.039 Uiso 0.607(12) 1 calc PR A 1
C37 C -0.0775(13) 0.5698(10) 0.0903(3) 0.0297(19) Uani 0.607(12) 1 d PDU A 1
H37A H -0.0273 0.5493 0.1097 0.036 Uiso 0.607(12) 1 calc PR A 1
C38 C -0.1913(13) 0.6449(8) 0.0868(3) 0.0274(19) Uani 0.607(12) 1 d PDU A 1
H38A H -0.2317 0.6843 0.1035 0.033 Uiso 0.607(12) 1 calc PR A 1
C39 C -0.2347(11) 0.6515(8) 0.0546(3) 0.0297(19) Uani 0.607(12) 1 d PDU A 1
H39A H -0.3098 0.6966 0.0456 0.036 Uiso 0.607(12) 1 calc PR A 1
C40 C -0.1491(15) 0.5806(10) 0.0380(2) 0.031(2) Uani 0.607(12) 1 d PDU A 1
H40A H -0.1561 0.5686 0.0157 0.037 Uiso 0.607(12) 1 calc PR A 1
C36A C -0.0790(19) 0.5408(12) 0.0464(4) 0.029(2) Uani 0.393(12) 1 d PDU A 2
H36B H -0.0338 0.4971 0.0314 0.035 Uiso 0.393(12) 1 calc PR A 2
C37A C -0.0437(17) 0.5423(13) 0.0792(5) 0.030(2) Uani 0.393(12) 1 d PDU A 2
H37B H 0.0315 0.5021 0.0902 0.036 Uiso 0.393(12) 1 calc PR A 2
C38A C -0.140(2) 0.6141(15) 0.0926(3) 0.031(2) Uani 0.393(12) 1 d PDU A 2
H38B H -0.1432 0.6296 0.1145 0.037 Uiso 0.393(12) 1 calc PR A 2
C39A C -0.2308(17) 0.6595(12) 0.0682(5) 0.030(2) Uani 0.393(12) 1 d PDU A 2
H39B H -0.3052 0.7114 0.0707 0.036 Uiso 0.393(12) 1 calc PR A 2
C40A C -0.192(2) 0.6145(15) 0.0395(4) 0.030(2) Uani 0.393(12) 1 d PDU A 2
H40B H -0.2346 0.6310 0.0190 0.036 Uiso 0.393(12) 1 calc PR A 2
C41 C 0.5254(7) 0.2825(5) 0.14364(14) 0.0421(14) Uani 1 1 d . . .
H41A H 0.4561 0.2360 0.1539 0.063 Uiso 1 1 calc R . .
H41B H 0.5955 0.2386 0.1327 0.063 Uiso 1 1 calc R . .
H41C H 0.4716 0.3288 0.1282 0.063 Uiso 1 1 calc R . .
C42 C 0.6072(6) 0.3510(4) 0.16845(12) 0.0284(11) Uani 1 1 d . . .
C43 C 0.7028(6) 0.4308(4) 0.15949(13) 0.0289(11) Uani 1 1 d . . .
H43A H 0.7149 0.4434 0.1376 0.035 Uiso 1 1 calc R . .
C44 C 0.7803(6) 0.4918(4) 0.18195(13) 0.0294(11) Uani 1 1 d . . .
H44A H 0.8452 0.5458 0.1754 0.035 Uiso 1 1 calc R . .
C45 C 0.7643(6) 0.4749(4) 0.21406(12) 0.0295(12) Uani 1 1 d . . .
H45A H 0.8187 0.5167 0.2294 0.035 Uiso 1 1 calc R . .
C46 C 0.6691(6) 0.3972(4) 0.22347(13) 0.0340(12) Uani 1 1 d . . .
H46A H 0.6573 0.3854 0.2454 0.041 Uiso 1 1 calc R . .
C47 C 0.5902(6) 0.3360(4) 0.20077(12) 0.0308(12) Uani 1 1 d . . .
H47A H 0.5238 0.2832 0.2074 0.037 Uiso 1 1 calc R . .
C48 C 0.5252(7) 0.4330(5) 0.04756(18) 0.0540(18) Uani 1 1 d . . .
H48A H 0.5331 0.4578 0.0696 0.081 Uiso 1 1 calc R . .
H48B H 0.4858 0.4906 0.0338 0.081 Uiso 1 1 calc R . .
H48C H 0.6225 0.4124 0.0410 0.081 Uiso 1 1 calc R . .
C49 C 0.4240(6) 0.3377(4) 0.04483(12) 0.0325(12) Uani 1 1 d . . .
C50 C 0.2998(7) 0.3327(5) 0.06206(13) 0.0409(14) Uani 1 1 d . . .
H50A H 0.2779 0.3902 0.0757 0.049 Uiso 1 1 calc R . .
C51 C 0.2072(7) 0.2450(6) 0.05963(15) 0.0513(17) Uani 1 1 d . . .
H51A H 0.1220 0.2429 0.0715 0.062 Uiso 1 1 calc R . .
C52 C 0.2381(7) 0.1605(5) 0.03997(16) 0.0485(17) Uani 1 1 d . . .
H52A H 0.1749 0.1001 0.0383 0.058 Uiso 1 1 calc R . .
C53 C 0.3612(7) 0.1651(4) 0.02303(13) 0.0392(15) Uani 1 1 d . . .
H53A H 0.3835 0.1072 0.0095 0.047 Uiso 1 1 calc R . .
C54 C 0.4533(6) 0.2525(4) 0.02524(12) 0.0342(13) Uani 1 1 d . . .
H54A H 0.5378 0.2544 0.0132 0.041 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
Yb1 O1 2.000(3) . ?
Yb1 C37A 2.589(15) . ?
Yb1 C38A 2.601(15) . ?
Yb1 C33 2.602(5) . ?
Yb1 C36 2.607(9) . ?
Yb1 C37 2.611(10) . ?
Yb1 C39A 2.617(17) . ?
Yb1 C32 2.621(5) . ?
Yb1 C34 2.621(5) . ?
Yb1 C40A 2.621(16) . ?
Yb1 C36A 2.623(14) . ?
Yb1 C38 2.632(9) . ?
Al1 O1 1.713(3) . ?
Al1 N1 1.919(4) . ?
Al1 N2 1.921(3) . ?
Al1 C30 1.951(5) . ?
N1 C2 1.333(6) . ?
N1 C18 1.443(5) . ?
C1 C2 1.501(6) . ?
N2 C4 1.335(6) . ?
N2 C6 1.450(5) . ?
C2 C3 1.405(6) . ?
C3 C4 1.400(6) . ?
C4 C5 1.521(5) . ?
C6 C7 1.399(6) . ?
C6 C11 1.411(6) . ?
C7 C8 1.399(6) . ?
C7 C15 1.520(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.378(6) . ?
C10 C11 1.396(6) . ?
C11 C12 1.517(6) . ?
C12 C14 1.526(7) . ?
C12 C13 1.541(6) . ?
C15 C16 1.530(7) . ?
C15 C17 1.532(7) . ?
C18 C23 1.404(6) . ?
C18 C19 1.417(6) . ?
C19 C20 1.397(6) . ?
C19 C27 1.520(6) . ?
C20 C21 1.378(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.526(6) . ?
C24 C26 1.522(8) . ?
C24 C25 1.531(7) . ?
C27 C29 1.525(6) . ?
C27 C28 1.530(6) . ?
C31 C32 1.390(7) . ?
C31 C35 1.396(7) . ?
C32 C33 1.406(6) . ?
C33 C34 1.402(6) . ?
C34 C35 1.397(7) . ?
C36 C37 1.399(10) . ?
C36 C40 1.406(10) . ?
C37 C38 1.402(10) . ?
C38 C39 1.395(10) . ?
C39 C40 1.399(10) . ?
C36A C37A 1.401(12) . ?
C36A C40A 1.401(12) . ?
C37A C38A 1.398(12) . ?
C38A C39A 1.404(12) . ?
C39A C40A 1.398(12) . ?
C41 C42 1.515(7) . ?
C42 C43 1.392(7) . ?
C42 C47 1.395(7) . ?
C43 C44 1.379(7) . ?
C44 C45 1.388(7) . ?
C45 C46 1.377(8) . ?
C46 C47 1.393(7) . ?
C48 C49 1.508(8) . ?
C49 C54 1.383(7) . ?
C49 C50 1.384(8) . ?
C50 C51 1.384(9) . ?
C51 C52 1.383(9) . ?
C52 C53 1.368(9) . ?
C53 C54 1.379(8) . ?
