#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:40:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178747 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100174.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_4100174
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja050521s
_journal_year                    2005
_chemical_formula_sum            'C45 H60 Al Dy N2 O'
_chemical_formula_weight         834.43
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.188(2)
_cell_length_b                   19.669(4)
_cell_length_c                   10.536(2)
_cell_measurement_temperature    133(2)
_cell_volume                     1991(1)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.392
_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/m'
_cod_database_code               4100174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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 0.7848(2) 0.2500 1.2384(2) 0.0191(5) Uani 1 2 d S . .
O1 O 0.7662(7) 0.2500 1.0656(6) 0.0303(15) Uani 1 2 d S B .
H1 H 0.830(13) 0.2500 1.057(13) 0.07(5) Uiso 1 2 d S . .
N1 N 0.9026(5) 0.1776(2) 1.3302(4) 0.0209(10) Uani 1 1 d . . .
C1 C 1.0233(6) 0.1260(3) 1.5530(6) 0.0278(14) Uani 1 1 d . . .
H1A H 1.0610 0.0929 1.5049 0.042 Uiso 1 1 calc R . .
H1B H 0.9485 0.1049 1.5785 0.042 Uiso 1 1 calc R . .
H1C H 1.0973 0.1412 1.6341 0.042 Uiso 1 1 calc R . .
C2 C 0.9663(6) 0.1861(3) 1.4633(5) 0.0217(12) Uani 1 1 d . . .
C3 C 0.9829(8) 0.2500 1.5250(8) 0.0222(18) Uani 1 2 d S . .
H3 H 1.024(8) 0.2500 1.617(8) 0.01(2) Uiso 1 2 d S . .
C4 C 0.9150(6) 0.1116(3) 1.2730(5) 0.0213(12) Uani 1 1 d . A .
C6 C 1.0453(7) 0.0349(3) 1.1824(6) 0.0307(14) Uani 1 1 d . A .
H6A H 1.1247 0.0253 1.1573 0.037 Uiso 1 1 calc R . .
C7 C 0.9463(7) -0.0146(3) 1.1672(6) 0.0353(16) Uani 1 1 d . . .
H7A H 0.9572 -0.0578 1.1318 0.042 Uiso 1 1 calc R . .
C8 C 0.8307(7) -0.0010(3) 1.2035(7) 0.0362(16) Uani 1 1 d . . .
H8A H 0.7609 -0.0348 1.1901 0.043 Uiso 1 1 calc R . .
C9 C 0.8144(6) 0.0611(3) 1.2594(6) 0.0276(14) Uani 1 1 d D . .
C10 C 0.6866(7) 0.0712(3) 1.3017(7) 0.0374(16) Uani 1 1 d D . .
H10A H 0.6930 0.1175 1.3428 0.045 Uiso 1 1 calc R . .
C11 C 0.6821(9) 0.0193(4) 1.4078(8) 0.052(2) Uani 1 1 d D . .
H11A H 0.6015 0.0284 1.4362 0.078 Uiso 1 1 calc R . .
H11B H 0.7676 0.0226 1.4856 0.078 Uiso 1 1 calc R . .
H11C H 0.6745 -0.0266 1.3695 0.078 Uiso 1 1 calc R . .
C12 C 0.5540(7) 0.0687(4) 1.1799(8) 0.055(2) Uani 1 1 d D . .
H12A H 0.5587 0.1030 1.1142 0.083 Uiso 1 1 calc R . .
H12B H 0.4735 0.0778 1.2085 0.083 Uiso 1 1 calc R . .
H12C H 0.5444 0.0235 1.1387 0.083 Uiso 1 1 calc R . .
C5 C 1.0325(6) 0.0990(3) 1.2338(6) 0.0262(13) Uani 1 1 d D . .
C13 C 1.1518(14) 0.1499(8) 1.2576(17) 0.032(3) Uani 0.60(3) 1 d PDU A 1
H13A H 1.1228 0.1935 1.2895 0.038 Uiso 0.60(3) 1 calc PR A 1
C14 C 1.182(2) 0.1645(11) 1.1279(18) 0.034(4) Uani 0.60(3) 1 d PDU A 1
H14A H 1.0972 0.1816 1.0596 0.051 Uiso 0.60(3) 1 calc PR A 1
H14B H 1.2119 0.1226 1.0955 0.051 Uiso 0.60(3) 1 calc PR A 1
H14C H 1.2555 0.1988 1.1452 0.051 Uiso 0.60(3) 1 calc PR A 1
C15 C 1.2841(14) 0.1248(12) 1.3666(14) 0.043(4) Uani 0.60(3) 1 d PDU A 1
H15A H 1.2638 0.1158 1.4496 0.065 Uiso 0.60(3) 1 calc PR A 1
H15B H 1.3566 0.1597 1.3836 0.065 Uiso 0.60(3) 1 calc PR A 1
H15C H 1.3164 0.0829 1.3361 0.065 Uiso 0.60(3) 1 calc PR A 1
C13A C 1.134(2) 0.1558(12) 1.229(2) 0.030(3) Uani 0.40(3) 1 d PDU A 2
H13B H 1.0826 0.2000 1.2184 0.036 Uiso 0.40(3) 1 calc PR A 2
C14A C 1.185(3) 0.1478(17) 1.110(3) 0.032(5) Uani 0.40(3) 1 d PDU A 2
H14D H 1.1059 0.1478 1.0260 0.048 Uiso 0.40(3) 1 calc PR A 2
H14E H 1.2363 0.1049 1.1181 0.048 Uiso 0.40(3) 1 calc PR A 2
H14F H 1.2475 0.1857 1.1087 0.048 Uiso 0.40(3) 1 calc PR A 2
C15A C 1.256(2) 0.1590(16) 1.360(2) 0.039(4) Uani 0.40(3) 1 d PDU A 2
H15D H 1.2220 0.1643 1.4358 0.058 Uiso 0.40(3) 1 calc PR A 2
H15E H 1.3157 0.1978 1.3571 0.058 Uiso 0.40(3) 1 calc PR A 2
H15F H 1.3106 0.1169 1.3710 0.058 Uiso 0.40(3) 1 calc PR A 2
C16 C 0.6084(9) 0.2500 1.2744(8) 0.029(2) Uani 1 2 d S . .
H16A H 0.5459 0.2841 1.2175 0.043 Uiso 0.50 1 calc PR . .
H16B H 0.6257 0.2610 1.3693 0.043 Uiso 0.50 1 calc PR . .
H16C H 0.5653 0.2050 1.2545 0.043 Uiso 0.50 1 calc PR . .
C17 C 0.7295(8) 0.1690(4) 0.6726(7) 0.053(2) Uani 1 1 d D B .
H17A H 0.7346 0.1900 0.5931 0.063 Uiso 1 1 calc R . .
C18 C 0.6173(8) 0.1340(4) 0.6837(7) 0.059(2) Uani 1 1 d D B .
H18A H 0.5313 0.1269 0.6135 0.070 Uiso 1 1 calc R . .
C19 C 0.6511(7) 0.1109(3) 0.8150(8) 0.049(2) Uani 1 1 d D . .
H19A H 0.5926 0.0853 0.8510 0.059 Uiso 1 1 calc R . .
C20 C 0.7855(7) 0.1318(3) 0.8841(6) 0.0395(17) Uani 1 1 d D . .
H20A H 0.8359 0.1225 0.9759 0.047 Uiso 1 1 calc R . .
C21 C 0.8343(7) 0.1685(4) 0.7970(7) 0.0445(18) Uani 1 1 d D . .
H21A H 0.9230 0.1895 0.8183 0.053 Uiso 1 1 calc R . .
Dy1 Dy 0.63157(4) 0.2500 0.82703(4) 0.02448(15) Uani 1 2 d SD . .
C22 C 0.4121(17) 0.2973(7) 0.8918(13) 0.035(5) Uani 0.50 1 d PDU B -1
H22A H 0.4308 0.3344 0.9532 0.042 Uiso 0.50 1 calc PR B -1
C23 C 0.3714(18) 0.3022(9) 0.7531(13) 0.034(5) Uani 0.50 1 d PDU B -1
H23A H 0.3581 0.3432 0.7027 0.040 Uiso 0.50 1 calc PR B -1
C24 C 0.3532(12) 0.2368(9) 0.7001(10) 0.035(6) Uani 0.50 1 d PDU B -1
H24A H 0.3267 0.2252 0.6074 0.042 Uiso 0.50 1 calc PR B -1
C25 C 0.3808(18) 0.1916(9) 0.8069(14) 0.038(4) Uani 0.50 1 d PDU B -1
H25A H 0.3735 0.1435 0.7997 0.045 Uiso 0.50 1 calc PR B -1
C26 C 0.4208(17) 0.2286(7) 0.9259(12) 0.032(6) Uani 0.50 1 d PDU B -1
H26A H 0.4490 0.2104 1.0144 0.038 Uiso 0.50 1 calc PR B -1
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 1.766(6) . ?
Al1 N1 1.905(5) 4_565 ?
Al1 N1 1.905(5) . ?
Al1 C16 1.956(9) . ?
O1 Dy1 2.431(6) . ?
N1 C2 1.345(7) . ?
N1 C4 1.454(7) . ?
C1 C2 1.503(8) . ?
C2 C3 1.400(7) . ?
C3 C2 1.400(7) 4_565 ?
C4 C9 1.401(8) . ?
C4 C5 1.412(8) . ?
C6 C7 1.373(9) . ?
C6 C5 1.395(8) . ?
C7 C8 1.380(9) . ?
C8 C9 1.390(9) . ?
C9 C10 1.523(8) . ?
C10 C12 1.523(9) . ?
C10 C11 1.526(8) . ?
C5 C13 1.530(11) . ?
C5 C13A 1.532(14) . ?
C13 C14 1.524(11) . ?
C13 C15 1.532(12) . ?
C13A C15A 1.523(13) . ?
C13A C14A 1.524(14) . ?
C17 C18 1.372(9) . ?
C17 C21 1.388(8) . ?
C17 Dy1 2.695(7) . ?
C18 C19 1.387(9) . ?
C18 Dy1 2.713(7) . ?
C19 C20 1.382(8) . ?
C19 Dy1 2.749(7) . ?
C20 C21 1.384(8) . ?
C20 Dy1 2.757(7) . ?
C21 Dy1 2.715(7) . ?
Dy1 C17 2.695(7) 4_565 ?
Dy1 C23 2.705(15) . ?
Dy1 C23 2.705(15) 4_565 ?
Dy1 C22 2.711(14) . ?
Dy1 C22 2.711(14) 4_565 ?
Dy1 C26 2.713(14) 4_565 ?
Dy1 C26 2.713(14) . ?
Dy1 C18 2.713(7) 4_565 ?
Dy1 C21 2.715(7) 4_565 ?
C22 C23 1.384(12) . ?
C22 C26 1.394(12) . ?
C23 C24 1.390(13) . ?
C24 C25 1.388(12) . ?
C25 C26 1.388(12) . ?
