#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100108.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_4100108
loop_
_publ_author_name
'Jeremiah A Marsden'
'MIke M. Haley'
'Fusen Han'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044175a
_journal_year                    2005
_chemical_formula_sum            'C54 H54 N4 O4'
_chemical_formula_weight         823.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.913(4)
_cell_angle_beta                 90.637(4)
_cell_angle_gamma                103.570(3)
_cell_formula_units_Z            2
_cell_length_a                   13.001(2)
_cell_length_b                   13.594(2)
_cell_length_c                   14.847(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2334.1(7)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O1 O 1.1339(3) -0.0481(3) 0.1146(3) 0.0587(14) Uani 1 1 d . . .
O2 O 1.0177(3) -0.2067(4) 0.0540(4) 0.0841(19) Uani 1 1 d . . .
O3 O 0.3350(3) -0.6114(3) -0.0342(3) 0.0601(14) Uani 1 1 d . . .
O4 O 0.1720(4) -0.6009(3) -0.0349(3) 0.0662(15) Uani 1 1 d . . .
N1 N 1.0419(4) -0.1061(5) 0.0893(4) 0.0472(16) Uani 1 1 d . . .
N2 N 0.2673(5) -0.5573(4) -0.0208(4) 0.0459(15) Uani 1 1 d . . .
N3 N 0.5123(4) 1.0113(4) 0.3631(3) 0.0345(13) Uani 1 1 d . . .
N4 N -0.1446(4) 0.5553(4) 0.3309(4) 0.0464(15) Uani 1 1 d . . .
C1 C 0.9560(5) -0.0494(5) 0.0986(4) 0.0339(16) Uani 1 1 d . . .
C2 C 0.9831(4) 0.0645(5) 0.1305(4) 0.0394(17) Uani 1 1 d . . .
H2 H 1.0556 0.1058 0.1457 0.047 Uiso 1 1 calc R . .
C3 C 0.9017(4) 0.1171(5) 0.1398(4) 0.0328(16) Uani 1 1 d . . .
H3 H 0.9184 0.1952 0.1607 0.039 Uiso 1 1 calc R . .
C4 C 0.7962(5) 0.0564(5) 0.1187(4) 0.0315(16) Uani 1 1 d . . .
C5 C 0.7720(4) -0.0582(5) 0.0868(4) 0.0368(17) Uani 1 1 d . . .
H5 H 0.6996 -0.1000 0.0720 0.044 Uiso 1 1 calc R . .
C6 C 0.8526(4) -0.1121(5) 0.0766(4) 0.0315(16) Uani 1 1 d . . .
H6 H 0.8364 -0.1902 0.0550 0.038 Uiso 1 1 calc R . .
C7 C 0.7105(5) 0.1094(5) 0.1295(4) 0.0345(16) Uani 1 1 d . . .
C8 C 0.6370(4) 0.1488(4) 0.1391(4) 0.0306(16) Uani 1 1 d . . .
C9 C 0.5440(4) 0.1910(5) 0.1503(4) 0.0274(15) Uani 1 1 d . . .
C10 C 0.4426(4) 0.1177(5) 0.1397(4) 0.0286(15) Uani 1 1 d . . .
C11 C 0.4278(4) 0.0023(5) 0.1176(4) 0.0301(16) Uani 1 1 d . . .
C12 C 0.4073(4) -0.0937(5) 0.0983(4) 0.0339(16) Uani 1 1 d . . .
C13 C 0.3724(4) -0.2120(5) 0.0687(4) 0.0301(15) Uani 1 1 d . . .
C14 C 0.4446(4) -0.2762(5) 0.0550(4) 0.0328(16) Uani 1 1 d . . .
H14 H 0.5188 -0.2416 0.0655 0.039 Uiso 1 1 calc R . .
C15 C 0.4110(5) -0.3878(5) 0.0268(4) 0.0361(17) Uani 1 1 d . . .
H15 H 0.4613 -0.4303 0.0187 0.043 Uiso 1 1 calc R . .
C16 C 0.3041(5) -0.4380(5) 0.0104(4) 0.0363(17) Uani 1 1 d . . .
C17 C 0.2298(5) -0.3770(5) 0.0229(4) 0.0457(19) Uani 1 1 d . . .
H17 H 0.1558 -0.4128 0.0106 0.055 Uiso 1 1 calc R . .
C18 C 0.2637(5) -0.2643(5) 0.0530(4) 0.0436(18) Uani 1 1 d . . .
H18 H 0.2131 -0.2218 0.0632 0.052 Uiso 1 1 calc R . .
C19 C 0.5525(4) 0.3019(4) 0.1732(4) 0.0309(16) Uani 1 1 d . . .
H19 H 0.6208 0.3504 0.1805 0.037 Uiso 1 1 calc R . .
C20 C 0.3537(4) 0.1612(4) 0.1517(4) 0.0337(16) Uani 1 1 d . . .
H20 H 0.2851 0.1127 0.1434 0.040 Uiso 1 1 calc R . .
C21 C 0.3613(4) 0.2715(5) 0.1751(4) 0.0303(16) Uani 1 1 d . . .
C22 C 0.4621(5) 0.3441(5) 0.1857(4) 0.0291(15) Uani 1 1 d . . .
C23 C 0.4733(4) 0.4596(5) 0.2112(4) 0.0338(16) Uani 1 1 d . . .
C24 C 0.4781(4) 0.5558(5) 0.2338(4) 0.0348(16) Uani 1 1 d . . .
C25 C 0.4856(5) 0.6714(5) 0.2643(4) 0.0338(16) Uani 1 1 d . . .
C26 C 0.5788(5) 0.7435(5) 0.2618(4) 0.0385(17) Uani 1 1 d . . .
H26 H 0.6381 0.7156 0.2381 0.046 Uiso 1 1 calc R . .
C27 C 0.5881(5) 0.8553(4) 0.2930(4) 0.0366(17) Uani 1 1 d . . .
H27 H 0.6535 0.9030 0.2909 0.044 Uiso 1 1 calc R . .
C28 C 0.5008(4) 0.8998(5) 0.3282(4) 0.0304(15) Uani 1 1 d . . .
C29 C 0.4054(4) 0.8249(4) 0.3254(4) 0.0321(16) Uani 1 1 d . . .
H29 H 0.3444 0.8515 0.3448 0.038 Uiso 1 1 calc R . .
C30 C 0.3974(5) 0.7143(5) 0.2955(4) 0.0360(16) Uani 1 1 d . . .
H30 H 0.3316 0.6659 0.2957 0.043 Uiso 1 1 calc R . .
C31 C 0.6044(4) 1.0853(4) 0.3479(4) 0.0367(17) Uani 1 1 d . . .
H31A H 0.5824 1.1483 0.3432 0.044 Uiso 1 1 calc R . .
H31B H 0.6295 1.0454 0.2845 0.044 Uiso 1 1 calc R . .
C32 C 0.6971(4) 1.1304(5) 0.4304(4) 0.0382(17) Uani 1 1 d . . .
H32A H 0.6747 1.1775 0.4926 0.046 Uiso 1 1 calc R . .
H32B H 0.7141 1.0677 0.4401 0.046 Uiso 1 1 calc R . .
C33 C 0.7969(5) 1.1977(5) 0.4075(5) 0.0510(19) Uani 1 1 d . . .
H33A H 0.8223 1.1492 0.3481 0.061 Uiso 1 1 calc R . .
H33B H 0.7786 1.2572 0.3930 0.061 Uiso 1 1 calc R . .
C34 C 0.8862(5) 1.2493(5) 0.4926(5) 0.071(2) Uani 1 1 d . . .
H34A H 0.8638 1.3028 0.5499 0.106 Uiso 1 1 calc R . .
H34B H 0.9501 1.2870 0.4729 0.106 Uiso 1 1 calc R . .
H34C H 0.9021 1.1911 0.5095 0.106 Uiso 1 1 calc R . .
C35 C 0.4334(4) 1.0627(4) 0.4214(4) 0.0372(17) Uani 1 1 d . . .
H35A H 0.4716 1.1342 0.4745 0.045 Uiso 1 1 calc R . .
H35B H 0.3963 1.0144 0.4530 0.045 Uiso 1 1 calc R . .
C36 C 0.3503(4) 1.0833(4) 0.3628(4) 0.0357(16) Uani 1 1 d . . .
H36A H 0.3138 1.0128 0.3077 0.043 Uiso 1 1 calc R . .
H36B H 0.3862 1.1354 0.3344 0.043 Uiso 1 1 calc R . .
C37 C 0.2678(4) 1.1308(5) 0.4263(4) 0.0426(18) Uani 1 1 d . . .
H37A H 0.3045 1.1989 0.4837 0.051 Uiso 1 1 calc R . .
H37B H 0.2285 1.0766 0.4513 0.051 Uiso 1 1 calc R . .
C38 C 0.1880(5) 1.1580(5) 0.3673(4) 0.0530(19) Uani 1 1 d . . .
H38A H 0.2256 1.2177 0.3489 0.080 Uiso 1 1 calc R . .
H38B H 0.1322 1.1815 0.4079 0.080 Uiso 1 1 calc R . .
H38C H 0.1557 1.0921 0.3077 0.080 Uiso 1 1 calc R . .
C39 C 0.2676(5) 0.3126(4) 0.1914(4) 0.0337(16) Uani 1 1 d . . .
C40 C 0.1924(5) 0.3507(5) 0.2095(5) 0.0402(18) Uani 1 1 d . . .
C41 C 0.1024(5) 0.3979(5) 0.2366(5) 0.0344(16) Uani 1 1 d . . .
C42 C 0.0709(5) 0.4581(5) 0.1896(5) 0.055(2) Uani 1 1 d . . .
H42 H 0.1061 0.4646 0.1356 0.066 Uiso 1 1 calc R . .
C43 C -0.0112(5) 0.5091(5) 0.2198(5) 0.056(2) Uani 1 1 d . . .
H43 H -0.0316 0.5494 0.1859 0.067 Uiso 1 1 calc R . .
C44 C -0.0636(5) 0.5017(5) 0.2987(5) 0.0354(16) Uani 1 1 d . . .
C45 C -0.0348(4) 0.4376(4) 0.3447(4) 0.0370(16) Uani 1 1 d . . .
H45 H -0.0714 0.4286 0.3972 0.044 Uiso 1 1 calc R . .
C46 C 0.0476(4) 0.3874(4) 0.3131(4) 0.0382(17) Uani 1 1 d . . .
H46 H 0.0667 0.3447 0.3450 0.046 Uiso 1 1 calc R . .
C47 C -0.1760(5) 0.6207(6) 0.2840(5) 0.064(2) Uani 1 1 d . . .
H47A H -0.2503 0.6242 0.2950 0.076 Uiso 1 1 calc R . .
H47B H -0.1731 0.5853 0.2122 0.076 Uiso 1 1 calc R . .
C48 C -0.1019(6) 0.7386(7) 0.3258(9) 0.151(5) Uani 1 1 d . . .
H48A H -0.0927 0.7630 0.3982 0.182 Uiso 1 1 calc R . .
H48B H -0.0315 0.7318 0.3033 0.182 Uiso 1 1 calc R . .
C49 C -0.1208(6) 0.8174(7) 0.3101(8) 0.143(5) Uani 1 1 d . . .
H49A H -0.1891 0.8269 0.3366 0.171 Uiso 1 1 calc R . .
H49B H -0.1351 0.7906 0.2378 0.171 Uiso 1 1 calc R . .
C50 C -0.0484(6) 0.9305(6) 0.3443(5) 0.091(3) Uani 1 1 d . . .
H50A H -0.0466 0.9686 0.4157 0.137 Uiso 1 1 calc R . .
H50B H -0.0744 0.9720 0.3119 0.137 Uiso 1 1 calc R . .
H50C H 0.0235 0.9254 0.3278 0.137 Uiso 1 1 calc R . .
C51 C -0.1889(5) 0.5619(5) 0.4234(4) 0.0434(18) Uani 1 1 d . . .
H51A H -0.2035 0.6352 0.4564 0.052 Uiso 1 1 calc R . .
H51B H -0.1346 0.5566 0.4673 0.052 Uiso 1 1 calc R . .
C52 C -0.2896(5) 0.4738(5) 0.4104(4) 0.0438(18) Uani 1 1 d . . .
H52A H -0.2769 0.4002 0.3733 0.053 Uiso 1 1 calc R . .
H52B H -0.3461 0.4825 0.3711 0.053 Uiso 1 1 calc R . .
C53 C -0.3277(5) 0.4789(5) 0.5085(5) 0.056(2) Uani 1 1 d . . .
H53A H -0.3368 0.5537 0.5469 0.067 Uiso 1 1 calc R . .
H53B H -0.2724 0.4666 0.5464 0.067 Uiso 1 1 calc R . .
C54 C -0.4325(5) 0.3933(5) 0.4961(5) 0.066(2) Uani 1 1 d . . .
H54A H -0.4853 0.3993 0.4521 0.100 Uiso 1 1 calc R . .
H54B H -0.4585 0.4067 0.5604 0.100 Uiso 1 1 calc R . .
H54C H -0.4211 0.3190 0.4677 0.100 Uiso 1 1 calc R . .
