#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101190.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_4101190
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2006
_chemical_formula_sum            'C27 H27 N O4'
_chemical_formula_weight         429.50
_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                104.27(3)
_cell_angle_beta                 97.57(3)
_cell_angle_gamma                97.47(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6131(19)
_cell_length_b                   10.559(2)
_cell_length_c                   11.683(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1122.9(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.270
_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               4101190
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 0.38232(14) 0.03660(11) 0.13101(12) 0.0531(3) Uani 1 1 d . . .
O2 O 0.33775(15) 0.15879(15) 0.55448(12) 0.0617(4) Uani 1 1 d . . .
O3 O 0.44006(13) 0.61663(10) 0.09136(11) 0.0462(3) Uani 1 1 d . . .
H3 H 0.4936 0.6237 0.0433 0.055 Uiso 1 1 calc R . .
O4 O -0.15329(15) 0.32003(13) -0.33526(12) 0.0593(4) Uani 1 1 d . . .
N1 N 0.39212(14) 0.47738(12) 0.08018(12) 0.0367(3) Uani 1 1 d . . .
C1 C 0.3954(2) -0.09819(17) 0.12358(19) 0.0600(5) Uani 1 1 d . . .
H1A H 0.4576 -0.1265 0.0681 0.072 Uiso 1 1 calc R . .
H1B H 0.3033 -0.1530 0.0965 0.072 Uiso 1 1 calc R . .
H1C H 0.4340 -0.1057 0.2012 0.072 Uiso 1 1 calc R . .
C2 C 0.50208(19) 0.13037(17) 0.16513(14) 0.0427(4) Uani 1 1 d . . .
C3 C 0.6406(2) 0.1039(2) 0.17241(17) 0.0559(5) Uani 1 1 d . . .
H3A H 0.6561 0.0167 0.1523 0.067 Uiso 1 1 calc R . .
C4 C 0.7550(2) 0.2065(2) 0.2094(2) 0.0651(6) Uani 1 1 d . . .
H4 H 0.8468 0.1871 0.2128 0.078 Uiso 1 1 calc R . .
C5 C 0.7363(2) 0.3366(2) 0.24116(19) 0.0599(5) Uani 1 1 d . . .
H5 H 0.8142 0.4049 0.2670 0.072 Uiso 1 1 calc R . .
C6 C 0.59804(19) 0.36357(17) 0.23377(15) 0.0446(4) Uani 1 1 d . . .
C7 C 0.48203(18) 0.26228(16) 0.19455(14) 0.0378(4) Uani 1 1 d . . .
C8 C 0.34235(17) 0.31746(14) 0.19655(14) 0.0349(4) Uani 1 1 d . . .
C9 C 0.39535(18) 0.46577(15) 0.20337(14) 0.0380(4) Uani 1 1 d . . .
H9 H 0.3373 0.5243 0.2469 0.046 Uiso 1 1 calc R . .
C10 C 0.54885(19) 0.49450(17) 0.26792(17) 0.0488(4) Uani 1 1 d . . .
H10A H 0.6058 0.5610 0.2413 0.059 Uiso 1 1 calc R . .
H10B H 0.5539 0.5250 0.3540 0.059 Uiso 1 1 calc R . .
C11 C 0.27945(17) 0.30809(14) 0.30944(14) 0.0351(4) Uani 1 1 d . . .
C12 C 0.15615(19) 0.36026(16) 0.32977(16) 0.0452(4) Uani 1 1 d . . .
H12 H 0.1151 0.4037 0.2772 0.054 Uiso 1 1 calc R . .
C13 C 0.0950(2) 0.34774(19) 0.42719(17) 0.0524(5) Uani 1 1 d . . .
H13 H 0.0137 0.3844 0.4403 0.063 Uiso 1 1 calc R . .
C14 C 0.1516(2) 0.28182(18) 0.50611(16) 0.0497(5) Uani 1 1 d . . .
H14 H 0.1089 0.2731 0.5713 0.060 Uiso 1 1 calc R . .
C15 C 0.27259(18) 0.22952(16) 0.48574(14) 0.0427(4) Uani 1 1 d . . .
C16 C 0.33729(18) 0.24403(16) 0.38927(14) 0.0388(4) Uani 1 1 d . . .
H16 H 0.4206 0.2102 0.3782 0.047 Uiso 1 1 calc R . .
C17 C 0.2663(3) 0.1241(3) 0.6438(2) 0.0774(7) Uani 1 1 d . . .
H17A H 0.2642 0.2027 0.7054 0.093 Uiso 1 1 calc R . .
H17B H 0.3156 0.0651 0.6780 0.093 Uiso 1 1 calc R . .
H17C H 0.1707 0.0809 0.6086 0.093 Uiso 1 1 calc R . .
C18 C 0.23033(17) 0.25008(15) 0.08848(14) 0.0369(4) Uani 1 1 d . . .
H18 H 0.1909 0.1624 0.0800 0.044 Uiso 1 1 calc R . .
C19 C 0.18326(16) 0.30614(14) 0.00417(14) 0.0344(4) Uani 1 1 d . . .
C20 C 0.24693(17) 0.44719(15) 0.01408(16) 0.0397(4) Uani 1 1 d . . .
H20A H 0.2473 0.4597 -0.0654 0.048 Uiso 1 1 calc R . .
H20B H 0.1898 0.5070 0.0552 0.048 Uiso 1 1 calc R . .
C21 C 0.07308(17) 0.23554(15) -0.10137(14) 0.0365(4) Uani 1 1 d . . .
C22 C 0.03732(19) 0.09686(16) -0.13575(16) 0.0444(4) Uani 1 1 d . . .
H22 H 0.0815 0.0477 -0.0904 0.053 Uiso 1 1 calc R . .
C23 C -0.0621(2) 0.03296(17) -0.23559(17) 0.0511(5) Uani 1 1 d . . .
H23 H -0.0844 -0.0591 -0.2567 0.061 Uiso 1 1 calc R . .
C24 C -0.13032(19) 0.10297(18) -0.30584(16) 0.0492(4) Uani 1 1 d . . .
H24 H -0.1976 0.0588 -0.3734 0.059 Uiso 1 1 calc R . .
C25 C -0.09604(18) 0.23916(17) -0.27328(15) 0.0432(4) Uani 1 1 d . . .
C26 C 0.00426(18) 0.30418(16) -0.17255(14) 0.0404(4) Uani 1 1 d . . .
H26 H 0.0262 0.3962 -0.1520 0.048 Uiso 1 1 calc R . .
C27 C -0.2601(3) 0.2613(2) -0.4373(2) 0.0760(7) Uani 1 1 d . . .
H27A H -0.2216 0.2017 -0.4963 0.091 Uiso 1 1 calc R . .
H27B H -0.2922 0.3292 -0.4703 0.091 Uiso 1 1 calc R . .
H27C H -0.3387 0.2131 -0.4144 0.091 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
O1 C2 1.361(2) . ?
O1 C1 1.427(2) . ?
O2 C15 1.371(2) . ?
O2 C17 1.417(2) . ?
O3 N1 1.4507(16) . ?
O4 C25 1.370(2) . ?
O4 C27 1.417(2) . ?
N1 C20 1.458(2) . ?
N1 C9 1.471(2) . ?
C2 C3 1.391(3) . ?
C2 C7 1.395(2) . ?
C3 C4 1.380(3) . ?
C4 C5 1.374(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.383(2) . ?
C6 C10 1.497(2) . ?
C7 C8 1.532(2) . ?
C8 C18 1.503(2) . ?
C8 C11 1.541(2) . ?
C8 C9 1.562(2) . ?
C9 C10 1.522(2) . ?
C11 C16 1.382(2) . ?
C11 C12 1.394(2) . ?
C12 C13 1.374(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.375(3) . ?
C15 C16 1.388(2) . ?
C18 C19 1.329(2) . ?
C19 C21 1.482(2) . ?
C19 C20 1.505(2) . ?
C21 C26 1.390(2) . ?
C21 C22 1.402(2) . ?
C22 C23 1.371(3) . ?
C23 C24 1.390(2) . ?
C24 C25 1.377(2) . ?
C25 C26 1.384(2) . ?
