#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100442.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_4100442
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H30 N2 O3'
_chemical_formula_weight         466.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.645(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6660(16)
_cell_length_b                   14.2237(15)
_cell_length_c                   11.4188(12)
_cell_measurement_temperature    223(2)
_cell_volume                     2482.7(4)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.248
_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/c'
_cod_database_code               4100442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.76715(9) 0.43772(11) 0.73257(13) 0.0469(4) Uani 1 1 d . . .
O2 O 0.60392(11) -0.01182(12) 0.58156(16) 0.0631(5) Uani 1 1 d . . .
O3 O 0.80915(9) 0.75442(10) 0.31645(14) 0.0498(4) Uani 1 1 d . . .
N1 N 0.68214(10) 0.37751(12) 0.56318(15) 0.0352(4) Uani 1 1 d . . .
H1N H 0.6802(13) 0.3463(15) 0.495(2) 0.042 Uiso 1 1 d . . .
N2 N 0.55087(11) 0.31605(12) 0.39258(16) 0.0421(5) Uani 1 1 d . . .
C1 C 0.83873(12) 0.35717(13) 0.59338(18) 0.0346(5) Uani 1 1 d . . .
H1 H 0.8188 0.3417 0.5072 0.042 Uiso 1 1 calc R . .
C2 C 0.87311(13) 0.26459(14) 0.66061(19) 0.0403(5) Uani 1 1 d . . .
H2 H 0.9199 0.2411 0.6223 0.048 Uiso 1 1 calc R . .
C3 C 0.91677(14) 0.28357(17) 0.7915(2) 0.0497(6) Uani 1 1 d . . .
H3A H 0.8732 0.3075 0.8338 0.060 Uiso 1 1 calc R . .
H3B H 0.9403 0.2247 0.8301 0.060 Uiso 1 1 calc R . .
C4 C 0.99041(15) 0.35494(17) 0.8009(2) 0.0526(6) Uani 1 1 d . . .
H4A H 1.0372 0.3275 0.7672 0.063 Uiso 1 1 calc R . .
H4B H 1.0147 0.3687 0.8858 0.063 Uiso 1 1 calc R . .
C5 C 0.96013(14) 0.44630(16) 0.7354(2) 0.0456(5) Uani 1 1 d . . .
H5A H 0.9200 0.4787 0.7767 0.055 Uiso 1 1 calc R . .
H5B H 1.0108 0.4872 0.7382 0.055 Uiso 1 1 calc R . .
C6 C 0.91440(12) 0.42973(14) 0.60525(18) 0.0380(5) Uani 1 1 d . . .
H6 H 0.9586 0.4001 0.5670 0.046 Uiso 1 1 calc R . .
C7 C 0.76003(13) 0.39586(13) 0.63678(18) 0.0338(5) Uani 1 1 d . . .
C8 C 0.59707(13) 0.39050(13) 0.58294(18) 0.0361(5) Uani 1 1 d . . .
C9 C 0.57795(14) 0.43206(15) 0.6832(2) 0.0442(5) Uani 1 1 d . . .
H9 H 0.6231 0.4539 0.7456 0.053 Uiso 1 1 calc R . .
C10 C 0.48958(16) 0.44139(16) 0.6909(2) 0.0525(6) Uani 1 1 d . . .
H10 H 0.4769 0.4695 0.7596 0.063 Uiso 1 1 calc R . .
C11 C 0.42264(15) 0.41138(16) 0.6030(2) 0.0531(7) Uani 1 1 d . . .
H11 H 0.3646 0.4198 0.6106 0.064 Uiso 1 1 calc R . .
C12 C 0.44013(13) 0.36722(15) 0.4994(2) 0.0447(6) Uani 1 1 d . . .
C13 C 0.37512(15) 0.33322(18) 0.4034(3) 0.0591(7) Uani 1 1 d . . .
H13 H 0.3157 0.3388 0.4055 0.071 Uiso 1 1 calc R . .
C14 C 0.39871(16) 0.29198(18) 0.3069(3) 0.0613(7) Uani 1 1 d . . .
H14 H 0.3561 0.2684 0.2426 0.074 Uiso 1 1 calc R . .
C15 C 0.48762(15) 0.28574(16) 0.3061(2) 0.0519(6) Uani 1 1 d . . .
H15 H 0.5030 0.2579 0.2389 0.062 Uiso 1 1 calc R . .
C16 C 0.52811(13) 0.35693(14) 0.48974(19) 0.0378(5) Uani 1 1 d . . .
C17 C 0.80378(14) 0.18873(14) 0.64208(19) 0.0396(5) Uani 1 1 d . . .
C18 C 0.73916(14) 0.18446(15) 0.70965(19) 0.0438(6) Uani 1 1 d . . .
H18 H 0.7400 0.2285 0.7713 0.053 Uiso 1 1 calc R . .
C19 C 0.67445(14) 0.11693(16) 0.6875(2) 0.0477(6) Uani 1 1 d . . .
H19 H 0.6320 0.1152 0.7343 0.057 Uiso 1 1 calc R . .
C20 C 0.67158(14) 0.05166(15) 0.5968(2) 0.0465(6) Uani 1 1 d . . .
C21 C 0.73440(16) 0.05387(16) 0.5288(2) 0.0509(6) Uani 1 1 d . . .
H21 H 0.7331 0.0100 0.4669 0.061 Uiso 1 1 calc R . .
C22 C 0.79956(15) 0.12189(15) 0.5535(2) 0.0479(6) Uani 1 1 d . . .
H22 H 0.8427 0.1224 0.5077 0.057 Uiso 1 1 calc R . .
C23 C 0.59960(19) -0.08399(18) 0.4953(3) 0.0664(7) Uani 1 1 d . . .
H23A H 0.5487 -0.1230 0.4948 0.100 Uiso 1 1 calc R . .
H23B H 0.6521 -0.1222 0.5153 0.100 Uiso 1 1 calc R . .
H23C H 0.5950 -0.0563 0.4165 0.100 Uiso 1 1 calc R . .
C24 C 0.88464(12) 0.51804(14) 0.53290(18) 0.0354(5) Uani 1 1 d . . .
C25 C 0.88896(13) 0.60685(14) 0.58372(19) 0.0415(5) Uani 1 1 d . . .
H25 H 0.9096 0.6131 0.6671 0.050 Uiso 1 1 calc R . .
C26 C 0.86372(14) 0.68707(15) 0.5151(2) 0.0433(5) Uani 1 1 d . . .
H26 H 0.8675 0.7464 0.5522 0.052 Uiso 1 1 calc R . .
C27 C 0.83330(12) 0.67938(14) 0.39307(19) 0.0379(5) Uani 1 1 d . . .
C28 C 0.82620(13) 0.59134(15) 0.34006(19) 0.0418(5) Uani 1 1 d . . .
H28 H 0.8039 0.5852 0.2570 0.050 Uiso 1 1 calc R . .
C29 C 0.85191(13) 0.51277(15) 0.40936(19) 0.0414(5) Uani 1 1 d . . .
H29 H 0.8472 0.4535 0.3720 0.050 Uiso 1 1 calc R . .
C30 C 0.81892(17) 0.84542(16) 0.3678(2) 0.0605(7) Uani 1 1 d . . .
H30A H 0.7965 0.8918 0.3065 0.091 Uiso 1 1 calc R . .
H30B H 0.8804 0.8576 0.4011 0.091 Uiso 1 1 calc R . .
H30C H 0.7866 0.8493 0.4311 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 C7 1.229(2) . ?
O2 C20 1.374(3) . ?
O2 C23 1.414(3) . ?
O3 C27 1.379(2) . ?
O3 C30 1.416(3) . ?
N1 C7 1.347(3) . ?
N1 C8 1.412(2) . ?
N2 C15 1.309(3) . ?
N2 C16 1.367(3) . ?
C1 C7 1.528(3) . ?
C1 C6 1.555(3) . ?
C1 C2 1.560(3) . ?
C2 C17 1.513(3) . ?
C2 C3 1.526(3) . ?
C3 C4 1.523(3) . ?
C4 C5 1.522(3) . ?
C5 C6 1.521(3) . ?
C6 C24 1.519(3) . ?
C8 C9 1.378(3) . ?
C8 C16 1.423(3) . ?
C9 C10 1.412(3) . ?
C10 C11 1.352(3) . ?
C11 C12 1.419(3) . ?
C12 C13 1.409(3) . ?
C12 C16 1.414(3) . ?
C13 C14 1.368(4) . ?
C14 C15 1.398(3) . ?
C17 C22 1.379(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.379(3) . ?
C19 C20 1.385(3) . ?
C20 C21 1.380(3) . ?
C21 C22 1.390(3) . ?
C24 C25 1.386(3) . ?
C24 C29 1.394(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.385(3) . ?
C28 C29 1.378(3) . ?
