#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101012.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_4101012
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja053933+
_journal_year                    2006
_chemical_formula_moiety         'C18 H16 N2 O5'
_chemical_formula_sum            'C18 H16 N2 O5'
_chemical_formula_weight         340.33
_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                102.004(4)
_cell_angle_beta                 94.342(4)
_cell_angle_gamma                101.493(4)
_cell_formula_units_Z            2
_cell_length_a                   8.360(2)
_cell_length_b                   9.532(2)
_cell_length_c                   11.001(2)
_cell_measurement_temperature    296(2)
_cell_volume                     834.0(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.355
_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               4101012
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
O11 O 0.0261(2) 0.62583(16) 0.63644(14) 0.0799(5) Uani 1 1 d . . .
O12 O 0.19231(17) 0.74024(13) 0.81080(12) 0.0611(4) Uani 1 1 d . . .
O21 O -0.38577(18) 0.19606(17) 0.65927(15) 0.0721(4) Uani 1 1 d . . .
O31 O -0.19069(19) 0.03275(15) 0.84393(13) 0.0715(4) Uani 1 1 d . . .
O32 O -0.14034(16) 0.03822(13) 0.64799(12) 0.0590(4) Uani 1 1 d . . .
N21 N -0.1560(2) 0.34995(18) 0.62476(15) 0.0574(4) Uani 1 1 d . . .
N61 N 0.4526(2) 0.43566(18) 1.24580(15) 0.0588(4) Uani 1 1 d . . .
C1 C 0.0670(2) 0.49218(18) 0.79006(15) 0.0464(4) Uani 1 1 d . . .
C2 C -0.0509(2) 0.36203(18) 0.73137(15) 0.0465(4) Uani 1 1 d . . .
C3 C -0.0458(2) 0.25419(18) 0.80067(16) 0.0459(4) Uani 1 1 d . . .
C4 C 0.1211(2) 0.23925(19) 0.99249(17) 0.0525(5) Uani 1 1 d . . .
H4 H 0.0616 0.1430 0.9809 0.063 Uiso 1 1 calc R . .
C5 C 0.2405(2) 0.2854(2) 1.09355(17) 0.0555(5) Uani 1 1 d . . .
H5 H 0.2544 0.2150 1.1383 0.067 Uiso 1 1 calc R . .
C6 C 0.3433(2) 0.4232(2) 1.13778(16) 0.0501(4) Uani 1 1 d . . .
C7 C 0.3552(2) 0.5485(2) 1.09136(16) 0.0506(4) Uani 1 1 d . . .
H7 H 0.4310 0.6311 1.1374 0.061 Uiso 1 1 calc R . .
C8 C 0.2693(2) 0.56748(19) 0.98565(16) 0.0481(4) Uani 1 1 d . . .
H8 H 0.2968 0.6611 0.9703 0.058 Uiso 1 1 calc R . .
C9 C 0.1480(2) 0.46778(17) 0.89877(15) 0.0429(4) Uani 1 1 d . . .
C10 C 0.0751(2) 0.31502(18) 0.90421(15) 0.0441(4) Uani 1 1 d . . .
C11 C 0.0909(2) 0.6231(2) 0.73764(17) 0.0536(5) Uani 1 1 d . . .
C13 C 0.2244(3) 0.8737(2) 0.7640(2) 0.0793(7) Uani 1 1 d . . .
H13A H 0.1286 0.9170 0.7664 0.095 Uiso 1 1 calc R . .
H13B H 0.2478 0.8512 0.6779 0.095 Uiso 1 1 calc R . .
C14 C 0.3647(4) 0.9764(3) 0.8424(3) 0.0923(8) Uani 1 1 d . . .
H14A H 0.3815 1.0684 0.8174 0.138 Uiso 1 1 d R . .
H14B H 0.4613 0.9367 0.8335 0.138 Uiso 1 1 d R . .
H14C H 0.3438 0.9916 0.9283 0.138 Uiso 1 1 d R . .
C21 C -0.3143(3) 0.2723(2) 0.5972(2) 0.0640(5) Uani 1 1 d . . .
H21B H -0.3725 0.2786 0.5238 0.077 Uiso 1 1 calc R . .
C31 C -0.1363(2) 0.09897(19) 0.76863(18) 0.0513(4) Uani 1 1 d . . .
C33 C -0.2356(3) -0.1121(2) 0.6040(2) 0.0746(6) Uani 1 1 d . . .
H33A H -0.1973 -0.1749 0.6533 0.090 Uiso 1 1 calc R . .
H33B H -0.3508 -0.1155 0.6128 0.090 Uiso 1 1 calc R . .
C34 C -0.2157(3) -0.1630(3) 0.4733(2) 0.0921(8) Uani 1 1 d . . .
H34A H -0.2647 -0.2661 0.4463 0.138 Uiso 1 1 d R . .
H34B H -0.1008 -0.1467 0.4637 0.138 Uiso 1 1 d R . .
H34C H -0.2687 -0.1098 0.4236 0.138 Uiso 1 1 d R . .
C61 C 0.5401(3) 0.4385(3) 1.3319(2) 0.0788(7) Uani 1 1 d . . .
H21A H -0.120(3) 0.413(3) 0.583(2) 0.086(8) Uiso 1 1 d . . .
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
O11 C11 1.208(2) . ?
O12 C11 1.326(2) . ?
O12 C13 1.454(2) . ?
O21 C21 1.203(3) . ?
O31 C31 1.205(2) . ?
O32 C31 1.328(2) . ?
O32 C33 1.456(2) . ?
N21 C21 1.359(3) . ?
N21 C2 1.381(2) . ?
N21 H21A 0.86(3) . ?
N61 C61 1.144(3) . ?
N61 C6 1.412(2) . ?
C1 C9 1.414(2) . ?
C1 C2 1.418(2) . ?
C1 C11 1.465(2) . ?
C2 C3 1.406(2) . ?
C3 C10 1.405(2) . ?
C3 C31 1.477(2) . ?
C4 C5 1.371(3) . ?
C4 C10 1.399(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(2) . ?
C7 C8 1.383(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.478(2) . ?
C13 C14 1.455(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9599 . ?
C14 H14B 0.9601 . ?
C14 H14C 0.9600 . ?
C21 H21B 0.9300 . ?
C33 C34 1.452(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9600 . ?
