#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001684.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_2001684
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 911
_journal_page_last 914
loop_
_publ_author_name
'Agmon, I.'
'Ashkenazi, P.'
'Kaftory, M.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C28 H23 N6 O5'
_chemical_formula_weight 515.53
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 12.673(6)
_cell_length_b 11.431(6)
_cell_length_c 9.439(5)
_cell_angle_alpha 68.49(3)
_cell_angle_beta 111.39(3)
_cell_angle_gamma 97.72(3)
_cell_volume 1184.52
_cell_formula_units_Z 2
_exptl_crystal_density_diffrn 1.446
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 538
_exptl_absorpt_coefficient_mu 0.058
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .5068(2) .4274(2) .7649(3) .0332(8)
O(2) .8673(2) .4420(3) 1.1262(3) .0422(9)
O(3) .9394(2) .1711(3) 1.0359(3) .0431(8)
O(4) .5803(2) .1767(2) .6714(3) .0424(8)
N(1) .6618(2) .5580(3) .7486(3) .0277(8)
N(2) .6755(2) .4131(3) .9852(3) .0276(8)
N(3) .7722(2) .5611(3) .8597(3) .0289(8)
N(4) .8234(2) .3319(3) .8283(3) .0264(8)
N(5) .7531(2) .1375(3) .8861(4) .0305(8)
N(6) .7116(2) .3337(3) .7129(3) .0263(8)
C(1) .7369(3) .5461(3) .5499(4) .0294(8)
C(2) .6550(3) .6168(3) .5771(4) .0314(8)
C(3) .7010(4) .7487(4) .5676(5) .0385(11)
C(4) .8041(4) .7501(4) .6706(5) .0400(11)
C(5) .8557(3) .6209(3) .7780(4) .0324(8)
C(6) .8555(3) .5459(3) .6722(4) .0298(8)
C(7) .9037(3) .4121(4) .7498(5) .0318(8)
C(8) .8994(3) .3603(4) .6220(5) .0390(12)
C(9) .7973(4) .3609(4) .5153(5) .0390(11)
C(10) .7067(3) .4125(4) .5446(4) .0311(8)
C(11) .8321(3) .6136(4) .4952(5) .0367(8)
C(12) .6022(3) .4615(3) .8234(4) .0274(8)
C(13) .7836(3) .4679(3) 1.0051(4) .0300(8)
C(14) .6476(3) .3115(3) 1.1106(4) .0280(8)
C(15) .8500(3) .2081(3) .9272(4) .0307(8)
C(16) .6715(3) .2111(3) .7457(4) .0302(8)
C(17) .7191(3) .2095(4) 1.2029(5) .0372(10)
C(18) .6925(4) .1132(4) 1.3231(5) .0462(12)
C(19) .5939(4) .1168(4) 1.3520(5) .0484(13)
C(20) .5227(4) .2182(4) 1.2596(6) .0469(12)
C(21) .5502(3) .3167(4) 1.1389(5) .0371(10)
C(22) .7415(3) .0058(3) .9634(4) .0329(8)
C(23) .8134(4) -.0780(4) .9710(5) .0425(12)
C(24) .7982(4) -.2061(4) 1.0450(6) .0545(14)
C(25) .7123(5) -.2480(4) 1.1080(6) .0550(15)
C(26) .6432(4) -.1633(4) 1.1009(5) .0518(12)
C(27) .6558(3) -.0350(4) 1.0292(5) .0431(12)
C(E) .0112(7) .0474(5) .5406(10) .098(3)
O(E) -.0410(8) .0239(9) .6579(14) .109(3)
H(2) .572(3) .609(3) .524(4) ?
H(3) .659(3) .820(3) .481(5) ?
H(4) .844(3) .831(3) .670(4) ?
H(5) .924(3) .614(3) .871(4) ?
H(7) .975(3) .395(3) .847(4) ?
H(8) .965(3) .334(4) .618(5) ?
H(9) .780(3) .332(3) .423(4) ?
H(10) .628(3) .405(3) .482(4) ?
H(111) .825(3) .701(3) .463(4) ?
H(112) .856(3) .568(4) .446(5) ?
H(17) .789(3) .209(4) 1.182(5) ?
H(18) .745(4) .051(4) 1.376(6) ?
H(19) .578(3) .046(3) 1.435(4) ?
H(20) .449(4) .219(4) 1.292(6) ?
H(21) .500(3) .379(3) 1.081(4) ?
H(23) .868(3) -.052(3) .937(4) ?
H(24) .847(4) -.253(4) 1.029(5) ?
H(25) .707(4) -.334(4) 1.140(5) ?
H(26) .587(3) -.186(4) 1.135(5) ?
H(27) .603(4) .027(4) 1.042(6) ?
H(81) -.024(4) .123(5) .476(6) ?
H(82) .105(3) .063(3) .634(4) ?