#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000693.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_2000693
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1479
_journal_page_last  1484
loop_
_publ_author_name
 'Agmon, I.'
 'Ashkenazi, P.'
 'Kaftory, M.'
_chemical_formula_sum  'C20 H19 N3 O4'
_chemical_formula_weight  365.38
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  26.724(13)
_cell_length_b  11.985(6)
_cell_length_c  11.453(6)
_cell_angle_alpha  90.
_cell_angle_beta  99.96(2)
_cell_angle_gamma  90.
_cell_volume  3612.96
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.343
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1536
_exptl_absorpt_coefficient_mu  0.057
_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)A -.05990(10)
     -.0475(2) .1028(2) .0541(5)
 O(2)A -.07800(10)
     .2451(2) .3451(2) .0528(5)
 O(3)A .13170(10)
       .2015(2) .2517(2) .0552(5)
 O(4)A .10870(10)
       -.0059(2) .5158(2) .0529(5)
 N(1)A -.00600(10)
     .0270(2) .2650(2) .0354(5)
 N(2)A -.08530(10)
     .0924(2) .2192(2) .0380(5)
 N(3)A -.01210(10)
     .1212(2) .3416(2) .0344(5)
 C(1)A .04150(10)
       .0390(2) .2104(2) .0372(6)
 C(2)A .03470(10)
       .1482(2) .1464(2) .0435(7)
 C(3)A .02800(10)
       .2338(3) .2136(2) .0405(7)
 C(4)A .02970(10)
       .2063(2) .3413(2) .0344(6)
 C(5)A .07820(10)
       .1465(2) .3940(2) .0348(6)
 C(6)A .08570(10)
       .0440(2) .3158(2) .0386(6)
 C(7)A -.05100(10)
     .0179(2) .1851(2) .0376(7)
 C(8)A -.06060(10)
     .1626(2) .3068(2) .0370(6)
 C(9)A -.13560(10)
     .1112(2) .1580(2) .0390(7)
 C(10)A -.14310(10)
      .1545(3) .0449(3) .0566(8)
 C(11)A -.19130(10)
      .1765(3) -.0119(3) .0722(11)
 C(12)A -.23250(10)
      .1548(3) .0428(4) .0753(11)
 C(13)A -.22430(10)
      .1116(3) .1543(4) .0739(11)
 C(14)A -.17620(10)
      .0885(3) .2133(3) .0583(8)
 C(15)A .13080(10)
     .1906(2) .3768(2) .0448(7)
 C(16)A .13830(10)
     .0923(2) .3035(2) .0486(7)
 C(17)A .08100(10)
     .0958(3) .5169(2) .0430(7)
 C(18)A .09070(10)
     -.0542(2) .4011(3) .0493(8)
 C(19)A .1851(2) .0292(4) .2879(5) .0851(14)
 C(20)A .16470(10)
     .2661(4) .4567(3) .0593(9)
 O(1)B .42730(10)
       .2570(2) .5974(2) .0497(5)
 O(2)B .42940(10)
       -.0536(2) .8284(2) .0559(5)
 O(3)B .63570(10)
       .1480(2) .8657(2) .0642(5)
 O(4)B .59970(10)
       -.0310(2) .5658(2) .0519(5)
 N(1)B .48820(10)
       .12130(10)
       .6545(2) .0334(5)
 N(2)B .41250(10)
       .1003(2) .7061(2) .0378(5)
 N(3)B .48870(10)
       .0227(2) .7273(2) .0347(5)
 C(1)B .53380(10)
       .1942(2) .6939(2) .0398(7)
 C(2)B .53420(10)
       .2158(3) .8235(3) .0496(8)
 C(3)B .53590(10)
       .1254(3) .8883(3) .0512(8)
 C(4)B .53570(10)
       .0177(2) .8211(2) .0389(6)
 C(5)B .57980(10)
       .0135(2) .7518(2) .0361(6)
 C(6)B .57920(10)
       .1224(2) .6763(2) .0394(6)
 C(7)B .44100(10)
       .1706(2) .6470(2) .0360(6)
 C(8)B .44220(10)
       .0162(2) .7634(2) .0380(6)
 C(9)B .36010(10)
       .1179(2) .7146(2) .0418(7)
 C(10)B .34790(10)
     .1530(2) .8200(3) .0496(8)
 C(11)B .29750(10)
     .1722(3) .8273(3) .0619(9)
 C(12)B .26040(10)
     .1545(3) .7303(3) .0679(10)
 C(13)B .27330(10)
     .1189(3) .6265(3) .0763(11)
 C(14)B .32340(10)
     .1006(3) .6171(3) .0639(9)
 C(15)B .63520(10)
     .0414(2) .8084(2) .0481(7)
 C(16)B .63380(10)
     .1454(2) .7396(3) .0520(7)
 C(17)B .57810(10)
     -.0784(2) .6604(2) .0443(7)
 C(18)B .57850(10)
     .0787(3) .5519(2) .0481(8)
 C(19)B .6740(2) .2099(5) .6914(6) .0899(15)
 C(20)B .67600(10)
     -.0401(4) .8534(4) .0716(11)
 H(1)A .0456(8) -.0217(19) .1615(18) ?
 H(2)A .0355(10) .155(2)   .068(2)   ?
 H(3)A .0237(10) .301(2)   .188(2)   ?
 H(4)A .0215(8) .2635(19) .3929(18) ?
 H(10)A -.1115(12) .171(3)   .011(3)   ?
 H(11)A -.1958(11) .208(2)   -.091(3)   ?
 H(12)A -.2646(12) .173(3)   -.001(3)   ?
 H(13)A -.2499(12) .096(3)   .191(3)   ?
 H(14)A -.1689(11) .055(3)   .290(3)   ?
 H(171)A .0956(8) .142(2)   .573(2)   ?
 H(172)A .0440(10) .0799(19) .5275(19) ?
 H(181)A .1168(11) -.106(2)   .387(2)   ?
 H(182)A .0570(11) -.089(2)   .403(2)   ?
 H(191)A .1824(14) .007(3)   .213(3)   ?
 H(192)A .1900(17) -.044(4)   .331(4)   ?
 H(193)A .2153(15) .081(3)   .292(3)   ?
 H(201)A .2016(13) .263(3)   .438(2)   ?
 H(202)A .1516(15) .336(4)   .451(3)   ?
 H(203)A .1666(10) .245(3)   .534(3)   ?
 H(1)B .5327(8) .255(2)   .648(2)   ?
 H(2)B .5348(10) .294(3)   .843(2)   ?
 H(3)B .5368(10) .118(2)   .971(3)   ?
 H(4)B .5338(8) -.044(2)   .8665(19) ?
 H(10)B .3745(10) .163(2)   .887(2)   ?
 H(11)B .2872(11) .198(2)   .902(3)   ?
 H(12)B .2279(12) .164(2)   .743(3)   ?
 H(13)B .2510(12) .103(3)   .560(3)   ?
 H(14)B .3338(10) .073(2)   .548(2)   ?
 H(171)B .5396(10) -.106(2)   .634(2)   ?
 H(172)B .5981(9) -.138(2)   .690(2)   ?
 H(181)B .5975(9) .1227(18) .512(2)   ?
 H(182)B .5432(10) .077(2)   .507(2)   ?
 H(191)B .7084(16) .191(3)   .739(3)   ?
 H(192)B .666(2)   .281(5)   .706(5)   ?
 H(193)B .6762(16) .182(4)   .619(4)   ?
 H(201)B .6735(16) -.078(4)   .924(4)   ?
 H(202)B .7093(13) -.010(2)   .865(2)   ?
 H(203)B .6809(15) -.095(4)   .791(4)   ?