#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000221.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_2000221
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2164
_journal_page_last  2167
loop_
_publ_author_name
 'Weichsel, A.'
 'Lis, T.'
 'Kuczek, M.'
_chemical_formula_moiety  'H1 N4,C3 H4 O6 P1,C3 H5 O6 P1'
_chemical_formula_sum  'C6 H13 N1 O12 P2'
_chemical_formula_weight  352.12
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
_cell_length_a  7.618(4)
_cell_length_b  22.321(10)
_cell_length_c  8.311(3)
_cell_angle_alpha  90
_cell_angle_beta  90.14(4)
_cell_angle_gamma  90
_cell_volume  1413(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.660(2)
_exptl_crystal_density_meas  1.668
_exptl_crystal_F_000  728
_exptl_absorpt_coefficient_mu  0.378
_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
 P(1) .69870(12) .15976(7) .19507(12) .0284(3)
 P(2) .86151(13) .97450(7) .94275(12) .0288(3)
 P(3) .88333(11) .16920(5) .65554(12) .0239(3)
 P(4) .67743(11) .964 .48273(11) .0237(3)
 O(11) .8300(4)   .21086(16) .2320(4)   .0386(7)
 O(12) .6867(4)   .15585(16) .0127(3)   .0399(7)
 O(13) .7397(4)   .10408(14) .2823(4)   .0397(7)
 O(14) .5085(3)   .18109(14) .2489(3)   .0371(7)
 O(15) .2517(4)   .14369(16) .0510(4)   .0495(7)
 O(16) .1958(4)   .23708(17) -.0325(4)   .0524(8)
 O(21) .7289(4)   .92346(16) .9046(4)   .0402(7)
 O(22) .8747(4)   .97724(16) 1.1264(3)   .0382(7)
 O(23) .8208(4)   1.03027(14) .8566(4)   .0397(7)
 O(24) 1.0518(4)   .95294(13) .8883(3)   .0346(6)
 O(25) 1.3097(4)   .99151(16) 1.0827(4)   .0490(7)
 O(26) 1.3651(4)   .89908(17) 1.1680(4)   .0526(7)
 O(31) .9177(4)   .19343(14) .8208(3)   .0357(7)
 O(32) .9362(3)   .10345(14) .6376(4)   .0342(6)
 O(33) .9612(3)   .20427(13) .5191(3)   .0287(6)
 O(34) .6733(3)   .16608(13) .6315(3)   .0259(6)
 O(35) .3347(3)   .14637(14) .5891(4)   .0417(8)
 O(36) .2808(3)   .24319(14) .5521(4)   .0401(8)
 O(41) .6426(4)   .93967(14) .3180(3)   .0356(7)
 O(42) .6274(3)   1.03087(14) .4999(4)   .0322(6)
 O(43) .5977(4)   .92972(15) .6168(4)   .0302(6)
 O(44) .8870(3)   .96601(13) .5072(3)   .0272(6)
 O(45) 1.2266(3)   .98478(14) .5429(4)   .0451(8)
 O(46) 1.2792(3)   .88821(14) .5863(4)   .0390(7)
 N(1) .4419(4)   .05765(18) .8063(4)   .0456(8)
 N(2) .1178(4)   .07689(18) .3310(4)   .0431(8)
 C(11) .2801(5)   .1970(2)   .0543(5)   .0355(8)
 C(12) .4180(5)   .2239(2)   .1588(5)   .0333(8)
 C(13) .4505(7)   .2811(2)   .1720(7)   .0640(10)
 C(21) 1.2799(5)   .9384(2)   1.0813(5)   .0343(8)
 C(22) 1.1428(5)   .9106(2)   .9780(5)   .0340(8)
 C(23) 1.1158(7)   .8524(2)   .9639(7)   .0570(9)
 C(31) .3833(5)   .19778(19) .5876(5)   .0288(8)
 C(32) .5668(5)   .21645(18) .6252(5)   .0254(7)
 C(33) .6136(5)   .2718(2)   .6529(6)   .0437(9)
 C(41) 1.1772(4)   .9337(2)   .5501(5)   .0280(8)
 C(42) .9909(5)   .91613(19) .5186(5)   .0293(8)
 C(43) .9416(6)   .8604(2)   .5040(8)   .0643(11)
 H(16) .101(3) .219(2) -.093(3) .080(3)
 H(26) 1.471(2) .915(2) 1.216(3) .091(3)
 H(36) .160(2) .233(2) .577(3) .084(3)
 H(46) 1.398(2) .902(2) .568(3) .060(3)
 H(11) .871(3) .208(2) .3420(10)
    .058(3)
 H(12) .778(3) .168(2) -.062(3) .072(3)
 H(21) .661(3) .924(3) .806(2) .099(3)
 H(22) .801(3) .9480(10)
  1.179(3) .064(3)
 H(32) .899(3) .076(2) .721(3) .092(3)
 H(42) .663(3) 1.0560(10)
   .411(2) .027(3)
 H(1) .5670(10)
  .0490(10)
    .840(2) .067(3)
 H(2) .363(2) .0240(10)
    .844(2) .196(5)
 H(3) .435(2) .0610(10)
    .6850(10)
   .254(7)
 H(4) .403(3) .0970(10)
    .856(3) .255(7)
 H(5) -.0080(10)
   .0900(10)
  .349(2) .096(4)
 H(6) .134(2) .0660(10)
    .2140(10)
   .214(7)
 H(7) .145(2) .0410(10)
    .401(2) .056(3)
 H(8) .199(2) .1110(10)
    .359(2) .252(7)
 H(13) .540(3) .299(2) .261(3) .057(3)
 H(13)' .378(3) .3150(10)
   .108(3) .055(3)
 H(23) 1.023(3) .835(2) .877(3) .057(3)
 H(23)' 1.213(3) .822(2) 1.013(3) .094(3)
 H(33) .740(2) .285(2) .700(3) .022(3)
 H(33)' .509(3) .3040(10)
   .640(3) .087(3)
 H(43) .810(2) .843(2) .494(3) .083(3)
 H(43)' 1.047(3) .8290(10)
    .486(3) .035(3)