#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004890.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_2004890
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1311
_journal_page_last    	1313
_publ_section_title
;
cis-Perhydro-1,3-dimethyl-4,5-(epoxyethanoxy)purine-2,6,8-trione
;
_chemical_formula_moiety    	'C9 H12 N4 O5'
_chemical_formula_sum    	'C9 H12 N4 O5'
_chemical_formula_weight    	256.218
_symmetry_cell_setting    	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'
_symmetry_space_group_name_H-M    	'P n a 21'
_cell_length_a    	15.187(5)
_cell_length_b    	12.883(3)
_cell_length_c    	11.468(3)
_cell_angle_alpha    	90.0
_cell_angle_beta    	90.0
_cell_angle_gamma    	90.0
_cell_volume    	2243.8(11)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.5169
_exptl_crystal_density_meas    	1.51
_cell_measurement_temperature    	293
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C11 1 0.2831(4) 0.5163(3) 0.8244(4) 0.086(1)
C12 1 0.3724(2) 0.3592(2) 0.7857(2) 0.043(1)
C13 1 0.4695(2) 0.2165(3) 0.7431(3) 0.056(1)
C14 1 0.3224(1) 0.2226(2) 0.6529(2) 0.029
C15 1 0.2268(1) 0.2639(2) 0.6649(2) 0.029
C16 1 0.2206(2) 0.3733(2) 0.7137(2) 0.042
C17 1 0.2745(2) 0.0663(2) 0.7444(3) 0.050(1)
C18 1 0.2703(2) 0.2650(2) 0.4704(2) 0.035
C19 1 0.1807(2) 0.0957(2) 0.7270(3) 0.046
N11 1 0.2926(2) 0.4115(2) 0.7726(2) 0.045
N13 1 0.3814(1) 0.2622(2) 0.7407(2) 0.036
N17 1 0.1991(1) 0.2612(2) 0.5435(2) 0.040
N19 1 0.3450(1) 0.2552(2) 0.5364(2) 0.032
O12 1 0.4326(2) 0.4020(2) 0.8366(2) 0.074(1)
O14 1 0.3257(1) 0.1137(1) 0.6522(2) 0.041
O15 1 0.1736(1) 0.2072(1) 0.7405(2) 0.038
O16 1 0.1527(2) 0.4212(2) 0.7042(3) 0.072(1)
O18 1 0.2686(1) 0.2770(2) 0.3644(2) 0.049(1)
C21 1 0.0216(2) -0.0261(2) 0.0390(3) 0.056(1)
C22 1 0.1231(2) 0.1238(2) 0.0444(2) 0.041(1)
C23 1 0.2287(2) 0.2635(4) 0.0526(3) 0.063(1)
C24 1 0.0817(1) 0.2868(2) 0.1419(2) 0.033
C25 1 -0.0166(1) 0.2561(2) 0.1309(2) 0.031
C26 1 -0.0318(1) 0.1407(2) 0.1064(2) 0.035
C27 1 0.0530(2) 0.4321(3) 0.0182(3) 0.054(1)
C28 1 0.0208(2) 0.2798(2) 0.3247(2) 0.038
C29 1 -0.0448(2) 0.4158(2) 0.0321(3) 0.050(1)
N21 1 0.0377(2) 0.0838(2) 0.0668(2) 0.040
N23 1 0.1371(1) 0.2267(2) 0.0655(2) 0.042(1)
N27 1 -0.0478(1) 0.2817(2) 0.2470(2) 0.038
N29 1 0.0977(1) 0.2687(2) 0.2644(2) 0.037
O22 1 0.1796(2) 0.0651(2) 0.0070(2) 0.061(1)
O24 1 0.0957(1) 0.3931(2) 0.1211(2) 0.046
O25 1 -0.0618(1) 0.3061(1) 0.0403(2) 0.035
O26 1 -0.1037(1) 0.1039(2) 0.1241(3) 0.056
O28 1 0.0154(1) 0.2833(2) 0.4318(2) 0.049(1)
H11a 1 0.220 0.557 0.815 0.08
H11b 1 0.333 0.566 0.784 0.08
H11c 1 0.296 0.510 0.917 0.08
H13a 1 0.514 0.246 0.810 0.06
H13b 1 0.500 0.229 0.658 0.06
H13c 1 0.463 0.132 0.757 0.06
H17a 1 0.281 -0.020 0.740 0.05
H17b 1 0.297 0.093 0.829 0.05
H19a 1 0.140 0.057 0.792 0.05
H19b 1 0.160 0.072 0.640 0.05
H17 1 0.137 0.257 0.517 0.04
H19 1 0.405 0.269 0.509 0.03
H21a 1 -0.044 -0.056 0.056 0.05
H21b 1 0.068 -0.072 0.091 0.05
H21c 1 0.036 -0.037 -0.053 0.05
H23a 1 0.271 0.219 -0.005 0.07
H23b 1 0.258 0.266 0.139 0.07
H23c 1 0.225 0.343 0.018 0.07
H27a 1 0.067 0.515 0.007 0.06
H27b 1 0.077 0.390 -0.059 0.06
H29a 1 -0.081 0.448 -0.043 0.05
H29b 1 -0.068 0.454 0.112 0.05
H27 1 -0.110 0.297 0.267 0.04
H29 1 0.156 0.252 0.299 0.04