#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004795.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_2004795
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     960
_journal_page_last     962
_publ_section_title
;
2,8-Dimethyl-5,11-dipropyl-1,4,5,6,7,10,11,12-octahydroimidazo[4,5-h]-
imidazo[4,5-c][1,6]diazecine Hexahydrate
;
_chemical_formula_moiety     'C18 H30 N6, 6H2 O1'
_chemical_formula_sum     'C18 H42 N6 O6'
_chemical_formula_structural     'C18 H30 N6, 6H2 O1'
_chemical_formula_weight     438.57
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     8.286(2)
_cell_length_b     6.824(4)
_cell_length_c     11.755(4)
_cell_angle_alpha     110.90(4)
_cell_angle_beta     92.05(2)
_cell_angle_gamma     92.37(4)
_cell_volume     619.5(5)
_cell_formula_units_Z     1
_exptl_crystal_density_diffrn     1.176
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N1 .7783(2) .2679(2) .34610(10)
                              .0344(7)
C2 .8711(2) .2374(3) .4337(2) .0361(9)
N3 .7862(2) .2432(2) .52790(10)
                              .0360(7)
C4 .6290(2) .2804(3) .4989(2) .0313(8)
C5 .6226(2) .2965(3) .3865(2) .0299(8)
C6 1.0484(3) .2059(4) .4248(3) .0510(10)
C7 .4962(2) .2837(3) .5824(2) .0342(8)
C8 .4838(2) .3345(3) .3120(2) .0331(8)
N20 .5131(2) .4581(2) .70190(10)
                               .0314(7)
C21 .3855(2) .4357(3) .7812(2) .0388(9)
C22 .4140(3) .2696(4) .8366(2) .0540(10)
C23 .2809(5) .2510(5) .9159(3) .077(2)
O50 .8313(2) .3740(2) .77950(10)
                               .0498(8)
O51 1.0318(2) .7434(3) .8535(2) .0515(8)
O52 .8269(3) .0874(4) .9068(2) .0680(10)
H11 .821(3) .268(4) .266(2) .07000
H61 1.105(3) .312(4) .402(2) .08000
H62 1.071(3) .092(4) .348(2) .08000
H63 1.089(3) .175(4) .493(3) .08000
H71 .493(3) .150(4) .601(2) .06500
H72 .389(3) .282(4) .538(2) .06500
H81 .475(3) .234(4) .226(2) .06500
H82 .385(3) .312(4) .357(2) .06500
H211 .279(3) .402(4) .734(2) .06500
H212 .385(3) .592(4) .852(2) .06500
H221 .423(3) .135(4) .775(2) .07000
H222 .525(3) .300(4) .888(2) .07000
H231 .297(3) .152(4) .953(2) .07000
H232 .177(3) .204(4) .862(2) .07000
H233 .282(3) .379(4) .978(3) .07000
H501 .841(3) .320(4) .685(3) .07500
H502 .730(3) .424(4) .772(2) .07500
H511 1.078(3) .765(4) .917(3) .07500
H512 .963(3) .616(4) .832(2) .07500
H521 .845(3) .186(4) .862(2) .07500
H522 .856(4) .129(6) .955(3) .07500