#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013051.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_2013051
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o655
_journal_page_last  o657
_publ_section_title
;
2-Amino-4,6-dimethoxy-5-nitrosopyrimidine--water (4/3): seven independent
molecular components are linked into a three-dimensional framework by
six three-centre and eight two-centre hydrogen bonds
;
loop_
_publ_author_name
  'Glidewell, Christopher'
  'Low, John N.'
  'Marchal, Antonio'
  'Melguizo, Manuel'
  'Quesada, Antonio'
_chemical_formula_moiety  '4C6 H8 N4 O3, 3H2 O'
_chemical_formula_sum  'C24 H38 N16 O15'
_chemical_formula_iupac  '4C6 H8 N4 O3, 3H2 O'
_chemical_formula_weight  790.70
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  6.9588(4)
_cell_length_b  7.1984(4)
_cell_length_c  17.4239(11)
_cell_angle_alpha  101.181(2)
_cell_angle_beta  98.559(2)
_cell_angle_gamma  95.360(4)
_cell_volume  839.95(9)
_cell_formula_units_Z  1
_cell_measurement_temperature  120.0(10)
_exptl_crystal_density_diffrn  1.563
_diffrn_ambient_temperature  120.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  N11 1.0461(6) 0.8843(6) 0.8538(2) 0.0208(10) Uani d . 1 . . N
  C12 0.9963(7) 0.7835(7) 0.7781(3) 0.0195(11) Uani d . 1 . . C
  N12 1.1247(6) 0.7907(7) 0.7309(3) 0.0257(11) Uani d . 1 . . N
  N13 0.8217(6) 0.6718(6) 0.7459(3) 0.0218(10) Uani d . 1 . . N
  C14 0.6949(7) 0.6648(7) 0.7939(3) 0.0191(11) Uani d . 1 . . C
  O14 0.5197(5) 0.5605(5) 0.7671(2) 0.0240(8) Uani d . 1 . . O
  C141 0.4732(8) 0.4730(8) 0.6830(3) 0.0265(12) Uani d . 1 . . C
  C15 0.7294(8) 0.7597(7) 0.8745(3) 0.0179(11) Uani d . 1 . . C
  O15 0.6139(5) 0.8287(5) 0.9895(2) 0.0262(9) Uani d . 1 . . O
  N15 0.5842(6) 0.7378(6) 0.9175(3) 0.0227(10) Uani d . 1 . . N
  C16 0.9187(8) 0.8709(8) 0.9004(3) 0.0230(12) Uani d . 1 . . C
  C161 1.1548(8) 1.0770(9) 0.9991(4) 0.0331(15) Uani d . 1 . . C
  O16 0.9622(5) 0.9659(5) 0.9762(2) 0.0244(9) Uani d . 1 . . O
  N21 0.0168(6) 0.2605(6) 0.7490(3) 0.0201(10) Uani d . 1 . . N
  C22 0.0231(8) 0.3416(7) 0.8264(3) 0.0204(12) Uani d . 1 . . C
  N22 0.1855(6) 0.4547(6) 0.8634(3) 0.0248(11) Uani d . 1 . . N
  N23 -0.1189(6) 0.3222(6) 0.8711(3) 0.0212(10) Uani d . 1 . . N
  C24 -0.2801(7) 0.2114(7) 0.8338(3) 0.0184(11) Uani d . 1 . . C
  C241 -0.3974(8) 0.2785(8) 0.9556(3) 0.0277(13) Uani d . 1 . . C
  O24 -0.4264(5) 0.1860(5) 0.8731(2) 0.0243(9) Uani d . 1 . . O
  C25 -0.3093(7) 0.1153(7) 0.7535(3) 0.0185(11) Uani d . 1 . . C
  O25 -0.5175(5) -0.0782(5) 0.6516(2) 0.0247(9) Uani d . 1 . . O
  N25 -0.4858(6) 0.0056(6) 0.7233(3) 0.0200(10) Uani d . 1 . . N
  C26 -0.1468(8) 0.1513(7) 0.7139(3) 0.0194(11) Uani d . 1 . . C
  C261 0.0020(8) 0.1045(8) 0.5987(3) 0.0249(12) Uani d . 1 . . C
  O26 -0.1656(5) 0.0698(5) 0.6371(2) 0.0227(8) Uani d . 1 . . O
  N31 -0.0981(7) -0.3167(6) 0.2526(3) 0.0212(10) Uani d . 1 . . N
  N32 -0.2559(6) -0.3078(6) 0.3586(3) 0.0239(11) Uani d . 1 . . N
  C32 -0.0962(8) -0.2551(7) 0.3313(3) 0.0194(11) Uani d . 1 . . C
  N33 0.0519(6) -0.1488(6) 0.3860(3) 0.0215(10) Uani d . 1 . . N
  C34 0.2110(7) -0.1007(7) 0.3581(3) 0.0193(11) Uani d . 1 . . C
  O34 0.3660(5) 0.0008(5) 0.4081(2) 0.0230(8) Uani d . 1 . . O
  C341 0.3460(8) 0.0513(9) 0.4917(3) 0.0298(13) Uani d . 1 . . C
  C35 0.2319(8) -0.1465(8) 0.2768(3) 0.0204(12) Uani d . 1 . . C
  N35 0.4031(7) -0.0768(7) 0.2580(3) 0.0239(10) Uani d . 1 . . N
  O35 0.4262(5) -0.1179(5) 0.1866(2) 0.0261(9) Uani d . 1 . . O
  C36 0.0624(7) -0.2615(8) 0.2260(3) 0.0193(12) Uani d . 1 . . C
  O36 0.0703(5) -0.3116(5) 0.1499(2) 0.0234(9) Uani d . 1 . . O
  C361 -0.1002(8) -0.4246(8) 0.0976(3) 0.0270(13) Uani d . 1 . . C
  N41 0.8734(6) 0.1885(6) 0.2813(3) 0.0197(10) Uani d . 1 . . N
  C42 0.9329(7) 0.1611(7) 0.2100(3) 0.0182(11) Uani d . 1 . . C
  N42 0.8068(7) 0.0500(6) 0.1504(3) 0.0243(11) Uani d . 1 . . N
  N43 1.1060(6) 0.2345(6) 0.1939(3) 0.0205(10) Uani d . 1 . . N
  C44 1.2283(8) 0.3395(7) 0.2559(3) 0.0172(11) Uani d . 1 . . C
  C441 1.4523(9) 0.3745(9) 0.1675(3) 0.0292(13) Uani d . 1 . . C
  O44 1.4008(5) 0.4173(5) 0.2467(2) 0.0233(9) Uani d . 1 . . O
  C45 1.1857(8) 0.3770(8) 0.3346(3) 0.0209(12) Uani d . 1 . . C
  N45 1.3313(6) 0.4828(6) 0.3914(3) 0.0214(10) Uani d . 1 . . N
  O45 1.3037(5) 0.5177(6) 0.4626(2) 0.0268(9) Uani d . 1 . . O
  C46 0.9977(7) 0.2940(7) 0.3418(3) 0.0204(12) Uani d . 1 . . C
  C461 0.7494(7) 0.2398(8) 0.4176(3) 0.0241(12) Uani d . 1 . . C
  O46 0.9452(5) 0.3241(5) 0.4129(2) 0.0221(8) Uani d . 1 . . O
  O1 1.0196(6) 0.5837(6) 0.5724(2) 0.0323(9) Uani d . 1 . . O
  O2 0.2974(6) 0.6369(6) 1.0270(2) 0.0329(10) Uani d . 1 . . O
  O3 -0.3319(5) -0.2749(5) 0.5232(2) 0.0289(9) Uani d . 1 . . O
  H12A 1.2396 0.8596 0.7486 0.031 Uiso calc R 1 . . H
  H12B 1.0962 0.7266 0.6814 0.031 Uiso calc R 1 . . H
  H14A 0.4585 0.5727 0.6521 0.040 Uiso calc R 1 . . H
  H14B 0.3506 0.3864 0.6724 0.040 Uiso calc R 1 . . H
  H14C 0.5792 0.4010 0.6677 0.040 Uiso calc R 1 . . H
  H16A 1.2551 0.9937 0.9877 0.050 Uiso calc R 1 . . H
  H16B 1.1769 1.1338 1.0560 0.050 Uiso calc R 1 . . H
  H16C 1.1621 1.1785 0.9690 0.050 Uiso calc R 1 . . H
  H22A 0.2825 0.4739 0.8375 0.030 Uiso calc R 1 . . H
  H22B 0.1962 0.5105 0.9137 0.030 Uiso calc R 1 . . H
  H24A -0.2885 0.2302 0.9849 0.042 Uiso calc R 1 . . H
  H24B -0.5170 0.2517 0.9771 0.042 Uiso calc R 1 . . H
  H24C -0.3671 0.4166 0.9609 0.042 Uiso calc R 1 . . H
  H26A 0.0231 0.2400 0.5969 0.037 Uiso calc R 1 . . H
  H26B -0.0230 0.0272 0.5445 0.037 Uiso calc R 1 . . H
  H26C 0.1188 0.0697 0.6288 0.037 Uiso calc R 1 . . H
  H32A -0.3561 -0.3792 0.3260 0.029 Uiso calc R 1 . . H
  H32B -0.2618 -0.2714 0.4093 0.029 Uiso calc R 1 . . H
  H34A 0.2535 0.1455 0.4984 0.045 Uiso calc R 1 . . H
  H34B 0.4739 0.1056 0.5239 0.045 Uiso calc R 1 . . H
  H34C 0.2971 -0.0633 0.5089 0.045 Uiso calc R 1 . . H
  H36A -0.1244 -0.5474 0.1131 0.041 Uiso calc R 1 . . H
  H36B -0.0765 -0.4466 0.0427 0.041 Uiso calc R 1 . . H
  H36C -0.2146 -0.3559 0.1018 0.041 Uiso calc R 1 . . H
  H42A 0.6936 0.0000 0.1589 0.029 Uiso calc R 1 . . H
  H42B 0.8364 0.0263 0.1023 0.029 Uiso calc R 1 . . H
  H44A 1.4455 0.2359 0.1495 0.044 Uiso calc R 1 . . H
  H44B 1.5857 0.4344 0.1692 0.044 Uiso calc R 1 . . H
  H44C 1.3604 0.4242 0.1306 0.044 Uiso calc R 1 . . H
  H46A 0.6526 0.2788 0.3790 0.036 Uiso calc R 1 . . H
  H46B 0.7215 0.2835 0.4712 0.036 Uiso calc R 1 . . H
  H46C 0.7427 0.1003 0.4059 0.036 Uiso calc R 1 . . H
  H11 0.8884 0.6188 0.5528 0.039 Uiso d R 1 . . H
  H12 1.0864 0.5611 0.5251 0.039 Uiso d R 1 . . H
  H21 0.2654 0.7272 1.0733 0.039 Uiso d R 1 . . H
  H22 0.4216 0.6986 1.0155 0.039 Uiso d R 1 . . H
  H31 -0.3527 -0.1728 0.5679 0.035 Uiso d R 1 . . H
  H32 -0.4589 -0.3604 0.5066 0.035 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  N11 0.025(3) 0.020(2) 0.018(2) 0.004(2) 0.0068(19) 0.0021(19)
  C12 0.018(3) 0.019(3) 0.021(3) 0.003(2) 0.001(2) 0.005(2)
  N12 0.021(3) 0.034(3) 0.024(3) 0.003(2) 0.008(2) 0.008(2)
  N13 0.021(2) 0.024(2) 0.022(3) 0.008(2) 0.0034(19) 0.0051(19)
  C14 0.018(3) 0.015(3) 0.024(3) 0.000(2) 0.003(2) 0.005(2)
  O14 0.019(2) 0.029(2) 0.020(2) -0.0062(16) 0.0000(15) 0.0019(16)
  C141 0.026(3) 0.032(3) 0.020(3) 0.002(2) -0.001(2) 0.004(2)
  C15 0.020(3) 0.015(3) 0.020(3) -0.001(2) 0.005(2) 0.007(2)
  O15 0.029(2) 0.031(2) 0.018(2) -0.0027(17) 0.0070(15) 0.0020(17)
  N15 0.026(3) 0.025(2) 0.017(2) 0.003(2) 0.0050(18) 0.005(2)
  C16 0.028(3) 0.023(3) 0.018(3) 0.013(2) 0.001(2) 0.003(2)
  C161 0.023(3) 0.041(4) 0.025(3) -0.006(3) -0.007(2) -0.007(3)
  O16 0.0206(19) 0.028(2) 0.020(2) -0.0057(16) 0.0040(15) -0.0027(16)
  N21 0.025(3) 0.021(2) 0.015(2) 0.0064(19) 0.0032(18) 0.0028(19)
  C22 0.021(3) 0.016(3) 0.024(3) 0.005(2) 0.001(2) 0.005(2)
  N22 0.021(3) 0.031(3) 0.023(3) 0.005(2) 0.0053(19) 0.004(2)
  N23 0.020(2) 0.022(2) 0.022(2) 0.0047(19) 0.0038(18) 0.0050(19)
  C24 0.017(3) 0.018(3) 0.022(3) 0.008(2) 0.004(2) 0.004(2)
  C241 0.029(3) 0.031(3) 0.020(3) 0.001(2) 0.007(2) -0.003(2)
  O24 0.0208(19) 0.032(2) 0.017(2) -0.0004(17) 0.0047(15) -0.0001(16)
  C25 0.020(3) 0.015(3) 0.021(3) 0.005(2) 0.000(2) 0.004(2)
  O25 0.024(2) 0.031(2) 0.017(2) -0.0001(17) 0.0009(16) 0.0030(17)
  N25 0.020(2) 0.020(2) 0.020(3) 0.0017(19) 0.0011(18) 0.0054(19)
  C26 0.025(3) 0.016(3) 0.019(3) 0.003(2) 0.004(2) 0.006(2)
  C261 0.021(3) 0.030(3) 0.023(3) -0.002(2) 0.006(2) 0.004(2)
  O26 0.023(2) 0.026(2) 0.017(2) -0.0047(16) 0.0053(15) 0.0032(16)
  N31 0.027(3) 0.020(2) 0.019(3) 0.004(2) 0.0084(19) 0.0068(19)
  N32 0.023(3) 0.032(3) 0.017(3) 0.000(2) 0.0032(19) 0.008(2)
  C32 0.017(3) 0.017(3) 0.027(3) 0.008(2) 0.007(2) 0.007(2)
  N33 0.026(2) 0.018(2) 0.023(3) 0.0058(19) 0.0069(19) 0.0069(19)
  C34 0.018(3) 0.020(3) 0.022(3) 0.006(2) 0.001(2) 0.008(2)
  O34 0.024(2) 0.031(2) 0.0131(19) -0.0001(17) 0.0029(14) 0.0037(16)
  C341 0.031(3) 0.038(3) 0.015(3) 0.000(3) 0.003(2) -0.002(2)
  C35 0.026(3) 0.022(3) 0.014(3) 0.006(2) 0.000(2) 0.005(2)
  N35 0.019(2) 0.034(3) 0.020(3) 0.004(2) 0.0053(19) 0.009(2)
  O35 0.026(2) 0.031(2) 0.019(2) 0.0016(18) 0.0064(16) 0.0000(17)
  C36 0.019(3) 0.024(3) 0.017(3) 0.008(2) 0.004(2) 0.007(2)
  O36 0.023(2) 0.032(2) 0.013(2) 0.0018(16) 0.0028(15) 0.0005(16)
  C361 0.028(3) 0.030(3) 0.018(3) -0.005(3) -0.001(2) 0.002(2)
  N41 0.016(2) 0.021(2) 0.022(3) 0.0019(19) 0.0037(18) 0.0040(19)
  C42 0.020(3) 0.011(2) 0.025(3) -0.001(2) 0.004(2) 0.006(2)
  N42 0.020(2) 0.021(2) 0.028(3) -0.0078(19) 0.005(2) 0.001(2)
  N43 0.017(2) 0.018(2) 0.023(3) 0.0007(19) 0.0004(18) 0.0006(19)
  C44 0.019(3) 0.007(2) 0.025(3) -0.002(2) 0.001(2) 0.007(2)
  C441 0.034(3) 0.035(3) 0.021(3) 0.005(3) 0.013(3) 0.004(3)
  O44 0.018(2) 0.027(2) 0.022(2) -0.0061(16) 0.0057(15) 0.0016(16)
  C45 0.018(3) 0.026(3) 0.020(3) 0.001(2) 0.006(2) 0.006(2)
  N45 0.021(2) 0.022(2) 0.020(3) 0.002(2) 0.0026(18) 0.0022(19)
  O45 0.026(2) 0.035(2) 0.018(2) 0.0022(17) 0.0038(15) 0.0026(17)
  C46 0.019(3) 0.018(3) 0.025(3) 0.002(2) 0.004(2) 0.006(2)
  C461 0.013(3) 0.031(3) 0.028(3) -0.002(2) 0.010(2) 0.004(3)
  O46 0.0206(19) 0.030(2) 0.015(2) 0.0032(16) 0.0026(14) 0.0022(16)
  O1 0.030(2) 0.042(2) 0.023(2) 0.0067(19) 0.0048(16) 0.0012(18)
  O2 0.032(2) 0.041(2) 0.021(2) -0.0085(18) 0.0085(16) -0.0007(18)
  O3 0.026(2) 0.031(2) 0.026(2) -0.0043(17) 0.0068(16) 0.0012(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N11 C12 . 1.354(7) y
  C12 N13 . 1.370(7) y
  N13 C14 . 1.308(7) y
  C14 C15 . 1.411(7) y
  C15 C16 . 1.437(8) y
  C16 N11 . 1.296(7) y
  C12 N12 . 1.306(7) y
  C15 N15 . 1.360(7) y
  N15 O15 . 1.275(6) y
  N12 H12A . 0.88 no
  N12 H12B . 0.88 no
  C14 O14 . 1.339(6) no
  O14 C141 . 1.453(6) no
  C141 H14A . 0.98 no
  C141 H14B . 0.98 no
  C141 H14C . 0.98 no
  C16 O16 . 1.340(6) no
  C161 O16 . 1.453(7) no
  C161 H16A . 0.98 no
  C161 H16B . 0.98 no
  C161 H16C . 0.98 no
  N21 C22 . 1.354(7) y
  C22 N23 . 1.359(7) y
  N23 C24 . 1.315(7) y
  C24 C25 . 1.411(7) y
  C25 C26 . 1.439(7) y
  C26 N21 . 1.314(7) y
  C22 N22 . 1.328(7) y
  C25 N25 . 1.369(7) y
  N25 O25 . 1.255(6) y
  N22 H22A . 0.88 no
  N22 H22B . 0.88 no
  C24 O24 . 1.327(6) no
  C241 O24 . 1.437(6) no
  C241 H24A . 0.98 no
  C241 H24B . 0.98 no
  C241 H24C . 0.98 no
  C26 O26 . 1.335(6) no
  C261 O26 . 1.453(6) no
  C261 H26A . 0.98 no
  C261 H26B . 0.98 no
  C261 H26C . 0.98 no
  N31 C32 . 1.353(7) y
  C32 N33 . 1.355(7) y
  N33 C34 . 1.317(7) y
  C34 C35 . 1.424(7) y
  C35 C36 . 1.443(7) y
  C36 N31 . 1.328(7) y
  C32 N32 . 1.325(7) y
  C35 N35 . 1.360(7) y
  N35 O35 . 1.259(6) y
  N32 H32A . 0.88 no
  N32 H32B . 0.88 no
  C34 O34 . 1.335(6) no
  C341 O34 . 1.462(6) no
  C341 H34A . 0.98 no
  C341 H34B . 0.98 no
  C341 H34C . 0.98 no
  C36 O36 . 1.315(6) no
  O36 C361 . 1.453(6) no
  C361 H36A . 0.98 no
  C361 H36B . 0.98 no
  C361 H36C . 0.98 no
  N41 C42 . 1.353(7) y
  C42 N43 . 1.359(7) y
  N43 C44 . 1.323(6) y
  C44 C45 . 1.427(7) y
  C45 C46 . 1.420(7) y
  C46 N41 . 1.316(7) y
  C42 N42 . 1.328(7) y
  C45 N45 . 1.361(7) y
  N45 O45 . 1.263(6) y
  N42 H42A . 0.88 no
  N42 H42B . 0.88 no
  C44 O44 . 1.322(6) no
  C441 O44 . 1.460(7) no
  C441 H44A . 0.98 no
  C441 H44B . 0.98 no
  C441 H44C . 0.98 no
  C46 O46 . 1.326(6) no
  C461 O46 . 1.459(6) no
  C461 H46A . 0.98 no
  C461 H46B . 0.98 no
  C461 H46C . 0.98 no
  O1 H11 . 0.9981 no
  O1 H12 . 0.9992 no
  O2 H21 . 0.9992 no
  O2 H22 . 1.0001 no
  O3 H31 . 0.9994 no
  O3 H32 . 0.9983 no
_cod_database_code 2013051