data_2000288
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1512
_journal_page_last  1515
loop_
_publ_author_name
 'Kivekas, R.'
 'Sundberg, M.R.'
 'Ruiz, J.'
 'Colacio, E.'
_chemical_formula_moiety  '(C14H18N5O2)(Br)(2H2O)'
_chemical_formula_sum  'C14 H22 N5 O4 Br1'
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P-1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  7.1738(8)
_cell_length_b  10.110(2)
_cell_length_c  13.394(2)
_cell_angle_alpha  70.340(10)
_cell_angle_beta  75.610(10)
_cell_angle_gamma  79.340(10)
_cell_volume  880.6(2)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.52
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  416
_exptl_absorpt_coefficient_mu  2.73
_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
 Br(1) .18467(7) .27024(5) .67235(4) ?
 O(2) .2008(4) .9210(3) .3805(2) ?
 O(4) .5300(4) .7986(3) .0849(2) ?
 N(1) .2773(4) .6875(3) .4003(2) ?
 N(3) .3553(5) .8618(3) .2303(2) ?
 N(6) .3515(5) .4501(3) .4176(2) ?
 N(7) .5345(4) .5070(3) .2104(2) ?
 N(8) .6227(4) .5323(3) .1097(2) ?
 C(1) .1781(6) .6577(5) .5145(3) ?
 C(2) .2756(5) .8300(4) .3395(3) ?
 C(3) .3489(7) 1.0122(5) .1674(4) ?
 C(4) .4506(5) .7614(4) .1813(3) ?
 C(5) .4497(5) .6171(4) .2456(3) ?
 C(6) .3570(5) .5802(4) .3585(3) ?
 C(9) .7172(5) .4211(4) .0679(3) ?
 C(10) .8095(5) .4590(4) -.0422(3) ?
 C(11) .9044(6) .3486(5) -.0813(3) ?
 C(12) .9080(6) .2104(4) -.0172(3) ?
 C(13) .8176(6) .1765(4) .0897(3) ?
 C(14) .7207(5) .2819(4) .1320(3) ?
 C(15) .8034(5) .6117(4) -.1107(3) ?
 C(16) .9095(6) .6375(5) -.2286(3) ?
 O(17) .4506(5) .1804(3) .3918(3) ?
 O(18) .7839(6) -.0001(5) .4099(4) ?
 H(61) .399(5) .376(4) .388(3) ?
 H(62) .303(6) .414(4) .489(3) ?
 H(81) .628(4) .623(3) .070(2) ?
 H(151) .857(4) .665(3) -.084(2) ?
 H(152) .661(4) .658(3) -.113(2) ?
 H(161) 1.057(5) .608(4) -.237(3) ?
 H(162) .850(6) .597(4) -.267(3) ?
 H(163) .907(4) .743(3) -.263(2) ?
 H(11) .966(5) .373(3) -.144(3) ?
 H(12) .977(5) .141(4) -.047(3) ?
 H(13) .804(5) .081(4) .133(3) ?
 H(14) .665(5) .258(3) .201(2) ?
 H(171) .3583 .1253 .4509 ?
 H(172) .5951 .1360 .3929 ?
 H(181) .8010 -.0761 .3691 ?
 H(182) .9333 .0000 .4035 ?
 H(101) .2361 .5747 .5607 ?
 H(301) .423(7) 1.023(5) .099(4) ?
 H(102) .1821 .7401 .5391 ?
 H(103) .0404 .6452 .5204 ?
 H(302) .216(7) 1.057(5) .171(4) ?
 H(303) .401(8) 1.063(6) .192(4) ?