#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000787.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_2000787
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1322
_journal_page_last  1324
loop_
_publ_author_name
 'Dupont, L.'
 'Englebert, S.'
 'Dideberg, O.'
 'Liegeois, J.F.'
 'Delarge, J.'
_chemical_formula_moiety  'C17 H19 N5,1.5(H2 O1)'
_chemical_formula_sum  'C17 H22 N5 O2'
_chemical_formula_weight  320.4
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  ?
_cell_length_a  11.268(3)
_cell_length_b  12.815(3)
_cell_length_c  13.720(4)
_cell_angle_alpha  107.370(10)
_cell_angle_beta  98.15(2)
_cell_angle_gamma  110.420(10)
_cell_volume  1703.80(10)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.249
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  684
_exptl_absorpt_coefficient_mu  5.92
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C1 .5265(3) .2532(3) 1.2259(2)
 C2 .4088(3) .2416(3) 1.2504(2)
 C3 .3049(3) .2336(3) 1.1774(2)
 C4 .3156(2) .2349(2) 1.0786(2)
 N5 .2056(2) .2259(2) 1.0066(2)
 C6 .2226(2) .3176(2) .9667(2)
 N7 .1333(2) .3638(2) .9743(2)
 C8 .1399(3) .4489(3) .9342(2)
 C9 .2363(3) .4925(3) .8889(2)
 C10 .3292(3) .4444(3) .8812(2)
 C11 .3231(3) .3537(2) .9183(2)
 N12 .4041(2) .2944(2) .8908(2)
 C13 .4514(3) .2451(2) .9467(2)
 C14 .4329(3) .2435(2) 1.0509(2)
 C15 .5374(3) .2535(3) 1.1275(2)
 N16 .5399(2) .2012(2) .9106(2)
 C17 .5887(3) .2293(3) .8240(3)
 C18 .7213(3) .2228(3) .8302(3)
 N19 .7108(2) .1039(2) .8245(2)
 C20 .6652(3) .0812(3) .9137(2)
 C21 .5312(3) .0838(3) .9077(2)
 C22 .8390(3) .0963(3) .8266(3)
 C51 -.3248(3) .3428(3) .5591(3)
 C52 -.3607(3) .3898(3) .649(3)
 C53 -.2644(3) .4781(3) .7401(2)
 C54 -.1325(3) .5171(2) .7426(2)
 N55 -.0332(2) .6081(2) .8347(2)
 C56 .0353(2) .7143(2) .8183(2)
 N57 .0257(2) .8133(2) .8776(2)
 C58 .0924(3) .9163(3) .8664(3)
 C59 .1671(3) .9240(3) .7959(3)
 C60 .1783(3) .8210(3) .7357(2)
 C61 .1107(2) .7124(2) .7454(2)
 N62 .1353(2) .6131(2) .6945(2)
 C63 .0471(3) .5042(3) .6576(2)
 C64 -.0956(3) .4666(2) .6535(2)
 C65 -.1934(3) .3810(3) .5613(2)
 N66 .0817(2) .4124(2) .6094(2)
 C67 .2157(3) .4424(3) .5994(3)
 C68 .2157(3) .3455(3) .5035(3)
 N69 .1593(2) .2265(2) .5102(2)
 C70 .0250(3) .2000(3) .5191(2)
 C71 .0228(3) .2932(3) .6154(2)
 C72 .1601(4) .1341(3) .4168(3)
 O1 .4476(2) .0574(2) .3885(2)
 O2 .6805(3) .0370(3) .4693(2)
 O3 .7167(4) -.1578(3) .3399(2)
 H1 .6091 .2620 1.2835
 H2 .3985 .2392 1.3269
 H3 .2137 .2255 1.1977
 H5 .1179 .2088 1.0337
 H8 .0658 .4842 .9383
 H9 .2404 .5626 .8594
 H10 .4068 .4778 .8458
 H15 .6291 .2613 1.1085
 H171 .5199 .1653 .7487
 H172 .5995 .3187 .8316
 H181 .7906 .2899 .9043
 H182 .7557 .2403 .7647
 H201A .6586 -.0058 .9108
 H202A .7341 .1496 .9874
 H201B .4985 .0678 .9743
 H202B .4618 .0148 .8345
 H221 .8714 .1134 .7603
 H222 .8283 .0075 .8212
 H223 .9108 .1621 .9000
 H51 -.3994 .2760 .4875
 H52 -.4633 .3581 .6480
 H53 -.2928 .5162 .8095
 H55 -.0697 .6285 .9006
 H58 .0868 .9971 .9150
 H59 .2166 1.0085 .7876
 H60 .2388 .8251 .6813
 H65 -.1663 .3450 .4905
 H671 .2517 .5274 .5895
 H672 .2786 .4490 .6702
 H681 .3161 .3662 .4999
 H682 .1587 .3440 .4324
 H701 -.0334 .1988 .4488
 H702 -.0161 .1131 .5249
 H711 .0786 .2927 .6859
 H712 -.0776 .2733 .6187
 H721 .2602 .1551 .4121
 H722 .1015 .1313 .3458
 H723 .1197 .0477 .4238
 H101 .4020 .0237 .4380
 H102 .3913 -.0001 .3139
 H201 .5967 .0419 .4399
 H202 .6929 -.0345 .4222
 H301 .6859 -.2263 .2667
 H302 .7615 -.1826 .3925