#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100287.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_2100287
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  569
_journal_page_last  576
_chemical_formula_moiety  'C24 H27 N7 O6, C H4 N2 O, H2 O'
_chemical_formula_sum  'C25 H33 N9 O8'
_chemical_formula_weight  587.60
_symmetry_cell_setting  'Triclinic'
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.6900(2)
_cell_length_b  9.6995(2)
_cell_length_c  20.1404(5)
_cell_angle_alpha  80.5220(10)
_cell_angle_beta  86.7920(10)
_cell_angle_gamma  72.3300(16)
_cell_volume  1411.81(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.382
_diffrn_ambient_temperature  295
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
  O1 0.8256(2) 0.14044(16) 0.92997(6) 0.0702(4) Uani d . 1 . . O
  O2 0.74183(18) 0.41268(14) 0.71920(7) 0.0643(4) Uani d . 1 . . O
  O3 1.36413(19) -0.10963(15) 0.45710(6) 0.0680(4) Uani d . 1 . . O
  O4 1.2748(2) 0.11679(18) 0.29903(7) 0.0828(5) Uani d . 1 . . O
  O5 1.5644(2) -0.03418(17) 0.08609(6) 0.0734(4) Uani d . 1 . . O
  O6 1.7774(2) -0.26190(18) 0.08895(7) 0.0789(4) Uani d . 1 . . O
  O7 0.90767(19) 0.33221(16) 0.55056(7) 0.0703(4) Uani d . 1 . . O
  O8 1.0395(3) 0.3901(3) 0.33521(13) 0.1105(7) Uani d . 1 . . O
  N1 0.78229(19) 0.27417(16) 0.82418(7) 0.0516(3) Uani d . 1 . . N
  N3 0.9898(2) 0.03466(16) 0.84450(7) 0.0521(3) Uani d . 1 . . N
  N7 1.00305(19) 0.14179(16) 0.67034(7) 0.0482(3) Uani d . 1 . . N
  N8 1.13740(19) -0.05807(15) 0.74402(7) 0.0501(3) Uani d . 1 . . N
  N9 1.3249(2) -0.19901(16) 0.62635(7) 0.0549(4) Uani d . 1 . . N
  N10 1.3904(2) -0.23074(18) 0.56470(8) 0.0614(4) Uani d . 1 . . N
  N11 1.4657(2) -0.11257(19) 0.33051(8) 0.0564(4) Uani d . 1 . . N
  N12 0.6902(2) 0.5391(2) 0.50913(8) 0.0629(4) Uani d . 1 . . N
  N13 0.7497(3) 0.5503(3) 0.44225(10) 0.0807(6) Uani d . 1 . . N
  C2 0.8641(2) 0.1477(2) 0.87040(9) 0.0530(4) Uani d . 1 . . C
  C4 1.0215(2) 0.04562(18) 0.77624(8) 0.0473(4) Uani d . 1 . . C
  C5 0.9365(2) 0.16921(18) 0.73335(8) 0.0471(4) Uani d . 1 . . C
  C6 0.8146(2) 0.29538(19) 0.75499(9) 0.0491(4) Uani d . 1 . . C
  C9 1.1215(2) 0.00507(18) 0.67946(8) 0.0468(4) Uani d . 1 . . C
  C10 0.6508(3) 0.3967(2) 0.85195(10) 0.0557(4) Uani d . 1 . . C
  C11 0.7377(3) 0.5068(3) 0.86862(14) 0.0699(6) Uani d . 1 . . C
  C12 0.5985(4) 0.6274(3) 0.89915(18) 0.1046(10) Uani d . 1 . . C
  H121 0.5005 0.6754 0.8680 0.126 Uiso calc R 1 . . H
  H122 0.6557 0.6972 0.9086 0.126 Uiso calc R 1 . . H
  H123 0.5512 0.5859 0.9401 0.126 Uiso calc R 1 . . H
  C13 1.0837(3) -0.1010(2) 0.88966(10) 0.0569(4) Uani d . 1 . . C
  C14 0.9903(4) -0.2170(3) 0.89139(12) 0.0721(6) Uani d . 1 . . C
  C15 1.0837(4) -0.3524(3) 0.93971(14) 0.0922(8) Uani d . 1 . . C
  H151 1.0111 -0.4185 0.9454 0.111 Uiso calc R 1 . . H
  H152 1.0980 -0.3255 0.9824 0.111 Uiso calc R 1 . . H
  H153 1.2015 -0.3995 0.9221 0.111 Uiso calc R 1 . . H
  C16 1.2149(2) -0.06043(19) 0.62242(8) 0.0476(4) Uani d . 1 . . C
  C17 1.2068(2) 0.0026(2) 0.55538(9) 0.0523(4) Uani d . 1 . . C
  C18 1.3183(2) -0.1082(2) 0.52308(9) 0.0532(4) Uani d . 1 . . C
  C19 1.3803(3) -0.3123(2) 0.68510(11) 0.0753(6) Uani d . 1 . . C
  H191 1.2738 -0.3275 0.7085 0.090 Uiso calc R 1 . . H
  H192 1.4506 -0.2820 0.7146 0.090 Uiso calc R 1 . . H
  H193 1.4530 -0.4020 0.6708 0.090 Uiso calc R 1 . . H
  C20 1.2864(3) 0.0242(2) 0.41420(9) 0.0581(5) Uani d . 1 . . C
  C21 1.3431(3) 0.0125(2) 0.34195(9) 0.0571(4) Uani d . 1 . . C
  C22 1.5448(2) -0.1517(2) 0.26805(8) 0.0511(4) Uani d . 1 . . C
  C23 1.6725(3) -0.2879(2) 0.27010(9) 0.0560(4) Uani d . 1 . . C
  C24 1.7590(3) -0.3365(2) 0.21171(10) 0.0602(5) Uani d . 1 . . C
  C25 1.7117(2) -0.2432(2) 0.15291(9) 0.0557(4) Uani d . 1 . . C
  C26 1.6735(4) -0.1364(3) 0.04557(11) 0.0779(6) Uani d . 1 . . C
  C27 1.5847(3) -0.1077(2) 0.15101(8) 0.0539(4) Uani d . 1 . . C
  C28 1.4970(3) -0.0566(2) 0.20716(9) 0.0555(4) Uani d . 1 . . C
  C29 0.7690(3) 0.4333(2) 0.55677(11) 0.0643(5) Uani d . 1 . . C
  H1 1.695(3) -0.349(2) 0.3125(10) 0.058(5) Uiso d . 1 . . H
  H2 1.507(3) -0.183(2) 0.3643(12) 0.068(6) Uiso d . 1 . . H
  H3 1.083(3) -0.079(2) 0.9356(12) 0.071(6) Uiso d . 1 . . H
  H4 1.153(3) 0.048(2) 0.4180(11) 0.075(6) Uiso d . 1 . . H
  H5 1.140(3) 0.095(2) 0.5375(10) 0.063(6) Uiso d . 1 . . H
  H6 1.845(3) -0.431(3) 0.2153(12) 0.080(7) Uiso d . 1 . . H
  H7 0.978(3) 0.201(2) 0.6319(12) 0.068(6) Uiso d . 1 . . H
  H8 1.215(3) -0.137(2) 0.8738(10) 0.067(6) Uiso d . 1 . . H
  H9 1.597(4) -0.168(3) 0.0213(15) 0.105(9) Uiso d . 1 . . H
  H10 1.761(4) -0.090(3) 0.0156(15) 0.111(9) Uiso d . 1 . . H
  H11 1.326(3) 0.104(2) 0.4272(10) 0.067(6) Uiso d . 1 . . H
  H12 1.414(3) 0.038(3) 0.2059(11) 0.071(6) Uiso d . 1 . . H
  H13 0.547(3) 0.444(2) 0.8184(10) 0.062(5) Uiso d . 1 . . H
  H14 0.997(3) -0.241(3) 0.8469(13) 0.081(7) Uiso d . 1 . . H
  H15 0.850(4) -0.172(3) 0.9076(14) 0.111(9) Uiso d . 1 . . H
  H16 0.599(3) 0.351(2) 0.8914(11) 0.068(6) Uiso d . 1 . . H
  H17 0.789(3) 0.552(3) 0.8239(13) 0.081(7) Uiso d . 1 . . H
  H18 0.699(3) 0.437(3) 0.5998(13) 0.090(7) Uiso d . 1 . . H
  H19 0.841(4) 0.455(3) 0.8974(14) 0.098(8) Uiso d . 1 . . H
  H20 0.593(4) 0.612(3) 0.5217(13) 0.093(8) Uiso d . 1 . . H
  H21 1.113(7) 0.306(6) 0.316(2) 0.198(19) Uiso d . 1 . . H
  H22 1.095(4) 0.452(3) 0.3149(15) 0.100 Uiso d . 1 . . H
  H23 0.860(5) 0.566(4) 0.4443(18) 0.139(14) Uiso d . 1 . . H
  H24 0.798(5) 0.450(4) 0.4309(18) 0.138(12) Uiso d . 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
  O1 0.0970(10) 0.0655(9) 0.0417(7) -0.0166(7) 0.0125(6) -0.0091(6)
  O2 0.0763(8) 0.0492(8) 0.0513(7) 0.0027(6) -0.0003(6) -0.0033(6)
  O3 0.0815(9) 0.0643(9) 0.0462(7) -0.0046(7) 0.0158(6) -0.0130(6)
  O4 0.1044(11) 0.0708(10) 0.0536(9) -0.0005(8) 0.0088(8) -0.0067(8)
  O5 0.0956(10) 0.0740(10) 0.0398(7) -0.0135(8) 0.0047(6) -0.0024(6)
  O6 0.0908(10) 0.0859(11) 0.0475(8) -0.0083(8) 0.0135(7) -0.0144(7)
  O7 0.0711(8) 0.0656(9) 0.0542(8) 0.0040(7) -0.0014(6) 0.0005(7)
  O8 0.1029(14) 0.0798(13) 0.1341(18) -0.0136(11) 0.0310(12) -0.0123(13)
  N1 0.0603(8) 0.0472(8) 0.0441(8) -0.0109(6) 0.0049(6) -0.0101(6)
  N3 0.0682(9) 0.0451(8) 0.0373(7) -0.0110(7) 0.0021(6) -0.0025(6)
  N7 0.0548(8) 0.0455(8) 0.0380(7) -0.0068(6) 0.0007(6) -0.0043(6)
  N8 0.0579(8) 0.0444(8) 0.0422(8) -0.0075(6) 0.0008(6) -0.0056(6)
  N9 0.0582(8) 0.0495(9) 0.0468(8) -0.0018(6) 0.0025(6) -0.0074(7)
  N10 0.0658(9) 0.0552(9) 0.0521(9) -0.0009(7) 0.0078(7) -0.0125(7)
  N11 0.0642(9) 0.0610(10) 0.0398(8) -0.0138(8) 0.0035(7) -0.0065(7)
  N12 0.0610(9) 0.0614(10) 0.0527(9) 0.0009(8) -0.0022(7) -0.0065(8)
  N13 0.0819(13) 0.0859(15) 0.0517(10) -0.0015(11) 0.0021(9) 0.0076(10)
  C2 0.0660(10) 0.0498(10) 0.0425(9) -0.0170(8) 0.0050(7) -0.0077(8)
  C4 0.0552(9) 0.0436(9) 0.0414(9) -0.0124(7) 0.0015(7) -0.0069(7)
  C5 0.0549(9) 0.0438(9) 0.0389(8) -0.0098(7) 0.0019(7) -0.0061(7)
  C6 0.0540(9) 0.0460(10) 0.0442(9) -0.0103(7) 0.0015(7) -0.0075(8)
  C9 0.0503(8) 0.0453(9) 0.0408(9) -0.0087(7) 0.0005(6) -0.0065(7)
  C10 0.0548(10) 0.0545(11) 0.0545(11) -0.0091(8) 0.0072(8) -0.0157(9)
  C11 0.0643(12) 0.0631(13) 0.0849(16) -0.0145(10) 0.0072(11) -0.0299(12)
  C12 0.0910(17) 0.0856(18) 0.149(3) -0.0228(14) 0.0292(17) -0.0674(19)
  C13 0.0693(12) 0.0542(11) 0.0429(10) -0.0151(9) -0.0019(8) -0.0014(8)
  C14 0.0949(17) 0.0634(13) 0.0590(13) -0.0310(12) -0.0054(11) 0.0030(10)
  C15 0.117(2) 0.0660(15) 0.0914(18) -0.0361(14) -0.0141(15) 0.0152(13)
  C16 0.0471(8) 0.0461(9) 0.0451(9) -0.0069(7) 0.0009(7) -0.0081(7)
  C17 0.0580(10) 0.0470(10) 0.0439(9) -0.0052(8) 0.0044(7) -0.0065(8)
  C18 0.0555(9) 0.0562(11) 0.0431(9) -0.0100(8) 0.0066(7) -0.0094(8)
  C19 0.0900(14) 0.0543(12) 0.0579(12) 0.0090(10) -0.0003(10) 0.0002(10)
  C20 0.0620(11) 0.0628(12) 0.0469(10) -0.0143(9) 0.0057(8) -0.0112(9)
  C21 0.0626(10) 0.0621(12) 0.0467(10) -0.0186(9) 0.0038(8) -0.0101(9)
  C22 0.0535(9) 0.0603(11) 0.0415(9) -0.0203(8) 0.0032(7) -0.0084(8)
  C23 0.0623(10) 0.0585(12) 0.0422(10) -0.0138(9) -0.0003(8) -0.0022(8)
  C24 0.0633(11) 0.0577(12) 0.0530(11) -0.0081(9) 0.0023(8) -0.0095(9)
  C25 0.0590(10) 0.0654(12) 0.0439(9) -0.0188(9) 0.0051(7) -0.0133(8)
  C26 0.1070(18) 0.0766(16) 0.0463(11) -0.0220(14) 0.0091(12) -0.0127(11)
  C27 0.0646(10) 0.0594(11) 0.0387(9) -0.0219(9) 0.0002(7) -0.0040(8)
  C28 0.0627(10) 0.0554(11) 0.0448(10) -0.0137(9) 0.0021(8) -0.0062(8)
  C29 0.0647(11) 0.0671(13) 0.0503(11) -0.0055(10) -0.0001(9) -0.0060(10)
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
  O1 C2 . 1.215(2) ?
  O2 C6 . 1.231(2) ?
  O3 C18 . 1.357(2) ?
  O3 C20 . 1.417(2) ?
  O4 C21 . 1.219(2) ?
  O5 C27 . 1.375(2) ?
  O5 C26 . 1.427(3) ?
  O6 C25 . 1.377(2) ?
  O6 C26 . 1.422(3) ?
  O7 C29 . 1.227(2) ?
  O8 H21 . 0.97(5) ?
  O8 H22 . 0.87(3) ?
  N1 C6 . 1.394(2) ?
  N1 C2 . 1.410(2) ?
  N1 C10 . 1.474(2) ?
  N3 C4 . 1.375(2) ?
  N3 C2 . 1.377(2) ?
  N3 C13 . 1.478(2) ?
  N7 C9 . 1.352(2) ?
  N7 C5 . 1.378(2) ?
  N7 H7 . 0.88(2) ?
  N8 C9 . 1.338(2) ?
  N8 C4 . 1.354(2) ?
  N9 C16 . 1.346(2) ?
  N9 N10 . 1.361(2) ?
  N9 C19 . 1.461(2) ?
  N10 C18 . 1.322(2) ?
  N11 C21 . 1.337(3) ?
  N11 C22 . 1.424(2) ?
  N11 H2 . 0.88(2) ?
  N12 C29 . 1.305(3) ?
  N12 N13 . 1.396(2) ?
  N12 H20 . 0.92(3) ?
  N13 H23 . 0.91(4) ?
  N13 H24 . 0.99(4) ?
  C4 C5 . 1.363(2) ?
  C5 C6 . 1.414(2) ?
  C9 C16 . 1.453(2) ?
  C10 C11 . 1.508(3) ?
  C10 H13 . 1.02(2) ?
  C10 H16 . 0.97(2) ?
  C11 C12 . 1.515(3) ?
  C11 H17 . 1.04(2) ?
  C11 H19 . 0.97(3) ?
  C12 H121 . 0.9600 ?
  C12 H122 . 0.9600 ?
  C12 H123 . 0.9600 ?
  C13 C14 . 1.503(3) ?
  C13 H3 . 0.98(2) ?
  C13 H8 . 1.01(2) ?
  C14 C15 . 1.507(3) ?
  C14 H14 . 0.96(3) ?
  C14 H15 . 1.09(3) ?
  C15 H151 . 0.9600 ?
  C15 H152 . 0.9600 ?
  C15 H153 . 0.9600 ?
  C16 C17 . 1.384(2) ?
  C17 C18 . 1.386(2) ?
  C17 H5 . 0.91(2) ?
  C19 H191 . 0.9600 ?
  C19 H192 . 0.9600 ?
  C19 H193 . 0.9600 ?
  C20 C21 . 1.508(3) ?
  C20 H4 . 0.98(2) ?
  C20 H11 . 0.99(2) ?
  C22 C23 . 1.382(3) ?
  C22 C28 . 1.401(3) ?
  C23 C24 . 1.397(3) ?
  C23 H1 . 0.95(2) ?
  C24 C25 . 1.360(3) ?
  C24 H6 . 0.95(2) ?
  C25 C27 . 1.375(3) ?
  C26 H9 . 0.93(3) ?
  C26 H10 . 1.03(3) ?
  C27 C28 . 1.370(3) ?
  C28 H12 . 0.94(2) ?
  C29 H18 . 0.99(3) ?
_cod_database_code 2100287