#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000588.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_2000588
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1992
_journal_volume 48
_journal_page_first  1585
_journal_page_last  1587
loop_
_publ_author_name
 'Driessen, W.L.'
 'Haanstra, W.G.'
 'Reedijk, J.'
_chemical_formula_sum  'C16 H30 Cu1 N7 O8'
_chemical_formula_weight  512
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  ?
_cell_length_a  12.683(4)
_cell_length_b  10.374(2)
_cell_length_c  19.229(4)
_cell_angle_alpha  90.
_cell_angle_beta  111.92(2)
_cell_angle_gamma  90.
_cell_volume  2347.0
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.44
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1072
_exptl_absorpt_coefficient_mu  0.977
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Cu(1) .1724(8) .11449 .92343(5)
 N(2) -.0082(2) .1252(3) .9246(2)
 C(3) -.0145(3) .0711(4) .9952(2)
 O(4) .2409(2) .1146(3) 1.0325(2)
 O(5) .5642(3) .0022(5) .8942(3)
 C(6) .5274(6) -.0174(10) .8183(4)
 N(11) .1061(3) .3905(3) .8940(2)
 N(12) .1944(3) .3065(3) .9217(2)
 C(13) .2882(4) .3779(5) .9486(3)
 C(14) .2601(4) .5067(5) .9378(3)
 C(15) .1444(4) .5139(4) .9041(3)
 C(16) .4035(4) .3182(5) .9867(4)
 C(17) .0698(5) .6278(5) .8806(4)
 C(18) -.0112(3) .3437(4) .8652(3)
 C(19) -.0376(3) .2645(4) .9239(3)
 N(21) .0191(3) .0095(4) .7804(2)
 N(22) .1074(3) .0918(4) .8125(2)
 C(23) .1457(5) .1245(5) .7589(3)
 C(24) .0814(6) .0629(7) .6940(3)
 C(25) .0019(6) -.0086(6) .7073(3)
 C(26) .2432(5) .2135(6) .7731(4)
 C(27) -.0899(6) -.0995(8) .6580(4)
 C(28) -.0439(4) -.0428(5) .8237(3)
 C(29) -.0936(3) .0615(4) .8575(3)
 N(80) .2274(4) .3304(5) 1.1613(3)
 O(81) .2792(5) .2362(5) 1.1950(3)
 O(82) .1918(4) .3295(5) 1.0927(3)
 O(83) .2115(3) .4224(5) 1.1956(3)
 N(90) .3124(3) -.0878(4) .9255(2)
 O(91) .2159(2) -.0781(3) .9314(2)
 O(92) .3533(3) -.1914(3) .9237(3)
 O(93) .3622(3) .0144(3) .9222(2)
 H(31) .0472 .1193 1.0430
 H(32) -.0916 .0845 .9926
 H(41) .2327 .1724 1.0537
 H(42) .2961 .0959 1.0559
 H(5) .4858 -.0078 .9053
 H(61) .4795 .0381 .7966
 H(62) .5957 -.0279 .8015
 H(63) .4893 -.0978 .8051
 H(14) .3036 .6017 .9447
 H(161) .4678 .3887 1.0061
 H(162) .4081 .2532 .9505
 H(163) .4580 .3554 .9605
 H(171) .0212 .6222 .9072
 H(172) .1239 .7050 .8928
 H(173) .0049 .6281 .8368
 H(181) -.0613 .4156 .8524
 H(182) -.0180 .3000 .8181
 H(191) -.1159 .2743 .9147
 H(192) .0097 .2988 .9739
 H(24) .0887 .0685 .6453
 H(261) .2420 .2364 .7255
 H(262) .3030 .1836 .8060
 H(263) .2143 .2912 .7610
 H(271) -.0786 -.0862 .6191
 H(272) -.1678 -.0726 .6495
 H(273) -.0619 -.1864 .6944
 H(281) -.0989 -.1004 .7931
 H(282) .0116 -.0936 .8693
 H(291) -.1565 .0274 .8701
 H(292) -.1264 .1226 .8203