data_2000138
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2539
_journal_page_last  2541
loop_
_publ_author_name
 'Ciunik, Z.'
 'Wolny, J.A.'
 'Rudolf, M.F.'
_chemical_formula_sum  'C16 H18 N8 Ni1 O6'
_chemical_formula_weight  477.08
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  9.2000(10)
_cell_length_b  8.6580(10)
_cell_length_c  12.6540(10)
_cell_angle_alpha  90
_cell_angle_beta  98.820(10)
_cell_angle_gamma  90
_cell_volume  996.0(2)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.591
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  492
_exptl_absorpt_coefficient_mu  1.726
_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
_atom_site_U_iso_or_equiv
 Ni .5000 .0 .5000 .0403(2)
 O(1) .4829(2) .0038(2) .6420(2) .0525(6)
 O(2) 1.1628(2) .2196(3) .2538(2) .0776(5)
 O(3) 1.2289(3) .3837(3) .3796(2) .0998(7)
 N(1) .6053(2) .0615(2) .69940(10)   .0475(5)
 N(2) .7130(2) .1024(2) .65530(10)   .0454(4)
 N(3) .6878(2) .0775(2) .54980(10)   .0423(4)
 N(4) 1.1486(2) .2781(2) .3390(2) .0605(5)
 C(1) .8049(2) .1284(2) .4984(2) .0385(4)
 C(2) .8963(2) .2488(3) .5409(2) .0481(5)
 C(3) 1.0107(2) .2950(3) .4886(2) .0520(6)
 C(4) 1.0313(2) .2262(2) .3954(2) .0487(5)
 C(5) .9404(2) .1070(3) .3513(2) .0489(5)
 C(6) .8280(2) .0573(3) .4040(2) .0469(5)
 C(7) .6061(3) .0759(4) .8163(2) .0592(7)
 C(8) .5640(4) -.0698(4) .8634(2) .0726(9)
 H(2) .878(3)   .298(3)   .608(2)   .042(6)
 H(3) 1.063(3)   .383(4)   .508(2)   .068(8)
 H(5) .964(3)   .059(3)   .288(2)   .049(6)
 H(6) .757(4)   -.021(3)   .382(3)   .064(9)
 H(74) .545(4)   .140(4)   .831(3)   .075(10)
 H(72) .713(4)   .118(4)   .832(3)   .086(10)
 H(81) .564(4)   -.074(4)   .954(3)   .082(9)
 H(82) .633(5)   -.145(5)   .852(3)   .098(12)
 H(83) .462(3)   -.094(3)   .852(2)   .062(7)