data_2000180
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  2415
_journal_page_last  2417
loop_
_publ_author_name
 'Britton, D.'
 'Norman, R.E.'
 'Que, L. Jr'
_chemical_formula_moiety  'C18 H21 N4,3(Cl1 O4)'
_chemical_formula_sum  'C18 H21 Cl3 N4 O12'
_chemical_formula_weight  591.74
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_cell_length_a  13.289(3)
_cell_length_b  13.289(3)
_cell_length_c  13.289(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  2347(2)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.675(2)
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1216
_exptl_absorpt_coefficient_mu  0.460
_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
 Cl1 .90502(8) .9050 .9050
 Cl2 .58938(8) .5894 .5894
 Cl3 .21428(8) .2143 .2143
 O11 .8423(3) .8423 .8423
 O12 .8798(3) 1.0089(2) .8875(3)
 O21 .6516(3) .6516 .6516
 O22 .6342(3) .5811(3) .4923(3)
 O31 .1522(2) .1522 .1522
 O32 .1579(3) .2498(2) .3006(2)
 N1 .4000(3) .4000 .4000
 N2 .2844(3) .2295(3) .4787(3)
 C1 .3544(3) .2799(3) .5319(3)
 C2 .4054(4) .2282(4) .6049(3)
 C3 .3824(4) .1268(4) .6219(4)
 C4 .3090(4) .0797(3) .5682(4)
 C5 .2605(3) .1328(4) .4943(4)
 C6 .3702(3) .3886(3) .50657(3)
 H2N .244(4) .264(4) .444(4)
 H2 .4588 .2612 .6411
 H3 .4154 .0908 .6749
 H4 .2914 .0109 .5816
 H5 .2102 .1020 .4533
 H61 .3095 .4240 .5179
 H62 .4216 .4140 .5488