#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200264.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_2200264
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o380
_journal_page_last  o382
_publ_section_title
;
2,3,7,8-Tetrakis(2-pyridyl)pyrazino[2,3-g]quinoxaline
;
loop_
_publ_author_name
  'Fang, Ya-Yin'
  'Guo, Ya-Mei'
  'Du, Miao'
  'Liu, He'
  'Leng, Xue-Bing'
  'Zhang, Ruo-Hua'
_chemical_formula_moiety  'C30 H18 N8'
_chemical_formula_sum  'C30 H18 N8'
_chemical_formula_iupac  'C30 H18 N8'
_chemical_formula_weight  490.52
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
_cell_length_a  15.061(5)
_cell_length_b  6.2184(19)
_cell_length_c  13.908(4)
_cell_angle_alpha  90.00
_cell_angle_beta  114.398(5)
_cell_angle_gamma  90.00
_cell_volume  1186.3(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.373
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
  N1  .24555(13)  .7240(3)  .07158(14)  .0461(5) Uani d . 1 . . N
  N2  .42174(12)  .7179(3)  .33148(13)  .0422(5) Uani d . 1 . . N
  N3  .31210(11) 1.0697(3)  .34939(13)  .0409(5) Uani d . 1 . . N
  N4  .11787(13)  .7647(3)  .19029(14)  .0488(5) Uani d . 1 . . N
  C1  .22019(16)  .6088(4)  -.01714(18)  .0504(6) Uani d . 1 . . C
  H3A  .1816  .6746  -.0808  .060 Uiso calc R 1 . . H
  C2  .24769(18)  .4002(5)  -.0196(2)  .0585(7) Uani d . 1 . . C
  H2A  .2267  .3259  -.0832  .070 Uiso calc R 1 . . H
  C3  .3069(2)  .3017(4)  .0735(2)  .0620(7) Uani d . 1 . . C
  H1A  .3267  .1598  .0741  .074 Uiso calc R 1 . . H
  C4  .33617(17)  .4181(4)  .16537(18)  .0500(6) Uani d . 1 . . C
  H4A  .3780  .3577  .2293  .060 Uiso calc R 1 . . H
  C5  .30255(14)  .6264(3)  .16148(16)  .0376(5) Uani d . 1 . . C
  C6  .33458(14)  .7584(3)  .25939(16)  .0378(5) Uani d . 1 . . C
  C7  .27509(14)  .9293(3)  .27320(15)  .0364(5) Uani d . 1 . . C
  C8  .16811(14)  .9489(4)  .20992(15)  .0386(5) Uani d . 1 . . C
  C9  .12431(16) 1.1480(4)  .18140(17)  .0501(6) Uani d . 1 . . C
  H9A  .1614 1.2732  .1980  .060 Uiso calc R 1 . . H
  C10  .02475(17) 1.1561(4)  .1280(2)  .0642(7) Uani d . 1 . . C
  H12A  -.0064 1.2878  .1063  .077 Uiso calc R 1 . . H
  C11  -.02855(17)  .9704(4)  .1066(2)  .0655(8) Uani d . 1 . . C
  H11A  -.0961  .9726  .0706  .079 Uiso calc R 1 . . H
  C12  .02110(17)  .7812(4)  .1400(2)  .0585(7) Uani d . 1 . . C
  H10A  -.0152  .6550  .1268  .070 Uiso calc R 1 . . H
  C13  .45943(14)  .8533(3)  .41707(16)  .0387(5) Uani d . 1 . . C
  C14  .40723(14) 1.0411(4)  .42217(16)  .0378(5) Uani d . 1 . . C
  C15  .44856(15) 1.1859(4)  .50402(16)  .0427(6) Uani d . 1 . . C
  H15A  .4148 1.3096  .5063  .051 Uiso calc R 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
  N1  .0385(10)  .0572(13)  .0387(11)  -.0036(9)  .0120(9)  -.0078(10)
  N2  .0356(10)  .0469(11)  .0392(10)  .0004(8)  .0105(8)  -.0086(9)
  N3  .0320(10)  .0466(12)  .0383(10)  .0033(8)  .0087(8)  -.0039(9)
  N4  .0370(11)  .0488(13)  .0573(12)  -.0049(9)  .0159(9)  -.0058(10)
  C1  .0370(13)  .0727(18)  .0404(13)  -.0069(12)  .0149(11)  -.0096(13)
  C2  .0544(16)  .0723(19)  .0537(16)  -.0207(14)  .0273(13)  -.0262(15)
  C3  .0794(19)  .0459(16)  .0686(18)  -.0044(14)  .0386(16)  -.0163(15)
  C4  .0574(15)  .0424(15)  .0500(15)  .0001(12)  .0220(12)  -.0011(12)
  C5  .0321(11)  .0428(13)  .0385(12)  -.0057(10)  .0151(10)  -.0057(10)
  C6  .0325(12)  .0426(13)  .0370(12)  -.0015(10)  .0131(10)  -.0021(10)
  C7  .0347(11)  .0401(13)  .0323(11)  -.0012(10)  .0118(9)  -.0004(10)
  C8  .0324(12)  .0439(14)  .0370(12)  .0006(11)  .0119(10)  -.0041(10)
  C9  .0357(13)  .0449(15)  .0590(15)  -.0013(11)  .0090(11)  -.0030(12)
  C10  .0413(15)  .0538(17)  .0803(19)  .0088(13)  .0078(13)  .0002(14)
  C11  .0305(13)  .0638(19)  .086(2)  .0004(13)  .0083(12)  -.0091(15)
  C12  .0390(15)  .0520(16)  .0778(18)  -.0074(12)  .0174(13)  -.0116(14)
  C13  .0321(12)  .0432(13)  .0387(12)  -.0011(10)  .0123(10)  -.0053(10)
  C14  .0296(11)  .0433(13)  .0384(12)  .0024(10)  .0117(10)  -.0019(10)
  C15  .0340(12)  .0431(14)  .0452(13)  .0063(10)  .0106(10)  -.0084(11)
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
  N1 C5 . 1.335(3) yes
  N1 C1 . 1.339(3) yes
  N2 C6 . 1.306(3) yes
  N2 C13 . 1.375(2) yes
  N3 C7 . 1.307(3) yes
  N3 C14 . 1.382(2) yes
  N4 C12 . 1.335(3) yes
  N4 C8 . 1.338(3) yes
  C1 C2 . 1.367(4) no
  C2 C3 . 1.376(3) no
  C3 C4 . 1.374(3) no
  C4 C5 . 1.384(3) no
  C5 C6 . 1.489(3) no
  C6 C7 . 1.453(3) no
  C7 C8 . 1.488(3) no
  C8 C9 . 1.382(3) no
  C9 C10 . 1.372(3) no
  C10 C11 . 1.367(4) no
  C11 C12 . 1.369(3) no
  C13 C15 3_676 1.388(3) no
  C13 C14 . 1.426(3) no
  C14 C15 . 1.382(3) no
  C15 C13 3_676 1.388(3) no