#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011754.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_2011754
loop_
_publ_author_name
'Du, Miao'
'Bu, Xian-He'
'Biradha, Kumar'
_publ_section_title
;
A large delocalized \p-electron system:
diquinoxalino[2,3-a:2*,3*-c]phenazine chloroform
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              199
_journal_page_last               200
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 N6 H12 , C H Cl3 '
_chemical_formula_sum            'C25 H13 Cl3 N6'
_chemical_formula_weight         503.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.897(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5061(19)
_cell_length_b                   5.3820(5)
_cell_length_c                   20.976(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2137.7(4)
_exptl_crystal_density_diffrn    1.565
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 .08673(16) .3004(5) .16002(15) .0416(8) Uani d . 1 . . C
C11 .34734(14) 1.0470(5) .27639(13) .0234(7) Uani d . 1 . . C
C12 .31673(14) 1.0649(5) .33152(13) .0258(7) Uani d . 1 . . C
C13 .26202(13) .8850(5) .33840(13) .0237(6) Uani d . 1 . . C
C14 .23973(14) .6941(5) .29059(13) .0260(7) Uani d . 1 . . C
C15 .27072(14) .6808(5) .23266(13) .0262(7) Uani d . 1 . . C
C16 .32331(14) .8541(5) .22615(12) .0244(7) Uani d . 1 . . C
C21 .42143(14) 1.3692(5) .31644(13) .0269(7) Uani d . 1 . . C
C22 .39075(14) 1.3875(5) .37131(13) .0264(7) Uani d . 1 . . C
C23 .41616(15) 1.5693(5) .41980(14) .0358(8) Uani d . 1 . . C
C24 .46966(16) 1.7219(5) .41387(14) .0396(8) Uani d . 1 . . C
C25 .50065(15) 1.7006(6) .36006(15) .0380(8) Uani d . 1 . . C
C26 .47744(14) 1.5303(5) .31240(14) .0318(8) Uani d . 1 . . C
C31 .16644(14) .5388(5) .35126(14) .0285(7) Uani d . 1 . . C
C32 .18800(14) .7285(5) .39822(14) .0301(7) Uani d . 1 . . C
C33 .15949(15) .7380(5) .45420(14) .0352(8) Uani d . 1 . . C
C34 .11209(16) .5653(6) .46233(14) .0393(8) Uani d . 1 . . C
C35 .09150(15) .3718(6) .41647(14) .0381(8) Uani d . 1 . . C
C36 .11796(14) .3578(5) .36193(14) .0344(8) Uani d . 1 . . C
C41 .27983(15) .4879(5) .13784(13) .0296(7) Uani d . 1 . . C
C42 .33183(14) .6641(5) .13051(13) .0281(7) Uani d . 1 . . C
C43 .36117(15) .6520(6) .07533(13) .0356(8) Uani d . 1 . . C
C44 .34001(16) .4700(6) .03003(14) .0374(8) Uani d . 1 . . C
C45 .28956(15) .2933(5) .03687(14) .0358(8) Uani d . 1 . . C
C46 .25945(15) .3001(5) .08959(14) .0355(8) Uani d . 1 . . C
N21 .39870(11) 1.1967(4) .26873(11) .0275(6) Uani d . 1 . . N
N22 .33764(12) 1.2331(4) .37813(11) .0283(6) Uani d . 1 . . N
N31 .19245(11) .5239(4) .29684(10) .0277(6) Uani d . 1 . . N
N32 .23610(12) .9038(4) .39124(10) .0300(6) Uani d . 1 . . N
N41 .24902(11) .4985(4) .18952(11) .0289(6) Uani d . 1 . . N
N42 .35316(11) .8471(4) .17550(11) .0308(6) Uani d . 1 . . N
Cl1 .01552(4) .37462(17) .19364(4) .0559(3) Uani d . 1 . . Cl
Cl2 .06941(5) .39668(17) .07751(4) .0579(3) Uani d . 1 . . Cl
Cl3 .10451(5) -.01777(17) .16619(6) .0820(4) Uani d . 1 . . Cl
H1 .1294 .3913 .1853 .050 Uiso calc R 1 . . H
H23 .3958 1.5846 .4565 .043 Uiso calc R 1 . . H
H24 .4864 1.8446 .4464 .048 Uiso calc R 1 . . H
H25 .5385 1.8077 .3572 .046 Uiso calc R 1 . . H
H26 .4987 1.5189 .2763 .038 Uiso calc R 1 . . H
H33 .1737 .8655 .4860 .042 Uiso calc R 1 . . H
H34 .0923 .5744 .4995 .047 Uiso calc R 1 . . H
H35 .0589 .2499 .4236 .046 Uiso calc R 1 . . H
H36 .1038 .2268 .3313 .041 Uiso calc R 1 . . H
H43 .3955 .7703 .0699 .043 Uiso calc R 1 . . H
H44 .3599 .4623 -.0071 .045 Uiso calc R 1 . . H
H45 .2760 .1672 .0046 .043 Uiso calc R 1 . . H
H46 .2252 .1798 .0938 .043 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
C1 .045(2) .034(2) .046(2) -.0009(16) .0102(17) -.0011(16)
C11 .0206(16) .0240(18) .0242(16) .0024(13) .0023(13) .0040(13)
C12 .0257(17) .0283(19) .0246(16) .0032(14) .0087(14) .0034(14)
C13 .0214(16) .0275(17) .0222(15) .0017(14) .0054(13) .0026(15)
C14 .0265(17) .0281(19) .0228(16) .0033(14) .0048(14) .0053(14)
C15 .0224(16) .0302(19) .0254(16) .0061(14) .0046(14) .0000(14)
C16 .0255(16) .0271(18) .0209(15) .0033(14) .0060(14) .0019(14)
C21 .0249(17) .0272(17) .0280(16) .0052(15) .0054(14) .0019(15)
C22 .0233(16) .0275(18) .0278(16) .0019(15) .0051(14) .0055(16)
C23 .042(2) .037(2) .0301(18) -.0068(16) .0119(16) -.0058(16)
C24 .043(2) .037(2) .036(2) -.0098(17) .0049(17) -.0081(16)
C25 .0296(18) .038(2) .046(2) -.0086(15) .0092(17) .0019(17)
C26 .0276(17) .036(2) .0350(18) -.0038(15) .0132(15) -.0004(16)
C31 .0220(17) .032(2) .0318(18) .0019(14) .0075(15) .0031(15)
C32 .0286(18) .0338(19) .0289(17) -.0015(15) .0087(15) .0054(15)
C33 .040(2) .038(2) .0298(18) -.0065(16) .0136(16) .0003(15)
C34 .041(2) .048(2) .0339(19) .0001(18) .0191(16) .0075(18)
C35 .0356(19) .036(2) .043(2) -.0074(16) .0101(17) .0070(18)
C36 .0354(19) .0332(19) .0347(18) -.0034(16) .0087(16) .0031(16)
C41 .0301(18) .0341(19) .0234(17) .0070(15) .0041(15) .0015(15)
C42 .0319(18) .0302(19) .0212(16) .0067(15) .0045(15) .0023(15)
C43 .0351(19) .045(2) .0288(17) .0018(16) .0119(16) .0026(17)
C44 .040(2) .049(2) .0240(17) .0127(18) .0093(16) .0006(17)
C45 .040(2) .038(2) .0267(18) .0076(17) .0032(16) -.0042(15)
C46 .0341(19) .037(2) .0333(18) .0026(15) .0040(16) -.0058(16)
N21 .0250(14) .0294(15) .0278(14) .0000(12) .0054(12) -.0005(12)
N22 .0307(15) .0275(15) .0276(14) -.0030(12) .0086(12) -.0003(12)
N31 .0272(14) .0322(15) .0240(14) -.0028(12) .0066(12) .0013(12)
N32 .0314(15) .0333(15) .0271(14) -.0042(13) .0103(12) .0004(12)
N41 .0305(14) .0282(15) .0273(14) .0015(12) .0052(12) -.0014(12)
N42 .0325(15) .0353(16) .0260(13) .0013(12) .0097(12) .0036(13)
Cl1 .0527(6) .0692(7) .0497(5) .0080(5) .0197(5) .0077(5)
Cl2 .0631(6) .0707(7) .0418(5) .0130(5) .0166(5) -.0041(5)
Cl3 .0726(7) .0364(6) .1281(10) .0117(5) .0068(7) .0068(6)
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
C11 N21 . 1.325(3) ?
C11 C12 . 1.427(3) ?
C11 C16 . 1.473(3) ?
C12 N22 . 1.323(3) ?
C12 C13 . 1.474(3) ?
C13 C14 . 1.429(3) ?
C13 N32 . 1.328(3) no
C14 N31 . 1.328(3) no
C14 C15 . 1.483(3) ?
C15 N41 . 1.333(3) no
C15 C16 . 1.417(3) ?
C16 N42 . 1.329(3) no
N21 C21 . 1.359(3) ?
N22 C22 . 1.362(3) ?
C21 C26 . 1.413(3) ?
C21 C22 . 1.422(3) ?
C22 C23 . 1.413(3) ?
C23 C24 . 1.357(4) ?
C24 C25 . 1.407(4) ?
C25 C26 . 1.352(4) ?
N31 C31 . 1.358(3) no
N32 C32 . 1.363(3) no
C31 C36 . 1.412(4) no
C31 C32 . 1.411(4) no
C32 C33 . 1.416(4) no
C33 C34 . 1.351(4) no
C34 C35 . 1.409(4) no
C35 C36 . 1.366(4) no
N41 C41 . 1.361(3) no
N42 C42 . 1.358(3) no
C41 C46 . 1.418(4) no
C41 C42 . 1.424(4) no
C42 C43 . 1.411(3) no
C43 C44 . 1.358(4) no
C44 C45 . 1.400(4) no
C45 C46 . 1.372(4) no
C1 Cl1 . 1.749(3) no
C1 Cl3 . 1.746(3) no
C1 Cl2 . 1.760(3) no