#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004991.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_2004991
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1499
_journal_page_last     1503
_publ_section_title
;
Two Mesogenic Nitrobenzoxazoles
;
_chemical_formula_moiety     'C29 H26 N2 O8'
_chemical_formula_sum     'C29 H26 N2 O8'
_chemical_formula_weight     530.54
_symmetry_cell_setting    'triclinic'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     8.744(2)
_cell_length_b     11.087(2)
_cell_length_c     14.511(3)
_cell_angle_alpha     106.16(2)
_cell_angle_beta     102.98(2)
_cell_angle_gamma     75.31(2)
_cell_volume     1288.9(5)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.367
_cell_measurement_temperature     295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O1 1.3245(3) 1.0517(2)  -.09100(10)
                                  .1091(6)
O2 1.2266(2) 1.08250(10)
                        .04440(10)
                                 .0745(5)
O3 1.0695(2)  .44660(10)
                        .21170(10)
                                 .0747(5)
O4  .7984(2)  .2622(2)  .51210(10)
                                 .0913(6)
O5  .8475(2)  .08670(10)
                        .39120(10)
                                 .0734(5)
O6  .6602(2) -0.10350(10)
                         .60250(10)
                                  .0621(5)
O7  .3476(2) -0.3506(2)  .89650(10)
                                  .1064(6)
O8  .4195(2) -0.5397(2)  .81010(10)
                                  .1078(6)
N1  .6215(2) -0.2771(2)  .48200(10)
                                  .0666(6)
N2  .4063(2) -0.4236(2)  .82800(10)
                                  .0735(6)
C1 1.2995(4) 1.3221(2)  -.0494(2) .0936(9)
C2 1.2487(3) 1.2639(2)  .0023(2) .0730(7)
C3 1.2710(3) 1.1231(2)  -.0218(2) .0695(7)
C4 1.2488(3)  .9446(2)  .0306(2) .0766(6)
C5 1.1902(3)  .9221(2)  .1131(2) .0773(6)
C6 1.2002(3)  .7796(2)  .1014(2) .0786(6)
C7 1.1368(3)  .7520(2)  .1811(2) .0776(6)
C8 1.1357(3)  .6102(2)  .1625(2) .0704(6)
C9 1.0637(3)  .5823(2)  .2378(2) .0725(6)
C10 1.0133(3)  .3962(2)  .2701(2) .0612(6)
C11  .9494(3)  .4663(2)  .3520(2) .0684(6)
C12  .8961(3)  .4038(2)  .4055(2) .0654(6)
C13  .9069(3)  .2729(2)  .3780(2) .0654(6)
C14  .9704(3)  .2036(2)  .2948(2) .0671(6)
C15 1.0236(3)  .2647(2)  .2413(2) .0711(6)
C16  .8452(3)  .2116(2)  .4368(2) .0618(6)
C17  .7821(3)  .0024(2)  .4187(2) .0601(6)
C18  .7544(3)  .0148(2)  .5113(2) .0618(6)
C19  .6975(3)  -.0873(2)  .51990(10)
                                   .0560(6)
C20  .6712(3) -0.1919(2)  .4460(2) .0613(6)
C21  .6959(3) -0.1992(2)  .3534(2) .0734(7)
C22  .7516(3)  -.0998(2)  .3407(2) .0699(7)
C23  .6178(3) -0.2217(2)  .5719(2) .0583(6)
C24  .5699(3) -0.2709(2)  .6426(2) .056(2)
C25  .5213(3) -0.1919(2)  .7277(2) .0605(6)
C26  .4670(3) -0.2414(2)  .7890(2) .0628(7)
C27  .4652(3) -0.3705(2)  .7642(2) .0596(6)
C28  .5156(3) -0.4521(2)  .6808(2) .0663(6)
C29  .5687(3) -0.4016(2)  .6202(2) .0641(6)
H1C1 1.296(3) 1.417(2)  -.031(2) .062(9)
H2C1 1.370(3) 1.271(2)  -.096(2) .053(8)
HC2 1.196(3) 1.311(2)  .058(2) .047(7)
H1C4 1.372(3)  .907(2)  .032(2) .063(9)
H2C4 1.190(3)  .909(2)  -.032(2) .057(9)
H1C5 1.254(3)  .959(2)  .179(2) .056(9)
H2C5 1.083(3)  .971(2)  .116(2) .068(9)
H1C6 1.318(3)  .730(3)  .096(2) .080(9)
H2C6 1.137(3)  .746(2)  .038(2) .053(7)
H1C7 1.204(3)  .779(2)  .241(2) .042(7)
H2C7 1.023(3)  .810(2)  .186(2) .058(9)
H1C8 1.245(3)  .557(2)  .162(2) .034(6)
H2C8 1.072(3)  .584(2)  .095(2) .050(7)
H1C9 1.138(3)  .603(2)  .306(2) .056(9)
H2C9  .945(3)  .629(2)  .235(2) .056(9)
HC11  .939(3)  .555(2)  .371(2) .042(7)
HC12  .857(3)  .455(2)  .466(2) .051(7)
HC14  .981(3)  .114(2)  .273(2) .042(7)
HC15 1.064(3)  .221(2)  .1820(10)
                                .034(6)
HC18  .775(3)  .091(2)  .566(2) .057(9)
HC21  .671(3) -0.277(3)  .298(2) .073(9)
HC22  .771(3) -0.100(2)  .277(2) .044(7)
HC25  .522(3) -0.103(2)  .741(2) .040(7)
HC26  .430(3) -0.185(2)  .847(2) .040(7)
HC28  .513(2) -0.538(2)  .6640(10)
                                 .029(6)
HC29  .603(3) -0.453(2)  .560(2) .038(6)
_cod_database_code 2004991