data_2004992
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_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     11.4770(10)
_cell_length_b     15.123(2)
_cell_length_c     17.242(2)
_cell_angle_alpha     105.780(10)
_cell_angle_beta     99.220(10)
_cell_angle_gamma     107.830(10)
_cell_volume      264E1(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.333
_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
O1A  .7788(4)  .3012(3) 1.2781(3) .165(2)
O2A  .6087(3)  .2405(3) 1.1712(2) .1000(10)
O3A  .5386(3)  .0098(2)  .7013(2) .0920(10)
O4A  .2285(3) -0.2336(2)  .3255(2) .0890(10)
O5A  .1922(3)  -.0928(2)  .3401(2) .1030(10)
O6A -0.1413(3) -0.4119(2)  -.0426(2) .0830(10)
O7A -0.4095(4) -0.5880(4) -0.4032(2) .164(2)
O8A -0.5040(4) -0.5579(4) -0.3081(3) .155(2)
N1A  .0414(3) -0.4021(3)  -.0792(2) .0800(10)
N2A -0.4086(4) -0.5580(3) -0.3304(3) .114(2)
C1A  .6382(7)  .3716(5) 1.3929(5) .145(4)
C2A  .5921(5)  .3303(4) 1.3035(4) .119(3)
C3A  .6709(5)  .2899(4) 1.2519(3) .100(2)
C4A  .6829(4)  .2039(4) 1.1179(3) .094(2)
C5A  .5987(5)  .1538(4) 1.0307(3) .095(2)
C6A  .6745(5)  .1139(4)  .9730(3) .092(2)
C7A  .5960(5)  .0585(4)  .8820(3) .095(2)
C8A  .6751(5)  .0217(4)  .8261(3) .099(2)
C9A  .5963(5)  -.0475(4)  .7374(3) .106(2)
C10A  .4631(4)  -.0365(4)  .6213(3) .082(2)
C11A  .4323(5) -0.1339(3)  .5739(3) .089(2)
C12A  .3562(5) -0.1711(4)  .4919(3) .087(2)
C13A  .3111(4) -0.1093(3)  .4589(3) .077(2)
C14A  .3416(4)  -.0114(3)  .5079(3) .081(2)
C15A  .4177(4)  .0250(3)  .5891(3) .082(2)
C16A  .2366(4) -0.1413(3)  .3710(3) .081(2)
C17A  .1661(4) -0.2698(3)  .2401(3) .082(2)
C18A  .2371(4) -0.2857(3)  .1847(3) .085(2)
C19A  .1781(4) -0.3242(3)  .1001(3) .081(2)
C20A  .0482(4) -0.3459(3)  .0715(3) .075(2)
C21A  -.0203(4) -0.3301(4)  .1288(3) .094(2)
C22A  .0395(4) -0.2913(4)  .2138(3) .103(2)
C23A  -.0121(4) -0.3867(3)  -.0186(3) .079(2)
C24A  -.0588(4) -0.4418(3) -0.1508(3) .076(2)
C25A  -.0612(4) -0.4744(4) -0.2350(3) .093(2)
C26A -0.1790(4) -0.5143(4) -0.2935(3) .089(2)
C27A -0.2872(4) -0.5172(3) -0.2663(3) .082(2)
C28A -0.2893(4) -0.4831(4) -0.1832(3) .084(2)
C29A -0.1718(4) -0.4479(3) -0.1289(3) .075(2)
O1B -0.4643(4) -0.4258(4)
                         -01.0710(3) .160(2)
O2B -0.5310(3) -0.3532(3) -0.9676(2) .1090(10)
O3B  -.0038(3) -0.1371(2) -0.4843(2) .0940(10)
O4B  .1047(3)  .0831(2)  -.0998(2) .0990(10)
O5B  .2591(3)  .0218(3)  -.0965(2) .1210(10)
O6B  .0609(3)  .2683(2)  .2662(2) .0810(10)
O7B  .0871(4)  .4263(4)  .6252(2) .152(2)
O8B  -.0740(4)  .3985(3)  .5275(2) .157(2)
N1B  .2633(3)  .2798(3)  .3055(2) .092(2)
N2B  .0333(4)  .4021(3)  .5528(2) .116(2)
C1B -0.7120(5) -0.4897(4)
                         -01.1851(4) .132(3)
C2B -0.6777(5) -0.4410(4)
                         -01.0977(4) .115(3)
C3B -0.5494(5) -0.4080(4)
                         -01.0474(3) .105(2)
C4B -0.4044(5) -0.3195(4) -0.9144(3) .111(3)
C5B -0.4019(5) -0.2705(4) -0.8275(3) .106(2)
C6B -0.2710(5) -0.2473(4) -0.7687(3) .093(2)
C7B -0.2582(4) -0.1957(4) -0.6773(3) .094(2)
C8B -0.1341(4) -0.1876(3) -0.6217(3) .088(2)
C9B -0.1199(4) -0.1366(4) -0.5307(3) .085(2)
C10B  .0314(4)  -.0945(3) -0.3993(3) .078(2)
C11B  -.0387(4)  -.0502(3) -0.3546(3) .085(2)
C12B  .0069(4)  -.0090(3) -0.2682(3) .084(2)
C13B  .1187(4)  -.0123(3) -0.2273(3) .077(2)
C14B  .1863(4)  -.0588(3) -0.2742(3) .084(2)
C15B  .1419(4)  -.0992(3) -0.3595(3) .080(2)
C16B  .1703(4)  .0304(3) -0.1367(3) .085(2)
C17B  .1273(4)  .1251(3)  -.0131(3) .084(2)
C18B  .0230(4)  .1335(4)  .0135(3) .093(2)
C19B  .0332(4)  .1758(4)  .0965(3) .089(2)
C20B  .1495(4)  .2092(3)  .1539(3) .073(2)
C21B  .2542(4)  .2017(4)  .1266(3) .094(2)
C22B  .2455(4)  .1606(4)  .0434(3) .100(2)
C23B  .1640(4)  .2526(3)  .2431(3) .080(2)
C24B  .2253(4)  .3158(4)  .3767(3) .082(2)
C25B  .2910(5)  .3516(4)  .4613(3) .100(2)
C26B  .2248(5)  .3802(4)  .5175(3) .102(2)
C27B  .1012(5)  .3725(4)  .4889(3) .090(2)
C28B  .0331(4)  .3369(4)  .4056(3) .087(2)
C29B  .1011(4)  .3082(3)  .3523(3) .074(2)
H1A1  .5815  .4003 1.4296 .14
H1A2  .7293  .3737 1.4235 .14
H11A  .4667 -0.1812  .6000 .07
H12A  .3322 -0.2472  .4541 .07
H14A  .3060  .0362  .4827 .06
H15A  .4417  .1010  .6272 .06
H18A  .3376 -0.2684  .2068 .07
H19A  .2327 -0.3376  .0557 .06
H21A -0.1211 -0.3478  .1075 .07
H22A -0.0144 -0.2784  .2587 .09
H25A  .0250 -0.4688 -0.2542 .07
H26A -0.1861 -0.5428 -0.3594 .07
H28A -0.3744 -0.4844 -0.1637 .07
H11B -0.1263 -0.0480 -0.3862 .07
H12B -0.0456  .0262 -0.2323 .06
H14B  .2730 -0.0627 -0.2430 .06
H15B  .1939 -0.1348 -0.3955 .06
H18B -0.0678  .1064 -0.0316 .07
H19B -0.0487  .1829  .1168 .07
H21B  .3450  .2287  .1718 .07
H22B  .3280  .1561  .0225 .09
H25B  .3875  .3566  .4815 .09
H26B  .2696  .4084  .5837 .09
H28B -0.0626  .3345  .3850 .07
H2A1  .5009  .3281 1.2729 .10
H4A1  .7151  .1510 1.1392 .07
H4A2  .7657  .2659 1.1199 .07
H5A1  .5668  .2069 1.0095 .07
H5A2  .5156  .0921 1.0289 .07
H6A1  .7084  .0631  .9965 .07
H6A2  .7562  .1766  .9748 .07
H7A1  .5603  .1086  .8584 .09
H7A2  .5152 -0.0053  .8795 .09
H8A1  .7228 -0.0183  .8556 .09
H8A2  .7466  .0862  .8212 .09
H9A1  .6577 -0.0714  .7005 .09
H9A2  .5227 -0.1126  .7398 .09
H1B1 -0.8090 -0.5135
                    -01.2210 .11
H1B2 -0.6411 -0.5031
                    -01.2159 .11
H2B1 -0.7496 -0.4281
                    -01.0677 .10
H4B1 -0.3384 -0.2668 -0.9352 .10
H4B2 -0.3753 -0.3830 -0.9179 .10
H5B1 -0.4771 -0.3195 -0.8095 .09
H5B2 -0.4178 -0.2012 -0.8222 .09
H6B1 -0.1969 -0.1995 -0.7883 .07
H6B2 -0.2566 -0.3173 -0.7748 .07
H7B1 -0.3388 -0.2380 -0.6589 .07
H7B2 -0.2586 -0.1210 -0.6687 .07
H8B1 -0.0536 -0.1450 -0.6402 .07
H8B2 -0.1337 -0.2622 -0.6305 .07
H9B1 -0.1144 -0.0601 -0.5198 .07
H9B2 -0.2011 -0.1765 -0.5114 .07