SHELXL-97 Triclinic -P 1 193.0 1562.0 2.35 25.89 fragment orange-red 0.52 0.12 0.06 1.347 not measured 312.0 0.094 integration 0.9527 0.9944 Bruker SHELXTL (Bruker, 1997) 193.0 0.71073 MoK\a fine-focus sealed tube graphite Bruker PLATFORM diffractometer/SMART 1000 CCD area detector \w scans 8.192 0.0 0.0 0.0 5484.0 0.0289 0.0486 -9.0 8.0 -12.0 12.0 -14.0 14.0 1.89 26.38 2972.0 1910.0 I>2\s(I) Bruker SMART (Bruker, 1997) Bruker SAINT (Bruker, 1997) Bruker SAINT (Bruker, 1997) SHELXS-97 (Sheldrick, 1990) SHELXL-97 (Sheldrick, 1997) Bruker SHELXTL (Bruker, 1997) Bruker SHELXTL (Bruker, 1997) Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Fsqd full calc calc w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 direct difmap constr none 2972.0 201.0 0.0 0.0835 0.0474 0.137 0.1205 1.013 1.013 0.0 0.0 All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. 0.992 26.38 0.992 0.234 -0.181 0.041 N2| H2N| N4| 0.88| 1.94| 2.606| 131.1| .| 297.32 geom |C|H|N|O| |C|H|N|O| |0.0033|0.0|0.0061|0.0106| |0.0016|0.0|0.0033|0.0060| |International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4|International Tables Vol C Tables 4.2.6.8 and 6.1.1.4| |O1|O2|N1|N2|N3|N4|N5|C1|C11|C12|C13|C14|C15|C16|C17|C21|C22|C23|C24|C25|C26|C27| |0.0665|0.0697|0.0354|0.0419|0.033|0.0347|0.0432|0.0332|0.0351|0.0793|0.0933|0.0467|0.0531|0.0547|0.0836|0.0295|0.0384|0.0379|0.0323|0.0458|0.0417|0.0537| |0.0472|0.0357|0.0367|0.0355|0.0318|0.0312|0.0353|0.0337|0.037|0.0421|0.0334|0.0423|0.0466|0.0353|0.0513|0.034|0.0338|0.0321|0.0475|0.0406|0.0289|0.0641| |0.0558|0.0438|0.0394|0.0328|0.0395|0.0355|0.0421|0.0346|0.0321|0.0392|0.0438|0.0344|0.0384|0.0411|0.0405|0.0353|0.0355|0.0483|0.043|0.0351|0.0429|0.0524| |0.0329|0.0112|0.0172|0.0141|0.017|0.0134|0.0187|0.0154|0.0128|0.0212|0.0163|0.0128|0.0222|0.0171|0.0145|0.014|0.0099|0.0171|0.0227|0.0092|0.0108|0.0305| |0.0158|0.0144|0.0059|0.0094|0.0077|0.0061|0.0125|0.0063|0.0070|0.0194|0.0218|0.0109|0.0133|0.011|0.0201|0.0082|0.0070|0.0086|0.0101|0.011|0.0101|0.0197| |0.0127|0.0063|0.015|0.0115|0.0132|0.0107|0.0157|0.0133|0.0116|0.0157|0.0151|0.0098|0.0129|0.0122|0.0124|0.0127|0.01|0.0066|0.0136|0.014|0.0107|0.0182| |O1|O2|N1|N1|N2|N3|N3|N4|N5|C11|C11|C12|C13|C14|C14|C15|C21|C21|C22|C23|C24|C24|C25| |N5|N5|N2|C1|C11|N4|C1|C21|C1|C12|C16|C13|C14|C15|C17|C16|C26|C22|C23|C24|C25|C27|C26| |1.2185|1.23|1.305|1.32|1.402|1.2877|1.357|1.412|1.462|1.377|1.386|1.378|1.387|1.38|1.501|1.388|1.39|1.393|1.374|1.389|1.396|1.501|1.372| |N2|N1|N4|N3|O1|O1|O2|N1|N1|N3|C12|C12|C16|C11|C12|C15|C15|C13|C14|C11|C26|C26|C22|C23|C22|C23|C23|C25|C26|C25| |N1|N2|N3|N4|N5|N5|N5|C1|C1|C1|C11|C11|C11|C12|C13|C14|C14|C14|C15|C16|C21|C21|C21|C22|C23|C24|C24|C24|C25|C26| |C1|C11|C1|C21|O2|C1|C1|N3|N5|N5|C16|N2|N2|C13|C14|C13|C17|C17|C16|C15|C22|N4|N4|C21|C24|C25|C27|C27|C24|C21| |117.19|120.75|114.59|115.24|123.66|119.2|117.08|134.25|113.11|112.61|119.48|117.65|122.86|120.37|121.36|117.51|121.55|120.94|122.0|119.27|119.33|124.36|116.31|120.38|121.18|117.56|120.69|121.75|122.14|119.42| organic CIF Contains no X-H Bonds ...................... ? CIF Contains no X-Y-H or H-Y-H Angles .......... ? Predicted and Reported Transmissions Identical . ? The su's on the Cell Angles are Equal (x 10000) 200 Deg. Short Inter X...Y Contact N4 .. C1 .. 3.00 Ang. C-C = 0.0030 A 733.02(18) 733.01(18) P -1 P -1 -P 1 -P 1 C15 H15 N5 O2 C15 H15 N5 O2 C15 H15 N5 O2 C15 H15 N5 O2 297.32 297.32 1.347 1.347 2 2 0.094 0.094 312.0 312.0 312.12 9,12,14 9,12,14 2995 2972 0.987,0.994 0.953,0.994 0.952 Ratio = 0.992 http://dynhost1.iucr.org/tmp/012808224138/platon_vic0502te.gif 10.1021/ic7019445 7.2118 9.8215 11.7772 110.419 96.245 105.752 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 -1.0 0.0 0.0 0.0 0.0 1.0 0.0541 Uani O1 . 0.0533 Uani O2 . 0.0361 Uani N1 . 0.0368 Uani N2 . 0.044 Uiso calc H2N R 0.0335 Uani N3 . 0.034 Uani N4 . 0.0384 Uani N5 . 0.0329 Uani C1 . 0.0352 Uani C11 . 0.0525 Uani C12 . 0.063 Uiso calc H12 R 0.0573 Uani C13 . 0.069 Uiso calc H13 R 0.0428 Uani C14 . 0.045 Uani C15 . 0.054 Uiso calc H15 R 0.0437 Uani C16 . 0.052 Uiso calc H16 R 0.0612 Uani C17 . 0.073 Uiso calc H17A R 0.073 Uiso calc H17B R 0.073 Uiso calc H17C R 0.0323 Uani C21 . 0.0375 Uani C22 . 0.045 Uiso calc H22 R 0.0402 Uani C23 . 0.048 Uiso calc H23 R 0.0393 Uani C24 . 0.0421 Uani C25 . 0.051 Uiso calc H25 R 0.039 Uani C26 . 0.047 Uiso calc H26 R 0.0542 Uani C27 . 0.065 Uiso calc H27A R 0.065 Uiso calc H27B R 0.065 Uiso calc H27C R 1.2184888796341897 1.2297275704730117 1.3048464309984644 T 1.319645473864178 0.8803524198865873 1.4023015225864248 T 1.2876490064203066 1.3574803328267604 1.4121136721534677 1.4612727851525584 1.3772255096414907 1.3864573713942336 0.9497957759751811 1.3788702616900803 0.9494826343538243 1.3876733170080033 1.3794572217990968 1.5001572325251062 0.9500883196031086 1.3881016764477536 0.9496999727763739 0.9798804889834659 0.9804931140419958 0.98043694412109 1.3935754104646532 1.3901249039809145 0.9492914915647926 1.3738785359010908 0.9498527214489476 1.3885364156854705 1.3960602578448311 1.501644085388752 0.9501398943745683 1.3718809113058166 0.9500141241520279 0.980007156574261 0.9797094984984013 0.9800666551723098 [H]C=2C([H])=C(C([H])=C([H])C=2(N=NC(=NN([H])C1=C([H])C([H])=C(C([H])=C1([H]))C([H])([H])[H])[N+](=O)[O-]))C([H])([H])[H] InChI=1/C15H15N5O2/c1-11-3-7-13(8-4-11)16-18-15(20(21)22)19-17-14-9-5-12(2)6-10-14/h3-10,16H,1-2H3/b18-15+,19-17+