Arbeit komplett 12.07.2003 komplett Annahmeste - ArchiMeD

10.6 Röntgenkristallographische Daten 299
10.6.1.3 Endkoordinaten und äquivalente Auslenkungsparameter (Å 2 )
Uäq = (1/3)∗ΣΣUijai∗aj∗aiaj
Atom X Y Z Uäq
N1 0.3611(2) 0.2171(2) 0.5044(2) 0.0455(7)
C2 0.1963(3) 0.1848(2) 0.3940(2) 0.0434(8)
C3 0.0410(3) 0.1470(3) 0.4067(3) 0.054(1)
C4 -0.1076(3) 0.1175(3) 0.2774(3) 0.060(1)
C5 -0.1019(3) 0.1282(3) 0.1383(3) 0.058(1)
C6 0.0522(3) 0.1684(3) 0.1262(3) 0.0508(9)
C7 0.2068(3) 0.1980(2) 0.2557(2) 0.0406(8)
C8 0.3879(3) 0.2432(2) 0.2886(2) 0.0407(8)
C9 0.4753(3) 0.2533(2) 0.4425(2) 0.0401(8)
C10 0.6625(3) 0.2896(2) 0.5376(2) 0.0415(8)
C11 0.7364(3) 0.1810(2) 0.6128(2) 0.0500(9)
C12 0.9110(3) 0.2134(3) 0.7016(3) 0.0558(10)
C13 1.0118(3) 0.3525(3) 0.7190(3) 0.0578(10)
C14 0.9388(3) 0.4612(3) 0.6475(3) 0.066(1)
C15 0.7654(3) 0.4289(3) 0.5565(3) 0.057(1)
C16 0.4714(3) 0.2747(2) 0.1889(2) 0.0424(8)
C17 0.3971(3) 0.2501(3) 0.0401(2) 0.0494(9)
C18 0.4864(3) 0.2894(3) -0.0562(2) 0.0486(9)
O19 0.4201(3) 0.2521(3) -0.1886(2) 0.0845(10)
O20 0.6459(2) 0.3720(2) 0.0136(2) 0.0551(7)
C21 0.7398(4) 0.4142(3) -0.0763(3) 0.067(1)
10.6.1.4 Anisotrope Auslenkungsparameter
Atom U11 U22 U33 U12 U13 U23
N1 0.063(1) 0.048(1) 0.0303(8) 0.0170(8) 0.0229(8) 0.0063(7)
C2 0.061(1) 0.037(1) 0.041(1) 0.0176(9) 0.0270(9) 0.0075(8)
C3 0.072(1) 0.049(1) 0.060(1) 0.019(1) 0.043(1) 0.013(1)
C4 0.060(1) 0.054(1) 0.081(2) 0.018(1) 0.042(1) 0.014(1)
C5 0.050(1) 0.056(1) 0.064(2) 0.017(1) 0.019(1) 0.010(1)
C6 0.051(1) 0.060(1) 0.041(1) 0.0176(10) 0.0175(9) 0.0084(10)
C7 0.052(1) 0.039(1) 0.0354(10) 0.0162(8) 0.0211(8) 0.0073(8)
C8 0.050(1) 0.044(1) 0.0305(9) 0.0170(8) 0.0174(8) 0.0057(8)
C9 0.055(1) 0.038(1) 0.0309(9) 0.0162(8) 0.0188(8) 0.0057(8)
C10 0.055(1) 0.044(1) 0.0261(8) 0.0181(9) 0.0154(8) 0.0026(8)
C11 0.062(1) 0.044(1) 0.039(1) 0.0181(10) 0.0137(9) 0.0016(9)
C12 0.066(1) 0.061(1) 0.039(1) 0.032(1) 0.0127(10) 0.002(1)
C13 0.052(1) 0.071(2) 0.043(1) 0.020(1) 0.0117(10) -0.003(1)
C14 0.062(1) 0.054(1) 0.065(2) 0.006(1) 0.015(1) 0.005(1)
C15 0.065(1) 0.046(1) 0.052(1) 0.018(1) 0.016(1) 0.011(1)