Dissertation Martin Krause.pdf - KLUEDO - Universität Kaiserslautern

Atomkoordinaten und äquivalente isotrope Auslenkungsparameter (Å 2 ).
U eq ist definiert als ein Drittel der Spur des orthogonalisierten U ij -Tensors.
x y z Ueq
C(1) 0.6218(3) -0.0030(2) -0.0246(2) 0.034(1)
C(2) 0.7539(3) -0.0094(2) 0.0093(2) 0.033(1)
C(3) 0.8003(3) -0.0952(2) 0.0199(2) 0.035(1)
C(4) 0.9514(3) 0.1158(2) -0.0979(2) 0.036(1)
C(5) 0.8781(3) 0.1132(2) -0.0405(2) 0.032(1)
C(6) 0.8396(3) 0.1796(2) 0.0043(2) 0.033(1)
C(7) 0.8743(3) 0.2577(2) -0.0123(2) 0.038(1)
C(8) 0.8390(3) 0.3191(2) 0.0304(2) 0.040(1)
C(9) 0.7709(3) 0.3018(2) 0.0891(2) 0.035(1)
C(10) 0.7391(3) 0.2225(2) 0.1018(2) 0.033(1)
C(11) 0.6221(3) 0.2391(2) 0.2097(2) 0.030(1)
C(12) 0.5647(3) 0.1909(2) 0.2683(1) 0.030(1)
C(13) 0.6721(3) 0.1663(2) 0.3165(2) 0.039(1)
C(14) 0.3169(3) 0.3280(2) 0.3226(2) 0.035(1)
C(15) 0.3500(3) 0.2668(2) 0.2791(2) 0.032(1)
C(16) 0.2780(3) 0.2319(2) 0.2225(2) 0.033(1)
C(17) 0.1926(3) 0.2790(2) 0.1861(2) 0.039(1)
C(18) 0.1212(3) 0.2430(2) 0.1352(2) 0.041(1)
C(19) 0.1354(3) 0.1616(2) 0.1220(2) 0.039(1)
C(20) 0.2213(3) 0.1190(2) 0.1620(2) 0.034(1)
C(21) 0.1554(3) -0.0194(2) 0.1310(2) 0.035(1)
C(22) 0.1800(3) -0.1043(2) 0.1583(2) 0.034(1)
C(23) 0.1240(3) -0.1090(2) 0.2302(2) 0.043(1)
C(24) 0.0521(3) -0.2417(2) 0.0349(2) 0.040(1)
C(25) 0.1329(3) -0.1779(2) 0.0475(2) 0.034(1)
C(26) 0.2132(3) -0.1301(2) 0.0007(2) 0.034(1)
C(27) 0.1686(3) -0.1157(2) -0.0644(2) 0.040(1)
C(28) 0.2440(3) -0.0694(2) -0.1063(2) 0.043(1)
C(29) 0.3614(3) -0.0395(2) -0.0843(2) 0.040(1)
C(30) 0.4011(3) -0.0608(2) -0.0185(2) 0.035(1)
N(1) 0.5249(2) -0.0427(2) 0.0079(1) 0.034(1)
N(2) 0.8461(2) 0.0335(2) -0.0349(1) 0.032(1)
N(3) 0.8971(3) -0.0089(2) -0.0866(1) 0.038(1)
N(4) 0.9623(3) 0.0418(2) -0.1245(1) 0.038(1)
N(5) 0.7720(2) 0.1616(2) 0.0604(1) 0.035(1)
N(6) 0.6706(3) 0.1945(2) 0.1588(1) 0.036(1)
N(7) 0.4704(2) 0.2438(2) 0.3013(1) 0.030(1)
N(8) 0.5090(2) 0.2894(2) 0.3541(1) 0.033(1)
N(9) 0.4154(2) 0.3403(2) 0.3671(1) 0.035(1)
N(10) 0.2947(2) 0.1526(2) 0.2105(1) 0.033(1)
N(11) 0.2398(2) 0.0353(2) 0.1575(1) 0.034(1)
N(12) 0.1178(2) -0.1641(2) 0.1148(1) 0.033(1)
N(13) 0.0315(3) -0.2167(2) 0.1419(2) 0.042(1)
N(14) -0.0078(3) -0.2641(2) 0.0928(2) 0.045(1)
N(15) 0.3276(2) -0.1034(2) 0.0241(1) 0.031(1)
O(1) 0.6065(2) 0.0348(2) -0.0770(1) 0.047(1)
O(2) 0.6254(2) 0.3125(1) 0.2115(1) 0.035(1)
O(3) 0.0656(2) -0.0030(1) 0.0937(1) 0.041(1)
O(4) 0.5565(2) 0.4652(1) 0.2577(1) 0.034(1)
O(5) 0.6653(2) 0.0274(1) 0.1777(1) 0.048(1)
O(6) 0.1461(3) 0.4954(2) 0.2215(1) 0.066(1)
O(7) 0.0133(3) 0.1222(2) 0.2848(2) 0.087(1)
96