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
I(1) 0.6230(1) 0.8207(1) 0.4171(1) 0.040(1)
N(1) 1.2253(2) 0.8802(2) 0.2529(2) 0.040(1)
Na(1) 1.0386(1) 0.9459(1) 0.2401(1) 0.031(1)
O(1) 1.1055(3) 0.8565(2) 0.3763(2) 0.050(1)
O(2) 0.9117(2) 0.9403(2) 0.3291(2) 0.041(1)
O(3) 0.9949(2) 1.0680(2) 0.2911(2) 0.041(1)
O(4) 1.1815(2) 1.0422(2) 0.2534(2) 0.045(1)
O(5) 1.0175(2) 0.8890(2) 0.0830(2) 0.042(1)
O(6) 0.8457(2) 0.9615(2) 0.0997(2) 0.042(1)
O(7) 0.7237(2) 0.9273(2) -0.0576(2) 0.038(1)
C(1) 1.2741(4) 0.8378(3) 0.3467(4) 0.058(1)
C(2) 1.1842(3) 0.7996(2) 0.3746(3) 0.044(1)
C(3) 1.0226(3) 0.8296(2) 0.4078(3) 0.044(1)
C(4) 0.9508(4) 0.8928(2) 0.4170(3) 0.043(1)
C(5) 0.8549(3) 1.0083(2) 0.3324(2) 0.034(1)
C(6) 0.7622(3) 1.0100(2) 0.3558(2) 0.036(1)
C(7) 0.7067(3) 1.0814(2) 0.3563(2) 0.036(1)
C(8) 0.6105(3) 1.0850(2) 0.3816(3) 0.041(1)
C(9) 0.5579(3) 1.1549(3) 0.3810(3) 0.044(1)
C(10) 0.5986(3) 1.2232(2) 0.3542(3) 0.046(1)
C(11) 0.6913(3) 1.2213(2) 0.3297(3) 0.042(1)
C(12) 0.7474(3) 1.1508(2) 0.3297(3) 0.037(1)
C(13) 0.8433(3) 1.1473(2) 0.3048(3) 0.038(1)
C(14) 0.8971(3) 1.0782(2) 0.3071(2) 0.035(1)
C(15) 1.0479(4) 1.1331(2) 0.2692(4) 0.056(1)
C(16) 1.1723(4) 1.1139(2) 0.2986(4) 0.052(1)
C(17) 1.2980(3) 1.0140(3) 0.2987(4) 0.052(1)
C(18) 1.3034(4) 0.9390(3) 0.2432(3) 0.051(1)
C(19) 1.1952(4) 0.8239(2) 0.1661(4) 0.051(1)
C(20) 1.1144(3) 0.8576(2) 0.0699(3) 0.043(1)
C(21) 0.9179(3) 0.8949(2) -0.0064(3) 0.037(1)
C(22) 0.8264(3) 0.9314(2) 0.0199(2) 0.034(1)
C(23) 0.6267(3) 0.9676(2) -0.0472(3) 0.040(1)
C(24) 0.5591(3) 0.9132(2) -0.0134(3) 0.036(1)
C(25) 0.4576(3) 0.8803(2) -0.0843(3) 0.038(1)
C(26) 0.3904(4) 0.8322(2) -0.0551(3) 0.042(1)
C(27) 0.4230(4) 0.8163(2) 0.0455(3) 0.045(1)
C(28) 0.5220(4) 0.8482(2) 0.1170(3) 0.046(1)
C(29) 0.5906(3) 0.8973(2) 0.0885(3) 0.042(1)
86