x

y

z

U_eq

P(1)

0.60202 (7)

0.25352 (15)

0.57581 (5)

0.0362 (3)

O(1)

0.6509 (2)

0.3450 (5)

0.66320 (14)

0.0475 (7)

O(2)

0.6548 (2)

0.0074 (4)

0.57063 (17)

0.0502 (7)

O(3)

0.6579 (2)

0.3945 (5)

0.50855 (15)

0.0487 (7)

O(4)

0.4629 (2)

0.2512 (4)

0.55S160 (15)

0.0449 (6)

O(5)

0.5701 (2)

0.3258 (5)

0.93403 (16)

0.0542 (7)

N(1)

0.6462 (3)

0.1197 (5)

0.81032 (18)

0.0399 (7)

N(2)

0.3844 (3)

0.2644 (7)

0.9657 (2)

0.0446 (8)

C(1)

0.4729 (3)

0.2159 (6)

0.9236 (2)

0.0391 (8)

C(2)

0.4549 (3)

0.0162 (5)

0.86331 (19)

0.0359 (7)

C(3)

0.5367 (3)

−0.0232 (6)

0.8080 (2)

0.0381 (8)

C(4)

0.5188 (4)

−0.2011 (7)

0.7507 (2)

0.0519 (10)

C(5)

0.4197 (4)

−0.3457 (7)

0.7482 (3)

0.0557 (10)

C(6)

0.3388 (4)

−0.3137 (7)

0.8035 (2)

0.0496 (9)

C(7)

0.3566 (3)

−0.1349 (6)

0.8605 (2)

0.0446 (8)