| x | y | z | Uiso*/Ueq | ||
| F1 | 0.1012 (3) | 0.49942 (9) | 0.14190 (14) | 0.0349 (5) | |
| O1 | 0.1649 (3) | 0.53996 (11) | 0.37977 (16) | 0.0296 (5) | |
| N1 | 0.0596 (3) | 0.29674 (13) | 0.33292 (17) | 0.0204 (5) | |
| N2 | 0.250000 | 0.41071 (19) | 0.500000 | 0.0218 (6) | |
| C2 | 0.0612 (4) | 0.41086 (16) | 0.1771 (2) | 0.0245 (6) | |
| C1 | 0.0945 (3) | 0.38567 (15) | 0.2979 (2) | 0.0217 (5) | |
| C5 | −0.0104 (3) | 0.23375 (15) | 0.2494 (2) | 0.0208 (5) | |
| H5 | −0.037842 | 0.171355 | 0.274533 | 0.025* | |
| C4 | −0.0453 (3) | 0.25475 (16) | 0.1273 (2) | 0.0233 (5) | |
| H4 | −0.094044 | 0.207588 | 0.070604 | 0.028* | |
| C3 | −0.0075 (4) | 0.34557 (16) | 0.0902 (2) | 0.0247 (6) | |
| H3 | −0.028177 | 0.362470 | 0.007558 | 0.030* | |
| C6 | 0.1711 (3) | 0.45473 (15) | 0.3944 (2) | 0.0213 (5) | |
| H2 | 0.250000 | 0.351 (3) | 0.500000 | 0.026* |