| x | y | z | Uiso*/Ueq | ||
| C11 | 0.1250 (2) | 0.29913 (8) | 0.4985 (2) | 0.0442 (5) | |
| C7 | 0.5205 (3) | 0.07771 (8) | 0.7843 (3) | 0.0522 (5) | |
| H7 | 0.4723 | 0.0607 | 0.6636 | 0.063* | |
| C10 | 0.3534 (3) | 0.16740 (8) | 0.6404 (3) | 0.0493 (5) | |
| H10 | 0.3171 | 0.1508 | 0.5201 | 0.059* | |
| C9 | 0.4743 (2) | 0.13484 (8) | 0.8080 (2) | 0.0467 (5) | |
| C6 | 0.6382 (3) | 0.04596 (8) | 0.9394 (3) | 0.0508 (5) | |
| C8 | 0.5451 (3) | 0.16011 (9) | 0.9895 (2) | 0.0529 (5) | |
| H8 | 0.5130 | 0.1980 | 1.0067 | 0.063* | |
| C4 | 0.6637 (3) | 0.12845 (9) | 1.1436 (3) | 0.0526 (5) | |
| C5 | 0.7116 (2) | 0.07116 (8) | 1.1194 (3) | 0.0499 (5) | |
| C12 | −0.0302 (4) | 0.37985 (10) | 0.3123 (3) | 0.0850 (8) | |
| H12A | −0.0984 | 0.3825 | 0.3820 | 0.127* | |
| H12B | −0.1010 | 0.3900 | 0.1813 | 0.127* | |
| H12C | 0.0666 | 0.4065 | 0.3662 | 0.127* | |
| C3 | 0.6171 (3) | −0.03833 (9) | 0.7485 (3) | 0.0677 (6) | |
| H3A | 0.4927 | −0.0390 | 0.7001 | 0.102* | |
| H3B | 0.6600 | −0.0779 | 0.7609 | 0.102* | |
| H3C | 0.6482 | −0.0169 | 0.6620 | 0.102* | |
| C1 | 0.7014 (4) | 0.20690 (11) | 1.3617 (3) | 0.0986 (10) | |
| H1A | 0.7253 | 0.2340 | 1.2818 | 0.148* | |
| H1B | 0.7713 | 0.2169 | 1.4931 | 0.148* | |
| H1C | 0.5804 | 0.2092 | 1.3335 | 0.148* | |
| C2 | 1.0022 (3) | 0.04729 (13) | 1.3133 (4) | 0.0950 (9) | |
| H2A | 1.0190 | 0.0332 | 1.2067 | 0.143* | |
| H2B | 1.0752 | 0.0254 | 1.4253 | 0.143* | |
| H2C | 1.0323 | 0.0883 | 1.3335 | 0.143* | |
| O5 | 0.03345 (18) | 0.32059 (5) | 0.32345 (16) | 0.0574 (4) | |
| O4 | 0.1466 (2) | 0.32391 (5) | 0.64414 (17) | 0.0632 (5) | |
| O2 | 0.82545 (17) | 0.03987 (6) | 1.27554 (19) | 0.0608 (4) | |
| O3 | 0.6917 (2) | −0.01046 (6) | 0.9293 (2) | 0.0670 (5) | |
| O1 | 0.7416 (2) | 0.14863 (6) | 1.32715 (18) | 0.0745 (5) | |
| N1 | 0.29649 (19) | 0.21810 (6) | 0.65536 (19) | 0.0442 (4) | |
| N2 | 0.1871 (2) | 0.24529 (6) | 0.4883 (2) | 0.0492 (4) | |
| H2 | 0.1588 | 0.2285 | 0.3801 | 0.059* |