| x | y | z | Uiso*/Ueq | ||
| C1 | 0.4907 (2) | 0.4345 (3) | 0.35565 (15) | 0.0229 (5) | |
| C2 | 0.4488 (3) | 0.3631 (3) | 0.28604 (17) | 0.0281 (6) | |
| H2 | 0.4897 | 0.2763 | 0.2678 | 0.034* | |
| C3 | 0.3463 (3) | 0.4196 (3) | 0.24308 (18) | 0.0329 (6) | |
| H3 | 0.3161 | 0.3700 | 0.1961 | 0.039* | |
| C4 | 0.2885 (3) | 0.5468 (3) | 0.26835 (18) | 0.0339 (6) | |
| H4 | 0.2185 | 0.5848 | 0.2389 | 0.041* | |
| C5 | 0.3321 (3) | 0.6195 (3) | 0.33647 (18) | 0.0321 (6) | |
| H5 | 0.2932 | 0.7086 | 0.3530 | 0.039* | |
| C6 | 0.4330 (3) | 0.5630 (3) | 0.38118 (17) | 0.0280 (6) | |
| H6 | 0.4619 | 0.6121 | 0.4287 | 0.034* | |
| C7 | 0.6127 (2) | 0.2403 (3) | 0.42665 (15) | 0.0226 (5) | |
| C8 | 0.5090 (3) | 0.0019 (3) | 0.45415 (16) | 0.0263 (5) | |
| H8A | 0.5891 | −0.0479 | 0.4398 | 0.032* | |
| H8B | 0.4389 | −0.0520 | 0.4276 | 0.032* | |
| N1 | 0.5975 (2) | 0.3795 (2) | 0.39925 (14) | 0.0246 (5) | |
| H1N | 0.6591 | 0.4418 | 0.4092 | 0.030* | |
| N2 | 0.5118 (2) | 0.1523 (2) | 0.42399 (14) | 0.0258 (5) | |
| H2N | 0.4421 | 0.1877 | 0.4025 | 0.031* | |
| S1 | 0.75428 (6) | 0.18711 (7) | 0.46353 (4) | 0.0273 (2) |