| x | y | z | Uiso*/Ueq | ||
| O1 | 0.1048 (2) | 0.62026 (7) | 0.20002 (11) | 0.0221 (4) | |
| O3 | −0.4360 (3) | 0.73867 (7) | 0.01862 (12) | 0.0230 (4) | |
| O2 | −0.6161 (2) | 0.62208 (7) | −0.01700 (11) | 0.0243 (4) | |
| C10 | −0.4499 (3) | 0.66119 (10) | 0.02530 (16) | 0.0184 (4) | |
| C6 | 0.1914 (3) | 0.48387 (10) | 0.22525 (16) | 0.0181 (4) | |
| N1 | −0.0666 (3) | 0.67215 (8) | 0.14685 (14) | 0.0225 (4) | |
| C4 | 0.5520 (4) | 0.44302 (11) | 0.34137 (19) | 0.0256 (5) | |
| H4 | 0.692513 | 0.455560 | 0.387897 | 0.031* | |
| C7 | 0.0322 (4) | 0.54579 (9) | 0.17410 (16) | 0.0174 (4) | |
| C9 | −0.2320 (3) | 0.62718 (10) | 0.09196 (15) | 0.0180 (4) | |
| C5 | 0.4000 (4) | 0.50161 (10) | 0.29503 (17) | 0.0234 (5) | |
| H5 | 0.438869 | 0.553372 | 0.311094 | 0.028* | |
| C3 | 0.4941 (4) | 0.36559 (11) | 0.31817 (17) | 0.0249 (5) | |
| H3 | 0.596502 | 0.326217 | 0.348598 | 0.030* | |
| C1 | 0.1308 (4) | 0.40540 (10) | 0.20262 (16) | 0.0203 (4) | |
| H1 | −0.010182 | 0.392615 | 0.156628 | 0.024* | |
| C12 | −0.5855 (4) | 0.86283 (11) | −0.04174 (18) | 0.0273 (5) | |
| H12A | −0.579681 | 0.880375 | 0.035929 | 0.041* | |
| H12B | −0.711938 | 0.890614 | −0.086440 | 0.041* | |
| H12C | −0.429204 | 0.872225 | −0.071751 | 0.041* | |
| C8 | −0.1780 (3) | 0.54715 (9) | 0.10639 (16) | 0.0185 (4) | |
| H8 | −0.267753 | 0.504983 | 0.075862 | 0.022* | |
| C11 | −0.6410 (4) | 0.77721 (11) | −0.04635 (18) | 0.0243 (5) | |
| H11A | −0.794720 | 0.766468 | −0.012878 | 0.029* | |
| H11B | −0.654755 | 0.759053 | −0.124690 | 0.029* | |
| C2 | 0.2846 (4) | 0.34724 (10) | 0.24996 (17) | 0.0237 (5) | |
| H2 | 0.245566 | 0.295307 | 0.235394 | 0.028* |