| x | y | z | Uiso*/Ueq | ||
| Mo1 | 0.169567 (7) | 0.55438 (2) | 0.093970 (13) | 0.01640 (7) | |
| O1 | 0.23804 (6) | 0.54087 (18) | 0.09191 (12) | 0.0191 (3) | |
| O2 | 0.11949 (6) | 0.47242 (19) | 0.13716 (13) | 0.0209 (3) | |
| O3 | 0.02944 (7) | 0.4772 (2) | 0.13247 (15) | 0.0299 (4) | |
| O4 | 0.17354 (6) | 0.74754 (19) | 0.12674 (13) | 0.0244 (4) | |
| O5 | 0.13736 (7) | 0.5485 (2) | −0.03385 (13) | 0.0254 (4) | |
| N1 | 0.19324 (7) | 0.3025 (2) | 0.11307 (13) | 0.0163 (3) | |
| N2 | 0.24201 (7) | 0.2753 (2) | 0.12187 (14) | 0.0176 (4) | |
| C1 | 0.11885 (8) | 0.1902 (3) | 0.12040 (16) | 0.0185 (4) | |
| C2 | 0.09645 (8) | 0.3331 (3) | 0.12693 (16) | 0.0187 (4) | |
| C3 | 0.04804 (9) | 0.3332 (3) | 0.12641 (17) | 0.0226 (4) | |
| C4 | 0.02337 (9) | 0.1919 (3) | 0.11911 (19) | 0.0285 (5) | |
| H4 | −0.0093 | 0.1918 | 0.1170 | 0.034* | |
| C5 | 0.04618 (10) | 0.0501 (3) | 0.1148 (2) | 0.0282 (5) | |
| H5 | 0.0291 | −0.0456 | 0.1111 | 0.034* | |
| C6 | 0.09347 (9) | 0.0485 (3) | 0.11585 (19) | 0.0236 (5) | |
| H6 | 0.1089 | −0.0482 | 0.1135 | 0.028* | |
| C7 | 0.16837 (8) | 0.1801 (3) | 0.12059 (16) | 0.0189 (4) | |
| H7 | 0.1832 | 0.0799 | 0.1264 | 0.023* | |
| C8 | −0.02257 (10) | 0.4859 (4) | 0.1098 (2) | 0.0357 (6) | |
| H8A | −0.0409 | 0.4339 | 0.0452 | 0.054* | |
| H8B | −0.0327 | 0.5958 | 0.1053 | 0.054* | |
| H8C | −0.0297 | 0.4340 | 0.1633 | 0.054* | |
| C9 | 0.26226 (8) | 0.4068 (3) | 0.11017 (16) | 0.0171 (4) | |
| C10 | 0.31418 (8) | 0.4117 (3) | 0.11898 (17) | 0.0186 (4) | |
| C11 | 0.33256 (9) | 0.5503 (3) | 0.09429 (18) | 0.0212 (4) | |
| H11 | 0.3115 | 0.6383 | 0.0706 | 0.025* | |
| C12 | 0.38163 (10) | 0.5592 (3) | 0.1044 (2) | 0.0265 (5) | |
| H12 | 0.3938 | 0.6532 | 0.0874 | 0.032* | |
| C13 | 0.41308 (10) | 0.4306 (3) | 0.1396 (2) | 0.0279 (5) | |
| H13 | 0.4466 | 0.4370 | 0.1470 | 0.033* | |
| C14 | 0.39471 (9) | 0.2927 (3) | 0.1637 (2) | 0.0277 (5) | |
| H14 | 0.4158 | 0.2048 | 0.1873 | 0.033* | |
| C15 | 0.34575 (9) | 0.2829 (3) | 0.15337 (18) | 0.0228 (5) | |
| H15 | 0.3336 | 0.1883 | 0.1697 | 0.027* | |
| O1M | 0.21855 (6) | 0.51974 (19) | 0.26524 (12) | 0.0200 (3) | |
| H1M | 0.2288 | 0.6039 | 0.2964 | 0.030* | |
| C1M | 0.21418 (10) | 0.4038 (3) | 0.33394 (17) | 0.0240 (5) | |
| H1AM | 0.2338 | 0.4359 | 0.4035 | 0.036* | |
| H1BM | 0.2263 | 0.3030 | 0.3206 | 0.036* | |
| H1CM | 0.1794 | 0.3935 | 0.3244 | 0.036* |