| x | y | z | Uiso*/Ueq | ||
| N1 | 0.6950 (2) | 0.2985 (3) | 0.57328 (7) | 0.0451 (5) | |
| H1A | 0.607999 | 0.280281 | 0.556562 | 0.054* | |
| H1B | 0.681809 | 0.289840 | 0.611289 | 0.054* | |
| C1 | 0.8015 (3) | 0.1790 (4) | 0.55462 (12) | 0.0603 (7) | |
| H1 | 0.897057 | 0.196363 | 0.573616 | 0.072* | |
| C2 | 0.7411 (5) | 0.0325 (4) | 0.57499 (18) | 0.0827 (10) | |
| H2A | 0.725309 | 0.036136 | 0.616035 | 0.124* | |
| H2B | 0.810811 | −0.044698 | 0.566106 | 0.124* | |
| H2C | 0.648792 | 0.012618 | 0.555832 | 0.124* | |
| C3 | 0.8245 (4) | 0.1852 (5) | 0.48930 (13) | 0.0872 (11) | |
| H3A | 0.731448 | 0.169286 | 0.470093 | 0.131* | |
| H3B | 0.893498 | 0.109574 | 0.477926 | 0.131* | |
| H3C | 0.863030 | 0.280735 | 0.478768 | 0.131* | |
| C4 | 0.7349 (4) | 0.4560 (3) | 0.56091 (11) | 0.0590 (7) | |
| H4 | 0.745520 | 0.468318 | 0.518986 | 0.071* | |
| C5 | 0.8813 (4) | 0.4960 (4) | 0.58963 (15) | 0.0750 (10) | |
| H5A | 0.876969 | 0.471035 | 0.629966 | 0.112* | |
| H5B | 0.899069 | 0.600390 | 0.585479 | 0.112* | |
| H5C | 0.960302 | 0.441624 | 0.571562 | 0.112* | |
| C6 | 0.6069 (4) | 0.5518 (4) | 0.58154 (14) | 0.0735 (10) | |
| H6A | 0.518209 | 0.524379 | 0.561190 | 0.110* | |
| H6B | 0.628992 | 0.654184 | 0.574169 | 0.110* | |
| H6C | 0.592529 | 0.537236 | 0.622295 | 0.110* | |
| Mo1 | 0.26396 (2) | 0.26396 (2) | 0.500000 | 0.03021 (9) | |
| O1 | 0.2086 (2) | 0.1625 (2) | 0.43916 (6) | 0.0510 (5) | |
| O2 | 0.4506 (2) | 0.2317 (4) | 0.51236 (10) | 0.0959 (9) |