| x | y | z | Uiso*/Ueq | ||
| O1 | 0.38204 (5) | 0.42787 (12) | 0.14622 (11) | 0.0346 (3) | |
| N1 | 0.500000 | 0.50356 (17) | 0.250000 | 0.0275 (4) | |
| C1 | 0.500000 | 0.65552 (19) | 0.250000 | 0.0258 (4) | |
| C2 | 0.54585 (7) | 0.73540 (15) | 0.16825 (14) | 0.0312 (3) | |
| H2 | 0.577660 | 0.684521 | 0.112882 | 0.037* | |
| C3 | 0.54488 (9) | 0.88824 (18) | 0.16798 (17) | 0.0432 (4) | |
| H3 | 0.575533 | 0.940593 | 0.110555 | 0.052* | |
| C4 | 0.500000 | 0.9651 (2) | 0.250000 | 0.0537 (7) | |
| H4 | 0.499999 | 1.069489 | 0.250000 | 0.064* | |
| C5 | 0.45804 (6) | 0.41853 (14) | 0.34384 (14) | 0.0256 (3) | |
| H5A | 0.447899 | 0.476190 | 0.433961 | 0.031* | |
| H5B | 0.480651 | 0.328071 | 0.375413 | 0.031* | |
| C6 | 0.39556 (6) | 0.37610 (14) | 0.26663 (14) | 0.0262 (3) | |
| C7 | 0.35248 (6) | 0.26878 (14) | 0.34230 (13) | 0.0256 (3) | |
| C8 | 0.36541 (6) | 0.21454 (15) | 0.48403 (15) | 0.0304 (3) | |
| H8 | 0.402012 | 0.248116 | 0.537005 | 0.036* | |
| C9 | 0.32461 (7) | 0.11135 (17) | 0.54737 (16) | 0.0362 (4) | |
| H9 | 0.333629 | 0.073789 | 0.643461 | 0.043* | |
| C10 | 0.27080 (7) | 0.06284 (17) | 0.47116 (17) | 0.0362 (4) | |
| H10 | 0.243425 | −0.008843 | 0.514406 | 0.043* | |
| C11 | 0.25697 (7) | 0.11905 (17) | 0.33172 (16) | 0.0353 (4) | |
| H11 | 0.219476 | 0.087802 | 0.280639 | 0.042* | |
| C12 | 0.29775 (7) | 0.22064 (15) | 0.26696 (16) | 0.0316 (3) | |
| H12 | 0.288486 | 0.257788 | 0.170838 | 0.038* |