| x | y | z | Uiso*/Ueq | ||
| C1 | 0.3124 (3) | 0.2503 (2) | 0.05561 (14) | 0.0534 (5) | |
| C2 | 0.2079 (3) | 0.2607 (3) | 0.12012 (15) | 0.0601 (6) | |
| H2 | 0.1629 | 0.3523 | 0.1317 | 0.072* | |
| C3 | 0.1696 (3) | 0.1353 (3) | 0.16775 (15) | 0.0681 (7) | |
| C4 | 0.2385 (4) | 0.0013 (3) | 0.1499 (2) | 0.0827 (9) | |
| H4 | 0.2142 | −0.0833 | 0.1813 | 0.099* | |
| C5 | 0.3424 (4) | −0.0095 (3) | 0.0865 (2) | 0.0874 (9) | |
| H5 | 0.3877 | −0.1011 | 0.0752 | 0.105* | |
| C6 | 0.3802 (3) | 0.1149 (3) | 0.03921 (17) | 0.0718 (7) | |
| H6 | 0.4512 | 0.1072 | −0.0036 | 0.086* | |
| C7 | 0.3347 (2) | 0.5195 (2) | 0.01949 (14) | 0.0521 (5) | |
| C8 | 0.3969 (3) | 0.6215 (3) | −0.04697 (15) | 0.0576 (6) | |
| C9 | 0.3085 (4) | 0.7335 (3) | −0.08194 (17) | 0.0729 (7) | |
| C10 | 0.3766 (6) | 0.8318 (4) | −0.1386 (2) | 0.1034 (12) | |
| H10 | 0.3200 | 0.9078 | −0.1630 | 0.124* | |
| C11 | 0.5257 (7) | 0.8189 (4) | −0.1590 (3) | 0.1172 (16) | |
| H11A | 0.5692 | 0.8874 | −0.1958 | 0.141* | |
| C12 | 0.6101 (5) | 0.7064 (5) | −0.1257 (3) | 0.1091 (13) | |
| H12A | 0.7102 | 0.6964 | −0.1408 | 0.131* | |
| C13 | 0.5459 (4) | 0.6074 (3) | −0.0694 (2) | 0.0774 (8) | |
| H13 | 0.6033 | 0.5307 | −0.0463 | 0.093* | |
| C14 | 0.0560 (4) | 0.1486 (5) | 0.2363 (2) | 0.0956 (10) | |
| H14A | −0.0376 | 0.1807 | 0.2127 | 0.115* | |
| H14B | 0.0894 | 0.2206 | 0.2773 | 0.115* | |
| H14C | 0.0431 | 0.0531 | 0.2632 | 0.115* | |
| C15 | 0.1464 (4) | 0.7517 (5) | −0.0604 (3) | 0.1053 (12) | |
| H15A | 0.1361 | 0.7678 | −0.0007 | 0.126* | |
| H15B | 0.0928 | 0.6629 | −0.0763 | 0.126* | |
| H15C | 0.1064 | 0.8361 | −0.0904 | 0.126* | |
| N1 | 0.3505 (2) | 0.3731 (2) | 0.00353 (13) | 0.0561 (5) | |
| H1N | 0.392 (3) | 0.350 (3) | −0.0422 (14) | 0.067* | |
| O1 | 0.2763 (2) | 0.56893 (19) | 0.08395 (11) | 0.0681 (5) |