| x | y | z | Uiso*/Ueq | ||
| O1 | 0.03774 (6) | 0.05679 (9) | 0.39451 (5) | 0.0342 (3) | |
| O2 | 0.22937 (8) | −0.44370 (11) | 0.33811 (7) | 0.0532 (4) | |
| N1 | 0.04301 (7) | 0.34722 (11) | 0.44256 (6) | 0.0315 (3) | |
| N2 | 0.02452 (7) | 0.25809 (10) | 0.39929 (6) | 0.0290 (3) | |
| N3 | 0.11039 (8) | −0.01861 (11) | 0.50035 (6) | 0.0336 (3) | |
| C1 | −0.01072 (8) | 0.28454 (13) | 0.33938 (7) | 0.0295 (3) | |
| C2 | −0.04472 (9) | 0.19813 (14) | 0.30272 (7) | 0.0355 (4) | |
| H2 | −0.0454 | 0.1211 | 0.3182 | 0.043* | |
| C3 | −0.07760 (10) | 0.22525 (16) | 0.24341 (8) | 0.0411 (4) | |
| H3 | −0.1002 | 0.1662 | 0.2181 | 0.049* | |
| C4 | −0.07778 (9) | 0.33747 (17) | 0.22084 (8) | 0.0429 (4) | |
| H4 | −0.0998 | 0.3554 | 0.1799 | 0.051* | |
| C5 | −0.04572 (9) | 0.42288 (16) | 0.25824 (9) | 0.0438 (4) | |
| H5 | −0.0468 | 0.5002 | 0.2432 | 0.053* | |
| C6 | −0.01187 (9) | 0.39786 (14) | 0.31747 (8) | 0.0370 (4) | |
| H6 | 0.0103 | 0.4574 | 0.3428 | 0.044* | |
| C7 | 0.04567 (8) | 0.15137 (13) | 0.42300 (7) | 0.0283 (3) | |
| C8 | 0.07883 (8) | 0.17516 (12) | 0.48542 (7) | 0.0277 (3) | |
| C9 | 0.07448 (8) | 0.29768 (13) | 0.49309 (7) | 0.0299 (3) | |
| C10 | 0.09843 (10) | 0.37075 (15) | 0.54929 (8) | 0.0404 (4) | |
| H10A | 0.0878 | 0.4518 | 0.5396 | 0.061* | |
| H10B | 0.1528 | 0.3608 | 0.5568 | 0.061* | |
| H10C | 0.0704 | 0.3475 | 0.5883 | 0.061* | |
| C11 | 0.11209 (8) | 0.08831 (13) | 0.52273 (7) | 0.0282 (3) | |
| C12 | 0.15154 (8) | 0.11208 (13) | 0.58498 (7) | 0.0294 (3) | |
| C13 | 0.11171 (9) | 0.12018 (16) | 0.64250 (8) | 0.0404 (4) | |
| H13 | 0.0585 | 0.1095 | 0.6428 | 0.048* | |
| C14 | 0.14969 (11) | 0.1440 (2) | 0.69986 (9) | 0.0541 (5) | |
| H14 | 0.1223 | 0.1496 | 0.7395 | 0.065* | |
| C15 | 0.22707 (11) | 0.15964 (19) | 0.69975 (9) | 0.0521 (5) | |
| H15 | 0.2527 | 0.1767 | 0.7392 | 0.063* | |
| C16 | 0.26706 (10) | 0.15051 (18) | 0.64253 (9) | 0.0482 (5) | |
| H16 | 0.3203 | 0.1609 | 0.6425 | 0.058* | |
| C17 | 0.22957 (9) | 0.12621 (15) | 0.58515 (8) | 0.0391 (4) | |
| H17 | 0.2572 | 0.1192 | 0.5458 | 0.047* | |
| C18 | 0.14345 (10) | −0.12099 (14) | 0.53081 (8) | 0.0359 (4) | |
| H18A | 0.1058 | −0.1578 | 0.5597 | 0.043* | |
| H18B | 0.1877 | −0.0986 | 0.5574 | 0.043* | |
| C19 | 0.16749 (8) | −0.20464 (13) | 0.47878 (7) | 0.0306 (3) | |
| C20 | 0.22998 (9) | −0.18247 (13) | 0.44036 (8) | 0.0339 (3) | |
| H20 | 0.2575 | −0.1130 | 0.4464 | 0.041* | |
| C21 | 0.25327 (9) | −0.26025 (15) | 0.39292 (8) | 0.0372 (4) | |
| H21 | 0.2965 | −0.2448 | 0.3670 | 0.045* | |
| C22 | 0.21200 (10) | −0.36117 (14) | 0.38418 (8) | 0.0385 (4) | |
| C23 | 0.14925 (10) | −0.38372 (14) | 0.42166 (9) | 0.0407 (4) | |
| H23 | 0.1213 | −0.4527 | 0.4152 | 0.049* | |
| C24 | 0.12701 (9) | −0.30591 (14) | 0.46861 (8) | 0.0368 (4) | |
| H24 | 0.0836 | −0.3216 | 0.4943 | 0.044* | |
| C25 | 0.29322 (13) | −0.42679 (19) | 0.30302 (11) | 0.0608 (6) | |
| H25A | 0.2890 | −0.3545 | 0.2787 | 0.091* | |
| H25B | 0.3000 | −0.4908 | 0.2726 | 0.091* | |
| H25C | 0.3368 | −0.4228 | 0.3324 | 0.091* | |
| H3A | 0.0837 (12) | −0.0281 (18) | 0.4599 (11) | 0.057 (6)* |