| x | y | z | Uiso*/Ueq | ||
| C1 | 0.2652 (2) | 0.06505 (18) | 0.27600 (9) | 0.0556 (5) | |
| C2 | 0.1266 (2) | 0.1058 (2) | 0.28782 (11) | 0.0751 (6) | |
| H2 | 0.1027 | 0.1900 | 0.2854 | 0.090* | |
| C3 | 0.0258 (3) | 0.0206 (4) | 0.30312 (14) | 0.1056 (10) | |
| H3 | −0.0677 | 0.0471 | 0.3109 | 0.127* | |
| C4 | 0.0599 (4) | −0.1031 (4) | 0.30715 (13) | 0.1126 (12) | |
| H4 | −0.0105 | −0.1603 | 0.3173 | 0.135* | |
| C5 | 0.1988 (4) | −0.1433 (3) | 0.29616 (13) | 0.0992 (9) | |
| H5 | 0.2224 | −0.2276 | 0.2994 | 0.119* | |
| C6 | 0.3021 (3) | −0.0594 (2) | 0.28043 (11) | 0.0713 (6) | |
| H6 | 0.3958 | −0.0861 | 0.2729 | 0.086* | |
| C7 | 0.56766 (19) | 0.14212 (16) | 0.38858 (10) | 0.0522 (5) | |
| C8 | 0.6548 (2) | 0.04173 (18) | 0.37621 (13) | 0.0661 (6) | |
| H8 | 0.6619 | 0.0176 | 0.3305 | 0.079* | |
| C9 | 0.7310 (2) | −0.0212 (2) | 0.43485 (15) | 0.0789 (7) | |
| H9 | 0.7893 | −0.0900 | 0.4283 | 0.095* | |
| C10 | 0.7227 (2) | 0.0153 (2) | 0.50279 (14) | 0.0761 (6) | |
| H10 | 0.7770 | −0.0279 | 0.5412 | 0.091* | |
| C11 | 0.6352 (2) | 0.11476 (18) | 0.51438 (12) | 0.0641 (5) | |
| H11 | 0.6297 | 0.1391 | 0.5603 | 0.077* | |
| C12 | 0.55535 (19) | 0.17832 (16) | 0.45685 (10) | 0.0498 (4) | |
| C13 | 0.45251 (18) | 0.28238 (15) | 0.45167 (9) | 0.0464 (4) | |
| C14 | 0.40052 (19) | 0.35208 (15) | 0.50305 (10) | 0.0487 (4) | |
| H14 | 0.4316 | 0.3350 | 0.5510 | 0.058* | |
| C15 | 0.30071 (18) | 0.44786 (15) | 0.48026 (9) | 0.0450 (4) | |
| C16 | 0.2592 (2) | 0.47184 (15) | 0.40826 (9) | 0.0489 (4) | |
| C17 | 0.3092 (2) | 0.40679 (16) | 0.35562 (10) | 0.0534 (5) | |
| H17 | 0.2806 | 0.4264 | 0.3079 | 0.064* | |
| C18 | 0.40576 (19) | 0.30960 (15) | 0.37963 (9) | 0.0473 (4) | |
| C19 | 0.21968 (19) | 0.53778 (15) | 0.51514 (10) | 0.0485 (4) | |
| C20 | 0.2091 (2) | 0.56435 (19) | 0.58450 (10) | 0.0620 (5) | |
| H20 | 0.2654 | 0.5200 | 0.6218 | 0.074* | |
| C21 | 0.1136 (2) | 0.6577 (2) | 0.59692 (12) | 0.0690 (6) | |
| H21 | 0.1056 | 0.6764 | 0.6433 | 0.083* | |
| C22 | 0.0298 (2) | 0.7241 (2) | 0.54246 (12) | 0.0693 (6) | |
| H22 | −0.0343 | 0.7864 | 0.5527 | 0.083* | |
| C23 | 0.0385 (2) | 0.70030 (18) | 0.47297 (12) | 0.0656 (5) | |
| H23 | −0.0179 | 0.7450 | 0.4358 | 0.079* | |
| C24 | 0.1350 (2) | 0.60726 (16) | 0.46146 (10) | 0.0530 (4) | |
| N1 | 0.47915 (16) | 0.22546 (13) | 0.33891 (8) | 0.0525 (4) | |
| O1 | 0.50962 (17) | 0.11440 (14) | 0.22963 (8) | 0.0782 (4) | |
| O2 | 0.31857 (18) | 0.27874 (12) | 0.22364 (7) | 0.0715 (4) | |
| O3 | 0.15849 (15) | 0.57003 (11) | 0.39524 (7) | 0.0602 (4) | |
| S1 | 0.39665 (6) | 0.17516 (5) | 0.25941 (2) | 0.05766 (16) |