| x | y | z | Uiso*/Ueq | ||
| S1 | 0.18342 (2) | 0.24406 (4) | 0.20047 (2) | 0.02336 (9) | |
| O1 | −0.09228 (8) | −0.40177 (12) | 0.13728 (8) | 0.0385 (3) | |
| N1 | −0.12541 (8) | −0.30589 (14) | 0.08755 (8) | 0.0284 (3) | |
| C1 | −0.08817 (8) | −0.15360 (15) | 0.09366 (8) | 0.0233 (3) | |
| C2 | −0.01765 (9) | −0.12471 (16) | 0.15533 (9) | 0.0281 (3) | |
| H2 | 0.0060 | −0.2015 | 0.1935 | 0.034* | |
| O2 | −0.18878 (8) | −0.32885 (13) | 0.03293 (8) | 0.0398 (3) | |
| N2 | 0.21145 (7) | 0.51326 (12) | 0.14588 (7) | 0.0197 (2) | |
| C3 | 0.01769 (9) | 0.01841 (16) | 0.16020 (9) | 0.0281 (3) | |
| H3 | 0.0656 | 0.0402 | 0.2027 | 0.034* | |
| O3 | 0.08023 (6) | 0.58248 (11) | 0.07287 (7) | 0.0285 (2) | |
| N3 | 0.33242 (7) | 0.41049 (12) | 0.22794 (7) | 0.0243 (2) | |
| C4 | −0.01599 (8) | 0.13165 (14) | 0.10343 (8) | 0.0208 (2) | |
| O4 | 0.23121 (8) | 0.72664 (12) | 0.26528 (7) | 0.0359 (3) | |
| C5 | −0.08835 (8) | 0.09794 (15) | 0.04270 (9) | 0.0240 (3) | |
| H5 | −0.1128 | 0.1742 | 0.0046 | 0.029* | |
| O5 | 0.45456 (6) | 0.24066 (12) | 0.17337 (7) | 0.0299 (2) | |
| C6 | −0.12451 (9) | −0.04434 (16) | 0.03746 (9) | 0.0263 (3) | |
| H6 | −0.1733 | −0.0666 | −0.0039 | 0.032* | |
| C7 | 0.02086 (8) | 0.28231 (14) | 0.10052 (8) | 0.0215 (2) | |
| H7 | −0.0160 | 0.3543 | 0.0692 | 0.026* | |
| C8 | 0.09867 (8) | 0.33479 (14) | 0.13522 (8) | 0.0196 (2) | |
| C10 | 0.25405 (8) | 0.39911 (13) | 0.19484 (8) | 0.0186 (2) | |
| C24 | 0.52583 (11) | 0.1648 (2) | 0.14553 (11) | 0.0417 (4) | |
| H24A | 0.5792 | 0.1890 | 0.1839 | 0.063* | |
| H24B | 0.5313 | 0.1974 | 0.0877 | 0.063* | |
| H24C | 0.5159 | 0.0559 | 0.1459 | 0.063* | |
| C22 | 0.44054 (8) | 0.21301 (15) | 0.25472 (9) | 0.0248 (3) | |
| C21 | 0.48700 (9) | 0.11030 (17) | 0.30961 (10) | 0.0320 (3) | |
| H21 | 0.5336 | 0.0556 | 0.2922 | 0.038* | |
| C20 | 0.46488 (11) | 0.0882 (2) | 0.38997 (11) | 0.0401 (4) | |
| H20 | 0.4965 | 0.0174 | 0.4272 | 0.048* | |
| C19 | 0.39771 (11) | 0.1670 (2) | 0.41689 (11) | 0.0400 (4) | |
| H19 | 0.3829 | 0.1502 | 0.4720 | 0.048* | |
| C17 | 0.37238 (8) | 0.29463 (15) | 0.28143 (9) | 0.0240 (3) | |
| C9 | 0.12547 (8) | 0.48965 (14) | 0.11388 (8) | 0.0197 (2) | |
| C16 | 0.26397 (9) | 0.76094 (15) | 0.19277 (9) | 0.0252 (3) | |
| C23 | 0.23024 (13) | 0.8433 (2) | 0.32592 (11) | 0.0458 (4) | |
| H23A | 0.2899 | 0.8730 | 0.3479 | 0.069* | |
| H23B | 0.2016 | 0.8074 | 0.3729 | 0.069* | |
| H23C | 0.1986 | 0.9302 | 0.2989 | 0.069* | |
| C15 | 0.30410 (9) | 0.89616 (16) | 0.17808 (10) | 0.0316 (3) | |
| H15 | 0.3118 | 0.9722 | 0.2206 | 0.038* | |
| C14 | 0.33285 (10) | 0.91874 (18) | 0.10035 (12) | 0.0383 (4) | |
| H14 | 0.3593 | 1.0118 | 0.0898 | 0.046* | |
| C13 | 0.32383 (10) | 0.80902 (19) | 0.03814 (11) | 0.0374 (3) | |
| H13 | 0.3438 | 0.8260 | −0.0146 | 0.045* | |
| C12 | 0.28481 (9) | 0.67286 (16) | 0.05420 (9) | 0.0278 (3) | |
| H12 | 0.2790 | 0.5954 | 0.0125 | 0.033* | |
| C11 | 0.25487 (8) | 0.65060 (14) | 0.13014 (8) | 0.0206 (2) | |
| C18 | 0.35185 (9) | 0.27144 (18) | 0.36216 (10) | 0.0324 (3) | |
| H18 | 0.3061 | 0.3272 | 0.3805 | 0.039* |