| x | y | z | Uiso*/Ueq | ||
| S1 | −0.10597 (18) | 0.04595 (17) | 0.06476 (4) | 0.0579 (4) | |
| C1 | 0.4181 (6) | 0.0552 (5) | 0.35593 (14) | 0.0427 (11) | |
| H1A | 0.3017 | 0.0423 | 0.3632 | 0.051* | |
| H1B | 0.4598 | −0.0284 | 0.3427 | 0.051* | |
| C2 | 0.5109 (7) | 0.0846 (6) | 0.40342 (16) | 0.0494 (13) | |
| H2A | 0.4642 | 0.1634 | 0.4189 | 0.059* | |
| H2B | 0.4999 | 0.0092 | 0.4253 | 0.059* | |
| C3 | 0.6921 (6) | 0.1085 (5) | 0.39178 (16) | 0.0449 (12) | |
| H3 | 0.7385 | 0.0276 | 0.3769 | 0.054* | |
| C4 | 0.7123 (7) | 0.2252 (5) | 0.35765 (16) | 0.0468 (12) | |
| H4A | 0.8288 | 0.2381 | 0.3505 | 0.056* | |
| H4B | 0.6710 | 0.3064 | 0.3728 | 0.056* | |
| C5 | 0.6179 (6) | 0.1994 (5) | 0.31113 (16) | 0.0391 (10) | |
| C6 | 0.6943 (6) | 0.2032 (5) | 0.26896 (16) | 0.0425 (11) | |
| H6 | 0.8077 | 0.2195 | 0.2694 | 0.051* | |
| C7 | 0.6156 (6) | 0.1838 (5) | 0.22092 (16) | 0.0408 (10) | |
| H7A | 0.6479 | 0.0972 | 0.2080 | 0.049* | |
| H7B | 0.6546 | 0.2526 | 0.1989 | 0.049* | |
| C8 | 0.4257 (5) | 0.1907 (5) | 0.22442 (15) | 0.0372 (10) | |
| H8 | 0.3908 | 0.2846 | 0.2276 | 0.045* | |
| C9 | 0.3643 (5) | 0.1100 (4) | 0.26848 (16) | 0.0366 (10) | |
| H9 | 0.4104 | 0.0195 | 0.2649 | 0.044* | |
| C10 | 0.4335 (6) | 0.1654 (4) | 0.31691 (16) | 0.0374 (10) | |
| C11 | 0.1732 (6) | 0.0929 (5) | 0.26877 (16) | 0.0420 (11) | |
| H11A | 0.1441 | 0.0284 | 0.2936 | 0.050* | |
| H11B | 0.1235 | 0.1781 | 0.2776 | 0.050* | |
| C12 | 0.0973 (6) | 0.0464 (5) | 0.22079 (15) | 0.0396 (10) | |
| H12A | 0.1297 | −0.0456 | 0.2143 | 0.048* | |
| H12B | −0.0226 | 0.0498 | 0.2228 | 0.048* | |
| C13 | 0.1568 (5) | 0.1370 (5) | 0.17978 (15) | 0.0366 (10) | |
| C14 | 0.3473 (5) | 0.1296 (5) | 0.17969 (16) | 0.0376 (10) | |
| H14 | 0.3725 | 0.0336 | 0.1819 | 0.045* | |
| C15 | 0.3994 (7) | 0.1698 (6) | 0.12816 (16) | 0.0500 (12) | |
| H15A | 0.4076 | 0.2665 | 0.1247 | 0.060* | |
| H15B | 0.5038 | 0.1288 | 0.1190 | 0.060* | |
| C16 | 0.2568 (7) | 0.1135 (6) | 0.09945 (17) | 0.0519 (13) | |
| H16 | 0.2587 | 0.0952 | 0.0665 | 0.062* | |
| C17 | 0.1287 (6) | 0.0943 (5) | 0.12839 (16) | 0.0413 (11) | |
| C18 | −0.1421 (9) | 0.2240 (8) | 0.0518 (3) | 0.081 (2) | |
| C19 | 0.9433 (6) | 0.1150 (6) | 0.4372 (2) | 0.0546 (13) | |
| C20 | 1.0190 (8) | 0.1479 (7) | 0.4847 (2) | 0.0683 (17) | |
| H20A | 0.9341 | 0.1767 | 0.5067 | 0.102* | |
| H20B | 1.0730 | 0.0697 | 0.4975 | 0.102* | |
| H20C | 1.0987 | 0.2185 | 0.4807 | 0.102* | |
| C21 | 0.3391 (7) | 0.2934 (5) | 0.33312 (19) | 0.0531 (13) | |
| H21A | 0.2236 | 0.2729 | 0.3368 | 0.080* | |
| H21B | 0.3830 | 0.3241 | 0.3634 | 0.080* | |
| H21C | 0.3523 | 0.3623 | 0.3092 | 0.080* | |
| C22 | 0.0868 (7) | 0.2809 (5) | 0.18514 (18) | 0.0481 (12) | |
| H22A | 0.1028 | 0.3114 | 0.2177 | 0.072* | |
| H22B | 0.1435 | 0.3400 | 0.1633 | 0.072* | |
| H22C | −0.0294 | 0.2806 | 0.1777 | 0.072* | |
| O1 | 0.0134 (6) | 0.0001 (5) | 0.03104 (14) | 0.0813 (15) | |
| O2 | −0.2654 (5) | −0.0135 (5) | 0.06899 (13) | 0.0779 (14) | |
| O3 | −0.0360 (4) | 0.0520 (4) | 0.11675 (10) | 0.0473 (8) | |
| O4 | 1.0173 (5) | 0.0759 (5) | 0.40211 (14) | 0.0753 (13) | |
| O5 | 0.7779 (4) | 0.1346 (4) | 0.43747 (11) | 0.0484 (8) | |
| F1 | −0.2250 (9) | 0.2339 (7) | 0.0126 (2) | 0.181 (3) | |
| F2 | −0.2274 (6) | 0.2797 (5) | 0.0871 (2) | 0.128 (2) | |
| F3 | −0.0052 (5) | 0.2913 (4) | 0.04760 (17) | 0.0985 (15) |