| x | y | z | Uiso*/Ueq | ||
| O1 | 0.21741 (6) | 0.84171 (6) | −0.00993 (6) | 0.02370 (16) | |
| O2 | 0.26015 (7) | 0.62711 (6) | 0.01082 (6) | 0.02497 (16) | |
| O3 | −0.31475 (6) | 0.79522 (6) | −0.19102 (6) | 0.02084 (15) | |
| O4 | 1.32849 (7) | 0.66282 (6) | 0.36794 (6) | 0.02574 (16) | |
| O5 | 1.28863 (7) | 0.87599 (6) | 0.33722 (6) | 0.02456 (15) | |
| O6 | 1.86048 (6) | 0.70388 (6) | 0.55057 (5) | 0.01982 (14) | |
| N1 | 0.44816 (7) | 0.80971 (7) | 0.08178 (6) | 0.01957 (16) | |
| N2 | 1.08835 (7) | 0.69161 (7) | 0.29159 (6) | 0.01975 (16) | |
| C1 | 0.05619 (8) | 0.74854 (8) | −0.06643 (7) | 0.01587 (16) | |
| C2 | −0.02538 (8) | 0.86942 (8) | −0.09987 (7) | 0.01713 (16) | |
| H2 | 0.0038 | 0.9435 | −0.0934 | 0.021* | |
| C3 | −0.14819 (8) | 0.88217 (8) | −0.14234 (7) | 0.01796 (17) | |
| H3 | −0.2024 | 0.9644 | −0.1660 | 0.022* | |
| C4 | −0.19207 (8) | 0.77306 (8) | −0.15022 (7) | 0.01676 (17) | |
| C5 | −0.11202 (8) | 0.65191 (8) | −0.11692 (7) | 0.01732 (16) | |
| H5 | −0.1416 | 0.5779 | −0.1222 | 0.021* | |
| C6 | 0.01143 (8) | 0.64099 (8) | −0.07598 (7) | 0.01671 (16) | |
| H6 | 0.0665 | 0.5586 | −0.0541 | 0.020* | |
| C7 | 0.18746 (8) | 0.73163 (8) | −0.01851 (7) | 0.01780 (17) | |
| C8 | −0.36390 (8) | 0.68649 (8) | −0.20224 (7) | 0.01802 (17) | |
| H8A | −0.3609 | 0.6385 | −0.1270 | 0.022* | |
| H8B | −0.3108 | 0.6283 | −0.2576 | 0.022* | |
| C9 | −0.50170 (9) | 0.73524 (9) | −0.24460 (8) | 0.02173 (18) | |
| H9B | −0.5034 | 0.7767 | −0.3228 | 0.026* | |
| H9A | −0.5522 | 0.7999 | −0.1931 | 0.026* | |
| C10 | −0.56236 (9) | 0.62384 (9) | −0.24724 (10) | 0.0281 (2) | |
| H10A | −0.6465 | 0.6532 | −0.2862 | 0.042* | |
| H10B | −0.5742 | 0.5925 | −0.1684 | 0.042* | |
| H10C | −0.5053 | 0.5544 | −0.2889 | 0.042* | |
| C11 | 1.49360 (8) | 0.75522 (8) | 0.41394 (7) | 0.01674 (16) | |
| C12 | 1.57341 (9) | 0.63400 (8) | 0.44879 (7) | 0.01858 (17) | |
| H12 | 1.5434 | 0.5605 | 0.4418 | 0.022* | |
| C13 | 1.69517 (9) | 0.62010 (8) | 0.49316 (7) | 0.01892 (17) | |
| H13 | 1.7485 | 0.5373 | 0.5164 | 0.023* | |
| C14 | 1.74023 (8) | 0.72791 (8) | 0.50403 (7) | 0.01712 (17) | |
| C15 | 1.66235 (9) | 0.84947 (8) | 0.46796 (7) | 0.01804 (17) | |
| H15 | 1.6927 | 0.9229 | 0.4740 | 0.022* | |
| C16 | 1.54008 (8) | 0.86179 (8) | 0.42315 (7) | 0.01771 (17) | |
| H16 | 1.4873 | 0.9443 | 0.3984 | 0.021* | |
| C17 | 1.36100 (9) | 0.77237 (8) | 0.36890 (7) | 0.01841 (17) | |
| C18 | 1.91667 (8) | 0.80929 (8) | 0.55338 (7) | 0.01815 (17) | |
| H18A | 1.8635 | 0.8761 | 0.6016 | 0.022* | |
| H18B | 1.9206 | 0.8477 | 0.4747 | 0.022* | |
| C19 | 2.05137 (9) | 0.75818 (9) | 0.60313 (8) | 0.02037 (18) | |
| H19B | 2.1028 | 0.6888 | 0.5564 | 0.024* | |
| H19A | 2.0465 | 0.7220 | 0.6825 | 0.024* | |
| C20 | 2.11746 (9) | 0.86578 (9) | 0.60422 (9) | 0.0277 (2) | |
| H20A | 2.0643 | 0.9360 | 0.6475 | 0.042* | |
| H20B | 2.1277 | 0.8972 | 0.5251 | 0.042* | |
| H20C | 2.2027 | 0.8330 | 0.6408 | 0.042* | |
| C21 | 0.52853 (9) | 0.69053 (9) | 0.08870 (8) | 0.02069 (18) | |
| H21 | 0.4970 | 0.6220 | 0.0666 | 0.025* | |
| C22 | 0.65531 (8) | 0.66285 (8) | 0.12658 (8) | 0.01907 (17) | |
| H22 | 0.7088 | 0.5771 | 0.1302 | 0.023* | |
| C23 | 0.70378 (8) | 0.76194 (8) | 0.15928 (7) | 0.01608 (16) | |
| C24 | 0.61977 (8) | 0.88583 (8) | 0.15197 (7) | 0.01863 (17) | |
| H24 | 0.6488 | 0.9563 | 0.1730 | 0.022* | |
| C25 | 0.49411 (8) | 0.90534 (8) | 0.11387 (7) | 0.01989 (17) | |
| H25 | 0.4380 | 0.9900 | 0.1103 | 0.024* | |
| C26 | 1.02841 (8) | 0.80376 (8) | 0.23616 (7) | 0.02020 (18) | |
| H26 | 1.0730 | 0.8678 | 0.2273 | 0.024* | |
| C27 | 0.90438 (8) | 0.83033 (8) | 0.19124 (7) | 0.01839 (17) | |
| H27 | 0.8655 | 0.9110 | 0.1527 | 0.022* | |
| C28 | 0.83731 (8) | 0.73745 (8) | 0.20317 (7) | 0.01565 (16) | |
| C29 | 0.90043 (8) | 0.62059 (8) | 0.26043 (7) | 0.01836 (17) | |
| H29 | 0.8586 | 0.5544 | 0.2701 | 0.022* | |
| C30 | 1.02416 (9) | 0.60203 (8) | 0.30285 (7) | 0.02023 (18) | |
| H30 | 1.0656 | 0.5222 | 0.3417 | 0.024* | |
| H1 | 0.305 (2) | 0.8292 (19) | 0.0308 (18) | 0.088 (6)* | |
| H4 | 1.240 (2) | 0.6740 (19) | 0.3337 (16) | 0.082 (6)* |