| x | y | z | Uiso*/Ueq | ||
| F1 | 0.6641 (4) | 0.7921 (4) | 0.35902 (18) | 0.1420 (13) | |
| F2 | −0.0352 (4) | 0.0629 (4) | 0.3531 (2) | 0.1733 (18) | |
| F3 | −0.0010 (4) | 0.2786 (4) | 0.35550 (19) | 0.1465 (15) | |
| F4 | −0.0132 (4) | 0.1720 (4) | 0.27235 (19) | 0.1558 (16) | |
| N1 | 0.9794 (3) | 0.7317 (3) | 0.17362 (14) | 0.0623 (9) | |
| H1N | 1.0634 | 0.7032 | 0.1657 | 0.081* | |
| N2 | 0.9521 (4) | 0.6187 (4) | 0.29247 (17) | 0.0772 (10) | |
| O1 | 0.7573 (3) | 0.9834 (3) | −0.15804 (14) | 0.0945 (11) | |
| H1 | 0.7304 | 1.0632 | −0.1533 | 0.123* | |
| O2 | 1.0042 (3) | 0.6279 (3) | 0.05966 (14) | 0.0850 (9) | |
| O3 | 0.7802 (4) | 0.5059 (4) | 0.33367 (18) | 0.1197 (13) | |
| O4 | 0.2142 (4) | 0.0147 (4) | 0.3220 (2) | 0.1226 (14) | |
| O5 | 0.2540 (3) | 0.2358 (4) | 0.34091 (16) | 0.0951 (11) | |
| C1 | 0.7985 (4) | 0.9296 (5) | −0.1033 (2) | 0.0742 (12) | |
| C2 | 0.8442 (5) | 0.7938 (5) | −0.1037 (2) | 0.0813 (13) | |
| H2 | 0.8444 | 0.7442 | −0.1401 | 0.106* | |
| C3 | 0.8891 (4) | 0.7321 (4) | −0.0505 (2) | 0.0753 (12) | |
| H3 | 0.9200 | 0.6409 | −0.0512 | 0.098* | |
| C4 | 0.8891 (4) | 0.8047 (4) | 0.00491 (19) | 0.0642 (11) | |
| C5 | 0.8382 (4) | 0.9385 (4) | 0.0040 (2) | 0.0720 (12) | |
| H5 | 0.8336 | 0.9874 | 0.0405 | 0.094* | |
| C6 | 0.7943 (4) | 1.0014 (5) | −0.0493 (2) | 0.0766 (12) | |
| H6 | 0.7618 | 1.0921 | −0.0488 | 0.100* | |
| C7 | 0.9441 (4) | 0.7384 (4) | 0.06037 (19) | 0.0653 (11) | |
| C8 | 0.9287 (5) | 0.8139 (4) | 0.12025 (18) | 0.0711 (12) | |
| H8A | 0.9763 | 0.9016 | 0.1190 | 0.092* | |
| H8B | 0.8353 | 0.8346 | 0.1253 | 0.092* | |
| C9 | 0.8978 (5) | 0.6055 (4) | 0.1846 (2) | 0.0846 (14) | |
| H9A | 0.8992 | 0.5449 | 0.1493 | 0.110* | |
| H9B | 0.8063 | 0.6325 | 0.1908 | 0.110* | |
| C10 | 0.9516 (5) | 0.5284 (4) | 0.2399 (2) | 0.0872 (14) | |
| H10A | 0.8969 | 0.4473 | 0.2472 | 0.113* | |
| H10B | 1.0415 | 0.4968 | 0.2329 | 0.113* | |
| C11 | 1.0351 (5) | 0.7411 (4) | 0.28498 (18) | 0.0728 (12) | |
| H11A | 1.1268 | 0.7127 | 0.2803 | 0.095* | |
| H11B | 1.0314 | 0.7994 | 0.3210 | 0.095* | |
| C12 | 0.9874 (4) | 0.8226 (4) | 0.22957 (18) | 0.0684 (11) | |
| H12A | 0.9003 | 0.8614 | 0.2368 | 0.089* | |
| H12B | 1.0480 | 0.8993 | 0.2228 | 0.089* | |
| C13 | 0.8623 (5) | 0.6010 (6) | 0.3364 (2) | 0.0864 (14) | |
| C14 | 0.8670 (5) | 0.6952 (5) | 0.3901 (2) | 0.0782 (13) | |
| C15 | 0.7657 (6) | 0.7849 (6) | 0.4023 (3) | 0.0935 (15) | |
| C16 | 0.7596 (7) | 0.8661 (6) | 0.4533 (3) | 0.1098 (19) | |
| H16 | 0.6881 | 0.9251 | 0.4598 | 0.143* | |
| C17 | 0.8654 (8) | 0.8552 (7) | 0.4944 (3) | 0.117 (2) | |
| H17 | 0.8663 | 0.9095 | 0.5295 | 0.152* | |
| C18 | 0.9690 (7) | 0.7671 (8) | 0.4851 (3) | 0.133 (2) | |
| H18 | 1.0400 | 0.7609 | 0.5133 | 0.173* | |
| C19 | 0.9659 (6) | 0.6875 (7) | 0.4329 (3) | 0.124 (2) | |
| H19 | 1.0354 | 0.6255 | 0.4269 | 0.161* | |
| C20 | 0.1836 (5) | 0.1356 (6) | 0.3310 (2) | 0.0810 (14) | |
| C21 | 0.0321 (5) | 0.1635 (6) | 0.3290 (3) | 0.0932 (15) |