| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| F1 | 0.08689 (6) | 0.58977 (17) | 0.93658 (13) | 0.0775 (5) | |
| F2 | 0.15032 (7) | 0.70065 (15) | 0.97856 (12) | 0.0800 (6) | |
| F3 | 0.12464 (6) | 0.68534 (15) | 0.83137 (11) | 0.0725 (5) | |
| O1 | 0.0452 (7) | −0.100 (2) | 0.5112 (8) | 0.086 (6) | 0.220 (15) |
| O1' | 0.06713 (19) | −0.1837 (7) | 0.5322 (3) | 0.090 (2) | 0.780 (15) |
| O2 | 0.01478 (8) | −0.1793 (3) | 0.63009 (19) | 0.0972 (9) | |
| O3 | 0.13847 (6) | 0.44788 (18) | 0.67834 (12) | 0.0545 (5) | |
| O4 | 0.06795 (6) | 0.44145 (19) | 0.73469 (12) | 0.0594 (5) | |
| O5 | 0.21673 (6) | 0.00503 (18) | 1.01751 (13) | 0.0546 (5) | |
| O6 | 0.21490 (6) | 0.01870 (17) | 0.85947 (12) | 0.0512 (5) | |
| O7 | 0.19972 (6) | 0.52220 (18) | 0.86560 (12) | 0.0512 (5) | |
| H7 | 0.2218 | 0.5189 | 0.9071 | 0.077* | |
| N1 | 0.05038 (9) | −0.1349 (3) | 0.6024 (2) | 0.0738 (8) | |
| N2 | 0.16656 (7) | 0.42268 (18) | 0.99703 (13) | 0.0432 (5) | |
| H2 | 0.1630 | 0.4725 | 1.0463 | 0.052* | |
| C1 | 0.13495 (7) | 0.1409 (2) | 0.77500 (16) | 0.0353 (5) | |
| C2 | 0.14347 (8) | 0.1173 (2) | 0.68116 (16) | 0.0424 (6) | |
| H2A | 0.1683 | 0.1621 | 0.6565 | 0.051* | |
| C3 | 0.11549 (9) | 0.0281 (2) | 0.62409 (18) | 0.0485 (6) | |
| H3 | 0.1210 | 0.0132 | 0.5611 | 0.058* | |
| C4 | 0.07957 (8) | −0.0378 (2) | 0.66212 (18) | 0.0469 (6) | |
| C5 | 0.07026 (9) | −0.0190 (3) | 0.75489 (19) | 0.0502 (6) | |
| H5 | 0.0458 | −0.0659 | 0.7793 | 0.060* | |
| C6 | 0.09829 (8) | 0.0715 (2) | 0.81067 (17) | 0.0446 (6) | |
| H6 | 0.0924 | 0.0860 | 0.8735 | 0.053* | |
| C7 | 0.16340 (7) | 0.2485 (2) | 0.83367 (15) | 0.0365 (5) | |
| H7A | 0.1902 | 0.2747 | 0.7996 | 0.044* | |
| C8 | 0.18168 (7) | 0.2018 (2) | 0.93315 (15) | 0.0354 (5) | |
| C9 | 0.18004 (7) | 0.2873 (2) | 1.00940 (15) | 0.0368 (5) | |
| C10 | 0.15830 (8) | 0.4834 (2) | 0.90448 (17) | 0.0427 (6) | |
| C11 | 0.13175 (8) | 0.3763 (2) | 0.83985 (16) | 0.0373 (5) | |
| H11 | 0.1044 | 0.3473 | 0.8711 | 0.045* | |
| C12 | 0.11414 (9) | 0.4275 (2) | 0.74130 (17) | 0.0418 (6) | |
| C13 | 0.04231 (12) | 0.4735 (4) | 0.6429 (2) | 0.0755 (9) | |
| H13A | 0.0637 | 0.5090 | 0.5997 | 0.091* | |
| H13B | 0.0189 | 0.5439 | 0.6509 | 0.091* | |
| C14 | 0.01957 (13) | 0.3484 (4) | 0.6032 (2) | 0.0918 (11) | |
| H14A | 0.0430 | 0.2830 | 0.5884 | 0.138* | |
| H14B | −0.0001 | 0.3712 | 0.5462 | 0.138* | |
| H14C | 0.0008 | 0.3086 | 0.6488 | 0.138* | |
| C15 | 0.20522 (8) | 0.0677 (2) | 0.94376 (17) | 0.0396 (5) | |
| C16 | 0.23732 (10) | −0.1148 (3) | 0.8569 (2) | 0.0651 (8) | |
| H16A | 0.2607 | −0.1231 | 0.9101 | 0.098* | |
| H16B | 0.2518 | −0.1237 | 0.7987 | 0.098* | |
| H16C | 0.2143 | −0.1864 | 0.8601 | 0.098* | |
| C17 | 0.19319 (8) | 0.2520 (2) | 1.11186 (15) | 0.0460 (6) | |
| H17A | 0.1907 | 0.3331 | 1.1502 | 0.069* | |
| H17B | 0.2249 | 0.2184 | 1.1198 | 0.069* | |
| H17C | 0.1725 | 0.1818 | 1.1313 | 0.069* | |
| C18 | 0.12955 (10) | 0.6156 (2) | 0.91287 (19) | 0.0543 (7) |