| x | y | z | Uiso*/Ueq | ||
| F1A | 0.76297 (13) | 1.01889 (5) | 0.89337 (9) | 0.0404 (4) | |
| F2A | 0.55907 (13) | 1.00949 (5) | 0.79924 (8) | 0.0359 (3) | |
| F3A | 0.57601 (14) | 1.01271 (5) | 0.93564 (9) | 0.0386 (3) | |
| O1A | 1.05923 (15) | 0.55832 (5) | 0.88980 (10) | 0.0290 (4) | |
| O2A | 0.89188 (16) | 0.50085 (6) | 0.90308 (10) | 0.0341 (4) | |
| N1A | 0.82356 (17) | 0.74226 (6) | 0.88432 (11) | 0.0218 (4) | |
| N2A | 0.59828 (16) | 0.72851 (6) | 0.88711 (11) | 0.0206 (4) | |
| C1A | 0.6608 (2) | 0.67850 (8) | 0.89085 (13) | 0.0212 (4) | |
| C2A | 0.6093 (2) | 0.62721 (8) | 0.89629 (13) | 0.0238 (5) | |
| H2AA | 0.5148 | 0.6212 | 0.8976 | 0.029* | |
| C3A | 0.7023 (2) | 0.58550 (8) | 0.89961 (13) | 0.0250 (5) | |
| H3AA | 0.6711 | 0.5500 | 0.9041 | 0.030* | |
| C4A | 0.8416 (2) | 0.59399 (8) | 0.89653 (14) | 0.0242 (5) | |
| C5A | 0.8915 (2) | 0.64522 (8) | 0.89047 (13) | 0.0227 (5) | |
| H5AA | 0.9856 | 0.6510 | 0.8882 | 0.027* | |
| C6A | 0.7995 (2) | 0.68802 (8) | 0.88787 (13) | 0.0212 (4) | |
| C7A | 0.7031 (2) | 0.76499 (8) | 0.88416 (13) | 0.0211 (4) | |
| C8A | 0.6837 (2) | 0.82335 (8) | 0.88447 (13) | 0.0195 (4) | |
| C9A | 0.7566 (2) | 0.85508 (8) | 0.84015 (14) | 0.0229 (5) | |
| H9AA | 0.8167 | 0.8389 | 0.8107 | 0.028* | |
| C10A | 0.7417 (2) | 0.91004 (8) | 0.83904 (14) | 0.0239 (5) | |
| H10A | 0.7900 | 0.9314 | 0.8079 | 0.029* | |
| C11A | 0.6559 (2) | 0.93399 (8) | 0.88337 (14) | 0.0218 (4) | |
| C12A | 0.5862 (2) | 0.90302 (8) | 0.92964 (13) | 0.0240 (5) | |
| H12A | 0.5296 | 0.9195 | 0.9612 | 0.029* | |
| C13A | 0.5996 (2) | 0.84796 (8) | 0.92967 (13) | 0.0220 (5) | |
| H13A | 0.5509 | 0.8268 | 0.9608 | 0.026* | |
| C14A | 0.4494 (2) | 0.73733 (8) | 0.87188 (13) | 0.0198 (4) | |
| C15A | 0.3736 (2) | 0.76759 (8) | 0.80114 (13) | 0.0226 (5) | |
| H15A | 0.4203 | 0.7830 | 0.7630 | 0.027* | |
| C16A | 0.2291 (2) | 0.77507 (8) | 0.78670 (14) | 0.0250 (5) | |
| H16A | 0.1770 | 0.7961 | 0.7387 | 0.030* | |
| C17A | 0.1603 (2) | 0.75224 (8) | 0.84142 (15) | 0.0265 (5) | |
| H17A | 0.0613 | 0.7575 | 0.8312 | 0.032* | |
| C18A | 0.2361 (2) | 0.72168 (8) | 0.91109 (14) | 0.0256 (5) | |
| H18A | 0.1886 | 0.7055 | 0.9482 | 0.031* | |
| C19A | 0.3810 (2) | 0.71448 (8) | 0.92729 (14) | 0.0234 (5) | |
| H19A | 0.4330 | 0.6940 | 0.9760 | 0.028* | |
| C20A | 0.9312 (2) | 0.54611 (8) | 0.89753 (14) | 0.0260 (5) | |
| C21A | 1.1536 (2) | 0.51374 (8) | 0.89029 (16) | 0.0330 (6) | |
| H21A | 1.1126 | 0.4903 | 0.8396 | 0.040* | |
| H21B | 1.1679 | 0.4925 | 0.9441 | 0.040* | |
| C22A | 1.2901 (3) | 0.53614 (10) | 0.8861 (2) | 0.0666 (10) | |
| H22A | 1.3572 | 0.5071 | 0.8875 | 0.100* | |
| H22B | 1.3287 | 0.5598 | 0.9360 | 0.100* | |
| H22C | 1.2749 | 0.5564 | 0.8319 | 0.100* | |
| C23A | 0.6388 (2) | 0.99321 (8) | 0.87871 (15) | 0.0263 (5) | |
| F1B | 0.26113 (14) | −0.10576 (5) | 0.84724 (12) | 0.0597 (5) | |
| F2B | 0.09026 (16) | −0.10489 (5) | 0.90442 (10) | 0.0471 (4) | |
| F3B | 0.04605 (15) | −0.09778 (5) | 0.76703 (9) | 0.0454 (4) | |
| O1B | 0.53146 (16) | 0.35301 (6) | 0.86297 (12) | 0.0435 (5) | |
| O2B | 0.36752 (18) | 0.41052 (6) | 0.87921 (12) | 0.0436 (4) | |
| N1B | 0.29935 (17) | 0.16935 (6) | 0.85506 (11) | 0.0221 (4) | |
| N2B | 0.08626 (16) | 0.18163 (6) | 0.87819 (11) | 0.0199 (4) | |
| C1B | 0.1461 (2) | 0.23184 (8) | 0.88029 (13) | 0.0200 (4) | |
| C2B | 0.0975 (2) | 0.28262 (8) | 0.89265 (13) | 0.0232 (5) | |
| H2BA | 0.0080 | 0.2878 | 0.9026 | 0.028* | |
| C3B | 0.1855 (2) | 0.32487 (8) | 0.88979 (13) | 0.0248 (5) | |
| H3BA | 0.1562 | 0.3600 | 0.8982 | 0.030* | |
| C4B | 0.3183 (2) | 0.31702 (8) | 0.87455 (13) | 0.0233 (5) | |
| C5B | 0.3658 (2) | 0.26639 (8) | 0.86268 (13) | 0.0228 (5) | |
| H5BA | 0.4556 | 0.2612 | 0.8532 | 0.027* | |
| C6B | 0.2778 (2) | 0.22339 (8) | 0.86507 (13) | 0.0213 (4) | |
| C7B | 0.1845 (2) | 0.14569 (8) | 0.86316 (13) | 0.0200 (4) | |
| C8B | 0.1679 (2) | 0.08739 (8) | 0.86005 (13) | 0.0200 (4) | |
| C9B | 0.2440 (2) | 0.05866 (8) | 0.81417 (14) | 0.0239 (5) | |
| H9BA | 0.3029 | 0.0771 | 0.7862 | 0.029* | |
| C10B | 0.2346 (2) | 0.00394 (8) | 0.80904 (14) | 0.0265 (5) | |
| H10B | 0.2856 | −0.0152 | 0.7768 | 0.032* | |
| C11B | 0.1506 (2) | −0.02321 (8) | 0.85099 (14) | 0.0245 (5) | |
| C12B | 0.0767 (2) | 0.00470 (8) | 0.89859 (14) | 0.0242 (5) | |
| H12B | 0.0205 | −0.0139 | 0.9281 | 0.029* | |
| C13B | 0.0855 (2) | 0.05993 (8) | 0.90287 (14) | 0.0228 (5) | |
| H13B | 0.0348 | 0.0791 | 0.9353 | 0.027* | |
| C14B | −0.0593 (2) | 0.17171 (7) | 0.87440 (13) | 0.0199 (4) | |
| C15B | −0.1489 (2) | 0.14730 (8) | 0.80140 (14) | 0.0226 (5) | |
| H15B | −0.1146 | 0.1368 | 0.7544 | 0.027* | |
| C16B | −0.2889 (2) | 0.13850 (8) | 0.79805 (15) | 0.0257 (5) | |
| H16B | −0.3506 | 0.1213 | 0.7487 | 0.031* | |
| C17B | −0.3405 (2) | 0.15442 (8) | 0.86555 (15) | 0.0281 (5) | |
| H17B | −0.4370 | 0.1484 | 0.8626 | 0.034* | |
| C18B | −0.2501 (2) | 0.17911 (8) | 0.93713 (16) | 0.0303 (5) | |
| H18B | −0.2852 | 0.1904 | 0.9834 | 0.036* | |
| C19B | −0.1085 (2) | 0.18781 (8) | 0.94274 (14) | 0.0258 (5) | |
| H19B | −0.0466 | 0.2045 | 0.9926 | 0.031* | |
| C20B | 0.4053 (2) | 0.36554 (9) | 0.87282 (14) | 0.0284 (5) | |
| C21B | 0.6254 (3) | 0.39661 (10) | 0.8563 (2) | 0.0538 (8) | |
| H21C | 0.6017 | 0.4291 | 0.8842 | 0.065* | |
| H21D | 0.6146 | 0.4047 | 0.7943 | 0.065* | |
| C22B | 0.7715 (3) | 0.37996 (10) | 0.90028 (18) | 0.0447 (7) | |
| H22D | 0.8378 | 0.4062 | 0.8891 | 0.067* | |
| H22E | 0.7892 | 0.3451 | 0.8781 | 0.067* | |
| H22F | 0.7851 | 0.3775 | 0.9631 | 0.067* | |
| C23B | 0.1376 (2) | −0.08240 (9) | 0.84303 (16) | 0.0308 (5) |