| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| C1 | 0.2882 (4) | 0.4278 (4) | 0.6429 (3) | 0.0615 (13) | |
| H1 | 0.237967 | 0.400278 | 0.666771 | 0.074* | |
| C2 | 0.3215 (4) | 0.5005 (4) | 0.6832 (4) | 0.0760 (18) | |
| H2 | 0.294934 | 0.521584 | 0.735125 | 0.091* | |
| C3 | 0.3917 (5) | 0.5426 (4) | 0.6499 (4) | 0.0828 (19) | |
| H3 | 0.412522 | 0.594417 | 0.676826 | 0.099* | |
| C4 | 0.4345 (4) | 0.5090 (4) | 0.5742 (4) | 0.0615 (13) | |
| C5 | 0.3979 (3) | 0.4353 (3) | 0.5381 (3) | 0.0463 (10) | |
| C6 | 0.5100 (4) | 0.5455 (4) | 0.5356 (4) | 0.0723 (16) | |
| H6 | 0.535851 | 0.595990 | 0.560765 | 0.087* | |
| C7 | 0.3015 (3) | 0.1129 (3) | 0.4108 (3) | 0.0539 (12) | |
| C8 | 0.2786 (4) | 0.0607 (4) | 0.3381 (3) | 0.0678 (14) | |
| H8 | 0.238849 | 0.082913 | 0.295931 | 0.081* | |
| C9 | 0.3130 (5) | −0.0217 (4) | 0.3273 (4) | 0.0815 (19) | |
| H9 | 0.295857 | −0.055716 | 0.278301 | 0.098* | |
| C10 | 0.3710 (5) | −0.0552 (4) | 0.3853 (5) | 0.0852 (19) | |
| H10 | 0.393287 | −0.112595 | 0.377536 | 0.102* | |
| C11 | 0.3975 (4) | −0.0054 (4) | 0.4556 (5) | 0.0759 (17) | |
| H11 | 0.439237 | −0.028411 | 0.495301 | 0.091* | |
| C12 | 0.3633 (4) | 0.0795 (3) | 0.4695 (3) | 0.0592 (12) | |
| C13 | 0.3904 (3) | 0.1261 (4) | 0.5476 (3) | 0.0553 (12) | |
| C14 | 0.4704 (4) | 0.1478 (5) | 0.6678 (4) | 0.0838 (19) | |
| H14A | 0.529714 | 0.171713 | 0.658200 | 0.101* | |
| H14B | 0.468526 | 0.119533 | 0.725909 | 0.101* | |
| C15 | 0.4011 (3) | 0.2208 (4) | 0.6615 (3) | 0.0618 (13) | |
| H15 | 0.430056 | 0.279348 | 0.662139 | 0.074* | |
| C16 | 0.3308 (4) | 0.2163 (4) | 0.7321 (3) | 0.0730 (15) | |
| H16 | 0.285475 | 0.260943 | 0.717068 | 0.088* | |
| C17 | 0.2847 (5) | 0.1280 (5) | 0.7371 (4) | 0.102 (2) | |
| H17A | 0.240548 | 0.129560 | 0.783417 | 0.152* | |
| H17B | 0.256291 | 0.115575 | 0.681064 | 0.152* | |
| H17C | 0.327529 | 0.082258 | 0.749904 | 0.152* | |
| C18 | 0.3698 (6) | 0.2424 (7) | 0.8209 (4) | 0.122 (3) | |
| H18A | 0.398851 | 0.299210 | 0.815570 | 0.183* | |
| H18B | 0.323026 | 0.246367 | 0.864392 | 0.183* | |
| H18C | 0.412379 | 0.198299 | 0.839249 | 0.183* | |
| N1 | 0.3248 (2) | 0.3946 (3) | 0.5709 (2) | 0.0483 (9) | |
| N2 | 0.3638 (3) | 0.2026 (3) | 0.5728 (2) | 0.0523 (9) | |
| O1 | 0.2614 (2) | 0.1896 (2) | 0.4175 (2) | 0.0570 (9) | |
| O2 | 0.4479 (3) | 0.0854 (3) | 0.5994 (3) | 0.0767 (11) | |
| F1A | 0.6349 (16) | 0.2780 (8) | 0.7374 (14) | 0.203 (8) | 0.5 |
| F1B | 0.6026 (17) | 0.3041 (13) | 0.8114 (17) | 0.250 (11) | 0.5 |
| F2 | 0.5257 (5) | 0.3866 (6) | 0.7660 (8) | 0.247 (5) | |
| F3 | 0.6459 (7) | 0.4151 (7) | 0.8395 (6) | 0.241 (4) | |
| P1 | 0.6246 (2) | 0.3754 (2) | 0.750000 | 0.1405 (16) | |
| Ru1 | 0.28566 (2) | 0.28566 (2) | 0.500000 | 0.04461 (15) |