| x | y | z | Uiso*/Ueq | ||
| F1 | 0.53576 (13) | 0.27010 (17) | 0.50181 (10) | 0.0538 (5) | |
| F2 | 0.62959 (14) | 0.29013 (18) | 0.63991 (10) | 0.0619 (5) | |
| F3 | 0.81470 (14) | 0.29484 (19) | 0.65863 (9) | 0.0643 (6) | |
| F4 | 0.91201 (12) | 0.28163 (17) | 0.54072 (9) | 0.0516 (5) | |
| F5 | 1.08623 (11) | 0.37830 (19) | 0.33494 (9) | 0.0536 (5) | |
| F6 | 1.17681 (11) | 0.5008 (2) | 0.23366 (10) | 0.0627 (6) | |
| F7 | 1.09226 (12) | 0.56366 (19) | 0.09845 (10) | 0.0577 (5) | |
| F8 | 0.91311 (11) | 0.50438 (15) | 0.05849 (8) | 0.0425 (4) | |
| F9 | 0.57526 (10) | 0.56024 (14) | 0.03931 (8) | 0.0364 (4) | |
| F10 | 0.40881 (11) | 0.66504 (17) | 0.05162 (9) | 0.0476 (4) | |
| F11 | 0.31482 (11) | 0.60452 (19) | 0.16583 (11) | 0.0588 (5) | |
| F12 | 0.38054 (11) | 0.43226 (18) | 0.27000 (9) | 0.0506 (5) | |
| O1 | 0.72879 (13) | 0.09082 (16) | 0.22748 (10) | 0.0338 (5) | |
| N1 | 0.72624 (15) | 0.2315 (2) | 0.33623 (12) | 0.0306 (5) | |
| N2 | 0.88549 (16) | 0.2812 (2) | 0.36128 (12) | 0.0346 (6) | |
| N3 | 0.80863 (14) | 0.2979 (2) | 0.23845 (11) | 0.0287 (5) | |
| N4 | 0.73305 (14) | 0.4059 (2) | 0.13397 (11) | 0.0297 (5) | |
| N5 | 0.64793 (14) | 0.2999 (2) | 0.22105 (11) | 0.0294 (5) | |
| N6 | 0.56821 (15) | 0.2881 (2) | 0.32889 (12) | 0.0348 (6) | |
| C1 | 0.64781 (19) | 0.2520 (2) | 0.36801 (15) | 0.0319 (6) | |
| C2 | 0.67586 (19) | 0.2593 (3) | 0.44816 (15) | 0.0344 (7) | |
| C3 | 0.6281 (2) | 0.2706 (3) | 0.50962 (16) | 0.0407 (7) | |
| C4 | 0.6750 (2) | 0.2810 (3) | 0.57947 (16) | 0.0470 (8) | |
| C5 | 0.7710 (3) | 0.2829 (3) | 0.58906 (15) | 0.0469 (8) | |
| C6 | 0.8201 (2) | 0.2749 (3) | 0.52897 (16) | 0.0410 (7) | |
| C7 | 0.7738 (2) | 0.2598 (3) | 0.45805 (15) | 0.0353 (7) | |
| C8 | 0.80436 (19) | 0.2517 (3) | 0.38416 (14) | 0.0323 (6) | |
| C9 | 0.88473 (18) | 0.3097 (3) | 0.28843 (14) | 0.0319 (6) | |
| C10 | 0.95087 (18) | 0.3763 (3) | 0.24878 (15) | 0.0341 (6) | |
| C11 | 1.04161 (19) | 0.4099 (3) | 0.26770 (16) | 0.0399 (7) | |
| C12 | 1.08789 (19) | 0.4732 (3) | 0.21697 (17) | 0.0435 (7) | |
| C13 | 1.0438 (2) | 0.5054 (3) | 0.14710 (16) | 0.0414 (7) | |
| C14 | 0.95285 (19) | 0.4748 (3) | 0.12730 (15) | 0.0350 (6) | |
| C15 | 0.90513 (17) | 0.4115 (2) | 0.17733 (14) | 0.0299 (6) | |
| C16 | 0.81024 (17) | 0.3691 (2) | 0.17553 (14) | 0.0298 (6) | |
| C17 | 0.65355 (17) | 0.3781 (2) | 0.16128 (14) | 0.0303 (6) | |
| C18 | 0.56452 (17) | 0.4394 (2) | 0.14843 (14) | 0.0298 (6) | |
| C19 | 0.52869 (18) | 0.5275 (3) | 0.09645 (14) | 0.0317 (6) | |
| C20 | 0.44506 (18) | 0.5812 (3) | 0.10268 (16) | 0.0363 (7) | |
| C21 | 0.39572 (18) | 0.5493 (3) | 0.16124 (17) | 0.0405 (7) | |
| C22 | 0.42956 (18) | 0.4611 (3) | 0.21442 (16) | 0.0386 (7) | |
| C23 | 0.51408 (18) | 0.4049 (2) | 0.20818 (15) | 0.0323 (6) | |
| C24 | 0.57225 (18) | 0.3200 (3) | 0.25680 (14) | 0.0319 (6) | |
| C25 | 0.74723 (19) | 0.0818 (2) | 0.15342 (15) | 0.0330 (6) | |
| C26 | 0.8368 (2) | 0.0748 (3) | 0.13729 (16) | 0.0368 (7) | |
| H26A | 0.8855 | 0.0669 | 0.1767 | 0.044* | |
| C27 | 0.8561 (2) | 0.0793 (3) | 0.06386 (16) | 0.0404 (7) | |
| H27A | 0.9181 | 0.0752 | 0.0535 | 0.048* | |
| C28 | 0.7860 (2) | 0.0899 (3) | 0.00501 (16) | 0.0421 (7) | |
| C29 | 0.6966 (2) | 0.0895 (3) | 0.02170 (16) | 0.0396 (7) | |
| H29A | 0.6478 | 0.0917 | −0.0180 | 0.048* | |
| C30 | 0.6757 (2) | 0.0858 (3) | 0.09520 (16) | 0.0366 (7) | |
| H30A | 0.6136 | 0.0860 | 0.1055 | 0.044* | |
| C31 | 0.8089 (3) | 0.1065 (3) | −0.07462 (17) | 0.0565 (9) | |
| H31A | 0.7518 | 0.1119 | −0.1088 | 0.085* | |
| H31B | 0.8450 | 0.0337 | −0.0884 | 0.085* | |
| H31C | 0.8445 | 0.1844 | −0.0780 | 0.085* | |
| B1 | 0.7282 (2) | 0.2205 (3) | 0.25372 (17) | 0.0310 (7) |