| x | y | z | Uiso*/Ueq | ||
| C1 | 0.3138 (2) | 0.37000 (19) | 0.65529 (18) | 0.0346 (4) | |
| C2 | 0.1431 (2) | 0.2527 (2) | 0.57638 (19) | 0.0418 (4) | |
| H2 | 0.068235 | 0.250847 | 0.613904 | 0.05* | |
| C3 | 0.0843 (2) | 0.1407 (2) | 0.4450 (2) | 0.0434 (5) | |
| H3 | −0.029409 | 0.063818 | 0.39416 | 0.052* | |
| C4 | 0.1942 (2) | 0.1428 (2) | 0.38907 (19) | 0.0411 (4) | |
| C5 | 0.3624 (2) | 0.2553 (2) | 0.4636 (2) | 0.0483 (5) | |
| H5 | 0.436252 | 0.255393 | 0.42532 | 0.058* | |
| C6 | 0.4208 (2) | 0.3670 (2) | 0.5942 (2) | 0.0472 (5) | |
| H6 | 0.53484 | 0.443048 | 0.64379 | 0.057* | |
| C7 | 0.5230 (2) | 0.6338 (2) | 0.8284 (2) | 0.0453 (5) | |
| H7A | 0.489341 | 0.67826 | 0.763471 | 0.054* | |
| H7B | 0.611237 | 0.616548 | 0.817407 | 0.054* | |
| C8 | 0.5933 (2) | 0.7472 (2) | 0.9784 (2) | 0.0493 (5) | |
| H8A | 0.643572 | 0.71093 | 1.044494 | 0.059* | |
| H8B | 0.681545 | 0.846719 | 0.99504 | 0.059* | |
| C9 | 0.3302 (3) | 0.6143 (2) | 0.9836 (2) | 0.0457 (5) | |
| H9A | 0.242868 | 0.625614 | 1.002896 | 0.055* | |
| H9B | 0.381743 | 0.579404 | 1.050389 | 0.055* | |
| C10 | 0.2514 (2) | 0.4953 (2) | 0.83370 (19) | 0.0403 (4) | |
| H10A | 0.176601 | 0.394834 | 0.82667 | 0.048* | |
| H10B | 0.183115 | 0.521491 | 0.76885 | 0.048* | |
| C11 | 0.1749 (2) | 0.5843 (2) | 0.29147 (19) | 0.0418 (5) | |
| C12 | 0.2469 (3) | 0.7413 (2) | 0.3258 (2) | 0.0495 (5) | |
| H12 | 0.262285 | 0.778209 | 0.258209 | 0.059* | |
| C13 | 0.2959 (2) | 0.8431 (2) | 0.4597 (2) | 0.0438 (5) | |
| H13 | 0.344454 | 0.94863 | 0.481898 | 0.053* | |
| C14 | 0.2738 (2) | 0.7906 (2) | 0.56226 (18) | 0.0364 (4) | |
| C15 | 0.2004 (2) | 0.6329 (2) | 0.52544 (19) | 0.0395 (4) | |
| H15 | 0.18337 | 0.595519 | 0.592378 | 0.047* | |
| C16 | 0.1520 (2) | 0.5299 (2) | 0.39188 (19) | 0.0410 (4) | |
| H16 | 0.104259 | 0.424435 | 0.369591 | 0.049* | |
| C17 | 0.3293 (2) | 0.9024 (2) | 0.7080 (2) | 0.0440 (5) | |
| N1 | 0.37669 (18) | 0.48418 (16) | 0.78933 (15) | 0.0372 (4) | |
| N2 | 0.4599 (2) | 0.76559 (19) | 1.00415 (18) | 0.0479 (4) | |
| N3 | 0.1322 (2) | 0.02537 (19) | 0.25010 (18) | 0.0518 (4) | |
| O1 | 0.2282 (2) | 0.04014 (19) | 0.19537 (17) | 0.0759 (5) | |
| O2 | −0.0112 (2) | −0.08579 (18) | 0.19233 (16) | 0.0715 (5) | |
| O3 | 0.1311 (2) | 0.48813 (18) | 0.15852 (15) | 0.0637 (4) | |
| O4 | 0.3985 (2) | 1.04290 (17) | 0.73256 (16) | 0.0744 (5) | |
| O5 | 0.30323 (18) | 0.85085 (16) | 0.79750 (14) | 0.0547 (4) | |
| O6 | −0.0679 (3) | 0.1917 (2) | 0.09903 (19) | 0.0809 (6) | |
| H21 | 0.412 (3) | 0.796 (3) | 0.941 (2) | 0.097* | |
| H22 | 0.513 (3) | 0.838 (3) | 1.099 (2) | 0.097* | |
| H17 | 0.070 (3) | 0.394 (2) | 0.143 (3) | 0.097* | |
| H1W | −0.140 (3) | 0.168 (3) | 0.129 (3) | 0.097* | |
| H2W | −0.112 (3) | 0.128 (3) | 0.015 (2) | 0.097* |