| x | y | z | Uiso*/Ueq | ||
| C1 | 0.1990 (4) | 0.7508 (4) | 0.79338 (12) | 0.0626 (7) | |
| H1 | 0.069252 | 0.809989 | 0.776125 | 0.075* | |
| C2 | 0.2437 (5) | 0.7539 (4) | 0.85869 (13) | 0.0782 (9) | |
| H2 | 0.142853 | 0.814295 | 0.884641 | 0.094* | |
| C3 | 0.4331 (5) | 0.6699 (4) | 0.88559 (14) | 0.0759 (9) | |
| H3 | 0.462163 | 0.672073 | 0.929504 | 0.091* | |
| C4 | 0.5786 (5) | 0.5827 (4) | 0.84658 (14) | 0.0753 (8) | |
| H4 | 0.709095 | 0.525999 | 0.864083 | 0.09* | |
| C5 | 0.5363 (4) | 0.5771 (3) | 0.78183 (12) | 0.0579 (7) | |
| H5 | 0.638106 | 0.515837 | 0.756445 | 0.069* | |
| C6 | 0.3432 (3) | 0.6615 (3) | 0.75355 (10) | 0.0407 (5) | |
| C7 | 0.1046 (3) | 0.7635 (3) | 0.66062 (11) | 0.0484 (6) | |
| H7A | 0.130663 | 0.888733 | 0.656771 | 0.058* | |
| H7B | −0.01969 | 0.742138 | 0.691398 | 0.058* | |
| C8 | 0.0502 (3) | 0.7292 (3) | 0.59343 (11) | 0.0496 (6) | |
| H8A | 0.005085 | 0.609001 | 0.59798 | 0.059* | |
| H8B | −0.07032 | 0.814458 | 0.576145 | 0.059* | |
| C9 | 0.4290 (3) | 0.6216 (3) | 0.57366 (10) | 0.0480 (6) | |
| H9A | 0.555062 | 0.634835 | 0.543053 | 0.058* | |
| H9B | 0.392361 | 0.498713 | 0.578625 | 0.058* | |
| C10 | 0.4839 (3) | 0.6594 (3) | 0.64012 (10) | 0.0447 (6) | |
| H10A | 0.602615 | 0.572985 | 0.657958 | 0.054* | |
| H10B | 0.5333 | 0.778458 | 0.634186 | 0.054* | |
| C11 | 0.2356 (4) | 0.7988 (3) | 0.37750 (13) | 0.0504 (6) | |
| C12 | 0.1740 (3) | 0.8093 (3) | 0.30715 (11) | 0.0409 (5) | |
| C13 | −0.0108 (3) | 0.7381 (3) | 0.29259 (11) | 0.0462 (6) | |
| H13 | −0.09987 | 0.685018 | 0.327326 | 0.055* | |
| C14 | −0.0669 (4) | 0.7436 (3) | 0.22762 (11) | 0.0496 (6) | |
| H14 | −0.191724 | 0.694349 | 0.218988 | 0.06* | |
| C15 | 0.0633 (4) | 0.8223 (3) | 0.17610 (11) | 0.0480 (6) | |
| C16 | 0.2462 (4) | 0.8988 (3) | 0.18948 (12) | 0.0547 (6) | |
| H16 | 0.332264 | 0.955074 | 0.154649 | 0.066* | |
| C17 | 0.3005 (4) | 0.8916 (3) | 0.25403 (12) | 0.0521 (6) | |
| H17 | 0.424178 | 0.942678 | 0.262421 | 0.063* | |
| C18 | −0.1614 (5) | 0.7562 (5) | 0.09410 (14) | 0.0931 (10) | |
| H18A | −0.293805 | 0.818359 | 0.110377 | 0.112* | |
| H18B | −0.155291 | 0.63023 | 0.114607 | 0.112* | |
| C19 | −0.1605 (8) | 0.7747 (7) | 0.02032 (17) | 0.178 (2) | |
| H19A | −0.195823 | 0.898767 | 0.00101 | 0.268* | |
| H19B | −0.266871 | 0.703796 | 0.008494 | 0.268* | |
| H19C | −0.018288 | 0.73364 | 0.003915 | 0.268* | |
| N1 | 0.2969 (3) | 0.6493 (2) | 0.68767 (8) | 0.0382 (4) | |
| N2 | 0.2420 (3) | 0.7474 (3) | 0.54621 (10) | 0.0452 (5) | |
| O1 | 0.1211 (3) | 0.7133 (2) | 0.42359 (8) | 0.0622 (5) | |
| O2 | 0.3970 (3) | 0.8727 (3) | 0.38724 (10) | 0.0885 (7) | |
| O3 | 0.0253 (3) | 0.8330 (2) | 0.11014 (8) | 0.0681 (5) | |
| OW1 | 0.7230 (4) | 0.8819 (2) | 0.46338 (9) | 0.0591 (5) | |
| HN1 | 0.275 (4) | 0.860 (2) | 0.5421 (11) | 0.056 (7)* | |
| HN2 | 0.208 (4) | 0.729 (3) | 0.5044 (9) | 0.067 (8)* | |
| HW1 | 0.612 (5) | 0.879 (4) | 0.4385 (15) | 0.102 (11)* | |
| HW2 | 0.842 (5) | 0.825 (4) | 0.4445 (15) | 0.102 (12)* |