| x | y | z | Uiso*/Ueq | ||
| C1 | 0.7326 (2) | 0.3637 (5) | 0.18010 (7) | 0.0663 (7) | |
| H1A | 0.8098 | 0.2762 | 0.1834 | 0.080* | |
| C2 | 0.7043 (3) | 0.5596 (5) | 0.20667 (8) | 0.0774 (8) | |
| H2 | 0.7634 | 0.6047 | 0.2279 | 0.093* | |
| C3 | 0.5892 (3) | 0.6895 (5) | 0.20204 (8) | 0.0758 (8) | |
| H3 | 0.5727 | 0.8210 | 0.2203 | 0.091* | |
| C4 | 0.4993 (3) | 0.6291 (5) | 0.17135 (8) | 0.0698 (7) | |
| H4 | 0.4220 | 0.7164 | 0.1686 | 0.084* | |
| C5 | 0.5273 (2) | 0.4319 (4) | 0.14423 (7) | 0.0570 (6) | |
| C6 | 0.6441 (2) | 0.2999 (4) | 0.14841 (6) | 0.0535 (6) | |
| C7 | 0.64129 (19) | 0.1119 (4) | 0.11537 (6) | 0.0500 (6) | |
| C8 | 0.5225 (2) | 0.1420 (4) | 0.09295 (6) | 0.0526 (6) | |
| C9 | 0.4886 (2) | −0.0077 (5) | 0.05871 (6) | 0.0598 (6) | |
| H9 | 0.4102 | 0.0127 | 0.0442 | 0.072* | |
| C10 | 0.5756 (2) | −0.1879 (5) | 0.04707 (6) | 0.0587 (6) | |
| H10 | 0.5545 | −0.2896 | 0.0242 | 0.070* | |
| C11 | 0.6947 (2) | −0.2234 (4) | 0.06846 (6) | 0.0529 (6) | |
| C12 | 0.7261 (2) | −0.0701 (4) | 0.10286 (6) | 0.0532 (6) | |
| H12 | 0.8045 | −0.0909 | 0.1174 | 0.064* | |
| C13 | 0.7861 (2) | −0.4127 (4) | 0.05570 (6) | 0.0568 (6) | |
| H13 | 0.8624 | −0.4229 | 0.0718 | 0.068* | |
| C14 | 0.7743 (2) | −0.5720 (5) | 0.02407 (7) | 0.0609 (6) | |
| H14 | 0.6993 | −0.5668 | 0.0073 | 0.073* | |
| C15 | 0.8722 (2) | −0.7543 (5) | 0.01418 (7) | 0.0605 (6) | |
| C16 | 0.3276 (2) | 0.4227 (5) | 0.09634 (8) | 0.0730 (8) | |
| H16A | 0.3211 | 0.4295 | 0.0670 | 0.088* | |
| H16B | 0.3152 | 0.5989 | 0.1062 | 0.088* | |
| C17 | 0.2239 (2) | 0.2500 (7) | 0.10958 (9) | 0.0903 (10) | |
| H17A | 0.1432 | 0.3267 | 0.0998 | 0.108* | |
| H17B | 0.2298 | 0.0817 | 0.0963 | 0.108* | |
| C18 | 0.2226 (3) | 0.2040 (7) | 0.15327 (9) | 0.0911 (9) | |
| H18A | 0.2115 | 0.3705 | 0.1666 | 0.109* | |
| H18B | 0.3042 | 0.1341 | 0.1635 | 0.109* | |
| C19 | 0.1198 (3) | 0.0179 (7) | 0.16456 (13) | 0.1166 (13) | |
| H19A | 0.1239 | −0.1415 | 0.1488 | 0.140* | |
| H19B | 0.0377 | 0.0976 | 0.1576 | 0.140* | |
| C20 | 0.1322 (5) | −0.0535 (9) | 0.21078 (15) | 0.1420 (17) | |
| H20A | 0.2163 | −0.1242 | 0.2177 | 0.170* | |
| H20B | 0.1252 | 0.1065 | 0.2262 | 0.170* | |
| C21 | 0.0420 (5) | −0.2353 (11) | 0.22313 (17) | 0.182 (2) | |
| H21A | 0.0430 | −0.3896 | 0.2066 | 0.273* | |
| H21B | −0.0409 | −0.1579 | 0.2201 | 0.273* | |
| H21C | 0.0628 | −0.2813 | 0.2510 | 0.273* | |
| N1 | 0.45361 (17) | 0.3355 (4) | 0.11062 (5) | 0.0585 (5) | |
| O1 | 0.84699 (17) | −0.8937 (4) | −0.01813 (5) | 0.0839 (6) | |
| H1 | 0.9106 | −0.9745 | −0.0233 | 0.126* | |
| O2 | 0.97385 (16) | −0.7732 (4) | 0.03562 (5) | 0.0849 (7) |