| x | y | z | Uiso*/Ueq | ||
| O1 | 0.34009 (10) | 0.80683 (6) | 0.16928 (9) | 0.0235 (2) | |
| O2 | 0.31457 (11) | 0.54998 (7) | 0.51900 (11) | 0.0331 (3) | |
| O3 | 0.19449 (10) | 0.64051 (6) | 0.40339 (10) | 0.0256 (2) | |
| N1 | 0.61943 (12) | 0.65569 (7) | 0.47273 (11) | 0.0182 (3) | |
| H1 | 0.6990 (19) | 0.6551 (11) | 0.5295 (18) | 0.032 (5)* | |
| C2 | 0.52536 (13) | 0.62310 (7) | 0.49757 (12) | 0.0177 (3) | |
| C3 | 0.40249 (13) | 0.63374 (7) | 0.42341 (12) | 0.0169 (3) | |
| C4 | 0.36056 (13) | 0.68248 (7) | 0.31263 (12) | 0.0153 (3) | |
| H4 | 0.304711 | 0.721153 | 0.322453 | 0.018* | |
| C5 | 0.47314 (13) | 0.72274 (7) | 0.30848 (12) | 0.0152 (3) | |
| C6 | 0.44911 (13) | 0.78495 (7) | 0.22944 (12) | 0.0170 (3) | |
| C7 | 0.55990 (14) | 0.82620 (8) | 0.22492 (13) | 0.0202 (3) | |
| H7A | 0.575271 | 0.870831 | 0.274940 | 0.024* | |
| H7B | 0.536301 | 0.842425 | 0.141710 | 0.024* | |
| C8 | 0.68311 (14) | 0.78268 (8) | 0.26676 (13) | 0.0199 (3) | |
| C9 | 0.70717 (13) | 0.74830 (8) | 0.38790 (13) | 0.0188 (3) | |
| H9A | 0.778956 | 0.713567 | 0.410903 | 0.023* | |
| H9B | 0.731471 | 0.787529 | 0.449080 | 0.023* | |
| C10 | 0.59379 (13) | 0.70822 (7) | 0.38663 (12) | 0.0158 (3) | |
| C11 | 0.67348 (15) | 0.72310 (9) | 0.17535 (14) | 0.0260 (3) | |
| H11A | 0.602860 | 0.690143 | 0.164169 | 0.039* | |
| H11B | 0.752376 | 0.694870 | 0.204489 | 0.039* | |
| H11C | 0.659039 | 0.746243 | 0.098998 | 0.039* | |
| C12 | 0.79290 (15) | 0.83464 (9) | 0.28370 (15) | 0.0262 (3) | |
| H12A | 0.872397 | 0.806942 | 0.314765 | 0.039* | |
| H12B | 0.797430 | 0.873461 | 0.340391 | 0.039* | |
| H12C | 0.779071 | 0.856745 | 0.206789 | 0.039* | |
| C13 | 0.57721 (15) | 0.58079 (8) | 0.61266 (13) | 0.0240 (3) | |
| H13A | 0.663101 | 0.597854 | 0.662873 | 0.036* | |
| H13B | 0.579314 | 0.528329 | 0.595650 | 0.036* | |
| H13C | 0.523073 | 0.588557 | 0.654582 | 0.036* | |
| C14 | 0.30380 (14) | 0.60270 (8) | 0.45520 (13) | 0.0215 (3) | |
| C15 | 0.08506 (16) | 0.61002 (11) | 0.41441 (16) | 0.0340 (4) | |
| H15A | 0.023216 | 0.649703 | 0.404172 | 0.041* | |
| H15B | 0.111372 | 0.589143 | 0.495409 | 0.041* | |
| C16 | 0.0228 (2) | 0.55080 (12) | 0.32261 (18) | 0.0466 (5) | |
| H16A | 0.080715 | 0.509048 | 0.338088 | 0.070* | |
| H16B | 0.002429 | 0.570354 | 0.242627 | 0.070* | |
| H16C | −0.055015 | 0.534573 | 0.327545 | 0.070* | |
| C17 | 0.27883 (12) | 0.64059 (7) | 0.19723 (12) | 0.0149 (3) | |
| C18 | 0.33088 (13) | 0.58220 (7) | 0.15614 (12) | 0.0151 (3) | |
| C19 | 0.46066 (13) | 0.55974 (8) | 0.21467 (12) | 0.0171 (3) | |
| H19 | 0.515995 | 0.585501 | 0.283915 | 0.021* | |
| C20 | 0.50692 (14) | 0.50254 (8) | 0.17387 (13) | 0.0199 (3) | |
| H20 | 0.593432 | 0.489206 | 0.215031 | 0.024* | |
| C21 | 0.42774 (15) | 0.46271 (8) | 0.07091 (14) | 0.0223 (3) | |
| H21 | 0.460922 | 0.422798 | 0.043432 | 0.027* | |
| C22 | 0.30435 (14) | 0.48181 (8) | 0.01176 (13) | 0.0206 (3) | |
| H22 | 0.251852 | 0.455228 | −0.057734 | 0.025* | |
| C23 | 0.25166 (13) | 0.54115 (8) | 0.05188 (12) | 0.0174 (3) | |
| C24 | 0.12363 (14) | 0.55804 (8) | −0.00657 (12) | 0.0192 (3) | |
| H24 | 0.071627 | 0.530269 | −0.074803 | 0.023* | |
| C25 | 0.06980 (13) | 0.61454 (8) | 0.03234 (12) | 0.0178 (3) | |
| C26 | 0.14856 (13) | 0.65780 (7) | 0.13450 (12) | 0.0162 (3) | |
| C27 | 0.08637 (13) | 0.71596 (8) | 0.16756 (13) | 0.0191 (3) | |
| H27 | 0.135306 | 0.747691 | 0.231472 | 0.023* | |
| C28 | −0.04097 (14) | 0.72696 (8) | 0.10984 (14) | 0.0220 (3) | |
| H28 | −0.078874 | 0.765462 | 0.135365 | 0.026* | |
| C29 | −0.11792 (14) | 0.68199 (8) | 0.01238 (14) | 0.0228 (3) | |
| H29 | −0.206831 | 0.689377 | −0.025495 | 0.027* | |
| C30 | −0.06317 (14) | 0.62827 (8) | −0.02621 (13) | 0.0210 (3) | |
| H30 | −0.114157 | 0.599310 | −0.093293 | 0.025* |