| x | y | z | Uiso*/Ueq | ||
| O1 | −0.10938 (7) | 0.03132 (9) | 0.75160 (6) | 0.0210 (3) | |
| O20 | −0.08975 (7) | 0.86587 (8) | 0.53875 (6) | 0.0204 (3) | |
| N7 | 0.26914 (8) | 0.41707 (10) | 0.66850 (6) | 0.0168 (3) | |
| N9 | 0.32584 (8) | 0.49128 (10) | 0.55014 (7) | 0.0187 (3) | |
| C2 | −0.02893 (10) | 0.12293 (12) | 0.75473 (8) | 0.0183 (3) | |
| C3 | −0.01085 (10) | 0.22357 (13) | 0.81468 (8) | 0.0207 (3) | |
| C4 | 0.06903 (10) | 0.31589 (13) | 0.80889 (8) | 0.0205 (3) | |
| C5 | 0.13284 (9) | 0.30980 (12) | 0.74543 (7) | 0.0174 (3) | |
| C6 | 0.21706 (10) | 0.41599 (12) | 0.74388 (7) | 0.0180 (3) | |
| C8 | 0.25200 (10) | 0.50155 (12) | 0.59986 (8) | 0.0169 (3) | |
| C10 | 0.39729 (10) | 0.39581 (12) | 0.58841 (8) | 0.0180 (3) | |
| C11 | 0.36292 (9) | 0.34893 (12) | 0.66226 (8) | 0.0174 (3) | |
| C12 | 0.41964 (10) | 0.25513 (12) | 0.71540 (8) | 0.0207 (3) | |
| C13 | 0.51416 (10) | 0.20871 (13) | 0.69185 (9) | 0.0233 (4) | |
| C14 | 0.55011 (10) | 0.25460 (13) | 0.61838 (9) | 0.0227 (4) | |
| C15 | 0.49311 (10) | 0.34782 (12) | 0.56574 (8) | 0.0208 (3) | |
| C16 | 0.16006 (10) | 0.59333 (12) | 0.58484 (7) | 0.0170 (3) | |
| C17 | 0.17631 (10) | 0.72115 (12) | 0.55660 (7) | 0.0181 (3) | |
| C18 | 0.09167 (10) | 0.80926 (12) | 0.54134 (8) | 0.0185 (3) | |
| C19 | −0.01170 (10) | 0.77117 (12) | 0.55381 (7) | 0.0172 (3) | |
| C21 | −0.19187 (10) | 0.83706 (13) | 0.56480 (8) | 0.0218 (4) | |
| C22 | −0.25815 (10) | 0.95958 (13) | 0.55465 (8) | 0.0211 (3) | |
| C23 | −0.35254 (11) | 0.96766 (14) | 0.50457 (9) | 0.0262 (4) | |
| C24 | −0.02971 (10) | 0.64406 (12) | 0.58006 (8) | 0.0181 (3) | |
| C25 | 0.05619 (10) | 0.55642 (12) | 0.59561 (7) | 0.0180 (3) | |
| C26 | 0.11566 (10) | 0.20690 (12) | 0.68709 (8) | 0.0190 (3) | |
| C27 | 0.03538 (10) | 0.11448 (12) | 0.69133 (8) | 0.0196 (3) | |
| C28 | −0.18801 (10) | 0.05439 (13) | 0.80606 (8) | 0.0212 (3) | |
| C29 | −0.27537 (10) | −0.04607 (13) | 0.78754 (8) | 0.0208 (3) | |
| C30 | −0.31212 (10) | −0.11109 (13) | 0.84837 (9) | 0.0229 (4) | |
| H31 | −0.05350 | 0.22920 | 0.86000 | 0.0269* | |
| H41 | 0.08040 | 0.38680 | 0.84960 | 0.0251* | |
| H61 | 0.27430 | 0.40430 | 0.79340 | 0.0235* | |
| H62 | 0.18260 | 0.50240 | 0.74740 | 0.0230* | |
| H121 | 0.39610 | 0.22590 | 0.76710 | 0.0255* | |
| H131 | 0.55580 | 0.14310 | 0.72760 | 0.0285* | |
| H141 | 0.61750 | 0.22060 | 0.60530 | 0.0280* | |
| H151 | 0.51880 | 0.37840 | 0.51560 | 0.0261* | |
| H171 | 0.24900 | 0.74770 | 0.54950 | 0.0226* | |
| H181 | 0.10260 | 0.89680 | 0.52220 | 0.0235* | |
| H211 | −0.22950 | 0.76570 | 0.52890 | 0.0264* | |
| H212 | −0.17880 | 0.80930 | 0.62670 | 0.0282* | |
| H221 | −0.22850 | 1.03690 | 0.58740 | 0.0259* | |
| H231 | −0.38010 | 0.89420 | 0.46990 | 0.0337* | |
| H232 | −0.39470 | 1.04670 | 0.50120 | 0.0328* | |
| H241 | −0.10180 | 0.61580 | 0.58640 | 0.0238* | |
| H251 | 0.04310 | 0.46810 | 0.61320 | 0.0223* | |
| H261 | 0.15810 | 0.20230 | 0.64160 | 0.0234* | |
| H271 | 0.02280 | 0.04320 | 0.65050 | 0.0239* | |
| H281 | −0.22060 | 0.14390 | 0.79440 | 0.0266* | |
| H282 | −0.15390 | 0.04870 | 0.86720 | 0.0255* | |
| H291 | −0.30710 | −0.06000 | 0.72780 | 0.0250* | |
| H301 | −0.36980 | −0.17230 | 0.83560 | 0.0284* | |
| H302 | −0.27840 | −0.09670 | 0.90660 | 0.0289* |