| x | y | z | Uiso*/Ueq | ||
| O1 | 0.27634 (19) | 0.9193 (4) | −0.12266 (14) | 0.0590 (6) | |
| O2 | 0.23745 (17) | 0.8957 (3) | 0.00217 (13) | 0.0497 (5) | |
| O3 | 0.31938 (17) | 0.6230 (4) | −0.03469 (13) | 0.0505 (6) | |
| O4 | 0.21313 (18) | 0.4121 (5) | −0.18601 (15) | 0.0656 (6) | |
| O5 | 0.53866 (19) | 0.6359 (5) | −0.02062 (18) | 0.0748 (8) | |
| N1 | 0.36798 (19) | 0.5329 (4) | −0.09240 (16) | 0.0455 (6) | |
| C1 | 0.2760 (2) | 0.8299 (5) | −0.0593 (2) | 0.0444 (7) | |
| C2 | 0.1931 (3) | 1.1212 (6) | −0.0092 (2) | 0.0608 (9) | |
| H2A | 0.1403 | 1.1337 | −0.0637 | 0.073* | |
| H2B | 0.2500 | 1.2278 | −0.0070 | 0.073* | |
| C3 | 0.1417 (2) | 1.1683 (6) | 0.05872 (19) | 0.0472 (8) | |
| C4 | 0.1608 (3) | 1.3686 (7) | 0.1003 (2) | 0.0679 (10) | |
| H4A | 0.2106 | 1.4682 | 0.0900 | 0.081* | |
| C5 | 0.1038 (4) | 1.4196 (9) | 0.1584 (3) | 0.0840 (13) | |
| H5A | 0.1137 | 1.5575 | 0.1849 | 0.101* | |
| C6 | 0.0353 (4) | 1.2742 (11) | 0.1766 (3) | 0.0891 (15) | |
| H6A | 0.0001 | 1.3084 | 0.2170 | 0.107* | |
| C7 | 0.0174 (4) | 1.0773 (10) | 0.1359 (3) | 0.0933 (15) | |
| H7A | −0.0321 | 0.9779 | 0.1467 | 0.112* | |
| C8 | 0.0722 (3) | 1.0237 (8) | 0.0785 (2) | 0.0661 (10) | |
| H8A | 0.0613 | 0.8850 | 0.0526 | 0.079* | |
| C9 | 0.3091 (2) | 0.4209 (5) | −0.16335 (19) | 0.0461 (7) | |
| C10 | 0.3907 (3) | 0.3163 (6) | −0.1998 (2) | 0.0565 (9) | |
| H10A | 0.3761 | 0.3525 | −0.2591 | 0.068* | |
| H10B | 0.3903 | 0.1560 | −0.1938 | 0.068* | |
| C11 | 0.4985 (3) | 0.4128 (7) | −0.1500 (2) | 0.0623 (9) | |
| H11A | 0.5500 | 0.2946 | −0.1289 | 0.075* | |
| H11B | 0.5271 | 0.5101 | −0.1853 | 0.075* | |
| C12 | 0.4779 (3) | 0.5406 (6) | −0.0785 (2) | 0.0553 (9) | |
| O1A | 0.6443 (2) | 0.2514 (6) | 0.29926 (19) | 0.0827 (9) | |
| O2A | 0.77413 (16) | 0.4716 (5) | 0.37734 (14) | 0.0616 (7) | |
| O3A | 0.62034 (17) | 0.4715 (5) | 0.40198 (16) | 0.0689 (7) | |
| O4A | 0.4335 (3) | 0.6375 (7) | 0.2938 (3) | 0.1198 (14) | |
| O5A | 0.5736 (2) | 0.0935 (7) | 0.4792 (2) | 0.1059 (12) | |
| N1A | 0.5208 (2) | 0.3728 (6) | 0.3867 (2) | 0.0622 (8) | |
| C1A | 0.6797 (3) | 0.3790 (7) | 0.3534 (2) | 0.0550 (8) | |
| C2A | 0.8508 (3) | 0.3870 (10) | 0.3332 (3) | 0.0911 (16) | |
| H2AA | 0.8264 | 0.4263 | 0.2740 | 0.109* | |
| H2AB | 0.8552 | 0.2262 | 0.3375 | 0.109* | |
| C3A | 0.9578 (2) | 0.4857 (7) | 0.3717 (2) | 0.0557 (9) | |
| C4A | 1.0340 (3) | 0.3744 (8) | 0.4333 (2) | 0.0709 (11) | |
| H4AA | 1.0177 | 0.2372 | 0.4527 | 0.085* | |
| C5A | 1.1365 (3) | 0.4690 (11) | 0.4670 (3) | 0.0887 (16) | |
| H5AA | 1.1874 | 0.3968 | 0.5099 | 0.106* | |
| C6A | 1.1608 (3) | 0.6646 (11) | 0.4368 (3) | 0.0895 (15) | |
| H6AA | 1.2292 | 0.7252 | 0.4578 | 0.107* | |
| C7A | 1.0853 (4) | 0.7737 (9) | 0.3755 (3) | 0.0862 (13) | |
| H7AA | 1.1020 | 0.9096 | 0.3555 | 0.103* | |
| C8A | 0.9857 (3) | 0.6845 (8) | 0.3435 (3) | 0.0706 (11) | |
| H8AA | 0.9353 | 0.7605 | 0.3015 | 0.085* | |
| C9A | 0.4312 (3) | 0.4689 (9) | 0.3325 (3) | 0.0754 (12) | |
| C10A | 0.3393 (3) | 0.3194 (10) | 0.3337 (3) | 0.0832 (14) | |
| H10C | 0.3091 | 0.2524 | 0.2788 | 0.100* | |
| H10D | 0.2831 | 0.4018 | 0.3490 | 0.100* | |
| C11A | 0.3865 (3) | 0.1416 (8) | 0.3994 (3) | 0.0777 (12) | |
| H11C | 0.3544 | 0.1502 | 0.4458 | 0.093* | |
| H11D | 0.3736 | −0.0056 | 0.3747 | 0.093* | |
| C12A | 0.5045 (3) | 0.1884 (8) | 0.4293 (3) | 0.0673 (11) |