| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| O1 | −0.0744 (5) | 0.5740 (6) | 0.06036 (17) | 0.0523 (10) | 0.852 (7) |
| O2 | 0.0563 (4) | 0.2666 (5) | 0.03930 (15) | 0.0489 (9) | 0.852 (7) |
| O3 | −0.11323 (15) | 0.0544 (3) | 0.33773 (5) | 0.0432 (4) | |
| O4 | 0.04554 (15) | −0.3292 (2) | 0.35223 (6) | 0.0444 (5) | |
| C5 | −0.0143 (5) | 0.3836 (9) | 0.07299 (14) | 0.0391 (11) | 0.852 (7) |
| C6 | −0.0257 (2) | 0.2939 (4) | 0.12865 (9) | 0.0392 (7) | 0.852 (7) |
| C7 | 0.0333 (2) | 0.1014 (4) | 0.14611 (9) | 0.0506 (7) | |
| C8 | 0.0286 (2) | −0.0041 (4) | 0.20015 (8) | 0.0404 (6) | |
| C9 | −0.0448 (2) | 0.0919 (3) | 0.24314 (8) | 0.0375 (6) | |
| C10 | −0.04259 (19) | −0.0175 (3) | 0.29389 (7) | 0.0334 (5) | |
| C11 | 0.03695 (19) | −0.2208 (3) | 0.30294 (7) | 0.0347 (5) | |
| C12 | 0.1057 (2) | −0.3180 (4) | 0.26015 (8) | 0.0395 (6) | |
| C13 | 0.1010 (2) | −0.2104 (4) | 0.20929 (8) | 0.0416 (6) | |
| C14 | −0.2088 (2) | 0.2438 (4) | 0.32912 (9) | 0.0462 (7) | |
| O1A | −0.051 (2) | 0.484 (4) | 0.0621 (8) | 0.045 (6) | 0.148 (7) |
| O2A | 0.1074 (19) | 0.249 (3) | 0.0201 (7) | 0.054 (5) | 0.148 (7) |
| C5A | 0.028 (3) | 0.322 (5) | 0.0629 (11) | 0.0391 (11) | 0.148 (7) |
| C6A | 0.0587 (13) | 0.162 (2) | 0.1065 (5) | 0.038 (4) | 0.148 (7) |
| N1 | 0.00905 (17) | −0.1036 (3) | 0.44970 (6) | 0.0393 (5) | |
| C1 | 0.0891 (2) | 0.0814 (4) | 0.46363 (8) | 0.0383 (6) | |
| C2 | −0.0802 (2) | −0.1871 (3) | 0.48531 (8) | 0.0378 (6) | |
| C3 | 0.1847 (2) | 0.1711 (4) | 0.42178 (9) | 0.0479 (7) | |
| C4 | −0.1659 (2) | −0.3952 (4) | 0.46761 (10) | 0.0503 (7) | |
| H4 | 0.01920 | −0.24080 | 0.37590 | 0.0670* | |
| H6 | −0.07890 | 0.38050 | 0.15330 | 0.0470* | 0.852 (7) |
| H2 | 0.05430 | 0.33540 | 0.00890 | 0.0730* | 0.852 (7) |
| H14A | −0.27540 | 0.20980 | 0.29770 | 0.0690* | |
| H14B | −0.15560 | 0.38480 | 0.32160 | 0.0690* | |
| H14C | −0.26120 | 0.26690 | 0.36210 | 0.0690* | |
| H7 | 0.08590 | 0.01970 | 0.12040 | 0.0610* | 0.852 (7) |
| H9 | −0.09610 | 0.23230 | 0.23740 | 0.0450* | |
| H12 | 0.15630 | −0.45930 | 0.26570 | 0.0470* | |
| H13 | 0.14830 | −0.27930 | 0.18020 | 0.0500* | |
| H6AA | 0.13470 | 0.06810 | 0.09570 | 0.0450* | 0.148 (7) |
| H6AB | −0.05690 | 0.17360 | 0.14590 | 0.0610* | 0.148 (7) |
| H2A | 0.09850 | 0.34570 | −0.00580 | 0.0810* | 0.148 (7) |
| H3A | 0.20300 | 0.04760 | 0.39550 | 0.0720* | |
| H3B | 0.13940 | 0.30260 | 0.40220 | 0.0720* | |
| H3C | 0.27440 | 0.22170 | 0.44030 | 0.0720* | |
| H4A | −0.12420 | −0.46860 | 0.43620 | 0.0750* | |
| H4B | −0.26310 | −0.34730 | 0.45700 | 0.0750* | |
| H4C | −0.16650 | −0.50610 | 0.49810 | 0.0750* |