| x | y | z | Uiso*/Ueq | ||
| O3 | 0.21039 (13) | 0.15916 (7) | 0.50800 (11) | 0.0497 (3) | |
| O4 | 0.37760 (12) | 0.11610 (7) | 0.33485 (12) | 0.0504 (3) | |
| C6 | 0.22965 (17) | −0.10004 (11) | 0.49185 (16) | 0.0421 (4) | |
| H6 | 0.1613 | −0.1134 | 0.5596 | 0.050* | |
| O1 | 0.10857 (14) | 0.05240 (7) | 0.64457 (11) | 0.0556 (3) | |
| O2 | 0.44968 (12) | −0.03377 (8) | 0.30745 (12) | 0.0559 (3) | |
| N2 | 0.29233 (14) | −0.17386 (8) | 0.43038 (13) | 0.0455 (3) | |
| H2 | 0.3571 | −0.1614 | 0.3692 | 0.055* | |
| C7 | 0.25719 (16) | −0.00541 (10) | 0.46383 (15) | 0.0388 (3) | |
| N1 | 0.17056 (15) | −0.28950 (8) | 0.55799 (13) | 0.0474 (4) | |
| C1 | 0.1423 (2) | −0.38227 (11) | 0.58158 (18) | 0.0532 (4) | |
| H1 | 0.0776 | −0.3976 | 0.6515 | 0.064* | |
| C9 | 0.18429 (18) | 0.06634 (10) | 0.54492 (16) | 0.0428 (4) | |
| C8 | 0.36562 (17) | 0.02142 (11) | 0.36380 (16) | 0.0434 (4) | |
| C5 | 0.26224 (16) | −0.27096 (10) | 0.45637 (16) | 0.0400 (4) | |
| C3 | 0.2993 (2) | −0.43431 (11) | 0.40519 (18) | 0.0547 (5) | |
| H3 | 0.3432 | −0.4829 | 0.3548 | 0.066* | |
| C4 | 0.32929 (19) | −0.34013 (11) | 0.37743 (17) | 0.0487 (4) | |
| H4 | 0.3930 | −0.3233 | 0.3074 | 0.058* | |
| C12 | 0.11654 (19) | 0.16341 (11) | 0.26210 (16) | 0.0493 (4) | |
| H12B | 0.1452 | 0.1783 | 0.1689 | 0.074* | |
| H12C | 0.0343 | 0.2048 | 0.2851 | 0.074* | |
| H12A | 0.0833 | 0.0980 | 0.2649 | 0.074* | |
| C11 | 0.3145 (2) | 0.27839 (11) | 0.36841 (19) | 0.0606 (5) | |
| H11A | 0.3519 | 0.2923 | 0.2781 | 0.091* | |
| H11C | 0.3969 | 0.2843 | 0.4412 | 0.091* | |
| H11B | 0.2342 | 0.3226 | 0.3864 | 0.091* | |
| C2 | 0.2036 (2) | −0.45560 (11) | 0.50844 (18) | 0.0582 (5) | |
| H2A | 0.1806 | −0.5189 | 0.5286 | 0.070* | |
| C10 | 0.25227 (18) | 0.17780 (10) | 0.36764 (16) | 0.0439 (4) |