| x | y | z | Uiso*/Ueq | ||
| O1A | −0.1230 (3) | 0.69501 (19) | 0.1817 (4) | 0.0616 (8) | |
| H1A | −0.1628 | 0.7033 | 0.0974 | 0.092* | |
| O2A | 0.2475 (3) | 0.42236 (17) | 0.4097 (3) | 0.0612 (8) | |
| N1A | 0.1573 (2) | 0.39940 (16) | 0.1817 (3) | 0.0404 (6) | |
| H1AA | 0.1024 | 0.4109 | 0.0992 | 0.048* | |
| C1A | 0.0968 (3) | 0.5501 (2) | 0.3666 (4) | 0.0471 (8) | |
| H1AB | 0.1499 | 0.5376 | 0.4589 | 0.056* | |
| C2A | 0.0254 (4) | 0.6130 (3) | 0.3400 (4) | 0.0504 (9) | |
| H2A | 0.0306 | 0.6425 | 0.4141 | 0.060* | |
| C3A | −0.0548 (3) | 0.6331 (2) | 0.2026 (4) | 0.0452 (8) | |
| C4A | −0.0623 (3) | 0.5876 (2) | 0.0918 (4) | 0.0468 (8) | |
| H4A | −0.1158 | 0.6002 | −0.0004 | 0.056* | |
| C5A | 0.0102 (3) | 0.5240 (2) | 0.1201 (4) | 0.0439 (8) | |
| H5A | 0.0048 | 0.4938 | 0.0467 | 0.053* | |
| C6A | 0.0917 (3) | 0.5048 (2) | 0.2590 (3) | 0.0402 (7) | |
| C7A | 0.1730 (3) | 0.4393 (2) | 0.2940 (4) | 0.0431 (8) | |
| C8A | 0.2365 (5) | 0.3355 (3) | 0.2037 (6) | 0.0549 (9) | |
| H8AA | 0.2520 | 0.3063 | 0.2861 | 0.082* | |
| H8AB | 0.3062 | 0.3570 | 0.2156 | 0.082* | |
| H8AC | 0.2034 | 0.3010 | 0.1239 | 0.082* | |
| O1B | 1.1116 (3) | 0.8638 (2) | 0.7338 (3) | 0.0617 (9) | |
| H1B | 1.1397 | 0.8800 | 0.8145 | 0.093* | |
| O2B | 0.7422 (3) | 0.58944 (17) | 0.5125 (3) | 0.0576 (8) | |
| N1B | 0.8321 (3) | 0.56916 (17) | 0.7436 (3) | 0.0406 (7) | |
| H1BA | 0.8845 | 0.5830 | 0.8261 | 0.049* | |
| C1B | 0.9770 (3) | 0.6941 (2) | 0.7987 (4) | 0.0455 (8) | |
| H1BB | 0.9815 | 0.6651 | 0.8729 | 0.055* | |
| C2B | 1.0491 (3) | 0.7578 (2) | 0.8255 (4) | 0.0464 (9) | |
| H2B | 1.1014 | 0.7717 | 0.9175 | 0.056* | |
| C3B | 1.0433 (3) | 0.8006 (2) | 0.7158 (4) | 0.0466 (9) | |
| C4B | 0.9661 (4) | 0.7791 (3) | 0.5779 (5) | 0.0540 (10) | |
| H4B | 0.9628 | 0.8074 | 0.5038 | 0.065* | |
| C5B | 0.8946 (3) | 0.7156 (2) | 0.5518 (4) | 0.0486 (9) | |
| H5B | 0.8434 | 0.7010 | 0.4598 | 0.058* | |
| C6B | 0.8987 (3) | 0.6735 (2) | 0.6626 (4) | 0.0422 (8) | |
| C7B | 0.8164 (3) | 0.6074 (2) | 0.6300 (4) | 0.0437 (9) | |
| C8B | 0.7582 (4) | 0.5039 (2) | 0.7230 (5) | 0.0562 (11) | |
| H8BA | 0.7827 | 0.4587 | 0.6927 | 0.084* | |
| H8BB | 0.6817 | 0.5173 | 0.6530 | 0.084* | |
| H8BC | 0.7606 | 0.4919 | 0.8096 | 0.084* | |
| O1C | 0.3742 (3) | 0.4691 (2) | 0.6850 (4) | 0.0665 (9) | |
| H1C | 0.3295 | 0.4643 | 0.6007 | 0.100* | |
| O2C | 0.7454 (3) | 0.74129 (17) | 0.9069 (3) | 0.0630 (8) | |
| N1C | 0.6574 (3) | 0.76016 (17) | 0.6775 (3) | 0.0433 (7) | |
| H1CA | 0.6057 | 0.7459 | 0.5949 | 0.052* | |
| C1C | 0.5934 (4) | 0.6151 (3) | 0.8683 (4) | 0.0532 (9) | |
| H1CB | 0.6448 | 0.6298 | 0.9601 | 0.064* | |
| C2C | 0.5220 (4) | 0.5522 (3) | 0.8445 (4) | 0.0558 (10) | |
| H2C | 0.5255 | 0.5244 | 0.9193 | 0.067* | |
| C3C | 0.4443 (3) | 0.5305 (2) | 0.7068 (4) | 0.0484 (9) | |
| C4C | 0.4387 (4) | 0.5731 (2) | 0.5946 (4) | 0.0522 (9) | |
| H4C | 0.3865 | 0.5590 | 0.5027 | 0.063* | |
| C5C | 0.5114 (4) | 0.6359 (2) | 0.6212 (4) | 0.0491 (9) | |
| H5C | 0.5075 | 0.6644 | 0.5469 | 0.059* | |
| C6C | 0.5906 (3) | 0.6570 (2) | 0.7589 (4) | 0.0434 (8) | |
| C7C | 0.6724 (3) | 0.7228 (2) | 0.7924 (4) | 0.0463 (8) | |
| C8C | 0.7327 (5) | 0.8257 (2) | 0.6993 (6) | 0.0567 (10) | |
| H8CA | 0.7403 | 0.8575 | 0.7756 | 0.085* | |
| H8CB | 0.7016 | 0.8571 | 0.6156 | 0.085* | |
| H8CC | 0.8061 | 0.8061 | 0.7211 | 0.085* |