| x | y | z | Uiso*/Ueq | ||
| O1 | 0.34514 (16) | 0.3163 (3) | 0.37758 (7) | 0.0315 (4) | |
| C1 | 0.2837 (2) | 0.3609 (4) | 0.31216 (10) | 0.0257 (4) | |
| H1 | 0.2922 | 0.5356 | 0.3006 | 0.031* | |
| C2 | 0.3645 (2) | 0.1973 (4) | 0.26790 (10) | 0.0236 (4) | |
| H2 | 0.3840 | 0.2807 | 0.2273 | 0.028* | |
| C3 | 0.5014 (2) | 0.1255 (4) | 0.31153 (9) | 0.0216 (4) | |
| H3 | 0.5695 | 0.2635 | 0.3118 | 0.026* | |
| C4 | 0.4468 (2) | 0.1149 (4) | 0.37946 (9) | 0.0219 (4) | |
| H4 | 0.3965 | −0.0419 | 0.3842 | 0.026* | |
| C5 | 0.5571 (2) | 0.1572 (4) | 0.43934 (10) | 0.0221 (4) | |
| H5 | 0.5063 | 0.1803 | 0.4782 | 0.027* | |
| C6 | 0.6694 (2) | −0.0473 (4) | 0.45328 (10) | 0.0239 (4) | |
| H6A | 0.6898 | −0.0777 | 0.5002 | 0.029* | |
| H6B | 0.6366 | −0.1997 | 0.4314 | 0.029* | |
| O7 | 0.79329 (15) | 0.0472 (3) | 0.42712 (7) | 0.0251 (3) | |
| C8 | 0.7920 (2) | 0.3060 (4) | 0.43977 (10) | 0.0234 (4) | |
| O9 | 0.64107 (15) | 0.3721 (3) | 0.43018 (7) | 0.0251 (3) | |
| C10 | 0.8696 (3) | 0.4342 (4) | 0.38914 (12) | 0.0326 (5) | |
| H10A | 0.8217 | 0.3997 | 0.3459 | 0.049* | |
| H10B | 0.9674 | 0.3758 | 0.3923 | 0.049* | |
| H10C | 0.8695 | 0.6092 | 0.3968 | 0.049* | |
| C11 | 0.8532 (2) | 0.3653 (4) | 0.51018 (11) | 0.0313 (5) | |
| H11A | 0.9549 | 0.3308 | 0.5161 | 0.047* | |
| H11B | 0.8057 | 0.2657 | 0.5400 | 0.047* | |
| H11C | 0.8376 | 0.5369 | 0.5190 | 0.047* | |
| O12 | 0.13924 (16) | 0.2825 (3) | 0.30147 (9) | 0.0356 (4) | |
| C13 | 0.1257 (2) | 0.0752 (4) | 0.25826 (11) | 0.0277 (5) | |
| O14 | 0.27047 (15) | −0.0114 (3) | 0.25586 (7) | 0.0282 (3) | |
| C15 | 0.0589 (3) | 0.1589 (6) | 0.19055 (13) | 0.0490 (7) | |
| H15A | 0.1160 | 0.2897 | 0.1752 | 0.074* | |
| H15B | −0.0375 | 0.2176 | 0.1932 | 0.074* | |
| H15C | 0.0558 | 0.0225 | 0.1604 | 0.074* | |
| C16 | 0.0396 (3) | −0.1209 (5) | 0.28758 (14) | 0.0411 (6) | |
| H16A | −0.0564 | −0.0612 | 0.2904 | 0.062* | |
| H16B | 0.0849 | −0.1617 | 0.3309 | 0.062* | |
| H16C | 0.0352 | −0.2656 | 0.2602 | 0.062* | |
| C3' | 0.5763 (2) | −0.1049 (4) | 0.29004 (10) | 0.0240 (4) | |
| H3'1 | 0.6569 | −0.1470 | 0.3226 | 0.029* | |
| H3'2 | 0.5093 | −0.2427 | 0.2863 | 0.029* | |
| N4' | 0.6281 (2) | −0.0585 (4) | 0.22661 (9) | 0.0279 (4) | |
| C5' | 0.6706 (2) | −0.2436 (4) | 0.18935 (10) | 0.0279 (5) | |
| O6' | 0.66529 (19) | −0.4616 (3) | 0.20170 (8) | 0.0363 (4) | |
| O7' | 0.71820 (19) | −0.1464 (3) | 0.13471 (8) | 0.0403 (4) | |
| C8' | 0.7650 (3) | −0.3172 (5) | 0.08682 (11) | 0.0418 (6) | |
| H8'1 | 0.7087 | −0.4682 | 0.0856 | 0.050* | |
| H8'2 | 0.8662 | −0.3584 | 0.0979 | 0.050* | |
| C1'' | 0.7418 (3) | −0.1870 (5) | 0.02154 (11) | 0.0355 (5) | |
| C2'' | 0.8230 (3) | 0.0185 (6) | 0.00934 (12) | 0.0444 (6) | |
| H2'' | 0.8968 | 0.0708 | 0.0409 | 0.053* | |
| C3'' | 0.7954 (3) | 0.1460 (6) | −0.04903 (14) | 0.0525 (7) | |
| H3'' | 0.8502 | 0.2845 | −0.0565 | 0.063* | |
| C4'' | 0.6868 (3) | 0.0694 (6) | −0.09655 (13) | 0.0520 (8) | |
| H4'' | 0.6679 | 0.1563 | −0.1359 | 0.062* | |
| C5'' | 0.6074 (3) | −0.1351 (7) | −0.08519 (13) | 0.0523 (8) | |
| H5'' | 0.5349 | −0.1882 | −0.1173 | 0.063* | |
| C6'' | 0.6334 (3) | −0.2644 (6) | −0.02641 (13) | 0.0454 (7) | |
| H6'' | 0.5783 | −0.4028 | −0.0191 | 0.055* | |
| H4' | 0.647 (3) | 0.080 (5) | 0.2161 (12) | 0.028 (7)* |