| x | y | z | Uiso*/Ueq | ||
| O1 | −0.00430 (12) | 0.14533 (7) | 0.45345 (16) | 0.0536 (4) | |
| N1 | 0.18296 (12) | 0.21738 (7) | 0.59909 (15) | 0.0366 (3) | |
| C1 | 0.08388 (13) | 0.26071 (8) | 0.51522 (17) | 0.0344 (4) | |
| C2 | −0.01386 (14) | 0.22085 (9) | 0.43872 (19) | 0.0400 (4) | |
| C3 | −0.10912 (16) | 0.26008 (12) | 0.3561 (2) | 0.0529 (6) | |
| C4 | −0.10434 (19) | 0.33740 (12) | 0.3498 (3) | 0.0592 (6) | |
| C5 | −0.0059 (2) | 0.37645 (11) | 0.4229 (3) | 0.0580 (6) | |
| C6 | 0.08921 (16) | 0.33785 (9) | 0.5076 (2) | 0.0450 (5) | |
| C7 | −0.1013 (2) | 0.10034 (13) | 0.3781 (3) | 0.0712 (8) | |
| O2 | 0.30956 (10) | 0.18764 (5) | 0.31638 (13) | 0.0372 (3) | |
| O3 | 0.18239 (12) | 0.01420 (9) | 0.30014 (18) | 0.0662 (5) | |
| O4 | 0.26170 (13) | 0.05325 (8) | 0.53302 (15) | 0.0569 (4) | |
| O5 | 0.43465 (12) | −0.06180 (6) | 0.30043 (17) | 0.0508 (4) | |
| O6 | 0.64034 (12) | −0.08887 (6) | 0.14078 (16) | 0.0519 (4) | |
| O7 | 0.76246 (12) | 0.00182 (7) | 0.07391 (18) | 0.0585 (4) | |
| O8 | 0.63270 (16) | 0.25143 (8) | 0.0819 (3) | 0.0929 (7) | |
| O9 | 0.46083 (14) | 0.28678 (7) | 0.1770 (3) | 0.0813 (7) | |
| N2 | 0.26692 (12) | 0.04141 (7) | 0.38421 (16) | 0.0376 (4) | |
| N3 | 0.66485 (12) | −0.02118 (7) | 0.12862 (16) | 0.0405 (4) | |
| N4 | 0.53537 (12) | 0.23793 (7) | 0.14816 (19) | 0.0428 (4) | |
| C8 | 0.39391 (12) | 0.14238 (7) | 0.27345 (16) | 0.0299 (3) | |
| C9 | 0.38107 (13) | 0.06399 (7) | 0.30251 (17) | 0.0323 (4) | |
| C10 | 0.46368 (14) | 0.00851 (7) | 0.26041 (18) | 0.0346 (4) | |
| C11 | 0.57235 (13) | 0.03198 (8) | 0.17977 (18) | 0.0346 (4) | |
| C12 | 0.59200 (13) | 0.10722 (8) | 0.14638 (18) | 0.0353 (4) | |
| C13 | 0.50678 (13) | 0.16065 (7) | 0.19047 (17) | 0.0326 (4) | |
| H1A | 0.23360 | 0.19870 | 0.52400 | 0.0550* | |
| H1B | 0.14930 | 0.18000 | 0.65560 | 0.0550* | |
| H1C | 0.22640 | 0.24700 | 0.66890 | 0.0550* | |
| H3 | −0.17580 | 0.23450 | 0.30530 | 0.0630* | |
| H4 | −0.16870 | 0.36360 | 0.29510 | 0.0710* | |
| H5A | −0.00330 | 0.42850 | 0.41560 | 0.0700* | |
| H6 | 0.15570 | 0.36370 | 0.55850 | 0.0540* | |
| H7A | −0.17980 | 0.11290 | 0.42510 | 0.1070* | |
| H7B | −0.08320 | 0.04830 | 0.39790 | 0.1070* | |
| H7C | −0.10580 | 0.10960 | 0.26060 | 0.1070* | |
| H5 | 0.49030 | −0.09010 | 0.27160 | 0.0760* | |
| H12 | 0.66400 | 0.12170 | 0.09330 | 0.0420* |