| x | y | z | Uiso*/Ueq | ||
| O1 | −0.01619 (5) | 0.15240 (7) | 0.58519 (4) | 0.02331 (13) | |
| H1 | −0.0211 (11) | 0.0551 (17) | 0.5810 (10) | 0.035* | |
| O2 | 0.06628 (5) | 0.15275 (7) | 0.41710 (4) | 0.02433 (13) | |
| O3 | 0.27892 (5) | 0.18850 (8) | 0.55047 (5) | 0.03248 (16) | |
| O4 | 0.20771 (5) | 0.56774 (9) | 0.30204 (4) | 0.02884 (15) | |
| N1 | 0.10667 (5) | 0.38567 (7) | 0.47826 (4) | 0.01780 (13) | |
| N2 | 0.28454 (5) | 0.43751 (9) | 0.41823 (5) | 0.02231 (14) | |
| H2A | 0.2780 (10) | 0.3724 (17) | 0.4593 (10) | 0.035 (3)* | |
| C1 | 0.12285 (6) | 0.44754 (8) | 0.56329 (5) | 0.01798 (14) | |
| C2 | 0.14520 (7) | 0.59580 (9) | 0.58717 (6) | 0.02279 (16) | |
| H2 | 0.154105 | 0.670797 | 0.545243 | 0.027* | |
| C3 | 0.15409 (7) | 0.63026 (10) | 0.67608 (6) | 0.02693 (17) | |
| H3 | 0.169109 | 0.730952 | 0.694915 | 0.032* | |
| C4 | 0.14134 (7) | 0.51983 (11) | 0.73723 (6) | 0.02757 (18) | |
| H4 | 0.147813 | 0.545934 | 0.797102 | 0.033* | |
| C5 | 0.11902 (7) | 0.37041 (10) | 0.71126 (5) | 0.02376 (16) | |
| H5 | 0.110095 | 0.294882 | 0.752878 | 0.029* | |
| C6 | 0.11028 (6) | 0.33536 (9) | 0.62380 (5) | 0.01846 (14) | |
| C7 | 0.08199 (6) | 0.18914 (8) | 0.57660 (5) | 0.01790 (14) | |
| C8 | 0.08473 (6) | 0.23521 (9) | 0.48075 (5) | 0.01807 (14) | |
| C9 | 0.15003 (6) | 0.05606 (9) | 0.60396 (5) | 0.02081 (15) | |
| H9A | 0.147274 | 0.032787 | 0.665866 | 0.025* | |
| H9B | 0.125732 | −0.033851 | 0.569376 | 0.025* | |
| C10 | 0.25502 (6) | 0.08274 (10) | 0.59283 (6) | 0.02231 (15) | |
| C11 | 0.32861 (7) | −0.02778 (12) | 0.63580 (7) | 0.0316 (2) | |
| H11A | 0.307193 | −0.131044 | 0.619844 | 0.047* | |
| H11B | 0.335063 | −0.015875 | 0.699085 | 0.047* | |
| H11C | 0.391777 | −0.008787 | 0.616620 | 0.047* | |
| C12 | 0.10666 (6) | 0.47028 (9) | 0.39869 (5) | 0.01999 (14) | |
| H12A | 0.077300 | 0.570684 | 0.406183 | 0.024* | |
| H12B | 0.063673 | 0.417265 | 0.351674 | 0.024* | |
| C13 | 0.20497 (6) | 0.49478 (9) | 0.36878 (5) | 0.01973 (14) | |
| C14 | 0.37969 (6) | 0.45788 (11) | 0.39438 (6) | 0.02663 (18) | |
| C15 | 0.42552 (8) | 0.33352 (14) | 0.36257 (7) | 0.0365 (2) | |
| C16 | 0.51776 (9) | 0.3568 (2) | 0.33836 (10) | 0.0557 (4) | |
| H16 | 0.550264 | 0.275060 | 0.315182 | 0.067* | |
| C17 | 0.56220 (9) | 0.4971 (2) | 0.34769 (11) | 0.0664 (5) | |
| H17 | 0.625396 | 0.510315 | 0.332070 | 0.080* | |
| C18 | 0.51564 (10) | 0.6172 (2) | 0.37936 (10) | 0.0579 (4) | |
| H18 | 0.547197 | 0.712839 | 0.385442 | 0.069* | |
| C19 | 0.42263 (8) | 0.60162 (14) | 0.40288 (7) | 0.0381 (2) | |
| C20 | 0.37803 (12) | 0.18097 (16) | 0.35535 (11) | 0.0515 (3) | |
| H20A | 0.315758 | 0.187197 | 0.316412 | 0.077* | |
| H20B | 0.366401 | 0.147447 | 0.413048 | 0.077* | |
| H20C | 0.420847 | 0.108401 | 0.331858 | 0.077* | |
| C21 | 0.37171 (12) | 0.73438 (15) | 0.43604 (10) | 0.0528 (3) | |
| H21A | 0.322214 | 0.772932 | 0.389673 | 0.079* | |
| H21B | 0.419331 | 0.814269 | 0.454501 | 0.079* | |
| H21C | 0.340299 | 0.702735 | 0.485625 | 0.079* |