| x | y | z | Uiso*/Ueq | ||
| O1 | −0.08035 (9) | 0.17748 (13) | 0.26833 (13) | 0.0730 (6) | |
| O2 | 0.04784 (9) | 0.17674 (14) | 0.42872 (13) | 0.0821 (7) | |
| O3 | 0.36766 (10) | 0.22769 (14) | 0.89614 (12) | 0.0776 (7) | |
| O4 | 0.45928 (10) | 0.10845 (15) | 0.95844 (14) | 0.0945 (8) | |
| N1 | −0.12499 (10) | −0.00138 (14) | 0.21735 (13) | 0.0471 (6) | |
| N2 | −0.09808 (10) | −0.10774 (14) | 0.24985 (14) | 0.0569 (7) | |
| N3 | 0.39439 (11) | 0.13844 (17) | 0.89657 (14) | 0.0581 (8) | |
| C1 | −0.19601 (12) | 0.01116 (18) | 0.12989 (15) | 0.0455 (8) | |
| C2 | −0.23410 (13) | −0.0800 (2) | 0.07708 (16) | 0.0553 (8) | |
| C3 | −0.30350 (13) | −0.0687 (2) | −0.00721 (17) | 0.0605 (9) | |
| C4 | −0.33702 (12) | 0.0320 (2) | −0.04231 (17) | 0.0580 (9) | |
| C5 | −0.29776 (13) | 0.1220 (2) | 0.01114 (18) | 0.0625 (9) | |
| C6 | −0.22799 (13) | 0.11356 (19) | 0.09640 (17) | 0.0570 (9) | |
| C7 | −0.41344 (14) | 0.0434 (3) | −0.13425 (18) | 0.0807 (10) | |
| C8 | −0.03201 (13) | −0.09808 (19) | 0.32890 (17) | 0.0529 (8) | |
| C9 | 0.01174 (15) | −0.19835 (19) | 0.3795 (2) | 0.0829 (10) | |
| C10 | −0.01225 (12) | 0.01440 (18) | 0.35383 (16) | 0.0470 (7) | |
| C11 | −0.07411 (12) | 0.07485 (18) | 0.27784 (16) | 0.0498 (8) | |
| C12 | 0.04790 (12) | 0.06930 (19) | 0.42923 (16) | 0.0529 (8) | |
| C13 | 0.11229 (12) | 0.01857 (19) | 0.51147 (15) | 0.0524 (8) | |
| C14 | 0.16670 (12) | 0.07441 (19) | 0.58368 (16) | 0.0558 (8) | |
| C15 | 0.23504 (12) | 0.03180 (18) | 0.66822 (15) | 0.0468 (8) | |
| C16 | 0.28189 (12) | 0.10222 (17) | 0.74142 (16) | 0.0484 (7) | |
| C17 | 0.34695 (11) | 0.06209 (17) | 0.82033 (15) | 0.0462 (7) | |
| C18 | 0.36860 (12) | −0.04585 (19) | 0.83085 (17) | 0.0533 (8) | |
| C19 | 0.32218 (13) | −0.11635 (19) | 0.75823 (18) | 0.0594 (9) | |
| C20 | 0.25664 (13) | −0.07833 (19) | 0.67876 (17) | 0.0558 (8) | |
| H2 | −0.21290 | −0.14941 | 0.09841 | 0.0664* | |
| H2A | 0.00843 | 0.19892 | 0.38131 | 0.0985* | |
| H3 | −0.32857 | −0.13128 | −0.04158 | 0.0726* | |
| H5 | −0.31886 | 0.19129 | −0.01079 | 0.0749* | |
| H6 | −0.20295 | 0.17621 | 0.13074 | 0.0684* | |
| H7A | −0.41585 | −0.01104 | −0.17713 | 0.1210* | |
| H7B | −0.41647 | 0.11515 | −0.15951 | 0.1210* | |
| H7C | −0.45667 | 0.03326 | −0.12467 | 0.1210* | |
| H9A | 0.01385 | −0.20300 | 0.43799 | 0.1245* | |
| H9B | 0.06423 | −0.19504 | 0.39072 | 0.1245* | |
| H9C | −0.01457 | −0.26184 | 0.34237 | 0.1245* | |
| H13 | 0.11552 | −0.05758 | 0.51357 | 0.0629* | |
| H14 | 0.16074 | 0.15024 | 0.58025 | 0.0669* | |
| H16 | 0.26930 | 0.17631 | 0.73710 | 0.0581* | |
| H18 | 0.41302 | −0.07088 | 0.88501 | 0.0640* | |
| H19 | 0.33541 | −0.19024 | 0.76316 | 0.0712* | |
| H20 | 0.22594 | −0.12729 | 0.63083 | 0.0669* |