| x | y | z | Uiso*/Ueq | ||
| O1 | −0.33398 (8) | 0.30866 (3) | 0.77777 (6) | 0.02333 (16) | |
| O2 | −0.37344 (8) | 0.40959 (3) | 0.72097 (6) | 0.02177 (15) | |
| O3 | −0.92113 (7) | 0.36336 (3) | 0.94659 (6) | 0.01856 (14) | |
| O4 | 0.74748 (8) | 0.35124 (3) | 0.34692 (6) | 0.02249 (16) | |
| O5 | 0.77838 (8) | 0.45585 (3) | 0.38227 (6) | 0.02363 (16) | |
| O6 | 1.33565 (7) | 0.38813 (3) | 0.17479 (6) | 0.01967 (15) | |
| N1 | −0.10882 (9) | 0.31350 (4) | 0.67751 (7) | 0.02016 (17) | |
| N2 | 0.51947 (9) | 0.35033 (4) | 0.44136 (7) | 0.02191 (17) | |
| C1 | −0.54350 (10) | 0.36269 (4) | 0.81521 (7) | 0.01557 (17) | |
| C2 | −0.57223 (10) | 0.31282 (4) | 0.88043 (7) | 0.01700 (17) | |
| H2 | −0.5048 | 0.2777 | 0.8950 | 0.020* | |
| C3 | −0.69860 (10) | 0.31438 (4) | 0.92393 (8) | 0.01764 (17) | |
| H3 | −0.7169 | 0.2806 | 0.9686 | 0.021* | |
| C4 | −0.79903 (10) | 0.36588 (4) | 0.90180 (7) | 0.01553 (17) | |
| C5 | −0.77115 (10) | 0.41585 (4) | 0.83675 (7) | 0.01658 (17) | |
| H5 | −0.8388 | 0.4509 | 0.8216 | 0.020* | |
| C6 | −0.64371 (10) | 0.41374 (4) | 0.79445 (7) | 0.01672 (17) | |
| H6 | −0.6246 | 0.4478 | 0.7505 | 0.020* | |
| C7 | −0.40997 (10) | 0.36318 (4) | 0.76677 (7) | 0.01667 (17) | |
| C8 | −1.02432 (10) | 0.41622 (4) | 0.92520 (8) | 0.01880 (18) | |
| H8A | −1.0723 | 0.4179 | 0.8482 | 0.023* | |
| H8B | −0.9696 | 0.4568 | 0.9453 | 0.023* | |
| C9 | −1.14267 (11) | 0.40745 (5) | 0.98921 (8) | 0.02217 (19) | |
| H9A | −1.0945 | 0.4070 | 1.0653 | 0.033* | |
| H9B | −1.1954 | 0.3669 | 0.9695 | 0.033* | |
| H9C | −1.2150 | 0.4427 | 0.9744 | 0.033* | |
| C10 | 0.95579 (10) | 0.40171 (4) | 0.30216 (7) | 0.01621 (17) | |
| C11 | 1.04428 (10) | 0.45571 (4) | 0.30003 (8) | 0.01774 (17) | |
| H11 | 1.0160 | 0.4949 | 0.3273 | 0.021* | |
| C12 | 1.17334 (10) | 0.45373 (4) | 0.25886 (8) | 0.01782 (18) | |
| H12 | 1.2328 | 0.4910 | 0.2585 | 0.021* | |
| C13 | 1.21379 (10) | 0.39607 (4) | 0.21808 (7) | 0.01639 (17) | |
| C14 | 1.12647 (10) | 0.34139 (4) | 0.22033 (8) | 0.01837 (18) | |
| H14 | 1.1544 | 0.3022 | 0.1928 | 0.022* | |
| C15 | 0.99956 (10) | 0.34406 (4) | 0.26245 (8) | 0.01753 (17) | |
| H15 | 0.9416 | 0.3065 | 0.2645 | 0.021* | |
| C16 | 0.81942 (10) | 0.40630 (5) | 0.34748 (7) | 0.01747 (17) | |
| C17 | 1.43238 (10) | 0.44212 (5) | 0.17318 (8) | 0.02026 (19) | |
| H17A | 1.4830 | 0.4543 | 0.2468 | 0.024* | |
| H17B | 1.3729 | 0.4791 | 0.1388 | 0.024* | |
| C18 | 1.54764 (11) | 0.42313 (5) | 0.11099 (8) | 0.0229 (2) | |
| H18A | 1.5998 | 0.3843 | 0.1421 | 0.034* | |
| H18B | 1.6209 | 0.4578 | 0.1139 | 0.034* | |
| H18C | 1.4970 | 0.4150 | 0.0366 | 0.034* | |
| C19 | −0.09136 (10) | 0.36667 (5) | 0.62319 (8) | 0.01935 (18) | |
| H19 | −0.1662 | 0.3990 | 0.6159 | 0.023* | |
| C20 | 0.03056 (10) | 0.37669 (5) | 0.57728 (7) | 0.01765 (17) | |
| H20 | 0.0388 | 0.4153 | 0.5402 | 0.021* | |
| C21 | 0.14130 (10) | 0.32950 (4) | 0.58603 (7) | 0.01586 (17) | |
| C22 | 0.12277 (10) | 0.27418 (5) | 0.64248 (8) | 0.01962 (18) | |
| H22 | 0.1954 | 0.2409 | 0.6508 | 0.024* | |
| C23 | −0.00263 (11) | 0.26821 (5) | 0.68641 (8) | 0.02095 (19) | |
| H23 | −0.0137 | 0.2303 | 0.7245 | 0.025* | |
| C24 | 0.46423 (11) | 0.29264 (5) | 0.45714 (9) | 0.0242 (2) | |
| H24 | 0.5105 | 0.2559 | 0.4352 | 0.029* | |
| C25 | 0.34301 (11) | 0.28424 (5) | 0.50393 (9) | 0.0228 (2) | |
| H25 | 0.3080 | 0.2424 | 0.5140 | 0.027* | |
| C26 | 0.27224 (10) | 0.33746 (4) | 0.53636 (7) | 0.01618 (17) | |
| C27 | 0.32923 (10) | 0.39752 (4) | 0.51958 (8) | 0.01849 (18) | |
| H27 | 0.2847 | 0.4352 | 0.5400 | 0.022* | |
| C28 | 0.45223 (11) | 0.40137 (5) | 0.47250 (8) | 0.02086 (19) | |
| H28 | 0.4906 | 0.4425 | 0.4619 | 0.025* | |
| H1 | −0.254 (2) | 0.3118 (9) | 0.7426 (17) | 0.059 (5)* | |
| H4 | 0.663 (2) | 0.3549 (10) | 0.3782 (17) | 0.066 (6)* |