| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| O1 | 0.65518 (12) | 0.22713 (7) | 0.50403 (8) | 0.0373 (3) | |
| O2 | 0.21715 (14) | 0.36821 (7) | 0.51857 (8) | 0.0426 (3) | |
| O3 | 0.3445 (5) | 0.11473 (19) | 0.83632 (16) | 0.0636 (11) | 0.777 (9) |
| O3A | 0.2813 (17) | 0.1388 (6) | 0.8394 (7) | 0.0636 (11) | 0.223 (9) |
| O4 | 0.35606 (14) | 0.14006 (6) | 0.99586 (9) | 0.0406 (3) | |
| O5 | 0.41985 (13) | 0.19489 (7) | 0.39430 (8) | 0.0389 (3) | |
| H5 | 0.4887 | 0.2122 | 0.4300 | 0.058* | |
| N1 | 0.44568 (13) | 0.24991 (6) | 0.79603 (8) | 0.0236 (2) | |
| C1 | 0.54686 (14) | 0.22154 (7) | 0.74277 (10) | 0.0228 (3) | |
| C2 | 0.66871 (16) | 0.18305 (8) | 0.79873 (11) | 0.0292 (3) | |
| H2A | 0.6309 | 0.1464 | 0.8407 | 0.035* | |
| H2B | 0.7234 | 0.2179 | 0.8419 | 0.035* | |
| C3 | 0.76892 (16) | 0.14645 (9) | 0.73461 (12) | 0.0328 (3) | |
| C4 | 0.79512 (16) | 0.19849 (9) | 0.65285 (12) | 0.0356 (4) | |
| H4A | 0.8424 | 0.2421 | 0.6814 | 0.043* | |
| H4B | 0.8587 | 0.1758 | 0.6098 | 0.043* | |
| C5 | 0.65908 (16) | 0.21917 (8) | 0.59366 (11) | 0.0286 (3) | |
| C6 | 0.53718 (15) | 0.23162 (8) | 0.64433 (10) | 0.0245 (3) | |
| C7 | 0.40195 (15) | 0.25806 (8) | 0.58758 (10) | 0.0244 (3) | |
| H7 | 0.4283 | 0.2880 | 0.5323 | 0.029* | |
| C8 | 0.32755 (14) | 0.30588 (7) | 0.65354 (10) | 0.0237 (3) | |
| C9 | 0.22950 (16) | 0.35939 (8) | 0.60657 (11) | 0.0291 (3) | |
| C10 | 0.14223 (16) | 0.40152 (9) | 0.67124 (12) | 0.0323 (3) | |
| H10A | 0.0581 | 0.3731 | 0.6833 | 0.039* | |
| H10B | 0.1091 | 0.4463 | 0.6376 | 0.039* | |
| C11 | 0.22671 (16) | 0.42010 (8) | 0.76873 (11) | 0.0280 (3) | |
| C12 | 0.27846 (15) | 0.34965 (8) | 0.81805 (10) | 0.0263 (3) | |
| H12A | 0.3461 | 0.3608 | 0.8758 | 0.032* | |
| H12B | 0.1970 | 0.3245 | 0.8411 | 0.032* | |
| C13 | 0.34886 (14) | 0.30040 (7) | 0.75185 (10) | 0.0222 (3) | |
| C14 | 0.43949 (15) | 0.22835 (8) | 0.89738 (10) | 0.0256 (3) | |
| H14A | 0.3858 | 0.2646 | 0.9304 | 0.031* | |
| H14B | 0.5365 | 0.2265 | 0.9315 | 0.031* | |
| C15 | 0.37019 (19) | 0.15605 (9) | 0.90423 (12) | 0.0368 (4) | |
| C16 | 0.2856 (3) | 0.07304 (12) | 1.01388 (17) | 0.0641 (7) | |
| H16A | 0.3553 | 0.0335 | 1.0218 | 0.077* | 0.725 (5) |
| H16B | 0.2146 | 0.0615 | 0.9581 | 0.077* | 0.725 (5) |
| H16C | 0.2872 | 0.0420 | 0.9559 | 0.077* | 0.275 (5) |
| H16D | 0.3405 | 0.0485 | 1.0693 | 0.077* | 0.275 (5) |
| C17 | 0.2157 (4) | 0.08124 (19) | 1.1040 (3) | 0.0665 (9) | 0.725 (5) |
| H17A | 0.2875 | 0.0880 | 1.1598 | 0.100* | 0.725 (5) |
| H17B | 0.1604 | 0.0381 | 1.1141 | 0.100* | 0.725 (5) |
| H17C | 0.1530 | 0.1230 | 1.0976 | 0.100* | 0.725 (5) |
| C17A | 0.1551 (11) | 0.0790 (5) | 1.0331 (8) | 0.0665 (9) | 0.275 (5) |
| H17D | 0.1499 | 0.1142 | 1.0853 | 0.100* | 0.275 (5) |
| H17E | 0.1217 | 0.0324 | 1.0541 | 0.100* | 0.275 (5) |
| H17F | 0.0956 | 0.0947 | 0.9745 | 0.100* | 0.275 (5) |
| C18 | 0.30828 (15) | 0.19663 (8) | 0.54418 (10) | 0.0258 (3) | |
| C19 | 0.32270 (16) | 0.16932 (9) | 0.45105 (11) | 0.0307 (3) | |
| C20 | 0.23375 (19) | 0.11504 (10) | 0.41156 (13) | 0.0405 (4) | |
| H20 | 0.2428 | 0.0976 | 0.3479 | 0.049* | |
| C21 | 0.13242 (18) | 0.08647 (9) | 0.46441 (14) | 0.0410 (4) | |
| H21 | 0.0723 | 0.0493 | 0.4371 | 0.049* | |
| C22 | 0.11833 (17) | 0.11164 (9) | 0.55659 (13) | 0.0356 (4) | |
| H22 | 0.0494 | 0.0916 | 0.5933 | 0.043* | |
| C23 | 0.20564 (16) | 0.16652 (8) | 0.59556 (11) | 0.0295 (3) | |
| H23 | 0.1949 | 0.1839 | 0.6590 | 0.035* | |
| C24 | 0.7045 (2) | 0.07682 (10) | 0.69143 (15) | 0.0469 (4) | |
| H24A | 0.6894 | 0.0436 | 0.7443 | 0.070* | |
| H24B | 0.7688 | 0.0550 | 0.6493 | 0.070* | |
| H24C | 0.6139 | 0.0872 | 0.6531 | 0.070* | |
| C25 | 0.9082 (2) | 0.12973 (11) | 0.79789 (14) | 0.0468 (4) | |
| H25A | 0.9533 | 0.1746 | 0.8214 | 0.070* | |
| H25B | 0.9713 | 0.1036 | 0.7590 | 0.070* | |
| H25C | 0.8887 | 0.1003 | 0.8537 | 0.070* | |
| C26 | 0.13320 (19) | 0.45952 (9) | 0.83469 (13) | 0.0405 (4) | |
| H26A | 0.0495 | 0.4305 | 0.8424 | 0.061* | |
| H26B | 0.1038 | 0.5057 | 0.8052 | 0.061* | |
| H26C | 0.1864 | 0.4677 | 0.8987 | 0.061* | |
| C27 | 0.35163 (17) | 0.46822 (8) | 0.75087 (12) | 0.0340 (3) | |
| H27A | 0.4061 | 0.4799 | 0.8133 | 0.051* | |
| H27B | 0.3163 | 0.5125 | 0.7187 | 0.051* | |
| H27C | 0.4123 | 0.4431 | 0.7092 | 0.051* |