| x | y | z | Uiso*/Ueq | ||
| C1A | 0.56889 (14) | 0.53907 (11) | 0.62210 (5) | 0.0396 (3) | |
| H1A | 0.638920 | 0.526271 | 0.595013 | 0.047* | |
| N1A | 0.41985 (13) | 0.50532 (11) | 0.60023 (5) | 0.0437 (3) | |
| H1N1 | 0.4106 (19) | 0.4334 (16) | 0.5970 (7) | 0.066* | |
| O1A | 0.43505 (13) | 0.56864 (10) | 0.72308 (4) | 0.0584 (3) | |
| H1OA | 0.438 (2) | 0.6117 (18) | 0.6953 (9) | 0.088* | |
| C2A | 0.61653 (14) | 0.47595 (12) | 0.67387 (5) | 0.0405 (3) | |
| N2A | 0.56102 (14) | 0.65756 (10) | 0.63467 (4) | 0.0435 (3) | |
| H1NA | 0.646 (2) | 0.6821 (15) | 0.6495 (7) | 0.065* | |
| O1B | 0.04282 (12) | 0.30406 (13) | 0.63319 (5) | 0.0708 (4) | |
| H1OB | 0.043 (3) | 0.318 (2) | 0.6666 (10) | 0.106* | |
| N1B | 0.20034 (13) | 0.37845 (10) | 0.73446 (4) | 0.0411 (3) | |
| H1NB | 0.2567 (17) | 0.4294 (14) | 0.7230 (6) | 0.049* | |
| C1B | 0.25725 (13) | 0.26647 (11) | 0.72676 (5) | 0.0375 (3) | |
| H1B | 0.347428 | 0.254276 | 0.751615 | 0.045* | |
| C3A | 0.54903 (15) | 0.49467 (12) | 0.72131 (5) | 0.0443 (3) | |
| C2B | 0.28946 (14) | 0.24906 (11) | 0.66876 (5) | 0.0369 (3) | |
| N2B | 0.14081 (13) | 0.19020 (11) | 0.74018 (5) | 0.0419 (3) | |
| H2NB | 0.1541 (17) | 0.1222 (14) | 0.7310 (6) | 0.050* | |
| C4A | 0.59490 (18) | 0.43710 (15) | 0.76890 (6) | 0.0582 (4) | |
| H4A | 0.550760 | 0.450973 | 0.800663 | 0.070* | |
| C3B | 0.17999 (14) | 0.26533 (12) | 0.62532 (5) | 0.0433 (3) | |
| C5A | 0.70642 (19) | 0.35908 (16) | 0.76890 (7) | 0.0661 (5) | |
| H5A | 0.736838 | 0.320194 | 0.800742 | 0.079* | |
| C4B | 0.20960 (17) | 0.24421 (13) | 0.57226 (6) | 0.0503 (4) | |
| H4B | 0.135102 | 0.252304 | 0.543578 | 0.060* | |
| C6A | 0.77248 (17) | 0.33852 (16) | 0.72245 (8) | 0.0645 (5) | |
| H6A | 0.846957 | 0.285454 | 0.722639 | 0.077* | |
| C5B | 0.34887 (19) | 0.21132 (14) | 0.56196 (6) | 0.0568 (4) | |
| H5B | 0.368794 | 0.198052 | 0.526223 | 0.068* | |
| C7A | 0.72813 (15) | 0.39693 (14) | 0.67520 (6) | 0.0519 (4) | |
| H7A | 0.773844 | 0.383022 | 0.643784 | 0.062* | |
| C6B | 0.45901 (18) | 0.19793 (14) | 0.60424 (7) | 0.0582 (4) | |
| H6B | 0.553804 | 0.177175 | 0.597066 | 0.070* | |
| C9A | 0.35196 (14) | 0.56636 (11) | 0.55642 (5) | 0.0378 (3) | |
| C7B | 0.42863 (15) | 0.21533 (12) | 0.65727 (6) | 0.0456 (3) | |
| H7B | 0.502848 | 0.204217 | 0.685787 | 0.055* | |
| C10A | 0.38759 (13) | 0.68071 (11) | 0.55413 (5) | 0.0348 (3) | |
| C9B | 0.15927 (15) | 0.40010 (13) | 0.78695 (5) | 0.0444 (3) | |
| C11A | 0.49532 (14) | 0.72763 (11) | 0.59321 (5) | 0.0379 (3) | |
| C10B | 0.10259 (14) | 0.30998 (13) | 0.81524 (5) | 0.0455 (3) | |
| C12A | 0.52565 (18) | 0.83872 (12) | 0.59224 (6) | 0.0494 (4) | |
| H12A | 0.597660 | 0.868995 | 0.617626 | 0.059* | |
| C11B | 0.09143 (14) | 0.20261 (12) | 0.79161 (5) | 0.0422 (3) | |
| C13A | 0.44833 (19) | 0.90655 (13) | 0.55310 (6) | 0.0559 (4) | |
| H13A | 0.468574 | 0.982195 | 0.553059 | 0.067* | |
| C12B | 0.02694 (16) | 0.11725 (16) | 0.81762 (6) | 0.0578 (4) | |
| H12B | 0.018478 | 0.047355 | 0.801591 | 0.069* | |
| C14A | 0.34396 (17) | 0.86426 (13) | 0.51502 (6) | 0.0509 (4) | |
| H14A | 0.293631 | 0.911237 | 0.489454 | 0.061* | |
| C13B | −0.0259 (2) | 0.1357 (2) | 0.86819 (8) | 0.0763 (6) | |
| H13B | −0.069782 | 0.077655 | 0.885520 | 0.092* | |
| C15A | 0.31142 (14) | 0.75013 (12) | 0.51393 (5) | 0.0407 (3) | |
| C14B | −0.0142 (2) | 0.2368 (2) | 0.89238 (8) | 0.0829 (7) | |
| H14B | −0.048187 | 0.246358 | 0.926437 | 0.099* | |
| C16A | 0.20329 (16) | 0.70134 (14) | 0.47590 (5) | 0.0508 (4) | |
| H16A | 0.152944 | 0.744820 | 0.448781 | 0.061* | |
| C15B | 0.04892 (18) | 0.32860 (18) | 0.86688 (6) | 0.0644 (5) | |
| C17A | 0.17231 (16) | 0.59168 (15) | 0.47860 (6) | 0.0552 (4) | |
| H17A | 0.100450 | 0.561244 | 0.453204 | 0.066* | |
| C16B | 0.0568 (2) | 0.4373 (2) | 0.88808 (8) | 0.0871 (7) | |
| H16B | 0.023178 | 0.451434 | 0.921832 | 0.105* | |
| C18A | 0.24558 (16) | 0.52286 (13) | 0.51861 (6) | 0.0505 (4) | |
| H18A | 0.222179 | 0.447803 | 0.519553 | 0.061* | |
| C18B | 0.1656 (2) | 0.50467 (16) | 0.80913 (7) | 0.0639 (4) | |
| H18B | 0.204313 | 0.563464 | 0.790689 | 0.077* | |
| C17B | 0.1125 (3) | 0.5215 (2) | 0.86015 (8) | 0.0844 (6) | |
| H17B | 0.115746 | 0.592467 | 0.875106 | 0.101* |