| x | y | z | Uiso*/Ueq | ||
| O1A | 0.12216 (11) | 0.67251 (7) | 0.39057 (4) | 0.0511 (3) | |
| O2A | 0.13223 (13) | 0.56857 (9) | 0.34041 (5) | 0.0657 (4) | |
| N1A | −0.03742 (11) | 0.60902 (8) | 0.44686 (5) | 0.0390 (3) | |
| C1A | −0.11347 (13) | 0.57558 (9) | 0.47931 (6) | 0.0396 (4) | |
| C2A | −0.14961 (14) | 0.61816 (10) | 0.52172 (6) | 0.0450 (4) | |
| H2A | −0.1244 | 0.6688 | 0.5259 | 0.054* | |
| C3A | −0.22121 (15) | 0.58568 (11) | 0.55662 (7) | 0.0525 (4) | |
| H3A | −0.2437 | 0.6142 | 0.5845 | 0.063* | |
| C4A | −0.26120 (16) | 0.50963 (12) | 0.55081 (8) | 0.0578 (5) | |
| H4A | −0.3097 | 0.4880 | 0.5749 | 0.069* | |
| C5A | −0.22915 (15) | 0.46757 (11) | 0.51017 (8) | 0.0569 (5) | |
| H5A | −0.2561 | 0.4172 | 0.5067 | 0.068* | |
| C6A | −0.15524 (14) | 0.49894 (9) | 0.47282 (7) | 0.0464 (4) | |
| C7A | −0.11881 (16) | 0.45862 (10) | 0.43001 (8) | 0.0537 (5) | |
| H7A | −0.1462 | 0.4090 | 0.4238 | 0.064* | |
| C8A | −0.04317 (17) | 0.49246 (10) | 0.39768 (7) | 0.0526 (5) | |
| H8A | −0.0185 | 0.4664 | 0.3691 | 0.063* | |
| C9A | −0.00251 (14) | 0.56800 (9) | 0.40816 (6) | 0.0422 (4) | |
| C10A | 0.08924 (16) | 0.60161 (10) | 0.37521 (6) | 0.0455 (4) | |
| C11A | 0.21459 (15) | 0.70870 (10) | 0.36529 (6) | 0.0447 (4) | |
| C12A | 0.32213 (17) | 0.70819 (12) | 0.38707 (7) | 0.0555 (5) | |
| H12A | 0.3348 | 0.6815 | 0.4168 | 0.067* | |
| C13A | 0.41123 (16) | 0.74779 (11) | 0.36423 (7) | 0.0534 (4) | |
| H13A | 0.4842 | 0.7475 | 0.3790 | 0.064* | |
| C14A | 0.39551 (15) | 0.78789 (10) | 0.32009 (6) | 0.0452 (4) | |
| C15A | 0.28520 (17) | 0.78769 (12) | 0.29953 (7) | 0.0553 (5) | |
| H15A | 0.2719 | 0.8147 | 0.2699 | 0.066* | |
| C16A | 0.19469 (16) | 0.74867 (12) | 0.32171 (7) | 0.0535 (5) | |
| H16A | 0.1212 | 0.7494 | 0.3074 | 0.064* | |
| C17A | 0.49506 (18) | 0.82914 (13) | 0.29514 (7) | 0.0600 (5) | |
| H17D | 0.5132 | 0.8040 | 0.2640 | 0.090* | |
| H17E | 0.5616 | 0.8278 | 0.3167 | 0.090* | |
| H17F | 0.4738 | 0.8818 | 0.2888 | 0.090* | |
| O1B | 0.66824 (11) | 0.35457 (6) | 0.36695 (4) | 0.0466 (3) | |
| O2B | 0.60648 (11) | 0.25607 (7) | 0.31907 (5) | 0.0540 (3) | |
| N1B | 0.78323 (10) | 0.26045 (7) | 0.42615 (4) | 0.0322 (3) | |
| C1B | 0.85486 (12) | 0.21554 (8) | 0.45442 (5) | 0.0309 (3) | |
| C2B | 0.90207 (13) | 0.24698 (9) | 0.49877 (6) | 0.0365 (3) | |
| H2B | 0.8820 | 0.2968 | 0.5085 | 0.044* | |
| C3B | 0.97676 (14) | 0.20498 (9) | 0.52742 (6) | 0.0396 (3) | |
| H3B | 1.0079 | 0.2265 | 0.5564 | 0.048* | |
| C4B | 1.00717 (14) | 0.12907 (9) | 0.51339 (6) | 0.0409 (4) | |
| H4B | 1.0576 | 0.1007 | 0.5334 | 0.049* | |
| C5B | 0.96322 (14) | 0.09699 (9) | 0.47076 (6) | 0.0392 (4) | |
| H5B | 0.9842 | 0.0470 | 0.4618 | 0.047* | |
| C6B | 0.88617 (13) | 0.13903 (8) | 0.44012 (5) | 0.0330 (3) | |
| C7B | 0.83864 (14) | 0.11000 (9) | 0.39521 (6) | 0.0385 (3) | |
| H7B | 0.8567 | 0.0603 | 0.3846 | 0.046* | |
| C8B | 0.76635 (14) | 0.15486 (9) | 0.36753 (6) | 0.0385 (3) | |
| H8B | 0.7338 | 0.1363 | 0.3380 | 0.046* | |
| C9B | 0.74165 (12) | 0.23042 (8) | 0.38463 (5) | 0.0332 (3) | |
| C10B | 0.66380 (13) | 0.27980 (9) | 0.35296 (5) | 0.0362 (3) | |
| C11B | 0.60426 (15) | 0.40810 (9) | 0.33826 (6) | 0.0396 (4) | |
| C12B | 0.48842 (16) | 0.41864 (10) | 0.34708 (6) | 0.0481 (4) | |
| H12B | 0.4496 | 0.3877 | 0.3701 | 0.058* | |
| C13B | 0.42981 (16) | 0.47621 (11) | 0.32107 (6) | 0.0488 (4) | |
| H13B | 0.3511 | 0.4835 | 0.3269 | 0.059* | |
| C14B | 0.48616 (15) | 0.52276 (9) | 0.28679 (6) | 0.0428 (4) | |
| C15B | 0.60316 (15) | 0.51005 (10) | 0.27840 (6) | 0.0428 (4) | |
| H15B | 0.6422 | 0.5403 | 0.2551 | 0.051* | |
| C16B | 0.66314 (15) | 0.45307 (9) | 0.30413 (6) | 0.0416 (4) | |
| H16B | 0.7418 | 0.4454 | 0.2984 | 0.050* | |
| C17B | 0.42202 (19) | 0.58559 (11) | 0.25908 (8) | 0.0597 (5) | |
| H17A | 0.4712 | 0.6300 | 0.2558 | 0.089* | |
| H17B | 0.3536 | 0.5994 | 0.2775 | 0.089* | |
| H17C | 0.4005 | 0.5673 | 0.2264 | 0.089* |