| x | y | z | Uiso*/Ueq | ||
| O1A | −0.10825 (12) | 0.78753 (8) | 0.47805 (6) | 0.0472 (2) | |
| O2A | −0.17664 (12) | 0.86596 (9) | 0.15922 (6) | 0.0496 (2) | |
| O3A | −0.03310 (14) | 0.76460 (9) | 0.05116 (7) | 0.0600 (3) | |
| N1A | −0.07106 (13) | 0.78738 (9) | 0.13266 (7) | 0.0367 (2) | |
| C1A | 0.05600 (14) | 0.67882 (10) | 0.35935 (8) | 0.0291 (2) | |
| C2A | 0.17987 (15) | 0.59163 (10) | 0.33036 (8) | 0.0342 (3) | |
| H2A | 0.2367 | 0.5488 | 0.3737 | 0.041* | |
| C3A | 0.22047 (15) | 0.56733 (11) | 0.23722 (9) | 0.0388 (3) | |
| H3A | 0.3027 | 0.5077 | 0.2191 | 0.047* | |
| C4A | 0.13914 (15) | 0.63148 (11) | 0.17161 (8) | 0.0360 (3) | |
| H4A | 0.1660 | 0.6165 | 0.1090 | 0.043* | |
| C5A | 0.01681 (14) | 0.71848 (10) | 0.20163 (8) | 0.0294 (2) | |
| C6A | −0.02749 (14) | 0.74350 (10) | 0.29349 (8) | 0.0302 (2) | |
| H6A | −0.1114 | 0.8023 | 0.3114 | 0.036* | |
| C7A | 0.00284 (14) | 0.70867 (10) | 0.45916 (8) | 0.0320 (2) | |
| C8A | 0.08663 (15) | 0.64361 (10) | 0.53138 (8) | 0.0341 (3) | |
| H8A | 0.1754 | 0.5877 | 0.5140 | 0.041* | |
| C9A | 0.03681 (15) | 0.66381 (10) | 0.62182 (8) | 0.0341 (3) | |
| H9A | −0.0554 | 0.7183 | 0.6359 | 0.041* | |
| C10A | 0.10965 (14) | 0.61071 (10) | 0.70091 (8) | 0.0303 (2) | |
| C11A | 0.24015 (15) | 0.52191 (10) | 0.69233 (8) | 0.0329 (3) | |
| H11A | 0.2816 | 0.4930 | 0.6347 | 0.039* | |
| C12A | 0.30868 (15) | 0.47626 (11) | 0.76861 (8) | 0.0354 (3) | |
| H12A | 0.3952 | 0.4166 | 0.7616 | 0.043* | |
| C13A | 0.25029 (15) | 0.51804 (11) | 0.85585 (8) | 0.0362 (3) | |
| C14A | 0.11819 (16) | 0.60523 (12) | 0.86462 (8) | 0.0400 (3) | |
| H14A | 0.0763 | 0.6336 | 0.9225 | 0.048* | |
| C15A | 0.04786 (16) | 0.65058 (11) | 0.78910 (8) | 0.0387 (3) | |
| H15A | −0.0415 | 0.7082 | 0.7970 | 0.046* | |
| C16A | 0.32905 (19) | 0.47144 (14) | 0.93769 (9) | 0.0519 (4) | |
| H16A | 0.3731 | 0.5354 | 0.9569 | 0.078* | |
| H16B | 0.4208 | 0.4144 | 0.9182 | 0.078* | |
| H16C | 0.2436 | 0.4348 | 0.9903 | 0.078* | |
| O1B | 0.39815 (12) | 0.28759 (8) | 0.17553 (7) | 0.0511 (2) | |
| O2B | 0.38505 (13) | 0.39995 (8) | 0.47951 (7) | 0.0530 (3) | |
| O3B | 0.47675 (14) | 0.27633 (10) | 0.58517 (7) | 0.0658 (3) | |
| N1B | 0.45688 (13) | 0.30623 (10) | 0.50460 (7) | 0.0416 (3) | |
| C1B | 0.55580 (14) | 0.17912 (10) | 0.27830 (8) | 0.0313 (2) | |
| C2B | 0.65291 (15) | 0.07736 (11) | 0.30205 (9) | 0.0371 (3) | |
| H2B | 0.6974 | 0.0269 | 0.2572 | 0.045* | |
| C3B | 0.68412 (16) | 0.05034 (11) | 0.39189 (9) | 0.0405 (3) | |
| H3B | 0.7478 | −0.0185 | 0.4071 | 0.049* | |
| C4B | 0.62101 (15) | 0.12525 (11) | 0.45862 (9) | 0.0391 (3) | |
| H4B | 0.6426 | 0.1084 | 0.5187 | 0.047* | |
| C5B | 0.52520 (14) | 0.22563 (10) | 0.43411 (8) | 0.0325 (3) | |
| C6B | 0.48975 (14) | 0.25382 (10) | 0.34598 (8) | 0.0329 (3) | |
| H6B | 0.4229 | 0.3216 | 0.3321 | 0.039* | |
| C7B | 0.51234 (15) | 0.21124 (11) | 0.18375 (8) | 0.0359 (3) | |
| C8B | 0.60755 (16) | 0.15048 (11) | 0.10342 (8) | 0.0377 (3) | |
| H8B | 0.7049 | 0.1024 | 0.1084 | 0.045* | |
| C9B | 0.55435 (15) | 0.16429 (10) | 0.02373 (8) | 0.0349 (3) | |
| H9B | 0.4563 | 0.2134 | 0.0230 | 0.042* | |
| C10B | 0.63097 (14) | 0.11180 (10) | −0.06276 (8) | 0.0315 (2) | |
| C11B | 0.76586 (15) | 0.02570 (11) | −0.06979 (9) | 0.0371 (3) | |
| H11B | 0.8095 | −0.0019 | −0.0171 | 0.045* | |
| C12B | 0.83539 (15) | −0.01901 (11) | −0.15411 (8) | 0.0377 (3) | |
| H12B | 0.9257 | −0.0760 | −0.1574 | 0.045* | |
| C13B | 0.77214 (16) | 0.02004 (11) | −0.23457 (9) | 0.0368 (3) | |
| C14B | 0.63582 (16) | 0.10371 (11) | −0.22680 (8) | 0.0372 (3) | |
| H14B | 0.5906 | 0.1302 | −0.2791 | 0.045* | |
| C15B | 0.56619 (15) | 0.14839 (11) | −0.14243 (8) | 0.0366 (3) | |
| H15B | 0.4742 | 0.2040 | −0.1388 | 0.044* | |
| C16B | 0.84893 (18) | −0.02696 (13) | −0.32704 (9) | 0.0475 (3) | |
| H16D | 0.8871 | 0.0373 | −0.3767 | 0.071* | |
| H16E | 0.7641 | −0.0671 | −0.3429 | 0.071* | |
| H16F | 0.9446 | −0.0811 | −0.3205 | 0.071* |