| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| Cd1 | 0.51781 (3) | 0.91405 (2) | 0.161135 (15) | 0.02659 (8) | |
| O1 | 0.4292 (3) | 1.0353 (2) | 0.23583 (15) | 0.0268 (6) | |
| O2 | 0.3751 (4) | 0.6433 (4) | 0.03403 (18) | 0.0480 (10) | |
| O3 | 0.3595 (3) | 0.9780 (3) | 0.07339 (16) | 0.0324 (7) | |
| O4 | 0.8882 (3) | 0.8905 (3) | 0.2077 (2) | 0.0440 (10) | |
| O5 | 0.5567 (4) | 0.7740 (3) | 0.1042 (2) | 0.0455 (10) | |
| H5O | 0.4832 | 0.7428 | 0.1054 | 0.068* | |
| O6 | 0.6498 (3) | 0.8632 (4) | 0.2391 (2) | 0.0489 (11) | |
| H6O | 0.7195 | 0.8896 | 0.2305 | 0.073* | |
| N1 | 0.3595 (3) | 0.8468 (3) | 0.21076 (16) | 0.0205 (6) | |
| N2 | 0.2922 (3) | 0.7694 (3) | 0.19269 (17) | 0.0232 (7) | |
| N3 | 0.3298 (3) | 0.7260 (3) | 0.14246 (17) | 0.0257 (7) | |
| N4 | 0.5715 (3) | 1.0479 (3) | 0.10768 (17) | 0.0229 (7) | |
| N5 | 0.6843 (3) | 1.0783 (3) | 0.11376 (15) | 0.0234 (6) | |
| N6 | 0.7468 (3) | 1.0152 (3) | 0.14575 (17) | 0.0234 (7) | |
| C1 | 0.3554 (4) | 0.9904 (3) | 0.28023 (19) | 0.0222 (7) | |
| C2 | 0.3200 (4) | 0.8898 (3) | 0.2670 (2) | 0.0231 (8) | |
| C3 | 0.2489 (4) | 0.8391 (4) | 0.3104 (2) | 0.0270 (8) | |
| H3A | 0.2279 | 0.7701 | 0.3036 | 0.032* | |
| C4 | 0.2081 (5) | 0.8886 (4) | 0.3639 (2) | 0.0337 (10) | |
| H4A | 0.1579 | 0.8537 | 0.3928 | 0.040* | |
| C5 | 0.2404 (5) | 0.9878 (4) | 0.3750 (2) | 0.0361 (11) | |
| H5A | 0.2107 | 1.0215 | 0.4109 | 0.043* | |
| C6 | 0.3162 (4) | 1.0390 (4) | 0.3338 (2) | 0.0320 (9) | |
| H6A | 0.3407 | 1.1067 | 0.3422 | 0.038* | |
| C7 | 0.2556 (4) | 0.6430 (3) | 0.1242 (2) | 0.0277 (9) | |
| C8 | 0.2825 (5) | 0.5977 (4) | 0.0674 (2) | 0.0376 (11) | |
| C9 | 0.2153 (6) | 0.5154 (5) | 0.0456 (3) | 0.0469 (14) | |
| H9A | 0.2344 | 0.4852 | 0.0066 | 0.056* | |
| C10 | 0.1206 (6) | 0.4780 (5) | 0.0811 (3) | 0.0523 (16) | |
| H10A | 0.0740 | 0.4226 | 0.0661 | 0.063* | |
| C11 | 0.0932 (6) | 0.5205 (4) | 0.1384 (3) | 0.0455 (13) | |
| H11A | 0.0286 | 0.4946 | 0.1629 | 0.055* | |
| C12 | 0.1629 (4) | 0.6025 (3) | 0.1594 (3) | 0.0352 (10) | |
| H12A | 0.1459 | 0.6309 | 0.1991 | 0.042* | |
| C13 | 0.4891 (7) | 1.1271 (4) | 0.2534 (3) | 0.0533 (17) | |
| H13A | 0.4285 | 1.1796 | 0.2619 | 0.080* | |
| H13B | 0.5420 | 1.1494 | 0.2194 | 0.080* | |
| H13C | 0.5377 | 1.1151 | 0.2908 | 0.080* | |
| C14 | 0.4088 (7) | 0.5967 (7) | −0.0236 (3) | 0.069 (2) | |
| H14A | 0.4676 | 0.6398 | −0.0452 | 0.104* | |
| H14B | 0.3367 | 0.5881 | −0.0497 | 0.104* | |
| H14C | 0.4452 | 0.5303 | −0.0153 | 0.104* | |
| C15 | 0.4934 (4) | 1.1159 (3) | 0.07856 (18) | 0.0234 (8) | |
| C16 | 0.3771 (4) | 1.0781 (4) | 0.06114 (19) | 0.0276 (8) | |
| C17 | 0.2928 (4) | 1.1424 (4) | 0.0334 (2) | 0.0309 (9) | |
| H17A | 0.2156 | 1.1169 | 0.0218 | 0.037* | |
| C18 | 0.3205 (4) | 1.2424 (4) | 0.0228 (2) | 0.0330 (10) | |
| H18A | 0.2620 | 1.2854 | 0.0039 | 0.040* | |
| C19 | 0.4324 (4) | 1.2816 (4) | 0.0393 (2) | 0.0328 (10) | |
| H19A | 0.4511 | 1.3508 | 0.0316 | 0.039* | |
| C20 | 0.5178 (4) | 1.2176 (3) | 0.06748 (19) | 0.0273 (8) | |
| H20A | 0.5943 | 1.2445 | 0.0793 | 0.033* | |
| C21 | 0.8696 (3) | 1.0449 (3) | 0.1529 (2) | 0.0230 (8) | |
| C22 | 0.9429 (4) | 0.9784 (4) | 0.1876 (2) | 0.0287 (9) | |
| C23 | 1.0637 (4) | 1.0021 (5) | 0.1995 (3) | 0.0418 (13) | |
| H23A | 1.1120 | 0.9581 | 0.2242 | 0.050* | |
| C24 | 1.1133 (4) | 1.0911 (5) | 0.1749 (2) | 0.0365 (10) | |
| H24A | 1.1956 | 1.1078 | 0.1830 | 0.044* | |
| C25 | 1.0437 (4) | 1.1540 (4) | 0.1393 (2) | 0.0328 (10) | |
| H25A | 1.0783 | 1.2136 | 0.1220 | 0.039* | |
| C26 | 0.9219 (4) | 1.1314 (3) | 0.1281 (2) | 0.0250 (8) | |
| H26A | 0.8745 | 1.1757 | 0.1031 | 0.030* | |
| C27 | 0.2458 (5) | 0.9342 (5) | 0.0562 (2) | 0.0404 (12) | |
| H27A | 0.2482 | 0.8608 | 0.0635 | 0.061* | |
| H27B | 0.2301 | 0.9473 | 0.0121 | 0.061* | |
| H27C | 0.1810 | 0.9644 | 0.0814 | 0.061* | |
| C28 | 0.9622 (5) | 0.8102 (5) | 0.2272 (4) | 0.0603 (19) | |
| H28A | 0.9137 | 0.7482 | 0.2305 | 0.090* | |
| H28B | 0.9972 | 0.8264 | 0.2680 | 0.090* | |
| H28C | 1.0275 | 0.8000 | 0.1969 | 0.090* | |
| C29 | 0.6093 (11) | 0.7716 (10) | 0.0456 (4) | 0.064 (3)* | 0.70 |
| H29A | 0.6073 | 0.7021 | 0.0295 | 0.096* | 0.70 |
| H29B | 0.6935 | 0.7946 | 0.0485 | 0.096* | 0.70 |
| H29C | 0.5642 | 0.8163 | 0.0175 | 0.096* | 0.70 |
| C29' | 0.566 (3) | 0.808 (3) | 0.0417 (7) | 0.077 (8)* | 0.30 |
| H29D | 0.5572 | 0.7501 | 0.0134 | 0.116* | 0.30 |
| H29E | 0.6451 | 0.8398 | 0.0352 | 0.116* | 0.30 |
| H29F | 0.5017 | 0.8574 | 0.0333 | 0.116* | 0.30 |
| C30 | 0.6405 (5) | 0.8652 (5) | 0.3049 (3) | 0.0467 (13) | |
| H30A | 0.7028 | 0.8212 | 0.3230 | 0.070* | |
| H30B | 0.5601 | 0.8411 | 0.3175 | 0.070* | |
| H30C | 0.6522 | 0.9348 | 0.3198 | 0.070* |