| x | y | z | Uiso*/Ueq | Occ. (<1) | |
| N1 | 0.7833 (5) | 0.7442 (4) | 0.45388 (15) | 0.0536 (9) | |
| H11 | 0.827 (5) | 0.777 (4) | 0.5028 (16) | 0.064* | |
| H12 | 0.760 (5) | 0.636 (4) | 0.4593 (16) | 0.064* | |
| C2 | 0.9718 (6) | 0.7498 (5) | 0.40636 (16) | 0.0570 (10) | |
| H2A | 1.0888 | 0.6667 | 0.4234 | 0.068* | |
| H2B | 1.0216 | 0.8699 | 0.4020 | 0.068* | |
| C3 | 0.9136 (6) | 0.6998 (4) | 0.33895 (16) | 0.0545 (10) | |
| H3A | 1.0371 | 0.7116 | 0.3082 | 0.065* | |
| H3B | 0.8803 | 0.5749 | 0.3427 | 0.065* | |
| N4 | 0.7287 (4) | 0.8126 (3) | 0.31215 (12) | 0.0433 (7) | |
| C5 | 0.5425 (5) | 0.8110 (4) | 0.35968 (15) | 0.0516 (9) | |
| H5A | 0.4918 | 0.6912 | 0.3650 | 0.062* | |
| H5B | 0.4260 | 0.8935 | 0.3420 | 0.062* | |
| C6 | 0.5992 (6) | 0.8644 (4) | 0.42667 (15) | 0.0551 (10) | |
| H6A | 0.6377 | 0.9880 | 0.4222 | 0.066* | |
| H6B | 0.4747 | 0.8569 | 0.4573 | 0.066* | |
| C21 | 0.685 (4) | 0.783 (9) | 0.2449 (9) | 0.0446 (14) | 0.73 (2) |
| C22 | 0.8261 (13) | 0.6777 (19) | 0.2052 (4) | 0.060 (3) | 0.73 (2) |
| H22 | 0.9523 | 0.6211 | 0.2230 | 0.072* | 0.73 (2) |
| C23 | 0.7808 (13) | 0.657 (2) | 0.1401 (4) | 0.074 (3) | 0.73 (2) |
| H23 | 0.8807 | 0.5916 | 0.1141 | 0.088* | 0.73 (2) |
| C24 | 0.5923 (18) | 0.730 (3) | 0.1130 (5) | 0.065 (4) | 0.73 (2) |
| C25 | 0.450 (2) | 0.828 (5) | 0.1516 (8) | 0.075 (3) | 0.73 (2) |
| H25 | 0.3196 | 0.8781 | 0.1341 | 0.089* | 0.73 (2) |
| C26 | 0.496 (2) | 0.854 (3) | 0.2162 (6) | 0.060 (3) | 0.73 (2) |
| H26 | 0.3958 | 0.9221 | 0.2413 | 0.072* | 0.73 (2) |
| O24 | 0.564 (2) | 0.697 (2) | 0.0482 (6) | 0.104 (4) | 0.73 (2) |
| C27 | 0.362 (3) | 0.743 (2) | 0.0203 (7) | 0.101 (4) | 0.73 (2) |
| H27A | 0.2517 | 0.6892 | 0.0485 | 0.152* | 0.73 (2) |
| H27B | 0.3623 | 0.6989 | −0.0231 | 0.152* | 0.73 (2) |
| H27C | 0.3331 | 0.8713 | 0.0164 | 0.152* | 0.73 (2) |
| C51 | 0.668 (10) | 0.79 (3) | 0.247 (2) | 0.0446 (14) | 0.27 (2) |
| C52 | 0.833 (4) | 0.755 (4) | 0.1991 (13) | 0.060 (3) | 0.27 (2) |
| H52 | 0.9761 | 0.7413 | 0.2112 | 0.072* | 0.27 (2) |
| C53 | 0.783 (4) | 0.739 (4) | 0.1340 (12) | 0.074 (3) | 0.27 (2) |
| H53 | 0.8924 | 0.7021 | 0.1039 | 0.088* | 0.27 (2) |
| C54 | 0.577 (5) | 0.775 (9) | 0.1126 (15) | 0.065 (4) | 0.27 (2) |
| C55 | 0.418 (6) | 0.825 (15) | 0.158 (2) | 0.075 (3) | 0.27 (2) |
| H55 | 0.2775 | 0.8534 | 0.1437 | 0.089* | 0.27 (2) |
| C56 | 0.464 (5) | 0.834 (8) | 0.2235 (18) | 0.060 (3) | 0.27 (2) |
| H56 | 0.3532 | 0.8701 | 0.2531 | 0.072* | 0.27 (2) |
| O54 | 0.548 (7) | 0.751 (7) | 0.0468 (16) | 0.104 (4) | 0.27 (2) |
| C57 | 0.351 (8) | 0.814 (6) | 0.018 (2) | 0.101 (4) | 0.27 (2) |
| H57A | 0.2346 | 0.7622 | 0.0438 | 0.152* | 0.27 (2) |
| H57B | 0.3518 | 0.7814 | −0.0267 | 0.152* | 0.27 (2) |
| H57C | 0.3326 | 0.9432 | 0.0182 | 0.152* | 0.27 (2) |
| C31 | 0.8074 (6) | 0.7372 (4) | 0.69495 (18) | 0.0470 (9) | |
| C32 | 0.6605 (7) | 0.6665 (5) | 0.7412 (2) | 0.0704 (11) | |
| H32 | 0.5407 | 0.6164 | 0.7267 | 0.084* | |
| C33 | 0.6886 (8) | 0.6688 (5) | 0.8091 (2) | 0.0834 (13) | |
| H33 | 0.5883 | 0.6212 | 0.8400 | 0.100* | |
| C34 | 0.8662 (9) | 0.7424 (6) | 0.8301 (2) | 0.0770 (13) | |
| Cl34 | 0.8970 (3) | 0.74735 (19) | 0.91487 (5) | 0.1383 (7) | |
| C35 | 1.0144 (7) | 0.8114 (5) | 0.7851 (2) | 0.0695 (11) | |
| H35 | 1.1350 | 0.8601 | 0.7997 | 0.083* | |
| C36 | 0.9845 (6) | 0.8084 (4) | 0.71778 (17) | 0.0543 (10) | |
| H36 | 1.0861 | 0.8555 | 0.6872 | 0.065* | |
| C37 | 0.7721 (7) | 0.7351 (5) | 0.6222 (2) | 0.0581 (11) | |
| O31 | 0.9006 (5) | 0.8125 (3) | 0.58079 (12) | 0.0697 (8) | |
| O32 | 0.6183 (5) | 0.6568 (4) | 0.60573 (15) | 0.1085 (11) | |
| O41 | 0.7230 (5) | 0.3744 (3) | 0.46334 (13) | 0.0683 (8) | |
| H41 | 0.614 (7) | 0.363 (5) | 0.4360 (19) | 0.102* | |
| H42 | 0.846 (7) | 0.315 (5) | 0.4434 (19) | 0.102* |