| x | y | z | Uiso*/Ueq | ||
| Tm1 | 0.63601 (2) | −0.01205 (2) | 0.13511 (2) | 0.02731 (7) | |
| O1 | 0.3377 (4) | 0.0164 (3) | 0.2017 (2) | 0.0380 (7) | |
| O2 | 0.4938 (4) | −0.1008 (3) | 0.2892 (2) | 0.0458 (8) | |
| O3 | 0.6097 (4) | 0.1341 (3) | 0.2770 (2) | 0.0468 (8) | |
| O4 | 0.8365 (3) | 0.1015 (2) | 0.1382 (2) | 0.0351 (6) | |
| O5 | 0.5346 (4) | 0.1682 (3) | 0.0675 (3) | 0.0518 (9) | |
| O6 | 0.3957 (5) | 0.1706 (3) | −0.0479 (3) | 0.0601 (10) | |
| O7 | 0.8305 (4) | −0.1673 (3) | 0.1803 (3) | 0.0469 (8) | |
| H7A | 0.9297 (15) | −0.183 (4) | 0.164 (4) | 0.056* | |
| H7B | 0.801 (5) | −0.221 (3) | 0.221 (3) | 0.056* | |
| O8 | 0.8252 (4) | −0.0313 (3) | −0.0465 (2) | 0.0372 (7) | |
| H8A | 0.783 (5) | −0.034 (4) | −0.094 (3) | 0.045* | |
| H8B | 0.9240 (14) | −0.053 (4) | −0.077 (3) | 0.045* | |
| N1 | −0.1604 (7) | −0.2330 (6) | 0.5608 (4) | 0.0795 (16) | |
| H1A | −0.163 (7) | −0.258 (6) | 0.625 (2) | 0.095* | |
| H1B | −0.248 (4) | −0.193 (6) | 0.549 (5) | 0.095* | |
| N2 | 0.8267 (6) | 0.6323 (4) | 0.3384 (3) | 0.0520 (11) | |
| H2A | 0.922 (3) | 0.629 (5) | 0.340 (4) | 0.062* | |
| H2B | 0.753 (4) | 0.677 (4) | 0.393 (3) | 0.062* | |
| N3 | 0.1667 (6) | 0.7572 (3) | 0.1054 (4) | 0.0595 (12) | |
| H3A | 0.184 (7) | 0.781 (5) | 0.162 (3) | 0.071* | |
| H3B | 0.209 (6) | 0.792 (5) | 0.049 (2) | 0.071* | |
| C1 | 0.3548 (6) | −0.0615 (4) | 0.2755 (3) | 0.0342 (9) | |
| C2 | 0.2186 (6) | −0.1081 (4) | 0.3440 (3) | 0.0350 (9) | |
| C3 | 0.0591 (6) | −0.0550 (4) | 0.3473 (3) | 0.0407 (10) | |
| H3 | 0.0364 | 0.0097 | 0.3013 | 0.049* | |
| C4 | −0.0683 (6) | −0.0961 (5) | 0.4179 (4) | 0.0502 (12) | |
| H4 | −0.1752 | −0.0594 | 0.4191 | 0.060* | |
| C5 | −0.0343 (7) | −0.1938 (5) | 0.4876 (4) | 0.0576 (15) | |
| C6 | 0.1255 (7) | −0.2498 (5) | 0.4815 (4) | 0.0558 (13) | |
| H6 | 0.1497 | −0.3172 | 0.5248 | 0.067* | |
| C7 | 0.2475 (6) | −0.2070 (4) | 0.4126 (4) | 0.0474 (11) | |
| H7 | 0.3544 | −0.2449 | 0.4110 | 0.057* | |
| C8 | 0.7365 (5) | 0.1669 (4) | 0.2249 (3) | 0.0330 (9) | |
| C9 | 0.7643 (5) | 0.2844 (4) | 0.2605 (3) | 0.0315 (9) | |
| C10 | 0.9155 (5) | 0.3092 (4) | 0.2208 (3) | 0.0349 (9) | |
| H10 | 1.0038 | 0.2487 | 0.1744 | 0.042* | |
| C11 | 0.9373 (6) | 0.4220 (4) | 0.2489 (3) | 0.0370 (10) | |
| H11 | 1.0401 | 0.4360 | 0.2225 | 0.044* | |
| C12 | 0.8074 (6) | 0.5145 (4) | 0.3160 (3) | 0.0379 (10) | |
| C13 | 0.6544 (6) | 0.4907 (4) | 0.3559 (3) | 0.0421 (11) | |
| H13 | 0.5658 | 0.5524 | 0.4006 | 0.051* | |
| C14 | 0.6336 (6) | 0.3768 (4) | 0.3299 (3) | 0.0379 (10) | |
| H14 | 0.5318 | 0.3614 | 0.3588 | 0.046* | |
| C15 | 0.4332 (5) | 0.2238 (3) | 0.0213 (4) | 0.0347 (9) | |
| C16 | 0.3553 (5) | 0.3619 (3) | 0.0476 (3) | 0.0260 (8) | |
| C17 | 0.3834 (5) | 0.4241 (4) | 0.1289 (3) | 0.0359 (10) | |
| H17 | 0.4461 | 0.3781 | 0.1700 | 0.043* | |
| C18 | 0.3196 (6) | 0.5536 (4) | 0.1497 (4) | 0.0425 (11) | |
| H18 | 0.3377 | 0.5938 | 0.2056 | 0.051* | |
| C19 | 0.2295 (5) | 0.6232 (3) | 0.0884 (4) | 0.0377 (10) | |
| C20 | 0.1950 (6) | 0.5613 (4) | 0.0106 (4) | 0.0431 (11) | |
| H20 | 0.1283 | 0.6070 | −0.0280 | 0.052* | |
| C21 | 0.2592 (5) | 0.4313 (4) | −0.0104 (3) | 0.0372 (10) | |
| H21 | 0.2370 | 0.3908 | −0.0642 | 0.045* | |
| O9 | 0.4466 (6) | 0.1607 (6) | 0.5070 (4) | 0.0969 (15) | |
| H9A | 0.499 (8) | 0.146 (6) | 0.4401 (15) | 0.116* | |
| H9B | 0.491 (9) | 0.094 (4) | 0.532 (5) | 0.116* |