| x | y | z | Uiso*/Ueq | ||
| N1 | 0.09178 (18) | 0.5134 (3) | 0.75088 (16) | 0.0456 (10) | |
| N2 | 0.16453 (19) | 1.0602 (3) | 0.98602 (16) | 0.0473 (10) | |
| O1 | 0.18197 (15) | 0.3410 (2) | 0.65385 (12) | 0.0514 (9) | |
| O2 | 0.21163 (16) | 0.1364 (2) | 0.67521 (14) | 0.0556 (9) | |
| O3 | 0.20521 (18) | 0.0660 (3) | 0.77778 (15) | 0.0695 (11) | |
| O4 | 0.03160 (18) | 0.9210 (3) | 0.71702 (15) | 0.0705 (11) | |
| H4 | −0.0089 | 0.9295 | 0.7151 | 0.106* | |
| O5 | 0.05416 (18) | 0.9042 (3) | 0.89798 (14) | 0.0650 (10) | |
| O6 | 0.01757 (18) | 0.6985 (3) | 0.91633 (14) | 0.0644 (10) | |
| O7 | 0.03635 (17) | 0.6176 (2) | 1.01429 (15) | 0.0601 (10) | |
| O8 | 0.20925 (18) | 1.4749 (3) | 0.99430 (17) | 0.0764 (12) | |
| H8 | 0.2482 | 1.4885 | 0.9871 | 0.115* | |
| C1 | 0.1457 (2) | 0.4734 (4) | 0.73373 (18) | 0.0447 (12) | |
| H1 | 0.1741 | 0.5109 | 0.7114 | 0.054* | |
| C2 | 0.1638 (2) | 0.3693 (4) | 0.74853 (18) | 0.0397 (11) | |
| C3 | 0.1825 (2) | 0.3028 (4) | 0.70673 (18) | 0.0394 (11) | |
| C4 | 0.1949 (2) | 0.2018 (4) | 0.71691 (19) | 0.0456 (12) | |
| C5 | 0.1922 (2) | 0.1671 (4) | 0.7710 (2) | 0.0484 (13) | |
| C6 | 0.1770 (2) | 0.2326 (4) | 0.8130 (2) | 0.0564 (14) | |
| H6 | 0.1768 | 0.2089 | 0.8492 | 0.068* | |
| C7 | 0.1621 (2) | 0.3331 (4) | 0.80274 (19) | 0.0498 (13) | |
| C8 | 0.2416 (3) | 0.3325 (5) | 0.6226 (2) | 0.0737 (17) | |
| H8A | 0.2794 | 0.3402 | 0.6466 | 0.111* | |
| H8B | 0.2425 | 0.3843 | 0.5949 | 0.111* | |
| H8C | 0.2433 | 0.2672 | 0.6053 | 0.111* | |
| C9 | 0.1551 (3) | 0.0923 (5) | 0.6491 (3) | 0.0854 (19) | |
| H9A | 0.1323 | 0.0492 | 0.6748 | 0.128* | |
| H9B | 0.1693 | 0.0531 | 0.6179 | 0.128* | |
| H9C | 0.1255 | 0.1450 | 0.6370 | 0.128* | |
| C10 | 0.1876 (4) | 0.0206 (5) | 0.8287 (3) | 0.103 (2) | |
| H10A | 0.2147 | 0.0485 | 0.8576 | 0.155* | |
| H10B | 0.1947 | −0.0512 | 0.8266 | 0.155* | |
| H10C | 0.1414 | 0.0339 | 0.8364 | 0.155* | |
| C11 | 0.1440 (3) | 0.4002 (5) | 0.8507 (2) | 0.0784 (19) | |
| H11A | 0.0965 | 0.4002 | 0.8556 | 0.118* | |
| H11B | 0.1590 | 0.4680 | 0.8436 | 0.118* | |
| H11C | 0.1650 | 0.3753 | 0.8836 | 0.118* | |
| C12 | 0.0783 (2) | 0.6174 (4) | 0.73988 (19) | 0.0427 (12) | |
| C13 | 0.1269 (2) | 0.6905 (4) | 0.7358 (2) | 0.0564 (14) | |
| H13 | 0.1716 | 0.6720 | 0.7382 | 0.068* | |
| C14 | 0.1104 (3) | 0.7909 (4) | 0.7282 (2) | 0.0598 (15) | |
| H14 | 0.1441 | 0.8392 | 0.7259 | 0.072* | |
| C15 | 0.0449 (3) | 0.8208 (4) | 0.7239 (2) | 0.0525 (13) | |
| C16 | −0.0032 (2) | 0.7480 (4) | 0.7281 (2) | 0.0600 (15) | |
| H16 | −0.0479 | 0.7663 | 0.7253 | 0.072* | |
| C17 | 0.0131 (2) | 0.6478 (4) | 0.7362 (2) | 0.0565 (14) | |
| H17 | −0.0207 | 0.6000 | 0.7393 | 0.068* | |
| C18 | 0.1073 (2) | 1.0219 (4) | 0.97645 (19) | 0.0497 (13) | |
| H18 | 0.0744 | 1.0626 | 0.9611 | 0.060* | |
| C19 | 0.0916 (2) | 0.9151 (3) | 0.98894 (19) | 0.0431 (12) | |
| C20 | 0.0615 (2) | 0.8572 (4) | 0.94810 (19) | 0.0437 (12) | |
| C21 | 0.0456 (2) | 0.7570 (4) | 0.9569 (2) | 0.0441 (12) | |
| C22 | 0.0562 (2) | 0.7160 (4) | 1.0086 (2) | 0.0455 (12) | |
| C23 | 0.0853 (2) | 0.7717 (4) | 1.0497 (2) | 0.0499 (13) | |
| H23 | 0.0921 | 0.7426 | 1.0842 | 0.060* | |
| C24 | 0.1049 (2) | 0.8722 (4) | 1.0404 (2) | 0.0472 (12) | |
| C25 | −0.0055 (3) | 0.8951 (6) | 0.8685 (3) | 0.103 (2) | |
| H25A | −0.0030 | 0.8376 | 0.8444 | 0.154* | |
| H25B | −0.0126 | 0.9553 | 0.8471 | 0.154* | |
| H25C | −0.0419 | 0.8864 | 0.8938 | 0.154* | |
| C26 | 0.0659 (3) | 0.6435 (5) | 0.8855 (3) | 0.100 (2) | |
| H26A | 0.0944 | 0.6900 | 0.8663 | 0.150* | |
| H26B | 0.0437 | 0.6005 | 0.8593 | 0.150* | |
| H26C | 0.0921 | 0.6027 | 0.9100 | 0.150* | |
| C27 | 0.0461 (3) | 0.5706 (4) | 1.0661 (2) | 0.0809 (19) | |
| H27A | 0.0929 | 0.5695 | 1.0747 | 0.121* | |
| H27B | 0.0294 | 0.5025 | 1.0648 | 0.121* | |
| H27C | 0.0226 | 0.6079 | 1.0940 | 0.121* | |
| C28 | 0.1402 (3) | 0.9258 (4) | 1.0866 (2) | 0.0735 (17) | |
| H28A | 0.1876 | 0.9187 | 1.0820 | 0.110* | |
| H28B | 0.1270 | 0.8966 | 1.1212 | 0.110* | |
| H28C | 0.1286 | 0.9963 | 1.0861 | 0.110* | |
| C29 | 0.1736 (2) | 1.1670 (3) | 0.98294 (18) | 0.0427 (12) | |
| C30 | 0.2359 (2) | 1.2045 (4) | 0.9702 (2) | 0.0481 (13) | |
| H30 | 0.2698 | 1.1602 | 0.9601 | 0.058* | |
| C31 | 0.2483 (2) | 1.3071 (4) | 0.9724 (2) | 0.0507 (13) | |
| H31 | 0.2901 | 1.3317 | 0.9625 | 0.061* | |
| C32 | 0.1995 (2) | 1.3735 (4) | 0.9891 (2) | 0.0481 (12) | |
| C33 | 0.1365 (2) | 1.3370 (4) | 1.0002 (2) | 0.0570 (14) | |
| H33 | 0.1025 | 1.3815 | 1.0096 | 0.068* | |
| C34 | 0.1242 (2) | 1.2354 (4) | 0.9973 (2) | 0.0526 (13) | |
| H34 | 0.0816 | 1.2116 | 1.0052 | 0.063* |