| x | y | z | Uiso*/Ueq | ||
| C1 | 0.62591 (17) | 0.45488 (15) | 0.12493 (9) | 0.0203 (4) | |
| C2 | 0.59743 (18) | 0.55211 (16) | 0.09532 (9) | 0.0229 (4) | |
| H32 | 0.6114 | 0.6207 | 0.1110 | 0.027* | |
| C3 | 0.54693 (19) | 0.52918 (16) | 0.04083 (10) | 0.0239 (4) | |
| H33 | 0.5204 | 0.5793 | 0.0117 | 0.029* | |
| C4 | 0.54015 (17) | 0.41647 (15) | 0.03442 (9) | 0.0204 (4) | |
| C5 | 0.48857 (17) | 0.35700 (16) | −0.01260 (9) | 0.0209 (4) | |
| C6 | 0.45205 (17) | 0.25105 (16) | −0.00211 (9) | 0.0196 (4) | |
| C7 | 0.35626 (19) | 0.19968 (16) | −0.03491 (9) | 0.0227 (4) | |
| H7 | 0.3092 | 0.2299 | −0.0662 | 0.027* | |
| C8 | 0.34703 (18) | 0.10171 (16) | −0.01265 (9) | 0.0228 (4) | |
| H8 | 0.2923 | 0.0493 | −0.0251 | 0.027* | |
| C9 | 0.43661 (17) | 0.09110 (15) | 0.03413 (9) | 0.0197 (4) | |
| C10 | 0.45654 (18) | −0.00410 (16) | 0.06508 (9) | 0.0212 (4) | |
| C11 | 0.52777 (18) | −0.01752 (16) | 0.11669 (9) | 0.0229 (4) | |
| C12 | 0.5508 (2) | −0.11397 (17) | 0.14810 (10) | 0.0289 (5) | |
| H14 | 0.5230 | −0.1817 | 0.1366 | 0.035* | |
| C13 | 0.6196 (2) | −0.09202 (17) | 0.19738 (11) | 0.0286 (5) | |
| H15 | 0.6477 | −0.1415 | 0.2264 | 0.034* | |
| C14 | 0.64198 (18) | 0.01871 (16) | 0.19762 (9) | 0.0220 (4) | |
| C15 | 0.71165 (17) | 0.07601 (16) | 0.23872 (9) | 0.0213 (4) | |
| C16 | 0.73131 (18) | 0.18453 (16) | 0.23489 (9) | 0.0220 (4) | |
| C17 | 0.8031 (2) | 0.24329 (18) | 0.27767 (9) | 0.0269 (4) | |
| H17 | 0.8470 | 0.2152 | 0.3108 | 0.032* | |
| C18 | 0.7955 (2) | 0.34552 (17) | 0.26138 (10) | 0.0265 (4) | |
| H16 | 0.8332 | 0.4034 | 0.2807 | 0.032* | |
| C19 | 0.71826 (18) | 0.34990 (17) | 0.20853 (9) | 0.0222 (4) | |
| C20 | 0.68693 (17) | 0.44495 (16) | 0.17978 (9) | 0.0207 (4) | |
| C51 | 0.4682 (2) | 0.40954 (17) | −0.07592 (10) | 0.0258 (4) | |
| C52 | 0.5728 (3) | 0.4822 (2) | −0.09285 (11) | 0.0416 (6) | |
| H26 | 0.5619 | 0.5091 | −0.1343 | 0.062* | |
| H28 | 0.6466 | 0.4422 | −0.0907 | 0.062* | |
| H27 | 0.5762 | 0.5415 | −0.0643 | 0.062* | |
| C53 | 0.3523 (2) | 0.4725 (2) | −0.07555 (12) | 0.0379 (6) | |
| H25 | 0.3423 | 0.5081 | −0.1148 | 0.057* | |
| H23 | 0.3547 | 0.5251 | −0.0429 | 0.057* | |
| H24 | 0.2859 | 0.4245 | −0.0687 | 0.057* | |
| C54 | 0.4670 (2) | 0.32888 (19) | −0.12892 (10) | 0.0328 (5) | |
| H30 | 0.3922 | 0.2902 | −0.1286 | 0.049* | |
| H29 | 0.5325 | 0.2793 | −0.1240 | 0.049* | |
| H31 | 0.4754 | 0.3662 | −0.1677 | 0.049* | |
| C101 | 0.39426 (18) | −0.10025 (16) | 0.04186 (10) | 0.0237 (4) | |
| C102 | 0.3099 (2) | −0.15159 (18) | 0.07717 (11) | 0.0309 (5) | |
| H11 | 0.2940 | −0.1273 | 0.1173 | 0.037* | |
| C103 | 0.2487 (2) | −0.2378 (2) | 0.05445 (12) | 0.0376 (5) | |
| H12 | 0.1914 | −0.2718 | 0.0792 | 0.045* | |
| C104 | 0.2698 (2) | −0.27463 (18) | −0.00350 (12) | 0.0355 (5) | |
| H2 | 0.2257 | −0.3321 | −0.0194 | 0.043* | |
| C105 | 0.3566 (2) | −0.22658 (19) | −0.03835 (12) | 0.0349 (5) | |
| H10 | 0.3742 | −0.2533 | −0.0777 | 0.042* | |
| C106 | 0.4181 (2) | −0.13967 (18) | −0.01629 (11) | 0.0305 (5) | |
| H9 | 0.4765 | −0.1070 | −0.0409 | 0.037* | |
| C151 | 0.76452 (18) | 0.01846 (16) | 0.29167 (9) | 0.0224 (4) | |
| C152 | 0.8858 (2) | 0.00258 (18) | 0.29672 (11) | 0.0296 (5) | |
| H22 | 0.9363 | 0.0245 | 0.2646 | 0.035* | |
| C153 | 0.9336 (2) | −0.04490 (17) | 0.34815 (11) | 0.0308 (5) | |
| H21 | 1.0165 | −0.0550 | 0.3509 | 0.037* | |
| C154 | 0.8620 (2) | −0.07733 (18) | 0.39504 (10) | 0.0303 (5) | |
| H20 | 0.8952 | −0.1086 | 0.4304 | 0.036* | |
| C155 | 0.7411 (2) | −0.0641 (3) | 0.39028 (11) | 0.0439 (7) | |
| H19 | 0.6910 | −0.0871 | 0.4223 | 0.053* | |
| C156 | 0.6928 (2) | −0.0172 (2) | 0.33863 (10) | 0.0376 (6) | |
| H18 | 0.6097 | −0.0095 | 0.3355 | 0.045* | |
| C201 | 0.72236 (19) | 0.54413 (16) | 0.21163 (10) | 0.0240 (4) | |
| C202 | 0.6685 (2) | 0.56983 (18) | 0.26648 (10) | 0.0315 (5) | |
| H4 | 0.6079 | 0.5260 | 0.2823 | 0.038* | |
| C203 | 0.7030 (3) | 0.65957 (19) | 0.29837 (11) | 0.0376 (6) | |
| H5 | 0.6658 | 0.6771 | 0.3358 | 0.045* | |
| C204 | 0.7912 (3) | 0.72280 (18) | 0.27563 (12) | 0.0394 (6) | |
| H1 | 0.8155 | 0.7834 | 0.2977 | 0.047* | |
| C205 | 0.8445 (2) | 0.69838 (19) | 0.22084 (13) | 0.0379 (6) | |
| H34 | 0.9050 | 0.7425 | 0.2052 | 0.045* | |
| C206 | 0.8097 (2) | 0.60957 (18) | 0.18865 (11) | 0.0309 (5) | |
| H3 | 0.8459 | 0.5935 | 0.1507 | 0.037* | |
| N1 | 0.58622 (15) | 0.37541 (13) | 0.08755 (7) | 0.0195 (3) | |
| H1A | 0.5897 | 0.3078 | 0.0963 | 0.023* | |
| N2 | 0.49590 (15) | 0.18454 (13) | 0.04146 (8) | 0.0194 (3) | |
| N3 | 0.58505 (15) | 0.06048 (13) | 0.14814 (7) | 0.0206 (3) | |
| H3A | 0.5852 | 0.1276 | 0.1380 | 0.025* | |
| N4 | 0.68278 (15) | 0.25104 (13) | 0.19218 (7) | 0.0207 (3) |