| x | y | z | Uiso*/Ueq | ||
| C11 | 0.97782 (9) | 0.4587 (2) | 0.14742 (9) | 0.0288 (4) | |
| H11 | 0.9766 | 0.4313 | 0.1922 | 0.035* | |
| C12 | 0.94763 (9) | 0.3117 (2) | 0.10526 (9) | 0.0285 (4) | |
| H12 | 0.9474 | 0.3357 | 0.0598 | 0.034* | |
| C136 | 1.08085 (10) | 0.4753 (2) | 0.09490 (10) | 0.0355 (5) | |
| H136 | 1.0511 | 0.4353 | 0.0561 | 0.043* | |
| C131 | 1.05405 (9) | 0.4968 (2) | 0.14811 (9) | 0.0293 (4) | |
| C132 | 1.09818 (10) | 0.5576 (3) | 0.20416 (10) | 0.0377 (5) | |
| H132 | 1.0805 | 0.5740 | 0.2408 | 0.045* | |
| C133 | 1.16781 (11) | 0.5945 (3) | 0.20699 (11) | 0.0462 (6) | |
| H133 | 1.1975 | 0.6370 | 0.2454 | 0.055* | |
| C135 | 1.15052 (11) | 0.5120 (3) | 0.09818 (11) | 0.0432 (5) | |
| H135 | 1.1683 | 0.4972 | 0.0616 | 0.052* | |
| C134 | 1.19419 (11) | 0.5697 (3) | 0.15430 (11) | 0.0478 (6) | |
| H134 | 1.2423 | 0.5924 | 0.1567 | 0.057* | |
| C18 | 0.99255 (9) | 0.1608 (2) | 0.12819 (9) | 0.0302 (4) | |
| C15 | 0.87274 (9) | 0.2760 (2) | 0.10988 (9) | 0.0301 (4) | |
| C16 | 0.75841 (10) | 0.2018 (3) | 0.05069 (10) | 0.0478 (6) | |
| H16A | 0.7385 | 0.2926 | 0.0710 | 0.057* | |
| H16B | 0.7540 | 0.0989 | 0.0737 | 0.057* | |
| C19 | 1.04535 (12) | −0.0718 (3) | 0.09243 (11) | 0.0462 (6) | |
| H19A | 1.0208 | −0.1668 | 0.0681 | 0.055* | |
| H19B | 1.0561 | −0.0982 | 0.1386 | 0.055* | |
| C20 | 1.11176 (11) | −0.0376 (3) | 0.07335 (11) | 0.0484 (6) | |
| H20A | 1.1007 | −0.0113 | 0.0276 | 0.073* | |
| H20B | 1.1422 | −0.1346 | 0.0818 | 0.073* | |
| H20C | 1.1361 | 0.0555 | 0.0981 | 0.073* | |
| C17 | 0.72063 (12) | 0.1870 (5) | −0.01707 (12) | 0.0850 (11) | |
| H17A | 0.7247 | 0.2901 | −0.0392 | 0.127* | |
| H17B | 0.6708 | 0.1635 | −0.0205 | 0.127* | |
| H17C | 0.7412 | 0.0976 | −0.0367 | 0.127* | |
| O13 | 1.01617 (7) | 0.12639 (17) | 0.18357 (7) | 0.0448 (4) | |
| O14 | 1.00073 (7) | 0.07390 (16) | 0.07883 (6) | 0.0390 (3) | |
| O12 | 0.83217 (6) | 0.23431 (18) | 0.05337 (6) | 0.0388 (3) | |
| O11 | 0.85427 (7) | 0.28256 (18) | 0.15869 (6) | 0.0420 (4) | |
| N11 | 0.93182 (8) | 0.60116 (18) | 0.12721 (7) | 0.0295 (4) | |
| C21 | 0.47116 (9) | 0.8377 (2) | 0.40329 (9) | 0.0294 (4) | |
| H21 | 0.4728 | 0.8760 | 0.4476 | 0.035* | |
| C22 | 0.43696 (9) | 0.9732 (2) | 0.35641 (9) | 0.0282 (4) | |
| H22 | 0.4362 | 0.9388 | 0.3118 | 0.034* | |
| C236 | 0.56098 (10) | 0.7580 (2) | 0.34270 (9) | 0.0357 (5) | |
| H236 | 0.5236 | 0.7390 | 0.3058 | 0.043* | |
| C231 | 0.54615 (9) | 0.8070 (2) | 0.39927 (8) | 0.0286 (4) | |
| C235 | 0.62987 (11) | 0.7365 (3) | 0.33975 (10) | 0.0422 (5) | |
| H235 | 0.6397 | 0.7029 | 0.3008 | 0.051* | |
| C232 | 0.60142 (10) | 0.8345 (3) | 0.45220 (10) | 0.0435 (5) | |
| H232 | 0.5920 | 0.8683 | 0.4913 | 0.052* | |
| C233 | 0.67022 (11) | 0.8134 (3) | 0.44898 (12) | 0.0556 (6) | |
| H233 | 0.7077 | 0.8335 | 0.4857 | 0.067* | |
| C234 | 0.68458 (11) | 0.7637 (3) | 0.39325 (11) | 0.0504 (6) | |
| H234 | 0.7319 | 0.7480 | 0.3913 | 0.060* | |
| O22 | 0.32221 (6) | 1.05521 (18) | 0.30375 (6) | 0.0379 (3) | |
| O23 | 0.50629 (7) | 1.17430 (17) | 0.42706 (6) | 0.0383 (3) | |
| O24 | 0.48859 (7) | 1.20201 (17) | 0.32046 (6) | 0.0374 (3) | |
| O21 | 0.34248 (7) | 1.00089 (19) | 0.40842 (6) | 0.0428 (4) | |
| C25 | 0.36234 (10) | 1.0097 (2) | 0.36044 (9) | 0.0303 (4) | |
| C26 | 0.24856 (10) | 1.0901 (3) | 0.30130 (10) | 0.0483 (6) | |
| H26A | 0.2450 | 1.1902 | 0.3262 | 0.058* | |
| H26B | 0.2274 | 0.9975 | 0.3195 | 0.058* | |
| C27 | 0.21148 (12) | 1.1144 (4) | 0.23293 (11) | 0.0702 (8) | |
| H27A | 0.2300 | 1.2124 | 0.2166 | 0.105* | |
| H27B | 0.1609 | 1.1282 | 0.2289 | 0.105* | |
| H27C | 0.2190 | 1.0184 | 0.2081 | 0.105* | |
| C28 | 0.48128 (9) | 1.1279 (2) | 0.37332 (9) | 0.0285 (4) | |
| C29 | 0.53627 (11) | 1.3421 (3) | 0.32954 (10) | 0.0439 (5) | |
| H29A | 0.5384 | 1.3949 | 0.3713 | 0.053* | |
| H29B | 0.5190 | 1.4239 | 0.2953 | 0.053* | |
| C30 | 0.60821 (11) | 1.2832 (3) | 0.32758 (11) | 0.0526 (6) | |
| H30A | 0.6245 | 1.2005 | 0.3610 | 0.079* | |
| H30B | 0.6410 | 1.3760 | 0.3349 | 0.079* | |
| H30C | 0.6060 | 1.2348 | 0.2856 | 0.079* | |
| N21 | 0.42781 (8) | 0.68893 (19) | 0.39088 (7) | 0.0323 (4) | |
| N12 | 0.90130 (9) | 0.6301 (2) | 0.06472 (8) | 0.0402 (4) | |
| N22 | 0.39520 (10) | 0.6437 (2) | 0.33069 (8) | 0.0469 (5) | |
| C141 | 0.91609 (10) | 0.7177 (2) | 0.16551 (10) | 0.0350 (5) | |
| H141 | 0.9323 | 0.7224 | 0.2108 | 0.042* | |
| C241 | 0.41790 (11) | 0.5804 (3) | 0.43464 (11) | 0.0412 (5) | |
| H241 | 0.4364 | 0.5869 | 0.4797 | 0.049* | |
| C142 | 0.87256 (10) | 0.8278 (3) | 0.12717 (10) | 0.0394 (5) | |
| H142 | 0.8520 | 0.9236 | 0.1398 | 0.047* | |
| C143 | 0.86510 (10) | 0.7683 (3) | 0.06560 (11) | 0.0431 (5) | |
| H143 | 0.8374 | 0.8202 | 0.0283 | 0.052* | |
| C242 | 0.37550 (11) | 0.4572 (3) | 0.40125 (12) | 0.0480 (6) | |
| H242 | 0.3586 | 0.3625 | 0.4183 | 0.058* | |
| C243 | 0.36321 (12) | 0.5025 (3) | 0.33775 (12) | 0.0487 (6) | |
| H243 | 0.3354 | 0.4407 | 0.3032 | 0.058* |