| x | y | z | Uiso*/Ueq | ||
| C11 | 0.6512 (5) | 0.7963 (4) | 0.58401 (18) | 0.0351 (10) | |
| H11A | 0.7574 | 0.8454 | 0.5748 | 0.042* | |
| H11B | 0.6307 | 0.7656 | 0.6255 | 0.042* | |
| C12 | 0.5323 (5) | 0.7710 (3) | 0.53929 (17) | 0.0266 (9) | |
| H12 | 0.4266 | 0.7219 | 0.5490 | 0.032* | |
| C13 | 0.5611 (6) | 0.8182 (4) | 0.47352 (16) | 0.0254 (9) | |
| O13 | 0.7087 (4) | 0.8616 (2) | 0.45947 (10) | 0.0331 (6) | |
| N11 | 0.4267 (4) | 0.8008 (3) | 0.42980 (12) | 0.0235 (7) | |
| C14 | 0.2342 (4) | 0.8154 (3) | 0.44501 (15) | 0.0223 (9) | |
| C141 | 0.2071 (4) | 0.9268 (3) | 0.49667 (14) | 0.0264 (9) | |
| H14A | 0.2608 | 0.8915 | 0.5359 | 0.040* | |
| H14B | 0.0805 | 0.9421 | 0.5020 | 0.040* | |
| H14C | 0.2626 | 1.0182 | 0.4852 | 0.040* | |
| C142 | 0.1516 (4) | 0.6705 (4) | 0.46339 (15) | 0.0315 (10) | |
| H14D | 0.1660 | 0.6005 | 0.4296 | 0.047* | |
| H14E | 0.0256 | 0.6842 | 0.4707 | 0.047* | |
| H14F | 0.2104 | 0.6343 | 0.5016 | 0.047* | |
| C15 | 0.1346 (4) | 0.8760 (3) | 0.38813 (14) | 0.0215 (9) | |
| H15A | 0.1841 | 0.9718 | 0.3780 | 0.026* | |
| H15B | 0.0094 | 0.8899 | 0.3986 | 0.026* | |
| C16 | 0.1433 (4) | 0.7795 (3) | 0.33054 (15) | 0.0216 (9) | |
| H16 | 0.0558 | 0.6996 | 0.3349 | 0.026* | |
| N12 | 0.0923 (4) | 0.8644 (3) | 0.27579 (14) | 0.0248 (8) | |
| H12N | 0.091 (4) | 0.958 (4) | 0.2776 (15) | 0.030* | |
| C17 | 0.0539 (4) | 0.8041 (4) | 0.22070 (18) | 0.0244 (9) | |
| O17 | 0.0605 (3) | 0.6724 (3) | 0.21106 (10) | 0.0312 (6) | |
| C18 | 0.0062 (4) | 0.9074 (4) | 0.17059 (18) | 0.0293 (10) | |
| H18 | −0.0116 | 1.0059 | 0.1810 | 0.035* | |
| C19 | −0.0126 (4) | 0.8670 (4) | 0.11159 (19) | 0.0351 (10) | |
| H19A | 0.0048 | 0.7689 | 0.1004 | 0.042* | |
| H19B | −0.0434 | 0.9361 | 0.0804 | 0.042* | |
| C110 | 0.3267 (4) | 0.7126 (4) | 0.32590 (15) | 0.0255 (9) | |
| H11C | 0.3572 | 0.7099 | 0.2813 | 0.031* | |
| H11D | 0.3204 | 0.6114 | 0.3406 | 0.031* | |
| C111 | 0.4782 (4) | 0.7879 (4) | 0.36235 (15) | 0.0231 (9) | |
| C112 | 0.5237 (5) | 0.9342 (4) | 0.33346 (15) | 0.0338 (10) | |
| H11E | 0.4170 | 0.9936 | 0.3299 | 0.051* | |
| H11F | 0.5712 | 0.9190 | 0.2919 | 0.051* | |
| H11G | 0.6121 | 0.9833 | 0.3601 | 0.051* | |
| C113 | 0.6372 (4) | 0.6870 (4) | 0.35721 (15) | 0.0354 (10) | |
| H11H | 0.7445 | 0.7377 | 0.3713 | 0.053* | |
| H11I | 0.6489 | 0.6571 | 0.3136 | 0.053* | |
| H11J | 0.6199 | 0.6016 | 0.3834 | 0.053* | |
| C21 | 0.5528 (5) | 0.3323 (4) | −0.09531 (17) | 0.0352 (10) | |
| H21A | 0.6555 | 0.2736 | −0.0956 | 0.042* | |
| H21B | 0.4956 | 0.3596 | −0.1336 | 0.042* | |
| C22 | 0.4897 (4) | 0.3759 (4) | −0.04192 (17) | 0.0272 (9) | |
| H22 | 0.3870 | 0.4345 | −0.0420 | 0.033* | |
| C23 | 0.5771 (6) | 0.3345 (3) | 0.01908 (17) | 0.0268 (9) | |
| O23 | 0.7355 (4) | 0.3018 (3) | 0.01962 (10) | 0.0348 (6) | |
| N21 | 0.4829 (3) | 0.3447 (3) | 0.07266 (13) | 0.0230 (7) | |
| C24 | 0.5850 (4) | 0.3639 (4) | 0.13359 (15) | 0.0275 (9) | |
| C241 | 0.7226 (5) | 0.4842 (4) | 0.12734 (17) | 0.0388 (11) | |
| H24A | 0.8099 | 0.4554 | 0.0969 | 0.058* | |
| H24B | 0.7818 | 0.5010 | 0.1679 | 0.058* | |
| H24C | 0.6639 | 0.5731 | 0.1132 | 0.058* | |
| C242 | 0.6742 (5) | 0.2224 (4) | 0.15384 (16) | 0.0345 (10) | |
| H24D | 0.5852 | 0.1461 | 0.1564 | 0.052* | |
| H24E | 0.7326 | 0.2354 | 0.1949 | 0.052* | |
| H24F | 0.7620 | 0.1952 | 0.1232 | 0.052* | |
| C25 | 0.4583 (4) | 0.4172 (4) | 0.18298 (14) | 0.0258 (9) | |
| H25A | 0.5261 | 0.4365 | 0.2223 | 0.031* | |
| H25B | 0.4047 | 0.5093 | 0.1687 | 0.031* | |
| C26 | 0.3114 (4) | 0.3095 (4) | 0.19614 (15) | 0.0238 (9) | |
| H26 | 0.3634 | 0.2300 | 0.2223 | 0.029* | |
| N22 | 0.1734 (4) | 0.3780 (3) | 0.23152 (14) | 0.0229 (7) | |
| H22N | 0.146 (4) | 0.469 (4) | 0.2289 (14) | 0.028* | |
| C27 | 0.0742 (5) | 0.3013 (5) | 0.27007 (16) | 0.0239 (9) | |
| O27 | 0.1022 (3) | 0.1708 (3) | 0.28043 (10) | 0.0337 (7) | |
| C28 | −0.0730 (5) | 0.3785 (4) | 0.29870 (15) | 0.0259 (9) | |
| H28 | −0.0865 | 0.4792 | 0.2918 | 0.031* | |
| C29 | −0.1860 (5) | 0.3102 (4) | 0.33360 (16) | 0.0399 (10) | |
| H29A | −0.1736 | 0.2095 | 0.3407 | 0.048* | |
| H29B | −0.2802 | 0.3617 | 0.3517 | 0.048* | |
| C210 | 0.2424 (4) | 0.2433 (3) | 0.13444 (14) | 0.0267 (10) | |
| H21C | 0.2882 | 0.1435 | 0.1322 | 0.032* | |
| H21D | 0.1124 | 0.2365 | 0.1364 | 0.032* | |
| C211 | 0.2858 (4) | 0.3195 (3) | 0.07325 (15) | 0.0246 (9) | |
| C212 | 0.1822 (4) | 0.4611 (3) | 0.06547 (15) | 0.0289 (9) | |
| H21E | 0.1859 | 0.5143 | 0.1050 | 0.043* | |
| H21F | 0.0593 | 0.4395 | 0.0535 | 0.043* | |
| H21G | 0.2353 | 0.5200 | 0.0329 | 0.043* | |
| C213 | 0.2268 (5) | 0.2124 (4) | 0.02233 (15) | 0.0297 (9) | |
| H21H | 0.2345 | 0.2584 | −0.0187 | 0.044* | |
| H21I | 0.1047 | 0.1829 | 0.0291 | 0.044* | |
| H21J | 0.3036 | 0.1273 | 0.0241 | 0.044* |