x | y | z | Uiso*/Ueq | ||
Br1 | 0.26262 (5) | 0.44009 (6) | 0.82641 (7) | 0.0611 (3) | |
N1 | 0.18896 (19) | 0.0693 (3) | 0.8527 (4) | 0.0237 (8) | |
N2 | 0.28839 (18) | 0.1536 (3) | 0.8601 (4) | 0.0199 (8) | |
C1 | 0.1919 (2) | 0.0981 (4) | 0.6940 (5) | 0.0246 (10) | |
H1A | 0.1486 | 0.1310 | 0.6561 | 0.030* | |
H1B | 0.1990 | 0.0429 | 0.6306 | 0.030* | |
C2 | 0.2573 (2) | 0.1665 (3) | 0.7014 (5) | 0.0233 (9) | |
H2A | 0.2908 | 0.1477 | 0.6302 | 0.028* | |
H2B | 0.2427 | 0.2325 | 0.6820 | 0.028* | |
C3 | 0.2464 (2) | 0.0999 (4) | 0.9361 (5) | 0.0228 (9) | |
H3 | 0.2565 | 0.0844 | 1.0420 | 0.027* | |
C4 | 0.3567 (2) | 0.1972 (3) | 0.9213 (5) | 0.0238 (9) | |
H4A | 0.3690 | 0.1732 | 1.0225 | 0.029* | |
H4B | 0.3508 | 0.2662 | 0.9277 | 0.029* | |
C5 | 0.4179 (2) | 0.1750 (3) | 0.8235 (5) | 0.0227 (9) | |
C6 | 0.4328 (2) | 0.0805 (3) | 0.7758 (5) | 0.0219 (9) | |
C7 | 0.4901 (3) | 0.0680 (4) | 0.6813 (6) | 0.0299 (11) | |
H7 | 0.5011 | 0.0042 | 0.6464 | 0.036* | |
C8 | 0.5299 (3) | 0.1449 (5) | 0.6396 (6) | 0.0355 (12) | |
H8 | 0.5685 | 0.1346 | 0.5761 | 0.043* | |
C9 | 0.5154 (3) | 0.2370 (4) | 0.6871 (6) | 0.0343 (12) | |
H9 | 0.5437 | 0.2907 | 0.6574 | 0.041* | |
C10 | 0.4585 (2) | 0.2522 (4) | 0.7797 (6) | 0.0277 (10) | |
H10 | 0.4480 | 0.3166 | 0.8125 | 0.033* | |
C11 | 0.3903 (2) | −0.0055 (3) | 0.8174 (5) | 0.0214 (9) | |
C12 | 0.3899 (3) | −0.0353 (4) | 0.9702 (6) | 0.0289 (11) | |
H12 | 0.4185 | −0.0014 | 1.0490 | 0.035* | |
C13 | 0.3481 (3) | −0.1133 (4) | 1.0064 (6) | 0.0340 (11) | |
H13 | 0.3475 | −0.1326 | 1.1108 | 0.041* | |
C14 | 0.3074 (3) | −0.1638 (4) | 0.8945 (7) | 0.0368 (12) | |
H14 | 0.2792 | −0.2185 | 0.9211 | 0.044* | |
C15 | 0.3072 (3) | −0.1356 (4) | 0.7439 (6) | 0.0345 (11) | |
H15 | 0.2786 | −0.1704 | 0.6660 | 0.041* | |
C16 | 0.3487 (2) | −0.0567 (3) | 0.7052 (5) | 0.0247 (10) | |
H16 | 0.3485 | −0.0375 | 0.6005 | 0.030* | |
C17 | 0.1316 (2) | 0.0098 (4) | 0.9081 (6) | 0.0260 (10) | |
H17A | 0.1407 | 0.0013 | 1.0162 | 0.031* | |
H17B | 0.1319 | −0.0530 | 0.8614 | 0.031* | |
C18 | 0.0574 (2) | 0.0560 (3) | 0.8730 (5) | 0.0220 (9) | |
C19 | 0.0392 (2) | 0.1386 (3) | 0.9524 (6) | 0.0254 (10) | |
C20 | −0.0292 (3) | 0.1791 (4) | 0.9211 (6) | 0.0308 (11) | |
H20 | −0.0419 | 0.2359 | 0.9756 | 0.037* | |
C21 | −0.0789 (2) | 0.1391 (4) | 0.8132 (6) | 0.0326 (11) | |
C22 | −0.0600 (3) | 0.0574 (4) | 0.7337 (6) | 0.0303 (11) | |
H22 | −0.0941 | 0.0300 | 0.6574 | 0.036* | |
C23 | 0.0079 (2) | 0.0142 (4) | 0.7626 (5) | 0.0256 (10) | |
C24 | 0.0914 (3) | 0.1861 (4) | 1.0706 (7) | 0.0422 (13) | |
H24A | 0.1256 | 0.2240 | 1.0207 | 0.063* | |
H24B | 0.1164 | 0.1371 | 1.1320 | 0.063* | |
H24C | 0.0655 | 0.2275 | 1.1341 | 0.063* | |
C25 | −0.1526 (3) | 0.1846 (5) | 0.7800 (9) | 0.0527 (17) | |
H25A | −0.1505 | 0.2329 | 0.7022 | 0.079* | |
H25B | −0.1671 | 0.2143 | 0.8709 | 0.079* | |
H25C | −0.1868 | 0.1355 | 0.7460 | 0.079* | |
C26 | 0.0244 (3) | −0.0751 (4) | 0.6756 (7) | 0.0387 (12) | |
H26A | −0.0163 | −0.0912 | 0.6056 | 0.058* | |
H26B | 0.0344 | −0.1279 | 0.7452 | 0.058* | |
H26C | 0.0656 | −0.0635 | 0.6201 | 0.058* |