x | y | z | Uiso*/Ueq | ||
N1A | 0.0154 (3) | −0.1619 (2) | 0.82388 (19) | 0.0233 (5) | |
C1A | 0.1438 (3) | −0.2154 (3) | 0.7715 (2) | 0.0226 (6) | |
C2A | 0.1414 (4) | −0.3350 (3) | 0.7594 (2) | 0.0274 (7) | |
H2A | 0.0487 | −0.3822 | 0.7874 | 0.033* | |
C3A | 0.2724 (4) | −0.3839 (3) | 0.7072 (2) | 0.0308 (7) | |
H3A | 0.2693 | −0.4652 | 0.7000 | 0.037* | |
C4A | 0.4098 (4) | −0.3167 (3) | 0.6646 (2) | 0.0301 (7) | |
H4A | 0.4981 | −0.3506 | 0.6262 | 0.036* | |
C5A | 0.4164 (3) | −0.2011 (3) | 0.6785 (2) | 0.0260 (7) | |
H5A | 0.5103 | −0.1554 | 0.6508 | 0.031* | |
C6A | 0.2848 (3) | −0.1506 (3) | 0.7335 (2) | 0.0221 (6) | |
C7A | 0.2963 (3) | −0.0355 (3) | 0.7617 (2) | 0.0219 (6) | |
O1A | 0.4227 (2) | 0.0103 (2) | 0.75507 (16) | 0.0260 (5) | |
N2A | 0.1608 (3) | 0.0141 (2) | 0.80201 (19) | 0.0227 (5) | |
C8A | 0.0102 (3) | −0.0267 (3) | 0.7988 (2) | 0.0224 (6) | |
H8A | −0.0707 | −0.0030 | 0.8545 | 0.027* | |
C9A | −0.0345 (3) | 0.0361 (3) | 0.6958 (2) | 0.0198 (6) | |
C10A | 0.0667 (3) | 0.1068 (3) | 0.6088 (2) | 0.0222 (6) | |
H10A | 0.1705 | 0.1192 | 0.6113 | 0.027* | |
C11A | 0.0160 (3) | 0.1594 (3) | 0.5183 (2) | 0.0232 (6) | |
Br1A | 0.15542 (4) | 0.25729 (3) | 0.40004 (2) | 0.03233 (10) | |
C12A | −0.1353 (3) | 0.1454 (3) | 0.5130 (2) | 0.0246 (6) | |
H12A | −0.1687 | 0.1827 | 0.4507 | 0.029* | |
C13A | −0.2376 (3) | 0.0763 (3) | 0.5999 (2) | 0.0248 (6) | |
H13A | −0.3421 | 0.0664 | 0.5973 | 0.030* | |
C14A | −0.1883 (3) | 0.0214 (3) | 0.6905 (2) | 0.0212 (6) | |
O2A | −0.2832 (2) | −0.0477 (2) | 0.77902 (16) | 0.0265 (5) | |
N1B | 0.5589 (3) | 0.1904 (2) | 1.02282 (18) | 0.0235 (5) | |
C1B | 0.4498 (3) | 0.2837 (3) | 1.0340 (2) | 0.0215 (6) | |
C2B | 0.4523 (4) | 0.3566 (3) | 1.1007 (2) | 0.0272 (7) | |
H2B | 0.5320 | 0.3436 | 1.1381 | 0.033* | |
C3B | 0.3386 (4) | 0.4471 (3) | 1.1116 (2) | 0.0297 (7) | |
H3B | 0.3396 | 0.4949 | 1.1577 | 0.036* | |
C4B | 0.2227 (4) | 0.4691 (3) | 1.0563 (2) | 0.0306 (7) | |
H4B | 0.1478 | 0.5341 | 1.0620 | 0.037* | |
C5B | 0.2169 (3) | 0.3961 (3) | 0.9929 (2) | 0.0266 (7) | |
H5B | 0.1362 | 0.4095 | 0.9564 | 0.032* | |
C6B | 0.3289 (3) | 0.3025 (3) | 0.9820 (2) | 0.0209 (6) | |
C7B | 0.3173 (3) | 0.2169 (3) | 0.9224 (2) | 0.0224 (6) | |
O1B | 0.1980 (2) | 0.2107 (2) | 0.89065 (17) | 0.0307 (5) | |
N2B | 0.4387 (3) | 0.1394 (2) | 0.90652 (19) | 0.0224 (5) | |
C8B | 0.5894 (3) | 0.1544 (3) | 0.9271 (2) | 0.0217 (6) | |
H8B | 0.6427 | 0.0710 | 0.9396 | 0.026* | |
C9B | 0.6953 (3) | 0.2433 (3) | 0.8361 (2) | 0.0203 (6) | |
C10B | 0.6512 (3) | 0.3015 (3) | 0.7437 (2) | 0.0217 (6) | |
H10B | 0.5498 | 0.2894 | 0.7368 | 0.026* | |
C11B | 0.7546 (3) | 0.3770 (3) | 0.6619 (2) | 0.0246 (6) | |
Br1B | 0.69147 (4) | 0.45082 (3) | 0.53632 (2) | 0.03648 (11) | |
C12B | 0.9020 (4) | 0.3972 (3) | 0.6699 (2) | 0.0283 (7) | |
H12B | 0.9714 | 0.4501 | 0.6133 | 0.034* | |
C13B | 0.9479 (3) | 0.3395 (3) | 0.7613 (2) | 0.0258 (6) | |
H13B | 1.0494 | 0.3527 | 0.7675 | 0.031* | |
C14B | 0.8457 (3) | 0.2624 (3) | 0.8440 (2) | 0.0209 (6) | |
O2B | 0.8846 (2) | 0.2024 (2) | 0.93607 (16) | 0.0274 (5) | |
H1NA | −0.0747 | −0.1968 | 0.8334 | 0.040* | |
H1NB | 0.6366 | 0.1868 | 1.0581 | 0.040* | |
H2NA | 0.1709 | 0.0883 | 0.8199 | 0.040* | |
H2NB | 0.4285 | 0.0809 | 0.8750 | 0.040* | |
H2OA | −0.3770 | −0.0516 | 0.7751 | 0.040* | |
H2OB | 0.9813 | 0.2141 | 0.9279 | 0.040* |