x | y | z | Uiso*/Ueq | Occ. (<1) | |
C1 | 0.5519 (3) | 0.04441 (18) | 0.93627 (14) | 0.0459 (6) | |
H1 | 0.5224 | 0.0713 | 0.9829 | 0.055* | |
C2 | 0.5401 (3) | −0.04952 (19) | 0.94729 (17) | 0.0574 (7) | |
H2A | 0.4494 | −0.0626 | 0.9693 | 0.069* | |
H2B | 0.5451 | −0.0777 | 0.8994 | 0.069* | |
C3 | 0.6545 (3) | −0.08242 (19) | 0.99638 (17) | 0.0587 (7) | |
H3A | 0.6440 | −0.0598 | 1.0462 | 0.070* | |
H3B | 0.6503 | −0.1440 | 0.9990 | 0.070* | |
C4 | 0.7912 (3) | −0.05507 (17) | 0.96421 (14) | 0.0472 (6) | |
C5 | 0.8106 (3) | 0.03991 (16) | 0.96718 (13) | 0.0417 (6) | |
H5 | 0.8054 | 0.0615 | 1.0182 | 0.050* | |
C6 | 0.9497 (3) | 0.06134 (17) | 0.93102 (14) | 0.0457 (6) | |
H6A | 1.0101 | 0.0117 | 0.9287 | 0.055* | |
H6B | 0.9979 | 0.1059 | 0.9583 | 0.055* | |
C7 | 0.9109 (3) | 0.09122 (16) | 0.85379 (13) | 0.0443 (6) | |
H7 | 0.9740 | 0.0659 | 0.8168 | 0.053* | |
C8 | 0.9157 (3) | 0.18622 (16) | 0.84910 (14) | 0.0445 (6) | |
C9 | 0.8267 (3) | 0.22508 (16) | 0.91195 (13) | 0.0416 (6) | |
C10 | 0.6911 (3) | 0.17703 (16) | 0.92456 (12) | 0.0405 (6) | |
C11 | 0.6968 (3) | 0.07934 (16) | 0.91761 (13) | 0.0399 (5) | |
C12 | 0.5904 (3) | 0.22027 (18) | 0.87023 (15) | 0.0496 (6) | |
H12A | 0.5568 | 0.1796 | 0.8338 | 0.060* | |
H12B | 0.5098 | 0.2431 | 0.8967 | 0.060* | |
C13 | 0.6700 (3) | 0.29100 (18) | 0.83222 (15) | 0.0527 (7) | |
H13 | 0.6084 | 0.3399 | 0.8230 | 0.063* | |
C14 | 0.7783 (3) | 0.31184 (17) | 0.88965 (15) | 0.0512 (7) | |
H14 | 0.7319 | 0.3389 | 0.9322 | 0.061* | |
C15 | 0.8737 (3) | 0.2179 (2) | 0.77238 (14) | 0.0565 (7) | |
H15A | 0.9459 | 0.2574 | 0.7560 | 0.068* | |
H15B | 0.8767 | 0.1696 | 0.7389 | 0.068* | |
C16 | 0.7352 (4) | 0.2605 (2) | 0.76183 (15) | 0.0604 (8) | |
H16 | 0.6702 | 0.2225 | 0.7356 | 0.073* | |
C17 | 0.7620 (3) | 0.05823 (16) | 0.84348 (12) | 0.0415 (6) | |
H17 | 0.7146 | 0.0900 | 0.8039 | 0.050* | |
C18 | 0.8127 (3) | −0.08526 (17) | 0.88536 (14) | 0.0515 (7) | |
H18A | 0.9130 | −0.0893 | 0.8758 | 0.062* | |
H18B | 0.7734 | −0.1419 | 0.8806 | 0.062* | |
C19 | 0.9371 (3) | −0.08098 (19) | 1.07202 (15) | 0.0556 (7) | |
C20 | 0.3182 (3) | 0.0800 (3) | 0.9099 (2) | 0.0738 (10) | |
H20A | 0.2839 | 0.0276 | 0.9305 | 0.111* | |
H20B | 0.2567 | 0.0982 | 0.8706 | 0.111* | |
H20C | 0.3209 | 0.1227 | 0.9480 | 0.111* | |
C21 | 0.8619 (4) | 0.4468 (2) | 0.8583 (2) | 0.0807 (10) | |
H21A | 0.8080 | 0.4534 | 0.8135 | 0.121* | |
H21B | 0.9477 | 0.4788 | 0.8543 | 0.121* | |
H21C | 0.8081 | 0.4672 | 0.8999 | 0.121* | |
C22 | 0.7499 (12) | 0.3113 (7) | 0.6432 (4) | 0.114 (3) | 0.578 (12) |
H22A | 0.8162 | 0.2697 | 0.6260 | 0.170* | 0.578 (12) |
H22B | 0.7575 | 0.3617 | 0.6134 | 0.170* | 0.578 (12) |
H22C | 0.6561 | 0.2888 | 0.6393 | 0.170* | 0.578 (12) |
C22' | 0.6743 (13) | 0.3573 (9) | 0.6707 (7) | 0.104 (4) | 0.422 (12) |
H22D | 0.6386 | 0.3124 | 0.6398 | 0.155* | 0.422 (12) |
H22E | 0.7364 | 0.3927 | 0.6421 | 0.155* | 0.422 (12) |
H22F | 0.5972 | 0.3909 | 0.6890 | 0.155* | 0.422 (12) |
C23 | 0.7964 (4) | −0.0559 (2) | 0.75690 (15) | 0.0625 (8) | |
H23A | 0.8964 | −0.0683 | 0.7583 | 0.075* | |
H23B | 0.7822 | −0.0086 | 0.7230 | 0.075* | |
C24 | 0.7206 (6) | −0.1305 (2) | 0.7287 (2) | 0.0994 (14) | |
H24A | 0.7516 | −0.1803 | 0.7548 | 0.149* | |
H24B | 0.7394 | −0.1371 | 0.6765 | 0.149* | |
H24C | 0.6213 | −0.1229 | 0.7362 | 0.149* | |
C1' | 1.0692 (3) | −0.11619 (17) | 1.09396 (15) | 0.0525 (7) | |
C2' | 1.1153 (4) | −0.10849 (19) | 1.16724 (16) | 0.0600 (8) | |
C3' | 1.2446 (4) | −0.1426 (2) | 1.1845 (2) | 0.0732 (10) | |
H3' | 1.2769 | −0.1389 | 1.2333 | 0.088* | |
C4' | 1.3246 (4) | −0.1804 (2) | 1.1341 (2) | 0.0786 (11) | |
H4' | 1.4116 | −0.2025 | 1.1480 | 0.094* | |
C5' | 1.2809 (4) | −0.1874 (2) | 1.0619 (2) | 0.0739 (9) | |
H5' | 1.3379 | −0.2134 | 1.0265 | 0.089* | |
C6' | 1.1544 (4) | −0.15597 (19) | 1.04293 (17) | 0.0624 (8) | |
H6' | 1.1236 | −0.1613 | 0.9940 | 0.075* | |
N1 | 1.0397 (4) | −0.0685 (2) | 1.21841 (14) | 0.0858 (10) | |
H1A | 1.0716 | −0.0636 | 1.2631 | 0.103* | |
H1B | 0.9588 | −0.0473 | 1.2070 | 0.103* | |
N2 | 0.7503 (2) | −0.03157 (13) | 0.82988 (10) | 0.0461 (5) | |
O1 | 0.8590 (3) | −0.04165 (18) | 1.11148 (11) | 0.0792 (7) | |
O2 | 0.9070 (2) | −0.09711 (12) | 1.00172 (10) | 0.0533 (5) | |
O3 | 0.64582 (19) | 0.19706 (12) | 0.99729 (9) | 0.0492 (4) | |
H3 | 0.7146 | 0.2082 | 1.0234 | 0.074* | |
O4 | 0.8988 (2) | 0.22811 (12) | 0.97916 (9) | 0.0493 (5) | |
H4 | 0.9790 | 0.2463 | 0.9721 | 0.074* | |
O5 | 1.05780 (19) | 0.20907 (13) | 0.86056 (11) | 0.0567 (5) | |
H5A | 1.0672 | 0.2605 | 0.8540 | 0.085* | |
O6 | 0.8938 (2) | 0.36055 (12) | 0.86885 (12) | 0.0613 (5) | |
O7 | 0.7770 (13) | 0.3303 (12) | 0.7134 (9) | 0.092 (3) | 0.578 (12) |
O7' | 0.7307 (16) | 0.3306 (16) | 0.7166 (13) | 0.084 (3) | 0.422 (12) |
O8 | 0.45273 (18) | 0.06771 (13) | 0.88177 (10) | 0.0525 (5) |