x | y | z | Uiso*/Ueq | Occ. (<1) | |
O1 | 0.33862 (13) | 0.01201 (15) | 0.15684 (14) | 0.0917 (6) | |
O2 | 0.50534 (12) | −0.07176 (10) | 0.16753 (11) | 0.0597 (4) | |
O3 | 0.80150 (10) | 0.08444 (10) | 0.58574 (10) | 0.0539 (4) | |
O4 | 0.81559 (11) | −0.01782 (11) | 0.43654 (12) | 0.0630 (4) | |
N1 | 0.82662 (14) | 0.18151 (15) | 0.07048 (14) | 0.0616 (5) | |
N2 | 0.47955 (13) | 0.18372 (12) | 0.43985 (13) | 0.0472 (4) | |
H2N | 0.4391 (17) | 0.2279 (15) | 0.4751 (16) | 0.058 (6)* | |
C1 | 0.76016 (19) | 0.23648 (17) | 0.13643 (17) | 0.0626 (6) | |
H1 | 0.7595 | 0.3066 | 0.1272 | 0.075* | |
C2 | 0.69267 (17) | 0.19512 (14) | 0.21726 (16) | 0.0527 (5) | |
H2 | 0.6482 | 0.2374 | 0.2610 | 0.063* | |
C3 | 0.69017 (13) | 0.09216 (12) | 0.23420 (13) | 0.0376 (4) | |
C4 | 0.75744 (16) | 0.03451 (15) | 0.16496 (15) | 0.0525 (5) | |
H4 | 0.7586 | −0.0358 | 0.1717 | 0.063* | |
C5 | 0.82298 (17) | 0.08201 (18) | 0.08560 (17) | 0.0631 (6) | |
H5 | 0.8674 | 0.0415 | 0.0399 | 0.076* | |
C6 | 0.76250 (15) | 0.04661 (14) | 0.48574 (14) | 0.0431 (4) | |
C7 | 0.91311 (16) | 0.04589 (17) | 0.62964 (17) | 0.0601 (5) | |
H7A | 0.9739 | 0.0664 | 0.5806 | 0.072* | |
H7B | 0.9116 | −0.0277 | 0.6328 | 0.072* | |
C8 | 0.9350 (2) | 0.0879 (2) | 0.7438 (2) | 0.0949 (9) | |
H8A | 0.9386 | 0.1606 | 0.7394 | 0.142* | |
H8B | 1.0072 | 0.0622 | 0.7754 | 0.142* | |
H8C | 0.8734 | 0.0684 | 0.7911 | 0.142* | |
C9 | 0.43413 (16) | 0.00167 (16) | 0.20127 (15) | 0.0514 (5) | |
C10 | 0.4620 (2) | −0.13703 (19) | 0.0762 (2) | 0.0795 (7) | |
H10A | 0.4463 | −0.0974 | 0.0079 | 0.095* | |
H10B | 0.3905 | −0.1694 | 0.0967 | 0.095* | |
C11 | 0.5496 (3) | −0.2133 (3) | 0.0566 (3) | 0.1604 (18) | |
H11A | 0.6205 | −0.1805 | 0.0384 | 0.241* | |
H11B | 0.5236 | −0.2562 | −0.0053 | 0.241* | |
H11C | 0.5624 | −0.2536 | 0.1238 | 0.241* | |
C12 | 0.61631 (13) | 0.04467 (13) | 0.32414 (13) | 0.0373 (4) | |
H12 | 0.6308 | −0.0286 | 0.3252 | 0.045* | |
C13 | 0.48786 (14) | 0.06167 (13) | 0.29414 (14) | 0.0405 (4) | |
C14 | 0.42771 (14) | 0.13185 (13) | 0.34979 (14) | 0.0424 (4) | |
C15 | 0.58549 (14) | 0.15725 (13) | 0.49037 (14) | 0.0425 (4) | |
C16 | 0.65116 (13) | 0.08686 (12) | 0.44024 (13) | 0.0381 (4) | |
C17 | 0.61248 (18) | 0.21403 (17) | 0.59884 (16) | 0.0614 (6) | |
H17A | 0.6361 | 0.1669 | 0.6575 | 0.092* | 0.60 (2) |
H17B | 0.5447 | 0.2499 | 0.6205 | 0.092* | 0.60 (2) |
H17C | 0.6739 | 0.2615 | 0.5878 | 0.092* | 0.60 (2) |
H17D | 0.6004 | 0.2854 | 0.5864 | 0.092* | 0.40 (2) |
H17E | 0.6918 | 0.2023 | 0.6233 | 0.092* | 0.40 (2) |
H17F | 0.5625 | 0.1907 | 0.6561 | 0.092* | 0.40 (2) |
C18 | 0.30334 (15) | 0.16157 (17) | 0.32620 (17) | 0.0584 (5) | |
H18A | 0.2596 | 0.1466 | 0.3913 | 0.088* | 0.59 (2) |
H18B | 0.2721 | 0.1242 | 0.2620 | 0.088* | 0.59 (2) |
H18C | 0.2989 | 0.2330 | 0.3102 | 0.088* | 0.59 (2) |
H18D | 0.2941 | 0.1892 | 0.2511 | 0.088* | 0.41 (2) |
H18E | 0.2816 | 0.2116 | 0.3804 | 0.088* | 0.41 (2) |
H18F | 0.2548 | 0.1028 | 0.3321 | 0.088* | 0.41 (2) |