x | y | z | Uiso*/Ueq | ||
Cl1 | 0.13738 (5) | 0.08560 (2) | 0.42268 (6) | 0.05068 (14) | |
S2 | 0.57871 (5) | 0.21143 (2) | 0.26622 (7) | 0.04747 (14) | |
O3 | −0.15176 (14) | 0.05681 (6) | 0.56505 (18) | 0.0472 (3) | |
N4 | 0.36705 (14) | 0.12789 (5) | 0.06943 (17) | 0.0345 (3) | |
O5 | 0.1477 (2) | 0.20574 (6) | 0.1828 (3) | 0.0718 (4) | |
H5 | 0.1668 | 0.1773 | 0.2603 | 0.108* | |
O6 | 0.45778 (19) | −0.14042 (6) | 0.3012 (2) | 0.0634 (4) | |
C7 | 0.34801 (17) | −0.05387 (6) | 0.1321 (2) | 0.0342 (3) | |
O8 | 0.24519 (18) | −0.14988 (6) | 0.0528 (2) | 0.0679 (4) | |
N9 | 0.56755 (14) | 0.08753 (5) | 0.29958 (17) | 0.0314 (2) | |
H9 | 0.6563 | 0.0838 | 0.3931 | 0.038* | |
C10 | 0.33709 (16) | 0.06625 (6) | 0.06760 (19) | 0.0313 (3) | |
C11 | 0.50505 (17) | 0.13941 (6) | 0.2131 (2) | 0.0333 (3) | |
N12 | 0.35085 (17) | −0.11931 (6) | 0.1646 (2) | 0.0430 (3) | |
C13 | 0.46514 (15) | 0.04077 (6) | 0.21301 (19) | 0.0288 (3) | |
C14 | 0.1141 (2) | 0.18374 (9) | −0.0101 (3) | 0.0561 (5) | |
H14A | 0.0477 | 0.2127 | −0.1014 | 0.067* | |
H14B | 0.0548 | 0.1463 | −0.0229 | 0.067* | |
C15 | 0.21856 (18) | −0.02957 (7) | −0.0142 (2) | 0.0395 (3) | |
H15 | 0.1372 | −0.0546 | −0.0881 | 0.047* | |
C16 | 0.47534 (16) | −0.02074 (6) | 0.2500 (2) | 0.0310 (3) | |
H16 | 0.5606 | −0.0383 | 0.3459 | 0.037* | |
C17 | 0.26321 (19) | 0.17270 (8) | −0.0631 (2) | 0.0443 (4) | |
H17A | 0.2347 | 0.1583 | −0.1977 | 0.053* | |
H17B | 0.3207 | 0.2104 | −0.0550 | 0.053* | |
C18 | 0.21161 (17) | 0.03179 (7) | −0.0491 (2) | 0.0390 (3) | |
H18 | 0.1269 | 0.0493 | −0.1461 | 0.047* | |
C19 | 0.7761 (2) | 0.19682 (8) | 0.4278 (3) | 0.0560 (5) | |
H19A | 0.7703 | 0.1756 | 0.5421 | 0.084* | |
H19B | 0.8311 | 0.2344 | 0.4673 | 0.084* | |
H19C | 0.8327 | 0.1727 | 0.3606 | 0.084* | |
H3B | −0.076 (2) | 0.0647 (10) | 0.524 (3) | 0.060 (6)* | |
H3A | −0.152 (3) | 0.0212 (7) | 0.573 (4) | 0.070 (8)* |