x | y | z | Uiso*/Ueq | ||
S1 | 0.24764 (3) | 0.72454 (8) | 0.12637 (3) | 0.01824 (13) | |
N1 | 0.52964 (10) | 1.0733 (3) | 0.14394 (8) | 0.0147 (3) | |
N2 | 0.42255 (10) | 1.0996 (3) | 0.17932 (8) | 0.0169 (3) | |
N3 | 0.47003 (10) | 0.7208 (3) | 0.06126 (8) | 0.0148 (3) | |
N4 | 0.32973 (10) | 0.5624 (3) | 0.05291 (8) | 0.0151 (3) | |
N5 | 0.39014 (11) | 0.3896 (3) | −0.01293 (9) | 0.0183 (3) | |
C1 | 0.70179 (12) | 0.7950 (3) | 0.20967 (10) | 0.0170 (4) | |
H1A | 0.6619 | 0.7724 | 0.2293 | 0.020* | |
C2 | 0.77591 (13) | 0.6376 (3) | 0.23027 (10) | 0.0200 (4) | |
H2A | 0.7865 | 0.5080 | 0.2642 | 0.024* | |
C3 | 0.83454 (13) | 0.6682 (4) | 0.20170 (10) | 0.0211 (4) | |
H3A | 0.8838 | 0.5570 | 0.2147 | 0.025* | |
C4 | 0.82082 (13) | 0.8621 (3) | 0.15408 (10) | 0.0210 (4) | |
H4A | 0.8617 | 0.8863 | 0.1355 | 0.025* | |
C5 | 0.74731 (12) | 1.0206 (3) | 0.13374 (10) | 0.0190 (4) | |
H5A | 0.7385 | 1.1538 | 0.1016 | 0.023* | |
C6 | 0.68604 (12) | 0.9858 (3) | 0.16023 (9) | 0.0154 (3) | |
C7 | 0.60378 (12) | 1.1554 (3) | 0.13203 (10) | 0.0176 (4) | |
H7A | 0.6271 | 1.3124 | 0.1581 | 0.021* | |
H7B | 0.5767 | 1.1826 | 0.0767 | 0.021* | |
C8 | 0.49754 (13) | 1.1938 (3) | 0.18504 (10) | 0.0165 (4) | |
H8A | 0.5274 | 1.3330 | 0.2149 | 0.020* | |
C9 | 0.46824 (11) | 0.8869 (3) | 0.10795 (9) | 0.0133 (3) | |
C10 | 0.39805 (12) | 0.5647 (3) | 0.03571 (9) | 0.0144 (3) | |
C11 | 0.33280 (12) | 0.7292 (3) | 0.10083 (9) | 0.0138 (3) | |
C12 | 0.40253 (12) | 0.9046 (3) | 0.13023 (9) | 0.0141 (3) | |
C13 | 0.19169 (13) | 0.4383 (3) | 0.08654 (10) | 0.0186 (4) | |
H13A | 0.2409 | 0.3215 | 0.0950 | 0.022* | |
H13B | 0.1636 | 0.3806 | 0.1160 | 0.022* | |
C14 | 0.11669 (12) | 0.4322 (3) | 0.00268 (10) | 0.0166 (4) | |
C15 | 0.10259 (13) | 0.6128 (3) | −0.04927 (10) | 0.0198 (4) | |
H15A | 0.1421 | 0.7504 | −0.0327 | 0.024* | |
C16 | 0.03108 (13) | 0.5934 (3) | −0.12532 (11) | 0.0221 (4) | |
H16A | 0.0219 | 0.7190 | −0.1601 | 0.027* | |
C17 | −0.02712 (13) | 0.3932 (3) | −0.15127 (11) | 0.0217 (4) | |
H17A | −0.0761 | 0.3812 | −0.2033 | 0.026* | |
C18 | −0.01235 (13) | 0.2113 (3) | −0.09980 (11) | 0.0217 (4) | |
H18A | −0.0512 | 0.0726 | −0.1168 | 0.026* | |
C19 | 0.05850 (13) | 0.2296 (3) | −0.02383 (11) | 0.0196 (4) | |
H19A | 0.0677 | 0.1032 | 0.0107 | 0.023* | |
H1N5 | 0.4310 (15) | 0.370 (4) | −0.0289 (12) | 0.030 (6)* | |
H2N5 | 0.3390 (15) | 0.304 (4) | −0.0358 (12) | 0.024 (6)* |