x | y | z | Uiso*/Ueq | ||
O1A | 0.40917 (16) | 0.60365 (5) | 0.14873 (4) | 0.0254 (2) | |
O2A | 0.40976 (16) | 0.67847 (5) | −0.02578 (4) | 0.0247 (2) | |
O3A | 0.40376 (15) | 0.79917 (5) | 0.00793 (4) | 0.0184 (2) | |
N1A | 0.40541 (17) | 0.74634 (6) | 0.17034 (4) | 0.0154 (2) | |
N2A | 0.40625 (16) | 0.75908 (6) | 0.11429 (4) | 0.0148 (2) | |
C1A | 0.4144 (2) | 0.77921 (8) | 0.27072 (5) | 0.0181 (3) | |
C2A | 0.4216 (2) | 0.83300 (8) | 0.31550 (6) | 0.0225 (3) | |
H2AA | 0.4252 | 0.8166 | 0.3541 | 0.027* | |
C3A | 0.4235 (2) | 0.91073 (8) | 0.30312 (6) | 0.0236 (3) | |
H3AA | 0.4306 | 0.9463 | 0.3333 | 0.028* | |
C4A | 0.4149 (2) | 0.93537 (8) | 0.24572 (6) | 0.0200 (3) | |
H4AA | 0.4145 | 0.9878 | 0.2381 | 0.024* | |
C5A | 0.40668 (19) | 0.88417 (8) | 0.19881 (5) | 0.0160 (3) | |
C6A | 0.40846 (19) | 0.80554 (8) | 0.21245 (5) | 0.0154 (3) | |
C7A | 0.4061 (2) | 0.70016 (7) | 0.07753 (5) | 0.0150 (3) | |
C8A | 0.4068 (2) | 0.61935 (8) | 0.09568 (6) | 0.0182 (3) | |
C9A | 0.4072 (2) | 0.55506 (8) | 0.05250 (6) | 0.0255 (3) | |
H9AA | 0.4085 | 0.5069 | 0.0729 | 0.038* | |
H9AB | 0.5218 | 0.5588 | 0.0288 | 0.038* | |
H9AC | 0.2915 | 0.5582 | 0.0281 | 0.038* | |
C10A | 0.4071 (2) | 0.72277 (8) | 0.01496 (5) | 0.0155 (3) | |
C11A | 0.4007 (2) | 0.82543 (8) | −0.05216 (5) | 0.0175 (3) | |
H11A | 0.2858 | 0.8056 | −0.0727 | 0.021* | |
H11B | 0.5172 | 0.8080 | −0.0721 | 0.021* | |
C12A | 0.3949 (2) | 0.91184 (8) | −0.05037 (6) | 0.0216 (3) | |
H12A | 0.3835 | 0.9315 | −0.0894 | 0.032* | |
H12B | 0.5136 | 0.9308 | −0.0323 | 0.032* | |
H12C | 0.2840 | 0.9283 | −0.0282 | 0.032* | |
C13A | 0.4136 (2) | 0.69449 (8) | 0.28431 (6) | 0.0241 (3) | |
H13A | 0.4161 | 0.6872 | 0.3258 | 0.036* | |
H13B | 0.5272 | 0.6708 | 0.2678 | 0.036* | |
H13C | 0.2969 | 0.6715 | 0.2680 | 0.036* | |
C14A | 0.3951 (2) | 0.91598 (8) | 0.13753 (6) | 0.0201 (3) | |
H14A | 0.3896 | 0.9710 | 0.1391 | 0.030* | |
H14B | 0.2792 | 0.8968 | 0.1181 | 0.030* | |
H14C | 0.5092 | 0.9004 | 0.1165 | 0.030* | |
O1B | 0.09517 (17) | 0.08911 (5) | 0.43092 (4) | 0.0262 (2) | |
O2B | 0.09218 (17) | 0.21913 (6) | 0.27668 (4) | 0.0263 (2) | |
O3B | 0.08746 (15) | 0.32485 (5) | 0.33244 (4) | 0.0189 (2) | |
N1B | 0.09558 (17) | 0.22067 (7) | 0.47965 (4) | 0.0153 (2) | |
N2B | 0.09259 (16) | 0.25040 (6) | 0.42748 (4) | 0.0147 (2) | |
C1B | 0.0930 (2) | 0.22404 (8) | 0.58338 (5) | 0.0179 (3) | |
C2B | 0.0920 (2) | 0.26448 (8) | 0.63570 (6) | 0.0209 (3) | |
H2BA | 0.0895 | 0.2377 | 0.6708 | 0.025* | |
C3B | 0.0948 (2) | 0.34375 (8) | 0.63647 (6) | 0.0214 (3) | |
H3BA | 0.0938 | 0.3700 | 0.6718 | 0.026* | |
C4B | 0.0992 (2) | 0.38391 (8) | 0.58425 (6) | 0.0180 (3) | |
H4BA | 0.1014 | 0.4372 | 0.5853 | 0.022* | |
C5B | 0.10050 (19) | 0.34683 (7) | 0.53016 (5) | 0.0151 (3) | |
C6B | 0.09607 (19) | 0.26601 (7) | 0.53072 (5) | 0.0144 (3) | |
C7B | 0.0909 (2) | 0.20567 (7) | 0.38054 (5) | 0.0153 (3) | |
C8B | 0.0895 (2) | 0.12139 (8) | 0.38275 (6) | 0.0183 (3) | |
C9B | 0.0792 (2) | 0.07339 (8) | 0.32851 (6) | 0.0256 (3) | |
H9BA | 0.0734 | 0.0201 | 0.3390 | 0.038* | |
H9BB | 0.1938 | 0.0825 | 0.3056 | 0.038* | |
H9BC | −0.0362 | 0.0868 | 0.3062 | 0.038* | |
C10B | 0.0897 (2) | 0.24863 (8) | 0.32454 (5) | 0.0166 (3) | |
C11B | 0.0923 (2) | 0.37110 (8) | 0.27969 (5) | 0.0186 (3) | |
H11C | −0.0236 | 0.3615 | 0.2556 | 0.022* | |
H11D | 0.2077 | 0.3589 | 0.2573 | 0.022* | |
C12B | 0.0979 (2) | 0.45359 (8) | 0.29895 (6) | 0.0229 (3) | |
H12D | 0.1118 | 0.4862 | 0.2655 | 0.034* | |
H12E | 0.2073 | 0.4613 | 0.3252 | 0.034* | |
H12F | −0.0219 | 0.4660 | 0.3184 | 0.034* | |
C13B | 0.0906 (2) | 0.13761 (8) | 0.58360 (6) | 0.0260 (3) | |
H13D | 0.0922 | 0.1194 | 0.6231 | 0.039* | |
H13E | 0.2042 | 0.1187 | 0.5639 | 0.039* | |
H13F | −0.0261 | 0.1197 | 0.5639 | 0.039* | |
C14B | 0.1078 (2) | 0.39513 (8) | 0.47569 (6) | 0.0192 (3) | |
H14D | 0.1133 | 0.4484 | 0.4862 | 0.029* | |
H14E | −0.0076 | 0.3858 | 0.4522 | 0.029* | |
H14F | 0.2225 | 0.3820 | 0.4540 | 0.029* | |
H1NA | 0.403 (3) | 0.6967 (11) | 0.1816 (7) | 0.037 (5)* | |
H1NB | 0.099 (3) | 0.1685 (12) | 0.4821 (8) | 0.048 (6)* |