x | y | z | Uiso*/Ueq | ||
Cl1 | 0.07819 (8) | 0.35536 (5) | 0.25360 (3) | 0.02058 (15) | |
Cl2 | 0.30441 (7) | 0.39346 (5) | 0.73387 (3) | 0.01894 (15) | |
O1A | 0.0035 (2) | 0.11592 (14) | 0.36708 (11) | 0.0185 (3) | |
H1A | −0.0101 | 0.0550 | 0.4048 | 0.022* | |
O2A | 0.1030 (2) | 0.13961 (14) | 0.57058 (11) | 0.0198 (3) | |
O3A | 0.3781 (2) | 0.63101 (14) | 0.62265 (11) | 0.0168 (3) | |
H3A | 0.3800 | 0.6958 | 0.5885 | 0.020* | |
O4A | 0.2633 (2) | 0.61192 (14) | 0.41806 (11) | 0.0174 (3) | |
C1A | 0.1342 (3) | 0.3619 (2) | 0.38385 (15) | 0.0142 (4) | |
C2A | 0.0914 (3) | 0.2440 (2) | 0.42497 (15) | 0.0149 (4) | |
C3A | 0.1454 (3) | 0.25105 (19) | 0.53885 (15) | 0.0142 (4) | |
C4A | 0.2436 (3) | 0.3875 (2) | 0.60388 (14) | 0.0139 (4) | |
C5A | 0.2870 (3) | 0.50807 (19) | 0.56472 (15) | 0.0134 (4) | |
C6A | 0.2301 (3) | 0.50147 (19) | 0.45017 (15) | 0.0132 (4) | |
O1B | 0.5433 (2) | 1.13507 (14) | 0.43096 (11) | 0.0189 (3) | |
C1B | 0.4590 (3) | 1.03933 (19) | 0.35294 (15) | 0.0147 (4) | |
N2B | 0.3806 (3) | 0.90640 (16) | 0.35775 (12) | 0.0158 (3) | |
H2BA | 0.3923 | 0.8731 | 0.4149 | 0.019* | |
C3B | 0.2729 (3) | 0.8193 (2) | 0.26005 (14) | 0.0163 (4) | |
H3BA | 0.1226 | 0.8081 | 0.2654 | 0.020* | |
H3BB | 0.3141 | 0.7220 | 0.2424 | 0.020* | |
C4B | 0.3395 (3) | 0.90694 (19) | 0.17620 (14) | 0.0155 (4) | |
C5B | 0.1561 (3) | 0.9111 (2) | 0.10248 (16) | 0.0214 (4) | |
H5BA | 0.0461 | 0.9484 | 0.1448 | 0.026* | |
H5BB | 0.1986 | 0.9785 | 0.0568 | 0.026* | |
C6B | 0.0727 (4) | 0.7610 (2) | 0.03391 (17) | 0.0288 (5) | |
H6BA | 0.0190 | 0.6956 | 0.0791 | 0.035* | |
H6BB | −0.0418 | 0.7686 | −0.0143 | 0.035* | |
C7B | 0.2397 (4) | 0.6977 (3) | −0.02991 (17) | 0.0320 (5) | |
H7BA | 0.2827 | 0.7577 | −0.0805 | 0.038* | |
H7BB | 0.1841 | 0.5986 | −0.0705 | 0.038* | |
C8B | 0.4253 (4) | 0.6919 (2) | 0.04056 (17) | 0.0278 (5) | |
H8BA | 0.5350 | 0.6579 | −0.0036 | 0.033* | |
H8BB | 0.3866 | 0.6216 | 0.0847 | 0.033* | |
C9B | 0.5062 (3) | 0.8409 (2) | 0.11141 (16) | 0.0198 (4) | |
H9BA | 0.5625 | 0.9073 | 0.0674 | 0.024* | |
H9BB | 0.6193 | 0.8318 | 0.1598 | 0.024* | |
C10B | 0.4297 (3) | 1.0593 (2) | 0.24256 (15) | 0.0175 (4) | |
H10A | 0.5621 | 1.0955 | 0.2170 | 0.021* | |
H10B | 0.3340 | 1.1288 | 0.2394 | 0.021* |