x | y | z | Uiso*/Ueq | ||
S1A | 0.37972 (11) | 0.52517 (4) | 0.22349 (11) | 0.0182 (3) | |
O1A | 0.4951 (3) | 0.55663 (9) | 0.2732 (3) | 0.0189 (7) | |
O2A | 0.3525 (3) | 0.49236 (9) | 0.3284 (3) | 0.0162 (7) | |
O3A | 0.2535 (3) | 0.54799 (8) | 0.2091 (3) | 0.0228 (7) | |
O4A | 0.4438 (3) | 0.50234 (10) | 0.1291 (3) | 0.0219 (7) | |
Cl1A | 0.32327 (13) | 0.81401 (4) | 0.83893 (12) | 0.0332 (3) | |
Cl2A | 0.34106 (12) | 0.39176 (4) | 0.28495 (11) | 0.0249 (3) | |
Cl3A | 0.55811 (11) | 0.39177 (4) | 0.46162 (11) | 0.0250 (3) | |
Cl4A | 0.28608 (11) | 0.42787 (4) | 0.51617 (10) | 0.0251 (3) | |
C1A | 0.4100 (4) | 0.66199 (14) | 0.5036 (4) | 0.0185 (10) | |
C2A | 0.4593 (5) | 0.66887 (14) | 0.3888 (4) | 0.0253 (10) | |
H2A | 0.4777 | 0.6981 | 0.3627 | 0.030* | |
C3A | 0.4817 (4) | 0.63383 (14) | 0.3129 (4) | 0.0255 (11) | |
H3A | 0.5129 | 0.6390 | 0.2346 | 0.031* | |
C4A | 0.4583 (4) | 0.59162 (14) | 0.3517 (4) | 0.0169 (10) | |
C5A | 0.4137 (4) | 0.58287 (15) | 0.4644 (4) | 0.0192 (10) | |
H5A | 0.4002 | 0.5534 | 0.4905 | 0.023* | |
C6A | 0.3889 (4) | 0.61848 (14) | 0.5396 (4) | 0.0203 (11) | |
H6A | 0.3567 | 0.6129 | 0.6174 | 0.024* | |
C7A | 0.4706 (4) | 0.46577 (13) | 0.3666 (4) | 0.0171 (10) | |
H7A1 | 0.5192 | 0.4804 | 0.4329 | 0.021* | |
H7A2 | 0.5371 | 0.4619 | 0.3008 | 0.021* | |
C8A | 0.4136 (4) | 0.42113 (14) | 0.4058 (4) | 0.0174 (10) | |
C1'A | 0.3849 (4) | 0.69949 (14) | 0.5865 (4) | 0.0202 (10) | |
C2'A | 0.3782 (4) | 0.69245 (14) | 0.7090 (4) | 0.0229 (10) | |
H2'A | 0.3882 | 0.6634 | 0.7393 | 0.028* | |
C3'A | 0.3573 (5) | 0.72738 (14) | 0.7862 (4) | 0.0278 (11) | |
H3'A | 0.3519 | 0.7224 | 0.8689 | 0.033* | |
C4'A | 0.3444 (5) | 0.76930 (14) | 0.7414 (4) | 0.0215 (11) | |
C5'A | 0.3477 (4) | 0.77735 (13) | 0.6205 (4) | 0.0265 (11) | |
H5'A | 0.3351 | 0.8064 | 0.5905 | 0.032* | |
C6'A | 0.3696 (5) | 0.74235 (14) | 0.5456 (4) | 0.0259 (11) | |
H6'A | 0.3744 | 0.7477 | 0.4631 | 0.031* | |
S1B | 0.36151 (11) | 0.02678 (3) | 0.20279 (10) | 0.0170 (2) | |
O1B | 0.4725 (3) | 0.06109 (9) | 0.1597 (3) | 0.0197 (7) | |
O2B | 0.3431 (3) | −0.00442 (9) | 0.0931 (3) | 0.0180 (7) | |
O3B | 0.2310 (3) | 0.04755 (8) | 0.2178 (3) | 0.0214 (7) | |
O4B | 0.4277 (3) | 0.00352 (10) | 0.2956 (3) | 0.0210 (7) | |
Cl1B | 0.29897 (13) | 0.31088 (4) | −0.42521 (12) | 0.0308 (3) | |
Cl2B | 0.30154 (11) | −0.06864 (4) | −0.10670 (11) | 0.0226 (3) | |
Cl3B | 0.55924 (11) | −0.10661 (4) | −0.02190 (12) | 0.0258 (3) | |
Cl4B | 0.31521 (12) | −0.10380 (4) | 0.12863 (11) | 0.0249 (3) | |
C1B | 0.3812 (5) | 0.16175 (14) | −0.0805 (4) | 0.0198 (10) | |
C2B | 0.4206 (4) | 0.12024 (14) | −0.1204 (4) | 0.0201 (10) | |
H2B | 0.4293 | 0.1149 | −0.2027 | 0.024* | |
C3B | 0.4471 (4) | 0.08652 (15) | −0.0409 (5) | 0.0223 (11) | |
H3B | 0.4745 | 0.0581 | −0.0680 | 0.027* | |
C4B | 0.4335 (4) | 0.09461 (14) | 0.0765 (5) | 0.0183 (10) | |
C5B | 0.3896 (4) | 0.13457 (13) | 0.1210 (4) | 0.0225 (10) | |
H5B | 0.3788 | 0.1390 | 0.2035 | 0.027* | |
C6B | 0.3617 (5) | 0.16827 (13) | 0.0406 (4) | 0.0218 (10) | |
H6B | 0.3291 | 0.1960 | 0.0684 | 0.026* | |
C7B | 0.4627 (4) | −0.03186 (14) | 0.0616 (4) | 0.0182 (10) | |
H7B1 | 0.5231 | −0.0362 | 0.1313 | 0.022* | |
H7B2 | 0.5177 | −0.0173 | −0.0011 | 0.022* | |
C8B | 0.4097 (4) | −0.07557 (14) | 0.0186 (4) | 0.0171 (10) | |
C1'B | 0.3608 (4) | 0.19884 (14) | −0.1657 (4) | 0.0189 (10) | |
C2'B | 0.2482 (5) | 0.22865 (12) | −0.1553 (4) | 0.0239 (10) | |
H2'B | 0.1834 | 0.2250 | −0.0928 | 0.029* | |
C3'B | 0.2307 (5) | 0.26276 (13) | −0.2336 (4) | 0.0236 (10) | |
H3'B | 0.1553 | 0.2827 | −0.2245 | 0.028* | |
C4'B | 0.3228 (5) | 0.26804 (14) | −0.3252 (4) | 0.0226 (11) | |
C5'B | 0.4350 (5) | 0.23942 (14) | −0.3388 (4) | 0.0247 (11) | |
H5'B | 0.4992 | 0.2435 | −0.4016 | 0.030* | |
C6'B | 0.4515 (5) | 0.20517 (14) | −0.2599 (4) | 0.0243 (10) | |
H6'B | 0.5270 | 0.1853 | −0.2700 | 0.029* |