x | y | z | Uiso*/Ueq | ||
P1 | 0.02509 (4) | 0.14885 (4) | 0.16800 (3) | 0.02754 (12) | |
P2 | 0.60901 (4) | −0.02370 (5) | 0.25072 (3) | 0.02917 (13) | |
S1 | 0.01168 (5) | 0.17732 (6) | 0.26343 (3) | 0.04165 (15) | |
S2 | 0.15513 (4) | 0.02823 (5) | 0.16946 (3) | 0.03550 (14) | |
S3 | 0.16030 (4) | −0.35504 (4) | 0.03186 (3) | 0.03270 (13) | |
S4 | 0.57301 (6) | −0.06480 (7) | 0.33906 (3) | 0.05122 (17) | |
S5 | 0.46376 (4) | 0.01769 (5) | 0.17901 (3) | 0.03259 (13) | |
S6 | 0.48755 (4) | 0.34626 (5) | −0.00393 (3) | 0.03301 (13) | |
O1 | −0.07804 (11) | 0.09769 (14) | 0.11286 (7) | 0.0355 (3) | |
O2 | 0.04167 (15) | 0.26370 (13) | 0.12160 (8) | 0.0459 (4) | |
O3 | 0.31042 (11) | −0.17257 (13) | 0.05006 (8) | 0.0363 (3) | |
O4 | −0.05059 (11) | −0.37521 (12) | 0.03211 (8) | 0.0338 (3) | |
O5 | 0.69519 (11) | 0.08288 (13) | 0.25149 (7) | 0.0326 (3) | |
O6 | 0.67189 (12) | −0.12180 (13) | 0.21387 (8) | 0.0347 (3) | |
O7 | 0.35232 (12) | 0.15068 (14) | −0.01300 (8) | 0.0412 (4) | |
O8 | 0.67746 (11) | 0.41371 (13) | 0.07718 (8) | 0.0351 (3) | |
N1 | 0.13193 (12) | −0.12835 (14) | 0.05709 (8) | 0.0243 (3) | |
N2 | 0.02836 (13) | −0.18037 (14) | 0.05340 (9) | 0.0263 (3) | |
N3 | 0.51734 (13) | 0.14990 (15) | 0.06949 (9) | 0.0283 (4) | |
N4 | 0.60999 (13) | 0.22068 (15) | 0.09789 (8) | 0.0269 (3) | |
C1 | −0.14361 (19) | −0.0019 (2) | 0.13290 (14) | 0.0459 (6) | |
H1A | −0.2042 | −0.0227 | 0.0927 | 0.069* | |
H1B | −0.1742 | 0.0246 | 0.1730 | 0.069* | |
H1C | −0.0967 | −0.0748 | 0.1465 | 0.069* | |
C2 | 0.1050 (3) | 0.3680 (3) | 0.14990 (15) | 0.0700 (9) | |
H2A | 0.1047 | 0.4285 | 0.1122 | 0.105* | |
H2B | 0.1813 | 0.3423 | 0.1703 | 0.105* | |
H2C | 0.0731 | 0.4055 | 0.1869 | 0.105* | |
C3 | 0.14752 (16) | 0.00052 (17) | 0.07483 (10) | 0.0273 (4) | |
H3A | 0.0853 | 0.0487 | 0.0464 | 0.033* | |
H3B | 0.2167 | 0.0298 | 0.0626 | 0.033* | |
C4 | 0.21602 (15) | −0.20269 (17) | 0.04761 (10) | 0.0259 (4) | |
C5 | 0.03364 (15) | −0.29610 (17) | 0.04052 (10) | 0.0263 (4) | |
C6 | −0.15623 (17) | −0.31980 (19) | 0.03375 (14) | 0.0383 (5) | |
H6A | −0.2133 | −0.3842 | 0.0272 | 0.057* | |
H6B | −0.1755 | −0.2586 | −0.0043 | 0.057* | |
H6C | −0.1515 | −0.2791 | 0.0795 | 0.057* | |
C7 | 0.6764 (2) | 0.2031 (2) | 0.27938 (12) | 0.0426 (5) | |
H7A | 0.7376 | 0.2585 | 0.2760 | 0.064* | |
H7B | 0.6721 | 0.1949 | 0.3291 | 0.064* | |
H7C | 0.6069 | 0.2375 | 0.2520 | 0.064* | |
C8 | 0.6314 (2) | −0.2470 (2) | 0.20117 (15) | 0.0536 (7) | |
H8A | 0.6811 | −0.2940 | 0.1780 | 0.080* | |
H8B | 0.5570 | −0.2456 | 0.1705 | 0.080* | |
H8C | 0.6287 | −0.2864 | 0.2464 | 0.080* | |
C9 | 0.50949 (17) | 0.02671 (18) | 0.09544 (10) | 0.0291 (4) | |
H9A | 0.5829 | −0.0133 | 0.1020 | 0.035* | |
H9B | 0.4572 | −0.0210 | 0.0591 | 0.035* | |
C10 | 0.43898 (16) | 0.19916 (19) | 0.01633 (11) | 0.0305 (4) | |
C11 | 0.60347 (16) | 0.32287 (18) | 0.06415 (10) | 0.0275 (4) | |
C12 | 0.7657 (2) | 0.3958 (2) | 0.13932 (13) | 0.0494 (6) | |
H12A | 0.8163 | 0.4666 | 0.1448 | 0.074* | |
H12B | 0.8063 | 0.3199 | 0.1339 | 0.074* | |
H12C | 0.7342 | 0.3887 | 0.1813 | 0.074* |