x | y | z | Uiso*/Ueq | ||
O1 | 0.70895 (5) | 0.49566 (11) | 0.41410 (3) | 0.01881 (15) | |
O2 | 0.42098 (5) | 0.04434 (11) | 0.39657 (4) | 0.02165 (16) | |
O3 | 0.26668 (5) | 0.18561 (11) | 0.31384 (3) | 0.02019 (15) | |
O4 | 0.42341 (4) | 0.74216 (11) | 0.27339 (3) | 0.01861 (15) | |
O5 | −0.12257 (5) | 0.49357 (12) | 0.12202 (4) | 0.02212 (16) | |
C1 | 0.74810 (9) | 0.50860 (18) | 0.53739 (5) | 0.0300 (2) | |
H1A | 0.7776 | 0.6578 | 0.5344 | 0.045* | |
H1B | 0.7814 | 0.4307 | 0.5784 | 0.045* | |
H1C | 0.6784 | 0.5257 | 0.5401 | 0.045* | |
C2 | 0.86499 (7) | 0.3562 (2) | 0.46408 (6) | 0.0312 (2) | |
H2A | 0.8685 | 0.2740 | 0.4217 | 0.047* | |
H2B | 0.9035 | 0.2764 | 0.5028 | 0.047* | |
H2C | 0.8915 | 0.5086 | 0.4611 | 0.047* | |
C3 | 0.75883 (6) | 0.37155 (15) | 0.47438 (4) | 0.01759 (17) | |
C4 | 0.71488 (7) | 0.14234 (16) | 0.47920 (5) | 0.0231 (2) | |
H4 | 0.7539 | 0.0268 | 0.5033 | 0.028* | |
C5 | 0.62256 (7) | 0.09525 (16) | 0.45064 (5) | 0.02201 (19) | |
H5 | 0.5948 | −0.0474 | 0.4580 | 0.026* | |
C6 | 0.56482 (6) | 0.26353 (14) | 0.40815 (4) | 0.01600 (17) | |
C7 | 0.46669 (6) | 0.23138 (14) | 0.37950 (4) | 0.01593 (17) | |
C8 | 0.41581 (6) | 0.38972 (14) | 0.33266 (4) | 0.01501 (16) | |
C9 | 0.31511 (6) | 0.35590 (14) | 0.30076 (4) | 0.01544 (16) | |
C10 | 0.27298 (6) | 0.53058 (15) | 0.25305 (4) | 0.01599 (16) | |
C11 | 0.32922 (6) | 0.71046 (16) | 0.24342 (4) | 0.01798 (17) | |
H11 | 0.3000 | 0.8244 | 0.2130 | 0.022* | |
C12 | 0.46784 (6) | 0.58219 (14) | 0.31783 (4) | 0.01550 (17) | |
C13 | 0.56476 (6) | 0.62234 (15) | 0.34640 (4) | 0.01663 (17) | |
H13 | 0.5977 | 0.7550 | 0.3357 | 0.020* | |
C14 | 0.61209 (6) | 0.46139 (15) | 0.39122 (4) | 0.01554 (16) | |
C15 | 0.16979 (6) | 0.52188 (15) | 0.21756 (4) | 0.01598 (17) | |
C16 | 0.13347 (6) | 0.33720 (15) | 0.17706 (4) | 0.01859 (18) | |
H16 | 0.1757 | 0.2145 | 0.1715 | 0.022* | |
C17 | 0.03611 (7) | 0.33194 (16) | 0.14484 (5) | 0.01923 (18) | |
H17 | 0.0121 | 0.2060 | 0.1174 | 0.023* | |
C18 | −0.02636 (6) | 0.51134 (15) | 0.15274 (4) | 0.01714 (17) | |
C19 | 0.00911 (6) | 0.69858 (15) | 0.19145 (5) | 0.01829 (17) | |
H19 | −0.0328 | 0.8227 | 0.1959 | 0.022* | |
C20 | 0.10686 (6) | 0.70239 (15) | 0.22366 (4) | 0.01783 (17) | |
H20 | 0.1311 | 0.8300 | 0.2502 | 0.021* | |
H2O | 0.3584 (15) | 0.054 (3) | 0.3729 (10) | 0.057 (5)* | |
H5O | −0.1591 (13) | 0.580 (3) | 0.1428 (9) | 0.046 (4)* |