x | y | z | Uiso*/Ueq | ||
O1 | 0.24626 (15) | 0.50024 (12) | 0.49296 (13) | 0.0165 (3) | |
H1 | 0.268 (3) | 0.497 (2) | 0.569 (3) | 0.033 (7)* | |
O2 | 0.06839 (14) | 0.62132 (11) | 0.52267 (11) | 0.0136 (3) | |
O3 | 0.03989 (15) | 0.49267 (12) | 0.71017 (12) | 0.0160 (3) | |
H3 | 0.045 (3) | 0.538 (3) | 0.656 (3) | 0.043 (9)* | |
O4 | 0.28533 (14) | 0.46600 (12) | 0.72943 (11) | 0.0137 (3) | |
C1 | 0.2006 (2) | 0.60463 (17) | 0.47181 (17) | 0.0141 (4) | |
C2 | 0.1560 (2) | 0.62872 (17) | 0.34601 (17) | 0.0153 (4) | |
C3 | 0.2186 (2) | 0.59756 (17) | 0.25570 (17) | 0.0178 (4) | |
C4 | 0.1634 (3) | 0.6348 (2) | 0.13744 (18) | 0.0266 (5) | |
H4A | 0.0671 | 0.6656 | 0.1381 | 0.040* | |
H4B | 0.1584 | 0.5741 | 0.0846 | 0.040* | |
H4C | 0.2287 | 0.6890 | 0.1125 | 0.040* | |
C5 | 0.3508 (2) | 0.52777 (19) | 0.2618 (2) | 0.0231 (5) | |
H5A | 0.3878 | 0.5157 | 0.3421 | 0.035* | |
H5B | 0.4248 | 0.5631 | 0.2226 | 0.035* | |
H5C | 0.3257 | 0.4592 | 0.2248 | 0.035* | |
C6 | 0.0287 (2) | 0.70366 (17) | 0.34497 (17) | 0.0171 (4) | |
H6A | −0.0595 | 0.6710 | 0.3051 | 0.020* | |
H6B | 0.0476 | 0.7719 | 0.3070 | 0.020* | |
C7 | 0.0140 (2) | 0.72101 (17) | 0.47172 (17) | 0.0144 (4) | |
C8 | −0.1354 (2) | 0.74213 (18) | 0.50599 (18) | 0.0188 (4) | |
H8 | −0.1786 | 0.8026 | 0.4584 | 0.023* | |
C9 | −0.2388 (2) | 0.6479 (2) | 0.4898 (2) | 0.0252 (5) | |
H9A | −0.2524 | 0.6276 | 0.4089 | 0.038* | |
H9B | −0.3317 | 0.6681 | 0.5145 | 0.038* | |
H9C | −0.1987 | 0.5874 | 0.5356 | 0.038* | |
C10 | −0.1057 (2) | 0.7814 (2) | 0.62979 (19) | 0.0231 (5) | |
H10A | −0.0960 | 0.7204 | 0.6834 | 0.028* | |
H10B | −0.1851 | 0.8277 | 0.6495 | 0.028* | |
C11 | 0.0359 (2) | 0.84454 (19) | 0.63593 (19) | 0.0232 (5) | |
H11A | 0.1000 | 0.8254 | 0.7057 | 0.028* | |
H11B | 0.0168 | 0.9222 | 0.6371 | 0.028* | |
C12 | 0.1062 (2) | 0.81353 (17) | 0.52712 (17) | 0.0169 (4) | |
H12 | 0.0964 | 0.8756 | 0.4734 | 0.020* | |
C13 | 0.2640 (2) | 0.78423 (17) | 0.54836 (17) | 0.0165 (4) | |
C14 | 0.3074 (2) | 0.68708 (17) | 0.52234 (17) | 0.0153 (4) | |
H14 | 0.4067 | 0.6693 | 0.5357 | 0.018* | |
C15 | 0.3668 (2) | 0.86938 (19) | 0.5957 (2) | 0.0242 (5) | |
H15A | 0.4647 | 0.8402 | 0.6069 | 0.036* | |
H15B | 0.3395 | 0.8942 | 0.6692 | 0.036* | |
H15C | 0.3634 | 0.9293 | 0.5420 | 0.036* | |
C16 | 0.1638 (2) | 0.50276 (17) | 0.78584 (16) | 0.0139 (4) | |
C17 | 0.1685 (2) | 0.42847 (17) | 0.88859 (17) | 0.0151 (4) | |
C18 | 0.0631 (2) | 0.40510 (18) | 0.95131 (17) | 0.0185 (4) | |
C19 | 0.0876 (2) | 0.3318 (2) | 1.0536 (2) | 0.0269 (5) | |
H19A | 0.1859 | 0.3035 | 1.0596 | 0.040* | |
H19B | 0.0187 | 0.2726 | 1.0443 | 0.040* | |
H19C | 0.0740 | 0.3717 | 1.1232 | 0.040* | |
C20 | −0.0861 (2) | 0.4506 (2) | 0.9308 (2) | 0.0283 (6) | |
H20A | −0.0908 | 0.5024 | 0.8681 | 0.042* | |
H20B | −0.1099 | 0.4861 | 1.0004 | 0.042* | |
H20C | −0.1552 | 0.3930 | 0.9105 | 0.042* | |
C21 | 0.3243 (2) | 0.39168 (18) | 0.91067 (17) | 0.0173 (4) | |
H21A | 0.3322 | 0.3138 | 0.8986 | 0.021* | |
H21B | 0.3659 | 0.4092 | 0.9895 | 0.021* | |
C22 | 0.3990 (2) | 0.45412 (18) | 0.82278 (17) | 0.0154 (4) | |
C23 | 0.5286 (2) | 0.40276 (19) | 0.77721 (18) | 0.0199 (5) | |
H23 | 0.5990 | 0.3832 | 0.8444 | 0.024* | |
C24 | 0.4981 (3) | 0.3034 (2) | 0.7059 (2) | 0.0280 (5) | |
H24A | 0.4503 | 0.2504 | 0.7499 | 0.042* | |
H24B | 0.5888 | 0.2738 | 0.6855 | 0.042* | |
H24C | 0.4354 | 0.3213 | 0.6361 | 0.042* | |
C25 | 0.5938 (2) | 0.4943 (2) | 0.71440 (19) | 0.0229 (5) | |
H25A | 0.5450 | 0.5011 | 0.6356 | 0.027* | |
H25B | 0.6977 | 0.4818 | 0.7105 | 0.027* | |
C26 | 0.5709 (2) | 0.5955 (2) | 0.7840 (2) | 0.0247 (5) | |
H26A | 0.5388 | 0.6555 | 0.7327 | 0.030* | |
H26B | 0.6613 | 0.6162 | 0.8310 | 0.030* | |
C27 | 0.4527 (2) | 0.56609 (18) | 0.86173 (17) | 0.0172 (4) | |
H27 | 0.4996 | 0.5604 | 0.9422 | 0.021* | |
C28 | 0.3310 (2) | 0.64559 (18) | 0.85997 (17) | 0.0176 (4) | |
C29 | 0.1969 (2) | 0.61599 (17) | 0.82481 (17) | 0.0160 (4) | |
H29 | 0.1210 | 0.6664 | 0.8241 | 0.019* | |
C30 | 0.3704 (3) | 0.75649 (19) | 0.9014 (2) | 0.0253 (5) | |
H30A | 0.2833 | 0.8004 | 0.8977 | 0.038* | |
H30B | 0.4378 | 0.7880 | 0.8529 | 0.038* | |
H30C | 0.4158 | 0.7532 | 0.9806 | 0.038* |