TABLE I.
Atom | 1α | 1β | 2α | 2β | 3α | 3β | 〈overall〉 |
---|---|---|---|---|---|---|---|
C1 | 0.28 (0.17)a | 0.48 (0.16) | 0.45 (0.11) | 0.36 (0.15) | 0.36 (0.17) | 0.49 (0.14) | 0.40 (0.15) |
C2 | 0.16 (0.11) | 0.09 (0.11) | 0.07 (0.12) | 0.03 (0.13) | 0.22 (0.11) | 0.15 (0.10) | 0.12 (0.11) |
C3 | 0.39 (0.13) | 0.40 (0.12) | 0.41 (0.12) | 0.41 (0.11) | 0.44 (0.13) | 0.42 (0.11) | 0.41 (0.12) |
C4 | 0.22 (0.14) | 0.21 (0.14) | 0.27 (0.14) | 0.32 (0.14) | 0.06 (0.16) | 0.12 (0.12) | 0.20 (0.14) |
C5 | 0.17 (0.16) | 0.12 (0.15) | 0.24 (0.16) | 0.09 (0.17) | 0.23 (0.16) | 0.12 (0.12) | 0.16 (0.15) |
C6 | 0.37 (0.10) | 0.42 (0.10) | 0.28 (0.10) | 0.31 (0.12) | 0.36 (0.10) | 0.41 (0.08) | 0.36 (0.10) |
Cme | 0.12 (0.04) | 0.13 (0.04) | 0.18 (0.04) | 0.10 (0.03) | 0.11 (0.03) | 0.15 (0.03) | 0.13 (0.03) |
O1 | −0.41 (0.04) | −0.44 (0.03) | −0.52 (0.03) | −0.40 (0.03) | −0.42 (0.03) | −0.46 (0.03) | −0.44 (0.03) |
O2 | −0.67 (0.03) | −0.69 (0.03) | −0.70 (0.02) | −0.66 (0.02) | −0.71 (0.02) | −0.70 (0.02) | −0.69 (0.02) |
O3 | −0.73 (0.03) | −0.73 (0.03) | −0.76 (0.02) | −0.74 (0.02) | −0.75 (0.03) | −0.72 (0.03) | −0.74 (0.03) |
O4 | −0.71 (0.03) | −0.73 (0.03) | −0.75 (0.03) | −0.74 (0.03) | −0.68 (0.04) | −0.70 (0.03) | −0.72 (0.03) |
O5 | −0.53 (0.08) | −0.51 (0.08) | −0.52 (0.05) | −0.39 (0.07) | −0.54 (0.07) | −0.46 (0.06) | −0.49 (0.07) |
O6 | −0.71 (0.03) | −0.73 (0.03) | −0.70 (0.03) | −0.71 (0.04) | −0.73 (0.03) | −0.73 (0.03) | −0.72 (0.03) |
H1 | 0.10 (0.03) | 0.02 (0.03) | 0.08 (0.03) | 0.01 (0.04) | 0.07 (0.03) | 0.01 (0.03) | 0.05 (0.03) |
H2 | 0.06 (0.03) | 0.06 (0.02) | 0.05 (0.02) | 0.07 (0.02) | 0.05 (0.03) | 0.07 (0.02) | 0.06 (0.02) |
H3 | −0.01 (0.03) | −0.01 (0.02) | −0.01 (0.02) | −0.02 (0.02) | −0.03 (0.03) | −0.04 (0.03) | −0.02 (0.03) |
H4 | 0.03 (0.03) | 0.03 (0.03) | 0.03 (0.03) | 0.02 (0.03) | 0.05 (0.03) | 0.05 (0.02) | 0.04 (0.03) |
H5 | 0.04 (0.03) | 0.02 (0.03) | 0.03 (0.03) | 0.03 (0.03) | −0.01 (0.04) | −0.01 (0.03) | 0.02 (0.03) |
H61 | −0.01 (0.04) | −0.02 (0.03) | 0.01 (0.03) | 0.01 (0.05) | 0.01 (0.04) | −0.01 (0.03) | 0.00 (0.04) |
H62 | −0.01 (0.04) | −0.01 (0.04) | 0.01 (0.04) | 0.01 (0.04) | −0.01 (0.04) | −0.02 (0.03) | −0.01 (0.04) |
Hmeb | 0.04 (0.01) | 0.03 (0.01) | 0.02 (0.02) | 0.04 (0.01) | 0.04 (0.01) | 0.03 (0.01) | 0.04 (0.01) |
HO2 | 0.42 (0.03) | 0.45 (0.02) | 0.46 (0.02) | 0.45 (0.02) | 0.43 (0.02) | 0.44 (0.02) | 0.44 (0.02) |
HO3 | 0.44 (0.02) | 0.44 (0.03) | 0.45 (0.02) | 0.45 (0.02) | 0.45 (0.02) | 0.44 (0.03) | 0.45 (0.02) |
HO4 | 0.44 (0.03) | 0.45 (0.03) | 0.45 (0.02) | 0.44 (0.02) | 0.45 (0.03) | 0.46 (0.03) | 0.45 (0.03) |
HO6 | 0.43 (0.02) | 0.44 (0.02) | 0.43 (0.02) | 0.44 (0.02) | 0.44 (0.02) | 0.44 (0.02) | 0.44 (0.02) |
Standard deviations in parenthesses.
Average value for the methyl hydrogen atoms.