Compound

D-H…A

D-H

H…A

D…A

D-H…A

Symmetrycode

2

O4-H4…O3

O4-H4…O5

C8-H8…O2

0.82 (2)

0.82 (2)

0.930 (2)

2.25 (3)

1.97 (2)

2.920 (1)

2.661 (2)

2.731 (2)

3.431 (2)

111 (2)

156 (2)

116.1 (1)

x, y, z

x, y, z

2 − x, −y, 2 − z

3

C8-H8…O5

O1-H1…O2

C8-H8…O2

C9-H9…O2

C12-H12…O3

0.930 (1)

0.86 (2)

0.930 (1)

0.930 (2)

0.960 (3)

2.553 (1)

1.77 (2)

2.612 (1)

2.889 (1)

2.720 (1)

3.081 (2)

2.635 (2)

3.294 (2)

3.434 (2)

3.348 (3)

116.4 (1)

179 (2)

130.7 (1)

118.7 (1)

123.61 (1)

x, y, z

+3 − x, +1 − y, +1 − z

−1 + x, −1 + y, z

−1 + x, −1 + y, z

+1 − x, +1 − y, +2 − z

4

C9-H9…O2

0.950 (2)

2.394 (1)

3.324 (2)

165.8 (1)

−x, +1 − y, +1 − z

6

C3-H3…O6

C20-H20…O2

C27-H27…O2

C48-H48…O6

C3-H3…O1

C17-H17…O3

C18-H18A…O2

0.930 (4)

0.930 (5)

0.931 (4)

0.930 (4)

0.930 (4)

0.959 (6)

0.970 (5)

2.516 (3)

2.686 (3)

2.526 (3)

2.612 (3)

2.958 (3)

2.685 (3)

2.560 (3)

3.411 (5)

3.294 (5)

3.425 (5)

3.216 (5)

3.410 (5)

3.370 (7)

3.489 (5)

161.7 (3)

123.7 (3)

162.5 (3)

123.1 (3)

111.5 (3)

128.8 (4)

160.6 (3)

x, y, z

x, y, z

x, y, z

x, y, z

+1 + x, y, z

+1 − x, +1 − y, +2 − z

−1 + x, y, z

7

O1-H1…O2

C8-H8…O2

C9-H9…O1

1.01 (3)

0.930 (2)

0.930 (2)

1.62 (3)

2.509 (2)

2.701 (2)

2.6213 (2)

3.433 (3)

3.437 (3)

175 (2)

172.3 (1)

136.7 (1)

+2 − x, +2 − y, +2 − z

−1 + x, −1+y, z

+1 + x, +1 − y, +2 − z