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. 2012 Nov 30;68(Pt 12):o3501. doi: 10.1107/S1600536812048647
x y z Uiso*/Ueq
O1 0.7767 (3) 0.66156 (13) 0.23880 (7) 0.0443 (4)
O2 1.0695 (3) 0.80853 (13) 0.05050 (7) 0.0477 (5)
C1 0.9085 (4) 0.56254 (19) 0.23598 (11) 0.0417 (6)
C2 1.1009 (4) 0.5878 (2) 0.19907 (11) 0.0458 (6)
H2 1.2221 0.5486 0.2080 0.055*
C3 1.1042 (4) 0.6644 (2) 0.15409 (11) 0.0424 (6)
H3 1.2243 0.6754 0.1303 0.051*
C4 0.9211 (4) 0.73112 (18) 0.14167 (10) 0.0326 (5)
C5 0.7586 (4) 0.72632 (18) 0.18500 (10) 0.0370 (6)
C6 0.5850 (4) 0.7914 (2) 0.17877 (12) 0.0479 (6)
H6 0.4783 0.7876 0.2085 0.057*
C7 0.5712 (4) 0.8631 (2) 0.12745 (12) 0.0466 (6)
H7 0.4530 0.9070 0.1230 0.056*
C8 0.7277 (4) 0.87146 (18) 0.08254 (11) 0.0366 (5)
C9 0.9013 (4) 0.80460 (18) 0.09051 (10) 0.0340 (5)
C10 1.0643 (4) 0.88701 (19) −0.00121 (10) 0.0431 (6)
H10A 1.0019 0.8517 −0.0380 0.052*
H10B 1.2055 0.9076 −0.0123 0.052*
C11 0.9426 (4) 0.99118 (18) 0.01485 (10) 0.0357 (5)
H11 1.0017 1.0217 0.0540 0.043*
C12 0.7201 (4) 0.95505 (19) 0.02970 (12) 0.0435 (6)
H12A 0.6376 1.0188 0.0424 0.052*
H12B 0.6567 0.9223 −0.0076 0.052*
C13 0.9633 (4) 1.07917 (18) −0.03561 (10) 0.0353 (5)
C14 1.1391 (4) 1.14759 (18) −0.03656 (10) 0.0364 (6)
C15 1.1636 (4) 1.23098 (19) −0.08114 (11) 0.0378 (5)
H15 1.2811 1.2760 −0.0802 0.045*
C16 1.0135 (4) 1.24727 (18) −0.12703 (10) 0.0372 (6)
C17 0.8386 (4) 1.1812 (2) −0.12775 (11) 0.0449 (6)
H17 0.7366 1.1918 −0.1585 0.054*
C18 0.8159 (4) 1.09882 (19) −0.08240 (11) 0.0425 (6)
H18 0.6970 1.0549 −0.0833 0.051*
C19 0.9574 (5) 0.5352 (3) 0.30460 (12) 0.0639 (8)
H19A 1.0368 0.5946 0.3230 0.096*
H19B 1.0363 0.4675 0.3065 0.096*
H19C 0.8300 0.5261 0.3278 0.096*
C20 0.7812 (6) 0.4713 (2) 0.20419 (15) 0.0721 (9)
H20A 0.6555 0.4593 0.2278 0.108*
H20B 0.8608 0.4038 0.2031 0.108*
H20C 0.7472 0.4934 0.1617 0.108*
O3 1.2858 (3) 1.12753 (14) 0.00917 (9) 0.0536 (5)
H3A 1.362 (4) 1.1797 (18) 0.0133 (14) 0.064*
O4 1.0477 (3) 1.33015 (16) −0.16975 (8) 0.0551 (5)
H4A 0.957 (4) 1.334 (2) −0.1969 (11) 0.066*