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. 2012 Feb 24;68(Pt 3):o851. doi: 10.1107/S1600536812007520
x y z Uiso*/Ueq
S1 0.41711 (5) 0.77165 (19) −0.01333 (3) 0.0266 (2)
S2 0.39123 (5) 1.1072 (2) 0.08165 (3) 0.0282 (2)
S3 0.26282 (5) 1.06832 (19) 0.15267 (3) 0.0270 (2)
S4 0.33462 (5) 1.07934 (19) 0.26002 (3) 0.0268 (2)
N1 0.26848 (16) 0.6479 (6) −0.02748 (10) 0.0285 (6)
N2 0.27897 (16) 0.8187 (6) 0.01681 (10) 0.0288 (6)
N3 0.39960 (17) 1.3525 (6) 0.18983 (10) 0.0292 (6)
N4 0.44931 (16) 1.4137 (6) 0.23312 (10) 0.0289 (6)
C1 0.3546 (2) −0.0838 (8) −0.23078 (12) 0.0349 (8)
H1A 0.3223 −0.2782 −0.2313 0.052*
H1B 0.4101 −0.1403 −0.2341 0.052*
H1C 0.3343 0.0547 −0.2584 0.052*
C2 0.3500 (2) 0.0891 (7) −0.18231 (12) 0.0263 (7)
C3 0.4179 (2) 0.2240 (8) −0.15616 (12) 0.0296 (8)
H3 0.4680 0.2007 −0.1687 0.036*
C4 0.4135 (2) 0.3902 (7) −0.11251 (12) 0.0283 (7)
H4 0.4602 0.4807 −0.0955 0.034*
C5 0.34068 (19) 0.4251 (7) −0.09335 (11) 0.0237 (7)
C6 0.27246 (19) 0.2897 (7) −0.11872 (12) 0.0268 (7)
H6 0.2225 0.3126 −0.1060 0.032*
C7 0.2776 (2) 0.1227 (7) −0.16224 (12) 0.0275 (7)
H7 0.2309 0.0289 −0.1788 0.033*
C8 0.33463 (19) 0.6019 (7) −0.04729 (11) 0.0242 (7)
C9 0.35275 (19) 0.8994 (7) 0.02832 (11) 0.0255 (7)
C10 0.2996 (2) 1.2661 (7) 0.10072 (12) 0.0277 (7)
H10A 0.3080 1.4939 0.1092 0.033*
H10B 0.2581 1.2551 0.0721 0.033*
C11 0.33781 (19) 1.1814 (7) 0.19861 (12) 0.0247 (7)
C12 0.42392 (18) 1.2861 (7) 0.27270 (12) 0.0258 (7)
C13 0.46511 (19) 1.3186 (7) 0.32295 (12) 0.0262 (7)
C14 0.43531 (19) 1.1764 (8) 0.36363 (12) 0.0278 (7)
H14 0.3872 1.0580 0.3591 0.033*
C15 0.4755 (2) 1.2068 (8) 0.41067 (12) 0.0292 (7)
H15 0.4540 1.1096 0.4380 0.035*
C16 0.54653 (19) 1.3758 (7) 0.41906 (12) 0.0285 (7)
C17 0.5753 (2) 1.5225 (8) 0.37799 (12) 0.0286 (7)
H17 0.6231 1.6434 0.3826 0.034*
C18 0.53548 (19) 1.4947 (8) 0.33077 (12) 0.0279 (7)
H18 0.5562 1.5961 0.3035 0.033*
C19 0.5928 (2) 1.3981 (9) 0.46959 (12) 0.0346 (8)
H19A 0.6398 1.2602 0.4708 0.052*
H19B 0.5590 1.3294 0.4949 0.052*
H19C 0.6096 1.6190 0.4760 0.052*