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. 2012 Nov 10;68(Pt 12):o3311–o3312. doi: 10.1107/S160053681204559X
x y z Uiso*/Ueq
O1 −0.10938 (7) 0.03132 (9) 0.75160 (6) 0.0210 (3)
O20 −0.08975 (7) 0.86587 (8) 0.53875 (6) 0.0204 (3)
N7 0.26914 (8) 0.41707 (10) 0.66850 (6) 0.0168 (3)
N9 0.32584 (8) 0.49128 (10) 0.55014 (7) 0.0187 (3)
C2 −0.02893 (10) 0.12293 (12) 0.75473 (8) 0.0183 (3)
C3 −0.01085 (10) 0.22357 (13) 0.81468 (8) 0.0207 (3)
C4 0.06903 (10) 0.31589 (13) 0.80889 (8) 0.0205 (3)
C5 0.13284 (9) 0.30980 (12) 0.74543 (7) 0.0174 (3)
C6 0.21706 (10) 0.41599 (12) 0.74388 (7) 0.0180 (3)
C8 0.25200 (10) 0.50155 (12) 0.59986 (8) 0.0169 (3)
C10 0.39729 (10) 0.39581 (12) 0.58841 (8) 0.0180 (3)
C11 0.36292 (9) 0.34893 (12) 0.66226 (8) 0.0174 (3)
C12 0.41964 (10) 0.25513 (12) 0.71540 (8) 0.0207 (3)
C13 0.51416 (10) 0.20871 (13) 0.69185 (9) 0.0233 (4)
C14 0.55011 (10) 0.25460 (13) 0.61838 (9) 0.0227 (4)
C15 0.49311 (10) 0.34782 (12) 0.56574 (8) 0.0208 (3)
C16 0.16006 (10) 0.59333 (12) 0.58484 (7) 0.0170 (3)
C17 0.17631 (10) 0.72115 (12) 0.55660 (7) 0.0181 (3)
C18 0.09167 (10) 0.80926 (12) 0.54134 (8) 0.0185 (3)
C19 −0.01170 (10) 0.77117 (12) 0.55381 (7) 0.0172 (3)
C21 −0.19187 (10) 0.83706 (13) 0.56480 (8) 0.0218 (4)
C22 −0.25815 (10) 0.95958 (13) 0.55465 (8) 0.0211 (3)
C23 −0.35254 (11) 0.96766 (14) 0.50457 (9) 0.0262 (4)
C24 −0.02971 (10) 0.64406 (12) 0.58006 (8) 0.0181 (3)
C25 0.05619 (10) 0.55642 (12) 0.59561 (7) 0.0180 (3)
C26 0.11566 (10) 0.20690 (12) 0.68709 (8) 0.0190 (3)
C27 0.03538 (10) 0.11448 (12) 0.69133 (8) 0.0196 (3)
C28 −0.18801 (10) 0.05439 (13) 0.80606 (8) 0.0212 (3)
C29 −0.27537 (10) −0.04607 (13) 0.78754 (8) 0.0208 (3)
C30 −0.31212 (10) −0.11109 (13) 0.84837 (9) 0.0229 (4)
H31 −0.05350 0.22920 0.86000 0.0269*
H41 0.08040 0.38680 0.84960 0.0251*
H61 0.27430 0.40430 0.79340 0.0235*
H62 0.18260 0.50240 0.74740 0.0230*
H121 0.39610 0.22590 0.76710 0.0255*
H131 0.55580 0.14310 0.72760 0.0285*
H141 0.61750 0.22060 0.60530 0.0280*
H151 0.51880 0.37840 0.51560 0.0261*
H171 0.24900 0.74770 0.54950 0.0226*
H181 0.10260 0.89680 0.52220 0.0235*
H211 −0.22950 0.76570 0.52890 0.0264*
H212 −0.17880 0.80930 0.62670 0.0282*
H221 −0.22850 1.03690 0.58740 0.0259*
H231 −0.38010 0.89420 0.46990 0.0337*
H232 −0.39470 1.04670 0.50120 0.0328*
H241 −0.10180 0.61580 0.58640 0.0238*
H251 0.04310 0.46810 0.61320 0.0223*
H261 0.15810 0.20230 0.64160 0.0234*
H271 0.02280 0.04320 0.65050 0.0239*
H281 −0.22060 0.14390 0.79440 0.0266*
H282 −0.15390 0.04870 0.86720 0.0255*
H291 −0.30710 −0.06000 0.72780 0.0250*
H301 −0.36980 −0.17230 0.83560 0.0284*
H302 −0.27840 −0.09670 0.90660 0.0289*