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. 2014 Feb 12;70(Pt 3):o270–o271. doi: 10.1107/S160053681400261X
x y z Uiso*/Ueq
O1A 0.5807 (2) 0.15502 (11) 0.58196 (11) 0.0590 (4)
O2A 0.5429 (2) 0.34467 (10) 0.59022 (10) 0.0501 (3)
N1A −0.1474 (2) 0.41016 (10) 0.31368 (9) 0.0318 (3)
N2A −0.1698 (2) 0.54167 (10) 0.14110 (9) 0.0332 (3)
H2AA −0.2433 0.4918 0.0891 0.040*
H2AB −0.1248 0.6053 0.1115 0.040*
C1A −0.1964 (3) 0.31162 (14) 0.36785 (13) 0.0403 (4)
H1AA −0.2762 0.2532 0.3195 0.048*
H1AB −0.2965 0.3308 0.4166 0.048*
C2A 0.0109 (3) 0.26602 (13) 0.42328 (11) 0.0369 (3)
C3A 0.0366 (3) 0.15269 (14) 0.41979 (13) 0.0446 (4)
H3A −0.0772 0.1047 0.3811 0.054*
C4A 0.2234 (3) 0.10638 (14) 0.47100 (14) 0.0500 (4)
H4A 0.2393 0.0285 0.4678 0.060*
C5A 0.3822 (3) 0.17849 (14) 0.52603 (12) 0.0426 (4)
C6A 0.6796 (3) 0.25825 (15) 0.62731 (13) 0.0466 (4)
H6AA 0.8318 0.2712 0.6106 0.056*
H6AB 0.6907 0.2575 0.7013 0.056*
C7A 0.3587 (3) 0.29153 (13) 0.53067 (11) 0.0375 (3)
C8A 0.1769 (3) 0.33840 (13) 0.48093 (12) 0.0378 (3)
H8A 0.1632 0.4165 0.4851 0.045*
C9A −0.3555 (2) 0.45704 (13) 0.27135 (11) 0.0337 (3)
H9AA −0.4451 0.4722 0.3254 0.040*
H9AB −0.4436 0.4028 0.2212 0.040*
C10A −0.3064 (3) 0.56353 (13) 0.22182 (12) 0.0353 (3)
H10A −0.4481 0.5943 0.1927 0.042*
H10B −0.2245 0.6190 0.2726 0.042*
C11A 0.0375 (2) 0.48756 (13) 0.18124 (12) 0.0349 (3)
H11A 0.1350 0.5397 0.2300 0.042*
H11B 0.1200 0.4685 0.1256 0.042*
C12A −0.0217 (3) 0.38327 (12) 0.23225 (11) 0.0336 (3)
H12A −0.1124 0.3295 0.1826 0.040*
H12B 0.1165 0.3483 0.2598 0.040*
O1B 1.02663 (19) 0.27812 (9) −0.04752 (9) 0.0437 (3)
O2B 1.3475 (2) 0.26959 (12) 0.05605 (11) 0.0591 (4)
O3B 0.8956 (2) −0.16582 (12) 0.28622 (10) 0.0616 (4)
O4B 0.5845 (2) −0.15818 (12) 0.18715 (11) 0.0595 (4)
N1B 0.7773 (2) −0.12428 (11) 0.21838 (10) 0.0409 (3)
C1B 1.0487 (2) 0.14427 (11) 0.07692 (11) 0.0301 (3)
C2B 1.1819 (2) 0.09318 (13) 0.15270 (12) 0.0357 (3)
H2B 1.3335 0.1195 0.1723 0.043*
C3B 1.0959 (3) 0.00431 (13) 0.19982 (12) 0.0369 (3)
H3B 1.1868 −0.0319 0.2505 0.044*
C4B 0.8739 (2) −0.02983 (12) 0.17066 (11) 0.0319 (3)
C5B 0.7362 (2) 0.02062 (12) 0.09760 (11) 0.0329 (3)
H5B 0.5832 −0.0040 0.0803 0.039*
C6B 0.8256 (2) 0.10799 (12) 0.04996 (11) 0.0329 (3)
H6B 0.7341 0.1431 −0.0013 0.039*
C7B 1.1503 (3) 0.23837 (12) 0.02427 (12) 0.0355 (3)
O1W 0.34602 (17) 0.60766 (9) 0.01811 (8) 0.0378 (3)
H1WA 0.4609 0.6478 −0.0004 0.057*
H1WB 0.2443 0.6571 0.0317 0.057*