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. 2008 Dec 24;65(Pt 1):o193. doi: 10.1107/S1600536808035678
x y z Uiso*/Ueq
N1A 0.0154 (3) −0.1619 (2) 0.82388 (19) 0.0233 (5)
C1A 0.1438 (3) −0.2154 (3) 0.7715 (2) 0.0226 (6)
C2A 0.1414 (4) −0.3350 (3) 0.7594 (2) 0.0274 (7)
H2A 0.0487 −0.3822 0.7874 0.033*
C3A 0.2724 (4) −0.3839 (3) 0.7072 (2) 0.0308 (7)
H3A 0.2693 −0.4652 0.7000 0.037*
C4A 0.4098 (4) −0.3167 (3) 0.6646 (2) 0.0301 (7)
H4A 0.4981 −0.3506 0.6262 0.036*
C5A 0.4164 (3) −0.2011 (3) 0.6785 (2) 0.0260 (7)
H5A 0.5103 −0.1554 0.6508 0.031*
C6A 0.2848 (3) −0.1506 (3) 0.7335 (2) 0.0221 (6)
C7A 0.2963 (3) −0.0355 (3) 0.7617 (2) 0.0219 (6)
O1A 0.4227 (2) 0.0103 (2) 0.75507 (16) 0.0260 (5)
N2A 0.1608 (3) 0.0141 (2) 0.80201 (19) 0.0227 (5)
C8A 0.0102 (3) −0.0267 (3) 0.7988 (2) 0.0224 (6)
H8A −0.0707 −0.0030 0.8545 0.027*
C9A −0.0345 (3) 0.0361 (3) 0.6958 (2) 0.0198 (6)
C10A 0.0667 (3) 0.1068 (3) 0.6088 (2) 0.0222 (6)
H10A 0.1705 0.1192 0.6113 0.027*
C11A 0.0160 (3) 0.1594 (3) 0.5183 (2) 0.0232 (6)
Br1A 0.15542 (4) 0.25729 (3) 0.40004 (2) 0.03233 (10)
C12A −0.1353 (3) 0.1454 (3) 0.5130 (2) 0.0246 (6)
H12A −0.1687 0.1827 0.4507 0.029*
C13A −0.2376 (3) 0.0763 (3) 0.5999 (2) 0.0248 (6)
H13A −0.3421 0.0664 0.5973 0.030*
C14A −0.1883 (3) 0.0214 (3) 0.6905 (2) 0.0212 (6)
O2A −0.2832 (2) −0.0477 (2) 0.77902 (16) 0.0265 (5)
N1B 0.5589 (3) 0.1904 (2) 1.02282 (18) 0.0235 (5)
C1B 0.4498 (3) 0.2837 (3) 1.0340 (2) 0.0215 (6)
C2B 0.4523 (4) 0.3566 (3) 1.1007 (2) 0.0272 (7)
H2B 0.5320 0.3436 1.1381 0.033*
C3B 0.3386 (4) 0.4471 (3) 1.1116 (2) 0.0297 (7)
H3B 0.3396 0.4949 1.1577 0.036*
C4B 0.2227 (4) 0.4691 (3) 1.0563 (2) 0.0306 (7)
H4B 0.1478 0.5341 1.0620 0.037*
C5B 0.2169 (3) 0.3961 (3) 0.9929 (2) 0.0266 (7)
H5B 0.1362 0.4095 0.9564 0.032*
C6B 0.3289 (3) 0.3025 (3) 0.9820 (2) 0.0209 (6)
C7B 0.3173 (3) 0.2169 (3) 0.9224 (2) 0.0224 (6)
O1B 0.1980 (2) 0.2107 (2) 0.89065 (17) 0.0307 (5)
N2B 0.4387 (3) 0.1394 (2) 0.90652 (19) 0.0224 (5)
C8B 0.5894 (3) 0.1544 (3) 0.9271 (2) 0.0217 (6)
H8B 0.6427 0.0710 0.9396 0.026*
C9B 0.6953 (3) 0.2433 (3) 0.8361 (2) 0.0203 (6)
C10B 0.6512 (3) 0.3015 (3) 0.7437 (2) 0.0217 (6)
H10B 0.5498 0.2894 0.7368 0.026*
C11B 0.7546 (3) 0.3770 (3) 0.6619 (2) 0.0246 (6)
Br1B 0.69147 (4) 0.45082 (3) 0.53632 (2) 0.03648 (11)
C12B 0.9020 (4) 0.3972 (3) 0.6699 (2) 0.0283 (7)
H12B 0.9714 0.4501 0.6133 0.034*
C13B 0.9479 (3) 0.3395 (3) 0.7613 (2) 0.0258 (6)
H13B 1.0494 0.3527 0.7675 0.031*
C14B 0.8457 (3) 0.2624 (3) 0.8440 (2) 0.0209 (6)
O2B 0.8846 (2) 0.2024 (2) 0.93607 (16) 0.0274 (5)
H1NA −0.0747 −0.1968 0.8334 0.040*
H1NB 0.6366 0.1868 1.0581 0.040*
H2NA 0.1709 0.0883 0.8199 0.040*
H2NB 0.4285 0.0809 0.8750 0.040*
H2OA −0.3770 −0.0516 0.7751 0.040*
H2OB 0.9813 0.2141 0.9279 0.040*