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. 2022 Apr 26;78(Pt 5):510–518. doi: 10.1107/S2056989022004157
x y z Uiso*/Ueq
C1 0.3138 (2) 0.37000 (19) 0.65529 (18) 0.0346 (4)
C2 0.1431 (2) 0.2527 (2) 0.57638 (19) 0.0418 (4)
H2 0.068235 0.250847 0.613904 0.05*
C3 0.0843 (2) 0.1407 (2) 0.4450 (2) 0.0434 (5)
H3 −0.029409 0.063818 0.39416 0.052*
C4 0.1942 (2) 0.1428 (2) 0.38907 (19) 0.0411 (4)
C5 0.3624 (2) 0.2553 (2) 0.4636 (2) 0.0483 (5)
H5 0.436252 0.255393 0.42532 0.058*
C6 0.4208 (2) 0.3670 (2) 0.5942 (2) 0.0472 (5)
H6 0.53484 0.443048 0.64379 0.057*
C7 0.5230 (2) 0.6338 (2) 0.8284 (2) 0.0453 (5)
H7A 0.489341 0.67826 0.763471 0.054*
H7B 0.611237 0.616548 0.817407 0.054*
C8 0.5933 (2) 0.7472 (2) 0.9784 (2) 0.0493 (5)
H8A 0.643572 0.71093 1.044494 0.059*
H8B 0.681545 0.846719 0.99504 0.059*
C9 0.3302 (3) 0.6143 (2) 0.9836 (2) 0.0457 (5)
H9A 0.242868 0.625614 1.002896 0.055*
H9B 0.381743 0.579404 1.050389 0.055*
C10 0.2514 (2) 0.4953 (2) 0.83370 (19) 0.0403 (4)
H10A 0.176601 0.394834 0.82667 0.048*
H10B 0.183115 0.521491 0.76885 0.048*
C11 0.1749 (2) 0.5843 (2) 0.29147 (19) 0.0418 (5)
C12 0.2469 (3) 0.7413 (2) 0.3258 (2) 0.0495 (5)
H12 0.262285 0.778209 0.258209 0.059*
C13 0.2959 (2) 0.8431 (2) 0.4597 (2) 0.0438 (5)
H13 0.344454 0.94863 0.481898 0.053*
C14 0.2738 (2) 0.7906 (2) 0.56226 (18) 0.0364 (4)
C15 0.2004 (2) 0.6329 (2) 0.52544 (19) 0.0395 (4)
H15 0.18337 0.595519 0.592378 0.047*
C16 0.1520 (2) 0.5299 (2) 0.39188 (19) 0.0410 (4)
H16 0.104259 0.424435 0.369591 0.049*
C17 0.3293 (2) 0.9024 (2) 0.7080 (2) 0.0440 (5)
N1 0.37669 (18) 0.48418 (16) 0.78933 (15) 0.0372 (4)
N2 0.4599 (2) 0.76559 (19) 1.00415 (18) 0.0479 (4)
N3 0.1322 (2) 0.02537 (19) 0.25010 (18) 0.0518 (4)
O1 0.2282 (2) 0.04014 (19) 0.19537 (17) 0.0759 (5)
O2 −0.0112 (2) −0.08579 (18) 0.19233 (16) 0.0715 (5)
O3 0.1311 (2) 0.48813 (18) 0.15852 (15) 0.0637 (4)
O4 0.3985 (2) 1.04290 (17) 0.73256 (16) 0.0744 (5)
O5 0.30323 (18) 0.85085 (16) 0.79750 (14) 0.0547 (4)
O6 −0.0679 (3) 0.1917 (2) 0.09903 (19) 0.0809 (6)
H21 0.412 (3) 0.796 (3) 0.941 (2) 0.097*
H22 0.513 (3) 0.838 (3) 1.099 (2) 0.097*
H17 0.070 (3) 0.394 (2) 0.143 (3) 0.097*
H1W −0.140 (3) 0.168 (3) 0.129 (3) 0.097*
H2W −0.112 (3) 0.128 (3) 0.015 (2) 0.097*