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. 2022 Feb 3;78(Pt 3):282–286. doi: 10.1107/S2056989022001116
x y z Uiso*/Ueq
Tm1 0.63601 (2) −0.01205 (2) 0.13511 (2) 0.02731 (7)
O1 0.3377 (4) 0.0164 (3) 0.2017 (2) 0.0380 (7)
O2 0.4938 (4) −0.1008 (3) 0.2892 (2) 0.0458 (8)
O3 0.6097 (4) 0.1341 (3) 0.2770 (2) 0.0468 (8)
O4 0.8365 (3) 0.1015 (2) 0.1382 (2) 0.0351 (6)
O5 0.5346 (4) 0.1682 (3) 0.0675 (3) 0.0518 (9)
O6 0.3957 (5) 0.1706 (3) −0.0479 (3) 0.0601 (10)
O7 0.8305 (4) −0.1673 (3) 0.1803 (3) 0.0469 (8)
H7A 0.9297 (15) −0.183 (4) 0.164 (4) 0.056*
H7B 0.801 (5) −0.221 (3) 0.221 (3) 0.056*
O8 0.8252 (4) −0.0313 (3) −0.0465 (2) 0.0372 (7)
H8A 0.783 (5) −0.034 (4) −0.094 (3) 0.045*
H8B 0.9240 (14) −0.053 (4) −0.077 (3) 0.045*
N1 −0.1604 (7) −0.2330 (6) 0.5608 (4) 0.0795 (16)
H1A −0.163 (7) −0.258 (6) 0.625 (2) 0.095*
H1B −0.248 (4) −0.193 (6) 0.549 (5) 0.095*
N2 0.8267 (6) 0.6323 (4) 0.3384 (3) 0.0520 (11)
H2A 0.922 (3) 0.629 (5) 0.340 (4) 0.062*
H2B 0.753 (4) 0.677 (4) 0.393 (3) 0.062*
N3 0.1667 (6) 0.7572 (3) 0.1054 (4) 0.0595 (12)
H3A 0.184 (7) 0.781 (5) 0.162 (3) 0.071*
H3B 0.209 (6) 0.792 (5) 0.049 (2) 0.071*
C1 0.3548 (6) −0.0615 (4) 0.2755 (3) 0.0342 (9)
C2 0.2186 (6) −0.1081 (4) 0.3440 (3) 0.0350 (9)
C3 0.0591 (6) −0.0550 (4) 0.3473 (3) 0.0407 (10)
H3 0.0364 0.0097 0.3013 0.049*
C4 −0.0683 (6) −0.0961 (5) 0.4179 (4) 0.0502 (12)
H4 −0.1752 −0.0594 0.4191 0.060*
C5 −0.0343 (7) −0.1938 (5) 0.4876 (4) 0.0576 (15)
C6 0.1255 (7) −0.2498 (5) 0.4815 (4) 0.0558 (13)
H6 0.1497 −0.3172 0.5248 0.067*
C7 0.2475 (6) −0.2070 (4) 0.4126 (4) 0.0474 (11)
H7 0.3544 −0.2449 0.4110 0.057*
C8 0.7365 (5) 0.1669 (4) 0.2249 (3) 0.0330 (9)
C9 0.7643 (5) 0.2844 (4) 0.2605 (3) 0.0315 (9)
C10 0.9155 (5) 0.3092 (4) 0.2208 (3) 0.0349 (9)
H10 1.0038 0.2487 0.1744 0.042*
C11 0.9373 (6) 0.4220 (4) 0.2489 (3) 0.0370 (10)
H11 1.0401 0.4360 0.2225 0.044*
C12 0.8074 (6) 0.5145 (4) 0.3160 (3) 0.0379 (10)
C13 0.6544 (6) 0.4907 (4) 0.3559 (3) 0.0421 (11)
H13 0.5658 0.5524 0.4006 0.051*
C14 0.6336 (6) 0.3768 (4) 0.3299 (3) 0.0379 (10)
H14 0.5318 0.3614 0.3588 0.046*
C15 0.4332 (5) 0.2238 (3) 0.0213 (4) 0.0347 (9)
C16 0.3553 (5) 0.3619 (3) 0.0476 (3) 0.0260 (8)
C17 0.3834 (5) 0.4241 (4) 0.1289 (3) 0.0359 (10)
H17 0.4461 0.3781 0.1700 0.043*
C18 0.3196 (6) 0.5536 (4) 0.1497 (4) 0.0425 (11)
H18 0.3377 0.5938 0.2056 0.051*
C19 0.2295 (5) 0.6232 (3) 0.0884 (4) 0.0377 (10)
C20 0.1950 (6) 0.5613 (4) 0.0106 (4) 0.0431 (11)
H20 0.1283 0.6070 −0.0280 0.052*
C21 0.2592 (5) 0.4313 (4) −0.0104 (3) 0.0372 (10)
H21 0.2370 0.3908 −0.0642 0.045*
O9 0.4466 (6) 0.1607 (6) 0.5070 (4) 0.0969 (15)
H9A 0.499 (8) 0.146 (6) 0.4401 (15) 0.116*
H9B 0.491 (9) 0.094 (4) 0.532 (5) 0.116*