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. 2023 Jul 14;79(Pt 8):726–729. doi: 10.1107/S2056989023005959
x y z Uiso*/Ueq
S1 1.18114 (5) 0.46635 (3) 0.90911 (3) 0.03024 (12)
Na2 1.07043 (8) 0.10172 (5) 0.58208 (5) 0.03309 (19)
O3 1.02142 (14) 0.26904 (9) 0.58507 (8) 0.0319 (3)
O4 1.12279 (14) 0.55994 (10) 0.89339 (9) 0.0394 (3)
O5 1.12432 (16) 0.40982 (11) 0.96284 (9) 0.0444 (4)
O6 1.32483 (13) 0.46752 (10) 0.93467 (9) 0.0395 (3)
N7 1.18687 (17) 0.18141 (11) 0.71220 (10) 0.0315 (4)
N8 0.78852 (16) 0.40512 (11) 0.56663 (9) 0.0291 (3)
N9 0.85965 (17) 0.32740 (12) 0.43831 (10) 0.0363 (4)
N10 0.49005 (19) 0.36242 (14) 0.62557 (13) 0.0472 (5)
N11 1.2229 (2) −0.03275 (15) 0.63619 (14) 0.0582 (6)
C12 1.05317 (18) 0.31647 (13) 0.65748 (11) 0.0261 (4)
C13 1.00738 (18) 0.40634 (12) 0.66745 (11) 0.0269 (4)
C14 1.04797 (18) 0.44926 (13) 0.74581 (11) 0.0272 (4)
H14 1.014363 0.510196 0.752534 0.033*
C15 1.13363 (18) 0.40683 (13) 0.81249 (11) 0.0267 (4)
C16 1.18340 (18) 0.31472 (13) 0.80365 (11) 0.0275 (4)
C17 1.2732 (2) 0.26440 (14) 0.86880 (12) 0.0349 (5)
H17 1.301928 0.291025 0.922443 0.042*
C18 1.3174 (2) 0.17810 (15) 0.85359 (13) 0.0421 (5)
H18 1.378379 0.144070 0.896296 0.051*
C19 1.2722 (2) 0.13945 (14) 0.77409 (13) 0.0388 (5)
H19 1.305452 0.079314 0.764561 0.047*
C20 1.14255 (18) 0.26954 (12) 0.72610 (11) 0.0260 (4)
C21 0.91430 (19) 0.45661 (13) 0.59585 (12) 0.0303 (4)
H21A 0.896845 0.521199 0.612841 0.036*
H21B 0.956231 0.462263 0.550483 0.036*
C22 0.7130 (2) 0.43493 (15) 0.48490 (12) 0.0364 (5)
H22A 0.716550 0.504736 0.481568 0.044*
H22B 0.618938 0.416526 0.475797 0.044*
C23 0.7636 (2) 0.39248 (14) 0.41728 (12) 0.0324 (4)
C24 0.7072 (2) 0.42029 (16) 0.33616 (13) 0.0409 (5)
H24 0.640408 0.467689 0.323134 0.049*
C25 0.7503 (2) 0.37761 (18) 0.27478 (13) 0.0487 (6)
H25 0.713422 0.395451 0.218858 0.058*
C26 0.8473 (2) 0.30886 (17) 0.29556 (14) 0.0475 (6)
H26 0.877040 0.277717 0.254261 0.057*
C27 0.9004 (2) 0.28629 (17) 0.37764 (14) 0.0437 (5)
H27 0.968416 0.239856 0.392049 0.052*
C28 0.7092 (2) 0.41116 (14) 0.62489 (12) 0.0329 (4)
H28A 0.666499 0.474147 0.619956 0.040*
H28B 0.768646 0.405127 0.681603 0.040*
C29 0.60371 (19) 0.33608 (14) 0.61095 (12) 0.0313 (4)
C30 0.6250 (2) 0.24534 (14) 0.58610 (13) 0.0375 (5)
H30 0.706913 0.229419 0.575984 0.045*
C31 0.5256 (2) 0.17819 (16) 0.57619 (13) 0.0448 (5)
H31 0.537800 0.115726 0.558990 0.054*
C32 0.4090 (2) 0.20405 (19) 0.59181 (15) 0.0523 (6)
H32 0.338984 0.159710 0.586228 0.063*
C33 0.3958 (2) 0.2952 (2) 0.61563 (18) 0.0590 (7)
H33 0.314422 0.312303 0.625879 0.071*
C34 1.3112 (3) −0.07824 (16) 0.63605 (14) 0.0474 (6)
C35 1.4259 (3) −0.1369 (2) 0.6367 (2) 0.0806 (10)
H35A 1.481852 −0.103827 0.608024 0.121*
H35B 1.395569 −0.196938 0.608878 0.121*
H35C 1.477330 −0.149253 0.693795 0.121*
H3 0.958 (2) 0.2949 (17) 0.5457 (16) 0.051 (7)*