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. 2024 Apr 26;9(Pt 4):x240360. doi: 10.1107/S2414314624003602
x y z Uiso*/Ueq
Pd1 0.37598 (2) 0.06095 (8) 0.28758 (3) 0.03701 (15)
S1 0.40637 (6) −0.0902 (3) 0.15555 (12) 0.0381 (4)
N1 0.3574 (2) 0.2356 (11) 0.4079 (4) 0.0443 (16)
N2 0.4255 (2) 0.4165 (10) 0.3607 (4) 0.0413 (14)
N3 0.4680 (2) 0.3203 (10) 0.2419 (4) 0.0381 (13)
C1 0.3187 (3) 0.2026 (16) 0.4635 (6) 0.057 (2)
H1 0.2972 0.0912 0.4501 0.069*
C2 0.3100 (4) 0.3329 (18) 0.5414 (7) 0.069 (3)
H2 0.2832 0.3085 0.5804 0.083*
C3 0.3414 (4) 0.4954 (18) 0.5587 (7) 0.074 (3)
H3 0.3359 0.5840 0.6099 0.089*
C4 0.3813 (3) 0.5318 (18) 0.5021 (6) 0.061 (2)
H4 0.4033 0.6422 0.5144 0.073*
C5 0.3873 (3) 0.3975 (13) 0.4263 (5) 0.0450 (18)
C6 0.4650 (3) 0.5562 (15) 0.3556 (5) 0.0478 (16)
H6 0.4719 0.6686 0.3963 0.057*
C7 0.4911 (3) 0.4978 (13) 0.2812 (6) 0.049 (2)
H7 0.5195 0.5632 0.2593 0.059*
C8 0.4280 (2) 0.2737 (13) 0.2911 (5) 0.0393 (16)
C9 0.4434 (2) 0.1033 (12) 0.0964 (5) 0.0415 (18)
H9A 0.4574 0.0439 0.0394 0.050*
H9B 0.4199 0.2108 0.0720 0.050*
C10 0.4877 (3) 0.1938 (11) 0.1649 (5) 0.0366 (15)
H10 0.5072 0.2821 0.1242 0.044*
C11 0.5255 (2) 0.0360 (13) 0.2122 (5) 0.0397 (16)
H11A 0.5325 −0.0599 0.1610 0.048*
H11B 0.5085 −0.0373 0.2617 0.048*
C12 0.5777 (3) 0.1161 (12) 0.2623 (5) 0.0441 (19)
H12 0.5707 0.2109 0.3150 0.053*
C13 0.6081 (3) −0.0612 (16) 0.3099 (7) 0.065 (3)
H13A 0.5892 −0.1208 0.3598 0.097*
H13B 0.6413 −0.0150 0.3404 0.097*
H13C 0.6132 −0.1599 0.2598 0.097*
C14 0.6090 (3) 0.2258 (18) 0.1894 (7) 0.072 (3)
H14A 0.6092 0.1467 0.1298 0.108*
H14B 0.6440 0.2448 0.2196 0.108*
H14C 0.5935 0.3549 0.1729 0.108*
C15 0.3558 (3) −0.1214 (13) 0.0549 (5) 0.0428 (18)
C16 0.3572 (3) −0.2944 (13) −0.0012 (6) 0.0494 (19)
H16 0.3814 −0.3949 0.0174 0.059*
C17 0.3221 (3) −0.3171 (14) −0.0853 (6) 0.054 (2)
H17 0.3225 −0.4353 −0.1224 0.064*
C18 0.2862 (3) −0.1665 (14) −0.1157 (5) 0.048 (2)
C19 0.2848 (3) 0.0021 (14) −0.0560 (5) 0.051 (2)
H19 0.2601 0.1015 −0.0734 0.061*
C20 0.3190 (3) 0.0263 (14) 0.0282 (5) 0.049 (2)
H20 0.3176 0.1415 0.0672 0.059*
C21 0.2512 (3) −0.1845 (17) −0.2126 (6) 0.067 (3)
H21A 0.2684 −0.1290 −0.2659 0.101*
H21B 0.2195 −0.1116 −0.2075 0.101*
H21C 0.2433 −0.3242 −0.2261 0.101*
Br1 0.30979 (4) −0.20451 (15) 0.29589 (7) 0.0603 (3)
Br2 0.5000 0.0140 (2) 0.5000 0.0609 (4)
Br3 0.5000 0.61892 (17) 0.0000 0.0480 (3)