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) |