x | y | z | Uiso*/Ueq | ||
Br1 | 0.13230 (4) | 0.06577 (4) | 0.356022 (12) | 0.07448 (16) | |
O1 | 0.2545 (2) | 0.37496 (19) | 0.61523 (7) | 0.0588 (5) | |
O2 | 0.1723 (2) | 0.55519 (18) | 0.65633 (7) | 0.0532 (5) | |
N1 | 0.0365 (2) | 0.3710 (2) | 0.45039 (8) | 0.0492 (5) | |
N2 | 0.1726 (2) | 0.4846 (2) | 0.50653 (8) | 0.0425 (5) | |
N3 | 0.35221 (19) | 0.3775 (2) | 0.48963 (8) | 0.0481 (5) | |
N4 | 0.2808 (2) | 0.5942 (2) | 0.59153 (8) | 0.0441 (5) | |
C1 | 0.0386 (3) | 0.2736 (3) | 0.41650 (10) | 0.0508 (7) | |
H1 | −0.0350 | 0.2529 | 0.4006 | 0.061* | |
C2 | 0.1457 (3) | 0.2029 (3) | 0.40420 (9) | 0.0488 (6) | |
C3 | 0.2584 (3) | 0.2271 (3) | 0.42539 (9) | 0.0499 (6) | |
H3 | 0.3301 | 0.1795 | 0.4167 | 0.060* | |
C4 | 0.2590 (2) | 0.3268 (3) | 0.46047 (8) | 0.0426 (6) | |
C5 | 0.1455 (2) | 0.3930 (3) | 0.47101 (9) | 0.0395 (5) | |
C6 | 0.2964 (2) | 0.4704 (3) | 0.51590 (9) | 0.0414 (6) | |
C7 | 0.3610 (2) | 0.5565 (3) | 0.55229 (10) | 0.0463 (6) | |
H7A | 0.4320 | 0.5056 | 0.5644 | 0.056* | |
H7B | 0.3920 | 0.6400 | 0.5374 | 0.056* | |
C8 | 0.2370 (2) | 0.4976 (3) | 0.62088 (9) | 0.0411 (6) | |
C9 | 0.1098 (3) | 0.4696 (3) | 0.69213 (10) | 0.0563 (7) | |
C10 | 0.2031 (4) | 0.3846 (5) | 0.71874 (13) | 0.0989 (13) | |
H10A | 0.2389 | 0.3172 | 0.6978 | 0.148* | |
H10B | 0.1625 | 0.3384 | 0.7446 | 0.148* | |
H10C | 0.2675 | 0.4436 | 0.7308 | 0.148* | |
C11 | 0.0119 (4) | 0.3815 (5) | 0.66859 (16) | 0.1005 (14) | |
H11A | 0.0515 | 0.3131 | 0.6491 | 0.151* | |
H11B | −0.0406 | 0.4389 | 0.6493 | 0.151* | |
H11C | −0.0375 | 0.3366 | 0.6924 | 0.151* | |
C12 | 0.0497 (4) | 0.5769 (4) | 0.72365 (14) | 0.0929 (13) | |
H12A | 0.1132 | 0.6315 | 0.7386 | 0.139* | |
H12B | 0.0005 | 0.5317 | 0.7474 | 0.139* | |
H12C | −0.0027 | 0.6358 | 0.7049 | 0.139* | |
H2 | 0.124 (3) | 0.537 (3) | 0.5189 (11) | 0.051 (9)* | |
H3A | 0.272 (2) | 0.678 (3) | 0.5990 (8) | 0.034 (7)* |