x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cd1 | 0.0000 | 0.2500 | 0.1250 | 0.02409 (13) | |
Cd2 | 0.0000 | 0.7500 | 0.3750 | 0.02503 (13) | |
Br1 | 0.00834 (3) | 0.39254 (4) | 0.05065 (3) | 0.04833 (17) | |
Br2 | 0.12129 (4) | 0.66831 (3) | 0.30377 (3) | 0.03715 (13) | |
N1 | 0.3058 (3) | 0.5397 (3) | 0.2191 (3) | 0.0513 (12) | |
N2 | 0.1979 (3) | 0.5755 (3) | 0.1517 (3) | 0.0505 (12) | |
C1 | 0.2669 (4) | 0.6082 (4) | 0.1840 (3) | 0.0464 (13) | |
H1 | 0.2864 | 0.6685 | 0.1832 | 0.056* | |
C2 | 0.2585 (4) | 0.4620 (4) | 0.2067 (3) | 0.0526 (14) | |
H2 | 0.2708 | 0.4044 | 0.2237 | 0.063* | |
C3 | 0.1891 (4) | 0.4850 (4) | 0.1641 (3) | 0.0501 (14) | |
H3 | 0.1447 | 0.4463 | 0.1471 | 0.060* | |
C4 | 0.38352 (8) | 0.54777 (5) | 0.26324 (6) | 0.073 (2) | |
H41 | 0.3957 | 0.4900 | 0.2839 | 0.109* | 0.590 (11) |
H42 | 0.3710 | 0.5923 | 0.2970 | 0.109* | 0.590 (11) |
H43 | 0.4362 | 0.5664 | 0.2381 | 0.109* | 0.590 (11) |
H4A | 0.3912 | 0.4890 | 0.2845 | 0.087* | 0.410 (11) |
H4B | 0.4364 | 0.5574 | 0.2355 | 0.087* | 0.410 (11) |
C5 | 0.13928 (7) | 0.62737 (8) | 0.11001 (5) | 0.090 (3) | |
H51 | 0.0914 | 0.5888 | 0.0926 | 0.136* | 0.410 (11) |
H52 | 0.1721 | 0.6536 | 0.0738 | 0.136* | 0.410 (11) |
H53 | 0.1110 | 0.6756 | 0.1357 | 0.136* | 0.410 (11) |
H5A | 0.1300 | 0.5909 | 0.0703 | 0.109* | 0.590 (11) |
H5B | 0.0821 | 0.6312 | 0.1324 | 0.109* | 0.590 (11) |
C6 | 0.3888 (12) | 0.6105 (11) | 0.3126 (9) | 0.066 | 0.410 (11) |
H61 | 0.4458 | 0.6040 | 0.3356 | 0.099* | 0.410 (11) |
H62 | 0.3396 | 0.6016 | 0.3433 | 0.099* | 0.410 (11) |
H63 | 0.3849 | 0.6705 | 0.2938 | 0.099* | 0.410 (11) |
C7 | 0.1525 (10) | 0.7140 (9) | 0.0898 (8) | 0.085 | 0.590 (11) |
H71 | 0.1101 | 0.7285 | 0.0550 | 0.127* | 0.590 (11) |
H72 | 0.2135 | 0.7206 | 0.0733 | 0.127* | 0.590 (11) |
H73 | 0.1434 | 0.7546 | 0.1267 | 0.127* | 0.590 (11) |