x | y | z | Uiso*/Ueq | Occ. (<1) | |
Sb1 | 0.73888 (3) | 0.19084 (2) | 0.69041 (2) | 0.03283 (12) | |
S1 | 0.64905 (15) | 0.01167 (10) | 0.80137 (9) | 0.0414 (3) | |
S2 | 0.51359 (13) | 0.30840 (9) | 0.67415 (9) | 0.0380 (3) | |
S3 | 0.86596 (14) | 0.19636 (10) | 0.52265 (9) | 0.0416 (3) | |
S4 | 0.90553 (14) | 0.24527 (12) | 0.76901 (10) | 0.0461 (3) | |
Co1 | 0.500000 | 0.000000 | 1.000000 | 0.0350 (2) | |
N1 | 0.6290 (4) | −0.1388 (3) | 1.0629 (3) | 0.0392 (8) | |
H1 | 0.583701 | −0.171109 | 1.141506 | 0.047* | |
C1 | 0.7871 (6) | −0.1025 (5) | 1.0528 (4) | 0.0461 (11) | |
H1A | 0.847663 | −0.085872 | 0.979114 | 0.055* | |
H1B | 0.843932 | −0.162998 | 1.103578 | 0.055* | |
C2 | 0.7700 (6) | 0.0016 (5) | 1.0773 (4) | 0.0465 (11) | |
H2A | 0.720658 | −0.016978 | 1.153611 | 0.056* | |
H2B | 0.874555 | 0.032869 | 1.063722 | 0.056* | |
N2 | 0.6701 (5) | 0.0849 (3) | 1.0071 (3) | 0.0391 (8) | |
H2 | 0.736736 | 0.114228 | 0.933522 | 0.047* | |
C3 | 0.6268 (7) | 0.1831 (4) | 1.0369 (4) | 0.0465 (11) | |
H3A | 0.723689 | 0.218535 | 1.033103 | 0.056* | |
H3B | 0.567730 | 0.157340 | 1.111845 | 0.056* | |
C4 | 0.5275 (7) | 0.2697 (4) | 0.9642 (4) | 0.0502 (12) | |
H4A | 0.584251 | 0.290889 | 0.889012 | 0.060* | |
H4B | 0.515488 | 0.338203 | 0.980459 | 0.060* | |
C5 | 0.3653 (6) | 0.2311 (4) | 0.9738 (4) | 0.0462 (11) | |
H5A | 0.309991 | 0.205729 | 1.049576 | 0.055* | |
H5B | 0.304013 | 0.295721 | 0.930767 | 0.055* | |
Co2 | 0.500000 | 0.500000 | 0.500000 | 0.0342 (2) | |
N11 | 0.3450 (4) | 0.4238 (3) | 0.4693 (3) | 0.0375 (8) | |
H11 | 0.350102 | 0.342674 | 0.518595 | 0.045* | |
C11 | 0.1850 (5) | 0.4666 (4) | 0.5023 (4) | 0.0422 (10) | |
H11A | 0.105455 | 0.411439 | 0.515475 | 0.051* | |
H11B | 0.160604 | 0.538662 | 0.445200 | 0.051* | |
C12 | 0.1825 (5) | 0.4840 (4) | 0.6041 (4) | 0.0422 (10) | |
H12A | 0.083455 | 0.523577 | 0.622556 | 0.051* | |
H12B | 0.188964 | 0.410337 | 0.664261 | 0.051* | |
N12 | 0.3180 (4) | 0.5518 (3) | 0.5857 (3) | 0.0370 (8) | |
H12 | 0.291146 | 0.630110 | 0.537533 | 0.044* | |
C13 | 0.3355 (6) | 0.5600 (4) | 0.6854 (4) | 0.0433 (10) | |
H13A | 0.348209 | 0.483093 | 0.739725 | 0.052* | |
H13B | 0.238416 | 0.594863 | 0.713526 | 0.052* | |
C14 | 0.4744 (7) | 0.6285 (5) | 0.6695 (5) | 0.0500 (12) | |
H14A | 0.471829 | 0.639111 | 0.736564 | 0.060* | |
H14B | 0.464296 | 0.703873 | 0.612383 | 0.060* | |
C15 | 0.6317 (6) | 0.5751 (4) | 0.6397 (4) | 0.0435 (10) | |
H15A | 0.717003 | 0.616669 | 0.643320 | 0.052* | |
H15B | 0.637578 | 0.496295 | 0.691914 | 0.052* | |
Co3 | 1.000000 | 0.000000 | 0.500000 | 0.0441 (2) | |
N21 | 0.8192 (5) | −0.0196 (3) | 0.4448 (3) | 0.0409 (9) | |
H21 | 0.851395 | −0.081969 | 0.418885 | 0.049* | |
C21 | 0.6910 (6) | −0.0636 (5) | 0.5384 (5) | 0.0480 (11) | |
H21A | 0.610940 | −0.097814 | 0.520863 | 0.058* | |
H21B | 0.639594 | −0.001829 | 0.559812 | 0.058* | |
C22 | 0.7616 (6) | −0.1511 (4) | 0.6284 (4) | 0.0484 (12) | |
H22A | 0.680551 | −0.178519 | 0.694862 | 0.058* | |
H22B | 0.805027 | −0.216022 | 0.609610 | 0.058* | |
N22 | 0.8886 (5) | −0.0960 (3) | 0.6442 (3) | 0.0401 (9) | |
H22 | 0.833782 | −0.042725 | 0.677357 | 0.048* | |
C23 | 0.9780 (7) | −0.1761 (4) | 0.7226 (4) | 0.0477 (12) | |
H23A | 1.027418 | −0.235259 | 0.696736 | 0.057* | |
H23B | 0.904885 | −0.213090 | 0.791464 | 0.057* | |
C24 | 1.1039 (7) | −0.1201 (5) | 0.7413 (4) | 0.0549 (13) | |
H24A | 1.148426 | −0.175116 | 0.802670 | 0.066* | |
H24B | 1.055165 | −0.056814 | 0.761253 | 0.066* | |
C25 | 1.2359 (6) | −0.0757 (5) | 0.6455 (4) | 0.0496 (12) | |
H25A | 1.320806 | −0.049907 | 0.666612 | 0.060* | |
H25B | 1.279912 | −0.137189 | 0.621601 | 0.060* | |
O1 | 0.7600 (5) | −0.1823 (3) | 0.3619 (3) | 0.0554 (9) | |
H1C | 0.704099 | −0.205901 | 0.333522 | 0.08 (2)* | |
H1D | 0.850839 | −0.202701 | 0.339072 | 0.10 (3)* | |
N31 | 0.748 (3) | 0.4588 (19) | 1.0545 (11) | 0.116 (7) | 0.5 |
C31 | 0.815 (5) | 0.457 (4) | 0.9743 (13) | 0.101 (7) | 0.5 |
C32 | 0.908 (4) | 0.469 (4) | 0.8707 (12) | 0.090 (7) | 0.5 |
H32A | 0.899961 | 0.547550 | 0.820009 | 0.135* | 0.5 |
H32B | 0.869880 | 0.419111 | 0.844728 | 0.135* | 0.5 |
H32C | 1.018580 | 0.449588 | 0.876821 | 0.135* | 0.5 |
N31' | 0.814 (3) | 0.4114 (18) | 1.0734 (10) | 0.112 (7) | 0.5 |
C31' | 0.833 (5) | 0.452 (4) | 0.9817 (11) | 0.093 (7) | 0.5 |
C32' | 0.854 (5) | 0.488 (4) | 0.8670 (12) | 0.122 (12) | 0.5 |
H32D | 0.943593 | 0.537807 | 0.831978 | 0.183* | 0.5 |
H32E | 0.758528 | 0.529186 | 0.843259 | 0.183* | 0.5 |
H32F | 0.873030 | 0.422251 | 0.847836 | 0.183* | 0.5 |