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. 2022 Feb 3;78(Pt 3):270–274. doi: 10.1107/S2056989022001074
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