x | y | z | Uiso*/Ueq | ||
Mn1 | 0.500000 | 0.500000 | 0.500000 | 0.02633 (15) | |
C1 | 0.9223 (3) | 0.1967 (3) | 0.5954 (3) | 0.0385 (7) | |
O1 | 0.66323 (19) | 0.2610 (2) | 0.58767 (17) | 0.0294 (4) | |
N1 | 0.7920 (3) | 0.2213 (2) | 0.6544 (2) | 0.0306 (5) | |
C2 | 1.0513 (4) | 0.1617 (4) | 0.6641 (4) | 0.0526 (9) | |
H2 | 1.143547 | 0.147895 | 0.624004 | 0.063* | |
O2 | 0.6422 (2) | 0.5705 (2) | 0.35280 (18) | 0.0405 (5) | |
Mn2 | 0.54423 (4) | 0.10659 (4) | 0.65107 (4) | 0.02574 (12) | |
C3 | 1.0472 (4) | 0.1465 (4) | 0.7900 (4) | 0.0559 (9) | |
H3 | 1.135892 | 0.121710 | 0.836731 | 0.067* | |
O3 | 0.5590 (2) | 0.80401 (19) | 0.20131 (16) | 0.0292 (4) | |
Mn3 | 0.500000 | 0.000000 | 1.000000 | 0.02716 (15) | |
C4 | 0.9121 (4) | 0.1680 (4) | 0.8465 (3) | 0.0446 (8) | |
H4 | 0.907481 | 0.155806 | 0.933430 | 0.053* | |
O4 | 0.3972 (3) | 0.4521 (2) | 0.37791 (19) | 0.0434 (5) | |
O5 | 0.3654 (2) | 0.2403 (2) | 0.49693 (19) | 0.0389 (5) | |
C5 | 0.7842 (4) | 0.2072 (3) | 0.7767 (3) | 0.0375 (7) | |
H5 | 0.690486 | 0.224241 | 0.814678 | 0.045* | |
C6 | 0.9159 (4) | 0.2095 (4) | 0.4616 (3) | 0.0518 (9) | |
H6A | 0.866513 | 0.147157 | 0.458109 | 0.078* | |
H6B | 1.018458 | 0.174165 | 0.434390 | 0.078* | |
H6C | 0.858321 | 0.315728 | 0.404389 | 0.078* | |
O6 | 0.7494 (2) | −0.0675 (2) | 0.76008 (18) | 0.0411 (5) | |
C7 | 0.6334 (3) | 0.6596 (3) | 0.2404 (2) | 0.0292 (6) | |
O7 | 0.7340 (2) | −0.0951 (2) | 0.96318 (18) | 0.0391 (5) | |
O8 | 0.4469 (2) | −0.0610 (2) | 0.72192 (18) | 0.0381 (5) | |
C8 | 0.7129 (5) | 0.5940 (4) | 0.1464 (3) | 0.0695 (13) | |
H8A | 0.651688 | 0.650930 | 0.064547 | 0.104* | |
H8C | 0.728199 | 0.487456 | 0.179635 | 0.104* | |
H8B | 0.810839 | 0.600750 | 0.133554 | 0.104* | |
O9 | 0.4385 (3) | −0.1325 (2) | 0.93300 (18) | 0.0417 (5) | |
C9 | 0.3347 (4) | 0.3642 (3) | 0.4000 (3) | 0.0388 (7) | |
C10 | 0.2131 (5) | 0.4060 (4) | 0.3031 (4) | 0.0752 (13) | |
H10A | 0.227713 | 0.316316 | 0.288714 | 0.113* | |
H10B | 0.218744 | 0.485502 | 0.222086 | 0.113* | |
H10C | 0.113896 | 0.443323 | 0.335646 | 0.113* | |
O10 | 0.6635 (2) | 0.0116 (2) | 0.50856 (19) | 0.0347 (5) | |
H10D | 0.669 (4) | −0.076 (2) | 0.529 (3) | 0.052* | |
H10E | 0.615 (4) | 0.054 (4) | 0.436 (2) | 0.052* | |
C11 | 0.8010 (3) | −0.1286 (3) | 0.8738 (3) | 0.0324 (6) | |
C12 | 0.9586 (4) | −0.2532 (5) | 0.9039 (3) | 0.0574 (10) | |
H12B | 1.028728 | −0.212929 | 0.850872 | 0.086* | |
H12C | 0.959934 | −0.336348 | 0.885672 | 0.086* | |
H12A | 0.989418 | −0.291080 | 0.994697 | 0.086* | |
C13 | 0.4250 (3) | −0.1437 (3) | 0.8312 (3) | 0.0299 (6) | |
C14 | 0.3769 (5) | −0.2656 (4) | 0.8398 (3) | 0.0583 (10) | |
H14A | 0.291205 | −0.220931 | 0.777399 | 0.087* | |
H14C | 0.347239 | −0.310285 | 0.926417 | 0.087* | |
H14B | 0.461132 | −0.344649 | 0.821308 | 0.087* |