x | y | z | Uiso*/Ueq | ||
O1 | 1.1170 (5) | −0.00275 (12) | 1.2736 (5) | 0.0774 (11) | |
O2 | 0.8469 (5) | −0.04330 (11) | 1.3342 (4) | 0.0566 (8) | |
H2 | 0.9346 | −0.0664 | 1.3719 | 0.085* | |
O3 | 0.9237 (4) | 0.37442 (9) | 0.5194 (3) | 0.0366 (6) | |
O4 | 1.1711 (5) | 0.33930 (12) | 1.0182 (3) | 0.0618 (9) | |
O5 | 0.9113 (6) | 0.38681 (13) | 0.8677 (4) | 0.0659 (9) | |
O6 | 1.0105 (5) | 0.15561 (11) | 0.8787 (3) | 0.0527 (7) | |
O7 | 0.9511 (5) | 0.13208 (10) | 0.6075 (3) | 0.0507 (7) | |
O8 | 0.9119 (4) | 0.26246 (10) | 0.1693 (3) | 0.0456 (6) | |
O9 | 0.7415 (5) | 0.33288 (10) | 0.1914 (3) | 0.0489 (7) | |
O10 | 0.5060 (4) | 0.11319 (9) | 0.8159 (3) | 0.0379 (6) | |
O11 | 0.4555 (4) | 0.23048 (10) | 1.1305 (3) | 0.0443 (6) | |
O12 | 0.6326 (5) | 0.16004 (10) | 1.1346 (3) | 0.0505 (7) | |
O13 | 0.4413 (5) | 0.35254 (9) | 0.6731 (4) | 0.0529 (7) | |
O14 | 0.3963 (5) | 0.32377 (10) | 0.4098 (3) | 0.0522 (7) | |
O15 | 0.2242 (5) | 0.14022 (12) | 0.3056 (3) | 0.0565 (8) | |
O16 | 0.4623 (6) | 0.09005 (11) | 0.4743 (4) | 0.0668 (9) | |
N1 | 0.8717 (5) | 0.07237 (10) | 1.0875 (4) | 0.0354 (6) | |
H1A | 0.7843 | 0.0987 | 1.0431 | 0.053* | |
H1B | 0.8912 | 0.0535 | 1.0000 | 0.053* | |
H1C | 0.9959 | 0.0848 | 1.1535 | 0.053* | |
N2 | 0.4952 (5) | 0.00857 (12) | 0.7727 (4) | 0.0380 (7) | |
N3 | 0.4987 (6) | −0.07402 (13) | 0.7471 (5) | 0.0590 (10) | |
H3 | 0.4956 | −0.1045 | 0.7020 | 0.071* | |
N4 | 1.0229 (5) | 0.34810 (12) | 0.8865 (4) | 0.0388 (7) | |
N5 | 0.9722 (4) | 0.16635 (11) | 0.7214 (4) | 0.0353 (7) | |
N6 | 0.8457 (5) | 0.29442 (11) | 0.2552 (3) | 0.0322 (6) | |
N7 | 0.5317 (4) | 0.19734 (11) | 1.0568 (3) | 0.0312 (6) | |
N8 | 0.4235 (4) | 0.31696 (11) | 0.5679 (4) | 0.0315 (6) | |
N9 | 0.3649 (5) | 0.13122 (11) | 0.4434 (3) | 0.0364 (7) | |
C1 | 0.9350 (6) | −0.00520 (14) | 1.2718 (5) | 0.0423 (9) | |
C2 | 0.7771 (6) | 0.03902 (13) | 1.1981 (4) | 0.0344 (7) | |
C3 | 0.5503 (5) | 0.02145 (14) | 1.0983 (4) | 0.0365 (8) | |
H3A | 0.4943 | 0.0022 | 1.1793 | 0.044* | |
H3B | 0.4629 | 0.0522 | 1.0624 | 0.044* | |
C4 | 0.5280 (5) | −0.01146 (13) | 0.9395 (4) | 0.0331 (7) | |
C5 | 0.4757 (6) | −0.03046 (16) | 0.6596 (5) | 0.0493 (10) | |
C6 | 0.5283 (7) | −0.06396 (16) | 0.9212 (5) | 0.0504 (10) | |
C7 | 0.9258 (5) | 0.32737 (12) | 0.5650 (4) | 0.0256 (6) | |
C8 | 0.9775 (5) | 0.30948 (13) | 0.7450 (4) | 0.0283 (7) | |
C9 | 0.9939 (5) | 0.25863 (13) | 0.7963 (4) | 0.0275 (7) | |
H9 | 1.0308 | 0.2500 | 0.9151 | 0.033* | |
C10 | 0.9549 (5) | 0.22013 (12) | 0.6693 (4) | 0.0265 (6) | |
C11 | 0.9070 (4) | 0.23282 (12) | 0.4924 (4) | 0.0259 (6) | |
H11 | 0.8856 | 0.2068 | 0.4077 | 0.031* | |
C12 | 0.8915 (5) | 0.28421 (11) | 0.4435 (4) | 0.0235 (6) | |
C13 | 0.4825 (5) | 0.15872 (12) | 0.7585 (4) | 0.0260 (6) | |
C14 | 0.5012 (5) | 0.20440 (12) | 0.8692 (4) | 0.0232 (6) | |
C15 | 0.4816 (5) | 0.25485 (12) | 0.8099 (4) | 0.0246 (6) | |
H15 | 0.4977 | 0.2825 | 0.8884 | 0.030* | |
C16 | 0.4375 (5) | 0.26384 (12) | 0.6310 (4) | 0.0237 (6) | |
C17 | 0.3974 (4) | 0.22294 (12) | 0.5116 (4) | 0.0247 (6) | |
H17 | 0.3562 | 0.2293 | 0.3910 | 0.030* | |
C18 | 0.4195 (5) | 0.17329 (12) | 0.5740 (4) | 0.0249 (6) | |
O17W | 1.0107 (7) | 0.43238 (13) | 0.2418 (5) | 0.0724 (10) | |
O18W | 1.0051 (8) | 0.03423 (14) | 0.8230 (5) | 0.0779 (11) | |
H17A | 1.006 (14) | 0.415 (3) | 0.150 (7) | 0.18 (4)* | |
H17B | 1.04 (2) | 0.411 (3) | 0.325 (9) | 0.31 (7)* | |
H18A | 1.001 (9) | 0.0022 (8) | 0.808 (7) | 0.086 (19)* | |
H18B | 0.977 (15) | 0.049 (2) | 0.726 (5) | 0.19 (4)* | |
H2A | 0.763 (6) | 0.0623 (16) | 1.296 (5) | 0.039 (10)* | |
H6 | 0.539 (7) | −0.0916 (19) | 0.999 (6) | 0.064 (13)* | |
H5 | 0.455 (7) | −0.029 (2) | 0.536 (6) | 0.068 (13)* | |
H2B | 0.479 (7) | 0.0432 (19) | 0.751 (5) | 0.053 (12)* |