x | y | z | Uiso*/Ueq | ||
O1 | 0.6697 (5) | 0.7564 (5) | 0.02367 (18) | 0.0376 (8) | |
O2 | 0.5804 (5) | 0.9765 (5) | 0.09701 (19) | 0.0350 (7) | |
O3 | 0.2455 (4) | 0.5231 (5) | 0.35551 (16) | 0.0282 (6) | |
O4 | 0.2775 (4) | 0.5306 (4) | 0.64175 (16) | 0.0263 (6) | |
O5 | −0.1675 (4) | 0.3265 (4) | 0.93736 (17) | 0.0277 (7) | |
N1 | 0.6116 (4) | 0.8119 (5) | 0.0852 (2) | 0.0246 (7) | |
N2 | 0.3987 (4) | 0.8014 (5) | 0.37262 (18) | 0.0197 (7) | |
H2N | 0.4792 | 0.8744 | 0.3531 | 0.024* | |
N3 | 0.0451 (4) | 0.7137 (5) | 0.67641 (19) | 0.0198 (7) | |
H3N | −0.0181 | 0.8174 | 0.6646 | 0.024* | |
C1 | 0.4599 (5) | 0.5945 (6) | 0.2656 (2) | 0.0200 (8) | |
C2 | 0.5006 (5) | 0.7309 (6) | 0.2117 (2) | 0.0201 (7) | |
H2 | 0.4757 | 0.8598 | 0.2199 | 0.024* | |
C3 | 0.5793 (5) | 0.6713 (6) | 0.1453 (2) | 0.0214 (8) | |
C4 | 0.6237 (5) | 0.4862 (7) | 0.1322 (2) | 0.0249 (8) | |
H4 | 0.6775 | 0.4510 | 0.0860 | 0.030* | |
C5 | 0.5880 (5) | 0.3544 (6) | 0.1879 (2) | 0.0263 (9) | |
H5 | 0.6220 | 0.2271 | 0.1817 | 0.032* | |
C6 | 0.5021 (5) | 0.4077 (6) | 0.2532 (2) | 0.0223 (8) | |
H6 | 0.4718 | 0.3150 | 0.2899 | 0.027* | |
C7 | 0.3569 (5) | 0.6363 (6) | 0.3358 (2) | 0.0212 (8) | |
C8 | 0.3212 (5) | 0.8658 (6) | 0.4411 (2) | 0.0187 (8) | |
C9 | 0.2817 (5) | 0.7434 (6) | 0.5012 (2) | 0.0186 (7) | |
H9 | 0.3051 | 0.6129 | 0.4968 | 0.022* | |
C10 | 0.2080 (5) | 0.8120 (6) | 0.5675 (2) | 0.0190 (8) | |
C11 | 0.1753 (5) | 1.0041 (6) | 0.5751 (2) | 0.0207 (8) | |
H11 | 0.1239 | 1.0508 | 0.6202 | 0.025* | |
C12 | 0.2191 (5) | 1.1265 (6) | 0.5156 (2) | 0.0229 (8) | |
H12 | 0.1986 | 1.2574 | 0.5207 | 0.028* | |
C13 | 0.2922 (5) | 1.0588 (6) | 0.4492 (2) | 0.0213 (8) | |
H13 | 0.3225 | 1.1433 | 0.4093 | 0.026* | |
C14 | 0.1800 (5) | 0.6713 (6) | 0.6309 (2) | 0.0199 (8) | |
C15 | −0.0029 (5) | 0.6049 (6) | 0.7415 (2) | 0.0185 (8) | |
C16 | 0.0253 (5) | 0.4121 (6) | 0.7483 (2) | 0.0217 (8) | |
H16 | 0.0805 | 0.3463 | 0.7085 | 0.026* | |
C17 | −0.0274 (5) | 0.3165 (6) | 0.8134 (2) | 0.0217 (8) | |
H17 | −0.0067 | 0.1850 | 0.8181 | 0.026* | |
C18 | −0.1096 (5) | 0.4096 (6) | 0.8715 (2) | 0.0218 (8) | |
C19 | −0.1431 (6) | 0.6016 (6) | 0.8636 (2) | 0.0249 (9) | |
H19 | −0.2038 | 0.6659 | 0.9021 | 0.030* | |
C20 | −0.0880 (5) | 0.6982 (6) | 0.7997 (2) | 0.0236 (9) | |
H20 | −0.1082 | 0.8297 | 0.7954 | 0.028* | |
C21 | −0.1360 (6) | 0.1300 (7) | 0.9478 (3) | 0.0312 (10) | |
H21A | −0.1834 | 0.0882 | 0.9967 | 0.047* | |
H21B | −0.2001 | 0.0623 | 0.9015 | 0.047* | |
H21C | −0.0031 | 0.1045 | 0.9524 | 0.047* |