PROUT C.K ARMSTRONG R.A CARRUTHERS J.R FORREST J.G MURRAY-RUST P ROSSOTTI F.J.C J.CHEM.SOC.A C16 H18 CU1 O8 CU O O O O O O C C C C C C C C C C O O C C C C C C a1 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14 a15 a16 a17 a18 a19 a20 a21 a22 a23 a24 a25 6 3 3 2 2 1 1 3 2 3 2 3 3 2 2 2 2 1 1 2 2 2 2 2 2 0 0 0 0 0 2 2 0 2 0 2 0 0 1 1 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 a1 a1 a1 a1 a1 a1 a2 a2 a3 a3 a4 a5 a8 a8 a9 a10 a10 a11 a12 a13 a14 a15 a16 a17 a20 a21 a22 a23 a2 a3 a4 a5 a6 a7 a8 a9 a10 a11 a12 a13 a14 a15 a12 a16 a17 a13 a18 a19 a20 a21 a22 a23 a24 a24 a25 a25 -1 -1 -1 -1 1 1 1 -1 1 -1 -1 -1 -5 -5 -1 -5 -5 -1 2 2 -5 -5 -5 -5 -5 -5 -5 -5 16.26 7.28 23.99 90 90 110.4 0.113 Atom H16 removed from ATOM-list, for suspected coordinate error(s) C15 z -0.1763, not 0.1763 C5 z 0.1742, not 0.1762 C7 z 0.2151, not 0.2171 C14 z -0.138, not -0.135 C18 z -0.1739, not -0.1729 O13 y -0.1588, not 0.1588. Phenyl ring defined by C23-C28 have been interchanged in figure 2, the correct values areC23-C24 1.38,C24-C25 1.46, C25-C26 1.38, C26-C27 1.35, C27-C28 1.43 and C28-C231.40 1 0 0 0 0 1 0 0 0 0 1 0 -1 0 0 0.5 0 -1 0 0.5 0 0 1 0.5 CU CU C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H O O O O O O O O O O O O O O O C C C H H O H H C C C H C H C H H H CU1 CU2 C1 C11 C12 C13 C14 C15 C16 C17 C18 C2 C21 C22 C23 C24 C25 C26 C27 C28 C3 C4 C5 C6 C7 C8 H1 H11 H12 H13 H14 H15 H17 H18 H19 H2 H21 H22 H23 H24 H25 H26 H27 H28 H29 H3 H4 H5 H6 H7 H8 H9 O1 O11 O12 O13 O14 O2 O21 O22 O23 O24 O3 O4 O1B O3B O4B C1B C2B C3B H3B H9B O2B H1B H2B C4B C8B C5B H4B C7B H8B C6B H5B H7B H6B 0 0.3292 -0.053 0.3892 0.324 0.237 0.2049 0.1403 0.1165 0.1507 0.2112 0.0131 0.2774 0.3414 0.4266 0.4544 0.5173 0.5431 0.5154 0.4556 0.0961 0.1246 0.1858 0.211 0.182 0.1237 0.0691 0.3569 0.2702 0.2334 0.2277 0.1126 0.1303 0.2363 0.1759 -0.0163 0.3955 0.3087 0.4271 0.43 0.5429 0.5469 0.5401 0.4333 0.4776 -0.0954 0.1008 0.2114 0.2553 0.2038 0.1013 -0.152 -0.0681 0.4004 0.4312 0.2922 0.2316 -0.0929 0.2626 0.2369 0.3725 0.4251 0.0414 -0.0968 0.0681 -0.0414 0.0968 0.053 -0.0131 -0.0961 0.0954 0.152 0.0929 -0.0691 0.0163 -0.1246 -0.1237 -0.1858 -0.1008 -0.182 -0.1013 -0.211 -0.2114 -0.2038 -0.2553 0 0.0344 0.3147 -0.2747 -0.3182 -0.1653 -0.0155 -0.0114 -0.1569 -0.307 -0.315 0.344 0.3453 0.3634 0.192 0.0341 0.015 0.151 0.306 0.331 0.1754 0.0196 0.0056 0.1478 0.304 0.3214 0.4738 -0.3337 -0.45 -0.3034 0.1028 0.1031 -0.4211 -0.4338 -0.2175 0.3622 0.497 0.3636 0.3765 -0.0762 -0.1041 0.1341 0.414 0.4542 0.2929 -0.3382 -0.0962 -0.1127 0.1365 0.4148 0.4448 -0.2505 0.1738 -0.133 -0.387 -0.1588 -0.1673 0.4345 0.2098 0.4648 0.2034 0.2392 0.1788 -0.2018 -0.1738 -0.1788 0.2018 -0.3147 -0.344 -0.1754 0.3382 0.2505 -0.4345 -0.4738 -0.3622 -0.0196 -0.3214 -0.0056 0.0962 -0.304 -0.4448 -0.1478 0.1127 -0.4148 -0.1365 0 0.0004 0.0397 -0.0325 -0.0817 -0.1327 -0.138 -0.1763 -0.2162 -0.2146 -0.1739 0.0867 0.0426 0.0897 0.132 0.1302 0.1709 0.2134 0.2149 0.1744 0.1344 0.135 0.1742 0.2175 0.2151 0.1757 0.0782 -0.1192 -0.0735 0.0397 -0.1048 -0.1755 -0.2461 -0.1726 0.0169 0.1252 0.085 0.1285 -0.0349 0.0981 0.1678 0.2459 0.2477 0.1769 -0.0149 0.0376 0.1037 0.1752 0.2504 0.2493 0.1757 0.0159 0.0051 0.0005 -0.0272 -0.0889 0.0389 0.0363 0.0055 0.0415 0.089 -0.0393 0.0904 0.0384 -0.0051 -0.0904 -0.0384 -0.0397 -0.0867 -0.1344 -0.0376 -0.0159 -0.0363 -0.0782 -0.1252 -0.135 -0.1757 -0.1742 -0.1037 -0.2151 -0.1757 -0.2175 -0.1752 -0.2493 -0.2504