REMA Input SHELXS/L INS file: step1.pdb REMA Parameters were exchanged from INS file to PDB format at 29-JUL-00 REMA TITL Macrosphelide C: C16H22O7 P212121 Z=4 (326.35) a/2 REMA CELL 1.5418 10.51415 28.4605 5.8595 90. 90. 90. REMA ZERR 4 .0020 .0023 .0020 0. 0. 0. REMA LATT -1 REMA REM 19 4 4 P212121 ORTHORHOMBIC REMA SYMM 0.5-X,-Y,0.5+Z REMA SYMM -X,0.5+Y,0.5-Z REMA SYMM 0.5+X,0.5-Y,-Z REMA SFAC C H O REMA UNIT 64 88 28 REMA WGHT 0.044100 0.674000 REMA FVAR 7.17629 REMA CRYST1 10.514 28.461 5.859 90.00 90.00 90.00 P 212121 4 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.095110 0.000000 0.000000 0.00000 SCALE2 0.000000 0.035136 0.000000 0.00000 SCALE3 0.000000 0.000000 0.170663 0.00000 ATOM 1 C1 AAA 1 6.724 1.732 1.248 1.00 4.57 ATOM 2 O1 AAA 1 7.106 1.373 0.168 1.00 6.84 ATOM 3 C2 AAA 1 7.584 1.859 2.478 1.00 5.44 ATOM 4 H2A AAA 1 7.247 2.589 3.020 1.00 3.95 ATOM 5 H2B AAA 1 7.503 1.045 3.000 1.00 3.95 ATOM 6 C3 AAA 1 9.030 2.102 2.192 1.00 5.58 ATOM 7 H3 AAA 1 9.374 1.413 1.586 1.00 3.95 ATOM 8 O4 AAA 1 9.059 3.405 1.538 1.00 5.86 ATOM 9 C5 AAA 1 10.106 3.693 0.777 1.00 6.50 ATOM 10 O5 AAA 1 11.070 2.984 0.662 1.00 9.12 ATOM 11 C7 AAA 1 8.880 5.707 0.092 1.00 6.09 ATOM 12 H7 AAA 1 8.181 5.409 0.629 1.00 3.95 ATOM 13 C8 AAA 1 8.645 6.972 -0.697 1.00 6.92 ATOM 14 H8A AAA 1 9.500 7.338 -0.972 1.00 3.95 ATOM 15 H8B AAA 1 8.211 7.627 -0.127 1.00 3.95 ATOM 16 C9 AAA 1 7.790 6.734 -1.919 1.00 5.61 ATOM 17 H9 AAA 1 8.293 6.193 -2.563 1.00 3.95 ATOM 18 O10 AAA 1 6.654 5.968 -1.438 1.00 4.95 ATOM 19 C11 AAA 1 5.969 5.266 -2.342 1.00 4.45 ATOM 20 O11 AAA 1 6.161 5.358 -3.531 1.00 6.46 ATOM 21 C12 AAA 1 4.963 4.381 -1.749 1.00 4.44 ATOM 22 H12 AAA 1 4.316 4.028 -2.316 1.00 3.95 ATOM 23 C13 AAA 1 4.902 4.048 -0.484 1.00 4.12 ATOM 24 H13 AAA 1 5.545 4.396 0.090 1.00 3.95 ATOM 25 C14 AAA 1 3.863 3.143 0.094 1.00 4.59 ATOM 26 H14 AAA 1 3.453 3.589 0.864 1.00 3.95 ATOM 27 O14 AAA 1 2.858 2.894 -0.873 1.00 6.55 ATOM 28 H4A AAA 1 2.122 2.900 -0.511 1.00 3.95 ATOM 29 C15 AAA 1 4.429 1.800 0.550 1.00 4.66 ATOM 30 H15 AAA 1 4.794 1.307 -0.214 1.00 3.95 ATOM 31 O16 AAA 1 5.470 2.056 1.527 1.00 4.72 ATOM 32 C17 AAA 1 3.387 0.961 1.272 1.00 6.87 ATOM 33 H20 AAA 1 3.779 0.127 1.542 1.00 3.95 ATOM 34 H21 AAA 1 2.649 0.792 0.682 1.00 3.95 ATOM 35 H22 AAA 1 3.076 1.434 2.047 1.00 3.95 ATOM 36 C18 AAA 1 7.330 8.009 -2.592 1.00 7.68 ATOM 37 H23 AAA 1 6.799 7.791 -3.361 1.00 3.95 ATOM 38 H24 AAA 1 8.095 8.521 -2.865 1.00 3.95 ATOM 39 H25 AAA 1 6.804 8.524 -1.975 1.00 3.95 ATOM 40 C19 AAA 1 9.864 2.151 3.444 1.00 8.09 ATOM 41 H26 AAA 1 10.783 2.303 3.211 1.00 3.95 ATOM 42 H27 AAA 1 9.787 1.317 3.913 1.00 3.95 ATOM 43 H28 AAA 1 9.554 2.864 4.007 1.00 3.95 ATOM 44 C6 AAA 1 9.978 4.989 0.092 1.00 7.37 ATOM 45 H6 AAA 1 10.717 5.317 -0.367 1.00 3.95 CONECT 1 2 3 31 CONECT 3 4 5 6 CONECT 6 7 8 40 CONECT 8 9 CONECT 9 10 44 CONECT 11 12 13 44 CONECT 13 14 15 16 CONECT 16 17 18 36 CONECT 18 19 CONECT 19 20 21 CONECT 21 22 23 CONECT 23 24 25 CONECT 25 26 27 29 CONECT 27 28 CONECT 29 30 31 32 CONECT 32 33 34 35 CONECT 36 37 38 39 CONECT 40 41 42 43 CONECT 44 45 END