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