#
# fcf, LIST 4 option, 
# written by MOPRO.11
#
data_mol
_shelx_title ' written by MoPro.12'
_shelx_refln_list_code        4
_shelx_F_calc_maximum      173.99
_exptl_crystal_F_000       544.00
_reflns_d_resolution_high  0.4562

loop_
 _symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a     8.5755
_cell_length_b    10.1627
_cell_length_c    14.2676
_cell_angle_alpha  90.000
_cell_angle_beta   95.249
_cell_angle_gamma  90.000


loop_ 
 _refln_index_h 
 _refln_index_k 
 _refln_index_l 
 _refln_F_squared_calc 
 _refln_F_squared_meas 
 _refln_F_squared_sigma
 _refln_observed_status

-18  0  2  38.930  39.790  0.786  o 
-18  0  8  6.838  7.112  1.556  o 
-18  0  10  4.905  5.537  1.450  o 
-18  1  1  28.308  27.243  0.928  o 
-18  1  2  0.037  0.633  0.506  o 
-18  1  3  9.811  9.870  0.675  o 
-18  1  4  3.122  2.162  0.596  o 
-18  1  5  0.129  0.309  0.295  o 
-18  1  6  1.426  0.126  0.152  o 
-18  1  7  1.291  1.203  1.090  o 
-18  1  8  0.117  0.427  0.432  o 
-18  1  9  1.849  2.222  0.684  o 
-18  1  10  9.942  12.110  1.332  o 
-18  1  11  0.234  0.117  0.142  o 
-18  2  1  8.181  7.734  0.496  o 
-18  2  2  4.294  4.628  0.493  o 
-18  2  3  0.834  1.720  1.049  o 
-18  2  4  13.246  13.511  0.479  o 
-18  2  5  0.018  0.096  0.124  o 
-18  2  6  11.728  11.698  0.732  o 
-18  2  7  2.080  2.378  0.757  o 
-18  2  8  0.630  0.271  0.267  o 
-18  2  9  0.046  0.236  0.241  o 
-18  2  10  2.954  2.387  0.722  o 
-18  2  11  0.277  0.245  0.249  o 
-18  3  1  0.000  0.158  0.181  o 
-18  3  2  15.746  16.458  1.189  o 
-18  3  3  1.553  1.636  0.532  o 
-18  3  4  0.072  0.631  0.440  o 
-18  3  5  16.153  16.879  0.620  o 
-18  3  6  6.342  7.270  0.507  o 
-18  3  7  7.016  6.821  0.461  o 
-18  3  8  0.033  0.210  0.217  o 
-18  3  9  0.913  1.108  1.130  o 
-18  3  10  0.834  0.182  0.201  o 
-18  4  1  0.009  0.340  0.316  o 
-18  4  2  3.587  5.047  0.572  o 
-18  4  3  51.633  55.431  1.345  o 
-18  4  4  55.984  61.165  0.964  o 
-18  4  5  5.103  5.123  1.459  o 
-18  4  6  4.604  5.079  0.519  o 
-18  4  7  0.146  0.205  0.218  o 
-18  4  8  1.809  1.564  0.624  o 
-18  4  9  2.407  1.663  0.646  o 
-18  5  1  11.891  13.513  1.135  o 
-18  5  2  26.300  27.463  0.557  o 
-18  5  4  68.203  74.148  0.954  o 
-18  5  5  1.237  2.905  0.563  o 
-18  5  6  4.387  5.960  0.733  o 
-18  5  7  5.416  5.845  1.060  o 
-18  6  1  2.760  2.116  1.242  o 
-18  6  2  5.885  4.375  0.737  o 
-18  6  3  2.943  2.730  0.662  o 
-18  6  5  1.632  2.657  0.565  o 
-17  0  1  7.486  6.591  1.781  o 
-17  0  3  5.475  5.669  1.652  o 
-17  0  5  7.387  6.307  1.508  o 
-17  0  7  79.261  79.079  1.924  o 
-17  0  9  20.700  20.924  1.474  o 
-17  0  11  0.121  2.505  1.428  o 
-17  0  13  87.444  90.640  1.916  o 
-17  1  1  2.469  1.321  0.998  o 
-17  1  2  3.175  1.643  0.826  o 
-17  1  3  0.333  0.274  0.273  o 
-17  1  5  3.588  2.478  0.759  o 
-17  1  6  32.553  31.917  1.557  o 
-17  1  7  0.249  0.210  0.223  o 
-17  1  10  0.023  0.320  0.308  o 
-17  1  11  6.121  6.087  0.595  o 
-17  1  12  14.728  15.976  0.679  o 
-17  1  13  13.894  16.857  0.643  o 
-17  1  14  87.934  94.248  1.150  o 
-17  1  15  5.653  6.783  0.563  o 
-17  2  1  7.952  8.021  0.717  o 
-17  2  2  2.238  1.733  0.712  o 
-17  2  3  0.044  0.090  0.118  o 
-17  2  4  0.081  0.190  0.204  o 
-17  2  5  13.657  13.352  0.780  o 
-17  2  6  1.502  1.172  1.210  o 
-17  2  8  1.476  0.642  0.635  o 
-17  2  9  7.769  7.504  1.571  o 
-17  2  10  0.335  0.300  0.291  o 
-17  2  12  1.364  1.154  0.605  o 
-17  2  13  6.132  7.699  0.655  o 
-17  2  14  1.904  1.331  0.681  o 
-17  2  15  0.482  0.970  0.881  o 
-17  3  1  13.490  13.739  0.497  o 
-17  3  2  17.245  15.922  0.697  o 
-17  3  3  18.734  21.187  0.606  o 
-17  3  4  40.946  43.747  0.618  o 
-17  3  5  5.832  6.474  0.554  o 
-17  3  6  1.619  1.545  0.444  o 
-17  3  7  7.921  7.622  0.601  o 
-17  3  8  0.039  0.520  0.533  o 
-17  3  10  12.359  10.760  0.846  o 
-17  3  11  0.115  0.287  0.280  o 
-17  3  12  12.179  12.364  0.756  o 
-17  3  13  0.263  0.434  0.421  o 
-17  3  14  0.003  0.165  0.186  o 
-17  3  15  0.179  0.141  0.166  o 
-17  4  1  1.297  1.966  1.094  o 
-17  4  2  1.384  4.789  0.631  o 
-17  4  3  148.487  154.928  1.655  o 
-17  4  4  73.196  80.779  0.933  o 
-17  4  5  42.860  46.257  0.869  o 
-17  4  6  1.196  1.608  0.479  o 
-17  4  7  0.041  0.284  0.281  o 
-17  4  8  0.654  0.070  0.098  o 
-17  4  9  6.591  5.541  0.596  o 
-17  4  10  0.020  0.278  0.272  o 
-17  4  11  48.919  52.085  1.570  o 
-17  4  12  14.176  14.172  0.670  o 
-17  4  13  0.005  0.261  0.262  o 
-17  4  14  0.000  0.626  0.633  o 
-17  5  1  17.087  19.093  2.041  o 
-17  5  2  26.320  27.409  0.610  o 
-17  5  3  0.057  2.874  0.389  o 
-17  5  4  30.240  33.509  0.789  o 
-17  5  5  43.393  46.621  1.535  o 
-17  5  6  9.973  10.545  0.646  o 
-17  5  7  3.676  3.746  0.625  o 
-17  5  8  8.125  8.710  0.691  o 
-17  5  9  11.088  11.027  1.212  o 
-17  5  10  5.659  4.304  0.683  o 
-17  5  11  1.427  1.064  0.382  o 
-17  5  12  4.750  4.205  0.658  o 
-17  5  13  3.345  1.341  1.185  o 
-17  6  1  33.300  34.639  1.619  o 
-17  6  2  0.245  0.626  0.542  o 
-17  6  3  1.326  1.217  1.036  o 
-17  6  4  2.929  1.679  1.372  o 
-17  6  5  25.075  28.280  1.473  o 
-17  6  6  0.141  0.296  0.285  o 
-17  6  7  7.635  7.169  0.667  o 
-17  6  8  0.107  0.214  0.226  o 
-17  6  9  2.301  1.931  1.235  o 
-17  6  10  1.209  0.284  0.277  o 
-17  6  11  6.336  5.822  0.619  o 
-17  6  12  2.225  1.277  1.300  o 
-17  7  3  2.182  1.346  0.551  o 
-17  7  4  3.898  3.017  0.561  o 
-17  7  5  1.220  0.288  0.281  o 
-17  7  6  0.080  0.167  0.187  o 
-17  7  7  6.896  5.461  0.695  o 
-17  7  8  0.423  0.064  0.065  o 
-17  7  9  1.619  1.315  0.984  o 
-17  7  10  1.217  1.574  0.722  o 
-17  7  11  1.867  2.449  1.256  o 
-17  8  1  48.173  50.112  1.422  o 
-17  8  2  0.165  0.269  0.265  o 
-17  8  3  6.950  7.160  0.649  o 
-17  8  5  0.187  0.138  0.122  o 
-17  8  6  1.498  1.347  0.886  o 
-17  8  7  0.719  0.135  0.157  o 
-17  8  8  22.179  23.933  1.316  o 
-17  9  1  13.931  12.654  1.417  o 
-17  9  2  5.011  2.940  1.625  o 
-17  9  3  0.146  0.001  0.001  o 
-17  9  5  1.789  1.806  1.287  o 
-16  0  2  55.047  56.984  1.544  o 
-16  0  6  2.314  14.416  5.388  o 
-16  0  8  28.823  29.643  1.515  o 
-16  0  10  0.250  0.654  0.675  o 
-16  0  16  0.644  0.758  0.677  o 
-16  0  18  0.000  0.132  0.157  o 
-16  1  1  0.090  1.499  0.979  o 
-16  1  2  27.048  27.543  0.660  o 
-16  1  3  1.281  0.652  0.461  o 
-16  1  4  2.003  0.833  0.623  o 
-16  1  5  10.032  9.129  0.824  o 
-16  1  6  4.572  2.987  1.838  o 
-16  1  8  4.568  4.098  0.838  o 
-16  1  9  1.236  0.118  0.143  o 
-16  1  10  5.572  6.984  1.372  o 
-16  1  11  3.057  3.533  1.280  o 
-16  1  12  6.617  7.201  0.669  o 
-16  1  13  0.274  2.482  0.440  o 
-16  1  14  30.696  34.424  1.760  o 
-16  1  15  2.601  2.733  0.570  o 
-16  1  16  2.957  3.258  0.548  o 
-16  1  17  1.568  0.996  0.589  o 
-16  1  18  1.433  0.925  0.610  o 
-16  2  1  22.928  23.712  0.562  o 
-16  2  2  11.489  12.630  0.607  o 
-16  2  3  8.788  8.878  0.760  o 
-16  2  4  10.261  10.481  0.829  o 
-16  2  5  7.608  7.602  0.744  o 
-16  2  6  10.748  10.706  0.795  o 
-16  2  7  0.520  0.693  0.542  o 
-16  2  8  7.176  6.757  0.790  o 
-16  2  9  0.246  0.063  0.092  o 
-16  2  10  1.089  0.634  0.642  o 
-16  2  11  10.216  10.649  1.525  o 
-16  2  12  7.164  9.914  1.317  o 
-16  2  13  0.035  0.878  0.642  o 
-16  2  14  0.294  0.625  0.404  o 
-16  2  15  6.304  5.613  0.730  o 
-16  2  16  2.147  1.424  1.443  o 
-16  2  17  1.680  0.296  0.286  o 
-16  3  1  0.247  1.016  0.610  o 
-16  3  2  17.917  19.780  0.800  o 
-16  3  3  8.343  9.248  0.658  o 
-16  3  4  22.693  24.758  1.465  o 
-16  3  5  9.445  8.784  0.789  o 
-16  3  6  0.185  0.269  0.272  o 
-16  3  8  9.591  9.339  0.627  o 
-16  3  9  1.616  0.139  0.163  o 
-16  3  10  1.027  0.118  0.146  o 
-16  3  11  1.986  0.154  0.178  o 
-16  3  12  2.704  1.527  1.143  o 
-16  3  13  3.099  1.935  0.745  o 
-16  3  14  0.577  0.363  0.337  o 
-16  3  15  4.379  2.833  1.420  o 
-16  3  16  2.480  2.312  1.343  o 
-16  3  17  7.887  6.722  0.720  o 
-16  3  18  0.360  1.337  0.884  o 
-16  4  1  9.229  9.978  1.041  o 
-16  4  2  3.885  6.732  1.051  o 
-16  4  3  11.423  12.301  0.736  o 
-16  4  4  1.534  2.722  0.866  o 
-16  4  5  1.032  1.126  0.985  o 
-16  4  6  2.778  2.891  1.000  o 
-16  4  7  0.257  0.352  0.326  o 
-16  4  10  1.553  0.756  0.580  o 
-16  4  11  0.026  0.048  0.048  o 
-16  4  12  2.968  0.924  0.880  o 
-16  4  13  7.954  6.605  0.714  o 
-16  4  17  19.158  18.461  1.286  o 
-16  5  1  97.705  102.014  1.268  o 
-16  5  2  98.714  103.373  1.108  o 
-16  5  3  20.084  22.095  0.768  o 
-16  5  4  19.477  20.436  0.761  o 
-16  5  5  0.228  3.256  1.748  o 
-16  5  7  12.283  11.397  1.336  o 
-16  5  8  5.585  3.914  1.024  o 
-16  5  9  17.291  16.247  1.127  o 
-16  5  10  37.949  39.370  1.561  o 
-16  5  12  5.431  4.932  1.517  o 
-16  5  13  2.930  1.281  1.285  o 
-16  5  14  0.794  0.220  0.232  o 
-16  5  17  0.128  0.105  0.134  o 
-16  6  1  55.564  58.170  2.040  o 
-16  6  2  129.811  137.069  1.537  o 
-16  6  3  5.481  6.874  0.527  o 
-16  6  5  6.168  4.418  1.544  o 
-16  6  6  4.289  2.040  1.031  o 
-16  6  8  4.478  2.326  1.624  o 
-16  6  9  13.085  12.112  1.407  o 
-16  6  10  19.282  20.111  1.363  o 
-16  6  11  2.010  1.471  0.802  o 
-16  6  12  9.252  10.015  0.651  o 
-16  6  13  1.185  0.152  0.172  o 
-16  6  14  1.061  1.065  0.747  o 
-16  6  15  0.302  1.493  0.964  o 
-16  6  16  2.624  1.592  1.052  o 
-16  7  1  6.610  5.787  1.297  o 
-16  7  2  1.819  2.701  0.942  o 
-16  7  3  7.384  6.346  1.501  o 
-16  7  4  12.342  11.709  1.490  o 
-16  7  5  0.584  0.445  0.460  o 
-16  7  6  0.010  0.095  0.125  o 
-16  7  7  5.735  6.141  1.474  o 
-16  7  8  0.506  0.081  0.068  o 
-16  7  10  5.476  4.820  1.398  o 
-16  7  11  2.170  1.788  1.223  o 
-16  7  12  8.889  7.356  1.380  o 
-16  7  13  11.153  10.887  1.400  o 
-16  7  15  6.137  6.365  1.230  o 
-16  8  1  4.428  3.810  0.780  o 
-16  8  2  1.660  1.175  0.767  o 
-16  8  3  0.467  0.257  0.261  o 
-16  8  4  3.541  3.604  1.601  o 
-16  8  5  1.362  0.168  0.191  o 
-16  8  6  12.652  11.167  1.408  o 
-16  8  7  7.491  6.751  1.352  o 
-16  8  8  2.829  2.643  1.626  o 
-16  8  9  13.699  13.768  0.891  o 
-16  8  10  2.902  2.473  0.765  o 
-16  8  11  2.563  2.491  1.452  o 
-16  8  12  0.335  0.145  0.169  o 
-16  8  13  16.843  16.525  1.345  o 
-16  8  14  24.258  27.500  1.258  o 
-16  9  1  7.808  7.572  0.685  o 
-16  9  2  2.397  1.512  1.070  o 
-16  9  3  0.244  0.445  0.392  o 
-16  9  4  2.130  0.845  0.709  o 
-16  9  5  9.703  9.223  1.326  o 
-16  9  7  2.263  1.150  1.141  o 
-16  9  8  17.386  16.924  0.658  o 
-16  9  9  2.654  2.602  0.545  o 
-16  10  1  4.672  3.716  1.502  o 
-16  10  2  0.436  0.376  0.345  o 
-16  10  5  7.804  6.777  1.409  o 
-16  10  6  0.516  0.478  0.487  o 
-16  10  7  0.185  0.165  0.166  o 
-16  11  1  3.150  1.523  0.965  o 
-16  11  2  1.119  1.565  1.200  o 
-16  11  3  17.938  18.150  1.238  o 
-16  11  4  5.013  5.194  1.164  o 
-16  11  6  2.145  0.978  0.920  o 
-15  0  1  0.039  0.312  0.304  o 
-15  0  3  3.348  0.368  0.344  o 
-15  0  5  58.354  56.962  0.973  o 
-15  0  7  0.075  0.248  0.257  o 
-15  0  9  27.986  29.928  1.017  o 
-15  0  11  6.997  7.269  1.039  o 
-15  0  13  141.819  145.248  2.408  o 
-15  0  15  9.516  10.393  0.685  o 
-15  0  17  0.335  0.130  0.157  o 
-15  1  1  0.428  0.045  0.046  o 
-15  1  2  0.425  0.115  0.146  o 
-15  1  3  6.254  5.222  0.631  o 
-15  1  4  42.570  40.453  0.648  o 
-15  1  5  31.687  29.143  0.656  o 
-15  1  6  8.887  6.660  0.582  o 
-15  1  7  28.121  27.460  0.684  o 
-15  1  8  0.669  0.210  0.203  o 
-15  1  9  1.676  1.640  0.596  o 
-15  1  10  15.911  16.761  0.839  o 
-15  1  11  25.267  25.694  0.870  o 
-15  1  12  151.788  155.755  1.964  o 
-15  1  13  80.419  87.346  1.885  o 
-15  1  14  33.286  34.132  0.807  o 
-15  1  15  1.358  1.045  0.449  o 
-15  1  16  6.911  6.678  0.697  o 
-15  1  17  2.657  2.213  1.033  o 
-15  1  18  5.264  4.252  1.431  o 
-15  1  19  7.142  5.580  0.609  o 
-15  1  20  31.646  29.158  1.252  o 
-15  2  1  64.094  61.850  0.756  o 
-15  2  2  66.052  68.110  1.044  o 
-15  2  3  0.002  0.343  0.244  o 
-15  2  4  42.544  41.198  0.699  o 
-15  2  5  41.956  41.491  0.714  o 
-15  2  6  1.730  0.274  0.225  o 
-15  2  7  0.408  0.507  0.432  o 
-15  2  8  1.016  0.282  0.282  o 
-15  2  9  1.660  1.885  0.671  o 
-15  2  10  71.300  69.935  0.932  o 
-15  2  11  74.524  73.563  1.833  o 
-15  2  12  63.949  65.649  1.019  o 
-15  2  13  28.574  30.325  0.812  o 
-15  2  14  1.958  1.754  0.631  o 
-15  2  15  10.119  11.199  0.658  o 
-15  2  16  1.334  0.801  0.824  o 
-15  2  17  6.090  4.974  1.553  o 
-15  2  18  5.643  4.462  1.357  o 
-15  2  19  2.408  1.405  0.841  o 
-15  3  1  151.853  156.327  2.059  o 
-15  3  2  246.237  251.544  2.231  o 
-15  3  3  169.358  175.165  2.641  o 
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2  18  12  4.118  3.823  0.549  o 
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3  0  1  594.899  596.022  4.628  o 
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3  0  5  731.010  736.118  5.679  o 
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3  2  5  323.016  321.498  2.583  o 
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3  2  12  52.521  53.473  0.865  o 
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3  2  27  23.324  23.092  0.845  o 
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3  3  7  4.824  4.552  0.257  o 
3  3  8  3658.296  3656.867  26.904  o 
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3  13  19  5.812  3.621  1.588  o 
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3  14  0  242.921  245.028  1.987  o 
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3  18  10  7.776  6.634  0.562  o 
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4  2  22  30.689  31.339  0.583  o 
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16  3  8  3.227  2.850  0.818  o 
16  3  9  0.286  0.368  0.376  o 
16  3  10  25.683  26.471  1.328  o 
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17  1  6  3.536  3.232  0.853  o 
17  1  7  0.001  1.426  0.849  o 
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17  1  9  43.493  48.878  0.845  o 
17  1  10  4.736  2.786  1.564  o 
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17  2  5  0.500  1.016  1.045  o 
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17  2  7  0.000  0.074  0.102  o 
17  2  8  0.011  0.187  0.188  o 
17  2  9  2.055  1.330  1.192  o 
17  2  10  2.601  2.743  0.825  o 
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17  3  3  4.323  2.251  1.137  o 
17  3  4  6.722  6.339  0.728  o 
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17  3  7  0.440  1.187  0.811  o 
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18  3  2  0.312  0.083  0.110  o 
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18  3  5  2.394  1.186  1.213  o 
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