#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_shelxl
_shelx_title ' pnma in Pnma'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      235.58
_exptl_crystal_F_000       576.00
_reflns_d_resolution_high  0.7213
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z'
 '-x-1/2, y-1/2, z-1/2'
 
_cell_length_a     7.8244
_cell_length_b     4.2107
_cell_length_c    10.4724
_cell_angle_alpha  90.000
_cell_angle_beta   90.000
_cell_angle_gamma  90.000
 
_shelx_F_squared_multiplier     1.000
 
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
   2   1   0     8019.28     7108.34    129.64 o
   2   2   0     1171.99      454.67     59.16 o
   2   3   0     4521.20     4673.98    182.88 o
   2   4   0      536.36      606.51    132.66 o
   1   1   1    49956.39    51783.41    367.70 o
   2   1   1    42486.04    39992.98    187.21 o
   2   2   1    22595.71    23810.15    204.59 o
   2   3   1    18815.16    19250.92    364.68 o
   3   3   1      184.42      339.68    100.33 o
   2   4   1     8653.08     8228.44    200.07 o
   3   4   1    18984.36    19845.62    283.92 o
   2   5   1     6250.25     5956.63    324.60 o
   0   0   2     3743.02     4074.25     62.41 o
   1   1   2    52972.40    55961.88    439.80 o
   2   1   2    18295.94    17607.25    263.71 o
   3   1   2    17042.58    16182.35    280.95 o
   2   2   2    20715.75    22717.33    181.07 o
   2   3   2     9111.22     9175.21    276.21 o
   3   3   2     8528.13     9126.93    284.18 o
   2   4   2     7961.37     7999.47    315.33 o
   3   4   2     5798.26     6721.56    304.01 o
   1   5   2     7499.83     6488.78    342.48 o
   2   5   2     3127.53     3497.05    294.53 o
   1   0   3    31958.59    29516.95    259.83 o
   1   1   3     2425.40     2396.10    114.77 o
   1   2   3    18696.52    18528.66    344.42 o
   2   2   3    18421.10    19557.95    360.37 o
   1   3   3      960.77      923.14    134.06 o
   2   3   3     7701.28     8077.27    286.34 o
   3   3   3     7247.25     8088.48    290.33 o
   1   4   3     6901.56     6629.53    310.91 o
   2   4   3     7553.49     7380.67    321.79 o
   3   4   3     1499.38     1878.28    213.59 o
   1   5   3      314.14      261.12    167.04 o
   2   5   3     2701.44     2562.82    273.73 o
   3   5   3     2530.24     2551.72    289.46 o
   0   0   4    17568.85    19303.94    259.18 o
   1   0   4    55497.52    53964.30    409.08 o
   1   1   4     2070.91     1843.89    533.83 o
   1   2   4    37246.00    37192.36    516.85 o
   2   2   4     1266.60     1580.62    143.33 o
   1   3   4     1036.99      881.43    144.84 o
   2   3   4     2943.06     3047.66    217.04 o
   1   4   4    15141.80    14258.27    436.46 o
   2   4   4      519.95      796.19    170.49 o
   3   4   4      513.22      429.13    161.22 o
   1   5   4      356.81      191.18    186.33 o
   2   5   4     1053.69     1151.28    240.00 o
   3   5   4    13164.50    13944.78    498.53 o
   1   0   5    33738.71    36443.48    382.25 o
   2   0   5      918.69      855.57     86.97 o
   0   1   5    47010.68    48518.71    537.33 o
   1   1   5    18688.68    20980.82    201.50 o
   1   2   5    23150.63    24935.65    458.55 o
   2   2   5      729.60      964.63    137.73 o
   0   3   5    23057.61    21195.58    481.40 o
   1   3   5     9531.47     9506.05    343.56 o
   2   3   5      137.46      328.80    123.07 o
   1   4   5     9575.27     9047.50    385.81 o
   2   4   5      355.50      500.15    168.66 o
   3   4   5     3080.84     3507.61    270.28 o
   0   5   5     8137.07     7138.19    406.39 o
   1   5   5     3476.03     3362.77    323.30 o
   2   5   5       64.16       90.42    191.39 o
   1   0   6      120.09      238.81     68.76 o
   2   0   6    47787.98    46036.18    465.02 o
   1   1   6     4487.96     5151.46    132.88 o
   0   2   6     4922.10       21.66     28.13 o
   1   2   6       72.35      -21.55     26.51 o
   1   3   6     2266.53     2294.04    210.04 o
   2   3   6    23551.63    23534.35    536.90 o
   0   4   6     2266.96     2785.14    258.43 o
   1   4   6       28.01      226.74    156.15 o
   2   4   6    14626.26    15473.67    505.54 o
   1   5   6      828.44      968.70    174.92 o
   2   5   6     8772.59     8109.82    446.59 o
   2   0   7      121.44      224.05     78.13 o
   3   0   7    21490.34    21348.83    351.32 o
   0   1   7    32477.03    33512.75    520.62 o
   1   1   7    21627.06    21257.98    412.21 o
   2   1   7     2426.95     2216.24    169.63 o
   1   2   7     2673.59     2923.26     98.72 o
   0   3   7    17787.60    16715.15    481.83 o
   1   3   7    11898.13    12098.54    592.34 o
   2   3   7     1341.82     1321.44    198.29 o
   1   4   7     1204.65     1364.40    214.46 o
   2   4   7       51.36      201.96    178.03 o
   1   5   7     4543.61     4316.08    360.70 o
   2   5   7      510.47      575.26    239.67 o
   3   0   8      177.59       64.98     79.21 o
   4   0   8      932.30      716.44    115.63 o
   5   0   8     1711.38     1364.23    153.78 o
   1   1   8      140.59      385.16    119.08 o
   2   1   8      265.33      292.37    113.91 o
   3   1   8    17427.74    16602.43    398.31 o
   0   2   8    27211.77    28452.42    573.43 o
   1   2   8    13869.62    14819.19    703.61 o
   2   2   8      267.55      137.51    119.41 o
   1   3   8       97.02      145.04    107.09 o
   2   3   8      168.33      150.98    144.62 o
   1   4   8     6414.53     6134.11    267.20 o
   2   4   8      129.70      192.09    174.21 o
   3   0   9     2553.43     2826.20    177.82 o
   4   0   9     5473.23     5113.89    225.66 o
   1   1   9     1315.37     1145.46    166.07 o
   2   1   9    18129.46    18873.30    444.54 o
   3   1   9     1301.80      852.87    155.51 o
   4   1   9     1357.94     1104.62    168.33 o
   1   2   9     3338.33     2768.54    232.99 o
   2   2   9    16215.52    15855.60    467.28 o
   3   2   9     1938.19     2146.62    230.84 o
   0   3   9     2789.71     3365.14    279.01 o
   1   3   9      761.33      618.95    173.07 o
   2   3   9    10641.61    10547.19    443.03 o
   3   3   9      767.00      847.81    211.22 o
   1   4   9     1563.45     1316.36    223.73 o
   2   4   9     7807.47     7522.81    435.49 o
   3   4   9      933.26     1144.81    267.48 o
   2   1  10      849.54     1141.69    181.59 o
   3   1  10     2553.10     3016.62    234.18 o
   4   1  10     3046.43     3298.11    245.71 o
   5   1  10     7718.66     7173.10    336.23 o
   0   2  10     3939.83     4268.45    289.89 o
   1   2  10     5448.40     6229.71    340.01 o
   2   2  10       38.08      -68.11    135.79 o
   3   2  10     5657.63     5615.44    332.46 o
   4   2  10       78.67       75.33    162.73 o
   5   2  10    10290.48     9825.80    423.85 o
   1   3  10     8078.15     7108.12    398.95 o
   2   3  10      521.26      938.22    236.23 o
   3   3  10     1594.09     2330.58    305.09 o
   4   3  10     1883.51     1829.89    270.07 o
   3   1  11     1552.68     1499.91    215.97 o
   4   1  11        9.06      -59.49    145.38 o
   1   2  11     1062.60      892.85    211.66 o
   3   2  11    11654.42    11509.02    445.08 o
   4   2  11     1867.99     2169.79    284.40 o
   0   3  11     1283.98     2271.74    311.56 o
   1   3  11     5627.51     6019.02    398.74 o
   2   3  11     1765.13     2202.77    309.18 o
   3   3  11      967.70      791.44    255.41 o
   4   3  11        6.90      -23.39    201.96 o
   2   2  12      600.34      693.48    224.59 o
   3   2  12      703.44      576.88    226.10 o
   4   2  12       15.32      -49.36    192.47 o
   3   2  13     1803.86     1836.03    303.15 o