#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_I
_shelx_title ' orhm181 in P 21/c'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      111.88
_exptl_crystal_F_000       608.00
_reflns_d_resolution_high  0.8109
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a     6.7815
_cell_length_b    14.0948
_cell_length_c    15.0855
_cell_angle_alpha  90.000
_cell_angle_beta   90.050
_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
   1   0   0      283.22      202.85      7.48 o
   2   0   0     5592.07     5010.75     49.73 o
   3   0   0     1278.22     1244.91     13.21 o
   4   0   0      112.45      103.35      4.45 o
   5   0   0        1.79        1.12      4.76 o
   6   0   0       68.99       68.19      4.92 o
   7   0   0       16.11       17.49      5.56 o
   8   0   0        3.20        4.71      6.70 o
   1   1   0    12517.44    10604.50     79.98 o
   2   1   0      142.96      116.62      3.64 o
   3   1   0      246.75      239.30      3.60 o
   4   1   0       23.33       25.21      3.09 o
   5   1   0       12.33       10.13      2.98 o
   6   1   0      120.92      117.47      3.64 o
   7   1   0        5.80        4.67      3.96 o
   8   1   0        0.74        0.81      4.78 o
   0   2   0      650.18      635.43      8.02 o
   1   2   0     7374.05     6575.93     45.19 o
   2   2   0      437.09      390.40      5.07 o
   3   2   0      939.51      950.95      7.29 o
   4   2   0      207.63      235.06      3.50 o
   5   2   0        1.42        2.72      2.85 o
   6   2   0      317.97      317.14      4.28 o
   7   2   0       54.32       48.57      4.15 o
   8   2   0        3.20        3.97      5.33 o
   1   3   0     1789.30     1757.59      7.67 o
   2   3   0     4313.32     4393.71     43.39 o
   3   3   0      224.69      211.98      3.39 o
   4   3   0       32.83       39.42      2.75 o
   5   3   0        9.29       11.75      3.00 o
   6   3   0      161.56      176.70      4.09 o
   7   3   0       76.67       78.41      4.44 o
   8   3   0        4.47        5.34      5.14 o
   0   4   0      229.96      216.80      4.59 o
   1   4   0        0.33        2.63      2.64 o
   2   4   0       66.19       72.81      2.92 o
   3   4   0     1573.69     1579.32     22.48 o
   4   4   0        1.72        3.83      2.72 o
   5   4   0       90.15       96.93      3.21 o
   6   4   0       50.00       49.02      3.77 o
   7   4   0       32.41       26.17      4.06 o
   8   4   0        0.02        0.04      4.92 o
   1   5   0      170.65      179.36      3.09 o
   2   5   0     1394.17     1402.02     12.54 o
   3   5   0        1.80        4.34      2.53 o
   4   5   0        0.03        1.06      2.56 o
   5   5   0      123.21      127.51      3.32 o
   6   5   0       12.62       11.03      3.40 o
   7   5   0        0.01        0.11      4.14 o
   8   5   0        0.12        1.02      5.14 o
   0   6   0      619.48      631.88      9.48 o
   1   6   0     2771.43     2887.82     19.15 o
   2   6   0      530.08      588.25      4.54 o
   3   6   0       61.78       67.82      2.69 o
   4   6   0       99.21       91.09      3.10 o
   5   6   0       97.49       96.12      3.19 o
   6   6   0        1.27       -0.29      3.40 o
   7   6   0        0.71       -0.06      4.04 o
   1   7   0     1402.87     1536.32      6.58 o
   2   7   0      201.99      225.42      2.97 o
   3   7   0       26.13       27.41      2.46 o
   4   7   0       77.89       74.30      2.87 o
   5   7   0        1.07        0.66      2.97 o
   6   7   0        1.01        2.83      3.50 o
   7   7   0        1.11        2.34      4.12 o
   0   8   0       12.29        9.00      3.01 o
   1   8   0      131.04      150.01      2.81 o
   2   8   0