# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I
_shelx_title ' 1234A in P2/n               New: P2/c' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      180.87 
_exptl_crystal_F_000       456.00 
_reflns_d_resolution_high  0.7702 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 
_cell_length_a     7.6160 
_cell_length_b    11.3720 
_cell_length_c    12.9540 
_cell_angle_alpha  90.000 
_cell_angle_beta  123.630 
_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     4533.75     4568.63     35.35 o 
   2   0   0    32713.55    36728.82    505.25 o 
   3   0   0     7863.77     8497.68     82.16 o 
   4   0   0     3999.78     4289.28     38.45 o 
   5   0   0      388.41      368.90      4.00 o 
   6   0   0     5315.28     5346.50     67.31 o 
   7   0   0       62.33       70.31      3.08 o 
   1   1   0      333.20      339.33      2.39 o 
   2   1   0     5171.97     6206.46     44.69 o 
   3   1   0     1212.41     1314.86      6.89 o 
   4   1   0     2396.08     2704.94     17.38 o 
   5   1   0       93.41       93.50      1.68 o 
   6   1   0        1.54        3.12      1.13 o 
   7   1   0       77.56       74.34      4.39 o 
   8   1   0        1.29        0.61      2.65 o 
   0   2   0     2300.99     2332.24     22.77 o 
   1   2   0     1185.84     1068.17     15.44 o 
   2   2   0      944.26      836.95     11.01 o 
   3   2   0     3276.71     3418.59     22.92 o 
   4   2   0      780.03      775.65      5.39 o 
   5   2   0      693.14      671.81      5.15 o 
   6   2   0      706.12      695.03      6.34 o 
   7   2   0      164.01      158.58      4.59 o 
   8   2   0      142.67      147.02      5.32 o 
   0   3   0     9510.95    10612.72    146.95 o 
   1   3   0       56.75       34.27      0.71 o 
   2   3   0      750.30      641.25      6.01 o 
   3   3   0     1969.62     2059.04     14.97 o 
   4   3   0       31.45       20.79      0.88 o 
   5   3   0      145.24      144.58      1.99 o 
   6   3   0      392.20      374.22      5.94 o 
   7   3   0        1.54        3.02      2.15 o 
   8   3   0       49.33       49.37      5.76 o 
   0   4   0     1669.76     1465.18     15.00 o 
   1   4   0     2486.86     2403.98     17.86 o 
   2   4   0     2044.12     1959.46     18.20 o 
   3   4   0      498.99      503.53      8.53 o 
   4   4   0     1621.05     1712.99     18.03 o 
   5   4   0      226.87      223.30      4.08 o 
   6   4   0      349.00      358.47      5.36 o 
   7   4   0      192.71      189.30      7.91 o 
   0   5   0    10545.67    11692.56    171.62 o 
   1   5   0     4914.63     5054.39     43.94 o 
   2   5   0     3760.42     3786.82     28.18 o 
   3   5   0     2162.55     2284.14     19.43 o 
   4   5   0     1545.51     1553.01     26.95 o 
   5   5   0      496.00      494.49      5.75 o 
   6   5   0      914.36      903.15     10.47 o