#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_sal218russia_2
_shelx_title ' SAL2 in F d -3 m'
_shelx_refln_list_code          4
_shelx_F_calc_maximum     1134.46
_exptl_crystal_F_000      1941.36
_reflns_d_resolution_high  0.6706
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y+1/4, -z+1/4'
 '-x+3/4, -y+1/4, z+1/2'
 '-x+3/4, y, -z+3/4'
 '-y, x+1/4, z+1/4'
 'y+3/4, x+1/4, -z+1/2'
 'y+3/4, -x, z+3/4'
 '-y, -x, -z'
 'y, z, x'
 '-y+3/4, -z+1/4, x+1/2'
 'y, -z+1/4, -x+1/4'
 '-y+3/4, z, -x+3/4'
 '-z, y+1/4, x+1/4'
 '-z, -y, -x'
 'z+3/4, -y, x+3/4'
 'z+3/4, y+1/4, -x+1/2'
 'z, x, y'
 '-z+1/4, x+1/2, -y+3/4'
 '-z+1/4, -x+1/4, y'
 'z, -x+3/4, -y+3/4'
 '-x, -z, -y'
 '-x, z+3/4, y+3/4'
 'x+1/4, -z+1/2, y+3/4'
 'x+3/4, z+1/4, -y+1/2'
 'x, y+1/2, z+1/2'
 'x, -y+3/4, -z+3/4'
 '-x+3/4, -y+3/4, z+1'
 '-x+3/4, y+1/2, -z+5/4'
 '-y, x+3/4, z+3/4'
 'y+3/4, x+3/4, -z+1'
 'y+3/4, -x+1/2, z+5/4'
 '-y, -x+1/2, -z+1/2'
 'y, z+1/2, x+1/2'
 '-y+3/4, -z+3/4, x+1'
 'y, -z+3/4, -x+3/4'
 '-y+3/4, z+1/2, -x+5/4'
 '-z, y+3/4, x+3/4'
 '-z, -y+1/2, -x+1/2'
 'z+3/4, -y+1/2, x+5/4'
 'z+3/4, y+3/4, -x+1'
 'z, x+1/2, y+1/2'
 '-z+1/4, x+1, -y+5/4'
 '-z+1/4, -x+3/4, y+1/2'
 'z, -x+5/4, -y+5/4'
 '-x, -z+1/2, -y+1/2'
 '-x, z+5/4, y+5/4'
 'x+1/4, -z+1, y+5/4'
 'x+3/4, z+3/4, -y+1'
 'x+1/2, y, z+1/2'
 'x+1/2, -y+1/4, -z+3/4'
 '-x+5/4, -y+1/4, z+1'
 '-x+5/4, y, -z+5/4'
 '-y+1/2, x+1/4, z+3/4'
 'y+5/4, x+1/4, -z+1'
 'y+5/4, -x, z+5/4'
 '-y+1/2, -x, -z+1/2'
 'y+1/2, z, x+1/2'
 '-y+5/4, -z+1/4, x+1'
 'y+1/2, -z+1/4, -x+3/4'
 '-y+5/4, z, -x+5/4'
 '-z+1/2, y+1/4, x+3/4'
 '-z+1/2, -y, -x+1/2'
 'z+5/4, -y, x+5/4'
 'z+5/4, y+1/4, -x+1'
 'z+1/2, x, y+1/2'
 '-z+3/4, x+1/2, -y+5/4'
 '-z+3/4, -x+1/4, y+1/2'
 'z+1/2, -x+3/4, -y+5/4'
 '-x+1/2, -z, -y+1/2'
 '-x+1/2, z+3/4, y+5/4'
 'x+3/4, -z+1/2, y+5/4'
 'x+5/4, z+1/4, -y+1'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+3/4, -z+1/4'
 '-x+5/4, -y+3/4, z+1/2'
 '-x+5/4, y+1/2, -z+3/4'
 '-y+1/2, x+3/4, z+1/4'
 'y+5/4, x+3/4, -z+1/2'
 'y+5/4, -x+1/2, z+3/4'
 '-y+1/2, -x+1/2, -z'
 'y+1/2, z+1/2, x'
 '-y+5/4, -z+3/4, x+1/2'
 'y+1/2, -z+3/4, -x+1/4'
 '-y+5/4, z+1/2, -x+3/4'
 '-z+1/2, y+3/4, x+1/4'
 '-z+1/2, -y+1/2, -x'
 'z+5/4, -y+1/2, x+3/4'
 'z+5/4, y+3/4, -x+1/2'
 'z+1/2, x+1/2, y'
 '-z+3/4, x+1, -y+3/4'
 '-z+3/4, -x+3/4, y'
 'z+1/2, -x+5/4, -y+3/4'
 '-x+1/2, -z+1/2, -y'
 '-x+1/2, z+5/4, y+3/4'
 'x+3/4, -z+1, y+3/4'
 'x+5/4, z+3/4, -y+1/2'
 '-x, -y, -z'
 '-x, y-1/4, z-1/4'
 'x-3/4, y-1/4, -z-1/2'
 'x-3/4, -y, z-3/4'
 'y, -x-1/4, -z-1/4'
 '-y-3/4, -x-1/4, z-1/2'
 '-y-3/4, x, -z-3/4'
 'y, x, z'
 '-y, -z, -x'
 'y-3/4, z-1/4, -x-1/2'
 '-y, z-1/4, x-1/4'
 'y-3/4, -z, x-3/4'
 'z, -y-1/4, -x-1/4'
 'z, y, x'
 '-z-3/4, y, -x-3/4'
 '-z-3/4, -y-1/4, x-1/2'
 '-z, -x, -y'
 'z-1/4, -x-1/2, y-3/4'
 'z-1/4, x-1/4, -y'
 '-z, x-3/4, y-3/4'
 'x, z, y'
 'x, -z-3/4, -y-3/4'
 '-x-1/4, z-1/2, -y-3/4'
 '-x-3/4, -z-1/4, y-1/2'
 '-x, -y+1/2, -z+1/2'
 '-x, y+1/4, z+1/4'
 'x-3/4, y+1/4, -z'
 'x-3/4, -y+1/2, z-1/4'
 'y, -x+1/4, -z+1/4'
 '-y-3/4, -x+1/4, z'
 '-y-3/4, x+1/2, -z-1/4'
 'y, x+1/2, z+1/2'
 '-y, -z+1/2, -x+1/2'
 'y-3/4, z+1/4, -x'
 '-y, z+1/4, x+1/4'
 'y-3/4, -z+1/2, x-1/4'
 'z, -y+1/4, -x+1/4'
 'z, y+1/2, x+1/2'
 '-z-3/4, y+1/2, -x-1/4'
 '-z-3/4, -y+1/4, x'
 '-z, -x+1/2, -y+1/2'
 'z-1/4, -x, y-1/4'
 'z-1/4, x+1/4, -y+1/2'
 '-z, x-1/4, y-1/4'
 'x, z+1/2, y+1/2'
 'x, -z-1/4, -y-1/4'
 '-x-1/4, z, -y-1/4'
 '-x-3/4, -z+1/4, y'
 '-x+1/2, -y, -z+1/2'
 '-x+1/2, y-1/4, z+1/4'
 'x-1/4, y-1/4, -z'
 'x-1/4, -y, z-1/4'
 'y+1/2, -x-1/4, -z+1/4'
 '-y-1/4, -x-1/4, z'
 '-y-1/4, x, -z-1/4'
 'y+1/2, x, z+1/2'
 '-y+1/2, -z, -x+1/2'
 'y-1/4, z-1/4, -x'
 '-y+1/2, z-1/4, x+1/4'
 'y-1/4, -z, x-1/4'
 'z+1/2, -y-1/4, -x+1/4'
 'z+1/2, y, x+1/2'
 '-z-1/4, y, -x-1/4'
 '-z-1/4, -y-1/4, x'
 '-z+1/2, -x, -y+1/2'
 'z+1/4, -x-1/2, y-1/4'
 'z+1/4, x-1/4, -y+1/2'
 '-z+1/2, x-3/4, y-1/4'
 'x+1/2, z, y+1/2'
 'x+1/2, -z-3/4, -y-1/4'
 '-x+1/4, z-1/2, -y-1/4'
 '-x-1/4, -z-1/4, y'
 '-x+1/2, -y+1/2, -z'
 '-x+1/2, y+1/4, z-1/4'
 'x-1/4, y+1/4, -z-1/2'
 'x-1/4, -y+1/2, z-3/4'
 'y+1/2, -x+1/4, -z-1/4'
 '-y-1/4, -x+1/4, z-1/2'
 '-y-1/4, x+1/2, -z-3/4'
 'y+1/2, x+1/2, z'
 '-y+1/2, -z+1/2, -x'
 'y-1/4, z+1/4, -x-1/2'
 '-y+1/2, z+1/4, x-1/4'
 'y-1/4, -z+1/2, x-3/4'
 'z+1/2, -y+1/4, -x-1/4'
 'z+1/2, y+1/2, x'
 '-z-1/4, y+1/2, -x-3/4'
 '-z-1/4, -y+1/4, x-1/2'
 '-z+1/2, -x+1/2, -y'
 'z+1/4, -x, y-3/4'
 'z+1/4, x+1/4, -y'
 '-z+1/2, x-1/4, y-3/4'
 'x+1/2, z+1/2, y'
 'x+1/2, -z-1/4, -y-3/4'
 '-x+1/4, z, -y-3/4'
 '-x-1/4, -z+1/4, y-1/2'
 
_cell_length_a    10.4537
_cell_length_b    10.4537
_cell_length_c    10.4537
_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
   0   2   2      892.57     3169.81    152.86 o
   2   2   2  1286992.88  1416544.00  30751.66 o
   1   1   3   117257.95   113512.89   4193.54 o
   1   3   3    39896.03    34716.80    767.56 o
   3   3   3   159336.55   154744.33   7228.20 o
   0   0   4   856071.00   741433.38  13457.24 o
   2   2   4     5351.49     4689.17    167.31 o
   0   4   4  1016230.69  1013265.94  11607.10 o
   2   4   4       79.59      654.46    245.42 o
   4   4   4   529971.56   525989.94   9389.92 o
   1   1   5    42852.75    41908.33   1347.06 o
   1   3   5    69422.96    64916.73    954.69 o
   3   3   5    74264.06    76069.51   1176.61 o
   1   5   5    72643.35    68914.77   2191.81 o
   3   5   5    36521.72    38242.73    590.06 o
   5   5   5    14234.22    16134.66   1688.02 o
   0   2   6     3266.25     4307.70    262.35 o
   2   2   6   597560.50   634808.31  16532.66 o
   2   4   6        0.63      356.72    330.50 o
   4   4   6      159.73      425.27    324.01 o
   0   6   6     2689.97     3958.30    522.95 o
   2   6   6   300581.41   322986.22  14465.86 o
   4   6   6     2226.00     2024.54    414.30 o
   6   6   6   176706.56   191251.97  11617.40 o
   1   1   7    49001.57    47454.23    597.13 o
   1   3   7    59529.44    57259.04    535.35 o
   3   3   7    16609.15    17197.15    444.15 o
   1   5   7    31067.18    32277.81    453.47 o
   3   5   7    26852.48    28693.24    432.10 o
   5   5   7    30615.87    34960.99    810.57 o
   1   7   7    16922.92    18192.28   1273.18 o
   3   7   7    27595.76    29087.54    689.95 o
   5   7   7    19365.31    18510.87   1498.93 o
   7   7   7     7042.65     8229.98   1595.87 o
   0   0   8   474848.53   496017.75   7191.02 o
   2   2   8     4253.59     3662.17    563.29 o
   0   4   8   282091.41   272402.28   3038.50 o
   2   4   8      146.34       77.06    271.11 o
   4   4   8   215310.45   215007.59   5122.48 o
   2   6   8      193.40     1184.06    378.40 o
   4   6   8       51.59      115.68    372.97 o
   6   6   8       17.01      370.38    696.49 o
   0   8   8   120136.17   123728.13   3020.54 o
   2   8   8      341.55     -541.97    715.57 o
   4   8   8   105501.34   116402.01  18030.58 o
   6   8   8      129.87     1300.81    916.85 o
   8   8   8    35147.14    41296.31  12661.71 o
   1   1   9    30967.87    29664.85    537.93 o
   1   3   9    31149.23    30396.76   1106.88 o
   3   3   9    17295.89    17202.89    594.33 o
   1   5   9    16044.47    15777.39    611.06 o
   3   5   9    17323.14    16084.19    468.08 o
   5   5   9    17042.37    17215.78    764.19 o
   1   7   9    15822.57    16573.14    753.15 o
   3   7   9    18712.90    20007.22    610.73 o
   5   7   9    11401.93    12784.36    655.80 o
   7   7   9     6712.66     6538.90   1665.80 o
   1   9   9     7921.32     8206.33   1887.36 o
   3   9   9    10480.12    10015.63   1096.34 o
   5   9   9     4145.53     5298.58   2003.31 o
   7   9   9     4598.13     4272.67   1418.13 o
   9   9   9     2454.66    -4392.06   4665.56 o
   0   2  10      375.14      538.33    423.70 o
   2   2  10   167748.06   176973.08   4238.71 o
   2   4  10      161.31       75.21    388.08 o
   4   4  10        3.22     -101.68    892.71 o
   0   6  10     2556.24     1310.65    803.29 o
   2   6  10    99784.06   109007.40   5065.52 o
   4   6  10       62.57      311.29    572.65 o
   6   6  10    55719.77    61241.93  12028.27 o
   2   8  10      116.53     -646.18    646.18 o
   4   8  10      109.17     -419.76    764.88 o
   6   8  10      200.09     -158.72    776.16 o
   8   8  10       35.10      864.21   2609.78 o
   0  10  10       85.93     -281.49   1737.18 o
   2  10  10    34054.00    34728.32   1517.29 o
   4  10  10      709.48     1522.18   1200.24 o
   6  10  10    21756.66    19774.76  11078.16 o
   1   1  11    14182.40    14415.04    600.84 o
   1   3  11    13692.94    14277.81    575.41 o
   3   3  11    15439.92    13951.88    763.45 o
   1   5  11    17134.29    17692.74    679.63 o
   3   5  11    10483.28    10877.08    663.18 o
   5   5  11     6817.88     7548.62   1158.84 o
   1   7  11     8314.08     7409.61    793.93 o
   3   7  11     5094.73     6784.94    741.75 o
   5   7  11     6880.39     7382.48    937.35 o
   7   7  11     3316.32     3153.52   1411.64 o
   1   9  11     5482.20     5375.57    925.91 o
   3   9  11     5506.35     4223.02    904.30 o
   5   9  11     5521.76     4687.60    892.90 o
   1  11  11     3109.69     2695.77   3857.33 o
   0   0  12    80220.79    78795.61   2423.61 o
   2   2  12      377.89      701.87    635.74 o
   0   4  12    78695.13    84803.00   4395.33 o
   2   4  12       99.64      122.15    612.12 o
   4   4  12    55008.73    55912.31   6183.22 o
   2   6  12       44.11      -70.86    750.56 o
   4   6  12       63.00      428.80    806.86 o
   6   6  12      117.30     -626.62   2633.93 o
   0   8  12    33381.15    29632.77   3802.86 o
   2   8  12      105.87      650.64    933.04 o
   4   8  12    24439.22    20642.04   1047.18 o
   1   1  13     8713.60     8020.68    725.51 o
   1   3  13     6523.19     6643.90    647.00 o
   3   3  13    10566.29     8428.85   1077.76 o
   1   5  13     5484.05     5480.75    747.42 o
   3   5  13     6387.44     6420.90    953.45 o
   5   5  13     2850.06     2365.60   1898.47 o
   1   7  13     5543.04     4697.37    943.16 o
   3   7  13     3384.35     3691.08   1009.27 o
   5   7  13     3415.15     4454.31   3128.14 o
   0   2  14       41.69     1174.31   1094.45 o
   2   2  14    35093.40    31933.25   2488.61 o
   2   4  14       57.94     1360.21    722.52 o
   4   4  14       34.43     1868.27   1515.83 o
   0   6  14        3.18      685.00   1459.71 o
   2   6  14    20658.01    16435.55   1879.04 o
   1   1  15     4946.40     4627.03   1531.24 o
   1   3  15     3624.43     -189.45   2289.53 o
   3   3  15     2179.12     4406.23   3391.15 o
 
