# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I
_shelx_title '  Y-B2  STOE IPDS measurement' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      230.96 
_exptl_crystal_F_000       612.00 
_reflns_d_resolution_high  0.8044 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-y, -x, -z+1/2' 
 '-x+y, y, -z+1/2' 
 'x, x-y, -z+1/2' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 'x, y, -z-1/2' 
 '-y, x-y, -z-1/2' 
 '-x+y, -x, -z-1/2' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'y, x, z-1/2' 
 'x-y, -y, z-1/2' 
 '-x, -x+y, z-1/2' 
 
_cell_length_a    11.7237 
_cell_length_b    11.7237 
_cell_length_c     6.6855 
_cell_angle_alpha  90.000 
_cell_angle_beta   90.000 
_cell_angle_gamma 120.000 
 
_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   1   0      968.54       94.49     62.77 o 
  -1   2   0      441.42      359.93     14.62 o 
   0   2   0    12577.32    11798.10    429.97 o 
  -1   3   0     5148.24     4773.86     41.68 o 
   0   3   0     1760.49     1400.42     18.58 o 
  -2   4   0     8913.03     8477.45     76.61 o 
  -1   4   0      418.62      365.01      9.34 o 
   0   4   0    17635.93    18497.34    391.19 o 
  -2   5   0     4713.68     4295.18     36.39 o 
  -1   5   0      354.83      282.88      7.82 o 
   0   5   0     4623.35     4544.79     81.23 o 
  -3   6   0    40065.51    41464.31    939.27 o 
  -2   6   0      974.24     1014.11     10.77 o 
  -1   6   0     4578.31     4569.49     46.63 o 
   0   6   0      198.21      198.90     11.63 o 
  -3   7   0     2675.65     2663.03     41.51 o 
  -2   7   0      185.62      197.58      7.80 o 
  -1   7   0      633.23      582.55      8.63 o 
   0   7   0     4311.62     4347.48     91.47 o 
  -4   8   0     1727.65     1829.68     33.53 o 
  -3   8   0     9045.94     9129.68     76.92 o 
  -2   8   0     1462.45     1449.19     17.47 o 
  -1   8   0     7089.02     7176.28     94.58 o 
   0   8   0     2374.69     2560.64     47.94 o 
  -4   9   0      690.39      732.63     10.65 o 
  -3   9   0       13.46       21.64     10.60 o 
  -2   9   0     1185.71     1220.19     15.58 o 
  -1   9   0      465.62      430.89     10.85 o 
   0   9   0     1379.16     1437.52     24.98 o 
  -5  10   0    18459.95    20291.50    499.73 o 
  -4  10   0      281.82      294.76     15.27 o 
  -3  10   0     3741.82     4069.35     57.81 o 
  -2  10   0       61.08       79.54      8.59 o 
  -1  10   0     1532.84     1656.55     22.61 o 
   0  10   0     1593.28     1613.52     40.56 o 
  -5  11   0      253.30      251.15     11.87 o 
  -4  11   0       62.89       66.73      8.41 o 
  -3  11   0      516.18      531.49     16.47 o 
  -2  11   0      778.92      771.13     20.26 o 
  -1  11   0      471.30      500.11     16.25 o 
   0  11   0     1506.23     1488.41     59.93 o 
  -6  12   0      603.97      543.56     26.88 o 
  -5  12   0      237.63      252.74     12.14 o 
  -4  12   0     1299.27     1267.19     27.19 o 
  -3  12   0     1219.48     1260.90     26.47 o 
  -2  12   0     1123.37     1155.92     24.63 o 
  -1  12   0       13.83        5.97     10.79 o 
   0  12   0        4.53      -11.99     11.99 o 
  -6  13   0      938.02      953.85     25.76 o 
  -5  13   0       66.23       61.82     11.82 o 
  -4  13   0       21.54       18.50     11.19 o 
  -3  13   0     1531.64     1519.04     38.63 o 
  -2  13   0     4274.77     4143.65    101.11 o 
  -1  13   0      638.27      412.44     56.47 o 
  -7  14   0     1367.78     1430.38     52.32 o 
  -6  14   0      229.59      177.12     18.87 o 
  -5  14   0      771.08      695.79     17.29 o 
  -4  14   0      343.70      244.31     25.24 o 
   0   1   1     1171.38      909.13     28.58 o 
   0   2   1    35705.22    35163.57    201.11 o 
  -1   3   1      922.75      878.11      7.96 o 
   0   3   1    23892.68    24443.64    351.73 o 
  -1   4   1     3183.48     3037.87     21.65 o 
   0   4   1      686.48      558.40      8.83 o 
  -2   5   1     7986.98     8077.43     55.67 o 
  -1   5   1     3147.58     2933.36     23.62 o 
   0   5   1     1597.43     1525.45     22.31 o 
  -2   6   1     3343.79     3346.61     23.81 o 
  -1   6   1     5451.51     5389.51     54.39 o 
   0   6   1     8888.12     8871.35    203.51 o 
  -3   7   1      420.34      396.00      6.14 o 
  -2   7   1     7249.37     7345.67     85.04 o 
  -1   7   1      995.74     1016.44     11.67 o 
   0   7   1     1353.17     1395.06     23.64 o 
  -3   8   1    13358.96    13967.00     95.38 o 
  -2   8   1      422.82      410.56      5.75 o 
  -1   8   1      261.91      243.22      6.51 o 
   0   8   1     2258.59     2344.57     50.99 o 
  -4   9   1       40.06       51.76      5.87 o 
  -3   9   1      208.49      230.16      6.01 o 
  -2   9   1       87.72       90.08      5.81 o 
  -1   9   1     2457.41     2636.44     29.14 o 
   0   9   1      104.65      133.63      7.89 o 
  -4  10   1      361.73      368.21      7.72 o 
  -3  10   1     6191.92     6631.83     67.81 o 
  -2  10   1     3261.90     3545.97     36.72 o 
  -1  10   1     1480.08     1565.07     14.98 o 
   0  10   1      888.40      961.36     19.05 o 
  -5  11   1      271.25      280.83      7.48 o 
  -4  11   1       96.96       94.68      5.23 o 
  -3  11   1      418.91      419.61      8.76 o 
  -2  11   1      863.55      916.24     16.13 o 
  -1  11   1     1627.63     1651.54     23.16 o 
   0  11   1     2177.25     2165.02     48.82 o 
  -5  12   1     4249.60     4396.40     44.90 o 
  -4  12   1       14.59        3.98      5.86 o 
  -3  12   1      344.68      294.44      9.64 o 
  -2  12   1      354.13      357.86     11.13 o 
  -1  12   1      365.17      365.46     13.37 o 
   0  12   1      856.16      813.45     29.72 o 
  -6  13   1       25.20       20.39      7.72 o 
  -5  13   1     2708.33     2911.72     41.87 o 
  -4  13   1     1266.42     1304.52     22.45 o 
  -3  13   1      625.46      617.78     14.77 o 
  -2  13   1        2.08       -1.47     10.11 o 
  -1  13   1       35.13      -29.14     29.14 o 
  -6  14   1      732.90      690.56     17.57 o 
  -5  14   1      102.01       84.08      9.36 o 
  -4  14   1       89.93       -6.06     13.86 o 
   0   1   2     2637.69     2524.44     27.04 o 
  -1   2   2      966.17     1016.76     12.82 o 
   0   2   2    15107.68    14941.83    247.18 o 
  -1   3   2      597.11      524.46      6.75 o 
   0   3   2     1952.24     1970.07     19.17 o 
  -2   4   2    17550.64    17466.99    244.80 o 
  -1   4   2     3508.65     3388.45     27.43 o 
   0   4   2     1376.14     1363.18     14.33 o 
  -2   5   2     4558.31     4460.53     33.11 o 
  -1   5   2     2335.96     2310.14     19.20 o 
   0   5   2    10171.13    10787.42    108.19 o 
  -3   6   2    11487.25    11855.70    145.74 o 
  -2   6   2       31.41       31.43      4.85 o 
  -1   6   2     2366.12     2322.91     22.68 o 
   0   6   2      648.91      647.98     14.65 o 
  -3   7   2     1619.76     1574.05     16.62 o 
  -2   7   2      263.84      251.75      5.13 o 
  -1   7   2        8.08        8.32      5.22 o 
   0   7   2      391.70      387.43      8.94 o 
  -4   8   2      808.96      771.82     12.69 o 
  -3   8   2     4526.97     4568.62     35.92 o 
  -2   8   2     1842.11     1961.29     20.08 o 
  -1   8   2     9899.59    10871.14     92.99 o 
   0   8   2     3703.18     3964.57     52.63 o 
  -4   9   2     1361.79     1424.22     14.84 o 
  -3   9   2       40.27       33.25      5.63 o 
  -2   9   2      591.71      649.26      8.56 o 
  -1   9   2       48.27       58.85      5.70 o 
   0   9   2     1270.07     1378.20     24.72 o 
  -5  10   2    13246.89    14772.77    181.67 o 
  -4  10   2       39.17       50.83      7.63 o 
  -3  10   2     1546.60     1668.11     15.46 o 
  -2  10   2       51.97       44.96      6.79 o 
  -1  10   2     1236.28     1301.99     19.46 o 
   0  10   2     1986.64     1991.99     35.58 o 
  -5  11   2      369.28      358.01      8.74 o 
  -4  11   2      528.41      552.30      9.64 o 
  -3  11   2     1590.55     1670.95     18.66 o 
  -2  11   2      380.41      337.61     11.41 o 
  -1  11   2       21.84       26.21      6.06 o 
   0  11   2      764.68      826.38     20.68 o 
  -6  12   2      670.79      664.13     16.11 o 
  -5  12   2     1099.54     1100.91     18.76 o 
  -4  12   2      309.69      280.68     10.04 o 
  -3  12   2     1752.33     1870.49     28.24 o 
  -2  12   2      753.15      753.65     15.71 o 
  -1  12   2        5.10        7.25      6.87 o 
   0  12   2      244.61      187.97     20.17 o 
  -6  13   2      710.30      713.64     16.17 o 
  -5  13   2        2.71       -3.77      6.54 o 
  -4  13   2      210.22      184.05      9.58 o 
  -3  13   2     1175.83     1092.14     25.87 o 
  -2  13   2     3038.63     2726.18    116.22 o 
  -7  14   2      370.43      313.63     33.20 o 
  -6  14   2      288.54      137.73     27.37 o 
   0   1   3      663.79      584.68     13.91 o 
   0   2   3    15409.33    15820.26    245.03 o 
  -1   3   3       47.80       36.47      6.25 o 
   0   3   3     8680.33     8590.93    157.17 o 
  -1   4   3     1228.18     1182.33     11.39 o 
   0   4   3     2083.34     2088.96     24.54 o 
  -2   5   3     4700.62     4588.18     36.31 o 
  -1   5   3     1975.93     1885.90     16.89 o 
   0   5   3      796.33      761.49     12.19 o 
  -2   6   3     1549.05     1575.24     10.70 o 
  -1   6   3     3758.81     3709.38     31.18 o 
   0   6   3     4727.25     4728.00     54.02 o 
  -3   7   3      299.08      275.38      5.53 o 
  -2   7   3     3967.59     4153.46     26.70 o 
  -1   7   3     1314.08     1387.02     14.39 o 
   0   7   3      525.26      610.41     12.83 o 
  -3   8   3     7503.77     7891.45     56.70 o 
  -2   8   3      214.80      209.91      6.17 o 
  -1   8   3      166.29      153.63      5.90 o 
   0   8   3     2232.80     2315.06     34.29 o 
  -4   9   3       77.17       88.35      5.48 o 
  -3   9   3      147.72      165.96      7.12 o 
  -2   9   3        6.42        9.21      5.77 o 
  -1   9   3     1375.12     1460.73     20.34 o 
   0   9   3       62.65       55.24      7.81 o 
  -4  10   3      215.76      232.31      6.37 o 
  -3  10   3     4981.57     5086.74     46.72 o 
  -2  10   3     1775.31     1808.98     20.65 o 
  -1  10   3      893.57      874.36     16.26 o 
   0  10   3      538.86      529.19     23.42 o 
  -5  11   3      371.67      360.10      8.85 o 
  -4  11   3       55.09       45.65      6.04 o 
  -3  11   3      252.04      222.74     11.11 o 
  -2  11   3      734.35      721.30     16.18 o 
  -1  11   3      980.32      999.13     17.41 o 
   0  11   3     1210.63     1223.74     36.51 o 
  -5  12   3     2417.45     2589.61     34.00 o 
  -4  12   3       29.12       24.46      6.26 o 
  -3  12   3      242.99      203.88      9.92 o 
  -2  12   3      257.42      226.71     11.59 o 
  -1  12   3      219.22      149.80     10.36 o 
  -6  13   3        5.81       10.66      7.71 o 
  -5  13   3     1479.69     1449.04     29.55 o 
  -4  13   3      939.27      826.79     21.56 o 
   0   0   4    53340.73    58077.21    574.67 o 
   0   1   4        5.87        7.98      8.61 o 
  -1   2   4      302.32      314.97      9.52 o 
   0   2   4     3377.05     3364.03     47.09 o 
  -1   3   4     1511.35     1533.58     11.33 o 
   0   3   4        4.14        7.53      8.71 o 
  -2   4   4     3839.58     3904.16     50.49 o 
  -1   4   4       51.28       47.16      6.23 o 
   0   4   4     3931.08     3959.38     57.51 o 
  -2   5   4     1167.27     1134.18     12.53 o 
  -1   5   4      446.05      444.63      6.54 o 
   0   5   4     1444.85     1560.83     33.43 o 
  -3   6   4    10810.94    11793.62    143.96 o 
  -2   6   4      120.27      128.63      6.53 o 
  -1   6   4     1510.50     1559.67     16.97 o 
   0   6   4       33.15       32.18      8.43 o 
  -3   7   4     1457.69     1429.19     13.46 o 
  -2   7   4      154.42      169.30      5.87 o 
  -1   7   4      248.81      286.57      6.43 o 
   0   7   4     1261.02     1266.23     18.30 o 
  -4   8   4      658.88      707.28     13.75 o 
  -3   8   4     3495.65     3653.22     35.55 o 
  -2   8   4      718.17      759.41     10.02 o 
  -1   8   4     3055.47     3216.14     34.72 o 
   0   8   4      601.77      620.47     13.18 o 
  -4   9   4       53.51       40.73      5.57 o 
  -3   9   4       37.94       36.93      5.51 o 
  -2   9   4      465.80      464.75      8.20 o 
  -1   9   4      158.44      144.35      6.45 o 
   0   9   4      694.39      762.64     18.32 o 
  -5  10   4     6867.39     6793.65    114.05 o 
  -4  10   4       36.81       26.46      5.24 o 
  -3  10   4     1355.77     1366.81     23.88 o 
  -2  10   4       10.38       14.01      6.95 o 
  -1  10   4      645.86      617.80     12.03 o 
   0  10   4      682.43      609.00     20.89 o 
  -5  11   4       40.32       44.84      5.85 o 
  -4  11   4      113.43      107.06      7.35 o 
  -3  11   4      188.87      190.11      8.05 o 
  -2  11   4      352.71      346.44     11.34 o 
  -1  11   4      295.59      265.48     10.07 o 
   0  11   4      696.21      301.64    113.63 o 
  -6  12   4      369.33      380.52     12.40 o 
  -5  12   4       75.92       45.73      7.29 o 
  -4  12   4      486.09      432.12     10.13 o 
  -3  12   4      609.76      496.41     17.26 o 
   0   1   5      495.50      526.97     10.15 o 
   0   2   5     6272.56     6370.15    176.63 o 
  -1   3   5       14.03       14.20      7.96 o 
   0   3   5     2346.62     2500.81     39.90 o 
  -1   4   5     1082.49     1170.10     15.38 o 
   0   4   5      270.07      291.90     10.03 o 
  -2   5   5     1599.36     1664.77     15.65 o 
  -1   5   5      517.91      542.38      8.15 o 
   0   5   5       80.82      110.14     10.05 o 
  -2   6   5     1044.13     1052.37     12.85 o 
  -1   6   5     1609.90     1784.83     19.01 o 
   0   6   5     1261.62     1406.55     21.82 o 
  -3   7   5       13.96       23.25      6.36 o 
  -2   7   5     1160.42     1147.57     10.97 o 
  -1   7   5      299.93      305.53      6.90 o 
   0   7   5      600.84      567.88     13.73 o 
  -3   8   5     3447.85     3547.82     45.15 o 
  -2   8   5        1.10        0.62      5.46 o 
  -1   8   5       79.90       85.34      5.39 o 
   0   8   5      585.85      557.18     16.86 o 
  -4   9   5       93.37       76.05      6.64 o 
  -3   9   5       16.18       32.07      5.55 o 
  -2   9   5       11.79       20.86      6.41 o 
  -1   9   5      736.57      728.72     13.96 o 
   0   9   5       18.18       16.82      8.37 o 
  -4  10   5      243.26      231.69      7.29 o 
  -3  10   5     1304.10     1262.57     19.40 o 
  -2  10   5      583.24      565.85     13.22 o 
  -1  10   5      605.83      537.94     16.07 o 
   0  10   5       20.34      -11.70     19.85 o 
  -5  11   5      105.66      104.38      8.08 o 
  -4  11   5       28.40       24.45      5.77 o 
  -3  11   5        3.70        5.96      6.19 o 
   0   0   6     5987.64     5895.05    376.38 o 
   0   1   6      112.67       89.36     11.96 o 
  -1   2   6       65.25       80.58     11.46 o 
   0   2   6     1269.96     1343.85     26.04 o 
  -1   3   6      296.56      296.15      7.57 o 
   0   3   6      423.87      456.60     11.40 o 
  -2   4   6     2116.70     2188.57     35.74 o 
  -1   4   6      492.63      517.75      7.40 o 
   0   4   6      415.83      410.82     11.58 o 
  -2   5   6      236.33      225.95      6.82 o 
  -1   5   6      621.09      671.28     11.02 o 
   0   5   6     1621.01     1620.17     33.24 o 
  -3   6   6     2035.83     2010.07     37.73 o 
  -2   6   6        8.12        9.48      6.44 o 
  -1   6   6      363.44      359.33     10.25 o 
   0   6   6      320.17      276.25     11.74 o 
  -3   7   6      197.03      181.95      6.64 o 
  -2   7   6       46.94       42.43      6.44 o 
  -1   7   6       40.37       45.97      7.42 o 
   0   7   6        2.31        5.41     10.26 o 
  -4   8   6       12.63       10.74      9.65 o 
  -3   8   6      557.78      564.61      9.15 o 
  -2   8   6      361.07      356.77      9.57 o 
  -1   8   6     1586.81     1631.45     24.89 o 
   0   8   6      235.26      232.88     12.61 o 
  -4   9   6      108.49       66.82      6.79 o 
  -3   9   6       37.68       25.10      6.88 o 
  -2   9   6      127.39       87.01      7.08 o 
  -1   9   6       72.31       40.88      7.78 o 
   0   1   7      154.23      163.92     12.99 o 
   0   2   7     1495.48     1538.98     25.55 o 
  -1   3   7       97.58       93.65      8.03 o 
   0   3   7      541.76      506.98     19.26 o 
  -1   4   7      348.60      382.63      9.56 o 
   0   4   7      432.45      396.17     12.50 o 
  -2   5   7      591.01      583.92     11.98 o 
  -1   5   7       51.62       33.15      8.20 o 
   0   5   7       24.31       18.03     10.78 o 
  -2   6   7      275.92      250.07      8.64 o 
  -1   6   7      528.81      522.30     13.59 o 
   0   6   7      327.20      316.16     12.35 o 
  -3   7   7        5.52        7.36      7.24 o 
  -2   7   7      204.23      147.96      7.93 o 
  -1   7   7      320.88      253.99     14.75 o 
   0   1   8       31.95       12.99     17.09 o 
  -1   2   8      192.62      188.28     15.44 o 
   0   2   8      233.48      201.55     19.51 o 
  -1   3   8      148.80      129.63     10.05 o 
   0   3   8      145.68       71.76     24.59 o