#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_I
_shelx_title '  kristall_1'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      250.04
_exptl_crystal_F_000       432.00
_reflns_d_resolution_high  0.7297
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 
_cell_length_a     5.7554
_cell_length_b     7.9487
_cell_length_c     5.5087
_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   0   0    39311.74    42574.04   1923.91 o
   4   0   0     4593.03     4478.80     37.10 o
   6   0   0     1045.60     1075.03     84.39 o
   2   1   0    12249.76    12834.33    259.31 o
   4   1   0    21943.46    21857.36    625.10 o
   6   1   0     6204.23     6187.58    132.19 o
   0   2   0    18678.96    19485.13    158.61 o
   2   2   0    14954.43    16186.05    323.26 o
   4   2   0      675.68      628.82     16.33 o
   6   2   0    10216.96    10370.41    209.82 o
   2   3   0    16563.21    17289.32    743.17 o
   4   3   0    11992.13    12003.25    216.70 o
   6   3   0     7913.57     7882.59    102.94 o
   0   4   0    62518.78    62264.15   1727.72 o
   2   4   0    32363.00    31444.96   1612.00 o
   4   4   0     2670.50     2631.54     41.19 o
   6   4   0     1139.83     1177.28     27.58 o
   2   5   0     5964.97     5765.14    172.48 o
   4   5   0    16208.14    16228.37    639.02 o
   6   5   0     3812.13     3848.36     28.55 o
   0   6   0    16178.93    14711.25    267.52 o
   2   6   0     3401.93     3188.32     79.07 o
   4   6   0      210.26      215.11     24.15 o
   6   6   0     5591.65     5473.37    179.95 o
   2   7   0     5996.99     5738.82    110.40 o
   4   7   0     7773.86     7665.61    322.74 o
   6   7   0     3887.08     3363.55     91.33 o
   0   8   0    17787.52    17101.55    751.11 o
   2   8   0    14846.51    14280.37    300.36 o
   4   8   0     1152.69     1110.41     43.47 o
   2   9   0     3660.44     3663.74     52.23 o
   4   9   0     5223.24     5149.09    274.10 o
   0  10   0     5345.95     5564.03    216.44 o
   2  10   0     1292.03     1331.91     47.38 o
   1   0   1    14259.91    16169.66    131.95 o
   2   0   1       13.51       43.57     16.83 o
   3   0   1      104.83      135.51     13.07 o
   4   0   1     1992.29     1895.30     22.50 o
   5   0   1     3951.67     3882.08     52.01 o
   6   0   1        3.40       17.49     18.78 o
   7   0   1    11222.06    11263.41    155.22 o
   0   1   1      509.94      580.91     31.21 o
   1   1   1     5716.41     6223.94    167.36 o
   2   1   1       86.77      108.98     10.95 o
   3   1   1    26693.64    26658.63    433.05 o
   4   1   1        0.05       32.70     10.06 o
   5   1   1    16789.78    16484.63    258.98 o
   6   1   1       12.16       37.72     17.75 o
   7   1   1     2773.83     2803.59     23.64 o
   1   2   1    52792.11    58283.42   2008.39 o
   2   2   1     1308.13     1353.50     16.84 o
   3   2   1    14788.63    14647.79    126.45 o
   4   2   1       49.77       72.08     10.13 o
   5   2   1       13.40       42.67     12.15 o
   6   2   1      419.74      449.68     13.42 o
   7   2   1     2371.62     2313.11     45.49 o
   0   3   1      941.65     1100.43     21.34 o
   1   3   1     6898.04     6857.38    142.95 o
   2   3   1      636.49      670.90     12.67 o
   3   3   1    20027.18    19949.65    348.75 o
   4   3   1       25.03       35.53     10.80 o
   5   3   1    14424.56    14032.75    226.53 o
   6   3   1      104.59      137.67     14.11 o
   7   3   1     2903.77     2827.88     67.08 o
   1   4   1     9095.98     8811.26    164.32 o
   2   4   1      253.53      248.40     11.78 o
   3   4   1      354.90      362.10     11.83 o
   4   4   1      357.23      364.02     11.35 o
   5   4   1     3644.86     3568.63     52.90 o
   6   4   1      138.27      137.57     12.40 o
   7   4   1     8709.86     8250.61    237.71 o
   0   5   1      831.33      860.46     20.50 o
   1   5   1     2421.45     2391.59     42.04 o
   2   5   1      128.97      118.02     13.21 o
   3   5   1    15790.32    15479.11    362.75 o
   4   5   1        2.50       29.57     11.62 o
   5   5   1    11388.10    11859.87    267.83 o
   6   5   1        0.48       39.95     12.52 o
   1   6   1    24793.54    24308.65    500.36 o
   2   6   1       26.41       43.86      9.88 o
   3   6   1     6299.57     6187.00    110.38 o
   4   6   1      588.69      579.42     14.58 o
   5   6   1       19.85       66.20     13.17 o
   6   6   1       17.14       45.00     15.66 o
   0   7   1        1.59       13.33     14.11 o
   1   7   1     2233.89     2245.33     47.29 o
   2   7   1       63.85       70.92     11.20 o
   3   7   1     9896.47     9777.54    200.97 o
   4   7   1        1.37        7.26     11.75 o
   5   7   1     8028.72     7910.19    269.36 o
   1   8   1     3883.19     3919.36     55.61 o
   2   8   1      299.20      317.47     13.37 o
   3   8   1      300.78      310.63     14.06 o
   4   8   1        8.88       19.13     12.68 o
   5   8   1     2254.40     2053.13     96.43 o
   0   9   1        1.93       11.91     17.26 o
   1   9   1     1310.35     1361.58     16.32 o
   2   9   1       39.30       61.08     16.10 o
   3   9   1     6118.89     6277.33    141.81 o
   4   9   1        2.97       41.53     19.96 o
   1  10   1     9375.83     9346.16    180.15 o
   2  10   1       11.54       17.46     16.11 o
   0   0   2    51426.56    54614.33    398.15 o
   1   0   2      356.04      454.52     23.86 o
   2   0   2    42369.60    43081.61   1506.08 o
   3   0   2      712.15      693.94     20.69 o
   4   0   2     2455.55     2429.99     49.31 o
   5   0   2      285.48      273.28     16.70 o
   6   0   2     1442.83     1482.83     38.92 o
   7   0   2        1.65       47.47     20.46 o
   1   1   2     3427.15     3397.77     74.24 o
   2   1   2    14757.62    14653.94    243.35 o
   3   1   2      253.85      257.94     10.46 o
   4   1   2    16676.06    16274.16    416.47 o
   5   1   2        8.69       49.96     11.64 o
   6   1   2     7425.79     7437.07    116.25 o
   7   1   2      412.20      405.74     15.21 o
   0   2   2    22327.94    23203.91    358.17 o
   1   2   2      574.30      620.02     16.82 o
   2   2   2     3790.04     3789.63     70.76 o
   3   2   2      126.09      122.91     11.34 o
   4   2   2      481.25      505.34     12.70 o
   5   2   2      180.13      202.69     17.08 o
   6   2   2     7208.53     7237.18     67.72 o
   7   2   2       71.51       59.05     15.09 o
   1   3   2     1644.26     1601.86     25.58 o
   2   3   2     8458.30     8511.58    231.63 o
   3   3   2      990.52      945.29     28.95 o
   4   3   2    18829.61    18469.09    351.01 o
   5   3   2      235.88      277.56     13.91 o
   6   3   2     4967.44     4947.31     51.80 o
   7   3   2      184.59      186.65     15.23 o
   0   4   2    41711.21    42210.01   1524.93 o
   1   4   2       47.81       74.04     13.10 o
   2   4   2    22479.46    22252.87    997.75 o
   3   4   2      248.66      272.13     13.70 o
   4   4   2     2069.28     2093.69     34.51 o
   5   4   2      194.46      180.68     12.43 o
   6   4   2      897.36      887.92     28.73 o
   7   4   2       16.64        2.59     19.13 o
   1   5   2     1764.17     1740.54     27.93 o
   2   5   2     9382.95     8912.24    291.71 o
   3   5   2       46.69       73.24     10.92 o
   4   5   2     9992.84    10015.38    164.57 o
   5   5   2        3.51       38.93     21.30 o
   6   5   2     5887.74     5737.50     84.94 o
   0   6   2     6661.49     6420.60    351.15 o
   1   6   2        3.85       37.94     10.94 o
   2   6   2     3896.59     3776.77     67.01 o
   3   6   2      311.99      315.14     13.05 o
   4   6   2      396.41      425.32     18.26 o
   5   6   2      157.87      184.94     15.00 o
   6   6   2     5414.57     4995.33    165.37 o
   1   7   2      746.93      760.30     14.45 o
   2   7   2     4694.04     4580.22     66.07 o
   3   7   2      257.17      260.36     13.52 o
   4   7   2     8939.95     9228.52    248.54 o
   5   7   2       56.07       84.97     14.78 o
   0   8   2    19406.64    19970.34    581.16 o
   1   8   2      172.67      166.54     16.41 o
   2   8   2     8386.46     8658.36    149.93 o
   3   8   2       63.74       87.88     14.29 o
   4   8   2     1159.92     1188.45     28.88 o
   1   9   2      465.48      512.98     16.77 o
   2   9   2     3055.48     3106.99     77.36 o
   3   9   2      147.40      187.60     19.77 o
   0  10   2     2569.07     2528.10     34.17 o
   1  10   2        0.53       20.88     18.72 o
   2  10   2     1394.00     1340.60     34.34 o
   1   0   3    10057.95     9848.08    392.39 o
   2   0   3     2083.21     2084.84     41.70 o
   3   0   3     1853.26     1778.00     35.48 o
   4   0   3     1319.80     1236.85     23.45 o
   5   0   3     5010.20     5084.40     34.45 o
   6   0   3     1031.33     1012.53     42.89 o
   7   0   3     7731.31     7954.29    398.67 o
   0   1   3     1008.80      953.86     29.17 o
   1   1   3     4046.03     3897.53     66.11 o
   2   1   3      835.41      812.30     14.30 o
   3   1   3    12447.37    12526.93    197.30 o
   4   1   3        0.08       24.08     14.92 o
   5   1   3     9630.81    10036.99    147.35 o
   6   1   3      300.18      323.66     14.56 o
   7   1   3     1906.35     1909.03     45.33 o
   1   2   3    41215.25    39169.87    894.96 o
   2   2   3      961.15      928.87     20.21 o
   3   2   3     8154.53     8057.90    118.92 o
   4   2   3     2306.30     2254.40     30.12 o
   5   2   3      124.66      164.06     13.94 o
   6   2   3      525.05      512.77     18.72 o
   7   2   3     2427.16     2306.25     71.35 o
   0   3   3     2116.02     2019.77     24.98 o
   1   3   3      918.03      927.99     21.22 o
   2   3   3      260.00      248.18     12.62 o
   3   3   3    13278.73    13154.97    335.57 o
   4   3   3        6.23       19.42     11.18 o
   5   3   3     9016.38     9227.65    169.12 o
   6   3   3      191.43      225.38     15.09 o
   1   4   3     8410.06     8037.82    170.10 o
   2   4   3      992.42      953.84     16.74 o
   3   4   3      539.05      520.79     14.38 o
   4   4   3     1478.32     1417.07     18.32 o
   5   4   3     2698.96     2702.87     51.83 o
   6   4   3      584.75      573.25     32.04 o
   0   5   3      507.17      496.93     26.61 o
   1   5   3     3187.28     3100.97     45.76 o
   2   5   3      707.62      706.65     14.36 o
   3   5   3     7616.16     7672.64    197.79 o
   4   5   3        0.41       -5.46     14.05 o
   5   5   3     6580.90     6675.72    129.02 o
   6   5   3      249.63      272.26     18.51 o
   1   6   3    18964.02    18569.71    487.22 o
   2   6   3      837.52      814.80     20.40 o
   3   6   3     6977.86     7068.56    157.42 o
   4   6   3      856.23      889.71     35.36 o
   5   6   3       14.69       41.21     20.72 o
   0   7   3      786.76      845.49     33.51 o
   1   7   3      928.11      902.41     16.54 o
   2   7   3      255.73      275.70     14.58 o
   3   7   3     6466.18     6634.01    147.20 o
   4   7   3        0.89       26.97     21.95 o
   5   7   3     5206.35     5074.86    131.26 o
   1   8   3     4209.63     4350.69     86.07 o
   2   8   3      321.87      313.13     17.03 o
   3   8   3       60.77      109.89     29.62 o
   4   8   3      987.73      959.76     27.94 o
   0   9   3      497.94      610.48     52.78 o
   1   9   3      604.41      697.39     19.52 o
   2   9   3      162.04      174.38     16.20 o
   3   9   3     4160.77     4055.27    183.58 o
   0   0   4    27397.78    24981.52    462.15 o
   1   0   4     1628.89     1599.54     36.64 o
   2   0   4    14330.80    15002.13    549.21 o
   3   0   4     1130.61     1136.44     43.51 o
   4   0   4     1585.07     1636.82     49.12 o
   5   0   4     1214.94     1230.73     49.84 o
   6   0   4      520.54      530.20     36.92 o
   1   1   4     2486.78     2424.30     24.23 o
   2   1   4     7694.43     7727.20    146.40 o
   3   1   4      730.71      748.95     17.08 o
   4   1   4    12195.17    12560.08    154.44 o
   5   1   4      269.22      285.52     13.40 o
   6   1   4     4964.32     5153.19     69.58 o
   0   2   4     5918.06     5649.21     81.70 o
   1   2   4       27.42       75.54     16.42 o
   2   2   4     2219.84     2202.15     28.10 o
   3   2   4     2200.89     2136.16     44.23 o
   4   2   4      481.12      517.44     16.76 o
   5   2   4     1373.03     1395.47     29.99 o
   6   2   4     4867.75     4823.74    110.29 o
   1   3   4     2958.47     2848.13     39.32 o
   2   3   4     6822.98     6591.99    126.23 o
   3   3   4       67.49       90.39     14.60 o
   4   3   4    10310.21    10566.12    220.18 o
   5   3   4        2.24        5.83     12.87 o
   6   3   4     4651.18     4690.71    222.10 o
   0   4   4    19487.20    18553.06    340.73 o
   1   4   4      286.81      301.13     16.52 o
   2   4   4    11190.29    10719.34    341.38 o
   3   4   4     1403.26     1317.39     23.71 o
   4   4   4     1207.64     1304.08     34.72 o
   5   4   4     1050.70     1014.04     27.10 o
   6   4   4      404.27      417.41     25.33 o
   1   5   4     1411.84     1379.93     23.32 o
   2   5   4     5002.54     4936.72     63.77 o
   3   5   4      776.88      851.38     23.08 o
   4   5   4     8658.43     8805.89    268.34 o
   5   5   4      362.99      409.16     23.66 o
   0   6   4     3926.69     4026.71     84.68 o
   1   6   4      527.26      526.74     27.32 o
   2   6   4     1235.69     1282.77     27.91 o
   3   6   4      782.30      804.58     26.29 o
   4   6   4      295.53      321.59     14.21 o
   5   6   4      791.97      787.90     27.45 o
   1   7   4     1352.91     1481.50     57.62 o
   2   7   4     3559.91     3563.87     61.67 o
   3   7   4      128.44      171.90     17.20 o
   4   7   4     5975.04     6157.57    281.71 o
   0   8   4     9381.21     9555.73    420.10 o
   1   8   4        6.88       20.33     18.33 o
   2   8   4     5852.80     5649.08    144.84 o
   3   8   4      978.06      959.88     62.19 o
   1   9   4      859.54      879.54     31.80 o
   1   0   5     5992.34     5649.33    102.18 o
   2   0   5     1425.70     1357.14     57.86 o
   3   0   5       44.68       85.95     20.40 o
   4   0   5     1708.25     1814.15     31.28 o
   5   0   5     1183.18     1214.69     26.41 o
   0   1   5     3678.71     3471.86     29.47 o
   1   1   5      877.29      887.97     24.15 o
   2   1   5     1970.03     2009.40     30.44 o
   3   1   5     6650.13     6940.84    137.74 o
   4   1   5       23.37       24.98     14.22 o
   5   1   5     5083.51     5182.45    131.53 o
   1   2   5    16589.89    15746.62    307.44 o
   2   2   5     1043.04     1055.15     17.72 o
   3   2   5     6487.06     6934.51    165.45 o
   4   2   5     2026.57     2081.25     37.58 o
   5   2   5        9.11       45.24     15.46 o
   0   3   5     3758.79     3609.61     80.42 o
   1   3   5     2055.65     2051.07     33.91 o
   2   3   5     1485.86     1567.23     17.40 o
   3   3   5     4724.08     4883.21    122.67 o
   4   3   5       22.12       40.93     14.30 o
   5   3   5     4411.48     4449.11    189.80 o
   1   4   5     4007.36     3893.88     89.98 o
   2   4   5      978.73     1028.10     34.25 o
   3   4   5      223.39      267.31     18.11 o
   4   4   5     1559.83     1536.96     31.82 o
   5   4   5     1640.37     1646.75     77.79 o
   0   5   5     2334.90     2429.79     58.29 o
   1   5   5      363.45      413.52     25.00 o
   2   5   5     1439.26     1420.54     20.29 o
   3   5   5     5070.13     5394.47    176.78 o
   4   5   5       16.55       38.17     16.30 o
   1   6   5    11358.57    11061.10    301.15 o
   2   6   5      793.90      796.38     28.75 o
   3   6   5     2845.51     2909.39     62.94 o
   4   6   5     1103.99     1136.59     44.38 o
   0   7   5     1963.29     1929.88     61.23 o
   1   7   5      806.27      853.00     39.49 o
   2   7   5      894.48      862.35     29.52 o
   3   7   5     3071.40     3002.55    151.99 o
   1   8   5     1701.96     1707.58     75.46 o
   0   0   6    13666.59    12969.85     95.95 o
   1   0   6      164.13      168.22     23.67 o
   2   0   6     6329.24     6778.65    249.55 o
   3   0   6     3047.14     3253.35    122.64 o
   4   0   6      989.95      963.71     24.71 o
   1   1   6     2311.89     2283.87     55.27 o
   2   1   6     2736.27     2864.84     61.19 o
   3   1   6      270.22      301.85     15.10 o
   4   1   6     5228.86     5418.07    184.31 o
   0   2   6     2362.63     2326.09     50.11 o
   1   2   6      799.52      845.78     19.58 o
   2   2   6     1225.10     1298.82     20.83 o
   3   2   6     2099.90     2157.83     53.94 o
   4   2   6      247.92      280.07     16.09 o
   1   3   6     1717.28     1699.97     36.60 o
   2   3   6     2982.67     3129.23     67.67 o
   3   3   6      606.21      643.31     29.85 o
   4   3   6     3803.12     3718.35    119.09 o
   0   4   6     9663.60     9484.88    278.13 o
   1   4   6      398.49      414.13     22.26 o
   2   4   6     5781.92     5951.08    106.23 o
   3   4   6     2033.63     2102.15     63.76 o
   1   5   6     1777.41     1726.65     56.92 o
   2   5   6     1803.98     1778.07     42.24 o
   3   5   6      115.16      129.13     18.54 o
   0   6   6     2086.50     2133.24    205.51 o
   1   6   6      155.42      184.17     26.61 o
   2   6   6      485.10      505.89     56.75 o
   1   0   7     1096.07     1043.43     58.05 o
   2   0   7      780.72      771.17     32.58 o
   0   1   7     3722.49     3541.90     54.20 o
   1   1   7      632.49      647.45     25.87 o
   2   1   7     1502.46     1485.99     35.42 o
   1   2   7     6321.18     5731.75     82.74 o
   2   2   7     1264.81     1234.21     33.16 o
   0   3   7     2304.81     2202.72     69.82 o
   1   3   7      306.09      299.37     24.21 o
   2   3   7     1940.61     2123.86     51.01 o