# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I
_shelx_title '  User-defined' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      145.05 
_exptl_crystal_F_000       416.00 
_reflns_d_resolution_high  0.7701 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, z+1/2' 
 'x, -y+1/2, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, -z-1/2' 
 '-x, y-1/2, -z' 
 'x-1/2, y, -z-1/2' 
 
_cell_length_a    10.0871 
_cell_length_b     5.8845 
_cell_length_c     4.6820 
_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     3871.39     3905.86     36.64 o 
   4   0   0      165.62      149.41      5.11 o 
   6   0   0     2504.19     2439.36     53.80 o 
   8   0   0       13.66       18.60      2.88 o 
  10   0   0      494.51      479.57     29.40 o 
  12   0   0      105.79       99.26     18.82 o 
   2   1   0     1336.23     1317.68     22.90 o 
   4   1   0     3997.16     3839.48     46.93 o 
   6   1   0     9292.81     9239.53    118.30 o 
   8   1   0      226.90      245.16      7.89 o 
  10   1   0     3887.58     3825.76    113.70 o 
  12   1   0     3653.05     4139.13    221.13 o 
   0   2   0    18267.30    16253.40    502.96 o 
   2   2   0      847.54      826.48     11.14 o 
   4   2   0     1406.62     1513.41     19.82 o 
   6   2   0    11658.77    11585.51    153.14 o 
   8   2   0      138.41      136.53      5.83 o 
  10   2   0      937.48      919.39     26.12 o 
  12   2   0      345.26      355.36     32.20 o 
   2   3   0       55.57       67.87      4.35 o 
   4   3   0     6268.62     6607.80     99.62 o 
   6   3   0     6287.83     6466.33    101.26 o 
   8   3   0       19.82       17.40      3.63 o 
  10   3   0     1944.68     1955.58     48.84 o 
  12   3   0     3243.09     3319.42    181.19 o 
   0   4   0    21039.54    21699.63    649.26 o 
   2   4   0     1255.01     1258.39     63.47 o 
   4   4   0      424.81      447.00     11.49 o 
   6   4   0     2617.15     2708.37     52.09 o 
   8   4   0       61.21       74.16      7.78 o 
  10   4   0      509.00      498.78     24.37 o 
   2   5   0      829.59      795.43     32.46 o 
   4   5   0     1025.31     1033.35     24.03 o 
   6   5   0     3934.08     4028.69     99.32 o 
   8   5   0      359.53      392.36     21.40 o 
   0   6   0     7633.79     7389.78    362.23 o 
   2   6   0      913.68      854.69     28.18 o 
   4   6   0      140.83      132.36      9.99 o 
   6   6   0     2687.83     2744.74     78.53 o 
   8   6   0        9.51       27.42      9.01 o 
   2   7   0        5.44       12.44      6.25 o 
   4   7   0     2198.52     2178.13     70.28 o 
   1   0   1     3391.93     3263.15     36.87 o 
   2   0   1      973.18      942.56      8.07 o 
   3   0   1     3721.65     3598.64     42.41 o 
   4   0   1     3272.78     3512.72     37.17 o 
   5   0   1      483.71      463.52      9.69 o 
   6   0   1       43.43       40.22      4.23 o 
   7   0   1     5992.24     5944.93    148.07 o 
   8   0   1        2.33       11.66      6.69 o 
   9   0   1     3085.81     3052.96     83.78 o 
  10   0   1      156.74      130.00     10.98 o 
  11   0   1      681.52      640.51     43.79 o 
  12   0   1        0.92       -5.87     10.97 o 
   0   1   1      646.75      652.81     13.01 o 
   1   1   1     4786.82     5006.35     38.45 o 
   2   1   1      549.00      559.60      6.62 o 
   3   1   1    11169.93    10815.07     88.21 o 
   4   1   1       16.34       11.30      1.11 o 
   5   1   1     2544.42     2613.26     38.47 o 
   6   1   1       33.80       46.23      1.88 o 
   7   1   1        1.74        2.60      1.04 o 
   8   1   1      198.11      184.71      6.26 o 
   9   1   1      566.38      554.70     12.51 o 
  10   1   1       56.80       48.28      4.94 o 
  11   1   1       42.12       51.77      7.83 o 
  12   1   1       16.63       13.56      6.29 o 
   1   2   1     2894.85     3028.34     28.22 o 
   3   2   1      840.76      804.89      7.73 o 
   4   2   1       28.53       31.36      1.81 o 
   5   2   1      677.64      682.96      7.78 o 
   6   2   1       12.89       18.06      1.95 o 
   7   2   1     4403.46     4427.40     49.88 o 
   8   2   1      973.39      965.31     14.85 o 
   9   2   1     4337.38     4413.32     67.01 o 
  10   2   1      120.69      133.96      9.01 o 
  11   2   1      445.89      419.11     15.10 o 
  12   2   1        1.65        4.09      4.56 o 
   0   3   1      282.74      308.52      7.52 o 
   1   3   1     3757.45     3814.57     48.36 o 
   2   3   1     1122.17     1149.34     15.36 o 
   3   3   1     7486.83     7603.30     94.25 o 
   4   3   1       73.99       80.08      2.76 o 
   5   3   1     1466.99     1478.37     17.05 o 
   6   3   1      341.39      335.56      5.34 o 
   7   3   1       19.31       24.90      2.16 o 
   8   3   1       15.88       22.35      5.01 o 
   9   3   1      482.23      476.97     11.22 o 
  10   3   1        1.72       19.55      9.70 o 
  11   3   1       18.90       18.74      6.42 o 
   1   4   1     1089.02     1096.57     17.78 o 
   2   4   1       61.81       65.17      3.28 o 
   3   4   1     1530.79     1547.13     27.04 o 
   4   4   1      376.65      357.04     11.14 o 
   5   4   1      175.03      176.02      5.14 o 
   6   4   1       17.96       15.15      2.34 o 
   7   4   1     3715.41     3866.43     61.56 o 
   8   4   1       69.03       63.15      4.18 o 
   9   4   1     2232.73     2262.75     44.24 o 
  10   4   1       18.92       15.29      6.04 o 
   0   5   1      697.50      624.01     19.78 o 
   1   5   1     1447.23     1469.93     36.48 o 
   2   5   1       41.89       49.61      3.89 o 
   3   5   1     4490.17     4499.01     72.36 o 
   4   5   1      162.88      147.57      5.77 o 
   5   5   1     1105.83     1082.71     20.92 o 
   6   5   1      139.65      117.76      5.83 o 
   7   5   1        1.81        8.34      3.32 o 
   8   5   1      183.45      186.55      9.15 o 
   9   5   1      322.76      315.49     14.00 o 
   1   6   1      996.64      973.02     22.57 o 
   2   6   1        3.66        2.50      2.85 o 
   3   6   1      451.41      426.06     11.61 o 
   4   6   1       53.05       61.02      5.36 o 
   5   6   1      227.16      213.08      8.52 o 
   6   6   1        7.19       23.69      7.80 o 
   7   6   1     1885.43     1924.81     49.37 o 
   0   7   1       49.73       52.03      8.55 o 
   1   7   1     1006.52      960.24     24.92 o 
   2   7   1      311.97      307.90     12.45 o 
   3   7   1     2541.97     2522.93     56.54 o 
   4   7   1        8.81       13.63      4.86 o 
   1   0   2     2098.59     2078.92     23.84 o 
   2   0   2     3852.77     3743.83     36.42 o 
   3   0   2       26.51       22.93      1.39 o 
   4   0   2     5317.58     5171.45     62.40 o 
   5   0   2        1.29        0.82      3.13 o 
   6   0   2     2786.97     2793.37     59.25 o 
   7   0   2      565.51      560.57     15.73 o 
   8   0   2      793.76      807.76     29.00 o 
   9   0   2      346.03      371.68     30.71 o 
  10   0   2      641.28      718.92     50.42 o 
  11   0   2        8.81       41.36     27.60 o 
  12   0   2      208.91      201.07     25.92 o 
   1   1   2     1229.87     1231.82     18.27 o 
   2   1   2      606.44      638.12      6.90 o 
   3   1   2       33.09       32.62      1.28 o 
   4   1   2     4069.24     4085.47     44.23 o 
   5   1   2     1249.03     1203.08     17.50 o 
   6   1   2     1598.66     1562.57     30.79 o 
   7   1   2        8.88       13.49      5.57 o 
   8   1   2     2089.51     2068.45     40.09 o 
   9   1   2       30.64       28.65      3.97 o 
  10   1   2     1787.03     1809.73     47.07 o 
  11   1   2      541.45      539.91     19.80 o 
  12   1   2     1057.33     1084.90     56.30 o 
   0   2   2     6688.87     6794.01     90.78 o 
   1   2   2      463.03      463.61      6.79 o 
   2   2   2     9110.01     9592.30     91.85 o 
   3   2   2       29.52       32.42      1.91 o 
   4   2   2      837.91      811.56      9.82 o 
   5   2   2      192.94      193.72      4.39 o 
   6   2   2      405.21      405.10      7.44 o 
   7   2   2     1129.97     1138.92     26.06 o 
   8   2   2       26.36       33.44      4.20 o 
   9   2   2      323.48      292.14     10.26 o 
  10   2   2       15.90       33.26      8.05 o 
  11   2   2       98.24      108.34      7.98 o 
   1   3   2      534.63      534.61      8.35 o 
   2   3   2       16.16       26.27      2.03 o 
   3   3   2      170.09      171.69      4.76 o 
   4   3   2     1251.08     1255.32     16.01 o 
   5   3   2     1254.71     1194.57     15.35 o 
   6   3   2     1339.25     1339.79     21.57 o 
   7   3   2       36.05       40.71      2.99 o 
   8   3   2     2881.91     2876.18     56.19 o 
   9   3   2        0.62       -1.42      2.89 o 
  10   3   2     2359.81     2429.45     52.82 o 
  11   3   2      373.31      359.67     16.02 o 
   0   4   2     2192.63     2232.09     46.05 o 
   1   4   2      783.55      791.97     13.60 o 
   2   4   2     2410.12     2419.48     36.83 o 
   3   4   2       45.04       43.20      2.75 o 
   4   4   2     1997.24     2017.45     28.97 o 
   5   4   2       20.11       33.81      3.44 o 
   6   4   2     1042.27     1079.54     20.84 o 
   7   4   2      500.58      476.58     12.02 o 
   8   4   2      345.05      333.35     10.13 o 
   9   4   2      242.62      246.69     11.63 o 
  10   4   2      312.18      325.45     15.36 o 
   1   5   2      577.59      534.42     12.87 o 
   2   5   2      487.94      478.32     12.11 o 
   3   5   2        1.99        3.33      2.82 o 
   4   5   2     2606.42     2645.83     45.91 o 
   5   5   2      589.98      588.95     13.95 o 
   6   5   2      883.99      884.96     22.65 o 
   7   5   2        1.10        5.43      3.68 o 
   8   5   2      637.44      646.44     19.75 o 
   0   6   2     1375.57     1350.41     43.60 o 
   1   6   2      393.80      388.55     12.31 o 
   2   6   2     2075.68     2082.44     42.47 o 
   3   6   2       40.18       45.49      4.96 o 
   4   6   2      593.57      574.07     16.24 o 
   5   6   2       30.40       41.33      5.65 o 
   6   6   2      712.62      682.24     22.35 o 
   1   7   2      190.07      175.65      9.77 o 
   2   7   2       21.74       38.43      5.76 o 
   3   7   2       52.05       45.85      6.03 o 
   1   0   3      203.34      234.35      7.08 o 
   2   0   3     1140.55     1161.46     19.17 o 
   3   0   3      719.24      712.87     13.37 o 
   4   0   3     1563.00     1538.07     26.23 o 
   5   0   3      903.62      910.55     23.85 o 
   6   0   3       43.32       36.79      4.51 o 
   7   0   3     2317.60     2334.14     60.04 o 
   8   0   3     3258.65     2364.64    833.86 o 
   9   0   3     2459.41     2274.53    120.64 o 
  10   0   3      238.25      205.67     26.52 o 
  11   0   3     1196.39     1192.78     85.50 o 
   0   1   3       57.65       58.39      4.48 o 
   1   1   3     3864.66     3867.81     47.64 o 
   2   1   3     1125.66     1124.56     23.50 o 
   3   1   3     3430.56     3352.46     43.13 o 
   4   1   3     2136.50     2088.98     28.53 o 
   5   1   3      615.73      592.47     15.82 o 
   6   1   3      686.98      641.84     17.00 o 
   7   1   3      529.80      514.06     17.32 o 
   8   1   3       16.83       23.38      4.50 o 
   9   1   3        0.12        1.04      3.46 o 
  10   1   3      939.92     1019.30     28.61 o 
  11   1   3       71.33       75.63      8.45 o 
   1   2   3      102.77      104.12      4.00 o 
   2   2   3     4348.80     4363.09     48.16 o 
   3   2   3     1366.25     1396.92     22.42 o 
   4   2   3       49.17       47.62      2.63 o 
   5   2   3     2133.28     2055.57     34.52 o 
   6   2   3       19.95       22.40      3.42 o 
   7   2   3      904.51      902.98     22.42 o 
   8   2   3     1045.58     1060.53     27.20 o 
   9   2   3     1639.71     1579.57     39.43 o 
  10   2   3        3.87        2.56      4.11 o 
   0   3   3      709.27      710.98     15.62 o 
   1   3   3     1926.17     1964.79     26.61 o 
   2   3   3      425.80      437.86      8.29 o 
   3   3   3     2527.71     2521.21     31.96 o 
   4   3   3     2407.05     2356.45     36.00 o 
   5   3   3      923.97      895.73     15.82 o 
   6   3   3       85.92       93.84      4.81 o 
   7   3   3      725.15      708.10     18.51 o 
   8   3   3        2.95        2.80      3.13 o 
   9   3   3        0.33        6.72      4.19 o 
  10   3   3      501.20      525.15     18.95 o 
   1   4   3       33.36       34.18      3.33 o 
   2   4   3     1214.28     1229.66     21.71 o 
   3   4   3      666.94      661.51     13.25 o 
   4   4   3      503.69      507.48     12.24 o 
   5   4   3      696.50      675.57     16.06 o 
   6   4   3       20.98       30.64      4.26 o 
   7   4   3     1378.07     1385.42     34.05 o 
   8   4   3     1757.22     1801.21     44.78 o 
   9   4   3     1498.42     1520.25     40.66 o 
   0   5   3        6.33       10.03      4.26 o 
   1   5   3     2200.42     2233.96     42.04 o 
   2   5   3      792.93      803.96     19.08 o 
   3   5   3     1614.77     1617.31     31.29 o 
   4   5   3      803.91      796.67     19.81 o 
   5   5   3      203.99      203.81      9.91 o 
   6   5   3      761.06      832.50     29.61 o 
   7   5   3      182.09      186.80     14.03 o 
   1   6   3       11.63       13.38      4.39 o 
   2   6   3     1008.44     1023.46     25.49 o 
   3   6   3      297.45      309.99     13.03 o 
   4   6   3      197.78      195.41     10.81 o 
   0   0   4     4801.28     4758.24    103.07 o 
   1   0   4      913.70      899.47     16.09 o 
   2   0   4     2169.45     2191.83     61.01 o 
   3   0   4      118.96      113.07     10.05 o 
   4   0   4     1203.70     1229.30     26.48 o 
   5   0   4     1291.42     1274.43     37.51 o 
   6   0   4       11.08       15.86      4.92 o 
   7   0   4      770.86      764.34     45.45 o 
   8   0   4       51.61       64.26     18.34 o 
   9   0   4      137.15      143.47     23.08 o 
   1   1   4       45.25       42.54      2.64 o 
   2   1   4      273.11      294.27      8.53 o 
   3   1   4       15.69       30.94      4.02 o 
   4   1   4      317.42      295.98      9.13 o 
   5   1   4     1654.23     1571.48     40.70 o 
   6   1   4     1314.23     1253.39     33.97 o 
   7   1   4       80.40       73.03      7.15 o 
   8   1   4     1508.15     1492.81     44.24 o 
   9   1   4        5.53        6.85      5.13 o 
   0   2   4      852.71      840.72     18.36 o 
   1   2   4     2314.82     2291.95     30.46 o 
   2   2   4     1589.88     1618.18     23.93 o 
   3   2   4      109.66      104.70      3.80 o 
   4   2   4     1452.68     1475.61     29.43 o 
   5   2   4      295.42      285.80      8.74 o 
   6   2   4      919.38      911.48     24.69 o 
   7   2   4      152.83      148.67      9.21 o 
   8   2   4       77.26       86.32      8.39 o 
   9   2   4      123.24      129.53      9.43 o 
   1   3   4      149.21      142.66      4.97 o 
   2   3   4      688.68      679.75     13.45 o 
   3   3   4       50.38       47.36      3.63 o 
   4   3   4      663.85      647.76     16.86 o 
   5   3   4     1045.12     1053.92     24.51 o 
   6   3   4     1022.50     1065.87     27.02 o 
   7   3   4      151.39      147.33      8.99 o 
   8   3   4      771.22      754.91     23.28 o 
   0   4   4     2159.15     2289.25     54.95 o 
   1   4   4      879.87      903.22     17.83 o 
   2   4   4     1213.91     1260.01     25.88 o 
   3   4   4       83.39       93.50      5.46 o 
   4   4   4     1010.63      976.26     25.55 o 
   5   4   4      628.11      608.00     18.60 o 
   6   4   4       63.89       61.83      7.75 o 
   7   4   4      389.72      380.02     17.74 o 
   1   5   4       10.15       12.94      3.91 o 
   2   5   4       50.48       49.61      5.70 o 
   3   5   4       80.25       89.24      7.49 o 
   4   5   4       57.22       61.97      7.52 o 
   1   0   5        0.38       -2.92      3.95 o 
   2   0   5      412.62      387.75     16.17 o 
   3   0   5      551.14      525.05     20.79 o 
   4   0   5      325.13      322.64     20.69 o 
   5   0   5     1821.17     2013.86    112.48 o 
   6   0   5      243.13      213.59     24.50 o 
   7   0   5      391.20      379.72     43.36 o 
   0   1   5      258.02      279.08     14.47 o 
   1   1   5     1969.40     2083.93     40.19 o 
   2   1   5      554.29      540.65     16.32 o 
   3   1   5       64.10       68.39      7.50 o 
   4   1   5      465.65      422.44     17.26 o 
   5   1   5     1164.04     1192.32     39.15 o 
   6   1   5       74.02       81.00      9.04 o 
   7   1   5      446.84      431.11     20.71 o 
   1   2   5       12.00       20.53      3.14 o 
   2   2   5       23.90       29.30      4.17 o 
   3   2   5       16.29        9.77      4.26 o 
   4   2   5       16.61       13.74      4.86 o 
   5   2   5     1417.89     1427.59     44.12 o 
   6   2   5      268.15      267.66     15.76 o 
   0   3   5      522.93      557.72     20.76 o 
   1   3   5     2464.44     2583.79     45.69 o 
   2   3   5      659.75      657.28     17.67 o 
   3   3   5       52.34       53.95      5.91 o 
   4   3   5      239.77      260.21     13.46 o 
   5   3   5      547.81      561.19     21.31 o 
   1   4   5        5.15       22.37      6.37 o 
   2   4   5      182.96      180.68     10.32 o 
   0   0   6        5.32        1.75      5.04 o 
   1   0   6      868.18      844.99     52.45 o 
   2   0   6      755.53      633.67     39.47 o 
   1   1   6        6.46       18.09      8.25 o