#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_s4
_shelx_title ' s4 in P 21 3'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      156.20
_exptl_crystal_F_000       716.00
_reflns_d_resolution_high  0.7581
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 'y, z, x'
 '-y+1/2, -z, x+1/2'
 'y+1/2, -z+1/2, -x'
 '-y, z+1/2, -x+1/2'
 'z, x, y'
 '-z, x+1/2, -y+1/2'
 '-z+1/2, -x, y+1/2'
 'z+1/2, -x+1/2, -y'
 
_cell_length_a     9.4984
_cell_length_b     9.4984
_cell_length_c     9.4984
_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   1   1     1139.49     1133.90     41.00 o
   1   1   1     8712.44     9784.48    218.01 o
   0   0   2       28.94       43.39     17.50 o
   1   0   2     7658.35     7658.76    174.24 o
   0   1   2       14.21       26.68     23.05 o
   1   1   2     2469.65     2717.94     78.31 o
   0   2   2     2006.79     1865.67     73.02 o
   1   2   2      436.24      450.19     23.59 o
   2   2   2     7759.72     8760.13    273.92 o
   1   0   3    13631.88    13672.86    376.84 o
   2   0   3    24399.44    23492.22    729.11 o
   0   1   3     5316.00     5169.93    225.97 o
   1   1   3     1477.91     1467.24     67.95 o
   2   1   3     1174.83     1205.56     52.37 o
   0   2   3     1168.04     1028.02     43.24 o
   1   2   3     7829.06     8023.40    156.34 o
   2   2   3     4042.74     4938.29    192.31 o
   0   3   3     1252.89     1254.93     50.97 o
   1   3   3     4688.81     4824.43    150.58 o
   2   3   3     1063.67     1233.53     93.02 o
   3   3   3     1320.00     1203.65     93.51 o
   0   0   4      320.10      317.52     27.40 o
   1   0   4        4.84       45.19     17.71 o
   2   0   4      623.19      804.89     38.52 o
   3   0   4      254.26      285.52     16.15 o
   0   1   4     2207.55     2531.05    199.29 o
   1   1   4     1717.93     1580.28     89.09 o
   2   1   4     4108.53     4520.93    134.77 o
   3   1   4     2482.26     2465.07    171.86 o
   0   2   4       21.11      -18.82     34.86 o
   1   2   4      575.16      567.83     29.38 o
   2   2   4     1407.43     1422.93     67.75 o
   3   2   4     3124.38     3186.76    119.14 o
   0   3   4      508.45      463.54     31.46 o
   1   3   4      879.75      933.68     46.29 o
   2   3   4     4425.22     4694.07    176.82 o
   3   3   4      953.55     1040.11     56.26 o
   0   4   4       11.49        7.24     42.89 o
   1   4   4      115.31      123.35     16.51 o
   2   4   4     1070.39     1087.86     59.20 o
   3   4   4     5840.18     5757.80    184.28 o
   4   4   4     4014.26     4107.96    282.97 o
   1   0   5     1919.56     1823.67     87.75 o
   2   0   5     1086.74      994.63     46.38 o
   3   0   5      529.23      541.29     24.83 o
   4   0   5     2987.49     3120.04    127.58 o
   0   1   5     1154.36     1212.72     53.13 o
   1   1   5    10280.88    10756.74    213.53 o
   2   1   5      977.64      986.25     85.79 o
   3   1   5      499.11      530.10     33.17 o
   4   1   5     4676.07     4388.18    157.93 o
   0   2   5      149.18      166.39     16.23 o
   1   2   5      148.22      152.65     36.75 o
   2   2   5     4272.42     4607.57    148.25 o
   3   2   5      582.62      611.31     30.79 o
   4   2   5     2338.40     2309.76     95.51 o
   0   3   5       10.63       30.29     20.15 o
   1   3   5     4483.70     4533.65    151.98 o
   2   3   5    11897.69    12363.55    375.08 o
   3   3   5      191.42      157.45     18.36 o
   4   3   5      699.82      721.78     34.39 o
   0   4   5     4015.29     4010.86    220.01 o
   1   4   5     4567.16     4455.60    197.32 o
   2   4   5     1075.12     1047.78     53.25 o
   3   4   5      221.01      217.83     47.08 o
   4   4   5      552.85      521.69     28.83 o
   0   5   5       32.78      -48.82     48.82 o
   1   5   5      774.66      783.29     39.27 o
   2   5   5     1228.31     1215.95     93.84 o
   3   5   5     1033.28     1029.54     48.89 o
   4   5   5     3107.47     3050.71    132.54 o
   5   5   5     2699.45     2529.27    203.02 o
   0   0   6      519.80      449.48     26.05 o
   1   0   6        4.54       -2.90     38.07 o
   2   0   6     1561.13     1511.68     68.64 o
   3   0   6       18.94       38.92     25.67 o
   4   0   6    11694.56    11435.90    266.85 o
   5   0   6      117.59      155.33     31.20 o
   0   1   6      428.46      466.75     22.41 o
   1   1   6     1053.25     1064.29     54.43 o
   2   1   6     1607.08     1514.75     69.37 o
   3   1   6      797.42      749.08     32.89 o
   4   1   6     2061.63     1947.37     87.29 o
   5   1   6     2507.32     2591.77    117.29 o
   0   2   6      529.26      563.03     32.45 o
   1   2   6     4359.00     4362.79    155.22 o
   2   2   6     1009.64      993.33     81.75 o
   3   2   6     2796.02     2857.39    118.02 o
   4   2   6       60.09       65.77     29.96 o
   5   2   6     1296.25     1301.21     73.38 o
   0   3   6      231.94      220.30     20.50 o
   1   3   6     2830.50     2699.98    131.07 o
   2   3   6      348.31      364.13     24.05 o
   3   3   6     1183.26     1108.04     71.06 o
   4   3   6     1124.81     1035.67     51.56 o
   5   3   6      197.98      126.52     36.20 o
   0   4   6      101.48      113.34     18.78 o
   1   4   6     3000.05     3151.76    142.14 o
   2   4   6     6143.38     5900.57    198.71 o
   3   4   6       86.67       86.94     30.32 o
   4   4   6       57.15       38.15     66.28 o
   5   4   6     1178.41     1211.26     71.55 o
   0   5   6      190.98      191.70    109.88 o
   1   5   6     1543.54     1442.21     74.86 o
   2   5   6      373.48      322.72     86.93 o
   3   5   6      292.54      315.06     27.19 o
   4   5   6      444.73      447.59     50.21 o
   5   5   6      489.79      475.37     33.72 o
   0   6   6      372.56      395.85     26.10 o
   1   6   6      667.35      656.16     34.37 o
   2   6   6      702.94      769.07     34.24 o
   3   6   6      412.97      377.27     27.63 o
   4   6   6      462.08      445.72     29.26 o
   5   6   6      205.51      295.70     24.98 o
   6   6   6      740.21      967.33    105.86 o
   1   0   7      372.58      364.53     33.83 o
   2   0   7      711.83      667.01     35.26 o
   3   0   7      646.15      624.68     28.38 o
   4   0   7     2229.09     2325.38    204.76 o
   5   0   7      228.27      212.15     23.48 o
   6   0   7        7.69      -50.83     65.41 o
   0   1   7     1253.46     1207.17     82.06 o
   1   1   7      823.16      814.11     42.53 o
   2   1   7      515.08      496.32     25.68 o
   3   1   7     2484.59     2236.78     96.67 o
   4   1   7     1286.33     1359.65     69.98 o
   5   1   7      333.05      337.39     25.81 o
   6   1   7      607.57      588.89     58.41 o
   0   2   7      900.99      844.91     80.66 o
   1   2   7       32.43       15.86     40.75 o
   2   2   7     1185.34     1126.22     49.19 o
   3   2   7      899.99      862.14     41.75 o
   4   2   7     2638.43     2392.82    102.05 o
   5   2   7     1739.63     1807.55     91.02 o
   6   2   7      214.55      238.05     68.03 o
   0   3   7     3260.86     3133.14    143.35 o
   1   3   7     2013.90     1986.72     84.14 o
   2   3   7     2220.43     2185.60     96.18 o
   3   3   7      439.81      461.45     29.00 o
   4   3   7     1178.20     1100.47     70.69 o
   5   3   7      646.21      667.66     36.50 o
   6   3   7      435.86      440.72     28.97 o
   0   4   7      108.70      -15.04     61.90 o
   1   4   7     2406.88     2299.40    157.13 o
   2   4   7     1092.58     1100.72    100.00 o
   3   4   7      317.44      322.34     29.92 o
   4   4   7      660.01      701.07     35.56 o
   5   4   7     2049.79     1917.34    102.51 o
   6   4   7      496.91      427.70     30.17 o
   0   5   7      948.54      890.42     46.69 o
   1   5   7      449.69      442.70     28.49 o
   2   5   7      856.39      833.86     44.55 o
   3   5   7     1006.91     1014.17     57.85 o
   4   5   7     1201.75     1279.04     64.30 o
   5   5   7     1136.01     1063.18     54.62 o
   6   5   7       33.86       54.05     31.86 o
   0   6   7        0.03      -20.61     51.46 o
   1   6   7     2092.57     2172.40     99.27 o
   2   6   7     2941.00     2784.60    115.44 o
   3   6   7      130.04      202.29     71.96 o
   4   6   7      820.51      730.07     73.57 o
   5   6   7      160.70       88.91     40.97 o
   6   6   7       53.78       52.07     68.05 o
   0   7   7      700.23      686.46     39.72 o
   1   7   7      513.34      466.96     36.35 o
   2   7   7      826.23      776.51     54.15 o
   3   7   7        3.97       22.68     33.91 o
   4   7   7      484.39      565.63     34.11 o
   5   7   7     1801.23     1940.70    133.48 o
   6   7   7      219.04      270.26     28.30 o
   7   7   7     1346.68     1322.64    126.26 o
   0   0   8        0.75        5.90     31.38 o
   1   0   8       31.45       56.47     21.80 o
   2   0   8     3321.77     3047.10    142.15 o
   3   0   8      569.11      503.22     36.43 o
   4   0   8      378.99      316.96     94.59 o
   5   0   8       72.80       59.91     91.89 o
   6   0   8       27.41       22.07     35.11 o
   7   0   8      297.83       23.93     85.91 o
   0   1   8     1885.04     1705.90    144.74 o
   1   1   8     1356.81     1292.45     66.23 o
   2   1   8     2091.21     1977.40     94.57 o
   3   1   8       53.70       53.39     30.64 o
   4   1   8      657.84      632.33     35.02 o
   5   1   8      961.80      947.11     41.68 o
   6   1   8      905.87      857.55     37.86 o
   7   1   8      535.80      509.66     30.80 o
   0   2   8      405.30      428.46     25.89 o
   1   2   8     1141.83     1078.18     71.24 o
   2   2   8       47.18       43.14     23.68 o
   3   2   8     3056.08     2575.50    112.60 o
   4   2   8       93.92      119.75     29.21 o
   5   2   8      396.81      393.04     37.82 o
   6   2   8     1483.92     1709.40    145.46 o
   7   2   8      436.06      424.97     43.63 o
   0   3   8     2049.73     2179.95     94.03 o
   1   3   8     1428.34     1532.18    165.86 o
   2   3   8     1429.69     1444.04     93.18 o
   3   3   8      690.38      640.65     46.51 o
   4   3   8     3206.48     3163.70    288.07 o
   5   3   8      334.57      377.56     26.35 o
   6   3   8      258.95      209.10     29.00 o
   7   3   8      481.12      456.60     32.76 o
   0   4   8      127.42      121.91     23.10 o
   1   4   8     1268.88     1176.06     62.50 o
   2   4   8      630.62      694.03     67.93 o
   3   4   8     1180.38     1220.01     94.44 o
   4   4   8      636.47      593.31     33.31 o
   5   4   8       82.53       40.89     61.19 o
   6   4   8      130.54      110.73     39.97 o
   7   4   8      325.49      386.03     32.62 o
   0   5   8       94.63       86.88     34.55 o
   1   5   8      950.68     1016.06     87.21 o
   2   5   8      553.51      540.75     32.31 o
   3   5   8      156.46      159.08     23.58 o
   4   5   8      830.30      888.26     86.21 o
   5   5   8      714.07      702.71     54.57 o
   6   5   8      636.70      663.09     38.95 o
   7   5   8     1706.17     1955.89    160.23 o
   0   6   8     3344.68     3222.09    133.33 o
   1   6   8      558.03      577.07     30.49 o
   2   6   8      139.89      154.94     37.82 o
   3   6   8      356.25      372.83     27.79 o
   4   6   8      120.75      106.78     46.18 o
   5   6   8      536.71      527.64     33.18 o
   6   6   8     1031.24     1070.77     77.64 o
   7   6   8       86.94       43.06     81.18 o
   0   7   8       40.85       27.40     51.14 o
   1   7   8     2272.76     2364.72    114.35 o
   2   7   8      418.00      506.69     32.40 o
   3   7   8       34.90        5.81     37.68 o
   4   7   8      694.39      715.45     42.28 o
   5   7   8     1615.97     1601.71     82.03 o
   6   7   8      421.14      463.62     53.28 o
   0   8   8     1552.20     1582.40     80.38 o
   1   8   8       53.26       20.88     46.75 o
   2   8   8      263.97      268.51     29.75 o
   3   8   8     1114.95     1253.50     62.81 o
   4   8   8      289.98      289.49     45.02 o
   5   8   8      302.77      365.26     69.41 o
   1   0   9      600.43      530.53     49.57 o
   2   0   9     2794.44     2543.89    111.71 o
   3   0   9     1929.26     1910.85     99.91 o
   4   0   9     2297.89     2042.52     98.94 o
   5   0   9      283.47      241.55     46.85 o
   6   0   9      102.60       99.94     28.88 o
   7   0   9      116.45       96.53     40.75 o
   8   0   9      562.60      597.96     37.93 o
   0   1   9       85.70      110.78     90.39 o
   1   1   9      147.46       81.20     68.81 o
   2   1   9      479.16      515.00     47.90 o
   3   1   9     1211.74     1166.20     58.72 o
   4   1   9      302.66      306.26     64.14 o
   5   1   9      978.84      970.34     51.04 o
   6   1   9     1361.15     1312.84     92.25 o
   7   1   9      851.84      834.78     45.55 o
   8   1   9      497.16      457.84     87.47 o
   0   2   9     1602.25     1602.89     73.29 o
   1   2   9     2122.31     2167.76     96.22 o
   2   2   9      576.19      578.68     33.71 o
   3   2   9      247.98      218.11     26.02 o
   4   2   9      490.12      519.51     32.80 o
   5   2   9     1309.06     1237.70     57.15 o
   6   2   9      726.26      713.47     49.20 o
   7   2   9     1518.91     1644.88     79.87 o
   8   2   9      562.42      616.80     71.93 o
   0   3   9      781.79      791.29     35.46 o
   1   3   9     1736.75     1724.88     92.20 o
   2   3   9      550.25      543.13     34.00 o
   3   3   9     1193.56     1183.78     51.16 o
   4   3   9      255.90      283.53     26.51 o
   5   3   9       37.44       23.02     73.31 o
   6   3   9       24.13      -85.05     85.05 o
   7   3   9      119.65      130.82     49.50 o
   8   3   9       10.96       35.89     39.22 o
   0   4   9      761.01      732.01     78.00 o
   1   4   9      491.96      469.91     49.60 o
   2   4   9      162.49      185.18     24.13 o
   3   4   9      369.63      377.48     34.13 o
   4   4   9      794.45      792.13     41.34 o
   5   4   9      592.42      642.76     44.17 o
   6   4   9      527.17      511.19     39.96 o
   7   4   9       57.90      130.10     32.77 o
   0   5   9      372.44      397.30     41.44 o
   1   5   9      543.38      539.10     31.64 o
   2   5   9      123.56      131.53     56.42 o
   3   5   9       37.39       36.41     31.59 o
   4   5   9      178.98      177.91     66.55 o
   5   5   9      545.67      545.83     36.96 o
   6   5   9      143.23       88.52     36.37 o
   7   5   9      790.05      894.83    100.97 o
   0   6   9        0.65      -13.18     48.05 o
   1   6   9      303.27      238.27    109.91 o
   2   6   9      349.00      329.55    132.73 o
   3   6   9      504.82      521.05     38.44 o
   4   6   9      474.64      492.38     36.73 o
   5   6   9       73.72       48.01     84.44 o
   6   6   9      106.31       80.58     72.01 o
   0   7   9      968.52     1000.22     83.09 o
   1   7   9      208.60      213.07     39.87 o
   2   7   9       65.52      -14.00     82.21 o
   3   7   9       98.63        6.72     69.57 o
   4   7   9       89.00       93.29     33.49 o
   5   7   9       85.97       13.06     90.70 o
   0   8   9      515.31      540.05     38.12 o
   1   8   9      242.14      316.88     50.02 o
   2   8   9      190.00      149.83     67.29 o
   3   8   9       44.69       96.79     32.89 o
   0   0  10      500.79      466.94     28.71 o
   1   0  10     3192.60     3175.93    263.97 o
   2   0  10       26.84       26.53     23.37 o
   3   0  10      104.64       70.54     58.60 o
   4   0  10      173.75      159.71     24.36 o
   5   0  10        4.46      -18.16     36.33 o
   6   0  10      974.59      999.15     52.98 o
   7   0  10      309.10      364.53     35.52 o
   0   1  10       27.15       15.42     21.28 o
   1   1  10      566.52      562.15     37.37 o
   2   1  10      149.38      160.59     71.28 o
   3   1  10     1986.55     1952.31    150.00 o
   4   1  10       48.76      -24.23     94.50 o
   5   1  10      419.78      413.87     33.00 o
   6   1  10      689.39      791.43     82.29 o
   7   1  10       43.22        3.16     77.91 o
   0   2  10       55.67       46.53     76.17 o
   1   2  10       43.12       35.98     79.46 o
   2   2  10     2663.81     2500.33    105.34 o
   3   2  10      344.27      335.10     29.15 o
   4   2  10      623.15      611.19     39.06 o
   5   2  10       78.91       97.21     39.95 o
   6   2  10      155.41      126.55     34.67 o
   7   2  10       45.38       71.25     39.80 o
   0   3  10     4589.73     4725.54    224.28 o
   1   3  10      423.78      418.20     32.40 o
   2   3  10      440.97      480.12     36.89 o
   3   3  10       12.23       44.05     87.32 o
   4   3  10       62.41       53.01     40.43 o
   5   3  10      203.42      258.53     62.94 o
   6   3  10      171.39       79.53     65.61 o
   0   4  10      107.90       86.42     55.71 o
   1   4  10      935.64      938.78     60.17 o
   2   4  10      654.99      716.71     35.79 o
   3   4  10      425.83      437.15    106.95 o
   4   4  10      118.55       91.09     54.84 o
   5   4  10      661.67      680.38     70.46 o
   6   4  10      120.65      133.32     76.23 o
   0   5  10      167.56      159.09     44.15 o
   1   5  10      400.70      456.88     68.86 o
   2   5  10      164.55       55.40     44.44 o
   3   5  10      672.86      708.96     61.03 o
   4   5  10      160.70      110.72     52.25 o
   5   5  10      954.98      943.00     67.05 o
   0   6  10      880.75      925.18     50.68 o
   1   6  10      544.71      613.84     49.27 o
   2   6  10       83.11       64.46     35.75 o
   3   6  10      315.35      292.81     33.77 o
   4   6  10     1524.06     1716.38    128.10 o
   0   7  10        3.19        7.03     53.24 o
   1   7  10       22.34       23.19     49.82 o
   2   7  10      323.49      318.69     34.33 o
   1   0  11      522.13      520.10    134.42 o
   2   0  11      148.41      112.88     29.51 o
   3   0  11      858.38      873.54     43.91 o
   4   0  11      174.41       74.53    133.66 o
   5   0  11      385.44      290.78     66.39 o
   6   0  11      659.88      588.70     52.00 o
   0   1  11      355.73      360.59     29.50 o
   1   1  11      532.44      590.19     33.26 o
   2   1  11      375.37      232.58    116.00 o
   3   1  11      184.08      186.22     33.19 o
   4   1  11      323.63      329.88     32.75 o
   5   1  11      268.95      267.57     90.60 o
   0   2  11       72.23       68.84     38.07 o
   1   2  11      132.40       84.77     41.27 o
   2   2  11       26.61      -71.10     71.10 o
   3   2  11      607.88      688.08     54.24 o
   4   2  11      754.80      733.17     46.15 o
   5   2  11      222.09      246.31     32.48 o
   0   3  11      173.72       24.82     80.83 o
   1   3  11       28.71       -5.73     45.07 o
   2   3  11      699.60      700.57     52.06 o
   3   3  11     1543.30     1600.74     87.98 o
   4   3  11      153.00      184.72     58.41 o
   5   3  11      251.18      250.19     62.66 o
   0   4  11      650.92      638.77     46.85 o
   1   4  11      821.53      919.21     55.42 o
   2   4  11      481.51      466.61     38.47 o
   3   4  11      182.61      180.53     50.35 o
   4   4  11        4.51      -15.99     84.73 o
   0   5  11     2541.29     2380.57    132.26 o
   1   5  11      647.38      700.84     40.41 o
   2   5  11      139.90       12.11     90.65 o
   3   5  11      590.50      575.98     42.25 o
   0   6  11       37.82       43.87    119.77 o
   0   0  12     4352.12     4307.87    186.77 o
   1   0  12       68.76      141.46     64.58 o
   2   0  12       46.90       50.36     38.75 o
   3   0  12      480.68      586.68     38.75 o
   0   1  12       84.00      -92.90    113.68 o
   1   1  12      358.40      381.10     35.07 o
   2   1  12      847.45      843.06     96.04 o
   3   1  12      127.88      158.22     46.68 o
   0   2  12        2.13       23.18     36.36 o
   1   2  12       28.67       25.98     40.51 o
   2   2  12       79.74      133.26     28.69 o
   3   2  12     1519.87     1579.13    182.23 o
   0   3  12      166.60      166.82     56.63 o
   1   3  12      678.43      739.63     43.43 o
   2   3  12      131.26       85.12     71.13 o