# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I
_shelx_title ' wa674 in               P4/nmm' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum       95.31 
_exptl_crystal_F_000       268.00 
_reflns_d_resolution_high  0.8246 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y+1/2, x, z' 
 '-x+1/2, -y+1/2, z' 
 'y, -x+1/2, z' 
 'x+1/2, -y, -z' 
 'y+1/2, x+1/2, -z' 
 '-x, y+1/2, -z' 
 '-y, -x, -z' 
 '-x, -y, -z' 
 'y-1/2, -x, -z' 
 'x-1/2, y-1/2, -z' 
 '-y, x-1/2, -z' 
 '-x-1/2, y, z' 
 '-y-1/2, -x-1/2, z' 
 'x, -y-1/2, z' 
 'y, x, z' 
 
_cell_length_a     8.4895 
_cell_length_b     8.4895 
_cell_length_c     7.7355 
_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 
   1   1   0     5134.79     5328.64     88.09 o 
   0   2   0      486.49      383.41     14.26 o 
   2   2   0      736.43      714.52     14.85 o 
   1   3   0     2799.38     2565.12     39.18 o 
   3   3   0     1720.76     1908.31     24.31 o 
   0   4   0     3972.45     3265.61    120.15 o 
   2   4   0     3783.71     4764.24    123.32 o 
   4   4   0     1241.10     1395.51     16.99 o 
   1   5   0     2664.26     2797.64     39.67 o 
   3   5   0     1092.23     1183.16     25.70 o 
   5   5   0     1967.07     1905.87     24.40 o 
   0   6   0     1124.39     1287.37     30.60 o 
   2   6   0      828.88      942.51     37.56 o 
   4   6   0      911.90      869.49     11.35 o 
   6   6   0      660.07      570.43     19.92 o 
   1   7   0      793.39      953.45     22.67 o 
   3   7   0      561.86      543.53     11.41 o 
   5   7   0      419.39      443.62     14.21 o 
   7   7   0      224.25      152.16      7.43 o 
   0   8   0      566.86      606.61     14.85 o 
   2   8   0      690.01      834.46     24.37 o 
   4   8   0      556.88      528.82     13.87 o 
   6   8   0      218.37      258.95      5.97 o 
   1   9   0      444.93      471.09     25.38 o 
   3   9   0      628.65      648.15     12.61 o 
   5   9   0      183.84      170.04      8.58 o 
   0  10   0      348.81      266.15      9.07 o 
   2  10   0      327.92      350.29     10.78 o 
   0   1   1       42.72       27.14      3.74 o 
   1   1   1       13.23       14.87      3.03 o 
   0   2   1        3.56        6.56      3.44 o 
   1   2   1     9084.61     8917.55     77.10 o 
   2   2   1      614.48      545.19     15.76 o 
   0   3   1     3912.11     4483.49    104.63 o 
   1   3   1        4.99       11.48      2.75 o 
   2   3   1     2041.80     2255.18     37.63 o 
   3   3   1      222.78      174.10      5.03 o 
   0   4   1       59.35       60.89      4.35 o 
   1   4   1      649.74      806.23     16.09 o 
   2   4   1        2.00       11.05      2.60 o 
   3   4   1     1795.43     1743.01     24.74 o 
   4   4   1        2.04        2.04      3.30 o 
   0   5   1     1282.51     1190.15     12.02 o 
   1   5   1        0.92       60.74      3.36 o 
   2   5   1     1013.34     1013.59     11.91 o 
   3   5   1        1.69       54.78      3.12 o 
   4   5   1      825.02      790.24      9.54 o 
   5   5   1        0.45        7.21      4.44 o 
   0   6   1       29.21       29.83      4.15 o 
   1   6   1     1168.60     1190.41      7.80 o 
   2   6   1       10.13       18.37      2.74 o 
   3   6   1     1394.96     1777.91     37.40 o 
   4   6   1       11.98       53.24      2.83 o 
   5   6   1      288.43      325.08      5.65 o 
   6   6   1        4.77        2.58      4.12 o 
   0   7   1      874.62      831.08     14.01 o 
   1   7   1       15.65       46.74      2.95 o 
   2   7   1      896.54      968.85     19.58 o 
   3   7   1       15.60       27.24      3.09 o 
   4   7   1      609.99      604.64      6.71 o 
   5   7   1       12.66       23.58      3.12 o 
   6   7   1      522.05      515.58      8.14 o 
   7   7   1        0.16        3.63      4.27 o 
   0   8   1        4.39        2.23      4.76 o 
   1   8   1      602.87      866.87     22.07 o 
   2   8   1        1.03        0.63      3.07 o 
   3   8   1      283.44      260.46      4.84 o 
   4   8   1        4.83       12.58      2.76 o 
   5   8   1      424.94      358.01      6.26 o 
   6   8   1        0.12        5.26      3.03 o 
   0   9   1      389.38      352.55      8.68 o 
   1   9   1        0.38        2.55      3.13 o 
   2   9   1      253.37      213.29      4.57 o 
   3   9   1        0.13        4.57      3.07 o 
   4   9   1      211.73      213.95      4.25 o 
   0  10   1        3.62       11.14      4.45 o 
   1  10   1      207.44      193.19      4.53 o 
   2  10   1        0.18       -2.14      3.30 o 
   0   1   2     1212.37      958.25     44.09 o 
   1   1   2     2451.47     2245.29     25.95 o 
   0   2   2      566.34      434.85     10.63 o 
   1   2   2       15.91       46.56      2.66 o 
   2   2   2     1118.37     1122.77     21.64 o 
   0   3   2      904.17      715.05     25.38 o 
   1   3   2     1887.42     1820.03     21.04 o 
   2   3   2       29.60       20.44      2.36 o 
   3   3   2     1486.11     1506.73     11.56 o 
   0   4   2     1815.38     1886.08     32.44 o 
   1   4   2      619.02      781.84     20.47 o 
   2   4   2     2265.22     2534.91     26.72 o 
   3   4   2      132.17      150.22      3.63 o 
   4   4   2      566.49      589.64      8.25 o 
   0   5   2      182.10      186.72      5.86 o 
   1   5   2     1394.43     1409.11     21.53 o 
   2   5   2      247.98      220.71      4.41 o 
   3   5   2      596.69      584.55      7.32 o 
   4   5   2      246.49      309.88      5.40 o 
   5   5   2     1236.71     1242.13     23.76 o 
   0   6   2      724.07      772.14     12.41 o 
   1   6   2       33.15      111.45      3.61 o 
   2   6   2      651.49      697.55     12.16 o 
   3   6   2       66.31      166.34      4.66 o 
   4   6   2      632.95      638.66      6.66 o 
   5   6   2       28.61       41.00      3.02 o 
   6   6   2      406.54      356.47      7.05 o 
   0   7   2       23.31       21.71      4.28 o 
   1   7   2      629.18      693.41     20.79 o 
   2   7   2       40.88       40.24      3.35 o 
   3   7   2      417.25      421.74      7.12 o 
   4   7   2        2.53       -0.60      2.99 o 
   5   7   2      283.81      286.46      5.86 o 
   6   7   2       39.45       41.18      3.29 o 
   7   7   2      150.96      101.31      5.09 o 
   0   8   2      397.41      401.02      9.87 o 
   1   8   2       54.55       63.36      3.59 o 
   2   8   2      404.39      428.05     14.75 o 
   3   8   2       40.30       54.01      3.46 o 
   4   8   2      387.60      370.00      7.87 o 
   5   8   2       30.38       48.01      3.20 o 
   6   8   2      147.27      142.50      3.87 o 
   0   9   2       42.24       37.24      5.62 o 
   1   9   2      255.26      252.05      5.48 o 
   2   9   2       64.16       66.24      3.70 o 
   3   9   2      390.24      368.00     10.35 o 
   4   9   2       34.26       52.61      3.52 o 
   0  10   2      266.38      252.76      7.06 o 
   1  10   2       21.23       21.76      4.15 o 
   0   0   3       30.99       34.66      9.19 o 
   0   1   3     1559.96     1550.26     35.07 o 
   1   1   3      384.67      268.52     12.36 o 
   0   2   3      250.59      190.08      9.25 o 
   1   2   3     3075.91     2940.90     47.20 o 
   2   2   3     2501.16     2162.77     63.23 o 
   0   3   3     2394.92     2198.26     40.71 o 
   1   3   3      268.59      283.40      6.10 o 
   2   3   3      741.44      743.31      5.98 o 
   3   3   3     1186.34      889.04     18.27 o 
   0   4   3        3.59        6.13      3.33 o 
   1   4   3     1071.20     1020.80      9.09 o 
   2   4   3      190.08      187.86      3.49 o 
   3   4   3     1498.54     1679.08     15.78 o 
   4   4   3       56.39       42.29      4.20 o 
   0   5   3     1648.38     1589.19     31.90 o 
   1   5   3      176.45      344.64      6.26 o 
   2   5   3      931.79      981.21     10.98 o 
   3   5   3       47.59      174.93      4.41 o 
   4   5   3      804.26      827.82     12.00 o 
   5   5   3       40.68       13.96      3.62 o 
   0   6   3      395.54      377.24      9.40 o 
   1   6   3      751.78      807.00     15.26 o 
   2   6   3      148.00      161.00      3.69 o 
   3   6   3      813.01      813.76     13.65 o 
   4   6   3      179.09      302.77      6.60 o 
   5   6   3      276.62      266.03      4.17 o 
   6   6   3      103.43       52.41      4.22 o 
   0   7   3      446.60      463.07      8.34 o 
   1   7   3      170.78      196.64      5.15 o 
   2   7   3      534.15      533.58     11.74 o 
   3   7   3      193.48      226.59      6.07 o 
   4   7   3      400.97      364.07      4.80 o 
   5   7   3      151.54      183.81      5.68 o 
   6   7   3      393.59      376.14      5.88 o 
   0   8   3       84.71       65.37      5.11 o 
   1   8   3      480.33      524.22     13.41 o 
   2   8   3       66.29       59.17      3.64 o 
   3   8   3      268.77      240.65      6.94 o 
   4   8   3       79.04       80.15      3.37 o 
   5   8   3      294.37      236.51      5.26 o 
   0   9   3      313.67      258.90      8.15 o 
   1   9   3       40.84       35.61      3.67 o 
   2   9   3      314.04      292.89      6.60 o 
   3   9   3       19.53       11.41      3.07 o 
   0   0   4     1417.63     1277.12     29.75 o 
   0   1   4      888.55      766.07     41.71 o 
   1   1   4     1056.20     1004.16     34.48 o 
   0   2   4      881.59      811.72     15.96 o 
   1   2   4      146.24      147.66      3.80 o 
   2   2   4     2100.75     2038.20     35.28 o 
   0   3   4      979.40      770.34     29.48 o 
   1   3   4     1372.85     1510.46     28.84 o 
   2   3   4       18.29       30.59      2.66 o 
   3   3   4     1297.34     1229.12     23.79 o 
   0   4   4      464.63      546.39      7.89 o 
   1   4   4      575.98      586.57     10.03 o 
   2   4   4     1096.55     1094.33      8.90 o 
   3   4   4      183.94      200.43      4.27 o 
   4   4   4      241.22      194.32      4.38 o 
   0   5   4      101.89       89.46      3.88 o 
   1   5   4      513.81      544.08      8.55 o 
   2   5   4      353.94      384.16      7.61 o 
   3   5   4      375.21      408.87     11.30 o 
   4   5   4      326.91      359.66      9.35 o 
   5   5   4      614.67      601.21      8.75 o 
   0   6   4      538.61      505.91     10.72 o 
   1   6   4       90.64      156.34      4.26 o 
   2   6   4      622.94      665.16     16.71 o 
   3   6   4      144.30      203.19      4.66 o 
   4   6   4      454.76      508.50      8.80 o 
   5   6   4       47.00       66.46      3.47 o 
   6   6   4      223.66      212.08      9.45 o 
   0   7   4       97.19      117.54      4.82 o 
   1   7   4      587.07      597.00      7.96 o 
   2   7   4      102.84       81.91      3.33 o 
   3   7   4      366.71      372.25      6.69 o 
   4   7   4       11.19       10.61      3.75 o 
   5   7   4      205.40      190.10      3.90 o 
   6   7   4       71.44       53.76      3.65 o 
   0   8   4      310.48      298.62      8.78 o 
   1   8   4       89.83       81.07      3.99 o 
   2   8   4      201.92      174.38      4.31 o 
   3   8   4       65.53       69.98      3.49 o 
   4   8   4      263.09      223.35      5.45 o 
   0   9   4       69.70       50.79      5.85 o 
   1   9   4      129.02      100.92      4.19 o 
   2   9   4       71.25       60.65      3.93 o 
   0   0   5      435.40      424.95     16.78 o 
   0   1   5     1294.30     1279.45     15.89 o 
   1   1   5      564.98      488.08     11.66 o 
   0   2   5      315.25      255.18      6.32 o 
   1   2   5      457.62      459.87     14.46 o 
   2   2   5      950.90      947.07     12.50 o 
   0   3   5      704.85      641.24     11.69 o 
   1   3   5      263.61      328.04      9.91 o 
   2   3   5      120.75      153.17      4.21 o 
   3   3   5      740.35      656.96     16.28 o 
   0   4   5      218.76      220.91      5.23 o 
   1   4   5      627.45      655.07     12.57 o 
   2   4   5      284.31      252.66      8.79 o 
   3   4   5      588.19      674.08      7.27 o 
   4   4   5      189.00      188.11      5.25 o 
   0   5   5      913.11      931.00     14.19 o 
   1   5   5      377.52      440.46     11.03 o 
   2   5   5      380.26      382.32      7.64 o 
   3   5   5      121.05      136.78      5.25 o 
   4   5   5      333.39      410.04      6.20 o 
   5   5   5       95.79       63.41      5.33 o 
   0   6   5      417.38      399.85      6.89 o 
   1   6   5      221.44      247.58      5.13 o 
   2   6   5      118.37      110.76      3.16 o 
   3   6   5      204.19      183.21      3.82 o 
   4   6   5      198.62      222.03      8.32 o 
   5   6   5      127.27      112.94      4.05 o 
   6   6   5      142.48       86.94      6.25 o 
   0   7   5       87.20       86.54      4.98 o 
   1   7   5      123.80      102.07      3.56 o 
   2   7   5      142.03      117.61      3.91 o 
   3   7   5      192.33      187.18      5.99 o 
   4   7   5      132.05      102.19      4.20 o 
   5   7   5      163.52      154.75      4.57 o 
   0   8   5       92.86       78.53      6.50 o 
   1   8   5      184.65      172.85      4.38 o 
   2   8   5      127.34      114.17      4.02 o 
   3   8   5      132.30      115.34      4.53 o 
   0   0   6       58.80       48.05      8.44 o 
   0   1   6      416.39      386.84     14.45 o 
   1   1   6      304.68      308.74      6.68 o 
   0   2   6      395.43      417.31     10.56 o 
   1   2   6      572.00      645.43      9.08 o 
   2   2   6      902.89      899.20     29.66 o 
   0   3   6      828.02      821.53     16.86 o 
   1   3   6      521.09      600.60      8.47 o 
   2   3   6      393.89      403.01     11.95 o 
   3   3   6      375.70      382.68     10.59 o 
   0   4   6      100.18       91.47      4.19 o 
   1   4   6      405.72      400.79      6.09 o 
   2   4   6      292.42      289.35      5.98 o 
   3   4   6      241.75      237.38      6.31 o 
   4   4   6       87.14       77.99      4.53 o 
   0   5   6       64.82       48.02      3.88 o 
   1   5   6      116.72      119.99      3.16 o 
   2   5   6      391.99      412.41      7.65 o 
   3   5   6      163.22      196.40      5.37 o 
   4   5   6      294.25      278.86      5.17 o 
   5   5   6      179.04      155.64      5.83 o 
   0   6   6      202.28      188.30      5.03 o 
   1   6   6      241.08      240.17      4.72 o 
   2   6   6      268.11      281.96      4.79 o 
   3   6   6      258.13      234.69      4.26 o 
   4   6   6      165.75      169.92      4.50 o 
   5   6   6       97.11      105.53      5.52 o 
   0   7   6      281.10      281.48      7.60 o 
   1   7   6      246.70      245.08      4.16 o 
   2   7   6      211.27      194.05      4.02 o 
   3   7   6      144.26      144.40      3.91 o 
   0   0   7      895.31      881.25     22.74 o 
   0   1   7      454.94      464.36      7.65 o 
   1   1   7      550.32      556.87     17.88 o 
   0   2   7      313.33      301.68      9.74 o 
   1   2   7      137.47      150.87      4.65 o 
   2   2   7      240.00      247.58      7.05 o 
   0   3   7      165.04      182.45      9.62 o 
   1   3   7      189.85      277.70      9.70 o 
   2   3   7      108.67      125.73      3.69 o 
   3   3   7      370.23      396.14      8.10 o 
   0   4   7      470.20      466.51     11.29 o 
   1   4   7      227.42      256.96      4.13 o 
   2   4   7      254.22      238.28      4.63 o 
   3   4   7      200.65      186.71      4.62 o 
   4   4   7      273.77      292.77      7.53 o 
   0   5   7      305.31      319.74      7.47 o 
   1   5   7      404.53      410.21      4.97 o 
   2   5   7      132.79      126.95      3.36 o 
   3   5   7      161.77      156.23      3.88 o 
   4   5   7       97.21      108.50      4.65 o 
   0   6   7      253.81      248.38      6.39 o 
   1   6   7       88.86       81.00      3.16 o 
   2   6   7       87.05       71.64      3.13 o 
   3   6   7       59.43       54.50      3.13 o 
   0   0   8       18.17       12.95      7.71 o 
   0   1   8      153.39      137.89      6.18 o 
   1   1   8       64.00       65.32      4.72 o 
   0   2   8      106.71      112.64      5.25 o 
   1   2   8      381.42      439.09      8.13 o 
   2   2   8       83.06       83.30      4.43 o 
   0   3   8      351.88      410.61     13.10 o 
   1   3   8       97.78       91.80      3.54 o 
   2   3   8      353.92      345.45      8.44 o 
   3   3   8       28.02       34.00      6.72 o 
   0   4   8       49.83       39.21      4.82 o 
   1   4   8      166.85      179.26      4.34 o 
   2   4   8       42.22       40.07      3.26 o 
   3   4   8      126.50      101.44      3.96 o 
   0   5   8       26.76       14.91      4.89 o 
   1   5   8       27.34       29.84      3.48 o 
   0   0   9      434.42      466.13     15.78 o 
   0   1   9       28.92       35.65      4.35 o 
   1   1   9      315.85      350.20     12.88 o 
   0   2   9      227.67      224.97      6.06 o 
   1   2   9       21.79       17.40      2.99 o 
   2   2   9      122.44      129.04      8.90 o