# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I 
_shelx_title ' dsh7b in Pnma' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      215.23 
_exptl_crystal_F_000       404.00 
_reflns_d_resolution_high  0.7570 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a     7.1609 
_cell_length_b     4.9285 
_cell_length_c     8.4704 
_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     5294.92     5644.37    597.93 o 
   4   0   0    26217.29    28794.20   2256.15 o 
   6   0   0     9873.10     8566.88    566.77 o 
   8   0   0     3580.07     3536.97    265.21 o 
   2   1   0    37773.86    47432.26   2808.42 o 
   4   1   0     6101.33     6671.29    263.51 o 
   6   1   0    14495.78    14432.56    658.28 o 
   8   1   0     4928.58     4910.95    247.59 o 
   0   2   0    46323.99    43476.35   2719.60 o 
   2   2   0     1068.09     1247.71     72.79 o 
   4   2   0    11658.08    13147.75    508.11 o 
   6   2   0     3652.30     3760.73    187.10 o 
   8   2   0     2911.38     3006.37    226.61 o 
   2   3   0    18688.21    18484.41    700.33 o 
   4   3   0     3052.93     3307.91    174.34 o 
   6   3   0     9756.55    10448.26    524.36 o 
   8   3   0     3138.45     3777.44    278.12 o 
   0   4   0    35454.96    27741.29   1711.06 o 
   2   4   0     1483.72     1529.50     94.14 o 
   4   4   0    12661.12    14077.27    648.46 o 
   6   4   0     5036.54     5708.15    464.78 o 
   2   5   0    14777.45    13026.24    643.50 o 
   4   5   0     2888.52     3141.16    635.50 o 
   6   5   0     6977.73     8303.45    668.92 o 
   0   6   0    12885.39     9101.05    716.53 o 
   2   6   0      445.46      646.21     93.89 o 
   1   0   1     6254.00     5927.70    285.34 o 
   2   0   1    21310.13    19128.07   1202.01 o 
   3   0   1    19666.13    17660.74    598.11 o 
   4   0   1     3429.61     3156.30    131.11 o 
   5   0   1      228.51      185.00     25.07 o 
   6   0   1     8163.14     7523.18    373.66 o 
   7   0   1     4266.38     3905.67    198.57 o 
   8   0   1     2492.88     2516.74    142.23 o 
   9   0   1       61.48        1.19     20.20 o 
   0   1   1    26330.81    32572.17   1857.35 o 
   1   1   1     9047.91    10149.03    358.95 o 
   2   1   1       73.10      116.51     17.31 o 
   3   1   1     3073.82     3046.23    131.86 o 
   4   1   1    17315.12    17236.97    515.46 o 
   5   1   1     4325.79     4412.67    137.86 o 
   6   1   1     3627.38     3289.48    118.36 o 
   7   1   1       12.52       19.98     10.62 o 
   8   1   1     4156.86     4029.01    147.02 o 
   9   1   1     2241.70     2150.65     91.44 o 
   1   2   1     1059.88     1021.34     49.72 o 
   2   2   1    30040.01    33302.58    914.62 o 
   3   2   1     4919.58     5109.57    134.15 o 
   4   2   1     5449.51     5900.04    255.99 o 
   5   2   1      310.16      312.71     23.83 o 
   6   2   1     8895.84     8847.71    290.94 o 
   7   2   1     1797.39     1923.62     89.77 o 
   8   2   1     3931.89     3985.74    168.25 o 
   0   3   1    19926.09    16427.97    778.87 o 
   1   3   1     3453.70     3062.63    113.39 o 
   2   3   1       53.87       77.79     11.63 o 
   3   3   1     1573.34     1677.05     69.35 o 
   4   3   1    13301.41    15112.64    495.04 o 
   5   3   1     2374.51     2922.36    182.65 o 
   6   3   1     3356.85     3386.39    145.72 o 
   7   3   1        0.17      263.16    290.00 o 
   8   3   1     3375.83     3605.00    309.20 o 
   1   4   1     2190.90     2023.26     85.44 o 
   2   4   1    10905.33    10424.21    359.24 o 
   3   4   1     6097.20     6184.18    254.48 o 
   4   4   1     1753.90     1993.59     98.88 o 
   5   4   1      133.81      159.04     26.83 o 
   6   4   1     5179.18     5911.33    215.46 o 
   7   4   1     2497.17     2755.21    148.36 o 
   0   5   1     8315.72     5851.04    295.83 o 
   1   5   1     3128.57     2477.42    100.80 o 
   2   5   1       26.46       79.46     17.35 o 
   3   5   1     1007.53      976.24     77.84 o 
   4   5   1     6558.78     7187.53    523.99 o 
   5   5   1     2504.88     3226.21    196.57 o 
   6   5   1     1528.91     2070.85    147.81 o 
   1   6   1      702.72      636.97     43.07 o 
   2   6   1     7644.21     7568.56    396.68 o 
   3   6   1     1986.45     1484.32    376.84 o 
   0   0   2    15527.37    16060.93   1012.51 o 
   1   0   2    12819.75    13150.78   1399.46 o 
   2   0   2     2215.74     2058.84    119.83 o 
   3   0   2     5854.57     4914.65    274.13 o 
   4   0   2     4451.73     3677.70    213.27 o 
   5   0   2     7662.84     6838.09    272.62 o 
   6   0   2     1292.40     1191.34     73.99 o 
   7   0   2       58.81       46.53     17.80 o 
   8   0   2      735.19      805.47     94.68 o 
   9   0   2     5474.50     5275.80    268.40 o 
   1   1   2     6305.93     5700.94    187.76 o 
   2   1   2     8244.22     7035.69    320.13 o 
   3   1   2    17472.57    15507.73    481.59 o 
   4   1   2      567.61      559.90     45.95 o 
   5   1   2     2628.84     2358.89     90.20 o 
   6   1   2     2641.47     2373.21     89.39 o 
   7   1   2    10893.23     9715.18    322.07 o 
   8   1   2     1458.07     1341.80     62.50 o 
   9   1   2       63.99       55.16     25.03 o 
   0   2   2    13832.81    18274.43    640.98 o 
   1   2   2    26241.94    31891.10    909.95 o 
   2   2   2     1581.06     1548.72     50.70 o 
   3   2   2     6549.17     6535.10    197.46 o 
   4   2   2     4454.18     4138.58    167.81 o 
   5   2   2    14761.64    15109.46    553.02 o 
   6   2   2     1517.19     1568.23     74.99 o 
   7   2   2       30.34       35.73     25.80 o 
   8   2   2      701.46      712.33     50.64 o 
   1   3   2     6219.35     6297.19    231.86 o 
   2   3   2     5677.22     6395.93    201.07 o 
   3   3   2    14745.39    16025.07    480.93 o 
   4   3   2      535.03      631.87     72.94 o 
   5   3   2     1662.84     1967.52     84.14 o 
   6   3   2     2044.51     2211.52    105.06 o 
   7   3   2     9835.34    10620.95    496.61 o 
   8   3   2     1244.00     1289.29    114.57 o 
   0   4   2     5741.66     4875.29    228.67 o 
   1   4   2     7009.04     6315.85    237.67 o 
   2   4   2      535.12      564.99     35.35 o 
   3   4   2     2885.60     3012.99    136.05 o 
   4   4   2     2430.43     2823.86    173.55 o 
   5   4   2     5554.41     6647.25    351.15 o 
   6   4   2      843.13      868.15    232.09 o 
   7   4   2       28.98       21.19     33.03 o 
   1   5   2     2522.52     2234.33     92.89 o 
   2   5   2     2888.28     2486.59    118.20 o 
   3   5   2     5701.07     5871.30    314.89 o 
   4   5   2      302.01      408.58     56.06 o 
   5   5   2     1093.52     1284.20    115.31 o 
   0   6   2     3284.68     2639.61    170.26 o 
   1   6   2     5666.56     4566.11    242.78 o 
   2   6   2      294.16      336.45     45.39 o 
   3   6   2     1938.67     1799.95    374.60 o 
   1   0   3    20513.21    19642.83    758.99 o 
   2   0   3     1804.68     2247.79    290.21 o 
   3   0   3    38518.83    34588.58   1667.67 o 
   4   0   3      110.61      125.31     24.95 o 
   5   0   3      485.60      447.43     51.51 o 
   6   0   3       51.77       57.17     26.34 o 
   7   0   3    11768.61    10741.75    500.76 o 
   8   0   3      196.84      143.34     42.73 o 
   9   0   3      106.18      130.03     46.14 o 
   0   1   3     1077.25     1409.55    100.54 o 
   1   1   3    23371.43    22362.95    541.62 o 
   2   1   3       48.64       71.70     13.99 o 
   3   1   3     7624.59     6824.42    221.39 o 
   4   1   3       97.00      105.48     11.93 o 
   5   1   3    17552.65    15788.08    526.69 o 
   6   1   3        0.34        6.09     10.29 o 
   7   1   3        7.37       59.16     28.61 o 
   8   1   3       11.98       23.56     15.08 o 
   1   2   3    10694.99    11424.55    593.66 o 
   2   2   3      275.11      296.87     16.99 o 
   3   2   3    21715.66    20412.25    594.13 o 
   4   2   3      288.82      271.88     21.92 o 
   5   2   3      586.02      605.68     41.78 o 
   6   2   3      351.28      355.45     44.63 o 
   7   2   3     8224.85     8631.71    335.92 o 
   8   2   3       40.83       36.57     18.25 o 
   0   3   3     1088.56     1389.40     76.97 o 
   1   3   3    13332.87    15373.21    631.40 o 
   2   3   3        0.37       31.81     10.00 o 
   3   3   3     4744.27     5100.05    159.54 o 
   4   3   3        1.51       32.63     16.51 o 
   5   3   3    12121.78    13564.21    456.32 o 
   6   3   3       47.66       76.36     20.19 o 
   7   3   3       17.21       49.26     18.63 o 
   8   3   3        5.65        0.00     33.54 o 
   1   4   3     7949.85     8120.96    300.04 o 
   2   4   3      221.78      253.91     39.95 o 
   3   4   3    16857.36    18043.48    737.86 o 
   4   4   3       12.20       55.12     28.71 o 
   5   4   3      378.20      508.12     74.01 o 
   6   4   3       33.15      117.92     69.55 o 
   7   4   3     7361.61     7775.73   1024.18 o 
   0   5   3       19.01       37.91     20.70 o 
   1   5   3     9076.42     7688.10    289.92 o 
   2   5   3       21.93       68.95     21.36 o 
   3   5   3     2849.59     2938.12    192.30 o 
   4   5   3       66.49       89.15     37.53 o 
   5   5   3     8888.10    10889.17    539.70 o 
   1   6   3     3758.23     3269.96    200.16 o 
   2   6   3       13.59       78.69     41.30 o 
   0   0   4    22778.93    24821.34   1206.15 o 
   1   0   4    19729.74    20252.69    697.95 o 
   2   0   4      251.14      268.69     56.29 o 
   3   0   4     3491.37     3394.42    177.67 o 
   4   0   4     7096.84     6068.26    400.83 o 
   5   0   4    14835.05    12290.91    792.83 o 
   6   0   4     2466.76     1909.84    149.09 o 
   7   0   4       49.58       71.26     34.75 o 
   8   0   4     1144.15     1064.64     78.21 o 
   1   1   4     9891.51     9524.50    253.72 o 
   2   1   4     8145.68     7614.09    241.50 o 
   3   1   4    10584.77     9811.80    316.04 o 
   4   1   4     2089.39     1888.14     86.20 o 
   5   1   4     1916.09     1738.08     73.75 o 
   6   1   4     3242.75     2699.42    105.70 o 
   7   1   4    10215.21     9062.84    349.71 o 
   8   1   4      892.38     1011.76     60.91 o 
   0   2   4     5490.90     5970.58    245.66 o 
   1   2   4    11375.34    12742.04    483.31 o 
   2   2   4       14.90       32.49     10.89 o 
   3   2   4     2547.99     2378.79     80.31 o 
   4   2   4     2353.09     2296.00     82.92 o 
   5   2   4    10188.64     9820.90    373.39 o 
   6   2   4      489.16      488.90     40.17 o 
   7   2   4      113.07      109.06     26.82 o 
   8   2   4      902.03      984.31     62.90 o 
   1   3   4     5976.44     6425.30    296.30 o 
   2   3   4     3997.98     4238.75    146.93 o 
   3   3   4     7343.41     7632.97    267.83 o 
   4   3   4      952.31     1013.15     62.83 o 
   5   3   4     1434.53     1476.28     73.03 o 
   6   3   4     2169.76     2216.35    167.05 o 
   7   3   4     7669.87     8546.11    413.92 o 
   0   4   4     8039.32     8532.70    764.57 o 
   1   4   4     8333.64     9117.79    374.69 o 
   2   4   4      105.48      186.87     26.07 o 
   3   4   4     1999.62     2370.51    141.04 o 
   4   4   4     3457.22     4268.79    209.56 o 
   5   4   4     8451.36    11424.46   1531.04 o 
   6   4   4     1324.81     1416.34    195.34 o 
   1   5   4     3886.40     3666.73    149.71 o 
   2   5   4     4015.30     3859.82    179.65 o 
   3   5   4     5422.73     5602.59    468.48 o 
   4   5   4     1049.27     1091.02    203.53 o 
   5   5   4      850.02     1224.85    153.46 o 
   0   6   4     2536.76     1797.78    184.62 o 
   1   6   4     3919.64     3617.50    340.62 o 
   1   0   5     3083.69     3180.13    123.65 o 
   2   0   5    16817.24    17384.36    727.11 o 
   3   0   5     2365.90     2425.06    153.53 o 
   4   0   5     1836.42     1864.36    263.45 o 
   5   0   5        3.25        0.00     11.07 o 
   6   0   5     7634.73     6869.83    461.15 o 
   7   0   5      826.93      822.60     63.38 o 
   8   0   5     3032.17     3081.80    169.88 o 
   0   1   5    20974.09    21762.42    833.19 o 
   1   1   5     2276.91     2228.81     84.65 o 
   2   1   5      422.73      385.69     25.77 o 
   3   1   5      770.92      750.40     40.45 o 
   4   1   5    12940.62    12071.05    429.25 o 
   5   1   5     4264.87     3811.56    153.90 o 
   6   1   5     3162.89     2747.01    198.98 o 
   7   1   5       89.17       73.77     21.39 o 
   8   1   5     3275.86     3275.90    147.05 o 
   1   2   5     5746.76     6026.05    206.85 o 
   2   2   5    17695.06    17726.21    501.46 o 
   3   2   5     6820.46     6531.65    211.32 o 
   4   2   5     2303.33     2186.78    151.05 o 
   5   2   5        6.58       21.20     12.12 o 
   6   2   5     7406.58     7290.16    305.59 o 
   7   2   5     2212.95     2326.03    179.06 o 
   0   3   5    15864.21    15522.36    613.41 o 
   1   3   5     2728.93     2939.80    117.41 o 
   2   3   5      358.28      372.90     28.45 o 
   3   3   5      689.50      739.95     47.21 o 
   4   3   5    10143.75    10437.72    396.45 o 
   5   3   5     4212.83     4349.26    293.23 o 
   6   3   5     2749.14     2653.24    311.61 o 
   7   3   5       25.50       92.54     27.22 o 
   1   4   5     1722.02     1815.84     96.88 o 
   2   4   5     9628.11    10912.34    405.49 o 
   3   4   5     1747.58     1979.06     94.66 o 
   4   4   5     1140.24     1176.40    124.12 o 
   5   4   5        4.75       48.54     41.38 o 
   6   4   5     4927.23     7034.01    623.38 o 
   0   5   5     8487.95     8889.39    499.77 o 
   1   5   5      894.96      955.50     54.40 o 
   2   5   5      177.53      234.33     36.12 o 
   3   5   5      297.51      390.27     48.03 o 
   4   5   5     5965.88     3583.74    570.93 o 
   0   0   6    23350.97    24896.90   1213.49 o 
   1   0   6      368.67      457.27     31.07 o 
   2   0   6     1818.25     1970.66    105.76 o 
   3   0   6       95.23       83.26     39.33 o 
   4   0   6    13316.83    11933.84   1376.40 o 
   5   0   6      229.43      231.05     92.19 o 
   6   0   6     3506.32     3143.20    232.45 o 
   7   0   6       12.31       17.59     21.42 o 
   1   1   6        6.46       32.47     11.26 o 
   2   1   6    22548.93    22903.17    784.63 o 
   3   1   6      262.72      284.10     24.77 o 
   4   1   6     2457.40     2272.98    126.97 o 
   5   1   6       17.01        6.83     17.16 o 
   6   1   6     6819.00     5969.18    254.94 o 
   7   1   6       10.38       10.72     14.86 o 
   0   2   6    26151.61    30496.48   2338.48 o 
   1   2   6      178.08      209.26     24.20 o 
   2   2   6     2082.50     2014.50    127.78 o 
   3   2   6      238.93      247.04     22.46 o 
   4   2   6    14460.51    14479.43    467.56 o 
   5   2   6      107.63       91.35     18.95 o 
   6   2   6     4489.71     4347.29    194.57 o 
   7   2   6       34.06       55.56     22.77 o 
   1   3   6       10.09       53.98     13.60 o 
   2   3   6    18079.08    18466.59    639.64 o 
   3   3   6      446.88      422.56     63.02 o 
   4   3   6     2236.90     2232.00    103.32 o 
   5   3   6       14.63       59.06     52.32 o 
   6   3   6     5728.16     6349.78    372.21 o 
   0   4   6    13783.20    13311.99    837.86 o 
   1   4   6       58.72       98.49     31.92 o 
   2   4   6     1007.64     1078.63     62.58 o 
   3   4   6       44.54       36.15     26.15 o 
   4   4   6     8493.14     8990.70    369.21 o 
   5   4   6       73.81      109.35    110.16 o 
   1   5   6       17.80       11.81     19.23 o 
   2   5   6     9926.63    10159.43    508.50 o 
   3   5   6       22.86       38.40     66.12 o 
   1   0   7     2429.84     2491.08    104.55 o 
   2   0   7    19277.15    21118.79    878.47 o 
   3   0   7     3819.85     4212.14    203.39 o 
   4   0   7     2084.31     1884.59    137.62 o 
   5   0   7      522.02      455.00     73.49 o 
   6   0   7     5205.50     4590.44    327.86 o 
   7   0   7     3080.59     2461.58    198.15 o 
   0   1   7    10488.92    10235.96    587.14 o 
   1   1   7     4544.51     4495.07    136.62 o 
   2   1   7      525.54      591.94     36.47 o 
   3   1   7      878.98      894.75     66.84 o 
   4   1   7    11170.28    11277.77    457.68 o 
   5   1   7     3411.47     3224.60    259.95 o 
   6   1   7     2607.53     2263.56    129.28 o 
   7   1   7        8.76       11.79     20.84 o 
   1   2   7     1836.85     1700.74     79.05 o 
   2   2   7     9536.95     9141.53    393.91 o 
   3   2   7     2817.83     2870.51    143.15 o 
   4   2   7      590.57      603.19    103.41 o 
   5   2   7      490.52      440.98     39.47 o 
   6   2   7     3400.67     3454.85    167.24 o 
   0   3   7     6566.80     6275.21    287.86 o 
   1   3   7     3230.73     3228.87    126.70 o 
   2   3   7      295.70      282.78     51.45 o 
   3   3   7      692.98      745.90     56.43 o 
   4   3   7     7709.26     7909.91    503.03 o 
   5   3   7     2631.09     2790.49    196.01 o 
   1   4   7     1456.77     1489.11     96.55 o 
   2   4   7    10464.79    10761.25    418.07 o 
   3   4   7     2370.66     2533.59    131.81 o 
   4   4   7     1148.97     1156.18     93.34 o 
   0   5   7     6262.53     6856.23    581.57 o 
   1   5   7     2150.82     2034.03    175.51 o 
   0   0   8     3202.02     3490.60    199.40 o 
   1   0   8     8752.69     9305.56    338.26 o 
   2   0   8      557.38      611.31     53.29 o 
   3   0   8     2938.77     3356.23    207.39 o 
   4   0   8     1559.55     1851.35    139.11 o 
   5   0   8    11284.12    10988.65    592.86 o 
   6   0   8      473.71      516.78     72.75 o 
   1   1   8     6752.66     6739.51    217.85 o 
   2   1   8     3341.07     3583.57    127.58 o 
   3   1   8     9070.54     9769.44    334.12 o 
   4   1   8      287.36      277.94     34.57 o 
   5   1   8      610.02      658.98     54.47 o 
   6   1   8     1031.63      804.48     72.12 o 
   0   2   8     5778.45     5432.42    450.86 o 
   1   2   8     5153.46     4874.20    189.22 o 
   2   2   8      877.60      827.77     62.47 o 
   3   2   8     2180.82     2036.22    112.82 o 
   4   2   8     2639.34     2952.73    187.89 o 
   5   2   8     7327.40     7829.13    560.09 o 
   1   3   8     4792.15     4429.02    166.05 o 
   2   3   8     3249.37     3048.18    156.22 o 
   3   3   8     6323.33     5987.59    275.73 o 
   4   3   8      372.00      403.48    167.65 o 
   0   4   8     2216.53     1990.27    125.40 o 
   1   4   8     5241.87     5355.19    229.69 o 
   2   4   8      343.14      355.08     48.76 o 
   3   4   8     1839.02     1806.56    110.96 o 
   1   0   9     6180.02     6437.62    244.52 o 
   2   0   9       33.24       48.83     22.31 o 
   3   0   9     7777.23     8114.69    442.57 o 
   4   0   9       10.50        8.53     22.73 o 
   5   0   9      583.82      616.89     77.73 o 
   0   1   9      250.15      266.59     46.34 o 
   1   1   9     9506.22     9639.83    302.73 o 
   2   1   9       90.62      106.85     26.99 o 
   3   1   9     2007.56     2027.10    141.89 o 
   4   1   9       12.79       28.78     18.14 o 
   5   1   9    10293.21    11201.75    671.87 o 
   1   2   9     7883.48     7979.53    299.53 o 
   2   2   9       26.76       62.27     23.21 o 
   3   2   9    11411.80    11504.11    497.78 o 
   4   2   9        8.12       23.46     28.58 o 
   0   3   9      170.88      122.40     52.05 o 
   1   3   9     8690.29     8340.63    312.03 o 
   2   3   9       67.92       87.07     28.27 o 
   3   3   9     1765.63     1732.14    118.91 o 
   0   0  10     1757.93     1688.53    119.35 o 
   1   0  10     5909.28     6097.98    285.89 o 
   2   0  10       61.19       95.51     28.76 o 
   3   0  10     1821.09     1793.30    138.27 o 
   4   0  10     2651.28     2880.10    238.83 o 
   1   1  10     3824.78     3890.13    141.09 o 
   2   1  10     4172.27     4323.68    194.61 o 
   3   1  10     5534.65     5786.93    331.71 o 
   0   2  10     3342.80     3199.54    197.20 o 
   1   2  10     3712.86     3345.80    145.64 o 
   2   2  10      185.10      137.27     34.51 o 
   1   0  11      926.66     1107.30    138.55 o 
   0   1  11     9126.94     8900.63    406.70 o