# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_g:\sc\kirill\mnreo4\k1\shelx\ac\k1ms 
_shelx_title ' MNREO4' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      159.36 
_exptl_crystal_F_000       264.00 
_reflns_d_resolution_high  0.8017 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 
_cell_length_a     4.8022 
_cell_length_b     5.6318 
_cell_length_c     5.0803 
_cell_angle_alpha  90.000 
_cell_angle_beta   92.762 
_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   0   0     9918.13    10399.66    380.44 o 
   2   0   0    14280.33    14657.11    160.95 o 
   3   0   0     4432.14     4735.43    124.71 o 
   5   0   0     3750.34     3608.84     46.16 o 
   0   1   0     2679.55     2846.97     23.78 o 
   1   1   0     7887.60     7814.25     39.98 o 
   2   1   0     1758.93     1835.97     23.38 o 
   3   1   0     2728.28     2982.83     23.10 o 
   4   1   0      929.48      639.16    134.37 o 
   0   2   0     7833.82     7876.03    231.84 o 
   1   2   0     1564.29     1540.20     16.56 o 
   2   2   0     6868.74     6621.86    105.00 o 
   3   2   0     1340.96     1341.41     24.71 o 
   4   2   0     3228.06     3381.42     57.61 o 
   5   2   0      606.96      487.02     24.87 o 
   0   3   0     5511.34     5670.15    130.52 o 
   1   3   0    20167.94    20155.40     88.80 o 
   2   3   0     6255.08     6326.69     50.53 o 
   3   3   0    11413.76    12035.30     67.50 o 
   4   3   0     2997.69     3248.95     41.76 o 
   5   3   0     7387.30     5624.14    614.35 o 
   0   4   0     5027.08     5118.47     45.07 o 
   1   4   0     1573.79     1575.59     25.93 o 
   2   4   0      611.80      651.05     26.21 o 
   3   4   0      764.33      728.90     79.95 o 
   4   4   0     1817.90     1549.65    428.76 o 
   0   5   0      813.17      782.82     31.62 o 
   1   5   0     4041.63     4045.60     94.56 o 
   2   5   0      987.30      997.23     37.93 o 
   3   5   0     3769.61     3771.01     45.86 o 
   4   5   0      646.20      674.00     43.70 o 
   0   6   0     7220.36     7412.81    235.08 o 
   1   6   0     3165.45     3303.26     42.18 o 
   2   6   0     7326.98     7355.90    202.54 o 
   3   6   0     2915.16     2977.43     56.81 o 
   0   7   0      419.27      468.14     60.94 o 
  -5   1   1     6464.19     5969.81    594.55 o 
  -4   1   1     4112.72     4371.05     43.93 o 
  -3   1   1    13476.84    12682.37    965.39 o 
  -2   1   1     3377.13     3491.57     96.51 o 
  -1   1   1    21713.92    21526.57    171.63 o 
   0   1   1     7214.28     6948.35    157.40 o 
   1   1   1    21118.76    19983.04    113.87 o 
   2   1   1     5111.21     4788.08    184.64 o 
   3   1   1    13426.61    14457.22    269.29 o 
   4   1   1     2593.53     2850.46     38.77 o 
   5   1   1     5267.92     5946.93     57.70 o 
  -5   2   1     1552.27     1324.71    294.43 o 
  -4   2   1     7262.40     6301.42    539.33 o 
  -3   2   1     6282.42     5763.82    281.99 o 
  -2   2   1    15778.30    15410.39    267.58 o 
  -1   2   1     1590.65     1330.14     55.10 o 
   0   2   1    12116.88    10949.26    303.49 o 
   1   2   1    10722.37    10573.20    342.32 o 
   2   2   1    18058.46    18552.20    159.55 o 
   3   2   1     2207.03     2097.47     26.70 o 
   4   2   1     5136.54     5304.45     35.15 o 
   5   2   1     2463.61     2812.55     56.35 o 
  -5   3   1       91.89       56.47     23.06 o 
  -4   3   1       82.51       81.02     14.71 o 
  -3   3   1       49.07       54.92     12.53 o 
  -2   3   1       31.06       57.50     16.99 o 
  -1   3   1      424.60      440.03     16.69 o 
   0   3   1       14.10       53.88     12.16 o 
   1   3   1      117.97      141.99     10.99 o 
   2   3   1       37.06       64.59     14.37 o 
   3   3   1       89.06       95.27     12.43 o 
   4   3   1       16.47       59.99     16.32 o 
   5   3   1      126.22      126.19     24.52 o 
  -4   4   1     6232.00     5961.12    393.31 o 
  -3   4   1     2367.80     2175.96     47.56 o 
  -2   4   1    10756.60    10355.03    343.00 o 
  -1   4   1     4176.75     4125.03    182.44 o 
   0   4   1    12921.45    12438.79    151.04 o 
   1   4   1     3199.25     3212.63     57.72 o 
   2   4   1     9521.99     9593.79    194.83 o 
   3   4   1     2816.99     2838.53     51.04 o 
   4   4   1     6708.56     6908.48     73.87 o 
  -4   5   1     2425.11     2442.21    236.80 o 
  -3   5   1     4324.94     4224.16     64.51 o 
  -2   5   1     2234.22     2161.26     55.20 o 
  -1   5   1     6796.21     6584.79     47.58 o 
   0   5   1     3694.90     3773.26     69.25 o 
   1   5   1     5397.74     5618.30     87.91 o 
   2   5   1     2571.01     2664.86     32.02 o 
   3   5   1     5137.98     5238.97    160.17 o 
   4   5   1     1909.48     2095.94     93.03 o 
  -3   6   1       69.96       64.71     32.42 o 
  -2   6   1      149.29      136.91     37.23 o 
  -1   6   1       92.42      128.31     29.97 o 
   0   6   1      575.77      549.38     38.72 o 
   1   6   1      110.69      110.13     17.56 o 
   2   6   1       66.41       68.94     16.68 o 
  -5   0   2     3164.45     2837.86     66.23 o 
  -4   0   2     9597.05     9703.09    177.27 o 
  -3   0   2     3372.35     3645.35     76.60 o 
  -2   0   2    25397.08    27720.33    313.36 o 
  -1   0   2    13031.15    14373.32     90.80 o 
   0   0   2    20031.63    21646.46    632.67 o 
   1   0   2     2174.80     2280.87     90.74 o 
   2   0   2    20943.85    17994.18     55.99 o 
  -5   1   2     1207.04     1132.71     45.43 o 
  -4   1   2      566.15      570.73     29.20 o 
  -3   1   2     4277.91     4526.46     63.19 o 
  -2   1   2     2537.80     2740.06     47.16 o 
  -1   1   2     4311.77     4479.11     40.03 o 
   0   1   2     1129.38     1060.30     26.54 o 
   1   1   2     4813.32     4317.03    319.89 o 
   2   1   2     1497.62     1554.58    142.56 o 
   4   1   2     1120.07     1232.62     32.87 o 
   5   1   2     1393.21     1161.37     15.94 o 
  -5   2   2      679.32      620.11     40.12 o 
  -4   2   2     3376.69     3224.22    118.03 o 
  -3   2   2     1056.13     1054.24     38.06 o 
  -2   2   2     4840.57     4614.31     35.10 o 
  -1   2   2     1313.22     1307.42     41.20 o 
   0   2   2     6986.29     6744.54    235.63 o 
   1   2   2     1601.27     1437.50     75.42 o 
   2   2   2     4797.98     4491.55    182.55 o 
   3   2   2      892.73      828.15     28.28 o 
   4   2   2     2650.72     3068.01     47.57 o 
   5   2   2      689.98      775.32     46.83 o 
  -5   3   2     5454.06     5234.25    104.37 o 
  -4   3   2     2818.11     2939.12    108.26 o 
  -3   3   2    12881.00    12626.95     62.77 o 
  -2   3   2     5386.68     5217.65     97.57 o 
  -1   3   2    14038.67    14080.84    204.82 o 
   0   3   2     5186.24     4954.36    151.73 o 
   1   3   2    16534.40    15800.72    447.56 o 
   2   3   2     4383.19     4295.11    328.54 o 
   3   3   2     9684.70     9831.18     76.63 o 
   4   3   2     3404.29     3580.35    130.20 o 
  -4   4   2      753.02      722.38     43.47 o 
  -3   4   2      527.23      475.96     25.40 o 
  -2   4   2     2337.11     2490.36     48.22 o 
  -1   4   2     2470.81     2482.59     43.29 o 
   0   4   2     1197.12     1157.68     72.55 o 
   1   4   2      294.41      278.63     26.88 o 
   2   4   2     1844.68     1841.84     37.07 o 
   3   4   2     1816.93     1676.23     34.23 o 
   4   4   2      932.45      920.41     28.31 o 
  -3   5   2     2480.99     2544.73     80.70 o 
  -2   5   2      476.74      521.29     42.40 o 
  -1   5   2     3947.86     3776.07     51.64 o 
   0   5   2     1200.76     1111.66     93.06 o 
   1   5   2     3878.01     3788.16     44.58 o 
   2   5   2      734.98      725.91     35.88 o 
   3   5   2     2369.49     2346.33     47.09 o 
  -2   6   2     5575.17     5772.69     57.14 o 
  -1   6   2     2836.68     2973.93     69.57 o 
   0   6   2     7369.34     7661.76     93.85 o 
   1   6   2     3233.54     3351.04     66.48 o 
   2   6   2     5742.10     5669.85    267.68 o 
  -5   1   3     6525.90     6370.59    152.69 o 
  -4   1   3     2100.63     2191.22     27.66 o 
  -3   1   3     7601.46     7726.69    200.66 o 
  -2   1   3     3946.18     4121.92     76.20 o 
  -1   1   3    16437.13    17761.88    145.10 o 
   0   1   3     4077.31     4122.73     79.50 o 
   1   1   3    11606.24    11267.18    342.51 o 
   2   1   3     3486.44     3254.11     91.21 o 
   3   1   3     8082.15     7861.50     68.17 o 
   4   1   3     2180.73     2215.75    128.16 o 
  -5   2   3     1946.78     1760.33     83.80 o 
  -4   2   3     6912.00     6746.66    213.32 o 
  -3   2   3     2682.74     2518.06    104.11 o 
  -2   2   3     6656.83     6430.97     67.73 o 
  -1   2   3     3901.33     3754.33     62.18 o 
   0   2   3    16319.60    15693.74    321.35 o 
   1   2   3     4274.43     3978.94     60.08 o 
   2   2   3     5295.85     4904.22     67.96 o 
   4   2   3     6578.53     7154.38    424.53 o 
  -4   3   3        2.42       33.70     18.63 o 
  -3   3   3      401.26      316.26     33.91 o 
  -2   3   3        1.23       40.04     20.73 o 
  -1   3   3        3.66       65.47     17.32 o 
   0   3   3       20.02       31.58     13.05 o 
   1   3   3      243.49      298.77     43.41 o 
   2   3   3        5.54       80.09     34.99 o 
   3   3   3       91.98       74.36     38.42 o 
   4   3   3        3.51       20.51     18.03 o 
  -4   4   3     5319.50     5397.92    156.46 o 
  -3   4   3     2579.61     2472.95     49.86 o 
  -2   4   3     8366.79     8185.66    193.99 o 
  -1   4   3     2528.19     2646.41     88.82 o 
   0   4   3     8346.95     8559.34     70.25 o 
   1   4   3     2855.94     2681.01     74.29 o 
   2   4   3     7699.68     7277.22     96.98 o 
   3   4   3     2201.12     2139.99    248.82 o 
  -3   5   3     3235.92     3321.65     45.41 o 
  -2   5   3     2654.12     2794.04     53.82 o 
  -1   5   3     5396.78     5468.63     66.63 o 
   0   5   3     2109.56     1954.31     75.52 o 
   1   5   3     4234.84     4096.07     89.15 o 
   2   5   3     2483.09     2303.30    202.34 o 
  -1   6   3        0.58       22.70     27.11 o 
   0   6   3       30.19      102.05     46.62 o 
   1   6   3        8.66      111.98     39.98 o 
  -4   0   4     7712.91     8025.75    170.97 o 
  -3   0   4     4280.46     4486.44     58.22 o 
  -2   0   4    12862.64    13452.82     83.69 o 
  -1   0   4     2783.24     3099.92     48.95 o 
   0   0   4    10926.79    12417.59    358.69 o 
   1   0   4     6263.25     6876.38    281.02 o 
   2   0   4    12894.77    12148.24     86.26 o 
  -4   1   4     1270.18     1306.41     41.68 o 
  -3   1   4     2479.01     2601.83     46.85 o 
  -2   1   4      460.40      477.85     19.40 o 
  -1   1   4     2189.68     2216.26     27.49 o 
   0   1   4     1636.03     1743.48     26.28 o 
   1   1   4     3172.73     3001.32    140.45 o 
   2   1   4      838.41      671.23     61.02 o 
   3   1   4     1580.01     1683.33    130.06 o 
  -4   2   4     2058.98     1923.61     71.59 o 
  -3   2   4      667.48      674.05     97.92 o 
  -2   2   4     3372.14     3349.14     55.86 o 
  -1   2   4     1099.74     1032.14     61.38 o 
   0   2   4     3534.28     3388.26     44.65 o 
   1   2   4      825.66      797.85     38.96 o 
   2   2   4     2743.88     2798.72    109.91 o 
   3   2   4      772.43      396.11    246.18 o 
   4   2   4     1795.48     1917.06     88.06 o 
  -4   3   4     3095.77     3012.69    111.53 o 
  -3   3   4     7827.08     7798.73     77.09 o 
  -2   3   4     2464.57     2367.67    106.28 o 
  -1   3   4     9396.94     8867.33    243.32 o 
   0   3   4     4468.14     4404.59    111.16 o 
   1   3   4     9225.94     9270.45    225.38 o 
   2   3   4     2815.44     2815.33    154.03 o 
   3   3   4     6465.74     6507.48    214.59 o 
  -3   4   4      923.65      856.00     69.94 o 
  -2   4   4     1353.29     1283.41     43.64 o 
  -1   4   4      424.16      385.05     41.12 o 
   0   4   4      750.63      803.52     47.57 o 
   1   4   4     1351.53     1249.58     37.46 o 
   2   4   4     1595.95     1631.25     60.12 o 
  -2   5   4      956.56      935.64     59.95 o 
  -1   5   4     3078.90     3091.41    191.04 o 
   0   5   4      474.11      473.44     60.39 o 
   1   5   4     1988.04     2098.95     88.61 o 
  -3   1   5     6585.00     6539.11    196.84 o 
  -2   1   5     2974.04     3106.58     47.78 o 
  -1   1   5     6193.33     6793.03     62.35 o 
   0   1   5     1843.09     2091.33    109.22 o 
   1   1   5     6770.10     6853.15    395.06 o 
   2   1   5     2448.59     2095.39     57.04 o 
   3   1   5     4465.53     4511.09     82.88 o 
  -3   2   5     1627.28     1513.80     50.03 o 
  -2   2   5     5816.80     5719.81     92.23 o 
  -1   2   5     3140.09     2904.21    164.29 o 
   0   2   5     5084.04     4996.82     84.24 o 
   1   2   5     1327.55     1238.35     60.21 o 
   2   2   5     4889.44     4758.82     56.60 o 
   3   2   5     2648.85     2686.75    148.40 o 
  -2   3   5       75.76       90.00     57.73 o 
  -1   3   5      136.76      135.58     26.60 o 
   0   3   5       50.39       44.50     21.31 o 
   1   3   5       58.09       63.36     22.28 o 
   2   3   5       24.63       41.41     29.33 o 
  -1   4   5     1818.57     1809.00     96.92 o 
   0   4   5     5586.92     5489.71    172.36 o 
   1   4   5     1858.57     2127.73     93.16 o 
  -2   0   6     5525.02     5318.89    611.21 o 
  -1   0   6     2417.71     2513.14     71.60 o 
   0   0   6     7656.83     7987.92    112.05 o 
   1   0   6     2535.34     2875.83     94.78 o 
  -2   1   6      585.79      498.72     57.65 o 
  -1   1   6     2104.25     2110.83    124.31 o 
   0   1   6      691.70      747.24    147.82 o 
   1   1   6      894.87      830.23     42.44 o 
  -1   2   6      491.26      392.31     72.44 o 
   0   2   6     1706.70     1655.65    195.06 o