# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
data_I 
_shelx_title ' Tomaszewski' 
_shelx_refln_list_code          4 
_shelx_F_calc_maximum      115.06 
_exptl_crystal_F_000       216.00 
_reflns_d_resolution_high  0.7331 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 
_cell_length_a     5.5510 
_cell_length_b     5.5510 
_cell_length_c     8.0370 
_cell_angle_alpha  90.000 
_cell_angle_beta   90.000 
_cell_angle_gamma 120.000 
 
_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   0      683.90      710.29     13.97 o 
  -1   2   0    13239.69    13480.77    227.14 o 
   0   2   0        4.10        8.01      0.54 o 
  -1   3   0      165.90      175.26      2.76 o 
   0   3   0     7729.94     7292.52    143.15 o 
  -2   4   0     9899.97    10362.20    130.29 o 
  -1   4   0      169.07      164.12      1.89 o 
   0   4   0        6.19        7.19      0.63 o 
  -2   5   0      128.52      124.87      2.12 o 
  -1   5   0     3641.21     3711.05     27.89 o 
   0   5   0       13.78       14.20      0.83 o 
  -3   6   0     2655.74     2760.10     10.97 o 
  -2   6   0        0.97        1.29      0.36 o 
  -1   6   0       14.91       13.79      0.71 o 
   0   6   0     2450.31     2458.11     26.60 o 
  -3   7   0        1.79        1.89      0.45 o 
  -2   7   0     1633.77     1658.93     25.76 o 
  -1   7   0       11.61       13.44      1.67 o 
  -1   1   1    11620.77    12746.65    183.09 o 
   0   1   1     1351.75     1392.80     18.29 o 
  -2   2   1      104.10      136.39      1.98 o 
  -1   2   1      982.50     1026.58      8.49 o 
   0   2   1     6123.08     5760.38    164.58 o 
  -3   3   1      502.26      494.35      6.00 o 
  -2   3   1     6671.42     6513.89     75.56 o 
  -1   3   1      528.86      539.93      5.35 o 
   0   3   1      255.11      260.15      3.88 o 
  -4   4   1     2669.53     2639.59     36.82 o 
  -3   4   1      344.12      344.80      4.21 o 
  -2   4   1        9.63       12.57      0.39 o 
  -1   4   1     3832.17     3810.78     27.18 o 
   0   4   1        1.00        4.48      0.63 o 
  -5   5   1      161.53      160.65      2.34 o 
  -4   5   1       66.60       66.81      1.44 o 
  -3   5   1     2456.64     2432.20     36.12 o 
  -2   5   1      229.75      234.70      3.07 o 
  -1   5   1      135.88      129.18      2.32 o 
   0   5   1     2250.66     2265.65     27.11 o 
  -6   6   1        0.61        1.39      0.71 o 
  -5   6   1     1615.27     1636.61     20.37 o 
  -4   6   1       16.35       17.91      0.57 o 
  -3   6   1       57.65       59.77      1.58 o 
  -2   6   1     1526.51     1578.21     14.82 o 
  -1   6   1      162.79      163.12      3.58 o 
   0   6   1        0.71        0.98      0.35 o 
  -5   7   1       27.96       27.12      1.19 o 
  -4   7   1     1311.33     1325.09     20.07 o 
  -3   7   1      126.25      121.45      4.02 o 
  -2   7   1        3.25        3.29      0.92 o 
   0   0   2        0.99        6.21      0.75 o 
  -1   1   2     2097.71     2149.90     28.65 o 
   0   1   2    11582.89    12494.32    311.05 o 
  -2   2   2     4371.97     4304.04     37.69 o 
  -1   2   2       27.35       37.37      0.61 o 
   0   2   2     5053.84     5179.92    114.78 o 
  -3   3   2        3.98        5.37      0.36 o 
  -2   3   2     1111.99     1110.47      7.26 o 
  -1   3   2     7122.15     7028.33     97.25 o 
   0   3   2       28.29       26.90      0.82 o 
  -4   4   2     1516.81     1470.39     24.52 o 
  -3   4   2     4467.79     4423.62     36.85 o 
  -2   4   2        5.40        8.99      0.60 o 
  -1   4   2      747.77      733.88     10.01 o 
   0   4   2     2464.81     2455.85     39.13 o 
  -5   5   2     2537.08     2548.06     35.38 o 
  -4   5   2        0.26        0.86      0.28 o 
  -3   5   2      559.20      559.78      6.27 o 
  -2   5   2     2950.22     3007.96     29.88 o 
  -1   5   2       15.93       17.23      0.53 o 
   0   5   2      350.12      343.24      7.41 o 
  -6   6   2       32.15       33.99      1.80 o 
  -5   6   2      232.20      234.41      3.24 o 
  -4   6   2     1501.68     1495.97     21.56 o 
  -3   6   2       10.59       11.10      0.48 o 
  -2   6   2      639.80      643.39      9.04 o 
  -1   6   2     1907.00     1937.18     19.48 o 
   0   6   2       24.22       22.30      1.08 o 
  -5   7   2       45.84       44.34      1.81 o 
  -4   7   2      169.70      167.79      3.25 o 
  -3   7   2     1496.12     1538.03     30.01 o 
  -2   7   2        6.85        5.39      0.69 o 
   0   0   3    11855.58    11689.92     63.43 o 
  -1   1   3       34.56       28.10      0.99 o 
   0   1   3     1207.21     1163.39     19.79 o 
  -2   2   3      878.23      905.74      9.23 o 
  -1   2   3     3880.20     3859.48     46.30 o 
   0   2   3     1244.45     1278.60     21.30 o 
  -3   3   3     2679.04     2695.22     21.61 o 
  -2   3   3      142.88      141.97      0.89 o 
  -1   3   3      549.98      560.06      5.18 o 
   0   3   3     2457.13     2408.61     44.75 o 
  -4   4   3      554.69      552.84      8.87 o 
  -3   4   3      497.52      501.28      5.38 o 
  -2   4   3     3643.52     3640.36     37.44 o 
  -1   4   3      106.31      113.52      1.77 o 
   0   4   3      419.86      397.33      4.54 o 
  -5   5   3      168.40      168.49      2.11 o 
  -4   5   3     1272.74     1276.40     10.77 o 
  -3   5   3      108.75      112.71      0.85 o 
  -2   5   3      433.44      436.06      4.17 o 
  -1   5   3     1369.03     1367.63     11.27 o 
   0   5   3      202.05      203.12      2.61 o 
  -6   6   3      990.53     1025.75      9.30 o 
  -5   6   3      148.71      146.78      1.38 o 
  -4   6   3      210.13      206.63      1.86 o 
  -3   6   3      983.11      999.89      9.81 o 
  -2   6   3      376.08      376.99      4.00 o 
  -1   6   3      144.37      141.48      2.68 o 
   0   6   3      971.91      980.18      6.22 o 
  -5   7   3      656.98      667.71      7.30 o 
  -4   7   3      170.87      170.56      6.53 o 
  -3   7   3       89.90       85.26      2.72 o 
  -2   7   3      585.56      637.08      6.84 o 
   0   0   4     1518.44     1382.08      6.55 o 
  -1   1   4     6267.39     5899.89     78.14 o 
   0   1   4      405.04      378.60      4.35 o 
  -2   2   4        1.81        5.74      0.42 o 
  -1   2   4     3866.18     3862.42     42.88 o 
   0   2   4     5780.92     5745.35    125.19 o 
  -3   3   4     2601.77     2661.64     25.57 o 
  -2   3   4     4293.77     4298.14     52.38 o 
  -1   3   4      197.69      196.39      1.98 o 
   0   3   4     2285.37     2266.54     47.72 o 
  -4   4   4     2529.24     2524.99     44.43 o 
  -3   4   4      185.31      190.11      1.85 o 
  -2   4   4      978.51      987.27      9.16 o 
  -1   4   4     2608.89     2588.89     37.05 o 
   0   4   4       15.39       16.25      0.69 o 
  -5   5   4      108.26      105.86      2.26 o 
  -4   5   4     1167.82     1155.98     12.97 o 
  -3   5   4     1741.58     1748.83     15.25 o 
  -2   5   4      171.95      176.07      2.16 o 
  -1   5   4     1304.70     1253.93     10.04 o 
   0   5   4     1631.05     1649.37     35.40 o 
  -6   6   4      358.93      356.08      6.21 o 
  -5   6   4     1114.97     1089.35     12.60 o 
  -4   6   4       37.34       35.53      0.90 o 
  -3   6   4      935.05      945.11      9.12 o 
  -2   6   4     1374.84     1403.63     15.28 o 
  -1   6   4      121.45      113.87      1.69 o 
  -4   7   4      925.04      928.65      9.14 o 
  -3   7   4       99.42       98.35      8.23 o 
   0   0   5      444.28      429.85     13.20 o 
  -1   1   5     3054.22     2818.30     25.05 o 
   0   1   5     2214.18     2142.10     24.71 o 
  -2   2   5      539.89      555.19      7.40 o 
  -1   2   5      767.32      758.70      6.34 o 
   0   2   5     3652.26     3662.83     63.13 o 
  -3   3   5      660.93      671.05      8.69 o 
  -2   3   5     1864.30     1834.54     19.43 o 
  -1   3   5     1497.10     1501.12     16.06 o 
   0   3   5      436.05      431.41      7.47 o 
  -4   4   5     1624.64     1601.10     26.14 o 
  -3   4   5      977.78      971.44     10.17 o 
  -2   4   5      297.06      298.43      2.84 o 
  -1   4   5     1391.93     1383.70     16.72 o 
   0   4   5      337.01      333.78      6.47 o 
  -5   5   5      533.15      515.82      8.96 o 
  -4   5   5      316.94      308.42      3.45 o 
  -3   5   5     1081.13     1074.49     12.17 o 
  -2   5   5      631.44      631.23      8.92 o 
  -1   5   5      439.87      425.22      5.33 o 
   0   5   5      691.62      675.44     12.68 o 
  -5   6   5      547.84      530.86      4.94 o 
  -4   6   5      208.26      208.25      3.76 o 
  -3   6   5      333.13      329.56      3.27 o 
  -2   6   5      855.29      846.14      8.36 o 
  -1   6   5      409.16      414.64      6.64 o 
   0   0   6     1749.83     1770.23     67.27 o 
  -1   1   6        7.41        8.56      1.07 o 
   0   1   6     4269.87     4151.06     77.57 o 
  -2   2   6     4470.49     4352.91     47.34 o 
  -1   2   6      929.31      922.71      5.73 o 
   0   2   6      200.62      202.80      3.54 o 
  -3   3   6      745.46      733.97     11.94 o 
  -2   3   6        1.05        3.59      0.44 o 
  -1   3   6     2747.95     2767.90     27.23 o 
   0   3   6      611.81      610.17     10.88 o 
  -4   4   6      135.96      129.54      2.28 o 
  -3   4   6     2152.83     2121.23     21.65 o 
  -2   4   6      812.92      790.13      9.72 o 
  -1   4   6        3.35        4.56      0.49 o 
   0   4   6     2297.40     2240.10     68.47 o 
  -5   5   6     1112.96     1070.14     23.69 o 
  -4   5   6      334.38      322.43      3.37 o 
  -3   5   6       10.40        9.22      0.48 o 
  -2   5   6     1761.64     1736.30     11.92 o 
  -1   5   6      404.50      406.55      7.33 o 
   0   5   6       30.81       28.93      1.02 o 
  -4   6   6     1297.21     1295.42    130.20 o 
  -3   6   6      276.32      277.71      3.01 o 
  -2   6   6      113.71      107.88      3.00 o 
   0   0   7     1391.06     1592.12     19.08 o 
  -1   1   7      171.07      180.10      2.94 o 
   0   1   7       83.88       89.25      1.56 o 
  -2   2   7       29.71       29.25      0.81 o 
  -1   2   7     2233.80     2200.15     27.23 o 
   0   2   7      420.98      416.77      4.78 o 
  -3   3   7     1664.43     1632.75     29.94 o 
  -2   3   7      153.55      153.10      1.90 o 
  -1   3   7       64.27       62.20      0.94 o 
   0   3   7     1602.62     1604.23     24.27 o 
  -4   4   7      177.69      172.31      3.61 o 
  -3   4   7       88.42       83.99      1.42 o 
  -2   4   7      884.49      879.23      6.99 o 
  -1   4   7       70.46       72.33      1.50 o 
   0   4   7       54.83       53.41      2.05 o 
  -5   5   7       60.95       64.88      2.82 o 
  -4   5   7      956.20      919.09     16.29 o 
  -3   5   7       38.18       36.82      1.04 o 
  -2   5   7      107.08      105.39      1.37 o 
  -1   5   7      987.46      977.67     15.91 o 
   0   0   8       63.46       72.97      2.45 o 
  -1   1   8     2850.71     3053.94     67.50 o 
   0   1   8      426.04      438.27      9.65 o 
  -2   2   8      102.79      103.24      1.78 o 
  -1   2   8        2.15        7.23      0.89 o 
   0   2   8     2516.98     2564.11     33.12 o 
  -3   3   8        9.31       11.16      1.00 o 
  -2   3   8     2040.14     2037.27     22.72 o 
  -1   3   8      275.67      268.75      3.34 o 
   0   3   8        0.60        1.57      0.41 o 
  -4   4   8     1471.90     1449.12     34.81 o 
  -3   4   8      179.34      173.69      2.72 o 
  -2   4   8       11.93       12.96      0.74 o 
  -1   4   8     1664.96     1686.19     26.84 o 
   0   4   8       43.68       45.44      1.29 o 
  -3   5   8     1345.21     1274.20     10.48 o 
  -2   5   8      111.68      104.71      4.30 o 
   0   0   9        2.09        3.56      1.03 o 
  -1   1   9        1.06        3.37      0.49 o 
   0   1   9     1769.60     1905.57     57.01 o 
  -2   2   9     2055.62     2171.73     42.23 o 
  -1   2   9        1.59        2.51      0.32 o 
   0   2   9       48.28       44.28      1.06 o 
  -3   3   9        1.11        4.32      1.13 o 
  -2   3   9        2.31        3.07      0.44 o 
  -1   3   9     1275.13     1308.76     18.57 o 
   0   3   9        8.53       10.09      0.97 o 
  -3   4   9     1035.49     1013.32     22.59 o 
  -2   4   9        7.13       10.16      1.96 o 
  -1   4   9        3.77        2.65      0.82 o 
   0   0  10     1498.74     1645.88    148.33 o 
  -1   1  10       15.22       16.74      1.17 o 
   0   1  10      148.07      159.86      5.10 o 
  -2   2  10       98.25      106.61      4.24 o 
  -1   2  10     1639.10     1721.06     35.84 o 
   0   2  10        3.26        3.36      0.60 o 
  -2   3  10       11.13       10.13      1.79 o