#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_cannonite_ref
_shelx_title '    capitani'
_shelx_refln_list_code          4
_shelx_F_calc_maximum       71.17
_exptl_crystal_F_000       180.73
_reflns_d_resolution_high  1.0538
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a     7.7(2)
_cell_length_b    13.9(3)
_cell_length_c     5.7(1)
_cell_angle_alpha  90.000
_cell_angle_beta  109.8(5)
_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      121.75      425.08     18.93 o
   2   0   0       62.97      175.05     13.59 o
   3   0   0     1331.60      965.20    273.77 o
   4   0   0       96.97      168.62     33.42 o
   5   0   0       32.60       39.61      6.79 o
   6   0   0       10.70      104.67     80.55 o
   1   1   0      155.05      409.87     78.31 o
   2   1   0       56.43      256.73     58.89 o
   3   1   0      363.37      420.91     38.71 o
   4   1   0        7.85        9.71      2.32 o
   5   1   0       63.66      150.31     34.85 o
   6   1   0      128.51      260.62     17.26 o
   2   2   0       99.65      341.81     70.81 o
   3   2   0       94.41       91.83     12.67 o
   4   2   0        0.93      103.27     28.21 o
   5   2   0       11.79       21.89      2.50 o
   6   2   0        1.29       12.04      3.51 o
   3   3   0      514.40      230.99     40.09 o
   4   3   0       22.20       24.95      1.62 o
   5   3   0        1.70        8.12      1.93 o
   6   3   0        8.66       45.58     13.87 o
   4   4   0       27.16       20.16      2.46 o
   5   4   0       11.83       18.05      1.96 o
   6   4   0       14.58       27.82      6.33 o
   4   5   0        6.70        5.66      1.73 o
   5   5   0       63.71       39.20     12.17 o
   6   5   0      149.39      182.23     58.86 o
   5   6   0       16.40       17.98      4.63 o
   6   6   0        2.27        8.58      6.87 o
  -7   1   1       18.76       13.99      2.81 o
  -6   1   1       13.68       26.95     13.16 o
  -5   1   1        8.77       20.39      8.32 o
  -4   1   1        0.62       29.74      6.85 o
  -3   1   1       16.26       20.24      4.76 o
  -2   1   1      338.08      986.28     59.16 o
  -1   1   1       58.58      233.74     23.53 o
   0   1   1      238.77      457.83     46.40 o
   1   1   1     2129.97      933.08     20.05 o
   2   1   1      134.82      117.56      3.94 o
   3   1   1       79.13      124.41     44.40 o
   4   1   1      223.99      250.47     49.44 o
   5   1   1       26.09       21.26      3.54 o
   6   1   1        2.21       44.61     13.90 o
  -7   2   1        3.89        1.52      0.80 o
  -6   2   1        0.05       13.20      3.94 o
  -5   2   1      752.78      740.88    176.53 o
  -4   2   1       95.19      126.03     11.19 o
  -3   2   1       19.06       61.96      7.11 o
  -2   2   1     5064.60     1761.62    170.16 o
  -1   2   1       57.63      150.06     13.66 o
   0   2   1       11.89       64.55      9.44 o
   3   2   1      581.24      575.44    132.20 o
   4   2   1       50.73       42.55     12.13 o
   5   2   1       27.46       27.17      7.58 o
   6   2   1       50.24      121.56     36.20 o
  -6   3   1        3.18        9.64      0.79 o
  -5   3   1       49.33       34.56      2.57 o
  -4   3   1      112.91      207.55     32.83 o
  -3   3   1      337.81      429.19     28.07 o
  -2   3   1      493.61      924.41     54.65 o
  -1   3   1       30.86       33.12      2.09 o
   4   3   1      350.42      682.69    193.82 o
   5   3   1        3.22       25.67     15.81 o
   6   3   1        4.29       17.96      6.29 o
  -6   4   1       39.40       25.98     10.65 o
  -5   4   1      104.46       62.72     18.30 o
  -4   4   1       39.78      155.66     16.24 o
  -3   4   1       49.04      118.42     11.46 o
  -2   4   1      195.91      187.60     21.87 o
   5   4   1        6.70       22.88     15.84 o
  -6   5   1       14.37        3.84      0.88 o
  -5   5   1        4.61        3.72      1.06 o
  -4   5   1        0.03       67.29     23.16 o
  -3   5   1       17.90       20.55      3.54 o
  -2   5   1        6.06        4.85      1.13 o
   5   5   1        1.35        1.27      0.58 o
  -6   6   1        0.80        5.00      1.61 o
  -5   6   1      163.16      168.78     25.19 o
  -4   6   1       12.23        8.41      3.24 o
  -3   6   1       66.73       67.08     11.60 o
  -6   7   1        5.09        8.21      4.34 o
  -5   7   1       12.26       13.04      3.06 o
  -4   7   1        9.74       15.96      4.35 o
  -5   8   1       72.11       83.44     16.79 o
  -7   0   2      183.24      391.13     13.93 o
  -6   0   2        5.07        9.37      8.86 o
  -5   0   2       15.89        9.15      2.94 o
  -4   0   2      622.92      573.10     10.86 o
  -3   0   2      677.85      989.17     70.95 o
  -2   0   2      226.09      221.17      8.88 o
  -1   0   2      146.12      231.18     41.38 o
   0   0   2      145.67      124.08      4.05 o
   1   0   2     1183.54     1156.02    223.45 o
   2   0   2      704.01     1061.64    380.25 o
   4   0   2      267.14      114.86     53.35 o
   5   0   2      129.91      170.97     58.98 o
  -7   1   2        5.15       67.55     28.92 o
  -6   1   2       11.65       13.69      8.27 o
  -5   1   2       60.93       82.20      7.33 o
  -4   1   2      734.61      543.04     59.43 o
  -3   1   2       49.13      110.48     23.15 o
  -2   1   2      173.40      176.12     35.52 o
  -1   1   2     1540.99     1231.78    145.06 o
   0   1   2       23.84      161.48     17.16 o
   1   1   2      104.74      135.71     17.82 o
   2   1   2      145.58      606.83    167.83 o
   3   1   2       28.70      172.94     66.10 o
   4   1   2       16.79       79.03     33.51 o
   5   1   2        7.40       39.35     17.58 o
  -7   2   2        0.44       11.26      4.06 o
  -6   2   2        1.67        4.97      1.39 o
  -5   2   2        4.94        6.23      1.52 o
  -4   2   2       51.91       92.36      7.45 o
  -3   2   2       25.42       58.46     19.22 o
  -2   2   2        3.91       41.01      4.05 o
  -1   2   2       28.95       53.77      3.55 o
   0   2   2        2.30       33.23      6.47 o
   1   2   2        0.00       42.82     25.94 o
   2   2   2      266.38      430.09    316.16 o
   4   2   2       14.27       28.13      1.93 o
   5   2   2        8.57       31.60     18.06 o
  -7   3   2        0.00       21.47     15.97 o
  -6   3   2       26.60       26.52      8.24 o
  -5   3   2        2.08       28.50     19.61 o
  -4   3   2      162.31      307.63     31.42 o
  -3   3   2      108.98      159.24     22.23 o
  -2   3   2       33.41      102.11     11.99 o
  -1   3   2      317.87      180.23     14.81 o
   0   3   2       29.70       48.49     12.15 o
   1   3   2        8.87       35.92     22.27 o
   5   3   2        0.54        6.84      1.27 o
  -6   4   2       25.47       58.15      7.11 o
  -5   4   2        9.89        8.07      1.43 o
  -4   4   2      243.02      389.65     56.83 o
  -3   4   2       17.03       23.54      4.75 o
  -2   4   2      457.91      374.85     39.46 o
  -1   4   2        5.52       33.14     10.39 o
   0   4   2       36.75       28.63      2.63 o
  -6   5   2        0.47       13.88      4.06 o
  -5   5   2       23.29       12.06      5.85 o
  -4   5   2      219.89      346.94     63.20 o
  -3   5   2       12.17       16.16      3.63 o
  -2   5   2      144.04      129.41     33.08 o
  -1   5   2     2446.70      410.61     36.19 o
  -6   6   2       16.76       40.61     11.06 o
  -5   6   2       27.73       20.43      2.33 o
  -4   6   2       14.59       68.33     17.02 o
  -3   6   2        2.36       13.00      3.44 o
  -2   6   2       17.09        5.69      7.00 o
  -1   6   2       16.24       25.03      2.57 o
  -6   7   2        3.18       23.81      8.30 o
  -5   7   2        1.27       17.72      2.66 o
  -4   7   2       12.27       36.29      9.09 o
  -3   7   2       61.50       65.10      4.15 o
  -2   7   2      101.73       81.91     38.10 o
  -5   8   2       18.82       41.48     20.20 o
  -4   8   2       64.59       39.78      6.84 o
  -3   8   2        4.26        3.67      1.47 o
  -5   9   2        6.48        4.15      4.96 o
  -4   9   2      130.85       72.62      4.55 o
  -7   1   3        6.71        4.33      3.47 o
  -6   1   3       81.23      110.49     29.08 o
  -5   1   3       13.11       10.47      1.17 o
  -4   1   3        6.22       13.00      2.64 o
  -3   1   3      205.61      457.08     21.70 o
  -2   1   3       88.28      155.68     16.81 o
  -1   1   3       83.92      100.28     15.26 o
   0   1   3        9.11       81.15     23.35 o
   1   1   3       75.12       61.73     13.77 o
   2   1   3       32.42       28.80      3.16 o
   3   1   3       11.21       15.62      3.91 o
   4   1   3        0.66       16.54      8.93 o
  -6   2   3       12.78       18.36      1.82 o
  -5   2   3       12.09       81.21      9.99 o
  -4   2   3      262.65      361.60     32.61 o
  -3   2   3      340.51      291.83     65.41 o
  -2   2   3       27.90       31.10      5.69 o
  -1   2   3      534.15      396.48     41.55 o
   0   2   3      991.91      761.03     38.95 o
   1   2   3       11.56       31.39     11.71 o
   2   2   3       92.15      119.22     26.06 o
   3   2   3       75.14      426.62    250.95 o
   4   2   3        0.12        1.96      0.72 o
  -6   3   3      166.71      357.07     98.32 o
  -5   3   3       12.97       12.86      5.04 o
  -4   3   3       18.83       18.69      1.89 o
  -3   3   3      380.86      520.73     35.80 o
  -2   3   3       32.35       27.76      5.09 o
  -1   3   3        4.03       91.17     18.29 o
   0   3   3       13.64       32.64     11.86 o
   1   3   3       31.72       23.75      1.59 o
   2   3   3      114.53       79.87     56.76 o
   3   3   3       40.81      146.36      6.23 o
  -6   4   3        0.55       15.30      1.86 o
  -5   4   3       15.30        8.67      1.74 o
  -4   4   3        0.25       14.41      5.14 o
  -3   4   3       52.18       39.41      9.48 o
  -2   4   3      110.62       63.93     15.98 o
  -1   4   3       80.65       77.68      6.70 o
   0   4   3      127.78      155.97     20.17 o
   1   4   3        5.18        5.02      3.28 o
   2   4   3       75.93       25.44     22.56 o
  -6   5   3        4.30        6.86      1.49 o
  -5   5   3        4.84        7.85      3.59 o
  -4   5   3       24.21       21.57      3.78 o
  -3   5   3       13.82        8.88      3.01 o
  -2   5   3       19.25       35.31     17.58 o
  -1   5   3       46.99       58.56     13.63 o
   0   5   3        2.57        3.96      0.72 o
   1   5   3       18.21       29.08      2.56 o
  -6   6   3        1.72       22.69     18.16 o
  -5   6   3       16.95       37.74     18.08 o
  -4   6   3        7.92        7.25      1.77 o
  -3   6   3       45.75       81.24     34.30 o
  -2   6   3       52.78       94.54     27.75 o
  -1   6   3       65.89       34.82     11.37 o
   0   6   3      218.85      102.44     35.81 o
  -5   7   3       14.90       10.68      5.74 o
  -4   7   3       21.21       21.20     10.53 o
  -3   7   3      123.99      127.44     67.08 o
  -2   7   3        0.40        1.03      0.52 o
  -1   7   3        3.89        2.37      0.82 o
   0   7   3        4.12        2.57      0.82 o
  -5   8   3        0.06        7.71      5.76 o
  -4   8   3        5.88        8.94      6.59 o
  -3   8   3       35.32       24.21      2.69 o
  -2   8   3        1.79        3.13      0.91 o
  -1   8   3       32.12        7.72      6.64 o
  -4   9   3       54.26       16.35     15.27 o
  -3   9   3        4.41        1.97      0.50 o
  -2   9   3        4.44        3.09      0.90 o
  -3  10   3        3.29        2.65      0.84 o
  -6   0   4       21.97       47.70     18.22 o
  -5   0   4      110.29      220.33     27.37 o
  -4   0   4        6.87       23.03      6.15 o
  -3   0   4      146.66      201.20      5.16 o
  -2   0   4      405.82      505.00     25.89 o
  -1   0   4        0.02       19.05      9.86 o
   0   0   4       11.02      119.26      7.15 o
   1   0   4      112.70      139.55    111.33 o
   2   0   4       12.20       41.62      2.35 o
  -6   1   4        4.31        5.29      2.09 o
  -5   1   4       21.10       66.33     11.13 o
  -4   1   4        0.40       15.31      5.37 o
  -3   1   4       85.68      180.70     25.28 o
  -2   1   4       22.54       40.88      6.58 o
  -1   1   4        0.15       29.06      8.54 o
   0   1   4      164.86      269.93     56.43 o
   1   1   4      105.05      150.09     28.53 o
   2   1   4        6.19        5.30      2.61 o
  -6   2   4        0.01        4.17      2.74 o
  -5   2   4       18.63       43.74     18.29 o
  -4   2   4        3.29       18.14     12.74 o
  -3   2   4        0.31       31.96      7.74 o
  -2   2   4        8.66      128.21     61.00 o
  -1   2   4       27.78       39.45     13.57 o
   0   2   4       42.59       70.98     16.31 o
   1   2   4        0.11       55.27     33.27 o
   2   2   4        5.62       11.63      4.20 o
  -6   3   4        5.23        1.08      0.74 o
  -5   3   4        0.42        5.25      2.51 o
  -4   3   4        4.21       21.80     14.47 o
  -3   3   4       10.23        9.23      1.38 o
  -2   3   4       14.96       46.23     22.25 o
  -1   3   4       59.09       58.14     10.30 o
   0   3   4       11.86       14.43      8.56 o
   1   3   4       26.62       57.60     32.33 o
   2   3   4        5.06       11.12      2.84 o
  -5   4   4      158.22      203.10     54.08 o
  -4   4   4        3.09        8.55      4.06 o
  -3   4   4       96.09       42.27     24.36 o
  -2   4   4      221.83      495.18    124.12 o
  -1   4   4       11.53       17.50      5.79 o
   0   4   4        0.38       38.70     26.97 o
   1   4   4        8.19       70.80     25.18 o
   2   4   4        0.06       19.95     11.25 o
  -5   5   4       20.82        5.49      4.77 o
  -4   5   4       14.00       37.61      7.75 o
  -3   5   4       10.21       19.29      8.26 o
  -2   5   4       42.41       21.58     15.20 o
  -1   5   4        9.60       27.82      7.86 o
   0   5   4       58.77      129.52     16.23 o
   1   5   4       53.25       92.89     79.15 o
  -4   6   4       17.28       26.71     14.52 o
  -3   6   4       45.34       22.00      7.11 o
  -2   6   4       52.00       43.95     32.21 o
  -1   6   4       11.78       14.43      7.05 o
   0   6   4       10.74        6.39      3.78 o
   1   6   4        0.00        2.13      0.75 o
  -4   7   4        1.28        1.20      0.66 o
  -3   7   4        2.49       10.96      4.79 o
  -2   7   4        4.38        3.58      0.97 o
  -1   7   4       24.66       14.42      9.52 o
   0   7   4        0.00        1.00      0.51 o
   1   7   4        6.00        3.10      0.91 o
  -3   8   4        2.24        5.13      1.35 o
  -2   8   4       22.25       36.57     13.25 o
  -1   8   4        3.00        2.72      0.85 o
   0   8   4        0.21        0.59      0.39 o
  -4   1   5       20.67       73.95     26.03 o
  -3   1   5        0.02        7.81      2.58 o
  -2   1   5       14.19       18.60      3.52 o
  -1   1   5       28.76      168.02     33.39 o
   0   1   5        3.08        4.67      0.82 o
  -4   2   5       43.85      117.54     55.55 o
  -3   2   5        0.17       12.15      7.04 o
  -2   2   5        6.46       18.75      6.85 o
  -1   2   5        1.62       14.41      3.49 o
   0   2   5        1.14        4.39      1.08 o
  -4   3   5       42.05       92.70     17.42 o
  -3   3   5        4.97        4.88      3.11 o
  -2   3   5       60.03       84.05     27.03 o
  -1   3   5       64.59      138.49     58.92 o
  -3   4   5        1.66       26.95     12.72 o
  -2   4   5        4.37        6.03      2.83 o
  -1   4   5        1.36        3.96      2.09 o
  -2   5   5        1.73        2.13      0.53 o
 
