#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_shelxl
_shelx_title '  centro in P 63/m c m'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      116.29
_exptl_crystal_F_000       273.00
_reflns_d_resolution_high  0.6610
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 '-y, -x, -z'
 'y, x, -z+1/2'
 'x-y, -y, -z+1/2'
 '-x+y, y, -z'
 'x, x-y, -z'
 '-x, -x+y, -z+1/2'
 '-y, x-y, z'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x+y, -x, z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 'y, x, z'
 '-y, -x, z-1/2'
 '-x+y, y, z-1/2'
 'x-y, -y, z'
 '-x, -x+y, z'
 'x, x-y, z-1/2'
 'y, -x+y, -z'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
 'x-y, x, -z'
 
_cell_length_a     5.0646
_cell_length_b     5.0646
_cell_length_c    13.2379
_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      596.73      607.91      3.76 o
  -1   2   0     7420.04     7031.92     23.80 o
   0   2   0       27.12       27.80      1.20 o
  -1   3   0       86.06       93.47      1.44 o
   0   3   0    13524.27    13053.27     48.31 o
  -2   4   0     2840.91     2803.58     15.19 o
  -1   4   0      428.69      399.02      3.94 o
   0   4   0      366.56      345.11      7.17 o
  -2   5   0       17.80       24.14      1.52 o
  -1   5   0     1422.76     1426.80     16.24 o
   0   5   0       61.60       61.17      3.62 o
  -3   6   0     2833.49     2844.60     27.39 o
  -2   6   0      137.93      137.51      4.27 o
  -1   6   0        7.07       10.47      1.56 o
   0   6   0     1551.72     1583.17     29.09 o
  -3   7   0      202.31      195.71      5.87 o
  -2   7   0      443.03      436.38      9.98 o
  -1   2   1      871.32      982.84      5.06 o
  -1   3   1       31.37       31.83      0.64 o
  -2   4   1      207.34      197.69      3.10 o
  -1   4   1        7.12        7.21      0.55 o
  -2   5   1        8.15        9.54      0.84 o
  -1   5   1       68.44       72.43      1.76 o
  -3   6   1        0.86       11.50      1.85 o
  -2   6   1       13.68       12.75      1.19 o
  -1   6   1       19.25       19.34      1.37 o
  -3   7   1        0.18        4.48      1.38 o
  -2   7   1       26.60       24.24      1.94 o
  -1   7   1        3.97       -0.48      7.93 o
   0   0   2      270.30      279.35      7.73 o
   0   1   2       35.28       43.88      0.76 o
  -1   2   2      578.13      644.52      3.31 o
   0   2   2      181.83      195.83      1.97 o
  -1   3   2       74.52       75.46      0.93 o
   0   3   2      223.35      209.70      2.25 o
  -2   4   2       23.57       31.22      1.26 o
  -1   4   2       39.33       42.52      0.99 o
   0   4   2        0.51        5.12      1.02 o
  -2   5   2       52.98       53.46      1.44 o
  -1   5   2        1.16        3.97      0.81 o
   0   5   2      119.15      123.77      3.62 o
  -3   6   2       70.42       80.12      3.25 o
  -2   6   2       37.94       41.02      1.76 o
  -1   6   2        6.69        8.89      1.18 o
   0   6   2       51.20       47.38      2.96 o
  -3   7   2        0.49        6.53      1.65 o
  -2   7   2        0.22        3.63      2.31 o
  -1   7   2       21.25       12.29      8.93 o
  -1   2   3     2540.82     2737.48      8.93 o
  -1   3   3       85.67       91.49      1.16 o
  -2   4   3      558.76      517.62      4.59 o
  -1   4   3       27.38       30.11      0.85 o
  -2   5   3       40.05       38.56      1.35 o
  -1   5   3      255.62      248.82      3.19 o
  -3   6   3        0.26        6.84      1.63 o
  -2   6   3       39.66       38.03      1.78 o
  -1   6   3       50.21       50.40      1.94 o
  -3   7   3        4.34        8.22      1.44 o
  -2   7   3       64.72       66.35      4.03 o
   0   0   4       13.88       16.93      1.70 o
   0   1   4     4717.96     4621.12     13.25 o
  -1   2   4     2927.95     2991.71      9.95 o
   0   2   4     2257.05     2170.34     10.11 o
  -1   3   4     2061.21     2011.08      7.23 o
   0   3   4        3.23        4.95      0.67 o
  -2   4   4      540.45      543.45      4.92 o
  -1   4   4     1444.63     1428.70      5.55 o
   0   4   4     1679.69     1674.65      9.67 o
  -2   5   4      713.47      715.36      5.45 o
  -1   5   4      146.04      145.40      2.53 o
   0   5   4      285.24      296.16      5.79 o
  -3   6   4       22.20       22.76      2.03 o
  -2   6   4      407.36      420.04      5.35 o
  -1   6   4      429.73      442.08      5.61 o
   0   6   4       28.01       22.11      2.36 o
  -3   7   4      489.43      497.88      6.68 o
  -2   7   4       26.44       28.14      3.18 o
  -1   2   5      171.34      170.17      1.99 o
  -1   3   5        8.55       11.77      0.51 o
  -2   4   5       54.82       53.58      1.80 o
  -1   4   5        1.78        6.50      0.63 o
  -2   5   5        2.12        5.82      0.91 o
  -1   5   5       16.87       16.02      1.09 o
  -3   6   5        0.72        0.96      1.55 o
  -2   6   5        4.62        5.10      1.25 o
  -1   6   5        7.10        7.28      1.30 o
  -3   7   5        0.00        3.45      1.55 o
  -2   7   5        8.36        6.41      4.42 o
   0   0   6     5798.73     6198.75     43.51 o
   0   1   6      215.07      226.72      1.89 o
  -1   2   6      146.07      145.07      1.89 o
   0   2   6       17.15       16.40      0.81 o
  -1   3   6       41.63       39.45      0.98 o
   0   3   6      950.60      890.73      6.67 o
  -2   4   6      111.43      119.22      2.71 o
  -1   4   6      215.89      206.08      2.48 o
   0   4   6      167.04      152.65      3.15 o
  -2   5   6        0.13        3.44      0.86 o
  -1   5   6       66.17       72.90      1.90 o
   0   5   6       12.79       11.17      2.03 o
  -3   6   6      166.43      161.50      4.76 o
  -2   6   6       48.41       51.95      2.09 o
  -1   6   6        1.55        6.59      1.40 o
   0   6   6       83.10       82.00      4.59 o
  -3   7   6       90.93       84.35      4.14 o
  -2   7   6       26.57       24.57      5.74 o
  -1   2   7      646.19      640.26      4.48 o
  -1   3   7       27.64       33.31      0.92 o
  -2   4   7      229.09      222.23      4.01 o
  -1   4   7        8.19        7.93      0.75 o
  -2   5   7       10.77       11.41      0.98 o
  -1   5   7       95.46      100.77      2.21 o
  -3   6   7        0.76        4.51      1.57 o
  -2   6   7       18.97       18.77      1.48 o
  -1   6   7       26.50       26.59      1.67 o
  -3   7   7        0.47        8.41      2.56 o
   0   0   8     8113.66     7916.47    117.72 o
   0   1   8       94.46       96.54      1.55 o
  -1   2   8     7398.35     7229.97     22.09 o
   0   2   8      168.64      166.82      2.32 o
  -1   3   8      122.94      115.99      1.66 o
   0   3   8     3276.60     3219.58     15.54 o
  -2   4   8     3196.20     3120.16     17.65 o
  -1   4   8      133.68      130.27      2.19 o
   0   4   8       41.78       45.39      1.93 o
  -2   5   8      103.79      105.52      2.40 o
  -1   5   8     1623.02     1620.63      9.15 o
   0   5   8      178.06      175.46      4.76 o
  -3   6   8      912.85      922.65     11.50 o
  -2   6   8      106.88       95.98      2.83 o
  -1   6   8       39.14       42.58      2.07 o
   0   6   8      508.99      509.61     36.34 o
  -3   7   8       25.38       20.66      9.11 o
  -1   2   9      681.12      658.12      5.18 o
  -1   3   9       30.76       31.53      1.04 o
  -2   4   9      245.40      245.78      4.04 o
  -1   4   9       13.03       12.66      0.92 o
  -2   5   9       22.85       22.92      1.32 o
  -1   5   9      144.67      149.54      2.91 o
  -3   6   9        0.21        0.81      1.73 o
  -2   6   9       25.02       27.19      1.66 o
  -1   6   9       32.69       31.53      2.39 o
   0   0  10      518.37      504.67     11.66 o
   0   1  10        0.52        6.78      0.89 o
  -1   2  10      196.94      182.92      3.04 o
   0   2  10       36.88       35.90      1.45 o
  -1   3  10        7.64        9.48      0.79 o
   0   3  10      324.52      315.19      4.74 o
  -2   4  10       42.07       46.52      2.04 o
  -1   4  10        0.25        2.45      0.88 o
   0   4  10       29.56       36.11      2.08 o
  -2   5  10       22.55       22.07      1.38 o
  -1   5  10       12.40       11.11      1.22 o
   0   5  10       75.34       71.13      3.48 o
  -3   6  10      127.85      141.16      5.03 o
  -2   6  10       10.92       13.94      1.43 o
  -1   6  10        2.51        5.26      3.09 o
  -1   2  11        1.54        1.86      0.93 o
  -1   3  11        0.43        4.53      0.80 o
  -2   4  11        1.60        2.52      1.28 o
  -1   4  11        0.02        3.75      0.93 o
  -2   5  11        0.02        4.63      1.18 o
  -1   5  11        0.05        2.16      1.21 o
  -3   6  11        0.46        7.81      2.58 o
  -2   6  11        0.34        1.37      2.90 o
   0   0  12     2013.02     1916.62     26.40 o
   0   1  12     1361.28     1334.02      9.79 o
  -1   2  12       37.12       44.41      1.79 o
   0   2  12     1386.07     1370.19      9.80 o
  -1   3  12     1058.95     1050.89      6.92 o
   0   3  12      672.89      657.27      8.20 o
  -2   4  12        0.59        3.71      1.37 o
  -1   4  12      418.60      422.78      5.12 o
   0   4  12      369.83      380.80      7.14 o
  -2   5  12      625.81      617.73      7.12 o
  -1   5  12        1.79        4.46      1.28 o
   0   5  12      335.44      326.38     11.43 o
  -2   6  12      206.10      185.68     12.81 o
  -1   2  13      256.97      250.68      4.20 o
  -1   3  13       14.19       16.19      1.15 o
  -2   4  13      147.26      147.50      4.10 o
  -1   4  13        5.49        8.14      1.18 o
  -2   5  13        8.56        9.74      1.50 o
  -1   5  13       78.28       81.33      3.14 o
   0   0  14      167.95      171.95      9.53 o
   0   1  14       30.99       31.00      1.89 o
  -1   2  14       73.38       78.54      2.63 o
   0   2  14       36.84       36.06      1.95 o
  -1   3  14       26.53       28.00      1.42 o
   0   3  14       51.21       51.02      2.72 o
  -2   4  14       20.15       18.80      2.05 o
  -1   4  14       43.55       46.36      2.01 o
   0   4  14       10.96       15.10      2.18 o
  -2   5  14       16.81       16.91      3.69 o
  -1   5  14        5.69       -0.04      2.58 o
  -1   2  15      155.20      153.77      4.15 o
  -1   3  15        9.01       10.57      1.30 o
  -2   4  15       80.59       86.89      3.80 o
  -1   4  15        4.79        6.61      1.34 o
   0   0  16     1167.99     1129.72     33.83 o
   0   1  16       35.01       37.22      2.14 o
  -1   2  16     2778.82     2769.55     19.53 o
   0   2  16      105.55      104.39      4.01 o
  -1   3  16       64.22       65.09      2.30 o
   0   3  16      544.36      556.25      9.53 o
  -2   4  16     1492.45     1540.66     21.17 o
  -1   4  16       35.66       40.51      3.77 o
  -1   2  17        6.64       14.18      2.18 o
  -1   3  17        0.09        1.70      1.40 o
   0   0  18      255.28      266.14     17.48 o
   0   1  18        2.85        2.33      1.75 o
  -1   2  18        2.83        5.99      1.91 o
   0   2  18       10.53       16.88      3.05 o
  -1   3  18        5.62       15.70      5.80 o
  -1   2  19      118.14      128.31     18.31 o
 
