#
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag
#
data_bertp1
_shelx_title ' Bertp1 in Pnam P1= 1.412 GPa PADOVA'
_shelx_refln_list_code          4
_shelx_F_calc_maximum      485.91
_exptl_crystal_F_000       768.00
_reflns_d_resolution_high  0.7170
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x-1/2, -y-1/2, z'
 
_cell_length_a    11.2796
_cell_length_b    13.9181
_cell_length_c     3.7483
_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     1334.32     1303.14     65.96 o
   4   0   0      420.41      425.31     91.65 o
   6   0   0    12424.24    12299.13    219.94 o
   8   0   0     9321.07     8912.63    378.54 o
  10   0   0    13440.65    14856.23    640.49 o
  12   0   0     7762.30     6480.36   1784.86 o
  14   0   0      182.24      333.41    260.84 o
   2   1   0     1838.07     1736.96     73.09 o
   3   1   0    52842.66    55470.21   1194.99 o
   4   1   0      324.82      329.85     45.20 o
   5   1   0     2743.11     2671.54     97.35 o
   6   1   0      366.33      379.47     61.62 o
   7   1   0    21063.72    21670.66    628.41 o
   8   1   0     8172.58     8216.13    205.75 o
   9   1   0     1562.83     1446.31    106.14 o
  10   1   0     8783.20     7855.16    258.83 o
  11   1   0      108.83      203.58    140.97 o
  12   1   0      225.28      347.30    137.39 o
  13   1   0     2185.90     2185.83    255.86 o
  14   1   0      282.38      291.10    185.80 o
  15   1   0     3448.54     3186.81    528.56 o
   2   2   0      272.96      270.77     63.04 o
   3   2   0      636.36      691.26     56.52 o
   4   2   0      771.05      800.43     65.68 o
   5   2   0    50649.18    56207.96   2044.42 o
   6   2   0      336.17      390.18    133.73 o
   7   2   0    40767.55    43143.95    669.15 o
   8   2   0     8909.75     9175.90    581.20 o
   9   2   0        2.03      160.01     90.79 o
  10   2   0    11123.11    10042.04    381.09 o
  11   2   0     5936.43     5976.10    701.11 o
  12   2   0     1729.96     1544.79    218.46 o
  13   2   0      853.23     1148.57    204.41 o
  14   2   0     1678.72     1530.26    244.57 o
  15   2   0     8983.44    12363.38   1111.05 o
   4   3   0     2646.47     2843.09    191.09 o
   5   3   0     7967.77     7046.58    378.46 o
   6   3   0     1318.53     1465.65    154.25 o
   7   3   0     1412.82     1575.64    157.93 o
   8   3   0    22371.77    24163.55   1021.69 o
   9   3   0     1382.97     1363.64    196.25 o
  10   3   0     6803.89     6970.26    360.86 o
  11   3   0     1873.00     1926.20    489.78 o
  12   3   0     3404.27     3325.93    391.08 o
  13   3   0        3.99      330.58    250.20 o
  14   3   0      662.88      704.65    246.30 o
   5   4   0    66273.47    66471.49    859.05 o
   6   4   0     1171.16      994.83    168.17 o
   7   4   0      334.56      251.57    161.65 o
   8   4   0     2652.91     2276.16    245.05 o
   9   4   0     1242.48      946.49    180.38 o
  10   4   0     9472.95    10891.71    561.13 o
  11   4   0      498.19      676.88    432.74 o
  12   4   0     2707.15     2754.05    412.21 o
  13   4   0      355.86      220.27    430.94 o
  14   4   0     4471.43     4108.94    465.88 o
   7   5   0       13.80       74.22    190.92 o
   8   5   0      525.29      376.05    201.25 o
  10   5   0     1276.79     1063.89    361.68 o
  11   5   0       31.39      107.78    290.19 o
  12   5   0      534.02      390.76    387.19 o
  13   5   0     7841.52     9636.39    754.39 o
  14   5   0        2.32      453.77    532.97 o
   2   0   1       52.64      131.11     20.11 o
   4   0   1    10246.15    10663.35    170.53 o
   6   0   1    52356.93    54618.13   1280.54 o
   8   0   1       41.95      314.42     98.33 o
  10   0   1     4041.48     4003.13    195.56 o
  12   0   1    21742.53    23108.39    571.52 o
  14   0   1     1024.17      840.63    231.57 o
   0   1   1       18.58       68.06     24.33 o
   1   1   1     8708.33     8285.45    164.88 o
   2   1   1    15023.58    14877.81    260.74 o
   3   1   1    55159.66    58481.84   1188.43 o
   4   1   1    19893.15    19868.56    516.04 o
   5   1   1       96.24      114.99     17.20 o
   6   1   1      610.01      674.46     43.00 o
   7   1   1     9228.49     9238.31    186.43 o
   8   1   1      886.93      837.11    103.50 o
   9   1   1    23031.22    23645.22    506.58 o
  10   1   1      665.81      558.93    106.51 o
  11   1   1      586.46      749.80    120.49 o
  12   1   1     6873.37     6508.28    236.73 o
  13   1   1     1955.33     1798.69    145.75 o
  14   1   1     2798.54     2914.29    213.16 o
  15   1   1       39.46      344.56    239.57 o
   1   2   1    38172.32    38491.97   2313.78 o
   2   2   1    40494.04    38189.46   1787.64 o
   3   2   1     7775.37     7690.98    249.12 o
   4   2   1    16519.79    15410.97    357.91 o
   5   2   1    10741.60    11074.04    349.74 o
   7   2   1     8391.04     8095.56    212.17 o
   8   2   1        3.09      155.22     65.63 o
   9   2   1     5064.12     5084.06    191.20 o
  10   2   1       52.80      258.59     89.79 o
  11   2   1     5054.40     5049.18    274.91 o
  12   2   1     1384.56     1286.90    104.72 o
  13   2   1     3307.59     2875.94    210.85 o
  14   2   1        4.62      289.00    171.47 o
  15   2   1      550.40      264.67    407.47 o
   4   3   1    34710.56    44698.01   6475.91 o
   5   3   1    32479.39    32098.15   1244.64 o
   6   3   1     8738.95     8567.50    354.38 o
   7   3   1       57.58      259.45     65.99 o
   8   3   1     7612.74     7445.54    376.40 o
   9   3   1      257.45      315.18     80.77 o
  10   3   1      745.13      578.32    130.39 o
  11   3   1      523.29      443.62    147.73 o
  12   3   1     2426.70     2239.44    433.19 o
  13   3   1      382.82      320.92    198.00 o
  14   3   1     8578.82     8749.78    351.24 o
   6   4   1    14048.30    14329.56   1241.60 o
   7   4   1    11466.88    12300.47    425.89 o
   8   4   1     2434.82     2931.01    287.11 o
   9   4   1      232.26      327.60    107.70 o
  10   4   1     2815.21     3243.86    961.30 o
  11   4   1     7395.24     8222.80    793.89 o
  12   4   1       78.46      242.83    237.89 o
  13   4   1     3815.08     3590.49    423.93 o
  14   4   1      333.53      420.25    304.88 o
   8   5   1    10974.62    12290.06    567.35 o
  10   5   1    13161.32    13535.28    463.98 o
  11   5   1      458.99      341.38    240.68 o
  12   5   1     1236.44     1282.19    247.93 o
  13   5   1     1412.88     1153.20    420.39 o
  14   5   1     1750.92     1235.23    278.44 o
   0   0   2   236104.08   216944.08   1365.14 o
   2   0   2     1020.44     7379.75   2986.77 o
   4   0   2      251.18      390.94     55.87 o
   6   0   2     7548.67     7546.81    137.97 o
   8   0   2     6202.29     6152.77    346.57 o
  10   0   2     9710.59    10353.03    623.60 o
  12   0   2     5968.39     6293.59    316.99 o
  14   0   2      159.16      306.73    262.42 o
   1   1   2       33.41      104.20     18.65 o
   2   1   2     1311.88     1342.96     46.08 o
   3   1   2    29833.27    30626.21    429.94 o
   4   1   2      350.30      336.85     32.53 o
   5   1   2     1762.27     1854.87     49.62 o
   6   1   2      328.69      314.85     36.59 o
   7   1   2    13828.41    13983.22    285.11 o
   8   1   2     5650.49     5668.76    226.36 o
   9   1   2     1048.86     1041.98     98.22 o
  10   1   2     6141.98     6086.05    215.05 o
  11   1   2       90.85      284.95    106.95 o
  12   1   2      142.91      285.45    108.22 o
  13   1   2     1743.61     1463.36    142.04 o
  14   1   2      223.35      342.09    195.46 o
   0   2   2     5187.23     4990.81    206.45 o
   1   2   2      179.66      192.61     33.61 o
   2   2   2      159.53      156.69     34.66 o
   3   2   2      482.08      295.38     55.32 o
   4   2   2      542.07      546.30     39.96 o
   5   2   2    31648.89    32160.74    989.54 o
   6   2   2      237.85      219.30     36.52 o
   7   2   2    26653.46    26419.95    976.92 o
   8   2   2     5933.88     6048.42    371.92 o
   9   2   2       12.84      195.54     77.57 o
  10   2   2     7921.27     7718.15    338.89 o
  11   2   2     4363.00     4080.76    296.65 o
  12   2   2     1277.97     1311.49    171.08 o
  13   2   2      630.32      468.23    153.17 o
  14   2   2     1261.45     1401.91    345.04 o
   1   3   2     6457.22     6678.93    333.29 o
   2   3   2    19437.04    19115.40   1143.28 o
   3   3   2     5010.98     4997.09    254.27 o
   4   3   2     1695.48     1549.96     96.04 o
   5   3   2     4372.20     4071.01    268.35 o
   6   3   2      731.10      733.01     66.24 o
   7   3   2      901.17      897.83     96.18 o
   8   3   2    15387.20    15282.57    675.39 o
   9   3   2     1074.28      944.40    113.83 o
  10   3   2     4955.55     4270.99    416.35 o
  11   3   2     1309.37     1103.30    174.70 o
  12   3   2     2505.38     2252.84    283.03 o
  13   3   2        0.45      288.82    178.52 o
  14   3   2      483.24      455.72    285.18 o
   0   4   2    17038.55    12582.16   3642.94 o
   1   4   2    14965.11    11907.73   2082.96 o
   2   4   2    23497.66    13685.60   8448.76 o
   6   4   2      710.80      515.53    211.99 o
   7   4   2      161.23      203.70     92.26 o
   8   4   2     1763.90     2045.39    291.16 o
   9   4   2      881.93     1289.32    332.40 o
  10   4   2     7063.20     6809.40   1407.17 o
  11   4   2      368.36      250.80    217.81 o
  12   4   2     2107.05     1779.96    461.17 o
  13   4   2      279.96      531.79    269.10 o
  14   4   2     3509.21     4439.75    477.61 o
   8   5   2      312.74      230.57    184.13 o
   2   0   3        2.35      102.85     61.65 o
   4   0   3     5074.54     5209.92    134.37 o
   6   0   3    23390.46    23782.69    539.61 o
   8   0   3       46.27      463.90    274.04 o
  10   0   3     1904.22     1807.94    319.81 o
  12   0   3    12153.04    11837.26    559.85 o
   0   1   3       10.57      196.23     61.27 o
   1   1   3     3483.00     3732.21     99.05 o
   2   1   3     5605.65     5349.92    116.01 o
   3   1   3    20440.73    21212.33    284.35 o
   4   1   3     8020.91     7758.62    141.49 o
   5   1   3       61.20      214.31     59.99 o
   6   1   3      170.07      216.56     56.34 o
   7   1   3     4897.18     4767.31    164.77 o
   8   1   3      597.90      607.02    176.15 o
   9   1   3    11749.98    12193.80    362.79 o
  10   1   3      354.76      432.35    186.62 o
  11   1   3      286.59      583.55    223.96 o
  12   1   3     3976.12     3417.32    321.80 o
   1   2   3    15237.88    14691.18    377.29 o
   2   2   3    13610.70    13475.69    341.93 o
   3   2   3     2206.86     2225.52     84.66 o
   4   2   3     6510.83     5834.11    179.87 o
   5   2   3     4347.64     4510.52    134.28 o
   7   2   3     3968.73     3901.89    269.21 o
   8   2   3        9.42      223.57    179.98 o
   9   2   3     2589.50     1859.03    422.64 o
  10   2   3       22.28     5301.21   2604.26 o
  11   2   3     3097.87     3022.95    302.43 o
  12   2   3      803.05      854.47    255.72 o
   0   3   3        2.55     4779.87   1770.75 o
   1   3   3       29.80      198.46     56.84 o
   2   3   3    20989.93    21775.26    653.01 o
   3   3   3     1301.42     1098.23     72.72 o
   4   3   3    14694.56    15166.30    449.29 o
   5   3   3    14031.20    14638.38    586.00 o
   6   3   3     3962.81     4002.62    274.02 o
   7   3   3        1.08      167.19    167.61 o
   8   3   3     3780.73     2923.85    262.35 o
   9   3   3      112.28     6226.16   2614.56 o
  10   3   3      491.51      450.72    261.09 o
  11   3   3      317.97      364.07    254.76 o
  12   3   3     1507.39     1336.08    491.24 o
   1   4   3     6260.32     5843.51    323.14 o
   2   4   3     1229.07     1095.62    131.04 o
   3   4   3      435.37     9020.44   2875.28 o
   4   4   3     2197.70     1834.10    132.09 o
   5   4   3     4032.33     3476.20    368.80 o
   6   4   3     6695.54     6753.74    418.85 o
   5   5   3     2745.97     3021.33    270.68 o
   0   0   4    72239.45    79130.23   1803.46 o
   2   0   4      549.52      472.83    129.95 o
   4   0   4       25.44      222.51    136.98 o
   6   0   4     2435.35     2379.91    180.69 o
   8   0   4     2395.39     2383.16    416.90 o
  10   0   4     4465.78     3876.83    840.42 o
   1   1   4       60.09      332.52    113.74 o
   2   1   4      602.59      563.17    108.23 o
   3   1   4     9407.43     9379.48    195.02 o
   4   1   4       69.67      225.33     86.23 o
   5   1   4      772.99      796.48    105.92 o
   6   1   4      243.71      308.85     91.81 o
   7   1   4     5302.17     5792.76    205.27 o
   8   1   4     2404.70     2145.13    311.93 o
   9   1   4      349.88      376.51    270.23 o
  10   1   4     2583.99     2199.93    370.53 o
   0   2   4     1797.56     1221.08    174.02 o
   1   2   4       31.96      324.92    119.65 o
   3   2   4      267.26      396.98    107.02 o
   4   2   4      150.02      238.95    116.34 o
   5   2   4    12015.89    12411.66    506.00 o
   6   2   4       91.04      326.61    115.24 o
   7   2   4    10351.45    10833.98    468.88 o
   8   2   4     2253.00     2656.29    510.05 o
   9   2   4       35.09      473.39    319.74 o
  10   2   4     3362.39     3358.95    897.55 o
   1   3   4     2387.39     2848.68    178.78 o
   2   3   4     6298.70     7005.21    237.30 o
   3   3   4     1492.64     1419.12    140.56 o
   4   3   4      766.19      589.90    134.65 o
   5   3   4     1316.01     1369.97    165.11 o
   6   3   4      190.53      266.95    138.20 o
   7   3   4      323.54      419.73    320.92 o
   8   3   4     6516.47     6529.96   1250.20 o
   9   3   4      534.02      752.59    506.78 o
   0   4   4     5502.62     5459.77    438.81 o
   1   4   4     4323.29     4160.82    332.76 o
   2   4   4     8914.66     9370.05    602.54 o
   3   4   4      676.44      665.79    176.18 o
   4   4   4      245.63      364.50    245.55 o
   5   4   4    14578.24    11603.65   7159.21 o
   9   4   4      353.33     1098.06    864.41 o
   2   0   5        2.15      386.72    241.34 o
   0   1   5       64.60      426.58    261.96 o
   1   1   5     1071.98     1141.14    223.95 o
   2   1   5     1641.09     1619.62    265.86 o
   3   1   5     6240.42     7130.14    736.15 o
   1   2   5     4784.82     4582.81    275.28 o
   2   2   5     3777.39     4089.02    610.07 o
   3   2   5      396.38     1051.45    676.25 o