#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite room pressure'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       92.03

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.7110



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    11.1150

_cell_length_b     8.2420

_cell_length_c     5.5380

_cell_angle_alpha  90.000

_cell_angle_beta  100.820

_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

   6   0   0         23.28         15.53         1.31 o

   8   0   0       1849.60       1813.22        14.37 o

   5   1   0       1903.30       1936.81        13.31 o

   6   1   0       1476.90       1504.65        12.35 o

   7   1   0        113.18        127.26         2.47 o

   8   1   0        629.81        579.95         8.43 o

   9   1   0          5.90          8.11         1.77 <

  10   1   0         72.50         75.58         3.65 o

   5   2   0         13.38         14.30         0.90 o

   6   2   0       1458.59       1492.92         8.40 o

   7   2   0        331.60        340.45         4.92 o

   8   2   0        113.54        117.05         2.92 o

   9   2   0          0.19         -0.06         1.02 <

  10   2   0        271.43        249.85         6.70 o

  11   2   0         18.91         18.90         2.59 o

   2   3   0         13.37          6.27         1.10 o

   3   3   0       1009.96       1096.78        21.89 o

   4   3   0       1372.62       1501.77        12.93 o

   5   3   0        284.36        305.18         3.82 o

   6   3   0       2414.66       2509.77        12.12 o

   7   3   0       3566.87       3734.90        15.86 o

   8   3   0       1305.02       1347.76         8.06 o

   9   3   0        121.07        123.55         3.30 o

  10   3   0       1007.01        943.32        13.85 o

  11   3   0        100.43         97.75         4.71 o

  12   3   0         65.81         57.29         4.06 o

   0   4   0       1260.66       1192.99        10.56 o

   1   4   0       5917.70       5645.62        18.33 o

   2   4   0        181.13        209.24         3.18 o

   3   4   0        730.23        702.81         5.52 o

   4   4   0        214.94        238.22         5.76 o

   5   4   0       3854.37       3926.80        12.34 o

   6   4   0        479.83        504.99         5.59 o

   7   4   0        175.72        181.28         7.24 o

   8   4   0        679.32        709.70         7.26 o

   9   4   0       1845.49       1855.73        20.10 o

  10   4   0          3.66          3.87         2.14 <

  11   4   0         16.93         15.76         2.60 o

  12   4   0         19.10         17.83         2.89 o

  13   4   0        380.91        380.21        10.36 o

   1   5   0        258.64        262.34         4.23 o

   2   5   0        270.95        268.94         3.92 o

   3   5   0        689.88        719.62         5.31 o

   4   5   0         60.44         58.66         1.57 o

   5   5   0        212.17        190.66         2.81 o

   6   5   0          0.36          0.89         0.98 <

   7   5   0        412.69        420.41        10.73 o

   8   5   0         41.17         36.70         2.90 o

   9   5   0         17.37         18.33         1.79 o

  10   5   0         70.22         70.12         4.60 o

  11   5   0        538.72        530.22        11.90 o

  12   5   0         37.94         36.41         3.72 o

  13   5   0        157.20        146.88         6.91 o

   0   6   0         46.11         43.81         2.74 o

   1   6   0        713.03        718.68         7.06 o

   2   6   0        305.06        296.66         4.58 o

   3   6   0        598.76        586.25        11.34 o

   4   6   0        183.40        174.89         3.32 o

   5   6   0         28.74         22.40         1.57 o

   6   6   0        220.80        222.54         4.38 o

   7   6   0        327.46        325.31         5.42 o

   8   6   0          3.81          7.34         2.03 <

   9   6   0         44.51         48.53         3.43 o

  10   6   0         83.73         81.56         5.19 o

  11   6   0          6.84          3.94         2.72 <

  12   6   0          1.98         -1.51         3.10 <

  13   6   0        154.21        153.94         7.44 o

   1   7   0       1595.55       1523.31        11.48 o

   2   7   0        217.41        222.11         4.37 o

   3   7   0        279.90        286.02         8.09 o

   4   7   0        212.36        207.59         7.36 o

   5   7   0         97.08         86.69         2.99 o

   6   7   0         92.72         96.12         3.22 o

   7   7   0       1125.24       1140.66        15.98 o

   8   7   0         86.64         99.27         5.05 o

   9   7   0          3.81          6.37         2.33 <

  10   7   0         81.22         82.31         5.24 o

  11   7   0        167.66        170.73         7.69 o

  12   7   0         31.14         32.10         3.66 o

   0   8   0        367.12        366.70         8.51 o

   1   8   0        679.16        650.59         8.06 o

   2   8   0         84.29         86.44         3.97 o

   3   8   0        206.44        195.80         4.49 o

   4   8   0       1271.53       1288.07        11.44 o

   5   8   0         10.37         12.76         2.56 <

   6   8   0         15.89         17.11         2.59 o

   7   8   0         15.97         13.19         2.66 <

   8   8   0         50.91         47.73         3.99 o

   9   8   0         35.13         35.62         3.72 o

  10   8   0        153.07        160.89         5.12 o

  11   8   0        126.19        130.06         7.12 o

   1   9   0         71.17         75.47         3.19 o

   2   9   0          0.15          2.26         1.59 <

   3   9   0        113.94        117.64         3.83 o

   4   9   0          9.90         10.40         2.94 <

   5   9   0         12.83          6.38         2.33 <

   6   9   0         47.35         44.62         4.06 o

   7   9   0         50.98         55.52         4.41 o

   8   9   0          0.05         -1.84         2.84 <

   9   9   0         91.04         92.88         6.18 o

   0  10   0        220.88        222.56         7.82 o

   1  10   0         76.25         69.50         3.33 o

   2  10   0         47.17         43.58         2.70 o

   3  10   0          5.47          4.83         1.91 <

   4  10   0         35.96         38.22         4.12 o

   5  10   0         53.66         56.05         4.59 o

   6  10   0         22.01         27.18         3.36 o

   7  10   0         24.17         26.66         3.60 o

   1  11   0          7.44         10.75         2.28 <

   2  11   0        191.77        192.24         5.60 o

   3  11   0         40.59         40.47         4.23 o

   4  11   0        140.98        135.70         6.96 o

 -10   0   1         15.15         11.69         1.99 o

  -8   0   1        911.76        933.94        11.00 o

  -6   0   1       1006.14       1055.01        10.26 o

   6   0   1        191.93        203.93         4.27 o

 -11   1   1        199.42        212.30         6.46 o

 -10   1   1         43.36         32.73         2.68 o

  -9   1   1        189.69        193.59         3.75 o

  -8   1   1       1147.34       1108.95        11.21 o

  -7   1   1        180.82        185.26         3.23 o

  -6   1   1       1883.17       1958.23        12.49 o

  -5   1   1        473.79        471.49         4.45 o

  -4   1   1          5.08         11.13         1.29 o

   4   1   1        102.40        102.03         2.83 o

   5   1   1        592.43        618.17         7.27 o

   6   1   1        963.37        973.75         9.72 o

   7   1   1        532.40        533.40         7.42 o

   8   1   1         14.43         16.14         1.29 o

  10   1   1        746.77        736.51        12.31 o

  11   1   1         31.59         29.98         2.94 o

  12   1   1          6.20          7.79         2.31 <

 -12   2   1         91.64         92.26         4.89 o

 -11   2   1         15.81         15.02         2.47 o

 -10   2   1        257.76        242.05         6.80 o

  -9   2   1        726.79        730.79        11.10 o

  -8   2   1        172.97        179.95         3.43 o

  -7   2   1        192.25        188.01         4.76 o

  -6   2   1       4310.97       4050.50        44.32 o

  -5   2   1       3396.20       3426.81        52.43 o

  -4   2   1        212.34        234.68         4.52 o

  -3   2   1        575.52        584.08         6.65 o

   3   2   1       1107.70       1025.35         6.63 o

   4   2   1        724.24        709.01        16.56 o

   5   2   1        728.31        752.28         6.31 o

   6   2   1          9.42         10.80         1.09 o

   7   2   1        482.41        491.84         6.50 o

   8   2   1       3408.47       3339.69        50.98 o

   9   2   1        729.75        715.31         7.97 o

  10   2   1         72.65         69.75         4.06 o

  11   2   1         40.46         44.82         3.45 o

  12   2   1        144.65        160.87         6.49 o

 -13   3   1          0.56         -0.31         2.65 <

 -12   3   1         90.78         89.18         4.81 o

 -11   3   1        764.76        797.37        13.41 o

 -10   3   1        228.45        215.56         6.75 o

  -9   3   1        518.22        517.68         9.74 o

  -8   3   1        618.83        566.09         9.65 o

  -7   3   1        191.36        202.93         4.89 o

  -6   3   1        249.87        222.82         3.55 o

  -5   3   1        372.71        355.12         4.28 o

  -4   3   1        581.51        639.69         9.91 o

  -3   3   1         35.33         24.55         1.87 o

  -2   3   1        745.18        794.77         7.88 o

  -1   3   1        141.62        165.78         3.54 o

   0   3   1        436.05        520.29         3.63 o

   1   3   1         44.91         62.95         3.92 o

   2   3   1       2873.59       3067.52        12.12 o

   3   3   1       3617.30       3863.95        11.87 o

   4   3   1        243.38        278.83         3.46 o

   5   3   1       1938.54       1957.93        11.21 o

   6   3   1        788.88        781.58        10.60 o

   7   3   1          4.86          6.41         1.11 o

   8   3   1        169.40        168.09         3.74 o

   9   3   1        290.97        284.28         4.99 o

  10   3   1         34.29         35.77         2.43 o

  11   3   1        114.90        115.90         5.35 o

 -14   4   1         46.05         47.48         4.48 o

 -13   4   1        163.13        165.16         7.12 o

 -12   4   1        175.21        175.95         6.95 o

 -11   4   1         20.57         24.47         2.79 o

 -10   4   1        598.43        577.01        11.25 o

  -9   4   1        196.82        185.41         6.21 o

  -8   4   1         43.51         45.35         2.07 o

  -7   4   1         76.37         77.94         2.77 o

  -6   4   1        140.78        139.42         3.13 o

  -5   4   1          9.86          9.59         0.81 o

  -4   4   1         28.11         18.07         1.08 o

  -3   4   1        151.13        142.71         2.48 o

  -2   4   1        923.53        861.00        10.41 o

  -1   4   1        110.87        128.72         2.46 o

   0   4   1         85.46         84.27         1.71 o

   1   4   1        452.25        508.73         4.14 o

   2   4   1        423.24        463.09         4.02 o

   3   4   1        149.55        153.31         3.47 o

   4   4   1        381.95        402.43         3.96 o

   5   4   1          0.19          2.39         0.73 <

   6   4   1       1004.33       1029.94         8.86 o

   7   4   1        132.80        132.61         3.37 o

   8   4   1        177.51        176.64         4.06 o

   9   4   1         32.51         34.68         2.32 o

  10   4   1          4.91          6.31         2.27 <

  11   4   1         37.45         37.56         3.52 o

 -14   5   1          0.95         -1.16         3.46 <

 -13   5   1        473.21        465.04        12.24 o

 -12   5   1         66.77         65.31         4.87 o

 -11   5   1         52.26         50.45         4.01 o

 -10   5   1          0.25          1.17         2.20 <

  -9   5   1        460.32        466.94        10.26 o

  -8   5   1        693.72        668.16         7.86 o

  -7   5   1       1174.19       1181.48        10.15 o

  -6   5   1         75.55         74.66         2.61 o

  -5   5   1        292.26        308.25         4.30 o

  -4   5   1        141.25        142.55         2.82 o

  -3   5   1         85.12         89.43         2.31 o

  -2   5   1        204.69        222.68         3.58 o

  -1   5   1        685.05        692.60        12.53 o

   0   5   1        404.63        402.40         7.94 o

   1   5   1       4474.78       4463.09        32.33 o

   2   5   1        176.85        181.11         2.94 o

   3   5   1        535.68        591.11         5.15 o

   4   5   1        130.45        127.01         2.92 o

   5   5   1       1111.01       1131.63         7.50 o

   6   5   1        127.28        128.04         5.01 o

   7   5   1        738.68        763.26         8.40 o

   8   5   1        239.39        232.47         4.83 o

   9   5   1       1051.97       1076.47        10.70 o

  10   5   1        104.98        103.45         5.22 o

  11   5   1         24.09         24.97         3.33 o

  12   5   1         33.17         35.25         4.10 o

 -13   6   1         10.02         12.61         3.47 <

 -12   6   1         15.02         14.75         2.99 <

 -11   6   1        141.06        129.79         6.39 o

 -10   6   1        243.48        251.27         8.28 o

  -9   6   1        192.87        185.62         4.59 o

  -8   6   1         41.54         37.47         4.75 o

  -7   6   1        125.09        127.68         6.61 o

  -6   6   1         48.32         44.91         3.57 o

  -5   6   1       2126.29       2065.76        19.03 o

  -4   6   1        483.09        472.15         5.65 o

  -3   6   1        222.74        219.29         6.42 o

  -2   6   1         28.75         30.50         1.67 o

  -1   6   1       4506.43       4351.95        19.06 o

   0   6   1         28.36         28.49         1.68 o

   1   6   1         59.19         49.32         2.13 o

   2   6   1         60.48         57.86         2.39 o

   3   6   1       1056.53       1062.28         7.71 o

   4   6   1       1128.88       1151.98        10.50 o

   5   6   1          3.52          6.05         1.10 o

   6   6   1         15.79         18.19         1.66 o

   7   6   1        254.65        250.99         5.17 o

   8   6   1          0.59         -1.38         1.74 <

   9   6   1        699.72        727.33         9.20 o

  10   6   1          5.17          4.15         2.49 <

  11   6   1          6.11          3.20         2.94 <

  12   6   1        152.68        147.96         7.27 o

 -12   7   1         77.99         73.54         5.31 o

 -11   7   1         16.78         16.09         3.03 o

 -10   7   1         81.90         86.19         5.38 o

  -9   7   1        237.37        246.45         5.67 o

  -8   7   1          0.91          1.49         1.57 <

  -7   7   1          6.76          5.93         1.53 <

  -6   7   1          0.53          0.34         1.86 <

  -5   7   1        255.75        248.05         7.07 o

  -4   7   1         29.01         27.23         2.80 o

  -3   7   1        380.52        366.02         5.53 o

  -2   7   1         67.89         67.03         2.55 o

  -1   7   1        302.67        296.94         5.07 o

   0   7   1        273.78        262.10         4.81 o

   1   7   1        157.42        149.60         3.71 o

   2   7   1          6.54          6.01         1.44 <

   3   7   1         26.66         31.19         1.89 o

   4   7   1          0.88          0.75         1.49 <

   5   7   1        188.81        184.50         3.55 o

   6   7   1         55.91         55.74         2.68 o

   7   7   1         50.18         46.78         2.56 o

   8   7   1         12.95         12.51         1.79 o

   9   7   1          1.11          2.72         2.43 <

  10   7   1         19.65         18.07         2.93 o

  11   7   1        121.28        122.92         6.80 o

 -11   8   1         23.81         17.59         3.22 o

 -10   8   1         16.50         13.63         3.33 <

  -9   8   1        149.43        147.80         4.74 o

  -8   8   1        229.23        239.19         5.81 o

  -7   8   1          2.96          5.17         1.72 <

  -6   8   1         62.50         61.95         3.06 o

  -5   8   1        649.24        637.99        12.06 o

  -4   8   1          7.09          5.47         2.14 <

  -3   8   1         85.77         86.07         3.05 o

  -2   8   1        109.53        105.67         6.59 o

  -1   8   1        949.79        920.27         9.63 o

   0   8   1         14.75         14.87         1.73 o

   1   8   1        205.51        199.53         4.59 o

   2   8   1         31.58         32.04         2.19 o

   3   8   1        107.85        107.17         5.65 o

   4   8   1         59.18         56.60         2.24 o

   5   8   1        141.27        125.42         4.06 o

   6   8   1        129.38        132.12         4.20 o

   7   8   1        121.38        127.40         4.24 o

   8   8   1         19.84         19.52         2.14 o

   9   8   1        165.99        174.69         7.45 o

  10   8   1         29.24         33.48         3.75 o

  -9   9   1        188.19        206.42         5.90 o

  -8   9   1        321.57        327.94         7.18 o

  -7   9   1        331.80        331.33         7.03 o

  -6   9   1          1.04         -0.84         1.86 <

  -5   9   1        153.31        165.58         6.80 o

  -4   9   1        510.66        513.67        11.59 o

  -3   9   1          0.66         -0.24         1.59 <

  -2   9   1        140.83        141.55         4.13 o

  -1   9   1          0.12         -0.61         1.99 <

   0   9   1        122.34        122.56         4.09 o

   1   9   1        721.58        726.64         9.31 o

   2   9   1        411.73        396.08         6.92 o

   3   9   1          1.52          0.13         1.75 <

   4   9   1         44.35         41.07         2.52 o

   5   9   1        149.51        160.93         6.86 o

   6   9   1        512.58        504.85        12.11 o

   7   9   1         77.18         84.27         3.74 o

   8   9   1          4.74          7.45         3.01 <

   9   9   1        435.85        454.41        12.26 o

  -7  10   1        122.89        124.52         4.74 o

  -6  10   1        239.98        246.16         6.38 o

  -5  10   1          0.62          3.30         2.88 <

  -4  10   1        131.16        132.52         6.55 o

  -3  10   1         94.04         92.10         5.55 o

  -2  10   1        659.67        659.28        12.01 o

  -1  10   1          9.99          8.06         1.94 <

   0  10   1         13.50         14.81         2.12 o

   1  10   1          4.41          4.59         1.91 <

   2  10   1         44.10         42.71         2.86 o

   3  10   1          3.70          5.85         2.01 <

   4  10   1        366.38        368.54         8.65 o

   5  10   1          0.33          3.39         3.02 <

   6  10   1         44.33         42.09         4.45 o

   7  10   1         95.59         99.85         6.22 o

  -4  11   1         11.68         11.13         3.26 <

  -3  11   1         11.30         11.65         3.36 <

  -2  11   1          2.30          4.06         2.37 <

  -1  11   1         75.33         70.81         3.60 o

   0  11   1          0.22          2.63         2.63 <

   1  11   1         18.59         19.99         2.45 o

   2  11   1         62.00         65.86         3.50 o

   3  11   1        162.56        167.16         5.34 o

   4  11   1         38.99         46.10         4.80 o

 -12   0   2        307.85        310.72         8.33 o

 -10   0   2         14.17         14.63         2.08 o

  -8   0   2        770.11        729.65        10.45 o

  -6   0   2       8470.09       7840.50        36.59 o

  -4   0   2       4822.35       4548.77        23.91 o

   8   0   2       3526.67       3161.97        22.84 o

  14   0   2        218.33        215.96         8.94 o

 -13   1   2         24.22         27.26         3.26 o

 -12   1   2          1.00          0.49         2.23 <

 -11   1   2        284.98        277.78         6.00 o

 -10   1   2         93.99         90.97         3.09 o

  -9   1   2        974.55        992.71         9.65 o

  -8   1   2         28.60         34.98         1.82 o

  -7   1   2          0.07          1.22         0.88 <

  -6   1   2        187.69        199.62         3.51 o

  -5   1   2         10.03         11.02         1.40 o

  -4   1   2         87.56         84.79         2.14 o

  -3   1   2        141.51        122.75         5.76 o

   1   1   2        351.04        383.25         5.54 o

   2   1   2         10.85          8.43         1.19 o

   3   1   2        280.18        291.35         8.42 o

   4   1   2          6.07         14.51         1.17 o

   5   1   2        484.08        461.96        12.61 o

   6   1   2        144.05        154.65         3.43 o

   7   1   2        438.65        424.80        11.90 o

   8   1   2        127.28        127.50         3.42 o

   9   1   2         43.71         39.07         3.34 o

  10   1   2        215.20        204.64         7.21 o

  11   1   2          3.68          1.94         2.24 <

  12   1   2          5.06          4.08         2.63 <

  13   1   2        236.93        253.52         9.09 o

  14   1   2         63.35         66.46         5.35 o

 -14   2   2         75.23         78.70         5.13 o

 -13   2   2        128.16        128.49         6.17 o

 -12   2   2         48.12         48.73         3.93 o

 -11   2   2          1.21         -1.21         2.09 <

 -10   2   2        189.75        201.97         6.61 o

  -9   2   2         76.89         85.31         2.87 o

  -8   2   2        347.10        336.74         5.16 o

  -7   2   2        108.45        112.87         2.90 o

  -6   2   2         11.43         10.22         0.74 o

  -5   2   2        255.36        260.80         9.54 o

  -4   2   2        844.49        950.67         6.43 o

  -3   2   2        302.35        353.62         3.79 o

  -2   2   2         39.99         60.08         2.37 o

  -1   2   2       2326.15       2544.19        15.09 o

   0   2   2        799.70        850.55         7.49 o

   1   2   2       1357.43       1508.63        20.24 o

   2   2   2        934.32        982.59         7.17 o

   3   2   2        456.59        465.48         8.14 o

   4   2   2         68.07         75.21         3.73 o

   5   2   2        221.96        228.52        10.47 o

   6   2   2        310.57        309.84         7.77 o

   7   2   2          0.56          0.25         1.05 <

   8   2   2         20.93         21.40         1.71 o

   9   2   2          3.13          3.34         1.35 <

  10   2   2          8.84         12.96         2.42 o

  11   2   2          8.03          6.08         2.45 <

  12   2   2         43.79         39.86         4.07 o

  13   2   2         31.25         29.82         3.64 o

 -15   3   2          0.01          0.64         3.62 <

 -14   3   2        459.23        477.27        12.29 o

 -13   3   2        177.13        180.00         7.48 o

 -12   3   2        185.13        208.27         7.54 o

 -11   3   2        228.22        219.70         7.37 o

 -10   3   2        654.10        610.50        11.64 o

  -9   3   2         11.75         15.02         2.36 o

  -8   3   2        290.12        294.89         7.33 o

  -7   3   2          0.97          1.32         1.57 <

  -6   3   2          1.73          1.74         0.83 <

  -5   3   2        226.01        224.70         8.94 o

  -4   3   2         80.37         75.32         3.12 o

  -3   3   2        464.01        475.48         6.88 o

  -2   3   2        132.08        119.30         2.05 o

  -1   3   2        163.04        196.20         3.42 o

   0   3   2       4273.94       4394.37        21.34 o

   1   3   2       2471.91       2526.30        12.74 o

   2   3   2        888.88        921.32        10.88 o

   3   3   2        217.99        201.56         3.56 o

   4   3   2       2305.69       2339.03        43.73 o

   5   3   2         56.27         55.94         2.19 o

   6   3   2        113.95        113.49         4.30 o

   7   3   2          8.19          8.83         2.22 <

   8   3   2       1390.94       1328.76        11.44 o

   9   3   2        208.54        209.24         7.29 o

  10   3   2         28.75         25.12         2.92 o

  11   3   2         20.28         19.28         2.99 o

  12   3   2         39.23         41.90         4.14 o

  13   3   2         26.13         26.71         3.45 o

 -14   4   2        162.27        152.56         7.35 o

 -13   4   2         23.63         21.24         3.42 o

 -12   4   2        100.05         94.36         5.34 o

 -11   4   2        466.52        448.43        10.80 o

 -10   4   2          4.51          6.10         2.28 <

  -9   4   2        142.01        132.46         5.49 o

  -8   4   2        292.68        285.68         7.52 o

  -7   4   2       1950.96       1951.93        12.27 o

  -6   4   2        837.10        798.58         7.48 o

  -5   4   2          4.82          5.48         1.04 o

  -4   4   2        569.38        548.08         7.21 o

  -3   4   2       1312.93       1276.22         7.40 o

  -2   4   2         87.08         86.20         2.86 o

  -1   4   2        475.21        493.60         3.57 o

   0   4   2        311.76        320.82         4.69 o

   1   4   2        744.63        695.62         8.56 o

   2   4   2       1286.68       1296.52         9.75 o

   3   4   2       1952.98       2000.30        12.09 o

   4   4   2         29.57         32.55         1.85 o

   5   4   2        203.48        199.87         4.37 o

   6   4   2        176.16        168.86         3.94 o

   7   4   2       1274.95       1257.99        13.73 o

   8   4   2        313.83        316.31         6.78 o

   9   4   2          1.26          3.90         1.43 <

  10   4   2        155.37        154.87         4.44 o

  11   4   2        271.68        263.24         8.83 o

  12   4   2         14.48         13.44         2.96 <

 -14   5   2          4.31         -0.42         3.52 <

 -13   5   2         59.20         65.12         4.90 o

 -12   5   2          2.51         -2.85         2.85 <

 -11   5   2          1.67          5.29         2.58 <

 -10   5   2         26.98         22.29         2.85 o

  -9   5   2        127.81        129.77         5.63 o

  -8   5   2         62.30         56.91         3.77 o

  -7   5   2         31.29         31.33         1.93 o

  -6   5   2         87.46         88.16         5.12 o

  -5   5   2        514.10        516.72        13.19 o

  -4   5   2          2.97          2.31         1.68 <

  -3   5   2        617.43        610.90         7.49 o

  -2   5   2        130.63        130.75         2.34 o

  -1   5   2        458.63        442.29         3.69 o

   0   5   2        197.00        193.42         3.03 o

   1   5   2        197.19        207.53         3.18 o

   2   5   2        334.07        339.80         4.72 o

   3   5   2         18.19         13.68         1.27 o

   4   5   2          5.42          6.24         0.98 o

   5   5   2        105.34        112.82         3.60 o

   6   5   2          2.69          3.95         1.34 <

   7   5   2        731.99        718.19        15.26 o

   8   5   2         57.00         52.64         2.70 o

   9   5   2          7.51          6.92         2.76 <

  10   5   2         16.66         17.07         2.04 o

  11   5   2         31.02         30.40         3.56 o

  12   5   2         16.30         16.76         3.23 o

 -13   6   2         27.34         25.31         3.50 o

 -12   6   2         31.71         30.88         3.48 o

 -11   6   2         57.05         59.99         4.63 o

 -10   6   2        283.08        276.81         8.85 o

  -9   6   2         76.12         76.80         4.77 o

  -8   6   2        412.49        400.50         9.56 o

  -7   6   2        333.37        323.42         5.69 o

  -6   6   2        293.76        275.86         5.79 o

  -5   6   2        303.59        282.69        14.19 o

  -4   6   2          0.44          1.51         1.12 <

  -3   6   2        218.93        216.19         3.29 o

  -2   6   2        662.26        673.70         5.72 o

  -1   6   2         27.62         24.98         2.13 o

   0   6   2        292.27        301.63         4.10 o

   1   6   2        223.10        219.36         3.57 o

   2   6   2         31.50         31.85         1.54 o

   3   6   2         50.32         43.51         2.16 o

   4   6   2        253.56        262.93         4.11 o

   5   6   2         12.37         10.53         1.25 o

   6   6   2        456.95        466.19        13.28 o

   7   6   2        100.07        108.05         5.02 o

   8   6   2         12.36         12.45         1.69 o

   9   6   2          2.82          3.73         2.55 <

  10   6   2          2.20          2.77         1.91 <

  11   6   2        262.71        293.79         9.70 o

 -12   7   2          6.05          9.20         3.47 <

 -11   7   2         77.80         76.21         5.39 o

 -10   7   2         37.78         34.80         3.92 o

  -9   7   2        228.82        216.60         7.91 o

  -8   7   2         39.03         37.14         2.53 o

  -7   7   2        459.01        430.66        25.23 o

  -6   7   2         50.01         50.90         3.06 o

  -5   7   2       1281.35       1286.60        11.60 o

  -4   7   2          6.07          8.46         1.45 o

  -3   7   2        174.31        175.96         3.24 o

  -2   7   2         22.85         21.67         1.38 o

  -1   7   2       1333.08       1293.64        25.50 o

   0   7   2          6.88          6.86         1.56 <

   1   7   2       1433.13       1420.25         9.80 o

   2   7   2          0.77          0.35         1.04 <

   3   7   2        883.31        859.10         7.78 o

   4   7   2         82.41         77.30         2.53 o

   5   7   2         82.45         88.14         2.73 o

   6   7   2         38.15         37.49         2.51 o

   7   7   2         11.57          8.97         1.80 <

   8   7   2          3.55          2.70         1.77 <

   9   7   2        869.20        911.40        11.62 o

  10   7   2          1.26         -0.18         3.00 <

 -11   8   2         64.18         55.88         4.58 o

 -10   8   2        299.47        289.57         9.98 o

  -9   8   2          2.32          2.89         1.99 <

  -8   8   2        266.93        267.36         7.80 o

  -7   8   2        722.68        720.34         9.60 o

  -6   8   2         38.63         36.96         2.51 o

  -5   8   2        100.11         94.56         3.47 o

  -4   8   2         88.94         91.80         4.94 o

  -3   8   2        753.96        755.80         7.15 o

  -2   8   2        423.09        421.19        10.09 o

  -1   8   2         22.88         20.84         1.93 o

   0   8   2        100.34         99.58         3.47 o

   1   8   2        324.51        301.22         9.20 o

   2   8   2          7.57          6.93         1.57 <

   3   8   2        121.19        127.34         3.31 o

   4   8   2        222.78        220.20         4.94 o

   5   8   2          2.54          4.56         1.37 <

   6   8   2        283.25        286.24         6.40 o

   7   8   2        420.20        453.20         8.15 o

   8   8   2         19.19         21.61         2.27 o

   9   8   2         44.68         47.83         3.22 o

  -9   9   2        190.33        191.46         5.61 o

  -8   9   2         36.32         37.93         3.00 o

  -7   9   2          9.93         13.77         2.19 o

  -6   9   2          6.60          9.22         1.92 <

  -5   9   2          0.46          2.25         1.82 <

  -4   9   2          0.37          0.43         4.42 <

  -3   9   2        167.62        171.76         6.92 o

  -2   9   2          4.30          9.58         1.75 o

  -1   9   2        427.48        406.39         7.02 o

   0   9   2         11.53         12.09         1.80 o

   1   9   2        192.77        198.80         5.13 o

   2   9   2          0.00          0.43         1.77 <

   3   9   2          0.04         -0.19         1.90 <

   4   9   2         37.78         36.06         2.19 o

   5   9   2        253.11        269.29         5.12 o

   6   9   2          0.44          6.33         2.47 <

   7   9   2        170.53        177.60         5.48 o

   8   9   2         33.65         37.77         3.02 o

  -7  10   2        287.99        300.55         7.03 o

  -6  10   2        257.03        259.45         6.39 o

  -5  10   2         33.54         27.68         3.50 o

  -4  10   2        154.24        148.89         6.90 o

  -3  10   2         55.74         54.42         4.48 o

  -2  10   2          0.34          0.30         2.08 <

  -1  10   2         74.28         68.81         3.38 o

   0  10   2         17.67         19.82         2.20 o

   1  10   2         69.17         69.74         3.53 o

   2  10   2        103.39        111.69         4.33 o

   3  10   2        258.43        262.02         6.37 o

   4  10   2          1.27          2.04         2.35 <

   5  10   2         83.40         86.34         5.74 o

  -3  11   2         19.65         15.01         3.48 <

  -2  11   2          0.16         -3.33         3.33 <

  -1  11   2         10.18          7.88         2.43 <

   0  11   2        659.28        659.64        11.27 o

   1  11   2        175.63        180.69         5.73 o

   2  11   2         14.15         19.74         2.49 o

 -12   0   3         45.57         46.63         3.63 o

 -10   0   3         90.64         99.94         4.72 o

  -8   0   3       1468.50       1465.12        16.43 o

  -6   0   3         26.34         24.03         2.24 o

  -4   0   3        130.95        119.19         3.98 o

   0   0   3        571.96        625.01         7.46 o

   8   0   3        497.08        502.91        10.00 o

  10   0   3        202.38        188.25         7.54 o

  12   0   3         91.93         92.07         5.94 o

 -14   1   3        374.61        418.29        11.26 o

 -13   1   3         30.76         30.02         3.47 o

 -12   1   3          7.47          8.09         1.67 <

 -11   1   3        101.83         97.86         3.54 o

 -10   1   3        271.17        278.70         5.47 o

  -9   1   3        152.61        163.85         4.07 o

  -8   1   3         14.61         15.38         1.53 o

  -7   1   3         76.49         69.87         3.81 o

  -6   1   3       1891.32       1914.63        12.48 o

  -5   1   3          0.26          0.54         0.97 <

  -4   1   3        585.64        511.93         8.05 o

  -3   1   3       1083.40       1091.63        11.32 o

  -2   1   3       4229.23       4312.52        23.46 o

  -1   1   3        746.09        804.68         7.15 o

   0   1   3        198.14        170.41         4.07 o

   1   1   3        357.17        339.95         6.13 o

   2   1   3       1643.47       1635.67        14.86 o

   3   1   3        119.40        115.01         4.18 o

   4   1   3          4.86          4.55         1.14 <

   5   1   3         16.74         20.02         1.69 o

   6   1   3        383.07        379.08         7.72 o

   7   1   3         43.82         42.33         2.34 o

   8   1   3        695.15        672.50        16.56 o

   9   1   3         59.47         62.94         4.81 o

  10   1   3          7.18          4.68         2.45 <

  11   1   3         13.20          9.32         2.61 <

  12   1   3        305.00        309.33        10.43 o

 -15   2   3         32.73         32.60         3.99 o

 -14   2   3         17.80         19.64         3.16 o

 -13   2   3        161.08        152.02         6.77 o

 -12   2   3        626.47        649.95        13.30 o

 -11   2   3        250.89        254.40         7.88 o

 -10   2   3        713.94        690.04         8.72 o

  -9   2   3       1487.90       1488.82        12.51 o

  -8   2   3       1181.39       1132.13        12.81 o

  -7   2   3        355.33        338.82         7.73 o

  -6   2   3        215.67        226.07         6.05 o

  -5   2   3       1995.80       2057.63        11.16 o

  -4   2   3       2711.93       2793.82        36.42 o

  -3   2   3         27.19         21.54         0.82 o

  -2   2   3         89.13         91.79         1.73 o

  -1   2   3        208.04        212.84         2.65 o

   0   2   3       1933.21       2009.23        23.49 o

   1   2   3        915.99        881.87        11.83 o

   2   2   3       4087.82       3862.15        44.09 o

   3   2   3        410.15        394.41         5.65 o

   4   2   3        785.33        757.45         7.89 o

   5   2   3       1392.93       1338.23        24.90 o

   6   2   3        558.44        558.56         7.36 o

   7   2   3        105.99        105.22         3.47 o

   8   2   3         15.23         15.43         1.72 o

   9   2   3        601.81        576.92         9.13 o

  10   2   3        905.23        920.58        16.45 o

  11   2   3         13.56         14.52         3.17 <

  12   2   3         25.53         25.27         3.66 o

 -14   3   3         43.03         44.83         4.24 o

 -13   3   3         24.10         24.69         3.61 o

 -12   3   3         16.66         16.13         2.81 o

 -11   3   3         30.88         28.64         3.35 o

 -10   3   3         17.99         20.18         2.93 o

  -9   3   3        389.78        406.57         9.60 o

  -8   3   3         48.68         53.74         3.60 o

  -7   3   3        644.13        640.15        11.01 o

  -6   3   3          5.55          6.14         1.16 o

  -5   3   3          6.95          4.52         1.02 <

  -4   3   3        231.93        220.96         3.77 o

  -3   3   3         19.66         16.27         1.01 o

  -2   3   3        192.12        196.28         2.34 o

  -1   3   3       1165.24       1152.85         5.77 o

   0   3   3        537.80        571.54         4.49 o

   1   3   3        402.54        401.12         5.22 o

   2   3   3        316.18        321.72         4.90 o

   3   3   3        227.71        223.83         6.80 o

   4   3   3          0.17          0.78         1.09 <

   5   3   3         31.52         28.56         1.95 o

   6   3   3        193.84        177.36         4.33 o

   7   3   3        909.62        896.91         9.93 o

   8   3   3          4.78          5.40         1.57 <

   9   3   3         70.89         70.97         3.26 o

  10   3   3         58.54         57.47         3.16 o

  11   3   3          6.75          8.76         2.86 <

  12   3   3          4.06          4.92         3.28 <

 -14   4   3          1.38          4.35         3.58 <

 -13   4   3         60.16         58.72         4.74 o

 -12   4   3         45.83         46.90         4.24 o

 -11   4   3         40.61         51.20         4.34 o

 -10   4   3         22.92         32.82         3.56 o

  -9   4   3        104.40         87.05         4.90 o

  -8   4   3        774.42        767.67        13.06 o

  -7   4   3         19.17         21.45         2.65 o

  -6   4   3         10.16          9.33         1.37 o

  -5   4   3          3.59          3.48         1.08 <

  -4   4   3        361.46        361.08         5.11 o

  -3   4   3        142.35        165.63         2.66 o

  -2   4   3        141.37        145.94         2.17 o

  -1   4   3         35.38         35.46         1.40 o

   0   4   3        247.41        262.06         6.26 o

   1   4   3         69.85         67.32         1.96 o

   2   4   3        295.75        294.52        11.27 o

   3   4   3         27.73         23.16         1.77 o

   4   4   3         32.78         35.39         2.10 o

   5   4   3        130.13        122.09         4.65 o

   6   4   3        421.67        413.10         6.70 o

   7   4   3        149.31        139.00         4.56 o

   8   4   3        371.53        346.57         9.41 o

   9   4   3        147.80        138.92         4.41 o

  10   4   3         14.46         15.68         2.46 o

  11   4   3          7.60          7.06         2.98 <

  12   4   3          6.73          5.38         3.38 <

 -13   5   3         43.97         45.80         4.36 o

 -12   5   3         90.03        102.20         6.02 o

 -11   5   3        356.37        396.52        10.95 o

 -10   5   3        158.28        155.14         6.84 o

  -9   5   3          6.38          4.35         2.38 <

  -8   5   3         14.86         17.62         2.84 o

  -7   5   3         14.06         12.91         1.60 o

  -6   5   3        166.65        172.95         4.00 o

  -5   5   3       2461.73       2503.99        15.04 o

  -4   5   3         27.18         23.31         1.68 o

  -3   5   3        518.01        533.25         5.05 o

  -2   5   3          1.90          2.49         0.73 <

  -1   5   3       2177.18       2147.36        17.31 o

   0   5   3        176.70        177.95         3.14 o

   1   5   3         31.85         28.29         1.82 o

   2   5   3          3.59          2.51         0.94 <

   3   5   3       2077.90       2057.26        18.87 o

   4   5   3        162.67        159.52         4.16 o

   5   5   3        287.61        266.40         5.46 o

   6   5   3        106.02        102.15         3.66 o

   7   5   3        132.05        121.42         4.07 o

   8   5   3        204.53        206.24         5.37 o

   9   5   3        338.35        353.38         7.12 o

  10   5   3          0.41          0.95         2.81 <

  11   5   3         84.46         84.03         5.62 o

 -12   6   3          0.18         -1.22         3.26 <

 -11   6   3         47.78         46.36         4.73 o

 -10   6   3         10.38         14.00         3.09 <

  -9   6   3        622.87        627.99        13.15 o

  -8   6   3         38.06         38.51         3.59 o

  -7   6   3        701.69        704.95        13.94 o

  -6   6   3         62.21         61.35         2.72 o

  -5   6   3        404.99        413.14         6.33 o

  -4   6   3         77.22         71.96         2.70 o

  -3   6   3        854.76        843.05         6.87 o

  -2   6   3        435.46        424.10         6.11 o

  -1   6   3        346.29        332.32         8.01 o

   0   6   3        650.74        651.49         6.43 o

   1   6   3       1324.56       1311.52         9.35 o

   2   6   3        148.98        153.85         3.31 o

   3   6   3        138.56        143.45         3.27 o

   4   6   3         80.40         78.99         3.62 o

   5   6   3        468.33        466.57         7.54 o

   6   6   3         69.09         67.41         3.18 o

   7   6   3        308.83        318.86         7.30 o

   8   6   3         62.01         56.68         3.29 o

   9   6   3        374.34        383.14         7.67 o

  10   6   3          9.97         11.13         3.07 <

 -11   7   3         24.81         25.57         4.00 o

 -10   7   3         19.08         24.25         3.57 o

  -9   7   3        144.29        143.25         6.79 o

  -8   7   3          5.93          8.10         3.00 <

  -7   7   3         57.40         60.97         4.82 o

  -6   7   3          0.72          0.75         1.55 <

  -5   7   3        162.67        158.64         4.27 o

  -4   7   3          0.00         -0.62         1.39 <

  -3   7   3          3.73         12.38         2.41 o

  -2   7   3         10.98         12.05         1.57 o

  -1   7   3        596.24        595.24         7.89 o

   0   7   3         20.58         19.46         1.53 o

   1   7   3        185.76        172.40         3.66 o

   2   7   3         92.68         84.40         2.70 o

   3   7   3         25.81         21.91         1.67 o

   4   7   3          9.08          5.23         1.59 <

   5   7   3         48.08         53.16         4.68 o

   6   7   3         49.34         47.27         2.97 o

   7   7   3        126.72        134.60         4.73 o

   8   7   3          6.96          6.20         2.05 <

   9   7   3         74.33         70.55         3.69 o

 -10   8   3          5.78          4.20         3.80 <

  -9   8   3        104.51        107.39         5.89 o

  -8   8   3          0.47          2.90         2.03 <

  -7   8   3        363.69        370.32        13.00 o

  -6   8   3         11.39         13.53         1.90 o

  -5   8   3          2.43          2.64         2.87 <

  -4   8   3         66.59         62.23         4.50 o

  -3   8   3         56.81         55.68         4.25 o

  -2   8   3        158.68        156.99         4.38 o

  -1   8   3         16.73         14.84         1.88 o

   0   8   3        204.64        207.37         7.32 o

   1   8   3        159.06        159.22         3.80 o

   2   8   3         19.79         20.47         1.71 o

   3   8   3        140.33        145.63         3.72 o

   4   8   3         60.40         57.88         2.56 o

   5   8   3        143.46        151.37         4.90 o

   6   8   3          1.85          1.37         2.20 <

   7   8   3         92.35         95.50         4.26 o

   8   8   3          2.98         -0.86         2.27 <

  -8   9   3          8.22         11.33         2.47 <

  -7   9   3          5.51          9.79         2.19 <

  -6   9   3        364.89        364.12         8.07 o

  -5   9   3        447.30        458.71        11.44 o

  -4   9   3          2.33         -0.26         2.47 <

  -3   9   3         14.09          7.08         2.69 <

  -2   9   3        257.63        269.54         6.01 o

  -1   9   3        175.08        183.91         5.08 o

   0   9   3        179.05        178.90         5.11 o

   1   9   3         68.99         67.50         3.43 o

   2   9   3        139.26        140.16         4.70 o

   3   9   3        346.65        352.74         6.00 o

   4   9   3        359.08        360.80         6.14 o

   5   9   3         11.68          7.43         5.69 <

   6   9   3         38.71         39.23         2.94 o

  -6  10   3         68.99         68.36         5.22 o

  -5  10   3         11.95         11.18         2.99 <

  -4  10   3         83.47         80.98         5.51 o

  -3  10   3          0.48          3.27         3.11 <

  -2  10   3        119.84        118.83         6.62 o

  -1  10   3         10.81         16.55         3.30 o

   0  10   3        108.55        107.96         4.28 o

   1  10   3         92.90         93.77         4.17 o

   2  10   3        157.76        154.63         5.42 o

   3  10   3         86.35         92.42         4.73 o

 -14   0   4        426.76        441.65        12.13 o

 -12   0   4        349.23        380.88        10.36 o

 -10   0   4       1683.50       1657.33        20.52 o

  -8   0   4        335.59        322.39         8.42 o

  -6   0   4        550.26        529.86        10.06 o

   0   0   4       3619.92       3484.53        21.93 o

   2   0   4       1089.77       1103.53        13.32 o

   4   0   4       3591.35       3498.76        27.61 o

   6   0   4         73.79         77.13         4.44 o

   8   0   4       1215.26       1211.95        13.02 o

  10   0   4        532.48        545.14        13.69 o

 -14   1   4         61.54         60.50         3.45 o

 -13   1   4          3.02          5.50         3.33 <

 -12   1   4         20.07         18.51         2.07 o

 -11   1   4        193.86        194.34         8.72 o

 -10   1   4        120.26        122.20         4.02 o

  -9   1   4         64.31         64.49         2.85 o

  -8   1   4        313.34        311.23         5.83 o

  -7   1   4        799.46        813.78        10.77 o

  -6   1   4       1846.40       1817.03        18.73 o

  -5   1   4         63.00         63.25         3.54 o

  -4   1   4        116.43        137.33         4.79 o

  -3   1   4         77.86         71.88         3.52 o

  -1   1   4        615.35        610.54         8.38 o

   0   1   4        473.86        497.98         8.44 o

   1   1   4        290.38        273.48         6.35 o

   2   1   4        484.93        495.41         8.98 o

   3   1   4        128.40        135.29         5.04 o

   4   1   4         84.29         81.37         3.98 o

   5   1   4         36.19         34.12         2.20 o

   6   1   4        195.73        200.94         5.83 o

   7   1   4        482.28        488.64        14.21 o

   8   1   4        296.53        299.91         6.43 o

   9   1   4        274.45        272.01         7.48 o

  10   1   4        203.90        203.26         5.69 o

  11   1   4         14.96         15.06         2.36 o

 -14   2   4        303.48        309.51        10.33 o

 -13   2   4        219.80        213.30         8.41 o

 -12   2   4         28.97         36.11         3.62 o

 -11   2   4          0.04          0.00         2.47 <

 -10   2   4          7.20          3.59         2.37 <

  -9   2   4        135.42        139.65         5.95 o

  -8   2   4        414.25        417.63         9.66 o

  -7   2   4         66.47         60.37         3.82 o

  -6   2   4          8.42         12.19         2.08 o

  -5   2   4        120.24        119.38         4.64 o

  -4   2   4          1.85          0.61         1.57 <

  -3   2   4          1.03         -0.62         0.99 <

  -2   2   4        138.80        118.79         2.31 o

  -1   2   4        247.09        235.50         4.04 o

   0   2   4       1080.29       1049.29         8.99 o

   1   2   4        537.39        506.22         6.45 o

   2   2   4         22.40         21.43         1.69 o

   3   2   4         17.41         17.27         1.64 o

   4   2   4          1.73          2.60         1.18 <

   5   2   4        164.93        151.88         4.19 o

   6   2   4          1.90          1.62         1.41 <

   7   2   4        302.14        303.20         9.23 o

   8   2   4        590.91        589.23        17.74 o

   9   2   4          7.46          7.55         1.89 <

  10   2   4          0.56          3.20         3.14 <

  11   2   4         39.02         41.59         4.49 o

 -14   3   4         74.66         74.66         5.50 o

 -13   3   4         18.91         18.02         3.14 o

 -12   3   4         52.33         39.10         3.79 o

 -11   3   4        388.94        375.39        10.52 o

 -10   3   4        156.93        160.23         6.78 o

  -9   3   4        115.52        104.15         5.33 o

  -8   3   4        224.51        215.40         7.22 o

  -7   3   4        345.48        327.83         8.41 o

  -6   3   4       1451.14       1423.71        17.03 o

  -5   3   4        334.74        315.42         7.62 o

  -4   3   4         14.43         15.81         2.03 o

  -3   3   4       1095.17       1106.39        10.77 o

  -2   3   4        901.76        924.36         9.37 o

  -1   3   4         68.62         63.68         3.64 o

   0   3   4        307.43        304.29         9.02 o

   1   3   4        160.30        154.32         3.82 o

   2   3   4        885.43        853.90         8.96 o

   3   3   4       1125.93       1074.08        19.40 o

   4   3   4          3.01          0.96         2.70 <

   5   3   4        333.15        320.54         6.12 o

   6   3   4        264.92        266.45         5.81 o

   7   3   4         79.35         79.53         3.48 o

   8   3   4         83.83         88.11         3.80 o

   9   3   4         34.30         37.85         6.24 o

  10   3   4        120.60        121.37         8.17 o

  11   3   4        188.66        193.68         8.62 o

 -13   4   4        322.96        332.40        10.79 o

 -12   4   4         50.76         55.99         4.61 o

 -11   4   4         63.30         57.47         4.83 o

 -10   4   4        317.14        323.77         9.67 o

  -9   4   4        821.21        819.81        14.79 o

  -8   4   4         59.27         66.57         4.40 o

  -7   4   4          4.55          2.07         2.17 <

  -6   4   4          0.21          0.58         1.32 <

  -5   4   4       1376.11       1407.82        11.39 o

  -4   4   4         75.63         81.29         3.18 o

  -3   4   4        546.55        521.72         6.60 o

  -2   4   4        103.58        106.73         2.92 o

  -1   4   4       1953.83       1932.72        12.89 o

   0   4   4        104.76        107.64         3.15 o

   1   4   4       1870.32       1802.15        26.24 o

   2   4   4        390.26        378.52         8.06 o

   3   4   4        799.91        740.51         8.90 o

   4   4   4        412.90        417.04        17.61 o

   5   4   4        851.23        820.48        12.49 o

   6   4   4         94.20         97.39         3.74 o

   7   4   4        195.45        173.76         5.01 o

   8   4   4         18.74         19.73         2.15 o

   9   4   4        445.73        449.05        21.71 o

  10   4   4         72.29         67.29         3.52 o

 -12   5   4          0.01          2.09         3.39 <

 -11   5   4          0.66          5.69         3.25 <

 -10   5   4         47.04         49.53         4.33 o

  -9   5   4        240.69        236.45         8.22 o

  -8   5   4        194.92        193.78         7.33 o

  -7   5   4        856.80        869.63        14.50 o

  -6   5   4         40.76         43.24         2.30 o

  -5   5   4        129.43        126.76         3.62 o

  -4   5   4          0.67          1.79         1.37 <

  -3   5   4        260.72        265.78         4.91 o

  -2   5   4        171.46        163.80         3.40 o

  -1   5   4        104.38        103.85         2.64 o

   0   5   4         19.22         18.00         1.68 o

   1   5   4        864.75        817.29         9.15 o

   2   5   4          6.52          9.17         1.76 o

   3   5   4         45.77         40.85         2.37 o

   4   5   4         45.23         42.11         3.18 o

   5   5   4         17.93         17.00         1.94 o

   6   5   4          0.22         -0.37         1.67 <

   7   5   4        221.67        220.81        11.77 o

   8   5   4          0.09         -0.73         1.92 <

   9   5   4          0.61         -1.25         2.15 <

 -12   6   4          0.21          4.45         4.01 <

 -11   6   4          6.33          6.75         3.46 <

 -10   6   4          8.55          5.60         3.39 <

  -9   6   4        128.14        139.20         6.59 o

  -8   6   4         21.79         25.95         3.33 o

  -7   6   4         65.34         61.91         3.01 o

  -6   6   4        167.60        172.80         4.54 o

  -5   6   4         63.04         62.43         2.84 o

  -4   6   4        210.42        206.63         6.24 o

  -3   6   4         33.57         32.86         3.15 o

  -2   6   4         62.57         65.18         2.26 o

  -1   6   4        127.58        121.23         3.03 o

   0   6   4        129.40        135.63         3.24 o

   1   6   4        104.66        101.59         3.88 o

   2   6   4          1.43          2.37         1.41 <

   3   6   4         26.75         21.61         2.03 o

   4   6   4          1.63          1.05         1.62 <

   5   6   4         62.99         62.67         3.23 o

   6   6   4          8.95          8.01         1.92 <

   7   6   4        125.35        122.35         4.62 o

   8   6   4        136.54        130.55         4.85 o

   9   6   4        200.69        203.49         6.12 o

 -10   7   4         24.23         18.74         3.77 <

  -9   7   4         21.08         24.11         3.51 o

  -8   7   4         12.51         15.56         3.09 o

  -7   7   4        566.15        572.66         8.71 o

  -6   7   4         65.64         64.29         4.19 o

  -5   7   4        273.82        273.57         8.31 o

  -4   7   4         72.50         67.66         4.56 o

  -3   7   4       1088.01       1146.90        16.92 o

  -2   7   4        298.53        286.53         5.79 o

  -1   7   4          6.48          7.53         1.71 <

   0   7   4          0.48          0.82         1.49 <

   1   7   4        164.13        164.87         5.35 o

   2   7   4        105.06        100.06         3.75 o

   3   7   4        394.66        403.61         8.46 o

   4   7   4         20.41         19.59         2.27 o

   5   7   4         77.40         78.26         3.73 o

   6   7   4         39.86         35.64         2.96 o

   7   7   4        274.80        282.63         7.10 o

  -9   8   4         80.18         66.38         5.10 o

  -8   8   4        136.35        142.39         6.91 o

  -7   8   4         27.42         30.16         2.47 o

  -6   8   4        296.03        296.75         9.32 o

  -5   8   4         81.38         77.91         5.05 o

  -4   8   4         23.82         27.63         3.40 o

  -3   8   4          2.57          7.59         2.45 <

  -2   8   4         60.01         62.23         4.66 o

  -1   8   4        127.48        125.43         4.30 o

   0   8   4        486.89        485.70         8.20 o

   1   8   4        243.61        251.54         4.98 o

   2   8   4          3.47          3.80         2.86 <

   3   8   4         10.65         17.55         4.29 <

   4   8   4        327.04        322.30        12.28 o

   5   8   4        152.99        155.42         5.29 o

   6   8   4        122.03        127.29         4.99 o

  -7   9   4        172.34        192.81         8.09 o

  -6   9   4          1.48          1.85         3.20 <

  -5   9   4          0.50         -0.92         2.98 <

  -4   9   4          0.34         -1.96         3.06 <

  -3   9   4          2.03          2.79         2.97 <

  -2   9   4          1.86         -0.19         2.82 <

  -1   9   4         18.20         16.26         2.17 o

   0   9   4         21.19         21.15         2.28 o

   1   9   4        139.47        140.49         4.91 o

   2   9   4         20.66         24.63         2.21 o

   3   9   4          0.35          1.05         5.92 <

   4   9   4          0.26          1.91         2.35 <

 -12   0   5          0.33          0.30         3.05 <

 -10   0   5         55.82         50.92         4.08 o

  -8   0   5        248.90        253.75         8.28 o

   2   0   5        158.75        165.93         5.84 o

   4   0   5          9.83         12.66         2.48 o

   6   0   5         12.72         14.23         2.01 o

   8   0   5        157.94        162.53         5.20 o

 -13   1   5          4.19          6.47         3.37 <

 -12   1   5        235.65        230.66         8.82 o

 -11   1   5          1.20         -0.54         2.84 <

 -10   1   5          7.70          9.34         2.76 <

  -9   1   5        144.41        137.95         6.55 o

  -8   1   5        788.62        780.14        14.34 o

  -7   1   5        286.83        308.60         8.80 o

  -6   1   5        199.10        186.73         6.66 o

  -5   1   5        165.99        159.99         6.03 o

   0   1   5        345.11        371.35         7.84 o

   1   1   5          0.25          1.00         1.54 <

   2   1   5        523.79        520.43        10.11 o

   3   1   5        270.65        277.91         5.52 o

   4   1   5          3.39          4.45         1.23 <

   5   1   5        132.17        130.19         3.45 o

   6   1   5        470.18        480.29         8.30 o

   7   1   5         31.23         30.06         2.47 o

   8   1   5         40.42         40.26         2.00 o

   9   1   5         43.03         46.68         2.26 o

 -13   2   5         27.57         32.14         3.53 o

 -12   2   5          0.63         -1.61         3.32 <

 -11   2   5        216.72        202.00         8.04 o

 -10   2   5        305.48        305.43         9.70 o

  -9   2   5          0.65          2.21         2.58 <

  -8   2   5         87.18         79.69         4.80 o

  -7   2   5         77.94         74.73         4.48 o

  -6   2   5        556.00        546.09        11.15 o

  -5   2   5        101.00        100.58         4.96 o

  -4   2   5        696.26        650.40        11.46 o

  -3   2   5        122.96        117.85         4.51 o

  -2   2   5       1631.77       1719.97        17.82 o

  -1   2   5        869.39        859.95        12.93 o

   0   2   5        192.92        181.69         4.23 o

   1   2   5        133.03        126.60         5.07 o

   2   2   5        213.96        220.38         4.99 o

   3   2   5       1032.98       1013.39        13.60 o

   4   2   5        734.05        730.51        26.73 o

   5   2   5          0.99          1.09         1.56 <

   6   2   5        210.26        226.95        14.90 o

   7   2   5        209.76        211.69         5.79 o

   8   2   5        193.32        217.29        17.27 o

   9   2   5          7.60         10.64         2.13 <

 -12   3   5         19.00         16.31         3.43 <

 -11   3   5         63.34         56.22         4.58 o

 -10   3   5          3.36          2.38         2.94 <

  -9   3   5          2.61          3.23         2.85 <

  -8   3   5        236.09        221.66         7.79 o

  -7   3   5        394.97        378.70         9.71 o

  -6   3   5          2.16          1.46         2.23 <

  -5   3   5         25.34         32.50         2.98 o

  -4   3   5         72.05         75.02         4.14 o

  -3   3   5          0.91          0.14         1.37 <

  -2   3   5         51.57         57.47         3.41 o

  -1   3   5        177.67        163.81         3.95 o

   0   3   5         97.58        104.94         4.69 o

   1   3   5        508.80        474.65         7.13 o

   2   3   5         76.38         74.17         3.07 o

   3   3   5          0.05         -0.71         1.45 <

   4   3   5         32.60         30.12         3.65 o

   5   3   5         29.63         27.77         2.31 o

   6   3   5         36.35         40.03         2.82 o

   7   3   5         71.49         70.80         3.62 o

   8   3   5          0.03         -0.28         2.14 <

   9   3   5        204.65        206.32        16.93 o

 -12   4   5         12.79         11.13         3.79 <

 -11   4   5          8.57          8.69         3.56 <

 -10   4   5          4.07          4.23         3.27 <

  -9   4   5         51.43         50.43         4.18 o

  -8   4   5          2.42          4.35         2.74 <

  -7   4   5         38.21         37.18         3.51 o

  -6   4   5        254.91        268.39         7.94 o

  -5   4   5        106.70        102.39         4.99 o

  -4   4   5          0.75          1.81         2.16 <

  -2   4   5          2.82          4.92         1.46 <

  -1   4   5         52.63         49.11         2.37 o

   0   4   5        252.57        250.84         6.78 o

   1   4   5          0.02          0.46         1.92 <

   2   4   5        395.14        364.35         6.65 o

   3   4   5         14.37         12.91         3.20 <

   4   4   5          2.24          1.96         2.04 <

   5   4   5         15.03         15.73         1.99 o

   6   4   5         54.52         56.35         3.23 o

   7   4   5         10.02         13.38         2.82 <

   8   4   5         80.02         80.33         3.92 o

 -11   5   5        300.77        288.96        10.30 o

 -10   5   5         42.38         32.40         4.09 o

  -9   5   5        387.49        403.03        11.29 o

  -8   5   5        121.79        125.98         6.32 o

  -7   5   5        412.61        401.56        10.40 o

  -6   5   5          4.44          1.86         2.59 <

  -5   5   5         93.43         96.12         4.95 o

  -2   5   5          0.01          0.07         1.36 <

  -1   5   5        394.63        393.20         6.53 o

   0   5   5        105.87        107.93         3.65 o

   1   5   5        141.81        130.20         4.06 o

   2   5   5        124.76        124.50         5.88 o

   3   5   5        258.92        242.46        11.45 o

   4   5   5        122.88        115.63         4.25 o

   5   5   5        301.84        280.58         8.42 o

   6   5   5          6.75          4.36         2.07 <

   7   5   5        113.78        113.40         8.73 o

 -10   6   5          0.40          1.21         3.78 <

  -9   6   5         47.06         47.04         4.44 o

  -8   6   5        230.90        216.74         8.27 o

  -7   6   5        239.75        257.09         8.62 o

  -6   6   5        108.87        108.22         5.52 o

  -5   6   5        607.37        595.62        12.25 o

  -2   6   5          0.00          0.19         1.99 <

  -1   6   5        798.55        793.95        13.20 o

   0   6   5         42.89         38.88         2.48 o

   1   6   5          8.50          8.96         1.71 o

   2   6   5          6.16          1.44         3.12 <

   3   6   5        497.95        495.42         8.57 o

   4   6   5          1.36          2.78         2.13 <

   5   6   5         24.00         23.49         2.40 o

   6   6   5        111.85        110.07         4.59 o

  -9   7   5         28.14         33.36         4.30 o

  -8   7   5          0.24         -1.08         3.66 <

  -7   7   5        238.63        246.67         8.77 o

  -6   7   5         14.79         16.20         2.93 o

  -5   7   5        161.97        167.80         7.17 o

  -4   7   5          1.91          4.22         2.72 <

  -3   7   5          1.00          3.76         2.67 <

  -1   7   5         10.08          9.32         1.75 o

   0   7   5         53.54         55.75         5.34 o

   1   7   5        160.69        161.74         5.00 o

   2   7   5          1.76          2.14         1.91 <

   3   7   5          1.59          4.09         2.04 <

   4   7   5          1.01          1.71         2.15 <

   5   7   5          6.65          8.94         2.24 <

  -6   8   5        130.00        131.55         6.67 o

  -5   8   5        179.85        186.98         7.80 o

  -4   8   5         66.80         61.08         4.88 o

  -3   8   5          6.11          3.25         3.07 <

  -2   8   5          2.45          4.75         3.02 <

   0   8   5         14.37         15.07         2.10 o

   1   8   5         28.07         26.95         2.40 o

   2   8   5         10.83         13.05         2.63 <

   3   8   5        193.53        185.86         5.74 o

   4   0   6         55.08         52.74         4.36 o

   6   0   6        315.14        343.93         7.85 o

 -11   1   6         52.50         47.33         4.42 o

 -10   1   6         75.39         77.62         5.63 o

  -9   1   6          5.45          6.10         3.29 <

   1   1   6        193.55        201.06         7.47 o

   2   1   6         25.63         25.68         2.28 o

   3   1   6        293.77        305.70         9.62 o

   4   1   6        103.23        105.38         3.41 o

   5   1   6         15.44         18.87         1.77 o

   6   1   6          3.95          4.01         1.67 <

   7   1   6         18.30         21.24         1.68 o

 -11   2   6          2.83          4.89         3.94 <

 -10   2   6          1.55          2.53         3.47 <

  -9   2   6          8.73         13.36         3.13 <

  -8   2   6          0.45         -2.64         3.12 <

  -7   2   6         56.17         50.15         4.31 o

  -6   2   6        412.08        439.34        11.10 o

  -2   2   6         27.90         26.48         2.95 o

  -1   2   6         16.67         15.70         2.60 o

   0   2   6         22.76         23.79         3.26 o

   1   2   6         58.38         59.92         4.31 o

   2   2   6         98.56         96.73         3.82 o

   3   2   6         14.39         18.87         2.15 o

   4   2   6         47.71         58.31         2.65 o

   5   2   6         42.32         44.80         2.78 o

   6   2   6          3.22          1.46         1.71 <

   7   2   6         57.37         62.44         3.00 o

 -11   3   6         12.57         16.45         4.03 <

 -10   3   6        178.86        186.14         8.24 o

  -9   3   6        148.97        140.36         7.04 o

  -8   3   6        110.66        121.17         6.48 o

  -7   3   6        199.38        215.09         8.07 o

  -6   3   6        174.27        174.88         7.18 o

  -5   3   6          0.17          0.52         2.86 <

  -2   3   6         27.70         29.34         2.96 o

  -1   3   6        184.70        176.93         6.60 o

   0   3   6        239.41        233.66         7.86 o

   1   3   6         26.85         24.75         2.87 o

   2   3   6         21.76         24.65         2.21 o

   3   3   6          2.80          4.47         1.92 <

   4   3   6        256.39        256.76         6.41 o

   5   3   6        136.57        129.45         8.75 o

   6   3   6          1.70          2.46         2.16 <

 -10   4   6         16.65         20.07         3.70 o

  -9   4   6         41.90         42.90         4.46 o

  -8   4   6        271.41        265.97         9.19 o

  -7   4   6        541.78        559.16        12.95 o

  -6   4   6         16.63         10.95         3.03 <

  -2   4   6        268.53        272.87         8.04 o

  -1   4   6         23.25         23.44         2.96 o

   0   4   6         92.81         89.00         5.06 o

   1   4   6        390.28        396.08        11.81 o

   2   4   6        133.33        148.18         4.80 o

   3   4   6        127.54        134.33         4.65 o

   4   4   6         32.58         25.36         2.43 o

   5   4   6         31.73         40.55         5.36 o

  -9   5   6         63.08         67.46         4.81 o

  -8   5   6         15.16         15.11         3.54 <

  -7   5   6          1.34         -0.43         3.36 <

  -1   5   6          2.34          2.20         2.75 <

   0   5   6        202.27        198.96         5.30 o

   1   5   6         94.23         88.79         3.70 o

   2   5   6         10.93          8.15         2.01 <

   3   5   6         27.61         30.18         5.29 o

   4   5   6         64.91         60.73         5.49 o

  -1   6   6          1.45         -1.23         2.00 <

   0   6   6          6.53          4.92         2.04 <

   1   6   6        113.86        107.71         4.26 o

   2   6   6        319.53        306.91         7.09 o

   3   6   6          3.97          3.01         2.23 <

  -1   7   6        416.50        414.21        11.47 o

   0   7   6          1.46          2.99         2.23 <

   4   0   7         36.43         36.27         4.60 o

  -2   1   7        310.51        341.04         9.92 o

  -1   1   7        171.73        184.68         7.62 o

   0   1   7         39.72         45.05         4.46 o

   1   1   7         76.88         87.37         5.74 o

   2   1   7        292.67        295.01        10.28 o

   3   1   7          0.04          3.93         3.75 <

  -2   2   7         18.54         20.98         3.19 o

  -1   2   7        113.86        115.51         6.07 o

   0   2   7        592.28        645.53        14.20 o

   1   2   7        295.30        306.26        10.15 o

   2   2   7         78.20         76.14         5.60 o

   3   2   7         41.77         41.56         4.55 o

  -1   3   7         64.06         76.51         5.15 o

   0   3   7         75.94         86.11         5.63 o

   1   3   7          4.44         -0.12         3.44 <

   2   3   7         63.05         67.58         5.23 o

  -1   4   7         50.70         61.34         4.52 o

   0   4   7         10.27          9.95         3.66 <

   1   4   7         18.68         22.65         3.66 o

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=0.17GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       96.19

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6495



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    11.0910

_cell_length_b     8.2160

_cell_length_c     5.5180

_cell_angle_alpha  90.000

_cell_angle_beta  100.710

_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

   3   1   0       1811.05       1387.57        10.32 o

   5   1   0       1746.16       1480.03        14.92 o

   3   2   0        107.32        125.90         7.10 o

   4   2   0        317.03        255.89         4.49 o

   5   2   0          1.54         10.64         2.38 <

   6   2   0       1276.32       1127.55        10.56 o

   7   2   0        274.22        258.03         5.98 o

   8   2   0         95.41         76.49         4.31 o

   4   3   0       1268.05       1284.10         6.43 o

   5   3   0        276.38        315.53         5.53 o

   6   3   0       2315.35       2225.77        14.01 o

   7   3   0       3636.71       3359.64        19.22 o

   8   3   0       1048.50       1209.89        12.50 o

   9   3   0        107.31        106.19         5.19 o

  10   3   0        920.80        738.72        10.89 o

  11   3   0        127.52         76.68         6.00 o

   6   4   0        378.08        353.87         5.28 o

   7   4   0        141.85        165.81         4.81 o

   8   4   0        576.62        628.98         9.43 o

   9   4   0       1732.42       1434.25        12.61 o

  10   4   0          0.01          1.38         4.12 <

  11   4   0         13.28         13.76         5.12 <

  12   4   0         18.46         17.03         5.69 <

  13   4   0        326.43        238.26         6.60 o

   5   5   0        175.22        174.91         3.13 o

   8   5   0         37.89         28.66         3.51 o

   9   5   0         22.82         14.75         3.42 <

  10   5   0         50.50         69.55         4.84 o

  11   5   0        510.37        478.62         9.57 o

  12   5   0         34.44         37.69         6.32 o

  13   5   0        112.73        112.09         8.04 o

   2   0   1          0.40          4.66         1.27 <

   4   0   1       3088.39       3922.55        48.79 o

   6   0   1        139.09        200.86         7.45 o

   8   0   1        108.11         94.86         6.32 o

   0   1   1       3380.54       2920.99        10.79 o

   1   1   1        448.79        449.17        14.62 o

   2   1   1       6116.13       6809.37        20.95 o

   3   1   1         26.51         30.87         3.75 o

   4   1   1        109.83         95.14        10.38 o

   5   1   1        630.61        573.38        12.11 o

   6   1   1        935.94        905.42         8.05 o

   7   1   1        517.82        461.96        45.32 o

   8   1   1          8.87         10.77         5.52 <

   9   1   1          0.13          0.88         4.39 <

  10   1   1        653.92        649.84        12.90 o

  11   1   1         23.66         19.28         9.20 <

  -1   2   1       3934.54       4266.24        12.12 o

   0   2   1       9252.61      13160.01      1619.81 o

   1   2   1        223.33        230.79         3.80 o

   2   2   1       1625.44       1584.81        11.21 o

   3   2   1        902.27       1009.03        10.38 o

   4   2   1        638.64        651.80        16.56 o

   5   2   1        730.04        719.08        17.01 o

   6   2   1          3.38         14.03         3.17 <

   7   2   1        423.13        400.80        25.79 o

   8   2   1       2823.29       2948.63        22.90 o

   9   2   1        628.28        605.21        11.39 o

  10   2   1         60.50         52.14         7.19 o

  11   2   1         29.28         32.69         7.53 <

  12   2   1        110.37         86.21         7.21 o

  13   2   1        161.08        123.47         6.82 o

  -1   3   1        108.23        142.65         9.20 o

   0   3   1        372.50        618.58         7.85 o

   2   3   1       2710.56       2537.12        20.16 o

   3   3   1       3560.21       3271.47        25.77 o

   4   3   1        220.59        246.28         5.82 o

   5   3   1       1813.55       1739.66        47.76 o

   6   3   1        742.00        732.47         7.21 o

   7   3   1          5.00          2.95         3.12 <

   8   3   1        154.10        143.79         6.75 o

   9   3   1        247.18        317.81        10.94 o

  10   3   1         26.20         23.46         5.63 <

  11   3   1        103.77         75.44         6.09 o

  12   3   1         35.35         34.25         5.14 o

  13   3   1        144.20        112.72         6.44 o

  -8   4   1         28.09         25.73         2.40 o

  -7   4   1         60.03         50.24         2.28 o

  -6   4   1        126.96        114.80         2.41 o

  -2   4   1        915.66        891.57         6.59 o

  -1   4   1        107.23        144.01         4.07 o

   0   4   1         97.30         70.04         3.74 o

   1   4   1        447.41        429.56         8.17 o

   2   4   1        411.67        312.33         8.66 o

   4   4   1        353.03        304.20         5.63 o

   5   4   1          2.06          1.99         4.05 <

   6   4   1        926.69       1110.13        12.51 o

   7   4   1        110.88        117.39         4.39 o

   8   4   1        146.33        153.55         5.38 o

   9   4   1         42.24         35.43         5.60 o

  11   4   1         26.84         32.80         7.04 <

  12   4   1        103.11         95.18         8.54 o

  13   4   1         12.19          5.18         6.49 <

  14   4   1         52.19         36.93         6.96 o

 -11   5   1         50.80         48.64         4.60 o

 -10   5   1          0.61          1.09         2.64 <

  -9   5   1        445.73        420.34         5.84 o

  -8   5   1        545.35        500.47         5.23 o

  -2   5   1        195.48        242.86         4.04 o

  -1   5   1        564.07        589.18         7.38 o

   0   5   1        339.68        295.60         6.58 o

   5   5   1        969.43       1040.44        10.89 o

   6   5   1        110.64        109.76         4.43 o

   7   5   1        731.60        767.22        10.44 o

   8   5   1        239.69        219.32         8.58 o

   9   5   1        934.11        726.88        12.62 o

  10   5   1         93.92         73.83         7.04 o

  11   5   1         39.13         19.24         6.23 <

  12   5   1         52.18         33.02         7.22 <

  13   5   1         13.29          6.92         7.55 <

  14   5   1         46.83         46.41         8.17 o

 -12   6   1         18.11         13.53         4.13 <

 -11   6   1        121.99        115.56         4.49 o

  -3   6   1        210.75        223.51         3.42 o

  -2   6   1         39.37         33.85         2.81 o

  -1   6   1       4288.05       3478.63        19.39 o

   6   6   1         23.48         13.24         3.62 <

   7   6   1        211.66        260.87         7.58 o

  -2   7   1         54.85         53.18         3.29 o

   6   7   1         39.50         61.31         5.84 o

   7   7   1         44.80         44.79         4.52 o

   8   7   1         11.55          7.95         4.25 <

  -3   8   1         75.54        101.02         3.65 o

  -2   8   1         71.50         74.21         3.94 o

   7   8   1        125.72        129.14         5.05 o

   8   8   1         22.86         18.03         4.21 <

  -4   9   1        482.32        498.34         5.27 o

   2   0   2       2552.66       2619.27        55.72 o

   4   0   2          4.67          7.50         2.65 <

   6   0   2          9.27         34.23         7.28 <

   8   0   2       2992.12       3129.21        25.48 o

  10   0   2        437.44        400.53        12.42 o

   1   1   2        361.42        425.54        19.42 o

   2   1   2         17.72          6.96         2.64 <

   3   1   2        195.41        279.14         6.26 o

   4   1   2          8.05         11.37         2.33 <

   5   1   2        484.72        405.58        11.20 o

   6   1   2        136.14        160.34         5.30 o

   7   1   2        463.33        399.93        19.33 o

   8   1   2         99.65        111.71         7.63 o

   9   1   2         32.02         39.71         4.97 o

  10   1   2        172.34        160.76        16.99 o

  11   1   2          0.65          4.42        10.86 <

  12   1   2          2.71          1.55         4.54 <

   0   2   2        717.25        795.78         8.05 o

   1   2   2       1221.90       1329.89        12.16 o

   2   2   2        720.17        959.03        47.75 o

   3   2   2        432.18        387.05        37.09 o

   4   2   2         45.50         65.03         3.49 o

   5   2   2        189.27        200.02         9.33 o

   6   2   2        277.26        305.87        16.55 o

   7   2   2          0.09          1.20         4.18 <

   8   2   2         23.09         17.67         4.51 <

   9   2   2          5.55          2.47         7.36 <

  10   2   2          1.79          2.79         6.88 <

  11   2   2          1.76          0.93         7.97 <

  12   2   2         47.05         23.21        10.11 <

  -2   3   2         97.73        106.40         4.20 o

  -1   3   2        118.28        161.49         3.78 o

   0   3   2       4220.48       3890.98        19.26 o

   1   3   2       2532.51       2652.34       243.73 o

   2   3   2        871.39        784.73        72.77 o

   3   3   2        226.58        195.37         5.17 o

   4   3   2       2210.10       2359.83        18.30 o

   5   3   2         45.24         72.36        18.30 <

   6   3   2        110.06        104.61         6.13 o

   7   3   2          6.96          6.54         4.07 <

   8   3   2       1229.09       1338.45        60.00 o

   9   3   2        187.88        205.10        14.64 o

  10   3   2         18.77         16.75         9.44 <

  11   3   2         15.71          5.32         8.01 <

  12   3   2         32.63         26.67         9.09 <

  13   3   2         28.22         19.79         7.62 <

  -3   4   2       1172.20       1111.30         9.38 o

  -2   4   2        103.68         77.02         3.40 o

  -1   4   2        541.94        556.87        52.88 o

   0   4   2        354.54        318.10        22.30 o

   1   4   2        685.10        585.02        62.72 o

   2   4   2       1102.56       1189.86        12.09 o

   3   4   2       1885.76       2346.75        23.26 o

   4   4   2         36.21         32.59         6.85 <

   5   4   2        157.76        211.38         9.32 o

   6   4   2        150.23        133.36        15.31 o

   7   4   2       1118.74       1276.44        18.94 o

   8   4   2        301.11        306.61        36.80 o

   9   4   2          0.25          0.75         7.80 <

  10   4   2        139.13        136.53        10.60 o

  11   4   2        222.11        245.75        11.52 o

  12   4   2         11.93         14.39         8.48 <

  13   4   2          3.80          1.33         8.57 <

  -5   5   2        514.37        416.01         4.21 o

  -4   5   2          7.44          0.32         1.99 <

  -3   5   2        576.90        563.92         6.88 o

  -2   5   2        146.50        123.62         3.72 o

  -1   5   2        436.59        422.05         6.15 o

   0   5   2        147.87        145.16         5.14 o

   1   5   2        214.93        190.00         7.04 o

   2   5   2        357.79        367.97        10.12 o

   3   5   2          3.85         12.61         6.50 <

   4   5   2          3.11          1.38         6.34 <

   5   5   2        117.65         85.79         6.98 o

   6   5   2         13.70          3.28         7.25 <

   7   5   2        587.55        681.17        11.57 o

   8   5   2         56.82         53.75         7.46 o

   9   5   2          0.31          2.11         6.15 <

  10   5   2         16.58         20.09         8.99 <

  11   5   2         21.96         21.30         8.59 <

  12   5   2          8.78          6.03        10.31 <

  13   5   2         53.99         52.43        12.76 <

  14   5   2          0.48          0.49        12.52 <

  -2   6   2        599.42        726.91         9.42 o

  -1   6   2         23.42         25.24         4.39 o

   0   6   2        296.99        266.49         7.27 o

   1   6   2        166.94        242.04         7.89 o

   2   6   2         11.14         31.63         6.43 <

   3   6   2         34.28         32.89         6.03 o

   4   6   2        233.58        188.11         8.76 o

   7   6   2        119.58         93.26         5.41 o

   8   6   2         16.12         16.85         6.66 <

   9   6   2          2.46          1.98         6.96 <

  10   6   2          5.36          2.31         7.67 <

  11   6   2        232.72        204.65        15.05 o

  -3   7   2        162.15        174.01         6.04 o

  -2   7   2          8.28         20.68         4.41 <

  -1   7   2       1184.44       1030.73        11.56 o

   1   7   2       1397.66       1428.30        16.96 o

   2   7   2          2.28          1.26         6.11 <

   3   7   2        729.13        636.03        11.98 o

   9   7   2        729.92        879.29        14.51 o

  11   7   2          0.01          3.54        11.86 <

  -3   8   2        632.75        793.61         9.86 o

  -2   8   2        411.87        445.19         9.15 o

  -1   8   2         21.89         21.94         4.32 o

   0   8   2         83.19         91.12         6.11 o

   1   8   2        274.19        282.65         9.24 o

  -3   9   2        138.90        193.34         5.93 o

  -2   9   2          1.73          3.37         5.41 <

  -1   9   2        356.50        394.08         8.59 o

   0   9   2          5.15         11.42         6.83 <

  -2  10   2          2.83          0.33         5.26 <

  -1  10   2         54.02         72.95         6.35 o

   4   0   3        591.47        578.71        15.36 o

   6   0   3        181.56        215.48         7.07 o

   8   0   3        409.81        488.81        24.68 o

  10   0   3        175.69        173.86        19.47 o

   2   1   3       1508.25       1702.11        35.64 o

   3   1   3        101.41        101.35         5.49 o

   4   1   3          4.61          3.15         4.02 <

   5   1   3          9.95         12.30         3.32 <

   6   1   3        389.00        338.54         6.20 o

   7   1   3         39.23         43.30         4.11 o

   8   1   3        608.25        674.98        27.71 o

   9   1   3         51.56         63.37         6.01 o

  10   1   3          4.57          5.50         7.28 <

  11   1   3          8.14          4.33        17.88 <

   1   2   3        869.20        931.57        19.08 o

   2   2   3       3935.26       3995.86       134.31 o

   3   2   3        451.35        401.99         9.79 o

   4   2   3        625.27        731.91        79.21 o

   5   2   3       1240.71       1288.73        24.28 o

   6   2   3        424.93        557.04        36.27 o

   7   2   3         94.36        111.80         5.11 o

   8   2   3          3.00          4.74         4.71 <

   9   2   3        500.11        545.53        32.53 o

  10   2   3        730.34        851.31        14.74 o

  11   2   3         12.04          5.25         8.77 <

  -1   3   3       1151.52       1159.41        14.76 o

   0   3   3        568.52        634.75        16.10 o

   1   3   3        401.92        304.62        20.21 o

   2   3   3        231.10        254.65         6.32 o

   3   3   3        191.58        242.42        16.47 o

   4   3   3          0.24          1.36         6.00 <

   5   3   3         22.29         24.74         5.60 <

   6   3   3        167.06        141.57         5.41 o

   7   3   3        842.53        769.96        36.13 o

   8   3   3          2.41          2.14         5.43 <

   9   3   3         57.91         61.92         7.87 o

  10   3   3         58.77         68.77         8.05 o

  11   3   3          9.83          3.96         7.86 <

  12   3   3          4.19          2.20        18.44 <

  -2   4   3        115.65        114.83         6.67 o

  -1   4   3         29.03         21.58         5.59 <

   0   4   3        203.11        226.05        12.00 o

   1   4   3         56.58         64.14         9.69 o

   2   4   3        281.61        284.02        11.41 o

   3   4   3         11.76         22.47         5.34 <

   4   4   3         41.36         21.08         5.31 <

   5   4   3         87.05        106.80        10.47 o

   6   4   3        384.02        390.31        36.39 o

   7   4   3        100.36         83.31        26.38 <

   8   4   3        321.25        306.13        11.35 o

   9   4   3        139.33        173.95        12.00 o

  10   4   3          6.33          4.81         8.52 <

  11   4   3          3.02          2.69         8.96 <

  12   4   3          4.88         51.09        29.74 <

  -4   5   3         25.25         14.68         5.20 <

  -3   5   3        408.38        349.77         6.59 o

  -2   5   3          3.69          3.29         3.38 <

  -1   5   3       2017.60       2388.73        19.27 o

   0   5   3        171.03        157.66         5.26 o

   2   5   3         13.41          1.57         7.26 <

   3   5   3       1872.08       1864.72        17.50 o

   4   5   3        134.35         97.14        18.69 o

   5   5   3        203.75        238.80        10.29 o

   6   5   3         98.88         87.78        12.42 o

   7   5   3        140.93        138.08        13.32 o

   8   5   3        160.58        168.82         8.63 o

   9   5   3        292.63        418.12        13.74 o

  11   5   3         85.14         77.04        11.46 o

  12   5   3         12.49          9.85        13.70 <

  -6   6   3         52.77         51.04         4.19 o

  -5   6   3        291.71        293.22         5.35 o

  -4   6   3         68.77         83.15         4.64 o

  -3   6   3        675.22        815.87        10.60 o

  -2   6   3        464.09        409.66         8.64 o

  -1   6   3        248.45        289.38         6.58 o

   0   6   3        632.14        646.72         9.23 o

   1   6   3       1131.39       1213.47        22.57 o

   2   6   3         97.21        131.30         9.05 o

   3   6   3        194.26         99.30         6.17 o

   4   6   3         94.48         81.53         7.50 o

   5   6   3        388.30        397.05        13.42 o

   6   6   3         61.30         73.46        12.15 o

  10   6   3          5.77          6.31         8.68 <

  11   6   3        148.46        198.21        13.30 o

  12   6   3          9.36          6.11        12.10 <

  -7   7   3         35.88         30.36         1.83 o

  -5   7   3        125.79        128.00         4.53 o

  -3   7   3          7.62          4.33         5.74 <

  -2   7   3          2.28         11.77         7.62 <

  -1   7   3        515.41        631.78        12.54 o

   0   7   3          9.77         22.50         6.63 <

   1   7   3        138.41        198.65        10.87 o

   2   7   3         72.47         55.53         6.51 o

   3   7   3         27.78         28.28         9.74 <

   4   7   3          1.41          5.74        10.12 <

   5   7   3         40.55         39.89        10.75 <

  -2   8   3        132.24        175.24         9.50 o

  -1   8   3         24.86         10.23         5.51 <

   0   8   3        200.64        180.91         9.18 o

   1   8   3        148.15        157.11         9.63 o

   2   8   3         31.45         13.31         4.97 <

   3   8   3        102.56        164.03         8.99 o

   4   8   3         47.57         58.22        10.75 o

  -2   9   3        220.76        284.06         9.69 o

  -1   9   3        173.38        181.22         8.86 o

   0   9   3        149.90        195.18         9.99 o

   1   9   3         47.19         59.15         7.30 o

   2   9   3        102.75        105.58         8.10 o

   3   9   3        271.61        215.30         9.59 o

  -2  10   3        109.50        132.88         8.12 o

  -1  10   3          5.10          3.81         6.39 <

   0  10   3         97.56        107.23         9.78 o

   1  10   3         68.11         66.81         7.73 o

   2  10   3        109.10        121.64         7.81 o

   6   0   4         86.38         71.50         8.86 o

   8   0   4        953.64       1201.74        24.89 o

   4   1   4         75.49         73.84         9.70 o

   5   1   4         40.14         25.26         5.84 <

   6   1   4        149.86        176.38        15.39 o

   7   1   4        417.61        500.56        27.60 o

   8   1   4        266.65        316.22        24.55 o

   9   1   4        241.19        247.35        15.14 o

   2   2   4         20.61         31.66        15.92 <

   3   2   4          4.59          5.78         6.90 <

   4   2   4          1.19          2.14         8.77 <

   5   2   4        140.16        161.00         8.18 o

   7   2   4        229.63        242.18        10.35 o

   8   2   4        493.55        554.60        18.49 o

   1   3   4        115.00        136.91         9.89 o

   2   3   4        826.64        834.08        16.48 o

   3   3   4       1009.20       1112.04       119.19 o

   4   3   4         10.09          0.92         5.68 <

   5   3   4        239.42        283.13        29.74 o

   6   3   4        224.35        258.07        13.46 o

   7   3   4         78.82         70.17        14.14 <

   8   3   4         56.89         78.87         9.26 o

   9   3   4         34.95         40.37        10.25 <

   0   4   4         97.46         75.96         6.01 o

   1   4   4       1700.26       1804.84       110.55 o

   2   4   4        416.38        399.40        35.68 o

   3   4   4        571.08        763.75        12.61 o

   4   4   4        346.22        369.91        41.32 o

   5   4   4        775.71        829.90        31.55 o

   6   4   4        102.27         66.98        10.94 o

  10   4   4         44.93         68.96        14.12 <

  -2   5   4        159.59        123.83         6.26 o

  -1   5   4         91.73         84.58         6.44 o

   0   5   4         22.37         23.10         4.67 <

   1   5   4        766.27        741.19        17.25 o

   2   5   4          6.07          0.62         5.57 <

   3   5   4         37.47         35.16         6.50 o

   4   5   4         35.38         42.64         8.10 o

   5   5   4         15.88         14.17         9.47 <

   6   5   4          0.90          7.72        12.79 <

  -4   6   4        188.03        145.42         5.38 o

  -3   6   4         26.42         29.29         4.18 o

  -2   6   4         53.68         50.22         6.07 o

  -1   6   4        104.91        123.19         8.48 o

   0   6   4        121.19        118.92         6.73 o

   1   6   4        125.46        102.70         6.31 o

   2   6   4          4.28          0.80         5.20 <

   3   6   4         21.78         23.27         7.23 <

   4   6   4          1.57          2.13         9.27 <

   5   6   4         48.37         39.90        19.09 <

  -6   7   4         41.87         50.44         3.81 o

  -5   7   4        285.73        238.50         6.71 o

  -4   7   4         62.68         72.59         6.10 o

  -3   7   4        939.21        936.30        13.30 o

  -2   7   4        241.01        263.63         8.48 o

  -1   7   4          2.44          2.36         5.54 <

   0   7   4          0.74          3.30         8.20 <

   1   7   4        159.63        153.18        14.83 o

   2   7   4        122.02         83.10         7.67 o

   3   7   4        352.39        370.81        14.24 o

   4   7   4         11.97         28.21        11.31 <

  -6   8   4        260.30        264.24         7.17 o

  -5   8   4         57.16         52.76         5.80 o

  -4   8   4         19.30         14.89         5.62 <

  -3   8   4          1.67          1.71         7.08 <

  -2   8   4         58.84         53.16         9.71 o

  -1   8   4         96.18        103.30        22.73 <

   0   8   4        432.34        507.01        14.71 o

   1   8   4        208.35        250.27        11.75 o

   2   8   4          0.92          4.41         8.73 <

   3   8   4          2.84          2.32         9.89 <

  -1   9   4         12.84          8.15        10.51 <

   0   9   4         13.23         33.82         9.49 <

   1   9   4        132.80        135.47        10.88 o

   2   9   4         14.60          7.28        10.47 <

  -1  10   4         49.58         61.77        12.42 <

   0  10   4          8.41          5.32         9.20 <

   1  10   4         67.48         68.33         9.58 o

   2  10   4         32.72         41.45        11.19 <

   0  11   4         25.97         27.36        10.17 <

   1  11   4          2.17          1.89         9.18 <

   7   1   5         25.65         10.34         7.51 <

   4   2   5        666.17        640.83        87.92 o

   4   3   5         43.48         27.60        12.29 <

   2   4   5        360.98        366.85        36.62 o

   3   4   5         10.70          4.63        10.49 <

   0   5   5         97.09         89.29         8.95 o

   1   5   5        157.92        123.88         8.54 o

   2   5   5        125.59        116.85         9.30 o

   3   5   5        233.21        260.90        13.40 o

   0   6   5         31.07         36.61         9.43 <

   1   6   5          3.09          6.75         6.75 <

   2   6   5         24.03          2.06         7.99 <

   3   6   5        446.05        364.09        16.38 o

  -2   7   5         15.88          5.62         6.42 <

  -1   7   5          7.68          3.61         7.32 <

   0   7   5         18.64         34.87         8.36 <

   1   7   5        157.51        139.29        16.83 o

  -4   8   5         56.25         50.14         6.68 o

  -3   8   5          2.07          3.46         6.44 <

  -1   8   5        181.94        204.36        11.17 o

   0   8   5          9.52         15.60        11.26 <

   1   8   5         12.67         27.62        14.52 <

   2   8   5          1.80          4.85        12.23 <

  -3   9   5         87.41         85.81        10.89 o

  -2   9   5         81.44         68.93        12.33 o

  -1   9   5        149.45        123.61        15.79 o

   0   9   5         54.91         74.48        16.30 <

   0  10   5        180.14        212.23        19.56 o

  -1   8   6         25.77          6.15         8.89 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=0.58GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       95.47

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6355



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    11.0560

_cell_length_b     8.1780

_cell_length_c     5.5000

_cell_angle_alpha  90.000

_cell_angle_beta  100.730

_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

   3   1   0       1793.58       1574.39        11.10 o

   4   1   0          0.06          0.24         2.89 <

   5   1   0       1837.21       2164.16        18.39 o

   3   2   0        134.32        153.06         7.18 o

   4   2   0        351.22        199.43        29.27 o

   5   2   0          1.73         10.11         2.66 <

   6   2   0       1317.81       1451.53        13.04 o

   7   2   0        329.81        366.19         8.01 o

   8   2   0        107.30        148.23         7.87 o

   9   2   0          6.59          1.30         8.51 <

   4   3   0       1278.44       1506.33        55.61 o

   5   3   0        257.97        263.49         4.44 o

   6   3   0       2403.44       2447.88        14.47 o

   7   3   0       3849.85       4128.01        21.65 o

   8   3   0       1200.66       1181.92        11.86 o

   9   3   0        121.97         83.12         4.44 o

  10   3   0        996.98        875.50        11.80 o

  11   3   0        141.55         93.33         6.50 o

   5   4   0       3619.87       3947.68        20.13 o

   6   4   0        393.43        432.92         5.73 o

   7   4   0        116.30        127.59         4.21 o

   8   4   0        536.36        587.52         8.68 o

   9   4   0       1886.93       2261.50        18.87 o

  10   4   0          0.11         -0.71         4.28 <

  11   4   0         16.88         14.88         5.26 <

  12   4   0         22.60         29.13         6.14 <

   5   5   0        197.65        192.99         3.53 o

   8   5   0         43.33         39.24         3.52 o

   9   5   0         21.31         20.20         3.42 o

  10   5   0         73.38         99.23         5.31 o

  11   5   0        560.66        548.03         9.88 o

  12   5   0         48.47         44.87         5.82 o

  13   5   0        146.44        151.26         7.76 o

   2   0   1          1.15          6.74         1.48 <

   4   0   1       3100.37       4176.02        17.23 o

   6   0   1        166.24        184.35         5.89 o

   8   0   1        105.22         88.77        10.98 o

   0   1   1       3263.49       2918.12        25.69 o

   1   1   1        480.54        605.63         8.37 o

   2   1   1       6218.57       6960.18        43.05 o

   3   1   1         23.24         34.41         1.54 o

   4   1   1        123.05        104.26         7.64 o

   5   1   1        625.47        669.88        14.90 o

   6   1   1       1025.51       1042.83        22.33 o

   7   1   1        532.12        558.35         8.23 o

   8   1   1          4.07          5.81         5.93 <

   9   1   1          0.04          3.80         9.18 <

  10   1   1        680.62        718.51        13.88 o

  11   1   1         28.01         25.48         8.19 <

  -1   2   1       3815.86       4224.48        21.86 o

   0   2   1       9114.03       9263.20      2564.28 <

   1   2   1        237.29        244.47        10.44 o

   2   2   1       1504.50       1767.32       121.21 o

   3   2   1        896.02       1048.15         9.39 o

   4   2   1        642.71        646.86        10.58 o

   5   2   1        819.23        854.06         6.63 o

   6   2   1         10.35         11.45         2.86 <

   7   2   1        426.65        631.41        92.50 o

   8   2   1       3052.97       3407.91       130.59 o

   9   2   1        745.93        757.64        82.40 o

  10   2   1         79.97         86.86         6.98 o

  11   2   1         28.02         32.20         7.18 <

  12   2   1        125.74        130.14         9.81 o

  -1   3   1        129.51        197.46        10.13 o

   0   3   1        368.93        488.24        44.43 o

   1   3   1         30.55         90.00         9.85 o

   2   3   1       2780.10       3106.62        66.36 o

   3   3   1       3639.13       4487.57        31.33 o

   4   3   1        216.24        268.15         5.12 o

   5   3   1       1855.66       1895.30        47.86 o

   6   3   1        804.88        862.10        37.95 o

   7   3   1          9.31          5.22         3.14 <

   8   3   1        156.20        155.26         6.57 o

   9   3   1        257.65        310.81        28.16 o

  10   3   1         19.91         15.60         6.01 <

  11   3   1        127.08        146.97         9.11 o

  12   3   1         53.01         71.64        10.14 o

  13   3   1        167.64        276.06        14.00 o

  14   3   1          6.87          2.48        11.71 <

  -8   4   1         35.49         35.33         5.16 o

  -7   4   1         79.56         79.70         3.79 o

  -6   4   1        163.54        190.63         3.45 o

  -2   4   1        983.46       1012.89         6.38 o

  -1   4   1        116.34        115.16         2.78 o

   0   4   1         91.79         82.56         3.74 o

   1   4   1        485.14        573.17        10.36 o

   2   4   1        417.88        436.32         9.99 o

   4   4   1        359.04        417.30         6.25 o

   5   4   1          3.88          0.21         3.48 <

   6   4   1        961.15        668.93         7.05 o

   7   4   1        134.24        151.96        12.84 o

   8   4   1        174.45        208.73        14.95 o

   9   4   1         49.86         35.77         4.65 o

  10   4   1          1.96          1.20         5.22 <

  11   4   1         41.48         39.40         6.50 o

  12   4   1        128.32        133.29         8.22 o

  13   4   1         13.73          3.98         7.03 <

  14   4   1         62.51         64.14         8.72 o

 -11   5   1         55.54         69.68         4.83 o

 -10   5   1          0.69          2.60         3.92 <

  -9   5   1        492.43        523.67         6.95 o

  -8   5   1        619.76        758.90         7.12 o

  -1   5   1        595.47        656.01         7.89 o

   0   5   1        339.32        389.19         8.06 o

   5   5   1       1062.22       1171.28        10.70 o

   6   5   1        103.65        118.89         4.65 o

   7   5   1        849.06        941.07        11.76 o

   8   5   1        247.25        273.02         9.43 o

   9   5   1       1008.30       1119.00        35.56 o

  10   5   1         92.57         94.45        21.05 <

  11   5   1         50.20         36.47         6.52 o

  12   5   1         61.54         36.68         6.12 o

  13   5   1         14.31         13.75         6.84 <

  14   5   1         63.36         64.02         7.88 o

 -11   6   1        121.63        112.78         4.26 o

 -10   6   1        261.96        289.34         4.69 o

  -3   6   1        222.52        224.40         2.95 o

  -2   6   1         37.44         46.62         2.64 o

  -1   6   1       4383.57       4461.79        23.41 o

   6   6   1         21.09         22.01         3.65 o

   7   6   1        205.30        211.85         5.69 o

   8   6   1          2.73          1.06         5.33 <

   9   6   1        739.51        722.49        15.44 o

  10   6   1         12.71          2.93        13.17 <

  -3   7   1        369.97        409.66         4.91 o

  -2   7   1         59.28         68.71         4.54 o

   6   7   1         37.92         44.64         3.65 o

   7   7   1         57.36         36.58         3.06 o

   8   7   1         13.11         10.36         4.65 <

   9   7   1          2.19          0.95         6.91 <

  -3   8   1         85.46        114.70         3.70 o

  -2   8   1         80.27         79.32         5.51 o

   7   8   1        146.95        164.53         4.75 o

   8   8   1         24.64         27.13         4.21 o

  -4   9   1        596.43        641.06         4.94 o

  -3   9   1          2.19          3.68         2.65 <

   2   0   2       2534.09       2633.40        19.53 o

   4   0   2          8.47          8.95         3.18 <

   6   0   2          7.92         41.63         4.10 o

   8   0   2       3387.00       4154.11       129.17 o

  10   0   2        406.47        512.10        62.33 o

  12   0   2        345.88          0.00         1.15 <

   1   1   2        396.14        444.01         5.49 o

   2   1   2         15.74         12.16         2.15 o

   3   1   2        229.57        293.90         7.11 o

   4   1   2         10.49         17.23         2.34 o

   5   1   2        481.59        473.16        21.05 o

   6   1   2        141.40        175.15         4.15 o

   7   1   2        440.13        453.20        17.66 o

   8   1   2         77.37        114.21         4.71 o

   9   1   2         38.72         49.41         8.49 o

  10   1   2        189.91        225.50        18.67 o

  11   1   2          2.59          0.02         7.11 <

  12   1   2          0.97          3.25        11.41 <

  13   1   2        209.38          0.00         1.31 <

  14   1   2         62.59          0.00         1.42 <

   0   2   2        672.79        805.93        10.90 o

   1   2   2       1265.29       1588.78        86.64 o

   2   2   2        727.51        934.75        27.04 o

   3   2   2        469.35        599.26        97.71 o

   4   2   2         51.95         73.11         3.02 o

   5   2   2        202.75        236.29         6.28 o

   6   2   2        323.07        382.35         6.32 o

   7   2   2          0.01         -0.47         2.90 <

   8   2   2         21.72         13.23         3.66 <

   9   2   2          4.85          1.17         3.90 <

  10   2   2          1.45          6.83         4.49 <

  11   2   2          1.37          3.74         6.81 <

  12   2   2         43.77         27.76         8.92 <

  13   2   2         24.71          0.00         1.08 <

  14   2   2        231.50          0.00         1.17 <

  15   2   2          4.00          0.00         1.27 <

  -2   3   2        124.90        129.69         3.80 o

  -1   3   2         95.85        167.16         5.42 o

   0   3   2       4306.72       4499.06        16.66 o

   1   3   2       2555.74       2186.65       113.33 o

   2   3   2        943.42       1044.26        58.18 o

   3   3   2        242.01        215.30         5.55 o

   4   3   2       2258.71       2819.38        29.77 o

   5   3   2         50.53         64.38         3.98 o

   6   3   2        100.41        103.72         7.62 o

   7   3   2          3.20          3.58         2.62 <

   8   3   2       1305.59       1585.33        51.23 o

   9   3   2        200.21        221.06         8.88 o

  10   3   2         23.83         38.54         6.45 o

  11   3   2         12.95         16.95         7.40 <

  12   3   2         36.44         38.50         9.93 <

  13   3   2         36.60         25.65         9.60 <

  14   3   2         84.47          0.00         1.04 <

  15   3   2         77.21         -5.68         5.74 <

  -3   4   2       1213.74       1305.84         9.46 o

  -2   4   2        127.68        123.11         4.19 o

  -1   4   2        542.54        522.45        49.65 o

   0   4   2        371.49        358.15        16.78 o

   1   4   2        695.67        785.87        81.62 o

   2   4   2       1067.45       1181.66        17.37 o

   3   4   2       2016.04       2154.09        23.58 o

   4   4   2         41.53         31.94         5.13 o

   5   4   2        149.11        170.44         8.67 o

   6   4   2        157.83        175.50        10.48 o

   7   4   2       1258.47       1397.65        15.07 o

   8   4   2        346.72        354.12        16.35 o

   9   4   2          0.21         -0.14         4.51 <

  10   4   2        147.40        146.29         6.90 o

  11   4   2        236.23        280.39        15.18 o

  12   4   2         18.84         18.12         7.77 <

  13   4   2          7.98          4.38         8.29 <

  14   4   2          0.79         -5.41         5.41 <

  -5   5   2        555.97        560.75         5.19 o

  -4   5   2          4.66          0.04         1.71 <

  -3   5   2        636.02        727.18         7.99 o

  -2   5   2        151.03        142.77         3.40 o

  -1   5   2        433.19        508.12         6.47 o

   0   5   2        175.29        232.83        13.28 o

   1   5   2        218.36        208.48        13.62 o

   2   5   2        377.46        382.65         7.68 o

   3   5   2          2.85          6.57         3.94 <

   4   5   2          3.89          4.31        10.03 <

   5   5   2        114.59        115.31        11.12 o

   6   5   2         16.87          1.98         4.37 <

   7   5   2        610.78        752.04        12.26 o

   8   5   2         59.32         35.32         3.93 o

   9   5   2          2.13          4.19         6.59 <

  10   5   2         19.72          9.75         9.44 <

  11   5   2         27.14         35.46         6.62 o

  12   5   2          8.73         18.57         7.01 <

  13   5   2         56.86         70.85         9.69 o

  14   5   2          0.65          0.97        10.46 <

  -9   6   2         85.94         92.43         2.24 o

  -3   6   2        229.31        207.19         9.80 o

  -2   6   2        648.44        729.84         8.48 o

  -1   6   2         16.67         13.26         3.97 <

   0   6   2        311.81        319.85         7.75 o

   1   6   2        165.34        254.09         8.24 o

   2   6   2         12.02         20.65         6.45 <

   3   6   2         30.47         28.31         8.53 <

   4   6   2        264.86        321.55        11.96 o

   7   6   2        144.47        173.25         7.65 o

   8   6   2         30.23         21.78         5.47 <

   9   6   2          3.35          0.10         6.22 <

  10   6   2          6.99         -2.76         8.84 <

  11   6   2        272.49        305.30        14.51 o

  12   6   2         77.23         59.53        15.66 <

  -3   7   2        187.37        198.09         4.75 o

  -2   7   2          3.65          8.15         3.37 <

  -1   7   2       1247.88       1607.48        16.24 o

   0   7   2         19.45         18.66         5.05 <

   1   7   2       1523.72       1573.68        17.06 o

   2   7   2          1.91          3.16         7.72 <

   3   7   2        767.86        908.31        16.60 o

   8   7   2          1.06          4.13         7.40 <

   9   7   2        849.26       1045.39        15.21 o

  10   7   2          0.23          1.79         7.73 <

  11   7   2          0.49          2.22        10.01 <

  -3   8   2        650.31        635.10         8.37 o

  -2   8   2        459.51        460.97         7.67 o

  -1   8   2         21.95         30.30         4.90 o

   0   8   2         92.78         65.28         5.78 o

   1   8   2        270.92        241.96         8.17 o

  -3   9   2        177.94        206.71         5.09 o

  -2   9   2          2.66          0.58         4.02 <

  -1   9   2        397.68        437.15         9.66 o

   0   9   2         11.04         14.84         5.96 <

  -2  10   2          5.99         10.41         4.81 <

  -1  10   2         73.29         74.75         6.54 o

   4   0   3        602.10        655.36        74.51 o

   6   0   3        196.40        195.44        16.82 o

   8   0   3        442.79        463.91        28.52 o

  10   0   3        174.13        192.23         9.86 o

  14   0   3        212.22          0.00         1.49 <

   2   1   3       1508.04       1591.22        19.78 o

   3   1   3        112.74        126.75         5.83 o

   4   1   3          6.24          1.76         2.61 <

   5   1   3          8.46          9.54         3.51 <

   6   1   3        381.87        398.65         9.12 o

   7   1   3         39.94         42.35         4.03 o

   8   1   3        690.97        798.05        24.50 o

   9   1   3         59.13         64.88         4.69 o

  10   1   3         10.29          0.63         1.18 <

  11   1   3         10.62          0.16         0.81 <

   1   2   3        948.14        965.04         9.59 o

   2   2   3       4210.88       5956.38       287.30 o

   3   2   3        504.96        483.70        26.83 o

   4   2   3        653.46        685.11        34.06 o

   5   2   3       1347.02       1529.80        21.04 o

   6   2   3        483.01        576.15        30.97 o

   7   2   3        127.45        145.26         6.58 o

   8   2   3          0.87          4.23         4.26 <

   9   2   3        558.76        668.56        36.22 o

  10   2   3        776.43        748.17       268.29 <

  11   2   3         16.95          1.24         2.60 <

  -1   3   3       1228.34       1288.28        14.36 o

   0   3   3        587.60        612.69        42.52 o

   1   3   3        388.06        422.69        30.73 o

   2   3   3        234.29        282.18         6.50 o

   3   3   3        184.86        193.53        26.43 o

   4   3   3          0.60          0.47         4.23 <

   5   3   3         18.37         17.84         4.55 <

   6   3   3        172.29        174.21         6.70 o

   7   3   3        896.73       1033.78        34.09 o

   8   3   3          1.88          3.17         4.64 <

   9   3   3         59.48         25.10        14.92 <

  10   3   3         75.85         24.63        22.78 <

  11   3   3         11.83          1.35         3.13 <

  12   3   3          8.91          0.08         1.13 <

  -2   4   3        132.29        136.42         5.57 o

  -1   4   3         18.13         28.95         5.25 o

   0   4   3        191.15        219.60        10.99 o

   1   4   3         72.98         82.45         5.82 o

   2   4   3        320.43        345.52         7.13 o

   3   4   3         11.97         18.48         4.98 <

   4   4   3         53.27         47.24         6.33 o

   5   4   3         99.80        195.00        18.93 o

   6   4   3        448.13        513.49        38.57 o

   7   4   3        122.81        146.69        14.19 o

   8   4   3        336.12        362.85        58.44 o

  10   4   3          7.21          1.39         4.81 <

  11   4   3          7.82          4.46         6.63 <

  12   4   3          6.07          0.25         2.00 <

  -4   5   3         30.50         15.89         3.28 <

  -3   5   3        421.90        529.30         9.06 o

  -2   5   3         13.47         11.68         4.29 <

  -1   5   3       2221.86       2306.64       148.52 o

   0   5   3        164.80        166.21         7.75 o

   1   5   3          6.92         15.12         5.82 <

   2   5   3         30.80         14.41         5.86 <

   3   5   3       2037.56       2412.85        19.75 o

   4   5   3        129.89        150.38        20.41 o

   5   5   3        197.47        254.52        27.18 o

   6   5   3         87.74         81.12         9.55 o

   7   5   3        154.66        126.53        11.67 o

   8   5   3        193.23        109.66       108.52 <

   9   5   3        366.16        233.56       193.57 <

  10   5   3          1.44         -0.52         8.17 <

  11   5   3         90.93         85.48        11.54 o

  12   5   3         19.30         10.10        14.18 <

  13   5   3         78.08         93.82        19.54 <

  -6   6   3         50.76         52.19         3.10 o

  -5   6   3        309.87        342.06         6.47 o

  -4   6   3        106.72        125.10         5.11 o

  -3   6   3        696.65        808.24        10.57 o

  -2   6   3        544.67        550.06        10.30 o

  -1   6   3        242.14        271.78        20.01 o

   0   6   3        750.76        825.46        16.38 o

   1   6   3       1206.49       1344.10        58.23 o

   2   6   3         88.37        121.11         6.52 o

   3   6   3        234.82        231.89        29.46 o

   4   6   3        124.18        101.27         8.84 o

   5   6   3        424.27        442.74        38.13 o

   6   6   3         73.16         81.44        11.60 o

   7   6   3        332.28          0.00         1.23 <

   9   6   3        308.40        350.98        11.43 o

  10   6   3          5.54          0.00         8.39 <

  11   6   3        180.20        198.27        12.20 o

  12   6   3         14.73          6.24        12.91 <

  -8   7   3          6.99          7.21         1.25 o

  -7   7   3         34.89         42.16         2.36 o

  -6   7   3          0.14         -0.41         2.49 <

  -5   7   3        132.56        171.00         5.61 o

  -4   7   3          0.00          0.71         4.72 <

  -3   7   3         14.98         11.78         5.90 <

  -2   7   3          1.66          1.64         3.64 <

  -1   7   3        523.85        581.72         8.69 o

   0   7   3         10.58         24.45         5.09 <

   1   7   3        130.58        141.43         9.31 o

   2   7   3         71.87         81.24        12.97 o

   3   7   3         40.95         29.63         8.63 <

   4   7   3          1.87          0.97         8.62 <

   5   7   3         54.92         66.00        10.68 o

   6   7   3         53.84          0.00         1.18 <

  -2   8   3        136.08        162.12         6.86 o

  -1   8   3         15.48          8.25         5.10 <

   0   8   3        232.45        211.97         8.32 o

   1   8   3        162.21        164.77         8.91 o

   2   8   3         34.41         41.37         8.73 <

   3   8   3        139.65        186.73        11.47 o

   4   8   3         51.06         57.59         9.04 o

  -2   9   3        266.20        330.41         9.47 o

  -1   9   3        176.27        172.48         7.87 o

   0   9   3        179.69        222.41         8.67 o

   1   9   3         63.03         93.33         7.89 o

   2   9   3        113.20        144.32        10.09 o

   3   9   3        279.43        329.98        13.46 o

  -2  10   3        134.27        176.90         8.07 o

  -1  10   3          8.85         18.33         6.34 <

   0  10   3        103.33        103.78         7.63 o

   1  10   3         69.10         71.20         8.93 o

   2  10   3        131.86        230.00        12.14 o

   6   0   4        126.65        121.70        26.77 <

   8   0   4       1040.06        571.85       620.07 <

   4   1   4        110.22        111.81        11.82 o

   5   1   4         32.93         41.95         6.28 o

   6   1   4        164.02        173.16         5.85 o

   7   1   4        501.46        546.73        14.93 o

   8   1   4        343.15        335.85        31.12 o

   2   2   4         11.78         13.42        11.59 <

   3   2   4          1.25          8.63         6.67 <

   4   2   4          2.69          0.67         6.01 <

   5   2   4        161.56        192.46         7.96 o

   6   2   4          0.76         -0.14         5.66 <

   7   2   4        246.02        285.78        14.10 o

   8   2   4        514.75        403.56       184.03 <

   9   2   4         12.89          0.15         0.78 <

   1   3   4        106.43        121.36         8.50 o

   2   3   4        837.14        874.57        11.64 o

   3   3   4       1166.62       1391.16        61.09 o

   4   3   4          5.18         -0.81         5.40 <

   5   3   4        236.64        317.39        27.12 o

   6   3   4        237.54        268.14        22.62 o

   7   3   4        113.82          7.58        35.75 <

  13   3   4          0.00          0.00         2.20 <

   0   4   4         89.43         81.02         6.87 o

   1   4   4       1902.23       2122.14        17.26 o

   2   4   4        450.23        520.64        28.62 o

   3   4   4        594.51        608.50        19.71 o

   4   4   4        351.30        397.49        17.32 o

   5   4   4        901.04        880.60        14.65 o

   6   4   4        113.93         12.95        50.61 <

  -2   5   4        191.74        205.70         8.45 o

  -1   5   4        114.36        138.82         8.83 o

   0   5   4         17.18         19.55         5.38 <

   1   5   4        746.48        639.34       210.60 <

   2   5   4          5.40          0.39         5.42 <

   3   5   4         39.34         47.77         6.65 o

   4   5   4         40.07         44.34         6.68 o

   5   5   4         27.67         35.79         8.37 <

   6   5   4          1.26          0.48         3.61 <

  12   5   4         11.34          0.00         1.41 <

  -4   6   4        216.27        253.73         8.46 o

  -3   6   4         51.44         53.58         7.26 o

  -2   6   4         51.64         59.87         8.05 o

  -1   6   4         95.87         68.43         4.70 o

   0   6   4        133.47        148.31         9.90 o

   1   6   4        160.45        153.71         7.43 o

   2   6   4          5.48          0.89         5.84 <

   3   6   4         19.05         27.93         7.14 <

   4   6   4          1.28          1.83         7.48 <

   5   6   4         53.94          6.10        32.00 <

   9   6   4        173.59          0.00         1.92 <

  10   6   4         17.30          0.00         2.32 <

  -5   7   4        321.35        336.87         8.25 o

  -4   7   4         72.00         58.63         5.27 o

  -3   7   4        993.26       1118.71        15.00 o

  -2   7   4        298.45        351.72        10.56 o

  -1   7   4          1.48          2.18         4.69 <

   0   7   4          2.01          3.60         5.51 <

   1   7   4        154.98        149.85         7.14 o

   2   7   4        163.86        140.80         7.59 o

   3   7   4        421.72        402.60        11.42 o

   4   7   4         20.18         38.83        16.50 <

   7   7   4        235.54          0.00         1.59 <

   8   7   4         36.43          0.00         1.84 <

  -6   8   4        295.33        320.61         7.76 o

  -5   8   4         50.00         52.85         6.28 o

  -4   8   4         24.05         21.13         6.97 <

  -3   8   4          1.13         -0.60         7.54 <

  -2   8   4         73.84         72.47         9.24 o

  -1   8   4         91.99         99.49         6.51 o

   0   8   4        502.98        548.84        62.71 o

   1   8   4        231.62        258.83         9.49 o

   2   8   4          3.44          3.32         7.72 <

   3   8   4          1.80          3.86         8.82 <

   4   8   4        341.28         25.83       133.79 <

   5   8   4        102.67          0.00         1.27 <

   6   8   4        123.10          0.00         1.45 <

   7   8   4         28.04          0.00         1.76 <

  -3   9   4          4.37         -1.29        15.31 <

  -2   9   4          0.12          0.51        16.60 <

  -1   9   4         11.86         15.92         7.15 <

   0   9   4         26.03         34.77         7.76 <

   1   9   4        152.15        158.31        10.35 o

   2   9   4         10.67         17.39         8.71 <

   3   9   4          4.03          0.00         1.02 <

   4   9   4          1.78          0.00         1.14 <

   5   9   4         21.60          0.00         1.33 <

  -1  10   4         60.75         49.85         7.70 o

   0  10   4          9.41         26.28         7.75 <

   1  10   4         79.38         76.61        10.12 o

   2  10   4         41.15         82.72         8.81 o

   3  10   4         24.61          0.00         1.03 <

   4  10   4        222.91          0.00         1.24 <

   0  11   4         32.21         27.44         9.26 <

   1  11   4          5.45          6.35         8.74 <

  12   0   5          0.04          0.00         2.63 <

   4   2   5        739.27        720.90        13.92 o

   5   2   5          9.52          0.38         1.77 <

   7   2   5        206.89          0.00         1.41 <

   3   3   5          4.97         -1.68         6.76 <

   4   3   5         61.12          6.59        22.66 <

   2   4   5        383.85        396.12        14.97 o

   3   4   5          2.74          3.57         5.79 <

   4   4   5          2.65          0.26         1.19 <

  11   4   5          2.43          0.00         4.13 <

   0   5   5         98.85         90.03        12.57 o

   1   5   5        176.00        159.72         9.87 o

   2   5   5        155.55        133.65         8.01 o

   3   5   5        300.29        104.04       143.19 <

   5   5   5        292.16          3.49         7.01 <

  10   5   5         13.52          0.00         4.07 <

   0   6   5         34.08         47.06         8.93 o

   1   6   5          2.11          0.67         5.12 <

   2   6   5         24.14          1.47         7.78 <

   3   6   5        504.39        163.58       224.57 <

  -3   7   5          1.75          2.52         7.78 <

  -2   7   5         21.21         12.06         6.58 <

  -1   7   5          2.99          2.99         7.80 <

   0   7   5         35.31         67.21        10.47 o

   1   7   5        186.06        185.39         8.73 o

   8   7   5          0.03          0.00         4.59 <

  -4   8   5         71.51         69.37         7.58 o

  -3   8   5          0.35          0.12         7.22 <

  -2   8   5          0.62          1.10         8.61 <

  -1   8   5        237.78        310.44        14.30 o

   0   8   5         12.84         13.33         7.69 <

   1   8   5         10.81         23.52         8.16 <

   2   8   5          4.62         -2.63        10.69 <

   7   8   5        155.95          0.00         4.84 <

  -3   9   5        107.14        113.39        12.33 o

  -2   9   5        110.46        114.75        13.75 o

  -1   9   5        166.00        182.22        15.74 o

   0   9   5         67.65         62.44         9.01 o

   1   9   5         45.10          2.50        26.17 <

  -1  10   5         24.94         17.83        25.07 <

   0  10   5        222.20        237.61        45.74 o

   1  10   5          5.07          0.00         1.09 <

  10   0   6         10.20          0.00         2.09 <

   8   1   6        171.96          0.00         1.45 <

  10   1   6         24.84          0.00         2.23 <

   9   3   6          3.01          0.00         2.45 <

   4   4   6         52.11          0.00         1.36 <

   3   5   6          7.87          0.00         1.22 <

   7   5   6          4.49          0.00         2.31 <

   8   5   6          2.04          0.00         2.83 <

   2   6   6        323.06          0.00         1.20 <

   6   6   6          2.21          0.00         2.39 <

   7   6   6         25.33          0.00         2.76 <

   0   7   6         10.72          0.00         1.04 <

   1   7   6        131.80          0.00         1.30 <

   2   7   6          0.01          0.00         1.43 <

  -1   8   6         36.87         26.39        11.21 <

   0   8   6         10.20          0.00         1.26 <

   1   8   6        177.62          0.00         1.46 <

  -1   9   6          4.27          0.00         1.38 <

   0   9   6         23.26          0.00         1.61 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=1.35GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       94.59

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6471



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    11.0030

_cell_length_b     8.1240

_cell_length_c     5.4650

_cell_angle_alpha  90.000

_cell_angle_beta  100.640

_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

   3   1   0       1720.17       1507.97        10.71 o

   4   1   0          0.50          0.26         2.47 <

   5   1   0       1879.07       2168.84        18.04 o

   3   2   0        141.81        133.27         8.30 o

   4   2   0        409.45        148.63        57.00 <

   5   2   0          0.80          5.37         2.18 <

   6   2   0       1263.05       1455.48        13.20 o

   7   2   0        347.37        373.80         8.32 o

   8   2   0        111.52        138.75         8.39 o

   4   3   0       1218.62       1256.68         5.51 o

   5   3   0        228.57        198.42        22.82 o

   6   3   0       2394.51       2180.63        12.43 o

   7   3   0       3880.88       3204.87        17.00 o

   8   3   0       1181.96       1027.77        10.01 o

   9   3   0        130.22         76.17         3.04 o

  10   3   0        942.09        674.66         9.03 o

  11   3   0        134.42         74.48         4.47 o

   5   4   0       3592.26       4707.55        24.17 o

   6   4   0        330.98        272.70         3.91 o

   7   4   0        113.41        157.97         4.00 o

   8   4   0        449.90        418.16         6.60 o

   9   4   0       1781.69       1901.73        15.14 o

  10   4   0          4.85          1.92         3.72 <

  11   4   0         11.49         12.30         4.25 <

  12   4   0         33.16         35.06         5.46 o

   8   5   0         48.27         45.16         3.77 o

   9   5   0         25.16         24.45         3.16 o

  10   5   0         82.11         97.38         4.67 o

  11   5   0        512.09        393.88         7.35 o

  12   5   0         46.02         37.58         3.67 o

  13   5   0        142.25        102.94         5.13 o

   2   0   1          1.64         10.04         2.99 <

   4   0   1       3013.57       3590.48       119.91 o

   6   0   1        166.75        183.90         6.03 o

   8   0   1         75.38         73.44        11.18 o

   0   1   1       3105.43       2700.98        30.22 o

   1   1   1        502.42        540.35         5.50 o

   2   1   1       6139.60       6471.29        54.31 o

   3   1   1         29.20         37.54         3.75 o

   4   1   1        123.90        107.11         5.59 o

   5   1   1        636.29        665.49        16.96 o

   6   1   1       1130.04       1036.94        18.61 o

   7   1   1        554.40        539.25        16.73 o

   8   1   1          0.49          6.87         3.68 <

  10   1   1        693.56        469.37         9.18 o

  11   1   1         29.94         19.19         4.77 <

  -1   2   1       3722.02       5841.97       232.48 o

   0   2   1       8946.85       8013.29       409.44 o

   1   2   1        280.29        235.34        25.23 o

   2   2   1       1344.17       1460.76        73.57 o

   3   2   1        880.51        981.88        27.82 o

   4   2   1        565.48        520.72        27.94 o

   5   2   1        872.47        876.35        30.11 o

   6   2   1         13.82         18.32         2.56 o

   7   2   1        426.17        513.29        36.31 o

   8   2   1       2894.04       3336.61       142.53 o

   9   2   1        753.95        724.26        10.71 o

  10   2   1         79.21         68.39         6.56 o

  11   2   1         27.15         32.46         6.68 <

  12   2   1        110.80        126.98         9.32 o

  -1   3   1        126.79        156.89         9.90 o

   0   3   1        352.90        325.82        90.49 <

   1   3   1         53.11         93.58         3.81 o

   2   3   1       2746.62       2746.11       127.07 o

   3   3   1       3586.25       3840.46       110.02 o

   4   3   1        189.55        164.05         2.93 o

   5   3   1       1845.23       2094.76        10.55 o

   6   3   1        799.18        729.78        13.57 o

   7   3   1         10.67          7.11         3.21 <

   8   3   1        139.82        123.89         5.73 o

   9   3   1        234.79        232.51        22.33 o

  10   3   1          8.73         11.88         5.02 <

  11   3   1        130.04        162.41         9.29 o

  12   3   1         55.45        101.44         9.98 o

  13   3   1        159.83        224.74        11.26 o

  -8   4   1         28.78         23.91         5.96 <

  -7   4   1         61.26         59.76         4.10 o

  -6   4   1        226.70        232.52         3.89 o

  -2   4   1       1201.95       1201.85         6.38 o

  -1   4   1        117.24        102.61         2.63 o

   0   4   1         87.24         76.85         3.94 o

   1   4   1        492.50        514.61         9.17 o

   2   4   1        344.06        360.23         9.61 o

   4   4   1        351.63        367.57         5.42 o

   5   4   1          3.89          0.49         2.45 <

   6   4   1        986.73        735.59         7.41 o

   7   4   1        161.26        177.23        20.20 o

   8   4   1        171.29        188.00         8.12 o

   9   4   1         47.48         42.22         5.77 o

  10   4   1          4.94          2.86         5.02 <

  11   4   1         40.48         46.59         6.00 o

  12   4   1        136.35        117.50         6.85 o

  13   4   1         17.32         11.31         5.05 <

  14   4   1         45.95         43.36         5.53 o

 -11   5   1         57.53         47.65         3.68 o

  -8   5   1        562.29        579.15         5.55 o

  -2   5   1        239.49        303.52         3.95 o

  -1   5   1        567.21        665.28         7.45 o

   0   5   1        307.10        367.30         7.68 o

   5   5   1       1085.53        854.33         7.14 o

   6   5   1         90.95        101.99         4.47 o

   7   5   1        882.56        770.09         9.91 o

   8   5   1        227.39        257.47         9.04 o

   9   5   1        989.87       1012.07        45.30 o

  10   5   1         75.49         79.25        14.00 o

  11   5   1         51.95         39.65         5.49 o

  12   5   1         59.75         35.10         5.62 o

  13   5   1         15.92         16.04         5.73 <

  14   5   1         61.35         59.93         7.22 o

 -11   6   1        108.34         76.11         3.54 o

 -10   6   1        287.09        334.17         4.54 o

  -3   6   1        213.85        177.36         2.34 o

  -2   6   1         43.21         36.11         1.77 o

  -1   6   1       4094.64       4100.03        21.74 o

   6   6   1         24.28         22.66         3.13 o

   7   6   1        162.32        167.62         5.30 o

   8   6   1          5.57         10.33         5.46 <

   9   6   1        689.93        640.95        14.92 o

  -3   7   1        378.79        379.90         4.42 o

  -2   7   1         49.47         48.87         3.93 o

  -1   7   1        330.65        333.57         8.00 o

   6   7   1         20.13         25.12         2.92 o

   7   7   1         45.64         29.02         2.30 o

   8   7   1         10.85          8.67         4.57 <

   9   7   1          3.32          2.54         7.40 <

  -3   8   1         90.82        115.48         3.29 o

  -2   8   1         62.75         62.19         4.63 o

   7   8   1        163.68        134.75         3.65 o

   8   8   1         29.85         31.96         4.33 o

  -3   9   1          9.74         15.55         2.69 o

   2   0   2       2354.47       2530.98        53.52 o

   4   0   2         12.08         11.60         2.43 <

   6   0   2          6.48         25.54         4.11 o

   8   0   2       3501.43       3530.62        68.25 o

  10   0   2        368.10        469.27        24.15 o

   1   1   2        468.89        575.00        95.10 o

   2   1   2         22.93         13.51         4.66 <

   3   1   2        229.24        250.56        10.24 o

   4   1   2          9.52         14.62         1.88 o

   5   1   2        494.17        505.01        12.44 o

   6   1   2        113.51        145.06         5.94 o

   7   1   2        430.95        399.64        25.87 o

   8   1   2         65.29         71.27         5.20 o

   9   1   2         45.54         48.39         4.78 o

  10   1   2        178.20        237.64        23.95 o

  11   1   2          4.13          9.19         5.63 <

  12   1   2          1.11          2.03         8.20 <

   0   2   2        636.88        804.75       127.29 o

   1   2   2       1247.67       1498.77        71.10 o

   2   2   2        665.69        681.84       101.53 o

   3   2   2        473.79        644.01       116.98 o

   4   2   2         45.33         58.60         3.55 o

   5   2   2        184.68        207.84         7.34 o

   6   2   2        386.61        370.00        17.22 o

   7   2   2          0.12          0.26         5.06 <

   8   2   2          9.97          8.85         3.13 <

   9   2   2          3.76          2.09         3.88 <

  10   2   2          0.34          5.90         3.53 <

  11   2   2          0.99          4.01         4.72 <

  12   2   2         55.29         23.81         5.99 <

  -2   3   2        118.75         89.57         3.38 o

  -1   3   2         73.36        103.49        12.27 o

   0   3   2       4303.83       4130.66        48.00 o

   1   3   2       2630.05       1693.08        37.91 o

   2   3   2        924.49        923.70        18.71 o

   3   3   2        238.69        189.96        15.12 o

   4   3   2       2256.47       2622.18        81.10 o

   5   3   2         63.91         64.64         7.85 o

   6   3   2         88.00         72.73         2.75 o

   7   3   2          1.18          5.60         2.18 <

   8   3   2       1241.37       1283.23        56.65 o

   9   3   2        200.03        199.06        11.57 o

  10   3   2         29.09         37.28         5.70 o

  11   3   2         11.42         18.20         6.99 <

  12   3   2         35.40         37.97         7.36 o

  13   3   2         33.08         20.65         6.58 <

  -3   4   2       1169.62        956.55         6.93 o

  -2   4   2        153.79        125.54         3.63 o

  -1   4   2        574.42        415.51       107.38 <

   0   4   2        387.36        305.06        25.53 o

   1   4   2        619.56        696.91        22.26 o

   2   4   2        867.76        890.02        14.66 o

   3   4   2       2007.79       1880.44        51.21 o

   4   4   2         36.05         25.76         6.16 <

   5   4   2        135.49        151.06        21.19 o

   6   4   2        120.87        155.04        24.17 o

   7   4   2       1225.16       1406.23        94.13 o

   8   4   2        359.66        353.53         6.29 o

  10   4   2        118.97        122.75         7.15 o

  11   4   2        216.58        254.83        13.50 o

  12   4   2         21.50         16.68         6.54 <

  13   4   2         12.35          1.85         6.81 <

  -5   5   2        533.57        302.24         2.67 o

  -3   5   2        626.04        678.85         7.11 o

  -2   5   2        143.81        184.19        62.37 <

  -1   5   2        426.75        432.70         7.87 o

   0   5   2        205.59        247.43        22.30 o

   1   5   2        208.20        199.36        13.54 o

   2   5   2        405.66        391.14        18.08 o

   3   5   2          1.01          1.45         2.25 <

   4   5   2          4.91          9.48         8.15 <

   5   5   2        122.02         93.17         8.85 o

   6   5   2         21.60          6.06         2.82 <

   7   5   2        550.95        617.55        10.07 o

   8   5   2         52.32         33.53         3.71 o

   9   5   2          2.75          4.76         6.52 <

  10   5   2         15.58          9.08         8.08 <

  11   5   2         31.28         36.15         6.77 o

  12   5   2          7.41         14.86         5.92 <

  13   5   2         57.34         79.84        37.51 <

  -9   6   2         83.49         99.43         2.25 o

  -3   6   2        268.32        255.48        10.05 o

  -2   6   2        644.83        684.33        39.06 o

  -1   6   2          5.29          2.38         1.75 <

   0   6   2        294.63        287.83        51.06 o

   1   6   2        183.45        278.65         8.16 o

   2   6   2          8.19         14.75         3.41 <

   3   6   2         14.38         13.90         6.66 <

   4   6   2        277.75        304.71        10.36 o

   7   6   2        199.51        201.44         6.76 o

   8   6   2         37.09         32.93         5.12 o

   9   6   2          6.00          1.32         5.11 <

  10   6   2          6.27          1.95         7.54 <

  11   6   2        298.54        313.17        13.87 o

  12   6   2         75.78         76.24        20.93 <

  -3   7   2        211.71        217.68         3.97 o

  -2   7   2          0.39          2.71         3.26 <

  -1   7   2       1173.48       1541.03        14.68 o

   0   7   2         34.46         40.38         4.55 o

   1   7   2       1550.95       1437.16        14.67 o

   2   7   2          1.75          2.22         5.40 <

   3   7   2        732.37        836.12        14.75 o

   9   7   2        849.45        920.98        13.52 o

  10   7   2          2.88          0.46         8.05 <

  -3   8   2        534.48        709.24         8.46 o

  -2   8   2        485.07        451.31         6.77 o

  -1   8   2         25.57         28.75         4.52 o

   0   8   2         91.56         97.69         5.88 o

   1   8   2        205.66        160.17         6.06 o

  -3   9   2        211.47        205.47         4.40 o

  -2   9   2          2.26          0.59         2.03 <

  -1   9   2        399.53        428.36         8.62 o

   0   9   2         10.50          4.82         4.95 <

  -2  10   2         15.23          7.49         2.32 <

  -1  10   2         67.54         70.72         6.02 o

   4   0   3        525.53        673.70        20.42 o

   6   0   3        259.46        240.37        22.99 o

   8   0   3        401.82        438.95        14.63 o

  10   0   3        161.65         87.48        76.18 <

   2   1   3       1425.10       1436.16        32.47 o

   3   1   3        107.44        130.61         5.59 o

   4   1   3          9.73          6.33         1.84 <

   5   1   3          5.26          5.36         2.64 <

   6   1   3        367.91        377.44        12.08 o

   7   1   3         44.35         30.16         3.10 o

   8   1   3        720.72        780.26        20.69 o

   9   1   3         54.26         59.56         5.03 o

  10   1   3         16.15         17.15         6.34 <

  11   1   3          9.25          4.36        16.86 <

   1   2   3        970.71        883.45        28.25 o

   2   2   3       4223.72       5690.40       637.24 o

   3   2   3        542.16        505.67        23.23 o

   4   2   3        577.02        501.81        96.85 o

   5   2   3       1342.07        974.23       123.22 o

   6   2   3        477.93        556.75        33.82 o

   7   2   3        145.37        168.05        17.04 o

   8   2   3          1.61          1.16         3.58 <

   9   2   3        521.29        515.14        19.51 o

  10   2   3        707.73        755.48        48.18 o

  11   2   3         18.89         10.79        12.88 <

  -1   3   3       1210.72       1241.90        13.82 o

   0   3   3        632.27        517.05        36.19 o

   1   3   3        359.46        335.87        53.15 o

   2   3   3        169.57        180.14         7.36 o

   3   3   3        170.88        173.32        32.87 o

   4   3   3          1.89          1.29         4.27 <

   5   3   3         12.44         15.20         3.94 <

   6   3   3        135.90        141.70        12.72 o

   7   3   3        880.47        963.55        30.24 o

   8   3   3          1.18          3.21         3.78 <

   9   3   3         48.10         48.81         5.28 o

  10   3   3         92.97        125.70        25.88 <

  11   3   3          7.78          3.84         6.25 <

  12   3   3         10.33          5.64        14.47 <

  -2   4   3        120.42        127.25         4.69 o

  -1   4   3         10.55         18.47         4.95 <

   0   4   3        173.41        216.60        36.51 o

   1   4   3         93.80         81.78         3.47 o

   2   4   3        326.79        362.44         6.24 o

   3   4   3          9.43         13.11         3.09 <

   4   4   3         60.30         58.63         5.75 o

   5   4   3        117.27        184.99        10.22 o

   6   4   3        523.90        539.59        57.70 o

   7   4   3         93.17        106.12         5.55 o

   8   4   3        288.52        345.71        10.85 o

   9   4   3        131.94        127.87         8.36 o

  10   4   3          9.69         19.36         7.93 <

  12   4   3          7.73          0.82        13.79 <

  -4   5   3         17.96         15.22         2.90 o

  -3   5   3        379.16        464.16         8.43 o

  -2   5   3         19.34         15.67         3.59 <

  -1   5   3       2250.85       2134.18       195.42 o

   0   5   3        123.42        112.84         4.10 o

   1   5   3          0.06          3.04         3.44 <

   2   5   3         47.56         26.53         2.93 o

   3   5   3       2009.00       2223.03        70.86 o

   4   5   3        101.71        131.16        21.86 o

   5   5   3        152.19        185.65         8.94 o

   6   5   3         81.29         72.41        10.83 o

   7   5   3        152.56        143.66        10.52 o

   8   5   3        188.72        189.35         8.21 o

   9   5   3        407.24        306.02         7.95 o

  11   5   3         87.98         83.02        11.23 o

  12   5   3         19.16         20.06        14.16 <

  13   5   3         85.63         89.25        21.59 <

  -6   6   3         44.07         34.01         2.15 o

  -5   6   3        234.86        264.99         5.39 o

  -4   6   3        128.58        146.45         4.68 o

  -3   6   3        630.88        653.08         8.56 o

  -2   6   3        599.11        582.54         9.82 o

  -1   6   3        159.19        194.38        12.54 o

   0   6   3        821.36        864.60        50.25 o

   1   6   3       1073.18       1136.84        25.08 o

   2   6   3         68.92         78.49         7.53 o

   3   6   3        279.50        329.99        90.26 <

   4   6   3        125.18        124.81        10.44 o

   5   6   3        365.16        330.17        10.91 o

   6   6   3         81.08         96.09         9.65 o

   9   6   3        250.97        240.20         8.62 o

  10   6   3          1.89          0.55         7.26 <

  11   6   3        161.55        203.41        12.70 o

  -8   7   3          9.15          8.54         1.17 o

  -7   7   3         25.43         22.25         1.93 o

  -5   7   3        127.91        159.05         5.41 o

  -3   7   3         24.68         21.52         5.97 <

  -2   7   3          0.16          2.46         3.09 <

  -1   7   3        534.64        549.41        19.32 o

   0   7   3         16.64         26.20         4.48 o

   1   7   3         97.89         70.42        16.86 <

   2   7   3         56.84         65.89         6.54 o

   3   7   3         45.80         31.46        14.21 <

   4   7   3          1.01          0.64         5.47 <

   5   7   3         67.66         77.06         7.68 o

  -2   8   3        114.42        209.96         8.74 o

  -1   8   3          9.65          0.65         3.91 <

   0   8   3        215.24        211.55         7.56 o

   1   8   3        186.49        150.86         6.64 o

   2   8   3         42.88         67.29         9.33 o

   3   8   3        144.55        205.75         9.89 o

   4   8   3         48.09         54.73         9.01 o

  -2   9   3        260.81        311.35         9.33 o

  -1   9   3        147.56        142.81         7.33 o

   0   9   3        199.82        231.53         7.31 o

   1   9   3         62.41         87.27         6.88 o

   2   9   3         98.24        124.33         9.85 o

   3   9   3        231.15        196.98        10.47 o

  -2  10   3        149.50        209.34         7.90 o

  -1  10   3         10.19         14.31         5.46 <

   0  10   3         81.66         54.97         5.21 o

   1  10   3         46.23         39.18         6.79 o

   2  10   3        122.70        223.75        10.79 o

   6   0   4        148.98        154.33        17.32 o

   8   0   4        904.04        981.67        20.78 o

   4   1   4        122.99        133.26         6.27 o

   5   1   4         32.73         27.67         5.30 o

   6   1   4        152.48        160.19         8.89 o

   7   1   4        536.73        552.68        12.66 o

   8   1   4        383.26        276.70        76.49 <

   9   1   4        256.49        289.78        12.96 o

   2   2   4          7.61          1.14         4.15 <

   3   2   4          0.04          1.74         8.04 <

   4   2   4          2.12          0.98         5.26 <

   5   2   4        165.97        148.02         5.47 o

   7   2   4        218.58        238.47        11.11 o

   8   2   4        496.05        529.80        25.26 o

   9   2   4         13.15          2.72         8.86 <

   1   3   4         66.11         60.18         4.82 o

   2   3   4        744.11        734.50         9.71 o

   3   3   4       1217.08       1466.55        64.98 o

   4   3   4          3.48          1.68         8.94 <

   5   3   4        199.09        257.01        24.00 o

   6   3   4        244.59        280.36        55.17 o

   7   3   4        122.72        130.04        12.55 o

   8   3   4        117.25        143.93        12.12 o

   9   3   4         64.01         56.15         7.66 o

   0   4   4         56.46         47.53         6.10 o

   1   4   4       1954.79       2122.42        14.88 o

   2   4   4        496.95        557.57        44.21 o

   3   4   4        479.82        444.44        78.69 o

   4   4   4        290.86        305.75        16.04 o

   5   4   4        891.51        956.08        60.47 o

   6   4   4        108.48         94.87        15.45 o

   9   4   4        473.59        487.08        15.20 o

  10   4   4         41.85         57.34         6.44 o

  -2   5   4        184.95        198.83         7.62 o

  -1   5   4        131.80        143.62         6.92 o

   0   5   4         19.81         19.93         4.08 <

   1   5   4        626.27        543.09       207.21 <

   3   5   4         37.57         41.31        10.18 <

   4   5   4         40.84         38.43         7.05 o

   5   5   4         37.35         32.21         7.34 <

  -4   6   4        215.19        270.09         7.91 o

  -3   6   4         64.02         61.10         5.31 o

  -2   6   4         40.26         47.23         6.58 o

  -1   6   4         98.85         79.12         4.89 o

   0   6   4        146.13        168.36        16.67 o

   1   6   4        193.27        178.47         7.63 o

   2   6   4          4.90          1.12         5.04 <

   3   6   4         21.11         23.99         6.22 <

   4   6   4          0.39          1.05         5.98 <

   5   6   4         70.72         76.02        14.45 o

  -5   7   4        322.59        356.91         8.04 o

  -4   7   4         62.04         57.72         4.74 o

  -3   7   4        924.69        960.02        13.08 o

  -2   7   4        312.86        332.31         9.58 o

   0   7   4          6.93          3.29         5.61 <

   1   7   4        124.55        108.02         5.72 o

   2   7   4        181.83        177.81        29.84 o

   3   7   4        406.51        329.84        26.82 o

   4   7   4         34.28         30.80        15.24 <

  -6   8   4        284.45        256.09         7.03 o

  -5   8   4         30.62         22.01         5.61 <

  -4   8   4         23.90         26.89         6.30 <

  -3   8   4          2.48          1.30         7.37 <

  -2   8   4         78.44         78.35         9.28 o

  -1   8   4         71.35         72.40         4.89 o

   0   8   4        455.24        535.67        93.81 o

   1   8   4        215.01        238.36        17.20 o

   2   8   4          5.43         20.41         9.39 <

   3   8   4          0.04          1.87         8.52 <

  -3   9   4          9.29          5.62        16.79 <

  -1   9   4         16.48         14.76         5.93 <

   0   9   4         27.20         27.98         6.68 <

   1   9   4        149.76        139.05        29.77 <

   2   9   4          7.22          8.47         7.68 <

  -1  10   4         64.26         72.23         8.56 o

   0  10   4         12.70         19.88         6.53 <

   1  10   4         83.40         80.70         8.55 o

   0  11   4         23.92         26.95         6.70 <

   4   2   5        687.12        678.45        19.72 o

   5   2   5         16.50         11.69         8.98 <

   3   3   5          7.22          1.88         5.53 <

   4   3   5         79.32         66.63         8.51 o

   2   4   5        370.26        299.12        12.20 o

   3   4   5          1.50          2.52         5.77 <

   0   5   5         83.22         72.24        10.60 o

   1   5   5        186.29        180.90        10.74 o

   2   5   5        152.36        126.95        11.51 o

   3   5   5        327.37        285.56        12.72 o

   0   6   5         32.35         38.46         8.54 <

   1   6   5          0.03          0.17         6.29 <

   2   6   5         30.26          3.14         6.67 <

   3   6   5        440.88        422.00        17.22 o

  -3   7   5          0.81          2.91         7.83 <

  -2   7   5         16.51          4.30         6.22 <

  -1   7   5          0.25          1.70         6.56 <

   0   7   5         37.10         33.69         8.96 <

   1   7   5        193.79        179.83        10.18 o

  -4   8   5         63.85         49.18         6.01 o

  -2   8   5          0.39          0.21         8.81 <

  -1   8   5        280.87        334.75        14.08 o

   0   8   5          9.56          5.47        11.25 <

   1   8   5          8.96         15.99         6.84 <

  -3   9   5         95.88        113.08        11.99 o

  -2   9   5        120.20        108.31        13.31 o

  -1   9   5        151.93        149.60        14.32 o

   0   9   5         64.09         64.87        10.30 o

   1   9   5         30.92         26.25        22.30 <

  -1  10   5         22.18         17.97        26.15 <

   0  10   5        208.60        228.86        25.83 o

  -1   8   6         42.66         41.61        11.66 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=3.44GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       94.22

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6684



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    10.8600

_cell_length_b     7.9850

_cell_length_c     5.3760

_cell_angle_alpha  90.000

_cell_angle_beta  100.550

_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

   3   1   0       1845.30       1164.61        26.64 o

   5   1   0       2032.56       1285.57        41.80 o

   3   2   0         87.71         94.10        17.03 o

   4   2   0        367.46        342.99        10.74 o

   6   2   0       1167.73       1218.05        33.05 o

   7   2   0        292.93        357.50        29.73 o

   8   2   0         98.94        113.02        45.09 <

   4   3   0       1107.42       1076.69       247.97 <

   5   3   0        202.29        207.60         9.27 o

   6   3   0       2523.25       2560.22        27.76 o

   7   3   0       4323.77      11175.36       106.84 o

   8   3   0       1094.24       1294.18        28.64 o

   9   3   0        145.34        159.41        27.32 o

  10   3   0       1050.61       1146.43        34.71 o

  11   3   0        195.60        171.53        34.37 <

   6   4   0        211.99        232.51         8.52 o

   7   4   0        143.61        128.86        10.72 o

   8   4   0        353.50        343.62        15.86 o

   9   4   0       1895.65       1687.90        28.71 o

  10   4   0         21.01         10.91        12.49 <

  11   4   0          5.21          4.03        14.34 <

  12   4   0         56.26         60.57        21.51 <

   8   5   0         61.81         30.89         8.58 <

   9   5   0         47.16         42.84        10.39 <

  10   5   0         96.88        134.11        16.20 o

  11   5   0        475.25        485.15        22.28 o

  12   5   0         64.41         77.04        21.21 <

  13   5   0        127.68        121.83        21.89 o

   2   0   1         17.59         23.07         3.91 o

   4   0   1       3255.39       4237.37       322.83 o

   6   0   1        105.65        144.65        68.09 <

   8   0   1         85.39         87.79        38.94 <

   0   1   1       2862.64       2194.17        40.60 o

   1   1   1        415.59        479.55        18.72 o

   2   1   1       6200.89       6933.14       113.38 o

   3   1   1         44.95         59.16         5.77 o

   4   1   1        160.89        155.42        13.52 o

   5   1   1        740.96        651.96        77.13 o

   6   1   1       1157.14       1060.31       153.38 o

   7   1   1        603.42        595.42       110.56 o

   8   1   1          0.15          6.20        41.23 <

   9   1   1          4.92         24.55        46.82 <

  10   1   1        687.29        748.75        40.58 o

  11   1   1         26.15         33.52        38.80 <

  -1   2   1       3968.58       4194.41        50.53 o

   0   2   1       8876.75      10089.69       195.61 o

   1   2   1        380.38        458.68        90.84 o

   2   2   1       1070.57       1017.50       181.55 o

   3   2   1        932.96        962.82        90.42 o

   4   2   1        443.36        445.54        21.77 o

   5   2   1        973.62        950.30        37.39 o

   6   2   1         13.51         37.22        13.12 <

   7   2   1        493.19        481.27       136.09 <

   8   2   1       2844.58       2503.36       854.42 <

   9   2   1        755.31        673.52        26.87 o

  10   2   1         85.85         55.29        22.94 <

  11   2   1         36.52          5.31        23.89 <

  12   2   1        118.26        124.54        30.17 <

  -1   3   1        130.24        177.25        31.18 o

   0   3   1        393.49        598.76       199.56 <

   1   3   1        113.85        182.59        69.47 <

   2   3   1       2554.12       2637.10        59.24 o

   3   3   1       3574.30       2903.74        74.62 o

   4   3   1        221.97        331.57        13.04 o

   5   3   1       1726.40       2024.99        60.72 o

   6   3   1        803.37        839.49        16.69 o

   7   3   1         12.35         15.81        12.79 <

   8   3   1        109.31        108.49        37.72 <

   9   3   1        217.59        243.30        20.93 o

  10   3   1          2.45          6.17        18.01 <

  11   3   1        103.72        121.09        23.98 o

  12   3   1         54.77         82.90        24.95 <

  13   3   1        138.08        173.85        29.33 o

  -7   4   1         42.12         49.00        19.91 <

  -6   4   1        345.30        306.14        16.19 o

  -2   4   1       1699.29       1815.37        16.26 o

  -1   4   1        145.54        315.07        20.91 o

   0   4   1         70.53         71.29        14.35 <

   1   4   1        468.08        367.04        32.32 o

   2   4   1        248.44        177.20        35.66 <

   4   4   1        376.12        454.99        14.14 o

   5   4   1         10.24          1.97         9.39 <

   6   4   1       1085.90       1217.99        27.86 o

   7   4   1        158.19        182.75        12.58 o

   8   4   1        246.54        231.35        76.39 <

   9   4   1         66.55         57.59        31.60 <

  10   4   1          3.16          3.19        18.42 <

  11   4   1         34.56         47.90        21.87 <

  12   4   1        154.96        185.59        25.99 o

  13   4   1         25.76         17.70        24.58 <

  14   4   1         52.41          7.33        28.78 <

 -11   5   1        115.44        289.22        45.19 o

 -10   5   1          2.52          6.13        19.73 <

  -8   5   1        485.47        427.33        10.39 o

  -2   5   1        332.45        333.03         8.75 o

  -1   5   1        567.96        607.49        18.02 o

   0   5   1        270.61        240.28        28.41 o

   5   5   1       1250.32       1458.55        24.12 o

   6   5   1         75.62         95.57        14.12 o

   7   5   1        867.02        810.47        31.18 o

   8   5   1        289.39        175.16        38.97 <

   9   5   1       1094.87        842.14       287.81 <

  10   5   1         54.80         40.35        15.96 <

  11   5   1         62.62         41.80        16.06 <

  12   5   1        104.94         50.12        20.09 <

  13   5   1         37.29          6.90        19.64 <

  14   5   1         59.80         48.80        25.05 <

 -11   6   1        106.86         94.49        11.58 o

  -3   6   1        182.81        172.96         5.97 o

  -2   6   1         61.58         55.87         9.36 o

  -1   6   1       3952.31       3909.56        56.48 o

   6   6   1         23.93         23.95         9.92 <

   7   6   1        113.55        118.13        17.06 o

   8   6   1         11.24          5.45        37.77 <

   9   6   1        697.47        171.15        40.38 <

  -3   7   1        413.65        420.44         9.66 o

  -2   7   1         33.74         36.58        11.29 <

  -1   7   1        325.32        233.46        40.30 o

   6   7   1          5.15          8.09        10.65 <

   7   7   1         33.70         33.20        14.10 <

  -3   8   1        105.02        116.07         8.49 o

  -2   8   1         31.07         30.40        18.88 <

   7   8   1        233.23        230.78        14.64 o

  -3   9   1         53.94         62.16        10.02 o

   2   0   2       2396.45       2694.65       103.75 o

   4   0   2          3.21          4.27        14.92 <

   6   0   2         17.63         42.66        19.22 <

   8   0   2       3568.23       3024.60       539.39 o

  10   0   2        374.56        380.72        28.63 o

   1   1   2        550.49        639.38        12.58 o

   2   1   2         19.26         16.43         7.94 <

   3   1   2        153.96        227.18        40.11 o

   4   1   2         12.42         12.41         5.80 <

   5   1   2        509.73        485.12        19.76 o

   6   1   2        132.71        140.00        26.25 o

   7   1   2        504.55        462.28        58.70 o

   8   1   2         37.06         49.08        13.24 <

   9   1   2         57.41         85.83        21.37 <

  10   1   2        189.00        186.99        59.43 <

  11   1   2          0.29          1.78        24.09 <

   0   2   2        536.63        650.68        17.31 o

   1   2   2       1254.53       1519.15       111.42 o

   2   2   2        623.22       1191.69       462.00 <

   3   2   2        573.76        586.02        25.92 o

   4   2   2         49.62         60.11         7.94 o

   5   2   2        166.81        165.93        19.37 o

   6   2   2        511.14        541.18        69.05 o

   7   2   2          0.12         13.02        49.92 <

   8   2   2          0.06         21.84        52.43 <

   9   2   2          5.87         10.95        21.12 <

  10   2   2          0.47         21.52        67.13 <

  12   2   2         62.06         64.45        35.79 <

  -2   3   2        122.20        150.35         9.32 o

  -1   3   2         47.65         56.04         5.86 o

   0   3   2       4510.07       5021.07        68.02 o

   1   3   2       2729.99       2925.90        45.18 o

   2   3   2       1016.47       1095.94        20.76 o

   3   3   2        249.03        187.12        30.18 o

   4   3   2       2405.24       2930.43       733.31 <

   5   3   2        102.55        107.56        33.53 <

   6   3   2         73.61         62.90        10.73 o

   7   3   2          4.46          3.05        14.00 <

   8   3   2       1384.93       1380.47        99.51 o

   9   3   2        220.28        234.82        20.36 o

  10   3   2         30.43         14.69        22.57 <

  11   3   2         16.52          9.77        24.42 <

  12   3   2         49.39         53.42        30.20 <

  13   3   2         31.01          8.14        30.40 <

  -3   4   2       1158.50       1335.81        19.09 o

  -2   4   2        239.19        198.46        10.33 o

  -1   4   2        789.45        757.37        13.45 o

   0   4   2        482.88        430.67        31.09 o

   1   4   2        485.13        544.80        64.66 o

   2   4   2        496.83        435.30        56.34 o

   3   4   2       2195.05       2100.41       749.16 <

   4   4   2         61.67         36.25        29.94 <

   5   4   2        140.45        152.50        15.90 o

   6   4   2         91.01         79.12        19.98 <

   7   4   2       1365.75       1468.26       166.59 o

   8   4   2        429.48        394.31        16.53 o

   9   4   2          0.54          2.42        18.44 <

  10   4   2         91.49         69.92        40.63 <

  11   4   2        233.30        185.34        76.56 <

  12   4   2         30.77         10.22        21.30 <

  -5   5   2        547.67        579.90        10.82 o

  -3   5   2        626.97        759.92        18.12 o

  -2   5   2        149.55        149.14        23.97 o

  -1   5   2        433.88        413.61        83.35 <

   0   5   2        261.18        272.24        92.90 <

   1   5   2        220.34        189.42        78.77 <

   2   5   2        534.45        503.24       198.78 <

   3   5   2          0.09          2.33        31.38 <

   4   5   2          2.59          6.46        35.65 <

   5   5   2        128.45         85.92        38.82 <

   6   5   2         45.53         32.60        23.63 <

   7   5   2        454.83        557.42        24.03 o

   8   5   2         46.69         38.06        23.50 <

  10   5   2         23.96          2.90        57.89 <

  11   5   2         49.54         49.35        18.86 <

  12   5   2         16.30         11.32        21.72 <

  13   5   2         64.20         52.86        25.78 <

  -9   6   2        109.39         92.87         7.65 o

  -2   6   2        687.17        771.83        16.36 o

  -1   6   2          4.85         15.18        12.19 <

   0   6   2        238.91        216.86        14.26 o

   1   6   2        247.84        374.70        22.78 o

   2   6   2          5.84         11.15        33.05 <

   3   6   2          0.16          9.44        39.06 <

   4   6   2        309.56        369.09        44.62 o

   7   6   2        340.12        297.21        17.47 o

   8   6   2         61.31         54.99        28.90 <

   9   6   2         18.76          1.50        33.44 <

  11   6   2        434.60         76.62        61.49 <

  -1   7   2       1168.90       1109.16        25.62 o

   0   7   2         83.13         89.88        17.11 o

   1   7   2       1750.84       4629.90        96.53 o

   2   7   2          2.54          3.19        36.71 <

   3   7   2        752.72        830.75        38.52 o

   9   7   2        897.13        980.50        40.16 o

  10   7   2         10.38         21.82        51.17 <

  -3   8   2        406.19        397.34        12.60 o

  -2   8   2        574.38        624.82        19.46 o

  -1   8   2         41.68         26.32        15.91 <

   0   8   2         66.02         84.25        18.85 <

   1   8   2        117.23        241.66        69.31 <

  -2   9   2          2.83          1.97        14.17 <

  -1   9   2        435.08        415.07        20.08 o

  -2  10   2         58.18         70.75        15.69 <

  -1  10   2         52.88         62.71        17.31 <

   4   0   3        410.55        419.91        49.76 o

   6   0   3        375.69        512.80        62.98 o

   8   0   3        288.41        362.32        44.84 o

  10   0   3        217.50         49.55        65.53 <

   2   1   3       1352.40       1599.47        66.38 o

   3   1   3         67.07         77.87        16.24 <

   4   1   3         19.11         19.07        11.76 <

   5   1   3          0.00          3.35        19.15 <

   6   1   3        345.11        309.94        14.13 o

   7   1   3         50.49         36.12        12.69 <

   8   1   3        908.03       1082.09        71.94 o

   9   1   3         66.63         60.02        18.86 <

  10   1   3         45.51         20.57        32.01 <

   1   2   3       1128.35       1147.16        97.45 o

   2   2   3       4700.37       5145.49        66.60 o

   3   2   3        717.11        682.43        39.75 o

   4   2   3        482.02        490.00        86.96 o

   5   2   3       1565.31       1726.45        91.25 o

   6   2   3        572.87        666.53        48.59 o

   7   2   3        210.43        221.67        16.08 o

   8   2   3          8.12          4.96        14.29 <

   9   2   3        620.70        644.37       118.07 o

  10   2   3        680.52        717.75       123.95 o

  11   2   3         23.08         11.79        92.78 <

   0   3   3        729.59        722.12        85.80 o

   1   3   3        272.28        226.62        38.76 o

   2   3   3         40.24         48.98        11.99 <

   3   3   3        192.69        184.73        16.66 o

   4   3   3          4.16          4.11        16.35 <

   6   3   3         80.27         64.05        21.80 <

   7   3   3        993.29        956.34       118.55 o

   8   3   3          1.77          7.76        18.05 <

   9   3   3         24.81         11.20        17.96 <

  10   3   3        155.22        153.13        48.04 <

  11   3   3         11.30          4.65        23.52 <

  -2   4   3        100.73         94.29        13.88 o

  -1   4   3          1.16          2.39        14.66 <

   0   4   3        111.65        124.92        12.08 o

   1   4   3        140.46        196.34        15.82 o

   2   4   3        412.90        407.68        18.42 o

   4   4   3         82.50         62.02        21.88 <

   5   4   3        208.94        186.41        23.56 o

   6   4   3        703.56        538.27        64.70 o

   7   4   3         45.67         41.57        20.39 <

   8   4   3        267.89        314.04        34.51 o

   9   4   3        157.86        191.69        37.45 o

  10   4   3         10.86         10.45        55.92 <

  11   4   3          0.15          9.30        21.95 <

  -4   5   3          1.76          1.77        11.80 <

  -3   5   3        233.98        270.48        17.41 o

  -2   5   3         34.03         51.86        13.80 <

  -1   5   3       2591.75       3247.85       432.56 o

   0   5   3         58.76         49.09        10.45 <

   1   5   3         23.12          8.91        15.62 <

   2   5   3        118.85         79.89        36.46 <

   3   5   3       2069.21       2202.01       457.17 <

   4   5   3         43.67         59.03        28.77 <

   5   5   3         83.22         65.60        25.58 <

   6   5   3         72.82         59.46        22.59 <

   8   5   3        171.61        184.35        27.98 o

   9   5   3        546.73        684.21        37.60 o

  11   5   3        103.24         24.41        82.92 <

  12   5   3          7.33         19.74        91.48 <

  -6   6   3         22.22         23.16        11.50 <

  -5   6   3         82.01         80.59         9.81 o

  -4   6   3        206.48        215.24        17.19 o

  -3   6   3        613.23        678.21        23.77 o

  -2   6   3        840.52        692.25        30.96 o

  -1   6   3         37.95         30.57        13.73 <

   0   6   3        966.88       1018.17       114.98 o

   1   6   3        925.10        948.97       223.13 <

   2   6   3         18.02          5.94        20.30 <

   3   6   3        394.37        398.87       201.81 <

   4   6   3        170.75        124.21        24.15 o

   5   6   3        267.87        240.34        30.46 o

   6   6   3        128.73        156.48        37.29 <

   9   6   3        182.49        236.31        41.23 o

  11   6   3        180.41         60.79        71.05 <

  -8   7   3          8.98         32.71        12.04 <

  -7   7   3          4.74          7.95         7.31 <

  -5   7   3        157.60        108.37        27.90 <

  -4   7   3          2.74          3.37        32.98 <

  -3   7   3         41.02          5.41        32.92 <

  -2   7   3          2.24          1.92        11.98 <

  -1   7   3        641.10        620.29       226.75 <

   0   7   3         29.10         39.45        25.15 <

   1   7   3         59.63         42.44        21.06 <

   2   7   3         46.48          8.23        20.80 <

   3   7   3         74.19         55.86        25.09 <

   4   7   3          1.45         10.58        25.42 <

   5   7   3         92.68        123.70        33.45 <

  -2   8   3         78.64         73.64        14.10 o

  -1   8   3          1.07          1.69        14.70 <

   0   8   3        210.19        250.72        23.14 o

   1   8   3        248.66        277.91        27.08 o

   2   8   3         74.20         91.60        27.90 <

   3   8   3        174.76        193.43        25.32 o

   4   8   3         44.25         19.31        31.85 <

  -2   9   3        232.16        272.96        17.97 o

  -1   9   3        105.34         83.72        21.34 <

   0   9   3        284.50        330.62        25.77 o

   1   9   3         70.34        102.30        27.95 <

   2   9   3         70.47         82.11        28.74 <

   3   9   3        133.11         91.46        25.86 <

  -1  10   3         16.11         12.99        21.21 <

   0  10   3         30.70         27.66        23.15 <

   1  10   3         21.86         12.98        25.33 <

   6   0   4        260.92        278.46        22.14 o

   8   0   4        742.30        857.47        57.52 o

   4   1   4        201.64        177.58        20.14 o

   5   1   4         25.79          9.95        17.48 <

   6   1   4        104.03        130.52        14.50 o

   7   1   4        692.11        684.75        33.61 o

   8   1   4        638.25        660.93        46.65 o

   2   2   4          0.31          5.37        28.33 <

   3   2   4         12.31          3.17        13.54 <

   4   2   4          0.57          7.36        19.55 <

   5   2   4        223.28        276.04        61.74 <

   6   2   4          3.13          2.14        43.05 <

   7   2   4        162.79        164.86        26.73 o

   8   2   4        458.89        648.29       445.79 <

   9   2   4         19.94         11.19        38.60 <

   1   3   4          4.89         23.42        30.61 <

   2   3   4        670.16        575.94        33.71 o

   3   3   4       1463.98       1595.04       138.90 o

   4   3   4          0.67          2.75        20.45 <

   5   3   4        110.26        164.69        24.29 o

   6   3   4        319.48        303.73        31.61 o

   8   3   4        172.29         63.49        16.07 <

   9   3   4        107.52         84.39        35.09 <

   0   4   4         18.79         10.70        31.10 <

   1   4   4       2452.98       2487.84       231.60 o

   2   4   4        619.55        660.21        74.00 o

   3   4   4        311.34        365.92        22.59 o

   4   4   4        209.34        178.38        22.46 o

   5   4   4        992.38       1055.11       162.92 o

   6   4   4        132.24         26.80        72.98 <

  -2   5   4        217.27        220.07        24.13 o

  -1   5   4        169.94        175.62        25.03 o

   0   5   4         26.96          7.97        12.61 <

   1   5   4        440.81        430.77        41.21 o

   2   5   4          1.89          4.22        32.96 <

   3   5   4         31.96         19.73        23.81 <

   4   5   4         48.02         28.95        29.12 <

   5   5   4         74.86        153.15        80.30 <

  -3   6   4         99.88        105.61        20.44 o

  -1   6   4        141.67        149.84        26.15 o

   0   6   4        167.35        179.20        18.31 o

   1   6   4        278.60        254.18        31.03 o

   2   6   4          7.75          9.27        25.61 <

   4   6   4          0.02         13.64        60.07 <

   5   6   4        100.42         14.15        98.43 <

  -5   7   4        432.03        419.07        20.94 o

  -4   7   4         40.88         55.19        24.54 <

  -3   7   4        854.21        901.28        32.89 o

  -2   7   4        404.35        399.11        33.46 o

  -1   7   4          0.39          4.17        15.35 <

   0   7   4         39.11         43.32        20.96 <

   1   7   4         86.64         83.22        37.95 <

   2   7   4        252.75        211.44        59.28 <

   3   7   4        339.76        246.19       110.84 <

   4   7   4         93.65          3.95        94.08 <

  -4   8   4         38.14          3.93        48.03 <

  -2   8   4        126.29         24.81        60.26 <

  -1   8   4         54.55         38.66        17.99 <

   0   8   4        380.04        350.13       140.07 <

   1   8   4        210.10        226.90        93.95 <

   2   8   4         26.37         29.52        26.32 <

  -1   9   4         31.34         52.27        20.71 <

   0   9   4         35.56         52.94        20.11 <

   1   9   4        146.92        159.10        27.58 o

  -1  10   4         62.03         62.64        24.71 <

   0  10   4         28.10         28.64        19.00 <

   1  10   4        131.11         93.54        29.33 <

   4   2   5        561.69        403.35        34.53 o

   3   3   5         26.86         27.28        17.13 <

   4   3   5        123.57         95.36        39.96 <

   2   4   5        344.29        326.53        39.85 o

   3   4   5          0.19         53.57        19.07 <

   0   5   5         51.15         60.07        27.58 <

   1   5   5        239.88        207.25        36.95 o

   2   5   5        204.85        175.07        24.99 o

   3   5   5        425.48        372.64        50.03 o

  -1   6   5       1021.52        917.60        40.55 o

   0   6   5         34.39         21.18        41.02 <

   1   6   5         13.48         13.10        22.75 <

   2   6   5         47.32          9.51        34.61 <

   0   7   5         46.56         27.73        41.17 <

   1   7   5        225.44        245.24        43.07 o

  -3   8   5          0.67          1.36        34.23 <

  -2   8   5          1.24          3.90        50.54 <

  -1   8   5        454.40        353.02        74.19 <

   0   8   5         12.98         12.79        77.46 <

   1   8   5          4.17         23.59        81.70 <

  -2   9   5        203.01         12.29        69.36 <

  -1   9   5        127.89          9.89        77.18 <

   0   9   5         39.31         34.48        23.57 <

   1   9   5         20.98          2.25        91.10 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=5.14'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       93.68

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6425



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    10.7700

_cell_length_b     7.9100

_cell_length_c     5.3160

_cell_angle_alpha  90.000

_cell_angle_beta  100.400

_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

   3   1   0       1958.46       1329.31        24.88 o

   3   2   0         82.88         86.55        13.92 o

   4   2   0        355.19        287.65         8.58 o

   5   2   0          1.31          0.92         6.65 <

   6   2   0       1066.65        996.52        20.56 o

   7   2   0        272.67        305.77        16.22 o

   8   2   0         97.63         96.23        15.69 o

   4   3   0       1072.49       1150.67        11.29 o

   5   3   0        197.98        201.92         8.10 o

   6   3   0       2526.52       2367.60        25.38 o

   7   3   0       4167.17       4011.30        37.11 o

   8   3   0       1009.55        936.67        20.77 o

   9   3   0        130.66         93.35        12.71 o

  10   3   0        959.14        809.17        23.05 o

   6   4   0        156.96        164.04         7.43 o

   7   4   0         83.23         97.49         8.53 o

   8   4   0        218.53        195.98        11.17 o

   9   4   0       1620.42       1292.74        24.47 o

  10   4   0         28.66         38.86        13.94 <

  11   4   0         10.41         12.05        15.95 <

  12   4   0         73.38         62.93        17.82 <

   8   5   0         40.36         30.07         7.50 <

   9   5   0         38.67         43.31         8.79 <

  10   5   0        101.45        138.11        11.90 o

  11   5   0        406.67        425.24        17.30 o

  12   5   0         81.43         80.83        14.66 o

  13   5   0         99.21         82.02        15.66 o

   2   0   1         34.38         46.28         5.37 o

   4   0   1       3225.01       4512.59       187.78 o

   6   0   1         86.58        133.34        15.99 o

   8   0   1         61.74         20.67        17.30 <

   0   1   1       2613.44       1979.44        70.90 o

   1   1   1        371.46        415.89        18.56 o

   2   1   1       6238.70       6730.80        41.20 o

   3   1   1         50.89         81.98         4.36 o

   4   1   1        159.96        134.73         8.27 o

   5   1   1        801.72        778.52        32.74 o

   6   1   1       1121.06        936.99        45.07 o

   7   1   1        538.30        489.77        16.67 o

   8   1   1          0.00          1.27        14.90 <

   9   1   1         16.44         24.79        16.28 <

  10   1   1        555.49        582.98        29.10 o

  11   1   1         32.87         51.56        29.06 <

  -1   2   1       3960.09       4161.78        16.18 o

   0   2   1       8775.71       9258.42        39.60 o

   1   2   1        403.75        455.98        23.09 o

   2   2   1        852.13        863.23        56.59 o

   3   2   1        919.96        966.39         9.71 o

   4   2   1        387.50        373.89        11.21 o

   5   2   1        980.66       1029.58        20.45 o

   6   2   1         47.09         62.73         9.34 o

   7   2   1        420.48        446.62        59.45 o

   8   2   1       2539.38       2600.84        38.06 o

   9   2   1        668.98        605.70        23.45 o

  10   2   1         86.90         59.70        24.49 <

  11   2   1         22.05         12.84        24.53 <

  12   2   1         82.14         78.74        25.24 <

  -1   3   1        149.18        169.37         5.29 o

   0   3   1        470.33        535.79        12.97 o

   1   3   1        183.85        233.02        12.77 o

   2   3   1       2393.92       2573.24        39.18 o

   3   3   1       3347.24       3780.49        62.37 o

   4   3   1        260.81        267.40        10.81 o

   5   3   1       1545.57       1559.69        90.43 o

   6   3   1        710.07        650.15        21.87 o

   7   3   1          8.18          4.97         8.53 <

   8   3   1         82.81         82.66        12.09 o

   9   3   1        159.49        139.88        16.06 o

  11   3   1        103.05         73.26        18.18 <

  12   3   1         44.47         66.77        19.15 <

  13   3   1         88.45        114.87        22.64 o

  -7   4   1         57.04         24.09         9.10 <

  -6   4   1        321.88        299.30         9.11 o

  -2   4   1       1800.94       1846.00        13.57 o

  -1   4   1        105.20        111.23         7.28 o

   0   4   1         56.22         35.51         8.30 <

   1   4   1        473.25        503.68        20.42 o

   2   4   1        206.77        139.76        23.99 o

   4   4   1        353.35        383.06        10.74 o

   5   4   1         21.59          4.94         8.19 <

   6   4   1       1022.99        982.22        20.68 o

   7   4   1        148.56        202.78        28.26 o

   8   4   1        256.64        260.53        26.50 o

   9   4   1         95.19         62.34        11.98 o

  10   4   1          4.96          1.84        12.58 <

  11   4   1         36.90         42.82        14.02 <

  12   4   1        166.31        178.28        17.37 o

  13   4   1         36.91         34.30        18.17 <

  14   4   1         41.10         26.24        22.68 <

 -11   5   1        115.11        110.76        13.33 o

 -10   5   1          2.39          1.42         9.04 <

  -9   5   1        452.84        459.15        12.83 o

  -8   5   1        419.56        405.18         9.42 o

  -2   5   1        355.36        362.07         8.40 o

  -1   5   1        560.08        520.16        12.34 o

   0   5   1        217.35        228.55        15.35 o

   5   5   1       1156.65       1291.42        19.65 o

   6   5   1         49.62         37.36         9.99 <

   7   5   1        839.94        688.62        19.28 o

   8   5   1        271.87        168.80        28.04 o

   9   5   1        897.91       1099.32        22.28 o

  10   5   1         35.09         31.08        11.67 <

  11   5   1         57.96         34.40        13.87 <

  12   5   1         77.33         44.40        14.36 <

  13   5   1         19.42         24.66        17.31 <

  14   5   1         46.90         61.00        18.68 <

 -11   6   1         65.03         67.61         8.06 o

  -3   6   1        140.41        108.93         4.12 o

  -2   6   1         48.60         50.18         6.74 o

  -1   6   1       3460.18       3044.62        31.54 o

   6   6   1         21.71         16.00         8.48 <

   7   6   1         53.27         48.75        10.12 <

   8   6   1         13.46          2.87        18.50 <

  -3   7   1        359.52        319.71         7.35 o

  -2   7   1         32.42         10.76         6.86 <

  -1   7   1        275.62        246.72        14.14 o

   6   7   1          2.19          5.52        10.16 <

   7   7   1         32.04         11.07         8.53 <

   8   7   1          3.53          0.75        14.75 <

  -3   8   1         83.18         84.22         6.21 o

  -2   8   1         13.74          2.17         7.81 <

   7   8   1        227.68        187.73         9.56 o

  -3   9   1         94.09         83.72         6.68 o

   2   0   2       2388.13       2462.52        26.65 o

   4   0   2          2.84          2.45         7.83 <

   6   0   2         12.36         20.50        12.02 <

   8   0   2       3210.21       3602.44       191.45 o

  10   0   2        297.32        273.13        30.01 o

   1   1   2        569.40        637.81        11.55 o

   2   1   2         28.07         22.71         6.66 <

   3   1   2        121.92        158.25        31.13 o

   4   1   2         14.04          8.77         6.33 <

   5   1   2        489.44        437.17        13.78 o

   6   1   2        131.37        128.07         9.18 o

   7   1   2        491.98        481.47        28.36 o

   8   1   2         17.11          8.89        12.48 <

   9   1   2         57.14         61.08        17.54 <

  10   1   2        154.94        152.27        21.07 o

  11   1   2          1.60          7.31        21.66 <

   0   2   2        465.05        579.51        43.86 o

   1   2   2       1185.68       1463.28        24.04 o

   2   2   2        615.07        729.26        27.71 o

   3   2   2        582.22        573.61        29.50 o

   4   2   2         56.64         58.23         9.57 o

   5   2   2        141.51        165.39         7.78 o

   6   2   2        557.17        720.56        22.70 o

   7   2   2          0.04          1.47         9.75 <

   8   2   2          0.76         10.41        36.11 <

   9   2   2          4.82          9.84        12.96 <

  10   2   2          2.10          0.48        15.43 <

  12   2   2         57.16         48.04        23.08 <

  -2   3   2        153.96        180.24         8.42 o

  -1   3   2         26.50         36.91         6.03 o

   0   3   2       4275.74       4338.33        59.98 o

   1   3   2       2729.50       2757.26        44.89 o

   2   3   2       1068.45        987.25        32.25 o

   3   3   2        263.10        229.65        13.77 o

   4   3   2       2262.75       2488.83       149.57 o

   5   3   2        114.29        115.51        12.52 o

   6   3   2         52.66         55.01         8.63 o

   7   3   2          1.32         10.57        38.97 <

   8   3   2       1209.20       1327.56        42.66 o

   9   3   2        187.87        176.32        20.23 o

  10   3   2         34.20         34.38        16.27 <

  11   3   2         12.23          9.91        16.42 <

  12   3   2         33.27         34.70        19.26 <

  -3   4   2       1146.11       1348.78        17.52 o

  -2   4   2        267.80        229.08        10.76 o

  -1   4   2        784.73        781.71        16.01 o

   0   4   2        458.80        370.55        23.14 o

   1   4   2        458.15        400.92        36.87 o

   2   4   2        315.69        321.12        16.42 o

   3   4   2       2012.82       2268.35        41.73 o

   4   4   2         73.10         63.27        18.20 <

   5   4   2        106.27        111.88        23.59 <

   6   4   2         41.58         53.49        15.69 <

   7   4   2       1186.45       1251.59        49.73 o

   8   4   2        421.15        428.54        62.91 o

   9   4   2          0.62          1.92        11.73 <

  10   4   2         56.42         46.12        14.75 <

  11   4   2        168.63        166.88        16.82 o

  12   4   2         31.38         36.29        17.68 <

  13   4   2          1.63          1.45        19.75 <

  -5   5   2        584.07        606.86         9.90 o

  -4   5   2          3.45         23.64         6.01 <

  -3   5   2        600.15        619.20        13.07 o

  -2   5   2        145.69        134.27        10.26 o

  -1   5   2        317.82        361.82        11.64 o

   0   5   2        268.66        227.98        12.93 o

   1   5   2        174.01        144.74        13.48 o

   2   5   2        533.88        516.40        23.20 o

   4   5   2          0.70         10.79        21.78 <

   5   5   2        106.46        103.42        24.89 <

   6   5   2         48.37         46.49        16.21 <

   7   5   2        353.21        395.14        19.46 o

   8   5   2         21.83          5.19        15.75 <

  10   5   2         24.69          7.14        33.05 <

  11   5   2         53.21         66.14        16.71 <

  12   5   2         19.36         41.32        18.98 <

  13   5   2         53.66         59.28        19.58 <

  -9   6   2        135.87        108.97         4.64 o

  -2   6   2        598.38        654.54        13.57 o

  -1   6   2         21.97         31.13         9.15 <

   0   6   2        221.54        187.89        14.48 o

   1   6   2        231.69        279.41        18.10 o

   2   6   2          0.30          3.28        17.00 <

   3   6   2          1.65          2.71        17.66 <

   4   6   2        267.28        299.30        21.44 o

   7   6   2        368.49        397.06        18.86 o

   8   6   2         56.46         44.93        15.12 <

   9   6   2         19.74          1.57        15.63 <

  -1   7   2        864.87        826.80        18.80 o

   0   7   2        104.66        118.51        13.59 o

   1   7   2       1630.47       1513.87        31.84 o

   2   7   2          3.29          2.92        19.50 <

   3   7   2        601.57        601.66        27.26 o

   8   7   2          5.61          4.17        13.80 <

   9   7   2        685.72        648.56        23.31 o

  10   7   2         11.24          3.07        22.06 <

  -2   8   2        478.48        468.95        12.77 o

  -1   8   2         37.14         27.24        10.87 <

   0   8   2         55.38         60.11        13.58 <

   1   8   2         59.89         29.01        19.87 <

  -1   9   2        340.24        306.70        15.40 o

   0   9   2          6.85          4.59        15.89 <

  -2  10   2         87.33         84.85        10.22 o

  -1  10   2         29.87         24.58        12.01 <

   4   0   3        403.32        463.82        76.68 o

   6   0   3        444.86        437.31        58.85 o

   8   0   3        218.79        254.17        18.47 o

  10   0   3        212.69        205.48        75.22 <

   2   1   3       1229.84       1356.51        43.37 o

   3   1   3         64.91         41.32        13.64 <

   4   1   3         42.32         33.10        11.03 <

   5   1   3          2.00          2.74        10.03 <

   6   1   3        276.57        263.27        24.73 o

   7   1   3         57.30         54.98        11.36 <

   8   1   3        871.99        818.78        66.18 o

   9   1   3         72.69         60.96        14.62 <

  10   1   3         61.77         70.13        21.71 <

   1   2   3       1135.46       1202.81        60.77 o

   2   2   3       4537.97       5394.66       185.55 o

   3   2   3        749.71        808.21        56.61 o

   4   2   3        373.22        393.62        54.31 o

   5   2   3       1469.41       1486.77        49.91 o

   6   2   3        542.24        676.39        31.39 o

   7   2   3        239.15        237.59        13.55 o

   8   2   3         16.95          9.04        18.23 <

   9   2   3        530.20        597.61        22.74 o

  10   2   3        510.09        480.66        59.25 o

  11   2   3         27.97         37.54        75.97 <

   0   3   3        717.11        780.54        15.31 o

   1   3   3        199.23        162.83        23.16 o

   2   3   3         15.68         26.68        11.59 <

   3   3   3        176.00        166.17        13.82 o

   4   3   3          5.61          1.05        20.43 <

   6   3   3         48.54         33.67        14.22 <

   7   3   3        885.83        900.15        50.43 o

   8   3   3          0.34          3.30        11.29 <

   9   3   3          9.13          4.57        14.55 <

  10   3   3        152.85        171.26        19.97 o

  11   3   3         10.18          5.19        20.48 <

  -2   4   3         73.62        105.65        17.37 o

  -1   4   3          0.09          3.66        20.22 <

   0   4   3         78.47         87.17         9.89 o

   1   4   3        151.44        178.72        12.62 o

   2   4   3        339.47        370.18        17.82 o

   3   4   3          0.87          3.78        12.07 <

   4   4   3         97.06         95.12        19.35 <

   5   4   3        225.77        306.57        75.68 <

   6   4   3        661.54        765.32       100.10 o

   7   4   3         17.42         12.80        15.75 <

   8   4   3        218.07        199.43        27.78 o

   9   4   3        146.18        129.87        25.86 o

  10   4   3          7.89          1.21        22.77 <

  11   4   3          1.26         14.13        45.41 <

  12   4   3          5.33         26.03        78.74 <

  -4   5   3          0.96          4.53        13.92 <

  -3   5   3        162.86        177.66        19.87 o

  -2   5   3         56.27         68.74        13.95 <

  -1   5   3       2570.26       2803.61        48.89 o

   0   5   3         26.85         17.02         8.85 <

   1   5   3         49.62         46.97        13.78 <

   2   5   3        153.57        138.00        15.42 o

   3   5   3       1962.45       1928.91        34.48 o

   4   5   3          8.96         24.84        20.34 <

   5   5   3         41.11         47.00        34.42 <

   6   5   3         46.01         33.54        34.34 <

   8   5   3        114.33        119.84        23.23 o

   9   5   3        521.15        549.78        29.14 o

  11   5   3         77.52         16.46        35.18 <

  12   5   3          4.23         10.94        56.18 <

  -5   6   3         62.69         70.82        11.23 o

  -4   6   3        207.59        226.41        13.82 o

  -3   6   3        466.73        562.81        18.22 o

  -2   6   3        855.97        854.24        23.33 o

  -1   6   3         18.15          9.78         8.61 <

   0   6   3        923.56        937.92        19.61 o

   1   6   3        683.27        682.62        21.20 o

   2   6   3          5.12          4.87        12.49 <

   3   6   3        398.63        337.56        25.24 o

   4   6   3        171.89        104.98        27.38 <

   5   6   3        172.93        175.21        31.51 o

   6   6   3        142.85        281.75        27.79 o

  10   6   3          5.20          1.07        22.38 <

  11   6   3        120.40        108.53        29.97 <

  12   6   3         19.80          3.04        53.44 <

  -8   7   3         13.03         20.48         4.34 <

  -5   7   3         98.47        115.28        12.23 o

  -4   7   3          1.39          1.61        16.44 <

  -3   7   3         73.28         72.42        26.31 <

  -2   7   3          7.76          1.79         8.22 <

  -1   7   3        558.63        626.42        18.36 o

   0   7   3         26.41         22.88        11.74 <

   1   7   3         31.54         11.97        15.62 <

   2   7   3         28.83         17.33        15.94 <

   3   7   3         71.94         69.97        23.52 <

   4   7   3          5.77          9.66        27.43 <

   5   7   3         91.98        123.56        32.29 <

  -2   8   3         39.04         43.81        10.40 <

  -1   8   3          0.52          2.02        10.39 <

   0   8   3        155.49        143.08        14.48 o

   1   8   3        176.48        111.77        17.44 o

   2   8   3         96.65        101.40        18.63 o

   3   8   3        163.21        228.31        21.51 o

   4   8   3         38.97         21.57        19.88 <

  -2   9   3        191.61        170.51        12.95 o

  -1   9   3         51.49         37.89        11.80 <

   0   9   3        263.22        296.61        16.71 o

   1   9   3         72.13         63.25        15.94 <

   2   9   3         51.01         41.01        17.00 <

   3   9   3         69.26         75.07        23.12 <

  -1  10   3         13.27          2.16        11.36 <

   0  10   3         15.81          4.72        12.98 <

   6   0   4        314.63        294.40        18.55 o

   8   0   4        489.09        558.55        40.69 o

   4   1   4        237.89        253.29        17.71 o

   5   1   4         11.19          3.41        13.94 <

   6   1   4         56.37         65.87         9.63 o

   7   1   4        652.85        690.93        20.08 o

   8   1   4        650.19        694.18        42.18 o

   2   2   4          6.40         12.84        24.40 <

   3   2   4         43.52         28.04        13.04 <

   4   2   4          1.34          3.04        14.59 <

   5   2   4        224.18        248.22        19.13 o

   6   2   4         12.13         10.06        25.12 <

   7   2   4         86.01        118.08        23.81 <

   8   2   4        357.80        399.98        21.05 o

   1   3   4          0.02          3.85        19.25 <

   2   3   4        544.50        528.55        67.08 o

   3   3   4       1431.03       1686.94        90.82 o

   4   3   4          0.01          1.02        28.89 <

   5   3   4         48.72         74.70        18.03 <

   6   3   4        261.76        362.06        74.17 <

   9   3   4        142.95        129.99        27.31 <

   0   4   4          3.13          7.44        18.06 <

   1   4   4       2260.34       2431.76        59.80 o

   2   4   4        610.83        701.17        26.50 o

   3   4   4        177.72        248.59        16.54 o

   4   4   4        151.31        140.86        17.16 o

   5   4   4        887.24        821.41        60.98 o

   6   4   4        111.33         48.10        41.35 <

  -2   5   4        171.90        201.43        23.08 o

  -1   5   4        207.68        216.66        18.61 o

   0   5   4         11.42          5.70        11.97 <

   1   5   4        305.78        315.26        15.50 o

   2   5   4          3.24          2.92        14.90 <

   3   5   4         28.63         28.34        16.69 <

   4   5   4         35.41         39.57        25.77 <

   5   5   4        100.27        132.47        58.87 <

  -3   6   4        125.21        154.95        17.60 o

  -2   6   4          7.73         10.15        21.13 <

  -1   6   4         88.93        111.91        22.56 <

   0   6   4        133.58        162.25        14.05 o

   1   6   4        309.20        286.78        17.18 o

   2   6   4          1.30          3.12        18.53 <

   3   6   4         18.91         13.19        18.96 <

   4   6   4          0.58          2.09        58.86 <

  -5   7   4        414.09        493.21        22.47 o

  -4   7   4         32.49         57.44        18.71 <

  -3   7   4        658.39        722.90        26.04 o

  -2   7   4        394.59        386.50        24.64 o

  -1   7   4          3.74          8.30        24.04 <

   0   7   4         58.33         48.89        19.05 <

   1   7   4         53.58         52.52        19.83 <

   2   7   4        269.61        176.84        54.98 <

   3   7   4        275.90        265.03        25.54 o

  -5   8   4          0.16          4.64        16.68 <

  -4   8   4         29.08          7.40        23.34 <

  -3   8   4          1.96          3.49        26.88 <

  -2   8   4        128.79        104.90        45.19 <

  -1   8   4         25.55         35.23        16.12 <

   0   8   4        269.71        241.89        18.18 o

   1   8   4        172.48        203.39        20.33 o

   2   8   4         31.01         53.89        16.65 <

  -1   9   4         29.07         53.55        13.73 <

   0   9   4         37.00         55.55        15.61 <

   1   9   4        127.84        132.44        18.40 o

  -1  10   4         27.51         41.40        13.69 <

   0  10   4         25.61         41.26        16.06 <

   1  10   4         79.07         78.28        19.17 <

   4   2   5        464.97        416.79        35.46 o

   4   3   5        149.19        161.82        38.59 <

   2   4   5        257.07        257.83        34.07 o

   1   5   5        187.04        214.99        35.37 o

   2   5   5        158.48        167.86        20.06 o

   3   5   5        415.55        376.64        43.52 o

   0   6   5         24.78         17.72        32.16 <

   1   6   5         35.66          6.78        33.53 <

   2   6   5         41.49          1.23        30.17 <

  -1   7   5          6.73          4.94        30.47 <

   0   7   5         58.91         93.58        32.84 <

   1   7   5        188.84        270.48        20.88 o

   2   7   5          6.72          7.38        48.62 <

  -3   8   5          2.57          7.13        24.85 <

  -2   8   5          1.09         11.20        30.13 <

  -1   8   5        390.58        569.40        44.02 o

   0   8   5         17.35         25.49        49.07 <

   1   8   5          0.00         16.91        54.61 <

  -2   9   5        184.36        126.07        65.26 <

  -1   9   5         86.98         52.40        80.86 <

   2   9   5        315.67         49.24        10.60 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=8.2GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       92.81

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6582



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    10.6490

_cell_length_b     7.8100

_cell_length_c     5.2090

_cell_angle_alpha  90.000

_cell_angle_beta  100.430

_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

   3   1   0       2063.71       1793.20        32.54 o

   4   1   0         25.68         14.56        17.94 <

   5   1   0       2437.83       2387.14        56.18 o

   3   2   0         42.60         48.50         3.82 o

   4   2   0        292.81        236.40         9.03 o

   5   2   0         17.80          3.74        10.66 <

   6   2   0        845.02        835.65        29.77 o

   7   2   0        199.64        237.27        26.23 o

   8   2   0         71.02         79.17        25.72 <

   4   3   0        901.95        967.76        10.69 o

   5   3   0        207.96        224.28         8.65 o

   6   3   0       2603.70       2724.75        27.95 o

   7   3   0       4593.41       4818.81        43.17 o

   8   3   0        806.69        931.64        23.89 o

   9   3   0        132.26        123.44        17.14 o

  10   3   0        979.80       1039.29        31.80 o

   6   4   0         92.45         87.05         6.67 o

   7   4   0         60.55         65.42         9.06 o

   8   4   0        139.42        132.76        12.36 o

   9   4   0       1581.19       1605.70        28.26 o

  10   4   0         49.45         84.87        18.51 <

  11   4   0         13.01          8.58        23.59 <

  12   4   0        118.42         89.15        24.67 <

   8   5   0         17.95          2.26         7.38 <

   9   5   0         63.87         71.77        11.31 o

  10   5   0        103.09        141.56        14.63 o

  11   5   0        368.37        341.15        20.44 o

  12   5   0        104.31        125.62        20.08 o

   2   0   1         59.91         58.00         7.25 o

   4   0   1       3339.33       4084.65        43.04 o

   6   0   1         26.77         83.89        17.52 <

   0   1   1       2267.69       1800.01        46.70 o

   1   1   1        359.11        400.15         7.59 o

   2   1   1       6179.72       6440.50        81.80 o

   3   1   1         67.31         82.18         6.94 o

   4   1   1        166.28        162.09         9.14 o

   5   1   1        880.20        835.99        46.78 o

   6   1   1        975.01        928.82        32.94 o

   7   1   1        500.15        516.20        61.93 o

   8   1   1          0.16          1.12        12.94 <

   9   1   1         50.56         47.88        28.35 <

  10   1   1        475.62        458.66        31.94 o

  11   1   1         35.31         62.44        38.34 <

  -1   2   1       3847.89       4010.67        17.22 o

   0   2   1       8614.57       9042.83        33.77 o

   1   2   1        485.21        472.41        23.13 o

   2   2   1        578.89        593.84        16.23 o

   3   2   1        817.67        862.62        14.74 o

   4   2   1        297.57        259.13        14.68 o

   5   2   1        892.33        909.54        38.29 o

   6   2   1         88.31         97.80        11.00 o

   7   2   1        399.20        403.29        61.16 o

   8   2   1       2472.14       2644.82        41.18 o

   9   2   1        516.67        502.95        23.39 o

  10   2   1         74.96         57.17        32.42 <

  11   2   1         14.58         17.44        33.43 <

  12   2   1         76.67         82.25        35.34 <

  -1   3   1        150.04        174.44        10.37 o

   0   3   1        420.76        485.63        25.07 o

   1   3   1        365.98        386.44        17.42 o

   2   3   1       2340.41       2248.30        48.06 o

   3   3   1       3396.53       3456.75        71.69 o

   4   3   1        286.02        334.85        12.29 o

   5   3   1       1397.87       1321.85        45.42 o

   6   3   1        709.60        669.51        15.11 o

   7   3   1          0.75          3.65        11.92 <

   8   3   1         49.68         33.63        15.05 <

   9   3   1        107.19         83.40        16.20 o

  11   3   1         68.49         90.97        19.22 <

  12   3   1         20.45         61.37        22.60 <

  13   3   1         47.85         44.49        28.32 <

  -7   4   1         32.42         23.19        17.50 <

  -6   4   1        356.41        320.67        16.35 o

  -2   4   1       2262.38       2232.04        17.90 o

  -1   4   1         90.59        102.11         7.99 o

   0   4   1         48.50         41.64        12.86 <

   1   4   1        464.43        482.91        32.13 o

   2   4   1        114.43         80.69        34.87 <

   4   4   1        397.65        423.03        14.02 o

   5   4   1         56.21         35.71         9.14 <

   6   4   1       1122.66       1190.76        25.75 o

   7   4   1        156.96        181.58        34.59 o

   8   4   1        321.84        344.27        16.03 o

   9   4   1        135.83        111.09        16.57 o

  10   4   1          4.15          7.30        16.08 <

  11   4   1         37.01         29.83        18.96 <

  12   4   1        216.50        266.75        24.62 o

  13   4   1         40.43         36.70        24.81 <

  14   4   1         35.25         16.64        26.10 <

 -10   5   1         12.44          8.84        13.25 <

  -9   5   1        439.96        405.48        13.41 o

  -8   5   1        298.17        285.54         9.34 o

  -2   5   1        454.73        453.79         9.82 o

  -1   5   1        545.49        583.50        16.40 o

   0   5   1        217.19        219.98        23.16 o

   1   5   1       5061.86       4422.75        82.02 o

   5   5   1       1168.64       1300.98        20.78 o

   6   5   1         31.21         42.03        11.88 <

   7   5   1        810.18        746.39        33.37 o

   8   5   1        288.01        231.57        44.83 o

   9   5   1        895.91        928.21        21.65 o

  10   5   1         19.83         18.63        13.06 <

  11   5   1         60.65         55.12        17.05 <

  12   5   1         57.41         27.14        17.43 <

  13   5   1         24.01         16.51        20.11 <

  -3   6   1        103.78        102.22         4.67 o

  -2   6   1         52.27         57.66         7.99 o

  -1   6   1       3281.34       3250.76        47.01 o

   0   6   1         80.34         88.12        26.79 <

   6   6   1         23.61         32.21        10.32 <

   7   6   1         17.37          1.81        17.63 <

   8   6   1          5.24          7.77        37.12 <

  -3   7   1        404.23        404.99         9.17 o

  -2   7   1         20.76         16.67         9.44 <

  -1   7   1        255.70        249.45        24.73 o

   6   7   1          2.57          3.36         9.19 <

   8   7   1          0.34          5.13        31.93 <

  -3   8   1         52.76         77.46         7.57 o

   7   8   1        311.92        275.77        14.07 o

  -3   9   1        180.02        188.61         9.95 o

   2   0   2       2497.17       2485.82       132.81 o

   4   0   2          0.44          2.24        13.28 <

   6   0   2         17.27         28.31        16.28 <

   8   0   2       3091.21       3106.41       174.34 o

  10   0   2        357.63        397.61        37.62 o

   1   1   2        702.32        785.76        16.53 o

   2   1   2         28.45         21.48         8.19 <

   3   1   2         52.27         66.56        12.71 o

   4   1   2         11.22         11.49         7.34 <

   5   1   2        446.43        408.67        33.18 o

   6   1   2        122.79        102.50         9.46 o

   7   1   2        580.94        581.40        54.31 o

   8   1   2          6.95          5.69        24.36 <

   9   1   2         57.44         67.24        23.26 <

  10   1   2        202.74        228.91        24.78 o

  11   1   2          1.12          3.16        28.25 <

   0   2   2        410.79        466.50        10.54 o

   1   2   2        969.57       1100.17        26.28 o

   2   2   2        440.69        518.72        13.41 o

   3   2   2        563.66        575.18        20.32 o

   4   2   2        102.16         80.25        14.37 o

   5   2   2         94.48        110.52         8.90 o

   6   2   2        741.45        838.64        39.31 o

   7   2   2          0.84          2.75        24.33 <

   8   2   2         11.06          6.01        16.24 <

   9   2   2          5.32          5.64        42.55 <

  10   2   2          6.93          3.40        18.07 <

  12   2   2         67.82         68.03        28.22 <

  -2   3   2        186.85        194.83         9.60 o

  -1   3   2         16.52         23.45         5.23 <

   0   3   2       4075.93       4313.85        49.33 o

   1   3   2       3058.08       2784.77        51.24 o

   2   3   2       1174.68       1164.24       101.47 o

   3   3   2        311.57        258.28        35.90 o

   4   3   2       2195.11       2407.70        83.11 o

   5   3   2        179.38        207.03        13.85 o

   6   3   2         30.48          7.42         9.57 <

   7   3   2          8.40          4.89        41.42 <

   8   3   2       1183.41       1164.29        44.52 o

   9   3   2        206.67        194.70        20.84 o

  10   3   2         46.58         29.58        21.75 <

  11   3   2         14.69          6.09        27.71 <

  12   3   2         31.15         31.12        27.86 <

  -3   4   2       1002.59       1084.13        17.66 o

  -2   4   2        299.91        283.10        11.66 o

  -1   4   2        890.53        838.04        17.50 o

   0   4   2        477.02        394.69        27.74 o

   1   4   2        300.45        292.87        14.00 o

   2   4   2        141.21        145.08        13.65 o

   3   4   2       2133.08       1976.80        39.77 o

   4   4   2        135.41        132.06        20.52 o

   5   4   2         91.28        118.88        21.95 o

   6   4   2          6.76          6.31        18.78 <

   7   4   2       1254.77       1224.27        27.34 o

   8   4   2        492.33        472.02        19.20 o

   9   4   2          1.20          3.58        14.42 <

  10   4   2         20.27          9.56        67.72 <

  11   4   2        162.12        152.69        21.46 o

  12   4   2         30.30         30.88        22.01 <

  -5   5   2        576.48        512.89        10.26 o

  -4   5   2         38.38         40.37         6.59 o

  -3   5   2        576.88        651.29        16.50 o

  -2   5   2        165.53        143.93        10.77 o

  -1   5   2        274.95        297.27        13.41 o

   0   5   2        281.55        292.63        41.38 o

   1   5   2        174.31        161.28        16.26 o

   2   5   2        631.41        579.23        23.38 o

   3   5   2          9.30          2.92        16.51 <

   4   5   2          1.15          3.12        24.93 <

   5   5   2        126.44        143.79        38.72 <

   6   5   2         83.09         57.20        20.21 <

   7   5   2        235.22        282.29        19.71 o

  11   5   2         96.58         96.42        19.92 <

  12   5   2         42.40         42.85        21.26 <

  13   5   2         68.34         66.80        25.12 <

  -2   6   2        517.05        531.87        14.13 o

  -1   6   2         73.95         85.83        12.21 o

   0   6   2        172.19        132.94        14.73 o

   1   6   2        271.06        382.25        19.61 o

   2   6   2          1.34          3.03        20.59 <

   3   6   2         23.38         38.95        30.73 <

   4   6   2        266.64        304.14        39.72 o

   7   6   2        532.96        564.94        21.75 o

   8   6   2         41.30         39.77        17.48 <

   9   6   2         43.95         29.68        35.82 <

  -2   7   2          2.60          2.20        10.35 <

  -1   7   2        678.38        721.20        20.93 o

   0   7   2        186.93        215.93        16.76 o

   1   7   2       1743.76       1765.92        35.86 o

   2   7   2          3.92          6.14        23.11 <

   3   7   2        498.30        522.37        31.88 o

   8   7   2         14.91          1.92        15.40 <

   9   7   2        652.77        722.07        44.24 o

  10   7   2         24.58          4.08        52.13 <

  -2   8   2        484.92        526.82        17.57 o

  -1   8   2         73.34         52.19        12.46 <

   0   8   2         46.02         66.84        21.63 <

   1   8   2         21.11          8.63        26.61 <

   2   8   2         11.56          4.08        33.51 <

  -2   9   2         12.31         10.42        12.18 <

  -1   9   2        309.73        329.15        18.63 o

   0   9   2          1.76          8.98        22.52 <

  -2  10   2        135.48        175.34        16.47 o

  -1  10   2         11.61          9.56        14.78 <

   4   0   3        457.01        424.32        16.84 o

   6   0   3        655.88        656.42        20.16 o

   8   0   3         82.61         87.76        24.17 <

  10   0   3        293.58        135.88        94.08 <

   2   1   3       1064.20       1057.21        63.37 o

   3   1   3         36.64         35.38        13.91 <

   4   1   3        105.33         92.63        10.61 o

   5   1   3         23.22         18.14        11.24 <

   6   1   3        143.74        134.09        10.26 o

   7   1   3         86.48         88.16        12.91 o

   8   1   3       1063.56       1042.69        24.08 o

   9   1   3        122.44         89.25        25.72 <

  10   1   3        139.17         35.61        92.34 <

   1   2   3       1151.08       1180.58        21.50 o

   2   2   3       4924.45       5347.31       150.44 o

   3   2   3       1010.08        948.15        20.34 o

   4   2   3        229.89        230.52        15.18 o

   5   2   3       1464.72       1364.32        23.75 o

   6   2   3        537.44        538.49        38.64 o

   7   2   3        338.85        341.28        15.49 o

   8   2   3         40.74         24.33        15.41 <

   9   2   3        509.14        533.96        66.30 o

  10   2   3        428.66        291.73        88.78 <

  11   2   3         55.30         54.90       102.55 <

   0   3   3        734.38        613.00        23.78 o

   1   3   3        106.18         63.17         9.15 o

   2   3   3          1.88          1.36        11.56 <

   3   3   3        190.17        175.46        27.55 o

   4   3   3          4.04          0.58        17.06 <

   5   3   3         29.56         26.33        16.09 <

   6   3   3         11.17         14.41        24.76 <

   7   3   3        858.07        892.69        72.58 o

   8   3   3          0.02          2.39        17.14 <

   9   3   3          0.42          1.94        23.37 <

  10   3   3        209.08        224.80        48.53 <

  11   3   3          2.16         20.90        93.60 <

  -2   4   3         35.32         35.82        18.89 <

  -1   4   3         10.65          9.30        19.56 <

   0   4   3         48.97         70.95         9.49 o

   1   4   3        223.54        263.47        19.48 o

   2   4   3        297.96        309.40        26.16 o

   3   4   3         40.82         40.61        19.71 <

   4   4   3        124.38        135.72        18.81 o

   5   4   3        322.42        363.40        68.58 o

   6   4   3        697.51        703.28       168.13 <

   7   4   3          0.07         20.11        36.47 <

   8   4   3        222.53        203.34        27.92 o

   9   4   3        130.93        123.85        31.92 <

  11   4   3         16.00         17.31        22.94 <

  -3   5   3         41.77         58.57        24.69 <

  -2   5   3         80.23         63.09        13.02 <

  -1   5   3       2549.17       2814.74        27.26 o

   1   5   3        181.76        168.30        45.88 <

   2   5   3        222.13        193.62        24.00 o

   3   5   3       1865.74       2021.26       162.73 o

   4   5   3          1.14         10.87        68.42 <

   5   5   3          2.09          4.18        22.12 <

   6   5   3         33.94         32.43        28.33 <

   8   5   3         78.81         70.81        24.43 <

   9   5   3        662.82        673.18        37.92 o

  11   5   3         74.72         46.76        70.62 <

  12   5   3          0.95         35.94        94.41 <

  -5   6   3         15.62         13.31        10.11 <

  -4   6   3        169.94        155.43        13.25 o

  -3   6   3        345.93        374.47        19.25 o

  -2   6   3       1048.85        862.52        32.84 o

  -1   6   3          1.27          1.78        12.14 <

   0   6   3        855.04        942.69       109.09 o

   1   6   3        439.81        478.16        26.09 o

   2   6   3          0.62         41.19        64.91 <

   3   6   3        540.66        510.71        28.27 o

   4   6   3        150.74        125.10        29.23 <

   5   6   3         65.84         51.21        26.40 <

  10   6   3         20.67          6.43        33.62 <

  11   6   3        114.72         65.61        65.24 <

  -5   7   3         86.62         69.66        20.62 <

  -4   7   3          5.99          2.57        27.36 <

  -3   7   3        138.61        101.19        39.42 <

  -2   7   3         16.05          3.94        45.14 <

  -1   7   3        585.69        595.54        20.21 o

   0   7   3         40.78         26.58        18.43 <

   1   7   3         16.62          3.77        19.42 <

   2   7   3          8.28          5.82        22.81 <

   3   7   3        102.09        100.61        27.11 <

   4   7   3         12.57         18.27        33.87 <

   5   7   3        119.53        165.54        29.25 o

  -2   8   3         22.81         21.77        13.74 <

  -1   8   3          5.98          6.74        14.07 <

   0   8   3        157.00        152.33        20.48 o

   1   8   3        205.38        216.50        24.81 o

   2   8   3        143.34        157.36        24.39 o

   3   8   3        141.22        191.16        28.88 o

   4   8   3         18.86         30.66        32.07 <

  -2   9   3        144.57        151.22        15.12 o

  -1   9   3         26.54          6.02        15.37 <

   0   9   3        316.82        418.55        25.30 o

   1   9   3         62.44         69.65        21.32 <

   2   9   3         21.35          5.42        20.64 <

   3   9   3         37.08         40.76        24.96 <

  -1  10   3          8.83          4.37        18.44 <

   6   0   4        435.41        370.74        46.41 o

   4   1   4        378.81        385.61        26.15 o

   5   1   4          0.12          1.21        16.25 <

   6   1   4          3.25          3.19        15.62 <

   7   1   4        723.24        683.32        22.20 o

   8   1   4        824.26        781.05        41.07 o

   3   2   4        152.88        155.68        15.37 o

   4   2   4          3.26          2.10        21.52 <

   5   2   4        222.19        231.83        17.74 o

   6   2   4         30.08         14.66        19.30 <

   7   2   4         19.29          4.85        28.53 <

   8   2   4        242.86        308.97        31.94 o

   1   3   4         44.67         50.53        29.11 <

   2   3   4        510.04        427.67        18.79 o

   3   3   4       1460.06       1473.80        74.11 o

   4   3   4          3.09          2.45        16.52 <

   5   3   4          1.15          2.61        26.00 <

   6   3   4        272.09        202.03        66.16 <

   0   4   4          3.71         13.90        28.80 <

   1   4   4       2383.22       2435.28        64.14 o

   2   4   4        688.18        741.14        40.69 o

   3   4   4         47.32         61.18        18.15 <

   4   4   4        114.38         82.20        21.35 <

   5   4   4        767.11        717.56        86.63 o

   7   4   4          0.70         82.03        19.09 <

  -2   5   4        154.14        168.52        20.52 o

  -1   5   4        238.17        194.55        21.92 o

   1   5   4        170.17        160.85        17.07 o

   2   5   4          3.90          2.53        12.24 <

   3   5   4         20.69         11.29        22.24 <

   4   5   4         53.92         62.02        35.72 <

   5   5   4        181.31        110.93        88.69 <

  -3   6   4        161.35        177.64        18.14 o

  -2   6   4          0.68          5.63        17.09 <

  -1   6   4         68.28         67.91        22.09 <

   0   6   4        138.78        179.49        28.78 o

   1   6   4        417.75        358.11        31.58 o

   2   6   4          0.02          1.44        61.36 <

   3   6   4         16.05         23.67        22.70 <

   4   6   4          0.21          4.01       100.86 <

  -4   7   4         13.51         27.46        16.91 <

  -3   7   4        516.18        512.53        27.49 o

  -2   7   4        398.47        318.06        35.65 o

  -1   7   4         12.81          8.08        42.13 <

   0   7   4        127.98         99.10        38.80 <

   1   7   4         31.20         18.57        17.05 <

   2   7   4        233.41        161.31        21.72 o

   3   7   4        265.23        230.26        31.80 o

  -3   8   4         10.47          8.54        48.69 <

  -2   8   4        167.89         81.39        56.35 <

  -1   8   4         21.89         13.90        17.59 <

   0   8   4        152.20        134.13        20.89 o

   1   8   4        170.26        199.61        25.19 o

   2   8   4         61.96         77.11        27.37 <

  -1   9   4         65.76         69.96        18.44 <

   0   9   4         32.25         52.93        20.78 <

   1   9   4        157.37        179.22        26.21 o

   0  10   4         47.99         64.64        22.33 <

   1  10   4         79.93         57.87        25.09 <

   3   3   5         31.48          7.21        23.61 <

   2   4   5        190.23        177.16        33.26 o

   3   4   5          1.27          7.08        24.92 <

   1   5   5        192.00        161.56        25.26 o

   2   5   5        212.90        136.59        34.00 <

   0   6   5         23.84          1.50        26.88 <

   1   6   5        121.63         68.14        28.79 <

   2   6   5         64.33         15.78        42.21 <

  -1   7   5         41.08         11.81        31.00 <

   0   7   5         65.88         28.41        36.09 <

   1   7   5        202.13        238.85        61.29 <

  -3   8   5         19.35          4.02        31.78 <

  -2   8   5          0.89          6.92        46.43 <

  -1   8   5        454.32        335.09        64.84 o

   1   8   5          4.43         23.88        86.91 <

  -2   9   5        234.50        223.52        86.43 <

  -1   9   5         70.48         34.17        81.48 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=9.4GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       92.19

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6551



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    10.6210

_cell_length_b     7.7830

_cell_length_c     5.1580

_cell_angle_alpha  90.000

_cell_angle_beta  100.490

_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

   3   1   0       1930.17       1193.87        40.93 o

   4   1   0         53.83         50.99        27.10 <

   5   1   0       2435.44       2141.08        71.90 o

   3   2   0         32.62         31.03         4.53 o

   4   2   0        304.87        248.43        10.06 o

   5   2   0         20.11         31.06        11.48 <

   6   2   0        813.36        798.71        28.58 o

   7   2   0        126.24        162.43        32.27 o

   8   2   0         74.56         92.96        36.39 <

   4   3   0        822.77        814.33        11.51 o

   5   3   0        257.00        251.02        10.88 o

   6   3   0       2781.45       2807.88        30.77 o

   7   3   0       4752.85       5301.39        51.98 o

   8   3   0        681.70        878.01        25.52 o

   9   3   0        135.91        126.45        24.64 o

  10   3   0       1010.32       1095.25        34.53 o

   6   4   0         86.59         94.98         8.71 o

   7   4   0         51.66         59.43        10.63 o

   8   4   0        120.85        114.01        15.18 o

   9   4   0       1465.11       1396.92        27.88 o

  10   4   0         44.11         52.39        15.11 <

  12   4   0        138.83        128.52        22.61 o

   8   5   0         24.39          1.76         9.10 <

   9   5   0         67.38         63.61        12.78 <

  10   5   0        109.59        114.01        15.62 o

  11   5   0        351.92        405.62        21.79 o

  12   5   0        117.16        145.83        20.92 o

   2   0   1         74.02         87.75         8.06 o

   6   0   1         11.70         15.23        18.33 <

   8   0   1         33.60          1.16        40.65 <

   0   1   1       2084.82       1758.28        35.08 o

   1   1   1        357.04        405.80        24.57 o

   2   1   1       6090.17       7278.25        54.80 o

   3   1   1         82.67         98.99         5.86 o

   4   1   1        168.82        154.31        19.43 o

   5   1   1        982.15        907.59       107.76 o

   6   1   1        864.77        570.64       107.08 o

   7   1   1        564.31        639.80        99.98 o

   8   1   1          0.01          3.48        33.51 <

   9   1   1         60.12         90.65        32.47 <

  10   1   1        421.57        375.02        40.39 o

  11   1   1         37.72         37.27        41.24 <

  -1   2   1       3819.75       4086.02        18.79 o

   0   2   1       8498.38       9132.33       188.25 o

   1   2   1        472.30        602.41        14.28 o

   2   2   1        489.33        508.69        59.45 o

   3   2   1        701.70        790.68        98.97 o

   4   2   1        247.85        205.57        15.14 o

   5   2   1        915.18        909.15        16.17 o

   6   2   1        116.06        110.51        21.96 o

   7   2   1        357.22        293.23        20.73 o

   8   2   1       2336.77       2497.64        41.99 o

   9   2   1        489.27        528.18        27.64 o

  10   2   1         90.57         48.67        33.04 <

  11   2   1         19.03         17.65        31.73 <

  12   2   1         52.17         50.83        30.47 <

  -2   3   1       1064.18       1377.01        14.91 o

  -1   3   1        154.48        162.95         6.70 o

   0   3   1        379.31        651.40       164.68 <

   1   3   1        476.06        599.96        21.28 o

   2   3   1       2397.73       2248.52        56.95 o

   3   3   1       3416.85       3773.75       112.59 o

   4   3   1        315.05        347.66        13.90 o

   5   3   1       1381.77       1728.53       310.67 o

   6   3   1        683.13        588.51        74.57 o

   7   3   1          0.01         21.01        59.70 <

   8   3   1         31.36         30.91        16.36 <

   9   3   1        101.34         82.11        18.65 <

  11   3   1         58.25         99.08        27.94 <

  12   3   1          6.31         21.71        27.12 <

  13   3   1         32.29         16.32        30.49 <

  -6   4   1        327.28        247.05        24.18 o

  -2   4   1       2359.02       2435.87        20.00 o

  -1   4   1        104.91        122.91         9.76 o

   0   4   1         40.45         35.97        12.52 <

   1   4   1        431.44        447.26        47.82 o

   2   4   1        109.14         61.99        51.98 <

   4   4   1        395.39        408.43        15.05 o

   5   4   1         67.61         69.40        10.15 o

   6   4   1       1118.16       1323.23        29.91 o

   7   4   1        156.28        170.90        20.94 o

   8   4   1        366.58        325.20        60.36 o

   9   4   1        153.45        148.20        20.03 o

  10   4   1          6.44          0.64        18.29 <

  11   4   1         33.25          8.90        20.80 <

  12   4   1        230.94        271.83        29.08 o

  13   4   1         54.34         93.39        28.39 <

  14   4   1         37.21         17.31        30.13 <

 -10   5   1         12.94         10.16        27.52 <

  -9   5   1        415.65        466.31        16.64 o

  -8   5   1        267.62        256.63         9.34 o

  -2   5   1        474.73        397.26        10.31 o

  -1   5   1        564.38        661.03        18.42 o

   0   5   1        198.75        200.86        30.79 o

   1   5   1       4933.48       3699.36       108.70 o

   5   5   1       1152.30       1187.96        21.85 o

   6   5   1         34.19         48.32        14.89 <

   7   5   1        748.20        768.92        32.50 o

   8   5   1        295.53        167.49        66.99 <

   9   5   1        838.51        914.68        23.19 o

  10   5   1         28.70         29.70        16.70 <

  11   5   1         48.38         34.87        18.76 <

  12   5   1         58.93         17.42        22.68 <

  13   5   1         11.49          4.14        26.62 <

  -3   6   1         91.63         89.17         5.13 o

  -2   6   1         64.13         86.24        14.53 o

  -1   6   1       3312.41       3401.45        43.31 o

   0   6   1         68.50         96.04        53.16 <

   6   6   1         25.63         31.09        12.70 <

   8   6   1          0.03          3.80        60.30 <

  -3   7   1        414.86        441.29        10.16 o

  -2   7   1         28.77         33.73        11.35 <

  -1   7   1        214.47        215.37        25.34 o

   6   7   1          3.80          7.15        14.12 <

   7   7   1          8.60          1.00        13.46 <

  -2   8   1          1.21          1.59        13.22 <

   7   8   1        309.04        282.13        15.79 o

  -3   9   1        217.95        209.54        10.06 o

   2   0   2       2672.58       2906.98        50.28 o

   4   0   2          0.20          1.10        13.50 <

   6   0   2         21.28         35.00        14.24 <

   8   0   2       3038.80       2668.89       284.86 o

  10   0   2        367.96        378.97        34.02 o

   1   1   2        741.18        811.79        89.52 o

   2   1   2         29.18         25.12         8.38 <

   3   1   2         27.13         35.41         6.27 o

   4   1   2          5.11          7.55         6.86 <

   5   1   2        461.97        438.33        16.10 o

   6   1   2        124.31        110.00        15.89 o

   7   1   2        655.14        557.64        32.92 o

   8   1   2          3.70         11.43        41.81 <

   9   1   2         74.27        104.30        21.16 <

  10   1   2        241.90        221.52        26.52 o

   0   2   2        399.39        461.91        36.06 o

   1   2   2        827.43        862.42        26.24 o

   3   2   2        526.38        579.21        18.65 o

   4   2   2        115.30        114.67        10.79 o

   5   2   2         85.53         76.35        11.23 o

   6   2   2        795.37        966.97        92.75 o

   7   2   2         11.43         10.19        22.22 <

   8   2   2         21.60         17.84        15.53 <

   9   2   2          9.04         11.40        20.21 <

  10   2   2          7.42          7.20        27.59 <

  12   2   2         88.64         74.54        34.30 <

  -2   3   2        195.98        199.11        11.63 o

  -1   3   2         14.71         20.01         5.96 <

   0   3   2       3750.85       4054.52        31.03 o

   1   3   2       3140.37       3056.27        44.63 o

   2   3   2       1183.64       1171.60        24.00 o

   3   3   2        336.55        282.04        42.42 o

   4   3   2       2015.23       2110.63       277.20 o

   5   3   2        214.39        238.29        61.71 <

   6   3   2         36.81         12.17         9.39 <

   7   3   2          8.67          8.78        14.40 <

   8   3   2       1113.59       1218.41        39.06 o

   9   3   2        211.80        169.84        27.15 o

  10   3   2         56.43         73.44        27.32 <

  11   3   2         12.78          1.48        29.04 <

  12   3   2         21.92          1.04        31.16 <

  -3   4   2       1039.14       1110.32        18.95 o

  -2   4   2        320.68        289.82        12.58 o

  -1   4   2        817.48        834.18        39.79 o

   0   4   2        475.19        403.57        42.38 o

   1   4   2        239.34        290.46        64.71 <

   2   4   2         83.02         83.86        31.73 <

   3   4   2       2166.59       2229.61       464.78 <

   4   4   2        169.31        180.05        35.50 o

   5   4   2         65.43         69.66        41.28 <

   6   4   2          0.26          6.83        21.32 <

   7   4   2       1260.01       1743.37       287.05 o

   8   4   2        540.72        498.38        33.54 o

   9   4   2          0.77          3.95        17.30 <

  10   4   2         10.57          4.44        22.54 <

  11   4   2        147.88        151.80        27.48 o

  12   4   2         41.77         23.52        29.23 <

  13   4   2          0.10          1.56        31.74 <

  -5   5   2        537.86        579.78        11.40 o

  -3   5   2        532.42        669.44        18.13 o

  -2   5   2        174.70        162.78         9.89 o

  -1   5   2        246.84        265.83        14.58 o

   0   5   2        289.06        303.56        60.85 <

   1   5   2        179.86        131.75        58.14 <

   2   5   2        714.81        717.38        29.26 o

   3   5   2         12.92          8.62        34.07 <

   4   5   2          8.12         10.51        40.23 <

   5   5   2        139.81        163.37        44.55 <

   6   5   2        104.13         64.37        25.13 <

   7   5   2        193.30        205.96        21.24 o

  10   5   2         39.43         16.77        93.12 <

  11   5   2        148.07          6.09       103.43 <

  12   5   2         61.22         56.54        23.01 <

  13   5   2         76.37         87.28        27.72 <

  -2   6   2        477.55        461.76        16.50 o

  -1   6   2         87.87        119.99        14.03 o

   0   6   2        142.82        131.58        16.35 o

   1   6   2        258.10        341.14        22.79 o

   2   6   2          5.11         20.17        36.44 <

   3   6   2         25.66         13.93        35.94 <

   4   6   2        275.94        302.11        36.20 o

   7   6   2        570.64        610.36        24.17 o

   8   6   2         29.29         20.06        20.42 <

   9   6   2         48.78         36.59        29.29 <

  10   6   2          0.98          4.42        92.83 <

  11   6   2        557.39        164.25       117.16 <

  -1   7   2        570.39        571.91        21.43 o

   0   7   2        231.02        261.70        20.37 o

   1   7   2       1771.96       2150.38        45.73 o

   2   7   2          2.24         14.44        30.27 <

   3   7   2        483.59        494.01        39.18 o

   8   7   2         11.57         13.65        19.12 <

   9   7   2        576.60        635.69        40.85 o

  10   7   2         25.58         42.50        84.70 <

  -2   8   2        524.55        524.51        18.91 o

  -1   8   2         88.16         63.57        16.56 <

   0   8   2         43.76         45.57        19.94 <

   1   8   2         13.21          3.70        43.66 <

   2   8   2          8.97          2.80        30.94 <

  -2   9   2         24.28         17.08        14.77 <

  -1   9   2        297.59        261.47        22.63 o

  -1  10   2          3.71          1.07        19.25 <

   4   0   3        498.74        590.11        93.91 o

   6   0   3        743.43        717.18        46.01 o

   8   0   3         47.27         24.45        27.98 <

  10   0   3        306.62         20.48       117.37 <

   2   1   3        989.39        966.63        21.14 o

   3   1   3         30.52         36.01        13.48 <

   4   1   3        119.93        106.35        15.33 o

   5   1   3         49.11         34.67        10.12 <

   6   1   3         96.53         90.10        12.07 o

   7   1   3        107.55        111.39        15.56 o

   8   1   3       1071.81       1173.33        48.26 o

   9   1   3        145.68         96.08        30.67 <

  10   1   3        216.67         96.54       148.76 <

   1   2   3       1128.52       1201.84       148.15 o

   2   2   3       5114.18       5687.13       139.44 o

   3   2   3       1178.44        986.57        93.09 o

   4   2   3        161.07        167.42        40.15 <

   5   2   3       1411.94       1342.66        57.03 o

   6   2   3        519.00        575.89        15.38 o

   7   2   3        400.00        440.58        65.44 o

   8   2   3         65.20         46.59        17.91 <

   9   2   3        478.11        437.77        39.18 o

  10   2   3        378.49        366.97        87.53 <

   0   3   3        771.36        758.41        26.36 o

   1   3   3         59.90         54.79        17.00 <

   2   3   3         12.12          4.44        15.23 <

   3   3   3        186.68        184.36        19.76 o

   4   3   3          3.32          2.39        19.76 <

   5   3   3         69.94         51.90        23.88 <

   6   3   3          1.42         18.44        38.03 <

   7   3   3        823.70        793.17        65.66 o

   8   3   3          0.16          2.80        22.61 <

   9   3   3          7.87          7.53        22.87 <

  10   3   3        261.00        256.04        89.25 <

  11   3   3          0.16         45.83       146.54 <

  -2   4   3         15.60         16.07        21.65 <

  -1   4   3         34.19         33.65        26.79 <

   0   4   3         42.69         69.58        12.35 o

   1   4   3        209.27        215.99        21.71 o

   2   4   3        244.91        242.36        19.34 o

   3   4   3         95.73         59.88        19.70 <

   4   4   3        138.29        145.35        57.02 <

   5   4   3        358.14        470.94       129.82 <

   6   4   3        689.35        720.47       130.81 o

   7   4   3          7.63         16.03        17.72 <

   8   4   3        252.69        309.09        50.28 o

   9   4   3        133.15        137.69        39.72 <

  11   4   3         31.54         40.14        24.18 <

  -3   5   3         18.90          6.77        23.63 <

  -2   5   3         77.46         78.77        19.12 <

  -1   5   3       2459.96       2821.42        77.03 o

   0   5   3         21.16          5.41        18.65 <

   1   5   3        245.03        194.00        17.88 o

   2   5   3        232.25        196.29        49.74 <

   3   5   3       1794.71       1888.70       188.25 o

   5   5   3          0.03          1.50        31.57 <

   6   5   3         50.49          7.34        32.53 <

   8   5   3         74.14         64.28        27.57 <

   9   5   3        716.48        676.04        41.92 o

  12   5   3          0.11         15.23       145.01 <

  -5   6   3         19.57          5.75        15.39 <

  -4   6   3        147.83        179.97        17.14 o

  -3   6   3        337.43        351.84        19.42 o

  -2   6   3       1168.01       1141.29        35.09 o

  -1   6   3          3.27          2.27        14.11 <

   0   6   3        777.85        886.87       106.78 o

   1   6   3        386.16        462.68        77.80 o

   3   6   3        591.95        551.44       172.74 <

   4   6   3        125.52         91.98        25.70 <

   5   6   3         43.62         11.60        31.50 <

  10   6   3         28.16          9.21        36.27 <

  11   6   3         96.56         41.07       120.12 <

  -6   7   3          0.02          2.94        12.50 <

  -5   7   3         93.53         59.32        26.11 <

  -4   7   3          1.68         14.45        52.29 <

  -3   7   3        154.91        113.02        64.21 <

  -2   7   3         15.52         19.75        71.42 <

  -1   7   3        670.48        607.62       167.19 <

   0   7   3         43.12         37.65        20.40 <

   1   7   3         23.23          3.26        21.69 <

   3   7   3        103.67        123.26        29.38 <

   4   7   3         16.44         11.61        21.54 <

  -2   8   3         15.48          9.91        14.68 <

  -1   8   3          6.64         11.35        18.11 <

   0   8   3        159.35        114.42        22.16 o

   1   8   3        186.59        223.42        27.78 o

   2   8   3        147.73        166.19        30.34 o

   3   8   3        110.81        122.51        30.09 <

   4   8   3         17.98          2.44        33.97 <

  -2   9   3        140.25        134.87        16.53 o

  -1   9   3         14.82         12.92        20.16 <

   0   9   3        322.26        360.35        27.16 o

   1   9   3         50.30         73.17        26.33 <

   2   9   3         19.56          2.64        30.22 <

   3   9   3         23.67         46.10        30.13 <

  -1  10   3          6.19          7.26        22.68 <

   0  10   3          0.57          5.04        22.19 <

   6   0   4        405.42        413.17        45.94 o

   4   1   4        402.94        345.21        21.54 o

   5   1   4          0.94          2.98        22.45 <

   6   1   4          3.17          5.54        22.72 <

   7   1   4        703.03        724.39        32.10 o

   8   1   4        875.19        817.04        47.48 o

   3   2   4        223.77        221.83        38.20 o

   4   2   4          6.10          5.09        31.62 <

   5   2   4        203.11        229.40        26.15 o

   6   2   4         31.76          8.76        24.48 <

   7   2   4          8.69         18.61        25.54 <

   8   2   4        213.14        255.12        41.80 o

   1   3   4         97.38         79.46        35.24 <

   2   3   4        476.84        420.63        42.83 o

   3   3   4       1399.91       1512.11        37.53 o

   4   3   4          5.24          5.97        22.02 <

   6   3   4        273.04        148.83        63.62 <

   0   4   4          5.45         18.44        30.45 <

   1   4   4       2478.66       2486.35       156.14 o

   2   4   4        756.61        800.33        97.41 o

   3   4   4         16.00          6.20        20.36 <

   4   4   4        110.70        104.61        23.26 <

   5   4   4        731.07        614.94        34.52 o

  -1   5   4        263.85        241.35        18.84 o

   1   5   4        127.90        123.84        17.20 o

   3   5   4         18.11         18.15        30.44 <

   4   5   4         72.18         23.23        32.55 <

   5   5   4        233.43        115.75       130.19 <

  -3   6   4        163.84        188.56        23.38 o

  -2   6   4          1.03          1.42        24.65 <

  -1   6   4         50.87         52.05        24.40 <

   0   6   4        147.39        169.20        16.44 o

   1   6   4        435.90        448.46        54.73 o

   2   6   4          0.22          3.23        24.94 <

   3   6   4         16.08         29.01       120.40 <

  -4   7   4         12.21          7.88        18.76 <

  -3   7   4        533.56        444.19        29.40 o

  -2   7   4        409.95        347.23        33.52 o

   0   7   4        146.74        203.64        98.43 <

   1   7   4         32.02          8.90        25.97 <

   2   7   4        201.00        141.53        74.30 <

   3   7   4        224.92        270.24        75.80 <

  -3   8   4         15.57         27.83        88.91 <

  -2   8   4        176.36         60.04        88.15 <

  -1   8   4         28.91         15.58        97.85 <

   0   8   4        124.01        101.61        53.10 <

   1   8   4        195.88        123.59        43.71 <

   2   8   4         70.36         88.71        34.29 <

  -1   9   4         90.28         84.01        21.23 <

   0   9   4         27.92         54.62        28.12 <

   1   9   4        170.63        181.36        32.04 o

   0  10   4         41.46         90.24        29.26 <

   1  10   4         80.48         16.54        31.58 <

   2   4   5        138.54        156.54        29.09 o

   3   4   5          0.08          3.23        62.82 <

   1   5   5        167.31        175.52        40.17 <

   2   5   5        208.14        232.15        39.11 o

   1   6   5        168.34        110.98        42.13 <

   2   6   5         94.63          9.09        32.66 <

  -1   7   5         52.63         55.03        34.74 <

   0   7   5         70.72         74.69        42.11 <

   1   7   5        170.14        192.14        67.42 <

  -2   8   5          1.62          1.42        43.02 <

  -1   8   5        444.62        379.10        80.74 <

   0   8   5         23.29         57.92       131.01 <

  -2   9   5        231.35         30.12       115.48 <

  -1   9   5         64.60         28.06       130.30 <

   0   9   5          0.12         46.99       153.93 <

                                                

#

# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared), status flag

#

data_shelx

_shelx_title '  blodite esrf P=10.0GPa'

_shelx_refln_list_code          4

_shelx_F_calc_maximum       92.01

_exptl_crystal_F_000       182.00

_reflns_d_resolution_high  0.6372



loop_

 _space_group_symop_operation_xyz

 'x, y, z'

 'x+1/2, -y+1/2, z'

 '-x+1/2, y+1/2, -z'

 '-x, -y, -z'



_cell_length_a    10.6130

_cell_length_b     7.7720

_cell_length_c     5.1370

_cell_angle_alpha  90.000

_cell_angle_beta  100.570

_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

   3   1   0       2092.35       1984.37        47.25 o

   4   1   0         55.59         16.18        38.88 <

   5   1   0       2565.00       2456.24        93.28 o

   3   2   0         27.45         50.19        10.34 <

   4   2   0        294.32        312.01       106.66 <

   5   2   0         30.21         32.15        22.93 <

   6   2   0        779.24        921.01        52.11 o

   7   2   0        138.04        201.89        67.61 <

   8   2   0         76.41        131.62        88.94 <

   4   3   0        811.06        919.84        99.60 o

   5   3   0        255.33        343.10        14.00 o

   6   3   0       2850.35       3227.10        46.33 o

   7   3   0       4675.87       6195.99        78.46 o

   8   3   0        733.00       1035.90        46.72 o

   9   3   0         93.68        155.39        38.68 <

  10   3   0        981.16       1267.30        57.91 o

   6   4   0         72.29         94.60        11.73 o

   7   4   0         35.63         60.06        14.99 <

   8   4   0         95.00        115.74        18.08 o

   9   4   0       1452.52       1750.05        40.13 o

  10   4   0         51.55         73.86        24.08 <

  11   4   0         25.56         14.82        32.36 <

  12   4   0        130.86        174.32        43.84 <

   8   5   0         16.72          6.32        18.37 <

   9   5   0         63.29         83.71        17.77 <

  10   5   0        123.50        230.85        26.09 o

  11   5   0        400.78        488.06        29.64 o

  12   5   0        139.12        192.44        28.75 o

   2   0   1         90.41        130.52         8.74 o

   4   0   1       3463.86       5673.89       199.70 o

   6   0   1         13.47         50.71        50.26 <

   8   0   1         26.70         11.12        64.21 <

   0   1   1       2122.31       2000.86       124.56 o

   1   1   1        336.94        496.63        35.90 o

   2   1   1       6198.37       8560.73       114.50 o

   3   1   1         94.94        119.76         9.20 o

   4   1   1        163.08        189.77        14.63 o

   5   1   1       1006.73       1198.15       152.76 o

   6   1   1        892.72       1010.46       105.24 o

   7   1   1        497.84        598.77       121.35 <

   8   1   1          0.16          1.19        40.79 <

   9   1   1         85.83        174.62        56.23 <

  10   1   1        399.63        593.71        64.25 o

  11   1   1         41.42         33.16        56.49 <

  -1   2   1       3965.15       5307.50        44.24 o

   0   2   1       8466.05      11462.48        51.40 o

   1   2   1        490.58        629.85        53.91 o

   2   2   1        408.09        531.92        26.09 o

   3   2   1        782.47        998.37       164.49 o

   4   2   1        243.04        231.73        39.80 o

   5   2   1        837.98        968.97        69.49 o

   6   2   1        150.69        219.10        27.75 o

   7   2   1        346.07        457.66        49.37 o

   8   2   1       2271.60       2859.42       722.01 <

   9   2   1        431.70        441.60       179.35 <

  10   2   1        105.51         51.14        45.14 <

  11   2   1          9.69          5.53        51.14 <

  12   2   1         51.53         35.91        49.10 <

  -2   3   1       1067.05       1642.61        23.21 o

  -1   3   1        159.93        232.93        42.60 o

   0   3   1        495.14        778.34       100.90 o

   1   3   1        457.29        767.33       151.15 o

   2   3   1       2366.77       2631.89       719.31 <

   3   3   1       3290.20       3482.30       879.77 <

   4   3   1        400.78        510.96        38.81 o

   5   3   1       1356.66       1785.96       148.86 o

   6   3   1        682.10        728.94        54.32 o

   7   3   1          0.02         -3.51        19.65 <

   8   3   1         18.97         16.02        23.76 <

   9   3   1        105.01        113.51        50.39 <

  10   3   1          5.63          0.00        28.08 <

  11   3   1         66.37         91.13        35.29 <

  12   3   1          8.06         29.64        38.02 <

  13   3   1         35.62          8.36        41.40 <

  -7   4   1         29.93         23.59        40.32 <

  -6   4   1        321.09        345.84        24.24 o

  -2   4   1       2225.86       3009.29        25.27 o

  -1   4   1        105.87        144.03        16.02 o

   0   4   1         55.60         47.24        26.23 <

   1   4   1        468.59        417.13        53.04 o

   2   4   1        107.17        110.50        82.19 <

   4   4   1        351.59        543.20        21.07 o

   5   4   1         79.12        110.02        16.72 o

   6   4   1       1113.36       1566.54        47.91 o

   7   4   1        156.66        217.68        21.82 o

   8   4   1        357.46        497.29       108.35 <

   9   4   1        183.17        183.24        49.48 <

  10   4   1          9.00         26.81        30.95 <

  11   4   1         40.95          4.52        33.66 <

  12   4   1        233.25        336.03        39.77 o

  13   4   1         75.25         88.45        44.56 <

  14   4   1         22.99          7.86        42.72 <

 -10   5   1         13.77          4.75        28.00 <

  -9   5   1        433.87        495.75        26.25 o

  -8   5   1        224.89        259.60        13.69 o

  -2   5   1        505.04        688.28        15.83 o

  -1   5   1        584.28        686.94        28.45 o

   0   5   1        190.66        240.49        52.82 <

   1   5   1       5018.65       5711.89       112.89 o

   5   5   1       1114.84       1641.01        30.69 o

   6   5   1         32.01         64.29        30.26 <

   7   5   1        805.61        904.74        56.30 o

   8   5   1        302.15        245.37        69.29 <

   9   5   1        767.78       1138.33       405.34 <

  10   5   1         20.82         18.05        39.01 <

  11   5   1         54.59         81.05        29.86 <

  12   5   1         48.60         11.92        31.83 <

  13   5   1         12.18         15.08        36.76 <

  -3   6   1         72.35         92.69         6.77 o

  -2   6   1         59.17         54.25        17.28 <

  -1   6   1       3276.74       3613.67        65.83 o

   0   6   1         78.90        129.40        83.30 <

   6   6   1         24.25         33.19        22.59 <

   7   6   1          2.83          0.00        33.22 <

   8   6   1          1.26        -17.05        64.38 <

   9   6   1        725.63        392.06       138.33 <

  -3   7   1        362.76        528.78        13.33 o

  -2   7   1         44.05         43.93        22.70 <

  -1   7   1        175.94        312.75        66.55 <

   6   7   1          1.19          0.00        15.68 <

   7   7   1          4.00          1.96        27.33 <

   8   7   1          0.44         -2.73        57.71 <

  -3   8   1         28.04         48.23        10.56 <

  -2   8   1          2.65          8.87        27.91 <

   7   8   1        313.91        343.03        29.88 o

  -3   9   1        236.01        275.86        16.23 o

   2   0   2       2776.61       4213.03       185.44 o

   4   0   2          1.42          0.66        16.71 <

   6   0   2         17.98         22.03        25.94 <

   8   0   2       2992.40       3664.34       465.89 o

  10   0   2        323.59        444.72       222.59 <

  12   0   2        135.25          0.00         7.22 <

   1   1   2        721.08       1067.23        34.78 o

   2   1   2         44.85         31.71        12.92 <

   3   1   2          4.54         26.16         9.55 <

   4   1   2          9.95          4.91        11.09 <

   5   1   2        451.38        500.71        18.91 o

   6   1   2        105.63        134.87        17.55 o

   7   1   2        684.18        825.20        59.40 o

   8   1   2          4.03          3.18        22.64 <

   9   1   2         81.74         63.90        32.09 <

  10   1   2        252.06        265.07        42.82 o

  11   1   2          0.66          1.11        44.61 <

  12   1   2          2.06          2.54        73.88 <

  13   1   2        286.25          0.00         5.98 <

   0   2   2        388.79        574.13        49.64 o

   1   2   2        822.75       1117.30        21.63 o

   2   2   2        430.67        683.12        23.88 o

   3   2   2        469.64        642.77        32.05 o

   4   2   2        143.92        202.69        27.28 o

   5   2   2         74.44         91.50        17.02 o

   6   2   2        820.91       1257.72        91.08 o

   7   2   2         13.08         -2.66        21.34 <

   8   2   2         39.49         24.88        29.28 <

   9   2   2          4.06          0.69        31.54 <

  10   2   2         15.48          3.37         8.77 <

  11   2   2          7.50          3.01        40.55 <

  12   2   2         96.51         91.11        50.47 <

  13   2   2          0.77          0.00         5.55 <

  14   2   2        157.16          0.00         6.04 <

  -2   3   2        183.06        216.89        14.23 o

  -1   3   2         13.35         16.70        13.15 <

   0   3   2       3687.04       4700.44        40.41 o

   1   3   2       3213.18       3986.05       130.74 o

   2   3   2       1161.50       1424.18        44.50 o

   3   3   2        293.13        277.49        31.49 o

   4   3   2       2010.75       2649.64       307.77 o

   5   3   2        232.28        300.04        56.77 o

   6   3   2         36.85         11.63        17.22 <

   7   3   2          5.31          8.08        25.25 <

   8   3   2       1109.89       1492.84        38.65 o

   9   3   2        206.27        270.09        32.40 o

  10   3   2         55.58         88.35        35.58 <

  11   3   2          7.45          4.31        40.40 <

  12   3   2         19.81          5.57        46.05 <

  13   3   2         10.41          0.00         5.28 <

  14   3   2        177.83          0.00         5.74 <

  -3   4   2        981.35       1219.69        24.32 o

  -2   4   2        364.83        374.35        19.10 o

  -1   4   2        851.60       1121.21        22.67 o

   0   4   2        475.51        515.82        80.10 o

   1   4   2        225.35        288.41        20.92 o

   2   4   2         62.89         75.40        25.77 <

   3   4   2       2214.25       2582.44       496.75 o

   4   4   2        201.04        144.38        97.09 <

   5   4   2         53.86        130.48        51.84 <

   6   4   2          0.56          7.52        21.75 <

   7   4   2       1266.29       1619.61       132.25 o

   8   4   2        533.47        590.32        60.81 o

   9   4   2          0.23          0.54        32.57 <

  10   4   2          2.49          7.10        41.60 <

  11   4   2        147.07        206.11        79.49 <

  12   4   2         38.45         29.59        47.53 <

  13   4   2          0.36         30.92        49.94 <

  -5   5   2        579.34        686.28        15.77 o

  -3   5   2        586.46        761.88        30.17 o

  -2   5   2        149.21        170.97        14.53 o

  -1   5   2        192.86        258.63        38.66 o

   0   5   2        285.49        336.83        37.36 o

   1   5   2        183.33        146.69        53.43 <

   2   5   2        703.41        745.09       229.26 <

   3   5   2         19.28          7.01        40.99 <

   4   5   2         17.96         -2.28        53.77 <

   5   5   2        145.01        250.03        64.95 <

   6   5   2         76.83         61.89        23.26 <

   7   5   2        173.23        266.80        42.91 o

   8   5   2          2.09         -3.11        47.30 <

   9   5   2          1.06        -20.91        62.04 <

  10   5   2         30.77         36.38       110.90 <

  11   5   2        139.02         37.54       150.07 <

  12   5   2         80.97         50.22        39.12 <

  13   5   2         90.11         82.96        47.06 <

  -4   6   2          9.75         21.84        51.97 <

  -3   6   2        413.56        312.56        76.59 <

  -2   6   2        398.17        527.06       161.55 <

  -1   6   2         77.37        195.15        86.69 <

   0   6   2        186.29        205.90        90.66 <

   1   6   2        245.96        428.81       131.62 <

   2   6   2          9.72          1.53        43.39 <

   3   6   2         25.65         13.87        46.66 <

   4   6   2        213.17        343.55        76.53 <

   7   6   2        584.44        762.18        38.27 o

   8   6   2         23.68         19.45        69.09 <

   9   6   2         52.31         50.15        69.91 <

  10   6   2          3.53         14.76        84.03 <

  11   6   2        565.28        222.33       146.59 <

  12   6   2         17.21        -12.55       236.01 <

  -2   7   2          2.47         -0.73        16.20 <

  -1   7   2        557.89        733.99        28.94 o

   0   7   2        238.83        287.31        27.85 o

   1   7   2       1741.43       2165.85        65.85 o

   2   7   2          5.30         -8.07        51.64 <

   3   7   2        432.36        497.84        64.99 o

   8   7   2          9.65         12.40        42.17 <

   9   7   2        523.42        673.29        64.49 o

  10   7   2         26.61          1.29        92.20 <

  -2   8   2        549.52        714.96        28.20 o

  -1   8   2         91.73         96.36        21.76 <

   0   8   2         29.13         18.96        27.24 <

   1   8   2          5.29          3.60        44.94 <

   2   8   2         16.47         -8.22        51.96 <

  -2   9   2         28.51          7.94        22.73 <

  -1   9   2        253.05        328.41        29.01 o

   0   9   2          0.90         -5.69        37.06 <

  -1  10   2          0.08          3.49        27.06 <

   4   0   3        592.67        798.18        96.70 o

   6   0   3        800.38        932.49        36.57 o

   8   0   3         20.69          0.84        29.96 <

   2   1   3        945.78       1167.80        33.16 o

   3   1   3         14.07         27.77        25.18 <

   4   1   3        135.33        160.35        20.71 o

   5   1   3         69.85         50.94        19.20 <

   6   1   3         66.59         52.62        19.39 <

   7   1   3        144.57        140.53        27.21 o

   8   1   3       1103.96       1380.95        82.32 o

   9   1   3        161.57         26.90        52.75 <

  10   1   3        257.31          0.94         7.86 <

  14   1   3         18.68          0.00        48.32 <

   1   2   3       1155.00       1513.60        52.59 o

   2   2   3       5338.04       6606.88        61.94 o

   3   2   3       1153.23       1252.48       179.94 o

   4   2   3        104.03        204.06        43.21 <

   5   2   3       1300.10       1568.36        63.90 o

   6   2   3        530.61        691.73        36.78 o

   7   2   3        407.06        567.98        36.56 o

   8   2   3         68.05         49.49        29.28 <

   9   2   3        399.81        131.56       147.41 <

  10   2   3        327.77        104.91       118.74 <

   0   3   3        777.03        990.07        33.38 o

   1   3   3         45.79         44.49        18.23 <

   2   3   3         29.89         13.81        18.61 <

   3   3   3        203.91        279.08        29.98 o

   4   3   3          1.13          8.05        24.29 <

   5   3   3         89.54        105.41        39.67 <

   6   3   3          0.01          4.41        28.78 <

   7   3   3        808.75        867.26        51.67 o

   8   3   3          0.18          4.90        18.06 <

   9   3   3         25.07          1.39         6.32 <

  10   3   3        272.75         53.99        88.22 <

  11   3   3          0.15          0.23         4.88 <

  -2   4   3          5.57         33.36        20.80 <

  -1   4   3         60.68         40.09        22.11 <

   0   4   3         45.47         86.92        24.33 <

   1   4   3        236.48        338.51        23.34 o

   2   4   3        235.65        352.42        49.05 o

   3   4   3        142.83        138.18        51.02 <

   4   4   3        118.76        136.67        45.85 <

   5   4   3        381.46        444.68        38.93 o

   6   4   3        619.39        828.60        76.30 o

   7   4   3         22.10         33.26        31.51 <

   9   4   3        138.28          3.79        10.96 <

  10   4   3          3.51          0.29         8.82 <

  11   4   3         54.84         63.90        43.23 <

  13   4   3          0.25          0.00        29.00 <

  -3   5   3         11.42         12.15        20.58 <

  -2   5   3         72.75        108.81        29.32 <

  -1   5   3       2478.65       3333.59        61.40 o

   0   5   3         42.36         34.61        21.38 <

   1   5   3        262.49        272.89        28.79 o

   2   5   3        177.07        180.26        32.39 o

   3   5   3       1742.77       2166.64       150.04 o

   4   5   3         28.91          3.53        30.08 <

   5   5   3          2.63         11.27        37.63 <

   6   5   3         55.74          9.25        49.28 <

   7   5   3         87.72         37.01       568.30 <

   8   5   3         60.68         88.56        40.58 <

   9   5   3        721.34        317.03       476.49 <

  10   5   3          0.48         -6.73        82.13 <

  11   5   3         42.67         11.45       119.65 <

  12   5   3          0.97          6.93       167.11 <

  -5   6   3         10.68         12.87        17.64 <

  -4   6   3        163.25        199.16        30.16 o

  -3   6   3        354.32        442.70        41.58 o

  -2   6   3       1146.39       1392.49        57.20 o

  -1   6   3         13.39          9.28        30.72 <

   0   6   3        754.19       1037.01       151.90 o

   1   6   3        398.50        576.47       124.65 <

   2   6   3          6.20         -0.76        28.92 <

   3   6   3        678.51        627.13       284.41 <

   4   6   3        145.94         86.07        45.28 <

   5   6   3         31.25          6.12        49.48 <

   6   6   3        254.97          0.71        16.68 <

  10   6   3         33.98          2.99        77.36 <

  11   6   3         94.72          1.71       119.72 <

  -7   7   3          4.23          5.83        16.39 <

  -6   7   3          0.00         -0.16        25.59 <

  -5   7   3        116.00         46.65        36.91 <

  -4   7   3          1.22          4.60        46.61 <

  -3   7   3        190.16        195.11        65.42 <

  -2   7   3         13.84         18.15        79.50 <

  -1   7   3        603.76        759.22       188.07 <

   0   7   3         26.66         42.78        35.08 <

   1   7   3         13.70         10.22        30.80 <

   2   7   3          7.44          5.40        33.26 <

   3   7   3        108.21        106.03        49.93 <

   4   7   3         36.11         10.26        47.00 <

   5   7   3        113.67        -36.58        36.58 <

   6   7   3          0.15          0.00         8.06 <

  -2   8   3          2.68          3.78        20.64 <

  -1   8   3          6.44         17.40        23.49 <

   0   8   3        131.77        175.81        34.13 o

   1   8   3        155.47        233.59        36.94 o

   2   8   3        162.13        271.62        41.91 o

   3   8   3        108.98        175.83        42.43 <

   4   8   3         16.35         11.34        48.48 <

   5   8   3        107.37          0.00         6.90 <

  -1   9   3         10.04          9.53        27.11 <

   0   9   3        363.71        562.58        43.30 o

   1   9   3         47.39         76.09        36.70 <

   2   9   3         14.26         -1.34        40.06 <

   3   9   3         17.55         -1.53        47.64 <

  -1  10   3          9.41          1.75        31.06 <

   0  10   3          0.89          4.80        39.19 <

   1  10   3          2.42         11.28        38.05 <

   2  10   3        134.83        104.77        44.66 <

   6   0   4        433.61        578.13       118.07 <

   4   1   4        534.36        560.72        33.83 o

   5   1   4          0.47          7.03        38.79 <

   6   1   4         12.01          5.57        32.84 <

   7   1   4        682.46        811.23        42.57 o

   3   2   4        268.76        372.46        27.07 o

   4   2   4          4.07          3.41        42.70 <

   5   2   4        206.53        280.17        42.02 o

   6   2   4         36.00         -1.09        40.86 <

   7   2   4          0.73          0.28         5.20 <

   1   3   4        126.60        124.63        34.50 <

   2   3   4        495.36        570.51        60.04 o

   3   3   4       1408.75       1886.05       183.02 o

   4   3   4          7.29         16.35        37.49 <

   5   3   4         18.28         -0.74        40.30 <

   6   3   4        255.32         15.82       126.20 <

   0   4   4          4.26         12.00        41.09 <

   1   4   4       2529.36       3195.95       115.45 o

   2   4   4        806.35       1063.06       174.84 o

   3   4   4          5.97          6.53        34.45 <

   4   4   4         85.77         87.58        33.48 <

   5   4   4        675.26        939.39       166.16 o

  -1   5   4        298.02        317.89        45.44 o

   1   5   4         83.25        100.49        41.19 <

   2   5   4          7.13         -9.11        35.08 <

   3   5   4          4.73          9.41        28.53 <

   4   5   4         78.94         43.29        43.88 <

   5   5   4        272.50         10.77       140.67 <

  11   5   4         45.26          0.00        63.21 <

  -3   6   4        191.87        267.51        37.30 o

  -2   6   4          5.96         13.55        54.74 <

  -1   6   4         33.35         51.48        62.74 <

   0   6   4        114.17        168.28        31.11 o

   1   6   4        441.85        552.16       135.57 <

   2   6   4          5.05          4.26        37.81 <

   3   6   4          8.76          1.54        43.29 <

   4   6   4          0.05          0.04         5.72 <

  -4   7   4         10.05         33.81        51.07 <

  -3   7   4        446.86        457.47        50.10 o

  -2   7   4        452.95        442.24        66.45 o

  -1   7   4         11.47        -32.49        69.87 <

   0   7   4        203.37        198.03        86.87 <

   1   7   4         21.49         28.36        39.46 <

   2   7   4        188.65        128.02        42.05 <

   3   7   4        231.29        282.12       125.69 <

  -5   8   4          0.54         -6.65        53.02 <

  -4   8   4         36.37         -0.47        65.48 <

  -3   8   4         31.80          1.17        70.19 <

  -2   8   4        186.60        101.73       108.68 <

  -1   8   4         13.84        -28.94       113.93 <

   0   8   4        118.90        137.57        83.24 <

   1   8   4        240.50        222.50        59.66 <

   2   8   4         89.88        119.60        45.78 <

   3   8   4         21.22          0.00         5.60 <

   6   8   4        303.64          0.00         7.02 <

   7   8   4          1.61          0.00         7.69 <

  -2   9   4          0.43          0.00       205.72 <

  -1   9   4         65.32        109.55        39.22 <

   0   9   4         46.69         41.22        48.05 <

   1   9   4        142.47        186.10        70.60 <

   2   9   4          1.67          0.27         8.80 <

   3   9   4          0.31          0.00         5.70 <

   4   9   4         48.62          0.00         6.20 <

   5   9   4         26.27          0.00         6.76 <

   0  10   4         46.31         66.24        57.23 <

   1  10   4         58.50         69.13        43.69 <

   2  10   4         45.62          0.00         4.99 <

  10   3   5          3.82          0.00        33.71 <

   2   4   5        144.49        185.74        75.61 <

   3   4   5          0.10          4.47        39.19 <

   2   5   5        181.86        276.95        88.94 <

   9   5   5         13.04          0.00        41.19 <

   0   6   5         24.59         43.91        80.04 <

   1   6   5        222.97         88.23        80.87 <

   2   6   5         82.33         41.11       236.07 <

   8   6   5         24.76          0.00        43.11 <

  -2   7   5          5.19         73.32        71.81 <

  -1   7   5         80.64         20.68        69.93 <

   0   7   5         77.41          6.21        82.76 <

   1   7   5        137.27         67.05        99.62 <

  -2   8   5          3.01          1.33        82.50 <

  -1   8   5        360.79        484.77       112.37 <

   0   8   5         34.19         19.67       116.73 <

   5   8   5          0.63          0.00        38.47 <

  -2   9   5        268.22         88.21       136.12 <

  -1   9   5         53.38         29.92       185.20 <

   0   9   5          2.24        -12.55       215.42 <

   2   9   5        360.57          0.00        29.85 <

   8   2   6        291.13          0.00        16.57 <

   5   4   6         59.47          0.00        13.89 <

   7   4   6        129.76          0.00        19.87 <

   4   5   6          0.64          0.00        13.25 <

   6   5   6          2.26          0.00        20.05 <

   3   6   6         34.65          0.00        12.53 <

   5   6   6         10.07          0.00        20.10 <

   2   7   6         29.07          0.00        14.29 <

   3   7   6         52.85          0.00        17.43 <

                                                

