data_2105794
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8114
_cell_length_b                   3.8712
_cell_length_c                   11.6824
_exptl_crystal_F_000             291.47
_reflns_d_resolution_high        0.8017
_[local]_cod_data_source_file    bp50581sup2.hkl
_[local]_cod_data_source_block   1
_shelx_title                     ' '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            188.91
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 33538.00 34180.04 483.63 o
3 0 0 496.74 499.64 34.79 o
4 0 0 7857.79 9673.18 383.97 o
1 1 0 28318.36 26369.17 1093.22 o
2 1 0 883.63 884.03 59.48 o
3 1 0 10288.83 10365.10 233.71 o
4 1 0 349.37 388.53 50.62 o
0 2 0 35688.63 34899.74 2270.95 o
1 2 0 583.60 659.80 29.91 o
2 2 0 19831.92 19393.40 367.04 o
3 2 0 409.03 454.43 39.00 o
4 2 0 5733.75 6408.54 229.36 o
0 3 0 774.14 648.06 68.06 o
1 3 0 11307.35 10991.51 150.33 o
2 3 0 568.88 494.13 37.45 o
3 3 0 5313.26 5743.07 273.82 o
0 4 0 9671.41 8186.81 183.24 o
1 4 0 335.25 315.28 26.69 o
2 4 0 6675.95 6906.86 370.21 o
2 0 1 11.13 10.25 3.37 o
3 0 1 28.45 33.47 6.25 o
4 0 1 7.13 8.21 9.88 o
1 1 1 374.71 390.85 17.92 o
2 1 1 120.81 131.45 9.31 o
3 1 1 52.55 44.60 7.02 o
4 1 1 54.58 49.07 13.37 o
0 2 1 6.86 7.84 2.01 o
1 2 1 20.73 25.15 5.17 o
2 2 1 5.55 14.33 5.56 o
3 2 1 26.45 19.85 6.51 o
4 2 1 6.10 14.45 3.80 o
0 3 1 85.53 82.82 9.54 o
1 3 1 63.64 60.96 7.22 o
2 3 1 66.83 47.85 9.12 o
3 3 1 16.17 15.91 7.03 o
0 4 1 2.81 2.46 7.15 o
1 4 1 21.23 22.30 4.43 o
2 4 1 3.26 13.09 7.07 o
2 0 2 285.02 273.09 15.44 o
3 0 2 665.77 654.29 34.62 o
4 0 2 111.45 133.88 27.62 o
1 1 2 858.54 937.58 25.64 o
2 1 2 789.11 751.32 48.03 o
3 1 2 288.83 263.30 15.48 o
4 1 2 227.01 240.91 26.92 o
0 2 2 277.44 268.42 14.21 o
1 2 2 1224.33 1198.07 29.04 o
2 2 2 199.95 191.62 15.20 o
3 2 2 462.88 492.20 24.80 o
4 2 2 83.54 99.77 14.95 o
0 3 2 572.77 511.16 25.99 o
1 3 2 319.77 307.16 13.41 o
2 3 2 381.00 328.07 23.02 o
3 3 2 153.56 160.76 17.04 o
0 4 2 109.59 108.95 15.11 o
1 4 2 394.87 375.81 23.35 o
2 4 2 83.24 85.18 16.33 o
1 0 3 29054.18 28700.37 644.00 o
2 0 3 790.47 713.61 21.85 o
3 0 3 10099.63 9470.48 118.10 o
4 0 3 336.94 335.65 35.06 o
0 1 3 26351.49 25137.86 332.48 o
1 1 3 4325.08 4619.93 90.60 o
2 1 3 15106.05 15279.31 158.85 o
3 1 3 1338.09 1389.93 39.49 o
4 1 3 4610.84 4327.88 207.07 o
0 2 3 816.80 718.12 28.99 o
1 2 3 17142.96 16714.39 103.90 o
2 2 3 603.52 585.89 33.94 o
3 2 3 7157.61 7471.12 161.22 o
4 2 3 262.86 299.75 32.79 o
0 3 3 10535.32 10270.51 148.12 o
1 3 3 1516.82 1525.87 31.61 o
2 3 3 7142.11 7145.32 106.19 o
3 3 3 713.25 837.44 44.82 o
0 4 3 395.43 381.34 35.73 o
1 4 3 5880.31 5616.84 148.91 o
2 4 3 297.87 338.45 34.00 o
0 0 4 618.75 710.50 52.36 o
1 0 4 1547.83 1805.84 62.53 o
2 0 4 220.06 191.24 13.03 o
3 0 4 573.61 480.47 34.99 o
4 0 4 41.42 54.98 11.42 o
0 1 4 2277.77 2347.65 59.38 o
1 1 4 104.70 103.90 6.58 o
2 1 4 1234.84 1214.19 27.42 o
3 1 4 18.31 14.16 3.46 o
4 1 4 393.79 359.05 28.85 o
0 2 4 208.89 199.13 17.33 o
1 2 4 917.06 928.24 24.68 o
2 2 4 100.50 104.32 9.04 o
3 2 4 414.91 403.13 23.71 o
4 2 4 28.22 31.35 10.91 o
0 3 4 791.61 755.35 40.34 o
1 3 4 23.43 16.17 5.62 o
2 3 4 547.53 439.65 21.20 o
3 3 4 7.65 4.19 12.20 o
0 4 4 29.87 22.35 6.55 o
1 4 4 330.27 316.96 25.59 o
2 4 4 22.05 28.43 11.30 o
0 0 5 10424.82 12058.66 253.20 o
1 0 5 135.21 172.41 16.53 o
2 0 5 5292.53 4941.25 85.14 o
3 0 5 111.98 89.23 14.65 o
4 0 5 1342.26 1321.12 72.76 o
0 1 5 349.32 361.99 25.11 o
1 1 5 3018.41 2950.37 39.89 o
2 1 5 224.26 208.07 9.47 o
3 1 5 1324.76 1293.45 49.36 o
4 1 5 84.87 72.36 12.14 o
0 2 5 5673.88 5871.04 92.12 o
1 2 5 115.01 121.90 8.69 o
2 2 5 3351.76 3529.80 55.00 o
3 2 5 88.16 91.65 12.94 o
4 2 5 983.25 1037.35 51.65 o
0 3 5 200.05 205.17 17.54 o
1 3 5 1472.44 1477.48 37.35 o
2 3 5 143.10 159.00 20.87 o
3 3 5 704.69 778.17 50.39 o
0 4 5 1721.47 1851.03 85.49 o
1 4 5 62.35 70.79 13.40 o
2 4 5 1181.14 1384.07 77.81 o
0 0 6 20939.87 24105.94 398.91 o
1 0 6 529.05 604.92 34.14 o
2 0 6 11958.04 10931.34 251.17 o
3 0 6 353.95 318.05 27.84 o
4 0 6 3551.61 3312.37 302.10 o
0 1 6 843.13 876.20 41.10 o
1 1 6 15200.19 14941.87 190.81 o
2 1 6 608.40 606.65 18.38 o
3 1 6 6134.97 5700.27 104.99 o
4 1 6 262.99 287.15 26.58 o
0 2 6 12682.41 12735.22 134.14 o
1 2 6 447.12 462.56 17.67 o
2 2 6 8027.12 8297.97 86.57 o
3 2 6 289.55 298.73 23.58 o
0 3 6 518.06 512.65 65.42 o
1 3 6 6747.81 6820.60 147.10 o
2 3 6 391.91 392.32 32.11 o
3 3 6 3273.48 3938.99 119.69 o
0 4 6 4392.21 5036.36 145.89 o
1 4 6 248.77 244.23 23.84 o
0 0 7 3667.18 4381.84 179.82 o
1 0 7 807.02 826.52 41.97 o
2 0 7 2349.14 2263.83 61.13 o
3 0 7 284.70 258.30 26.03 o
4 0 7 861.60 732.49 62.89 o
0 1 7 570.78 642.65 33.79 o
1 1 7 1842.96 1923.91 35.47 o
2 1 7 329.78 317.35 15.42 o
3 1 7 971.78 915.26 41.09 o
4 1 7 89.16 109.45 27.20 o
0 2 7 2401.65 2538.46 59.40 o
1 2 7 496.08 486.00 21.26 o
2 2 7 1658.25 1725.52 41.75 o
3 2 7 202.27 196.24 19.24 o
0 3 7 257.32 227.38 18.22 o
1 3 7 1041.40 1031.94 37.23 o
2 3 7 167.86 172.79 18.98 o
0 4 7 942.75 1087.00 84.28 o
1 4 7 174.03 199.08 21.61 o
0 0 8 37.30 105.03 31.57 o
1 0 8 6407.66 6331.57 166.15 o
2 0 8 4.96 1.80 3.56 o
3 0 8 2681.85 2645.46 153.16 o
0 1 8 5864.04 6288.06 94.24 o
1 1 8 495.05 492.16 24.60 o
2 1 8 3820.12 3736.83 50.60 o
3 1 8 212.75 209.87 18.67 o
0 2 8 5.99 9.91 6.51 o
1 2 8 4350.83 4291.59 87.81 o
2 2 8 1.92 -2.42 5.19 o
3 2 8 1965.30 2091.73 111.15 o
0 3 8 2790.21 2884.69 94.25 o
1 3 8 241.04 262.48 19.43 o
2 3 8 1945.86 1950.55 93.30 o
0 4 8 2.45 -1.50 28.12 o
0 0 9 1414.75 1433.68 203.45 o
1 0 9 5106.88 4904.21 106.27 o
2 0 9 924.32 926.24 40.20 o
3 0 9 2376.97 2433.29 98.31 o
0 1 9 4715.69 5014.72 92.92 o
1 1 9 439.87 452.25 31.47 o
2 1 9 3165.04 3050.91 53.28 o
3 1 9 250.50 241.22 20.88 o
0 2 9 954.28 930.37 42.28 o
1 2 9 3591.18 3539.40 85.69 o
2 2 9 664.98 622.73 31.57 o
3 2 9 1773.35 1803.76 73.90 o
0 3 9 2467.55 2413.31 93.66 o
1 3 9 277.58 303.97 34.22 o
2 3 9 1747.80 1716.69 82.30 o
0 0 10 1341.32 1415.76 121.23 o
1 0 10 3844.29 3678.20 114.05 o
2 0 10 902.21 879.62 38.67 o
3 0 10 1935.25 2076.96 87.50 o
0 1 10 4218.09 4461.59 90.31 o
1 1 10 782.75 700.16 34.66 o
2 1 10 2904.80 2886.27 71.59 o
3 1 10 391.05 394.00 32.98 o
0 2 10 979.30 1044.09 46.94 o
1 2 10 2764.85 2694.07 77.05 o
2 2 10 672.84 693.94 51.76 o
0 3 10 2252.69 2116.88 91.09 o
1 3 10 449.04 439.56 46.45 o
0 0 11 6129.78 6152.61 270.37 o
1 0 11 4.97 -12.05 13.65 o
2 0 11 4101.10 3740.62 206.29 o
3 0 11 5.25 14.31 16.76 o
0 1 11 13.60 10.45 5.48 o
1 1 11 3631.75 3404.84 119.86 o
2 1 11 11.43 10.31 4.28 o
0 2 11 4331.00 4578.39 128.82 o
1 2 11 5.18 19.18 11.14 o
2 2 11 2995.19 2936.13 101.20 o
0 3 11 12.54 11.53 15.94 o
1 3 11 1973.80 1946.55 80.19 o
0 0 12 1041.58 1242.87 122.25 o
1 0 12 125.64 134.18 25.74 o
2 0 12 722.17 651.00 60.91 o
0 1 12 167.66 168.39 31.04 o
1 1 12 1744.80 1605.39 85.51 o
2 1 12 137.24 106.49 18.64 o
0 2 12 772.98 821.69 54.81 o
1 2 12 106.94 109.48 18.51 o
0 0 13 2024.64 2173.01 172.22 o
1 0 13 2295.05 2230.72 125.88 o
2 0 13 1522.95 1417.10 81.32 o
0 1 13 2190.08 2562.05 134.19 o
1 1 13 2952.66 3011.34 121.91 o
0 2 13 1573.29 1594.79 112.64 o
0 0 14 33.82 42.35 26.18 o
1 0 14 2792.35 2526.36 139.49 o
0 1 14 2698.78 4785.41 1833.40 o