data_2105802
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.9490(4)
_cell_length_b                   3.9490(4)
_cell_length_c                   21.871(3)
_exptl_crystal_F_000             366
_reflns_d_resolution_high        0.7311
_[local]_cod_data_source_file    bp5060Vsup6.hkl
_[local]_cod_data_source_block   V
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            287.27
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
-1 2 0 63668.07 66383.98 307.37 o
0 3 0 31118.89 33447.27 423.97 o
-2 4 0 23891.79 24779.26 364.16 o
-1 5 0 12152.53 12898.07 672.54 o
-1 1 1 18122.65 18783.07 120.45 o
0 2 1 13415.37 14773.36 200.16 o
-2 3 1 10174.07 11068.72 125.75 o
-4 4 1 5052.33 5645.17 311.84 o
-1 4 1 6258.52 6575.47 157.80 o
-3 5 1 4138.36 4183.08 177.59 o
0 1 2 24892.62 25347.54 227.61 o
-2 2 2 16783.85 18164.15 176.99 o
-1 3 2 11673.78 11911.84 118.60 o
-3 4 2 6541.68 7345.18 194.12 o
0 4 2 5145.91 5165.85 201.43 o
-2 5 2 4132.25 4085.63 184.61 o
-1 2 3 20301.84 20666.51 130.46 o
-3 3 3 11529.56 11640.68 172.07 o
0 3 3 11529.56 12804.79 286.61 o
-2 4 3 9087.59 9515.14 169.29 o
-4 5 3 4888.28 4630.47 416.85 o
-1 5 3 4888.28 5121.56 487.46 o
-1 1 4 82526.44 81903.54 336.91 o
0 2 4 49488.00 49763.63 358.83 o
-2 3 4 34816.59 35103.04 239.61 o
-4 4 4 16146.78 17336.06 591.27 o
-1 4 4 20352.00 19658.25 268.73 o
-3 5 4 12978.92 12284.01 330.18 o
0 1 5 10599.43 10547.28 204.29 o
-2 2 5 8534.45 8642.13 123.22 o
-1 3 5 6586.07 6462.31 101.61 o
-3 4 5 4098.97 4281.71 145.30 o
0 4 5 3328.89 3136.86 150.95 o
-2 5 5 2746.54 2757.34 328.26 o
0 0 6 29302.89 32904.49 308.01 o
-1 2 6 19246.89 19024.04 149.38 o
-3 3 6 9761.35 9921.18 167.99 o
0 3 6 9761.35 9219.50 190.97 o
-2 4 6 7454.82 7536.20 184.02 o
-1 5 6 3822.14 3551.84 392.92 o
-1 1 7 29156.58 28978.40 282.50 o
0 2 7 20566.51 19981.86 215.29 o
-2 3 7 15577.38 15031.58 155.54 o
-4 4 7 7869.95 8491.23 376.88 o
-1 4 7 9722.56 9202.02 202.25 o
-3 5 7 6441.60 5945.74 298.59 o
0 1 8 57030.43 51059.87 377.59 o
-2 2 8 37253.18 36804.87 277.19 o
-1 3 8 27013.67 25404.82 230.82 o
-3 4 8 16143.82 16920.24 350.68 o
0 4 8 12876.13 12505.49 454.03 o
-2 5 8 10392.57 10670.31 681.74 o
0 0 9 6412.43 7131.79 170.86 o
-1 2 9 5503.78 5403.37 83.00 o
-3 3 9 3378.87 3352.56 132.93 o
0 3 9 3378.87 2945.74 111.30 o
-2 4 9 2706.02 2506.01 126.87 o
-1 1 10 24426.95 22682.95 219.81 o
0 2 10 16706.33 14782.38 277.40 o
-2 3 10 12194.34 12308.58 159.11 o
-4 4 10 5832.41 6146.84 314.07 o
-1 4 10 7291.70 6964.75 223.51 o
-3 5 10 4730.72 4706.22 418.02 o
0 1 11 26067.43 24483.01 231.87 o
-2 2 11 19256.49 18956.12 244.33 o
-1 3 11 14893.38 13678.48 208.89 o
-3 4 11 9497.42 10095.24 247.59 o
0 4 11 7733.48 7585.38 556.05 o
0 0 12 39354.27 42656.84 446.18 o
-1 2 12 26849.78 25360.41 208.68 o
-3 3 12 15213.08 14873.31 365.47 o
0 3 12 15213.08 13258.79 298.56 o
-2 4 12 11985.01 11448.66 282.32 o
-1 1 13 3929.19 3870.07 85.50 o
0 2 13 3106.91 2927.75 132.73 o
-2 3 13 2448.85 2586.19 90.63 o
-1 4 13 1617.28 1425.26 106.81 o
0 1 14 21844.82 21153.65 222.96 o
-2 2 14 15805.96 16668.02 319.69 o
-1 3 14 11998.51 11386.15 188.93 o
-3 4 14 7479.24 8177.89 209.44 o
0 4 14 6044.48 5869.31 487.24 o
0 0 15 21737.58 22162.43 365.28 o
-1 2 15 16521.68 16452.46 212.94 o
-3 3 15 10366.23 10641.66 325.38 o
0 3 15 10366.23 9762.69 407.43 o
-2 4 15 8396.89 8615.08 256.82 o
-1 1 16 18640.73 18810.61 227.57 o
0 2 16 13854.29 13803.89 312.74 o
-2 3 16 10691.19 11319.90 206.91 o
-1 4 16 6782.26 6541.14 274.78 o
0 1 17 2709.47 2752.98 101.05 o
-2 2 17 2140.45 2075.37 117.93 o
-1 3 17 1723.32 1734.73 84.90 o
-3 4 17 1188.26 1147.59 227.25 o
0 0 18 20323.31 21324.38 358.72 o
-1 2 18 15300.63 15014.70 197.05 o
-3 3 18 9449.37 10359.91 343.05 o
0 3 18 9449.37 8879.50 300.10 o
-2 4 18 7605.91 8134.03 464.77 o
-1 1 19 12860.23 12745.39 224.01 o
0 2 19 10194.05 10680.70 274.50 o
-2 3 19 8207.55 8599.18 229.60 o
-1 4 19 5495.78 4201.23 390.47 o
0 1 20 9511.18 9209.82 220.40 o
-2 2 20 7348.25 7466.58 302.82 o
-1 3 20 5814.56 5900.95 175.84 o
0 0 21 2310.58 2616.18 164.02 o
-1 2 21 1856.90 1892.14 83.50 o
-3 3 21 1271.21 973.95 245.63 o
0 3 21 1271.21 1045.59 137.61 o
-1 1 22 14446.08 14131.76 314.09 o
0 2 22 11404.49 12028.19 326.19 o
-2 3 22 9137.18 9632.68 258.32 o
0 1 23 7191.83 7387.15 233.11 o
-2 2 23 5825.63 5669.38 255.90 o
-1 3 23 4771.01 5072.25 258.41 o
0 0 24 5169.64 5287.27 327.15 o
-1 2 24 4091.23 4234.45 152.65 o
-1 1 25 1886.98 1927.37 137.17 o
0 2 25 1563.90 1553.69 180.67 o
0 1 26 10300.35 10326.95 322.24 o
-2 2 26 8300.50 8838.01 360.46 o
0 0 27 3688.36 4276.97 519.31 o
-1 2 27 3040.44 3139.15 152.68 o
-1 1 28 2512.56 2678.63 188.20 o