data_2105800
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.0981(3)
_cell_length_b                   4.0981(3)
_cell_length_c                   21.8212(15)
_exptl_crystal_F_000             342
_reflns_d_resolution_high        0.6630
_[local]_cod_data_source_file    bp5060IIIsup4.hkl
_[local]_cod_data_source_block   III
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            229.69
_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 46455.18 44768.75 137.19 o
0 3 0 26007.62 25627.23 144.53 o
-2 4 0 20650.76 20212.83 187.17 o
-1 5 0 11347.75 11631.79 151.57 o
-3 6 0 7922.75 7616.05 503.11 o
-1 1 1 11713.62 11105.73 54.21 o
0 2 1 8950.34 8708.30 63.36 o
-2 3 1 6969.89 6773.25 52.35 o
-4 4 1 3780.27 3631.12 96.07 o
-1 4 1 4555.12 4500.45 66.46 o
-3 5 1 3177.88 3188.36 73.77 o
0 5 1 2317.31 2358.39 116.25 o
-2 6 1 2005.29 1673.17 239.33 o
0 1 2 16569.82 16614.26 66.51 o
-2 2 2 12032.45 12393.59 75.04 o
-1 3 2 8695.71 8756.04 67.35 o
-3 4 2 5277.11 5380.40 67.89 o
0 4 2 4321.68 4251.49 110.45 o
-5 5 2 2621.18 2631.39 111.89 o
-2 5 2 3611.01 3577.42 78.66 o
-4 6 2 2264.16 2401.39 253.41 o
-1 2 3 13747.43 13442.51 52.37 o
-3 3 3 8241.29 8212.10 92.23 o
0 3 3 8241.29 8243.29 102.27 o
-2 4 3 6672.15 6591.08 75.95 o
-4 5 3 3846.63 3912.89 81.91 o
-1 5 3 3846.63 3931.40 93.15 o
-3 6 3 2793.81 2741.96 208.87 o
-1 1 4 52755.77 51954.18 133.63 o
0 2 4 38507.09 37913.03 148.70 o
-2 3 4 28751.03 28803.56 119.97 o
-4 4 4 14687.88 14977.77 179.89 o
-1 4 4 18017.86 18004.41 147.94 o
-3 5 4 12101.19 12035.65 147.40 o
0 5 4 8399.42 8560.25 205.50 o
-2 6 4 7061.20 6600.42 349.26 o
0 1 5 6738.77 6340.58 48.20 o
-2 2 5 5523.43 5558.27 61.94 o
-1 3 5 4404.72 4337.03 47.09 o
-3 4 5 2945.31 2984.58 50.19 o
0 4 5 2471.42 2482.69 95.71 o
-5 5 5 1575.81 1604.97 85.68 o
-2 5 5 2103.21 2053.64 64.10 o
-4 6 5 1383.45 1432.19 206.03 o
0 0 6 18898.40 20537.62 143.42 o
-1 2 6 13658.28 14280.12 62.66 o
-3 3 6 7495.82 7795.72 101.79 o
0 3 6 7495.82 7572.29 107.64 o
-2 4 6 5953.24 6016.85 70.78 o
-4 5 6 3422.30 3369.73 82.45 o
-1 5 6 3422.30 3344.89 87.75 o
-3 6 6 2513.36 2277.13 281.37 o
-1 1 7 19794.43 19480.14 106.32 o
0 2 7 14528.76 14051.62 109.04 o
-2 3 7 11320.52 11185.80 77.35 o
-4 4 7 6141.16 6270.89 120.59 o
-1 4 7 7426.51 7400.97 109.74 o
-3 5 7 5127.59 5101.55 101.24 o
0 5 7 3663.25 3770.98 153.65 o
0 1 8 42632.82 43571.33 167.82 o
-2 2 8 30672.49 30987.51 156.80 o
-1 3 8 23322.40 23203.68 135.95 o
-3 4 8 14886.76 15081.98 117.84 o
0 4 8 12198.14 12163.89 219.60 o
-5 5 8 7060.55 6956.67 191.52 o
-2 5 8 10093.31 10128.74 146.59 o
0 0 9 3811.69 3796.06 66.62 o
-1 2 9 3354.02 3288.04 36.52 o
-3 3 9 2248.16 2330.47 68.03 o
0 3 9 2248.16 2200.54 67.52 o
-2 4 9 1878.90 1859.86 50.74 o
-4 5 9 1207.67 1221.59 52.89 o
-1 5 9 1207.67 1257.14 56.15 o
-1 1 10 17058.20 18273.63 114.18 o
0 2 10 12223.15 12256.33 123.89 o
-2 3 10 9278.85 9379.43 80.80 o
-4 4 10 4955.04 4992.35 112.21 o
-1 4 10 5977.04 5975.58 96.11 o
-3 5 10 4162.31 4034.30 92.37 o
0 5 10 3019.99 3137.55 221.04 o
0 1 11 18825.77 18366.62 113.74 o
-2 2 11 14383.30 14371.45 129.80 o
-1 3 11 11438.39 11203.71 82.95 o
-3 4 11 7633.22 7735.70 95.82 o
0 4 11 6336.33 6344.85 167.32 o
-5 5 11 3797.10 3913.33 236.01 o
-2 5 11 5303.05 5349.51 119.61 o
0 0 12 32145.04 33201.00 232.38 o
-1 2 12 23432.41 23928.57 114.71 o
-3 3 12 14365.86 15061.26 171.98 o
0 3 12 14365.86 14701.92 186.54 o
-2 4 12 11672.79 11852.45 129.13 o
-4 5 12 6691.46 6676.67 137.62 o
-1 5 12 6691.46 6665.77 132.91 o
-1 1 13 2169.92 2183.29 53.36 o
0 2 13 1809.51 1672.00 50.47 o
-2 3 13 1505.93 1496.24 32.85 o
-4 4 13 963.58 981.19 63.32 o
-1 4 13 1099.09 1123.87 42.72 o
-3 5 13 856.22 890.13 48.74 o
0 1 14 15926.85 16340.46 115.94 o
-2 2 14 12029.85 12353.80 127.48 o
-1 3 14 9482.61 9403.20 84.11 o
-3 4 14 6331.58 6395.54 91.08 o
0 4 14 5286.10 5191.78 144.36 o
-2 5 14 4455.06 4416.95 112.40 o
0 0 15 16908.27 16846.58 181.95 o
-1 2 15 13266.83 13074.15 92.29 o
-3 3 15 8741.23 8782.95 136.49 o
0 3 15 8741.23 8710.38 141.01 o
-2 4 15 7221.58 7230.77 113.76 o
-4 5 15 4267.58 4401.53 159.27 o
-1 5 15 4267.58 4365.27 182.06 o
-1 1 16 17207.87 17846.32 156.74 o
0 2 16 13366.64 13370.00 132.14 o
-2 3 16 10709.70 10881.58 99.24 o
-4 4 16 6051.46 6096.43 162.85 o
-1 4 16 7241.25 7078.20 119.26 o
-3 5 16 5096.10 4959.03 125.38 o
0 1 17 1417.98 1445.70 44.87 o
-2 2 17 1190.63 1159.87 46.99 o
-1 3 17 1016.12 993.93 32.49 o
-3 4 17 781.59 822.86 40.55 o
0 4 17 700.86 690.56 55.59 o
-2 5 17 635.57 756.36 67.81 o
0 0 18 15694.57 16183.32 219.97 o
-1 2 18 12305.68 12325.07 102.34 o
-3 3 18 8132.29 8245.34 160.99 o
0 3 18 8132.29 7887.66 157.93 o
-2 4 18 6749.93 6672.33 110.06 o
-1 1 19 11305.40 11188.42 147.82 o
0 2 19 9189.66 9125.83 139.97 o
-2 3 19 7558.67 7640.50 88.19 o
-4 4 19 4420.38 4608.06 163.22 o
-1 4 19 5246.95 5332.85 109.15 o
-3 5 19 3749.64 3767.40 219.99 o
0 1 20 9613.49 9973.52 134.38 o
-2 2 20 7745.55 7603.45 146.45 o
-1 3 20 6362.66 6314.05 95.47 o
-3 4 20 4454.40 4340.88 101.48 o
0 4 20 3775.33 3779.62 238.82 o
0 0 21 1196.69 1169.20 65.09 o
-1 2 21 1020.34 1039.26 34.92 o
-3 3 21 781.87 818.64 53.16 o
0 3 21 781.87 749.43 57.38 o
-2 4 21 699.45 690.62 37.17 o
-1 1 22 12512.15 12512.63 157.83 o
0 2 22 10208.43 10117.73 172.06 o
-2 3 22 8428.96 8313.51 114.59 o
-1 4 22 5890.00 5942.36 120.85 o
0 1 23 7224.25 7316.51 117.73 o
-2 2 23 5975.86 5976.23 130.56 o
-1 3 23 4985.77 4996.83 98.00 o
-3 4 23 3549.78 3526.78 114.96 o
0 0 24 5580.67 5741.13 188.31 o
-1 2 24 4611.11 4655.16 78.16 o
-3 3 24 3270.46 3193.13 113.89 o
0 3 24 3270.46 3255.09 124.42 o
-2 4 24 2791.28 2669.12 114.75 o
-1 1 25 1087.08 1039.02 43.55 o
0 2 25 948.38 976.92 56.16 o
-2 3 25 838.00 838.58 42.86 o
0 1 26 10113.78 10090.50 170.72 o
-2 2 26 8384.92 8054.37 155.99 o
-1 3 26 7000.63 6864.17 124.92 o
0 0 27 4291.52 4461.46 222.23 o
-1 2 27 3605.26 3674.05 82.89 o
-3 3 27 2604.65 2742.59 268.32 o
-1 1 28 2921.44 2957.67 92.50 o
0 2 28 2488.37 2464.42 93.30 o
-2 3 28 2137.45 2052.26 112.37 o
0 1 29 1119.95 1156.16 57.11 o
-2 2 29 984.04 978.97 94.09 o
0 0 30 7923.80 7676.13 308.35 o
-1 2 30 6628.78 6535.03 139.87 o
-1 1 31 2013.04 2000.04 113.84 o
0 1 32 1770.44 1654.98 153.37 o