data_2105799
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.1925(3)
_cell_length_b                   4.1925(3)
_cell_length_c                   21.8920(14)
_exptl_crystal_F_000             330
_reflns_d_resolution_high        0.6581
_[local]_cod_data_source_file    bp5060IIsup3.hkl
_[local]_cod_data_source_block   II
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            178.13
_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 31730.42 30082.02 50.80 o
0 3 0 21832.59 21160.40 86.52 o
-2 4 0 17996.67 18022.04 83.56 o
-1 5 0 10486.53 10479.25 75.45 o
-3 6 0 7492.12 7491.77 111.87 o
-1 1 1 8339.24 8351.29 19.87 o
0 2 1 6880.77 6805.88 28.29 o
-2 3 1 5592.07 5499.06 22.32 o
-4 4 1 3298.16 3313.88 41.50 o
-1 4 1 3885.55 3841.15 30.22 o
-3 5 1 2826.80 2799.15 34.49 o
0 5 1 2131.42 2147.00 55.30 o
-2 6 1 1872.55 1884.63 56.23 o
0 1 2 11556.58 11324.07 33.46 o
-2 2 2 9148.83 9359.21 31.64 o
-1 3 2 6770.94 6761.20 27.88 o
-3 4 2 4170.26 4121.20 29.07 o
0 4 2 3421.96 3378.30 48.93 o
-5 5 2 2084.51 2067.46 63.67 o
-2 5 2 2862.28 2850.29 34.77 o
-4 6 2 1805.79 1790.75 62.62 o
-1 2 3 10440.80 10474.59 23.27 o
-3 3 3 6863.31 6768.40 35.91 o
0 3 3 6863.31 6705.63 45.67 o
-2 4 3 5725.48 5680.83 35.57 o
-4 5 3 3517.67 3525.62 43.21 o
-1 5 3 3517.67 3504.37 46.08 o
-3 6 3 2639.61 2594.88 67.81 o
-1 1 4 30216.13 29980.24 101.80 o
0 2 4 28754.54 26927.79 79.22 o
-2 3 4 23492.78 23405.34 46.80 o
-4 4 4 13236.28 13284.49 95.53 o
-1 4 4 15898.90 15722.05 62.30 o
-3 5 4 11081.73 10992.33 75.21 o
0 5 4 7880.16 7896.34 106.91 o
-2 6 4 6690.72 6664.33 118.29 o
0 1 5 4854.08 4850.06 26.89 o
-2 2 5 4164.97 4191.63 23.24 o
-1 3 5 3457.82 3427.04 19.14 o
-3 4 5 2454.34 2413.51 23.92 o
0 4 5 2105.07 2063.42 36.80 o
-5 5 5 1414.03 1417.99 40.23 o
-2 5 5 1825.56 1840.04 30.97 o
-4 6 5 1260.38 1261.50 53.69 o
0 0 6 12756.59 13385.52 92.38 o
-1 2 6 10265.82 10410.63 29.76 o
-3 3 6 5876.00 5948.61 39.18 o
0 3 6 5876.00 5856.77 42.49 o
-2 4 6 4698.70 4722.72 33.29 o
-4 5 6 2724.20 2709.58 36.16 o
-1 5 6 2724.20 2740.40 39.41 o
-3 6 6 2013.48 2028.70 59.57 o
-1 1 7 14328.86 15181.67 48.03 o
0 2 7 11412.22 11189.41 53.01 o
-2 3 7 9310.86 9320.30 35.70 o
-4 4 7 5494.30 5569.43 59.96 o
-1 4 7 6494.26 6417.91 42.93 o
-3 5 7 4679.76 4682.05 47.99 o
0 5 7 3461.35 3578.01 79.20 o
-2 6 7 3004.71 2958.21 88.34 o
0 1 8 29267.12 29823.09 70.40 o
-2 2 8 24254.86 24165.80 63.99 o
-1 3 8 19606.46 19743.19 52.86 o
-3 4 8 13271.28 13323.97 55.17 o
0 4 8 11061.28 10832.35 88.52 o
-5 5 8 6623.85 6671.52 97.31 o
-2 5 8 9275.03 9198.90 63.26 o
-4 6 8 5639.18 5659.57 151.68 o
0 0 9 2578.97 2672.50 44.12 o
-1 2 9 2383.68 2417.71 20.35 o
-3 3 9 1731.35 1712.62 23.81 o
0 3 9 1731.35 1715.17 30.99 o
-2 4 9 1488.16 1499.45 19.48 o
-4 5 9 1017.40 982.97 22.55 o
-1 5 9 1017.40 1033.37 24.87 o
-3 6 9 831.40 857.72 52.55 o
-1 1 10 12467.22 13352.77 56.47 o
0 2 10 9299.29 9358.04 55.77 o
-2 3 10 7193.66 7143.62 36.87 o
-4 4 10 3928.23 3954.80 52.05 o
-1 4 10 4715.44 4711.08 38.68 o
-3 5 10 3313.96 3337.65 42.29 o
0 5 10 2426.30 2360.00 87.96 o
0 1 11 14306.54 14296.52 72.12 o
-2 2 11 11595.61 11782.72 57.61 o
-1 3 11 9597.87 9530.54 49.00 o
-3 4 11 6774.22 6835.53 46.12 o
0 4 11 5746.49 5670.29 69.15 o
-5 5 11 3632.10 3625.67 125.04 o
-2 5 11 4903.14 4928.33 51.31 o
0 0 12 24241.82 25949.71 158.99 o
-1 2 12 19252.64 19234.38 72.73 o
-3 3 12 12648.66 12529.50 72.59 o
0 3 12 12648.66 12676.05 86.77 o
-2 4 12 10462.72 10488.65 59.05 o
-4 5 12 6196.60 6274.75 62.03 o
-1 5 12 6196.60 6222.19 66.76 o
-1 1 13 1380.21 1346.95 28.23 o
0 2 13 1215.75 1182.83 25.53 o
-2 3 13 1054.85 1049.57 16.85 o
-4 4 13 733.93 732.34 24.17 o
-1 4 13 817.29 828.04 19.47 o
-3 5 13 666.91 664.70 18.68 o
0 5 13 566.87 552.54 49.21 o
0 1 14 11830.71 11878.46 79.50 o
-2 2 14 9185.91 9391.18 66.23 o
-1 3 14 7358.49 7256.55 53.01 o
-3 4 14 5005.14 5084.36 45.30 o
0 4 14 4206.42 4173.56 69.03 o
-2 5 14 3567.05 3605.03 45.15 o
0 0 15 13295.94 13590.55 150.37 o
-1 2 15 10944.14 11042.69 63.72 o
-3 3 15 7680.37 7695.79 71.53 o
0 3 15 7680.37 7756.28 89.47 o
-2 4 15 6496.30 6522.61 52.92 o
-4 5 15 4061.55 4172.91 59.80 o
-1 5 15 4061.55 4054.48 71.62 o
-1 1 16 14385.16 14286.01 94.26 o
0 2 16 11521.91 11482.13 103.09 o
-2 3 16 9410.38 9501.34 66.15 o
-4 4 16 5481.14 5571.60 87.03 o
-1 4 16 6508.64 6472.49 62.87 o
-3 5 16 4646.62 4717.24 56.67 o
0 1 17 834.66 813.98 23.29 o
-2 2 17 736.79 758.93 25.77 o
-1 3 17 654.21 673.37 18.39 o
-3 4 17 536.58 547.32 17.26 o
0 4 17 495.14 512.06 29.16 o
-2 5 17 461.52 449.84 18.78 o
0 0 18 11752.75 11797.35 191.67 o
-1 2 18 9427.86 9449.03 63.79 o
-3 3 18 6396.83 6566.99 73.61 o
0 3 18 6396.83 6151.34 92.52 o
-2 4 18 5358.14 5470.34 57.36 o
-1 1 19 9491.29 9308.45 88.69 o
0 2 19 7958.10 8053.59 91.10 o
-2 3 19 6714.82 6864.86 62.92 o
-4 4 19 4167.16 4210.92 79.61 o
-1 4 19 4858.56 4889.94 58.70 o
-3 5 19 3593.48 3656.96 117.51 o
0 1 20 8199.36 8187.50 92.42 o
-2 2 20 6696.83 6688.10 76.46 o
-1 3 20 5550.60 5596.01 60.86 o
-3 4 20 3930.30 3978.15 55.90 o
0 4 20 3345.90 3424.90 79.97 o
-2 5 20 2867.24 3000.37 180.74 o
0 0 21 661.02 599.71 45.82 o
-1 2 21 589.83 588.26 17.11 o
-3 3 21 487.64 510.86 25.08 o
0 3 21 487.64 488.63 28.07 o
-2 4 21 451.49 477.11 20.72 o
-1 1 22 9593.22 9492.77 99.32 o
0 2 22 7942.65 7902.18 96.97 o
-2 3 22 6634.99 6699.48 74.75 o
-4 4 22 4024.15 3932.48 141.10 o
-1 4 22 4726.11 4811.09 62.21 o
0 1 23 6336.50 6421.64 79.86 o
-2 2 23 5365.66 5280.74 84.91 o
-1 3 23 4569.25 4585.91 61.55 o
-3 4 23 3370.69 3460.20 59.74 o
0 0 24 4651.73 4670.40 133.86 o
-1 2 24 3864.99 3820.97 50.84 o
-3 3 24 2758.78 2778.87 63.78 o
0 3 24 2758.78 2730.90 69.72 o
-2 4 24 2360.58 2425.62 68.60 o
-1 1 25 612.26 604.31 26.31 o
0 2 25 555.03 548.82 29.96 o
-2 3 25 508.65 492.46 21.57 o
-1 4 25 438.88 415.62 48.09 o
0 1 26 7883.25 7888.30 105.47 o
-2 2 26 6612.94 6613.70 97.12 o
-1 3 26 5579.11 5448.22 73.51 o
0 0 27 3888.84 3763.18 123.34 o
-1 2 27 3330.43 3319.36 46.68 o
-3 3 27 2488.18 2528.23 132.88 o
0 3 27 2488.18 2296.30 108.27 o
-1 1 28 2288.78 2243.78 57.64 o
0 2 28 1952.15 2017.63 55.70 o
-2 3 28 1679.34 1547.84 73.19 o
0 1 29 662.30 657.18 31.52 o
-2 2 29 602.15 583.98 35.18 o
0 0 30 6264.96 6021.09 162.99 o
-1 2 30 5295.48 4989.53 90.24 o
-1 1 31 1890.77 1896.89 77.22 o
0 1 32 1264.89 1268.74 108.57 o
0 0 33 729.03 660.34 74.75 o
-1 1 1 11.01 9.91 0.87 o
0 2 1 9.08 6.37 0.78 o
-2 3 1 7.38 4.98 0.84 o
-4 4 1 4.35 -0.75 2.03 <
-1 4 1 5.13 3.43 1.36 <
-3 5 1 3.73 6.27 2.50 <
0 5 1 2.81 13.42 5.81 <
-2 6 1 2.47 30.27 8.28 o
0 1 2 15.26 12.78 0.75 o
-2 2 2 12.08 10.11 1.22 o
-1 3 2 8.94 7.22 0.97 o
-3 4 2 5.51 5.31 1.55 o
0 4 2 4.52 5.56 2.31 <
-5 5 2 2.75 13.24 5.15 <
-2 5 2 3.78 5.00 1.98 <
-4 6 2 2.38 1.32 3.41 <
-1 1 4 39.89 47.66 2.05 o
0 2 4 37.96 34.27 1.91 o
-2 3 4 31.02 24.31 1.43 o
-4 4 4 17.47 12.19 2.85 o
-1 4 4 20.99 15.39 1.96 o
-3 5 4 14.63 11.31 2.46 o
0 5 4 10.40 7.15 3.22 <
-2 6 4 8.83 15.51 7.73 <
0 1 5 6.41 5.80 0.87 o
-2 2 5 5.50 8.34 1.96 o
-1 3 5 4.57 9.43 1.36 o
-3 4 5 3.24 16.23 3.02 o
0 4 5 2.78 14.50 4.49 o
-5 5 5 1.87 16.19 7.05 <
-2 5 5 2.41 16.08 4.02 o
-4 6 5 1.66 17.00 8.62 <
-1 1 7 18.92 20.91 2.52 o
0 2 7 15.07 14.99 1.67 o
-2 3 7 12.29 17.71 1.89 o
-4 4 7 7.25 18.24 5.02 o
-1 4 7 8.57 20.41 2.76 o
-3 5 7 6.18 24.25 4.18 o
0 5 7 4.57 17.49 8.30 <
-2 6 7 3.97 31.05 12.55 <
0 1 8 38.64 49.21 2.77 o
-2 2 8 32.02 33.34 2.81 o
-1 3 8 25.89 23.99 1.95 o
-3 4 8 17.52 19.25 2.71 o
0 4 8 14.60 14.68 3.15 o
-5 5 8 8.75 16.26 6.28 <
-2 5 8 12.25 15.17 3.17 o
-4 6 8 7.45 34.41 15.82 <
-1 1 10 16.46 26.13 3.06 o
0 2 10 12.28 13.89 2.20 o
-2 3 10 9.50 14.77 2.18 o
-4 4 10 5.19 14.02 5.08 <
-1 4 10 6.23 17.56 2.72 o
-3 5 10 4.38 19.71 4.10 o
0 5 10 3.20 7.46 8.74 <
0 1 11 18.89 26.72 3.40 o
-2 2 11 15.31 14.70 2.68 o
-1 3 11 12.67 11.44 1.85 o
-3 4 11 8.94 11.96 2.71 o
0 4 11 7.59 7.88 2.77 <
-5 5 11 4.80 13.34 6.93 <
-2 5 11 6.47 10.57 2.49 o
-1 1 13 1.82 10.05 3.45 <
0 2 13 1.61 4.59 2.46 <
-2 3 13 1.39 6.67 2.60 <
-4 4 13 0.97 12.23 4.79 <
-1 4 13 1.08 11.94 2.65 o
-3 5 13 0.88 11.00 3.18 o
0 1 14 15.62 17.98 3.17 o
-2 2 14 12.13 12.78 2.72 o
-1 3 14 9.71 9.12 1.77 o
-3 4 14 6.61 8.36 2.16 o
0 4 14 5.55 7.29 2.68 <
-2 5 14 4.71 4.85 2.12 <
-1 1 16 18.99 28.35 4.56 o
0 2 16 15.21 14.37 2.76 o
-2 3 16 12.42 14.46 2.55 o
-4 4 16 7.24 6.20 3.38 <
-1 4 16 8.59 9.55 2.20 o
-3 5 16 6.13 6.49 2.30 <
0 1 17 1.10 45.78 7.95 o
-2 2 17 0.97 13.22 5.02 <
-1 3 17 0.86 17.11 3.60 o
-3 4 17 0.71 15.12 3.94 o
0 4 17 0.65 18.16 6.73 <
-2 5 17 0.61 22.76 4.22 o
-1 1 19 12.53 38.38 6.47 o
0 2 19 10.51 21.91 4.89 o
-2 3 19 8.87 16.45 3.93 o
-4 4 19 5.50 12.43 5.23 <
-1 4 19 6.41 14.57 3.52 o
-3 5 19 4.74 21.35 6.60 o
0 1 20 10.83 52.73 8.77 o
-2 2 20 8.84 28.12 6.91 o
-1 3 20 7.33 20.25 4.69 o
-3 4 20 5.19 17.61 4.38 o
0 4 20 4.42 11.32 5.33 <
-1 1 22 12.67 37.77 7.23 o
0 2 22 10.49 28.49 6.29 o
-2 3 22 8.76 28.69 4.96 o
-1 4 22 6.24 26.66 4.80 o
0 1 23 8.37 89.78 11.41 o
-2 2 23 7.08 52.54 9.38 o
-1 3 23 6.03 30.75 6.07 o
-3 4 23 4.45 19.43 6.13 o
-1 1 25 0.81 47.54 8.11 o
0 2 25 0.73 40.68 9.20 o
-2 3 25 0.67 27.60 5.69 o
-1 4 25 0.58 20.16 15.37 <
0 1 26 10.41 12.04 3.87 o
-2 2 26 8.73 7.82 4.31 <
-1 3 26 7.37 7.51 3.29 <
-1 1 28 3.02 4.72 3.40 <
0 2 28 2.58 -6.05 3.69 <
-2 3 28 2.22 -2.18 5.11 <
0 1 29 0.87 26.12 6.40 o
-2 2 29 0.79 15.55 6.21 <
-1 1 31 2.50 12.86 6.38 <
0 2 31 2.19 7.71 8.61 <
0 1 32 1.67 22.06 13.30 <