data_2105798
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.2651(4)
_cell_length_b                   4.2651(4)
_cell_length_c                   21.929(3)
_exptl_crystal_F_000             324
_reflns_d_resolution_high        0.7337
_[local]_cod_data_source_file    bp5060Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            218.82
_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 47881.01 48338.65 240.09 o
0 3 0 23705.53 23874.08 271.62 o
-2 4 0 18595.99 18408.42 225.89 o
-1 5 0 10109.11 10329.94 214.84 o
-1 1 1 3960.86 3817.42 48.59 o
0 2 1 2932.74 2790.40 61.72 o
-2 3 1 2361.79 2414.22 45.95 o
-4 4 1 1404.82 1384.59 103.22 o
-1 4 1 1649.81 1543.54 49.90 o
-3 5 1 1206.81 1362.24 78.24 o
0 5 1 912.23 844.89 133.95 o
0 1 2 5942.09 6036.64 76.89 o
-2 2 2 3990.38 4085.56 66.43 o
-1 3 2 2842.78 2861.35 42.37 o
-3 4 2 1707.88 1791.26 56.48 o
0 4 2 1392.87 1475.42 109.10 o
-2 5 2 1159.30 1319.99 90.42 o
-1 2 3 10242.81 10374.43 85.05 o
-3 3 3 6397.65 6240.42 109.98 o
0 3 3 6397.65 6224.40 185.59 o
-2 4 3 5319.19 5213.40 80.56 o
-4 5 3 3260.75 3309.36 144.88 o
-1 5 3 3260.75 3078.58 120.07 o
-1 1 4 28412.95 28641.64 134.81 o
0 2 4 16809.45 16377.63 250.63 o
-2 3 4 11949.56 11942.20 105.50 o
-4 4 4 5925.07 5815.91 165.26 o
-1 4 4 7298.24 7119.64 135.48 o
-3 5 4 4870.13 4787.14 144.30 o
0 1 5 2019.11 2034.33 68.54 o
-2 2 5 1704.82 1753.08 47.39 o
-1 3 5 1432.82 1482.80 38.40 o
-3 4 5 1040.08 1201.14 57.37 o
0 4 5 898.79 1264.54 104.34 o
-2 5 5 783.58 1218.62 77.00 o
0 0 6 14814.02 16039.56 201.56 o
-1 2 6 9742.70 9875.27 78.82 o
-3 3 6 5230.38 5236.21 107.05 o
0 3 6 5230.38 4944.18 173.41 o
-2 4 6 4137.94 4038.13 75.09 o
-4 5 6 2358.70 2518.40 128.59 o
-1 5 6 2358.70 2218.65 123.96 o
-1 1 7 6831.97 6462.36 95.14 o
0 2 7 4944.73 5138.03 133.06 o
-2 3 7 3928.65 3930.72 66.32 o
-4 4 7 2271.98 2394.57 112.30 o
-1 4 7 2694.96 2593.11 100.62 o
-3 5 7 1930.16 2066.71 87.11 o
0 1 8 19438.77 20258.92 222.36 o
-2 2 8 12793.70 12741.63 160.75 o
-1 3 8 9480.95 9182.22 154.76 o
-3 4 8 5962.72 6420.80 144.05 o
0 4 8 4871.64 4676.08 205.43 o
-2 5 8 4023.02 3678.65 153.45 o
0 0 9 2089.49 2148.28 74.43 o
-1 2 9 1999.10 2029.22 40.80 o
-3 3 9 1534.95 1479.64 66.72 o
0 3 9 1534.95 1414.50 100.31 o
-2 4 9 1342.90 1190.58 56.91 o
-4 5 9 945.61 661.82 67.70 o
-1 5 9 945.61 682.98 117.55 o
-1 1 10 5276.15 5073.81 107.28 o
0 2 10 3705.44 3986.18 93.18 o
-2 3 10 2795.69 2739.25 59.02 o
-4 4 10 1481.83 1373.96 89.11 o
-1 4 10 1790.81 1812.58 90.40 o
-3 5 10 1243.62 1040.10 86.40 o
0 1 11 6348.99 6669.83 150.78 o
-2 2 11 4903.76 4887.12 93.20 o
-1 3 11 3981.06 3777.08 81.04 o
-3 4 11 2763.53 2917.22 124.53 o
0 4 11 2333.67 2142.49 149.44 o
-2 5 11 1984.07 1691.68 136.00 o
0 0 12 29573.75 29490.07 310.92 o
-1 2 12 20715.04 20966.29 123.49 o
-3 3 12 12489.76 13259.30 225.38 o
0 3 12 12489.76 12618.58 326.84 o
-2 4 12 10118.85 10048.64 200.37 o
-4 5 12 5765.36 4859.30 353.16 o
-1 1 13 444.40 484.97 38.51 o
0 2 13 415.04 250.52 18.15 o
-2 3 13 374.96 348.01 24.73 o
-4 4 13 279.67 311.15 59.28 o
-1 4 13 306.06 315.40 42.19 o
-3 5 13 257.72 169.89 50.66 o
0 1 14 4588.48 4692.92 92.92 o
-2 2 14 3442.26 3767.16 89.11 o
-1 3 14 2706.09 2703.18 75.30 o
-3 4 14 1802.80 1794.55 91.47 o
0 4 14 1505.05 1440.60 133.18 o
-2 5 14 1269.65 1247.20 168.12 o
0 0 15 12460.06 12588.41 223.40 o
-1 2 15 9967.98 9940.82 130.60 o
-3 3 15 6837.19 7395.03 232.85 o
0 3 15 6837.19 6709.25 259.36 o
-2 4 15 5748.00 5715.15 202.95 o
-1 1 16 6540.67 6122.35 157.35 o
0 2 16 5064.16 4307.04 117.45 o
-2 3 16 4050.59 3851.83 93.10 o
-4 4 16 2272.13 1889.14 148.11 o
-1 4 16 2726.12 2748.90 129.38 o
0 1 17 215.90 275.96 51.27 o
-2 2 17 203.94 254.64 29.91 o
-1 3 17 190.45 206.82 29.76 o
-3 4 17 168.03 137.00 31.43 o
0 0 18 9467.01 9968.82 266.36 o
-1 2 18 7406.04 8036.96 123.30 o
-3 3 18 4889.55 4874.15 176.60 o
0 3 18 4889.55 5122.82 246.55 o
-2 4 18 4060.17 4333.50 138.90 o
-1 1 19 3823.44 3945.51 127.87 o
0 2 19 3174.53 2817.84 140.13 o
-2 3 19 2660.57 2686.20 98.90 o
0 1 20 3385.41 4465.31 154.16 o
-2 2 20 2727.25 2741.12 111.10 o
-1 3 20 2235.62 2130.24 125.26 o
0 0 21 280.77 301.69 53.83 o
-1 2 21 270.88 312.92 30.65 o
-3 3 21 252.24 266.68 59.52 o
0 3 21 252.24 294.74 69.10 o
-2 4 21 245.11 252.08 88.65 <
-1 1 22 3277.67 3442.00 127.73 o
0 2 22 2674.67 2865.39 173.11 o
-2 3 22 2209.71 2420.27 106.26 o
0 1 23 2474.33 3201.49 174.67 o
-2 2 23 2085.13 1918.22 99.91 o
-1 3 23 1768.00 2155.32 127.85 o
0 0 24 3825.30 4007.57 202.65 o
-1 2 24 3152.68 3369.15 110.61 o
-3 3 24 2217.19 2374.67 232.66 o
-1 1 25 99.74 180.06 34.99 o
0 2 25 97.06 244.91 63.72 o
-2 3 25 94.79 351.28 73.93 o
0 1 26 2572.72 3612.86 197.92 o
-2 2 26 2134.69 2499.51 226.37 o
0 0 27 3253.80 3392.38 277.15 o
-1 2 27 2777.19 2733.28 196.27 o
-1 1 28 729.42 561.97 115.09 o
-1 1 1 4791.20 4992.53 56.57 o
0 2 1 3547.55 3589.38 60.36 o
-2 3 1 2856.90 2903.49 41.61 o
-4 4 1 1699.32 1913.64 124.85 o
-1 4 1 1995.67 1998.98 58.64 o
-3 5 1 1459.79 1589.67 83.48 o
0 1 2 7187.76 7087.06 60.14 o
-2 2 2 4826.91 5055.02 98.20 o
-1 3 2 3438.72 3529.21 53.36 o
-3 4 2 2065.91 2205.32 68.14 o
0 4 2 1684.86 1695.53 88.56 o
-5 5 2 1013.68 955.81 139.03 o
-2 5 2 1402.33 1640.25 85.62 o
-1 1 4 34369.31 35329.67 259.95 o
0 2 4 20333.30 20997.63 156.99 o
-2 3 4 14454.62 13942.49 103.53 o
-4 4 4 7167.17 7140.20 237.60 o
-1 4 4 8828.21 9322.70 155.22 o
-3 5 4 5891.08 6083.86 165.30 o
0 1 5 2442.39 2397.40 46.21 o
-2 2 5 2062.21 2105.89 92.32 o
-1 3 5 1733.19 1766.25 40.31 o
-3 4 5 1258.11 1447.28 62.80 o
0 4 5 1087.21 1332.69 82.66 o
-2 5 5 947.85 1239.14 76.97 o
-1 1 7 8264.19 7890.31 127.43 o
0 2 7 5981.32 6014.93 95.87 o
-2 3 7 4752.23 4752.03 81.47 o
-4 4 7 2748.26 2820.42 156.71 o
-1 4 7 3259.92 3513.00 98.83 o
-3 5 7 2334.79 2402.94 110.04 o
0 1 8 23513.82 24378.66 177.23 o
-2 2 8 15475.72 15742.42 229.26 o
-1 3 8 11468.49 11662.09 104.54 o
-3 4 8 7212.72 7203.74 170.73 o
0 4 8 5892.90 5831.27 223.45 o
-2 5 8 4866.39 4952.82 157.02 o
-1 1 10 6382.22 5714.72 134.83 o
0 2 10 4482.23 4505.36 101.91 o
-2 3 10 3381.76 3393.46 86.61 o
-4 4 10 1792.47 1791.51 132.49 o
-1 4 10 2166.22 2297.86 98.48 o
-3 5 10 1504.33 1437.69 100.99 o
0 1 11 7679.96 7896.67 117.82 o
-2 2 11 5931.76 5479.87 153.67 o
-1 3 11 4815.63 4866.84 76.39 o
-3 4 11 3342.87 3264.23 123.82 o
0 4 11 2822.89 2867.43 131.18 o
-2 5 11 2400.00 2230.42 161.68 o
-1 1 13 537.56 556.57 32.60 o
0 2 13 502.04 535.39 42.41 o
-2 3 13 453.56 450.36 31.84 o
-4 4 13 338.30 284.55 58.92 o
-1 4 13 370.22 374.29 42.00 o
-3 5 13 311.75 308.23 91.24 o
0 1 14 5550.38 5931.00 109.02 o
-2 2 14 4163.88 2781.63 67.06 o
-1 3 14 3273.38 3371.30 70.11 o
-3 4 14 2180.73 2150.20 107.45 o
0 4 14 1820.56 1722.37 140.18 o
-2 5 14 1535.82 1380.88 182.12 o
-1 1 16 7911.82 7932.35 237.41 o
0 2 16 6125.78 6292.90 131.68 o
-2 3 16 4899.74 4787.91 124.56 o
-1 4 16 3297.61 3537.63 134.75 o
0 1 17 261.16 319.83 32.58 o
-2 2 17 246.69 234.54 28.40 o
-1 3 17 230.37 264.58 29.66 o
-3 4 17 203.25 232.26 41.84 o
0 4 17 192.91 172.98 52.86 o
-1 1 19 4624.96 4415.26 134.95 o
0 2 19 3840.02 3588.40 135.85 o
-2 3 19 3218.31 3127.23 129.90 o
-1 4 19 2306.06 2384.31 167.72 o
0 1 20 4095.11 4442.35 141.53 o
-2 2 20 3298.98 2679.80 125.36 o
-1 3 20 2704.29 2795.09 105.75 o
-1 1 22 3964.79 3670.62 182.19 o
0 2 22 3235.38 3200.83 138.89 o
-2 3 22 2672.94 2720.12 117.59 o
0 1 23 2993.04 2947.27 123.20 o
-2 2 23 2522.25 2501.54 175.97 o
-1 3 23 2138.64 2001.86 110.26 o
-1 1 25 120.64 210.39 43.67 o
0 2 25 117.41 236.84 59.43 o
-2 3 25 114.66 153.82 68.50 <
0 1 26 3112.06 3153.86 134.75 o
-1 1 28 882.33 1021.76 176.02 o