data_2019542
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.9604(12)
_cell_length_b                   3.9604(12)
_cell_length_c                   19.867(8)
_exptl_crystal_F_000             246
_reflns_d_resolution_high        0.7214
_[local]_cod_data_source_file    fa3334IIIsup4.hkl
_[local]_cod_data_source_block   III
_shelx_title                     '   '
_shelx_refln_list_code           4
_shelx_f_calc_maximum            186.70
_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 23074.90 23086.20 151.85 o
0 3 0 10448.30 9958.33 149.41 o
-2 4 0 7852.80 9189.36 159.72 o
-1 5 0 3775.40 3938.49 334.30 o
-1 1 1 3622.43 3713.70 47.71 o
0 2 1 2277.88 2252.36 45.84 o
-2 3 1 1702.72 1671.48 28.55 o
-4 4 1 930.95 939.99 59.57 o
-1 4 1 1120.06 1090.41 39.64 o
-3 5 1 776.48 916.30 78.67 o
0 1 2 1735.81 1677.80 24.29 o
-2 2 2 1252.34 1227.72 39.86 o
-1 3 2 766.30 713.20 18.41 o
-3 4 2 340.88 340.98 22.72 o
0 4 2 250.52 278.66 31.25 o
-2 5 2 192.76 279.45 44.69 o
0 0 3 6962.02 5598.54 133.77 o
-1 2 3 3589.61 3577.20 34.08 o
-3 3 3 2008.43 2027.54 64.31 o
0 3 3 2008.43 1898.44 64.05 o
-2 4 3 1632.22 1724.56 44.87 o
-4 5 3 923.32 1014.30 152.04 o
-1 5 3 923.32 1021.69 171.54 o
-1 1 4 31331.40 34855.50 261.10 o
0 2 4 17543.70 18168.80 137.38 o
-2 3 4 11942.10 11318.00 85.78 o
-4 4 4 5218.40 5189.79 161.85 o
-1 4 4 6698.09 6540.45 107.55 o
-3 5 4 4117.94 4940.18 260.68 o
0 1 5 1878.37 1896.97 34.07 o
-2 2 5 1327.26 1345.50 35.56 o
-1 3 5 1031.37 952.45 24.97 o
-3 4 5 702.99 752.10 35.49 o
0 4 5 591.25 630.03 49.63 o
-2 5 5 498.29 454.15 112.11 o
0 0 6 1877.48 1518.92 82.38 o
-1 2 6 1335.21 1441.34 25.94 o
-3 3 6 530.01 552.31 37.06 o
0 3 6 530.01 464.57 28.34 o
-2 4 6 367.42 408.64 23.37 o
-1 5 6 164.42 139.39 79.18 <
-1 1 7 5310.99 5749.60 83.26 o
0 2 7 3565.09 3649.11 53.73 o
-2 3 7 2729.54 2526.34 37.81 o
-4 4 7 1476.65 1556.55 76.21 o
-1 4 7 1793.48 1835.26 57.96 o
-3 5 7 1218.72 1286.32 92.29 o
0 1 8 20948.60 23084.50 192.38 o
-2 2 8 13216.60 13552.10 131.45 o
-1 3 8 9392.01 9349.74 98.85 o
-3 4 8 5431.02 5447.24 97.44 o
0 4 8 4257.92 4161.50 142.78 o
0 0 9 898.59 842.39 51.67 o
-1 2 9 694.91 733.96 18.84 o
-3 3 9 470.35 457.13 30.83 o
0 3 9 470.35 465.80 30.01 o
-2 4 9 400.39 435.01 29.11 o
-1 1 10 1499.20 1601.83 40.44 o
0 2 10 926.85 906.13 30.55 o
-2 3 10 604.04 577.20 24.95 o
-4 4 10 237.45 265.49 35.96 o
-1 4 10 309.76 294.61 26.65 o
-3 5 10 187.38 209.10 52.76 o
0 1 11 4636.09 4824.48 74.12 o
-2 2 11 3446.02 3497.84 70.94 o
-1 3 11 2733.66 2684.04 60.79 o
-3 4 11 1820.55 1859.55 61.67 o
0 4 11 1497.02 1576.17 117.74 o
-2 5 11 1232.86 1071.38 175.27 o
0 0 12 14353.20 15419.60 420.51 o
-1 2 12 9677.62 9954.70 94.07 o
-3 3 12 5373.52 5387.40 124.50 o
0 3 12 5373.52 4998.08 118.33 o
-2 4 12 4175.60 4178.46 102.94 o
-1 1 13 320.43 301.25 20.27 o
0 2 13 271.57 237.55 21.64 o
-2 3 13 235.75 247.01 18.96 o
-4 4 13 158.57 167.05 62.83 <
-1 4 13 181.23 200.62 24.33 o
0 1 14 1082.09 1043.42 41.93 o
-2 2 14 712.72 725.41 32.21 o
-1 3 14 500.19 521.45 26.57 o
-3 4 14 282.67 307.69 29.00 o
0 4 14 222.23 209.51 45.74 o
0 0 15 4069.39 4444.77 151.36 o
-1 2 15 3179.44 3120.75 62.18 o
-3 3 15 2094.54 2138.23 96.13 o
0 3 15 2094.54 1872.05 83.85 o
-2 4 15 1717.34 1671.48 70.67 o
-1 1 16 6807.69 6052.55 117.09 o
0 2 16 5065.11 4981.37 109.43 o
-2 3 16 3886.65 3940.00 75.22 o
-1 4 16 2401.50 2294.94 142.68 o
0 1 17 119.31 84.05 20.62 o
-2 2 17 108.71 114.65 17.81 o
-1 3 17 99.13 107.62 16.30 o
-3 4 17 81.24 57.81 48.63 <
0 0 18 848.43 961.66 86.40 o
-1 2 18 600.26 564.81 32.00 o
-3 3 18 340.67 353.16 55.55 o
0 3 18 340.67 359.26 46.75 o
-2 4 18 267.17 190.22 42.42 o
-1 1 19 2772.51 2890.66 108.02 o
0 2 19 2254.88 2064.73 95.61 o
-2 3 19 1844.43 1772.99 64.21 o
0 1 20 3438.52 3663.99 142.90 o
-2 2 20 2656.20 2659.41 110.00 o
-1 3 20 2084.17 1922.07 76.21 o
0 0 21 52.35 107.36 43.36 <
-1 2 21 49.36 65.99 17.84 o
-3 3 21 42.94 43.46 54.52 <
0 3 21 42.94 96.73 63.98 <
-1 1 22 528.65 612.79 60.85 o
0 2 22 405.42 392.70 48.76 o
-2 3 22 317.58 289.29 100.62 <
0 1 23 1857.68 2079.32 107.66 o
-2 2 23 1520.80 1682.83 175.28 o
0 0 24 1709.24 2319.57 214.83 o
-1 2 24 1345.48 1591.57 110.45 o
-1 1 25 28.75 81.74 46.02 <