data_2019456
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   4.4015
_cell_length_b                   4.4015
_cell_length_c                   8.5398
_exptl_crystal_F_000             402.00
_reflns_d_resolution_high        0.6519
_[local]_cod_data_source_file    ku3126IIsup3.hkl
_[local]_cod_data_source_block   II
_shelx_title                     ' r52 in P6(3)/mmc'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            311.04
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
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
0 1 0 9244.87 9991.42 114.28 o
-1 2 0 96744.23 88806.24 925.61 o
0 2 0 6400.57 6916.03 112.13 o
-1 3 0 4943.55 5246.88 66.63 o
0 3 0 56136.20 55623.09 629.70 o
-2 4 0 45498.75 45648.02 539.95 o
-1 4 0 3371.85 3489.53 90.05 o
0 4 0 2885.49 3220.32 163.30 o
-2 5 0 2503.76 2718.89 139.65 o
-1 5 0 27295.95 27140.35 357.86 o
0 5 0 1933.02 1915.00 149.18 o
-3 6 0 20574.52 20614.44 945.83 o
-2 6 0 1711.05 1448.66 152.98 o
-1 6 0 1518.90 1701.82 139.98 o
0 1 1 12355.66 12739.75 138.45 o
0 2 1 8871.24 9266.58 87.25 o
-1 3 1 7013.18 7223.14 66.87 o
0 3 1 0.00 -18.86 20.69 o
-1 4 1 4923.35 5126.55 71.82 o
0 4 1 4252.94 4298.67 119.07 o
-2 5 1 3717.86 3860.79 148.59 o
-1 5 1 0.00 14.40 30.36 o
0 5 1 2905.69 2851.89 126.65 o
-2 6 1 2587.43 2348.99 132.87 o
-1 6 1 2311.58 2539.39 128.50 o
0 0 2 26520.83 24775.89 461.38 o
0 1 2 20.85 64.93 11.10 o
-1 2 2 18295.85 18496.76 149.29 o
0 2 2 19.75 41.06 16.43 o
-1 3 2 21.31 12.21 12.72 o
0 3 2 11412.32 11538.87 143.21 o
-2 4 2 9489.39 9535.44 158.80 o
-1 4 2 28.68 67.43 28.59 o
0 4 2 32.30 58.28 37.66 o
-2 5 2 35.08 3.38 32.42 o
-1 5 2 6016.98 5691.18 137.72 o
0 5 2 37.47 23.43 50.57 o
-3 6 2 4652.23 4733.54 271.65 o
-2 6 2 37.17 62.43 54.62 o
-1 6 2 36.08 67.83 58.27 o
0 1 3 52613.11 47557.46 308.13 o
0 2 3 38820.52 37848.76 297.09 o
-1 3 3 30479.81 30837.72 196.20 o
0 3 3 0.00 35.88 26.95 o
-1 4 3 20644.47 21011.23 171.92 o
0 4 3 17502.42 17889.07 247.15 o
-2 5 3 15033.50 15281.66 222.81 o
-1 5 3 0.00 31.15 35.21 o
0 5 3 11396.10 11108.88 241.63 o
-2 6 3 10018.21 9737.70 220.58 o
-1 6 3 8848.92 7762.03 296.79 o
0 0 4 7769.52 6996.78 222.34 o
0 1 4 10775.88 10813.34 110.11 o
-1 2 4 6140.10 6140.76 86.76 o
0 2 4 8306.03 8521.29 98.02 o
-1 3 4 6680.16 6827.23 75.89 o
0 3 4 4466.87 4570.66 113.03 o
-2 4 4 3935.81 4039.74 110.39 o
-1 4 4 4652.53 4869.84 79.33 o
0 4 4 3978.56 4363.16 129.25 o
-2 5 4 3440.47 3592.62 100.57 o
-1 5 4 2823.46 2788.78 104.11 o
0 5 4 2637.26 2643.95 133.67 o
-3 6 4 2293.10 1866.01 179.24 o
-2 6 4 2331.08 2259.15 131.97 o
-1 6 4 2070.99 1493.76 325.16 o
0 1 5 2953.71 2879.29 56.66 o
0 2 5 2446.93 2454.76 70.06 o
-1 3 5 2089.79 2104.60 48.58 o
0 3 5 0.00 6.23 29.60 o
-1 4 5 1601.03 1548.63 59.17 o
0 4 5 1421.05 1511.05 88.61 o
-2 5 5 1268.02 1253.42 66.11 o
-1 5 5 0.00 31.05 39.29 o
0 5 5 1019.67 807.73 91.62 o
-2 6 5 917.41 994.19 286.42 o
0 0 6 31561.98 28393.23 546.41 o
0 1 6 17386.30 16750.83 166.28 o
-1 2 6 25355.84 25100.28 245.15 o
0 2 6 13921.78 14305.86 174.12 o
-1 3 6 11439.43 11831.67 123.07 o
0 3 6 17722.49 17646.18 237.89 o
-2 4 6 15195.69 15493.71 242.40 o
-1 4 6 8145.67 8301.62 129.48 o
0 4 6 7003.84 6953.40 169.13 o
-2 5 6 6076.91 6361.56 131.83 o
-1 5 6 10112.96 9658.83 180.14 o
0 5 6 4671.49 4868.70 766.45 o
0 1 7 8987.46 8886.93 112.44 o
0 2 7 7644.13 7722.30 123.32 o
-1 3 7 6609.17 6700.51 98.03 o
0 3 7 0.00 22.41 39.26 o
-1 4 7 5094.42 5018.60 135.68 o
0 4 7 4516.20 4278.74 189.50 o
-2 5 7 4020.51 4037.91 117.28 o
-1 5 7 0.00 68.80 50.68 o
0 0 8 164.91 398.05 81.10 o
0 1 8 1503.11 1447.77 54.95 o
-1 2 8 170.74 229.32 42.43 o
0 2 8 1275.42 1311.51 66.58 o
-1 3 8 1096.68 1125.62 51.24 o
0 3 8 171.79 56.84 46.84 o
-2 4 8 167.78 190.24 54.35 o
-1 4 8 834.67 842.45 63.02 o
0 4 8 736.28 838.66 100.84 o
-2 5 8 653.35 659.08 103.32 o
-1 5 8 144.62 213.67 176.74 o
0 1 9 16004.24 15447.72 173.98 o
0 2 9 13680.25 13953.71 199.99 o
-1 3 9 11819.44 11976.00 149.05 o
0 3 9 0.00 38.29 55.67 o
-1 4 9 9026.10 9108.38 182.79 o
0 4 9 7953.99 8214.83 421.26 o
0 0 10 11660.31 10989.44 629.15 o
0 1 10 968.35 1032.10 57.65 o
-1 2 10 10223.42 10179.73 190.10 o
0 2 10 874.92 997.67 71.77 o
-1 3 10 791.34 782.73 52.98 o
0 3 10 8003.44 7985.26 245.76 o
-2 4 10 7128.45 6590.99 288.62 o
-1 4 10 647.33 392.23 184.59 o
0 1 11 178.21 159.59 41.90 o
0 2 11 166.50 199.22 53.56 o
-1 3 11 154.92 144.62 51.85 o
0 3 11 0.00 92.11 138.10 o
0 0 12 13063.15 12708.53 666.31 o
0 1 12 1753.97 1956.79 98.28 o
-1 2 12 11473.78 11889.24 271.81 o
0 2 12 1548.22 1900.79 400.63 o