data_2019443
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.3822
_cell_length_b                   5.3822
_cell_length_c                   34.6521
_exptl_crystal_F_000             828.00
_reflns_d_resolution_high        0.5533
_[local]_cod_data_source_file    fn3162Isup2.hkl
_[local]_cod_data_source_block   I
_shelx_title                     ' import in R -3 m'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            347.01
_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, y, z'
'x, x-y, z'
'-y, -x, 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'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+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'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -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'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'y+2/3, x+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'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'y+1/3, x+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 101043.84 90482.20 891.05 o
0 3 0 57333.16 56566.84 459.44 o
-2 4 0 120414.18 122122.96 1329.28 o
-1 5 0 29162.56 29684.80 227.25 o
-3 6 0 22403.39 22908.36 236.60 o
0 6 0 29284.78 31777.82 328.32 o
-2 7 0 12991.21 13482.95 122.22 o
-4 8 0 17716.84 19137.28 212.48 o
-1 8 0 7187.43 7540.20 85.99 o
-3 9 0 5710.65 6043.24 87.23 o
-1 1 1 12790.37 13034.08 82.34 o
0 2 1 2709.57 2077.52 17.96 o
-2 3 1 13366.71 13783.31 71.73 o
-4 4 1 1304.85 1315.80 21.88 o
-1 4 1 3895.94 3790.20 31.08 o
-3 5 1 1162.87 1241.20 16.61 o
0 5 1 4475.78 4343.74 57.49 o
-5 6 1 2090.61 2168.21 31.17 o
-2 6 1 735.32 617.62 24.54 o
-7 7 1 160.40 101.46 56.29 o
-4 7 1 2472.52 2446.48 32.59 o
-1 7 1 387.35 442.39 29.34 o
-6 8 1 344.30 321.18 49.15 o
-3 8 1 626.72 572.22 49.01 o
0 8 1 345.53 367.30 109.64 o
-5 9 1 129.98 137.77 82.97 o
-2 9 1 1342.89 1313.92 111.26 o
0 1 2 6065.83 6483.39 46.35 o
-2 2 2 1271.26 1314.08 17.15 o
-1 3 2 4552.74 4817.87 26.72 o
-3 4 2 1895.84 1934.37 23.43 o
0 4 2 23.12 44.52 14.52 o
-5 5 2 1526.76 1557.01 31.80 o
-2 5 2 896.58 917.81 14.16 o
-4 6 2 9.29 2.14 12.71 o
-1 6 2 845.77 833.53 24.55 o
-6 7 2 301.97 364.98 30.22 o
-3 7 2 858.49 816.58 28.86 o
0 7 2 209.35 190.94 68.39 o
-8 8 2 39.52 3.08 154.36 o
-5 8 2 339.25 327.58 51.92 o
-2 8 2 23.47 38.44 49.40 o
-7 9 2 473.62 480.58 107.85 o
-4 9 2 165.74 75.83 91.72 o
-1 2 3 3.49 11.22 2.99 o
-3 3 3 4.35 23.96 10.60 o
0 3 3 7.61 27.33 7.03 o
-2 4 3 36.66 52.58 6.73 o
-4 5 3 10.63 0.00 12.05 o
-1 5 3 9.08 10.52 10.81 o
-6 6 3 12.89 5.89 39.65 o
-3 6 3 6.98 7.27 14.49 o
0 6 3 11.32 50.56 55.44 o
-5 7 3 4.05 9.53 27.75 o
-2 7 3 5.18 17.47 24.12 o
-7 8 3 4.84 60.81 60.10 o
-4 8 3 9.87 64.39 39.65 o
-1 8 3 5.12 0.00 55.14 o
-6 9 3 5.65 49.16 77.62 o
-3 9 3 5.70 114.58 91.33 o
-1 1 4 566.96 520.86 4.86 o
0 2 4 1133.72 1132.93 17.62 o
-2 3 4 7.11 20.37 6.41 o
-4 4 4 151.20 101.60 11.65 o
-1 4 4 105.27 81.31 6.54 o
-3 5 4 294.38 259.11 13.30 o
0 5 4 32.34 56.15 23.08 o
-5 6 4 0.18 11.14 20.12 o
-2 6 4 49.71 58.11 15.19 o
-7 7 4 125.66 162.11 59.67 o
-4 7 4 19.45 58.20 25.27 o
-1 7 4 69.95 69.99 26.04 o
-6 8 4 13.44 45.45 49.80 o
-3 8 4 9.79 84.17 49.21 o
0 8 4 14.68 0.00 143.41 o
-5 9 4 71.57 42.58 79.33 o
-2 9 4 30.64 83.89 134.59 o
0 1 5 8862.66 9850.39 57.01 o
-2 2 5 14224.07 14976.38 101.24 o
-1 3 5 3424.57 3723.68 26.17 o
-3 4 5 2239.47 2189.15 21.21 o
0 4 5 1581.32 1358.04 24.40 o
-5 5 5 979.39 967.46 21.06 o
-2 5 5 1773.08 1738.09 21.75 o
-4 6 5 415.31 359.84 16.59 o
-1 6 5 664.31 618.88 20.51 o
-6 7 5 513.17 477.69 30.81 o
-3 7 5 524.83 510.18 26.03 o
0 7 5 557.00 606.52 57.65 o
-8 8 5 16.66 7.75 165.68 o
-5 8 5 341.33 334.81 44.95 o
-2 8 5 51.01 39.07 50.64 o
-7 9 5 235.98 167.82 104.47 o
-4 9 5 377.67 282.31 89.08 o
0 0 6 6271.56 6695.48 71.87 o
-1 2 6 688.55 837.94 6.82 o
-3 3 6 3092.03 3588.68 29.64 o
0 3 6 33.10 46.67 7.33 o
-2 4 6 1760.19 1809.15 17.03 o
-4 5 6 18.67 49.64 13.40 o
-1 5 6 1432.52 1415.15 20.01 o
-6 6 6 532.59 519.21 35.41 o
-3 6 6 368.80 398.06 17.31 o
0 6 6 449.85 364.53 30.96 o
-5 7 6 1218.08 1133.71 35.21 o
-2 7 6 30.76 38.82 30.12 o
-7 8 6 39.73 6.38 60.45 o
-4 8 6 334.53 301.17 38.11 o
-1 8 6 448.95 396.17 50.08 o
-6 9 6 3.11 86.92 104.92 o
-3 9 6 657.79 632.31 98.82 o
-1 1 7 7647.15 8388.77 45.78 o
0 2 7 15091.93 16980.19 114.33 o
-2 3 7 1432.41 1570.21 11.88 o
-4 4 7 2081.69 2046.80 26.55 o
-1 4 7 1635.27 1541.44 22.26 o
-3 5 7 1750.50 1756.22 19.85 o
0 5 7 332.51 276.40 25.48 o
-5 6 7 377.97 448.02 23.71 o
-2 6 7 617.95 639.53 16.43 o
-7 7 7 521.78 517.68 74.83 o
-4 7 7 171.98 196.10 21.22 o
-1 7 7 467.60 441.92 29.22 o
-6 8 7 175.64 184.49 57.38 o
-3 8 7 218.92 165.85 52.14 o
0 8 7 130.72 141.04 110.53 o
-5 9 7 285.23 248.64 78.21 o
-2 9 7 13.76 133.09 102.03 o
0 1 8 67296.29 64862.79 805.19 o
-2 2 8 15606.08 14675.80 88.21 o
-1 3 8 26923.50 27499.76 164.36 o
-3 4 8 19879.44 19911.89 119.61 o
0 4 8 8493.02 8355.19 88.95 o
-5 5 8 8387.70 8797.16 102.84 o
-2 5 8 15850.24 16000.17 106.31 o
-4 6 8 5161.93 4986.73 43.95 o
-1 6 8 7032.42 7164.17 63.66 o
-6 7 8 5302.37 5405.89 51.94 o
-3 7 8 4905.93 5066.20 51.35 o
0 7 8 4643.20 4782.16 87.86 o
-8 8 8 1250.12 1186.96 151.18 o
-5 8 8 3705.16 3698.94 56.91 o
-2 8 8 2089.49 2048.02 47.42 o
-7 9 8 1354.15 1337.83 113.63 o
-4 9 8 2941.71 3006.37 78.82 o
0 0 9 6949.61 7167.43 100.58 o
-1 2 9 2393.47 2565.62 16.22 o
-3 3 9 1632.25 1731.19 16.16 o
0 3 9 1735.21 1943.32 20.76 o
-2 4 9 2230.66 2161.64 19.01 o
-4 5 9 954.50 950.73 17.15 o
-1 5 9 894.24 1009.95 25.23 o
-6 6 9 684.82 579.50 33.27 o
-3 6 9 688.55 703.36 15.35 o
0 6 9 705.24 675.99 32.39 o
-5 7 9 421.32 443.10 28.52 o
-2 7 9 481.47 523.77 30.49 o
-7 8 9 248.84 245.18 73.18 o
-4 8 9 449.79 513.70 44.09 o
-1 8 9 222.08 169.03 54.85 o
-6 9 9 226.86 308.64 85.33 o
-3 9 9 186.85 262.23 103.71 o
-1 1 10 23744.13 23224.21 127.93 o
0 2 10 43247.68 44849.27 293.76 o
-2 3 10 12650.14 12845.94 69.24 o
-4 4 10 14221.67 14992.69 115.44 o
-1 4 10 8798.19 8663.32 55.16 o
-3 5 10 6205.36 6107.18 45.36 o
0 5 10 4077.26 4244.57 52.12 o
-5 6 10 3460.14 3498.64 37.71 o
-2 6 10 6983.03 7403.57 57.24 o
-7 7 10 1744.31 1666.08 109.96 o
-4 7 10 2501.38 2549.24 34.56 o
-1 7 10 2279.27 2325.51 49.38 o
-6 8 10 2508.90 2620.00 64.32 o
-3 8 10 1865.64 1889.72 46.88 o
0 8 10 1617.90 1746.66 140.55 o
-5 9 10 1209.12 1242.80 74.05 o
-2 9 10 819.92 802.18 118.15 o
0 1 11 60811.31 61662.95 399.57 o
-2 2 11 36446.68 34674.13 204.46 o
-1 3 11 23480.94 22607.38 127.90 o
-3 4 11 19972.92 19969.07 134.35 o
0 4 11 14974.05 14590.75 122.47 o
-5 5 11 6263.29 6429.45 79.90 o
-2 5 11 17409.15 17406.36 113.52 o
-4 6 11 8096.85 8184.23 65.14 o
-1 6 11 6039.49 6053.03 55.18 o
-6 7 11 5844.63 6166.97 61.82 o
-3 7 11 3776.85 3847.78 45.54 o
0 7 11 5713.43 5839.74 101.99 o
-8 8 11 2244.89 2233.68 165.18 o
-5 8 11 3807.47 3910.42 75.49 o
-2 8 11 3412.15 3518.44 61.21 o
-7 9 11 1146.22 1090.32 130.93 o
-4 9 11 3828.47 3870.24 88.85 o
0 0 12 4578.39 5394.93 64.10 o
-1 2 12 22906.73 23850.22 99.33 o
-3 3 12 14063.70 14547.62 104.17 o
0 3 12 10062.63 9914.88 89.75 o
-2 4 12 66.89 50.70 8.18 o
-4 5 12 3969.90 3992.44 36.29 o
-1 5 12 5380.36 5342.81 60.11 o
-6 6 12 51.57 43.46 31.01 o
-3 6 12 3248.23 3263.51 30.89 o
0 6 12 50.94 0.00 30.48 o
-5 7 12 2678.73 2749.15 36.84 o
-2 7 12 1561.65 1493.33 33.33 o
-7 8 12 972.59 1069.58 79.96 o
-4 8 12 71.40 107.27 39.55 o
-1 8 12 1247.62 1291.66 77.24 o
-6 9 12 778.41 946.62 84.43 o
-3 9 12 1245.59 1152.19 128.24 o
-1 1 13 8445.25 8546.49 55.31 o
0 2 13 25372.73 25970.28 172.91 o
-2 3 13 3327.75 3391.56 22.98 o
-4 4 13 9553.25 9419.23 77.89 o
-1 4 13 4534.69 4821.85 35.16 o
-3 5 13 4648.38 4691.67 37.40 o
0 5 13 937.07 966.57 32.30 o
-5 6 13 1348.41 1389.52 23.95 o
-2 6 13 4734.98 4670.28 55.03 o
-7 7 13 1872.73 1920.97 86.62 o
-4 7 13 649.20 698.80 29.14 o
-1 7 13 1867.32 1874.34 47.33 o
-6 8 13 1983.54 1956.01 51.27 o
-3 8 13 1197.76 1108.14 49.55 o
0 8 13 1255.18 1180.30 188.61 o
-5 9 13 1412.94 1408.26 94.81 o
-2 9 13 201.92 115.89 128.91 o
0 1 14 4534.87 4338.77 28.37 o
-2 2 14 18239.16 19635.11 110.70 o
-1 3 14 2324.11 2307.17 19.54 o
-3 4 14 2629.73 2724.04 25.76 o
0 4 14 7171.27 7410.51 68.58 o
-5 5 14 885.69 908.60 27.26 o
-2 5 14 2631.11 2586.02 29.37 o
-4 6 14 3712.26 4016.32 43.82 o
-1 6 14 918.04 884.47 23.14 o
-6 7 14 1033.50 1041.11 40.53 o
-3 7 14 576.50 531.03 26.33 o
0 7 14 1055.76 921.21 70.79 o
-8 8 14 1026.51 969.63 166.17 o
-5 8 14 678.26 522.62 43.46 o
-2 8 14 1551.87 1635.07 54.11 o
-7 9 14 216.44 333.75 132.74 o
-4 9 14 771.29 713.20 97.63 o
0 0 15 2964.47 3296.74 38.56 o
-1 2 15 659.60 662.85 7.99 o
-3 3 15 888.44 944.40 13.35 o
0 3 15 606.68 583.91 12.33 o
-2 4 15 1571.72 1655.45 17.55 o
-4 5 15 491.58 491.38 15.28 o
-1 5 15 650.95 604.17 18.66 o
-6 6 15 636.40 649.84 42.40 o
-3 6 15 428.90 376.56 16.78 o
0 6 15 610.85 579.07 41.45 o
-5 7 15 383.97 401.30 33.55 o
-2 7 15 237.51 185.88 32.80 o
-7 8 15 92.71 91.50 85.22 o
-4 8 15 384.22 421.25 47.57 o
-1 8 15 131.33 30.84 65.83 o
-6 9 15 69.77 108.08 141.79 o
-3 9 15 130.25 182.08 140.15 o
-1 1 16 14016.87 13508.06 82.00 o
0 2 16 10362.02 10327.16 100.09 o
-2 3 16 10647.50 10513.71 64.42 o
-4 4 16 5247.26 5515.51 51.01 o
-1 4 16 6027.35 5924.52 45.51 o
-3 5 16 3798.62 3703.95 35.01 o
0 5 16 4756.77 4802.50 58.07 o
-5 6 16 3031.99 2972.23 37.67 o
-2 6 16 3081.43 3187.88 33.84 o
-7 7 16 892.12 844.88 86.22 o
-4 7 16 2732.30 2707.88 36.58 o
-1 7 16 1310.50 1303.83 55.03 o
-6 8 16 1127.77 1164.35 57.20 o
-3 8 16 1164.74 1187.43 58.70 o
0 8 16 690.92 618.84 201.83 o
-5 9 16 525.66 511.85 89.21 o
0 1 17 26.27 26.77 4.51 o
-2 2 17 11859.37 12636.20 87.15 o
-1 3 17 20.45 26.14 7.95 o
-3 4 17 154.40 149.13 8.82 o
0 4 17 4020.18 4420.84 46.54 o
-5 5 17 21.97 41.78 28.15 o
-2 5 17 212.52 216.21 13.76 o
-4 6 17 1997.90 2177.13 31.98 o
-1 6 17 83.86 74.78 22.34 o
-6 7 17 141.90 111.90 45.58 o
-3 7 17 35.83 27.81 24.26 o
0 7 17 128.47 145.13 78.72 o
-8 8 17 538.63 639.42 177.12 o
-5 8 17 113.95 189.27 54.40 o
-2 8 17 758.99 783.97 59.07 o
-4 9 17 114.19 131.80 111.74 o
0 0 18 2523.42 2013.64 27.67 o
-1 2 18 11284.98 11514.24 56.75 o
-3 3 18 4548.97 4816.04 52.24 o
0 3 18 10039.29 10419.46 114.36 o
-2 4 18 1750.17 1712.32 18.16 o
-4 5 18 4676.31 4781.72 42.66 o
-1 5 18 2244.89 2333.08 28.69 o
-6 6 18 750.49 716.26 53.81 o
-3 6 18 2416.17 2498.66 29.84 o
0 6 18 842.63 828.87 45.85 o
-5 7 18 742.29 733.77 34.30 o
-2 7 18 2904.61 2987.17 41.87 o
-7 8 18 1091.74 1065.58 94.72 o
-4 8 18 568.96 543.13 49.84 o
-1 8 18 504.26 589.18 74.97 o
-6 9 18 1255.69 1325.19 130.24 o
-3 9 18 294.64 266.19 125.63 o
-1 1 19 31807.52 31548.01 199.72 o
0 2 19 2633.33 2630.96 32.38 o
-2 3 19 15287.36 14862.22 89.93 o
-4 4 19 2065.00 1905.47 33.11 o
-1 4 19 12416.02 11881.10 83.85 o
-3 5 19 10261.04 9910.21 80.40 o
0 5 19 4718.10 4397.82 64.19 o
-5 6 19 4379.04 4440.39 48.44 o
-2 6 19 1373.89 1266.24 23.46 o
-7 7 19 3290.05 3305.08 90.27 o
-4 7 19 2867.54 2784.22 40.17 o
-1 7 19 3663.12 3603.64 58.04 o
-6 8 19 634.28 644.72 62.55 o
-3 8 19 2571.82 2609.48 75.53 o
0 8 19 408.09 255.06 199.22 o
-5 9 19 2174.82 2221.39 118.68 o
0 1 20 4566.76 4512.18 32.11 o
-2 2 20 37.53 30.25 7.57 o
-1 3 20 2037.85 1878.98 16.86 o
-3 4 20 1982.08 1804.82 23.50 o
0 4 20 16.25 0.00 26.60 o
-5 5 20 557.01 493.44 28.51 o
-2 5 20 1803.60 1767.37 29.46 o
-4 6 20 16.92 16.50 16.89 o
-1 6 20 595.31 566.65 29.36 o
-6 7 20 617.64 574.15 59.42 o
-3 7 20 309.05 266.39 30.17 o
0 7 20 572.33 434.73 75.01 o
-5 8 20 373.68 423.78 60.67 o
-2 8 20 8.35 103.39 71.69 o
-4 9 20 366.24 361.98 131.24 o
0 0 21 2157.11 1699.70 38.45 o
-1 2 21 4978.49 4898.62 29.15 o
-3 3 21 3197.52 3175.85 34.58 o
0 3 21 2944.08 2854.59 44.00 o
-2 4 21 1042.94 894.49 17.27 o
-4 5 21 1438.77 1400.38 22.62 o
-1 5 21 1601.43 1502.51 24.84 o
-6 6 21 413.79 377.12 66.24 o
-3 6 21 1139.02 1111.19 25.10 o
0 6 21 376.08 366.16 50.67 o
-5 7 21 795.29 853.51 34.59 o
-2 7 21 628.81 586.40 38.88 o
-7 8 21 314.98 259.96 106.53 o
-4 8 21 261.76 234.08 59.68 o
-1 8 21 389.87 336.60 123.28 o
-6 9 21 239.70 231.11 113.10 o
-3 9 21 347.37 376.73 134.90 o
-1 1 22 5213.57 4958.32 40.47 o
0 2 22 1334.11 1462.56 22.23 o
-2 3 22 2401.15 2271.05 18.49 o
-4 4 22 656.25 634.01 19.64 o
-1 4 22 1773.49 1727.12 20.88 o
-3 5 22 1539.96 1476.20 21.88 o
0 5 22 728.92 608.95 29.09 o
-5 6 22 593.38 601.35 27.34 o
-2 6 22 425.98 456.66 28.97 o
-7 7 22 584.35 397.36 95.23 o
-4 7 22 452.75 427.72 39.08 o
-1 7 22 542.37 513.57 47.35 o
-6 8 22 244.80 302.74 67.67 o
-3 8 22 363.88 247.23 72.65 o
-5 9 22 398.72 531.46 122.52 o
0 1 23 22918.67 22941.30 160.84 o
-2 2 23 28874.64 28646.46 224.15 o
-1 3 23 18997.63 19268.84 114.51 o
-3 4 23 12215.52 12532.37 88.02 o
0 4 23 14133.28 14222.79 154.50 o
-5 5 23 8859.73 9256.78 110.30 o
-2 5 23 7787.75 8025.67 63.94 o
-4 6 23 8133.97 8153.35 67.59 o
-1 6 23 6590.96 6675.84 72.26 o
-6 7 23 3311.57 3361.28 60.48 o
-3 7 23 5719.01 5898.34 65.37 o
0 7 23 2220.54 2075.17 96.82 o
-5 8 23 3255.89 3321.41 76.26 o
-2 8 23 3297.89 3174.51 78.00 o
-4 9 23 1613.46 1475.51 132.77 o
0 0 24 10476.13 10872.83 188.10 o
-1 2 24 78.17 94.53 6.38 o
-3 3 24 21.14 33.56 13.82 o
0 3 24 269.62 209.86 24.91 o
-2 4 24 3480.18 3525.48 31.81 o
-4 5 24 144.53 116.30 18.35 o
-1 5 24 16.35 18.30 22.01 o
-6 6 24 1109.42 1133.50 69.64 o
-3 6 24 43.81 27.80 20.85 o
0 6 24 1118.57 1130.56 78.29 o
-5 7 24 13.28 36.84 36.42 o
-2 7 24 211.51 133.48 37.89 o
-7 8 24 123.56 142.43 119.05 o
-4 8 24 820.64 742.98 49.62 o
-1 8 24 40.18 64.73 114.75 o
-1 1 25 8238.11 8211.48 61.49 o
0 2 25 747.39 729.23 17.35 o
-2 3 25 6825.75 6922.41 43.08 o
-4 4 25 589.25 535.17 23.55 o
-1 4 25 3791.94 3843.19 32.87 o
-3 5 25 2239.72 2229.38 34.79 o
0 5 25 3334.30 3445.57 86.26 o
-5 6 25 2195.09 2294.52 39.39 o
-2 6 25 477.36 459.21 27.76 o
-7 7 25 672.51 582.17 130.57 o
-4 7 25 2201.68 2281.89 37.57 o
-1 7 25 944.43 1032.29 53.94 o
-6 8 25 297.08 279.53 86.03 o
-3 8 25 1017.92 1096.06 66.84 o
0 1 26 7439.78 6949.51 55.83 o
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