#------------------------------------------------------------------------------ #$Date: 2016-05-28 05:23:15 +0300 (Sat, 28 May 2016) $ #$Revision: 183134 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/33/1543371.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1543371 _cell_angle_alpha 90.000 _cell_angle_beta 92.283 _cell_angle_gamma 90.000 _cell_length_a 15.1825 _cell_length_b 17.7557 _cell_length_c 26.2236 _exptl_crystal_F_000 3184.00 _reflns_d_resolution_high 0.7415 _cod_data_source_file hb4047Isup2.hkl _cod_data_source_block I _shelx_title ' fa01037 in C2/c mit Methanol aber umgedreht' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1042.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 2 0 0 14234.33 14984.87 789.36 o 4 0 0 93161.81 98191.11 1731.39 o 6 0 0 30611.61 30972.90 1267.63 o 8 0 0 6670.58 6419.45 344.55 o 10 0 0 3344.51 3325.86 164.98 o 12 0 0 2347.90 2466.13 175.32 o 14 0 0 2022.97 2345.70 169.30 o 16 0 0 1786.34 1971.82 325.27 o 18 0 0 20.47 -110.42 126.83 o 20 0 0 14.99 315.71 166.22 o 3 1 0 58573.04 51430.24 657.90 o 5 1 0 2611.28 2472.82 167.72 o 7 1 0 1540.28 1273.99 148.86 o 9 1 0 184.74 284.15 126.11 o 11 1 0 1462.25 1414.80 122.10 o 13 1 0 144.91 236.43 118.22 o 15 1 0 154.19 153.41 151.48 o 17 1 0 337.26 111.89 122.93 o 19 1 0 628.59 425.40 111.96 o 2 2 0 286.35 280.96 370.97 o 4 2 0 23128.27 22337.05 318.27 o 6 2 0 1778.01 1733.24 150.25 o 8 2 0 866.25 1072.23 150.52 o 10 2 0 1894.33 1953.35 127.81 o 12 2 0 3543.49 3626.77 118.82 o 14 2 0 62.20 -36.69 107.86 o 16 2 0 420.53 558.67 108.11 o 18 2 0 271.45 162.26 120.01 o 20 2 0 51.19 132.04 127.81 o 1 3 0 4019.71 3178.45 333.51 o 3 3 0 21034.08 20815.09 577.74 o 5 3 0 10505.04 9637.37 300.25 o 7 3 0 885.63 666.74 151.88 o 9 3 0 178.89 206.40 121.26 o 11 3 0 2257.66 1851.59 119.34 o 13 3 0 6.69 -3.62 157.61 o 15 3 0 561.92 857.26 172.20 o 17 3 0 13.96 -145.79 145.79 o 19 3 0 5.21 -3.49 111.28 o 0 4 0 79001.13 71317.54 873.35 o 2 4 0 40873.56 36153.52 939.45 o 4 4 0 28206.83 23395.91 306.51 o 6 4 0 6487.10 7232.20 204.70 o 8 4 0 4002.49 3664.96 242.12 o 10 4 0 1214.66 1426.00 151.87 o 12 4 0 21.35 235.01 130.79 o 14 4 0 420.60 540.01 153.36 o 16 4 0 184.12 122.26 117.77 o 18 4 0 9.93 -5.36 103.96 o 20 4 0 18.06 -56.65 98.98 o 1 5 0 50031.93 47296.82 549.10 o 3 5 0 20199.54 18544.52 346.26 o 5 5 0 4351.61 5709.19 236.01 o 7 5 0 95.48 22.32 165.85 o 9 5 0 631.04 582.02 172.07 o 11 5 0 297.49 424.10 149.95 o 13 5 0 55.57 -120.54 157.23 o 15 5 0 0.91 -144.33 144.33 o 17 5 0 64.47 -2.41 109.56 o 19 5 0 16.16 7.66 111.64 o 0 6 0 39804.58 35130.64 602.95 o 2 6 0 13216.04 12060.70 313.42 o 4 6 0 215.33 515.57 228.81 o 6 6 0 20652.61 21568.91 348.01 o 8 6 0 931.07 873.71 156.59 o 10 6 0 1235.58 1098.28 138.66 o 12 6 0 1752.17 2067.19 157.82 o 14 6 0 16.92 208.89 119.82 o 16 6 0 432.41 741.87 144.30 o 18 6 0 289.68 192.61 105.50 o 1 7 0 3811.28 3050.99 191.72 o 3 7 0 3209.37 3197.51 352.44 o 5 7 0 522.42 432.00 220.70 o 7 7 0 499.12 548.36 173.77 o 9 7 0 621.89 831.90 152.16 o 11 7 0 318.36 314.29 154.99 o 13 7 0 283.94 151.92 114.86 o 15 7 0 19.06 -170.33 170.33 o 17 7 0 48.23 -25.41 106.81 o 19 7 0 17.34 11.77 79.00 o 0 8 0 526.17 762.33 255.16 o 2 8 0 14114.40 15241.36 470.40 o 4 8 0 3742.55 3710.41 242.40 o 6 8 0 2870.73 2719.74 160.89 o 8 8 0 410.09 329.68 141.69 o 10 8 0 414.39 412.05 134.98 o 12 8 0 2725.77 3111.21 241.10 o 14 8 0 83.25 136.03 106.13 o 16 8 0 21.70 6.81 118.40 o 18 8 0 52.71 -38.49 123.00 o 1 9 0 307.31 354.35 150.36 o 3 9 0 2671.49 2714.61 234.60 o 5 9 0 468.13 395.80 183.56 o 7 9 0 1246.38 1390.12 145.10 o 9 9 0 97.66 -27.99 130.54 o 11 9 0 1032.38 870.95 116.33 o 13 9 0 408.85 652.51 138.25 o 15 9 0 22.93 -122.80 128.75 o 17 9 0 89.77 284.15 124.11 o 0 10 0 5528.55 5351.50 331.19 o 2 10 0 9621.91 10299.34 232.85 o 4 10 0 6129.65 7172.38 238.47 o 6 10 0 7026.31 7792.64 199.38 o 8 10 0 5242.68 5338.66 180.32 o 10 10 0 1700.99 2017.77 141.34 o 12 10 0 278.88 64.45 127.25 o 14 10 0 273.98 227.15 114.94 o 16 10 0 17.34 145.58 109.53 o 18 10 0 6.37 61.09 81.79 o 1 11 0 1146.26 1046.98 177.17 o 3 11 0 7382.30 7693.01 234.66 o 5 11 0 535.76 475.99 198.47 o 7 11 0 38.68 163.82 114.65 o 9 11 0 4628.53 4872.66 207.64 o 11 11 0 252.95 -7.44 124.09 o 13 11 0 3.09 155.87 115.52 o 15 11 0 89.99 178.37 136.61 o 17 11 0 3.66 136.09 131.65 o 0 12 0 42.12 110.81 195.49 o 2 12 0 1561.88 1576.48 196.55 o 4 12 0 3601.93 3721.69 184.86 o 6 12 0 15.29 187.40 191.06 o 8 12 0 9354.10 10831.87 431.52 o 10 12 0 9308.54 9499.18 196.04 o 12 12 0 984.94 1354.07 126.64 o 14 12 0 294.48 198.90 163.77 o 16 12 0 163.58 282.45 129.22 o 1 13 0 93.51 -37.24 151.38 o 3 13 0 352.41 82.28 115.15 o 5 13 0 2905.85 3868.98 222.36 o 7 13 0 167.14 283.28 161.47 o 9 13 0 3391.03 3633.60 176.06 o 11 13 0 224.02 117.76 139.87 o 13 13 0 0.95 -74.80 122.09 o 15 13 0 4.30 14.00 106.20 o 17 13 0 29.15 145.36 89.74 o 0 14 0 10219.36 10843.62 276.94 o 2 14 0 74.43 3.80 142.05 o 4 14 0 821.20 953.50 134.83 o 6 14 0 3687.43 3998.59 184.07 o 8 14 0 540.64 899.04 161.53 o 10 14 0 149.12 287.67 121.29 o 12 14 0 221.66 95.99 97.89 o 14 14 0 467.62 213.91 118.48 o 16 14 0 411.09 213.98 131.34 o 1 15 0 1428.74 1403.50 177.76 o 3 15 0 3581.63 3599.52 301.41 o 5 15 0 0.08 102.92 126.76 o 7 15 0 25.79 147.20 168.58 o 9 15 0 1.07 103.05 158.09 o 11 15 0 0.37 -155.67 155.67 o 13 15 0 797.90 947.07 227.42 o 15 15 0 130.98 131.07 129.09 o 0 16 0 284.50 403.56 187.14 o 2 16 0 466.89 719.78 144.94 o 4 16 0 82.13 100.38 153.68 o 6 16 0 725.92 695.54 133.87 o 8 16 0 0.11 -33.20 102.64 o 10 16 0 107.14 287.91 119.10 o 12 16 0 10.37 -45.83 110.65 o 14 16 0 13.14 153.21 121.92 o 1 17 0 0.05 10.17 122.60 o 3 17 0 88.28 36.68 114.93 o 5 17 0 1106.25 1302.53 143.94 o 7 17 0 316.53 288.12 99.50 o 9 17 0 0.30 -90.46 108.46 o 11 17 0 44.33 -106.85 117.94 o 13 17 0 1.78 -66.35 139.41 o 0 18 0 74.19 77.36 205.95 o 2 18 0 4.08 252.71 142.38 o 4 18 0 11.97 -51.32 151.63 o 6 18 0 447.67 291.07 108.99 o 8 18 0 50.32 158.58 80.71 o 10 18 0 0.00 121.16 91.13 o 12 18 0 25.77 -60.38 139.51 o 1 19 0 102.05 82.44 140.16 o 3 19 0 94.82 230.77 138.08 o 5 19 0 794.53 848.97 133.76 o 7 19 0 22.97 141.41 115.39 o 9 19 0 1.66 8.22 93.23 o 11 19 0 10.95 8.48 94.41 o 0 20 0 214.36 155.77 213.27 o 2 20 0 38.57 126.36 155.24 o 4 20 0 19.45 32.13 183.99 o 6 20 0 79.98 72.16 117.83 o 8 20 0 141.59 118.93 123.14 o 10 20 0 207.76 -5.67 103.52 o 1 21 0 24.82 151.43 139.20 o 3 21 0 2.76 -12.18 152.43 o 5 21 0 284.16 231.28 118.11 o 7 21 0 8.90 10.35 114.73 o 9 21 0 219.46 47.22 66.11 o 0 22 0 392.93 500.79 207.01 o 2 22 0 270.36 393.35 159.19 o 4 22 0 155.55 -4.76 180.86 o 6 22 0 122.40 84.50 137.53 o 1 23 0 67.80 44.20 127.54 o 3 23 0 0.33 71.59 237.31 o 5 23 0 245.77 226.93 217.98 o -19 1 1 2.39 -113.38 113.38 o -17 1 1 226.56 258.57 107.09 o -15 1 1 67.47 100.39 111.42 o -13 1 1 6586.07 7383.39 160.18 o -11 1 1 290.99 484.41 111.84 o -9 1 1 71.12 22.61 137.63 o -7 1 1 264.69 337.32 145.36 o -5 1 1 1466.80 1254.42 180.41 o -3 1 1 3811.19 2177.00 213.79 o 3 1 1 224491.45 248692.97 4300.77 o 5 1 1 33701.63 33727.98 571.02 o 7 1 1 1185.69 1159.16 159.27 o 9 1 1 1714.22 1665.36 142.34 o 11 1 1 5567.31 5503.42 164.30 o 13 1 1 315.44 395.19 127.51 o 15 1 1 530.25 356.32 154.86 o 17 1 1 35.72 105.88 112.23 o 19 1 1 161.63 240.23 123.43 o -20 2 1 12.13 -75.95 133.85 o -18 2 1 412.91 7.49 176.22 o -16 2 1 5.17 54.19 91.98 o -14 2 1 628.86 988.62 123.82 o -12 2 1 2471.51 2831.03 115.19 o -10 2 1 1994.72 2072.82 115.29 o -8 2 1 5492.93 5652.79 184.30 o -6 2 1 25.42 101.76 158.35 o -4 2 1 15339.93 11864.25 314.00 o -2 2 1 14320.28 14040.76 353.39 o 0 2 1 31388.22 29868.89 977.99 o 2 2 1 7824.82 6037.17 442.74 o 4 2 1 11633.04 9606.31 309.85 o 6 2 1 4011.32 3898.10 174.59 o 8 2 1 866.58 683.07 137.10 o 10 2 1 104.92 152.75 121.31 o 12 2 1 304.73 537.32 184.71 o 14 2 1 4524.21 5032.96 145.02 o 16 2 1 3.05 48.73 142.51 o 18 2 1 13.02 37.97 114.93 o 20 2 1 11.11 -61.80 69.80 o -19 3 1 33.67 -12.37 117.92 o -17 3 1 201.72 -21.86 145.18 o -15 3 1 168.35 244.75 131.72 o -13 3 1 1201.59 1324.12 121.26 o -11 3 1 710.20 699.86 113.09 o -9 3 1 2674.94 3034.51 150.22 o -7 3 1 3200.98 3278.09 137.97 o -5 3 1 103.19 108.62 182.08 o -3 3 1 8639.60 9477.00 299.58 o -1 3 1 6014.65 6254.01 411.04 o 1 3 1 5549.38 4911.16 365.40 o 3 3 1 20854.12 18753.25 512.95 o 5 3 1 12540.08 10827.31 235.69 o 7 3 1 536.45 450.85 148.89 o 9 3 1 3238.27 3156.40 169.23 o 11 3 1 0.04 44.49 120.48 o 13 3 1 1204.83 1151.97 120.61 o 15 3 1 1842.67 2485.16 184.77 o 17 3 1 417.32 255.90 123.29 o 19 3 1 254.14 260.49 140.60 o -20 4 1 9.80 -17.26 83.12 o -18 4 1 6.74 -140.21 140.21 o -16 4 1 5.84 48.59 107.07 o -14 4 1 3186.50 3095.22 278.85 o -12 4 1 6828.83 7580.72 209.43 o -10 4 1 7434.63 8392.95 202.17 o -8 4 1 7203.70 7390.00 181.80 o -6 4 1 2179.81 2397.37 173.64 o -4 4 1 4615.14 3506.69 194.18 o -2 4 1 55978.87 54932.62 689.32 o 0 4 1 26531.53 25715.22 450.84 o 2 4 1 22306.45 18469.38 430.27 o 4 4 1 5418.92 4421.73 252.60 o 6 4 1 10480.98 10363.21 218.80 o 8 4 1 14566.31 15034.40 282.87 o 10 4 1 161.79 181.17 142.87 o 12 4 1 439.63 756.24 152.49 o 14 4 1 4.38 16.79 129.04 o 16 4 1 397.90 183.65 127.45 o 18 4 1 122.68 -84.19 137.53 o 20 4 1 160.35 83.04 176.67 o -19 5 1 197.20 186.27 120.10 o -17 5 1 571.19 592.05 125.13 o -15 5 1 953.14 1057.16 143.56 o -13 5 1 2363.98 2438.37 126.41 o -11 5 1 2.83 263.37 149.01 o -9 5 1 58.46 123.29 163.15 o -7 5 1 1057.29 899.38 148.03 o -5 5 1 1555.31 1548.63 161.98 o -3 5 1 1.15 23.09 218.10 o -1 5 1 51263.38 50394.79 1627.23 o 1 5 1 700.37 527.31 210.46 o 3 5 1 41204.59 36306.58 963.34 o 5 5 1 8781.10 8798.12 286.75 o 7 5 1 5122.26 4595.25 208.53 o 9 5 1 9.79 -24.00 159.01 o 11 5 1 8048.41 8550.12 200.74 o 13 5 1 1074.34 1028.77 142.04 o 15 5 1 1.75 465.57 169.86 o 17 5 1 13.55 -58.97 104.09 o 19 5 1 62.12 136.76 137.68 o -18 6 1 14.02 180.13 134.13 o -16 6 1 417.07 422.01 127.34 o -14 6 1 303.14 313.63 102.28 o -12 6 1 88.16 57.96 119.81 o -10 6 1 1745.29 1714.66 141.28 o -8 6 1 3177.12 2836.16 139.28 o -6 6 1 1645.68 1475.33 168.27 o -4 6 1 35508.26 31557.53 629.33 o -2 6 1 1455.58 1236.84 193.87 o 0 6 1 7909.50 6474.67 277.18 o 2 6 1 216.39 195.32 243.95 o 4 6 1 131.01 155.72 160.04 o 6 6 1 1314.87 1867.55 157.17 o 8 6 1 1213.86 1200.08 170.83 o 10 6 1 575.85 534.83 123.43 o 12 6 1 7933.25 8603.14 183.62 o 14 6 1 1.63 -7.15 108.94 o 16 6 1 324.26 164.22 155.20 o 18 6 1 1.06 39.30 111.06 o -19 7 1 171.71 45.44 136.88 o -17 7 1 75.49 43.00 132.97 o -15 7 1 899.77 1208.08 121.75 o -13 7 1 845.53 951.60 149.95 o -11 7 1 325.11 291.15 116.71 o -9 7 1 1045.75 1185.18 127.92 o -7 7 1 2256.10 2485.32 161.91 o -5 7 1 2576.58 2697.48 180.53 o -3 7 1 5692.51 5590.79 247.98 o -1 7 1 291.58 222.84 169.69 o 1 7 1 35.46 -2.58 146.08 o 3 7 1 5115.28 5482.71 232.16 o 5 7 1 4025.80 4359.48 249.23 o 7 7 1 38.97 64.76 171.82 o 9 7 1 328.79 253.41 136.93 o 11 7 1 253.07 35.82 129.32 o 13 7 1 1138.33 1273.13 119.44 o 15 7 1 67.50 25.35 133.74 o 17 7 1 122.46 198.86 139.52 o 19 7 1 418.20 332.08 150.77 o -18 8 1 41.06 -57.48 123.01 o -16 8 1 592.24 755.61 159.37 o -14 8 1 10.75 286.07 139.05 o -12 8 1 899.29 821.33 134.20 o -10 8 1 16.41 -81.15 124.83 o -8 8 1 4018.59 4178.71 171.38 o -6 8 1 492.25 444.92 133.69 o -4 8 1 45346.44 48365.60 1407.59 o -2 8 1 1142.78 1213.56 202.83 o 0 8 1 10226.37 8760.57 467.40 o 2 8 1 1974.70 2362.09 182.43 o 4 8 1 5308.17 6597.20 254.21 o 6 8 1 219.81 242.21 180.83 o 8 8 1 92.51 234.67 153.80 o 10 8 1 13.33 -14.37 117.87 o 12 8 1 2620.11 2551.07 164.49 o 14 8 1 98.78 28.07 107.27 o 16 8 1 10.55 27.86 107.58 o 18 8 1 110.96 55.43 115.59 o -17 9 1 101.91 91.61 115.28 o -15 9 1 2.55 53.75 112.53 o -13 9 1 41.77 134.67 113.93 o -11 9 1 731.51 773.58 132.89 o -9 9 1 450.38 596.38 118.99 o -7 9 1 6371.42 6760.81 242.31 o -5 9 1 1498.55 1696.19 211.74 o -3 9 1 25707.14 24976.04 355.56 o -1 9 1 4137.00 4785.24 201.76 o 1 9 1 22028.26 23432.84 561.81 o 3 9 1 354.59 369.91 182.63 o 5 9 1 1269.65 1247.94 248.94 o 7 9 1 61.81 19.58 136.96 o 9 9 1 2644.17 2326.98 144.94 o 11 9 1 855.57 764.68 140.25 o 13 9 1 162.07 96.50 135.04 o 15 9 1 153.47 -1.79 98.85 o 17 9 1 1.63 -6.67 107.62 o -18 10 1 115.08 220.84 153.18 o -16 10 1 14.52 -82.25 114.56 o -14 10 1 209.81 158.17 116.00 o -12 10 1 0.89 262.94 121.45 o -10 10 1 45.22 -122.93 122.93 o -8 10 1 600.01 711.41 118.10 o -6 10 1 1914.81 1991.12 181.31 o -4 10 1 8692.52 9467.98 234.54 o -2 10 1 140.87 78.48 165.21 o 0 10 1 2951.61 2490.65 224.25 o 2 10 1 148.62 3.77 155.70 o 4 10 1 2474.76 2536.36 173.88 o 6 10 1 5500.99 6312.96 205.66 o 8 10 1 4808.03 5413.13 175.15 o 10 10 1 3319.46 3445.51 151.86 o 12 10 1 104.71 -10.89 125.84 o 14 10 1 616.45 466.56 130.55 o 16 10 1 50.16 -144.82 144.82 o 18 10 1 0.75 -80.78 111.11 o -17 11 1 736.61 783.04 164.03 o -15 11 1 372.22 170.58 176.97 o -13 11 1 1244.91 1512.50 150.93 o -11 11 1 1719.93 1928.38 306.98 o -9 11 1 729.63 602.46 161.47 o -7 11 1 9635.33 10416.15 246.64 o -5 11 1 6.70 17.09 183.19 o -3 11 1 7.30 1.08 124.38 o -1 11 1 134.47 192.96 161.79 o 1 11 1 1661.37 1659.68 262.58 o 3 11 1 2688.94 2841.68 168.70 o 5 11 1 2337.06 2285.88 186.77 o 7 11 1 60.44 92.98 154.70 o 9 11 1 7270.47 8631.42 168.60 o 11 11 1 105.95 -116.39 116.39 o 13 11 1 45.99 -34.72 119.59 o 15 11 1 179.65 251.07 113.69 o 17 11 1 253.95 170.73 144.33 o -16 12 1 175.95 209.70 151.32 o -14 12 1 3.24 -173.32 173.32 o -12 12 1 318.54 356.60 107.92 o -10 12 1 1712.45 1639.82 115.48 o -8 12 1 0.84 -178.43 178.43 o -6 12 1 69.56 320.54 170.25 o -4 12 1 3298.05 3782.41 165.35 o -2 12 1 241.97 260.41 137.20 o 0 12 1 11.45 1.76 158.29 o 2 12 1 3414.37 3794.25 189.46 o 4 12 1 1047.21 1106.02 148.67 o 6 12 1 463.04 477.79 192.57 o 8 12 1 82.87 108.34 130.25 o 10 12 1 591.30 567.61 127.81 o 12 12 1 4.43 -128.14 242.11 o 14 12 1 26.84 180.62 115.07 o 16 12 1 143.44 -90.41 131.52 o -17 13 1 132.64 -42.86 181.91 o -15 13 1 248.71 287.43 121.06 o -13 13 1 332.43 214.58 127.97 o -11 13 1 0.67 111.98 105.86 o -9 13 1 637.46 425.17 147.42 o -7 13 1 6369.55 7376.68 226.41 o -5 13 1 11708.81 13675.39 258.13 o -3 13 1 862.53 825.26 126.49 o -1 13 1 2043.32 2265.40 208.19 o 1 13 1 179.71 228.95 130.05 o 3 13 1 1180.82 1209.21 137.02 o 5 13 1 202.31 54.90 117.75 o 7 13 1 31.56 5.80 156.20 o 9 13 1 240.65 129.61 117.31 o 11 13 1 3.57 63.10 140.75 o 13 13 1 16.78 -94.87 114.20 o 15 13 1 43.23 -46.54 115.00 o 17 13 1 392.05 209.10 228.96 o -16 14 1 43.85 -116.31 116.31 o -14 14 1 42.13 25.03 111.64 o -12 14 1 38.42 52.74 129.10 o -10 14 1 53.24 35.94 159.75 o -8 14 1 1177.90 1085.79 119.66 o -6 14 1 829.72 698.11 196.59 o -4 14 1 5991.46 6744.53 167.99 o -2 14 1 116.66 7.07 116.03 o 0 14 1 858.70 945.87 172.86 o 2 14 1 688.39 982.69 177.24 o 4 14 1 8106.47 8642.20 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