# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' KOH-revis in I222' _shelx_refln_list_code 4 _shelx_F_calc_maximum 446.84 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.7113 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' _cell_length_a 7.3883 _cell_length_b 10.0868 _cell_length_c 29.0310 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 199666.95 202414.67 1479.18 o 4 0 0 71389.56 72019.33 975.37 o 6 0 0 462.27 346.67 20.31 o 8 0 0 944.75 938.62 30.82 o 10 0 0 19.47 -0.61 49.68 o 1 1 0 302.41 750.23 67.12 o 3 1 0 522.74 610.54 24.41 o 5 1 0 95.38 163.02 14.14 o 7 1 0 14.87 -7.48 20.56 o 9 1 0 0.17 26.73 24.41 o 0 2 0 4230.91 5384.00 126.39 o 2 2 0 51168.78 49002.04 758.33 o 4 2 0 363.77 381.39 22.66 o 6 2 0 2082.65 1990.77 43.64 o 8 2 0 237.20 245.31 23.42 o 10 2 0 44.81 103.01 27.04 o 1 3 0 193.38 421.94 9.86 o 3 3 0 588.99 649.40 14.79 o 5 3 0 239.30 -0.37 35.12 o 7 3 0 17.25 -20.34 21.83 o 9 3 0 0.86 16.74 21.55 o 0 4 0 624.48 734.97 16.03 o 2 4 0 28585.82 27674.55 176.89 o 4 4 0 504.15 584.26 27.02 o 6 4 0 1430.89 1259.53 28.35 o 8 4 0 125.72 163.05 22.78 o 1 5 0 12.18 36.61 9.86 o 3 5 0 9.48 -12.95 14.18 o 5 5 0 0.64 15.69 19.33 o 7 5 0 0.03 -7.46 44.45 o 9 5 0 0.96 -3.49 49.31 o 0 6 0 3890.26 3718.49 77.04 o 2 6 0 4370.39 4287.62 87.42 o 4 6 0 1239.22 1225.74 28.76 o 6 6 0 653.72 638.13 25.25 o 8 6 0 169.43 216.17 24.65 o 1 7 0 22.05 5.42 16.27 o 3 7 0 4.80 27.53 18.99 o 5 7 0 0.00 -36.35 36.35 o 7 7 0 2.00 19.39 73.22 o 9 7 0 0.31 -3.43 59.13 o 0 8 0 4787.30 5130.70 106.01 o 2 8 0 610.33 519.46 59.27 o 4 8 0 1085.37 1098.55 47.07 o 6 8 0 400.25 454.50 25.89 o 8 8 0 43.48 -47.59 52.30 o 1 9 0 1.02 -17.65 34.45 o 3 9 0 5.28 -10.65 33.08 o 5 9 0 15.58 -8.66 41.28 o 7 9 0 4.94 -48.17 48.40 o 0 10 0 520.65 597.97 23.42 o 2 10 0 985.59 998.46 28.95 o 4 10 0 393.19 332.00 24.01 o 6 10 0 153.48 252.08 23.32 o 1 11 0 12.78 22.66 36.22 o 3 11 0 72.24 52.60 28.76 o 5 11 0 35.14 13.95 43.14 o 0 12 0 516.43 502.08 29.64 o 2 12 0 219.78 229.00 24.01 o 4 12 0 255.09 312.20 27.12 o 1 13 0 16.05 18.60 26.51 o 3 13 0 38.03 -18.45 31.38 o 1 0 1 256.73 2.32 10.06 o 3 0 1 191.66 417.31 9.06 o 5 0 1 100.60 206.33 11.38 o 7 0 1 39.98 88.56 23.91 o 9 0 1 3.61 11.63 24.23 o -10 1 1 7.23 -6.97 81.93 o -8 1 1 36.57 -13.56 44.33 o -6 1 1 385.70 362.34 19.72 o -4 1 1 1482.14 1761.32 36.92 o -2 1 1 10424.25 11367.09 155.15 o 0 1 1 9114.80 10499.76 43.16 o 2 1 1 10433.56 11894.47 123.77 o 4 1 1 1478.45 1788.62 54.04 o 6 1 1 388.64 383.52 27.89 o 8 1 1 35.80 8.72 27.89 o 10 1 1 7.37 95.88 33.12 o -9 2 1 3.13 6.17 52.30 o -7 2 1 30.42 84.00 16.03 o -5 2 1 189.79 230.45 15.37 o -3 2 1 602.57 605.90 13.56 o -1 2 1 391.01 169.98 8.63 o 1 2 1 390.06 141.21 12.20 o 3 2 1 603.05 645.02 20.92 o 5 2 1 189.07 214.42 20.92 o 7 2 1 30.67 8.72 52.30 o 9 2 1 3.08 -24.41 27.89 o -10 3 1 2.31 -5.23 38.35 o -8 3 1 27.38 15.56 25.49 o -6 3 1 91.70 107.37 17.26 o -4 3 1 482.09 675.72 17.26 o -2 3 1 744.39 756.45 23.53 o 0 3 1 454.69 236.89 7.05 o 2 3 1 732.39 760.07 22.66 o 4 3 1 489.16 651.99 24.41 o 6 3 1 89.05 108.08 24.41 o 8 3 1 28.04 1.74 27.89 o 10 3 1 2.19 -40.10 88.91 o -9 4 1 2.40 -57.90 57.90 o -7 4 1 19.33 29.79 20.90 o -5 4 1 67.38 109.30 14.79 o -3 4 1 244.43 235.18 19.18 o -1 4 1 277.90 224.10 9.86 o 1 4 1 279.43 224.88 13.95 o 3 4 1 243.88 275.44 17.43 o 5 4 1 68.46 3.49 22.66 o 7 4 1 19.04 22.66 22.66 o 9 4 1 2.51 -73.22 73.22 o -8 5 1 12.49 -38.35 46.21 o -6 5 1 41.56 28.76 16.03 o -4 5 1 305.63 314.21 20.05 o -2 5 1 801.88 840.14 27.02 o 0 5 1 3046.92 3412.56 53.34 o 2 5 1 807.65 828.06 24.41 o 4 5 1 301.43 249.29 22.66 o 6 5 1 43.03 -5.23 43.58 o 8 5 1 11.99 19.18 64.50 o -9 6 1 3.93 -47.07 73.22 o -7 6 1 13.65 -24.30 53.17 o -5 6 1 48.34 42.71 14.79 o -3 6 1 106.07 106.47 41.84 o -1 6 1 200.12 189.59 11.66 o 1 6 1 200.19 177.82 15.69 o 3 6 1 107.44 67.99 19.18 o 5 6 1 47.74 5.23 22.66 o 7 6 1 14.14 29.64 24.41 o 9 6 1 3.83 -38.35 80.19 o -8 7 1 6.55 -12.45 38.35 o -6 7 1 9.33 -38.82 38.82 o -4 7 1 10.39 -9.91 35.12 o -2 7 1 300.76 285.48 16.03 o 0 7 1 226.86 213.18 11.07 o 2 7 1 298.91 308.56 22.66 o 4 7 1 11.23 -12.20 52.30 o 6 7 1 8.68 -48.81 48.81 o 8 7 1 6.75 -69.73 69.73 o -7 8 1 52.72 12.34 47.94 o -5 8 1 130.30 84.67 69.73 o -3 8 1 551.54 564.02 22.19 o -1 8 1 1112.22 1173.50 66.25 o 1 8 1 1112.13 1220.30 40.10 o 3 8 1 551.67 594.46 31.38 o 5 8 1 130.77 123.77 24.41 o 7 8 1 52.37 13.95 29.64 o -8 9 1 1.70 -8.72 76.70 o -6 9 1 0.70 16.74 25.24 o -4 9 1 38.85 50.56 17.26 o -2 9 1 14.89 5.15 20.79 o 0 9 1 62.15 81.25 11.38 o 2 9 1 14.02 5.23 50.56 o 4 9 1 39.07 20.92 22.66 o 6 9 1 0.83 -12.20 62.76 o 8 9 1 1.61 163.87 38.35 o -7 10 1 0.90 -31.38 87.16 o -5 10 1 5.69 51.78 61.89 o -3 10 1 8.35 5.03 43.58 o -1 10 1 6.67 -25.95 36.92 o 1 10 1 6.68 27.89 20.92 o 3 10 1 8.01 -10.46 62.76 o 5 10 1 5.75 87.16 27.89 o 7 10 1 1.01 -15.69 76.70 o -6 11 1 3.34 62.76 33.12 o -4 11 1 58.86 114.25 32.25 o -2 11 1 109.53 149.61 19.08 o 0 11 1 302.75 297.16 18.43 o 2 11 1 109.88 149.92 26.15 o 4 11 1 58.93 -13.95 67.99 o 6 11 1 3.25 -88.91 88.91 o -5 12 1 5.52 142.95 31.38 o -3 12 1 5.58 19.70 26.35 o -1 12 1 6.18 12.38 17.84 o 1 12 1 6.25 -38.35 55.79 o 3 12 1 5.41 73.22 26.15 o 5 12 1 5.79 0.00 69.73 o -4 13 1 9.39 50.56 33.12 o -2 13 1 8.80 29.64 20.96 o 0 13 1 1.60 15.82 23.27 o 2 13 1 9.10 -69.73 69.73 o 4 13 1 8.95 5.23 33.12 o 2 0 2 17951.72 16492.15 347.47 o 4 0 2 5772.04 5770.95 74.47 o 6 0 2 730.49 679.06 18.12 o 8 0 2 420.80 440.65 36.25 o 10 0 2 36.89 23.63 108.08 o -9 1 2 0.91 -1.74 41.69 o -7 1 2 0.73 22.26 44.45 o -5 1 2 53.30 90.54 17.43 o -3 1 2 380.01 591.19 25.28 o -1 1 2 8002.89 7698.00 56.08 o 1 1 2 8004.56 7611.21 78.45 o 3 1 2 380.18 596.21 17.43 o 5 1 2 53.68 134.23 19.18 o 7 1 2 0.70 -13.95 54.04 o 9 1 2 0.88 19.18 66.25 o -10 2 2 77.40 87.16 38.35 o -8 2 2 103.94 80.12 43.58 o -6 2 2 2256.18 2315.91 56.66 o -4 2 2 1548.92 1264.04 25.89 o -2 2 2 21566.43 21945.79 130.04 o 0 2 2 6884.94 7076.76 47.63 o 2 2 2 21452.09 22305.40 184.79 o 4 2 2 1624.24 1354.54 40.10 o 6 2 2 2237.74 2273.25 64.50 o 8 2 2 106.17 87.16 29.64 o 10 2 2 77.36 8.72 81.93 o -9 3 2 1.66 -2.76 28.76 o -7 3 2 8.15 -39.38 41.86 o -5 3 2 76.11 80.77 54.04 o -3 3 2 725.09 563.41 14.14 o -1 3 2 2027.37 2070.62 42.51 o 1 3 2 2028.85 1969.92 52.30 o 3 3 2 725.59 557.85 20.92 o 5 3 2 76.32 73.22 20.92 o 7 3 2 8.12 -29.64 54.04 o 9 3 2 1.72 10.46 31.38 o -8 4 2 225.18 243.22 23.42 o -6 4 2 807.13 800.76 27.89 o -4 4 2 2530.59 2527.13 70.60 o -2 4 2 7466.44 7687.73 136.85 o 0 4 2 8119.95 7890.55 70.11 o 2 4 2 7466.92 7761.13 134.23 o 4 4 2 2514.82 2534.74 80.19 o 6 4 2 811.74 822.83 34.87 o 8 4 2 225.82 294.62 31.38 o -9 5 2 0.51 17.43 22.66 o -7 5 2 2.54 -0.44 38.82 o -5 5 2 37.99 49.67 28.76 o -3 5 2 75.93 44.03 20.92 o -1 5 2 68.85 23.85 16.56 o 1 5 2 69.11 8.72 31.38 o 3 5 2 75.65 99.37 15.69 o 5 5 2 38.31 3.49 50.56 o 7 5 2 2.45 13.95 24.41 o 9 5 2 0.49 24.41 31.38 o -8 6 2 214.90 195.26 25.89 o -6 6 2 309.63 292.69 20.31 o -4 6 2 2485.03 2377.85 51.77 o -2 6 2 2085.62 2168.67 44.88 o 0 6 2 6047.22 5732.86 76.14 o 2 6 2 2084.78 2337.75 73.22 o 4 6 2 2469.30 2276.74 67.99 o 6 6 2 317.79 228.37 29.64 o 8 6 2 212.24 280.67 34.87 o -9 7 2 0.13 15.69 64.50 o -7 7 2 9.88 -5.26 51.43 o -5 7 2 119.88 130.75 16.61 o -3 7 2 417.61 399.83 19.72 o -1 7 2 686.64 757.63 19.72 o 1 7 2 685.54 767.05 26.15 o 3 7 2 418.66 458.49 27.89 o 5 7 2 119.26 71.47 24.41 o 7 7 2 10.03 12.20 57.53 o 9 7 2 0.13 15.69 78.45 o -8 8 2 49.00 38.35 36.61 o -6 8 2 482.06 508.23 32.25 o -4 8 2 487.37 439.42 22.19 o -2 8 2 2299.65 2360.80 49.64 o 0 8 2 1419.19 1272.58 22.10 o 2 8 2 2317.07 2320.32 73.22 o 4 8 2 482.51 543.91 29.64 o 6 8 2 481.24 484.63 38.35 o 8 8 2 49.94 66.25 36.61 o -7 9 2 38.35 41.05 61.02 o -5 9 2 182.68 210.41 26.15 o -3 9 2 579.68 642.50 23.42 o -1 9 2 1070.99 1114.60 46.20 o 1 9 2 1069.40 1129.65 38.35 o 3 9 2 580.97 618.87 33.12 o 5 9 2 182.06 259.75 31.38 o 7 9 2 38.62 0.00 73.22 o -6 10 2 34.71 53.98 46.20 o -4 10 2 1000.09 1031.74 62.76 o -2 10 2 110.10 137.86 17.84 o 0 10 2 2273.06 2234.82 41.93 o 2 10 2 108.28 106.34 24.41 o 4 10 2 999.80 1026.80 43.58 o 6 10 2 35.42 92.39 31.38 o -5 11 2 24.24 52.82 27.02 o -3 11 2 94.65 104.90 19.08 o -1 11 2 136.66 168.01 18.49 o 1 11 2 137.17 134.23 29.64 o 3 11 2 93.96 127.26 27.89 o 5 11 2 24.45 12.20 31.38 o -4 12 2 161.64 100.83 71.47 o -2 12 2 407.41 374.88 24.65 o 0 12 2 296.57 288.99 18.77 o 2 12 2 395.31 418.39 36.61 o 4 12 2 171.75 219.65 31.38 o -3 13 2 75.22 0.00 73.22 o -1 13 2 105.53 95.06 23.42 o 1 13 2 106.08 20.92 69.73 o 3 13 2 74.90 109.83 33.12 o 1 0 3 179.04 10.28 8.67 o 3 0 3 1.17 -16.70 16.70 o 5 0 3 38.00 5.07 22.64 o 7 0 3 46.57 -15.32 30.16 o 9 0 3 11.38 6.50 22.68 o -10 1 3 1.79 -6.97 71.47 o -8 1 3 30.20 33.12 19.08 o -6 1 3 27.19 53.17 16.03 o -4 1 3 353.39 471.21 15.69 o -2 1 3 1227.75 1512.30 32.05 o 0 1 3 299.00 304.43 5.31 o 2 1 3 1234.10 1520.15 45.33 o 4 1 3 347.34 444.54 20.92 o 6 1 3 27.07 83.68 22.66 o 8 1 3 30.27 22.66 24.41 o 10 1 3 1.86 22.66 74.96 o -9 2 3 10.98 13.07 37.48 o -7 2 3 41.12 -40.62 40.62 o -5 2 3 180.76 194.47 14.79 o -3 2 3 1425.36 1211.59 27.12 o -1 2 3 11760.28 12001.29 192.63 o 1 2 3 11763.76 11894.47 118.54 o 3 2 3 1424.18 1344.08 38.35 o 5 2 3 180.46 207.45 20.92 o 7 2 3 41.36 -5.23 50.56 o 9 2 3 10.87 -27.89 29.64 o -10 3 3 3.19 36.61 38.35 o -8 3 3 6.20 -4.69 25.49 o -6 3 3 118.28 168.76 48.81 o -4 3 3 87.95 28.59 14.42 o -2 3 3 797.09 821.10 17.26 o 0 3 3 471.18 421.20 9.20 o 2 3 3 806.70 826.32 27.89 o 4 3 3 86.58 87.16 15.69 o 6 3 3 119.21 148.18 24.41 o 8 3 3 6.12 12.20 26.15 o 10 3 3 3.16 8.72 36.61 o -9 4 3 5.26 -3.88 48.59 o -7 4 3 36.38 -38.57 44.33 o -5 4 3 157.80 216.97 27.02 o -3 4 3 522.16 760.07 17.84 o -1 4 3 694.36 747.15 14.64 o 1 4 3 696.83 747.87 24.41 o 3 4 3 521.54 775.76 24.41 o 5 4 3 159.37 202.22 24.41 o 7 4 3 36.01 45.33 24.41 o 9 4 3 5.43 -6.97 69.73 o -8 5 3 26.00 -45.33 48.59 o -6 5 3 14.62 21.26 19.33 o -4 5 3 1170.36 1198.99 30.51 o -2 5 3 1249.96 1172.06 32.25 o 0 5 3 6982.56 6858.96 75.15 o 2 5 3 1236.98 1133.14 31.38 o 4 5 3 1176.37 1192.41 33.12 o 6 5 3 12.21 19.18 20.92 o 8 5 3 26.84 67.99 27.89 o -9 6 3 2.04 0.00 80.19 o -7 6 3 13.08 29.04 39.22 o -5 6 3 39.01 -4.86 34.99 o -3 6 3 293.27 290.82 20.92 o -1 6 3 624.89 604.94 16.03 o 1 6 3 624.78 597.95 22.66 o 3 6 3 295.07 287.64 20.92 o 5 6 3 38.53 73.22 20.92 o 7 6 3 13.53 76.70 24.41 o 9 6 3 1.95 -69.73 81.93 o -8 7 3 18.39 22.66 51.43 o -6 7 3 6.77 -7.96 92.39 o -4 7 3 171.74 153.40 22.66 o -2 7 3 16.05 5.52 18.30 o 0 7 3 602.00 657.96 17.08 o 2 7 3 16.76 -13.95 43.58 o 4 7 3 170.62 160.38 22.66 o 6 7 3 7.92 43.58 24.41 o 8 7 3 17.90 -64.50 71.47 o -7 8 3 7.29 5.45 54.91 o -5 8 3 42.73 43.66 21.09 o -3 8 3 72.63 33.12 17.26 o -1 8 3 217.71 242.82 33.99 o 1 8 3 218.48 190.02 24.41 o 3 8 3 72.17 97.62 22.66 o 5 8 3 43.37 27.89 22.66 o 7 8 3 7.02 26.15 27.89 o -6 9 3 204.30 166.06 22.78 o -4 9 3 342.71 283.14 21.55 o -2 9 3 2405.95 2251.18 49.12 o 0 9 3 1696.02 1708.29 29.15 o 2 9 3 2412.48 2318.58 69.73 o 4 9 3 339.38 339.94 29.64 o 6 9 3 204.78 193.51 34.87 o -7 10 3 16.72 0.00 34.87 o -5 10 3 101.61 74.18 44.45 o -3 10 3 171.89 142.95 20.31 o -1 10 3 325.01 364.42 20.96 o 1 10 3 325.33 292.87 29.64 o 3 10 3 171.79 -5.23 66.25 o 5 10 3 101.16 54.04 27.89 o 7 10 3 16.91 -55.79 80.19 o -6 11 3 3.66 26.15 34.87 o -4 11 3 120.10 103.54 72.35 o -2 11 3 23.94 -25.61 43.75 o 0 11 3 287.25 310.36 17.11 o 2 11 3 23.38 -12.20 24.41 o 4 11 3 119.81 177.82 33.12 o 6 11 3 4.23 -5.23 33.12 o -5 12 3 15.34 0.00 69.73 o -3 12 3 24.94 -13.11 46.12 o -1 12 3 4.51 -10.35 29.64 o 1 12 3 4.51 -3.49 26.15 o 3 12 3 24.61 13.95 59.27 o 5 12 3 15.64 15.69 67.99 o -4 13 3 10.51 -40.10 81.93 o -2 13 3 11.64 0.00 67.99 o 0 13 3 46.60 123.07 70.51 o 2 13 3 10.43 -22.66 62.76 o 4 13 3 11.56 26.15 33.12 o 0 0 4 35.51 31.12 7.46 o 2 0 4 26174.36 26064.59 278.74 o 4 0 4 3092.12 2905.86 47.28 o 6 0 4 1006.58 833.45 19.44 o 8 0 4 340.93 419.10 23.18 o 10 0 4 23.96 26.92 44.45 o -9 1 4 9.50 -22.47 25.60 o -7 1 4 92.89 77.77 25.28 o -5 1 4 445.89 427.70 16.61 o -3 1 4 1522.78 1808.27 40.05 o -1 1 4 1273.44 1496.04 31.42 o 1 1 4 1275.01 1481.80 38.35 o 3 1 4 1522.31 1778.16 52.30 o 5 1 4 446.82 392.24 22.66 o 7 1 4 92.47 95.88 22.66 o 9 1 4 9.62 13.95 55.79 o -10 2 4 71.49 69.73 38.35 o -8 2 4 153.58 238.83 20.85 o -6 2 4 1186.91 1132.27 27.12 o -4 2 4 3036.93 2827.12 125.52 o -2 2 4 12536.34 12460.16 124.65 o 0 2 4 11023.02 11335.68 63.74 o 2 2 4 12698.49 12703.36 144.69 o 4 2 4 2963.09 2614.94 80.19 o 6 2 4 1206.99 1155.80 38.35 o 8 2 4 150.80 190.02 31.38 o 10 2 4 71.70 106.34 36.61 o -9 3 4 3.36 -6.43 74.96 o -7 3 4 21.40 8.60 36.73 o -5 3 4 159.01 172.21 18.30 o -3 3 4 854.59 683.67 15.37 o -1 3 4 2927.99 2600.99 48.68 o 1 3 4 2927.77 2564.38 67.99 o 3 3 4 854.81 735.67 22.66 o 5 3 4 158.58 134.23 20.92 o 7 3 4 21.51 -45.33 55.79 o 9 3 4 3.31 -6.97 61.02 o -8 4 4 251.75 201.12 23.53 o -6 4 4 621.43 768.79 36.61 o -4 4 4 3704.88 3237.93 70.26 o -2 4 4 1589.07 1491.17 134.23 o 0 4 4 22940.34 23265.46 197.53 o 2 4 4 1505.39 1643.92 48.81 o 4 4 4 3756.67 3392.44 102.85 o 6 4 4 606.14 735.67 36.61 o 8 4 4 253.71 212.68 31.38 o -9 5 4 0.62 -80.19 80.19 o -7 5 4 20.88 -43.64 43.64 o -5 5 4 221.61 205.21 24.41 o -3 5 4 1873.02 1767.98 36.22 o -1 5 4 5706.18 6651.85 93.68 o 1 5 4 5709.32 6901.69 134.23 o 3 5 4 1872.70 1785.13 55.79 o 5 5 4 222.09 155.15 24.41 o 7 5 4 20.90 -71.47 71.47 o 9 5 4 0.60 -6.97 73.22 o -8 6 4 126.91 155.05 24.01 o -6 6 4 281.45 308.36 20.31 o -4 6 4 2938.79 2887.15 124.65 o -2 6 4 431.85 402.15 16.03 o 0 6 4 11159.54 11246.12 107.36 o 2 6 4 434.55 439.31 20.92 o 4 6 4 2943.32 3021.12 94.14 o 6 6 4 280.90 266.72 27.89 o 8 6 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