#============================================================================== # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag data_toritsu_3T_2nd 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 3414.78 4292.05 399.16 o 4 0 0 79.18 73.82 10.39 o 6 0 0 1440.68 1378.75 97.97 o 8 0 0 0.87 6.21 9.26 o 10 0 0 305.04 308.25 38.43 o 12 0 0 12.21 18.48 11.18 o 2 1 0 1152.11 1135.59 51.36 o 4 1 0 3555.74 3474.41 185.13 o 6 1 0 6324.64 7305.99 527.71 o 8 1 0 85.74 86.09 11.72 o 10 1 0 1255.89 1531.53 113.29 o 12 1 0 690.54 889.39 69.08 o 0 2 0 16483.70 21170.86 3702.93 o 2 2 0 653.35 474.69 18.51 o 4 2 0 872.50 878.19 45.68 o 6 2 0 6788.91 6942.81 501.32 o 8 2 0 10.95 -6.62 6.62 o 10 2 0 394.09 373.38 28.76 o 12 2 0 88.27 99.72 15.63 o 2 3 0 38.96 39.09 5.39 o 4 3 0 4652.53 4487.26 240.66 o 6 3 0 3589.98 3649.93 219.73 o 8 3 0 8.27 5.39 6.36 o 10 3 0 501.78 519.78 38.84 o 12 3 0 513.73 611.20 50.64 o 0 4 0 14572.52 14984.49 1912.03 o 2 4 0 710.52 659.44 30.68 o 4 4 0 167.34 161.14 10.45 o 6 4 0 1105.70 1103.19 61.92 o 8 4 0 10.61 4.80 5.12 o 10 4 0 199.84 186.95 19.14 o 2 5 0 462.10 408.75 35.36 o 4 5 0 572.18 503.76 38.95 o 6 5 0 1570.28 1628.38 135.51 o 8 5 0 68.81 66.35 9.02 o 10 5 0 566.46 759.43 77.88 o 0 6 0 3340.15 2717.29 394.03 o 2 6 0 368.26 312.91 32.90 o 4 6 0 25.29 15.15 6.42 o 6 6 0 785.17 833.11 91.72 o 8 6 0 1.09 -3.99 5.29 o 2 7 0 0.39 3.24 2.94 o 4 7 0 674.55 763.79 97.05 o 1 0 1 3217.17 3104.08 143.49 o 2 0 1 900.43 873.20 27.98 o 3 0 1 3446.84 3841.56 197.86 o 4 0 1 2691.81 3090.27 163.98 o 5 0 1 398.36 365.28 21.28 o 6 0 1 27.51 46.63 7.57 o 7 0 1 3467.81 3581.63 235.01 o 8 0 1 0.25 4.68 6.67 o 9 0 1 1130.90 1287.52 99.65 o 10 0 1 38.91 42.86 10.50 o 11 0 1 128.25 104.20 15.11 o 12 0 1 0.09 -0.51 7.22 o 13 0 1 89.70 88.92 19.55 o 0 1 1 527.07 477.87 17.00 o 1 1 1 4065.68 4104.52 116.18 o 2 1 1 511.62 500.91 12.47 o 3 1 1 8826.52 9482.08 521.23 o 4 1 1 15.68 7.62 3.59 o 5 1 1 1471.72 1510.98 50.88 o 6 1 1 23.03 2.96 3.28 o 7 1 1 15.99 22.08 4.82 o 8 1 1 83.64 66.22 7.94 o 9 1 1 140.76 110.07 10.42 o 10 1 1 16.32 -5.59 5.59 o 11 1 1 27.11 13.35 5.83 o 12 1 1 3.70 -6.35 6.35 o 1 2 1 2487.37 2755.58 85.64 o 2 2 1 1264.42 1406.70 36.28 o 3 2 1 711.27 606.38 19.59 o 4 2 1 9.37 -5.51 5.51 o 5 2 1 470.31 440.54 15.35 o 6 2 1 3.41 -3.08 3.08 o 7 2 1 2196.49 2184.59 88.24 o 8 2 1 424.81 463.34 23.74 o 9 2 1 1555.26 1633.08 75.78 o 10 2 1 35.55 17.70 5.82 o 11 2 1 62.94 58.36 8.04 o 12 2 1 0.87 -4.51 5.39 o 0 3 1 272.65 376.07 26.42 o 1 3 1 2703.15 2869.58 91.72 o 2 3 1 834.43 814.87 23.28 o 3 3 1 4941.05 5090.05 202.24 o 4 3 1 39.22 73.39 4.60 o 5 3 1 710.82 676.57 23.94 o 6 3 1 158.42 125.37 8.55 o 7 3 1 43.48 49.48 5.91 o 8 3 1 3.57 1.51 3.80 o 9 3 1 102.22 85.20 7.84 o 10 3 1 0.04 -4.28 4.28 o 11 3 1 17.38 4.64 4.71 o 12 3 1 6.60 7.43 7.90 o 1 4 1 704.53 729.38 21.38 o 2 4 1 34.06 16.85 4.33 o 3 4 1 985.18 910.58 35.91 o 4 4 1 218.83 169.77 8.30 o 5 4 1 87.89 87.68 6.30 o 6 4 1 7.90 1.65 4.16 o 7 4 1 1477.57 1576.26 69.16 o 8 4 1 22.96 26.80 5.08 o 9 4 1 563.74 637.84 29.65 o 10 4 1 1.75 -0.96 4.55 o 11 4 1 68.95 80.55 11.18 o 0 5 1 291.08 415.61 56.29 o 1 5 1 683.88 755.27 42.63 o 2 5 1 20.76 -4.23 4.23 o 3 5 1 2059.16 2282.09 95.54 o 4 5 1 64.95 50.26 4.77 o 5 5 1 350.13 299.94 20.29 o 6 5 1 54.83 21.02 3.79 o 7 5 1 2.09 6.45 3.09 o 8 5 1 42.34 33.34 4.65 o 9 5 1 44.86 42.99 5.26 o 1 6 1 422.66 332.26 28.18 o 2 6 1 0.34 -4.46 4.46 o 3 6 1 175.96 162.10 10.59 o 4 6 1 25.96 21.52 3.76 o 5 6 1 80.95 68.28 7.25 o 6 6 1 0.04 -4.65 4.65 o 7 6 1 449.18 495.47 37.43 o 1 7 1 280.31 250.60 26.78 o 3 7 1 668.73 802.16 54.17 o 4 7 1 3.19 -4.85 4.85 o 5 7 1 94.04 93.18 21.79 o 0 0 2 609.25 486.86 37.25 o 1 0 2 1785.66 1690.22 47.27 o 2 0 2 2629.57 2770.25 108.50 o 3 0 2 5.77 2.94 3.48 o 4 0 2 3063.36 2853.92 135.90 o 5 0 2 0.30 -4.57 4.57 o 6 0 2 1185.28 1130.74 56.95 o 7 0 2 222.78 215.70 17.76 o 8 0 2 200.99 183.31 20.13 o 9 0 2 134.53 102.37 12.75 o 10 0 2 252.63 221.98 20.68 o 11 0 2 5.32 0.65 6.39 o 12 0 2 38.07 50.28 12.24 o 1 1 2 845.20 875.45 19.88 o 2 1 2 452.87 497.23 13.41 o 3 1 2 30.66 25.80 2.80 o 4 1 2 2668.32 2580.85 88.23 o 5 1 2 764.48 677.06 27.59 o 6 1 2 828.65 776.08 41.00 o 7 1 2 2.01 1.87 3.69 o 8 1 2 744.31 770.32 39.79 o 9 1 2 12.82 31.60 5.44 o 10 1 2 414.73 383.15 18.82 o 11 1 2 127.91 98.47 8.89 o 12 1 2 130.38 140.53 12.03 o 0 2 2 4378.01 4693.14 236.20 o 1 2 2 346.38 414.79 17.15 o 2 2 2 5711.36 6248.42 292.70 o 3 2 2 12.56 20.10 2.30 o 4 2 2 365.76 335.28 14.42 o 5 2 2 113.24 106.54 5.65 o 6 2 2 133.66 123.12 7.24 o 7 2 2 479.12 469.99 23.98 o 8 2 2 0.18 -4.80 4.80 o 9 2 2 100.05 81.07 6.87 o 10 2 2 14.22 2.20 4.22 o 11 2 2 20.80 12.26 5.23 o 12 2 2 1.92 6.49 7.41 o 1 3 2 300.76 336.70 12.07 o 2 3 2 5.08 -3.28 3.28 o 3 3 2 118.76 121.93 6.06 o 4 3 2 696.02 704.84 24.89 o 5 3 2 669.01 622.19 30.78 o 6 3 2 546.05 538.16 27.43 o 7 3 2 6.24 6.08 3.68 o 8 3 2 867.88 898.89 51.51 o 9 3 2 0.16 2.97 3.65 o 10 3 2 441.85 525.33 26.01 o 11 3 2 67.48 64.40 7.22 o 0 4 2 1054.93 1312.08 75.51 o 2 4 2 1134.70 1139.63 39.51 o 3 4 2 16.10 6.24 2.96 o 4 4 2 825.33 870.62 43.39 o 5 4 2 11.73 3.94 2.84 o 6 4 2 274.77 332.49 18.11 o 7 4 2 146.25 129.66 8.93 o 8 4 2 50.17 34.64 5.32 o 9 4 2 58.76 54.52 6.12 o 10 4 2 93.41 73.85 8.51 o 1 5 2 223.20 209.34 9.71 o 2 5 2 227.75 162.30 8.77 o 3 5 2 0.55 -2.65 2.65 o 4 5 2 909.47 1190.52 75.73 o 5 5 2 203.44 197.69 13.88 o 6 5 2 263.01 287.53 18.98 o 7 5 2 0.22 2.33 2.84 o 8 5 2 130.74 109.24 10.05 o 9 5 2 9.60 22.88 5.06 o 0 6 2 394.67 377.19 81.42 o 1 6 2 144.02 74.80 16.79 o 2 6 2 617.33 720.15 38.07 o 3 6 2 9.07 -5.01 5.01 o 4 6 2 137.53 126.44 10.21 o 5 6 2 10.47 5.36 3.98 o 6 6 2 128.87 137.18 11.56 o 7 6 2 71.64 72.29 7.73 o 1 7 2 42.28 36.49 10.42 o 2 7 2 1.42 2.20 6.11 o 3 7 2 13.70 10.32 4.97 o 1 0 3 94.23 116.58 10.34 o 2 0 3 593.83 702.30 23.51 o 3 0 3 315.83 282.46 11.38 o 4 0 3 618.29 604.27 33.17 o 5 0 3 342.85 288.17 16.21 o 6 0 3 36.39 27.57 5.33 o 7 0 3 722.70 733.87 57.30 o 8 0 3 933.94 919.56 84.12 o 9 0 3 489.64 519.02 42.83 o 10 0 3 39.47 44.26 8.90 o 11 0 3 156.23 180.66 17.26 o 2 1 3 616.00 486.60 14.87 o 3 1 3 1497.55 1537.38 42.50 o 4 1 3 974.28 921.77 35.86 o 5 1 3 161.26 138.18 8.30 o 6 1 3 239.70 210.06 12.32 o 7 1 3 107.29 76.19 5.31 o 8 1 3 5.32 -1.43 2.95 o 9 1 3 2.72 -0.89 3.07 o 10 1 3 158.55 177.71 11.72 o 11 1 3 25.42 21.56 5.02 o 1 2 3 56.87 24.74 3.89 o 2 2 3 2086.94 2240.70 80.74 o 3 2 3 629.87 632.49 29.01 o 4 2 3 16.20 22.54 2.61 o 5 2 3 837.41 719.94 48.27 o 6 2 3 13.45 13.08 3.27 o 7 2 3 272.73 236.47 21.24 o 8 2 3 276.33 247.84 19.79 o 9 2 3 294.86 273.85 22.59 o 10 2 3 0.26 3.10 3.54 o 11 2 3 43.64 53.92 9.22 o 0 3 3 247.62 515.99 92.02 o 1 3 3 727.24 834.12 45.22 o 2 3 3 203.89 140.34 6.57 o 3 3 3 867.12 974.16 58.98 o 4 3 3 924.56 910.75 80.95 o 5 3 3 233.70 244.24 17.88 o 6 3 3 28.80 19.71 2.72 o 7 3 3 142.44 131.39 11.03 o 8 3 3 0.27 0.26 2.79 o 9 3 3 0.09 -3.05 3.05 o 10 3 3 71.33 72.57 6.96 o 1 4 3 9.39 -4.76 4.76 o 2 4 3 454.25 465.01 29.06 o 3 4 3 216.45 197.93 13.72 o 4 4 3 133.69 125.15 7.94 o 5 4 3 195.46 175.81 16.27 o 6 4 3 12.01 7.40 3.11 o 7 4 3 314.25 351.19 34.59 o 8 4 3 365.28 408.31 40.93 o 9 4 3 197.25 268.30 25.95 o 1 5 3 618.15 804.54 93.60 o 2 5 3 253.81 247.20 17.58 o 3 5 3 406.52 357.76 23.03 o 4 5 3 219.28 222.32 13.12 o 5 5 3 27.33 27.54 4.70 o 6 5 3 157.77 169.62 20.33 o 7 5 3 17.89 12.45 4.92 o 1 6 3 4.37 -2.59 24.99 o 2 6 3 250.30 316.03 26.85 o 3 6 3 58.19 24.28 4.77 o 4 6 3 38.62 29.21 6.30 o 5 6 3 138.45 151.52 13.75 o 0 0 4 1445.82 1926.71 424.44 o 1 0 4 314.00 533.67 69.42 o 2 0 4 569.56 637.92 50.72 o 3 0 4 28.73 19.51 3.20 o 4 0 4 262.60 271.00 17.02 o 5 0 4 342.60 285.97 25.58 o 6 0 4 0.37 -0.54 3.13 o 7 0 4 152.36 129.29 14.39 o 8 0 4 2.16 -3.76 3.76 o 9 0 4 17.74 16.17 5.36 o 10 0 4 0.80 -1.99 8.92 o 1 1 4 9.59 22.37 3.64 o 2 1 4 86.25 88.57 6.05 o 3 1 4 9.75 12.07 2.40 o 4 1 4 87.60 65.16 5.28 o 6 1 4 273.35 193.15 15.98 o 7 1 4 24.41 7.75 2.27 o 8 1 4 215.75 170.07 14.71 o 9 1 4 0.36 -0.85 2.77 o 1 2 4 758.75 977.77 82.05 o 2 2 4 374.96 500.11 66.13 o 3 2 4 17.32 7.54 2.45 o 4 2 4 329.10 226.14 14.30 o 5 2 4 67.49 43.88 5.21 o 6 2 4 145.06 107.11 13.21 o 7 2 4 22.92 18.67 2.94 o 8 2 4 1.01 -1.60 2.67 o 9 2 4 23.95 19.71 3.49 o 1 3 4 36.68 26.46 4.33 o 2 3 4 171.57 185.84 17.60 o 3 3 4 8.72 4.29 1.86 o 4 3 4 151.29 119.50 17.78 o 5 3 4 218.40 160.32 14.70 o 6 3 4 166.96 113.71 9.55 o 7 3 4 28.41 16.37 3.42 o 8 3 4 89.59 90.51 9.85 o 2 4 4 213.65 240.25 26.68 o 3 4 4 12.13 -0.90 2.59 o 4 4 4 154.52 205.11 29.98 o 5 4 4 114.36 100.68 14.63 o 6 4 4 5.01 1.97 3.29 o 7 4 4 51.14 43.86 6.99 o 1 5 4 1.25 -2.75 3.51 o 2 5 4 7.92 11.43 3.36 o 3 5 4 18.58 19.20 3.48 o 4 5 4 11.43 4.60 2.83 o 5 5 4 187.91 315.51 44.29 o 1 0 5 1.13 -4.10 4.10 o 2 0 5 76.41 82.63 8.46 o 3 0 5 88.75 81.12 12.35 o 4 0 5 53.35 64.69 9.94 o 5 0 5 243.31 334.00 60.02 o 6 0 5 28.54 37.22 8.66 o 7 0 5 36.64 39.38 11.70 o 0 1 5 50.60 148.69 20.59 o 1 1 5 276.70 420.99 49.39 o 2 1 5 110.55 133.89 11.55 o 3 1 5 4.41 -3.80 3.80 o 4 1 5 71.59 104.44 10.70 o 5 1 5 123.66 148.51 13.30 o 6 1 5 7.64 7.51 4.78 o 7 1 5 31.63 44.30 7.19 o 1 2 5 1.88 -0.64 3.19 o 2 2 5 5.34 6.88 5.44 o 3 2 5 2.95 4.22 5.21 o 4 2 5 5.14 14.47 7.24 o 6 2 5 41.25 30.97 8.08 o 3 3 5 3.84 -6.43 6.43 o 4 3 5 29.49 44.05 12.70 o 5 3 5 44.69 60.64 17.20 o 1 4 5 0.16 7.08 6.62 o 2 4 5 22.71 26.43 4.87 o 3 4 5 22.60 30.95 6.59 o 1 0 6 81.60 186.03 24.65 o 2 0 6 49.92 113.56 67.99 o 1 1 6 0.69 14.90 9.80 o