h k l F(obs) F(calc) phase angle -1 2 0 105.81 102.49 180.00 0 2 0 14.04 18.62 180.00 -1 3 0 65.06 63.66 0.00 0 3 0 159.76 155.42 180.00 -2 4 0 246.29 261.18 0.00 -1 4 0 57.41 53.89 180.00 0 4 0 62.39 58.04 0.00 -2 5 0 52.67 54.84 180.00 -1 5 0 35.05 34.98 0.00 0 5 0 4.93 8.76 180.00 -3 6 0 0.00 4.15 180.00 -2 6 0 52.29 46.68 0.00 -1 6 0 59.34 60.71 180.00 0 6 0 139.06 146.19 0.00 -3 7 0 52.60 55.83 180.00 -2 7 0 84.04 85.62 180.00 -1 7 0 23.45 19.60 180.00 0 7 0 31.18 30.55 0.00 -4 8 0 113.36 119.84 0.00 -3 8 0 14.72 14.66 180.00 -2 8 0 56.30 58.36 0.00 -1 8 0 23.39 26.16 180.00 0 8 0 31.53 35.22 0.00 -4 9 0 24.98 22.81 0.00 -3 9 0 14.14 13.14 180.00 -2 9 0 45.24 39.69 180.00 -1 9 0 49.15 46.00 180.00 0 9 0 62.46 66.16 180.00 -5 10 0 22.84 30.73 180.00 -4 10 0 29.29 28.12 0.00 -3 10 0 29.05 28.61 180.00 -2 10 0 109.92 106.26 0.00 -1 10 0 26.42 23.58 0.00 0 10 0 13.62 12.56 0.00 -5 11 0 39.53 37.64 180.00 -4 11 0 29.45 31.05 180.00 -3 11 0 0.00 5.37 180.00 -2 11 0 39.26 39.13 0.00 0 1 1 130.73 136.69 0.00 -1 2 1 15.55 9.83 150.00 0 2 1 33.85 29.61 180.00 -1 3 1 111.97 109.49 106.90 0 3 1 61.20 58.16 180.00 -2 4 1 42.87 32.13 330.00 -1 4 1 74.75 77.20 107.29 0 4 1 34.20 27.02 180.00 -2 5 1 79.03 77.16 356.66 -1 5 1 26.40 26.63 183.96 0 5 1 24.71 25.49 0.00 -3 6 1 44.20 43.52 330.00 -2 6 1 42.44 40.84 45.21 -1 6 1 86.77 84.27 213.42 0 6 1 0.00 10.13 0.00 -3 7 1 21.56 19.62 100.35 -2 7 1 31.07 33.74 117.53 -1 7 1 83.41 82.06 275.75 0 7 1 23.33 21.19 180.00 -4 8 1 13.37 6.62 330.00 -3 8 1 100.96 103.78 123.23 -2 8 1 80.69 83.53 0.96 -1 8 1 25.51 22.88 12.58 0 8 1 29.80 25.21 0.00 -4 9 1 36.17 33.23 356.65 -3 9 1 37.32 41.22 205.05 -2 9 1 27.67 26.94 282.57 -1 9 1 55.42 56.98 139.25 0 9 1 26.32 22.87 0.00 -5 10 1 40.01 43.75 330.00 -4 10 1 40.44 38.37 10.79 -3 10 1 26.94 29.78 211.75 -2 10 1 28.07 27.20 189.36 -1 10 1 57.64 57.89 107.46 0 10 1 34.47 34.75 0.00 -5 11 1 29.41 31.31 178.26 -4 11 1 21.73 20.87 64.15 -3 11 1 49.16 48.74 291.31 -2 11 1 14.88 14.46 12.47 0 1 2 87.12 89.74 180.00 -1 2 2 114.43 116.98 300.00 0 2 2 105.48 103.78 0.00 -1 3 2 105.54 105.62 39.34 0 3 2 209.42 205.27 180.00 -2 4 2 60.70 57.93 300.00 -1 4 2 26.71 30.51 278.26 0 4 2 18.36 23.67 180.00 -2 5 2 44.96 47.52 104.38 -1 5 2 113.29 117.64 52.01 0 5 2 3.00 3.70 0.00 -3 6 2 148.34 150.46 300.00 -2 6 2 69.78 66.63 31.17 -1 6 2 34.44 29.50 296.55 0 6 2 23.65 20.27 0.00 -3 7 2 72.52 69.99 340.48 -2 7 2 164.36 164.81 174.89 -1 7 2 67.73 70.98 108.99 0 7 2 12.53 10.02 180.00 -4 8 2 13.96 12.27 120.00 -3 8 2 44.04 44.38 279.55 -2 8 2 18.06 17.52 207.48 -1 8 2 94.51 95.09 325.42 0 8 2 0.00 4.59 180.00 -4 9 2 43.44 37.59 103.25 -3 9 2 59.57 63.26 79.27 -2 9 2 22.48 20.90 288.65 -1 9 2 24.07 23.23 13.96 0 9 2 88.12 88.70 180.00 -5 10 2 84.33 83.41 300.00 -4 10 2 23.83 19.51 38.51 -3 10 2 0.00 6.98 228.54 -2 10 2 13.95 10.97 345.33 -1 10 2 34.77 35.08 277.34 0 10 2 0.00 5.36 0.00 -5 11 2 27.81 25.42 3.68 -4 11 2 62.48 60.72 174.40 -3 11 2 27.20 29.58 63.95 0 1 3 31.46 32.09 180.00 -1 2 3 27.48 26.15 90.00 0 2 3 47.88 51.74 180.00 -1 3 3 110.49 110.10 7.04 0 3 3 76.84 70.85 0.00 -2 4 3 13.81 14.86 90.00 -1 4 3 55.13 63.34 167.03 0 4 3 78.06 79.10 180.00 -2 5 3 38.36 33.23 217.76 -1 5 3 35.67 35.84 205.44 0 5 3 89.30 85.84 180.00 -3 6 3 18.17 16.17 90.00 -2 6 3 114.68 110.20 15.68 -1 6 3 83.12 83.82 345.56 0 6 3 21.73 21.75 180.00 -3 7 3 104.99 106.17 352.94 -2 7 3 32.93 32.22 332.05 -1 7 3 61.54 57.02 124.30 0 7 3 53.72 56.16 180.00 -4 8 3 42.23 37.15 90.00 -3 8 3 26.52 24.42 175.52 -2 8 3 66.65 65.82 185.13 -1 8 3 11.82 11.68 309.15 0 8 3 53.53 54.28 0.00 -4 9 3 17.36 18.53 130.74 -3 9 3 0.00 4.14 94.29 -2 9 3 50.83 49.84 185.35 -1 9 3 59.08 55.42 337.44 0 9 3 16.23 16.88 180.00 -5 10 3 22.07 21.08 270.00 -4 10 3 60.36 61.40 333.24 -3 10 3 21.89 22.92 84.48 -2 10 3 15.70 19.71 95.18 -1 10 3 14.72 12.40 291.95 0 10 3 9.81 10.47 180.00 -5 11 3 62.88 60.49 11.08 -4 11 3 20.37 18.71 197.15 -3 11 3 13.49 13.05 329.44 0 1 4 2.09 1.31 0.00 -1 2 4 226.36 218.71 240.00 0 2 4 37.67 35.36 180.00 -1 3 4 50.41 49.03 139.65 0 3 4 124.86 124.54 0.00 -2 4 4 90.84 76.61 60.00 -1 4 4 54.96 56.82 237.16 0 4 4 70.28 78.40 0.00 -2 5 4 35.19 34.90 59.05 -1 5 4 150.11 147.50 118.05 0 5 4 53.05 52.84 0.00 -3 6 4 98.24 106.12 240.00 -2 6 4 26.25 20.69 197.46 -1 6 4 35.42 32.53 238.64 0 6 4 42.56 47.82 180.00 -3 7 4 53.21 49.50 174.31 -2 7 4 134.73 135.85 354.38 -1 7 4 45.90 48.63 82.55 0 7 4 0.00 5.29 180.00 -4 8 4 43.61 38.07 240.00 -3 8 4 38.11 39.00 207.73 -2 8 4 39.46 39.69 333.66 -1 8 4 46.06 45.54 251.65 0 8 4 9.22 7.29 0.00 -4 9 4 59.78 58.42 54.75 -3 9 4 70.11 69.51 103.99 -2 9 4 29.86 33.96 226.49 -1 9 4 38.11 39.03 171.93 0 9 4 85.46 89.61 0.00 -5 10 4 80.13 77.81 240.00 -4 10 4 4.86 2.57 107.31 -3 10 4 13.09 14.67 283.71 -2 10 4 34.31 35.59 162.39 -1 10 4 37.06 37.83 279.49 -5 11 4 39.36 40.69 193.99 -4 11 4 58.41 53.93 14.74 -3 11 4 34.17 31.47 70.16 0 1 5 192.21 181.31 0.00 -1 2 5 10.68 14.22 210.00 0 2 5 18.54 6.01 0.00 -1 3 5 80.69 80.95 216.60 0 3 5 15.57 11.87 180.00 -2 4 5 43.44 50.24 30.00 -1 4 5 125.91 121.44 281.45 0 4 5 19.63 20.94 0.00 -2 5 5 42.50 43.13 9.30 -1 5 5 31.35 29.47 154.06 0 5 5 8.96 11.48 180.00 -3 6 5 17.69 13.87 210.00 -2 6 5 41.00 42.01 51.53 -1 6 5 40.13 39.83 90.38 0 6 5 11.63 4.68 0.00 -3 7 5 27.87 28.20 254.26 -2 7 5 35.69 29.90 279.98 -1 7 5 56.05 58.73 108.32 0 7 5 13.21 15.61 0.00 -4 8 5 8.76 2.69 210.00 -3 8 5 47.59 48.01 244.47 -2 8 5 20.88 17.92 129.96 -1 8 5 6.90 2.60 19.24 0 8 5 70.25 65.96 0.00 -4 9 5 23.04 21.20 351.57 -3 9 5 13.87 8.56 42.82 -2 9 5 28.64 28.66 303.08 -1 9 5 32.31 29.89 210.19 0 9 5 14.60 14.83 180.00 -5 10 5 0.00 10.86 30.00 -4 10 5 43.74 48.11 12.63 -3 10 5 37.02 36.61 173.87 -2 10 5 27.08 26.70 143.72 -1 10 5 59.16 63.50 244.93 -5 11 5 15.80 12.32 169.63 -4 11 5 12.01 11.39 235.48 0 0 6 225.44 224.41 180.00 0 1 6 17.79 14.31 180.00 -1 2 6 58.47 53.83 0.00 0 2 6 1.91 1.32 0.00 -1 3 6 63.98 62.98 341.93 0 3 6 40.45 42.86 0.00 -2 4 6 300.41 292.92 180.00 -1 4 6 39.99 42.70 323.92 0 4 6 52.86 52.73 180.00 -2 5 6 31.75 32.07 316.47 -1 5 6 55.06 57.07 0.26 0 5 6 12.43 12.38 180.00 -3 6 6 27.07 26.11 0.00 -2 6 6 49.38 50.11 214.52 -1 6 6 39.33 39.05 45.68 0 6 6 135.58 142.33 180.00 -3 7 6 38.94 37.96 316.78 -2 7 6 60.51 58.82 351.80 -1 7 6 28.02 24.34 325.01 0 7 6 0.00 13.77 180.00 -4 8 6 108.28 106.08 180.00 -3 8 6 27.29 25.38 64.00 -2 8 6 51.52 52.58 130.89 -1 8 6 40.37 42.31 273.46 0 8 6 19.89 20.34 180.00 -4 9 6 20.01 18.00 238.34 -3 9 6 31.26 31.59 62.46 -2 9 6 39.68 42.81 10.71 -1 9 6 31.27 31.15 337.26 0 9 6 49.17 54.73 0.00 -5 10 6 10.21 8.80 0.00 -4 10 6 47.38 49.93 219.03 -3 10 6 32.30 29.98 337.50 -2 10 6 78.10 74.87 187.50 0 1 7 0.00 10.08 180.00 -1 2 7 49.14 45.14 150.00 0 2 7 24.40 25.78 180.00 -1 3 7 48.83 51.29 14.63 0 3 7 51.71 50.86 0.00 -2 4 7 19.69 17.11 150.00 -1 4 7 86.62 87.74 262.20 0 4 7 46.72 50.19 180.00 -2 5 7 72.19 74.07 194.79 -1 5 7 21.34 17.16 297.24 0 5 7 37.60 37.72 0.00 -3 6 7 63.66 62.56 150.00 -2 6 7 25.14 26.07 103.23 -1 6 7 74.75 75.16 16.12 0 6 7 6.76 1.45 0.00 -3 7 7 39.88 42.27 300.38 -2 7 7 33.84 32.71 259.98 -1 7 7 64.11 63.05 105.05 0 7 7 31.60 30.25 180.00 -4 8 7 17.18 18.46 330.00 -3 8 7 71.33 71.65 268.59 -2 8 7 55.92 54.19 150.63 -1 8 7 18.56 18.16 123.30 0 8 7 11.25 4.77 0.00 -4 9 7 20.70 22.49 182.67 -3 9 7 23.63 23.22 28.57 -2 9 7 3.40 1.46 245.66 -1 9 7 31.80 30.49 324.78 0 9 7 4.88 4.68 180.00 -5 10 7 20.71 22.49 150.00 -4 10 7 32.56 31.98 181.40 -3 10 7 51.41 52.36 3.30 -2 10 7 11.92 10.49 105.65 0 1 8 67.28 71.41 0.00 -1 2 8 81.57 79.18 120.00 0 2 8 6.40 3.53 180.00 -1 3 8 37.52 37.09 225.64 0 3 8 92.78 94.45 0.00 -2 4 8 13.40 11.19 300.00 -1 4 8 90.52 92.38 77.12 0 4 8 46.75 47.65 0.00 -2 5 8 36.28 33.06 333.95 -1 5 8 127.89 132.02 233.79 0 5 8 10.19 11.32 0.00 -3 6 8 94.91 93.68 120.00 -2 6 8 42.62 42.67 179.59 -1 6 8 44.82 46.13 199.97 0 6 8 52.80 52.32 0.00 -3 7 8 10.85 8.96 94.92 -2 7 8 102.05 103.27 353.86 -1 7 8 41.91 40.14 288.37 0 7 8 9.81 2.97 180.00 -4 8 8 17.85 17.13 120.00 -3 8 8 37.06 38.93 27.04 -2 8 8 0.00 5.81 51.87 -1 8 8 76.44 77.38 118.49 0 8 8 44.57 46.56 180.00 -4 9 8 17.75 16.43 10.94 -3 9 8 85.74 86.35 234.66 -2 9 8 26.47 27.18 41.69 -1 9 8 20.48 18.76 268.08 -5 10 8 79.83 73.97 120.00 -4 10 8 14.31 10.94 239.50 -3 10 8 19.06 20.33 156.75 0 1 9 71.12 73.44 180.00 -1 2 9 43.46 43.10 270.00 0 2 9 73.04 74.42 180.00 -1 3 9 47.70 49.29 195.81 0 3 9 12.76 6.01 180.00 -2 4 9 31.45 33.25 270.00 -1 4 9 45.68 48.58 58.73 0 4 9 37.90 35.66 0.00 -2 5 9 38.38 37.73 275.84 -1 5 9 32.31 30.04 74.77 0 5 9 77.86 83.16 0.00 -3 6 9 13.38 8.21 90.00 -2 6 9 68.17 68.38 133.42 -1 6 9 64.79 65.69 225.83 0 6 9 11.50 1.82 0.00 -3 7 9 60.93 60.45 184.04 -2 7 9 20.90 17.88 132.99 -1 7 9 30.90 31.52 253.51 0 7 9 18.85 21.84 0.00 -4 8 9 68.27 66.50 270.00 -3 8 9 21.69 17.13 28.30 -2 8 9 53.07 52.45 14.11 -1 8 9 16.95 16.89 104.80 0 8 9 38.12 38.33 180.00 -4 9 9 14.53 9.72 355.81 -3 9 9 12.50 7.07 36.11 -2 9 9 59.19 57.47 330.92 -1 9 9 48.95 48.22 132.16 0 1 10 17.72 15.87 0.00 -1 2 10 182.78 181.64 60.00 0 2 10 12.96 4.20 0.00 -1 3 10 45.02 40.76 283.01 0 3 10 155.60 156.62 180.00 -2 4 10 61.85 59.83 60.00 -1 4 10 36.39 37.01 333.98 0 4 10 15.54 12.44 180.00 -2 5 10 19.36 21.08 215.14 -1 5 10 75.21 75.76 278.45 0 5 10 0.00 4.58 180.00 -3 6 10 56.65 53.85 60.00 -2 6 10 17.55 16.77 224.59 -1 6 10 49.92 49.06 68.12 0 6 10 45.29 46.71 0.00 -3 7 10 37.80 37.38 2.19 -2 7 10 62.04 64.95 186.67 -1 7 10 27.36 28.19 279.51 0 7 10 37.35 39.35 180.00 -4 8 10 4.97 5.66 240.00 -3 8 10 28.79 27.44 54.94 -2 8 10 24.07 27.53 177.73 -1 8 10 66.23 61.91 74.65 0 8 10 0.00 4.23 0.00 -4 9 10 35.76 35.50 217.61 -3 9 10 42.28 37.84 288.54 -2 9 10 5.54 4.66 153.19 0 1 11 82.73 87.40 180.00 -1 2 11 29.12 21.78 30.00 0 2 11 16.10 17.41 180.00 -1 3 11 86.07 87.79 77.54 0 3 11 18.47 17.68 180.00 -2 4 11 0.00 1.19 30.00 -1 4 11 42.31 42.57 131.24 0 4 11 14.94 19.61 0.00 -2 5 11 47.11 48.83 142.69 -1 5 11 35.38 34.36 267.19 0 5 11 17.83 13.84 0.00 -3 6 11 50.30 48.71 30.00 -2 6 11 47.10 47.11 163.95 -1 6 11 28.81 29.91 311.66 0 6 11 4.01 10.24 180.00 -3 7 11 22.24 17.99 336.94 -2 7 11 18.81 20.00 289.67 -1 7 11 40.05 37.94 310.35 0 7 11 52.76 47.69 180.00 -4 8 11 11.21 5.47 30.00 -3 8 11 23.30 22.34 79.59 -2 8 11 0.00 5.09 170.41 -1 8 11 0.00 6.76 2.57 0 0 12 184.91 182.09 0.00 0 1 12 32.95 38.56 180.00 -1 2 12 28.10 28.70 180.00 0 2 12 38.58 40.72 0.00 -1 3 12 49.27 48.64 116.80 0 3 12 37.09 43.96 180.00 -2 4 12 128.79 128.37 0.00 -1 4 12 19.89 21.98 115.68 0 4 12 23.07 21.65 0.00 -2 5 12 20.27 15.41 61.98 -1 5 12 52.94 54.77 238.28 0 5 12 54.19 51.31 180.00 -3 6 12 22.05 20.67 180.00 -2 6 12 52.11 51.54 67.54 -1 6 12 26.58 21.70 199.81 0 6 12 117.32 114.30 0.00 -3 7 12 38.35 39.08 136.92 -2 7 12 26.60 28.79 198.83 -1 7 12 15.36 18.68 42.20 0 7 12 15.73 14.06 0.00 -4 8 12 97.99 94.68 0.00 -3 8 12 27.59 25.94 260.49 0 1 13 15.57 7.94 0.00 -1 2 13 17.65 17.29 330.00 0 2 13 0.00 2.63 180.00 -1 3 13 16.87 13.66 202.06 0 3 13 7.37 2.40 0.00 -2 4 13 25.73 23.44 150.00 -1 4 13 49.13 46.99 103.69 0 4 13 52.29 55.90 0.00 -2 5 13 38.01 35.28 348.50 -1 5 13 30.94 33.98 69.17 0 5 13 29.62 26.90 180.00 -3 6 13 33.11 34.69 330.00 -2 6 13 20.28 19.59 324.45 -1 6 13 56.44 55.91 190.44 0 6 13 21.26 20.88 180.00 -3 7 13 39.13 38.42 149.13 -2 7 13 11.54 5.79 279.58 0 1 14 48.46 49.43 180.00 -1 2 14 60.92 59.34 300.00 0 2 14 12.24 7.93 0.00 -1 3 14 20.62 19.01 335.44 0 3 14 72.60 73.38 180.00 -2 4 14 17.51 18.83 120.00 -1 4 14 46.48 45.06 238.37 0 4 14 18.99 14.59 0.00 -2 5 14 35.69 34.83 181.47 -1 5 14 62.74 66.14 56.64 0 5 14 18.54 14.18 180.00 -3 6 14 84.06 84.09 300.00 -2 6 14 25.35 24.65 10.17 -1 6 14 29.26 28.72 38.20 0 1 15 17.20 15.97 0.00 -1 2 15 22.51 17.48 90.00 0 2 15 61.36 64.05 0.00 -1 3 15 46.63 46.64 357.10 0 3 15 10.43 8.65 180.00 -2 4 15 16.95 14.58 90.00 -1 4 15 24.45 23.74 219.86 0 4 15 53.99 54.51 180.00 -2 5 15 22.92 20.96 40.81 -1 5 15 15.77 16.28 307.00 0 1 16 0.00 3.17 0.00 -1 2 16 92.07 91.04 240.00 0 2 16 14.74 16.46 0.00 -1 3 16 0.00 4.87 298.89 0 3 16 71.92 73.70 0.00