loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma 1 3 0 41.3 47.1 1.7 3 3 0 580.1 584.6 0.6 1 4 0 599.8 595.1 0.5 2 4 0 40.2 45.5 1.9 3 4 0 40.5 48.2 2.1 1 5 0 65.4 71.5 2.0 4 5 0 65.6 60.5 1.7 5 5 0 505.0 497.5 1.0 2 6 0 58.7 63.3 2.5 5 6 0 120.7 116.2 1.1 6 6 0 435.0 426.3 0.9 1 7 0 26.4 10.9 2.4 2 7 0 520.6 529.0 0.7 4 7 0 36.2 23.9 1.9 5 7 0 29.0 12.9 2.1 6 7 0 51.3 56.1 1.7 7 7 0 48.8 29.1 2.9 1 8 0 37.8 41.9 2.0 2 8 0 490.8 484.5 0.8 3 8 0 65.8 62.6 1.8 4 8 0 25.7 7.7 2.4 6 8 0 92.5 97.2 1.5 7 8 0 28.5 23.6 2.5 8 8 0 49.7 59.9 3.2 1 9 0 28.0 8.9 2.4 2 9 0 91.9 95.4 1.6 3 9 0 30.4 30.2 2.1 4 9 0 33.9 35.2 2.2 5 9 0 131.1 125.7 1.5 6 9 0 307.5 308.5 1.0 7 9 0 89.3 92.6 2.1 8 9 0 63.0 63.5 2.5 9 9 0 271.0 262.9 2.3 1 10 0 93.7 94.0 1.4 4 10 0 39.9 34.5 2.8 5 10 0 330.0 327.9 1.0 6 10 0 123.8 117.8 1.5 7 10 0 44.4 44.7 2.7 8 10 0 34.5 1.5 3.4 9 10 0 130.0 134.5 2.1 10 10 0 180.0 172.4 2.6 1 11 0 314.4 311.2 1.0 2 11 0 29.6 12.6 2.4 3 11 0 96.5 95.5 1.6 4 11 0 32.1 21.1 2.4 5 11 0 100.0 98.6 1.6 6 11 0 44.4 34.6 1.9 7 11 0 32.0 10.6 3.2 8 11 0 32.3 52.1 3.1 10 11 0 75.4 77.4 3.7 0 12 0 40.6 39.0 3.2 1 12 0 93.8 91.2 1.6 2 12 0 54.3 55.5 2.0 3 12 0 277.2 261.8 1.1 4 12 0 63.0 62.4 2.2 5 12 0 32.6 33.6 2.5 7 12 0 115.6 112.2 2.1 8 12 0 87.6 88.8 2.6 12 12 0 141.5 149.5 4.3 1 13 0 35.9 22.4 2.1 2 13 0 36.8 34.9 2.5 3 13 0 107.4 100.4 1.4 4 13 0 104.3 100.3 1.7 5 13 0 33.7 13.8 2.7 6 13 0 78.6 79.1 2.3 7 13 0 147.6 153.1 2.0 8 13 0 146.6 143.4 3.0 9 13 0 60.4 69.1 3.1 11 13 0 78.1 85.6 4.0 12 13 0 90.5 92.3 3.4 0 14 0 163.4 153.9 2.3 2 14 0 37.9 34.6 2.7 4 14 0 232.1 225.8 1.1 5 14 0 43.4 41.4 2.3 6 14 0 48.1 38.1 2.9 7 14 0 77.7 81.5 2.3 8 14 0 99.1 109.7 2.3 10 14 0 60.3 73.7 4.4 11 14 0 75.4 74.3 3.6 2 15 0 45.1 28.1 3.6 4 15 0 159.6 154.5 1.7 5 15 0 48.1 44.2 2.5 7 15 0 36.8 45.2 2.3 10 15 0 69.1 61.0 3.8 15 15 0 184.2 156.4 4.8 0 16 0 151.9 151.9 4.6 4 16 0 138.6 142.8 2.3 6 16 0 50.2 52.2 3.7 7 16 0 66.8 63.8 3.4 8 16 0 83.5 82.8 2.7 11 16 0 100.1 105.0 4.5 12 16 0 80.8 74.9 5.0 3 17 0 97.4 97.1 2.9 4 17 0 75.7 82.9 2.9 5 17 0 52.4 51.9 3.8 7 17 0 77.9 90.4 2.7 8 17 0 66.6 74.7 3.7 11 17 0 94.4 83.6 5.0 1 18 0 83.1 87.0 4.3 3 18 0 100.9 114.1 3.3 7 18 0 113.8 102.7 4.3 1 19 0 104.9 96.4 4.5 3 19 0 96.5 95.6 8.0 5 19 0 69.3 87.3 5.5 0 0 1 71.0 56.6 2.2 -1 1 1 38.0 36.2 2.3 0 1 1 65.8 60.2 1.4 -2 2 1 54.5 54.3 2.1 2 2 1 55.3 54.3 1.7 -3 3 1 544.2 538.2 0.7 -2 3 1 35.4 32.7 2.4 -1 3 1 110.7 101.1 1.1 0 3 1 51.5 32.5 1.8 1 3 1 110.0 101.1 1.0 2 3 1 33.9 32.7 1.8 3 3 1 530.6 538.2 0.7 -4 4 1 38.4 23.2 3.5 -3 4 1 109.6 113.8 1.3 -2 4 1 49.0 49.6 1.6 -1 4 1 542.5 538.3 0.5 0 4 1 43.1 32.7 1.9 1 4 1 540.7 538.3 0.5 2 4 1 44.8 49.6 1.8 3 4 1 107.1 113.8 1.1 -5 5 1 358.5 362.0 0.8 -4 5 1 103.5 103.2 1.1 -2 5 1 70.0 68.5 1.4 -1 5 1 129.8 130.6 1.0 0 5 1 69.0 65.2 1.6 1 5 1 129.5 130.6 1.1 2 5 1 67.0 68.5 1.4 4 5 1 95.2 103.2 1.0 5 5 1 357.4 362.0 0.9 -6 6 1 314.8 311.8 1.1 -5 6 1 40.1 44.4 1.7 -4 6 1 87.4 92.4 1.1 -3 6 1 65.5 61.3 1.6 -2 6 1 117.1 112.5 1.2 -1 6 1 40.6 50.3 1.9 1 6 1 39.8 50.3 2.5 2 6 1 111.7 112.5 1.1 3 6 1 61.6 61.3 1.3 4 6 1 88.0 92.4 1.1 5 6 1 39.7 44.4 1.7 6 6 1 316.2 311.8 1.0 -6 7 1 120.5 118.9 1.2 -5 7 1 64.0 54.7 1.6 -4 7 1 31.7 20.3 1.9 -3 7 1 52.1 56.4 1.7 -2 7 1 301.9 303.4 0.8 -1 7 1 28.9 25.6 2.1 0 7 1 96.6 104.8 1.2 2 7 1 301.9 303.4 0.7 3 7 1 49.4 56.4 2.0 5 7 1 53.0 54.7 1.6 6 7 1 116.8 118.9 1.2 -8 8 1 44.6 55.9 3.3 -7 8 1 79.8 84.4 1.6 -6 8 1 89.4 93.4 1.6 -5 8 1 57.4 51.8 1.9 -4 8 1 84.6 94.3 1.5 -3 8 1 24.2 26.0 2.1 -2 8 1 247.5 251.1 0.9 1 8 1 25.8 23.9 2.3 2 8 1 246.9 251.1 1.2 4 8 1 88.1 94.3 1.8 5 8 1 61.7 51.8 2.0 6 8 1 91.4 93.4 1.7 7 8 1 78.2 84.4 2.0 8 8 1 51.6 55.9 3.3 -9 9 1 195.0 193.0 2.0 -8 9 1 33.8 24.4 2.7 -7 9 1 27.8 17.1 2.5 -6 9 1 219.3 224.1 1.0 -5 9 1 27.5 26.9 2.3 -4 9 1 55.7 60.5 1.9 -3 9 1 58.2 58.3 2.3 -2 9 1 106.6 117.4 1.4 -1 9 1 85.3 89.9 1.2 0 9 1 85.8 89.9 1.3 1 9 1 88.8 89.9 1.5 2 9 1 113.9 117.4 1.6 3 9 1 55.2 58.3 2.0 4 9 1 52.1 60.5 2.2 6 9 1 221.9 224.1 1.2 9 9 1 194.8 193.0 2.7 -10 10 1 165.6 169.9 2.9 -8 10 1 71.8 73.3 2.0 -7 10 1 57.4 53.1 2.2 -6 10 1 39.4 28.5 2.2 -5 10 1 204.8 201.9 1.1 -4 10 1 38.3 32.0 2.4 -3 10 1 100.5 104.4 1.4 -2 10 1 43.8 55.6 2.5 -1 10 1 89.5 99.4 1.6 1 10 1 97.2 99.4 1.5 2 10 1 38.5 55.6 2.6 3 10 1 100.8 104.4 1.8 4 10 1 40.0 32.0 2.2 5 10 1 208.8 201.9 1.2 6 10 1 34.1 28.5 2.4 7 10 1 52.8 53.1 1.9 8 10 1 65.8 73.3 2.8 10 10 1 158.5 169.9 4.3 -9 11 1 59.2 71.3 3.0 -7 11 1 95.5 103.3 1.6 -6 11 1 36.5 31.1 2.1 -5 11 1 98.8 103.7 1.5 -4 11 1 43.9 42.9 2.1 -3 11 1 97.1 97.9 1.8 -1 11 1 197.8 197.3 1.2 0 11 1 38.3 28.2 2.4 1 11 1 196.6 197.3 1.2 3 11 1 96.2 97.9 1.3 4 11 1 42.9 42.9 1.8 5 11 1 109.6 103.7 1.5 6 11 1 28.5 31.1 2.5 7 11 1 95.0 103.3 2.2 9 11 1 66.9 71.3 3.1 -12 12 1 129.5 144.8 6.7 -9 12 1 58.4 57.8 4.5 -7 12 1 32.4 35.9 3.0 -6 12 1 45.9 48.2 2.2 -5 12 1 68.3 64.2 2.2 -4 12 1 30.3 29.0 2.2 -3 12 1 160.9 156.6 1.3 -1 12 1 115.4 114.5 1.5 0 12 1 27.9 24.4 2.5 1 12 1 113.0 114.5 1.3 3 12 1 161.3 156.6 1.2 4 12 1 33.1 29.0 1.9 5 12 1 63.2 64.2 2.3 6 12 1 49.0 48.2 2.3 7 12 1 41.0 35.9 2.6 9 12 1 56.0 57.8 4.4 12 12 1 137.5 144.8 3.9 -10 13 1 62.6 62.9 5.0 -8 13 1 186.5 188.8 1.9 -7 13 1 148.5 153.5 2.2 -6 13 1 34.3 26.8 3.1 -5 13 1 59.0 61.1 2.3 -4 13 1 34.5 38.6 2.8 -3 13 1 61.1 66.4 1.9 -2 13 1 65.0 66.9 2.0 -1 13 1 64.8 65.3 3.1 0 13 1 97.4 101.4 2.0 1 13 1 56.5 65.3 1.9 2 13 1 67.1 66.9 1.8 3 13 1 66.8 66.4 1.8 4 13 1 39.7 38.6 2.4 5 13 1 62.0 61.1 1.9 7 13 1 154.6 153.5 2.8 8 13 1 184.8 188.8 2.2 10 13 1 57.5 62.9 3.2 -11 14 1 124.3 136.5 3.8 -9 14 1 45.4 40.6 4.4 -6 14 1 64.9 68.8 2.9 -5 14 1 33.0 26.1 3.3 -4 14 1 99.7 102.3 2.5 -3 14 1 39.6 33.4 2.9 -2 14 1 65.6 61.3 2.6 2 14 1 68.3 61.3 2.4 3 14 1 34.8 33.4 2.8 4 14 1 92.2 102.3 2.3 6 14 1 63.6 68.8 2.4 8 14 1 44.1 55.9 3.0 11 14 1 137.8 136.5 2.8 -8 15 1 80.3 88.4 3.0 -6 15 1 76.6 66.4 2.8 -2 15 1 48.8 61.3 4.3 0 15 1 293.8 282.0 1.9 2 15 1 53.6 61.3 2.6 6 15 1 67.4 66.4 2.7 8 15 1 76.1 88.4 2.9 -11 16 1 125.4 117.9 6.9 -4 16 1 83.4 85.8 2.3 -3 16 1 43.0 29.1 3.4 -2 16 1 53.0 66.8 2.7 2 16 1 61.6 66.8 4.5 4 16 1 79.6 85.8 2.2 11 16 1 107.2 117.9 3.4 -8 17 1 100.3 107.8 2.5 -7 17 1 115.8 118.6 2.6 -6 17 1 49.5 43.4 3.7 -1 17 1 65.2 76.3 3.4 1 17 1 69.4 76.3 5.0 7 17 1 113.8 118.6 3.0 8 17 1 99.5 107.8 3.5 14 17 1 58.1 57.6 4.8 -12 18 1 93.1 92.5 4.9 -5 18 1 70.6 83.9 3.8 -3 18 1 61.0 65.8 5.2 1 18 1 59.1 33.9 5.1 3 18 1 69.0 65.8 3.6 5 18 1 69.9 83.9 4.6 12 18 1 88.5 92.5 4.7 7 19 1 77.6 68.2 7.0 10 20 1 93.8 88.0 8.7 0 0 2 521.1 538.2 0.9 -1 1 2 101.3 110.5 1.4 1 1 2 110.1 110.5 1.8 -2 2 2 274.5 266.0 1.4 -1 2 2 410.2 425.0 0.6 0 2 2 395.8 401.5 0.6 1 2 2 426.1 425.0 0.6 2 2 2 268.0 266.0 1.0 -3 3 2 46.7 58.6 3.2 -2 3 2 107.0 115.4 1.2 -1 3 2 201.3 203.3 0.8 1 3 2 204.7 203.3 0.8 2 3 2 111.8 115.4 1.1 3 3 2 44.3 58.6 2.7 -4 4 2 35.6 40.6 2.6 -3 4 2 112.7 111.7 1.1 -1 4 2 41.3 49.1 2.1 0 4 2 55.8 61.1 1.8 1 4 2 45.8 49.1 2.5 3 4 2 118.4 111.7 1.0 4 4 2 37.4 40.6 2.2 -5 5 2 109.1 115.6 1.7 -4 5 2 200.8 196.0 1.0 -3 5 2 398.0 391.6 0.7 -2 5 2 211.0 205.9 0.7 -1 5 2 129.3 125.3 1.0 0 5 2 26.1 21.7 2.4 1 5 2 128.2 125.3 1.0 2 5 2 214.7 205.9 0.7 3 5 2 390.4 391.6 0.5 4 5 2 188.1 196.0 0.7 5 5 2 108.9 115.6 1.7 -6 6 2 114.7 112.2 1.5 -5 6 2 26.4 37.0 2.6 -4 6 2 55.2 59.9 1.7 -3 6 2 81.8 89.5 1.3 -2 6 2 211.1 212.0 0.8 -1 6 2 231.6 228.9 0.8 0 6 2 405.8 397.3 0.7 1 6 2 225.3 228.9 0.7 2 6 2 211.2 212.0 0.8 3 6 2 81.9 89.5 1.3 4 6 2 55.0 59.9 1.8 5 6 2 27.0 37.0 2.0 6 6 2 109.8 112.2 1.7 -7 7 2 41.2 57.2 2.8 -6 7 2 152.9 153.9 0.9 -5 7 2 58.9 61.1 1.7 -4 7 2 379.1 378.7 0.7 -3 7 2 48.6 47.9 1.8 -2 7 2 157.5 157.3 0.9 -1 7 2 31.2 31.3 2.0 0 7 2 34.3 42.6 2.0 1 7 2 26.6 31.3 2.0 2 7 2 154.4 157.3 1.1 3 7 2 46.0 47.9 2.1 4 7 2 364.5 378.7 0.8 5 7 2 53.2 61.1 1.6 6 7 2 150.5 153.9 1.1 7 7 2 42.4 57.2 2.5 -8 8 2 234.0 234.0 1.6 -7 8 2 75.0 75.5 1.9 -6 8 2 187.6 191.4 0.9 -5 8 2 81.4 85.6 1.6 -4 8 2 50.5 46.7 1.9 -3 8 2 36.7 45.4 2.4 -2 8 2 187.5 189.0 1.0 -1 8 2 66.6 62.0 1.6 0 8 2 373.9 381.0 0.8 1 8 2 63.2 62.0 1.7 2 8 2 183.9 189.0 1.1 3 8 2 31.3 45.4 2.2 4 8 2 40.7 46.7 2.2 5 8 2 81.0 85.6 1.7 6 8 2 185.8 191.4 1.1 7 8 2 77.4 75.5 1.6 8 8 2 242.3 234.0 1.5 -9 9 2 140.4 138.4 2.0 -8 9 2 32.9 18.7 2.3 -7 9 2 58.3 63.9 1.8 -6 9 2 150.6 151.8 1.2 -5 9 2 61.6 65.0 1.6 -4 9 2 239.6 238.5 1.1 -3 9 2 195.8 199.2 1.1 -2 9 2 120.3 121.2 1.7 -1 9 2 96.4 99.3 1.3 1 9 2 90.8 99.3 1.5 2 9 2 115.4 121.2 1.4 3 9 2 197.3 199.2 1.2 4 9 2 242.2 238.5 1.2 5 9 2 62.9 65.0 2.0 6 9 2 155.5 151.8 1.1 7 9 2 65.0 63.9 1.9 8 9 2 29.9 18.7 2.5 9 9 2 139.5 138.4 2.3 -10 10 2 124.6 127.7 2.7 -9 10 2 42.9 48.0 2.7 -8 10 2 110.4 108.9 1.7 -7 10 2 213.2 212.4 1.2 -6 10 2 29.9 27.0 2.1 -5 10 2 157.3 155.9 1.1 -4 10 2 32.6 32.5 2.4 -3 10 2 77.9 79.8 1.7 -2 10 2 79.7 87.2 1.6 -1 10 2 183.1 191.2 1.2 0 10 2 118.8 125.7 1.5 1 10 2 183.3 191.2 1.2 2 10 2 84.1 87.2 2.1 3 10 2 81.5 79.8 1.8 4 10 2 32.8 32.5 2.3 5 10 2 163.8 155.9 1.1 6 10 2 31.4 27.0 1.8 7 10 2 218.2 212.4 1.2 8 10 2 110.7 108.9 1.7 9 10 2 47.6 48.0 2.0 10 10 2 127.7 127.7 2.7 -11 11 2 137.5 134.7 3.3 -10 11 2 75.6 74.7 2.4 -9 11 2 109.3 113.6 2.1 -8 11 2 38.5 50.0 2.5 -7 11 2 53.5 46.2 2.2 -6 11 2 38.1 37.4 2.2 -5 11 2 149.5 147.5 1.4 -4 11 2 31.1 18.4 2.5 -3 11 2 193.0 195.3 1.3 -2 11 2 36.1 22.2 2.3 -1 11 2 166.2 168.9 1.4 1 11 2 166.7 168.9 1.1 3 11 2 197.0 195.3 1.1 4 11 2 26.3 18.4 2.4 5 11 2 147.8 147.5 1.3 6 11 2 38.9 37.4 2.4 7 11 2 51.4 46.2 2.3 9 11 2 111.5 113.6 2.2 10 11 2 69.1 74.7 3.0 11 11 2 133.5 134.7 3.5 -11 12 2 65.4 56.6 5.3 -9 12 2 121.6 119.5 2.1 -7 12 2 106.6 109.0 2.0 -6 12 2 80.9 87.1 1.7 -5 12 2 98.4 98.2 1.5 -4 12 2 71.8 78.9 1.9 -3 12 2 180.4 177.0 1.3 -2 12 2 33.2 28.1 1.8 -1 12 2 140.1 144.4 1.4 0 12 2 83.3 82.1 1.6 1 12 2 139.6 144.4 1.4 2 12 2 27.6 28.1 2.1 3 12 2 174.6 177.0 1.1 4 12 2 79.4 78.9 1.5 5 12 2 103.3 98.2 1.4 6 12 2 86.7 87.1 1.8 7 12 2 107.8 109.0 1.9 9 12 2 124.5 119.5 2.1 11 12 2 56.6 56.6 3.5 12 12 2 109.2 118.9 3.5 -10 13 2 101.9 105.1 3.4 -8 13 2 90.8 96.6 2.7 -7 13 2 123.2 130.7 2.0 -5 13 2 126.0 120.2 1.9 -4 13 2 79.7 83.0 1.8 -3 13 2 53.9 59.5 2.0 -2 13 2 108.7 109.2 2.0 -1 13 2 51.6 52.6 2.0 1 13 2 46.0 52.6 2.0 2 13 2 107.5 109.2 1.5 3 13 2 50.8 59.5 1.8 4 13 2 76.2 83.0 1.7 5 13 2 125.4 120.2 1.7 7 13 2 124.7 130.7 2.4 8 13 2 91.7 96.6 2.5 10 13 2 110.1 105.1 2.6 13 13 2 67.7 72.3 4.9 -9 14 2 59.1 63.9 3.7 -8 14 2 61.3 73.0 3.7 -6 14 2 127.6 125.5 2.7 -4 14 2 179.9 185.8 1.8 -3 14 2 44.8 40.7 3.2 -2 14 2 109.4 110.2 2.2 -1 14 2 47.8 49.3 2.4 0 14 2 57.9 64.6 2.6 1 14 2 39.4 49.3 2.3 2 14 2 108.8 110.2 1.8 3 14 2 41.4 40.7 3.3 4 14 2 187.1 185.8 1.4 6 14 2 122.4 125.5 2.0 8 14 2 68.2 73.0 2.7 9 14 2 68.3 63.9 3.3 11 14 2 83.7 82.5 3.0 12 14 2 96.1 103.9 2.7 -15 15 2 164.9 151.1 5.6 -10 15 2 79.7 76.4 5.5 -6 15 2 68.7 72.4 3.5 -4 15 2 45.2 45.3 3.8 -2 15 2 116.7 124.8 3.0 2 15 2 118.9 124.8 1.7 4 15 2 41.1 45.3 2.7 6 15 2 68.6 72.4 2.6 7 15 2 49.1 44.0 3.5 10 15 2 75.0 76.4 3.2 12 15 2 73.2 65.6 4.7 15 15 2 165.9 151.1 3.9 -6 16 2 70.8 77.7 3.4 -5 16 2 82.6 82.7 2.5 -4 16 2 168.7 163.3 2.8 -2 16 2 88.7 80.3 3.4 -1 16 2 47.1 41.9 4.6 1 16 2 40.2 41.9 3.7 2 16 2 89.3 80.3 3.3 4 16 2 156.7 163.3 2.0 5 16 2 77.6 82.7 3.4 6 16 2 68.4 77.7 2.9 11 16 2 81.8 95.1 5.5 -9 17 2 109.8 104.8 4.9 -8 17 2 99.5 93.4 4.2 -7 17 2 113.9 108.1 2.9 -6 17 2 62.6 58.5 4.3 -5 17 2 64.2 61.2 5.0 2 17 2 56.9 44.8 3.7 5 17 2 52.4 61.2 3.8 6 17 2 66.4 58.5 3.9 7 17 2 100.7 108.1 3.5 8 17 2 94.0 93.4 4.9 9 17 2 104.2 104.8 3.8 -3 18 2 163.4 157.5 2.9 1 18 2 60.4 57.3 5.6 3 18 2 156.7 157.5 3.0 5 20 2 101.5 109.8 8.4 6 21 2 113.3 95.3 7.5 0 1 3 40.9 50.5 2.4 -2 2 3 47.1 42.1 4.1 2 2 3 42.3 42.1 3.0 -3 3 3 415.8 424.5 0.9 -2 3 3 30.2 38.3 2.3 -1 3 3 77.5 75.8 1.7 1 3 3 74.2 75.8 1.7 2 3 3 26.1 38.3 2.5 3 3 3 437.3 424.5 0.8 -4 4 3 36.4 30.5 2.6 -3 4 3 86.0 83.4 1.3 -2 4 3 48.3 54.0 1.9 -1 4 3 419.4 419.9 0.6 0 4 3 31.8 15.1 2.8 1 4 3 432.0 419.9 0.7 2 4 3 48.9 54.0 2.1 3 4 3 86.7 83.4 1.4 4 4 3 29.9 30.5 2.6 -5 5 3 304.7 303.3 1.1 -4 5 3 80.8 79.5 1.5 -3 5 3 27.9 22.1 2.8 -2 5 3 54.0 62.7 2.0 -1 5 3 103.0 105.9 1.2 0 5 3 51.5 56.7 1.8 1 5 3 104.0 105.9 1.0 2 5 3 58.7 62.7 1.7 3 5 3 23.2 22.1 2.2 4 5 3 78.3 79.5 1.3 5 5 3 297.7 303.3 1.1 -6 6 3 274.1 271.7 1.2 -5 6 3 39.3 40.9 2.1 -4 6 3 77.9 79.1 1.5 -3 6 3 58.8 59.4 1.7 -2 6 3 92.8 91.5 1.2 -1 6 3 33.4 32.1 2.0 1 6 3 34.4 32.1 2.2 2 6 3 90.4 91.5 1.2 3 6 3 55.9 59.4 1.7 4 6 3 73.9 79.1 1.4 5 6 3 39.0 40.9 1.9 6 6 3 266.5 271.7 1.2 -7 7 3 37.7 28.6 3.7 -6 7 3 105.3 101.2 1.5 -5 7 3 54.1 52.5 2.4 -4 7 3 26.1 18.2 1.9 -3 7 3 38.9 45.5 2.1 -2 7 3 259.3 258.4 0.8 -1 7 3 30.0 26.3 1.7 0 7 3 84.3 86.4 1.4 1 7 3 35.6 26.3 2.0 2 7 3 256.2 258.4 0.8 3 7 3 40.1 45.5 1.8 5 7 3 48.4 52.5 1.9 6 7 3 101.3 101.2 1.4 7 7 3 28.1 28.6 2.8 -8 8 3 45.8 39.3 2.9 -7 8 3 75.3 70.4 1.6 -6 8 3 77.3 82.8 1.8 -5 8 3 52.8 58.6 1.9 -4 8 3 83.1 77.3 1.5 -3 8 3 29.1 23.6 2.4 -2 8 3 212.6 213.9 1.0 -1 8 3 29.7 30.3 2.2 0 8 3 40.3 30.7 2.3 1 8 3 29.4 30.3 2.6 2 8 3 212.4 213.9 1.1 3 8 3 28.1 23.6 2.2 4 8 3 79.9 77.3 1.7 5 8 3 49.0 58.6 1.8 6 8 3 83.7 82.8 1.3 7 8 3 78.1 70.4 1.6 8 8 3 43.0 39.3 2.5 -9 9 3 169.4 169.9 2.4 -7 9 3 29.9 39.5 2.7 -6 9 3 192.1 189.4 1.0 -4 9 3 51.1 53.6 2.1 -3 9 3 37.0 46.2 2.1 -2 9 3 98.9 99.0 1.4 -1 9 3 73.8 81.5 1.7 0 9 3 76.2 78.1 1.9 1 9 3 80.7 81.5 2.2 2 9 3 101.8 99.0 1.7 3 9 3 43.7 46.2 2.3 4 9 3 52.0 53.6 1.8 5 9 3 26.8 18.8 1.9 6 9 3 196.0 189.4 1.0 8 9 3 33.4 18.7 2.6 9 9 3 176.3 169.9 1.7 -10 10 3 151.1 144.4 2.7 -9 10 3 41.2 32.9 3.7 -8 10 3 77.7 69.8 2.4 -7 10 3 51.8 46.2 2.9 -5 10 3 182.0 183.0 1.1 -4 10 3 34.3 34.4 2.0 -3 10 3 88.4 95.2 1.5 -2 10 3 47.5 46.1 1.8 -1 10 3 91.9 83.6 1.6 0 10 3 30.4 30.0 2.1 1 10 3 86.1 83.6 1.5 2 10 3 52.3 46.1 2.0 3 10 3 92.8 95.2 1.7 4 10 3 36.1 34.4 1.8 5 10 3 184.8 183.0 1.1 6 10 3 31.6 33.1 2.6 7 10 3 39.0 46.2 2.0 8 10 3 65.5 69.8 1.7 10 10 3 149.4 144.4 1.7 -9 11 3 66.6 70.2 3.0 -7 11 3 84.5 87.2 2.3 -5 11 3 89.0 88.0 1.8 -4 11 3 40.7 42.6 2.1 -3 11 3 86.3 88.2 1.5 -2 11 3 27.8 22.7 1.9 -1 11 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1.7 -5 8 6 47.5 55.1 2.2 -4 8 6 34.8 30.2 2.4 -2 8 6 109.5 111.0 1.5 -1 8 6 41.5 48.1 1.9 0 8 6 248.2 249.1 1.0 1 8 6 41.9 48.1 2.0 2 8 6 109.1 111.0 1.5 3 8 6 33.7 35.2 2.9 4 8 6 36.3 30.2 3.0 5 8 6 45.6 55.1 2.6 6 8 6 131.5 128.8 2.1 7 8 6 49.1 49.6 2.7 8 8 6 162.6 159.7 2.9 -9 9 6 93.8 84.0 2.7 -7 9 6 35.7 40.7 3.4 -6 9 6 97.3 94.2 2.0 -5 9 6 40.4 47.6 2.6 -4 9 6 160.5 159.1 1.6 -3 9 6 130.5 131.9 1.6 -2 9 6 72.3 84.8 2.0 -1 9 6 58.0 60.1 2.3 0 9 6 34.7 37.2 3.2 1 9 6 56.5 60.1 2.4 2 9 6 70.3 84.8 1.9 3 9 6 130.4 131.9 2.3 4 9 6 161.1 159.1 1.7 5 9 6 40.6 47.6 2.6 6 9 6 95.1 94.2 2.2 7 9 6 40.7 40.7 3.7 9 9 6 86.4 84.0 3.5 -10 10 6 82.7 82.7 3.5 -8 10 6 77.6 74.6 2.2 -7 10 6 144.4 143.8 1.6 -5 10 6 99.9 104.3 2.0 -4 10 6 36.6 47.5 3.3 -3 10 6 50.4 53.8 2.7 -2 10 6 54.8 60.4 2.5 -1 10 6 125.8 131.0 1.7 0 10 6 82.5 90.8 2.3 1 10 6 125.0 131.0 1.8 2 10 6 56.8 60.4 2.3 3 10 6 53.2 53.8 3.6 5 10 6 106.8 104.3 2.7 7 10 6 144.9 143.8 2.4 8 10 6 75.7 74.6 3.0 10 10 6 81.1 82.7 3.3 -11 11 6 86.3 86.7 5.8 -9 11 6 78.8 71.4 2.6 -5 11 6 105.1 105.3 2.2 -3 11 6 130.0 137.3 1.8 -2 11 6 42.3 23.0 2.9 -1 11 6 111.5 113.6 2.1 1 11 6 104.1 113.6 2.2 3 11 6 144.4 137.3 2.5 5 11 6 107.3 105.3 2.1 9 11 6 68.5 71.4 3.3 11 11 6 88.1 86.7 6.4 -9 12 6 79.9 87.7 3.1 -7 12 6 68.9 77.8 3.1 -6 12 6 47.9 66.2 4.1 -5 12 6 53.0 58.3 2.8 -4 12 6 54.3 60.9 2.9 -3 12 6 114.9 122.5 1.9 -1 12 6 101.7 105.2 2.5 0 12 6 51.9 41.0 3.1 1 12 6 101.6 105.2 2.2 3 12 6 123.9 122.5 2.4 4 12 6 58.4 60.9 3.2 5 12 6 63.1 58.3 2.7 6 12 6 48.0 66.2 4.6 7 12 6 71.2 77.8 2.9 9 12 6 88.5 87.7 3.8 12 12 6 78.7 71.4 6.9 -8 13 6 63.9 54.8 4.5 -7 13 6 85.5 89.0 4.1 -5 13 6 84.1 86.3 2.7 -4 13 6 59.1 54.0 2.9 -2 13 6 78.4 75.6 2.3 -1 13 6 43.4 39.6 3.2 1 13 6 41.9 39.6 3.4 2 13 6 71.8 75.6 2.2 3 13 6 48.6 49.0 4.4 4 13 6 60.3 54.0 4.0 5 13 6 82.0 86.3 3.0 7 13 6 78.6 89.0 3.8 10 13 6 78.5 75.6 4.3 -6 14 6 86.5 91.4 3.0 -4 14 6 130.0 131.6 2.3 -2 14 6 78.7 74.5 2.7 -1 14 6 45.2 52.8 3.9 0 14 6 49.8 56.6 3.4 2 14 6 88.2 74.5 3.1 4 14 6 144.2 131.6 2.9 6 14 6 80.6 91.4 6.2 12 14 6 69.5 74.0 6.8 -2 15 6 98.2 93.5 3.5 2 15 6 99.6 93.5 3.8 -4 16 6 104.5 106.6 3.7 -2 16 6 63.2 60.5 6.3 4 16 6 113.2 106.6 4.7 7 17 6 76.8 83.2 5.7 8 17 6 64.7 55.0 6.3 9 17 6 86.9 79.2 6.0 -3 18 6 115.4 117.2 4.5 3 18 6 124.8 117.2 5.1 -1 19 6 125.8 125.3 3.8 1 19 6 130.5 125.3 5.1 0 0 7 45.6 47.9 3.3 -1 1 7 39.1 29.5 2.8 0 1 7 32.1 25.4 2.2 1 1 7 35.7 29.5 3.5 -2 2 7 37.6 27.0 3.1 1 2 7 30.7 13.9 2.1 2 2 7 34.6 27.0 2.8 -3 3 7 240.4 248.0 1.5 -2 3 7 34.0 19.2 2.1 -1 3 7 39.3 41.2 1.9 0 3 7 28.2 19.3 2.5 1 3 7 36.8 41.2 1.8 2 3 7 28.9 19.2 2.6 3 3 7 248.8 248.0 1.7 -3 4 7 42.5 57.2 2.9 -1 4 7 232.6 242.8 1.1 1 4 7 237.3 242.8 1.2 2 4 7 35.4 27.0 2.7 3 4 7 47.2 57.2 2.5 -5 5 7 166.1 168.4 2.3 -4 5 7 39.1 47.9 2.8 -3 5 7 34.3 27.4 2.6 -1 5 7 53.4 63.0 2.6 1 5 7 56.8 63.0 2.0 4 5 7 47.3 47.9 2.6 5 5 7 182.0 168.4 2.6 -6 6 7 157.3 159.5 2.2 -4 6 7 41.6 47.6 2.6 -3 6 7 33.3 36.9 3.1 -2 6 7 43.0 51.2 2.7 2 6 7 54.7 51.2 2.8 3 6 7 40.3 36.9 2.6 5 6 7 43.6 22.0 3.5 6 6 7 161.3 159.5 3.3 -6 7 7 54.2 61.3 2.3 -4 7 7 32.1 24.6 2.9 -2 7 7 152.9 149.3 1.8 0 7 7 48.5 55.0 3.0 2 7 7 144.7 149.3 1.9 6 7 7 57.5 61.3 2.8 -7 8 7 51.5 50.8 2.8 -6 8 7 46.4 55.6 3.4 -4 8 7 41.8 58.1 2.8 -2 8 7 120.0 120.8 1.8 2 8 7 118.9 120.8 2.0 4 8 7 52.8 58.1 2.7 6 8 7 62.1 55.6 2.5 7 8 7 51.5 50.8 3.7 -9 9 7 96.1 112.2 3.1 -6 9 7 109.5 107.6 2.0 -2 9 7 60.4 63.5 2.5 -1 9 7 49.9 51.6 2.7 0 9 7 46.8 48.3 2.8 1 9 7 43.3 51.6 2.8 2 9 7 54.4 63.5 2.6 3 9 7 43.6 29.8 3.9 6 9 7 120.0 107.6 2.2 9 9 7 112.3 112.2 4.0 -10 10 7 76.4 86.3 5.6 -8 10 7 44.8 36.8 4.4 -5 10 7 112.8 107.3 1.9 -3 10 7 47.1 55.6 2.5 -1 10 7 54.1 52.3 2.7 1 10 7 50.8 52.3 2.7 3 10 7 48.7 55.6 3.3 5 10 7 112.5 107.3 2.6 -7 11 7 50.9 54.0 4.0 -5 11 7 61.5 63.4 3.0 -3 11 7 45.5 64.8 3.3 -1 11 7 96.9 103.6 2.2 1 11 7 102.0 103.6 2.0 5 11 7 46.8 63.4 4.2 7 11 7 59.5 54.0 4.3 -3 12 7 85.9 86.6 2.6 -1 12 7 66.0 72.5 2.8 1 12 7 68.4 72.5 2.6 3 12 7 80.2 86.6 3.5 -8 13 7 99.4 107.7 3.9 -7 13 7 76.6 85.7 5.1 0 13 7 63.6 70.1 4.5 8 13 7 106.0 107.7 4.4 0 15 7 188.4 184.8 3.2 0 0 8 492.8 482.7 2.0 -3 3 8 228.0 226.9 2.0 3 3 8 230.0 226.9 3.0 -1 4 8 227.3 229.4 1.6 1 4 8 228.2 229.4 1.4 -5 5 8 197.0 197.6 3.1 5 5 8 200.6 197.6 3.1 -6 6 8 193.2 196.1 2.0 -5 6 8 50.6 56.2 2.5 5 6 8 54.4 56.2 3.3 6 6 8 202.5 196.1 3.3 -6 7 8 39.4 46.3 3.9 -2 7 8 228.1 225.9 1.6 2 7 8 229.0 225.9 1.7 -2 8 8 217.6 212.9 1.7 2 8 8 219.8 212.9 1.9 6 8 8 49.3 54.6 3.7 -9 9 8 129.1 120.8 5.1 -6 9 8 144.3 141.6 2.1 -5 9 8 54.3 58.7 3.9 -2 9 8 45.5 59.4 3.9 2 9 8 43.5 59.4 4.1 5 9 8 57.8 58.7 4.4 6 9 8 148.5 141.6 2.3 9 9 8 120.0 120.8 4.5 -10 10 8 76.2 95.6 5.8 -9 10 8 59.1 62.8 4.9 -5 10 8 163.0 156.0 2.2 5 10 8 160.0 156.0 2.6 6 10 8 62.4 68.5 4.8 10 10 8 82.3 95.6 8.0 -3 11 8 54.6 59.3 5.0 -1 11 8 157.3 152.3 2.3 1 11 8 157.0 152.3 2.3 -3 12 8 128.2 130.6 3.2 3 12 8 138.6 130.6 4.6 -7 13 8 77.9 95.7 4.8 4 13 8 74.5 60.4 6.3 7 13 8 87.7 95.7 5.4 8 13 8 74.7 76.1 5.0 -8 14 8 70.5 69.7 5.3 -4 14 8 120.0 113.9 4.3 0 14 8 84.5 69.7 4.9 4 14 8 129.4 113.9 3.9 8 14 8 66.4 69.7 5.3 -4 15 8 86.2 81.3 6.2 0 16 8 103.9 106.4 3.9 -3 3 9 168.6 173.1 3.0 3 3 9 169.5 173.1 3.3 -1 4 9 169.6 166.5 1.8 1 4 9 168.4 166.5 2.1 -5 5 9 117.3 131.2 3.8 5 5 9 138.8 131.2 4.5 -6 6 9 111.9 92.6 5.1 6 6 9 109.0 92.6 4.5 -2 7 9 100.1 104.9 2.8 2 7 9 99.7 104.9 2.5 -2 8 9 70.5 91.8 3.7 2 8 9 80.8 91.8 3.3 -9 9 9 86.2 74.0 5.9 -6 9 9 91.2 72.3 4.4 6 9 9 95.1 72.3 4.7 -5 10 9 74.8 72.6 4.3 5 10 9 69.3 72.6 4.8 -1 11 9 76.9 68.8 4.6 1 11 9 80.5 68.8 4.2 3 12 9 68.6 57.2 5.4 0 13 9 66.7 42.0 6.2 0 0 10 97.1 135.1 7.2 -1 2 10 116.3 114.2 3.1 0 2 10 89.3 94.9 4.4 1 2 10 104.0 114.2 4.8 -1 3 10 56.8 75.7 5.5 -3 5 10 114.1 106.8 2.9 -2 5 10 52.7 68.3 5.2 3 5 10 105.6 106.8 3.6 -2 6 10 64.0 73.9 4.3 -1 6 10 62.0 73.0 4.5 0 6 10 127.3 129.0 3.0 1 6 10 55.8 73.0 5.2 2 6 10 70.9 73.9 5.3 -4 7 10 130.4 130.7 2.8 4 7 10 132.5 130.7 3.9 -8 8 10 91.8 89.2 5.1 -6 8 10 58.8 65.2 5.5 -2 8 10 56.5 66.3 4.8 0 8 10 124.6 124.0 2.8 -4 9 10 91.0 90.9 3.7 -3 9 10 65.7 68.6 4.6 -2 9 10 50.9 66.8 5.0 3 9 10 73.8 68.6 6.1 4 9 10 91.4 90.9 6.0 -1 10 10 66.5 74.4 5.1 1 10 10 70.0 74.4 5.3 -3 11 10 75.6 77.7 4.6 -1 11 10 66.8 56.1 3.9 3 11 10 79.4 77.7 4.0 -3 3 11 108.8 106.2 5.9 3 3 11 104.8 106.2 6.7 -1 4 11 104.9 97.8 3.9 1 4 11 98.1 97.8 4.9 -5 5 11 79.6 79.4 5.4 -2 7 11 74.7 64.5 5.9 2 7 11 78.5 64.5 5.9 _vrf_TYPE_054_Ta-tetragonal ; PROBLEM: Alert A _reflns_observed_criterion is not of type char. RESPONSE: Taken into account high values of R(avr) (R(avr)= 0.1449 / 0.1345 / 0.1284 for the 3114F > 1.17\s(F) / 1769F > 3\s(F) / 1398F > 5\s(F) respectively), only the most strong unequal reflections were used for the structure refinement. The number 1398F > 5\s(F) has provided the ratio reflections to parameters > 6. High values of R(avr) are connected with both an out-of-roundness of the crystal and high absorption factor. ; _vrf_DIFMN_02_Ta-tetragonal ; PROBLEM: Alert B The minimum difference density is < -0.1*ZMAX*1.00 RESPONSE: The minimum difference density (-11.39 < -7.3 e/A^3) can be due to Fourier series termination effects. Such minima are distanced ~0.7 - 1 A from the Ta atom positions. ; _vrf_DIFMX_01_Ta-tetragonal ; PROBLEM: Alert A The maximum difference density is > 0.1*ZMAX*2.00 RESPONSE: Unusual high maximum of difference electron density (~20 e/A^3) is interpreted as additional intercalated Ta atom: Ta7 - (x, y, z, q, B) = (0.829, 0.329, 0.247, 0.011(2), 1.0). Including Ta7 in the refinement leads to decrease of the maximum difference density to 14.22 e/A^3, R to 0.0560 and s to 3.61. Checking Fourier synthesis F(cal) does not show additional Ta7 position. The deeper discussion is presented in the text of article. ; _vrf_REFNR_01_Ta-tetragonal ; PROBLEM: Alert B Ratio of reflections to parameters is < 8 for a RESPONSE: The ratio of reflections to parameters is 6.08. The number of reflections could be increased by including the reflections averaged with high value of R(int) > 0.13. This results in lower accuracy of refinement. ; _vrf_PLAT_111_Ta-tetragonal ; PROBLEM: ADDSYM detects (pseudo) centre of symmetry ... 100 Perc Fit RESPONSE: The non-centrosymmetric space group P-421m is uniquely determined according to systematic absence h00: h = 2n. Reflections 00l with l = 1, 7 (I > 5\s(I)) and l = 3, 5, 9 (I > 3\s(I)) contradict the P42/mnm space group which is pseudo symmetry for this structure. ; _vrf_PLAT_112_Ta-tetragonal ; PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem. n RESPONSE: The space group P-421m of this phase is determined according to systematic absence h00: h = 2n. Reflections 00l with l = 1, 7 (I > 5\s(I)) and l = 3, 5, 9 (I > 3\s(I)) contradict n plane. ;