# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2105754 _shelx_title ' P212121 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 114.61 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 7.6531 _cell_length_b 13.2192 _cell_length_c 16.1479 _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 1085.74 1091.66 84.24 o 4 0 0 154.55 143.53 15.98 o 6 0 0 9.34 14.65 4.31 o 8 0 0 2592.46 2620.98 63.12 o 1 1 0 5.00 5.77 0.91 o 2 1 0 5403.57 5029.29 270.49 o 3 1 0 1995.99 2040.62 105.17 o 4 1 0 340.90 358.07 22.51 o 5 1 0 4626.58 4930.08 347.37 o 6 1 0 4084.48 3867.41 196.97 o 8 1 0 2.64 10.18 4.87 o 9 1 0 6.31 8.82 4.70 o 0 2 0 1279.79 1090.29 114.66 o 1 2 0 13135.40 12403.93 767.76 o 2 2 0 3169.33 3028.90 216.73 o 3 2 0 360.32 318.66 20.05 o 4 2 0 33.25 38.23 6.60 o 5 2 0 3058.47 2992.52 161.94 o 6 2 0 94.02 83.58 15.33 o 7 2 0 327.87 359.57 25.65 o 8 2 0 17.62 22.61 7.86 o 9 2 0 6.74 6.18 2.13 o 1 3 0 1867.68 1974.94 70.36 o 2 3 0 2886.57 2616.01 140.18 o 3 3 0 66.93 95.85 12.20 o 4 3 0 2289.52 2225.43 96.21 o 5 3 0 155.04 154.87 15.13 o 6 3 0 380.89 335.76 19.92 o 7 3 0 18.94 24.65 7.22 o 8 3 0 154.19 185.03 11.70 o 9 3 0 51.09 57.94 18.63 o 1 4 0 280.74 265.56 16.71 o 2 4 0 442.05 451.97 25.14 o 3 4 0 2428.97 2445.47 154.50 o 4 4 0 211.18 185.04 16.76 o 5 4 0 772.39 752.60 48.77 o 6 4 0 269.22 260.77 33.00 o 7 4 0 1220.41 1300.57 97.79 o 8 4 0 450.09 464.92 48.61 o 9 4 0 208.21 212.95 21.47 o 1 5 0 0.10 4.61 6.89 o 2 5 0 636.03 595.67 31.63 o 3 5 0 4.61 9.77 1.63 o 4 5 0 1101.42 1010.23 62.16 o 5 5 0 2350.29 2421.78 192.38 o 6 5 0 2219.73 2174.57 179.45 o 7 5 0 33.30 96.09 32.83 o 8 5 0 920.49 1032.15 78.75 o 9 5 0 0.33 4.25 8.35 o 0 6 0 3334.54 3713.46 311.00 o 1 6 0 2340.43 2507.17 74.17 o 2 6 0 240.01 175.36 13.16 o 3 6 0 1077.88 1125.96 67.56 o 4 6 0 778.74 800.59 58.38 o 5 6 0 2107.65 2022.93 138.87 o 6 6 0 33.38 45.61 8.67 o 7 6 0 0.09 7.22 3.65 o 8 6 0 2.20 9.38 4.82 o 9 6 0 237.16 280.82 31.67 o 1 7 0 1910.46 1908.49 73.66 o 2 7 0 872.02 991.00 45.79 o 3 7 0 95.75 73.71 15.12 o 4 7 0 0.74 26.71 11.38 o 5 7 0 36.08 59.28 8.93 o 6 7 0 81.04 116.40 19.28 o 7 7 0 28.64 66.20 27.03 o 8 7 0 33.68 54.49 18.20 o 9 7 0 24.75 27.63 12.14 o 1 8 0 244.08 332.56 30.82 o 2 8 0 9.38 8.04 2.62 o 3 8 0 1325.19 1352.22 90.90 o 4 8 0 144.59 147.61 13.93 o 5 8 0 915.64 1012.35 53.18 o 6 8 0 390.00 404.53 43.64 o 7 8 0 1147.68 1164.70 146.80 o 8 8 0 326.88 377.59 66.66 o 1 9 0 134.09 121.41 9.79 o 2 9 0 481.80 480.56 27.51 o 3 9 0 213.81 168.59 33.83 o 4 9 0 1958.24 2087.18 69.04 o 5 9 0 718.54 748.07 68.28 o 6 9 0 1393.62 1480.83 131.44 o 7 9 0 0.66 10.24 7.64 o 8 9 0 1239.01 1519.01 135.60 o 0 10 0 775.96 904.63 66.75 o 1 10 0 438.00 456.74 24.58 o 2 10 0 1609.24 1597.56 91.71 o 3 10 0 1871.89 1936.63 79.13 o 4 10 0 436.29 496.36 41.24 o 5 10 0 706.90 758.95 33.90 o 6 10 0 70.46 73.38 17.38 o 7 10 0 389.12 431.47 41.17 o 8 10 0 89.46 97.34 28.74 o 1 11 0 3925.44 4072.45 179.26 o 2 11 0 250.46 241.99 19.20 o 3 11 0 186.54 174.48 14.66 o 4 11 0 38.39 37.46 7.34 o 5 11 0 21.76 29.15 6.59 o 6 11 0 31.26 42.23 9.19 o 7 11 0 16.95 27.41 7.36 o 0 12 0 137.65 148.21 53.51 o 1 12 0 570.96 485.95 145.32 o 2 12 0 250.65 267.71 22.04 o 3 12 0 506.32 481.76 26.14 o 4 12 0 37.43 39.95 7.93 o 5 12 0 12.27 24.94 7.75 o 6 12 0 559.08 596.54 46.94 o 7 12 0 360.21 411.11 41.25 o 1 13 0 90.47 85.02 14.53 o 2 13 0 8.68 10.56 3.19 o 3 13 0 123.77 99.61 14.77 o 4 13 0 157.65 173.29 29.19 o 5 13 0 85.42 81.39 18.12 o 6 13 0 145.92 138.44 37.76 o 0 14 0 65.75 66.45 13.19 o 1 14 0 10.75 13.34 3.44 o 2 14 0 2.69 5.52 2.17 o 3 14 0 654.98 751.87 47.24 o 4 14 0 304.36 326.46 41.52 o 5 14 0 7.30 10.68 4.54 o 1 15 0 957.12 1072.17 81.60 o 2 15 0 410.57 391.99 34.61 o 3 15 0 26.23 26.43 6.67 o 4 15 0 150.55 145.08 32.65 o 0 16 0 37.01 33.05 14.04 o 1 16 0 391.10 388.77 38.67 o 2 16 0 126.52 133.30 26.33 o 3 16 0 60.09 85.07 24.58 o 1 17 0 0.38 5.50 3.57 o 2 0 1 23.56 36.00 6.79 o 3 0 1 282.90 273.80 18.24 o 4 0 1 8.42 5.04 0.92 o 5 0 1 1709.02 1732.72 115.54 o 6 0 1 46.10 46.87 6.90 o 7 0 1 1344.12 1410.71 129.97 o 8 0 1 119.68 154.75 40.25 o 9 0 1 20.11 28.50 7.46 o -9 1 1 196.78 224.40 40.34 o -8 1 1 187.79 207.38 16.64 o -7 1 1 3216.48 3779.78 141.74 o -6 1 1 363.40 331.31 29.60 o -5 1 1 1573.54 1517.12 93.77 o -4 1 1 325.18 310.14 20.11 o -3 1 1 1486.32 1337.63 71.13 o -2 1 1 6805.25 6840.02 335.74 o -1 1 1 669.76 534.57 17.93 o 0 1 1 1147.20 -0.16 0.16 o 1 1 1 658.18 591.85 13.51 o 2 1 1 6703.14 7217.49 269.70 o 3 1 1 1516.36 1420.79 92.95 o 4 1 1 329.65 312.43 20.47 o 5 1 1 1591.38 1626.65 80.91 o 6 1 1 379.50 387.47 42.29 o 7 1 1 3149.04 3224.89 227.72 o 8 1 1 191.46 223.22 18.23 o 9 1 1 193.55 203.65 26.81 o -9 2 1 21.54 22.96 5.92 o -8 2 1 521.26 549.52 39.35 o -7 2 1 308.14 316.15 27.34 o -6 2 1 1039.27 1025.72 72.03 o -5 2 1 1293.23 1305.08 77.04 o -4 2 1 1091.14 1226.92 98.94 o -3 2 1 5591.14 6032.18 328.72 o -2 2 1 571.96 521.49 21.55 o -1 2 1 3649.15 3345.03 190.53 o 0 2 1 6308.07 5165.04 356.00 o 1 2 1 3662.13 3660.31 200.64 o 2 2 1 552.72 589.76 28.18 o 3 2 1 5632.43 6327.65 424.84 o 4 2 1 1080.25 1211.11 84.02 o 5 2 1 1268.66 1302.90 98.81 o 6 2 1 1040.90 1030.35 70.57 o 7 2 1 307.20 286.27 34.64 o 8 2 1 526.05 522.58 33.63 o 9 2 1 19.95 12.17 4.41 o -9 3 1 393.20 430.91 39.30 o -8 3 1 252.61 248.03 17.27 o -7 3 1 1315.43 1258.84 87.23 o -6 3 1 721.13 689.38 48.51 o -5 3 1 1041.91 1038.28 63.36 o -4 3 1 2166.44 2101.52 79.95 o -3 3 1 18.57 16.37 3.30 o -2 3 1 5367.83 5150.76 265.37 o -1 3 1 6650.49 6976.56 350.00 o 0 3 1 3066.54 2986.57 64.05 o 1 3 1 6667.33 7196.28 366.83 o 2 3 1 5439.81 5595.04 294.57 o 3 3 1 19.17 12.29 3.71 o 4 3 1 2154.78 2189.20 145.23 o 5 3 1 1032.83 930.74 50.93 o 6 3 1 702.60 700.47 53.46 o 7 3 1 1312.92 1222.94 96.34 o 8 3 1 248.85 225.32 25.77 o 9 3 1 395.25 425.96 36.53 o -9 4 1 126.78 120.72 19.45 o -8 4 1 454.14 446.78 26.82 o -7 4 1 1066.37 1100.57 81.76 o -6 4 1 707.13 705.54 62.85 o -5 4 1 1205.88 1269.76 81.99 o -4 4 1 395.18 347.98 25.36 o -3 4 1 1099.08 1080.75 29.35 o -2 4 1 3086.54 3038.47 134.77 o -1 4 1 5094.78 5328.97 189.22 o 1 4 1 5061.71 5430.08 201.41 o 2 4 1 3151.63 3290.57 142.94 o 3 4 1 1077.68 1178.94 55.98 o 4 4 1 386.63 331.38 26.61 o 5 4 1 1223.35 1220.23 91.63 o 6 4 1 682.83 636.18 47.67 o 7 4 1 1067.09 1145.03 139.05 o 8 4 1 435.71 431.69 50.75 o 9 4 1 124.83 117.35 15.77 o -9 5 1 203.46 219.91 24.43 o -8 5 1 85.28 84.33 13.91 o -7 5 1 3012.38 2914.15 192.11 o -6 5 1 8.06 3.76 4.58 o -5 5 1 2348.92 2331.60 216.99 o -4 5 1 256.63 258.83 17.40 o -3 5 1 548.56 529.57 22.48 o -2 5 1 890.79 761.94 38.40 o -1 5 1 1873.36 1982.14 93.48 o 0 5 1 277.60 343.26 19.04 o 1 5 1 1825.14 2023.25 55.07 o 2 5 1 894.69 870.77 48.99 o 3 5 1 559.22 592.85 39.22 o 4 5 1 259.09 267.80 17.65 o 5 5 1 2339.01 2417.91 279.97 o 6 5 1 7.11 17.32 9.65 o 7 5 1 2970.47 2899.35 292.40 o 8 5 1 78.50 151.90 35.92 o 9 5 1 192.65 232.41 20.98 o -9 6 1 143.63 165.41 20.67 o -8 6 1 256.06 221.70 29.92 o -7 6 1 304.46 301.07 22.51 o -6 6 1 859.16 861.39 74.44 o -5 6 1 294.93 298.56 26.61 o -4 6 1 72.41 68.10 7.50 o -3 6 1 917.26 955.26 51.54 o -2 6 1 1246.78 1164.82 60.74 o -1 6 1 45.15 58.22 7.16 o 0 6 1 350.73 422.36 40.14 o 1 6 1 36.29 34.67 10.85 o 2 6 1 1242.54 1173.58 62.25 o 3 6 1 915.98 935.66 41.71 o 4 6 1 77.98 88.11 7.44 o 5 6 1 278.73 331.54 51.32 o 6 6 1 867.00 854.46 60.32 o 7 6 1 289.58 271.68 28.45 o 8 6 1 265.08 249.32 37.80 o 9 6 1 135.80 147.01 33.92 o -9 7 1 29.26 24.89 8.78 o -8 7 1 648.82 671.51 67.06 o -7 7 1 879.11 914.98 62.80 o -6 7 1 736.92 753.37 62.72 o -5 7 1 1784.45 1839.65 152.00 o -4 7 1 1980.84 2000.40 125.56 o -3 7 1 17.77 22.82 6.52 o -2 7 1 3490.81 3593.22 149.59 o -1 7 1 696.31 655.59 30.29 o 0 7 1 23.37 10.50 30.41 o 1 7 1 700.00 681.26 37.83 o 2 7 1 3509.30 3605.92 167.70 o 3 7 1 21.64 37.91 6.65 o 4 7 1 1975.41 2120.36 161.48 o 5 7 1 1763.74 1601.00 138.24 o 6 7 1 737.01 702.40 51.77 o 7 7 1 862.68 930.04 84.85 o 8 7 1 643.08 651.18 92.98 o 9 7 1 29.07 28.88 6.94 o -8 8 1 200.93 229.36 54.14 o -7 8 1 81.04 119.17 21.36 o -6 8 1 713.59 725.80 49.10 o -5 8 1 1205.69 1245.81 117.14 o -4 8 1 293.40 287.59 23.15 o -3 8 1 1485.22 1417.03 72.22 o -2 8 1 84.86 76.28 8.23 o -1 8 1 3965.91 4482.66 166.78 o 1 8 1 3953.35 4480.53 214.63 o 2 8 1 86.96 90.99 10.88 o 3 8 1 1497.97 1445.53 84.14 o 4 8 1 291.23 293.64 21.70 o 5 8 1 1195.52 1302.21 67.91 o 6 8 1 714.17 710.06 83.80 o 7 8 1 82.80 99.55 24.20 o 8 8 1 198.69 191.56 16.57 o -8 9 1 18.82 36.92 19.59 o -7 9 1 907.40 965.68 88.47 o -6 9 1 267.85 267.30 34.36 o -5 9 1 102.20 114.40 13.70 o -4 9 1 45.07 48.76 12.59 o -3 9 1 576.58 588.83 36.07 o -2 9 1 533.40 547.79 23.95 o -1 9 1 554.92 476.60 24.17 o 0 9 1 2997.26 3041.94 161.14 o 1 9 1 560.10 506.29 21.19 o 2 9 1 511.64 506.48 24.65 o 3 9 1 600.11 614.81 50.01 o 4 9 1 45.61 52.67 10.07 o 5 9 1 95.55 100.96 23.40 o 6 9 1 260.13 276.40 22.19 o 7 9 1 892.34 1088.06 68.00 o 8 9 1 16.16 22.92 6.94 o -8 10 1 109.85 106.13 27.73 o -7 10 1 135.83 159.31 38.08 o -6 10 1 543.62 567.00 36.48 o -5 10 1 26.36 34.17 9.49 o -4 10 1 775.33 793.97 56.40 o -3 10 1 1086.05 1153.04 71.29 o -2 10 1 253.00 239.62 22.39 o -1 10 1 123.44 111.52 7.49 o 0 10 1 8.77 33.76 8.08 o 1 10 1 117.64 116.70 11.64 o 2 10 1 243.17 272.08 21.98 o 3 10 1 1078.48 1063.64 45.14 o 4 10 1 772.91 790.21 40.20 o 5 10 1 31.72 50.69 9.57 o 6 10 1 547.76 558.11 50.72 o 7 10 1 128.45 132.32 29.55 o 8 10 1 115.28 97.99 25.65 o -7 11 1 295.97 337.22 27.99 o -6 11 1 286.66 288.69 27.02 o -5 11 1 1130.21 1202.62 66.81 o -4 11 1 751.68 823.20 41.61 o -3 11 1 354.48 344.53 19.44 o -2 11 1 97.19 104.81 15.91 o -1 11 1 1460.89 1463.45 97.69 o 0 11 1 3.40 8.74 24.92 o 1 11 1 1477.49 1458.57 255.61 o 2 11 1 96.03 99.67 13.71 o 3 11 1 353.56 318.55 19.94 o 4 11 1 759.91 778.17 42.17 o 5 11 1 1103.83 1231.16 55.04 o 6 11 1 295.91 330.71 26.15 o 7 11 1 302.08 295.44 27.34 o -7 12 1 229.48 252.28 37.97 o -6 12 1 294.75 325.22 32.44 o -5 12 1 210.46 216.20 20.19 o -4 12 1 210.02 203.13 23.90 o -3 12 1 347.78 334.33 17.42 o -2 12 1 219.54 210.33 18.21 o -1 12 1 1249.38 1240.29 89.33 o 0 12 1 1930.83 2347.02 92.21 o 1 12 1 1251.75 1322.82 188.16 o 2 12 1 241.38 272.08 15.84 o 3 12 1 341.81 337.02 15.55 o 4 12 1 216.26 235.09 18.09 o 5 12 1 208.16 202.43 24.34 o 6 12 1 291.28 318.08 39.87 o 7 12 1 239.99 271.32 29.89 o -6 13 1 155.33 146.54 34.49 o -5 13 1 208.03 211.75 22.33 o -4 13 1 33.27 27.54 6.32 o -3 13 1 9.25 9.13 2.91 o -2 13 1 139.18 144.32 21.35 o -1 13 1 340.33 338.18 34.30 o 0 13 1 1528.41 1723.55 116.28 o 1 13 1 339.24 319.73 24.56 o 2 13 1 131.67 136.61 10.52 o 3 13 1 7.72 8.30 2.16 o 4 13 1 30.27 28.98 6.49 o 5 13 1 213.07 205.15 21.83 o 6 13 1 145.17 140.53 44.85 o -5 14 1 130.10 130.73 27.92 o -4 14 1 164.54 140.60 29.10 o -3 14 1 273.08 261.07 33.02 o -2 14 1 28.49 30.10 6.50 o -1 14 1 97.07 92.73 15.25 o 0 14 1 18.66 18.89 4.94 o 1 14 1 96.53 97.82 18.05 o 2 14 1 27.74 31.08 8.64 o 3 14 1 275.17 268.38 17.96 o 4 14 1 162.53 139.81 26.61 o 5 14 1 125.24 129.10 30.90 o -4 15 1 182.48 170.67 35.60 o -3 15 1 162.53 153.71 27.46 o -2 15 1 113.09 109.12 19.72 o -1 15 1 319.40 352.22 25.20 o 0 15 1 143.37 149.96 22.53 o 1 15 1 320.18 353.76 39.20 o 2 15 1 120.18 111.31 20.99 o 3 15 1 166.10 166.54 14.46 o 4 15 1 190.38 195.94 44.21 o -3 16 1 42.66 37.91 10.41 o -2 16 1 67.65 62.58 11.57 o -1 16 1 356.04 410.18 43.67 o 0 16 1 183.68 154.06 29.28 o 1 16 1 362.85 371.69 37.52 o 2 16 1 71.07 79.66 19.07 o 3 16 1 41.86 46.44 12.29 o -1 17 1 279.17 269.00 35.39 o 0 17 1 465.48 580.76 63.69 o 1 17 1 282.32 317.35 71.56 o 1 0 2 4957.49 5083.66 245.30 o 2 0 2 6626.71 6427.64 392.21 o 3 0 2 1026.82 1093.62 82.63 o 4 0 2 11.31 34.36 5.77 o 5 0 2 1.41 6.64 2.22 o 6 0 2 49.67 48.10 7.62 o 7 0 2 87.44 101.10 12.68 o 8 0 2 183.55 217.06 17.52 o 9 0 2 667.26 739.31 51.24 o -9 1 2 63.41 63.88 13.22 o -8 1 2 253.33 266.14 30.44 o -7 1 2 313.14 322.97 37.25 o -6 1 2 2892.78 2786.44 153.94 o -5 1 2 957.97 925.91 63.57 o -4 1 2 305.76 322.65 22.81 o -3 1 2 9399.17 9400.02 519.74 o -2 1 2 5890.23 5574.93 292.21 o -1 1 2 508.72 488.54 16.38 o 0 1 2 471.66 169.47 3.81 o 1 1 2 486.83 453.48 28.49 o 2 1 2 5803.57 5936.44 201.07 o 3 1 2 9482.34 10568.02 419.07 o 4 1 2 298.20 321.86 18.70 o 5 1 2 971.56 961.52 50.07 o 6 1 2 2934.05 2978.40 188.37 o 7 1 2 303.76 352.05 42.75 o 8 1 2 261.45 231.04 24.51 o 9 1 2 71.43 79.40 17.45 o -9 2 2 717.10 835.08 78.63 o -8 2 2 854.29 995.88 64.70 o -7 2 2 466.63 488.41 38.12 o -6 2 2 267.93 259.39 25.33 o -5 2 2 599.99 642.14 53.59 o -4 2 2 83.55 57.73 5.73 o -3 2 2 3953.90 4386.95 204.84 o -2 2 2 1534.69 1600.92 66.71 o -1 2 2 2466.72 2273.80 87.04 o 0 2 2 2358.68 2204.13 84.40 o 1 2 2 2479.82 2340.66 113.99 o 2 2 2 1537.97 1672.78 95.16 o 3 2 2 3842.73 4856.65 242.15 o 4 2 2 110.43 87.71 5.96 o 5 2 2 590.23 539.13 54.90 o 6 2 2 272.90 264.73 25.13 o 7 2 2 467.06 441.21 42.75 o 8 2 2 871.63 1014.89 50.40 o 9 2 2 708.49 776.25 62.90 o -9 3 2 138.02 157.13 17.32 o -8 3 2 380.48 424.56 33.34 o -7 3 2 859.21 802.61 60.35 o -6 3 2 1302.22 1389.05 68.52 o -5 3 2 1916.88 2013.77 102.65 o -4 3 2 12.37 14.29 2.03 o -3 3 2 2615.16 2589.44 122.74 o -2 3 2 1180.29 1144.92 61.07 o -1 3 2 549.76 464.03 21.31 o 0 3 2 8090.25 7719.01 266.30 o 1 3 2 584.83 537.97 31.23 o 2 3 2 1153.91 1219.31 54.83 o 3 3 2 2543.69 2980.16 182.01 o 4 3 2 12.37 20.34 5.03 o 5 3 2 1898.01 1831.16 149.56 o 6 3 2 1279.45 1177.58 48.88 o 7 3 2 910.75 862.12 73.31 o 8 3 2 368.60 376.36 30.04 o 9 3 2 129.51 117.16 22.00 o -9 4 2 98.09 112.15 29.88 o -8 4 2 249.56 206.83 18.21 o -7 4 2 16.47 20.70 7.07 o -6 4 2 889.78 889.56 59.20 o -5 4 2 774.92 787.01 44.10 o -4 4 2 315.02 328.70 14.46 o -3 4 2 1018.92 1107.48 64.08 o -2 4 2 2740.17 2631.98 119.39 o -1 4 2 662.74 608.00 27.68 o 0 4 2 6327.17 6870.38 210.05 o 1 4 2 611.28 657.02 35.57 o 2 4 2 2783.10 2913.82 140.42 o 3 4 2 1012.91 1144.51 51.62 o 4 4 2 292.33 313.67 18.10 o 5 4 2 764.67 742.41 56.44 o 6 4 2 894.49 813.01 88.67 o 7 4 2 12.27 15.81 2.96 o 8 4 2 259.33 223.46 22.20 o 9 4 2 97.77 88.72 15.55 o -9 5 2 167.61 167.18 31.62 o -8 5 2 243.46 215.46 18.42 o -7 5 2 578.92 639.56 60.78 o -6 5 2 1846.76 1822.89 99.25 o -5 5 2 551.34 612.55 31.31 o -4 5 2 363.13 375.70 15.88 o -3 5 2 1342.42 1284.69 67.36 o -2 5 2 2688.57 2511.47 137.24 o -1 5 2 1062.83 1108.48 34.30 o 0 5 2 1240.72 1070.87 22.31 o 1 5 2 1057.34 1161.71 43.24 o 2 5 2 2611.98 2485.50 94.26 o 3 5 2 1323.41 1310.73 47.12 o 4 5 2 357.57 380.99 20.98 o 5 5 2 551.65 550.16 51.96 o 6 5 2 1881.29 1791.45 180.58 o 7 5 2 579.76 669.76 65.74 o 8 5 2 241.45 208.27 19.42 o 9 5 2 175.68 192.01 20.65 o -9 6 2 332.28 367.62 34.63 o -8 6 2 437.59 445.82 58.63 o -7 6 2 78.31 78.59 15.71 o -6 6 2 176.61 168.78 16.24 o -5 6 2 1054.66 1129.39 46.85 o -4 6 2 251.22 208.87 12.39 o -3 6 2 1721.09 1693.89 98.34 o -2 6 2 1119.36 1096.15 48.74 o -1 6 2 1438.33 1443.60 38.48 o 0 6 2 1311.14 1184.32 54.49 o 1 6 2 1417.95 1530.24 41.16 o 2 6 2 1119.09 1222.23 66.12 o 3 6 2 1660.20 1763.42 69.37 o 4 6 2 277.17 267.97 14.19 o 5 6 2 1044.97 1038.37 85.56 o 6 6 2 178.01 162.34 15.69 o 7 6 2 74.94 68.92 11.44 o 8 6 2 444.63 440.09 62.05 o 9 6 2 327.58 358.60 31.77 o -9 7 2 62.32 60.81 18.00 o -8 7 2 270.97 334.55 47.31 o -7 7 2 559.17 573.27 55.43 o -6 7 2 338.70 397.60 45.91 o -5 7 2 425.89 429.33 50.67 o -4 7 2 63.69 93.90 11.71 o -3 7 2 2380.25 2281.13 129.98 o -2 7 2 1180.22 1262.41 55.78 o -1 7 2 708.64 746.74 29.34 o 0 7 2 4744.50 4640.92 287.74 o 1 7 2 724.86 792.04 26.72 o 2 7 2 1190.31 1359.98 80.51 o 3 7 2 2329.92 2535.93 118.75 o 4 7 2 66.66 101.79 17.73 o 5 7 2 404.66 376.92 41.89 o 6 7 2 335.68 404.65 50.07 o 7 7 2 585.79 533.81 74.25 o 8 7 2 274.37 312.96 54.69 o 9 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'bi5011HCT-NCTsup3.hkl' _[local]_cod_data_source_block 'HCT-NCT'