data_2241216 _cell_angle_alpha 90.000 _cell_angle_beta 92.423 _cell_angle_gamma 90.000 _cell_length_a 5.8780 _cell_length_b 34.5030 _cell_length_c 8.8120 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.9963 _cod_data_source_file sj5470Isup2.hkl _cod_data_source_block I _shelx_title ' IN_p21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -34 0 27.79 45.69 69.35 o 1 -33 0 157.60 31.38 48.48 o 0 -32 0 24.11 203.91 150.09 o 1 -32 0 1.67 20.01 89.83 o 2 -32 0 23.71 -12.93 48.30 o 1 -31 0 165.70 50.38 80.96 o 2 -31 0 55.23 80.91 51.18 o 0 -30 0 36.36 170.06 118.99 o 1 -30 0 70.42 104.41 71.61 o 2 -30 0 38.85 98.68 79.42 o 1 -29 0 10.13 -24.27 84.95 o 2 -29 0 24.70 15.54 72.23 o 3 -29 0 14.15 -25.58 45.12 o 0 -28 0 25.27 -80.13 110.47 o 1 -28 0 41.13 45.89 80.03 o 2 -28 0 9.85 -24.73 63.44 o 3 -28 0 56.51 34.57 67.55 o 1 -27 0 2.25 -57.30 83.84 o 2 -27 0 261.52 254.33 85.41 o 3 -27 0 157.33 166.97 79.03 o 0 -26 0 404.11 468.14 152.77 o 1 -26 0 84.73 65.31 89.79 o 2 -26 0 14.75 14.38 76.77 o 3 -26 0 150.57 126.35 83.83 o 1 -25 0 203.85 127.91 89.50 o 2 -25 0 86.60 42.03 75.51 o 3 -25 0 5.48 -7.90 53.95 o 4 -25 0 106.67 76.66 50.24 o 0 -24 0 42.01 120.51 118.84 o 1 -24 0 44.59 61.25 85.16 o 2 -24 0 63.93 66.34 74.74 o 3 -24 0 177.02 123.52 84.35 o 4 -24 0 102.12 104.72 52.06 o 1 -23 0 125.34 224.15 86.74 o 2 -23 0 616.03 499.79 123.19 o 3 -23 0 8.78 54.50 67.47 o 4 -23 0 3.76 60.24 60.84 o 0 -22 0 316.71 180.41 106.87 o 1 -22 0 124.29 123.37 78.85 o 2 -22 0 112.46 32.74 73.06 o 3 -22 0 344.18 199.61 148.72 o 4 -22 0 6.39 18.58 68.56 o 1 -21 0 41.88 55.81 70.00 o 2 -21 0 220.14 255.58 109.16 o 3 -21 0 67.18 101.01 64.99 o 4 -21 0 37.93 51.83 65.08 o 0 -20 0 1404.92 2095.17 502.90 o 1 -20 0 146.56 79.56 70.63 o 2 -20 0 323.26 355.45 114.44 o 3 -20 0 78.62 38.41 65.76 o 4 -20 0 378.27 151.29 88.08 o 1 -19 0 951.89 944.86 138.87 o 2 -19 0 55.85 75.72 63.29 o 3 -19 0 653.16 553.10 227.71 o 4 -19 0 74.46 42.52 60.88 o 0 -18 0 293.25 215.56 115.99 o 1 -18 0 509.47 337.04 80.28 o 2 -18 0 426.37 354.26 111.02 o 3 -18 0 26.39 16.41 62.50 o 4 -18 0 18.76 -12.35 56.56 o 1 -17 0 41.71 12.38 64.80 o 2 -17 0 753.34 767.49 138.02 o 3 -17 0 20.46 29.55 60.03 o 4 -17 0 88.42 81.28 77.25 o 5 -17 0 45.81 39.73 35.85 o 0 -16 0 451.18 550.72 156.01 o 1 -16 0 105.44 128.06 58.23 o 2 -16 0 739.67 607.89 200.43 o 3 -16 0 123.75 123.66 68.04 o 4 -16 0 24.88 86.92 49.36 o 5 -16 0 99.65 12.68 72.26 o 1 -15 0 140.53 77.53 51.69 o 2 -15 0 219.69 174.48 56.27 o 3 -15 0 65.63 67.68 51.51 o 4 -15 0 306.74 77.42 110.41 o 5 -15 0 93.02 15.14 109.11 o 0 -14 0 10601.31 11920.82 2696.66 o 1 -14 0 1905.75 1963.83 247.75 o 2 -14 0 194.72 162.00 59.46 o 3 -14 0 15.30 23.41 47.55 o 4 -14 0 21.81 51.38 47.89 o 5 -14 0 345.69 244.20 133.31 o 1 -13 0 1641.11 1332.31 173.34 o 2 -13 0 310.26 309.93 74.56 o 3 -13 0 47.80 63.07 45.05 o 4 -13 0 225.60 225.34 86.61 o 5 -13 0 88.66 61.79 113.63 o 0 -12 0 3008.14 4200.43 1033.79 o 1 -12 0 2704.39 2622.18 323.44 o 2 -12 0 128.54 136.60 45.89 o 3 -12 0 4.68 -39.80 39.93 o 4 -12 0 32.25 49.81 40.00 o 5 -12 0 68.76 92.95 112.01 o 1 -11 0 4678.59 4856.38 587.01 o 2 -11 0 443.91 288.01 74.29 o 3 -11 0 12.36 27.79 39.31 o 4 -11 0 49.22 34.25 37.70 o 5 -11 0 23.70 8.26 104.05 o 0 -10 0 12785.51 18688.29 3461.93 o 1 -10 0 1011.81 1239.55 161.59 o 2 -10 0 749.15 560.10 128.92 o 3 -10 0 695.39 414.75 154.23 o 4 -10 0 189.04 144.29 40.29 o 5 -10 0 328.41 169.87 96.62 o 1 -9 0 547.40 756.10 107.15 o 2 -9 0 119.32 189.33 40.31 o 3 -9 0 580.23 697.80 142.46 o 4 -9 0 61.48 -7.08 147.40 o 5 -9 0 70.38 -19.38 79.14 o 0 -8 0 12238.66 15370.27 2613.28 o 1 -8 0 2490.43 2437.88 355.24 o 2 -8 0 397.83 643.42 118.54 o 3 -8 0 393.32 429.46 100.84 o 4 -8 0 179.63 114.67 80.36 o 5 -8 0 185.91 197.55 88.89 o 1 -7 0 4676.41 4806.83 731.77 o 2 -7 0 2781.05 2612.80 516.77 o 3 -7 0 321.69 366.87 55.64 o 4 -7 0 368.51 272.24 88.71 o 5 -7 0 132.48 105.21 90.94 o 0 -6 0 1266.97 2745.41 477.38 o 1 -6 0 11141.26 12998.09 2845.76 o 2 -6 0 679.09 727.40 126.82 o 3 -6 0 1076.96 961.58 133.21 o 4 -6 0 424.59 256.58 86.45 o 5 -6 0 170.68 159.31 100.54 o 1 -5 0 7771.93 8643.17 1998.09 o 2 -5 0 661.72 579.75 165.07 o 3 -5 0 970.74 707.18 126.76 o 4 -5 0 689.52 765.96 166.93 o 5 -5 0 143.60 199.92 101.13 o 0 -4 0 391.82 280.31 238.39 o 1 -4 0 588.98 987.10 143.99 o 2 -4 0 1489.79 1240.56 362.74 o 3 -4 0 356.23 224.63 129.94 o 4 -4 0 817.99 779.88 167.20 o 5 -4 0 103.61 120.88 82.81 o 1 -3 0 1714.81 2817.16 424.34 o 2 -3 0 1653.67 1614.78 250.31 o 3 -3 0 224.19 202.98 72.58 o 4 -3 0 721.84 944.78 202.40 o 5 -3 0 89.66 147.58 78.44 o 1 -2 0 2141.54 1797.10 453.86 o 2 -2 0 1632.65 1001.44 291.53 o 3 -2 0 200.91 152.22 42.25 o 4 -2 0 1349.07 1524.01 293.44 o 5 -2 0 34.26 97.31 60.39 o 2 -1 0 3693.51 3070.10 436.04 o 3 -1 0 215.49 220.09 36.64 o 4 -1 0 1334.61 1500.56 293.58 o 1 0 0 1643.71 1705.25 203.84 o 2 0 0 207.95 152.91 49.48 o 3 0 0 163.17 208.26 72.06 o 4 0 0 3396.05 3909.97 472.33 o 1 1 0 737.93 1126.09 223.03 o 2 1 0 3690.25 2827.12 482.98 o 3 1 0 215.78 209.29 51.10 o 4 1 0 1334.56 1535.19 190.95 o 1 2 0 2137.32 1596.00 520.54 o 2 2 0 1632.89 1309.07 216.73 o 3 2 0 201.75 187.12 65.26 o 4 2 0 1347.42 1298.29 222.50 o 1 3 0 1713.05 2520.72 617.12 o 2 3 0 1651.45 1338.35 338.53 o 3 3 0 224.69 234.40 46.49 o 4 3 0 722.83 689.00 222.28 o 5 3 0 89.65 97.29 35.18 o 0 4 0 392.45 336.14 225.00 o 1 4 0 587.72 1098.83 136.14 o 2 4 0 1490.15 1225.68 362.54 o 3 4 0 356.41 355.57 53.34 o 4 4 0 818.76 824.16 144.75 o 5 4 0 103.64 128.78 30.47 o 1 5 0 7757.31 9628.85 2406.25 o 2 5 0 660.66 639.77 161.22 o 3 5 0 968.62 1036.33 127.86 o 4 5 0 688.32 601.10 274.93 o 5 5 0 143.32 142.05 33.17 o 0 6 0 1267.34 2817.95 486.30 o 1 6 0 11147.78 11472.92 1768.68 o 2 6 0 679.72 672.34 171.72 o 3 6 0 1079.72 1205.35 147.36 o 4 6 0 423.97 407.72 80.32 o 5 6 0 170.72 202.36 44.04 o 1 7 0 4683.27 4726.75 570.20 o 2 7 0 2777.15 2769.16 761.75 o 3 7 0 321.80 366.09 69.64 o 4 7 0 368.27 299.75 154.47 o 5 7 0 132.39 101.04 31.24 o 0 8 0 12238.48 16002.05 2731.73 o 1 8 0 2488.94 2774.80 347.13 o 2 8 0 397.97 673.84 191.27 o 3 8 0 393.03 437.08 97.84 o 4 8 0 179.60 148.78 101.63 o 5 8 0 186.44 200.66 46.44 o 1 9 0 545.78 780.10 118.88 o 2 9 0 118.97 152.11 43.62 o 3 9 0 580.47 761.78 171.83 o 4 9 0 61.51 60.23 15.73 o 5 9 0 70.35 125.84 38.26 o 0 10 0 12787.96 20214.40 3451.81 o 1 10 0 1011.74 1324.91 187.18 o 2 10 0 750.83 690.46 172.91 o 3 10 0 696.92 512.39 154.55 o 4 10 0 188.86 208.68 53.74 o 5 10 0 328.09 449.51 90.54 o 1 11 0 4678.72 5100.11 629.19 o 2 11 0 444.87 432.13 134.88 o 3 11 0 12.07 32.34 27.62 o 4 11 0 49.22 45.10 33.72 o 5 11 0 23.58 25.45 46.86 o 0 12 0 3010.01 4197.74 745.62 o 1 12 0 2706.07 2975.33 385.64 o 2 12 0 129.49 213.69 78.06 o 3 12 0 4.79 22.79 22.93 o 4 12 0 32.25 88.76 38.64 o 5 12 0 68.92 118.56 40.88 o 1 13 0 1639.44 1572.37 231.18 o 2 13 0 310.68 372.49 111.22 o 3 13 0 47.63 126.73 52.36 o 4 13 0 226.14 206.07 149.78 o 5 13 0 88.57 119.42 41.77 o 0 14 0 10607.00 12075.73 2051.70 o 1 14 0 1907.02 2292.32 310.77 o 2 14 0 195.22 242.78 72.14 o 3 14 0 15.20 68.72 33.16 o 4 14 0 21.83 32.68 26.03 o 5 14 0 345.16 471.73 92.27 o 1 15 0 140.37 166.15 58.00 o 2 15 0 218.53 206.66 66.60 o 3 15 0 65.89 118.13 59.80 o 4 15 0 306.37 356.55 125.00 o 5 15 0 93.11 114.11 33.97 o 0 16 0 450.02 625.73 161.83 o 1 16 0 105.79 132.72 53.47 o 2 16 0 738.98 825.10 217.16 o 3 16 0 124.23 119.23 50.93 o 4 16 0 24.94 57.01 30.51 o 5 16 0 99.54 84.16 25.65 o 1 17 0 41.76 92.50 64.92 o 2 17 0 754.51 1030.73 273.50 o 3 17 0 20.69 33.62 42.27 o 4 17 0 88.54 132.89 72.49 o 5 17 0 45.90 67.36 30.07 o 0 18 0 293.53 362.11 131.18 o 1 18 0 509.80 636.42 126.57 o 2 18 0 426.72 715.58 148.69 o 3 18 0 26.43 41.35 43.97 o 4 18 0 18.71 103.79 42.38 o 1 19 0 950.25 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