data_2239428 _cell_angle_alpha 90.000 _cell_angle_beta 97.781 _cell_angle_gamma 90.000 _cell_length_a 20.1565 _cell_length_b 6.1651 _cell_length_c 20.3250 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8291 _[local]_cod_data_source_file sj5389Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' test2_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 272.14 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 1692.39 1654.21 29.02 o 4 0 0 7.95 22.93 5.39 o 6 0 0 68.00 136.50 7.60 o 8 0 0 12830.46 13823.38 246.10 o 10 0 0 10991.63 10866.74 282.81 o 12 0 0 973.82 1003.77 45.34 o 14 0 0 6.59 9.07 21.58 o 16 0 0 121.79 71.23 26.27 o 18 0 0 65.70 38.21 25.29 o 20 0 0 567.49 513.71 109.43 o 22 0 0 248.76 302.10 34.32 o 1 1 0 113.69 332.47 6.98 o 2 1 0 1803.07 1574.53 23.53 o 3 1 0 34.95 44.98 5.00 o 4 1 0 5613.67 5279.16 79.06 o 5 1 0 8074.24 7749.93 113.16 o 6 1 0 1246.90 1252.75 21.12 o 7 1 0 757.69 687.80 13.27 o 8 1 0 87.17 85.39 7.63 o 9 1 0 510.52 532.03 14.58 o 10 1 0 4902.23 4827.42 77.46 o 11 1 0 87.02 155.78 19.34 o 12 1 0 731.19 708.97 26.28 o 13 1 0 90.68 83.49 18.33 o 14 1 0 3.81 6.78 15.13 o 15 1 0 2.05 -4.32 16.18 o 16 1 0 330.62 339.17 32.84 o 17 1 0 32.88 12.15 18.52 o 18 1 0 635.39 644.88 33.64 o 19 1 0 88.03 57.46 21.15 o 20 1 0 32.61 35.61 20.37 o 21 1 0 789.71 883.26 34.73 o 22 1 0 171.37 129.75 22.13 o 23 1 0 136.08 87.96 28.06 o 0 2 0 606.22 627.79 22.25 o 1 2 0 4387.43 4470.44 61.63 o 2 2 0 1065.25 899.38 17.50 o 3 2 0 3799.59 3730.93 52.55 o 4 2 0 1061.90 1029.61 18.24 o 5 2 0 76.15 116.73 9.32 o 6 2 0 696.19 806.73 19.26 o 7 2 0 56.96 54.86 8.93 o 8 2 0 87.29 101.65 10.36 o 9 2 0 1433.94 1469.34 26.82 o 10 2 0 575.11 622.26 17.64 o 11 2 0 697.90 716.85 20.83 o 12 2 0 507.91 434.57 22.43 o 13 2 0 1038.25 1038.07 30.93 o 14 2 0 2.68 11.00 16.21 o 15 2 0 1600.18 1630.98 47.39 o 16 2 0 37.17 32.43 18.54 o 17 2 0 13.88 23.88 19.38 o 18 2 0 84.06 82.95 24.53 o 19 2 0 148.48 110.72 25.93 o 20 2 0 327.22 346.40 33.36 o 21 2 0 20.71 28.21 18.33 o 22 2 0 20.56 11.48 17.86 o 23 2 0 284.76 406.80 37.67 o 1 3 0 150.43 205.30 13.84 o 2 3 0 5.04 14.02 10.62 o 3 3 0 857.67 856.33 22.15 o 4 3 0 2719.45 2984.22 49.75 o 5 3 0 747.91 879.79 25.62 o 6 3 0 3976.76 4009.38 71.86 o 7 3 0 38.37 60.27 21.97 o 8 3 0 8.77 -0.37 12.88 o 9 3 0 34.17 31.41 12.66 o 10 3 0 0.38 9.26 13.82 o 11 3 0 1008.53 999.62 34.17 o 12 3 0 939.40 963.24 32.61 o 13 3 0 463.95 469.82 28.14 o 14 3 0 200.00 187.92 34.58 o 15 3 0 467.06 473.31 44.34 o 16 3 0 309.65 314.45 39.60 o 17 3 0 314.63 291.44 47.69 o 18 3 0 203.19 174.57 44.33 o 19 3 0 4.09 -0.97 21.62 o 20 3 0 112.77 115.35 24.98 o 21 3 0 39.49 23.15 20.84 o 22 3 0 351.89 354.70 32.42 o 0 4 0 1.96 62.92 42.23 o 1 4 0 874.91 839.71 29.01 o 2 4 0 429.89 444.04 24.16 o 3 4 0 5.39 17.19 15.44 o 4 4 0 14.02 22.62 15.62 o 5 4 0 3.59 23.88 16.92 o 6 4 0 2.93 20.50 18.40 o 7 4 0 0.01 27.35 17.47 o 8 4 0 99.02 111.62 18.65 o 9 4 0 63.69 49.71 20.14 o 10 4 0 20.36 16.47 17.98 o 11 4 0 211.38 217.24 34.48 o 12 4 0 109.92 110.59 34.58 o 13 4 0 2471.52 2554.80 58.24 o 14 4 0 31.33 33.88 21.69 o 15 4 0 683.48 672.50 38.36 o 16 4 0 253.40 312.87 42.86 o 17 4 0 94.91 69.73 22.95 o 18 4 0 84.50 43.03 19.99 o 19 4 0 72.31 71.00 19.33 o 20 4 0 2.31 2.98 18.16 o 1 5 0 802.38 856.83 36.18 o 2 5 0 678.88 661.18 32.20 o 3 5 0 31.26 16.77 19.32 o 4 5 0 97.98 86.62 21.42 o 5 5 0 1298.64 1400.69 50.35 o 6 5 0 597.30 492.94 39.16 o 7 5 0 205.82 226.27 28.94 o 8 5 0 297.47 324.85 31.73 o 9 5 0 207.11 178.77 23.04 o 10 5 0 1.91 14.37 20.35 o 11 5 0 829.19 848.35 47.04 o 12 5 0 179.67 228.71 43.94 o 13 5 0 151.25 176.62 37.30 o 14 5 0 42.25 34.14 21.40 o 15 5 0 438.83 348.21 52.01 o 16 5 0 45.26 80.84 22.74 o 17 5 0 52.25 116.45 81.47 o 0 6 0 324.96 378.23 56.63 o 1 6 0 19.42 53.59 18.98 o 2 6 0 1646.67 1709.99 50.14 o 3 6 0 254.52 221.29 26.86 o 4 6 0 224.03 250.76 32.22 o 5 6 0 21.98 24.75 32.80 o 6 6 0 52.13 58.53 28.77 o 7 6 0 128.70 133.43 25.41 o 8 6 0 102.69 70.49 22.16 o 9 6 0 4.47 32.54 22.41 o 10 6 0 122.79 122.32 34.97 o 11 6 0 101.33 53.31 21.69 o 12 6 0 54.84 21.57 22.73 o 13 6 0 106.72 102.89 60.27 o 14 6 0 0.11 409.06 84.36 o 1 7 0 253.16 235.01 38.52 o 2 7 0 0.10 -9.76 21.72 o 3 7 0 59.71 9.48 39.60 o 4 7 0 0.65 -12.79 30.03 o 5 7 0 0.01 -18.91 18.91 o 6 7 0 109.11 43.81 20.11 o 7 7 0 79.53 45.93 24.35 o 8 7 0 146.03 109.13 31.94 o -23 0 1 141.11 233.06 45.98 o -21 0 1 1266.56 1207.77 73.78 o -19 0 1 45.05 44.96 23.96 o -17 0 1 1144.42 1180.71 53.23 o -15 0 1 116.26 126.84 25.07 o -13 0 1 88.75 69.63 28.61 o -11 0 1 7343.59 7990.40 192.82 o -9 0 1 120.51 160.97 15.43 o -7 0 1 32328.56 31981.79 469.52 o -5 0 1 218.01 416.71 11.06 o -3 0 1 375.79 251.17 9.30 o -1 0 1 6802.86 6752.89 105.17 o 3 0 1 4.67 -2.22 2.22 o 5 0 1 74061.39 76969.02 1770.17 o 7 0 1 1784.29 1847.52 44.13 o 9 0 1 11417.40 12178.97 242.84 o 11 0 1 41.18 70.27 15.60 o 13 0 1 983.59 1025.57 51.06 o 15 0 1 109.11 70.01 25.51 o 17 0 1 8.49 13.07 22.96 o 19 0 1 14.28 42.02 27.98 o 21 0 1 131.49 92.76 23.98 o 23 0 1 4.09 108.23 63.67 o -23 1 1 79.26 42.22 17.85 o -22 1 1 50.91 94.39 22.62 o -21 1 1 177.07 156.88 33.10 o -20 1 1 98.64 78.86 21.00 o -19 1 1 6.25 32.32 19.90 o -18 1 1 12.04 -8.10 17.74 o -17 1 1 331.01 333.85 28.40 o -16 1 1 3.01 1.33 17.74 o -15 1 1 886.47 896.29 32.12 o -14 1 1 6.73 -14.36 14.36 o -13 1 1 1606.52 1698.72 34.27 o -12 1 1 731.37 721.55 22.49 o -11 1 1 1930.39 1885.60 33.23 o -10 1 1 132.17 190.00 14.61 o -9 1 1 1779.44 1652.96 27.82 o -8 1 1 0.00 -2.66 6.26 o -7 1 1 1203.34 1145.74 19.13 o -6 1 1 1875.68 1800.73 37.56 o -5 1 1 1114.61 1045.19 20.75 o -4 1 1 713.27 684.86 12.95 o -3 1 1 161.79 121.81 6.92 o -2 1 1 6107.11 5594.73 78.15 o -1 1 1 18339.79 18375.03 251.40 o 0 1 1 24994.26 24304.30 331.56 o 1 1 1 6607.32 6371.92 88.35 o 2 1 1 371.98 337.90 13.44 o 3 1 1 3072.26 2898.98 41.47 o 4 1 1 1445.78 1498.88 22.89 o 5 1 1 2432.37 2495.45 34.87 o 6 1 1 13122.25 12473.33 150.57 o 7 1 1 2575.97 2514.32 31.83 o 8 1 1 2.57 8.09 7.29 o 9 1 1 151.53 147.36 11.05 o 10 1 1 44.93 37.44 8.55 o 11 1 1 455.42 424.95 17.01 o 12 1 1 0.01 -4.39 12.72 o 13 1 1 266.19 272.59 21.14 o 14 1 1 0.51 1.14 16.81 o 15 1 1 1697.03 1708.43 51.55 o 16 1 1 2.37 45.32 23.18 o 17 1 1 45.43 31.58 20.42 o 18 1 1 250.57 190.86 22.05 o 19 1 1 149.88 106.38 35.28 o 20 1 1 332.07 301.05 28.62 o 21 1 1 207.50 201.11 43.54 o 22 1 1 152.88 96.71 22.72 o 23 1 1 186.29 272.65 39.58 o -23 2 1 272.03 382.62 50.04 o -22 2 1 8.26 10.19 18.05 o -21 2 1 267.68 295.02 34.28 o -20 2 1 112.85 78.80 25.15 o -19 2 1 85.30 77.96 24.78 o -18 2 1 325.90 282.77 31.92 o -17 2 1 171.98 195.71 28.95 o -16 2 1 1111.93 1185.09 38.32 o -15 2 1 2195.23 2053.99 52.03 o -14 2 1 409.75 395.60 27.66 o -13 2 1 228.25 228.05 20.30 o -12 2 1 354.61 423.63 21.27 o -11 2 1 854.01 901.63 22.13 o -10 2 1 418.68 355.09 17.67 o -9 2 1 320.42 397.60 17.04 o -8 2 1 549.62 589.15 16.48 o -7 2 1 112.94 126.24 11.51 o -6 2 1 3116.52 3053.18 41.33 o -5 2 1 2160.88 2147.63 31.07 o -4 2 1 4932.46 4822.39 60.77 o -3 2 1 595.26 656.30 15.40 o -2 2 1 8147.10 8331.12 117.79 o -1 2 1 511.53 495.98 15.11 o 0 2 1 27.19 87.00 7.19 o 1 2 1 257.85 283.59 10.48 o 2 2 1 1410.41 1314.96 22.31 o 3 2 1 2824.72 2760.68 40.33 o 4 2 1 8.17 16.97 6.92 o 5 2 1 657.81 642.39 17.11 o 6 2 1 118.06 165.74 11.29 o 7 2 1 181.68 164.67 12.11 o 8 2 1 1834.52 1883.68 29.39 o 9 2 1 23.49 23.93 8.91 o 10 2 1 284.42 318.94 15.63 o 11 2 1 2117.07 2122.45 33.35 o 12 2 1 9.16 -5.98 13.96 o 13 2 1 554.15 597.45 27.72 o 14 2 1 638.88 684.42 30.70 o 15 2 1 26.04 18.35 23.67 o 16 2 1 15.63 10.71 19.02 o 17 2 1 580.68 650.53 41.18 o 18 2 1 14.64 -15.46 19.42 o 19 2 1 48.17 13.06 21.08 o 20 2 1 142.30 91.80 18.95 o 21 2 1 147.84 169.90 25.85 o 22 2 1 153.06 152.03 29.64 o 23 2 1 55.93 21.39 18.27 o -22 3 1 7.71 2.80 18.84 o -21 3 1 51.00 40.10 17.36 o -20 3 1 1.79 -2.61 18.05 o -19 3 1 57.27 59.10 19.77 o -18 3 1 63.51 69.80 27.54 o -17 3 1 491.14 456.70 46.74 o -16 3 1 1078.30 961.27 52.52 o -15 3 1 211.71 247.87 41.34 o -14 3 1 3.36 20.21 18.78 o -13 3 1 556.64 550.66 32.33 o -12 3 1 1402.48 1320.19 35.62 o -11 3 1 277.91 299.95 27.62 o -10 3 1 90.34 109.29 17.30 o -9 3 1 3.05 12.21 13.76 o -8 3 1 697.29 758.40 31.51 o -7 3 1 30.38 62.29 13.47 o -6 3 1 84.56 96.73 24.06 o -5 3 1 1.29 -3.72 13.26 o -4 3 1 1000.28 1117.69 26.31 o -3 3 1 1075.14 1133.49 27.48 o -2 3 1 32.28 44.01 10.55 o -1 3 1 1825.62 1942.36 50.18 o 0 3 1 779.81 896.26 21.59 o 1 3 1 452.31 470.44 18.05 o 2 3 1 795.75 810.63 20.75 o 3 3 1 38.18 71.94 13.55 o 4 3 1 1177.59 1235.16 27.95 o 5 3 1 1956.38 2063.54 39.03 o 6 3 1 884.27 951.63 29.19 o 7 3 1 186.89 203.80 18.95 o 8 3 1 766.31 749.44 26.20 o 9 3 1 108.87 116.15 14.22 o 10 3 1 367.57 369.29 21.50 o 11 3 1 70.05 70.66 17.12 o 12 3 1 65.67 97.23 20.66 o 13 3 1 460.38 480.17 32.46 o 14 3 1 120.84 99.81 21.43 o 15 3 1 366.47 325.21 29.48 o 16 3 1 207.47 228.09 35.86 o 17 3 1 0.76 -21.79 21.79 o 18 3 1 174.99 145.66 34.30 o 19 3 1 842.12 843.34 44.25 o 20 3 1 96.33 89.05 32.86 o 21 3 1 28.86 2.73 19.27 o -20 4 1 0.11 6.87 19.11 o -19 4 1 5.65 10.91 22.22 o -18 4 1 14.09 42.59 19.49 o -17 4 1 4.27 4.82 23.05 o -16 4 1 2.10 3.50 20.17 o -15 4 1 155.05 158.56 29.92 o -14 4 1 343.22 354.51 32.03 o -13 4 1 395.40 344.27 30.63 o -12 4 1 286.82 311.04 34.66 o -11 4 1 306.62 286.23 25.92 o -10 4 1 424.66 458.89 28.29 o -9 4 1 65.33 46.50 20.44 o -8 4 1 144.95 132.95 18.46 o -7 4 1 37.97 62.07 18.32 o -6 4 1 61.25 106.68 17.29 o -5 4 1 370.11 415.32 23.95 o -4 4 1 763.85 875.44 28.76 o -3 4 1 11.12 51.16 14.83 o -2 4 1 12.44 20.97 14.49 o -1 4 1 1277.19 1284.96 30.54 o 0 4 1 111.47 138.56 17.48 o 1 4 1 103.42 146.39 18.44 o 2 4 1 432.20 475.26 27.65 o 3 4 1 175.12 239.01 22.47 o 4 4 1 4.17 5.01 15.70 o 5 4 1 44.40 92.60 16.47 o 6 4 1 853.70 789.42 33.01 o 7 4 1 83.92 97.59 23.43 o 8 4 1 105.42 102.75 17.26 o 9 4 1 111.35 165.31 20.18 o 10 4 1 25.77 9.92 17.31 o 11 4 1 8.40 15.96 18.29 o 12 4 1 773.56 812.04 37.61 o 13 4 1 304.28 356.08 30.37 o 14 4 1 18.95 14.38 19.83 o 15 4 1 77.15 40.42 24.74 o 16 4 1 127.55 117.18 29.21 o 17 4 1 8.59 2.67 22.23 o 18 4 1 43.82 10.14 21.75 o 19 4 1 32.42 37.39 18.78 o 20 4 1 131.80 16.55 41.38 o -17 5 1 262.70 354.61 54.10 o -16 5 1 48.00 37.44 25.26 o -15 5 1 129.00 111.91 21.62 o -14 5 1 193.83 200.67 26.76 o -13 5 1 692.77 749.48 48.35 o -12 5 1 839.69 936.28 49.17 o -11 5 1 318.73 322.47 40.61 o -10 5 1 142.83 90.85 22.39 o -9 5 1 68.35 78.56 21.01 o -8 5 1 20.42 36.21 21.28 o -7 5 1 893.20 842.73 51.00 o -6 5 1 2.35 30.37 22.47 o -5 5 1 4.45 21.80 20.54 o -4 5 1 482.01 474.33 36.36 o -3 5 1 19.56 15.69 19.69 o -2 5 1 4231.55 4188.42 70.13 o -1 5 1 1261.59 1199.22 37.34 o 0 5 1 3609.00 3559.81 71.29 o 1 5 1 1077.36 1036.67 35.36 o 2 5 1 17.17 12.46 17.55 o 3 5 1 4200.20 4115.75 72.26 o 4 5 1 143.49 128.72 20.26 o 5 5 1 209.17 210.77 27.67 o 6 5 1 110.35 121.60 26.16 o 7 5 1 463.47 485.62 36.60 o 8 5 1 1244.96 1244.72 38.96 o 9 5 1 1255.90 1212.87 38.39 o 10 5 1 29.64 35.69 23.00 o 11 5 1 28.33 83.26 34.95 o 12 5 1 93.09 67.37 32.88 o 13 5 1 102.86 95.85 23.59 o 14 5 1 407.12 470.75 42.48 o 15 5 1 43.08 48.50 22.11 o 16 5 1 66.88 48.78 35.28 o 17 5 1 2.18 28.02 22.48 o -14 6 1 793.73 670.09 70.83 o -13 6 1 166.69 396.99 110.22 o -12 6 1 115.95 128.27 63.28 o -11 6 1 81.87 62.87 24.03 o -10 6 1 7.36 43.42 20.65 o -9 6 1 277.69 327.86 36.67 o -8 6 1 21.62 67.61 35.83 o -7 6 1 71.50 62.75 21.04 o -6 6 1 69.41 59.88 35.08 o -5 6 1 112.24 73.32 23.49 o -4 6 1 165.52 161.45 24.18 o -3 6 1 683.65 721.66 39.45 o -2 6 1 132.92 102.23 19.79 o -1 6 1 156.05 145.15 31.25 o 0 6 1 559.88 554.08 36.19 o 1 6 1 113.97 127.56 24.29 o 2 6 1 9.47 50.73 21.88 o 3 6 1 512.77 504.70 40.48 o 4 6 1 577.16 635.92 37.14 o 5 6 1 298.09 338.33 36.36 o 6 6 1 139.36 179.04 42.73 o 7 6 1 92.93 62.82 24.51 o 8 6 1 1476.63 1431.37 41.42 o 9 6 1 36.96 31.49 19.51 o 10 6 1 52.85 33.32 25.91 o 11 6 1 44.72 126.95 62.03 o 12 6 1 5.34 15.49 30.20 o 13 6 1 313.36 359.93 46.38 o 14 6 1 33.29 77.61 26.62 o -8 7 1 141.33 152.64 42.37 o -7 7 1 316.23 357.96 42.06 o -6 7 1 48.92 28.41 22.84 o -5 7 1 5.46 -19.97 21.81 o -4 7 1 172.47 125.00 25.78 o -3 7 1 50.03 24.16 20.84 o -2 7 1 12.19 5.37 31.94 o -1 7 1 61.82 63.39 23.87 o 0 7 1 489.93 407.68 42.72 o 1 7 1 424.54 399.29 42.98 o 2 7 1 1.56 14.51 34.09 o 3 7 1 1.10 -3.84 18.91 o 4 7 1 96.84 109.38 26.18 o 5 7 1 0.02 9.95 19.20 o 6 7 1 104.61 168.20 34.69 o 7 7 1 51.05 -3.17 21.47 o -24 0 2 871.17 859.49 102.66 o -22 0 2 53.39 64.80 23.04 o -20 0 2 8.38 -4.17 22.58 o -18 0 2 163.50 180.16 40.29 o -16 0 2 427.55 538.70 60.28 o -14 0 2 1605.28 1601.84 44.95 o -12 0 2 2228.66 2216.23 54.31 o -10 0 2 2450.24 2191.39 116.59 o -8 0 2 9639.36 9203.19 166.49 o -6 0 2 73381.50 75847.62 1441.20 o -4 0 2 89.20 115.44 6.89 o -2 0 2 25223.51 24842.60 460.63 o 0 0 2 1230.00 1196.82 21.26 o 6 0 2 21920.51 20429.68 830.84 o 8 0 2 1.10 11.80 11.32 o 10 0 2 1423.09 1518.62 94.70 o 12 0 2 432.30 440.78 57.43 o 14 0 2 251.39 302.38 41.58 o 16 0 2 1045.89 1056.19 66.65 o 18 0 2 69.34 33.49 26.05 o 20 0 2 1253.74 1122.74 69.72 o 22 0 2 25.65 1.14 25.59 o -24 1 2 1.60 -22.07 22.07 o -23 1 2 113.81 88.19 46.13 o -22 1 2 19.72 52.72 19.16 o -21 1 2 5.27 3.81 16.24 o -20 1 2 196.31 96.63 22.37 o -19 1 2 603.01 599.10 33.87 o -18 1 2 416.13 355.41 29.21 o -17 1 2 0.46 -3.94 17.35 o -16 1 2 589.57 586.69 31.10 o -15 1 2 238.21 252.69 21.83 o -14 1 2 9.10 17.50 14.80 o -13 1 2 53.00 57.29 13.09 o -12 1 2 50.97 52.76 12.30 o -11 1 2 3605.32 3772.95 57.85 o -10 1 2 481.49 475.22 19.96 o -9 1 2 57.87 46.23 8.72 o -8 1 2 960.23 1002.09 20.29 o -7 1 2 365.28 317.19 12.27 o -6 1 2 638.93 665.95 16.40 o -5 1 2 916.09 907.99 15.62 o -4 1 2 529.25 466.85 10.59 o -3 1 2 902.56 908.17 15.67 o -2 1 2 5527.68 5199.70 73.01 o -1 1 2 691.18 703.00 12.44 o 0 1 2 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