# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' dsh15 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 245.22 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8111 loop_ _symmetry_equiv_pos_as_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' _cell_length_a 4.4195 _cell_length_b 12.2803 _cell_length_c 6.7919 _cell_angle_alpha 90.000 _cell_angle_beta 106.389 _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 2097.28 2366.12 127.48 o 4 0 0 7294.20 7166.21 324.87 o 1 1 0 7171.50 7496.64 130.90 o 2 1 0 5218.37 5151.48 147.65 o 3 1 0 16527.98 15881.06 684.79 o 4 1 0 500.22 419.94 66.11 o 5 1 0 1590.48 1606.59 121.37 o 0 2 0 22505.39 21047.76 583.27 o 1 2 0 14863.77 16289.32 224.17 o 2 2 0 4244.62 4177.02 95.97 o 3 2 0 4899.07 5085.43 164.01 o 4 2 0 4708.68 4534.74 171.09 o 5 2 0 3341.11 3475.37 260.82 o 1 3 0 12625.43 12909.86 183.61 o 2 3 0 24587.29 24688.03 345.53 o 3 3 0 1033.00 1059.93 66.73 o 4 3 0 3186.50 3302.33 223.09 o 5 3 0 7.62 75.69 91.68 o 0 4 0 4500.61 4657.75 114.54 o 1 4 0 13225.41 13081.50 227.70 o 2 4 0 0.13 0.00 9.69 o 3 4 0 4707.35 4543.23 112.75 o 4 4 0 753.56 844.11 132.03 o 5 4 0 8334.25 9062.73 480.26 o 1 5 0 2136.39 2255.83 45.56 o 2 5 0 35242.28 35648.15 560.56 o 3 5 0 2233.04 2260.13 115.82 o 4 5 0 807.18 835.34 67.50 o 0 6 0 23943.14 24237.00 482.56 o 1 6 0 6326.18 6135.10 112.22 o 2 6 0 4894.45 4957.13 120.60 o 3 6 0 2348.50 2440.92 85.84 o 4 6 0 5435.80 5626.97 191.90 o 1 7 0 18205.41 17940.04 332.69 o 2 7 0 973.69 1057.89 51.71 o 3 7 0 6174.32 5975.99 150.89 o 4 7 0 271.56 284.88 48.67 o 0 8 0 25947.31 26090.82 808.76 o 1 8 0 200.15 284.87 77.93 o 2 8 0 3083.45 3089.41 121.25 o 3 8 0 141.51 113.98 27.38 o 4 8 0 9483.83 9965.03 234.74 o 1 9 0 4435.15 4197.58 118.35 o 2 9 0 2865.61 2750.34 97.10 o 3 9 0 9821.18 10324.67 233.88 o 4 9 0 241.99 278.90 73.70 o 0 10 0 18414.61 18643.70 637.17 o 1 10 0 4312.30 4251.21 165.23 o 2 10 0 392.32 399.04 44.56 o 3 10 0 2451.48 2518.93 113.49 o 1 11 0 268.15 321.82 78.46 o 2 11 0 11745.23 10869.29 382.72 o 3 11 0 3179.56 3306.28 122.79 o 0 12 0 1300.97 1409.49 146.63 o 1 12 0 7007.57 6977.03 239.68 o 2 12 0 54.20 46.32 33.29 o 3 12 0 4081.25 4104.87 175.75 o 1 13 0 13.21 39.69 34.58 o 2 13 0 8319.82 8143.48 472.39 o 0 14 0 9166.14 9597.03 436.02 o 1 14 0 2925.14 2859.48 152.04 o -5 0 1 8716.95 9242.10 421.75 o -3 0 1 11468.64 10121.60 380.19 o -1 0 1 3073.41 2981.92 66.78 o 1 0 1 60135.21 60722.00 1578.05 o 3 0 1 4152.94 4056.69 203.94 o 5 0 1 9669.83 10253.31 441.19 o -5 1 1 304.63 243.91 53.77 o -4 1 1 83.34 109.93 34.74 o -3 1 1 921.16 925.28 41.85 o -2 1 1 37260.68 33600.85 495.26 o -1 1 1 9548.48 9591.80 108.82 o 0 1 1 1158.77 1227.69 20.88 o 1 1 1 5827.33 5849.75 252.00 o 2 1 1 16787.63 15946.01 347.92 o 3 1 1 817.73 737.18 61.44 o 4 1 1 5890.79 5677.81 196.51 o -5 2 1 2609.92 2705.61 219.57 o -4 2 1 13357.44 13264.16 475.08 o -3 2 1 4504.00 4421.85 121.06 o -2 2 1 1985.08 1991.57 41.57 o -1 2 1 8575.84 8757.64 96.84 o 0 2 1 10849.96 12060.00 142.97 o 1 2 1 7732.08 7684.16 138.70 o 2 2 1 9141.99 8254.48 204.43 o 3 2 1 243.95 228.17 37.76 o 4 2 1 6909.75 6132.36 213.76 o -5 3 1 1923.70 2277.66 206.00 o -4 3 1 286.82 372.51 80.51 o -3 3 1 9431.44 9380.86 189.08 o -2 3 1 1696.71 1737.98 33.14 o -1 3 1 22916.24 22886.29 412.35 o 0 3 1 5896.86 6440.68 85.71 o 1 3 1 3744.52 3660.96 82.35 o 2 3 1 7754.73 7518.01 229.80 o 3 3 1 10569.57 9840.07 270.37 o 4 3 1 707.73 653.01 116.60 o -5 4 1 398.87 508.04 115.87 o -4 4 1 15911.10 16403.20 389.74 o -3 4 1 631.91 626.61 30.80 o -2 4 1 1793.65 1856.02 47.60 o -1 4 1 2526.37 2724.71 63.93 o 0 4 1 36287.17 37714.70 429.83 o 1 4 1 11.98 30.24 9.47 o 2 4 1 2846.15 2787.70 64.01 o 3 4 1 223.36 248.13 32.52 o 4 4 1 5189.58 5490.98 189.71 o -5 5 1 3428.18 3565.70 265.25 o -4 5 1 11.06 0.00 16.92 o -3 5 1 10013.55 9873.77 199.37 o -2 5 1 5762.97 5983.63 107.17 o -1 5 1 28795.20 29663.13 700.97 o 0 5 1 1663.32 1684.70 36.30 o 1 5 1 868.55 983.71 41.27 o 2 5 1 2617.35 2719.90 63.98 o 3 5 1 21849.09 22670.29 625.98 o 4 5 1 1056.66 1036.67 78.82 o -4 6 1 5443.67 5562.91 270.85 o -3 6 1 7800.32 7832.50 172.35 o -2 6 1 383.42 360.84 34.94 o -1 6 1 8090.49 8031.76 184.14 o 0 6 1 21313.45 20706.97 412.24 o 1 6 1 6067.75 6221.15 134.00 o 2 6 1 1650.90 1696.16 66.59 o 3 6 1 925.17 887.40 63.46 o 4 6 1 1755.84 2029.40 112.97 o -4 7 1 422.47 451.60 65.46 o -3 7 1 1574.54 1653.49 68.85 o -2 7 1 13049.11 12716.90 248.78 o -1 7 1 1419.23 1322.09 56.22 o 0 7 1 6911.19 6885.38 105.15 o 1 7 1 503.20 461.74 39.54 o 2 7 1 19969.46 19772.48 465.85 o 3 7 1 1032.66 977.02 58.18 o 4 7 1 3616.91 3707.20 158.56 o -4 8 1 14.36 22.21 24.89 o -3 8 1 8208.35 8103.51 188.85 o -2 8 1 374.21 449.61 40.86 o -1 8 1 9886.67 9995.10 208.17 o 1 8 1 17205.02 17133.38 320.25 o 2 8 1 871.19 910.72 55.80 o 3 8 1 81.08 112.86 26.17 o 4 8 1 318.88 417.57 62.99 o -4 9 1 25.95 33.60 28.62 o -3 9 1 1665.15 1655.24 76.36 o -2 9 1 15669.66 14882.50 372.47 o -1 9 1 455.35 495.85 46.32 o 0 9 1 198.50 234.08 29.39 o 1 9 1 24.50 17.94 16.96 o 2 9 1 10643.79 10291.03 227.98 o 3 9 1 2661.10 2790.42 138.43 o -4 10 1 6052.11 6649.29 343.55 o -3 10 1 1765.23 1709.95 82.03 o -2 10 1 825.44 806.46 57.65 o -1 10 1 1482.09 1448.36 67.41 o 0 10 1 10118.08 10074.80 287.83 o 1 10 1 17879.54 17306.66 553.84 o 2 10 1 2430.12 2235.06 91.22 o 3 10 1 400.03 418.74 48.82 o -3 11 1 4168.91 4240.65 139.48 o -2 11 1 3311.67 3265.97 113.36 o -1 11 1 13687.34 13818.89 308.20 o 0 11 1 17.53 62.69 32.61 o 1 11 1 3517.10 3366.57 151.67 o 2 11 1 1055.53 1106.24 116.73 o 3 11 1 5600.43 5512.08 168.54 o -3 12 1 29.11 38.09 26.57 o -2 12 1 3.36 21.33 23.15 o -1 12 1 29.36 2.99 29.76 o 0 12 1 11187.84 11082.31 322.52 o 1 12 1 81.50 90.45 37.92 o 2 12 1 5701.66 5571.63 213.66 o -2 13 1 3177.25 3251.85 115.39 o -1 13 1 10070.76 10009.38 449.96 o 0 13 1 25.24 38.12 33.96 o 1 13 1 1237.14 1251.78 242.38 o 2 13 1 546.76 455.71 72.78 o -2 14 1 11.35 0.00 21.99 o -1 14 1 847.22 961.50 96.89 o 0 14 1 6200.42 6062.60 319.65 o 1 14 1 6265.69 6002.43 234.76 o 0 15 1 625.16 603.47 100.80 o -4 0 2 18586.52 16741.49 605.33 o -2 0 2 13583.32 13321.92 371.97 o 0 0 2 19443.42 19353.08 534.84 o 2 0 2 17150.43 17445.42 537.22 o 4 0 2 2607.71 2446.91 171.30 o -5 1 2 4482.12 4953.75 209.21 o -4 1 2 1.49 25.68 17.70 o -3 1 2 2652.32 2525.79 58.89 o -2 1 2 2346.05 2335.14 48.85 o -1 1 2 30159.54 30446.20 387.17 o 0 1 2 9572.75 9866.82 158.31 o 1 1 2 2647.30 2816.28 90.14 o 2 1 2 6779.79 6562.24 427.64 o 3 1 2 19686.17 18686.66 425.08 o 4 1 2 168.03 191.10 42.73 o -5 2 2 136.69 161.53 72.15 o -4 2 2 7774.04 8106.93 185.61 o -3 2 2 9967.25 9601.78 132.45 o -2 2 2 2325.17 2252.94 39.40 o -1 2 2 12489.65 12656.28 172.56 o 0 2 2 10190.97 10310.46 147.30 o 1 2 2 19048.93 19994.52 405.80 o 2 2 2 4585.32 4378.58 134.98 o 3 2 2 3673.05 3408.18 184.53 o 4 2 2 1468.83 1405.25 197.47 o -5 3 2 2164.78 2577.88 223.39 o -4 3 2 295.39 356.30 52.04 o -3 3 2 648.36 646.25 26.63 o -2 3 2 18286.44 17850.44 194.72 o -1 3 2 4039.64 3908.62 85.07 o 0 3 2 15663.54 16653.22 201.83 o 1 3 2 302.21 301.87 19.06 o 2 3 2 7246.58 6968.48 391.94 o 3 3 2 2039.98 1904.08 91.32 o 4 3 2 4650.71 4183.81 260.94 o -5 4 2 3502.86 3842.44 168.24 o -4 4 2 101.85 180.14 42.18 o -3 4 2 8910.84 8895.05 135.41 o -2 4 2 403.18 466.98 28.94 o -1 4 2 6953.42 7394.42 106.38 o 0 4 2 626.71 672.32 22.05 o 1 4 2 53300.26 56440.84 746.47 o 2 4 2 3.88 128.81 148.33 o 3 4 2 77.04 96.28 48.56 o 4 4 2 237.04 400.72 93.47 o -5 5 2 868.62 1013.44 98.90 o -4 5 2 3479.42 3572.66 146.07 o -3 5 2 172.59 188.01 21.04 o -2 5 2 29225.79 28503.92 348.43 o -1 5 2 3127.56 3069.08 58.89 o 0 5 2 10698.71 11349.30 150.74 o 1 5 2 279.15 329.71 22.53 o 2 5 2 3071.89 2923.61 80.41 o 3 5 2 3542.72 3258.59 128.69 o 4 5 2 9534.41 9222.01 276.82 o -5 6 2 2354.35 2744.31 148.28 o -4 6 2 5303.88 5322.13 188.73 o -3 6 2 5234.95 5306.42 111.87 o -2 6 2 5197.36 5146.52 105.04 o -1 6 2 35.71 30.34 9.42 o 0 6 2 12622.93 12948.61 172.34 o 1 6 2 17978.51 18907.58 247.18 o 2 6 2 4820.53 4944.44 127.57 o 3 6 2 29.60 32.24 21.17 o 4 6 2 2275.89 2286.24 122.03 o -4 7 2 70.50 117.90 41.47 o -3 7 2 3095.72 3114.86 113.28 o -2 7 2 2816.41 2765.17 74.55 o -1 7 2 15826.39 15151.31 256.46 o 0 7 2 656.69 660.83 27.38 o 1 7 2 183.20 227.37 28.62 o 2 7 2 1521.80 1578.89 67.70 o 3 7 2 12946.77 13235.89 281.56 o 4 7 2 560.57 533.42 69.55 o -4 8 2 10837.57 11216.63 246.15 o -3 8 2 1371.01 1266.88 64.77 o -2 8 2 5697.74 5781.02 122.76 o -1 8 2 42.25 50.28 14.84 o 0 8 2 9778.39 9859.93 199.73 o 1 8 2 2033.86 2106.17 78.89 o 2 8 2 7054.39 7166.36 238.16 o 3 8 2 286.91 328.73 41.53 o -4 9 2 505.40 452.12 50.71 o -3 9 2 2035.43 2006.29 83.52 o -2 9 2 4589.29 4456.12 107.58 o -1 9 2 17358.74 17113.21 265.77 o 0 9 2 67.29 93.16 38.67 o 1 9 2 356.65 314.17 37.72 o 2 9 2 43.94 33.70 19.71 o 3 9 2 9926.24 10029.85 238.22 o -4 10 2 6408.94 6473.02 212.05 o -3 10 2 3667.14 3788.55 132.67 o -2 10 2 2043.56 2065.02 79.49 o -1 10 2 690.05 710.89 85.92 o 0 10 2 4622.54 4247.74 259.40 o 1 10 2 11969.23 11965.93 326.38 o 2 10 2 3606.81 3641.47 122.63 o 3 10 2 291.53 281.08 43.14 o -3 11 2 52.83 73.54 44.28 o -2 11 2 8748.35 8938.73 207.15 o -1 11 2 3181.26 3217.61 106.70 o 0 11 2 9832.87 9180.26 278.31 o 1 11 2 43.84 155.01 76.48 o 2 11 2 7427.98 7350.36 195.00 o 3 11 2 911.45 904.00 84.54 o -3 12 2 12313.21 12207.17 326.29 o -2 12 2 359.70 351.17 45.88 o -1 12 2 2643.53 2624.13 98.42 o 0 12 2 79.12 79.59 51.99 o 1 12 2 8282.92 8380.90 276.50 o 2 12 2 19.27 19.07 44.23 o -2 13 2 5967.25 6097.54 168.62 o -1 13 2 1896.64 1752.00 115.79 o 0 13 2 5508.20 5612.10 216.67 o 1 13 2 164.86 98.66 43.47 o 2 13 2 3844.14 3802.29 181.80 o -1 14 2 41.44 96.28 41.89 o 0 14 2 1758.86 1833.15 124.08 o 1 14 2 5347.29 5320.25 223.24 o -5 0 3 1130.61 1206.98 161.39 o -3 0 3 26496.30 25866.88 486.98 o -1 0 3 6422.37 7022.63 133.70 o 1 0 3 30958.69 29206.60 826.52 o 3 0 3 1213.76 1215.22 108.00 o -5 1 3 3012.66 3170.64 169.82 o -4 1 3 4049.80 4138.57 146.31 o -3 1 3 998.84 943.03 37.11 o -2 1 3 16583.09 16404.12 197.23 o -1 1 3 6666.32 6949.31 105.74 o 0 1 3 20089.11 19967.54 580.86 o 1 1 3 2219.08 2169.52 83.60 o 2 1 3 1429.73 1394.12 86.24 o 3 1 3 4754.99 4560.37 168.19 o 4 1 3 7871.31 7449.40 238.56 o -5 2 3 1290.08 1216.66 168.35 o -4 2 3 1422.26 1530.51 69.70 o -3 2 3 13579.13 12863.15 190.71 o -2 2 3 14054.42 13964.29 172.95 o -1 2 3 0.76 18.72 8.83 o 0 2 3 6082.18 5901.11 98.01 o 1 2 3 9766.01 9382.61 227.19 o 2 2 3 3126.34 3068.98 195.95 o 3 2 3 1562.21 1455.39 84.22 o 4 2 3 29.03 86.23 33.90 o -5 3 3 8512.96 8745.66 256.38 o -4 3 3 546.14 563.12 61.65 o -3 3 3 1890.81 1876.60 68.63 o -2 3 3 582.64 560.57 21.65 o -1 3 3 25306.10 25440.75 538.39 o 0 3 3 4768.91 4738.84 75.50 o 1 3 3 2598.56 2451.83 71.36 o 2 3 3 920.20 809.17 56.33 o 3 3 3 9854.90 9104.05 251.68 o 4 3 3 344.30 239.12 79.54 o -5 4 3 76.57 75.00 40.37 o -4 4 3 12458.65 12742.84 313.85 o -3 4 3 1.82 24.22 15.95 o -2 4 3 9331.49 9308.98 166.72 o -1 4 3 212.46 196.69 22.70 o 0 4 3 8185.67 8408.90 119.72 o 1 4 3 45.80 56.21 11.55 o 2 4 3 18301.05 18009.01 324.20 o 3 4 3 186.46 240.46 47.18 o 4 4 3 1198.18 1282.21 94.86 o -5 5 3 3806.84 4394.67 182.39 o -4 5 3 667.76 718.16 71.46 o -3 5 3 817.68 831.30 64.19 o -2 5 3 1293.61 1267.33 38.80 o -1 5 3 34547.96 34462.50 440.02 o 0 5 3 2959.56 3046.20 59.81 o 1 5 3 300.54 346.01 48.85 o 2 5 3 47.31 62.86 19.50 o 3 5 3 6925.67 6272.44 203.84 o 4 5 3 658.00 603.05 77.87 o -4 6 3 5763.05 6279.90 209.11 o -3 6 3 14857.57 14769.76 338.89 o -2 6 3 1939.71 1916.75 57.89 o -1 6 3 304.78 307.09 21.67 o 0 6 3 3284.44 3361.66 66.38 o 1 6 3 10814.69 11103.29 261.44 o 2 6 3 10744.12 10655.50 226.79 o 3 6 3 1893.86 1937.58 104.71 o -4 7 3 3004.60 3259.12 148.54 o -3 7 3 257.81 203.41 37.72 o -2 7 3 6439.48 6241.64 181.13 o -1 7 3 1753.70 1737.54 47.79 o 0 7 3 17022.71 17273.83 282.75 o 1 7 3 13.24 15.81 22.13 o 2 7 3 2636.37 2734.12 155.44 o 3 7 3 1718.93 1831.30 106.96 o -4 8 3 621.14 653.58 78.11 o -3 8 3 15289.68 14692.41 286.74 o -2 8 3 272.86 316.57 47.95 o -1 8 3 39.49 59.28 16.45 o 0 8 3 800.21 826.14 41.76 o 1 8 3 12063.35 12443.66 471.27 o 2 8 3 91.36 110.19 25.40 o 3 8 3 2682.70 2908.72 137.95 o -4 9 3 2549.19 2518.53 133.86 o -3 9 3 28.53 35.15 21.61 o -2 9 3 9365.64 8801.12 193.71 o -1 9 3 5731.91 5594.85 169.64 o 0 9 3 9933.47 10044.77 206.72 o 1 9 3 31.75 47.35 29.91 o 2 9 3 1839.48 1658.36 88.60 o 3 9 3 327.21 323.56 55.96 o -4 10 3 2210.00 2467.24 219.14 o -3 10 3 4855.54 4801.49 200.30 o -2 10 3 2714.66 2720.10 161.06 o -1 10 3 499.71 541.18 49.46 o 0 10 3 1681.98 1633.04 97.76 o 1 10 3 9980.89 10060.60 279.61 o 2 10 3 4736.86 4646.58 187.11 o -3 11 3 428.65 391.71 49.14 o -2 11 3 1385.98 1496.26 96.41 o -1 11 3 10754.36 10922.81 237.86 o 0 11 3 737.01 613.46 80.67 o 1 11 3 1470.22 1470.33 101.89 o 2 11 3 65.98 81.31 27.85 o -3 12 3 20.93 19.30 33.56 o -2 12 3 7751.44 7877.18 238.36 o -1 12 3 190.85 169.31 36.74 o 0 12 3 8917.11 8186.12 268.02 o 1 12 3 9.96 7.78 27.33 o 2 12 3 6535.92 6787.12 248.86 o -2 13 3 995.00 1136.80 92.09 o -1 13 3 5207.63 5452.09 297.83 o 0 13 3 596.96 628.87 81.91 o 1 13 3 705.32 627.58 85.60 o -1 14 3 95.80 76.35 41.96 o 0 14 3 2148.85 2306.79 140.56 o -4 0 4 4307.62 4492.84 140.85 o -2 0 4 7437.12 6952.75 164.80 o 0 0 4 1188.27 1227.98 90.38 o 2 0 4 26787.03 25203.28 765.62 o -5 1 4 7344.12 7647.75 286.25 o -4 1 4 4110.23 4148.59 120.18 o -3 1 4 1492.14 1464.79 47.67 o -2 1 4 642.81 599.91 28.70 o -1 1 4 32583.49 33113.58 546.43 o 0 1 4 3396.92 3284.97 112.65 o 1 1 4 5929.58 5639.91 167.76 o 2 1 4 182.78 152.72 53.79 o 3 1 4 2826.93 2565.27 119.56 o -5 2 4 238.06 460.05 118.31 o -4 2 4 2348.88 2309.18 88.00 o -3 2 4 5363.18 5224.36 100.71 o -2 2 4 8255.31 7985.44 128.56 o -1 2 4 3567.99 3549.58 72.95 o 0 2 4 3115.35 3085.77 82.35 o 1 2 4 8054.89 8132.18 216.19 o 2 2 4 6788.08 6112.03 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