# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' NJY1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 502.02 _exptl_crystal_F_000 1946.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2290 _cell_length_b 17.0161 _cell_length_c 18.8743 _cell_angle_alpha 86.296 _cell_angle_beta 78.076 _cell_angle_gamma 72.520 _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 0 205.34 331.75 19.36 o 4 0 0 18772.48 20448.33 270.09 o 5 0 0 77.04 207.05 27.05 o 6 0 0 63771.58 61715.87 737.53 o 7 0 0 4905.60 5096.31 178.56 o 8 0 0 424.68 728.94 145.53 o 9 0 0 24.90 9.88 42.46 o 10 0 0 879.32 795.36 153.68 o 11 0 0 295.12 123.54 102.29 o -11 1 0 3198.58 3654.59 284.89 o -10 1 0 325.62 225.34 108.22 o -9 1 0 2198.28 2222.41 145.53 o -8 1 0 2040.06 2083.37 114.34 o -7 1 0 845.36 806.81 55.27 o -6 1 0 6404.84 6329.31 137.21 o -5 1 0 52832.83 51715.21 738.92 o -4 1 0 14213.35 13749.05 200.16 o -3 1 0 2586.99 2887.53 65.98 o -2 1 0 9159.39 9577.32 155.84 o -1 1 0 18451.46 22252.43 456.36 o 2 1 0 14933.36 14837.27 183.52 o 4 1 0 2.85 88.51 18.71 o 5 1 0 6003.14 5691.68 146.61 o 6 1 0 24022.99 26131.29 362.57 o 7 1 0 0.04 74.57 32.74 o 8 1 0 4817.89 4808.55 170.06 o 9 1 0 1808.89 1945.52 120.44 o 10 1 0 32.33 0.00 66.22 o 11 1 0 12.80 0.49 83.76 o -10 2 0 2496.99 2510.10 242.88 o -9 2 0 18830.12 19568.63 666.13 o -8 2 0 285.71 281.85 57.06 o -7 2 0 0.13 22.79 25.69 o -6 2 0 35879.40 36069.87 472.23 o -5 2 0 11590.51 11598.34 191.36 o -4 2 0 1398.07 1302.95 51.68 o -3 2 0 40281.25 42394.06 497.01 o -2 2 0 208.15 443.04 31.86 o -1 2 0 176.64 383.89 29.84 o 0 2 0 16071.39 20733.12 420.29 o 1 2 0 24385.85 24615.80 342.06 o 2 2 0 88.31 127.18 14.26 o 3 2 0 50156.60 54916.07 767.76 o 4 2 0 4494.42 5324.43 100.87 o 5 2 0 1151.65 1130.32 49.02 o 6 2 0 4660.66 7187.88 256.53 o 7 2 0 1118.41 1059.86 58.52 o 8 2 0 1.19 0.00 28.42 o 9 2 0 29.38 26.15 38.88 o 10 2 0 4.29 0.00 73.01 o 11 2 0 59.39 0.00 81.29 o -10 3 0 2744.24 2546.18 242.63 o -9 3 0 114.34 150.47 95.87 o -8 3 0 3675.18 3389.44 150.58 o -7 3 0 383.39 338.50 56.34 o -6 3 0 75.71 227.05 35.68 o -5 3 0 3434.16 3508.76 104.12 o -4 3 0 2754.85 2633.70 75.12 o -3 3 0 8413.31 8199.24 137.23 o -1 3 0 4270.56 3928.23 71.26 o 0 3 0 1613.53 1739.89 51.44 o 1 3 0 586.44 648.49 27.57 o 2 3 0 11535.87 10880.80 145.67 o 3 3 0 6347.28 5977.05 107.36 o 4 3 0 220.51 160.69 20.90 o 5 3 0 487.99 691.90 39.59 o 6 3 0 10343.63 10582.23 183.47 o 7 3 0 317.60 254.04 65.76 o 8 3 0 2529.72 2531.99 140.84 o 9 3 0 8106.11 7884.97 618.32 o 10 3 0 192.23 189.00 58.65 o 11 3 0 7.94 0.00 65.23 o -10 4 0 0.47 0.00 81.29 o -9 4 0 5092.84 5192.92 319.72 o -8 4 0 3099.99 3230.23 149.55 o -7 4 0 1.21 2.94 34.78 o -6 4 0 83.08 197.63 35.89 o -5 4 0 329.74 226.45 34.23 o -4 4 0 467.97 342.01 40.11 o -3 4 0 165.82 208.34 33.44 o -2 4 0 893.48 717.86 37.54 o -1 4 0 273.10 422.90 26.24 o 0 4 0 0.21 0.00 18.93 o 1 4 0 4252.97 4029.41 93.14 o 2 4 0 928.32 829.17 43.84 o 3 4 0 587.79 875.49 38.12 o 4 4 0 17998.04 18579.52 251.41 o 5 4 0 6826.69 6475.12 125.17 o 6 4 0 15713.14 15981.09 261.35 o 7 4 0 6.33 85.69 27.97 o 8 4 0 9087.75 8961.62 184.67 o 9 4 0 4101.57 4497.81 175.76 o 10 4 0 1408.90 1258.46 152.33 o 11 4 0 724.76 513.68 131.69 o -10 5 0 34.85 131.94 90.68 o -9 5 0 11.16 0.00 78.82 o -8 5 0 0.25 0.00 65.72 o -7 5 0 278.22 433.97 65.06 o -6 5 0 27.95 108.12 46.09 o -5 5 0 283.41 326.94 39.24 o -4 5 0 15.24 0.00 15.19 o -3 5 0 7686.65 7607.85 163.54 o -2 5 0 1178.25 1289.49 50.77 o -1 5 0 854.55 872.67 69.48 o 0 5 0 42598.67 44309.59 508.57 o 1 5 0 487.03 681.35 42.39 o 2 5 0 8.11 18.61 14.39 o 3 5 0 54782.70 52129.40 736.19 o 4 5 0 11971.63 11605.08 177.76 o 5 5 0 398.29 384.20 32.91 o 6 5 0 40628.34 39474.62 501.54 o 7 5 0 1567.27 1468.46 67.40 o 8 5 0 1383.80 1380.13 71.80 o 9 5 0 5535.73 6011.95 200.51 o 10 5 0 7463.52 7742.40 242.76 o 11 5 0 725.04 804.00 146.27 o -9 6 0 418.11 329.85 119.83 o -8 6 0 891.22 923.84 151.71 o -7 6 0 1996.01 1761.79 112.60 o -6 6 0 1272.20 1640.79 235.79 o -5 6 0 1152.50 874.84 58.00 o -4 6 0 61.16 290.40 36.50 o -3 6 0 10.78 31.60 21.55 o -2 6 0 8183.42 9952.19 165.72 o -1 6 0 28165.83 28650.75 506.63 o 0 6 0 14452.47 14233.37 196.02 o 1 6 0 220.63 468.91 55.84 o 2 6 0 6.52 206.56 25.90 o 3 6 0 6147.58 6209.48 95.47 o 4 6 0 1535.45 1489.94 53.23 o 5 6 0 43848.32 44355.27 542.88 o 6 6 0 49935.52 51459.18 813.53 o 7 6 0 153.77 272.40 70.09 o 8 6 0 35.89 33.09 28.71 o 9 6 0 11907.40 11859.31 296.69 o 10 6 0 453.63 511.38 76.84 o 11 6 0 1079.38 1186.12 149.48 o -9 7 0 115.37 49.91 96.36 o -8 7 0 404.61 291.06 106.74 o -7 7 0 2580.77 2686.24 138.15 o -6 7 0 51382.91 51600.22 672.59 o -5 7 0 3662.06 3857.95 116.16 o -4 7 0 856.54 877.84 56.05 o -3 7 0 64.74 203.37 31.78 o -2 7 0 12023.54 12338.87 199.15 o -1 7 0 3.58 514.06 52.09 o 0 7 0 243773.89 240463.45 2585.91 o 1 7 0 30350.29 28176.41 443.69 o 2 7 0 1211.87 1326.94 66.70 o 3 7 0 71.21 111.87 24.61 o 4 7 0 2564.06 2374.55 67.95 o 5 7 0 5008.46 5610.48 264.23 o 6 7 0 9952.80 10302.23 186.37 o 7 7 0 5782.09 5660.13 135.16 o 8 7 0 5554.48 5797.22 167.22 o 9 7 0 98.05 10.19 42.37 o 10 7 0 245.91 229.93 60.24 o 11 7 0 470.64 617.14 88.06 o -9 8 0 27.88 0.00 87.96 o -8 8 0 1153.39 1179.82 172.22 o -7 8 0 1232.76 1060.99 96.41 o -6 8 0 6814.56 6850.53 214.39 o -5 8 0 3519.00 3355.72 111.00 o -4 8 0 23939.41 23412.63 348.69 o -3 8 0 6961.68 6383.76 141.51 o -2 8 0 3.44 58.06 23.12 o -1 8 0 30110.80 29566.68 385.03 o 0 8 0 212583.53 212449.81 2297.14 o 1 8 0 1568.44 1735.96 80.67 o 2 8 0 16371.90 15235.71 284.98 o 3 8 0 6482.87 5915.44 124.35 o 4 8 0 120.43 172.96 21.96 o 5 8 0 3901.05 4080.92 100.59 o 6 8 0 38797.57 38270.55 496.33 o 7 8 0 422.82 406.45 51.89 o 8 8 0 1836.55 1773.03 82.83 o 9 8 0 2981.59 2642.41 130.94 o 10 8 0 0.83 0.00 38.89 o 11 8 0 17.92 42.49 71.41 o -8 9 0 191.71 267.10 120.33 o -7 9 0 73.84 0.00 73.88 o -6 9 0 10217.13 10314.09 276.91 o -5 9 0 9300.37 9748.01 205.93 o -4 9 0 1671.48 1806.04 94.78 o -3 9 0 14649.28 14023.17 240.41 o -2 9 0 3038.54 2995.98 92.54 o -1 9 0 1098.53 1153.49 54.36 o 0 9 0 11998.14 13309.46 203.83 o 1 9 0 25213.62 26143.76 441.06 o 2 9 0 8024.21 8757.23 203.53 o 3 9 0 42.24 0.00 31.38 o 4 9 0 8.00 0.00 15.70 o 5 9 0 227.90 193.36 26.77 o 6 9 0 98.76 173.36 31.68 o 7 9 0 0.23 18.51 24.87 o 8 9 0 3124.26 3042.38 106.12 o 9 9 0 9.10 0.00 41.90 o 10 9 0 96.11 22.73 61.77 o 11 9 0 0.37 11.37 69.92 o -8 10 0 127.13 42.50 78.82 o -7 10 0 705.96 441.29 128.48 o -6 10 0 735.01 883.93 89.95 o -5 10 0 19.55 8.44 34.29 o -4 10 0 1541.68 1519.67 86.69 o -3 10 0 11810.80 11378.73 215.63 o -2 10 0 679.31 708.59 81.66 o -1 10 0 57.10 84.35 37.37 o 0 10 0 8967.58 8357.85 152.44 o 1 10 0 251.37 490.27 57.08 o 2 10 0 3.16 4.25 26.71 o 3 10 0 576.46 603.77 59.77 o 4 10 0 332.79 542.95 47.80 o 5 10 0 25.51 86.91 28.94 o 6 10 0 264.52 312.41 64.67 o 7 10 0 46.33 79.54 63.62 o 8 10 0 10.71 101.52 45.86 o 9 10 0 3794.45 3693.04 159.03 o 10 10 0 773.24 596.21 124.78 o 11 10 0 54.26 47.93 75.61 o -7 11 0 321.26 389.15 109.46 o -6 11 0 60.06 100.84 70.67 o -5 11 0 1001.31 923.46 73.78 o -4 11 0 202.28 123.94 40.32 o -3 11 0 3.03 80.30 50.96 o -2 11 0 75.79 58.49 28.30 o -1 11 0 314.76 237.00 49.76 o 0 11 0 16.40 22.80 49.54 o 1 11 0 55.15 133.32 40.31 o 2 11 0 4094.29 3812.27 139.16 o 3 11 0 5135.58 4772.85 157.79 o 4 11 0 1434.94 1114.03 105.50 o 5 11 0 1394.73 1005.09 63.83 o 6 11 0 197.95 276.15 43.15 o 7 11 0 143.08 117.72 37.42 o 8 11 0 4771.58 4304.87 170.30 o 9 11 0 15483.75 16381.38 377.01 o 10 11 0 70.77 157.64 77.58 o 11 11 0 540.26 588.30 126.75 o -5 12 0 5.50 0.00 45.58 o -4 12 0 281.70 203.35 78.20 o -3 12 0 7025.89 7182.65 217.81 o -2 12 0 1854.19 1845.59 110.82 o -1 12 0 45.53 86.52 38.14 o 0 12 0 9069.68 8215.52 222.13 o 1 12 0 195.83 154.96 47.77 o 2 12 0 119.93 201.95 109.46 o 3 12 0 13499.99 12778.49 292.46 o 4 12 0 17173.57 18246.75 374.02 o 5 12 0 2721.47 2948.97 106.20 o 6 12 0 2787.55 2687.04 105.50 o 7 12 0 860.03 864.24 69.54 o 8 12 0 2585.33 2174.26 111.39 o 9 12 0 118.43 311.38 53.87 o 10 12 0 4008.73 3290.88 238.19 o 11 12 0 3286.62 3194.52 249.55 o -5 13 0 137.57 105.75 76.60 o -4 13 0 6.93 49.71 51.64 o -3 13 0 1082.10 1180.58 97.82 o -2 13 0 1507.88 1375.67 155.79 o -1 13 0 5748.87 6146.03 253.88 o 0 13 0 26358.65 26416.05 495.22 o 1 13 0 4.44 10.33 36.23 o 2 13 0 51.92 39.49 39.23 o 3 13 0 8807.40 8893.89 241.76 o 4 13 0 1070.51 1176.24 106.12 o 5 13 0 4544.41 4450.85 170.64 o 6 13 0 56922.74 55055.86 712.03 o 7 13 0 1602.99 1554.82 105.25 o 8 13 0 0.26 0.00 26.77 o 9 13 0 4928.67 4975.87 167.98 o 10 13 0 2690.44 2744.55 158.10 o -5 14 0 2393.89 2628.70 214.47 o -4 14 0 2.10 29.66 49.58 o -3 14 0 3.48 45.98 72.77 o -2 14 0 3546.03 3484.65 160.10 o -1 14 0 3905.69 3845.36 164.35 o 0 14 0 4278.71 4240.54 173.28 o 1 14 0 6071.24 6425.10 208.20 o 2 14 0 2746.36 2498.29 139.23 o 3 14 0 34.99 0.00 37.81 o 4 14 0 777.60 872.13 85.61 o 5 14 0 10426.02 9930.41 455.99 o 6 14 0 2718.61 3612.95 163.01 o 7 14 0 4096.36 4001.25 140.62 o 8 14 0 1482.70 1566.62 137.76 o 9 14 0 19.74 0.00 36.37 o 10 14 0 9.70 24.58 51.32 o -4 15 0 2754.90 3007.21 165.18 o -3 15 0 3349.45 3247.70 164.14 o -2 15 0 0.39 42.76 69.31 o -1 15 0 2062.57 1947.75 179.50 o 0 15 0 50501.60 49918.17 837.47 o 1 15 0 3898.69 3790.50 166.19 o 2 15 0 1358.91 1185.76 101.46 o 3 15 0 5907.26 6257.57 211.56 o 4 15 0 373.60 337.82 103.65 o 5 15 0 20.20 34.76 44.11 o 6 15 0 12481.95 11883.08 318.58 o 7 15 0 1496.67 1365.93 112.51 o 8 15 0 74.95 118.16 46.35 o 9 15 0 668.03 801.00 191.59 o 10 15 0 87.76 98.73 61.03 o -4 16 0 2818.95 2774.34 296.99 o -3 16 0 16.30 115.52 61.01 o -2 16 0 423.97 295.29 77.02 o -1 16 0 1026.18 1398.37 114.20 o 0 16 0 1215.45 1192.46 105.26 o 1 16 0 1124.94 1353.59 207.55 o 2 16 0 2789.52 2788.55 149.43 o 3 16 0 707.68 787.37 90.04 o 4 16 0 65.18 61.56 46.38 o 5 16 0 441.81 485.23 78.43 o 6 16 0 703.37 920.13 100.28 o 7 16 0 30.21 47.28 44.88 o 8 16 0 1263.07 1202.23 116.50 o 9 16 0 264.72 127.25 50.50 o -3 17 0 5120.68 5206.18 222.71 o -2 17 0 1268.42 1227.59 166.66 o -1 17 0 28.03 0.00 47.07 o 0 17 0 1845.62 1686.00 255.24 o 1 17 0 829.62 1021.53 150.97 o 2 17 0 9.46 42.59 49.54 o 3 17 0 109.18 123.17 88.21 o 4 17 0 0.23 30.24 51.52 o 5 17 0 18.08 3.10 42.42 o 6 17 0 3.86 22.09 46.35 o 7 17 0 603.60 576.98 93.00 o 8 17 0 100.77 89.68 70.42 o 9 17 0 7.10 15.69 57.60 o -2 18 0 71.67 146.02 67.40 o -1 18 0 74.58 88.89 93.64 o 0 18 0 109.83 125.60 59.98 o 1 18 0 21.38 0.00 70.17 o 2 18 0 610.56 739.71 99.76 o 3 18 0 1870.77 2143.71 146.73 o 4 18 0 45.00 62.21 56.53 o 5 18 0 74.05 90.93 75.11 o 6 18 0 0.12 23.49 49.45 o 7 18 0 45.94 45.79 72.52 o 8 18 0 265.71 130.41 64.78 o 0 19 0 411.62 355.11 132.44 o 1 19 0 260.56 207.15 75.21 o 2 19 0 971.83 1211.58 148.37 o 3 19 0 21.60 0.00 55.69 o 4 19 0 2395.84 2530.41 163.99 o 5 19 0 3030.74 3082.59 176.27 o 6 19 0 232.15 220.81 72.19 o 7 19 0 48.05 24.23 102.42 o 2 20 0 5.98 78.06 59.52 o 3 20 0 5146.25 4911.22 225.27 o 4 20 0 2462.53 2261.07 173.70 o 5 20 0 8.50 46.40 67.67 o -4 -20 1 910.00 831.50 115.17 o -3 -20 1 760.03 841.73 112.60 o -6 -19 1 1263.38 1330.43 129.17 o -5 -19 1 541.19 537.87 98.09 o -4 -19 1 403.62 545.63 98.96 o -3 -19 1 18958.34 18543.73 653.04 o -2 -19 1 2478.71 2597.96 166.46 o -1 -19 1 26.13 0.00 49.98 o 0 -19 1 406.28 332.00 82.75 o -8 -18 1 9297.11 9068.75 309.93 o -7 -18 1 55.87 0.00 50.24 o -6 -18 1 0.58 0.00 49.76 o -5 -18 1 92.00 67.94 54.31 o -4 -18 1 347.22 229.45 70.13 o -3 -18 1 1469.83 1488.79 128.21 o -2 -18 1 2553.15 2552.69 156.79 o -1 -18 1 3.63 18.80 53.04 o 0 -18 1 134.71 41.69 57.14 o 1 -18 1 13.47 40.13 71.90 o 2 -18 1 0.87 54.86 59.26 o -8 -17 1 1661.73 1524.54 133.63 o -7 -17 1 3.19 0.00 49.18 o -6 -17 1 3288.20 3334.13 171.86 o -5 -17 1 2.85 10.89 51.89 o -4 -17 1 0.19 0.00 39.95 o -3 -17 1 739.94 639.68 91.26 o -2 -17 1 1325.83 1277.76 116.13 o -1 -17 1 18.38 58.38 106.74 o 0 -17 1 621.55 847.23 99.55 o 1 -17 1 140.65 130.36 62.11 o 2 -17 1 3.43 187.50 65.71 o 3 -17 1 154.91 124.75 62.75 o -9 -16 1 60.60 68.67 46.57 o -8 -16 1 34.28 0.94 39.65 o -7 -16 1 605.71 194.39 64.52 o -6 -16 1 223.48 117.39 57.38 o -5 -16 1 21.94 14.49 42.39 o -4 -16 1 224.32 300.92 70.03 o -3 -16 1 113.10 232.58 58.92 o -2 -16 1 24.37 10.62 44.07 o -1 -16 1 484.21 452.92 77.02 o 0 -16 1 13395.43 13587.44 348.55 o 1 -16 1 278.93 472.77 82.65 o 2 -16 1 214.35 313.90 72.98 o 3 -16 1 2039.64 2150.60 278.71 o 4 -16 1 921.36 1003.40 162.09 o -10 -15 1 0.06 31.51 51.18 o -9 -15 1 13.23 0.00 38.20 o -8 -15 1 494.52 511.57 82.26 o -7 -15 1 31.00 33.93 39.76 o -6 -15 1 1726.60 1365.79 330.84 o -5 -15 1 4145.90 4139.75 175.21 o -4 -15 1 187.67 180.12 56.26 o -3 -15 1 477.62 333.12 79.56 o -2 -15 1 3641.90 3543.35 160.08 o -1 -15 1 1036.00 706.69 82.77 o 0 -15 1 155.04 380.96 80.43 o 1 -15 1 7916.33 8162.86 299.34 o 2 -15 1 199.47 332.40 70.37 o 3 -15 1 29.12 27.38 48.62 o 4 -15 1 799.54 674.95 93.73 o -10 -14 1 349.55 400.87 81.12 o -9 -14 1 497.66 488.22 67.77 o -8 -14 1 2.23 34.60 57.95 o -7 -14 1 1016.26 1326.93 101.60 o -6 -14 1 24864.23 24872.42 461.55 o -5 -14 1 3750.77 3713.01 222.74 o -4 -14 1 0.62 66.56 43.90 o -3 -14 1 308.30 626.72 77.92 o -2 -14 1 56.56 175.63 53.90 o -1 -14 1 94.59 267.69 68.44 o 0 -14 1 34790.43 35209.42 627.18 o 1 -14 1 13195.80 13178.69 324.14 o 2 -14 1 35.08 32.37 45.66 o 3 -14 1 3401.67 3280.17 158.34 o 4 -14 1 4.03 30.45 48.55 o 5 -14 1 0.26 159.61 93.15 o -10 -13 1 397.08 248.86 72.59 o -9 -13 1 362.61 822.25 95.19 o -8 -13 1 2001.52 2064.67 106.22 o -7 -13 1 1323.71 1295.27 84.88 o -6 -13 1 230.51 319.52 78.75 o -5 -13 1 14462.88 15422.26 350.79 o -4 -13 1 3447.52 3110.46 140.19 o -3 -13 1 3206.42 3476.27 147.74 o -2 -13 1 2353.65 2261.19 212.00 o -1 -13 1 286.18 148.37 48.51 o 0 -13 1 11059.34 11296.47 282.61 o 1 -13 1 1050.58 961.09 87.85 o 2 -13 1 3799.73 3903.71 162.73 o 3 -13 1 10695.47 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