# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I1 _shelx_title ' nori141 in P-1 03/08/29 11:38:33 046 KENX' _shelx_refln_list_code 4 _shelx_F_calc_maximum 376.92 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.8301 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.2972 _cell_length_b 12.7313 _cell_length_c 15.7612 _cell_angle_alpha 98.266 _cell_angle_beta 98.963 _cell_angle_gamma 105.187 _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 1 0 0 220.94 320.40 16.20 o 2 0 0 60760.60 69220.09 344.01 o 3 0 0 1749.87 1660.74 61.26 o 4 0 0 2469.19 2143.38 149.40 o 5 0 0 4033.10 3607.37 287.80 o 6 0 0 9307.13 10440.35 305.16 o 7 0 0 1278.52 1491.62 146.10 o 8 0 0 606.96 974.60 135.61 o -8 1 0 417.46 478.93 109.27 o -7 1 0 33.34 36.34 58.58 o -6 1 0 2920.66 3540.25 182.65 o -5 1 0 1852.49 1697.50 63.89 o -4 1 0 35248.21 35057.09 301.70 o -3 1 0 5670.11 5970.43 117.84 o -2 1 0 29324.37 31412.12 230.52 o -1 1 0 173.86 119.63 13.52 o 1 1 0 35414.62 41194.26 281.47 o 2 1 0 25369.70 29786.25 1638.34 o 3 1 0 21098.39 21446.97 1055.46 o 4 1 0 3570.05 3564.64 212.22 o 5 1 0 959.43 1099.36 101.98 o 6 1 0 17.19 -23.29 42.01 o 7 1 0 1149.54 1329.80 135.88 o 8 1 0 77.32 116.49 76.04 o -8 2 0 1044.36 1236.80 140.70 o -7 2 0 2408.62 2966.35 182.97 o -6 2 0 1456.33 1191.94 67.27 o -5 2 0 325.96 241.86 32.42 o -4 2 0 98.13 102.50 30.36 o -3 2 0 18625.91 20235.22 229.07 o -2 2 0 7129.20 7087.75 116.55 o -1 2 0 72947.36 80568.43 7923.44 o 0 2 0 674.35 1099.64 41.58 o 1 2 0 5962.13 6779.36 120.10 o 2 2 0 3304.23 3818.00 112.52 o 3 2 0 6708.92 5914.73 254.03 o 4 2 0 495.20 514.12 68.63 o 5 2 0 9330.83 10964.10 290.17 o 6 2 0 303.04 354.94 81.65 o 7 2 0 624.57 926.32 119.21 o -8 3 0 4.68 -12.24 63.74 o -7 3 0 1544.14 1516.24 135.83 o -6 3 0 105.81 193.08 34.86 o -5 3 0 15156.79 14747.86 185.73 o -4 3 0 3466.10 3619.08 117.84 o -3 3 0 17012.81 17835.67 228.11 o -2 3 0 243.46 242.61 22.80 o -1 3 0 14332.16 15079.89 981.71 o 0 3 0 4748.06 5290.47 193.48 o 1 3 0 21040.28 22479.05 248.26 o 2 3 0 17852.82 17632.07 253.25 o 3 3 0 4281.52 4493.13 150.57 o 4 3 0 164.73 228.94 53.81 o 5 3 0 501.81 549.95 82.83 o 6 3 0 1640.39 1819.85 143.80 o 7 3 0 316.24 480.57 105.62 o -7 4 0 699.91 531.21 59.29 o -6 4 0 71.39 12.23 30.38 o -5 4 0 433.72 441.19 47.53 o -4 4 0 11605.10 11450.63 214.40 o -3 4 0 10588.95 10970.71 188.93 o -2 4 0 53517.18 53786.32 4392.38 o -1 4 0 986.47 1054.54 100.06 o 0 4 0 1368.81 1383.49 38.09 o 1 4 0 246.84 227.09 36.53 o 2 4 0 15200.02 14817.41 249.87 o 3 4 0 50.82 149.04 40.81 o 4 4 0 13037.63 13366.24 300.00 o 5 4 0 51.18 63.79 48.50 o 6 4 0 545.18 616.23 99.67 o 7 4 0 2.40 62.35 71.65 o -8 5 0 1129.23 1201.93 87.45 o -7 5 0 13.18 9.07 30.16 o -6 5 0 9357.08 8537.87 168.76 o -5 5 0 116.25 132.09 46.45 o -4 5 0 3011.23 2659.25 116.07 o -3 5 0 21.62 12.02 14.45 o -2 5 0 15091.33 14855.13 1741.03 o -1 5 0 4982.44 4597.69 423.42 o 0 5 0 34653.22 37367.89 1260.15 o 1 5 0 7693.42 7464.16 175.39 o 2 5 0 4719.79 4757.67 154.44 o 3 5 0 109.21 178.18 46.64 o 4 5 0 604.89 489.44 75.04 o 5 5 0 1623.40 1874.66 140.25 o 6 5 0 660.34 859.87 118.13 o 7 5 0 794.48 944.72 131.35 o -8 6 0 456.48 401.61 61.81 o -7 6 0 9.29 -31.62 32.31 o -6 6 0 749.23 643.55 63.95 o -5 6 0 7817.68 7190.11 146.48 o -4 6 0 12719.38 12589.14 173.61 o -3 6 0 26300.76 27237.79 2262.37 o -2 6 0 6143.63 6369.56 402.54 o -1 6 0 714.22 785.22 28.94 o 0 6 0 762.94 829.46 35.27 o 1 6 0 15894.94 14817.09 268.25 o 2 6 0 491.53 608.44 66.95 o 3 6 0 13377.56 13908.21 302.74 o 4 6 0 3.28 -8.71 36.33 o 5 6 0 650.58 693.86 98.46 o 6 6 0 15.22 66.88 63.66 o -8 7 0 100.41 63.64 42.88 o -7 7 0 5140.17 4849.21 147.96 o -6 7 0 40.83 50.53 31.88 o -5 7 0 712.90 689.26 62.88 o -4 7 0 10.35 3.62 15.71 o -3 7 0 12299.20 12172.37 632.79 o -2 7 0 2549.75 2828.51 193.71 o -1 7 0 31583.47 32718.23 1793.32 o 0 7 0 1876.17 1947.31 99.65 o 1 7 0 2671.03 2985.05 133.32 o 2 7 0 153.79 206.07 50.91 o 3 7 0 1609.92 1598.63 116.91 o 4 7 0 2292.00 2370.05 149.76 o 5 7 0 1510.45 1561.93 137.61 o 6 7 0 707.72 764.54 113.75 o -8 8 0 9.76 -0.62 40.26 o -7 8 0 849.08 789.82 77.50 o -6 8 0 2547.77 2523.24 105.89 o -5 8 0 8164.67 8242.06 165.91 o -4 8 0 8195.08 7886.77 428.05 o -3 8 0 2969.58 2934.50 313.15 o -2 8 0 142.97 185.75 23.19 o -1 8 0 143.92 125.93 15.56 o 0 8 0 11571.07 11065.20 514.82 o 1 8 0 2205.71 2304.86 79.70 o 2 8 0 9950.08 9536.46 262.93 o 3 8 0 262.73 282.09 66.96 o 4 8 0 191.33 242.52 71.90 o 5 8 0 13.92 10.63 54.57 o -8 9 0 1493.22 1624.15 147.34 o -7 9 0 82.56 75.04 42.79 o -6 9 0 123.55 133.40 46.72 o -5 9 0 35.57 7.31 27.79 o -4 9 0 8118.16 7899.56 456.12 o -3 9 0 62.20 53.48 19.50 o -2 9 0 15903.72 16513.27 1054.64 o -1 9 0 67.68 55.78 16.67 o 0 9 0 1250.93 1331.57 63.57 o 1 9 0 467.55 479.31 45.72 o 2 9 0 2419.14 2304.14 92.19 o 3 9 0 1259.04 1234.23 116.70 o 4 9 0 2160.58 2374.73 165.07 o 5 9 0 242.78 274.58 85.05 o -7 10 0 410.54 429.27 61.88 o -6 10 0 4071.78 4407.55 141.78 o -5 10 0 1208.05 1259.39 112.22 o -4 10 0 1547.57 1554.02 90.24 o -3 10 0 1156.17 1054.67 96.11 o -2 10 0 1043.59 1085.18 51.33 o -1 10 0 7918.96 8287.44 190.55 o 0 10 0 2906.57 2888.81 156.21 o 1 10 0 4413.78 4146.68 118.56 o 2 10 0 616.34 636.79 57.60 o 3 10 0 16.42 18.24 30.37 o 4 10 0 6.40 24.57 35.54 o -7 11 0 12.28 -15.26 39.48 o -6 11 0 96.58 151.51 44.56 o -5 11 0 2516.17 2475.87 175.68 o -4 11 0 274.75 357.31 39.35 o -3 11 0 5372.29 5674.53 392.53 o -2 11 0 148.63 182.45 37.42 o -1 11 0 83.75 156.44 54.59 o 0 11 0 71.68 99.90 50.08 o 1 11 0 2472.62 2306.70 152.50 o 2 11 0 249.08 297.35 47.35 o 3 11 0 1945.01 2092.93 105.44 o -7 12 0 1650.15 1956.98 113.43 o -6 12 0 223.52 229.26 51.94 o -5 12 0 179.85 251.87 42.00 o -4 12 0 248.57 245.03 36.82 o -3 12 0 1285.01 1164.38 154.86 o -2 12 0 3205.65 2849.80 173.62 o -1 12 0 3281.34 3134.17 179.58 o 0 12 0 1470.10 1438.39 127.87 o 1 12 0 621.52 668.39 96.06 o 2 12 0 126.09 137.36 62.96 o 3 12 0 4.93 81.80 59.15 o -6 13 0 2176.46 2397.46 173.62 o -5 13 0 437.25 574.19 70.29 o -4 13 0 3376.55 3625.37 324.27 o -3 13 0 246.45 327.94 71.16 o -2 13 0 5.03 43.48 45.22 o -1 13 0 100.58 122.31 56.87 o 0 13 0 3252.73 2942.49 186.68 o 1 13 0 67.38 78.89 55.65 o 2 13 0 1752.47 1991.38 163.62 o -5 14 0 345.91 295.21 58.50 o -4 14 0 1352.64 1398.60 147.99 o -3 14 0 869.99 715.53 104.69 o -2 14 0 2412.10 2151.62 167.65 o -1 14 0 264.15 267.09 76.51 o 0 14 0 378.46 363.05 85.55 o -3 15 0 112.26 125.51 65.92 o -2 15 0 57.54 91.40 56.58 o 1 -15 1 343.49 412.38 90.76 o 2 -15 1 126.45 152.94 66.27 o 3 -15 1 2505.64 2710.84 193.61 o -1 -14 1 1291.83 1422.88 141.59 o 0 -14 1 665.42 721.43 102.69 o 1 -14 1 1684.86 1559.96 142.57 o 2 -14 1 68.90 61.79 51.23 o 3 -14 1 125.15 100.58 55.99 o 4 -14 1 810.06 954.61 83.77 o 5 -14 1 515.92 459.14 66.65 o -2 -13 1 297.89 299.97 81.25 o -1 -13 1 211.30 198.46 70.85 o 0 -13 1 1249.26 1471.28 133.51 o 1 -13 1 49.90 32.29 42.74 o 2 -13 1 5906.26 5559.51 247.13 o 3 -13 1 115.93 106.12 38.06 o 4 -13 1 1770.44 1759.63 165.73 o 5 -13 1 162.98 123.09 45.24 o 6 -13 1 391.78 525.35 101.03 o -3 -12 1 140.32 293.27 82.34 o -2 -12 1 2955.35 3024.71 186.03 o -1 -12 1 505.79 460.36 84.63 o 0 -12 1 2396.66 2191.27 152.98 o 1 -12 1 0.04 -9.30 34.29 o 2 -12 1 291.10 353.38 48.03 o 3 -12 1 1264.36 1419.73 84.35 o 4 -12 1 2775.53 2945.05 191.19 o 5 -12 1 2462.74 2505.95 439.61 o 6 -12 1 708.03 879.69 117.91 o 7 -12 1 138.26 110.79 73.68 o -4 -11 1 531.58 550.10 67.23 o -3 -11 1 114.44 110.08 40.56 o -2 -11 1 18.27 16.55 27.91 o -1 -11 1 1001.94 1083.71 106.72 o 0 -11 1 657.83 534.43 79.41 o 1 -11 1 6037.36 5625.77 221.82 o 2 -11 1 511.23 453.42 103.42 o 3 -11 1 1333.55 1493.87 147.52 o 4 -11 1 12.94 -4.61 26.08 o 5 -11 1 502.90 554.37 51.98 o 6 -11 1 4.31 21.27 54.86 o 7 -11 1 1776.14 2027.17 163.14 o -4 -10 1 55.74 84.94 38.20 o -3 -10 1 3461.16 3564.36 126.50 o -2 -10 1 150.52 198.02 38.91 o -1 -10 1 2366.55 2233.24 89.33 o 0 -10 1 47.19 72.78 42.15 o 1 -10 1 97.18 89.63 27.74 o 2 -10 1 2943.28 3229.18 241.97 o 3 -10 1 4821.48 5059.69 246.16 o 4 -10 1 3453.65 3473.60 190.07 o 5 -10 1 985.43 1023.45 72.78 o 6 -10 1 428.16 357.56 57.51 o 7 -10 1 6.41 20.38 58.26 o -5 -9 1 741.54 770.44 77.23 o -4 -9 1 11.39 12.83 30.26 o -3 -9 1 5.08 13.53 36.74 o -2 -9 1 3478.32 3398.13 109.47 o -1 -9 1 3481.69 3254.08 99.69 o 0 -9 1 13598.24 13131.14 182.18 o 1 -9 1 2546.08 2331.20 224.64 o 2 -9 1 2096.17 2077.15 302.66 o 3 -9 1 65.18 62.59 20.88 o 4 -9 1 4926.16 5252.55 308.12 o 5 -9 1 111.37 106.87 33.29 o 6 -9 1 6167.60 6307.13 164.89 o 7 -9 1 0.95 -11.29 53.80 o 8 -9 1 493.20 546.10 103.49 o -5 -8 1 85.77 95.31 59.70 o -4 -8 1 4731.79 4789.91 208.60 o -3 -8 1 90.35 112.59 32.12 o -2 -8 1 2705.35 2315.99 209.33 o -1 -8 1 256.06 287.95 34.28 o 0 -8 1 5575.88 5894.77 268.32 o 1 -8 1 552.81 619.67 57.06 o 2 -8 1 23579.49 24528.55 1358.02 o 3 -8 1 3871.36 3977.97 360.54 o 4 -8 1 5570.10 5358.19 382.89 o 5 -8 1 130.93 130.20 39.04 o 6 -8 1 517.93 516.21 60.44 o 7 -8 1 946.42 877.66 79.93 o 8 -8 1 924.95 1082.03 127.45 o -6 -7 1 529.39 648.50 103.74 o -5 -7 1 20.37 36.01 51.70 o -4 -7 1 631.96 766.12 92.34 o -3 -7 1 3946.20 4110.75 171.68 o -2 -7 1 9331.16 8854.72 229.88 o -1 -7 1 14948.42 14913.55 275.34 o 0 -7 1 6528.78 6550.46 293.60 o 1 -7 1 120.85 83.31 15.32 o 2 -7 1 471.98 518.91 38.85 o 3 -7 1 11686.26 11684.77 661.12 o 4 -7 1 1112.33 1087.72 60.15 o 5 -7 1 14544.08 14277.03 210.36 o 6 -7 1 246.95 216.00 43.04 o 7 -7 1 723.29 756.07 76.10 o 8 -7 1 6.86 -9.32 55.26 o -6 -6 1 392.74 436.82 93.64 o -5 -6 1 4199.71 4123.33 194.74 o -4 -6 1 493.16 427.34 71.22 o -3 -6 1 1299.83 1216.49 94.16 o -2 -6 1 660.30 668.34 65.14 o -1 -6 1 11976.13 12502.27 407.23 o 0 -6 1 402.04 484.57 26.34 o 1 -6 1 39064.61 38459.23 2779.35 o 2 -6 1 2642.23 2726.78 138.43 o 3 -6 1 7364.02 7370.67 155.21 o 4 -6 1 47.24 20.77 23.95 o 5 -6 1 2190.83 1929.89 84.15 o 6 -6 1 1910.33 1707.45 85.66 o 7 -6 1 2966.09 3048.85 117.52 o 8 -6 1 925.83 891.36 118.82 o -6 -5 1 20.12 20.46 53.99 o -5 -5 1 1222.81 1190.28 110.10 o -4 -5 1 2252.12 2380.37 131.22 o -3 -5 1 15013.38 15005.38 284.85 o -2 -5 1 9090.71 9386.06 205.22 o -1 -5 1 9756.63 9770.49 371.90 o 0 -5 1 793.20 667.06 53.05 o 1 -5 1 1162.97 1135.23 85.23 o 2 -5 1 18635.62 19597.13 1093.59 o 3 -5 1 8012.45 8023.60 122.65 o 4 -5 1 21254.73 20000.23 211.56 o 5 -5 1 936.79 928.47 58.38 o 6 -5 1 901.76 787.98 74.34 o 7 -5 1 12.73 -6.45 43.81 o 8 -5 1 1017.25 1037.72 121.52 o -7 -4 1 526.37 706.44 109.28 o -6 -4 1 3076.68 3499.46 189.74 o -5 -4 1 385.19 470.53 77.06 o -4 -4 1 842.04 789.54 79.85 o -3 -4 1 125.79 137.58 37.16 o -2 -4 1 12515.24 13116.21 223.11 o -1 -4 1 367.31 284.69 35.55 o 0 -4 1 50727.45 49922.08 2126.32 o 1 -4 1 10980.58 11167.15 632.03 o 2 -4 1 5816.56 6269.50 229.72 o 3 -4 1 1316.62 1435.60 52.20 o 4 -4 1 7368.69 7040.24 123.39 o 5 -4 1 1166.75 939.76 57.97 o 6 -4 1 6017.85 5661.20 133.87 o 7 -4 1 965.04 846.44 101.38 o -7 -3 1 11.20 15.41 59.65 o -6 -3 1 1243.91 1450.84 129.71 o -5 -3 1 1209.52 1315.18 107.56 o -4 -3 1 13867.71 14357.49 285.17 o -3 -3 1 1770.87 1858.22 93.98 o -2 -3 1 3080.76 2858.34 98.17 o -1 -3 1 1437.24 1677.67 65.61 o 0 -3 1 4082.81 5056.48 213.68 o 1 -3 1 48139.32 52112.39 2798.27 o 2 -3 1 27925.17 31064.16 191.73 o 3 -3 1 14474.65 14649.71 149.27 o 4 -3 1 4203.25 4236.93 92.44 o 5 -3 1 248.34 229.45 35.22 o 6 -3 1 3.58 0.51 23.91 o 7 -3 1 2560.37 2328.94 141.86 o 8 -3 1 84.64 107.87 69.84 o -7 -2 1 1318.76 1616.25 146.54 o -6 -2 1 752.24 729.51 99.61 o -5 -2 1 9.07 2.10 40.07 o -4 -2 1 171.91 205.57 29.86 o -3 -2 1 18412.53 19627.08 914.76 o -2 -2 1 6527.69 6740.57 269.38 o -1 -2 1 57831.30 63487.12 363.20 o 0 -2 1 138.64 92.75 8.12 o 1 -2 1 6303.86 6890.79 59.89 o 2 -2 1 132.15 110.01 14.23 o 3 -2 1 11344.41 10776.17 219.24 o 4 -2 1 1088.99 863.72 44.93 o 5 -2 1 11008.73 10063.87 149.38 o 6 -2 1 655.31 511.44 71.91 o 7 -2 1 523.49 697.44 110.22 o 8 -2 1 3.03 14.42 64.10 o -8 -1 1 1.26 5.37 56.88 o -7 -1 1 1940.55 2483.86 174.26 o -6 -1 1 108.69 165.04 62.58 o -5 -1 1 14660.30 15873.15 327.41 o -4 -1 1 1262.20 1405.74 217.99 o -3 -1 1 6984.61 6923.09 474.75 o -2 -1 1 154.42 170.75 16.50 o -1 -1 1 24001.43 29524.87 317.74 o 1 -1 1 53826.73 59621.24 316.93 o 2 -1 1 43216.70 46424.98 976.18 o 3 -1 1 6725.60 6599.91 90.22 o 4 -1 1 587.61 496.03 40.26 o 5 -1 1 836.34 731.66 55.40 o 6 -1 1 5313.01 5683.00 233.75 o 7 -1 1 641.73 811.51 113.34 o 8 -1 1 1559.36 1888.53 172.01 o -8 0 1 646.38 763.87 125.68 o -7 0 1 804.87 860.86 111.78 o -6 0 1 780.98 910.10 105.54 o -5 0 1 1002.29 1073.87 160.38 o -4 0 1 31538.83 33707.99 2242.78 o -3 0 1 9220.63 9473.11 137.99 o -2 0 1 142067.48 161189.89 604.52 o 1 0 1 1302.91 1163.02 33.82 o 2 0 1 22769.37 22034.09 136.06 o 3 0 1 1702.79 1377.83 77.59 o 4 0 1 25228.81 25674.72 1895.86 o 5 0 1 261.97 205.50 32.50 o 6 0 1 518.17 661.78 101.95 o 7 0 1 4.21 53.03 57.03 o 8 0 1 632.65 831.55 128.19 o -8 1 1 2037.50 2404.71 182.32 o -7 1 1 28.94 87.71 60.32 o -6 1 1 12099.99 11046.36 782.17 o -5 1 1 5.62 7.46 24.19 o -4 1 1 2247.27 1839.52 84.63 o -3 1 1 898.26 998.03 52.59 o -2 1 1 39116.56 42758.12 274.37 o -1 1 1 25334.51 26845.85 1568.94 o 0 1 1 69904.73 50859.13 19382.04 o 1 1 1 15215.77 18334.28 198.77 o 2 1 1 4748.43 4673.79 436.63 o 3 1 1 24.30 30.24 13.79 o 4 1 1 4596.55 4205.78 385.36 o 5 1 1 6489.46 6663.61 230.52 o 6 1 1 2150.71 2354.41 160.08 o 7 1 1 1665.03 1749.09 154.44 o 8 1 1 88.12 103.52 75.99 o -8 2 1 167.28 203.38 79.23 o -6 2 1 2029.01 1767.46 77.56 o -5 2 1 7393.45 7441.43 178.13 o -4 2 1 14113.27 13663.18 213.76 o -3 2 1 21154.04 22394.26 241.00 o -2 2 1 99.30 74.97 18.62 o -1 2 1 601.02 532.55 57.24 o 0 2 1 6546.80 6576.86 494.34 o 1 2 1 21670.85 23462.09 245.19 o 2 2 1 1877.34 2257.85 94.79 o 3 2 1 20481.80 20257.92 1836.54 o 4 2 1 0.67 42.59 36.07 o 5 2 1 202.08 324.19 72.38 o 6 2 1 1.50 7.55 44.95 o 7 2 1 1304.56 1477.07 145.71 o -7 3 1 3421.78 3307.28 114.51 o -6 3 1 11.21 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