# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' S_KAR_E234 in P2(1) (no. 4)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 209.34 _exptl_crystal_F_000 604.00 _reflns_d_resolution_high 0.6986 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.4140 _cell_length_b 14.2260 _cell_length_c 9.5510 _cell_angle_alpha 90.000 _cell_angle_beta 117.260 _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 0 -20 0 376.06 386.00 81.86 o 1 -20 0 1.30 67.07 44.47 o 2 -20 0 446.53 389.89 85.00 o 1 -19 0 600.54 644.70 67.84 o 2 -19 0 0.24 -38.38 42.44 o 3 -19 0 445.69 332.52 70.98 o 4 -19 0 1.80 -17.80 56.88 o 0 -18 0 931.89 882.65 101.28 o 1 -18 0 2.58 -16.24 28.07 o 2 -18 0 932.47 980.33 97.70 o 3 -18 0 5.87 -19.60 42.26 o 4 -18 0 503.81 497.11 79.28 o 5 -18 0 3.10 35.61 52.62 o 1 -17 0 1340.14 1384.18 78.93 o 2 -17 0 7.15 -30.86 30.86 o 3 -17 0 1226.63 1108.19 99.85 o 4 -17 0 11.28 23.15 41.77 o 5 -17 0 794.16 815.82 84.48 o 6 -17 0 12.98 39.01 45.13 o 0 -16 0 1541.14 1350.36 100.00 o 1 -16 0 0.02 -18.24 22.33 o 2 -16 0 1581.16 1550.60 82.03 o 3 -16 0 6.54 -18.93 32.53 o 4 -16 0 1079.54 1164.25 93.34 o 5 -16 0 12.09 19.66 34.12 o 6 -16 0 824.22 875.10 90.81 o 7 -16 0 10.66 19.00 52.42 o 1 -15 0 1839.42 1860.69 81.28 o 2 -15 0 4.42 -3.53 22.23 o 3 -15 0 2093.05 2063.63 116.39 o 4 -15 0 25.02 23.71 28.62 o 5 -15 0 1027.49 963.19 74.19 o 6 -15 0 21.84 14.65 35.96 o 7 -15 0 653.65 714.40 98.05 o 8 -15 0 14.67 6.51 62.72 o 0 -14 0 2194.96 2134.18 117.84 o 1 -14 0 11.05 -4.86 17.87 o 2 -14 0 2646.25 2529.96 85.98 o 3 -14 0 25.90 13.24 22.91 o 4 -14 0 1686.68 1656.61 105.37 o 5 -14 0 30.84 0.48 28.53 o 6 -14 0 1300.78 1254.53 98.03 o 7 -14 0 7.29 -40.41 42.50 o 8 -14 0 581.96 459.40 109.31 o 1 -13 0 2142.07 2092.39 75.35 o 2 -13 0 97.85 100.23 19.82 o 3 -13 0 2669.55 2701.05 94.10 o 4 -13 0 126.87 98.85 35.47 o 5 -13 0 2081.53 2083.54 165.97 o 6 -13 0 36.81 37.45 35.97 o 7 -13 0 1264.45 1303.24 153.24 o 8 -13 0 10.25 -6.06 54.13 o 9 -13 0 513.05 479.40 143.54 o 0 -12 0 4551.46 4359.72 150.77 o 1 -12 0 49.04 79.39 16.59 o 2 -12 0 3409.13 3423.09 79.75 o 3 -12 0 176.26 170.17 27.30 o 4 -12 0 1621.82 1679.06 88.81 o 5 -12 0 35.27 65.78 29.34 o 6 -12 0 2236.53 2220.96 145.16 o 7 -12 0 56.09 30.11 44.49 o 8 -12 0 949.03 680.83 117.45 o 9 -12 0 7.88 -8.23 62.64 o 1 -11 0 5591.02 5488.49 101.25 o 2 -11 0 95.43 109.44 17.64 o 3 -11 0 3691.93 3751.24 99.51 o 4 -11 0 203.99 220.13 35.23 o 5 -11 0 1860.97 1848.52 95.25 o 6 -11 0 33.38 10.40 30.53 o 7 -11 0 1320.40 1359.58 117.91 o 8 -11 0 33.07 -26.28 47.56 o 9 -11 0 834.02 929.02 142.75 o 10 -11 0 6.84 25.55 94.30 o 0 -10 0 8544.14 8721.69 182.71 o 1 -10 0 15.23 30.93 11.79 o 2 -10 0 7738.56 7614.23 121.62 o 3 -10 0 118.85 80.78 18.65 o 4 -10 0 4630.76 4708.32 135.35 o 5 -10 0 3.42 -8.89 23.30 o 6 -10 0 2505.55 2586.79 121.18 o 7 -10 0 141.86 138.87 40.32 o 8 -10 0 1170.92 1288.71 136.23 o 9 -10 0 13.55 32.42 47.99 o 10 -10 0 571.81 495.57 106.60 o 1 -9 0 6821.93 6719.23 99.62 o 2 -9 0 42.40 23.37 10.76 o 3 -9 0 6995.92 6911.67 119.37 o 4 -9 0 113.95 136.14 23.89 o 5 -9 0 4266.53 4405.57 137.77 o 6 -9 0 28.07 2.57 21.60 o 7 -9 0 1546.98 1583.05 107.55 o 8 -9 0 30.24 -27.36 34.01 o 9 -9 0 761.74 788.25 98.12 o 10 -9 0 12.49 13.85 58.26 o 0 -8 0 15601.96 15745.58 299.51 o 1 -8 0 0.38 -3.04 6.30 o 2 -8 0 9543.34 9468.27 136.49 o 3 -8 0 43.61 39.75 12.10 o 4 -8 0 6605.93 6470.33 131.29 o 5 -8 0 54.11 81.32 21.59 o 6 -8 0 4340.14 4598.49 151.01 o 7 -8 0 80.25 76.63 37.66 o 8 -8 0 2287.20 2280.91 153.86 o 9 -8 0 8.26 33.21 44.65 o 10 -8 0 631.13 702.12 229.71 o 1 -7 0 13272.72 13383.69 183.39 o 2 -7 0 58.21 50.59 10.40 o 3 -7 0 9209.20 9372.43 156.48 o 4 -7 0 30.73 26.45 13.09 o 5 -7 0 6063.61 6022.84 130.65 o 6 -7 0 114.28 92.56 30.71 o 7 -7 0 2770.95 2770.55 146.79 o 8 -7 0 24.61 12.16 34.10 o 9 -7 0 1439.47 1402.42 182.53 o 10 -7 0 22.48 77.12 79.20 o 11 -7 0 602.71 805.37 130.71 o 0 -6 0 13554.50 13809.90 308.61 o 1 -6 0 68.09 72.87 10.61 o 2 -6 0 12094.29 12129.93 204.77 o 3 -6 0 18.98 22.27 9.60 o 4 -6 0 8059.27 8051.06 139.28 o 5 -6 0 104.27 124.19 19.63 o 6 -6 0 5021.04 4929.30 140.29 o 7 -6 0 7.95 18.24 30.09 o 8 -6 0 3229.45 3420.47 167.01 o 9 -6 0 49.87 34.35 46.23 o 10 -6 0 1043.49 1021.68 131.38 o 11 -6 0 8.68 2.92 65.96 o 1 -5 0 8122.29 8396.18 155.42 o 2 -5 0 370.40 406.55 24.69 o 3 -5 0 10340.97 10479.69 191.71 o 4 -5 0 446.49 510.84 28.56 o 5 -5 0 7066.89 7108.70 145.27 o 6 -5 0 127.89 140.62 25.44 o 7 -5 0 2595.08 2537.58 103.52 o 8 -5 0 38.52 8.76 41.95 o 9 -5 0 1586.66 1566.84 153.01 o 10 -5 0 14.08 -17.82 49.55 o 11 -5 0 726.70 788.68 123.34 o 0 -4 0 17924.34 18864.47 522.91 o 1 -4 0 149.73 178.73 16.17 o 2 -4 0 9841.99 10245.17 200.70 o 3 -4 0 763.34 890.27 35.07 o 4 -4 0 7347.68 7507.39 140.66 o 5 -4 0 88.73 82.19 16.72 o 6 -4 0 5696.61 5437.19 152.63 o 7 -4 0 29.44 -1.08 20.83 o 8 -4 0 4107.69 3704.80 145.91 o 9 -4 0 5.85 -9.59 34.70 o 10 -4 0 1490.69 1524.26 175.36 o 11 -4 0 11.07 -39.52 55.65 o 1 -3 0 6938.25 6968.07 153.76 o 2 -3 0 272.86 349.04 22.80 o 3 -3 0 14290.94 14679.12 279.38 o 4 -3 0 455.10 528.58 33.11 o 5 -3 0 8220.99 8342.90 177.30 o 6 -3 0 48.36 33.21 21.58 o 7 -3 0 3644.68 3727.56 152.16 o 8 -3 0 18.14 1.28 31.02 o 9 -3 0 2640.13 2696.03 162.82 o 10 -3 0 16.57 20.33 42.95 o 11 -3 0 1069.79 938.04 140.24 o 0 -2 0 34650.71 36201.16 1153.15 o 1 -2 0 700.72 748.72 29.47 o 2 -2 0 19777.95 20659.32 548.77 o 3 -2 0 2292.36 2244.04 91.79 o 4 -2 0 21505.11 21837.58 493.15 o 5 -2 0 296.97 243.38 30.71 o 6 -2 0 8288.23 8507.76 225.97 o 7 -2 0 281.30 291.64 48.32 o 8 -2 0 4416.71 4586.71 223.62 o 9 -2 0 36.64 28.47 35.80 o 10 -2 0 1315.45 1270.83 118.81 o 11 -2 0 28.81 84.08 70.46 o 1 -1 0 33511.65 28722.34 1385.25 o 2 -1 0 3004.12 3735.34 203.93 o 3 -1 0 26459.28 26757.11 685.09 o 4 -1 0 954.79 1082.40 64.86 o 5 -1 0 13485.64 13800.97 357.36 o 6 -1 0 195.07 223.96 37.14 o 7 -1 0 5913.53 5680.39 199.45 o 8 -1 0 55.47 92.71 37.43 o 9 -1 0 2432.28 2707.32 162.53 o 10 -1 0 3.95 -31.31 47.62 o 11 -1 0 1059.60 1183.17 342.83 o 3 0 0 2243.01 2247.90 133.79 o 4 0 0 20863.06 21685.27 569.37 o 5 0 0 2.26 21.16 17.53 o 6 0 0 7707.28 8090.42 222.11 o 7 0 0 944.27 1021.59 83.54 o 8 0 0 4462.89 4464.48 182.77 o 9 0 0 192.26 103.24 55.15 o 10 0 0 1251.76 1211.43 145.81 o 11 0 0 39.71 77.01 79.90 o 3 1 0 26085.72 27528.94 1195.25 o 4 1 0 870.16 1035.20 110.43 o 5 1 0 12243.28 11810.73 274.73 o 6 1 0 147.83 133.34 33.06 o 7 1 0 5232.98 5198.56 186.73 o 8 1 0 40.74 70.09 43.73 o 9 1 0 2320.27 2285.20 188.55 o 10 1 0 0.93 -43.45 46.08 o 11 1 0 1032.37 1250.89 156.17 o 0 2 0 34574.20 35393.10 1727.15 o 1 2 0 709.75 748.83 48.78 o 3 2 0 2196.48 2369.60 143.08 o 4 2 0 21049.48 21837.22 584.24 o 5 2 0 245.01 258.92 30.78 o 6 2 0 7867.76 7692.79 196.49 o 7 2 0 223.80 243.11 45.27 o 8 2 0 3894.67 4093.48 179.09 o 9 2 0 18.35 21.52 43.28 o 10 2 0 1231.30 1219.68 148.67 o 11 2 0 22.97 88.37 67.63 o 1 3 0 7022.23 7406.16 258.72 o 2 3 0 298.52 288.48 41.81 o 3 3 0 13987.51 13692.24 666.61 o 4 3 0 444.21 512.31 39.25 o 5 3 0 8148.60 8087.60 192.96 o 6 3 0 29.63 27.33 19.95 o 7 3 0 3614.06 3555.53 256.99 o 8 3 0 17.65 9.93 29.78 o 9 3 0 2390.26 2433.56 197.46 o 10 3 0 5.16 -20.16 47.68 o 11 3 0 973.42 978.56 142.91 o 0 4 0 21309.78 22130.56 973.21 o 1 4 0 159.38 132.39 25.09 o 2 4 0 9863.71 10183.12 517.03 o 3 4 0 708.94 813.07 66.30 o 4 4 0 6685.78 6252.15 178.30 o 5 4 0 111.65 81.64 22.07 o 6 4 0 5650.68 5774.71 171.45 o 7 4 0 51.70 40.36 39.11 o 8 4 0 4049.13 4192.39 176.87 o 9 4 0 9.54 29.70 39.37 o 10 4 0 1470.45 1522.46 163.95 o 11 4 0 5.41 9.40 60.45 o 1 5 0 7988.83 8180.50 426.91 o 2 5 0 392.90 378.13 46.92 o 3 5 0 11022.22 10500.18 303.91 o 4 5 0 490.88 556.21 58.20 o 5 5 0 7131.51 7069.93 195.53 o 6 5 0 165.14 194.92 41.47 o 7 5 0 2977.20 2896.38 117.91 o 8 5 0 53.48 71.21 39.24 o 9 5 0 1629.02 2126.11 149.06 o 10 5 0 22.29 43.46 48.34 o 11 5 0 739.09 859.52 138.43 o 1 6 0 74.12 102.20 27.87 o 2 6 0 12202.27 12021.21 290.87 o 3 6 0 22.65 16.26 18.17 o 4 6 0 8647.57 8431.66 214.83 o 5 6 0 135.82 179.72 31.16 o 6 6 0 4952.43 5154.99 160.03 o 7 6 0 15.92 3.11 23.02 o 8 6 0 3277.66 3215.59 169.15 o 9 6 0 68.49 63.26 48.32 o 10 6 0 998.02 1071.81 114.56 o 11 6 0 17.86 -23.23 93.37 o 2 7 0 68.90 71.17 17.78 o 3 7 0 9273.22 9385.72 237.78 o 4 7 0 42.96 36.62 17.26 o 5 7 0 5969.09 5984.66 173.44 o 6 7 0 124.45 82.06 28.66 o 7 7 0 2870.28 2924.84 138.84 o 8 7 0 27.25 14.90 37.94 o 9 7 0 1448.37 1564.07 158.27 o 10 7 0 36.90 -32.23 52.68 o 11 7 0 692.20 859.26 290.10 o 1 8 0 0.78 -0.46 18.58 o 2 8 0 8861.35 8772.12 256.76 o 3 8 0 34.56 63.73 20.35 o 4 8 0 6431.24 6148.68 201.15 o 5 8 0 74.67 71.33 27.48 o 6 8 0 4154.65 4343.35 171.10 o 7 8 0 54.48 50.00 36.29 o 8 8 0 2389.97 2680.28 215.83 o 9 8 0 1.65 6.37 49.85 o 10 8 0 630.70 674.03 139.59 o 11 8 0 8.64 -35.75 68.47 o 1 9 0 6280.41 5974.88 324.25 o 2 9 0 50.41 41.63 13.64 o 3 9 0 7151.05 6875.57 211.61 o 4 9 0 122.09 104.22 32.04 o 5 9 0 4344.87 4421.50 262.46 o 6 9 0 26.34 14.01 29.71 o 7 9 0 1502.25 1723.71 136.71 o 8 9 0 21.37 20.24 41.19 o 9 9 0 762.23 789.50 117.92 o 10 9 0 17.01 50.16 67.26 o 0 10 0 8248.28 7984.00 403.68 o 1 10 0 17.57 37.91 14.69 o 2 10 0 7716.98 7614.01 191.74 o 3 10 0 101.69 63.33 22.62 o 4 10 0 4459.21 4529.43 162.51 o 5 10 0 0.44 18.00 25.22 o 6 10 0 2536.35 2588.15 250.79 o 7 10 0 110.07 109.54 44.43 o 8 10 0 1191.55 1573.79 146.60 o 9 10 0 6.93 25.29 59.84 o 10 10 0 504.35 863.22 135.74 o 1 11 0 6100.48 5844.21 205.30 o 2 11 0 93.89 77.82 29.00 o 3 11 0 3477.77 3544.16 162.90 o 4 11 0 179.28 162.32 35.18 o 5 11 0 1835.89 2002.44 128.26 o 6 11 0 27.06 50.01 36.07 o 7 11 0 1265.35 1616.30 178.43 o 8 11 0 35.20 102.56 50.90 o 9 11 0 763.42 1017.19 139.27 o 10 11 0 5.26 68.09 73.24 o 0 12 0 5060.70 4972.87 240.17 o 1 12 0 48.06 35.08 21.98 o 2 12 0 3578.55 3407.30 149.29 o 3 12 0 157.62 128.75 47.38 o 4 12 0 1551.34 1530.34 238.08 o 5 12 0 29.86 15.59 34.90 o 6 12 0 2206.57 2354.56 144.19 o 7 12 0 49.40 117.05 48.94 o 8 12 0 957.83 1086.14 112.72 o 9 12 0 5.98 -9.32 57.87 o 1 13 0 2158.42 2046.29 139.83 o 2 13 0 100.97 120.03 36.21 o 3 13 0 2904.87 2820.41 215.55 o 4 13 0 126.89 96.40 43.28 o 5 13 0 2190.22 2254.46 181.87 o 6 13 0 35.30 105.57 107.08 o 7 13 0 1225.21 1356.99 152.65 o 8 13 0 11.15 -38.05 55.22 o 9 13 0 508.08 481.73 147.26 o 1 14 0 11.78 20.90 31.12 o 2 14 0 2580.24 2141.85 154.69 o 3 14 0 30.72 11.09 31.50 o 4 14 0 1870.17 1793.52 139.39 o 5 14 0 37.66 57.58 95.69 o 6 14 0 1346.18 1190.82 132.69 o 7 14 0 7.11 -22.94 83.38 o 8 14 0 644.31 828.80 138.05 o 2 15 0 4.25 -11.33 27.29 o 3 15 0 2086.27 1883.75 126.40 o 4 15 0 25.37 62.45 43.74 o 5 15 0 972.44 838.51 103.59 o 6 15 0 25.29 -4.85 104.29 o 7 15 0 699.35 803.17 124.39 o 8 15 0 20.71 -17.86 71.75 o 3 16 0 6.40 -3.22 37.45 o 4 16 0 1124.12 1008.12 150.74 o 5 16 0 17.75 40.20 48.62 o 6 16 0 868.11 843.37 119.69 o 7 16 0 16.54 55.38 67.63 o 3 17 0 1291.24 1440.99 161.19 o 4 17 0 14.71 14.75 47.42 o 5 17 0 818.06 885.18 371.40 o 6 17 0 9.80 -36.53 67.36 o 4 18 0 499.52 434.17 80.83 o 5 18 0 2.52 10.89 56.12 o -2 -20 1 241.52 195.81 60.91 o -1 -20 1 143.39 190.38 53.49 o 0 -20 1 236.80 187.40 54.28 o 1 -20 1 177.79 265.08 80.71 o -4 -19 1 201.05 146.40 96.69 o -3 -19 1 220.63 214.39 75.10 o -2 -19 1 276.77 331.61 62.78 o -1 -19 1 259.10 289.70 50.78 o 0 -19 1 292.50 324.04 51.87 o 1 -19 1 347.17 366.96 69.45 o 2 -19 1 293.92 244.91 63.57 o 3 -19 1 224.20 237.45 77.06 o -5 -18 1 165.18 146.10 57.73 o -4 -18 1 277.64 247.50 60.16 o -3 -18 1 416.11 473.67 86.40 o -2 -18 1 516.56 628.30 58.41 o -1 -18 1 388.55 483.80 89.42 o 0 -18 1 406.53 521.68 55.11 o 1 -18 1 381.86 365.35 51.13 o 2 -18 1 356.46 423.87 71.82 o 3 -18 1 213.54 270.63 58.89 o 4 -18 1 244.23 353.63 66.75 o 5 -18 1 178.12 352.80 102.69 o -6 -17 1 368.68 454.07 59.20 o -5 -17 1 405.96 590.88 79.04 o -4 -17 1 439.31 355.93 66.03 o -3 -17 1 544.70 483.06 68.71 o -2 -17 1 433.27 438.76 67.42 o -1 -17 1 569.68 628.36 71.57 o 0 -17 1 433.40 449.12 49.77 o 1 -17 1 634.79 520.54 53.04 o 2 -17 1 365.85 365.59 54.98 o 3 -17 1 568.16 691.14 80.93 o 4 -17 1 253.34 206.94 53.37 o 5 -17 1 405.72 437.24 77.91 o 6 -17 1 125.71 43.49 69.52 o -7 -16 1 339.99 422.67 64.34 o -6 -16 1 472.69 550.54 60.90 o -5 -16 1 444.05 484.13 54.45 o -4 -16 1 691.80 686.17 80.18 o -3 -16 1 755.08 691.46 68.50 o -2 -16 1 868.56 788.14 58.40 o -1 -16 1 600.18 605.59 52.42 o 0 -16 1 905.15 809.10 72.79 o 1 -16 1 651.40 612.79 50.85 o 2 -16 1 920.73 949.24 94.93 o 3 -16 1 373.06 455.83 64.03 o 4 -16 1 451.94 443.91 65.66 o 5 -16 1 292.22 335.70 58.56 o 6 -16 1 449.10 454.18 74.89 o -8 -15 1 253.48 257.58 71.30 o -7 -15 1 334.46 334.59 62.21 o -6 -15 1 526.68 531.82 69.76 o -5 -15 1 789.60 793.74 64.79 o -4 -15 1 715.94 699.59 58.49 o -3 -15 1 1314.52 1364.82 89.85 o -2 -15 1 906.15 899.89 62.43 o -1 -15 1 872.56 824.64 56.93 o 0 -15 1 936.06 912.99 59.12 o 1 -15 1 1053.64 1128.09 60.09 o 2 -15 1 733.68 746.20 65.68 o 3 -15 1 1157.34 1283.06 118.41 o 4 -15 1 320.61 284.10 44.55 o 5 -15 1 682.63 626.99 88.51 o 6 -15 1 326.81 376.13 72.21 o 7 -15 1 372.00 416.20 87.25 o -9 -14 1 276.56 440.38 136.11 o -8 -14 1 186.75 210.20 64.46 o -7 -14 1 432.70 500.34 108.69 o -6 -14 1 623.47 693.58 67.39 o -5 -14 1 604.94 664.41 57.76 o -4 -14 1 1394.96 1463.72 81.58 o -3 -14 1 925.35 1021.45 63.30 o -2 -14 1 1728.58 1660.08 78.20 o -1 -14 1 1362.03 1352.98 66.45 o 0 -14 1 1464.15 1445.79 64.88 o 1 -14 1 969.76 994.91 54.52 o 2 -14 1 1742.99 1722.39 77.39 o 3 -14 1 407.25 439.90 44.26 o 4 -14 1 900.30 989.82 82.67 o 5 -14 1 464.71 376.84 59.35 o 6 -14 1 901.50 906.69 102.97 o 7 -14 1 231.50 209.19 68.25 o 8 -14 1 328.53 312.17 123.57 o -9 -13 1 202.59 206.10 88.78 o -8 -13 1 472.56 518.22 84.14 o -7 -13 1 645.15 659.17 94.41 o -6 -13 1 856.15 954.66 75.44 o -5 -13 1 687.91 822.25 67.44 o -4 -13 1 815.50 770.09 52.81 o -3 -13 1 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