# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' kmos8 in P -3 1 c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 783.60 _exptl_crystal_F_000 1558.24 _reflns_d_resolution_high 0.5556 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z+1/2' 'x, x-y, -z+1/2' '-x+y, y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' '-x, -x+y, z-1/2' 'x-y, -y, z-1/2' _cell_length_a 9.3664 _cell_length_b 9.3664 _cell_length_c 16.2981 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 -1 2 0 19274.10 20893.89 311.03 o 0 2 0 538.01 920.01 19.33 o -1 3 0 13412.83 13216.26 139.77 o 0 3 0 7853.68 7673.75 125.77 o -2 4 0 134682.34 132787.20 1946.19 o -1 4 0 14405.56 12851.05 134.46 o 0 4 0 4384.14 4595.84 69.49 o -2 5 0 12193.48 9854.36 114.59 o -1 5 0 4501.02 3746.50 47.09 o 0 5 0 25590.49 26516.62 529.82 o -3 6 0 49.18 2.50 10.21 o -2 6 0 5.80 102.47 6.11 o -1 6 0 23165.90 23497.30 320.29 o 0 6 0 418098.44 425929.00 8674.24 o -3 7 0 1290.98 1000.17 17.86 o -2 7 0 9251.83 8371.75 112.02 o -1 7 0 37243.79 37192.99 532.49 o 0 7 0 53108.13 50331.28 1033.17 o -4 8 0 41249.95 42060.50 865.15 o -3 8 0 1487.86 1275.97 24.94 o -2 8 0 361.59 401.38 13.21 o -1 8 0 13956.69 14298.21 203.75 o 0 8 0 6.51 120.72 14.32 o -4 9 0 12522.25 12106.73 187.83 o -3 9 0 2310.22 2270.39 41.09 o -2 9 0 1888.03 1992.29 38.18 o -1 9 0 1999.38 2367.90 44.52 o 0 9 0 4109.85 3910.75 92.52 o -5 10 0 721.61 849.21 30.66 o -4 10 0 2474.24 2417.95 42.19 o -3 10 0 1011.30 1085.42 24.60 o -2 10 0 20024.96 19369.67 297.57 o -1 10 0 5602.61 6260.14 104.80 o 0 10 0 4660.69 4208.11 101.45 o -5 11 0 6173.15 6492.53 105.24 o -4 11 0 4174.06 4384.27 71.98 o -3 11 0 476.16 476.00 18.65 o -2 11 0 3161.27 3467.33 68.40 o -1 11 0 1319.51 1627.54 35.12 o 0 11 0 3605.14 3478.11 84.89 o -6 12 0 81305.53 84377.60 1878.49 o -5 12 0 6154.28 6284.65 113.02 o -4 12 0 692.00 735.77 26.95 o -3 12 0 4073.88 3879.50 73.30 o -2 12 0 5.17 40.77 19.89 o -1 12 0 2926.97 2751.78 54.13 o 0 12 0 42032.55 45306.23 1031.52 o -6 13 0 16577.94 17453.40 302.03 o -5 13 0 5663.64 6023.60 114.56 o -4 13 0 66.38 91.50 22.64 o -3 13 0 59.48 62.67 22.57 o -2 13 0 3542.89 3830.76 73.83 o -1 13 0 6921.82 6848.13 126.46 o 0 13 0 10472.39 10534.54 283.14 o -7 14 0 8992.63 9659.91 251.87 o -6 14 0 1.19 50.55 27.59 o -5 14 0 19.35 68.59 27.70 o -4 14 0 4240.74 3950.78 75.85 o -3 14 0 0.19 -9.34 28.80 o -2 14 0 79.33 108.94 33.90 o -1 14 0 5249.78 5402.07 112.31 o 0 14 0 1.94 21.73 67.16 o -7 15 0 567.77 588.80 37.17 o -6 15 0 4145.99 4340.71 92.83 o -5 15 0 3987.66 3919.22 90.86 o -4 15 0 2927.09 2886.09 69.66 o -3 15 0 3257.57 3158.88 93.64 o -2 15 0 121.60 45.91 45.85 o -1 15 0 92.85 214.30 56.31 o -8 16 0 4324.24 4282.89 135.49 o -7 16 0 1208.43 1121.91 51.79 o -6 16 0 870.10 811.54 52.57 o -5 16 0 19.07 127.32 47.71 o -4 16 0 217.37 229.94 56.46 o 0 2 1 4983.38 4486.50 46.96 o 1 2 1 37946.66 36422.70 370.26 o -1 3 1 38440.60 36359.61 460.51 o 0 3 1 18.69 16.94 2.19 o 1 3 1 32143.12 28296.07 297.18 o 2 3 1 42070.79 40583.85 497.77 o -1 4 1 32780.65 29691.62 321.07 o 0 4 1 67.19 43.65 3.19 o 1 4 1 1413.36 1385.05 20.16 o 2 4 1 851.39 683.91 12.66 o 3 4 1 4645.37 4750.86 71.82 o -2 5 1 42793.47 40117.59 482.96 o -1 5 1 1409.46 1356.73 19.94 o 0 5 1 14455.86 14857.48 199.73 o 1 5 1 18067.99 16303.83 233.26 o 2 5 1 2341.61 2399.57 38.36 o 3 5 1 16962.83 16402.04 251.58 o 4 5 1 18802.36 18467.65 274.33 o -2 6 1 856.93 635.93 12.51 o -1 6 1 18283.15 16337.37 219.23 o 0 6 1 0.35 70.20 9.10 o 1 6 1 31675.41 32292.25 462.62 o 2 6 1 2037.77 2126.31 35.36 o 3 6 1 69.03 93.32 12.13 o 4 6 1 49.72 81.29 12.04 o 5 6 1 4352.72 4398.07 76.96 o -3 7 1 4556.64 4410.69 57.58 o -2 7 1 2345.37 2354.34 34.15 o -1 7 1 31370.09 32155.51 449.63 o 0 7 1 41512.58 39401.68 569.00 o 1 7 1 1582.20 1571.88 28.02 o 2 7 1 5573.01 5606.47 96.97 o 3 7 1 3321.55 3276.28 57.41 o 4 7 1 1457.65 1514.32 30.42 o 5 7 1 5921.83 5768.90 95.62 o 6 7 1 13108.71 13445.84 213.45 o -3 8 1 16771.62 16632.05 228.25 o -2 8 1 2002.26 2144.45 33.08 o -1 8 1 1581.13 1555.64 28.82 o 0 8 1 699.06 759.35 18.87 o 1 8 1 9641.90 10188.47 163.33 o 2 8 1 279.09 278.94 19.15 o 3 8 1 7182.22 7561.16 122.30 o 4 8 1 1770.91 1703.24 37.40 o 5 8 1 2679.68 2850.71 58.91 o 6 8 1 536.61 562.06 32.87 o 7 8 1 2226.65 2255.56 61.05 o -4 9 1 18452.29 18728.92 280.77 o -3 9 1 70.29 76.77 9.13 o -2 9 1 5593.55 5541.27 80.68 o -1 9 1 9698.02 10272.26 165.51 o 0 9 1 17.41 34.30 12.90 o 1 9 1 7591.54 8093.98 124.26 o 2 9 1 8924.54 9150.14 140.83 o 3 9 1 21.28 29.74 18.28 o 4 9 1 810.42 831.10 30.09 o 5 9 1 2485.74 2432.99 61.87 o 6 9 1 46.01 61.66 32.95 o 7 9 1 940.07 944.13 52.09 o -4 10 1 49.71 50.48 10.26 o -3 10 1 3372.45 3291.56 55.49 o -2 10 1 279.23 291.48 16.75 o -1 10 1 7741.22 7789.56 114.95 o 0 10 1 317.40 346.67 17.66 o 1 10 1 2229.31 2273.23 44.19 o 2 10 1 522.68 553.99 24.87 o 3 10 1 540.20 578.47 29.52 o 4 10 1 196.17 127.74 26.18 o 5 10 1 3311.69 3270.97 84.93 o 6 10 1 41.10 -8.51 44.26 o -5 11 1 4322.48 4408.05 85.50 o -4 11 1 1453.19 1522.38 35.44 o -3 11 1 7276.15 7428.97 124.57 o -2 11 1 9057.00 9076.75 155.08 o -1 11 1 2223.52 2324.77 45.63 o 0 11 1 3545.54 3695.90 64.59 o 1 11 1 2618.94 2406.19 47.48 o 2 11 1 689.66 658.34 31.71 o 3 11 1 1667.24 1588.87 45.70 o 4 11 1 3215.10 3313.10 81.39 o 5 11 1 317.00 327.33 47.02 o -5 12 1 6002.08 5867.13 117.29 o -4 12 1 1804.71 1734.51 39.71 o -3 12 1 20.99 32.07 19.77 o -2 12 1 533.05 530.85 27.44 o -1 12 1 2647.93 2595.02 55.88 o 0 12 1 0.00 -30.22 31.01 o 1 12 1 5582.95 5783.80 109.72 o 2 12 1 1185.93 1208.14 52.23 o 3 12 1 78.93 43.55 41.22 o 4 12 1 123.30 196.16 56.20 o -6 13 1 13043.27 13470.34 235.67 o -5 13 1 2679.76 2875.77 63.48 o -4 13 1 802.85 850.36 32.05 o -3 13 1 530.88 554.48 30.00 o -2 13 1 691.10 662.69 31.25 o -1 13 1 5521.79 5793.79 110.03 o 0 13 1 8785.00 8461.62 162.86 o 1 13 1 1687.42 1632.05 55.66 o 2 13 1 972.26 770.94 51.89 o -6 14 1 534.94 559.61 32.82 o -5 14 1 2465.46 2423.03 56.70 o -4 14 1 196.05 176.02 28.83 o -3 14 1 1647.97 1583.59 45.29 o -2 14 1 1175.37 1210.72 44.56 o -1 14 1 1688.18 1623.35 54.44 o 0 14 1 64.58 116.39 48.13 o 1 14 1 1180.96 1008.10 60.79 o -7 15 1 2239.76 2231.75 64.64 o -6 15 1 46.71 -10.49 33.85 o -5 15 1 3261.34 3373.94 75.18 o -4 15 1 3178.97 3149.42 70.17 o -3 15 1 79.49 58.27 38.62 o -2 15 1 974.95 950.50 59.43 o -1 15 1 1187.07 1108.30 77.65 o -7 16 1 958.23 1095.67 53.30 o -6 16 1 40.90 31.19 42.43 o -5 16 1 317.26 305.12 52.52 o -4 16 1 120.91 94.05 55.46 o 0 1 2 1555.90 834.27 9.45 o 1 1 2 181.72 -8.41 8.41 o -1 2 2 178.28 -7.10 7.10 o 0 2 2 36.75 12.84 1.52 o 1 2 2 163.43 102.88 3.93 o 2 2 2 7998.80 7349.03 118.18 o -1 3 2 160.50 86.34 2.25 o 0 3 2 73.07 48.91 3.85 o 1 3 2 5901.99 5647.43 67.51 o 2 3 2 392.21 339.42 8.26 o 3 3 2 64.49 106.96 8.30 o -2 4 2 8093.04 7153.08 108.56 o -1 4 2 6019.07 5888.20 64.75 o 0 4 2 336.94 290.29 5.97 o 1 4 2 13.63 -4.20 4.20 o 2 4 2 209.18 153.74 5.98 o 3 4 2 774.88 751.01 18.13 o 4 4 2 4480.46 4466.11 102.49 o -2 5 2 384.59 303.99 6.30 o -1 5 2 13.90 -4.37 4.37 o 0 5 2 395.83 356.92 8.22 o 1 5 2 1569.30 1531.84 25.75 o 2 5 2 497.12 377.41 11.58 o 3 5 2 3363.50 3632.36 58.06 o 4 5 2 3350.54 3089.46 55.79 o 5 5 2 48.62 109.14 17.54 o -3 6 2 63.29 113.72 7.32 o -2 6 2 206.85 169.85 6.97 o -1 6 2 1572.47 1548.96 23.40 o 0 6 2 1194.41 1053.90 17.92 o 1 6 2 2817.74 2903.46 47.30 o 2 6 2 375.44 330.11 11.94 o 3 6 2 214.72 242.92 11.80 o 4 6 2 712.01 803.76 21.27 o 5 6 2 74.40 80.90 14.32 o 6 6 2 102.68 133.21 23.82 o -3 7 2 761.19 628.57 11.73 o -2 7 2 503.28 366.81 9.86 o -1 7 2 2799.97 2885.02 44.11 o 0 7 2 508.22 616.29 16.88 o 1 7 2 740.29 622.07 17.49 o 2 7 2 6.84 20.80 11.45 o 3 7 2 3131.18 3086.81 53.76 o 4 7 2 4.94 48.06 13.39 o 5 7 2 1721.00 1713.59 37.23 o 6 7 2 1189.20 1130.72 31.28 o 7 7 2 126.69 165.41 41.27 o -4 8 2 4458.43 4315.07 97.24 o -3 8 2 3368.19 3608.49 55.01 o -2 8 2 369.33 293.44 10.41 o -1 8 2 732.19 616.89 18.27 o 0 8 2 5.38 55.10 11.11 o 1 8 2 687.08 774.90 20.65 o 2 8 2 2524.41 2477.71 45.82 o 3 8 2 1962.54 1981.96 41.10 o 4 8 2 682.98 751.50 24.71 o 5 8 2 724.02 789.36 27.81 o 6 8 2 399.43 458.57 32.04 o 7 8 2 88.88 85.43 35.00 o 8 8 2 760.30 789.14 69.73 o -4 9 2 3288.67 3007.72 56.14 o -3 9 2 218.85 241.29 11.73 o -2 9 2 6.92 27.15 10.49 o -1 9 2 686.61 755.97 20.05 o 0 9 2 122.52 145.97 13.59 o 1 9 2 4407.38 4587.50 72.79 o 2 9 2 77.01 75.11 20.46 o 3 9 2 8.50 34.31 17.12 o 4 9 2 74.27 53.51 21.14 o 5 9 2 1695.24 1700.01 46.81 o 6 9 2 145.93 160.23 38.57 o 7 9 2 1272.24 1206.63 56.94 o -5 10 2 48.18 98.34 19.84 o -4 10 2 699.78 797.37 21.50 o -3 10 2 3192.33 3256.64 69.95 o -2 10 2 2510.44 2354.45 42.67 o -1 10 2 4494.18 4553.03 74.62 o 0 10 2 1250.88 1257.74 28.79 o 1 10 2 59.66 50.95 17.13 o 2 10 2 54.22 93.12 19.63 o 3 10 2 372.63 402.09 26.07 o 4 10 2 1559.33 1439.11 40.94 o 5 10 2 1649.79 1743.29 54.52 o 6 10 2 718.41 693.90 57.07 o -5 11 2 73.07 71.50 15.99 o -4 11 2 4.89 36.04 13.33 o -3 11 2 1977.77 1958.40 44.38 o -2 11 2 75.86 92.21 18.96 o -1 11 2 60.42 87.51 17.20 o 0 11 2 16.76 85.61 21.28 o 1 11 2 712.80 717.37 27.24 o 2 11 2 226.10 221.87 29.14 o 3 11 2 1326.79 1292.71 43.40 o 4 11 2 621.34 577.84 43.26 o 5 11 2 158.27 147.17 47.46 o -6 12 2 103.09 126.77 26.45 o -5 12 2 1703.87 1756.21 41.47 o -4 12 2 693.70 697.38 30.05 o -3 12 2 8.58 15.21 21.67 o -2 12 2 55.28 52.04 22.58 o -1 12 2 705.69 654.76 30.36 o 0 12 2 52.24 47.47 25.95 o 1 12 2 957.99 821.67 38.97 o 2 12 2 382.25 318.34 38.45 o 3 12 2 77.73 57.52 43.00 o 4 12 2 357.80 245.36 60.79 o -6 13 2 1170.66 1112.62 33.33 o -5 13 2 736.73 843.72 32.76 o -4 13 2 75.46 91.21 24.62 o -3 13 2 365.47 388.51 29.52 o -2 13 2 230.36 231.29 30.22 o -1 13 2 949.95 882.63 38.07 o 0 13 2 71.81 21.86 33.82 o 1 13 2 222.73 236.45 40.35 o 2 13 2 306.74 183.18 47.36 o -7 14 2 124.31 164.84 45.16 o -6 14 2 395.05 374.98 30.79 o -5 14 2 1702.27 1625.82 46.97 o -4 14 2 1562.30 1452.69 49.25 o -3 14 2 1327.98 1257.88 42.12 o -2 14 2 375.88 365.50 35.99 o -1 14 2 218.45 288.46 39.33 o 0 14 2 172.43 162.08 48.09 o 1 14 2 423.53 322.17 54.73 o -7 15 2 87.16 78.35 35.72 o -6 15 2 146.97 186.90 35.85 o -5 15 2 1624.83 1660.52 48.72 o -4 15 2 609.79 559.84 37.93 o -3 15 2 77.49 49.04 38.13 o -2 15 2 301.88 273.46 48.08 o -1 15 2 423.40 303.64 55.05 o -8 16 2 747.58 810.47 66.61 o -7 16 2 1297.05 1228.56 53.21 o -6 16 2 711.77 682.90 47.18 o -5 16 2 156.39 166.45 49.41 o -4 16 2 359.31 356.00 53.34 o 0 1 3 10866.00 10746.89 120.08 o 0 2 3 662.12 672.46 8.41 o 1 2 3 64902.73 61225.01 668.24 o -1 3 3 65543.13 61095.20 637.37 o 0 3 3 1099.81 1118.56 13.52 o 1 3 3 96269.98 91610.48 1002.51 o 2 3 3 98685.77 93385.84 1172.27 o -1 4 3 96502.27 90673.23 966.49 o 0 4 3 71.83 88.52 3.76 o 1 4 3 635.80 617.47 11.69 o 2 4 3 428.83 455.88 12.23 o 3 4 3 29570.82 30245.31 453.00 o -2 5 3 99677.95 93260.88 1163.40 o -1 5 3 623.61 596.13 10.25 o 0 5 3 55.03 59.85 5.48 o 1 5 3 5462.39 5452.13 79.10 o 2 5 3 940.97 853.10 18.05 o 3 5 3 26445.17 26289.88 395.11 o 4 5 3 50059.05 50234.52 739.75 o -2 6 3 425.27 442.83 11.27 o -1 6 3 5551.61 5465.67 71.05 o 0 6 3 98.86 95.38 6.16 o 1 6 3 5230.46 5419.64 86.38 o 2 6 3 663.76 528.57 14.85 o 3 6 3 2091.78 2281.90 37.68 o 4 6 3 383.42 359.15 15.55 o 5 6 3 1613.67 1498.49 30.48 o -3 7 3 29574.78 28968.86 428.26 o -2 7 3 958.50 865.99 16.64 o -1 7 3 5150.03 5177.58 74.15 o 0 7 3 4974.65 4832.25 75.77 o 1 7 3 419.35 350.61 13.71 o 2 7 3 9619.42 10237.93 157.84 o 3 7 3 17904.53 17828.60 259.43 o 4 7 3 824.92 902.27 24.03 o 5 7 3 1325.02 1263.48 31.07 o 6 7 3 673.57 600.73 26.61 o -3 8 3 26021.10 25301.82 399.86 o -2 8 3 670.27 518.49 12.58 o -1 8 3 411.21 312.15 11.52 o 0 8 3 145.11 118.08 11.98 o 1 8 3 7133.96 7222.96 107.62 o 2 8 3 72.19 106.46 18.15 o 3 8 3 23730.34 25112.43 386.61 o 4 8 3 19.00 95.26 17.40 o 5 8 3 704.03 669.10 26.48 o 6 8 3 98.75 132.96 27.97 o 7 8 3 2196.77 2221.50 64.36 o -4 9 3 49841.43 50869.83 741.32 o -3 9 3 2099.64 2198.27 40.76 o -2 9 3 9674.97 10187.48 160.16 o -1 9 3 7250.41 7274.98 112.31 o 0 9 3 769.41 775.92 20.85 o 1 9 3 20583.57 22261.80 319.58 o 2 9 3 30106.05 30760.60 453.72 o 3 9 3 826.02 895.51 26.58 o 4 9 3 6399.22 6192.06 104.31 o 5 9 3 2986.59 2923.22 65.43 o 6 9 3 689.24 743.29 40.89 o 7 9 3 2998.50 2798.21 80.39 o -4 10 3 378.01 385.52 16.88 o -3 10 3 17877.92 17392.81 272.28 o -2 10 3 73.04 110.61 13.94 o -1 10 3 20584.46 21429.12 351.71 o 0 10 3 886.28 989.28 25.05 o 1 10 3 1021.82 999.90 27.43 o 2 10 3 185.66 193.50 20.73 o 3 10 3 6761.41 7027.54 110.90 o 4 10 3 54.64 55.20 30.66 o 5 10 3 7143.00 7371.87 149.28 o 6 10 3 923.08 849.18 63.93 o -5 11 3 1613.91 1559.57 37.44 o -4 11 3 808.86 951.72 26.96 o -3 11 3 24021.18 24495.70 381.26 o -2 11 3 30324.39 29947.44 469.11 o -1 11 3 1005.66 984.64 27.51 o 0 11 3 46.30 80.47 20.54 o 1 11 3 1415.06 1406.79 37.67 o 2 11 3 404.85 328.18 27.33 o 3 11 3 5520.80 5680.80 114.00 o 4 11 3 9150.97 9333.70 177.18 o 5 11 3 129.18 164.35 58.90 o -5 12 3 1350.27 1317.31 35.27 o -4 12 3 19.33 61.97 19.45 o -3 12 3 823.15 909.41 30.41 o -2 12 3 187.94 233.94 26.48 o -1 12 3 1425.74 1527.82 42.22 o 0 12 3 457.12 515.47 33.34 o 1 12 3 293.54 251.22 33.17 o 2 12 3 140.68 174.75 38.10 o 3 12 3 1504.20 1552.56 60.03 o 4 12 3 620.20 547.20 67.93 o -6 13 3 676.22 699.00 28.80 o -5 13 3 717.18 726.69 29.74 o -4 13 3 6389.28 6465.41 123.72 o -3 13 3 6761.51 7152.67 136.44 o -2 13 3 410.75 374.83 34.97 o -1 13 3 293.36 256.27 32.39 o 0 13 3 238.87 242.07 35.51 o 1 13 3 329.97 332.82 42.77 o 2 13 3 2412.20 2437.52 90.11 o -6 14 3 97.41 103.35 28.41 o -5 14 3 2942.54 2976.91 68.35 o -4 14 3 54.26 47.86 36.92 o -3 14 3 5447.12 5883.19 115.49 o -2 14 3 141.19 95.34 32.69 o -1 14 3 323.57 256.05 42.42 o 0 14 3 63.90 65.20 48.03 o -7 15 3 2218.24 2247.68 67.40 o -6 15 3 693.05 711.49 42.93 o -5 15 3 7135.03 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