# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' k04kcm12 P3c1 (161)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 318.58 _exptl_crystal_F_000 780.00 _reflns_d_resolution_high 0.7104 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x+y, y, z+1/2' 'x, x-y, z+1/2' '-y, -x, z+1/2' _cell_length_a 9.0230 _cell_length_b 9.0230 _cell_length_c 14.2030 _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 -19 2336.12 2262.43 87.25 o -2 3 -19 928.45 800.31 32.86 o -1 3 -19 1108.47 949.76 42.22 o 0 0 -18 7036.71 6740.72 523.85 o -1 1 -18 320.49 298.57 17.77 o 0 1 -18 718.49 676.20 27.80 o -2 2 -18 657.39 586.30 23.66 o -1 2 -18 2871.12 2724.88 60.91 o 0 2 -18 647.83 631.06 41.44 o -3 3 -18 578.06 491.14 23.13 o -2 3 -18 348.49 321.18 15.23 o -1 3 -18 444.35 385.97 15.30 o 0 3 -18 564.16 526.17 27.43 o -4 4 -18 331.47 260.49 19.64 o -3 4 -18 2076.96 1926.16 57.81 o -2 4 -18 478.27 448.98 18.58 o -1 4 -18 1392.50 1285.86 40.81 o 0 4 -18 830.03 728.47 39.29 o -4 5 -18 585.75 510.93 33.46 o -3 5 -18 520.62 496.38 21.31 o -2 5 -18 348.02 288.96 13.99 o -1 5 -18 470.40 430.15 23.92 o -1 2 -17 3171.93 3160.42 65.63 o -2 3 -17 1673.04 1535.70 29.74 o -1 3 -17 1829.85 1777.65 35.09 o -3 4 -17 2602.10 2509.78 54.67 o -2 4 -17 1489.00 1344.84 29.66 o -1 4 -17 2838.28 2730.37 54.76 o -4 5 -17 61.39 60.77 10.67 o -3 5 -17 114.94 138.13 9.45 o -2 5 -17 97.88 109.76 8.55 o -1 5 -17 24.24 24.79 6.97 o -5 6 -17 61.88 60.31 8.90 o -4 6 -17 1859.97 1733.50 64.82 o -3 6 -17 971.54 829.89 31.64 o -2 6 -17 1775.25 1653.21 62.29 o -1 6 -17 73.23 55.83 13.04 o 0 0 -16 21584.28 21818.55 600.81 o -1 1 -16 3525.99 3477.50 68.16 o 0 1 -16 3342.97 3214.16 66.40 o -2 2 -16 722.09 724.24 18.36 o -1 2 -16 886.16 854.83 15.74 o 0 2 -16 7330.24 7437.71 181.93 o -3 3 -16 10786.98 10912.19 178.55 o -2 3 -16 2222.58 2125.94 35.83 o -1 3 -16 1191.50 1174.60 20.06 o 0 3 -16 10524.73 10692.59 237.91 o -4 4 -16 3723.99 3715.28 80.94 o -3 4 -16 4498.57 4510.67 82.65 o -2 4 -16 2684.22 2684.53 41.52 o -1 4 -16 3517.10 3519.96 58.34 o 0 4 -16 2741.76 2791.80 71.53 o -5 5 -16 2275.21 2261.34 70.37 o -4 5 -16 1414.14 1360.83 29.14 o -3 5 -16 5552.23 5586.22 94.97 o -2 5 -16 570.58 572.78 13.92 o -1 5 -16 1465.83 1419.32 32.51 o 0 5 -16 8969.54 9225.84 345.96 o -6 6 -16 1217.78 1124.98 55.92 o -5 6 -16 908.65 921.55 27.17 o -4 6 -16 2845.51 2808.14 72.24 o -3 6 -16 2282.51 2253.25 52.46 o -2 6 -16 1525.66 1532.99 39.98 o -1 6 -16 1492.45 1465.34 39.31 o 0 6 -16 1317.06 1284.03 66.54 o -6 7 -16 2218.98 2142.34 137.23 o -5 7 -16 5549.94 5583.02 179.44 o -4 7 -16 2273.44 2187.65 68.44 o -3 7 -16 1029.96 954.91 33.58 o -2 7 -16 5318.65 5240.13 189.14 o -1 7 -16 1703.23 1511.33 71.53 o -1 2 -15 6941.48 6877.69 83.33 o -2 3 -15 1039.91 1021.43 17.35 o -1 3 -15 1333.42 1310.65 17.47 o -3 4 -15 4711.22 4690.69 67.65 o -2 4 -15 1013.68 1026.35 17.56 o -1 4 -15 4429.25 4392.80 65.82 o -4 5 -15 46.81 58.38 4.68 o -3 5 -15 186.90 194.73 9.50 o -2 5 -15 280.18 256.31 7.65 o -1 5 -15 58.92 58.01 5.54 o -5 6 -15 60.60 63.64 5.65 o -4 6 -15 3389.60 3423.05 69.42 o -3 6 -15 876.85 818.45 17.97 o -2 6 -15 3339.18 3259.62 71.03 o -1 6 -15 95.64 86.74 7.84 o -6 7 -15 2357.31 2374.65 65.04 o -5 7 -15 208.90 185.73 9.52 o -4 7 -15 560.72 528.90 16.09 o -3 7 -15 401.77 351.01 12.99 o -2 7 -15 155.42 132.88 7.95 o -1 7 -15 2300.46 2299.00 61.52 o -6 8 -15 522.60 493.20 25.80 o -5 8 -15 139.48 117.00 12.31 o -4 8 -15 2317.23 2191.81 92.96 o -3 8 -15 115.46 90.86 11.87 o -2 8 -15 499.07 385.17 24.08 o 0 0 -14 4066.45 4218.54 122.07 o -1 1 -14 627.29 649.45 17.23 o 0 1 -14 4437.60 4440.87 69.52 o -2 2 -14 3453.95 3438.36 55.56 o -1 2 -14 13454.60 13582.69 148.85 o 0 2 -14 7168.91 7136.89 110.14 o -3 3 -14 343.51 362.16 11.04 o -2 3 -14 1169.28 1144.05 15.45 o -1 3 -14 2735.88 2703.26 31.40 o 0 3 -14 1106.32 1073.81 21.06 o -4 4 -14 86.56 118.20 6.18 o -3 4 -14 5444.23 5372.59 68.20 o -2 4 -14 3567.59 3558.60 44.85 o -1 4 -14 858.56 828.06 12.06 o 0 4 -14 2639.32 2653.79 50.28 o -5 5 -14 4513.75 4695.03 96.99 o -4 5 -14 6332.20 6461.04 88.84 o -3 5 -14 5041.07 5134.42 63.06 o -2 5 -14 2387.45 2443.50 31.63 o -1 5 -14 5538.63 5675.66 82.07 o 0 5 -14 8996.44 9329.15 210.80 o -6 6 -14 3961.58 4241.26 133.91 o -5 6 -14 985.20 988.17 19.29 o -4 6 -14 4119.68 4249.82 72.78 o -3 6 -14 3162.93 3290.18 51.49 o -2 6 -14 1094.08 1089.93 22.74 o -1 6 -14 3046.43 3081.79 53.23 o 0 6 -14 6212.61 6284.06 185.28 o -7 7 -14 2326.94 2471.77 109.90 o -6 7 -14 2811.39 2915.65 72.30 o -5 7 -14 673.73 665.95 17.34 o -4 7 -14 239.77 237.60 9.41 o -3 7 -14 749.36 750.85 25.98 o -2 7 -14 154.56 161.87 12.15 o -1 7 -14 460.27 443.72 16.21 o 0 7 -14 592.95 590.22 31.02 o -7 8 -14 2214.16 2271.84 101.26 o -6 8 -14 369.46 373.44 18.30 o -5 8 -14 946.01 981.70 28.34 o -4 8 -14 4859.38 5102.64 156.22 o -3 8 -14 2522.64 2615.77 78.41 o -2 8 -14 1135.74 1015.93 42.41 o -1 8 -14 1254.33 1120.44 43.25 o -5 9 -14 877.30 758.54 36.32 o -4 9 -14 1959.07 1873.45 105.76 o -1 2 -13 6583.73 6652.92 66.85 o -2 3 -13 3430.53 3394.83 34.64 o -1 3 -13 3548.88 3446.71 35.48 o -3 4 -13 6088.58 6124.26 68.56 o -2 4 -13 2647.62 2659.27 28.85 o -1 4 -13 6742.66 6813.04 70.51 o -4 5 -13 93.39 104.34 5.33 o -3 5 -13 314.19 312.61 7.02 o -2 5 -13 209.35 208.37 5.20 o -1 5 -13 14.03 29.39 5.52 o -5 6 -13 82.32 92.92 5.32 o -4 6 -13 4001.85 4041.44 61.81 o -3 6 -13 1402.31 1416.84 22.48 o -2 6 -13 3898.14 3951.56 55.47 o -1 6 -13 70.58 87.79 6.31 o -6 7 -13 2321.49 2384.46 51.58 o -5 7 -13 56.76 59.45 5.12 o -4 7 -13 2155.54 2244.44 40.89 o -3 7 -13 1782.54 1795.18 32.72 o -2 7 -13 45.18 48.37 4.43 o -1 7 -13 2482.55 2509.28 67.58 o -7 8 -13 882.34 948.92 31.87 o -6 8 -13 1365.65 1309.72 36.84 o -5 8 -13 151.20 147.26 6.99 o -4 8 -13 2084.22 2117.91 47.55 o -3 8 -13 146.27 141.64 7.81 o -2 8 -13 1080.66 1022.87 34.13 o -1 8 -13 1186.80 1057.24 35.24 o -7 9 -13 578.73 503.34 29.14 o -6 9 -13 1532.61 1450.91 58.95 o -5 9 -13 91.75 69.11 9.55 o -4 9 -13 41.37 29.84 6.82 o -3 9 -13 1243.34 1052.70 39.07 o -2 9 -13 498.81 395.41 18.33 o 0 0 -12 40287.05 40932.45 889.25 o -1 1 -12 2566.41 2645.77 45.72 o 0 1 -12 988.33 1049.27 20.51 o -2 2 -12 3697.04 3847.80 54.22 o -1 2 -12 1185.33 1283.35 13.47 o 0 2 -12 13786.46 14064.73 178.82 o -3 3 -12 10878.35 10988.34 157.13 o -2 3 -12 1020.33 1060.32 11.64 o -1 3 -12 917.21 933.26 10.19 o 0 3 -12 10328.21 10466.53 140.05 o -4 4 -12 2982.50 3028.96 44.52 o -3 4 -12 4164.24 4174.18 44.78 o -2 4 -12 1151.26 1179.11 13.13 o -1 4 -12 1828.32 1818.50 18.53 o 0 4 -12 849.26 907.39 18.30 o -5 5 -12 11255.38 11738.59 212.74 o -4 5 -12 955.25 971.84 13.22 o -3 5 -12 9548.60 9913.00 108.97 o -2 5 -12 2402.42 2455.45 27.92 o -1 5 -12 725.79 704.15 10.19 o 0 5 -12 23168.77 24172.83 399.77 o -6 6 -12 474.48 507.59 18.81 o -5 6 -12 448.77 473.36 10.39 o -4 6 -12 2973.74 3052.62 41.53 o -3 6 -12 828.74 861.93 13.62 o -2 6 -12 264.73 282.61 8.04 o -1 6 -12 727.33 730.33 12.15 o 0 6 -12 1175.63 1133.30 29.38 o -7 7 -12 5282.83 5491.53 176.26 o -6 7 -12 1762.33 1888.60 32.59 o -5 7 -12 4874.46 5076.62 83.44 o -4 7 -12 1673.14 1702.81 26.63 o -3 7 -12 515.19 531.03 12.73 o -2 7 -12 5112.86 5258.56 84.91 o -1 7 -12 744.09 755.19 18.29 o 0 7 -12 859.64 794.81 35.34 o -8 8 -12 495.39 466.54 32.10 o -7 8 -12 1112.00 1096.33 32.10 o -6 8 -12 1284.02 1264.07 32.53 o -5 8 -12 812.97 821.76 20.13 o -4 8 -12 409.77 377.83 10.48 o -3 8 -12 4889.50 4921.45 104.29 o -2 8 -12 248.87 273.58 10.66 o -1 8 -12 265.79 233.09 9.96 o 0 8 -12 2530.46 2347.22 94.53 o -8 9 -12 38.61 48.66 11.28 o -7 9 -12 200.57 169.15 13.72 o -6 9 -12 43.91 70.17 13.96 o -5 9 -12 173.30 159.83 11.10 o -4 9 -12 630.43 566.46 17.51 o -3 9 -12 963.52 908.81 27.46 o -2 9 -12 441.22 370.53 16.44 o -1 9 -12 1140.68 947.02 37.25 o -6 10 -12 152.81 145.17 11.92 o -5 10 -12 6545.09 6466.71 320.61 o -4 10 -12 591.96 474.01 29.93 o -1 2 -11 11649.75 11842.62 124.29 o -2 3 -11 4359.86 4323.29 44.08 o -1 3 -11 5171.35 5201.31 44.60 o -3 4 -11 6695.19 6711.54 62.95 o -2 4 -11 4469.83 4449.31 42.99 o -1 4 -11 6198.41 6274.01 59.58 o -4 5 -11 303.08 334.07 12.19 o -3 5 -11 236.61 235.13 6.71 o -2 5 -11 391.36 413.02 9.29 o -1 5 -11 331.42 336.50 6.36 o -5 6 -11 333.31 346.09 10.49 o -4 6 -11 4848.49 5054.50 63.99 o -3 6 -11 3557.21 3555.52 44.77 o -2 6 -11 4480.09 4681.00 56.92 o -1 6 -11 399.89 392.31 7.15 o -6 7 -11 3514.68 3601.38 63.37 o -5 7 -11 324.01 305.39 8.03 o -4 7 -11 1920.66 1950.14 36.18 o -3 7 -11 1447.58 1418.97 21.41 o -2 7 -11 283.10 290.69 10.59 o -1 7 -11 3517.30 3435.97 56.14 o -7 8 -11 1707.12 1664.33 38.10 o -6 8 -11 1700.33 1670.86 33.63 o -5 8 -11 170.88 151.33 6.55 o -4 8 -11 3460.30 3573.23 64.17 o -3 8 -11 137.55 124.30 4.36 o -2 8 -11 1521.30 1415.44 26.51 o -1 8 -11 2059.51 1939.60 36.05 o -8 9 -11 1451.59 1344.09 64.05 o -7 9 -11 1326.67 1230.61 39.34 o -6 9 -11 2101.86 2120.94 48.27 o -5 9 -11 3.44 18.30 4.81 o -4 9 -11 36.96 47.87 5.76 o -3 9 -11 2082.53 2026.32 48.53 o -2 9 -11 1160.00 1084.56 32.13 o -1 9 -11 1706.32 1689.47 56.12 o -8 10 -11 355.64 278.46 24.39 o -7 10 -11 128.16 113.32 11.92 o -6 10 -11 135.81 121.20 9.37 o -5 10 -11 1.41 2.63 5.46 o -4 10 -11 170.59 133.19 9.93 o -3 10 -11 149.72 130.34 12.03 o -2 10 -11 328.19 280.86 31.35 o 0 0 -10 773.10 950.68 26.86 o -1 1 -10 8005.67 7868.91 126.08 o 0 1 -10 6527.88 6500.77 86.16 o -2 2 -10 19050.89 19030.51 279.49 o -1 2 -10 39274.46 39656.66 388.83 o 0 2 -10 20220.71 20135.50 269.31 o -3 3 -10 1335.33 1322.40 22.92 o -2 3 -10 8651.08 8506.98 85.60 o -1 3 -10 7872.77 7599.30 63.03 o 0 3 -10 1466.45 1399.80 17.96 o -4 4 -10 2994.82 3009.35 48.25 o -3 4 -10 6078.66 6121.85 59.64 o -2 4 -10 14107.68 14245.29 126.20 o -1 4 -10 6590.64 6556.37 58.29 o 0 4 -10 2384.87 2348.88 34.11 o -5 5 -10 19478.09 20043.35 305.43 o -4 5 -10 17381.35 17685.77 193.18 o -3 5 -10 13169.29 13327.36 133.27 o -2 5 -10 12205.12 12422.57 126.73 o -1 5 -10 16817.90 16951.55 183.88 o 0 5 -10 20459.41 20607.26 351.67 o -6 6 -10 12142.10 12637.34 194.34 o -5 6 -10 6528.16 6867.72 74.97 o -4 6 -10 6204.83 6424.59 79.17 o -3 6 -10 10263.82 10429.07 121.28 o -2 6 -10 7271.02 7403.53 83.76 o -1 6 -10 5588.91 5651.34 65.19 o 0 6 -10 13588.60 14061.42 252.28 o -7 7 -10 4838.73 4962.97 98.02 o -6 7 -10 2879.53 2901.10 38.23 o -5 7 -10 1026.93 995.86 16.01 o -4 7 -10 2169.48 2163.04 32.71 o -3 7 -10 1724.69 1692.52 23.66 o -2 7 -10 898.79 867.52 14.86 o -1 7 -10 3362.49 3308.61 45.33 o 0 7 -10 4507.38 4508.80 89.90 o -8 8 -10 5113.21 5109.91 143.85 o -7 8 -10 5746.93 5764.43 133.94 o -6 8 -10 2157.00 2218.20 41.04 o -5 8 -10 5059.93 5092.33 82.75 o -4 8 -10 12377.30 12718.12 191.36 o -3 8 -10 5282.71 5394.66 73.75 o -2 8 -10 1866.95 1825.29 28.73 o -1 8 -10 4998.31 4836.88 76.22 o 0 8 -10 4927.08 4919.78 140.07 o -9 9 -10 4913.41 4547.57 324.33 o -8 9 -10 2767.48 2787.28 87.29 o -7 9 -10 2188.59 2179.47 61.54 o -6 9 -10 9272.47 9601.36 186.30 o -5 9 -10 4597.51 4710.85 77.56 o -4 9 -10 4019.15 4048.86 81.87 o -3 9 -10 10192.28 10240.79 197.11 o -2 9 -10 2588.59 2484.74 62.34 o -1 9 -10 2420.37 2316.96 62.56 o 0 9 -10 5592.60 5204.42 289.63 o -8 10 -10 716.18 628.05 25.32 o -7 10 -10 3070.97 2946.65 99.49 o -6 10 -10 1018.77 998.42 32.98 o -5 10 -10 5.24 20.01 6.05 o -4 10 -10 1347.22 1296.57 37.10 o -3 10 -10 2865.12 2672.85 111.70 o -2 10 -10 667.46 522.92 25.25 o -1 2 -9 16188.57 16220.45 152.39 o -2 3 -9 3707.21 3758.91 36.02 o -1 3 -9 3463.10 3479.20 32.31 o -3 4 -9 14962.36 15342.00 131.71 o -2 4 -9 2277.67 2358.71 30.39 o -1 4 -9 15907.23 16102.65 137.22 o -4 5 -9 104.41 139.81 8.61 o -3 5 -9 667.44 695.27 9.83 o -2 5 -9 535.29 570.46 7.61 o -1 5 -9 12.01 35.17 5.50 o -5 6 -9 30.56 69.44 5.92 o -4 6 -9 8956.05 8972.47 103.69 o -3 6 -9 1103.67 1154.61 13.34 o -2 6 -9 9179.11 9274.81 102.11 o -1 6 -9 33.23 86.72 13.56 o -6 7 -9 4841.32 4951.68 67.46 o -5 7 -9 156.76 173.52 5.38 o -4 7 -9 2292.15 2272.25 28.66 o -3 7 -9 2038.72 2100.32 38.00 o -2 7 -9 86.79 104.58 5.41 o -1 7 -9 4866.66 4811.50 66.90 o -7 8 -9 886.26 881.59 17.35 o -6 8 -9 1358.94 1335.92 24.82 o -5 8 -9 331.75 330.93 7.71 o -4 8 -9 4293.65 4389.80 75.78 o -3 8 -9 328.20 304.76 6.46 o -2 8 -9 1158.28 1125.84 20.47 o -1 8 -9 1064.00 989.87 17.51 o -8 9 -9 2693.85 2675.16 60.31 o -7 9 -9 340.70 335.35 11.42 o -6 9 -9 3071.11 3192.17 79.71 o -5 9 -9 87.58 76.78 3.88 o -4 9 -9 37.72 32.44 3.44 o -3 9 -9 2929.82 2832.99 53.89 o -2 9 -9 299.43 290.25 10.52 o -1 9 -9 2574.43 2467.84 60.52 o -9 10 -9 50.50 50.24 9.30 o -8 10 -9 393.72 365.67 23.47 o -7 10 -9 847.57 758.40 25.09 o -6 10 -9 127.48 104.35 7.50 o -5 10 -9 27.60 23.13 5.80 o -4 10 -9 161.91 136.87 7.10 o -3 10 -9 702.27 595.18 19.03 o -2 10 -9 434.37 370.00 16.10 o -1 10 -9 132.87 93.83 16.36 o -7 11 -9 2049.54 1840.32 95.42 o -6 11 -9 48.85 35.55 8.15 o -5 11 -9 71.67 53.49 8.54 o -4 11 -9 1944.26 1706.50 72.99 o 0 0 -8 56907.26 57664.71 2575.38 o -1 1 -8 1543.76 1488.28 29.04 o 0 1 -8 705.38 680.57 12.48 o -2 2 -8 22141.21 22529.36 305.50 o -1 2 -8 1982.08 2215.48 26.73 o 0 2 -8 12169.31 12166.34 204.61 o -3 3 -8 21041.66 20595.65 371.52 o -2 3 -8 35.47 117.53 7.78 o -1 3 -8 1598.97 1689.72 22.02 o 0 3 -8 19762.23 19496.16 246.30 o -4 4 -8 1657.12 1585.86 26.27 o -3 4 -8 1498.41 1423.64 15.38 o -2 4 -8 2016.90 2028.78 23.14 o -1 4 -8 3652.64 3501.82 31.38 o 0 4 -8 1810.23 1803.14 23.13 o -5 5 -8 24217.11 25302.26 343.92 o -4 5 -8 68.06 96.10 4.39 o -3 5 -8 7585.20 7766.04 72.53 o -2 5 -8 13530.22 13851.51 135.81 o -1 5 -8 650.93 678.17 13.08 o 0 5 -8 16285.03 16668.85 249.17 o -6 6 -8 1873.92 1982.44 33.34 o -5 6 -8 758.94 781.34 17.65 o -4 6 -8 379.65 384.45 6.30 o -3 6 -8 1252.29 1247.01 17.82 o -2 6 -8 2319.20 2291.20 28.47 o -1 6 -8 26.18 62.50 5.20 o 0 6 -8 183.19 220.64 6.06 o -7 7 -8 3824.27 3878.73 91.16 o -6 7 -8 644.72 679.95 10.27 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