# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 69 in P2(1)3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 227.11 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.6197 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 'y, z, x' '-y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' '-y, z+1/2, -x+1/2' 'z, x, y' '-z, x+1/2, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' _cell_length_a 9.9147 _cell_length_b 9.9147 _cell_length_c 9.9147 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 -1 1 1 11101.81 10553.01 235.56 o 0 1 1 33.98 75.64 51.50 o 1 1 1 11176.26 10263.37 237.41 o 0 0 2 155.55 267.39 32.17 o 1 0 2 1963.48 1893.92 42.41 o -1 1 2 6494.80 6342.11 42.21 o 0 1 2 17725.99 16597.19 352.33 o 1 1 2 5724.92 5475.05 41.21 o -2 2 2 344.01 375.62 38.35 o -1 2 2 3061.49 3003.66 71.32 o 0 2 2 411.26 471.95 92.90 o 1 2 2 3237.09 3267.99 63.32 o 2 2 2 388.50 546.64 51.12 o 1 0 3 45225.07 47792.54 387.09 o 2 0 3 11144.47 10906.69 110.18 o -2 1 3 33014.20 32908.98 394.80 o -1 1 3 13158.14 12787.90 207.83 o 0 1 3 51581.20 53934.11 497.25 o 1 1 3 13564.24 12777.78 154.09 o 2 1 3 33122.18 32613.25 424.88 o -2 2 3 2957.76 2872.42 34.64 o -1 2 3 17964.66 16609.21 327.03 o 0 2 3 4729.72 5038.53 56.64 o 1 2 3 18295.50 17597.91 180.11 o 2 2 3 2681.05 2624.21 69.18 o -3 3 3 20011.42 20244.31 146.97 o -2 3 3 2470.05 2895.12 39.20 o -1 3 3 2614.25 2711.13 82.54 o 0 3 3 1749.26 1789.90 31.34 o 1 3 3 3093.87 3145.09 46.37 o 2 3 3 2270.94 2801.59 120.10 o 3 3 3 19321.00 19158.26 149.18 o 0 0 4 2564.24 2040.28 37.40 o 1 0 4 8.84 204.63 28.55 o 2 0 4 2250.08 2135.25 42.25 o 3 0 4 15236.27 15752.48 127.92 o -3 1 4 7083.60 6913.15 89.31 o -2 1 4 144.13 187.87 37.62 o -1 1 4 220.48 198.66 19.82 o 0 1 4 642.21 784.13 89.39 o 1 1 4 273.12 441.88 23.89 o 2 1 4 57.36 222.49 79.29 o 3 1 4 7382.34 7268.09 70.08 o -3 2 4 16641.04 16862.99 153.75 o -2 2 4 24356.39 23949.96 427.75 o -1 2 4 3870.49 3468.86 64.95 o 0 2 4 424.44 665.12 120.42 o 1 2 4 3436.05 3008.42 36.28 o 2 2 4 24316.19 24265.11 553.94 o 3 2 4 16757.40 16751.45 137.94 o -3 3 4 2018.79 2065.39 37.85 o -2 3 4 1010.01 1146.33 122.62 o -1 3 4 11358.35 11201.13 76.12 o 0 3 4 490.75 393.35 33.11 o 1 3 4 11805.86 12139.43 60.48 o 2 3 4 1005.67 1067.31 20.62 o 3 3 4 2046.44 2342.02 105.47 o -4 4 4 20169.06 19759.34 171.20 o -3 4 4 1518.03 1496.47 38.89 o -2 4 4 1138.09 1072.13 46.66 o -1 4 4 18403.38 18558.74 525.54 o 0 4 4 8207.81 8336.64 139.48 o 1 4 4 18586.21 18821.52 161.58 o 2 4 4 1230.60 1124.45 130.56 o 3 4 4 1832.49 2055.81 90.81 o 4 4 4 20049.47 20341.94 175.04 o 1 0 5 6110.55 6187.03 48.12 o 2 0 5 4426.95 4249.89 41.30 o 3 0 5 4331.08 4340.03 53.88 o 4 0 5 50.30 55.27 121.95 o -4 1 5 4641.37 4449.59 45.10 o -3 1 5 2419.69 2511.90 30.97 o -2 1 5 1212.81 1188.63 39.24 o -1 1 5 3009.88 2985.57 36.86 o 0 1 5 893.50 935.90 84.93 o 1 1 5 2878.95 2889.07 117.03 o 2 1 5 1236.90 1237.79 45.54 o 3 1 5 2381.78 2530.99 50.63 o 4 1 5 4777.46 4580.78 66.94 o -4 2 5 13340.73 13249.25 175.38 o -3 2 5 17024.60 17321.32 104.52 o -2 2 5 2089.16 2160.92 63.47 o -1 2 5 5227.37 5425.14 59.50 o 0 2 5 23797.93 24114.06 179.47 o 1 2 5 5426.19 5550.11 90.70 o 2 2 5 2253.21 2486.56 78.90 o 3 2 5 16566.84 16600.06 107.99 o 4 2 5 13403.02 13196.57 101.37 o -4 3 5 4379.70 4525.32 64.92 o -3 3 5 1008.87 1145.85 50.52 o -2 3 5 16793.27 16859.51 288.13 o -1 3 5 140.11 264.10 78.58 o 0 3 5 12447.11 12329.40 63.07 o 1 3 5 133.97 199.41 22.91 o 2 3 5 16145.38 16675.04 144.05 o 3 3 5 994.59 1124.67 79.85 o 4 3 5 4172.42 4353.40 45.66 o -4 4 5 1987.90 2031.86 48.10 o -3 4 5 8037.81 8163.09 160.84 o -2 4 5 5544.50 5504.22 85.30 o -1 4 5 14003.98 13960.24 383.18 o 0 4 5 2951.34 3049.60 42.97 o 1 4 5 13743.93 14018.17 127.82 o 2 4 5 5973.27 5727.57 125.89 o 3 4 5 8013.26 8051.01 62.62 o 4 4 5 2105.77 2147.12 45.96 o -5 5 5 20868.09 21730.94 182.04 o -4 5 5 3770.11 3784.86 49.10 o -3 5 5 2848.13 2774.60 48.43 o -2 5 5 3095.94 3171.00 45.10 o -1 5 5 4813.18 4710.30 64.75 o 0 5 5 4094.03 4276.24 51.50 o 1 5 5 4868.28 4771.19 46.49 o 2 5 5 3160.48 3255.49 34.26 o 3 5 5 2920.72 2928.52 33.95 o 4 5 5 3659.39 3706.21 32.83 o 5 5 5 21400.77 22280.32 142.73 o 0 0 6 3851.70 3837.44 78.98 o 1 0 6 13399.96 13556.44 91.79 o 2 0 6 7090.40 7189.06 58.62 o 3 0 6 2986.39 3328.28 44.89 o 4 0 6 1937.02 2070.32 28.03 o 5 0 6 531.42 459.67 27.22 o -5 1 6 898.78 1012.26 66.16 o -4 1 6 1920.68 1958.16 42.22 o -3 1 6 23565.21 23957.22 243.59 o -2 1 6 8477.62 8727.72 118.42 o -1 1 6 14784.74 15020.46 176.84 o 0 1 6 11725.82 11638.45 93.59 o 1 1 6 15528.80 15399.43 101.79 o 2 1 6 8465.27 8541.01 97.18 o 3 1 6 23560.52 23548.61 126.04 o 4 1 6 1903.73 1938.53 30.63 o 5 1 6 908.05 889.52 42.48 o -5 2 6 484.71 486.26 37.66 o -4 2 6 6702.63 6880.88 63.30 o -3 2 6 7247.30 7305.13 60.44 o -2 2 6 7330.87 7510.14 88.64 o -1 2 6 5501.69 5599.78 87.40 o 0 2 6 8760.65 8563.49 88.73 o 1 2 6 5234.41 5118.50 80.62 o 2 2 6 7218.29 7573.36 66.88 o 3 2 6 7024.53 7140.05 52.60 o 4 2 6 6917.04 7047.99 44.42 o 5 2 6 531.09 541.02 30.54 o -5 3 6 2412.39 2520.19 60.95 o -4 3 6 1139.02 1192.89 41.88 o -3 3 6 1983.92 1929.22 252.45 o -2 3 6 6865.12 6793.80 70.44 o -1 3 6 2618.65 2656.29 43.12 o 0 3 6 16442.79 16790.39 247.05 o 1 3 6 2588.54 2594.00 80.71 o 2 3 6 7332.00 7360.72 64.26 o 3 3 6 1965.23 2226.33 38.22 o 4 3 6 828.79 862.26 35.54 o 5 3 6 1960.12 2093.86 34.69 o -5 4 6 6520.49 6577.18 76.82 o -4 4 6 1559.41 1593.64 41.47 o -3 4 6 1070.07 1126.44 41.32 o -2 4 6 1641.97 1713.87 42.56 o -1 4 6 6425.29 6345.68 77.55 o 0 4 6 2171.35 2227.69 35.91 o 1 4 6 6187.60 6154.63 34.60 o 2 4 6 1861.60 2018.95 35.85 o 3 4 6 909.17 1010.80 37.33 o 4 4 6 1507.34 1493.66 34.94 o 5 4 6 6344.51 6324.34 56.74 o -5 5 6 1460.04 1484.06 40.90 o -4 5 6 919.92 902.54 32.83 o -3 5 6 3468.48 3542.23 54.58 o -2 5 6 4822.96 4803.91 58.64 o -1 5 6 10632.68 10667.31 65.62 o 0 5 6 76.78 93.77 25.76 o 1 5 6 10226.47 10364.04 101.23 o 2 5 6 4518.27 4466.70 52.64 o 3 5 6 3676.75 3738.77 37.73 o 4 5 6 741.54 768.85 28.16 o 5 5 6 1383.00 1364.35 46.19 o -6 6 6 3435.62 3529.15 96.99 o -5 6 6 1808.02 1822.75 53.29 o -4 6 6 7720.76 7723.67 118.82 o -3 6 6 665.90 630.78 34.11 o -2 6 6 1240.97 1173.96 34.88 o -1 6 6 603.00 563.25 32.21 o 0 6 6 10752.31 10758.90 66.41 o 1 6 6 723.48 768.46 29.85 o 2 6 6 1318.26 1314.09 33.12 o 3 6 6 617.31 654.62 28.05 o 4 6 6 7587.52 7683.03 55.79 o 5 6 6 1865.20 1828.67 40.16 o 6 6 6 3735.48 3711.04 121.69 o 1 0 7 2827.55 2776.55 126.03 o 2 0 7 365.37 399.29 30.74 o 3 0 7 0.88 78.65 27.96 o 4 0 7 12704.05 12832.65 83.74 o 5 0 7 541.95 575.01 35.96 o 6 0 7 46.88 66.35 48.88 o -6 1 7 82.32 34.78 20.90 o -5 1 7 4172.80 4059.98 53.78 o -4 1 7 5826.43 5991.88 45.52 o -3 1 7 16484.92 16924.41 97.00 o -2 1 7 3295.25 3390.56 63.09 o -1 1 7 3361.52 3222.73 129.94 o 0 1 7 8618.10 8454.33 84.36 o 1 1 7 3287.49 3264.30 65.81 o 2 1 7 3555.65 3602.04 52.55 o 3 1 7 16082.26 16115.66 66.41 o 4 1 7 6304.69 6613.63 73.16 o 5 1 7 4111.66 4054.92 43.21 o 6 1 7 89.40 87.76 30.22 o -6 2 7 3278.05 3343.58 44.12 o -5 2 7 11291.83 11525.88 67.25 o -4 2 7 4792.46 4755.90 75.66 o -3 2 7 1215.82 1222.87 40.04 o -2 2 7 5881.88 3993.15 747.21 o -1 2 7 849.31 866.65 51.02 o 0 2 7 12157.83 12225.87 81.82 o 1 2 7 946.11 984.26 48.87 o 2 2 7 6099.25 6053.11 52.00 o 3 2 7 1173.75 1175.45 30.68 o 4 2 7 5226.75 5285.01 46.21 o 5 2 7 11350.12 11348.04 62.90 o 6 2 7 3310.39 3266.79 44.59 o -6 3 7 2281.63 2267.22 45.23 o -5 3 7 1191.74 1121.47 42.59 o -4 3 7 1575.96 1543.63 37.25 o -3 3 7 7791.37 7892.10 90.34 o -2 3 7 370.80 362.55 32.77 o -1 3 7 2114.02 2193.10 33.87 o 0 3 7 16127.50 16130.61 131.08 o 1 3 7 2348.07 2449.14 28.64 o 2 3 7 322.94 304.30 30.86 o 3 3 7 8167.23 8234.33 50.29 o 4 3 7 1577.79 1573.68 30.79 o 5 3 7 1261.74 1277.26 28.44 o 6 3 7 2448.65 2466.81 35.69 o -6 4 7 3406.69 3268.43 67.18 o -5 4 7 850.44 825.85 49.26 o -4 4 7 1775.62 1754.13 54.67 o -3 4 7 10656.97 10765.48 81.08 o -2 4 7 2613.40 2568.95 38.73 o -1 4 7 1481.90 1469.22 34.02 o 0 4 7 4169.94 4178.14 56.85 o 1 4 7 1438.88 1496.51 28.24 o 2 4 7 2648.56 2706.57 41.07 o 3 4 7 11066.89 11168.50 94.59 o 4 4 7 1755.98 1769.98 29.92 o 5 4 7 740.41 744.38 28.06 o 6 4 7 3430.31 3335.84 38.84 o -6 5 7 8678.84 8828.02 78.76 o -5 5 7 2438.53 2417.06 48.90 o -4 5 7 5182.60 5050.12 61.06 o -3 5 7 1101.31 1119.85 49.07 o -2 5 7 7077.45 6815.36 52.34 o -1 5 7 2575.44 2481.98 38.20 o 0 5 7 1386.66 1363.91 29.33 o 1 5 7 2262.19 2225.52 39.57 o 2 5 7 6978.00 6724.53 113.70 o 3 5 7 1155.72 1156.28 29.47 o 4 5 7 5053.61 5023.23 43.48 o 5 5 7 2527.26 2498.64 51.09 o 6 5 7 8816.03 8744.80 56.29 o -6 6 7 1808.78 1821.14 47.91 o -5 6 7 2679.16 2732.95 51.34 o -4 6 7 1552.88 1511.67 47.69 o -3 6 7 695.45 665.42 41.57 o -2 6 7 4578.36 4593.26 53.05 o -1 6 7 3257.72 3214.20 45.06 o 0 6 7 1469.38 1510.74 37.54 o 1 6 7 3142.99 3129.34 41.05 o 2 6 7 5136.98 5184.26 41.14 o 3 6 7 639.82 673.79 36.85 o 4 6 7 1472.87 1555.73 50.16 o 5 6 7 2599.96 2493.82 64.61 o 6 6 7 1679.84 1652.43 42.67 o -7 7 7 7044.48 7304.14 140.84 o -6 7 7 1170.09 1201.13 45.72 o -5 7 7 396.22 435.89 39.04 o -4 7 7 179.88 244.35 67.17 o -3 7 7 1271.32 1253.89 40.82 o -2 7 7 2407.67 2336.09 44.06 o -1 7 7 1380.74 1306.95 45.58 o 0 7 7 2303.95 2348.66 43.34 o 1 7 7 1498.21 1386.77 35.29 o 2 7 7 2581.51 2568.12 38.48 o 3 7 7 1377.50 1417.52 33.48 o 4 7 7 139.72 188.77 32.18 o 5 7 7 413.37 424.44 44.50 o 6 7 7 1203.54 1243.96 45.86 o 7 7 7 6790.04 6664.13 145.24 o 0 0 8 100.78 41.01 38.92 o 1 0 8 2728.92 2786.04 44.53 o 2 0 8 2344.17 2253.81 32.49 o 3 0 8 4862.99 4826.17 39.55 o 4 0 8 1349.27 1480.29 32.78 o 5 0 8 1194.89 1169.53 37.11 o 6 0 8 4829.91 4675.42 54.70 o 7 0 8 5.66 88.25 43.46 o -7 1 8 7649.28 7547.17 74.70 o -6 1 8 10367.97 10172.25 84.92 o -5 1 8 172.84 220.90 29.68 o -4 1 8 2975.78 2985.07 41.32 o -3 1 8 7022.37 6904.12 50.17 o -2 1 8 2474.12 2484.38 40.20 o -1 1 8 1155.91 1216.82 41.85 o 0 1 8 134.40 145.53 32.68 o 1 1 8 991.59 995.66 33.30 o 2 1 8 2360.80 2418.80 33.04 o 3 1 8 7131.53 6961.76 61.98 o 4 1 8 2882.94 2895.97 49.49 o 5 1 8 135.21 68.99 28.52 o 6 1 8 10066.14 9789.22 71.13 o 7 1 8 7406.46 7125.42 65.28 o -7 2 8 705.87 631.52 43.84 o -6 2 8 5942.93 5958.87 112.42 o -5 2 8 2366.69 2288.80 40.99 o -4 2 8 2025.58 2021.80 39.44 o -3 2 8 814.84 885.24 32.47 o -2 2 8 16216.21 16181.87 134.98 o -1 2 8 448.19 559.97 37.12 o 0 2 8 8265.21 8176.75 111.26 o 1 2 8 452.24 511.63 36.25 o 2 2 8 15626.49 15678.71 84.63 o 3 2 8 871.24 869.48 26.99 o 4 2 8 1814.49 1855.11 33.68 o 5 2 8 2469.25 2461.27 37.80 o 6 2 8 5854.06 5843.75 58.31 o 7 2 8 808.72 778.44 35.94 o -7 3 8 2988.53 2907.79 57.02 o -6 3 8 2267.53 2358.18 56.98 o -5 3 8 3558.43 3546.30 40.83 o -4 3 8 1838.83 1824.48 36.40 o -3 3 8 1141.59 1145.84 42.34 o -2 3 8 1184.14 1182.63 31.04 o -1 3 8 4213.43 4353.30 40.98 o 0 3 8 774.26 935.56 34.76 o 1 3 8 4391.96 4463.51 39.58 o 2 3 8 1258.34 1235.89 34.88 o 3 3 8 1024.76 965.50 35.62 o 4 3 8 1986.18 1994.05 32.46 o 5 3 8 3350.01 3311.55 35.84 o 6 3 8 2247.68 2372.15 40.89 o 7 3 8 3044.59 3019.07 45.65 o -7 4 8 442.08 409.76 54.70 o -6 4 8 1608.03 1611.10 52.99 o -5 4 8 5410.53 5361.62 58.68 o -4 4 8 3624.12 3627.87 45.26 o -3 4 8 9323.42 9429.95 87.15 o -2 4 8 3275.31 3230.35 59.55 o -1 4 8 2921.53 2872.80 37.58 o 0 4 8 18.35 168.63 36.84 o 1 4 8 2870.85 2826.80 56.04 o 2 4 8 3279.84 3283.79 43.16 o 3 4 8 9251.35 9362.30 49.86 o 4 4 8 3763.63 3758.67 46.42 o 5 4 8 5644.91 5638.90 49.98 o 6 4 8 1598.82 1639.22 31.96 o 7 4 8 491.49 500.79 30.56 o -7 5 8 3308.36 3336.15 63.12 o -6 5 8 3257.57 3267.68 51.46 o -5 5 8 2055.76 2107.09 43.46 o -4 5 8 807.66 795.78 32.86 o -3 5 8 3741.09 3760.44 70.05 o -2 5 8 1481.06 1480.42 51.44 o -1 5 8 7099.78 7096.95 61.58 o 0 5 8 7059.18 7064.52 66.06 o 1 5 8 7222.90 7037.07 75.88 o 2 5 8 1252.16 1335.27 33.02 o 3 5 8 3932.83 3966.26 43.83 o 4 5 8 950.16 971.21 30.26 o 5 5 8 1931.88 1948.98 35.06 o 6 5 8 3473.79 3490.45 40.39 o 7 5 8 3210.56 3233.42 46.89 o -7 6 8 2857.29 2894.82 60.56 o -6 6 8 825.12 788.11 44.27 o -5 6 8 3495.16 3496.37 77.40 o -4 6 8 2061.41 2083.11 46.55 o -3 6 8 2598.95 2528.01 46.58 o -2 6 8 707.21 681.67 38.43 o -1 6 8 561.22 496.22 38.18 o 0 6 8 3115.16 3042.94 45.74 o 1 6 8 564.21 583.76 36.56 o 2 6 8 653.32 667.64 32.21 o 3 6 8 2450.42 2434.37 46.02 o 4 6 8 2024.66 2093.94 35.85 o 5 6 8 3771.36 3817.44 60.92 o 6 6 8 724.11 672.30 42.07 o 7 6 8 2969.13 3091.84 59.54 o -7 7 8 550.08 567.38 47.50 o -6 7 8 250.93 205.86 58.29 o -5 7 8 3901.84 3924.62 92.43 o -4 7 8 7528.17 7517.97 86.25 o -3 7 8 1557.98 1528.38 39.59 o -2 7 8 1000.45 942.13 42.56 o -1 7 8 579.96 564.20 35.66 o 0 7 8 5222.95 5000.87 55.74 o 1 7 8 455.01 469.80 35.50 o 2 7 8 1083.95 1008.34 32.84 o 3 7 8 1459.90 1440.93 36.05 o 4 7 8 7372.67 7554.13 176.05 o 5 7 8 3704.21 3820.04 60.52 o 6 7 8 249.73 310.40 66.89 o 7 7 8 452.46 493.48 63.72 o -8 8 8 3977.06 4237.24 128.30 o -7 8 8 131.89 145.48 44.84 o -6 8 8 896.80 904.58 62.76 o -5 8 8 1339.37 1282.96 55.25 o -4 8 8 3873.81 3755.63 71.37 o -3 8 8 551.00 513.28 51.01 o -2 8 8 1058.32 961.18 52.97 o -1 8 8 1563.34 1491.48 48.05 o 0 8 8 802.51 873.42 44.83 o 1 8 8 1414.79 1480.89 55.05 o 2 8 8 1054.79 1026.27 38.94 o 3 8 8 450.55 490.84 44.52 o 4 8 8 3821.93 3885.53 52.89 o 5 8 8 1380.51 1397.86 48.04 o 6 8 8 913.87 960.57 49.55 o 7 8 8 152.32 162.38 49.83 o 8 8 8 3703.08 4010.19 136.15 o 1 0 9 5254.44 5305.61 48.75 o 2 0 9 7.25 52.81 28.04 o 3 0 9 7994.99 7917.04 59.70 o 4 0 9 743.89 688.15 34.54 o 5 0 9 8615.93 8546.34 77.94 o 6 0 9 41.34 84.27 56.45 o 7 0 9 127.40 106.39 41.24 o 8 0 9 1658.94 1645.38 53.10 o -8 1 9 5105.89 4879.34 70.17 o -7 1 9 1200.71 1074.17 49.78 o -6 1 9 923.20 975.95 45.22 o -5 1 9 2151.45 2177.86 42.45 o -4 1 9 8615.74 8540.27 63.44 o -3 1 9 1535.72 1561.60 34.00 o -2 1 9 559.83 589.45 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