# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' xray5 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 470.15 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8107 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.9829 _cell_length_b 12.4737 _cell_length_c 14.4368 _cell_angle_alpha 77.378 _cell_angle_beta 70.132 _cell_angle_gamma 86.305 _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 100372.80 96790.61 866.17 o 2 0 0 35538.01 35723.82 309.24 o 3 0 0 42129.41 43425.17 375.42 o 4 0 0 4117.84 4341.72 51.24 o 5 0 0 47275.70 48924.84 428.19 o 6 0 0 13109.51 13806.33 138.69 o 7 0 0 6214.54 6213.69 76.98 o 8 0 0 28368.47 28463.66 315.69 o 9 0 0 8846.76 8344.40 173.02 o 10 0 0 10507.26 10622.90 248.97 o 11 0 0 4886.42 4601.94 123.08 o 12 0 0 1452.81 1628.30 80.27 o 13 0 0 2818.83 2931.53 108.96 o -13 1 0 659.21 772.37 96.62 o -12 1 0 7253.94 7620.36 171.79 o -11 1 0 3938.50 3938.45 112.56 o -10 1 0 6240.57 6220.11 210.24 o -9 1 0 19173.69 19161.72 318.75 o -8 1 0 3883.08 3926.42 75.45 o -7 1 0 11334.88 11903.27 127.69 o -6 1 0 19369.88 20209.51 193.80 o -5 1 0 13123.27 14097.82 138.38 o -4 1 0 17546.17 16840.59 167.54 o -3 1 0 71091.77 68895.46 713.74 o -2 1 0 41992.67 42558.96 366.56 o -1 1 0 73192.52 73369.39 643.31 o 0 1 0 18261.60 18366.83 806.30 o 1 1 0 48771.58 49832.23 766.38 o 2 1 0 1082.10 972.57 16.14 o 3 1 0 3683.40 3892.09 48.98 o 4 1 0 2881.77 2970.18 40.01 o 5 1 0 3423.75 3208.64 44.61 o 6 1 0 21630.37 21004.50 199.50 o 7 1 0 16807.09 16601.81 166.07 o 8 1 0 8126.64 7835.82 140.95 o 9 1 0 27144.90 27447.49 311.78 o 10 1 0 5870.34 5818.43 137.20 o 11 1 0 15737.72 15545.07 266.11 o 12 1 0 11958.94 11610.58 225.33 o 13 1 0 2415.55 2410.93 101.77 o -13 2 0 1254.77 1276.05 78.03 o -12 2 0 64.16 121.34 39.66 o -11 2 0 284.18 291.83 33.56 o -10 2 0 1045.00 1069.18 48.69 o -9 2 0 760.13 792.97 40.61 o -8 2 0 45.13 77.07 20.25 o -7 2 0 4691.74 4392.81 65.05 o -6 2 0 88.54 173.31 23.41 o -5 2 0 3384.30 3383.69 49.66 o -4 2 0 24148.14 24857.74 227.20 o -3 2 0 840.89 733.71 32.50 o -2 2 0 318.24 432.77 14.37 o -1 2 0 1318.32 1357.53 28.37 o 0 2 0 29062.33 30723.81 740.52 o 1 2 0 964.67 960.47 16.83 o 2 2 0 57420.32 60470.28 516.97 o 3 2 0 1767.24 2132.15 32.34 o 4 2 0 9730.99 10576.71 106.07 o 5 2 0 32971.47 33190.16 298.97 o 6 2 0 5466.18 5172.50 68.68 o 7 2 0 26597.86 25684.66 243.77 o 8 2 0 39670.30 39056.95 479.95 o 9 2 0 10631.36 10423.99 146.38 o 10 2 0 17354.91 16758.71 273.21 o 11 2 0 3471.61 3553.96 170.79 o 12 2 0 2032.82 2066.18 90.75 o 13 2 0 3199.75 3000.55 113.15 o -13 3 0 68.42 62.16 40.65 o -12 3 0 201.18 164.55 41.22 o -11 3 0 7104.06 6900.90 123.64 o -10 3 0 2887.13 2906.32 73.10 o -9 3 0 672.61 721.69 56.85 o -8 3 0 4104.64 4237.32 137.15 o -7 3 0 1351.59 1217.38 44.87 o -6 3 0 3672.71 3700.31 70.17 o -5 3 0 341.34 399.93 18.88 o -4 3 0 60517.72 60165.32 523.67 o -3 3 0 4006.78 3612.48 48.09 o -2 3 0 41257.08 42020.50 367.07 o -1 3 0 41303.81 42496.79 370.05 o 0 3 0 16231.03 16825.38 161.28 o 1 3 0 11567.86 12928.18 123.38 o 2 3 0 2376.26 2080.54 32.14 o 3 3 0 4580.63 5138.45 60.12 o 4 3 0 14738.52 15507.08 150.14 o 5 3 0 2751.21 2880.94 44.74 o 6 3 0 10393.17 9989.41 109.96 o 7 3 0 984.23 845.61 28.10 o 8 3 0 149.25 175.66 21.59 o 9 3 0 1161.63 1132.85 95.41 o 10 3 0 212.81 173.54 65.15 o 11 3 0 75.99 75.76 36.85 o 12 3 0 170.62 248.47 49.08 o 13 3 0 78.42 69.30 73.95 o -13 4 0 1.22 -18.25 61.07 o -12 4 0 250.07 242.46 56.23 o -11 4 0 176.98 143.79 29.86 o -10 4 0 394.98 461.75 55.77 o -9 4 0 1436.53 1408.62 51.23 o -8 4 0 4854.02 4968.20 96.88 o -7 4 0 3745.45 3822.69 63.78 o -6 4 0 20293.73 19892.88 198.67 o -5 4 0 12042.16 11845.05 127.04 o -4 4 0 88.13 71.67 18.49 o -3 4 0 9875.26 9638.66 101.94 o -2 4 0 2606.29 2936.10 41.25 o -1 4 0 1084.76 1024.47 22.22 o 0 4 0 3436.21 2935.31 58.92 o 1 4 0 38732.73 38946.82 527.87 o 2 4 0 74.32 119.81 10.83 o 3 4 0 13120.23 13926.22 137.84 o 4 4 0 73.15 136.81 29.49 o 5 4 0 12784.02 12462.62 130.42 o 6 4 0 215.26 318.73 18.95 o 7 4 0 5371.95 5356.24 74.36 o 8 4 0 367.36 383.46 28.44 o 9 4 0 396.04 315.59 40.06 o 10 4 0 2154.23 2048.19 86.16 o 11 4 0 117.62 147.79 39.77 o 12 4 0 1739.72 1564.30 83.72 o 13 4 0 1668.82 1752.33 284.91 o -13 5 0 208.33 322.65 71.31 o -12 5 0 60.39 83.77 37.38 o -11 5 0 941.33 995.33 91.89 o -10 5 0 197.90 191.95 29.96 o -9 5 0 192.85 193.52 26.99 o -8 5 0 2.31 16.42 19.39 o -7 5 0 2522.14 2397.50 51.47 o -6 5 0 86.96 66.83 15.84 o -5 5 0 7228.01 7628.26 93.21 o -4 5 0 5745.96 5782.51 74.29 o -3 5 0 8613.99 8977.97 99.22 o -2 5 0 940.67 828.10 36.11 o -1 5 0 2612.69 2593.63 39.62 o 0 5 0 2447.76 2779.04 54.83 o 1 5 0 21070.12 22162.79 268.53 o 2 5 0 519.86 553.37 23.56 o 3 5 0 20791.13 19964.38 192.43 o 4 5 0 32379.95 32605.94 299.87 o 5 5 0 25466.82 24809.47 237.30 o 6 5 0 33495.61 33005.21 308.79 o 7 5 0 4710.65 4981.58 73.05 o 8 5 0 4977.53 5029.66 90.72 o 9 5 0 5270.90 5018.94 123.92 o 10 5 0 336.65 399.37 46.66 o 11 5 0 2552.05 2470.08 94.99 o 12 5 0 621.71 687.50 63.07 o 13 5 0 1414.88 1284.54 84.66 o -12 6 0 1853.66 2083.38 91.14 o -11 6 0 61.73 66.98 37.97 o -10 6 0 3475.90 3344.74 102.50 o -9 6 0 33.94 103.49 31.11 o -8 6 0 2634.84 2887.59 90.79 o -7 6 0 93.73 136.40 22.55 o -6 6 0 11260.48 11343.59 141.59 o -5 6 0 5499.69 5282.30 74.59 o -4 6 0 1585.74 1647.09 37.58 o -3 6 0 9453.33 9986.09 110.31 o -2 6 0 809.40 848.59 24.92 o -1 6 0 11214.35 12263.38 127.59 o 0 6 0 10815.09 10852.65 124.53 o 1 6 0 3155.30 3160.50 54.04 o 2 6 0 45006.62 44718.15 401.67 o 3 6 0 17175.04 17752.40 178.15 o 4 6 0 19062.91 18957.99 189.93 o 5 6 0 14062.20 13946.14 149.76 o 6 6 0 4404.95 4483.46 81.29 o 7 6 0 3399.36 3270.43 59.69 o 8 6 0 143.85 121.69 31.65 o 9 6 0 960.02 951.57 74.39 o 10 6 0 1424.39 1466.03 75.60 o 11 6 0 1043.01 977.26 67.13 o 12 6 0 3499.75 3390.90 119.37 o -12 7 0 1685.21 1815.37 136.79 o -11 7 0 1177.14 1316.17 165.07 o -10 7 0 999.75 1210.13 168.92 o -9 7 0 533.73 624.61 65.81 o -8 7 0 503.39 477.63 43.58 o -7 7 0 4720.80 4458.55 89.73 o -6 7 0 913.36 784.31 39.75 o -5 7 0 2330.76 2209.02 59.21 o -4 7 0 2725.83 2371.72 58.67 o -3 7 0 7542.19 7760.64 115.68 o -2 7 0 1999.61 2263.72 56.58 o -1 7 0 6712.31 6605.24 83.80 o 0 7 0 15.59 73.53 20.01 o 1 7 0 4154.50 3952.82 60.23 o 2 7 0 81.85 64.44 17.79 o 3 7 0 14711.93 14311.27 153.00 o 4 7 0 185.17 198.29 20.42 o 5 7 0 38.01 87.71 22.11 o 6 7 0 14.99 34.63 16.22 o 7 7 0 408.12 320.67 24.61 o 8 7 0 2172.67 1991.59 77.79 o 9 7 0 1817.47 1716.45 77.49 o 10 7 0 2218.47 2194.81 90.55 o 11 7 0 5287.22 5229.64 144.08 o 12 7 0 3067.75 3199.90 119.40 o -11 8 0 1273.46 1400.55 93.32 o -10 8 0 3677.87 3899.44 157.80 o -9 8 0 999.51 859.14 57.58 o -8 8 0 2998.21 3189.01 96.81 o -7 8 0 3575.18 3451.51 86.87 o -6 8 0 6356.90 6432.92 112.07 o -5 8 0 27528.81 27343.56 317.39 o -4 8 0 14658.98 14614.27 190.67 o -3 8 0 13513.06 13164.86 204.13 o -2 8 0 11750.50 11834.90 286.96 o -1 8 0 71.76 97.23 20.84 o 0 8 0 1312.67 1467.46 48.02 o 1 8 0 197.26 163.26 17.87 o 2 8 0 559.16 565.14 25.88 o 3 8 0 3435.22 3436.89 71.96 o 4 8 0 1279.88 1482.60 41.59 o 5 8 0 58.20 74.68 18.37 o 6 8 0 7.65 27.86 17.67 o 7 8 0 1198.53 1200.03 43.84 o 8 8 0 182.83 258.80 39.92 o 9 8 0 834.79 766.98 57.90 o 10 8 0 3374.80 3479.51 136.57 o 11 8 0 140.69 217.50 48.90 o -11 9 0 3735.80 3696.35 120.98 o -10 9 0 2213.78 2007.11 88.85 o -9 9 0 11170.98 11538.88 217.52 o -8 9 0 6431.71 6512.11 121.76 o -7 9 0 5688.44 6034.28 113.99 o -6 9 0 10691.72 10698.25 160.84 o -5 9 0 6268.15 6127.89 110.51 o -4 9 0 18487.60 18224.30 231.68 o -3 9 0 8981.90 8893.27 136.17 o -2 9 0 279.31 317.15 40.57 o -1 9 0 3843.83 3982.89 130.97 o 0 9 0 43.82 134.32 31.16 o 1 9 0 256.10 228.79 40.90 o 2 9 0 1949.01 1847.20 55.54 o 3 9 0 334.33 408.48 25.47 o 4 9 0 12801.11 12844.62 166.90 o 5 9 0 10743.00 10699.14 161.15 o 6 9 0 4805.06 4743.16 81.37 o 7 9 0 2643.36 2714.68 74.01 o 8 9 0 366.27 342.67 58.32 o 9 9 0 787.79 661.57 78.68 o 10 9 0 356.60 370.97 51.92 o 11 9 0 121.13 86.86 45.26 o -10 10 0 2470.81 2505.58 187.08 o -9 10 0 485.33 507.91 52.28 o -8 10 0 5556.27 5826.12 141.58 o -7 10 0 6000.34 5563.04 142.88 o -6 10 0 4019.33 4142.39 93.38 o -5 10 0 4744.49 4814.89 99.66 o -4 10 0 886.09 938.61 47.23 o -3 10 0 2399.62 2525.58 69.95 o -2 10 0 3503.67 3471.44 80.93 o -1 10 0 1004.87 1058.77 47.85 o 0 10 0 6653.96 6651.54 116.19 o 1 10 0 5005.50 5119.92 120.61 o 2 10 0 20189.03 20461.14 434.39 o 3 10 0 23768.24 22943.54 279.34 o 4 10 0 5764.29 5949.95 117.20 o 5 10 0 7606.28 7480.16 126.21 o 6 10 0 3795.89 3929.43 76.22 o 7 10 0 755.72 837.43 94.86 o 8 10 0 1586.83 1514.17 89.36 o 9 10 0 9.23 73.26 39.14 o 10 10 0 16.15 37.68 39.86 o -9 11 0 4610.52 4832.27 206.22 o -8 11 0 948.00 994.58 103.00 o -7 11 0 3864.15 4061.11 300.64 o -6 11 0 7120.55 6755.25 191.59 o -5 11 0 2569.67 2454.05 97.41 o -4 11 0 5704.08 5714.15 227.68 o -3 11 0 139.63 74.55 36.56 o -2 11 0 146.93 87.43 35.68 o -1 11 0 9416.65 9463.13 245.83 o 0 11 0 2096.96 2081.05 66.57 o 1 11 0 7324.74 7151.46 125.37 o 2 11 0 1972.51 1822.55 62.30 o 3 11 0 1345.24 1296.85 53.65 o 4 11 0 5959.16 6072.29 114.49 o 5 11 0 396.00 373.38 38.46 o 6 11 0 200.28 203.50 39.26 o 7 11 0 19.64 74.83 45.34 o -8 12 0 4228.62 4220.64 196.10 o -7 12 0 1238.73 1191.54 79.58 o -6 12 0 824.23 758.75 84.40 o -5 12 0 2248.01 2344.20 100.75 o -4 12 0 196.63 81.73 89.14 o -3 12 0 84.94 21.68 35.55 o -2 12 0 456.89 425.72 52.49 o -1 12 0 1464.02 1493.71 77.33 o 0 12 0 1788.16 1680.54 78.84 o 1 12 0 1852.55 2075.53 85.20 o 2 12 0 3172.23 3096.38 106.63 o 3 12 0 2530.87 2642.09 97.93 o 4 12 0 122.30 83.11 59.09 o 5 12 0 221.52 230.41 44.31 o 6 12 0 32.15 41.60 55.46 o -7 13 0 772.14 822.81 72.05 o -6 13 0 296.38 292.78 67.24 o -5 13 0 138.57 99.73 42.43 o -4 13 0 740.73 936.67 71.75 o -3 13 0 88.69 151.56 144.60 o -2 13 0 2105.67 2307.89 98.89 o -1 13 0 3659.94 3563.11 138.22 o 0 13 0 1869.34 1893.73 142.73 o 1 13 0 6364.68 6211.02 224.82 o 2 13 0 1854.68 1757.67 133.70 o 3 13 0 1693.31 1654.71 86.15 o 4 13 0 1974.59 2147.32 92.80 o 5 13 0 46.60 78.79 62.29 o 6 13 0 490.68 339.82 78.79 o -5 14 0 2527.63 2667.69 115.39 o -4 14 0 2658.73 2785.50 165.29 o -3 14 0 8318.72 7967.66 272.91 o -2 14 0 4450.65 4516.35 142.37 o -1 14 0 4468.45 4613.25 327.49 o 0 14 0 7171.18 7605.86 243.42 o 1 14 0 1559.69 1639.24 88.92 o 2 14 0 1261.27 1309.01 79.45 o 3 14 0 391.59 379.54 55.32 o 4 14 0 344.81 336.54 54.13 o 0 15 0 1053.33 1111.12 79.10 o -4 -14 1 4376.02 4287.33 199.18 o -3 -14 1 4020.66 4398.85 139.50 o -2 -14 1 3968.24 3763.88 126.47 o -1 -14 1 4336.02 4464.10 139.55 o 0 -14 1 526.97 611.82 62.72 o 1 -14 1 427.57 384.38 55.31 o 2 -14 1 92.36 61.96 43.18 o 3 -14 1 125.46 210.58 51.41 o 4 -14 1 497.70 429.25 106.19 o -6 -13 1 2567.46 2639.75 155.16 o -5 -13 1 6128.37 6201.22 230.87 o -4 -13 1 2036.81 1983.66 134.91 o -3 -13 1 2693.50 2745.27 135.46 o -2 -13 1 3462.35 3392.64 115.79 o -1 -13 1 697.35 620.28 58.63 o 0 -13 1 2250.99 2181.99 95.04 o 1 -13 1 472.32 596.13 59.43 o 2 -13 1 87.66 126.15 42.74 o 3 -13 1 2438.63 2462.69 136.01 o 4 -13 1 2686.36 2768.77 111.14 o 5 -13 1 7592.83 7840.10 190.99 o 6 -13 1 4151.96 4235.96 138.49 o 7 -13 1 2494.00 2800.68 116.87 o -6 -12 1 2852.48 2843.77 151.42 o -5 -12 1 1279.78 1210.93 106.74 o -4 -12 1 4256.82 4386.11 126.46 o -3 -12 1 1609.19 1630.89 79.57 o -2 -12 1 3830.21 3683.76 115.88 o -1 -12 1 3121.04 3154.60 241.44 o 0 -12 1 901.33 873.38 70.21 o 1 -12 1 10990.06 10963.20 326.11 o 2 -12 1 6578.96 6370.06 157.40 o 3 -12 1 2113.31 2063.29 92.99 o 4 -12 1 7534.14 7824.06 182.23 o 5 -12 1 2722.27 2999.64 111.04 o 6 -12 1 4185.97 4171.90 139.65 o 7 -12 1 2577.43 2844.24 110.72 o 8 -12 1 259.20 236.60 75.27 o -8 -11 1 3646.55 3412.92 159.78 o -7 -11 1 2693.40 2750.89 139.54 o -6 -11 1 2578.92 2491.17 120.06 o -5 -11 1 5471.40 5545.42 235.27 o -4 -11 1 637.70 736.18 44.02 o -3 -11 1 2249.43 1968.87 65.58 o -2 -11 1 895.78 942.25 48.46 o -1 -11 1 763.95 660.86 55.08 o 0 -11 1 2771.56 3053.49 97.52 o 1 -11 1 68.75 89.67 26.01 o 2 -11 1 2131.75 2235.13 69.38 o 3 -11 1 1923.80 1961.58 92.77 o 4 -11 1 244.53 272.29 34.67 o 5 -11 1 5577.44 5637.63 172.84 o 6 -11 1 131.15 112.32 30.19 o 7 -11 1 73.36 78.75 52.28 o 8 -11 1 1335.21 1247.43 73.04 o 9 -11 1 28.89 50.52 37.38 o -9 -10 1 3888.62 3924.19 123.81 o -8 -10 1 2965.56 2852.00 101.82 o -7 -10 1 2660.32 2536.96 129.63 o -6 -10 1 79.81 90.74 62.40 o -5 -10 1 594.97 651.96 40.65 o -4 -10 1 368.17 303.62 31.78 o -3 -10 1 2186.90 2127.56 64.40 o -2 -10 1 296.47 315.78 32.14 o -1 -10 1 89.19 112.27 26.97 o 0 -10 1 103.62 98.81 31.02 o 1 -10 1 6469.01 6522.73 197.22 o 2 -10 1 4060.88 4193.99 90.50 o 3 -10 1 3081.55 3013.78 105.23 o 4 -10 1 5888.82 5852.47 110.73 o 5 -10 1 354.65 390.12 35.00 o 6 -10 1 4759.93 4664.30 99.97 o 7 -10 1 150.42 159.80 30.80 o 8 -10 1 60.33 59.93 38.96 o 9 -10 1 2625.01 2549.42 96.86 o 10 -10 1 702.89 711.47 74.39 o -10 -9 1 770.24 766.24 66.11 o -9 -9 1 1383.87 1459.48 78.79 o -8 -9 1 3106.39 3112.55 128.75 o -7 -9 1 1287.81 1279.09 54.76 o -6 -9 1 1119.64 1134.18 50.38 o -5 -9 1 222.27 236.95 24.35 o -4 -9 1 69.48 112.03 22.27 o -3 -9 1 8680.50 8517.00 183.85 o -2 -9 1 2229.69 2153.61 80.36 o -1 -9 1 13671.06 13548.17 183.78 o 0 -9 1 20834.45 20282.36 249.64 o 1 -9 1 9257.95 9092.74 118.85 o 2 -9 1 31357.36 31304.59 358.23 o 3 -9 1 17814.33 17460.08 223.80 o 4 -9 1 2837.18 2909.98 72.36 o 5 -9 1 3686.81 3815.19 84.53 o 6 -9 1 225.25 229.26 30.06 o 7 -9 1 2578.43 2725.63 74.55 o 8 -9 1 896.57 881.18 58.16 o 9 -9 1 215.38 249.40 43.17 o 10 -9 1 2667.77 2577.26 98.91 o 11 -9 1 714.34 765.24 78.68 o -11 -8 1 885.37 1028.92 74.53 o -10 -8 1 5727.25 5894.18 153.69 o -9 -8 1 5562.75 5883.79 145.99 o -8 -8 1 4544.83 4494.04 120.98 o -7 -8 1 16605.10 16207.17 299.23 o -6 -8 1 10079.25 10182.27 155.28 o -5 -8 1 9119.13 9022.66 115.90 o -4 -8 1 14804.08 14861.31 164.87 o -3 -8 1 2086.94 1885.84 69.47 o -2 -8 1 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