# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 197.84 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.8410 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7093 _cell_length_b 13.9463 _cell_length_c 14.0767 _cell_angle_alpha 118.086 _cell_angle_beta 104.170 _cell_angle_gamma 90.036 _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 1635.42 1559.75 36.83 o 2 0 0 19427.42 21349.62 391.38 o 3 0 0 3647.06 4097.56 98.07 o 4 0 0 5519.29 5718.96 135.16 o 5 0 0 69.53 61.76 17.73 o 6 0 0 9847.80 10263.16 233.20 o 7 0 0 31.05 22.61 20.75 o 8 0 0 3681.35 3604.82 126.02 o 9 0 0 132.11 62.17 32.99 o 10 0 0 1350.51 1328.61 87.32 o 11 0 0 116.76 91.04 29.20 o -11 1 0 238.49 256.71 55.42 o -10 1 0 1053.36 1240.50 87.10 o -9 1 0 47.81 67.62 32.13 o -8 1 0 5237.43 5313.50 164.35 o -7 1 0 4.39 -4.44 17.88 o -6 1 0 9184.08 9874.32 231.55 o -5 1 0 1.73 -9.44 12.76 o -4 1 0 808.64 671.30 37.88 o -3 1 0 97.30 85.20 17.05 o -2 1 0 21795.64 22752.97 419.41 o -1 1 0 1403.03 1388.20 36.53 o 1 1 0 379.97 330.63 12.46 o 2 1 0 4004.35 3929.83 60.69 o 3 1 0 73.04 76.24 12.95 o 4 1 0 1828.57 1525.27 53.33 o 5 1 0 467.06 506.99 35.79 o 6 1 0 7155.75 7367.56 178.08 o 7 1 0 1.10 40.60 20.94 o 8 1 0 3342.38 3457.04 120.87 o 9 1 0 3.06 9.98 19.34 o 10 1 0 1753.65 1746.38 68.19 o -11 2 0 178.43 186.14 51.01 o -10 2 0 1196.91 1329.62 90.76 o -9 2 0 2.05 30.12 28.25 o -8 2 0 4379.64 4368.25 148.37 o -7 2 0 18.61 -18.06 18.06 o -6 2 0 9260.55 9898.65 235.21 o -5 2 0 75.92 122.77 24.41 o -4 2 0 9541.13 10223.12 223.46 o -3 2 0 791.55 816.06 39.85 o -2 2 0 1065.52 1117.82 28.06 o -1 2 0 4.52 -3.13 7.46 o 0 2 0 21423.63 21092.58 352.18 o 1 2 0 3636.64 3725.37 54.97 o 2 2 0 7456.31 7450.00 104.82 o 3 2 0 440.77 416.31 18.32 o 4 2 0 6706.74 6343.32 101.51 o 5 2 0 56.06 75.25 16.55 o 6 2 0 5551.12 5460.22 114.83 o 7 2 0 583.20 552.90 50.40 o 8 2 0 1891.91 1923.37 61.64 o 9 2 0 12.17 -17.36 18.04 o 10 2 0 2107.80 2083.09 107.88 o -11 3 0 55.54 65.45 42.13 o -10 3 0 2953.26 2790.48 130.76 o -9 3 0 103.26 163.45 40.83 o -8 3 0 3758.78 4019.67 144.83 o -7 3 0 523.71 500.50 50.04 o -6 3 0 9034.80 9813.23 238.50 o -5 3 0 102.50 109.97 24.70 o -4 3 0 6217.12 6385.48 157.40 o -3 3 0 523.70 502.63 23.48 o -2 3 0 3845.26 4048.14 68.55 o -1 3 0 10712.51 10975.45 151.81 o 0 3 0 4033.39 3860.51 67.68 o 1 3 0 1899.51 1918.92 35.53 o 2 3 0 11437.62 11314.23 154.16 o 3 3 0 0.62 5.91 6.78 o 4 3 0 6439.01 6339.11 102.09 o 5 3 0 8.63 -2.31 10.17 o 6 3 0 3360.45 3412.23 73.69 o 7 3 0 279.78 287.57 25.22 o 8 3 0 1479.40 1558.67 145.84 o 9 3 0 39.02 68.93 32.32 o 10 3 0 1616.48 1536.35 95.01 o -11 4 0 1.50 30.67 38.55 o -10 4 0 1281.91 1425.52 98.93 o -9 4 0 429.01 457.40 59.19 o -8 4 0 2797.20 2834.96 121.92 o -7 4 0 434.77 513.56 52.02 o -6 4 0 6546.59 6800.45 186.40 o -5 4 0 1.24 4.81 16.16 o -4 4 0 11455.88 11546.95 174.08 o -3 4 0 958.89 1003.57 32.24 o -2 4 0 9015.98 9063.21 134.77 o -1 4 0 22153.62 22810.57 301.68 o 0 4 0 2998.98 2956.48 55.97 o 1 4 0 0.08 1.43 8.30 o 2 4 0 9248.17 9161.82 130.94 o 3 4 0 332.74 336.52 18.24 o 4 4 0 5225.09 5202.10 95.46 o 5 4 0 6.98 11.02 19.57 o 6 4 0 1801.15 1753.12 50.25 o 7 4 0 716.54 652.98 53.74 o 8 4 0 2616.93 2563.89 108.29 o 9 4 0 43.78 55.12 33.92 o 10 4 0 1044.21 1087.13 83.48 o -10 5 0 2049.54 2277.10 124.38 o -9 5 0 444.17 423.48 59.78 o -8 5 0 2486.69 2491.16 115.98 o -7 5 0 150.40 157.11 35.26 o -6 5 0 7309.00 7903.85 211.66 o -5 5 0 51.59 50.26 14.72 o -4 5 0 7666.24 7924.73 262.15 o -3 5 0 1368.44 1370.37 40.49 o -2 5 0 7717.31 7472.83 118.79 o -1 5 0 4872.23 5186.04 89.30 o 0 5 0 20218.57 20248.38 274.40 o 1 5 0 1200.19 1242.46 33.07 o 2 5 0 17938.68 18546.77 506.86 o 3 5 0 99.78 89.79 17.04 o 4 5 0 4006.95 3881.10 73.44 o 5 5 0 28.89 29.48 12.72 o 6 5 0 8127.80 8479.99 212.71 o 7 5 0 201.69 192.41 37.62 o 8 5 0 1441.02 1536.91 87.62 o 9 5 0 4.53 0.26 32.73 o -10 6 0 1919.17 1994.61 122.62 o -9 6 0 342.96 323.84 55.08 o -8 6 0 3138.22 3332.77 138.04 o -7 6 0 213.56 155.65 37.69 o -6 6 0 5882.03 5947.64 178.08 o -5 6 0 118.30 103.59 18.15 o -4 6 0 4407.88 4305.00 87.09 o -3 6 0 18.02 10.00 18.71 o -2 6 0 12298.21 12004.54 209.07 o -1 6 0 20.86 30.66 29.59 o 0 6 0 10441.71 10338.38 156.48 o 1 6 0 116.62 115.43 14.06 o 2 6 0 4637.41 4565.92 169.79 o 3 6 0 627.37 739.39 66.00 o 4 6 0 4603.89 4502.15 134.08 o 5 6 0 118.16 132.89 31.20 o 6 6 0 2085.88 2221.95 97.03 o 7 6 0 305.45 237.94 45.19 o 8 6 0 1465.61 1594.79 92.17 o 9 6 0 12.24 -0.15 36.20 o -10 7 0 1224.29 1181.39 98.11 o -9 7 0 267.67 223.83 51.12 o -8 7 0 3212.49 3042.97 135.24 o -7 7 0 173.29 170.99 42.09 o -6 7 0 5361.32 5336.17 203.44 o -5 7 0 26.22 31.43 15.24 o -4 7 0 4085.03 3939.70 85.68 o -3 7 0 778.60 777.24 35.58 o -2 7 0 4351.99 4244.33 85.59 o -1 7 0 43.16 35.39 13.96 o 0 7 0 5043.18 4962.41 92.56 o 1 7 0 586.39 655.21 29.78 o 2 7 0 5137.88 5219.49 92.86 o 3 7 0 6.97 24.55 22.28 o 4 7 0 7327.15 7719.87 200.88 o 5 7 0 14.80 27.20 27.06 o 6 7 0 6139.07 6286.93 186.74 o 7 7 0 66.11 69.37 34.48 o 8 7 0 1373.70 1285.88 87.62 o 9 7 0 18.07 12.05 36.46 o -10 8 0 949.96 959.73 91.99 o -9 8 0 89.82 90.57 41.12 o -8 8 0 3925.05 4116.44 161.77 o -7 8 0 1028.13 1121.24 79.60 o -6 8 0 2234.36 2307.28 70.30 o -5 8 0 36.90 48.69 36.68 o -4 8 0 5225.19 5284.22 107.77 o -3 8 0 30.81 66.33 20.86 o -2 8 0 3660.46 3753.97 83.10 o -1 8 0 49.50 58.71 16.34 o 0 8 0 2439.23 2376.51 60.42 o 1 8 0 292.31 308.57 23.55 o 2 8 0 3480.19 3293.07 116.84 o 3 8 0 518.25 526.51 52.47 o 4 8 0 6647.28 6628.30 189.01 o 5 8 0 207.86 209.05 43.89 o 6 8 0 1699.65 1567.37 92.70 o 7 8 0 0.61 -22.73 30.97 o 8 8 0 706.57 517.70 67.21 o -9 9 0 146.54 194.61 51.83 o -8 9 0 2117.76 2148.06 115.80 o -7 9 0 509.04 490.31 38.60 o -6 9 0 1869.19 1822.55 138.63 o -5 9 0 164.05 133.49 24.32 o -4 9 0 3574.99 3500.96 87.11 o -3 9 0 21.93 21.90 16.46 o -2 9 0 3646.43 3535.28 83.79 o -1 9 0 56.07 67.88 18.30 o 0 9 0 2962.51 2872.26 135.69 o 1 9 0 379.59 410.75 49.03 o 2 9 0 4822.95 4654.07 153.15 o 3 9 0 1.11 -24.55 24.55 o 4 9 0 4010.09 4256.64 151.92 o 5 9 0 0.96 -14.89 28.32 o 6 9 0 1637.73 1691.86 100.72 o 7 9 0 85.68 81.05 41.12 o -9 10 0 164.41 172.37 52.17 o -8 10 0 1898.79 2020.51 116.62 o -7 10 0 1037.75 1099.00 54.88 o -6 10 0 2055.18 1993.19 70.62 o -5 10 0 132.64 93.25 28.51 o -4 10 0 5007.63 5012.28 111.78 o -3 10 0 15.07 -17.73 17.73 o -2 10 0 5665.49 5710.55 116.81 o -1 10 0 19.84 7.35 26.72 o 0 10 0 2769.00 2788.99 113.74 o 1 10 0 5.15 -10.49 25.34 o 2 10 0 3209.01 3179.81 129.19 o 3 10 0 72.31 48.36 36.94 o 4 10 0 1441.29 1399.59 92.10 o 5 10 0 14.34 -7.28 32.32 o 6 10 0 1509.75 1485.71 100.12 o 7 10 0 6.16 -10.15 33.73 o -8 11 0 1782.50 2033.46 119.04 o -7 11 0 27.57 46.74 24.25 o -6 11 0 1053.03 1000.47 54.11 o -5 11 0 29.67 46.02 22.08 o -4 11 0 2404.05 2327.80 74.72 o -3 11 0 177.81 125.07 25.50 o -2 11 0 3472.15 3381.62 133.11 o -1 11 0 3.45 3.10 28.03 o 0 11 0 3140.07 3063.08 124.79 o 1 11 0 170.65 200.43 45.30 o 2 11 0 2760.82 2820.89 125.91 o 3 11 0 6.47 20.30 36.79 o 4 11 0 1854.85 1648.08 105.68 o 5 11 0 49.42 94.30 46.95 o 6 11 0 960.97 923.72 89.90 o -7 12 0 35.61 50.75 27.63 o -6 12 0 1462.51 1481.51 87.49 o -5 12 0 86.95 56.57 26.98 o -4 12 0 2311.39 2226.62 76.30 o -3 12 0 70.00 27.73 31.57 o -2 12 0 2429.92 2100.97 108.56 o -1 12 0 34.42 42.17 34.41 o 0 12 0 3688.65 3315.68 135.98 o 1 12 0 0.81 44.67 36.12 o 2 12 0 2727.11 2483.13 123.74 o 3 12 0 22.62 -19.33 36.76 o 4 12 0 1694.67 1494.93 107.29 o 5 12 0 36.03 -24.33 39.67 o -6 13 0 1497.18 1414.76 68.65 o -5 13 0 167.51 159.42 46.80 o -4 13 0 1546.64 1520.76 97.66 o -3 13 0 21.50 -1.98 33.44 o -2 13 0 3103.44 3097.26 135.95 o -1 13 0 9.39 29.63 33.25 o 0 13 0 1375.35 1441.42 94.00 o 1 13 0 181.97 127.81 42.65 o 2 13 0 2184.30 2042.53 115.91 o 3 13 0 35.92 0.07 41.27 o -4 14 0 1533.26 1468.40 100.94 o -3 14 0 71.97 92.99 42.58 o -2 14 0 1579.69 1842.54 108.97 o -1 14 0 63.05 59.82 39.41 o 0 14 0 790.90 818.67 79.08 o 1 14 0 59.88 25.67 38.25 o 1 -15 1 4.91 22.05 37.17 o 2 -15 1 1118.77 1201.24 93.97 o -2 -14 1 2380.05 2095.74 118.82 o -1 -14 1 32.82 -0.49 35.60 o 0 -14 1 753.37 772.24 76.13 o 1 -14 1 10.16 -2.16 32.28 o 2 -14 1 793.45 646.11 72.06 o 3 -14 1 8.79 -21.68 30.49 o 4 -14 1 1529.75 1557.59 101.91 o 5 -14 1 209.06 139.04 47.13 o -4 -13 1 1630.91 1492.39 112.03 o -3 -13 1 136.04 115.53 49.00 o -2 -13 1 3289.91 2933.70 135.16 o -1 -13 1 11.99 -25.23 29.89 o 0 -13 1 2340.67 2373.76 116.84 o 1 -13 1 9.54 20.45 32.84 o 2 -13 1 1781.72 1660.47 98.78 o 3 -13 1 139.04 141.54 43.03 o 4 -13 1 1607.94 1356.52 91.20 o 5 -13 1 121.05 126.54 28.90 o 6 -13 1 2514.77 2441.25 83.77 o -5 -12 1 79.62 -22.35 38.59 o -4 -12 1 1353.37 1210.91 96.50 o -3 -12 1 20.77 -21.31 33.66 o -2 -12 1 3395.22 3018.86 133.48 o -1 -12 1 4.69 27.09 31.20 o 0 -12 1 2368.50 2399.13 113.11 o 1 -12 1 660.98 549.61 61.39 o 2 -12 1 1124.68 1220.16 82.84 o 3 -12 1 432.29 389.70 54.18 o 4 -12 1 1580.65 1561.61 63.17 o 5 -12 1 38.96 19.13 21.72 o 6 -12 1 854.52 844.22 50.60 o 7 -12 1 21.29 53.35 25.38 o -6 -11 1 1342.21 1395.89 102.73 o -5 -11 1 200.07 150.02 51.91 o -4 -11 1 2152.62 2013.23 112.77 o -3 -11 1 4.88 -15.67 33.51 o -2 -11 1 2778.63 2697.97 121.02 o -1 -11 1 327.17 272.64 47.92 o 0 -11 1 7054.47 7167.39 206.07 o 1 -11 1 2.45 -26.12 26.12 o 2 -11 1 2632.10 2629.94 113.86 o 3 -11 1 81.47 74.54 22.52 o 4 -11 1 3687.71 3588.83 93.75 o 5 -11 1 2.15 -2.98 18.55 o 6 -11 1 4282.85 4424.20 109.72 o 7 -11 1 483.10 444.76 40.36 o 8 -11 1 2329.36 2437.19 128.71 o -7 -10 1 142.10 114.23 49.78 o -6 -10 1 1287.14 1132.21 88.70 o -5 -10 1 2.07 -19.82 31.83 o -4 -10 1 2338.36 2207.66 110.31 o -3 -10 1 16.04 48.03 32.20 o -2 -10 1 2722.94 2604.75 114.68 o -1 -10 1 116.42 94.45 35.30 o 0 -10 1 2585.51 2521.27 106.13 o 1 -10 1 254.33 229.48 41.89 o 2 -10 1 1632.80 1552.60 78.18 o 3 -10 1 3.00 1.61 18.01 o 4 -10 1 3460.87 3685.30 91.97 o 5 -10 1 278.23 304.02 32.31 o 6 -10 1 3703.49 3737.60 111.17 o 7 -10 1 78.71 104.27 57.51 o 8 -10 1 1784.91 1773.02 107.77 o 9 -10 1 43.93 76.72 41.50 o -8 -9 1 912.18 998.28 86.17 o -7 -9 1 0.10 5.08 34.22 o -6 -9 1 2251.65 2232.85 112.96 o -5 -9 1 22.40 11.23 28.29 o -4 -9 1 3146.31 2960.61 120.65 o -3 -9 1 464.39 420.08 50.94 o -2 -9 1 2388.99 2166.83 98.78 o -1 -9 1 405.09 424.71 48.51 o 0 -9 1 4503.77 4411.61 88.22 o 1 -9 1 945.95 937.61 64.35 o 2 -9 1 5133.58 4862.05 99.46 o 3 -9 1 135.80 164.71 23.11 o 4 -9 1 3985.37 3865.17 90.83 o 5 -9 1 61.77 50.60 18.83 o 6 -9 1 2660.53 2700.18 78.41 o 7 -9 1 562.95 558.98 62.25 o 8 -9 1 1446.65 1586.47 99.90 o 9 -9 1 146.81 190.99 49.97 o -8 -8 1 1155.28 1161.35 86.80 o -7 -8 1 105.37 61.13 39.22 o -6 -8 1 4629.61 4881.59 163.60 o -5 -8 1 159.04 152.11 38.29 o -4 -8 1 7189.60 7702.41 205.13 o -3 -8 1 3.34 -12.87 20.34 o -2 -8 1 4815.28 4542.86 139.64 o -1 -8 1 60.34 36.73 13.03 o 0 -8 1 10957.36 10591.21 208.04 o 1 -8 1 3402.79 3618.40 87.40 o 2 -8 1 6224.52 5848.69 108.62 o 3 -8 1 3.54 -8.64 11.96 o 4 -8 1 3404.24 3391.58 111.37 o 5 -8 1 43.00 52.97 17.93 o 6 -8 1 3451.31 3320.99 160.04 o 7 -8 1 662.25 643.65 63.59 o 8 -8 1 3340.29 3337.25 143.78 o 9 -8 1 250.59 254.58 54.15 o 10 -8 1 1443.98 1427.46 104.49 o -9 -7 1 1.23 -6.08 36.42 o -8 -7 1 1194.37 1200.09 85.01 o -7 -7 1 71.85 101.13 37.24 o -6 -7 1 3556.72 3784.61 134.16 o -5 -7 1 464.56 511.92 51.68 o -4 -7 1 3287.53 3404.35 115.31 o -3 -7 1 467.62 510.58 43.44 o -2 -7 1 6200.28 5849.97 96.19 o -1 -7 1 3.49 5.94 9.80 o 0 -7 1 10346.75 9866.56 151.42 o 1 -7 1 3568.44 3291.43 69.49 o 2 -7 1 6540.59 6401.68 111.69 o 3 -7 1 657.25 695.97 32.54 o 4 -7 1 4912.13 4824.65 96.74 o 5 -7 1 291.85 301.04 22.12 o 6 -7 1 2115.57 2257.25 101.54 o 7 -7 1 474.43 530.09 56.95 o 8 -7 1 3287.63 3446.70 144.08 o 9 -7 1 156.65 114.38 44.15 o 10 -7 1 1883.21 1804.52 115.50 o -9 -6 1 0.13 -8.73 31.98 o -8 -6 1 718.61 788.14 67.25 o -7 -6 1 193.34 159.31 39.59 o -6 -6 1 2347.07 2421.04 100.57 o -5 -6 1 541.44 587.52 49.00 o -4 -6 1 2872.14 2771.00 96.39 o -3 -6 1 81.84 75.98 10.78 o -2 -6 1 3604.78 3403.87 85.18 o -1 -6 1 271.64 257.17 16.24 o 0 -6 1 22935.95 22952.87 308.65 o 1 -6 1 8625.45 8688.15 134.76 o 2 -6 1 17759.39 17921.81 250.44 o 3 -6 1 254.86 248.91 20.23 o 4 -6 1 6506.73 6301.32 113.11 o 5 -6 1 960.56 1005.71 40.78 o 6 -6 1 6732.02 7426.56 204.91 o 7 -6 1 35.88 23.29 24.48 o 8 -6 1 3167.65 3055.47 131.88 o 9 -6 1 73.42 102.51 40.08 o 10 -6 1 2085.33 2201.42 126.51 o -10 -5 1 1847.83 1859.52 106.35 o -9 -5 1 62.28 83.52 39.48 o -8 -5 1 2176.77 2228.26 101.80 o -7 -5 1 154.66 152.25 35.04 o -6 -5 1 6499.69 6364.84 171.03 o -5 -5 1 448.72 467.84 24.85 o -4 -5 1 2374.85 2232.34 48.30 o -3 -5 1 877.02 887.21 28.40 o -2 -5 1 12925.74 12996.89 358.97 o -1 -5 1 2605.79 2719.85 50.31 o 0 -5 1 13592.29 13314.47 185.82 o 1 -5 1 1342.61 1453.43 37.81 o 2 -5 1 9463.91 9132.88 137.86 o 3 -5 1 304.52 313.52 20.44 o 4 -5 1 6868.04 6867.72 111.85 o 5 -5 1 503.90 526.51 45.00 o 6 -5 1 2728.02 2774.39 107.44 o 7 -5 1 202.36 184.12 37.35 o 8 -5 1 1470.21 1291.48 85.87 o 9 -5 1 54.77 72.43 35.68 o 10 -5 1 1168.23 1196.13 93.93 o -10 -4 1 2145.31 2085.48 110.09 o -9 -4 1 117.19 133.93 39.44 o -8 -4 1 3556.31 3379.76 125.13 o -7 -4 1 85.71 82.28 29.18 o -6 -4 1 5542.64 5492.72 232.26 o -5 -4 1 203.26 221.29 17.33 o -4 -4 1 4762.35 4450.67 112.85 o -3 -4 1 191.03 189.94 13.24 o -2 -4 1 5901.20 5708.82 84.25 o -1 -4 1 3834.74 3698.37 94.71 o 0 -4 1 39142.19 36563.73 758.66 o 1 -4 1 2.72 21.61 8.40 o 2 -4 1 14762.60 14021.99 281.86 o 3 -4 1 151.52 159.44 14.75 o 4 -4 1 5857.72 6036.45 154.05 o 5 -4 1 128.28 153.00 27.32 o 6 -4 1 6519.84 6935.54 188.42 o 7 -4 1 304.06 295.33 43.44 o 8 -4 1 2743.76 2700.73 117.62 o 9 -4 1 23.49 55.98 33.21 o 10 -4 1 1577.84 1696.22 104.71 o -10 -3 1 2632.42 2730.21 121.32 o -9 -3 1 4.80 1.46 24.41 o -8 -3 1 4790.62 4483.80 97.58 o -7 -3 1 284.89 299.72 36.25 o -6 -3 1 7096.74 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