# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' B in I2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 701.48 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.7700 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 15.5234 _cell_length_b 9.3533 _cell_length_c 21.5265 _cell_angle_alpha 90.000 _cell_angle_beta 109.287 _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 0 -12 0 374.35 417.37 120.57 o 2 -12 0 16.61 -28.33 78.35 o 1 -11 0 86.20 14.64 69.70 o 3 -11 0 212.36 95.28 72.66 o 5 -11 0 176.92 127.68 79.25 o 7 -11 0 76.03 41.37 80.65 o 0 -10 0 3463.76 3340.88 218.20 o 2 -10 0 82.33 113.25 65.17 o 4 -10 0 2705.05 2698.30 136.86 o 6 -10 0 93.25 24.17 66.62 o 8 -10 0 187.37 175.76 74.03 o 10 -10 0 61.10 -118.62 120.08 o 1 -9 0 794.63 713.77 60.99 o 3 -9 0 414.21 422.33 60.40 o 5 -9 0 1144.03 1206.33 81.81 o 7 -9 0 190.89 215.76 89.82 o 9 -9 0 411.24 483.27 104.95 o 0 -8 0 3077.14 2987.95 189.40 o 2 -8 0 68.83 14.61 50.04 o 4 -8 0 1195.08 1090.03 99.09 o 6 -8 0 206.53 114.23 71.76 o 8 -8 0 244.66 119.60 86.89 o 10 -8 0 60.91 14.64 84.94 o 1 -7 0 1052.54 1104.39 73.95 o 3 -7 0 3673.52 3850.50 212.83 o 5 -7 0 3879.28 3730.55 149.81 o 7 -7 0 2155.43 2266.10 101.38 o 9 -7 0 2700.83 2590.52 120.97 o 11 -7 0 90.78 39.89 56.14 o 13 -7 0 296.38 308.02 87.38 o 15 -7 0 1.79 21.48 97.63 o 0 -6 0 37449.33 35178.71 1266.08 o 2 -6 0 834.38 801.15 37.14 o 4 -6 0 17446.80 17222.60 504.04 o 6 -6 0 1913.61 1975.52 70.41 o 8 -6 0 619.49 768.18 51.71 o 10 -6 0 185.04 244.07 61.02 o 12 -6 0 27.05 -55.65 66.39 o 14 -6 0 9.87 -27.82 81.52 o 16 -6 0 31.72 111.79 102.02 o 1 -5 0 1071.01 1316.01 49.03 o 3 -5 0 691.10 706.51 34.91 o 5 -5 0 1960.98 2078.91 69.47 o 7 -5 0 1258.35 1259.83 75.25 o 9 -5 0 64.36 94.93 39.54 o 11 -5 0 26.24 62.85 44.96 o 13 -5 0 65.92 46.37 69.32 o 15 -5 0 68.52 19.04 87.87 o 17 -5 0 12.19 -76.64 102.02 o 0 -4 0 42672.79 44828.45 1623.46 o 2 -4 0 135.52 208.81 23.21 o 4 -4 0 18110.24 17827.20 647.52 o 6 -4 0 62.70 54.67 39.05 o 8 -4 0 944.96 921.06 49.30 o 10 -4 0 290.78 280.57 84.21 o 12 -4 0 800.14 869.29 62.10 o 14 -4 0 309.76 348.05 80.06 o 16 -4 0 54.25 52.52 84.21 o 1 -3 0 7491.90 7650.35 226.61 o 3 -3 0 5079.39 5360.03 203.56 o 5 -3 0 22915.52 23333.91 1166.67 o 7 -3 0 1019.87 1021.41 55.07 o 9 -3 0 9614.00 9823.30 360.25 o 11 -3 0 170.14 272.41 42.04 o 13 -3 0 805.67 708.79 84.94 o 15 -3 0 94.71 238.19 59.91 o 17 -3 0 1.42 -8.40 85.18 o 0 -2 0 5141.60 4861.45 253.84 o 2 -2 0 195.55 202.48 15.22 o 4 -2 0 5822.01 5814.81 325.59 o 6 -2 0 675.19 641.25 38.27 o 8 -2 0 911.81 900.23 76.64 o 10 -2 0 118.60 103.58 34.25 o 12 -2 0 436.96 368.43 49.26 o 14 -2 0 26.98 81.18 51.50 o 16 -2 0 10.86 115.23 63.68 o 18 -2 0 3.65 -48.77 108.61 o 1 -1 0 110.58 61.76 11.47 o 3 -1 0 10615.21 10741.30 454.71 o 5 -1 0 13070.35 13189.43 472.42 o 7 -1 0 8420.16 8924.12 310.20 o 9 -1 0 13093.16 12645.73 468.07 o 11 -1 0 782.03 672.16 50.50 o 13 -1 0 2138.60 2078.19 84.55 o 15 -1 0 9.27 99.00 65.90 o 17 -1 0 50.59 -26.84 68.24 o 2 0 0 33357.35 30668.82 1054.04 o 4 0 0 492075.09 482275.34 14437.12 o 6 0 0 7359.47 6624.56 202.39 o 8 0 0 54869.48 57007.96 2062.09 o 10 0 0 6337.25 6321.94 198.52 o 12 0 0 1815.91 1566.46 70.27 o 14 0 0 820.00 784.25 65.32 o 16 0 0 227.55 180.07 93.72 o 18 0 0 48.27 -69.63 72.82 o 1 1 0 121.84 105.58 5.22 o 3 1 0 9976.58 10596.64 392.87 o 5 1 0 13231.38 12938.50 387.26 o 7 1 0 7742.40 8148.95 223.33 o 9 1 0 13118.06 12779.31 337.52 o 11 1 0 706.35 567.94 39.48 o 13 1 0 2135.00 1932.47 84.12 o 15 1 0 16.04 20.96 56.50 o 17 1 0 60.58 -24.75 69.03 o 0 2 0 5396.49 4991.30 268.97 o 2 2 0 304.31 302.41 12.76 o 4 2 0 6457.69 6567.68 197.50 o 6 2 0 931.94 867.27 44.41 o 8 2 0 1060.27 1046.77 51.88 o 10 2 0 188.88 207.65 25.37 o 12 2 0 403.37 398.69 34.80 o 14 2 0 26.94 24.87 52.30 o 16 2 0 9.46 75.38 65.41 o 18 2 0 2.61 -38.58 76.24 o 1 3 0 7456.52 7635.90 235.63 o 3 3 0 5523.67 5616.14 147.76 o 5 3 0 22910.88 22939.27 704.93 o 7 3 0 1107.13 1092.09 40.38 o 9 3 0 9563.41 9604.04 367.42 o 11 3 0 138.52 131.13 34.74 o 13 3 0 764.06 872.48 45.91 o 15 3 0 66.67 8.45 60.99 o 17 3 0 2.18 -47.47 72.28 o 0 4 0 44596.36 45111.61 2393.87 o 2 4 0 133.22 199.99 20.86 o 4 4 0 18146.13 17821.73 468.11 o 6 4 0 255.35 260.75 21.10 o 8 4 0 747.51 743.49 34.66 o 10 4 0 421.87 312.03 30.98 o 12 4 0 781.57 833.04 68.49 o 14 4 0 294.80 295.73 42.78 o 16 4 0 67.35 45.86 69.42 o 1 5 0 1261.94 1453.25 65.06 o 3 5 0 1073.81 1047.20 49.53 o 5 5 0 1796.25 1931.18 74.32 o 7 5 0 1690.53 1712.77 56.43 o 9 5 0 76.50 144.34 37.84 o 11 5 0 45.25 -6.35 33.04 o 13 5 0 70.33 46.78 35.78 o 15 5 0 71.83 81.23 69.84 o 17 5 0 9.93 -0.28 80.18 o 0 6 0 37426.60 34542.74 1866.67 o 2 6 0 891.73 864.74 51.58 o 4 6 0 16928.04 16781.55 524.32 o 6 6 0 1750.64 1826.49 76.62 o 8 6 0 635.36 749.24 38.53 o 10 6 0 157.51 233.44 43.11 o 12 6 0 25.87 13.44 25.48 o 14 6 0 6.78 14.16 55.08 o 16 6 0 32.76 54.08 79.28 o 1 7 0 960.02 1059.58 66.63 o 3 7 0 3298.63 3381.88 222.59 o 5 7 0 3948.86 3786.55 161.01 o 7 7 0 1977.07 2085.33 117.30 o 9 7 0 2742.34 2828.25 155.72 o 11 7 0 69.95 173.64 67.74 o 13 7 0 293.09 385.98 79.70 o 15 7 0 5.40 -132.29 137.17 o 2 8 0 51.83 -3.91 62.48 o 4 8 0 1099.58 1056.84 108.37 o 6 8 0 145.81 232.51 54.50 o 8 8 0 307.20 218.58 81.52 o 10 8 0 38.47 86.80 71.28 o 12 8 0 85.28 -5.85 107.88 o 14 8 0 21.09 -84.90 84.90 o 7 9 0 190.46 386.44 73.04 o 9 9 0 389.02 498.07 81.03 o 11 9 0 33.95 58.93 82.86 o -1 -12 1 185.23 218.38 82.36 o 1 -12 1 454.52 508.93 88.36 o -8 -11 1 290.01 320.48 84.56 o -6 -11 1 25.37 -17.65 75.05 o -4 -11 1 1078.68 1020.03 91.27 o -2 -11 1 81.04 125.11 71.25 o 0 -11 1 801.74 880.25 210.88 o 2 -11 1 28.33 -29.77 69.79 o 4 -11 1 409.96 449.96 79.73 o 6 -11 1 159.80 160.85 78.53 o -9 -10 1 66.04 102.02 118.62 o -7 -10 1 158.19 189.28 71.61 o -5 -10 1 109.99 65.33 63.50 o -3 -10 1 99.41 65.88 62.43 o -1 -10 1 88.06 119.89 69.81 o 1 -10 1 133.26 74.95 61.44 o 3 -10 1 45.16 107.91 63.33 o 5 -10 1 51.81 21.53 85.67 o 7 -10 1 35.42 -32.45 70.60 o 9 -10 1 29.49 92.76 74.94 o -10 -9 1 172.38 37.59 101.05 o -8 -9 1 264.05 309.49 93.72 o -6 -9 1 1258.61 1234.52 117.64 o -4 -9 1 286.37 341.88 69.07 o -2 -9 1 1830.06 1744.68 100.96 o 0 -9 1 308.30 252.36 55.39 o 2 -9 1 425.41 320.74 53.86 o 4 -9 1 1081.58 1043.32 75.42 o 6 -9 1 789.46 722.68 84.69 o 8 -9 1 502.64 583.82 107.88 o -11 -8 1 84.94 155.23 92.75 o -9 -8 1 411.66 440.31 97.63 o -7 -8 1 322.24 465.69 84.45 o -5 -8 1 596.09 633.13 84.45 o -3 -8 1 7799.46 7880.64 302.88 o -1 -8 1 2265.75 2183.38 104.74 o 1 -8 1 10635.34 10042.09 381.07 o 3 -8 1 2141.81 2025.96 152.79 o 5 -8 1 4908.85 4902.95 286.05 o 7 -8 1 2367.45 2535.43 169.88 o 9 -8 1 135.09 184.52 85.91 o -12 -7 1 115.71 97.63 43.45 o -10 -7 1 111.14 58.46 49.03 o -8 -7 1 1236.18 1562.90 87.58 o -6 -7 1 91.34 82.64 36.56 o -4 -7 1 1636.74 1589.01 80.27 o -2 -7 1 211.29 189.23 26.43 o 0 -7 1 1403.94 1247.94 55.40 o 2 -7 1 101.80 103.63 25.33 o 4 -7 1 1017.40 998.83 58.83 o 6 -7 1 63.54 115.58 36.75 o 8 -7 1 96.06 223.66 55.16 o 10 -7 1 285.78 354.74 121.06 o 12 -7 1 166.50 251.40 82.01 o 14 -7 1 10.82 11.72 90.31 o -15 -6 1 206.94 160.11 92.26 o -13 -6 1 149.23 163.04 75.66 o -11 -6 1 1311.70 1324.34 99.09 o -9 -6 1 30.07 80.46 39.41 o -7 -6 1 630.79 734.30 38.30 o -5 -6 1 636.35 597.92 31.83 o -3 -6 1 1757.94 1868.76 67.91 o -1 -6 1 609.34 648.31 31.07 o 1 -6 1 5379.76 5557.33 147.64 o 3 -6 1 165.46 192.17 20.45 o 5 -6 1 2714.53 2671.66 88.42 o 7 -6 1 386.07 291.95 39.50 o 9 -6 1 227.49 209.63 42.53 o 11 -6 1 4.26 -28.80 63.46 o 13 -6 1 102.77 150.84 78.59 o 15 -6 1 23.77 -91.28 91.28 o -16 -5 1 31.05 -1.95 92.26 o -14 -5 1 6.78 0.49 76.64 o -12 -5 1 1468.20 1549.73 92.97 o -10 -5 1 459.96 488.64 61.99 o -8 -5 1 12580.07 12459.30 463.05 o -6 -5 1 7229.90 7192.00 324.37 o -4 -5 1 26264.23 26098.84 790.34 o -2 -5 1 15202.41 15369.81 460.95 o 0 -5 1 8184.22 8420.69 222.37 o 2 -5 1 2473.89 2588.09 83.83 o 4 -5 1 3246.88 3262.37 104.66 o 6 -5 1 3782.47 3331.93 301.43 o 8 -5 1 865.56 891.85 53.63 o 10 -5 1 2461.12 2345.87 105.03 o 12 -5 1 227.96 183.06 70.29 o 14 -5 1 208.99 116.67 82.01 o 16 -5 1 42.37 146.93 100.07 o -17 -4 1 83.39 224.06 100.56 o -15 -4 1 2.50 -9.35 57.75 o -13 -4 1 222.37 320.12 53.37 o -11 -4 1 436.99 375.00 44.48 o -9 -4 1 1340.78 1410.74 100.56 o -7 -4 1 2739.29 2925.85 110.14 o -5 -4 1 2357.97 2522.00 163.04 o -3 -4 1 32568.70 32760.79 960.92 o -1 -4 1 7686.10 7881.99 235.70 o 1 -4 1 53580.40 54662.36 1602.34 o 3 -4 1 14257.95 14464.35 515.37 o 5 -4 1 17767.97 18143.44 935.78 o 7 -4 1 7577.30 7903.97 286.58 o 9 -4 1 1664.64 1869.16 107.39 o 11 -4 1 1584.45 1752.58 85.91 o 13 -4 1 76.02 63.46 68.83 o 15 -4 1 227.29 159.14 87.87 o 17 -4 1 11.17 16.66 72.79 o -18 -3 1 4.24 -34.42 75.31 o -16 -3 1 2.38 -61.58 61.58 o -14 -3 1 56.24 53.07 76.88 o -12 -3 1 673.51 647.73 54.07 o -10 -3 1 416.91 424.61 40.77 o -8 -3 1 667.18 607.74 47.84 o -6 -3 1 2851.09 2859.21 113.30 o -2 -3 1 13922.86 14421.69 422.83 o 0 -3 1 1429.89 1243.85 39.99 o 2 -3 1 2189.72 2125.69 81.06 o 4 -3 1 7724.18 7760.07 372.46 o 6 -3 1 2306.18 2294.79 90.91 o 8 -3 1 1368.01 1573.10 66.21 o 10 -3 1 241.67 215.80 38.93 o 12 -3 1 655.25 658.51 74.20 o 14 -3 1 63.02 -24.41 71.76 o 16 -3 1 1.67 -19.58 69.32 o 18 -3 1 33.32 59.24 79.31 o -17 -2 1 12.72 -30.21 67.07 o -15 -2 1 344.99 328.69 60.07 o -13 -2 1 146.56 171.68 39.48 o -11 -2 1 1904.71 1808.05 89.11 o -9 -2 1 365.77 388.47 35.19 o -7 -2 1 4205.87 4166.33 236.26 o -5 -2 1 165.05 136.74 16.26 o -3 -2 1 84661.96 93648.68 6888.49 o -1 -2 1 7349.67 7315.18 205.87 o 1 -2 1 202106.98 194989.94 11643.28 o 3 -2 1 19749.25 19121.88 671.88 o 5 -2 1 26758.55 26898.14 947.28 o 7 -2 1 12492.21 11931.32 441.70 o 9 -2 1 671.83 641.79 46.37 o 11 -2 1 2743.92 2813.42 128.24 o 13 -2 1 231.83 235.77 67.85 o 15 -2 1 74.74 -27.73 73.95 o 17 -2 1 80.77 93.94 72.14 o -18 -1 1 18.49 2.15 91.28 o -16 -1 1 32.88 67.43 61.01 o -14 -1 1 156.11 194.58 43.49 o -12 -1 1 1005.05 1182.50 67.13 o -10 -1 1 229.79 218.62 35.15 o -8 -1 1 10875.18 10426.88 361.28 o -6 -1 1 18474.58 19188.56 954.82 o -2 -1 1 15049.58 16018.57 575.61 o 0 -1 1 2944.34 3423.05 118.88 o 2 -1 1 331.29 271.98 23.43 o 4 -1 1 32643.64 36182.07 1287.20 o 6 -1 1 12656.91 13321.97 499.33 o 8 -1 1 10305.22 10550.15 391.31 o 10 -1 1 6863.37 6902.87 264.15 o 12 -1 1 936.12 726.88 98.61 o 14 -1 1 801.37 744.70 64.62 o 16 -1 1 41.18 78.31 63.87 o 18 -1 1 35.68 4.13 75.89 o -19 0 1 12.32 11.29 82.41 o -17 0 1 4.19 -0.13 67.11 o -15 0 1 136.11 126.04 56.03 o -13 0 1 4.00 -12.80 36.63 o -11 0 1 647.58 620.90 39.29 o -9 0 1 0.37 82.01 24.14 o -7 0 1 1801.38 1642.37 132.37 o -5 0 1 104.84 156.26 27.34 o -3 0 1 267.97 271.80 13.03 o 3 0 1 358.86 307.23 14.68 o 5 0 1 21.86 12.31 12.13 o 7 0 1 66.45 63.56 17.94 o 9 0 1 382.16 386.32 29.90 o 11 0 1 33.89 54.43 31.32 o 13 0 1 188.56 220.79 48.37 o 15 0 1 23.81 19.45 78.10 o 17 0 1 7.32 -60.57 71.03 o -18 1 1 11.09 58.35 103.49 o -16 1 1 57.65 77.05 62.62 o -14 1 1 114.22 131.42 43.00 o -12 1 1 993.14 1026.11 52.97 o -10 1 1 224.32 338.59 101.78 o -8 1 1 10088.95 9371.53 301.07 o -6 1 1 17740.74 18710.79 571.57 o -4 1 1 1797.70 1439.62 47.55 o -2 1 1 14988.32 15846.51 415.71 o 0 1 1 2557.55 2916.19 169.88 o 2 1 1 413.47 354.45 13.91 o 4 1 1 32163.96 35193.25 1065.03 o 6 1 1 13266.91 13892.02 360.21 o 8 1 1 10338.33 10690.54 282.35 o 10 1 1 6837.40 7057.15 190.44 o 12 1 1 1013.13 931.91 48.88 o 14 1 1 708.08 696.77 65.05 o 16 1 1 51.70 33.89 62.74 o 18 1 1 33.52 0.71 77.00 o -17 2 1 5.54 -68.21 68.96 o -15 2 1 372.07 300.42 62.05 o -13 2 1 141.47 79.39 38.87 o -11 2 1 2014.17 1848.40 114.13 o -9 2 1 397.04 366.32 36.65 o -7 2 1 4550.97 4642.39 142.27 o -5 2 1 168.48 127.97 13.07 o -3 2 1 86221.53 87264.95 2726.14 o -1 2 1 6343.94 6411.14 259.86 o 1 2 1 201084.22 197490.14 5926.38 o 3 2 1 19205.27 18270.84 874.09 o 5 2 1 25498.10 25687.80 791.93 o 7 2 1 12581.67 12157.92 318.94 o 9 2 1 789.86 727.93 32.38 o 11 2 1 2989.57 3118.02 92.20 o 13 2 1 226.33 346.96 43.01 o 15 2 1 76.39 141.06 60.28 o 17 2 1 75.98 23.49 91.04 o -18 3 1 6.29 -107.88 107.88 o -16 3 1 2.18 1.14 66.57 o -14 3 1 51.16 102.07 46.52 o -12 3 1 600.58 543.29 44.68 o -10 3 1 363.50 280.55 34.79 o -8 3 1 461.20 377.10 25.14 o -6 3 1 2941.61 2938.52 83.29 o -4 3 1 614.63 625.21 29.55 o -2 3 1 13689.19 14194.85 534.03 o 0 3 1 1324.07 1151.33 42.64 o 2 3 1 2074.48 2069.31 59.20 o 4 3 1 7043.49 7124.61 193.08 o 6 3 1 2511.85 2199.82 175.98 o 8 3 1 1185.33 1197.88 60.32 o 10 3 1 434.33 388.32 29.06 o 12 3 1 576.88 598.55 38.88 o 14 3 1 32.73 -43.33 43.33 o 16 3 1 1.92 -24.35 65.82 o 18 3 1 32.79 -30.44 115.20 o -17 4 1 88.20 69.19 75.90 o -15 4 1 6.54 65.77 64.22 o -13 4 1 218.21 245.93 36.91 o -11 4 1 343.05 273.74 33.25 o -9 4 1 1491.69 1452.57 55.14 o -7 4 1 2510.56 2584.71 94.63 o -5 4 1 2625.06 2670.20 76.39 o -3 4 1 31937.12 32553.83 996.92 o -1 4 1 7740.73 7975.22 245.13 o 1 4 1 53563.47 54461.09 2054.98 o 3 4 1 13643.11 13970.32 435.48 o 5 4 1 18048.62 18513.13 484.75 o 7 4 1 7363.27 7612.96 207.81 o 9 4 1 1518.84 1579.08 110.36 o 11 4 1 1410.42 1419.03 71.95 o 13 4 1 58.85 36.40 37.50 o 15 4 1 211.14 180.54 53.33 o 17 4 1 9.92 44.05 77.49 o -16 5 1 28.52 -49.14 71.16 o -14 5 1 8.16 82.36 67.00 o -12 5 1 1629.47 1801.84 92.72 o -10 5 1 482.94 488.16 35.32 o -8 5 1 13210.85 12772.85 572.47 o -6 5 1 7675.84 7774.97 238.26 o -4 5 1 27338.61 27530.05 820.81 o -2 5 1 15675.13 15826.27 479.26 o 0 5 1 8660.18 8861.91 328.43 o 2 5 1 2593.36 2625.10 89.23 o 4 5 1 3315.89 3397.79 132.89 o 6 5 1 3503.09 3381.39 97.44 o 8 5 1 883.48 903.85 39.98 o 10 5 1 2238.31 2249.76 91.64 o 12 5 1 220.86 306.12 44.91 o 14 5 1 190.34 174.70 32.93 o 16 5 1 48.89 62.02 75.21 o -15 6 1 216.07 231.62 60.03 o -13 6 1 152.84 48.79 50.92 o -11 6 1 1188.75 1178.66 107.15 o -9 6 1 12.88 47.17 37.59 o -7 6 1 552.26 602.53 94.46 o 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