# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' ujja in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 619.58 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7614 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.7393 _cell_length_b 33.6133 _cell_length_c 9.9942 _cell_angle_alpha 90.000 _cell_angle_beta 95.704 _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 -13 14.15 32.17 120.54 o 3 1 -13 7.11 48.98 158.77 o 0 2 -13 938.67 909.91 198.84 o 2 2 -13 72.71 122.88 126.41 o 1 3 -13 5.62 62.07 141.11 o 3 3 -13 30.80 122.37 127.01 o 0 4 -13 229.65 138.01 251.66 o 2 4 -13 2542.04 3381.01 473.59 o 1 5 -13 18.67 60.30 149.59 o -4 0 -12 95.22 -117.71 247.61 o -2 0 -12 419.28 320.67 284.14 o 0 0 -12 119.89 -164.67 180.22 o 2 0 -12 580.62 469.64 180.96 o 4 0 -12 19.39 -80.17 288.20 o 6 0 -12 57.27 11.60 174.90 o -3 1 -12 0.75 119.74 192.30 o -1 1 -12 4.96 45.50 149.05 o 1 1 -12 5.33 51.29 148.23 o 3 1 -12 14.44 91.24 107.50 o 5 1 -12 150.21 253.52 148.81 o -4 2 -12 381.31 135.17 197.92 o -2 2 -12 110.38 332.06 167.43 o 0 2 -12 85.61 27.29 130.32 o 2 2 -12 49.55 138.06 140.48 o 4 2 -12 671.22 468.49 143.54 o 6 2 -12 151.40 266.91 138.40 o -3 3 -12 27.38 303.72 218.43 o -1 3 -12 15.30 51.59 147.61 o 1 3 -12 15.92 -71.93 114.48 o 3 3 -12 11.59 -6.16 102.22 o 5 3 -12 65.98 53.86 124.12 o -4 4 -12 8.39 103.48 233.40 o -2 4 -12 784.39 792.12 189.58 o 0 4 -12 621.10 801.74 185.74 o 2 4 -12 619.71 696.24 141.21 o 4 4 -12 3.69 84.06 127.33 o 6 4 -12 1291.34 1428.30 197.46 o -3 5 -12 15.03 110.02 153.10 o -1 5 -12 50.86 -40.87 130.68 o 1 5 -12 14.85 89.19 132.90 o 3 5 -12 24.04 61.63 119.53 o 5 5 -12 25.16 -19.89 115.08 o -4 6 -12 811.08 487.69 214.35 o -2 6 -12 1.18 7.22 141.40 o 0 6 -12 8.07 68.55 142.37 o 2 6 -12 29.11 34.46 154.25 o 4 6 -12 135.71 181.41 137.09 o 6 6 -12 701.54 506.14 153.29 o -3 7 -12 12.39 -2.86 144.82 o -1 7 -12 39.83 -7.10 135.09 o 1 7 -12 11.30 -14.21 154.99 o 3 7 -12 147.62 101.88 166.48 o 5 7 -12 118.34 178.08 134.43 o -2 8 -12 0.68 65.97 146.81 o 0 8 -12 3.19 16.81 151.93 o 2 8 -12 196.10 155.15 164.82 o 4 8 -12 2156.56 2390.91 330.82 o 6 8 -12 62.26 209.74 137.94 o -3 9 -12 35.54 88.50 153.91 o -1 9 -12 0.62 114.13 170.62 o 1 9 -12 29.25 117.27 155.93 o 3 9 -12 44.12 13.62 144.75 o 5 9 -12 16.35 52.09 117.67 o -2 10 -12 38.17 247.54 176.85 o 0 10 -12 2277.36 2758.22 333.55 o 2 10 -12 242.33 120.08 200.93 o 4 10 -12 1159.03 1517.13 318.64 o 6 10 -12 77.90 -16.24 235.43 o -3 11 -12 97.57 327.43 210.24 o -1 11 -12 17.96 179.41 316.61 o 1 11 -12 45.93 195.40 166.18 o 3 11 -12 319.42 283.41 171.65 o 5 11 -12 41.59 332.85 259.78 o -2 12 -12 329.18 98.36 185.11 o 0 12 -12 8.82 98.27 162.92 o 2 12 -12 200.28 381.40 176.49 o 4 12 -12 47.30 133.04 149.08 o -1 13 -12 62.51 -16.96 160.43 o 1 13 -12 46.30 -119.31 141.88 o 3 13 -12 63.35 31.71 157.00 o 5 13 -12 186.83 361.26 296.31 o -2 14 -12 59.71 -6.35 160.87 o 0 14 -12 1263.42 1523.82 266.43 o 2 14 -12 2824.84 3168.08 436.35 o 4 14 -12 156.64 150.19 223.25 o -1 15 -12 82.86 23.55 144.54 o 1 15 -12 61.90 123.53 158.97 o 3 15 -12 2.44 149.73 147.83 o 0 16 -12 131.23 47.87 128.71 o 2 16 -12 2831.15 3102.02 338.43 o 1 17 -12 27.62 -16.19 129.17 o -5 1 -11 45.98 34.64 288.20 o -3 1 -11 41.86 42.08 178.60 o -1 1 -11 31.45 16.96 106.10 o 1 1 -11 36.47 -67.83 98.55 o 3 1 -11 17.28 11.43 96.38 o 5 1 -11 102.13 153.96 94.87 o 7 1 -11 38.63 -98.10 98.10 o -6 2 -11 620.81 280.08 221.01 o -4 2 -11 1813.97 593.03 216.42 o -2 2 -11 913.73 887.88 219.35 o 0 2 -11 383.44 449.75 130.07 o 2 2 -11 2401.62 2663.80 358.44 o 4 2 -11 107.62 109.82 103.07 o 6 2 -11 465.23 440.62 195.10 o 8 2 -11 17.67 -14.52 122.54 o -5 3 -11 88.99 -30.06 178.38 o -3 3 -11 30.31 -51.24 144.60 o -1 3 -11 73.43 57.61 123.02 o 1 3 -11 16.92 -80.75 104.37 o 3 3 -11 9.78 136.05 98.61 o 5 3 -11 37.27 -77.21 92.49 o 7 3 -11 35.16 55.19 118.32 o -6 4 -11 228.13 33.87 177.31 o -4 4 -11 169.20 64.02 164.72 o -2 4 -11 1275.44 1486.45 219.32 o 0 4 -11 772.48 1029.35 176.44 o 2 4 -11 11.99 -16.61 93.38 o 4 4 -11 573.84 517.17 144.13 o 6 4 -11 335.90 420.91 153.37 o 8 4 -11 61.14 -78.03 118.65 o -5 5 -11 146.49 191.28 174.80 o -3 5 -11 11.54 -33.83 134.30 o -1 5 -11 22.85 102.36 117.94 o 1 5 -11 107.57 332.73 136.73 o 3 5 -11 65.07 81.40 104.29 o 5 5 -11 35.13 51.19 109.87 o 7 5 -11 24.05 -10.70 113.59 o -6 6 -11 717.71 228.80 203.24 o -4 6 -11 175.04 303.42 207.85 o -2 6 -11 176.53 231.68 146.09 o 0 6 -11 1427.20 1236.36 351.69 o 2 6 -11 0.78 -5.42 94.07 o 4 6 -11 301.47 288.37 130.16 o 6 6 -11 57.79 -72.21 110.10 o 8 6 -11 209.02 107.09 125.84 o -5 7 -11 82.43 174.47 170.66 o -3 7 -11 37.51 30.20 131.79 o -1 7 -11 1.60 -29.19 122.22 o 1 7 -11 31.06 11.50 120.10 o 3 7 -11 34.27 52.40 118.52 o 5 7 -11 3.59 -102.26 102.26 o 7 7 -11 14.76 4.59 104.73 o -6 8 -11 1312.69 561.44 247.61 o -4 8 -11 1417.18 988.57 197.49 o -2 8 -11 790.71 481.47 158.50 o 0 8 -11 969.66 1130.47 197.41 o 2 8 -11 646.90 665.63 198.90 o 4 8 -11 299.05 229.22 121.09 o 6 8 -11 15.85 85.39 117.79 o 8 8 -11 1774.10 1556.72 256.05 o -5 9 -11 120.75 81.00 151.44 o -3 9 -11 175.90 121.48 129.95 o -1 9 -11 22.56 -21.06 123.59 o 1 9 -11 24.82 -60.89 132.03 o 3 9 -11 50.85 115.46 139.46 o 5 9 -11 74.29 431.50 233.74 o 7 9 -11 185.08 73.97 152.14 o -4 10 -11 9.01 -19.25 140.95 o -2 10 -11 159.84 139.83 119.95 o 0 10 -11 163.42 -129.06 129.06 o 2 10 -11 1108.95 1084.12 207.12 o 4 10 -11 1430.54 1478.61 235.36 o 6 10 -11 103.74 228.73 181.40 o 8 10 -11 45.61 -38.31 148.22 o -5 11 -11 21.40 156.21 156.90 o -3 11 -11 92.13 290.22 144.86 o -1 11 -11 3.31 112.39 120.83 o 1 11 -11 24.92 26.60 147.29 o 3 11 -11 274.80 65.62 132.12 o 5 11 -11 37.85 28.41 219.19 o 7 11 -11 216.93 297.53 169.65 o -4 12 -11 643.82 434.18 179.11 o -2 12 -11 646.10 484.03 186.50 o 0 12 -11 413.51 449.24 142.35 o 2 12 -11 15.40 21.13 168.45 o 4 12 -11 516.07 450.76 172.51 o 6 12 -11 23.98 -109.60 231.37 o -5 13 -11 3.14 -41.55 176.77 o -3 13 -11 25.81 -92.10 145.30 o -1 13 -11 9.04 38.49 112.97 o 1 13 -11 33.91 67.85 162.37 o 3 13 -11 7.85 25.33 139.34 o 5 13 -11 62.36 276.02 251.66 o 7 13 -11 28.99 -28.41 219.19 o -4 14 -11 884.71 1048.52 262.05 o -2 14 -11 214.72 51.21 152.22 o 0 14 -11 162.04 111.79 113.53 o 2 14 -11 11.12 -17.09 90.23 o 4 14 -11 87.03 48.71 223.25 o 6 14 -11 806.88 1047.25 393.73 o -3 15 -11 13.10 -3.21 172.14 o -1 15 -11 175.74 92.30 118.59 o 1 15 -11 12.32 52.36 103.09 o 3 15 -11 0.37 -67.24 142.07 o 5 15 -11 29.46 -186.72 186.72 o 7 15 -11 212.99 377.50 251.66 o -4 16 -11 149.60 441.51 203.41 o -2 16 -11 325.30 649.79 206.65 o 0 16 -11 36.39 -105.73 105.73 o 2 16 -11 504.84 702.56 149.57 o 4 16 -11 28.73 198.90 255.72 o 6 16 -11 186.64 401.85 308.49 o -3 17 -11 20.58 -77.30 162.00 o -1 17 -11 119.49 146.80 125.71 o 1 17 -11 28.10 61.44 111.26 o 3 17 -11 23.29 -14.95 135.77 o 5 17 -11 321.06 377.50 284.14 o -2 18 -11 1761.38 2413.62 261.63 o 0 18 -11 10.62 -40.43 112.05 o 2 18 -11 1.11 -0.96 146.30 o 4 18 -11 107.25 112.90 153.54 o 6 18 -11 1142.81 673.81 328.79 o -3 19 -11 20.55 -51.59 239.49 o -1 19 -11 335.67 289.36 128.77 o 1 19 -11 67.38 29.06 143.43 o 3 19 -11 8.16 -40.12 146.13 o 5 19 -11 17.02 142.07 219.19 o -2 20 -11 21.21 -51.90 124.90 o 0 20 -11 4.58 -103.66 103.66 o 2 20 -11 4.06 140.93 153.54 o 4 20 -11 155.15 -70.11 225.28 o -1 21 -11 22.26 -114.64 114.64 o 1 21 -11 67.85 93.36 269.93 o 3 21 -11 51.20 -73.22 151.14 o 0 22 -11 2070.91 2235.59 339.25 o 2 22 -11 747.76 902.93 238.02 o 4 22 -11 39.31 -66.78 147.19 o 1 23 -11 42.96 23.60 157.92 o 3 23 -11 70.73 -14.61 158.31 o -6 0 -10 3047.04 2337.64 519.57 o -4 0 -10 655.11 166.42 243.55 o -2 0 -10 1882.73 1777.03 246.54 o 0 0 -10 52.69 -84.03 84.69 o 2 0 -10 16073.34 15059.04 1692.45 o 4 0 -10 3.52 31.21 84.22 o 6 0 -10 338.95 281.36 102.28 o 8 0 -10 758.00 827.58 221.22 o 10 0 -10 193.14 -1.87 130.52 o -7 1 -10 483.15 241.37 489.12 o -5 1 -10 39.75 2.47 164.87 o -3 1 -10 10.58 -86.11 86.11 o -1 1 -10 70.22 65.90 67.94 o 1 1 -10 75.95 -19.06 59.18 o 3 1 -10 103.37 110.43 67.31 o 5 1 -10 144.65 229.84 70.48 o 7 1 -10 168.90 96.57 132.41 o 9 1 -10 110.06 -101.06 101.06 o -6 2 -10 1077.30 588.81 218.43 o -4 2 -10 64.67 -247.61 247.61 o -2 2 -10 1035.05 1140.55 112.81 o 0 2 -10 4.75 -24.94 63.84 o 2 2 -10 9317.20 9240.74 467.83 o 4 2 -10 144.68 201.74 67.99 o 6 2 -10 1592.63 1490.84 133.86 o 8 2 -10 148.11 -80.62 102.11 o 10 2 -10 4.50 49.22 108.08 o -7 3 -10 103.41 3.16 161.24 o -5 3 -10 47.95 -76.41 194.84 o -3 3 -10 108.41 97.56 82.12 o -1 3 -10 60.41 56.26 74.43 o 1 3 -10 128.41 124.46 65.90 o 3 3 -10 169.62 129.52 63.78 o 5 3 -10 311.37 266.94 73.06 o 7 3 -10 106.53 69.88 97.94 o 9 3 -10 56.33 35.45 114.26 o -6 4 -10 41.92 53.05 163.53 o -4 4 -10 3285.97 1998.36 332.64 o -2 4 -10 497.69 398.00 107.18 o 0 4 -10 6689.13 7721.84 293.58 o 2 4 -10 141.56 115.62 60.76 o 4 4 -10 7240.41 8231.88 391.57 o 6 4 -10 2426.89 2260.82 166.30 o 8 4 -10 1252.43 1154.73 165.97 o 10 4 -10 139.34 277.73 183.83 o -7 5 -10 283.86 52.77 213.10 o -5 5 -10 275.87 159.28 172.21 o -3 5 -10 14.38 12.53 95.07 o -1 5 -10 36.49 58.64 69.76 o 1 5 -10 86.12 79.38 65.55 o 3 5 -10 1.14 -12.25 57.92 o 5 5 -10 121.49 155.42 73.13 o 7 5 -10 37.84 74.88 103.59 o 9 5 -10 79.87 168.10 166.42 o -6 6 -10 76.84 10.36 150.19 o -4 6 -10 2539.14 1718.57 430.06 o -2 6 -10 159.19 15.82 93.63 o 0 6 -10 6529.24 6636.71 299.98 o 2 6 -10 89.06 116.98 65.76 o 4 6 -10 1818.74 1726.10 148.36 o 6 6 -10 1.97 -38.32 108.15 o 8 6 -10 352.12 322.28 207.23 o -7 7 -10 59.55 25.60 261.81 o -5 7 -10 151.18 197.64 139.02 o -3 7 -10 483.51 331.15 140.41 o -1 7 -10 67.02 91.51 151.60 o 1 7 -10 144.27 -61.77 61.77 o 3 7 -10 600.56 362.74 77.49 o 5 7 -10 246.86 225.00 72.47 o 7 7 -10 530.19 581.16 150.04 o 9 7 -10 309.07 325.24 170.43 o -6 8 -10 29.89 66.74 175.01 o -4 8 -10 0.53 -111.58 122.20 o -2 8 -10 1733.57 1721.60 174.74 o 0 8 -10 1706.88 1624.91 144.05 o 2 8 -10 3.34 -24.65 71.06 o 4 8 -10 390.99 156.06 87.45 o 6 8 -10 27.57 6.45 80.37 o 8 8 -10 251.82 132.70 147.93 o -7 9 -10 274.20 208.34 183.78 o -5 9 -10 40.64 -20.86 135.56 o -3 9 -10 485.39 291.53 138.44 o -1 9 -10 27.25 50.69 97.44 o 1 9 -10 23.63 54.35 71.86 o 3 9 -10 73.05 54.75 67.37 o 5 9 -10 20.93 47.13 65.41 o 7 9 -10 231.69 -128.45 137.41 o 9 9 -10 83.49 -107.22 141.38 o -6 10 -10 1216.04 763.20 281.30 o -4 10 -10 130.32 -1.19 121.04 o -2 10 -10 6942.49 6236.41 395.65 o 0 10 -10 1226.50 990.18 141.36 o 2 10 -10 4350.37 3980.47 285.98 o 4 10 -10 1855.53 1714.41 155.74 o 6 10 -10 3625.32 2658.31 556.10 o 8 10 -10 1251.61 1040.83 282.11 o -7 11 -10 64.53 87.71 170.45 o -5 11 -10 35.00 24.58 176.94 o -3 11 -10 18.64 125.40 128.40 o -1 11 -10 38.94 31.14 91.79 o 1 11 -10 5.94 30.97 136.21 o 3 11 -10 147.00 206.54 93.68 o 5 11 -10 116.28 29.60 96.92 o 7 11 -10 39.87 81.65 149.03 o 9 11 -10 105.56 0.85 174.54 o -6 12 -10 243.63 217.94 149.77 o -4 12 -10 7.33 -54.69 126.98 o -2 12 -10 2280.62 1901.62 219.46 o 0 12 -10 805.43 704.46 172.64 o 2 12 -10 63.96 -15.57 90.79 o 4 12 -10 47.71 -31.31 107.16 o 6 12 -10 1175.11 1084.39 738.76 o 8 12 -10 578.08 198.62 161.37 o -7 13 -10 71.40 -60.89 235.43 o -5 13 -10 329.81 374.79 146.57 o -3 13 -10 39.04 43.00 124.92 o -1 13 -10 133.93 -14.89 101.38 o 1 13 -10 84.97 137.46 94.93 o 3 13 -10 360.49 432.35 118.01 o 5 13 -10 932.53 1238.03 357.20 o 7 13 -10 225.76 88.58 184.69 o 9 13 -10 417.75 331.06 304.43 o -6 14 -10 335.86 356.63 165.57 o -4 14 -10 659.83 510.38 167.12 o -2 14 -10 277.60 122.32 112.54 o 0 14 -10 451.47 462.57 185.65 o 2 14 -10 0.42 30.23 92.04 o 4 14 -10 1384.56 1729.18 430.27 o 6 14 -10 135.54 89.30 251.66 o 8 14 -10 38.39 -10.15 154.99 o -5 15 -10 373.45 315.79 147.53 o -3 15 -10 21.91 -15.96 145.04 o -1 15 -10 374.98 236.53 119.00 o 1 15 -10 6.28 14.50 116.17 o 3 15 -10 13.38 -114.70 114.70 o 5 15 -10 10.43 -52.77 158.31 o 7 15 -10 80.28 36.53 223.25 o -6 16 -10 103.26 122.41 137.35 o -4 16 -10 2850.88 2884.74 432.30 o -2 16 -10 203.61 449.68 140.69 o 0 16 -10 4189.48 3956.49 455.58 o 2 16 -10 1556.89 1892.21 428.03 o 4 16 -10 2478.99 2215.70 326.87 o 6 16 -10 66.97 101.48 235.43 o 8 16 -10 607.14 56.83 239.49 o -5 17 -10 29.54 -22.14 172.78 o -3 17 -10 43.75 -1.21 147.19 o -1 17 -10 89.01 65.96 105.20 o 1 17 -10 120.11 138.55 102.82 o 3 17 -10 125.11 197.77 144.75 o 5 17 -10 24.13 122.88 140.32 o 7 17 -10 69.02 215.13 211.07 o -4 18 -10 5.76 -125.16 143.17 o -2 18 -10 1502.22 1623.83 250.62 o 0 18 -10 6.20 -91.00 91.00 o 2 18 -10 889.80 1075.80 227.21 o 4 18 -10 33.52 -115.12 118.88 o 6 18 -10 1011.65 1148.73 345.02 o 8 18 -10 167.60 -105.54 239.49 o -5 19 -10 5.95 -48.06 180.76 o -3 19 -10 147.39 -10.82 120.59 o -1 19 -10 383.83 351.11 124.57 o 1 19 -10 44.55 -121.76 121.76 o 3 19 -10 218.90 206.66 267.90 o 5 19 -10 88.07 12.97 144.28 o 7 19 -10 500.71 511.45 288.20 o -4 20 -10 2.38 1.18 184.69 o -2 20 -10 394.00 340.01 133.38 o 0 20 -10 90.74 238.07 141.37 o 2 20 -10 860.44 507.94 336.91 o 4 20 -10 60.41 70.07 131.31 o 6 20 -10 410.56 400.25 170.62 o -5 21 -10 25.65 -17.93 160.41 o -3 21 -10 135.04 -109.70 109.70 o -1 21 -10 209.45 144.65 112.16 o 1 21 -10 224.32 284.44 166.42 o 3 21 -10 121.60 349.08 171.07 o 5 21 -10 204.49 102.36 156.96 o 7 21 -10 225.40 491.15 300.37 o -4 22 -10 37.22 -93.09 144.85 o -2 22 -10 1106.88 893.05 210.47 o 0 22 -10 29.87 -37.75 89.02 o 2 22 -10 986.59 821.14 230.40 o 4 22 -10 279.71 493.15 183.09 o 6 22 -10 209.06 445.36 187.98 o -3 23 -10 63.44 68.25 117.26 o -1 23 -10 18.25 123.33 144.02 o 1 23 -10 103.55 274.23 156.28 o 3 23 -10 86.19 275.85 174.80 o 5 23 -10 117.48 117.45 174.54 o -2 24 -10 64.50 51.63 110.81 o 0 24 -10 578.46 648.27 140.58 o 2 24 -10 130.05 292.47 190.78 o 4 24 -10 1616.25 1687.49 287.93 o -3 25 -10 86.34 131.28 124.16 o -1 25 -10 19.93 -58.52 94.60 o 1 25 -10 383.90 303.16 153.72 o 3 25 -10 63.50 70.09 149.68 o 5 25 -10 106.26 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