# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p1 in Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 321.85 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7831 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 10.8830 _cell_length_b 12.8630 _cell_length_c 10.9500 _cell_angle_alpha 90.000 _cell_angle_beta 96.027 _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 -3 1 -13 549.60 704.15 69.33 o -1 1 -13 333.35 404.54 42.44 o 1 1 -13 453.20 547.37 56.58 o 3 1 -13 173.26 141.95 49.44 o -2 2 -13 32.28 20.58 71.96 o 0 2 -13 113.78 137.84 32.60 o 2 2 -13 42.58 69.88 35.71 o 4 2 -13 121.93 170.63 55.92 o -3 3 -13 233.33 296.93 44.64 o -1 3 -13 208.11 277.13 81.74 o 1 3 -13 219.83 186.34 42.30 o 3 3 -13 412.88 377.40 68.12 o 5 3 -13 180.06 173.81 64.82 o -2 4 -13 70.40 49.15 47.35 o 0 4 -13 114.92 194.91 35.87 o 2 4 -13 78.89 24.94 47.79 o 4 4 -13 110.84 69.99 55.04 o -1 5 -13 187.64 170.80 37.66 o 1 5 -13 200.70 167.33 43.73 o 3 5 -13 154.94 113.82 55.04 o 2 6 -13 148.82 126.90 56.69 o -4 0 -12 397.10 425.63 55.48 o -2 0 -12 951.44 912.69 68.23 o 0 0 -12 351.76 521.88 50.87 o 2 0 -12 508.08 590.55 50.43 o -5 1 -12 1.12 -24.62 29.07 o -3 1 -12 15.42 14.95 26.70 o -1 1 -12 79.11 64.49 35.16 o 1 1 -12 94.77 124.04 34.17 o 3 1 -12 50.17 33.95 38.89 o -4 2 -12 464.26 479.47 59.22 o -2 2 -12 633.93 618.70 47.09 o 0 2 -12 672.62 743.35 48.22 o 2 2 -12 1067.36 994.10 92.84 o 4 2 -12 46.67 15.71 41.75 o -5 3 -12 100.90 69.21 37.06 o -3 3 -12 101.43 72.88 32.43 o -1 3 -12 304.95 318.76 38.46 o 1 3 -12 276.42 340.79 35.54 o 3 3 -12 59.01 75.04 47.90 o 5 3 -12 139.25 162.83 59.22 o -4 4 -12 254.89 313.22 44.60 o -2 4 -12 95.44 75.13 36.75 o 0 4 -12 781.12 824.31 58.18 o 2 4 -12 237.08 211.06 57.68 o 4 4 -12 266.58 224.90 60.32 o 6 4 -12 35.15 25.27 57.57 o -3 5 -12 386.11 479.82 47.02 o -1 5 -12 288.07 277.56 38.31 o 1 5 -12 127.70 113.88 33.93 o 3 5 -12 206.35 141.51 55.15 o 5 5 -12 54.88 18.57 51.20 o -2 6 -12 515.40 588.23 49.55 o 0 6 -12 297.24 348.84 40.97 o 2 6 -12 40.47 52.08 48.45 o 4 6 -12 51.87 43.07 51.09 o -1 7 -12 248.84 270.85 40.14 o 1 7 -12 294.31 290.55 44.79 o 3 7 -12 47.46 34.50 49.77 o 0 8 -12 271.60 328.44 45.95 o 2 8 -12 134.19 157.10 69.55 o -7 1 -11 237.81 279.59 83.12 o -5 1 -11 741.54 786.59 48.95 o -3 1 -11 778.71 771.08 42.78 o -1 1 -11 1705.45 1655.26 62.26 o 1 1 -11 268.61 268.72 24.49 o -6 2 -11 2.20 -16.01 30.40 o -4 2 -11 50.72 30.75 26.21 o -2 2 -11 134.12 89.77 21.14 o 0 2 -11 558.54 601.32 41.90 o 2 2 -11 278.61 209.74 47.02 o 4 2 -11 90.29 39.33 40.98 o -7 3 -11 306.23 253.73 47.71 o -5 3 -11 320.10 408.58 49.99 o -3 3 -11 762.39 703.08 48.98 o -1 3 -11 882.94 940.17 52.80 o 1 3 -11 402.75 451.26 44.39 o 3 3 -11 112.16 78.89 44.28 o 5 3 -11 600.16 613.95 83.50 o 7 3 -11 142.26 159.64 79.44 o -6 4 -11 202.19 160.79 42.33 o -4 4 -11 414.44 364.68 41.80 o -2 4 -11 203.76 229.59 33.49 o 0 4 -11 69.03 82.05 22.04 o 2 4 -11 177.69 173.83 33.72 o 4 4 -11 162.01 93.72 48.12 o 6 4 -11 149.38 249.40 68.34 o 8 4 -11 93.96 134.81 83.28 o -5 5 -11 208.39 326.12 43.51 o -3 5 -11 792.16 865.87 54.86 o -1 5 -11 292.14 294.68 35.53 o 1 5 -11 719.94 681.76 53.81 o 3 5 -11 264.17 263.91 59.44 o 5 5 -11 108.66 103.17 53.29 o 7 5 -11 4.96 48.45 60.87 o -4 6 -11 275.15 254.05 39.57 o -2 6 -11 520.97 558.83 69.22 o 0 6 -11 493.99 429.87 46.99 o 2 6 -11 304.60 281.63 38.85 o 4 6 -11 127.44 104.38 51.64 o 6 6 -11 20.07 68.34 57.13 o -5 7 -11 290.44 312.44 45.12 o -3 7 -11 282.43 281.26 39.72 o -1 7 -11 222.27 250.06 36.61 o 1 7 -11 35.66 40.50 31.93 o 3 7 -11 56.43 48.45 47.57 o 5 7 -11 193.36 134.70 54.71 o -4 8 -11 124.40 189.55 40.53 o -2 8 -11 271.21 264.29 39.75 o 0 8 -11 306.30 267.13 45.17 o 2 8 -11 221.19 176.93 39.60 o 4 8 -11 361.21 293.57 66.14 o -1 9 -11 138.50 117.64 37.82 o 1 9 -11 395.37 397.78 51.74 o 3 9 -11 55.72 48.83 34.13 o 0 10 -11 94.60 73.05 44.28 o 2 10 -11 157.66 153.16 56.47 o -8 0 -10 352.69 315.22 56.14 o -6 0 -10 753.16 659.55 61.20 o -4 0 -10 3687.53 3455.83 155.58 o -2 0 -10 31.32 92.07 29.66 o 0 0 -10 845.38 842.37 54.61 o -7 1 -10 111.56 51.96 30.42 o -5 1 -10 9.81 -2.31 25.87 o -3 1 -10 130.90 102.19 22.59 o -1 1 -10 225.19 209.75 36.70 o 1 1 -10 61.91 19.89 19.40 o -8 2 -10 213.46 152.10 36.09 o -6 2 -10 554.99 542.18 74.88 o -4 2 -10 873.44 959.38 47.07 o -2 2 -10 798.06 794.70 39.26 o 0 2 -10 1824.16 1846.23 52.78 o 2 2 -10 2106.07 1928.65 133.93 o -7 3 -10 81.21 20.19 71.14 o -5 3 -10 34.73 -11.12 37.14 o -3 3 -10 534.26 493.28 29.70 o -1 3 -10 236.25 291.52 31.40 o 1 3 -10 155.59 173.20 29.30 o 3 3 -10 231.73 131.07 43.18 o -8 4 -10 289.18 299.04 51.02 o -6 4 -10 532.54 555.91 48.32 o -4 4 -10 492.78 558.17 52.68 o -2 4 -10 902.78 912.77 51.49 o 0 4 -10 338.92 375.40 48.45 o 2 4 -10 1344.63 1367.26 75.99 o 4 4 -10 240.84 267.42 56.03 o 6 4 -10 380.24 460.46 77.02 o 8 4 -10 83.49 203.59 82.40 o -7 5 -10 195.05 274.87 43.92 o -5 5 -10 690.37 707.08 52.27 o -3 5 -10 149.15 123.90 31.26 o -1 5 -10 514.65 511.02 33.19 o 1 5 -10 101.03 73.08 27.17 o 3 5 -10 566.78 623.37 48.90 o 5 5 -10 343.24 360.70 66.14 o 7 5 -10 27.78 37.14 53.29 o 9 5 -10 12.53 46.80 79.98 o -6 6 -10 476.63 477.86 48.11 o -4 6 -10 416.13 466.54 43.37 o -2 6 -10 512.43 561.75 43.90 o 0 6 -10 547.67 523.75 47.57 o 2 6 -10 228.49 234.65 34.43 o 4 6 -10 58.47 89.98 46.80 o 6 6 -10 75.25 60.43 50.76 o 8 6 -10 16.19 9.01 58.23 o -5 7 -10 262.39 242.30 67.40 o -3 7 -10 1002.99 1004.19 85.42 o -1 7 -10 341.18 356.25 31.75 o 1 7 -10 594.89 676.92 83.12 o 3 7 -10 231.68 279.09 38.23 o 5 7 -10 216.24 203.70 55.81 o 7 7 -10 141.08 175.13 63.61 o -4 8 -10 85.13 73.84 32.71 o -2 8 -10 268.62 306.41 35.37 o 0 8 -10 17.28 31.29 34.38 o 2 8 -10 223.43 228.98 38.38 o 4 8 -10 57.61 69.33 47.24 o 6 8 -10 206.65 113.61 52.41 o -3 9 -10 104.70 116.12 33.85 o -1 9 -10 674.25 686.64 44.08 o 1 9 -10 635.47 750.21 126.57 o 3 9 -10 389.98 446.87 47.01 o 5 9 -10 140.68 157.00 56.47 o -2 10 -10 136.62 132.93 39.34 o 0 10 -10 57.32 72.96 40.16 o 2 10 -10 110.41 112.66 38.70 o 4 10 -10 5.37 -23.95 44.72 o -1 11 -10 76.81 84.84 35.35 o 1 11 -10 70.25 63.74 40.89 o 3 11 -10 239.81 246.44 58.23 o -9 1 -9 261.10 181.46 36.46 o -7 1 -9 1294.52 1303.35 58.19 o -5 1 -9 229.04 281.18 52.57 o -3 1 -9 1489.41 1542.72 57.50 o -1 1 -9 2537.42 2568.31 72.39 o 1 1 -9 2972.72 2871.99 172.82 o -8 2 -9 29.02 -5.84 29.67 o -6 2 -9 56.78 55.38 42.08 o -4 2 -9 34.89 49.55 21.34 o -2 2 -9 378.31 371.52 26.13 o 0 2 -9 364.89 368.11 23.94 o 2 2 -9 710.56 671.41 62.63 o -9 3 -9 267.24 153.19 70.37 o -7 3 -9 321.67 315.64 34.64 o -5 3 -9 710.70 706.93 52.90 o -3 3 -9 2190.24 2217.90 66.59 o -1 3 -9 2704.30 2573.72 66.75 o 1 3 -9 391.93 381.25 35.94 o 3 3 -9 118.62 121.13 23.63 o -8 4 -9 171.21 154.64 28.62 o -6 4 -9 539.04 516.26 33.70 o -4 4 -9 454.96 495.32 30.18 o -2 4 -9 195.57 226.93 35.10 o 0 4 -9 255.43 250.49 31.46 o 2 4 -9 2503.88 2558.68 112.30 o 4 4 -9 291.02 269.40 51.86 o 6 4 -9 77.39 66.25 46.04 o 8 4 -9 178.36 267.20 82.84 o 10 4 -9 16.69 153.93 132.50 o -7 5 -9 275.27 285.34 53.56 o -5 5 -9 408.30 433.09 41.38 o -3 5 -9 411.59 480.51 38.05 o -1 5 -9 1853.13 1877.03 66.00 o 1 5 -9 428.42 434.31 39.15 o 3 5 -9 970.96 1002.86 58.16 o 5 5 -9 173.27 206.22 50.98 o 7 5 -9 25.60 92.18 52.19 o 9 5 -9 52.39 147.55 78.45 o -8 6 -9 238.81 248.51 66.53 o -6 6 -9 332.04 333.49 40.97 o -4 6 -9 387.35 413.07 38.53 o -2 6 -9 621.84 597.66 35.29 o 0 6 -9 1067.69 1127.32 66.07 o 2 6 -9 929.40 1018.33 61.14 o 4 6 -9 186.38 212.16 51.97 o 6 6 -9 63.70 121.19 48.34 o 8 6 -9 113.89 128.99 60.87 o -7 7 -9 133.25 190.67 39.18 o -5 7 -9 736.88 820.07 53.46 o -3 7 -9 378.09 360.32 36.86 o -1 7 -9 279.47 309.47 40.96 o 1 7 -9 232.79 199.43 33.29 o 3 7 -9 969.81 994.23 61.37 o 5 7 -9 255.71 204.36 52.52 o 7 7 -9 112.94 146.02 56.58 o 9 7 -9 13.97 -26.92 52.63 o -6 8 -9 289.46 304.20 41.86 o -4 8 -9 589.64 572.25 46.59 o -2 8 -9 1054.56 1055.88 55.89 o 0 8 -9 559.77 613.64 52.82 o 2 8 -9 278.97 284.88 49.55 o 4 8 -9 887.65 888.59 57.36 o 6 8 -9 738.58 602.96 76.80 o 8 8 -9 320.82 236.99 64.60 o -5 9 -9 15.12 23.47 32.91 o -3 9 -9 37.23 31.65 38.33 o -1 9 -9 174.02 206.93 33.50 o 1 9 -9 263.14 355.60 44.51 o 3 9 -9 131.64 160.14 33.21 o 5 9 -9 28.79 55.48 45.16 o 7 9 -9 139.20 142.28 54.39 o -4 10 -9 314.53 339.51 42.60 o -2 10 -9 470.90 534.40 72.59 o 0 10 -9 975.17 1128.49 75.67 o 2 10 -9 318.89 353.68 45.25 o 4 10 -9 24.28 26.65 29.65 o 6 10 -9 106.86 75.37 50.54 o -3 11 -9 6.12 -18.50 26.40 o -1 11 -9 71.83 59.83 27.92 o 1 11 -9 19.89 7.94 35.40 o 3 11 -9 0.87 -5.70 34.06 o -2 12 -9 19.56 1.23 27.46 o 0 12 -9 349.32 427.91 74.55 o 2 12 -9 275.82 300.38 64.16 o 4 12 -9 205.74 121.41 49.00 o -10 0 -8 244.75 193.04 50.54 o -8 0 -8 237.60 290.38 49.55 o -6 0 -8 1684.25 1759.45 92.73 o -4 0 -8 3001.69 2886.38 129.10 o -2 0 -8 4159.19 3940.14 163.93 o 0 0 -8 1049.70 1061.01 60.76 o -9 1 -8 3.97 -50.66 45.05 o -7 1 -8 121.47 86.48 26.25 o -5 1 -8 443.01 408.29 30.41 o -3 1 -8 401.27 424.78 28.40 o -1 1 -8 167.20 175.61 15.95 o 3 1 -8 220.72 188.76 28.35 o -10 2 -8 362.24 291.66 38.92 o -8 2 -8 241.06 177.54 32.13 o -6 2 -8 913.74 871.00 87.95 o -4 2 -8 1507.34 1517.95 56.86 o -2 2 -8 2441.37 2407.89 67.89 o 0 2 -8 2170.66 2103.73 66.11 o 2 2 -8 3782.77 3651.07 209.41 o -9 3 -8 64.26 35.93 29.82 o -7 3 -8 52.92 -33.31 30.05 o -5 3 -8 249.94 201.67 42.13 o -3 3 -8 459.25 484.19 29.60 o -1 3 -8 1962.57 1946.79 51.65 o 1 3 -8 789.85 795.89 33.26 o 3 3 -8 1731.01 1714.42 81.82 o -8 4 -8 195.18 206.09 28.46 o -6 4 -8 1229.17 1249.19 47.66 o -4 4 -8 1920.35 1873.83 59.18 o -2 4 -8 598.31 575.05 24.75 o 0 4 -8 86.63 88.05 22.63 o 2 4 -8 1858.82 1861.44 84.91 o 4 4 -8 1418.33 1461.01 71.67 o 6 4 -8 1172.50 1219.88 105.58 o 8 4 -8 328.31 459.80 83.94 o 10 4 -8 108.10 261.05 115.25 o -9 5 -8 377.71 371.91 34.95 o -7 5 -8 226.27 227.72 26.78 o -5 5 -8 634.60 584.66 32.33 o -3 5 -8 1074.99 1066.61 43.73 o -1 5 -8 2978.76 2921.28 128.02 o 1 5 -8 968.82 994.78 57.28 o 3 5 -8 398.80 399.53 36.92 o 5 5 -8 496.39 472.00 61.09 o 7 5 -8 97.20 134.48 50.32 o 9 5 -8 188.04 292.58 78.45 o 11 5 -8 53.48 97.12 103.94 o -8 6 -8 404.46 502.06 47.72 o -6 6 -8 65.77 82.66 61.75 o -4 6 -8 1737.07 1716.03 74.39 o -2 6 -8 223.76 210.62 22.39 o 0 6 -8 3335.56 3473.98 150.05 o 2 6 -8 805.78 862.50 54.61 o 4 6 -8 345.05 349.13 34.39 o 6 6 -8 67.24 102.29 42.63 o 8 6 -8 134.92 120.09 53.40 o 10 6 -8 89.71 107.56 69.55 o -7 7 -8 394.07 406.16 43.60 o -5 7 -8 538.98 614.61 44.91 o -3 7 -8 1286.66 1256.24 92.97 o -1 7 -8 1040.73 1129.67 66.65 o 1 7 -8 274.59 337.52 53.40 o 3 7 -8 1529.24 1583.07 80.53 o 5 7 -8 690.27 606.15 68.89 o 7 7 -8 237.51 268.19 58.89 o 9 7 -8 118.54 96.47 58.34 o -8 8 -8 36.31 17.15 35.46 o -6 8 -8 174.20 169.50 34.49 o -4 8 -8 296.01 331.06 35.65 o -2 8 -8 57.20 48.80 21.22 o 0 8 -8 549.47 587.47 49.52 o 2 8 -8 278.68 272.88 34.60 o 4 8 -8 865.14 819.99 54.24 o 6 8 -8 32.08 30.21 39.00 o 8 8 -8 67.96 42.74 45.16 o -7 9 -8 187.00 141.56 37.60 o -5 9 -8 239.83 309.79 55.48 o -3 9 -8 925.75 797.16 75.29 o -1 9 -8 340.39 349.48 43.62 o 1 9 -8 398.91 428.73 45.98 o 3 9 -8 1226.27 1228.04 71.60 o 5 9 -8 995.90 1048.16 63.09 o 7 9 -8 179.81 181.83 54.39 o 9 9 -8 15.04 33.73 48.89 o -6 10 -8 43.03 65.56 34.04 o -4 10 -8 120.29 101.41 27.40 o -2 10 -8 465.74 501.00 39.23 o 0 10 -8 195.93 224.43 40.26 o 2 10 -8 152.47 149.85 34.92 o 4 10 -8 7.77 18.40 27.02 o 6 10 -8 50.93 32.63 43.40 o 8 10 -8 1.94 -16.70 44.28 o -5 11 -8 175.83 149.70 36.09 o -3 11 -8 802.76 931.08 70.50 o -1 11 -8 532.68 587.29 63.28 o 1 11 -8 162.46 218.57 41.60 o 3 11 -8 126.10 124.07 35.16 o 5 11 -8 133.85 167.70 56.86 o -4 12 -8 200.25 134.68 34.62 o -2 12 -8 16.13 9.98 29.80 o 0 12 -8 9.96 -38.79 36.37 o 2 12 -8 64.38 74.58 37.29 o 4 12 -8 140.98 88.96 35.97 o -1 13 -8 295.52 329.70 39.89 o 1 13 -8 396.47 466.07 74.93 o 3 13 -8 274.63 314.67 62.30 o -11 1 -7 83.96 68.12 32.28 o -9 1 -7 614.52 560.35 43.12 o -7 1 -7 1042.16 1071.25 61.25 o -5 1 -7 2062.11 2074.90 70.82 o -3 1 -7 1140.20 1171.72 44.44 o -1 1 -7 4548.17 4542.84 115.31 o 3 1 -7 4693.28 4477.29 243.47 o -10 2 -7 42.53 10.83 28.39 o -8 2 -7 181.32 123.66 28.61 o -6 2 -7 158.76 199.70 24.40 o -4 2 -7 98.93 101.16 18.73 o -2 2 -7 287.91 332.85 18.71 o 0 2 -7 217.43 224.42 16.10 o 2 2 -7 1246.20 1178.68 78.78 o 4 2 -7 191.79 218.53 25.38 o -9 3 -7 308.00 298.95 34.24 o -7 3 -7 513.58 544.37 42.19 o -5 3 -7 1684.79 1747.07 62.69 o -3 3 -7 2737.48 2652.32 133.90 o -1 3 -7 2957.60 2920.73 88.65 o 1 3 -7 1982.32 1920.00 59.69 o 3 3 -7 3011.39 2792.88 158.43 o -10 4 -7 4.84 20.84 29.17 o -8 4 -7 458.84 458.76 32.78 o -6 4 -7 648.59 578.24 32.74 o -4 4 -7 1080.55 995.29 38.38 o -2 4 -7 1184.77 1132.30 34.64 o 0 4 -7 3100.60 2938.34 87.97 o 2 4 -7 62.23 82.37 19.05 o 4 4 -7 740.27 738.49 42.46 o 6 4 -7 500.10 382.46 57.79 o 12 4 -7 0.43 224.24 184.80 o -9 5 -7 198.55 237.21 31.78 o -7 5 -7 1041.35 1018.93 42.65 o -5 5 -7 289.97 277.15 23.89 o -3 5 -7 815.28 781.11 28.41 o -1 5 -7 3814.81 3795.85 153.56 o 1 5 -7 4525.91 4419.92 180.66 o 3 5 -7 2126.92 2055.86 93.80 o 5 5 -7 829.56 798.31 74.82 o 7 5 -7 232.46 268.63 54.17 o 9 5 -7 7.63 30.98 48.45 o 11 5 -7 12.43 88.77 81.19 o -10 6 -7 108.65 94.92 27.52 o -8 6 -7 435.75 457.56 33.22 o -6 6 -7 402.34 403.32 27.16 o -4 6 -7 1411.26 1314.83 49.65 o -2 6 -7 296.36 260.00 23.20 o 0 6 -7 4726.51 4764.82 209.08 o 2 6 -7 3660.85 3630.82 154.03 o 4 6 -7 981.37 1043.09 58.14 o 6 6 -7 368.87 419.37 59.44 o 8 6 -7 12.74 -14.72 37.14 o 10 6 -7 45.48 47.79 56.80 o -9 7 -7 36.37 54.35 33.97 o -7 7 -7 850.03 797.04 69.71 o -5 7 -7 45.74 53.48 24.94 o -3 7 -7 1083.33 1048.78 44.11 o -1 7 -7 265.67 303.57 46.91 o 1 7 -7 2545.30 2601.12 117.48 o 3 7 -7 38.41 11.78 19.19 o 5 7 -7 604.31 566.94 41.84 o 7 7 -7 390.70 401.35 62.96 o 9 7 -7 90.80 114.04 52.63 o 11 7 -7 6.72 2.09 58.23 o -8 8 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