# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_carbobystrite _shelx_title ' carbobystrite in P31c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 261.47 _exptl_crystal_F_000 1004.35 _reflns_d_resolution_high 0.5905 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, z+1/2' '-x, -x+y, z+1/2' 'x-y, -y, z+1/2' _cell_length_a 12.6678 _cell_length_b 12.6678 _cell_length_c 10.3401 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 1 -17 62.65 64.35 6.17 o 0 2 -17 160.63 172.09 8.89 o 1 2 -17 68.19 69.79 8.01 o -1 3 -17 67.33 67.55 6.53 o 0 3 -17 147.61 145.96 10.35 o 1 3 -17 7.13 6.89 5.23 o 2 3 -17 29.50 26.60 8.45 o -1 4 -17 4.41 3.33 3.93 o 0 4 -17 302.82 327.35 17.95 o -2 5 -17 35.29 33.16 7.27 o 0 0 -16 1696.94 1607.29 66.52 o 0 1 -16 29.42 19.59 4.09 o 1 1 -16 215.17 214.81 28.10 o -1 2 -16 222.74 231.11 13.23 o 0 2 -16 50.70 73.03 7.44 o 1 2 -16 23.17 19.28 5.64 o 2 2 -16 177.67 188.64 15.20 o -1 3 -16 33.94 29.51 5.69 o 0 3 -16 65.20 71.67 7.49 o 1 3 -16 22.18 20.57 5.25 o 2 3 -16 41.20 41.94 6.33 o 3 3 -16 963.11 1061.84 28.57 o -2 4 -16 213.51 195.50 15.36 o -1 4 -16 33.87 32.74 5.58 o 0 4 -16 136.93 140.25 10.51 o 1 4 -16 521.02 494.46 16.14 o 2 4 -16 22.70 17.14 4.13 o 3 4 -16 47.69 45.70 6.05 o 4 4 -16 2881.17 2792.05 73.12 o -2 5 -16 23.38 15.04 5.75 o -1 5 -16 574.98 534.52 16.96 o 0 5 -16 68.88 79.72 7.86 o 1 5 -16 48.21 57.79 6.14 o 2 5 -16 198.48 210.14 14.82 o 3 5 -16 37.34 37.29 5.81 o -3 6 -16 906.88 949.30 33.38 o -2 6 -16 39.53 46.81 7.05 o -1 6 -16 63.56 63.34 7.07 o 0 6 -16 793.95 848.01 26.14 o 1 6 -16 31.11 34.29 5.89 o 2 6 -16 29.72 31.71 5.42 o -3 7 -16 49.07 50.24 7.43 o -2 7 -16 239.07 250.76 14.11 o -1 7 -16 19.96 22.61 4.46 o 0 7 -16 14.51 11.49 4.92 o 1 7 -16 278.36 307.60 18.68 o -4 8 -16 2915.44 2924.15 74.96 o -3 8 -16 37.32 38.72 7.10 o -2 8 -16 20.39 8.87 5.75 o -1 8 -16 308.36 333.07 13.01 o 0 1 -15 60.58 36.88 5.29 o 0 2 -15 14.60 14.95 4.49 o 1 2 -15 136.39 143.58 8.88 o -1 3 -15 178.85 186.47 11.55 o 0 3 -15 284.89 268.90 11.56 o 1 3 -15 140.12 148.59 7.16 o 2 3 -15 316.88 307.65 10.06 o -1 4 -15 137.84 152.58 10.83 o 0 4 -15 1065.80 1065.95 19.58 o 1 4 -15 21.63 26.48 4.05 o 2 4 -15 55.13 49.31 4.95 o 3 4 -15 78.81 84.41 7.77 o -2 5 -15 289.94 269.46 13.96 o -1 5 -15 36.30 46.24 5.22 o 0 5 -15 271.87 311.96 9.76 o 1 5 -15 40.72 44.10 4.86 o 2 5 -15 47.86 43.16 5.21 o 3 5 -15 234.47 237.37 11.69 o 4 5 -15 103.86 96.16 8.20 o -2 6 -15 55.07 53.18 6.10 o -1 6 -15 62.31 68.32 6.15 o 0 6 -15 150.29 191.04 8.26 o 1 6 -15 93.95 86.00 6.82 o 2 6 -15 110.85 109.18 8.51 o 3 6 -15 54.70 59.19 6.74 o 4 6 -15 87.12 110.24 8.02 o 5 6 -15 116.14 140.40 13.56 o -3 7 -15 86.57 92.42 9.07 o -2 7 -15 63.83 67.62 6.18 o -1 7 -15 89.44 68.47 6.23 o 0 7 -15 81.58 97.10 7.32 o 1 7 -15 17.29 19.11 5.18 o 2 7 -15 56.21 63.78 7.04 o 3 7 -15 96.42 110.06 7.87 o -3 8 -15 220.39 231.44 10.62 o -2 8 -15 78.90 89.42 7.03 o -1 8 -15 23.80 25.21 4.69 o 0 8 -15 342.56 381.39 14.14 o 1 8 -15 68.16 74.97 7.64 o 2 8 -15 35.87 46.27 6.20 o -4 9 -15 142.25 124.17 7.98 o -3 9 -15 58.04 54.28 5.98 o -2 9 -15 61.07 67.77 6.33 o -1 9 -15 83.04 92.18 8.35 o 0 9 -15 31.67 40.76 6.14 o 1 9 -15 27.22 33.51 7.11 o -4 10 -15 85.67 101.90 7.56 o -3 10 -15 93.85 98.73 7.57 o -2 10 -15 24.37 22.56 5.40 o -1 10 -15 31.78 35.66 6.42 o -5 11 -15 132.73 164.14 7.48 o 0 1 -14 570.59 590.95 22.78 o 1 1 -14 179.08 157.56 12.18 o -1 2 -14 214.50 168.98 17.84 o 0 2 -14 332.23 290.05 12.68 o 1 2 -14 399.04 378.46 10.31 o 2 2 -14 70.54 64.37 6.80 o -1 3 -14 444.19 453.03 19.64 o 0 3 -14 79.94 73.56 6.89 o 1 3 -14 609.36 617.65 14.18 o 2 3 -14 669.07 682.86 14.31 o 3 3 -14 62.50 68.07 10.71 o -2 4 -14 121.55 123.80 16.12 o -1 4 -14 603.80 632.84 14.71 o 0 4 -14 5088.30 4927.38 68.73 o 1 4 -14 54.87 51.80 4.64 o 2 4 -14 143.40 136.92 6.73 o 3 4 -14 959.72 948.89 17.96 o 4 4 -14 25.97 19.77 6.54 o -2 5 -14 595.73 593.55 15.84 o -1 5 -14 45.94 45.07 4.72 o 0 5 -14 137.40 139.28 7.49 o 1 5 -14 584.45 678.17 14.36 o 2 5 -14 58.86 58.83 6.31 o 3 5 -14 361.82 376.94 13.36 o 4 5 -14 105.96 107.57 8.37 o 5 5 -14 143.01 186.64 14.91 o -3 6 -14 106.07 104.45 8.31 o -2 6 -14 151.66 139.19 8.49 o -1 6 -14 598.48 671.00 15.80 o 0 6 -14 10.40 13.68 3.55 o 1 6 -14 199.37 192.80 8.88 o 2 6 -14 374.22 437.41 14.43 o 3 6 -14 78.72 74.92 7.18 o 4 6 -14 162.14 169.09 12.85 o 5 6 -14 399.66 370.55 11.58 o 6 6 -14 17.12 39.41 7.18 o -3 7 -14 933.16 889.21 16.94 o -2 7 -14 73.80 76.28 5.97 o -1 7 -14 283.61 263.06 9.84 o 0 7 -14 1013.41 905.19 19.42 o 1 7 -14 31.76 30.43 4.65 o 2 7 -14 417.99 401.30 14.16 o 3 7 -14 114.28 117.93 7.81 o 4 7 -14 23.82 24.31 4.39 o 5 7 -14 486.46 500.17 13.67 o -4 8 -14 29.51 32.34 5.91 o -3 8 -14 426.82 438.37 10.53 o -2 8 -14 349.87 354.58 11.40 o -1 8 -14 28.83 28.53 4.54 o 0 8 -14 1780.94 1784.92 31.47 o 1 8 -14 154.78 149.00 9.57 o 2 8 -14 16.56 13.45 4.06 o 3 8 -14 300.28 288.90 10.44 o 4 8 -14 1225.62 1286.35 24.00 o -4 9 -14 110.17 120.09 6.72 o -3 9 -14 46.65 50.70 4.95 o -2 9 -14 376.17 351.11 12.66 o -1 9 -14 179.55 160.83 8.76 o 0 9 -14 23.54 19.10 5.27 o 1 9 -14 88.27 111.17 8.51 o 2 9 -14 365.91 357.53 13.95 o 3 9 -14 3.21 4.49 3.78 o -5 10 -14 103.37 132.57 13.23 o -4 10 -14 186.92 185.42 8.19 o -3 10 -14 118.30 126.02 7.07 o -2 10 -14 24.31 22.32 4.56 o -1 10 -14 96.71 123.69 9.07 o 0 10 -14 13.52 10.50 4.65 o 1 10 -14 12.36 16.96 4.36 o 2 10 -14 319.75 355.16 25.81 o -5 11 -14 431.86 397.72 12.56 o -4 11 -14 36.58 37.83 4.71 o -3 11 -14 312.88 307.32 11.55 o -2 11 -14 416.54 403.53 14.41 o -1 11 -14 19.01 35.90 5.89 o 0 11 -14 315.27 296.95 13.08 o -6 12 -14 25.94 55.93 7.32 o -5 12 -14 441.96 451.19 13.63 o -4 12 -14 1278.93 1329.84 26.11 o -3 12 -14 5.28 7.81 4.34 o -2 12 -14 286.88 275.75 18.47 o 0 1 -13 359.28 365.93 11.08 o 0 2 -13 179.85 171.92 7.63 o 1 2 -13 150.61 129.73 6.31 o -1 3 -13 167.97 162.50 6.05 o 0 3 -13 145.75 159.49 6.98 o 1 3 -13 146.49 142.11 6.81 o 2 3 -13 361.10 324.85 8.91 o -1 4 -13 154.54 171.31 6.33 o 0 4 -13 2739.30 2685.46 40.63 o 1 4 -13 15.44 15.07 3.11 o 2 4 -13 32.66 33.53 3.63 o 3 4 -13 789.95 775.27 15.29 o -2 5 -13 286.55 262.73 7.62 o -1 5 -13 24.76 14.62 2.66 o 0 5 -13 408.19 434.06 11.68 o 1 5 -13 201.70 197.48 7.40 o 2 5 -13 61.15 75.28 5.20 o 3 5 -13 76.79 88.03 7.24 o 4 5 -13 53.20 51.15 5.86 o -2 6 -13 41.12 44.13 3.73 o -1 6 -13 279.14 284.17 8.79 o 0 6 -13 58.03 42.38 4.46 o 1 6 -13 87.82 103.23 5.88 o 2 6 -13 179.25 166.05 8.11 o 3 6 -13 47.95 53.68 6.08 o 4 6 -13 50.54 57.60 6.35 o 5 6 -13 24.94 27.31 4.27 o -3 7 -13 784.78 761.30 14.86 o -2 7 -13 99.93 126.00 6.15 o -1 7 -13 80.14 80.65 5.95 o 0 7 -13 81.30 82.74 5.97 o 1 7 -13 57.82 57.94 5.37 o 2 7 -13 85.60 87.17 7.42 o 3 7 -13 18.58 13.19 3.78 o 4 7 -13 72.29 72.45 5.84 o 5 7 -13 85.45 76.16 6.12 o 6 7 -13 13.77 22.85 4.16 o -3 8 -13 103.09 118.30 6.74 o -2 8 -13 137.13 126.21 6.45 o -1 8 -13 90.54 79.10 6.00 o 0 8 -13 1053.23 1048.11 21.22 o 1 8 -13 124.57 117.66 7.21 o 2 8 -13 8.55 5.60 3.35 o 3 8 -13 134.99 136.33 8.51 o 4 8 -13 616.29 606.26 16.66 o 5 8 -13 12.45 11.05 3.72 o 6 8 -13 78.04 82.79 6.58 o -4 9 -13 36.86 28.29 4.66 o -3 9 -13 34.40 33.83 4.01 o -2 9 -13 89.21 94.67 5.95 o -1 9 -13 97.15 109.42 7.02 o 0 9 -13 45.01 46.73 5.69 o 1 9 -13 29.96 24.87 4.86 o 2 9 -13 300.38 304.19 11.03 o 3 9 -13 46.48 55.64 5.53 o 4 9 -13 198.30 206.46 9.26 o 5 9 -13 72.02 69.94 6.56 o -4 10 -13 58.50 60.59 5.54 o -3 10 -13 23.00 18.22 3.58 o -2 10 -13 9.25 9.95 3.02 o -1 10 -13 41.44 46.37 5.89 o 0 10 -13 73.19 75.88 11.38 o 1 10 -13 36.40 28.75 4.96 o 2 10 -13 119.49 137.37 8.55 o 3 10 -13 42.01 43.04 5.57 o -5 11 -13 22.09 28.14 5.15 o -4 11 -13 53.32 46.92 5.18 o -3 11 -13 170.36 169.72 7.86 o -2 11 -13 244.54 256.36 8.53 o -1 11 -13 34.27 34.63 5.52 o 0 11 -13 166.13 182.32 10.58 o 1 11 -13 98.12 110.27 7.81 o 2 11 -13 7.51 6.13 4.33 o -5 12 -13 82.53 84.26 6.68 o -4 12 -13 573.79 562.12 15.36 o -3 12 -13 45.87 51.78 4.78 o -2 12 -13 113.74 135.01 9.49 o -1 12 -13 92.84 99.12 7.75 o 0 12 -13 101.44 106.22 8.87 o -6 13 -13 9.05 18.36 5.22 o -5 13 -13 8.48 12.13 5.07 o -4 13 -13 168.74 177.77 10.56 o -3 13 -13 37.45 43.18 6.09 o -2 13 -13 7.09 8.42 4.38 o -6 14 -13 52.05 57.72 7.17 o -5 14 -13 53.60 61.53 7.24 o 0 0 -12 11721.09 11550.05 322.22 o 0 1 -12 190.40 212.15 7.23 o 1 1 -12 1747.39 1857.52 45.67 o -1 2 -12 1975.39 2110.52 40.58 o 0 2 -12 697.04 604.03 25.82 o 1 2 -12 59.02 55.84 4.32 o 2 2 -12 2934.26 2800.05 53.40 o -1 3 -12 90.71 87.81 4.45 o 0 3 -12 3166.17 3124.08 40.43 o 1 3 -12 9.18 15.71 2.90 o 2 3 -12 93.75 92.03 5.01 o 3 3 -12 1477.47 1494.83 32.35 o -2 4 -12 2815.95 2815.92 52.46 o -1 4 -12 7.05 12.24 2.38 o 0 4 -12 652.77 584.16 10.90 o 1 4 -12 703.59 671.19 14.63 o 2 4 -12 108.95 89.77 5.11 o 3 4 -12 654.57 642.08 13.10 o 4 4 -12 8248.66 8446.92 142.00 o -2 5 -12 120.40 123.17 5.36 o -1 5 -12 669.86 675.71 14.19 o 0 5 -12 563.84 587.68 12.09 o 1 5 -12 311.81 350.81 10.17 o 2 5 -12 704.10 653.64 13.21 o 3 5 -12 143.92 141.32 7.18 o 4 5 -12 87.88 85.11 7.04 o 5 5 -12 2432.35 2484.68 63.44 o -3 6 -12 1457.20 1469.60 39.28 o -2 6 -12 77.32 69.12 4.90 o -1 6 -12 258.74 313.00 9.94 o 0 6 -12 377.49 334.28 8.85 o 1 6 -12 74.14 70.11 5.23 o 2 6 -12 70.41 85.45 5.87 o 3 6 -12 510.93 509.38 15.15 o 4 6 -12 69.82 61.07 6.25 o 5 6 -12 133.07 132.96 7.03 o 6 6 -12 484.77 497.43 18.01 o -3 7 -12 620.55 595.69 15.31 o -2 7 -12 698.73 641.07 14.23 o -1 7 -12 69.90 59.93 4.33 o 0 7 -12 69.20 46.28 4.69 o 1 7 -12 426.24 420.19 11.72 o 2 7 -12 276.60 258.69 10.76 o 3 7 -12 91.67 87.04 6.44 o 4 7 -12 897.02 837.59 17.08 o 5 7 -12 79.73 86.10 5.96 o 6 7 -12 24.91 34.33 4.45 o 7 7 -12 180.87 184.75 12.21 o -4 8 -12 8086.91 8187.48 171.81 o -3 8 -12 111.42 96.24 6.69 o -2 8 -12 118.58 142.43 6.98 o -1 8 -12 420.73 441.74 10.66 o 0 8 -12 453.86 443.80 10.89 o 1 8 -12 37.50 37.52 4.59 o 2 8 -12 453.71 434.99 12.52 o 3 8 -12 233.32 242.26 8.98 o 4 8 -12 387.94 409.89 11.57 o 5 8 -12 348.74 345.52 10.82 o 6 8 -12 90.28 92.54 6.68 o 7 8 -12 147.70 152.76 7.89 o -4 9 -12 78.99 70.62 6.21 o -3 9 -12 479.65 470.48 11.08 o -2 9 -12 162.09 144.43 7.23 o -1 9 -12 44.97 45.44 4.23 o 0 9 -12 407.24 425.53 10.95 o 1 9 -12 65.90 72.60 5.93 o 2 9 -12 188.45 169.41 8.45 o 3 9 -12 360.42 372.43 11.03 o 4 9 -12 26.83 24.77 4.18 o 5 9 -12 102.80 101.58 6.97 o 6 9 -12 354.02 352.62 11.01 o -5 10 -12 2414.91 2536.51 62.40 o -4 10 -12 59.04 52.63 5.00 o -3 10 -12 136.88 143.15 6.61 o -2 10 -12 403.27 400.98 11.47 o -1 10 -12 69.07 82.50 5.55 o 0 10 -12 112.89 126.90 8.48 o 1 10 -12 151.81 144.47 9.10 o 2 10 -12 65.57 68.71 6.33 o 3 10 -12 72.57 71.40 5.94 o 4 10 -12 296.10 281.19 10.30 o 5 10 -12 64.58 68.35 6.30 o -5 11 -12 150.02 141.57 8.60 o -4 11 -12 876.79 837.31 16.27 o -3 11 -12 231.72 245.00 8.54 o -2 11 -12 181.54 181.08 7.60 o -1 11 -12 188.07 192.03 8.93 o 0 11 -12 116.46 86.43 7.42 o 1 11 -12 54.72 67.01 6.19 o 2 11 -12 869.89 843.48 22.51 o 3 11 -12 29.73 39.39 6.28 o 4 11 -12 101.68 87.87 15.67 o -6 12 -12 538.44 564.22 23.33 o -5 12 -12 73.97 77.28 5.57 o -4 12 -12 355.72 369.80 10.46 o -3 12 -12 367.92 410.13 24.67 o -2 12 -12 86.80 102.52 8.13 o -1 12 -12 73.92 78.86 6.70 o 0 12 -12 3493.31 3620.92 62.00 o 1 12 -12 78.60 81.02 7.69 o 2 12 -12 28.13 26.02 5.71 o -6 13 -12 23.33 33.39 5.53 o -5 13 -12 399.16 395.63 12.34 o -4 13 -12 27.31 32.04 4.95 o -3 13 -12 76.37 75.97 7.46 o -2 13 -12 810.48 771.05 17.57 o -1 13 -12 81.78 87.07 6.61 o 0 13 -12 32.26 32.72 5.91 o -7 14 -12 186.21 191.38 15.11 o -6 14 -12 56.88 58.14 6.23 o -5 14 -12 110.70 114.14 7.82 o -4 14 -12 304.99 294.60 13.08 o -3 14 -12 40.52 40.06 5.56 o -2 14 -12 43.49 39.91 5.19 o -1 14 -12 260.49 215.88 22.11 o -7 15 -12 111.01 109.17 8.85 o -6 15 -12 403.74 413.16 13.34 o -5 15 -12 55.35 54.36 6.31 o -4 15 -12 81.04 87.31 8.21 o 0 1 -11 60.13 102.05 4.01 o 0 2 -11 806.27 729.97 12.73 o 1 2 -11 425.55 386.92 7.85 o -1 3 -11 441.34 392.92 8.65 o 0 3 -11 264.07 272.05 8.57 o 1 3 -11 162.85 152.30 5.05 o 2 3 -11 852.18 839.84 14.78 o -1 4 -11 120.52 109.11 6.09 o 0 4 -11 1693.09 1667.17 29.07 o 1 4 -11 23.59 38.27 3.36 o 2 4 -11 267.13 302.10 8.81 o 3 4 -11 274.91 266.92 7.56 o -2 5 -11 837.71 813.97 17.52 o -1 5 -11 27.25 35.05 3.51 o 0 5 -11 366.48 264.33 7.38 o 1 5 -11 318.45 319.05 8.23 o 2 5 -11 24.00 23.16 2.93 o 3 5 -11 491.00 474.92 10.66 o 4 5 -11 19.96 25.90 4.26 o -2 6 -11 274.95 311.22 9.93 o -1 6 -11 339.15 335.08 9.26 o 0 6 -11 171.86 120.60 7.48 o 1 6 -11 687.72 752.55 17.57 o 2 6 -11 103.20 95.30 5.79 o 3 6 -11 130.59 134.46 7.92 o 4 6 -11 338.25 283.87 9.58 o 5 6 -11 213.43 183.88 7.63 o -3 7 -11 290.10 279.37 9.26 o -2 7 -11 39.93 41.06 4.32 o -1 7 -11 717.99 782.70 15.97 o 0 7 -11 51.34 48.08 4.04 o 1 7 -11 43.96 50.29 3.99 o 2 7 -11 122.73 144.64 7.09 o 3 7 -11 396.69 383.51 11.12 o 4 7 -11 9.01 11.02 2.94 o 5 7 -11 482.06 481.28 12.17 o 6 7 -11 310.14 294.36 9.74 o -3 8 -11 505.57 461.70 19.51 o -2 8 -11 120.44 116.53 6.14 o -1 8 -11 38.33 36.64 3.84 o 0 8 -11 901.70 833.61 18.05 o 1 8 -11 351.67 332.56 9.05 o 2 8 -11 1.38 5.60 2.75 o 3 8 -11 109.33 119.57 6.44 o 4 8 -11 1136.50 1160.92 20.94 o 5 8 -11 48.05 47.01 4.79 o 6 8 -11 92.65 85.20 6.17 o 7 8 -11 12.99 16.60 3.18 o -4 9 -11 24.72 30.36 3.32 o -3 9 -11 143.12 158.07 8.03 o -2 9 -11 92.23 89.02 5.66 o -1 9 -11 511.44 513.50 11.29 o 0 9 -11 5.09 8.68 2.35 o 1 9 -11 167.40 167.10 7.03 o 2 9 -11 301.45 293.51 10.21 o 3 9 -11 141.53 138.45 7.06 o 4 9 -11 25.19 31.93 5.28 o 5 9 -11 96.24 88.96 6.18 o 6 9 -11 37.57 42.14 4.54 o 7 9 -11 145.63 149.10 7.80 o -4 10 -11 401.87 348.34 9.28 o -3 10 -11 364.16 326.44 10.08 o -2 10 -11 1.63 6.18 2.65 o -1 10 -11 175.78 180.73 7.79 o 0 10 -11 352.89 370.27 11.04 o 1 10 -11 5.86 5.07 2.65 o 2 10 -11 328.50 302.89 9.64 o 3 10 -11 253.73 260.79 9.39 o 4 10 -11 23.89 25.36 3.62 o 5 10 -11 38.03 44.18 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