# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CV6019 in Pc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 300.29 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8400 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 9.3876 _cell_length_b 10.2213 _cell_length_c 19.6402 _cell_angle_alpha 90.000 _cell_angle_beta 103.161 _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 0 -22 184.47 162.38 18.52 o 0 0 -22 139.80 137.06 16.67 o 1 0 -22 353.18 309.93 21.61 o -1 1 -22 79.15 71.83 10.89 o 0 1 -22 44.27 25.75 9.57 o 1 1 -22 1.43 9.88 11.73 o 0 2 -22 57.00 55.39 9.64 o 1 2 -22 114.62 85.20 16.05 o 0 3 -22 126.75 145.74 12.39 o 1 3 -22 111.15 116.07 16.67 o -2 1 -21 53.50 59.48 9.82 o -1 1 -21 100.76 78.78 10.04 o 0 1 -21 127.47 115.29 10.89 o 1 1 -21 50.79 60.64 9.57 o -2 2 -21 82.45 75.15 10.81 o -1 2 -21 66.99 59.00 10.50 o 0 2 -21 29.13 31.35 8.44 o 1 2 -21 63.57 75.56 10.19 o -1 3 -21 29.40 39.80 9.88 o 0 3 -21 41.04 31.86 9.57 o 1 3 -21 14.39 11.35 9.26 o 0 4 -21 67.78 80.26 13.58 o 1 4 -21 128.47 156.20 16.05 o 1 5 -21 18.16 21.61 11.73 o -3 0 -20 30.62 9.88 12.97 o -2 0 -20 309.74 275.98 21.61 o -1 0 -20 188.54 166.08 17.29 o 0 0 -20 126.66 109.90 14.82 o 1 0 -20 98.43 94.46 13.58 o -3 1 -20 33.74 24.70 13.27 o -2 1 -20 45.20 33.01 8.94 o -1 1 -20 24.16 27.78 8.29 o 0 1 -20 55.07 45.39 13.58 o 1 1 -20 95.18 95.93 9.76 o -3 2 -20 45.83 38.15 17.60 o -2 2 -20 97.87 107.85 11.56 o -1 2 -20 25.29 24.02 8.70 o 0 2 -20 68.73 48.22 9.14 o 1 2 -20 35.53 29.30 13.89 o -2 3 -20 41.96 44.89 15.43 o -1 3 -20 51.49 55.43 8.70 o 0 3 -20 58.76 58.62 8.50 o 1 3 -20 96.70 113.00 15.74 o -2 4 -20 7.01 6.51 8.07 o -1 4 -20 11.10 5.04 8.07 o 0 4 -20 16.95 14.82 11.11 o 1 4 -20 5.39 3.09 10.50 o -1 5 -20 78.74 93.84 14.82 o 0 5 -20 40.81 28.40 12.35 o 1 5 -20 37.72 23.46 12.97 o 1 6 -20 28.61 41.98 12.97 o -4 1 -19 91.72 113.95 11.76 o -3 1 -19 241.18 235.24 13.97 o -2 1 -19 51.25 48.75 8.94 o -1 1 -19 142.05 127.61 10.45 o 0 1 -19 8.32 8.83 8.95 o 1 1 -19 342.77 345.81 24.08 o 2 1 -19 399.66 432.22 15.28 o -4 2 -19 82.51 85.82 11.33 o -3 2 -19 184.40 175.96 19.14 o -2 2 -19 218.60 195.82 17.60 o -1 2 -19 19.03 21.77 8.26 o 0 2 -19 128.17 121.29 10.25 o 1 2 -19 155.78 167.02 10.45 o 2 2 -19 106.03 86.44 14.20 o -3 3 -19 84.21 80.58 10.01 o -2 3 -19 24.22 28.05 8.50 o -1 3 -19 42.65 40.42 8.07 o 0 3 -19 8.60 14.59 6.94 o 1 3 -19 26.57 19.72 9.57 o 2 3 -19 10.88 -10.50 10.50 o -3 4 -19 94.97 74.76 10.45 o -2 4 -19 207.31 192.83 19.45 o -1 4 -19 112.49 96.90 10.01 o 0 4 -19 78.02 70.38 12.97 o 1 4 -19 226.28 210.53 17.29 o 2 4 -19 479.06 486.51 22.84 o -2 5 -19 19.47 35.19 12.97 o -1 5 -19 17.09 21.61 12.35 o 0 5 -19 20.93 29.64 11.11 o 1 5 -19 27.45 45.07 11.11 o 2 5 -19 73.24 47.54 12.35 o -1 6 -19 31.52 38.28 12.35 o 0 6 -19 64.54 56.80 13.58 o 1 6 -19 3.27 -1.85 10.50 o 2 6 -19 7.79 4.94 10.50 o 2 7 -19 150.06 142.00 15.43 o -4 0 -18 66.33 73.47 14.20 o -3 0 -18 243.67 233.38 19.14 o -2 0 -18 701.70 634.07 27.78 o -1 0 -18 38.22 29.02 11.11 o 0 0 -18 318.50 286.47 17.90 o 1 0 -18 266.80 279.06 17.90 o 2 0 -18 1586.63 1651.53 37.66 o -4 1 -18 53.67 46.63 9.38 o -3 1 -18 73.99 39.74 8.94 o -2 1 -18 60.77 54.21 12.35 o -1 1 -18 36.01 34.57 12.35 o 0 1 -18 59.27 73.28 11.42 o 1 1 -18 231.51 231.93 12.00 o 2 1 -18 52.78 55.79 9.14 o -4 2 -18 154.29 151.56 12.44 o -3 2 -18 264.74 268.66 14.84 o -2 2 -18 137.12 125.20 11.13 o -1 2 -18 47.32 68.55 20.07 o 0 2 -18 73.44 58.00 8.50 o 1 2 -18 13.91 27.32 10.50 o 2 2 -18 639.50 656.83 17.68 o -4 3 -18 193.97 203.98 13.51 o -3 3 -18 222.05 214.51 23.46 o -2 3 -18 79.82 81.33 9.26 o -1 3 -18 41.13 33.56 7.42 o 0 3 -18 37.28 35.02 7.63 o 1 3 -18 314.72 306.18 13.31 o 2 3 -18 897.02 918.12 31.80 o -3 4 -18 10.39 14.22 8.00 o -2 4 -18 4.02 4.39 7.56 o -1 4 -18 38.27 33.02 8.00 o 0 4 -18 27.81 31.49 11.73 o 1 4 -18 4.56 2.47 10.50 o 2 4 -18 5.37 8.03 10.50 o -3 5 -18 62.74 59.27 14.20 o -2 5 -18 54.99 64.21 12.97 o -1 5 -18 73.49 74.09 12.35 o 0 5 -18 67.47 67.30 13.58 o 1 5 -18 246.05 234.61 17.29 o 2 5 -18 192.57 194.48 15.43 o -2 6 -18 61.94 41.37 13.58 o -1 6 -18 40.96 9.88 12.35 o 0 6 -18 65.19 51.86 11.73 o 1 6 -18 77.58 71.62 12.35 o 2 6 -18 109.69 103.72 13.58 o -1 7 -18 60.15 56.80 12.97 o 0 7 -18 20.58 6.17 10.50 o 1 7 -18 29.53 14.20 10.50 o 2 7 -18 4.13 -1.85 10.50 o -5 1 -17 7.85 23.93 9.14 o -4 1 -17 148.53 161.41 12.00 o -3 1 -17 103.80 100.38 10.69 o -2 1 -17 198.50 226.06 12.64 o -1 1 -17 224.80 240.43 12.87 o 0 1 -17 426.43 425.61 15.49 o 1 1 -17 1256.55 1303.38 43.84 o 2 1 -17 1112.78 1124.11 28.71 o -5 2 -17 42.58 46.76 10.04 o -4 2 -17 55.13 65.11 9.82 o -3 2 -17 162.21 168.73 14.20 o -2 2 -17 111.30 103.43 10.25 o -1 2 -17 41.35 40.01 11.73 o 0 2 -17 457.01 426.89 15.06 o 1 2 -17 29.17 37.61 12.04 o 2 2 -17 463.22 474.72 15.06 o -5 3 -17 23.58 25.68 8.70 o -4 3 -17 105.01 120.90 11.07 o -3 3 -17 47.29 35.74 10.50 o -2 3 -17 80.68 59.27 8.50 o -1 3 -17 212.52 201.60 25.31 o 0 3 -17 155.32 140.44 12.04 o 1 3 -17 372.54 352.69 13.97 o 2 3 -17 15.32 7.56 8.33 o -4 4 -17 32.76 23.09 13.58 o -3 4 -17 142.73 128.59 10.89 o -2 4 -17 116.95 97.38 14.51 o -1 4 -17 18.95 26.24 7.42 o 0 4 -17 554.23 497.00 23.46 o 1 4 -17 688.83 710.62 26.55 o 2 4 -17 1083.96 1066.86 30.87 o -4 5 -17 14.31 20.37 12.97 o -3 5 -17 48.85 49.39 13.58 o -2 5 -17 44.93 23.46 11.73 o -1 5 -17 4.98 1.85 11.11 o 0 5 -17 14.66 9.88 10.50 o 1 5 -17 67.99 48.77 11.73 o 2 5 -17 6.22 11.73 9.26 o -3 6 -17 60.86 66.06 13.58 o -2 6 -17 40.84 32.10 12.35 o -1 6 -17 161.78 178.43 16.67 o 0 6 -17 267.84 266.72 18.52 o 1 6 -17 69.65 74.70 11.73 o 2 6 -17 240.50 255.60 17.90 o -2 7 -17 58.36 54.95 13.58 o -1 7 -17 39.18 39.51 11.73 o 0 7 -17 57.99 46.30 11.73 o 1 7 -17 50.96 57.42 12.97 o 2 7 -17 76.08 77.79 13.58 o 0 8 -17 25.11 20.99 11.73 o 1 8 -17 23.46 22.23 12.35 o 2 8 -17 13.73 22.84 11.11 o -6 0 -16 94.25 101.25 16.67 o -5 0 -16 92.48 103.72 14.82 o -4 0 -16 67.65 85.20 13.58 o -3 0 -16 447.30 469.84 23.46 o -2 0 -16 183.51 153.11 14.82 o -1 0 -16 1309.83 1355.18 35.81 o 0 0 -16 1844.18 1842.31 40.13 o 1 0 -16 1145.59 1186.64 30.25 o 2 0 -16 1118.46 1133.54 28.40 o -6 1 -16 68.79 72.19 18.21 o -5 1 -16 38.23 49.38 9.38 o -4 1 -16 6.98 8.77 7.63 o -3 1 -16 5.76 2.49 7.82 o -2 1 -16 158.19 151.86 19.14 o -1 1 -16 185.72 193.04 18.52 o 0 1 -16 134.38 135.03 10.69 o 1 1 -16 133.68 123.85 10.04 o 2 1 -16 81.45 71.86 15.74 o 3 1 -16 33.82 50.01 11.11 o -5 2 -16 177.10 180.45 13.10 o -4 2 -16 91.71 90.39 10.04 o -3 2 -16 314.41 339.76 15.06 o -2 2 -16 101.66 85.80 10.19 o -1 2 -16 488.77 482.38 19.76 o 0 2 -16 171.11 159.30 16.36 o 1 2 -16 508.92 542.62 15.49 o 2 2 -16 556.56 543.18 25.93 o 3 2 -16 197.99 187.69 14.20 o -5 3 -16 25.59 26.75 8.07 o -4 3 -16 96.85 92.67 10.01 o -3 3 -16 57.45 59.31 8.50 o -2 3 -16 169.28 169.89 22.23 o -1 3 -16 297.97 299.44 13.58 o 0 3 -16 203.89 207.45 11.35 o 1 3 -16 1141.74 1164.26 41.37 o 2 3 -16 502.21 508.95 15.06 o 3 3 -16 537.89 544.54 20.37 o -5 4 -16 13.80 25.69 8.16 o -4 4 -16 0.37 -2.25 7.38 o -3 4 -16 4.84 -4.68 7.38 o -2 4 -16 60.64 43.71 7.82 o -1 4 -16 34.73 18.89 7.63 o 0 4 -16 40.99 53.10 11.73 o 1 4 -16 230.96 231.52 16.05 o 2 4 -16 8.53 11.73 9.26 o 3 4 -16 27.15 33.96 10.50 o -4 5 -16 30.21 33.34 12.97 o -3 5 -16 21.36 25.93 11.73 o -2 5 -16 125.95 111.13 15.43 o -1 5 -16 191.36 156.82 15.43 o 0 5 -16 438.81 430.33 22.23 o 1 5 -16 582.46 524.79 22.84 o 2 5 -16 112.67 132.12 12.97 o 3 5 -16 612.00 584.06 22.84 o -4 6 -16 1.28 2.47 12.35 o -3 6 -16 8.92 -4.94 11.73 o -2 6 -16 47.74 39.51 11.73 o -1 6 -16 186.27 157.44 15.43 o 0 6 -16 102.47 95.08 12.35 o 1 6 -16 219.34 206.83 16.67 o 2 6 -16 9.57 24.08 10.50 o 3 6 -16 86.82 79.03 12.35 o -3 7 -16 19.87 12.97 12.35 o -2 7 -16 54.56 60.50 12.97 o -1 7 -16 44.54 24.08 11.11 o 0 7 -16 120.45 120.39 14.82 o 1 7 -16 91.81 98.17 13.58 o 2 7 -16 121.89 113.60 13.58 o 3 7 -16 17.07 11.11 9.88 o -1 8 -16 29.41 17.29 12.35 o 0 8 -16 204.20 169.17 16.67 o 1 8 -16 306.88 296.97 20.37 o 2 8 -16 256.35 260.54 19.14 o 3 8 -16 89.76 117.31 14.20 o -6 1 -15 181.77 159.79 12.83 o -5 1 -15 110.91 102.16 10.25 o -4 1 -15 272.70 285.17 14.41 o -3 1 -15 43.46 44.95 8.26 o -2 1 -15 610.01 660.09 19.21 o -1 1 -15 548.88 518.23 16.37 o 0 1 -15 1129.76 1211.10 54.95 o 1 1 -15 718.10 734.34 17.24 o 2 1 -15 135.44 132.05 8.94 o 3 1 -15 831.27 894.43 28.09 o -6 2 -15 133.40 155.31 12.83 o -5 2 -15 130.64 119.19 10.91 o -4 2 -15 27.61 31.66 8.50 o -3 2 -15 176.79 177.92 11.79 o -2 2 -15 374.22 382.53 15.06 o -1 2 -15 964.47 984.23 24.08 o 0 2 -15 370.12 316.62 23.77 o 1 2 -15 60.98 60.04 8.07 o 2 2 -15 135.56 146.15 9.17 o 3 2 -15 403.61 391.49 12.22 o -6 3 -15 52.86 57.44 9.82 o -5 3 -15 83.22 75.90 9.82 o -4 3 -15 185.60 188.59 12.13 o -3 3 -15 1.99 -6.67 6.67 o -2 3 -15 428.80 416.63 19.76 o -1 3 -15 53.02 48.09 8.50 o 0 3 -15 122.25 123.78 9.82 o 1 3 -15 92.58 107.89 9.17 o 2 3 -15 28.93 24.70 10.50 o 3 3 -15 18.14 16.05 9.88 o -5 4 -15 66.52 61.42 8.88 o -4 4 -15 21.96 16.93 7.63 o -3 4 -15 75.74 76.69 8.94 o -2 4 -15 194.91 175.69 12.66 o -1 4 -15 897.05 842.56 38.59 o 0 4 -15 1325.52 1297.77 34.57 o 1 4 -15 400.36 397.60 19.76 o 2 4 -15 349.59 342.65 17.29 o 3 4 -15 342.43 331.54 16.67 o -5 5 -15 33.02 32.10 12.97 o -4 5 -15 19.11 22.84 11.11 o -3 5 -15 61.46 53.10 12.35 o -2 5 -15 185.10 177.19 16.67 o -1 5 -15 168.64 175.96 16.67 o 0 5 -15 82.90 74.70 12.35 o 1 5 -15 2.06 9.88 9.88 o 2 5 -15 1.38 0.00 9.26 o 3 5 -15 184.59 195.10 14.82 o -4 6 -15 29.86 30.25 11.73 o -3 6 -15 78.19 51.24 12.97 o -2 6 -15 64.25 48.16 12.35 o -1 6 -15 361.64 336.48 20.37 o 0 6 -15 70.65 69.77 12.35 o 1 6 -15 50.22 35.19 9.88 o 2 6 -15 92.79 71.62 11.11 o 3 6 -15 59.49 60.50 11.11 o -3 7 -15 26.89 24.70 11.73 o -2 7 -15 74.83 71.00 12.97 o -1 7 -15 272.05 280.30 20.37 o 0 7 -15 368.57 335.25 20.37 o 1 7 -15 157.21 153.11 15.43 o 2 7 -15 9.07 17.29 10.50 o 3 7 -15 148.43 167.31 14.20 o -2 8 -15 40.12 39.51 13.58 o -1 8 -15 0.78 1.23 11.11 o 0 8 -15 3.01 -2.47 9.88 o 1 8 -15 7.20 9.26 10.50 o 2 8 -15 27.76 30.87 11.11 o 3 8 -15 21.57 8.64 10.50 o 0 9 -15 90.87 88.91 14.20 o 1 9 -15 174.59 142.00 15.43 o 2 9 -15 93.84 91.37 14.20 o 3 9 -15 84.23 62.36 12.97 o -7 0 -14 82.97 133.97 17.90 o -6 0 -14 288.70 316.11 22.23 o -5 0 -14 148.31 119.16 14.82 o -4 0 -14 97.91 114.84 14.20 o -3 0 -14 94.68 121.63 14.20 o -2 0 -14 632.32 627.89 24.70 o -1 0 -14 4246.75 4316.83 61.74 o 0 0 -14 1995.94 1950.35 38.90 o 1 0 -14 1120.39 1148.36 28.40 o 2 0 -14 485.12 469.84 17.90 o 3 0 -14 1719.27 1678.08 29.64 o -7 1 -14 89.93 97.63 11.69 o -6 1 -14 184.46 169.20 12.22 o -5 1 -14 141.71 134.64 11.42 o -4 1 -14 1.24 9.26 8.03 o -3 1 -14 110.53 108.16 10.01 o -2 1 -14 591.02 584.10 58.65 o -1 1 -14 443.43 419.74 15.06 o 0 1 -14 226.91 224.16 11.35 o 1 1 -14 52.40 68.22 8.26 o 2 1 -14 338.24 339.03 11.42 o 3 1 -14 143.13 163.33 8.73 o -7 2 -14 58.66 73.13 9.82 o -6 2 -14 95.48 109.69 14.51 o -5 2 -14 168.71 155.83 11.79 o -4 2 -14 208.81 213.49 12.87 o -3 2 -14 550.84 531.19 17.24 o -2 2 -14 1071.95 1017.68 22.48 o -1 2 -14 689.49 719.61 18.34 o 0 2 -14 235.58 223.96 11.35 o 1 2 -14 702.97 743.22 16.80 o 2 2 -14 507.32 542.36 16.36 o 3 2 -14 1019.42 1009.48 17.01 o -6 3 -14 51.15 31.20 8.07 o -5 3 -14 226.39 224.39 13.31 o -4 3 -14 85.02 87.97 9.38 o -3 3 -14 420.19 434.97 29.02 o -2 3 -14 1078.36 1032.82 22.48 o -1 3 -14 713.74 669.88 17.90 o 0 3 -14 1073.18 1114.20 21.61 o 1 3 -14 927.75 928.07 18.77 o 2 3 -14 426.31 396.37 17.29 o 3 3 -14 458.62 452.55 17.90 o -6 4 -14 11.00 1.10 9.57 o -5 4 -14 17.60 18.45 7.56 o -4 4 -14 10.28 14.42 7.38 o -3 4 -14 12.50 -0.56 7.72 o -2 4 -14 61.94 51.86 13.58 o -1 4 -14 76.25 78.86 9.38 o 0 4 -14 28.37 40.75 11.11 o 1 4 -14 131.98 116.69 12.35 o 2 4 -14 71.27 82.73 12.35 o 3 4 -14 44.26 38.28 11.11 o -5 5 -14 107.99 90.14 14.20 o -4 5 -14 0.93 -3.09 10.50 o -3 5 -14 69.62 56.80 12.35 o -2 5 -14 401.60 408.10 22.23 o -1 5 -14 400.75 367.35 20.37 o 0 5 -14 1183.93 1130.45 32.72 o 1 5 -14 37.55 48.77 11.11 o 2 5 -14 8.01 0.00 9.26 o 3 5 -14 291.14 271.65 15.43 o -5 6 -14 83.47 73.47 14.20 o -4 6 -14 17.61 22.84 11.11 o -3 6 -14 33.31 16.67 11.73 o -2 6 -14 505.70 443.29 23.46 o -1 6 -14 230.30 211.15 17.29 o 0 6 -14 188.88 190.78 15.43 o 1 6 -14 20.66 17.29 9.26 o 2 6 -14 76.49 94.46 12.35 o 3 6 -14 87.64 77.79 11.11 o -4 7 -14 39.08 38.28 13.58 o -3 7 -14 94.62 110.51 15.43 o -2 7 -14 55.24 47.54 13.58 o -1 7 -14 66.50 67.91 12.97 o 0 7 -14 39.16 41.37 11.11 o 1 7 -14 44.86 50.01 11.11 o 2 7 -14 79.17 67.30 11.73 o 3 7 -14 14.67 1.23 9.26 o -3 8 -14 86.82 75.94 15.43 o -2 8 -14 79.46 80.88 14.82 o -1 8 -14 196.63 183.98 16.67 o 0 8 -14 102.96 108.04 14.20 o 1 8 -14 186.53 178.43 16.05 o 2 8 -14 133.66 158.67 15.43 o 3 8 -14 361.27 372.91 20.99 o -1 9 -14 15.80 13.58 10.50 o 0 9 -14 20.63 17.29 10.50 o 1 9 -14 19.00 13.58 11.11 o 2 9 -14 11.43 10.50 10.50 o 3 9 -14 37.79 36.43 11.11 o -7 1 -13 146.91 168.98 14.82 o -6 1 -13 27.39 16.39 7.11 o -5 1 -13 227.41 243.60 11.40 o -4 1 -13 67.07 68.98 8.73 o -3 1 -13 296.21 346.15 15.74 o -2 1 -13 953.27 1033.52 21.61 o -1 1 -13 1576.55 1515.93 24.45 o 0 1 -13 1948.76 1951.01 73.16 o 1 1 -13 264.62 270.05 10.69 o 2 1 -13 1376.00 1364.46 19.21 o 3 1 -13 1309.43 1403.79 22.84 o -7 2 -13 49.82 72.53 9.76 o -6 2 -13 188.96 174.50 10.37 o -5 2 -13 76.07 71.47 9.88 o -4 2 -13 122.01 99.09 20.07 o -3 2 -13 317.43 276.85 13.31 o -2 2 -13 754.98 778.44 19.19 o -1 2 -13 1142.28 1075.80 71.00 o 0 2 -13 196.29 185.89 11.11 o 1 2 -13 465.20 476.32 22.23 o 2 2 -13 79.77 79.60 8.33 o 3 2 -13 402.79 422.97 11.56 o -7 3 -13 30.38 33.48 15.13 o -6 3 -13 12.98 5.69 7.82 o -5 3 -13 99.96 92.59 9.82 o -4 3 -13 14.19 23.36 7.41 o -3 3 -13 341.43 340.87 46.00 o -2 3 -13 364.40 395.48 26.86 o -1 3 -13 266.10 280.23 12.44 o 0 3 -13 331.82 347.33 12.66 o 1 3 -13 55.46 62.49 7.86 o 2 3 -13 514.58 560.60 19.76 o 3 3 -13 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