# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CUFERRON P21/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 285.27 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.7520 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.3210 _cell_length_b 9.6820 _cell_length_c 22.8170 _cell_angle_alpha 90.000 _cell_angle_beta 96.540 _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 0 286.44 336.51 30.68 o 2 0 0 25532.11 27786.68 156.98 o 3 0 0 2391.44 2219.87 63.86 o 4 0 0 38191.25 37576.75 429.86 o 5 0 0 7035.22 7168.01 140.15 o 6 0 0 563.33 554.43 51.77 o 7 0 0 23.77 27.96 37.35 o 8 0 0 428.77 476.90 64.36 o 9 0 0 1559.55 1286.40 827.71 o 1 1 0 7900.70 7906.14 802.17 o 2 1 0 81379.78 82115.41 479.45 o 3 1 0 2110.83 2134.30 120.49 o 4 1 0 412.74 407.43 19.74 o 5 1 0 190.06 190.34 22.14 o 6 1 0 1969.43 1816.48 340.91 o 7 1 0 618.01 536.15 102.89 o 8 1 0 4.28 44.63 58.80 o 9 1 0 1.88 46.38 59.34 o 0 2 0 3796.05 3899.66 96.61 o 1 2 0 373.22 391.75 18.03 o 2 2 0 446.02 486.38 20.58 o 3 2 0 963.06 889.13 69.62 o 4 2 0 823.92 697.93 25.05 o 5 2 0 734.77 766.61 39.42 o 6 2 0 216.59 286.39 34.21 o 7 2 0 226.65 227.69 37.32 o 8 2 0 15.43 19.75 37.21 o 9 2 0 275.83 305.04 94.51 o 1 3 0 9894.41 9894.43 932.01 o 2 3 0 10832.82 9291.07 1187.70 o 3 3 0 1350.95 1378.71 38.20 o 4 3 0 926.28 903.09 27.16 o 5 3 0 5413.56 5138.04 680.70 o 6 3 0 3683.71 3276.43 647.34 o 7 3 0 1113.76 1083.09 160.28 o 8 3 0 354.17 383.35 41.70 o 9 3 0 33.86 1.05 51.45 o 0 4 0 20072.15 20659.74 195.96 o 1 4 0 4069.90 4164.44 41.61 o 2 4 0 2101.33 2006.13 262.39 o 3 4 0 3299.83 3315.25 294.83 o 4 4 0 5352.80 5391.24 480.49 o 5 4 0 4.22 24.34 28.33 o 6 4 0 291.09 312.49 42.41 o 7 4 0 93.60 67.47 31.37 o 8 4 0 218.74 195.02 41.63 o 1 5 0 526.82 582.91 20.12 o 2 5 0 3562.73 2848.26 361.37 o 3 5 0 4318.13 4575.66 70.76 o 4 5 0 2379.75 2383.00 54.71 o 5 5 0 835.00 726.02 107.50 o 6 5 0 19.23 35.32 40.93 o 7 5 0 1032.71 1112.14 69.45 o 8 5 0 73.66 70.51 36.00 o 0 6 0 35758.68 37034.68 478.56 o 1 6 0 159.89 160.61 20.62 o 2 6 0 2418.33 2081.32 274.14 o 3 6 0 1941.58 1981.89 54.61 o 4 6 0 10534.48 10153.22 873.92 o 5 6 0 4995.20 4991.69 102.84 o 6 6 0 3364.17 3391.24 131.62 o 7 6 0 325.53 337.57 60.85 o 1 7 0 620.19 551.55 66.96 o 2 7 0 6301.12 5748.78 607.76 o 3 7 0 371.30 370.29 31.72 o 4 7 0 1568.62 1508.59 51.67 o 5 7 0 476.34 2108.72 921.33 o 6 7 0 1147.47 1012.51 220.68 o 7 7 0 723.39 608.87 55.85 o 0 8 0 39.54 57.00 47.78 o 1 8 0 33.42 39.99 26.36 o 2 8 0 1194.41 1095.80 128.15 o 3 8 0 36.16 40.39 25.27 o 4 8 0 681.10 664.84 40.34 o 5 8 0 761.32 701.48 48.63 o 6 8 0 4.22 14.70 75.08 o 1 9 0 226.75 214.72 34.15 o 2 9 0 6252.30 6057.86 101.60 o 3 9 0 706.66 718.76 42.30 o 4 9 0 851.41 833.24 59.43 o 5 9 0 367.23 275.46 53.68 o 6 9 0 479.56 408.87 55.66 o 0 10 0 4079.36 3960.80 146.09 o 1 10 0 27.37 28.20 34.28 o 2 10 0 606.88 659.66 47.97 o 3 10 0 298.87 286.21 32.63 o 4 10 0 501.76 441.78 45.67 o 5 10 0 799.37 790.67 56.99 o 1 11 0 60.99 105.97 32.95 o 2 11 0 783.68 801.55 55.21 o 3 11 0 48.08 56.04 31.85 o 4 11 0 205.16 176.31 52.06 o 0 12 0 3511.29 3524.27 152.67 o 1 12 0 271.45 392.20 84.01 o 2 12 0 204.82 204.24 70.88 o 3 12 0 1149.47 1064.24 122.33 o -9 1 1 64.07 63.15 52.18 o -8 1 1 107.94 60.34 31.45 o -7 1 1 3206.62 2992.68 525.62 o -6 1 1 173.49 152.39 25.11 o -5 1 1 247.09 255.87 25.96 o -4 1 1 4725.55 4879.10 54.36 o -3 1 1 41624.29 43201.20 330.06 o -2 1 1 53527.01 55026.11 295.14 o -1 1 1 10944.35 9164.06 1502.59 o 0 1 1 4307.35 4846.98 109.22 o 1 1 1 5243.55 5383.39 40.89 o 2 1 1 47397.00 44766.01 3289.79 o 3 1 1 2220.68 1944.89 219.35 o 4 1 1 40.84 29.54 12.88 o 5 1 1 1226.54 1201.23 120.66 o 6 1 1 12629.04 11116.11 2172.71 o 7 1 1 123.52 114.92 35.21 o 8 1 1 328.65 236.53 57.37 o 9 1 1 29.61 38.15 46.99 o -9 2 1 1090.35 1238.42 106.63 o -8 2 1 215.47 211.86 37.15 o -7 2 1 69.95 52.04 29.22 o -6 2 1 1230.35 1057.98 211.49 o -5 2 1 6846.44 6608.98 86.96 o -4 2 1 315.88 276.94 39.00 o -3 2 1 6048.20 6246.72 63.36 o -2 2 1 449.75 425.53 15.98 o -1 2 1 9626.12 9597.43 111.32 o 0 2 1 24998.70 25055.37 215.23 o 1 2 1 15744.76 14021.14 1762.14 o 2 2 1 2269.77 2107.76 30.68 o 3 2 1 167.98 177.04 15.13 o 4 2 1 23458.29 22499.91 2011.76 o 5 2 1 2842.25 2539.19 324.74 o 6 2 1 268.11 242.25 36.54 o 7 2 1 737.95 566.68 154.29 o 8 2 1 1835.13 1941.83 87.30 o -9 3 1 93.95 57.23 53.03 o -8 3 1 67.29 62.57 42.01 o -7 3 1 1.48 162.86 154.36 o -6 3 1 264.14 249.77 66.16 o -5 3 1 488.11 414.04 50.84 o -4 3 1 793.05 778.39 63.95 o -3 3 1 1076.16 1028.47 78.98 o -2 3 1 1302.91 1366.72 141.57 o -1 3 1 1162.50 1257.49 29.74 o 0 3 1 1074.78 1073.98 75.53 o 1 3 1 942.84 861.93 32.06 o 2 3 1 1.03 7.28 19.91 o 3 3 1 1822.67 1751.45 38.47 o 4 3 1 363.26 392.36 35.94 o 5 3 1 134.75 129.40 27.60 o 6 3 1 597.08 489.51 124.21 o 7 3 1 560.09 464.69 106.31 o 8 3 1 0.85 18.38 66.15 o -8 4 1 296.24 255.10 43.39 o -7 4 1 216.53 194.89 38.65 o -6 4 1 21.51 59.65 37.87 o -5 4 1 12287.35 11569.45 1581.97 o -4 4 1 460.07 467.08 54.07 o -3 4 1 8371.05 7446.88 751.30 o -2 4 1 2268.76 2149.06 43.17 o -1 4 1 18577.30 18448.66 248.67 o 0 4 1 20534.97 20703.59 213.63 o 1 4 1 18765.05 19213.95 182.93 o 2 4 1 1545.52 1604.56 28.21 o 3 4 1 1707.31 1697.16 134.99 o 4 4 1 7835.62 7142.82 1024.51 o 5 4 1 30.31 36.80 23.01 o 6 4 1 567.08 562.17 48.95 o 7 4 1 22.66 67.34 36.59 o 8 4 1 360.52 330.68 47.93 o -8 5 1 0.54 50.93 81.90 o -7 5 1 3985.91 3843.88 658.20 o -6 5 1 212.80 162.78 34.49 o -5 5 1 574.33 578.51 74.25 o -4 5 1 2738.47 2677.27 247.05 o -3 5 1 23565.45 23172.79 2330.95 o -2 5 1 6704.68 6573.98 80.61 o -1 5 1 21030.23 21835.33 155.35 o 0 5 1 534.82 511.08 18.00 o 1 5 1 1696.51 1702.61 30.46 o 2 5 1 31259.17 27706.47 3896.33 o 3 5 1 6652.48 6403.56 178.70 o 4 5 1 1386.28 1375.03 124.53 o 5 5 1 12.18 41.00 25.88 o 6 5 1 4592.90 4067.95 759.71 o 7 5 1 10.51 84.01 74.55 o 8 5 1 781.98 774.44 64.08 o -8 6 1 37.53 80.33 88.21 o -7 6 1 3.31 30.05 30.34 o -6 6 1 1.45 16.99 44.48 o -5 6 1 72.62 88.94 27.50 o -4 6 1 390.49 423.25 31.64 o -3 6 1 3.09 19.48 30.24 o -2 6 1 342.85 357.88 27.64 o -1 6 1 718.52 737.39 26.95 o 0 6 1 829.39 915.27 35.31 o 1 6 1 361.42 376.23 21.57 o 2 6 1 35.00 41.32 21.11 o 3 6 1 192.10 220.15 25.85 o 4 6 1 1389.36 1275.72 146.53 o 5 6 1 204.39 150.20 28.88 o 6 6 1 0.50 48.83 75.08 o -7 7 1 2166.77 1987.01 431.34 o -6 7 1 98.61 21.43 28.84 o -5 7 1 907.50 852.90 51.30 o -4 7 1 1321.54 1238.33 48.09 o -3 7 1 9939.11 9035.27 944.45 o -2 7 1 52.74 35.33 19.36 o -1 7 1 2476.22 2497.03 57.93 o 0 7 1 6330.02 6221.63 81.87 o 1 7 1 5193.32 4738.87 551.73 o 2 7 1 6832.83 6802.81 94.29 o 3 7 1 571.48 530.15 33.94 o 4 7 1 389.75 378.04 31.78 o 5 7 1 76.22 84.35 29.18 o 6 7 1 1783.33 1839.94 88.23 o 7 7 1 116.93 65.76 38.52 o -6 8 1 655.71 542.63 126.40 o -5 8 1 5343.17 5155.89 744.73 o -4 8 1 179.71 158.04 27.97 o -3 8 1 2416.81 2314.97 63.31 o -2 8 1 5573.03 4953.83 559.41 o -1 8 1 9609.85 9726.63 116.99 o 0 8 1 2425.16 2318.50 70.40 o 1 8 1 4800.72 4658.49 91.38 o 2 8 1 800.50 789.24 40.03 o 3 8 1 416.34 326.02 38.48 o 4 8 1 3986.86 3420.95 719.37 o 5 8 1 91.50 70.98 28.83 o 6 8 1 297.24 325.18 42.67 o -6 9 1 6.77 42.53 70.35 o -5 9 1 78.82 49.25 29.95 o -4 9 1 1056.92 910.00 103.47 o -3 9 1 1145.38 1178.75 50.63 o -2 9 1 1535.35 1633.85 56.07 o -1 9 1 1648.37 1629.71 65.16 o 0 9 1 105.27 119.34 31.07 o 1 9 1 497.67 483.59 41.19 o 2 9 1 270.22 290.59 31.54 o 3 9 1 362.16 351.51 33.68 o 4 9 1 1.65 31.60 37.78 o 5 9 1 8.80 42.69 38.23 o 6 9 1 9.51 21.00 98.71 o -5 10 1 1162.38 1198.63 68.22 o -4 10 1 0.41 20.51 34.78 o -3 10 1 145.66 117.66 27.48 o -2 10 1 562.55 597.27 46.94 o -1 10 1 1939.39 1960.72 74.32 o 0 10 1 2431.37 2459.18 98.21 o 1 10 1 1916.42 1939.25 81.16 o 2 10 1 130.35 111.01 32.52 o 3 10 1 35.20 18.77 26.82 o 4 10 1 3358.71 3527.82 104.01 o 5 10 1 31.83 29.90 39.93 o -4 11 1 589.51 575.52 83.22 o -3 11 1 3066.95 3267.93 102.98 o -2 11 1 494.93 415.36 45.28 o -1 11 1 2463.55 2444.96 86.19 o 0 11 1 1321.46 1425.93 68.59 o 1 11 1 1096.59 1041.51 60.33 o 2 11 1 3518.03 3470.50 103.00 o 3 11 1 1089.69 1079.44 63.96 o 4 11 1 0.22 37.28 72.98 o -2 12 1 679.72 722.44 104.48 o -1 12 1 388.65 461.21 70.89 o 0 12 1 8.00 27.33 38.93 o 1 12 1 14.92 30.98 54.60 o 2 12 1 440.28 438.40 86.63 o -9 0 2 250.93 186.60 102.12 o -8 0 2 2642.05 2877.73 277.22 o -7 0 2 1549.16 1408.22 400.07 o -6 0 2 5387.53 4395.96 1304.00 o -5 0 2 22906.67 20863.05 3880.90 o -4 0 2 11614.18 11443.97 201.68 o -3 0 2 1816.38 1861.21 45.16 o -2 0 2 18510.81 20761.81 447.10 o -1 0 2 62220.70 56877.59 817.54 o 0 0 2 3073.23 3153.62 130.21 o 1 0 2 10287.68 10459.92 128.90 o 2 0 2 5153.89 5013.74 1418.02 o 3 0 2 11071.09 10121.83 1913.26 o 4 0 2 10970.10 10686.27 262.92 o 5 0 2 6726.63 6940.49 141.58 o 6 0 2 98.95 77.59 32.44 o 7 0 2 65.37 44.44 34.74 o 8 0 2 2586.16 2333.76 1428.87 o 9 0 2 228.86 98.18 106.06 o -9 1 2 5.47 36.38 53.37 o -8 1 2 1316.83 877.29 281.79 o -7 1 2 842.24 664.80 172.93 o -6 1 2 4074.25 3631.93 655.17 o -5 1 2 1116.37 1103.71 72.91 o -4 1 2 4412.73 4462.68 417.90 o -3 1 2 21549.11 21487.94 1612.64 o -2 1 2 20375.08 20638.91 2562.22 o -1 1 2 406.29 481.14 59.94 o 0 1 2 1904.83 1998.14 134.88 o 1 1 2 3786.86 3455.16 253.67 o 2 1 2 2406.17 2271.07 292.80 o 3 1 2 2135.45 1988.67 135.19 o 4 1 2 803.83 815.44 52.11 o 5 1 2 493.97 484.55 56.56 o 6 1 2 2982.67 2637.64 348.08 o 7 1 2 978.09 947.16 195.59 o 8 1 2 42.80 22.05 30.28 o 9 1 2 1.84 66.15 105.53 o -9 2 2 3.36 70.94 48.85 o -8 2 2 524.25 507.73 62.38 o -7 2 2 36.31 46.47 36.32 o -6 2 2 4.98 1234.97 1012.26 o -5 2 2 427.96 438.16 36.94 o -4 2 2 166.60 225.05 29.59 o -3 2 2 2985.69 3140.01 227.58 o -2 2 2 511.53 513.48 37.48 o -1 2 2 14708.67 13677.19 1371.63 o 0 2 2 16.38 60.40 14.73 o 1 2 2 4882.81 5155.10 120.96 o 2 2 2 8479.89 8117.04 625.01 o 3 2 2 7036.02 6733.14 126.81 o 4 2 2 489.95 507.17 53.59 o 5 2 2 804.64 662.42 137.19 o 6 2 2 9.86 55.46 48.21 o 7 2 2 16.27 170.72 171.52 o 8 2 2 309.45 217.62 56.15 o 9 2 2 15.89 67.20 222.61 o -9 3 2 3.96 55.13 90.83 o -8 3 2 1243.64 1305.30 75.54 o -7 3 2 998.32 1019.38 153.61 o -6 3 2 5715.81 5663.69 124.55 o -5 3 2 151.04 154.40 21.52 o -4 3 2 676.96 574.50 91.53 o -3 3 2 29287.78 27613.68 2481.24 o -2 3 2 9745.98 8873.49 929.99 o -1 3 2 3831.20 3630.59 286.46 o 0 3 2 738.42 671.24 17.66 o 1 3 2 46096.71 45425.38 368.24 o 2 3 2 794.59 840.37 22.93 o 3 3 2 15225.71 14221.31 1099.40 o 4 3 2 911.08 866.84 27.03 o 5 3 2 2232.14 1886.39 405.90 o 6 3 2 4809.55 4515.55 817.83 o 7 3 2 3551.41 2966.44 850.29 o 8 3 2 1.06 11.61 33.98 o 9 3 2 10.96 23.63 50.93 o -8 4 2 588.00 610.45 59.19 o -7 4 2 661.50 631.38 90.41 o -6 4 2 426.49 387.81 43.08 o -5 4 2 4802.71 4614.92 557.49 o -4 4 2 2482.41 2305.17 217.78 o -3 4 2 559.19 443.61 89.85 o -2 4 2 2.39 11.20 15.24 o -1 4 2 5546.69 5164.29 388.40 o 0 4 2 4.10 16.02 17.15 o 1 4 2 7658.99 7460.92 56.75 o 2 4 2 2160.29 2256.26 279.87 o 3 4 2 2877.19 2690.61 208.25 o 4 4 2 513.61 446.71 26.88 o 5 4 2 5633.31 5840.78 167.85 o 6 4 2 75.74 68.14 28.52 o 7 4 2 54.49 51.45 32.36 o 8 4 2 630.10 573.43 99.09 o -8 5 2 206.79 170.05 39.98 o -7 5 2 133.52 86.63 32.74 o -6 5 2 4.24 36.18 39.11 o -5 5 2 986.48 950.71 140.17 o -4 5 2 884.78 834.63 36.11 o -3 5 2 8495.60 8103.58 879.73 o -2 5 2 1450.40 1498.85 41.69 o -1 5 2 1372.79 1280.79 29.14 o 0 5 2 203.68 183.99 15.56 o 1 5 2 14729.55 15182.88 102.52 o 2 5 2 182.83 148.01 30.32 o 3 5 2 3199.28 3321.00 347.57 o 4 5 2 896.89 943.89 103.29 o 5 5 2 1157.51 1060.50 173.90 o 6 5 2 364.43 353.91 44.50 o 7 5 2 33.82 22.52 32.93 o 8 5 2 78.54 54.42 37.20 o -8 6 2 92.42 60.48 59.28 o -7 6 2 0.63 32.63 37.64 o -6 6 2 2138.02 1699.78 365.27 o -5 6 2 4921.71 4304.56 556.53 o -4 6 2 3827.48 4005.96 93.46 o -3 6 2 2291.18 2145.18 220.35 o -2 6 2 1391.63 1422.96 43.88 o -1 6 2 33637.46 32540.31 2668.30 o 0 6 2 1093.48 1085.21 28.24 o 1 6 2 15249.70 15797.02 193.64 o 2 6 2 4769.46 4777.12 73.98 o 3 6 2 16685.90 15786.00 1625.18 o 4 6 2 1048.77 915.11 130.06 o 5 6 2 4232.77 4379.80 97.78 o 6 6 2 27.98 52.13 69.30 o 7 6 2 299.67 253.82 61.85 o -7 7 2 46.14 78.66 38.23 o -6 7 2 614.19 584.20 46.34 o -5 7 2 37.44 42.01 27.41 o -4 7 2 46.98 47.61 21.30 o -3 7 2 3481.29 3426.48 71.47 o -2 7 2 3906.31 3774.30 370.52 o -1 7 2 1741.47 1637.58 41.94 o 0 7 2 5321.35 5448.21 62.55 o 1 7 2 9200.67 9240.52 107.32 o 2 7 2 655.68 542.64 59.40 o 3 7 2 2420.15 2328.47 220.45 o 4 7 2 1796.94 1758.14 163.41 o 5 7 2 1540.96 1571.09 212.09 o 6 7 2 565.01 529.34 54.17 o 7 7 2 257.12 215.62 45.36 o -6 8 2 64.51 68.47 30.11 o -5 8 2 58.22 76.01 30.34 o -4 8 2 561.93 545.06 61.18 o -3 8 2 59.18 46.87 23.64 o -2 8 2 1511.38 1371.30 158.20 o -1 8 2 1163.71 1218.93 47.23 o 0 8 2 1655.67 1720.28 62.34 o 1 8 2 425.24 404.25 32.24 o 2 8 2 0.46 39.61 37.72 o 3 8 2 264.19 222.16 26.31 o 4 8 2 541.10 558.49 43.82 o 5 8 2 9.99 87.54 65.37 o 6 8 2 17.20 42.22 35.34 o -6 9 2 727.87 608.60 88.04 o -5 9 2 11.72 40.97 28.52 o -4 9 2 214.41 202.70 31.03 o -3 9 2 8062.45 7776.15 838.46 o -2 9 2 818.29 765.11 42.96 o -1 9 2 1995.74 2036.91 71.03 o 0 9 2 1445.58 1348.60 59.81 o 1 9 2 7110.64 7312.41 128.97 o 2 9 2 837.82 849.68 43.19 o 3 9 2 4298.22 4649.48 93.22 o 4 9 2 348.61 294.78 37.95 o 5 9 2 1184.64 1009.65 170.47 o 6 9 2 1204.27 799.25 587.25 o -6 10 2 64.18 57.23 72.45 o -5 10 2 2450.69 2460.82 310.98 o -4 10 2 136.20 112.06 29.81 o -3 10 2 816.16 790.39 45.97 o -2 10 2 283.71 264.05 37.55 o -1 10 2 4893.08 4944.87 114.02 o 0 10 2 5.23 44.64 30.20 o 1 10 2 2783.54 2982.82 89.84 o 2 10 2 657.67 656.94 48.30 o 3 10 2 1600.22 1610.74 61.18 o 4 10 2 371.38 376.47 43.16 o 5 10 2 1166.04 1145.96 184.29 o -4 11 2 549.71 552.47 64.58 o -3 11 2 103.15 97.51 33.06 o -2 11 2 299.34 299.80 39.79 o -1 11 2 9.71 27.83 31.28 o 0 11 2 367.93 386.56 41.79 o 1 11 2 138.61 142.11 33.69 o 2 11 2 0.81 22.62 34.34 o 3 11 2 196.38 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