# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_zheng15 _shelx_title ' zheng15 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 325.88 _exptl_crystal_F_000 1068.00 _reflns_d_resolution_high 0.7494 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7825 _cell_length_b 13.8572 _cell_length_c 14.5242 _cell_angle_alpha 85.633 _cell_angle_beta 80.182 _cell_angle_gamma 69.582 _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 0 0 58871.78 67163.13 1262.41 o 4 0 0 58435.30 65794.51 1241.20 o 5 0 0 870.82 906.00 47.01 o 6 0 0 29646.69 34135.23 663.60 o 7 0 0 18060.92 20315.33 412.07 o 8 0 0 2539.84 2826.11 91.01 o 9 0 0 471.02 504.34 45.00 o 10 0 0 2777.94 3055.12 210.55 o 11 0 0 69.22 71.33 48.49 o -10 1 0 10716.03 10335.63 333.74 o -9 1 0 21611.36 22705.08 791.02 o -8 1 0 2584.76 2887.37 122.50 o -7 1 0 2474.17 2523.90 125.78 o -6 1 0 19340.91 21629.55 432.31 o -5 1 0 21289.76 22564.57 444.27 o -4 1 0 5457.19 5648.31 125.35 o -3 1 0 548.50 591.24 26.22 o -2 1 0 1095.77 1154.82 35.17 o -1 1 0 2786.37 3021.61 62.96 o 0 1 0 217.73 299.84 10.52 o 3 1 0 806.91 833.23 30.81 o 4 1 0 13643.04 15262.21 302.30 o 6 1 0 11058.17 12714.17 264.49 o 7 1 0 330.49 471.84 36.66 o 8 1 0 20634.97 23366.25 472.45 o 9 1 0 21529.68 22620.85 531.67 o 10 1 0 2322.62 2246.63 94.51 o 11 1 0 2497.70 2833.00 223.00 o 12 1 0 15211.76 15515.08 685.25 o 13 1 0 6190.66 5789.47 332.34 o -10 2 0 12.67 83.75 59.00 o -9 2 0 136.44 153.57 35.21 o -8 2 0 2211.92 2351.79 93.91 o -7 2 0 71.48 129.21 29.37 o -6 2 0 586.14 702.16 43.75 o -5 2 0 658.23 729.97 54.06 o -4 2 0 27193.02 30004.77 579.27 o -3 2 0 22493.12 25649.33 517.51 o -2 2 0 13068.48 12936.81 253.17 o -1 2 0 72364.29 74018.40 1384.85 o 0 2 0 24010.06 22735.78 538.87 o 4 2 0 31316.54 35504.25 676.71 o 5 2 0 349.66 323.74 24.51 o 8 2 0 2311.00 2609.59 133.60 o 9 2 0 1812.61 2123.35 88.70 o 10 2 0 7388.57 7995.08 221.44 o 11 2 0 6072.82 6129.49 185.10 o 12 2 0 200.56 270.64 88.77 o 13 2 0 69.44 11.91 68.20 o -10 3 0 6223.74 6139.91 447.63 o -9 3 0 8188.82 8573.89 456.84 o -8 3 0 198.66 265.36 45.39 o -7 3 0 18067.37 18251.39 377.33 o -6 3 0 22849.45 24247.99 484.08 o -5 3 0 12272.11 13110.65 271.68 o -4 3 0 323.68 378.72 26.92 o -3 3 0 62019.52 66056.27 1245.61 o -2 3 0 18322.69 18534.28 358.70 o -1 3 0 37.44 61.38 11.79 o 0 3 0 1808.69 1422.81 44.99 o 1 3 0 4140.68 4254.92 87.34 o 2 3 0 76.85 167.77 28.57 o 4 3 0 194.01 168.19 14.55 o 5 3 0 1324.04 1326.98 43.83 o 6 3 0 231.98 211.74 22.77 o 7 3 0 4182.20 4382.38 111.02 o 8 3 0 14332.00 15901.02 383.72 o 9 3 0 14584.01 15270.33 374.73 o 10 3 0 423.32 501.48 50.53 o 11 3 0 3290.38 3448.14 125.25 o 12 3 0 11374.96 11663.37 552.10 o 13 3 0 3108.71 2922.88 229.50 o -11 4 0 7666.89 9257.95 509.88 o -10 4 0 1693.39 1701.73 122.66 o -9 4 0 845.83 790.21 86.02 o -8 4 0 4916.96 4507.82 150.00 o -7 4 0 192.72 264.63 45.02 o -6 4 0 333.13 291.26 33.13 o -5 4 0 169.79 140.84 25.74 o -4 4 0 143.42 219.83 23.42 o -3 4 0 1709.71 1926.43 56.83 o -2 4 0 878.00 915.99 34.69 o -1 4 0 9675.70 9708.60 229.51 o 0 4 0 11265.27 11764.50 229.17 o 1 4 0 304.12 278.56 16.07 o 2 4 0 17026.01 18026.36 345.59 o 3 4 0 58038.14 61525.17 1559.87 o 4 4 0 23553.97 24614.61 550.96 o 5 4 0 4831.67 5434.11 143.47 o 6 4 0 30848.93 35332.30 679.02 o 7 4 0 17555.41 19575.90 458.93 o 8 4 0 1120.78 1253.52 64.30 o 9 4 0 20664.95 22122.92 523.54 o 10 4 0 19200.63 20134.03 485.59 o 11 4 0 1936.51 1917.50 92.22 o 12 4 0 73.08 330.18 98.51 o 13 4 0 2841.24 2736.68 225.17 o -11 5 0 2262.75 2729.10 264.14 o -10 5 0 3211.29 3271.85 171.90 o -9 5 0 1659.10 1970.02 128.56 o -8 5 0 813.83 954.91 90.26 o -7 5 0 17983.26 18493.01 453.47 o -6 5 0 27393.51 28478.75 662.82 o -5 5 0 3077.04 3289.44 111.26 o -4 5 0 18385.31 18907.51 378.91 o -3 5 0 37575.89 36956.40 708.50 o -2 5 0 24505.49 23689.57 458.44 o -1 5 0 3485.28 3337.50 114.06 o 0 5 0 44209.29 44855.85 991.83 o 1 5 0 26147.43 25845.99 492.66 o 2 5 0 7338.67 6732.29 138.75 o 5 5 0 7584.59 8499.16 211.12 o 6 5 0 2776.42 2854.83 148.54 o 7 5 0 135.52 227.94 42.24 o 8 5 0 227.01 283.65 38.66 o 9 5 0 255.03 217.91 39.86 o 10 5 0 205.86 220.64 41.63 o 11 5 0 5719.98 5672.59 177.10 o 12 5 0 1683.78 1582.30 165.09 o 13 5 0 36.36 -47.63 60.62 o -11 6 0 1557.71 1371.59 211.10 o -10 6 0 2328.08 2246.29 244.66 o -9 6 0 7849.02 7897.59 297.44 o -8 6 0 6067.60 5818.10 342.09 o -7 6 0 493.96 489.47 54.29 o -6 6 0 7168.73 6653.47 216.85 o -5 6 0 2747.98 2800.62 103.78 o -4 6 0 487.88 561.76 56.92 o -3 6 0 31.62 78.77 27.15 o -2 6 0 549.93 591.43 40.31 o -1 6 0 2971.22 3047.55 93.31 o 0 6 0 4181.17 4381.62 96.59 o 1 6 0 12450.19 12676.99 265.42 o 2 6 0 34204.84 33347.82 634.75 o 3 6 0 24087.02 23243.95 448.09 o 4 6 0 1967.01 1966.19 66.72 o 5 6 0 33577.20 37078.81 826.10 o 6 6 0 62536.27 67030.23 1474.56 o 7 6 0 5668.67 5944.28 166.04 o 8 6 0 10734.50 11692.67 295.60 o 9 6 0 37189.98 39963.04 909.79 o 10 6 0 21459.63 22582.63 541.40 o 11 6 0 9.97 106.52 65.17 o 12 6 0 14955.99 15025.53 1077.68 o 13 6 0 10601.22 10775.68 539.11 o -10 7 0 221.76 244.66 140.73 o -9 7 0 4.07 -56.07 56.07 o -8 7 0 1232.89 1214.06 106.29 o -7 7 0 2664.66 2779.08 144.84 o -6 7 0 4932.98 4887.29 217.81 o -5 7 0 714.99 722.33 57.25 o -4 7 0 17302.41 17024.51 411.84 o -3 7 0 25630.71 23243.62 1303.30 o -2 7 0 6827.66 6827.02 182.45 o -1 7 0 3601.09 3451.75 106.33 o 0 7 0 33883.24 32435.41 731.26 o 1 7 0 28818.46 29118.24 558.16 o 2 7 0 354.66 301.07 21.36 o 3 7 0 24132.16 24803.59 479.56 o 4 7 0 41739.11 43335.46 824.38 o 5 7 0 11583.37 11867.07 286.04 o 6 7 0 2596.67 2878.94 95.09 o 7 7 0 14072.78 14139.37 518.69 o 8 7 0 865.00 866.21 73.53 o 9 7 0 668.20 546.30 51.59 o 10 7 0 8.30 105.39 42.78 o 11 7 0 376.65 394.46 50.23 o 12 7 0 228.49 182.78 79.31 o 13 7 0 16.75 130.96 49.01 o -9 8 0 6398.48 6273.88 547.77 o -8 8 0 1077.05 1206.66 111.74 o -7 8 0 1276.62 1109.91 101.88 o -6 8 0 8643.37 8292.49 236.62 o -5 8 0 3909.93 3859.67 133.59 o -4 8 0 561.70 584.93 53.36 o -3 8 0 3957.64 4134.12 191.34 o -2 8 0 2806.90 2634.27 95.50 o -1 8 0 851.71 795.37 50.28 o 1 8 0 424.61 440.45 23.92 o 2 8 0 8141.37 8017.51 169.26 o 3 8 0 1892.07 1844.53 59.38 o 4 8 0 2512.66 2654.55 71.77 o 5 8 0 17600.56 17466.73 408.09 o 6 8 0 12037.93 11159.32 275.83 o 7 8 0 135.32 266.49 53.03 o 8 8 0 23413.98 23242.38 546.45 o 9 8 0 19131.75 19393.01 470.04 o 10 8 0 3546.02 3465.22 126.33 o 11 8 0 2572.20 2615.67 154.17 o 12 8 0 16151.56 15938.14 411.40 o 13 8 0 13699.17 14092.60 1104.20 o -9 9 0 400.60 559.68 108.25 o -8 9 0 115.81 131.32 70.81 o -7 9 0 105.77 67.46 62.60 o -6 9 0 36.72 117.68 66.58 o -5 9 0 1510.76 1462.20 128.01 o -4 9 0 6500.64 6158.38 184.63 o -3 9 0 6734.80 6441.28 195.48 o -2 9 0 667.42 680.84 53.67 o -1 9 0 14356.80 13213.66 327.75 o 0 9 0 13793.25 12911.91 317.63 o 1 9 0 2530.51 2684.57 92.71 o 2 9 0 9586.44 9463.31 198.86 o 3 9 0 33288.84 34890.62 672.08 o 4 9 0 9760.15 9587.54 202.68 o 5 9 0 498.31 538.97 41.62 o 6 9 0 11092.13 11430.52 284.14 o 7 9 0 8976.57 9112.41 238.76 o 8 9 0 3331.33 2959.21 156.27 o 9 9 0 413.68 468.01 49.36 o 10 9 0 353.32 446.98 50.23 o 11 9 0 108.21 184.82 42.19 o 12 9 0 29.45 53.41 57.84 o 13 9 0 43.91 53.03 50.88 o -8 10 0 1574.04 1583.46 132.97 o -7 10 0 2633.97 2662.63 158.05 o -6 10 0 9907.44 10303.98 381.60 o -5 10 0 7189.25 6955.44 209.27 o -4 10 0 110.78 121.99 41.56 o -3 10 0 17121.23 15989.64 400.54 o -2 10 0 19900.85 18878.47 486.35 o -1 10 0 1287.15 1277.34 70.57 o 0 10 0 1425.09 1344.11 84.36 o 1 10 0 7972.33 7866.10 241.71 o 2 10 0 3805.23 3312.21 109.28 o 3 10 0 1210.49 1189.14 60.39 o 4 10 0 53.06 106.52 54.19 o 5 10 0 762.78 767.44 48.15 o 6 10 0 229.53 308.77 38.49 o 7 10 0 74.83 68.71 31.79 o 8 10 0 1065.96 1084.99 67.81 o 9 10 0 4270.53 4077.66 138.25 o 10 10 0 84.90 100.15 37.24 o 11 10 0 4618.05 4554.13 231.39 o 12 10 0 10476.00 10103.75 286.73 o 13 10 0 7799.78 7231.17 468.74 o -7 11 0 882.12 1103.66 115.89 o -6 11 0 297.35 340.32 89.31 o -5 11 0 763.89 768.10 89.97 o -4 11 0 125.76 231.24 49.42 o -3 11 0 25.54 33.24 39.54 o -2 11 0 627.94 693.98 60.92 o -1 11 0 3297.76 3176.58 117.21 o 0 11 0 3626.82 3599.33 135.52 o 1 11 0 492.81 449.03 49.79 o 2 11 0 7111.38 6814.25 190.14 o 3 11 0 16762.87 16427.51 395.37 o 4 11 0 5649.66 5818.09 202.85 o 5 11 0 4219.03 4152.56 126.10 o 6 11 0 22638.63 22718.61 530.43 o 7 11 0 23562.98 23206.87 781.62 o 8 11 0 918.33 933.40 63.04 o 9 11 0 3472.41 3416.63 123.49 o 10 11 0 9819.84 9273.25 258.47 o 11 11 0 3498.34 3399.24 132.04 o 12 11 0 83.97 130.26 43.65 o 13 11 0 3315.37 3349.21 178.62 o -6 12 0 13743.09 14519.13 487.74 o -5 12 0 645.68 593.07 112.04 o -4 12 0 4853.70 4863.55 224.09 o -3 12 0 21853.79 21732.84 535.72 o -2 12 0 13770.42 13578.63 403.35 o -1 12 0 986.31 1077.97 73.76 o 0 12 0 16225.57 15309.68 384.58 o 1 12 0 14611.77 13534.71 343.05 o 2 12 0 4403.10 4155.78 136.64 o 3 12 0 2010.19 1884.18 101.80 o 4 12 0 4769.43 4604.41 179.70 o 5 12 0 699.95 806.39 96.35 o 6 12 0 450.50 497.19 47.39 o 7 12 0 185.35 222.98 39.26 o 8 12 0 47.43 101.04 35.20 o 9 12 0 302.62 318.10 48.69 o 10 12 0 23.51 -3.77 34.89 o 11 12 0 5774.42 5308.12 176.25 o 12 12 0 5340.01 4922.74 171.55 o 13 12 0 61.88 -61.71 61.71 o -5 13 0 1152.58 979.22 109.91 o -4 13 0 25.68 -28.44 54.44 o -3 13 0 125.64 151.65 47.41 o -2 13 0 17.56 4.62 40.44 o -1 13 0 1285.13 1356.11 83.60 o 0 13 0 3005.47 3127.04 121.71 o 1 13 0 23.94 13.89 52.02 o 2 13 0 7496.29 7237.45 208.08 o 3 13 0 5143.24 5058.69 301.49 o 4 13 0 3.21 -28.05 34.82 o 5 13 0 12450.12 12297.58 387.71 o 6 13 0 25594.97 24886.44 725.67 o 7 13 0 6187.59 6005.87 220.45 o 8 13 0 1338.36 1314.48 86.05 o 9 13 0 15013.80 14430.44 369.38 o 10 13 0 19581.75 18297.73 457.69 o 11 13 0 851.20 691.62 156.43 o 12 13 0 6829.38 6572.11 212.11 o -4 14 0 3879.03 4073.10 340.46 o -3 14 0 4204.45 4297.77 201.27 o -2 14 0 327.32 509.39 62.85 o -1 14 0 3319.93 3144.36 176.68 o 0 14 0 13667.58 13542.35 356.60 o 1 14 0 13531.25 13213.43 387.55 o 2 14 0 50.90 23.82 42.10 o 3 14 0 3646.70 3568.04 156.87 o 4 14 0 6847.50 6595.43 353.45 o 5 14 0 1021.11 1207.69 89.40 o 6 14 0 1018.59 1094.02 87.26 o 7 14 0 2708.22 2780.21 136.25 o 8 14 0 249.87 312.23 60.85 o 9 14 0 2.60 15.37 43.31 o 10 14 0 344.16 500.20 58.60 o 11 14 0 169.69 143.98 42.91 o 12 14 0 208.00 261.46 65.53 o -3 15 0 696.17 760.66 94.22 o -2 15 0 464.44 683.01 95.45 o -1 15 0 9.23 43.61 42.15 o 0 15 0 78.85 21.24 43.10 o 1 15 0 8.49 97.13 47.62 o 2 15 0 1324.41 1322.18 160.22 o 3 15 0 146.85 167.96 53.77 o 4 15 0 1730.38 1882.88 114.55 o 5 15 0 3203.51 3306.40 153.86 o 6 15 0 5098.47 5352.15 212.00 o 7 15 0 410.59 526.02 70.37 o 8 15 0 6450.17 6177.04 235.77 o 9 15 0 11603.49 11158.98 495.81 o 10 15 0 3306.36 3265.45 157.68 o 11 15 0 288.38 297.16 67.66 o -2 16 0 345.56 584.58 150.47 o -1 16 0 5201.73 5643.37 193.71 o 0 16 0 6998.87 6893.11 274.42 o 1 16 0 3623.13 3367.75 245.20 o 2 16 0 897.44 1053.15 167.25 o 3 16 0 14744.37 15352.75 618.13 o 4 16 0 8522.77 9132.38 319.50 o 5 16 0 186.10 256.83 60.25 o 6 16 0 3451.97 3388.86 161.83 o 7 16 0 10166.12 10399.83 355.89 o 8 16 0 964.16 1105.01 96.83 o 9 16 0 901.15 840.13 87.87 o 10 16 0 2211.14 2482.28 200.27 o 0 17 0 21.83 152.64 80.11 o 1 17 0 1332.72 1381.52 148.31 o 2 17 0 1529.81 1452.52 178.62 o 3 17 0 143.99 371.57 66.39 o 4 17 0 291.89 122.31 58.38 o 5 17 0 97.17 174.99 57.33 o 6 17 0 21.82 -28.29 60.08 o 7 17 0 883.60 945.08 95.41 o 8 17 0 2573.37 2846.61 154.48 o 9 17 0 2246.65 1882.55 178.62 o 3 18 0 11073.41 12292.33 601.90 o 4 18 0 4550.15 5466.87 335.59 o -4 -18 1 1023.30 1146.42 161.30 o -3 -18 1 1.12 -42.22 71.45 o -9 -17 1 1132.00 1130.18 137.48 o -8 -17 1 1446.23 1509.07 161.30 o -7 -17 1 6966.52 6993.91 271.18 o -6 -17 1 3942.11 4045.12 185.78 o -5 -17 1 21.27 50.29 89.31 o -4 -17 1 9869.50 10537.03 364.17 o -3 -17 1 12457.31 13154.58 1097.16 o -2 -17 1 1103.12 1191.10 122.33 o -1 -17 1 1131.93 1214.95 197.56 o 0 -17 1 5072.21 6187.84 355.08 o -10 -16 1 1876.64 2057.92 180.79 o -9 -16 1 8098.99 8092.70 296.19 o -8 -16 1 3255.35 3649.71 172.99 o -7 -16 1 35.84 38.26 127.74 o -6 -16 1 427.59 441.60 72.31 o -5 -16 1 574.57 733.03 122.87 o -4 -16 1 9.27 83.06 49.60 o -3 -16 1 63.46 149.56 52.10 o -2 -16 1 364.96 486.79 71.75 o -1 -16 1 84.61 191.57 56.63 o 0 -16 1 87.53 244.66 83.36 o 1 -16 1 887.49 1031.06 104.27 o 2 -16 1 2770.47 2865.50 269.55 o -11 -15 1 635.24 540.19 103.92 o -10 -15 1 206.25 323.98 108.25 o -9 -15 1 8.83 15.88 46.62 o -8 -15 1 1303.05 1376.50 102.60 o -7 -15 1 5510.74 5684.34 221.97 o -6 -15 1 500.27 543.06 72.33 o -5 -15 1 3118.82 3553.35 161.13 o -4 -15 1 8145.79 7732.71 276.29 o -3 -15 1 7169.00 6862.78 252.79 o -2 -15 1 2.40 -20.66 41.33 o -1 -15 1 8992.92 9628.22 631.67 o 0 -15 1 10398.33 10869.96 302.76 o 1 -15 1 2104.39 2186.43 109.93 o 2 -15 1 357.99 371.70 72.11 o 3 -15 1 5526.38 5877.10 249.12 o -12 -14 1 5182.12 5102.05 330.18 o -11 -14 1 516.59 662.28 108.25 o -10 -14 1 14057.76 13426.36 354.77 o -9 -14 1 17399.82 17359.57 536.18 o -8 -14 1 4235.34 4355.38 180.61 o -7 -14 1 5238.87 5219.69 203.95 o -6 -14 1 19455.22 19581.60 637.08 o -5 -14 1 7615.29 7613.84 370.77 o -4 -14 1 747.91 756.50 116.92 o -3 -14 1 6962.51 6677.03 298.78 o -2 -14 1 4234.34 4159.16 307.44 o -1 -14 1 35.06 86.45 51.96 o 0 -14 1 931.10 1026.79 77.75 o 2 -14 1 220.92 268.46 48.57 o 3 -14 1 1.69 26.18 56.67 o 4 -14 1 72.80 115.37 60.82 o -12 -13 1 563.59 515.33 84.53 o -11 -13 1 285.77 344.30 52.70 o -10 -13 1 11.77 18.31 36.83 o -9 -13 1 105.63 77.62 38.62 o -8 -13 1 446.87 503.66 52.88 o -7 -13 1 853.18 841.04 81.73 o -6 -13 1 31.30 60.63 40.90 o -5 -13 1 7656.07 7135.62 286.33 o -4 -13 1 7652.56 7393.17 255.66 o -3 -13 1 1029.25 1046.85 80.73 o -2 -13 1 3657.15 3745.76 252.39 o -1 -13 1 20276.30 18957.43 464.97 o 0 -13 1 14954.56 13937.14 359.26 o 1 -13 1 51.39 37.02 38.94 o 2 -13 1 5609.22 5679.07 183.37 o 3 -13 1 9618.98 9710.80 343.96 o 4 -13 1 2663.18 2727.95 155.02 o 5 -13 1 1325.26 1451.40 124.05 o -12 -12 1 744.82 763.26 93.63 o -11 -12 1 4542.14 4312.73 153.61 o -10 -12 1 20474.21 19396.57 626.54 o -9 -12 1 12097.86 11657.49 343.04 o -8 -12 1 250.24 248.60 42.45 o -7 -12 1 14742.46 14808.31 366.01 o -6 -12 1 25429.76 25444.48 590.43 o -5 -12 1 5949.95 5773.24 206.68 o -4 -12 1 10535.37 10607.45 337.19 o -3 -12 1 14253.28 13657.70 418.33 o -2 -12 1 4446.85 4169.85 135.75 o -1 -12 1 197.90 141.44 39.33 o 0 -12 1 5828.00 5667.27 173.06 o 1 -12 1 5477.13 5415.60 208.30 o 2 -12 1 40.38 90.15 41.87 o 3 -12 1 6.46 114.61 44.53 o 4 -12 1 237.68 193.78 69.82 o 5 -12 1 513.18 393.00 81.07 o 6 -12 1 336.62 308.88 167.25 o -13 -11 1 2968.63 2505.02 199.19 o -12 -11 1 6876.80 6761.43 287.42 o -11 -11 1 2252.21 2191.37 103.19 o -10 -11 1 928.30 834.33 64.42 o -9 -11 1 2874.92 2666.89 107.51 o -8 -11 1 52.63 86.63 34.50 o -7 -11 1 142.14 146.82 35.73 o -6 -11 1 499.59 503.57 45.60 o -5 -11 1 669.17 693.66 56.20 o -4 -11 1 7531.41 6777.54 228.84 o -3 -11 1 120.90 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