# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_grnm _shelx_title ' GRNM in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 407.77 _exptl_crystal_F_000 1152.00 _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 2 0 0 77618.20 75070.93 1087.62 o 4 0 0 126.52 681.93 367.87 o 6 0 0 537.14 680.65 28.28 o 8 0 0 437.26 418.81 28.46 o 10 0 0 42081.00 41342.36 752.50 o 12 0 0 25780.43 25997.15 714.58 o 14 0 0 14478.89 14776.22 449.24 o 16 0 0 3815.59 3323.87 167.62 o 1 1 0 16875.99 16486.96 386.06 o 3 1 0 11455.45 11205.59 227.01 o 5 1 0 61.32 57.63 11.71 o 7 1 0 2284.86 2351.45 55.08 o 9 1 0 8049.05 8362.42 173.44 o 11 1 0 1369.49 1482.43 101.49 o 13 1 0 641.10 776.06 66.69 o 15 1 0 3069.87 3207.33 165.58 o 17 1 0 416.79 420.36 183.91 o 0 2 0 118767.72 116003.27 2054.50 o 2 2 0 72195.20 66334.82 1174.89 o 4 2 0 218.17 271.77 78.62 o 6 2 0 164.05 536.41 200.49 o 8 2 0 5147.96 4808.43 74.10 o 10 2 0 26240.29 25875.20 426.19 o 12 2 0 20162.54 20445.57 941.58 o 14 2 0 6532.85 6641.98 213.43 o 16 2 0 5948.56 5973.06 314.20 o 1 3 0 79.25 97.54 10.95 o 3 3 0 26338.00 25905.36 752.84 o 5 3 0 33519.35 32212.75 659.47 o 7 3 0 9279.87 8541.09 207.86 o 9 3 0 16438.00 16098.25 202.21 o 11 3 0 3496.40 3794.77 143.87 o 13 3 0 558.16 527.78 75.33 o 15 3 0 6544.97 6296.46 171.88 o 17 3 0 7290.97 7462.41 292.14 o 0 4 0 12820.87 12555.31 665.04 o 2 4 0 18867.60 18331.89 626.68 o 4 4 0 295.43 317.88 17.94 o 6 4 0 11182.80 11679.93 166.83 o 8 4 0 3882.33 4232.41 65.72 o 10 4 0 656.20 686.38 75.02 o 12 4 0 1564.97 1642.12 78.66 o 14 4 0 3716.47 3873.19 159.14 o 16 4 0 1829.94 1990.30 102.45 o 1 5 0 19859.80 19136.63 627.48 o 3 5 0 49362.52 45912.63 938.07 o 5 5 0 50186.27 47457.55 1238.43 o 7 5 0 45136.50 43939.52 1410.26 o 9 5 0 3197.98 2961.48 66.57 o 11 5 0 4468.04 4799.03 127.33 o 13 5 0 374.67 515.47 60.58 o 15 5 0 5161.97 4961.49 144.12 o 17 5 0 12713.35 12519.13 409.88 o 0 6 0 4793.24 4832.63 111.63 o 2 6 0 8511.44 8334.22 259.18 o 4 6 0 9.46 73.64 50.79 o 6 6 0 1411.80 1385.01 35.62 o 8 6 0 3958.50 4113.62 94.89 o 10 6 0 502.24 508.06 68.93 o 12 6 0 2222.94 2101.33 68.68 o 14 6 0 1675.16 1674.40 88.53 o 16 6 0 168.63 498.28 192.73 o 1 7 0 5292.56 5249.41 83.07 o 3 7 0 42044.41 39339.19 1117.12 o 5 7 0 32940.53 31640.65 581.53 o 7 7 0 5073.29 5068.10 208.25 o 9 7 0 7999.01 7918.37 166.03 o 11 7 0 815.43 918.72 44.51 o 13 7 0 1410.72 1352.63 172.37 o 15 7 0 2653.36 2565.94 313.52 o 0 8 0 24794.16 23107.10 424.66 o 2 8 0 50998.11 51472.71 872.24 o 4 8 0 4124.34 4209.07 594.34 o 6 8 0 172.33 71.65 43.59 o 8 8 0 575.67 559.67 41.38 o 10 8 0 7886.84 7847.34 337.93 o 12 8 0 22477.89 21794.55 452.41 o 14 8 0 10436.37 10572.86 350.85 o 16 8 0 2480.02 2407.06 152.01 o 1 9 0 1425.85 1466.83 104.02 o 3 9 0 36.12 32.96 30.94 o 5 9 0 103.92 37.91 22.29 o 7 9 0 457.37 521.27 48.95 o 9 9 0 387.32 366.44 38.26 o 11 9 0 1046.53 993.72 108.33 o 13 9 0 2.65 78.04 77.36 o 15 9 0 865.75 800.09 119.44 o 0 10 0 87729.23 88386.39 1582.32 o 2 10 0 13494.21 15549.98 2195.78 o 4 10 0 11740.45 11656.03 240.11 o 6 10 0 0.00 189.80 110.72 o 8 10 0 4701.54 4497.02 174.94 o 10 10 0 23121.20 22501.86 361.14 o 12 10 0 16388.18 16148.97 275.42 o 14 10 0 12390.16 12431.59 402.42 o 1 11 0 11096.95 12038.86 166.71 o 3 11 0 7580.79 7725.55 114.80 o 5 11 0 3076.00 3077.96 316.76 o 7 11 0 7120.24 7275.36 178.66 o 9 11 0 6754.92 6577.44 245.95 o 11 11 0 84.83 147.68 43.83 o 13 11 0 315.76 183.91 86.86 o 15 11 0 1193.03 1146.18 114.69 o 0 12 0 34454.14 35785.32 1416.95 o 2 12 0 31211.57 31705.68 414.30 o 4 12 0 7304.75 7802.32 547.25 o 6 12 0 939.68 1105.72 57.84 o 8 12 0 4224.94 4224.73 148.79 o 10 12 0 8319.33 7684.90 310.68 o 12 12 0 7758.98 7797.40 338.96 o 14 12 0 4131.19 3952.95 198.16 o 1 13 0 5747.92 6397.56 120.09 o 3 13 0 22248.46 22223.55 348.25 o 5 13 0 14131.25 13924.84 303.18 o 7 13 0 16668.03 16717.04 360.06 o 9 13 0 26716.24 25746.95 408.35 o 11 13 0 1726.11 2000.74 186.96 o 13 13 0 843.50 893.74 109.94 o 0 14 0 461.76 349.49 59.72 o 2 14 0 3288.30 3263.94 100.77 o 4 14 0 22.28 56.62 71.93 o 6 14 0 207.28 186.40 71.39 o 8 14 0 6918.08 6510.87 228.04 o 10 14 0 1079.97 919.80 76.56 o 12 14 0 86.28 152.05 118.76 o 14 14 0 170.17 498.11 107.22 o 1 15 0 2057.07 2186.00 272.46 o 3 15 0 9875.25 10600.69 231.81 o 5 15 0 11922.45 12333.84 276.08 o 7 15 0 34232.14 33528.32 521.06 o 9 15 0 10423.51 10546.67 241.12 o 11 15 0 1012.74 1038.12 72.43 o 13 15 0 1293.10 1564.21 126.22 o 0 16 0 1205.90 1362.66 97.72 o 2 16 0 3244.30 3352.56 108.20 o 4 16 0 1252.63 1440.19 136.06 o 6 16 0 0.36 57.00 67.18 o 8 16 0 2245.31 2278.94 74.67 o 10 16 0 346.21 577.63 162.53 o 12 16 0 1638.05 1617.85 212.75 o 1 17 0 910.56 808.67 60.32 o 3 17 0 5253.11 5297.44 143.93 o 5 17 0 10215.04 10340.54 261.27 o 7 17 0 10024.50 9972.07 231.07 o 9 17 0 5788.26 5360.40 220.55 o 11 17 0 5.93 171.69 84.15 o 0 18 0 4193.86 4782.90 196.80 o 2 18 0 15420.83 15198.72 360.01 o 4 18 0 4721.80 4716.16 137.64 o 6 18 0 0.58 134.12 49.07 o 8 18 0 3901.13 3847.98 129.62 o 10 18 0 5168.09 4855.51 217.16 o 1 19 0 1094.44 1126.29 76.61 o 3 19 0 792.71 833.25 78.72 o 5 19 0 696.28 748.98 67.71 o 7 19 0 289.81 213.09 82.11 o 9 19 0 107.46 -54.97 85.51 o 0 20 0 17911.36 18507.25 546.97 o 2 20 0 6237.44 6057.22 191.71 o 4 20 0 4278.72 4278.15 139.91 o 6 20 0 91.95 141.85 109.94 o 8 20 0 1067.89 1380.31 137.08 o 1 21 0 1328.69 1272.18 83.97 o 3 21 0 1716.59 1755.44 92.07 o 5 21 0 1857.78 2004.29 111.63 o 7 21 0 1920.76 1902.73 98.15 o 0 22 0 1526.63 1606.97 130.97 o 2 22 0 2118.04 2087.00 246.34 o 4 22 0 2714.87 2341.04 111.98 o 1 23 0 289.33 143.56 145.90 o 3 23 0 3827.12 3726.29 187.30 o -17 1 1 311.57 476.80 118.42 o -15 1 1 4423.33 4419.35 133.14 o -13 1 1 6873.52 7043.51 241.93 o -11 1 1 34751.34 34693.26 673.60 o -9 1 1 24702.11 25249.70 476.07 o -7 1 1 12284.48 11978.38 444.07 o -5 1 1 3930.25 4161.53 54.87 o -3 1 1 21792.15 21507.22 320.10 o -1 1 1 156139.22 143563.41 2860.14 o 1 1 1 92204.46 88282.55 1280.86 o 3 1 1 10252.40 9257.58 218.48 o 5 1 1 947.71 776.75 43.25 o 7 1 1 945.42 1164.57 27.51 o 9 1 1 11818.81 12179.74 223.62 o 11 1 1 28637.95 29098.59 391.66 o 13 1 1 15779.17 16667.71 349.32 o 15 1 1 3148.76 3075.88 232.77 o -18 2 1 3137.39 3254.73 182.55 o -16 2 1 8124.47 8383.09 209.22 o -14 2 1 2907.31 2667.02 101.93 o -12 2 1 13.84 884.24 96.36 o -10 2 1 4398.77 4624.77 181.33 o -8 2 1 6964.78 6754.02 107.25 o -6 2 1 24829.90 23886.03 700.81 o -4 2 1 28926.77 27626.84 350.13 o -2 2 1 15433.05 15719.97 215.01 o 0 2 1 2470.28 2447.32 62.33 o 2 2 1 7777.39 7869.29 197.16 o 4 2 1 14887.73 13352.62 247.88 o 6 2 1 3498.91 3534.80 69.33 o 8 2 1 22725.69 21797.17 731.62 o 10 2 1 7633.00 8118.58 137.03 o 12 2 1 4098.94 4469.94 293.50 o 14 2 1 3077.06 2991.15 113.01 o 16 2 1 2494.12 2450.60 114.66 o -17 3 1 375.49 468.25 97.72 o -15 3 1 2011.90 2102.96 94.24 o -13 3 1 5776.47 5803.07 121.00 o -11 3 1 518.29 467.52 58.46 o -9 3 1 14928.92 14827.51 247.80 o -7 3 1 27.50 66.50 41.40 o -5 3 1 2477.53 2622.42 95.05 o -3 3 1 67633.48 65440.23 1433.02 o -1 3 1 8613.47 8181.03 174.74 o 1 3 1 8057.40 8062.09 266.52 o 3 3 1 4323.64 4527.18 124.40 o 5 3 1 12576.50 11985.19 408.80 o 7 3 1 59.71 75.24 15.91 o 9 3 1 6752.52 6859.80 204.98 o 11 3 1 12656.87 13179.34 289.93 o 13 3 1 5207.26 5499.19 222.25 o 15 3 1 3911.19 4160.44 137.60 o -18 4 1 10117.22 8980.82 321.66 o -16 4 1 15375.71 15462.19 334.84 o -14 4 1 5997.26 6287.20 236.16 o -12 4 1 308.41 172.43 37.89 o -10 4 1 26.50 302.66 65.83 o -8 4 1 7065.60 6884.42 91.62 o -6 4 1 110656.59 105307.44 1247.05 o -4 4 1 136128.16 129990.72 2391.54 o -2 4 1 596.90 863.63 106.54 o 0 4 1 224.64 290.79 25.96 o 2 4 1 127.46 163.83 38.32 o 4 4 1 14988.77 13977.65 466.80 o 6 4 1 80672.61 75512.68 2048.64 o 8 4 1 39373.74 37600.61 1273.52 o 10 4 1 22378.76 22081.26 545.09 o 12 4 1 1857.65 1924.31 67.97 o 14 4 1 941.96 1191.04 84.87 o 16 4 1 6285.53 5961.65 262.29 o -17 5 1 0.93 44.10 59.73 o -15 5 1 40.03 -53.61 71.93 o -13 5 1 9.21 100.26 38.38 o -11 5 1 112.99 89.52 28.87 o -9 5 1 0.36 73.19 43.78 o -7 5 1 4733.72 4827.79 79.18 o -5 5 1 825.83 1098.97 25.58 o -3 5 1 4713.47 4974.23 199.72 o -1 5 1 12192.66 11410.47 300.04 o 1 5 1 2015.93 2311.28 152.25 o 3 5 1 403.47 330.20 25.11 o 5 5 1 480.30 561.66 29.48 o 7 5 1 216.30 308.78 68.41 o 9 5 1 153.85 170.65 25.42 o 11 5 1 208.44 250.58 36.49 o 13 5 1 37.39 179.58 46.78 o 15 5 1 13.13 256.52 102.47 o -16 6 1 11520.57 11512.74 380.70 o -14 6 1 12114.15 11895.35 275.86 o -12 6 1 1046.80 965.23 52.11 o -10 6 1 506.43 477.74 103.04 o -8 6 1 12214.50 11599.07 145.75 o -6 6 1 80804.29 75815.56 859.57 o -4 6 1 147077.09 139417.80 2881.20 o -2 6 1 27268.31 25434.46 847.20 o 0 6 1 10311.95 9757.97 285.96 o 2 6 1 204.11 81.01 26.37 o 4 6 1 21306.44 19963.93 437.38 o 6 6 1 57890.96 54478.36 2123.75 o 8 6 1 11038.01 11405.08 313.09 o 10 6 1 12671.02 12392.87 400.86 o 12 6 1 1200.13 1308.97 98.99 o 14 6 1 769.56 1175.37 367.81 o 16 6 1 6547.48 6495.73 255.16 o -17 7 1 214.90 160.15 82.79 o -15 7 1 3398.95 3303.51 172.37 o -13 7 1 17899.37 17594.53 501.44 o -11 7 1 4718.38 5370.09 485.01 o -9 7 1 11570.32 11582.58 148.29 o -7 7 1 4708.97 4640.35 92.30 o -5 7 1 6318.46 6771.01 210.13 o -3 7 1 27113.71 27135.35 851.43 o -1 7 1 8347.86 7799.90 124.20 o 1 7 1 14323.28 12953.62 201.09 o 3 7 1 21169.01 21424.40 620.03 o 5 7 1 14757.27 14839.25 391.22 o 7 7 1 103.00 51.67 64.47 o 9 7 1 931.99 845.99 60.58 o 11 7 1 4915.48 5103.89 138.04 o 13 7 1 5872.51 6043.58 176.78 o 15 7 1 4770.11 5035.20 154.89 o -16 8 1 2747.32 3143.36 179.83 o -14 8 1 3967.46 4002.46 328.79 o -12 8 1 2942.05 2902.38 239.55 o -10 8 1 304.52 271.98 72.54 o -8 8 1 5024.79 5395.93 128.28 o -6 8 1 22759.78 22646.12 430.39 o -4 8 1 15845.26 16420.57 396.11 o -2 8 1 15459.07 15226.28 436.81 o 0 8 1 277.61 274.73 52.40 o 2 8 1 347.02 418.99 52.08 o 4 8 1 17108.22 16483.65 529.27 o 6 8 1 5333.89 5289.52 104.32 o 8 8 1 18613.03 18931.96 624.91 o 10 8 1 5375.58 5131.99 150.76 o 12 8 1 1459.26 1602.70 65.84 o 14 8 1 1698.11 1875.70 135.72 o -15 9 1 7281.02 7234.74 280.27 o -13 9 1 16383.92 16078.13 385.79 o -11 9 1 15880.41 15442.91 258.80 o -9 9 1 10666.83 10571.03 213.82 o -7 9 1 10318.64 10226.04 222.54 o -5 9 1 2604.75 2794.04 75.03 o -3 9 1 18384.79 17618.91 399.37 o -1 9 1 37826.27 36315.39 1110.78 o 1 9 1 33985.50 32617.21 809.11 o 3 9 1 33367.01 30797.74 1218.52 o 5 9 1 11866.91 11541.15 230.95 o 7 9 1 926.27 1025.38 84.14 o 9 9 1 5748.77 5961.87 121.12 o 11 9 1 16302.89 16400.69 339.92 o 13 9 1 20087.71 19678.55 578.18 o 15 9 1 7303.87 8601.48 314.88 o -16 10 1 41.74 392.92 107.90 o -14 10 1 617.08 609.47 67.05 o -12 10 1 433.29 408.92 145.56 o -10 10 1 41.39 303.33 79.06 o -8 10 1 7.03 102.44 43.12 o -6 10 1 120.34 239.17 103.23 o -4 10 1 157.46 208.74 32.03 o -2 10 1 537.06 613.47 39.50 o 0 10 1 1510.22 2729.54 891.97 o 2 10 1 9890.78 10058.17 193.61 o 4 10 1 174.08 260.17 35.16 o 6 10 1 104.93 55.17 31.21 o 8 10 1 239.44 211.25 75.61 o 10 10 1 22.56 93.38 108.92 o 12 10 1 594.57 492.59 63.07 o 14 10 1 225.81 447.21 95.69 o -15 11 1 4224.76 4766.61 228.02 o -13 11 1 8456.58 7862.38 462.82 o -11 11 1 21471.21 20775.37 513.40 o -9 11 1 10711.11 10788.65 278.32 o -7 11 1 12865.54 12706.71 460.46 o -5 11 1 1279.39 1199.31 74.25 o -3 11 1 12136.09 12058.16 396.11 o -1 11 1 35179.26 33803.75 1139.42 o 1 11 1 25959.93 24341.51 644.85 o 3 11 1 34122.05 31929.76 541.56 o 5 11 1 3549.23 3617.59 206.53 o 7 11 1 818.81 828.63 124.29 o 9 11 1 4010.34 4237.29 268.24 o 11 11 1 9218.30 9477.77 263.30 o 13 11 1 14242.47 14688.67 458.07 o -14 12 1 340.18 247.59 145.22 o -12 12 1 334.41 373.50 192.80 o -10 12 1 2955.95 2683.91 102.21 o -8 12 1 7290.08 7322.50 225.32 o -6 12 1 7757.36 7767.30 201.97 o -4 12 1 10116.75 10021.57 354.36 o -2 12 1 19737.79 20333.15 317.96 o 0 12 1 976.31 981.22 43.60 o 2 12 1 6154.13 6547.52 263.19 o 4 12 1 12827.69 12813.25 405.70 o 6 12 1 2954.20 3166.23 81.71 o 8 12 1 15667.02 15421.92 325.42 o 10 12 1 2346.66 2602.54 181.53 o 12 12 1 50.77 129.40 69.56 o 14 12 1 1379.44 1368.77 121.47 o -15 13 1 75.81 402.65 254.48 o -13 13 1 3401.44 3446.44 127.88 o -11 13 1 1889.59 1886.44 73.17 o -9 13 1 10031.44 9623.09 401.89 o -7 13 1 2102.01 2031.80 92.27 o -5 13 1 73.78 43.23 29.83 o -3 13 1 7508.23 7806.53 141.57 o -1 13 1 2354.02 2701.49 69.04 o 1 13 1 13162.19 13115.66 250.17 o 3 13 1 6050.74 6176.97 264.51 o 5 13 1 583.95 795.90 58.73 o 7 13 1 3315.17 3571.93 140.51 o 9 13 1 2014.72 2071.24 90.51 o 11 13 1 1409.21 1572.19 87.29 o 13 13 1 1527.40 1717.58 141.83 o -14 14 1 4126.67 4038.90 333.54 o -12 14 1 1.05 187.08 47.84 o -10 14 1 2749.06 2564.58 83.94 o -8 14 1 16511.04 15117.73 508.36 o -6 14 1 15832.07 15439.35 525.47 o -4 14 1 13681.73 14244.58 357.43 o -2 14 1 13362.32 13390.67 438.31 o 0 14 1 3628.68 3897.94 87.47 o 2 14 1 5354.21 5601.30 141.75 o 4 14 1 9926.23 11025.27 240.94 o 6 14 1 17533.26 17393.43 313.39 o 8 14 1 18285.13 17753.30 386.44 o 10 14 1 6459.87 6505.35 172.48 o 12 14 1 209.54 96.82 81.43 o -13 15 1 912.32 843.02 180.85 o -11 15 1 229.91 37.11 92.08 o -9 15 1 0.55 21.42 58.15 o -7 15 1 1418.26 1480.77 140.75 o -5 15 1 38.97 130.00 44.02 o -3 15 1 85.97 580.93 355.26 o -1 15 1 655.42 823.93 73.97 o 1 15 1 1063.29 1174.30 67.41 o 3 15 1 760.19 1033.11 79.74 o 5 15 1 324.20 435.69 56.33 o 7 15 1 89.77 212.54 45.24 o 9 15 1 30.67 276.59 43.13 o 11 15 1 38.20 175.41 63.45 o 13 15 1 20.46 205.23 134.71 o -12 16 1 255.33 427.68 144.21 o -10 16 1 1265.04 1163.27 85.43 o -8 16 1 8699.63 8609.60 439.07 o -6 16 1 13028.65 12857.79 222.88 o -4 16 1 15166.21 15614.26 437.71 o -2 16 1 3670.95 3713.12 149.64 o 0 16 1 799.88 942.27 64.44 o 2 16 1 2247.53 2505.50 91.08 o 4 16 1 7506.80 7339.58 178.97 o 6 16 1 24533.33 23986.06 475.50 o 8 16 1 10157.29 10396.54 241.85 o 10 16 1 7132.10 7375.89 278.23 o 12 16 1 75.50 379.63 74.65 o -13 17 1 6403.01 7175.70 289.77 o -11 17 1 1448.10 1632.88 310.47 o -9 17 1 5616.04 5886.17 332.18 o -7 17 1 4484.97 4527.13 133.62 o -5 17 1 848.87 899.51 86.18 o -3 17 1 15879.16 16193.86 720.01 o -1 17 1 8062.57 8528.07 239.89 o 1 17 1 9345.35 10402.58 258.89 o 3 17 1 13101.38 13098.92 468.59 o 5 17 1 5799.38 5696.51 160.49 o 7 17 1 1195.94 1188.63 71.74 o 9 17 1 1424.04 1450.88 122.15 o 11 17 1 2181.11 2565.85 166.94 o -12 18 1 1365.00 1626.65 127.58 o -10 18 1 182.26 320.31 98.40 o -8 18 1 2437.12 2682.57 151.33 o -6 18 1 4454.90 4671.82 298.25 o -4 18 1 1303.10 1222.94 71.88 o -2 18 1 6173.25 6699.43 238.19 o 0 18 1 1647.94 1959.86 113.67 o 2 18 1 907.85 944.28 66.32 o 4 18 1 6884.38 6778.84 309.11 o 6 18 1 1198.88 1342.42 302.66 o 8 18 1 1347.27 1442.61 83.48 o 10 18 1 97.93 -57.68 80.08 o -11 19 1 11812.47 11474.06 394.96 o -9 19 1 8174.38 7867.89 287.73 o -7 19 1 4080.44 3765.65 128.49 o -5 19 1 3.20 156.18 52.59 o -3 19 1 2346.58 2499.30 169.99 o -1 19 1 10819.51 11244.85 255.04 o 1 19 1 22239.23 22781.50 459.30 o 3 19 1 18809.03 18830.88 391.21 o 5 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