# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' _23' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1404.14 _exptl_crystal_F_000 3296.00 _reflns_d_resolution_high 0.7964 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 25.0827 _cell_length_b 12.2841 _cell_length_c 21.0088 _cell_angle_alpha 90.000 _cell_angle_beta 113.790 _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 4 0 0 2064.88 2271.30 82.39 o 6 0 0 41129.78 35097.68 596.32 o 8 0 0 175824.84 181557.50 799.74 o 10 0 0 194913.75 194734.73 2021.36 o 12 0 0 113814.09 122763.45 907.33 o 14 0 0 47.99 253.37 68.92 o 16 0 0 17576.71 18520.67 387.77 o 18 0 0 19990.86 20954.32 640.43 o 20 0 0 101.84 391.87 116.82 o 22 0 0 5346.11 6080.50 668.12 o 24 0 0 28651.82 32022.77 1713.22 o 26 0 0 1626.36 1760.86 242.68 o 28 0 0 1114.48 1047.08 232.51 o 1 1 0 432.86 337.61 45.32 o 3 1 0 17.94 22.45 14.33 o 5 1 0 29.98 843.28 102.74 o 7 1 0 204.24 -6.62 34.28 o 9 1 0 1680.34 1367.46 97.88 o 11 1 0 6600.63 6522.06 182.00 o 13 1 0 1522.90 1496.26 95.55 o 15 1 0 1199.31 851.29 69.15 o 17 1 0 1270.30 1106.08 66.46 o 19 1 0 450.94 532.58 93.42 o 21 1 0 1178.48 782.26 118.83 o 23 1 0 116.02 300.35 135.86 o 25 1 0 59.25 86.61 59.39 o 27 1 0 46.38 44.54 41.07 o 0 2 0 17340.36 15510.84 245.76 o 2 2 0 15407.27 14247.56 169.56 o 4 2 0 75382.76 76151.18 545.85 o 6 2 0 46334.80 42600.88 505.48 o 8 2 0 58.04 111.20 49.05 o 10 2 0 91138.48 99777.30 414.13 o 12 2 0 121.36 179.82 41.52 o 14 2 0 20018.50 19903.19 284.55 o 16 2 0 549.24 725.59 69.84 o 18 2 0 3174.52 2675.85 135.12 o 20 2 0 1454.69 1281.16 113.92 o 22 2 0 3660.74 3020.58 245.50 o 24 2 0 4619.19 4294.04 365.74 o 26 2 0 1160.72 799.25 114.29 o 28 2 0 2754.06 2437.30 260.37 o 1 3 0 552.81 817.76 73.80 o 3 3 0 506.07 281.99 31.39 o 5 3 0 8.28 -30.49 22.58 o 7 3 0 562.34 377.51 38.85 o 9 3 0 1144.71 1131.83 71.13 o 11 3 0 1976.92 1742.00 98.57 o 13 3 0 364.86 616.19 69.20 o 15 3 0 263.46 343.09 51.00 o 17 3 0 2461.79 2195.02 103.48 o 19 3 0 2220.20 2122.85 123.44 o 21 3 0 391.82 284.45 100.87 o 23 3 0 1458.85 1305.15 134.68 o 25 3 0 747.78 726.89 162.01 o 27 3 0 5679.16 5037.13 454.70 o 0 4 0 1495015.00 1512346.88 8652.23 o 2 4 0 387242.56 371871.06 2638.04 o 4 4 0 204689.81 187893.67 736.59 o 6 4 0 215234.92 213379.30 795.77 o 8 4 0 65029.98 65893.26 501.19 o 10 4 0 3991.09 3452.41 148.65 o 12 4 0 68295.98 69727.56 475.36 o 14 4 0 59035.32 63052.83 544.07 o 16 4 0 8085.87 7847.94 192.49 o 18 4 0 312.44 419.74 65.00 o 20 4 0 412.01 278.28 75.48 o 22 4 0 803.22 578.49 126.49 o 24 4 0 1640.53 1268.10 160.38 o 26 4 0 13035.75 12934.44 1103.96 o 1 5 0 330.10 258.96 35.98 o 3 5 0 4956.99 4391.73 163.71 o 5 5 0 2263.84 1999.99 92.48 o 7 5 0 3400.79 2966.40 183.27 o 9 5 0 404.00 305.15 39.40 o 11 5 0 4742.66 4080.91 208.33 o 13 5 0 16430.60 16439.46 241.96 o 15 5 0 15883.93 15434.78 327.24 o 17 5 0 8016.29 8354.35 327.74 o 19 5 0 3272.07 2879.41 154.32 o 21 5 0 5470.70 4710.38 366.79 o 23 5 0 4790.41 4380.28 407.23 o 25 5 0 2284.52 1886.97 175.30 o 27 5 0 337.34 336.31 86.07 o 0 6 0 283323.16 305563.75 3544.95 o 2 6 0 1423.11 1180.46 69.85 o 4 6 0 20847.64 21126.21 286.72 o 6 6 0 456.11 416.48 39.79 o 8 6 0 7404.06 6717.77 281.44 o 10 6 0 11.96 167.90 42.98 o 12 6 0 1543.53 1200.54 110.15 o 14 6 0 5795.75 5091.88 167.26 o 16 6 0 4202.00 3705.57 208.78 o 18 6 0 10421.48 9898.31 458.64 o 20 6 0 116.04 155.49 79.53 o 22 6 0 1236.94 806.92 94.04 o 24 6 0 440.12 486.21 136.82 o 26 6 0 2199.86 1361.79 154.77 o 1 7 0 947.12 1106.72 144.38 o 3 7 0 11275.60 11317.60 330.32 o 5 7 0 7293.40 7657.25 285.33 o 7 7 0 2230.49 1902.63 113.23 o 9 7 0 184.41 228.57 66.96 o 11 7 0 4034.19 3754.05 137.60 o 13 7 0 6471.35 6098.48 216.33 o 15 7 0 8292.86 8139.20 278.67 o 17 7 0 3963.86 3173.16 252.77 o 19 7 0 2428.94 1971.46 138.09 o 21 7 0 3045.47 2716.62 241.55 o 23 7 0 6121.15 5759.54 445.77 o 25 7 0 3134.46 2517.26 272.31 o 0 8 0 300294.00 291046.25 27105.91 o 2 8 0 123417.66 131641.94 1525.63 o 4 8 0 14062.62 13063.41 275.87 o 6 8 0 34904.34 37485.76 387.59 o 8 8 0 65673.97 71650.57 714.46 o 10 8 0 53269.50 60072.52 603.78 o 12 8 0 2499.24 2117.13 132.39 o 14 8 0 127.49 186.23 38.55 o 16 8 0 3552.56 3099.17 179.81 o 18 8 0 12194.11 11183.34 637.39 o 20 8 0 2573.65 2100.62 185.55 o 22 8 0 5193.75 4784.48 374.12 o 24 8 0 11235.27 10917.35 849.34 o 1 9 0 1788.79 1288.72 84.64 o 3 9 0 3164.62 2867.28 134.33 o 5 9 0 988.09 760.86 60.74 o 7 9 0 7579.40 7895.33 242.68 o 9 9 0 1579.41 1334.66 149.95 o 11 9 0 8150.42 8629.82 326.25 o 13 9 0 7328.23 7308.24 408.46 o 15 9 0 11929.89 11821.40 607.23 o 17 9 0 14064.33 14675.03 870.64 o 19 9 0 7246.31 7202.18 462.22 o 21 9 0 6318.49 6419.51 401.91 o 23 9 0 3699.18 3432.25 305.35 o 0 10 0 10930.37 11442.31 503.81 o 2 10 0 616.48 508.12 52.74 o 4 10 0 514.22 491.69 83.98 o 6 10 0 2522.11 2226.06 198.26 o 8 10 0 5900.22 5838.07 333.09 o 10 10 0 5298.19 5007.53 315.15 o 12 10 0 3464.56 3135.54 224.56 o 14 10 0 8615.44 8466.42 554.52 o 16 10 0 672.52 558.74 80.94 o 18 10 0 2851.91 2144.55 173.36 o 20 10 0 225.66 439.80 100.49 o 1 11 0 29.20 563.03 136.77 o 3 11 0 2823.75 2365.88 145.43 o 5 11 0 8746.70 8958.33 648.77 o 7 11 0 1988.14 1663.97 143.73 o 9 11 0 2990.13 3685.62 297.72 o 11 11 0 3034.76 3028.57 212.46 o 13 11 0 3034.11 3015.42 275.38 o 15 11 0 4151.39 4240.78 298.52 o 17 11 0 4324.47 4118.36 289.31 o 19 11 0 4496.22 4185.30 342.13 o 0 12 0 12339.21 13891.48 1308.87 o 2 12 0 16033.46 18819.45 814.59 o 4 12 0 19606.44 24305.19 547.36 o 6 12 0 7950.59 9264.75 685.52 o 8 12 0 764.73 535.96 171.53 o 10 12 0 3207.56 3281.49 276.02 o 12 12 0 7146.71 6604.13 505.61 o 14 12 0 4229.27 3784.99 223.17 o 16 12 0 81.84 453.71 63.99 o 18 12 0 1038.94 1057.76 161.67 o 1 13 0 1652.94 1624.58 215.16 o 3 13 0 1325.67 1008.15 171.46 o 5 13 0 3113.23 2911.05 302.63 o 7 13 0 2198.19 2459.64 254.59 o 9 13 0 488.03 578.71 111.80 o 11 13 0 5082.42 5453.11 352.78 o 13 13 0 4761.69 5566.63 661.48 o 15 13 0 7602.51 7530.99 719.28 o 0 14 0 2643.90 3058.77 281.14 o 2 14 0 700.55 859.53 128.19 o 4 14 0 1140.25 1024.83 141.76 o 6 14 0 263.91 323.27 116.01 o 8 14 0 1295.78 1271.34 154.47 o 10 14 0 385.10 474.00 107.15 o 12 14 0 209.57 133.90 170.60 o 1 15 0 603.47 1563.52 171.87 o 3 15 0 543.23 586.34 170.09 o 5 15 0 3082.89 3068.57 462.70 o -29 1 1 2194.43 1898.29 226.96 o -27 1 1 5255.91 4789.91 419.97 o -25 1 1 4078.42 4226.61 425.85 o -23 1 1 8948.49 9377.24 754.22 o -21 1 1 10322.49 10240.33 671.63 o -19 1 1 25270.84 26318.85 320.64 o -17 1 1 24903.63 24831.80 402.11 o -15 1 1 20081.00 20440.11 282.27 o -13 1 1 26277.46 25081.97 341.17 o -11 1 1 10916.05 9335.11 185.58 o -9 1 1 29314.54 27920.01 378.22 o -7 1 1 13900.06 11407.10 140.68 o -5 1 1 5449.56 4811.59 175.23 o -3 1 1 12340.63 10313.01 221.24 o -1 1 1 1022.33 843.97 83.02 o 1 1 1 213.41 268.17 20.38 o 3 1 1 2878.56 2537.33 92.64 o 5 1 1 5464.29 5434.92 156.21 o 7 1 1 9731.89 8569.39 173.99 o 9 1 1 23614.51 22346.83 218.94 o 11 1 1 70589.41 74376.07 304.49 o 13 1 1 52976.06 56004.25 368.36 o 15 1 1 51752.89 56164.90 475.11 o 17 1 1 39664.44 42059.73 396.97 o 19 1 1 33761.93 36605.93 539.11 o 21 1 1 35226.91 41020.75 965.03 o 23 1 1 18029.43 19919.95 1071.34 o 25 1 1 22063.74 23346.67 1408.94 o 27 1 1 4217.13 3012.77 266.12 o -28 2 1 15565.00 15153.44 939.21 o -26 2 1 30084.54 32335.01 1242.73 o -24 2 1 30075.24 34673.51 1713.82 o -22 2 1 27965.02 30967.59 980.97 o -20 2 1 80957.92 91778.44 1213.14 o -18 2 1 102399.38 111711.27 972.45 o -16 2 1 76238.84 81718.52 746.08 o -14 2 1 78249.11 78892.63 831.99 o -12 2 1 29681.67 25796.21 329.34 o -10 2 1 110679.98 114580.91 488.06 o -8 2 1 117949.87 117060.48 579.46 o -6 2 1 31012.26 27164.27 241.20 o -4 2 1 38388.86 35677.92 289.58 o -2 2 1 20191.10 16849.66 164.40 o 0 2 1 2449.19 2270.94 97.69 o 2 2 1 2.56 36.04 25.49 o 4 2 1 7582.26 6811.27 235.81 o 6 2 1 9206.70 8014.67 161.40 o 8 2 1 15256.59 14256.71 146.96 o 10 2 1 75492.31 78668.26 301.01 o 12 2 1 70535.26 73408.98 442.26 o 14 2 1 64434.90 67809.15 460.39 o 16 2 1 40199.13 44134.28 426.60 o 18 2 1 33121.68 36676.04 424.28 o 20 2 1 46122.98 50928.16 972.24 o 22 2 1 14966.75 15636.28 722.09 o 24 2 1 22776.01 24147.29 1400.84 o 26 2 1 3674.82 3506.43 473.27 o 28 2 1 679.67 488.38 269.16 o -27 3 1 1274.45 860.86 131.57 o -25 3 1 1669.05 1572.59 202.98 o -23 3 1 6657.98 5966.69 469.95 o -21 3 1 8695.92 8574.17 553.01 o -19 3 1 18993.11 19965.58 647.72 o -17 3 1 20400.33 20170.24 477.81 o -15 3 1 19696.75 19654.36 309.94 o -13 3 1 29121.63 28268.02 407.39 o -11 3 1 12615.38 10421.38 175.02 o -9 3 1 64350.83 65202.46 280.91 o -7 3 1 49448.16 47961.27 301.52 o -5 3 1 43665.55 40331.71 314.19 o -3 3 1 19887.92 17406.78 164.32 o -1 3 1 69367.66 67602.68 507.65 o 1 3 1 1093.18 1168.91 125.51 o 3 3 1 0.39 4.41 21.13 o 5 3 1 86.77 39.49 37.74 o 7 3 1 140.65 56.67 35.81 o 9 3 1 37349.14 36976.16 412.97 o 11 3 1 37753.79 37956.98 277.62 o 13 3 1 26304.51 27080.29 394.24 o 15 3 1 22391.99 21637.82 329.90 o 17 3 1 16273.40 15932.93 414.22 o 19 3 1 29846.39 30737.58 723.23 o 21 3 1 28127.61 29870.44 1619.30 o 23 3 1 23369.49 24747.38 970.18 o 25 3 1 12199.99 12775.80 795.55 o 27 3 1 6828.08 6081.64 649.79 o -28 4 1 0.63 154.47 65.11 o -26 4 1 909.73 772.83 132.01 o -24 4 1 110.04 287.01 85.91 o -22 4 1 1691.35 1499.28 132.77 o -20 4 1 83.99 221.77 45.72 o -18 4 1 2524.82 2143.95 167.28 o -16 4 1 283.82 434.11 50.03 o -14 4 1 4587.60 4326.54 151.20 o -12 4 1 246.25 364.50 55.37 o -10 4 1 111.29 175.86 45.47 o -8 4 1 150.70 162.42 40.81 o -6 4 1 1994.01 1681.32 123.25 o -4 4 1 11982.33 11500.86 211.23 o -2 4 1 321875.72 329907.50 2915.07 o 0 4 1 28762.21 27305.66 482.56 o 2 4 1 21.22 70.87 30.72 o 4 4 1 2188.78 1770.79 111.50 o 6 4 1 1676.47 1311.53 89.93 o 8 4 1 7537.60 7178.68 182.60 o 10 4 1 18312.43 18392.03 257.39 o 12 4 1 3157.51 3226.21 113.12 o 14 4 1 708.24 498.94 61.73 o 16 4 1 55.99 281.43 53.67 o 18 4 1 216.43 210.39 41.82 o 20 4 1 218.72 265.48 48.06 o 22 4 1 288.11 325.61 82.54 o 24 4 1 691.98 557.87 143.76 o 26 4 1 501.18 253.28 75.91 o -27 5 1 6493.62 5578.15 481.99 o -25 5 1 3448.59 3161.68 252.24 o -23 5 1 6779.85 6858.82 581.22 o -21 5 1 3971.46 4068.49 335.11 o -19 5 1 17186.09 16831.56 723.29 o -17 5 1 19813.60 19845.55 435.78 o -15 5 1 6458.67 6010.74 196.75 o -13 5 1 16651.39 16054.35 278.59 o -11 5 1 1313.86 599.32 74.88 o -9 5 1 2001.48 1485.70 96.80 o -7 5 1 42.59 173.48 45.71 o -5 5 1 1167.74 1301.35 79.68 o -3 5 1 144.05 159.97 39.99 o -1 5 1 14374.30 13931.00 211.40 o 1 5 1 20154.24 20909.07 236.58 o 3 5 1 36230.11 35768.57 419.58 o 5 5 1 43736.45 43440.99 451.77 o 7 5 1 14963.20 13436.50 200.05 o 9 5 1 1134.70 769.92 53.38 o 11 5 1 27562.56 26588.54 373.80 o 13 5 1 60350.85 62957.15 696.78 o 15 5 1 58673.69 62307.36 549.32 o 17 5 1 45006.04 49461.26 640.53 o 19 5 1 19018.42 18026.01 719.56 o 21 5 1 11838.52 11039.05 700.15 o 23 5 1 11723.41 11266.57 893.96 o 25 5 1 11219.27 11183.58 756.37 o -26 6 1 10492.46 10815.80 770.85 o -24 6 1 14140.81 14684.68 1059.76 o -22 6 1 27888.02 29632.43 1185.35 o -20 6 1 31697.46 34040.25 824.14 o -18 6 1 45677.66 48438.45 898.29 o -16 6 1 37503.03 39897.38 488.44 o -14 6 1 37821.11 39884.64 475.43 o -12 6 1 70507.64 74877.34 539.09 o -10 6 1 24676.06 23781.94 305.05 o -8 6 1 13393.92 13151.46 244.79 o -6 6 1 7478.54 6310.02 183.25 o -4 6 1 38087.07 38780.97 504.41 o -2 6 1 449.99 729.43 87.46 o 0 6 1 9110.91 8696.72 304.52 o 2 6 1 10465.54 10785.53 313.05 o 4 6 1 17613.38 17352.02 257.52 o 6 6 1 11655.14 11672.17 289.23 o 8 6 1 29.14 146.80 29.98 o 10 6 1 13768.51 13625.75 205.43 o 12 6 1 36323.31 36169.58 345.90 o 14 6 1 38606.32 39816.54 438.79 o 16 6 1 25099.45 25813.66 692.89 o 18 6 1 20047.33 20827.62 690.38 o 20 6 1 18972.92 19716.56 615.09 o 22 6 1 6679.94 6001.39 385.63 o 24 6 1 11578.00 11246.89 835.60 o 26 6 1 1946.97 1812.22 285.92 o -25 7 1 12.75 175.18 64.17 o -23 7 1 1988.65 1634.58 133.47 o -21 7 1 2648.08 2043.75 184.35 o -19 7 1 8352.50 8098.10 473.49 o -17 7 1 13254.42 12968.01 614.06 o -15 7 1 8269.66 8299.28 287.81 o -13 7 1 18134.02 18254.23 481.97 o -11 7 1 14308.61 14236.56 328.56 o -9 7 1 21789.52 22613.17 392.55 o -7 7 1 34927.13 36507.55 480.12 o -5 7 1 17066.47 17043.86 309.34 o -3 7 1 56803.65 62974.30 939.87 o -1 7 1 164714.69 184572.75 1668.21 o 1 7 1 42.92 367.19 52.67 o 3 7 1 10382.03 11355.87 316.87 o 5 7 1 3339.77 2954.00 114.37 o 7 7 1 233.71 267.96 61.38 o 9 7 1 1397.48 1216.06 73.62 o 11 7 1 481.99 277.25 48.80 o 13 7 1 17410.62 16987.13 483.31 o 15 7 1 11615.08 11230.88 397.49 o 17 7 1 8572.33 8227.75 427.80 o 19 7 1 6270.89 5622.73 329.53 o 21 7 1 4174.32 3482.68 261.39 o 23 7 1 20626.81 20382.48 1143.88 o 25 7 1 3194.54 2820.79 352.07 o -24 8 1 448.93 523.75 104.73 o -22 8 1 3292.90 3135.20 203.62 o -20 8 1 770.73 624.79 81.65 o -18 8 1 2380.45 1682.10 119.99 o -16 8 1 2286.98 1510.89 129.73 o -14 8 1 789.63 651.90 69.86 o -12 8 1 3650.08 2978.19 140.23 o -10 8 1 4213.33 3950.02 174.16 o -8 8 1 20788.05 23349.41 609.98 o -6 8 1 8323.29 8850.10 285.51 o -4 8 1 23890.45 25668.59 516.66 o -2 8 1 45041.25 48764.16 815.56 o 0 8 1 29366.58 31527.23 649.00 o 2 8 1 22764.86 24860.80 586.24 o 4 8 1 18363.86 20834.97 340.77 o 6 8 1 7981.94 7959.19 252.00 o 8 8 1 7937.98 8129.00 248.93 o 10 8 1 4851.82 4642.99 169.88 o 12 8 1 7603.91 7689.93 394.95 o 14 8 1 1186.49 843.86 114.12 o 16 8 1 117.58 150.61 59.12 o 18 8 1 889.36 656.01 106.63 o 20 8 1 145.57 123.92 39.84 o 22 8 1 42.16 499.82 94.02 o 24 8 1 2908.53 2545.90 252.74 o -23 9 1 3681.67 3337.18 386.00 o -21 9 1 1213.68 986.11 166.77 o -19 9 1 3482.64 2816.86 188.57 o -17 9 1 3913.83 2903.34 188.01 o -15 9 1 3204.19 2614.31 172.12 o -13 9 1 3703.98 3540.29 226.47 o -11 9 1 1002.17 856.58 111.45 o -9 9 1 204.57 203.85 51.66 o -7 9 1 62.79 169.03 56.13 o -5 9 1 1095.65 1017.29 71.14 o -3 9 1 4878.15 4652.29 183.89 o -1 9 1 205.42 280.79 65.86 o 1 9 1 16400.93 16728.69 736.57 o 3 9 1 9345.61 9488.93 343.02 o 5 9 1 9407.75 9800.24 287.73 o 7 9 1 9049.26 9515.38 399.70 o 9 9 1 26217.42 29743.01 700.57 o 11 9 1 16378.93 17754.75 499.41 o 13 9 1 9883.07 9395.11 625.57 o 15 9 1 15337.63 16327.81 521.54 o 17 9 1 13486.99 12663.34 679.53 o 19 9 1 13633.48 13322.14 730.33 o 21 9 1 5431.04 4654.31 335.49 o -22 10 1 8518.42 7554.38 698.21 o -20 10 1 10039.02 9286.84 575.60 o -18 10 1 10140.33 9877.55 616.71 o -16 10 1 14072.47 15270.32 809.84 o -14 10 1 6827.35 6405.00 426.52 o -12 10 1 12218.18 12517.70 627.45 o -10 10 1 11782.36 12896.53 701.90 o -8 10 1 5257.96 4882.12 262.35 o -6 10 1 7202.05 7254.83 346.88 o -4 10 1 5208.19 4613.72 215.61 o -2 10 1 19483.27 22545.52 599.78 o 0 10 1 16.41 93.89 38.91 o 2 10 1 985.99 942.23 117.76 o 4 10 1 6298.54 6243.28 288.03 o 6 10 1 780.11 560.05 63.51 o 8 10 1 14.80 219.85 53.96 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