# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' SIR2014 run in space group I 41/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 645.29 _exptl_crystal_F_000 2480.00 _reflns_d_resolution_high 0.7201 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' _cell_length_a 14.6912 _cell_length_b 14.6912 _cell_length_c 20.0747 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 -2 4 0 159597.78 164260.34 2471.94 o 2 4 0 52005.54 53184.82 3118.19 o 4 4 0 18024.72 16261.93 556.96 o -4 6 0 44084.82 39604.77 742.82 o -2 6 0 11797.40 12063.08 673.55 o 0 6 0 151071.38 140978.03 1744.13 o 2 6 0 261629.44 259978.58 3719.98 o 4 6 0 366492.13 337256.03 9256.31 o 6 6 0 173710.69 162226.64 1002.06 o -6 8 0 29013.28 28695.43 734.59 o -4 8 0 53504.87 55163.46 884.28 o -2 8 0 172565.61 179251.91 2166.77 o 0 8 0 277519.41 277087.28 2000.67 o 2 8 0 113163.73 106407.69 1050.72 o 4 8 0 11405.58 11353.83 421.75 o 6 8 0 84187.51 84058.38 743.31 o 8 8 0 30689.03 27458.14 663.86 o -8 10 0 262.63 507.29 488.45 o -6 10 0 13710.30 14976.78 730.47 o -4 10 0 4750.15 4531.06 744.39 o -2 10 0 47188.79 52097.87 919.00 o 0 10 0 96184.04 101463.27 1609.84 o 2 10 0 11093.83 11091.00 605.16 o 4 10 0 29627.14 28921.94 533.01 o 6 10 0 12476.36 13947.86 463.90 o 8 10 0 67149.66 67157.41 708.60 o 10 10 0 905.12 857.59 474.37 o -10 12 0 474.67 335.54 630.21 o -8 12 0 40304.64 38654.29 704.02 o -6 12 0 41572.23 44111.26 873.88 o -4 12 0 3731.80 3570.68 680.19 o -2 12 0 2238.32 3404.84 694.39 o 0 12 0 42844.68 45604.46 939.60 o 2 12 0 19834.17 20626.72 687.72 o 4 12 0 2224.08 2486.33 480.45 o 6 12 0 56153.38 54674.42 1191.57 o 8 12 0 81719.55 78342.49 918.74 o 10 12 0 12420.86 12889.57 577.13 o 12 12 0 312.11 -723.91 724.20 o -12 14 0 6600.74 8718.69 1393.54 o -10 14 0 5595.87 5236.58 738.00 o -8 14 0 46809.00 45774.52 804.78 o -6 14 0 83647.84 85366.89 1293.31 o -4 14 0 1170.27 1157.58 661.13 o -2 14 0 188.67 585.91 605.49 o 0 14 0 75635.60 77192.33 1277.06 o 2 14 0 108430.92 108945.73 2284.89 o 4 14 0 18281.67 18563.17 913.07 o 6 14 0 6651.28 6722.09 544.46 o 8 14 0 43274.37 42496.65 1032.35 o 10 14 0 13802.36 13893.82 873.44 o 12 14 0 3073.75 2006.91 1025.45 o 14 14 0 4853.85 3697.91 1131.78 o -12 16 0 11872.14 13331.71 1095.68 o -10 16 0 1483.09 1176.62 915.76 o -8 16 0 4170.62 4398.73 710.57 o -6 16 0 22419.52 23711.32 750.08 o -4 16 0 3003.40 3825.05 845.49 o -2 16 0 145.96 -781.96 781.96 o 0 16 0 25012.38 27099.13 832.66 o 2 16 0 38603.42 39305.15 1009.83 o 4 16 0 3729.06 3417.11 931.43 o 6 16 0 422.54 701.19 772.31 o 8 16 0 1478.56 1342.49 676.68 o 10 16 0 6371.23 6131.33 771.03 o 12 16 0 3888.61 3046.42 1059.91 o -8 18 0 563.83 14.59 611.42 o -6 18 0 9187.36 9532.54 727.52 o -4 18 0 11063.94 10998.70 803.85 o -2 18 0 1152.43 1342.51 889.30 o 0 18 0 1198.98 2755.52 715.07 o 2 18 0 6514.62 6578.95 745.57 o 4 18 0 1595.14 -857.78 857.78 o 6 18 0 978.17 2085.21 822.97 o 8 18 0 1547.53 67.40 1027.54 o -4 20 0 11900.55 12970.92 899.46 o -2 20 0 3604.67 4127.00 798.88 o 0 20 0 1848.85 2258.60 795.25 o 2 20 0 2057.22 3535.31 897.92 o 4 20 0 5247.39 5807.24 2556.41 o 2 3 1 81759.81 96115.61 3867.75 o -3 4 1 77219.03 80571.01 864.82 o 3 4 1 67471.01 63065.36 1590.88 o -4 5 1 62184.92 63468.34 636.21 o -2 5 1 1885.45 2619.08 452.47 o 0 5 1 152489.92 154725.70 1532.71 o 2 5 1 12843.66 12734.88 1045.72 o 4 5 1 106708.23 100172.04 1008.85 o -5 6 1 4232.46 4714.87 376.45 o -3 6 1 25346.49 23290.98 508.46 o -1 6 1 81161.95 88243.13 849.48 o 1 6 1 19324.45 18428.85 595.47 o 3 6 1 20325.42 17791.78 557.63 o 5 6 1 3881.41 4848.20 314.00 o -6 7 1 65457.74 61974.63 585.61 o -4 7 1 33858.96 33388.68 598.63 o -2 7 1 2739.33 2250.69 468.16 o 0 7 1 100152.61 102065.66 1102.05 o 2 7 1 19564.13 16777.88 445.41 o 4 7 1 71313.94 71806.89 524.47 o 6 7 1 756.96 716.87 280.30 o -7 8 1 56137.73 55694.02 476.89 o -5 8 1 59760.81 60420.59 667.50 o -3 8 1 260.98 201.99 486.07 o -1 8 1 3308.58 3058.43 550.57 o 1 8 1 10601.41 10115.62 436.10 o 3 8 1 17.99 72.10 257.54 o 5 8 1 7955.07 6712.25 300.11 o 7 8 1 21057.70 20709.78 400.22 o -8 9 1 7311.35 6618.57 398.32 o -6 9 1 49504.15 47255.16 681.79 o -4 9 1 7980.37 8891.62 518.58 o -2 9 1 73573.72 73051.78 745.39 o 0 9 1 8880.69 8925.98 513.56 o 2 9 1 15802.45 14921.79 438.18 o 4 9 1 6507.13 6182.34 304.61 o 6 9 1 6029.27 5627.78 302.15 o 8 9 1 1400.06 1743.67 333.22 o -9 10 1 18.16 0.69 364.98 o -7 10 1 6179.45 6128.65 415.64 o -5 10 1 6092.38 6553.70 506.25 o -3 10 1 47533.79 49016.63 638.18 o -1 10 1 33221.75 33715.46 626.15 o 1 10 1 2346.15 2016.30 490.67 o 3 10 1 4435.91 3800.29 338.10 o 5 10 1 6599.28 6397.30 308.55 o 7 10 1 10402.94 10090.36 325.48 o 9 10 1 15076.55 14116.72 398.30 o -10 11 1 12381.36 11650.50 420.81 o -8 11 1 1142.91 980.77 355.27 o -6 11 1 9789.98 10208.59 539.36 o -4 11 1 1151.65 691.96 476.06 o -2 11 1 38002.32 36073.08 626.51 o 0 11 1 6.08 -232.62 478.64 o 2 11 1 14598.60 14065.86 454.48 o 4 11 1 170.10 280.73 296.69 o 6 11 1 4690.79 4682.85 294.83 o 8 11 1 2199.66 2087.98 289.03 o 10 11 1 344.37 379.93 356.42 o -11 12 1 1766.51 1925.44 470.68 o -9 12 1 2495.79 2722.76 406.10 o -7 12 1 10168.47 9782.27 459.03 o -5 12 1 988.61 1375.70 477.35 o -3 12 1 5718.72 5822.08 500.34 o -1 12 1 16.52 -38.49 453.09 o 1 12 1 7639.83 8062.36 508.91 o 3 12 1 254.95 704.18 412.43 o 5 12 1 707.63 543.23 318.04 o 7 12 1 4605.24 3985.01 297.73 o 9 12 1 229.54 -177.31 342.05 o 11 12 1 2081.49 2607.12 442.71 o -12 13 1 4505.90 4695.63 575.14 o -10 13 1 1135.46 1110.23 486.68 o -8 13 1 6533.85 6294.64 412.80 o -6 13 1 3651.26 3527.40 465.42 o -4 13 1 1926.31 1850.79 500.70 o -2 13 1 304.82 279.33 452.35 o 0 13 1 500.15 759.54 565.95 o 2 13 1 42.38 539.75 519.56 o 4 13 1 299.40 366.84 414.30 o 6 13 1 1216.00 1013.09 323.98 o 8 13 1 338.60 593.66 329.86 o 10 13 1 275.51 235.15 393.67 o 12 13 1 807.10 1082.45 509.33 o -13 14 1 2799.62 2255.73 682.15 o -11 14 1 170.40 -186.38 531.88 o -9 14 1 452.05 292.81 425.28 o -7 14 1 11.25 328.42 412.75 o -5 14 1 2736.22 2925.49 489.43 o -3 14 1 14939.29 16168.39 497.57 o -1 14 1 12368.50 13277.53 536.46 o 1 14 1 809.44 1072.74 476.67 o 3 14 1 26.78 318.24 499.73 o 5 14 1 460.86 844.84 448.43 o 7 14 1 5765.17 5435.58 395.27 o 9 14 1 3416.24 2876.27 490.66 o 11 14 1 2783.73 2380.23 488.47 o 13 14 1 1276.15 1069.77 673.18 o -12 15 1 1030.30 1787.74 808.04 o -10 15 1 107.13 -564.75 579.81 o -8 15 1 167.67 83.71 390.92 o -6 15 1 474.37 511.11 476.47 o -4 15 1 1150.79 508.14 510.97 o -2 15 1 677.94 -25.14 475.60 o 0 15 1 848.32 645.24 475.69 o 2 15 1 1504.25 1160.82 519.02 o 4 15 1 3288.78 3430.97 616.37 o 6 15 1 6172.97 5217.09 442.60 o 8 15 1 2525.01 2638.77 485.17 o 10 15 1 2573.25 2128.19 544.50 o 12 15 1 384.23 443.46 618.05 o -11 16 1 431.61 -784.50 784.50 o -9 16 1 0.38 416.20 398.83 o -7 16 1 1226.43 984.63 454.57 o -5 16 1 1562.01 1417.47 482.21 o -3 16 1 174.77 472.39 438.32 o -1 16 1 375.19 283.41 517.75 o 1 16 1 865.16 1720.44 534.71 o 3 16 1 2936.42 3945.06 628.70 o 5 16 1 0.10 71.89 592.97 o 7 16 1 2091.32 2343.29 489.51 o 9 16 1 4.38 -215.37 473.54 o 11 16 1 2443.25 2977.50 614.11 o -10 17 1 19.55 -623.87 623.87 o -8 17 1 484.63 746.82 416.05 o -6 17 1 194.67 -115.29 455.20 o -4 17 1 2670.54 2550.50 523.98 o -2 17 1 632.42 1127.90 529.72 o 0 17 1 3205.14 3813.80 507.21 o 2 17 1 293.18 367.33 543.33 o 4 17 1 5899.10 7402.54 705.08 o 6 17 1 393.50 1515.97 543.16 o 8 17 1 3148.27 3061.65 610.13 o 10 17 1 544.03 778.10 630.01 o -9 18 1 39.59 -270.37 612.92 o -7 18 1 486.39 491.55 445.13 o -5 18 1 612.79 377.03 508.74 o -3 18 1 4763.33 4751.51 578.30 o -1 18 1 842.81 1328.57 551.07 o 1 18 1 1.38 238.30 532.97 o 3 18 1 112.44 28.87 653.57 o 5 18 1 70.26 -225.71 821.03 o 7 18 1 14.99 724.48 628.84 o 9 18 1 197.79 69.63 582.45 o -6 19 1 985.95 930.94 526.46 o -4 19 1 2327.38 1857.60 565.84 o -2 19 1 1892.77 1261.22 619.12 o 0 19 1 4357.65 4240.96 529.74 o 2 19 1 2060.75 2444.35 536.57 o 4 19 1 2335.68 1531.81 707.41 o 6 19 1 870.73 1544.60 721.04 o -3 20 1 314.60 -180.46 729.73 o -1 20 1 207.41 215.06 606.71 o 1 20 1 2777.18 3525.79 603.56 o 3 20 1 700.90 -498.00 848.26 o 1 1 2 416399.53 407669.00 8866.28 o 2 2 2 54996.95 64175.59 3473.70 o 3 3 2 1565.79 1452.58 1335.36 o -2 4 2 3470.16 3150.31 494.92 o 2 4 2 198333.38 210132.66 14327.39 o 4 4 2 7.76 58.25 362.37 o -3 5 2 6711.84 7872.70 436.35 o -1 5 2 5961.66 5588.74 475.63 o 1 5 2 110904.32 105396.40 1071.25 o 3 5 2 119783.94 120637.77 1609.88 o 5 5 2 115513.52 119043.81 1081.19 o -4 6 2 4850.35 5238.64 411.88 o -2 6 2 415.89 736.51 437.10 o 0 6 2 707.54 1084.31 480.49 o 2 6 2 45551.43 45291.67 776.78 o 4 6 2 44789.86 42723.25 650.57 o 6 6 2 6214.07 5930.25 330.07 o -5 7 2 67435.13 65685.91 631.39 o -3 7 2 79028.00 80878.91 767.66 o -1 7 2 91186.59 93784.64 780.18 o 1 7 2 154549.55 154379.11 1618.69 o 3 7 2 149524.47 145429.64 1260.49 o 5 7 2 126181.69 122269.07 725.13 o 7 7 2 52703.76 52841.97 510.77 o -6 8 2 736.51 1163.02 401.87 o -4 8 2 461.79 882.19 471.53 o -2 8 2 13617.64 14177.93 530.74 o 0 8 2 28355.41 26825.43 654.87 o 2 8 2 40640.31 39072.71 527.73 o 4 8 2 6930.62 6444.68 317.37 o 6 8 2 24648.38 23457.21 380.57 o 8 8 2 4160.95 4394.36 381.43 o -7 9 2 9688.23 10068.85 400.19 o -5 9 2 19591.63 18511.91 503.20 o -3 9 2 38683.90 39033.04 608.24 o -1 9 2 146120.77 145223.97 890.09 o 1 9 2 41289.49 41031.53 650.97 o 3 9 2 543.69 230.12 324.57 o 5 9 2 12917.58 12563.34 342.36 o 7 9 2 36635.59 35578.80 440.54 o 9 9 2 9189.24 9292.41 427.29 o -8 10 2 18643.62 18637.46 407.32 o -6 10 2 3702.81 2885.55 407.63 o -4 10 2 13588.39 14276.87 508.46 o -2 10 2 1456.58 1222.45 502.50 o 0 10 2 30684.43 30170.71 637.30 o 2 10 2 3698.99 2895.42 419.63 o 4 10 2 902.33 1118.65 316.12 o 6 10 2 33667.66 32833.16 390.94 o 8 10 2 17105.27 17284.22 386.90 o 10 10 2 3391.12 3176.05 403.13 o -9 11 2 7074.59 7184.49 428.93 o -7 11 2 21418.88 20881.11 510.94 o -5 11 2 10904.65 11153.11 474.70 o -3 11 2 14296.19 14368.24 550.14 o -1 11 2 39213.49 40517.16 717.54 o 1 11 2 20832.92 18695.82 558.38 o 3 11 2 1321.38 1157.98 372.37 o 5 11 2 2652.93 3022.42 322.28 o 7 11 2 69161.63 69563.38 469.65 o 9 11 2 23499.66 23559.20 485.33 o 11 11 2 328.75 581.47 413.81 o -10 12 2 1584.39 1170.96 440.73 o -8 12 2 2318.92 2185.94 390.00 o -6 12 2 1394.26 1098.12 451.30 o -4 12 2 18975.68 20085.13 649.07 o -2 12 2 2.07 -72.91 531.08 o 0 12 2 52614.76 53442.92 703.55 o 2 12 2 9764.71 8670.86 457.80 o 4 12 2 23150.15 22666.26 420.05 o 6 12 2 2271.76 2430.87 292.20 o 8 12 2 3667.75 3268.00 330.07 o 10 12 2 452.15 938.53 390.54 o 12 12 2 1561.63 2223.28 429.31 o -11 13 2 2956.93 2664.93 459.85 o -9 13 2 10134.71 8813.76 438.21 o -7 13 2 67963.25 68786.23 636.97 o -5 13 2 23605.88 23182.54 536.98 o -3 13 2 243.25 545.87 508.86 o -1 13 2 22212.48 23788.29 575.92 o 1 13 2 70489.52 72207.29 788.27 o 3 13 2 14056.39 13575.11 527.61 o 5 13 2 17232.64 18117.84 440.04 o 7 13 2 41683.08 41787.36 451.99 o 9 13 2 27660.66 28242.75 434.51 o 11 13 2 3112.04 3353.15 447.68 o 13 13 2 3792.07 3189.68 694.45 o -12 14 2 491.99 170.36 583.64 o -10 14 2 11429.79 10266.13 538.26 o -8 14 2 255.97 20.57 391.00 o -6 14 2 546.65 1043.90 475.99 o -4 14 2 2870.07 2577.58 530.67 o -2 14 2 13575.82 13890.56 541.40 o 0 14 2 7675.59 8721.98 525.88 o 2 14 2 20.24 499.99 481.03 o 4 14 2 29883.75 31687.21 616.80 o 6 14 2 14261.29 13748.44 444.26 o 8 14 2 1519.08 1958.26 356.82 o 10 14 2 1441.75 1689.20 435.05 o 12 14 2 1766.84 1567.30 454.82 o 14 14 2 2328.91 1516.11 613.76 o -13 15 2 10242.83 8760.01 1029.05 o -11 15 2 5353.88 4325.45 873.64 o -9 15 2 7881.66 7669.96 467.32 o -7 15 2 19793.42 20061.92 494.57 o -5 15 2 20995.60 21817.99 532.29 o -3 15 2 256.88 32.70 461.59 o -1 15 2 8708.69 9483.34 591.25 o 1 15 2 48796.64 49199.39 775.11 o 3 15 2 31599.69 32044.40 724.15 o 5 15 2 2296.96 2435.36 552.18 o 7 15 2 4401.84 3299.99 487.96 o 9 15 2 9325.38 8928.89 486.77 o 11 15 2 5588.19 4595.09 652.82 o 13 15 2 3759.58 2383.99 760.88 o -12 16 2 133.16 705.12 751.22 o -10 16 2 7057.74 6878.19 531.30 o -8 16 2 207.47 584.63 457.83 o -6 16 2 12853.84 12716.87 547.61 o -4 16 2 161.42 -157.95 480.50 o -2 16 2 6601.97 5855.23 485.92 o 0 16 2 989.51 835.46 464.70 o 2 16 2 3911.30 4697.58 497.30 o 4 16 2 95.16 155.69 601.36 o 6 16 2 128.81 -38.47 574.46 o 8 16 2 2676.20 2924.78 502.83 o 10 16 2 945.99 924.65 543.77 o 12 16 2 2.53 -429.07 629.34 o -11 17 2 3238.72 3407.63 778.32 o -9 17 2 66.79 -492.14 492.14 o -7 17 2 3682.33 3389.54 453.63 o -5 17 2 10026.80 10351.74 531.52 o -3 17 2 3849.80 4336.30 472.27 o -1 17 2 2149.66 1783.28 511.43 o 1 17 2 12725.01 12422.73 637.38 o 3 17 2 6265.17 6641.69 707.06 o 5 17 2 642.01 1172.75 673.86 o 7 17 2 1386.40 996.59 576.12 o 9 17 2 2881.14 1866.92 508.85 o 11 17 2 4925.77 3309.49 886.13 o -8 18 2 15.98 -167.52 441.00 o -6 18 2 4164.69 4019.59 525.68 o -4 18 2 1195.81 644.19 520.27 o -2 18 2 2459.94 2074.42 598.48 o 0 18 2 106.06 238.03 546.57 o 2 18 2 3283.37 4176.00 658.49 o 4 18 2 3294.80 2658.87 697.54 o 6 18 2 396.82 397.05 585.32 o 8 18 2 153.39 481.27 638.21 o -7 19 2 2647.57 2445.03 499.00 o -5 19 2 8964.36 9831.79 531.80 o -3 19 2 6974.17 7218.82 845.91 o -1 19 2 3148.44 4132.96 559.93 o 1 19 2 1923.61 2433.81 569.35 o 3 19 2 3894.15 4872.76 678.60 o 5 19 2 5485.02 3893.70 765.50 o 7 19 2 5134.37 4660.00 646.51 o -2 20 2 58.63 -11.20 543.42 o 0 20 2 3.84 -492.75 705.55 o 2 20 2 5.79 -506.41 701.28 o 2 3 3 47925.10 54983.78 2925.44 o -3 4 3 374.51 492.36 431.23 o -1 4 3 124682.26 128711.84 1856.52 o 1 4 3 1389.54 1500.20 1391.19 o 3 4 3 29833.50 31801.07 619.96 o -4 5 3 12642.28 13839.64 481.75 o -2 5 3 10324.58 10131.54 505.70 o 0 5 3 6081.96 7111.72 518.98 o 2 5 3 126.97 664.67 408.47 o 4 5 3 1470.26 1485.71 346.32 o -5 6 3 12956.29 12799.38 447.57 o -3 6 3 142346.45 138427.56 1104.79 o -1 6 3 6250.98 6458.33 491.15 o 1 6 3 28677.68 30308.01 535.51 o 3 6 3 38687.18 37830.37 610.26 o 5 6 3 25732.56 22546.11 532.26 o -6 7 3 10672.86 10033.78 432.21 o -4 7 3 135787.78 135054.00 1001.17 o -2 7 3 80405.50 77221.64 776.08 o 0 7 3 19685.93 21734.30 544.61 o 2 7 3 8255.60 7368.50 389.09 o 4 7 3 72734.32 69727.17 599.90 o 6 7 3 25773.95 27149.22 438.46 o -7 8 3 10187.96 10993.24 427.10 o -5 8 3 14500.85 15263.24 534.11 o -3 8 3 101815.73 104973.68 900.98 o -1 8 3 16.65 316.78 477.02 o 1 8 3 75684.33 77273.78 744.01 o 3 8 3 6907.67 6184.24 373.69 o 5 8 3 58464.62 54625.85 645.86 o 7 8 3 920.23 1035.19 311.72 o -8 9 3 1887.79 2538.07 392.38 o -6 9 3 2653.73 2075.61 385.24 o -4 9 3 4489.04 4745.04 512.21 o -2 9 3 2.48 211.68 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