# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 111202c in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1215.04 _exptl_crystal_F_000 3840.00 _reflns_d_resolution_high 0.8402 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 14.2445 _cell_length_b 14.2445 _cell_length_c 51.5915 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 2 0 65261.09 78800.74 1238.92 o 0 3 0 9863.73 8847.40 283.99 o -2 4 0 69460.16 70462.66 737.78 o -4 5 0 39536.29 45392.58 873.89 o -1 5 0 109435.84 119316.05 3372.01 o -3 6 0 76698.70 73116.84 2044.20 o 0 6 0 88554.94 100313.58 2610.06 o -5 7 0 24314.66 21759.05 600.10 o -2 7 0 81471.82 97760.23 1746.05 o -7 8 0 18530.36 19234.06 597.92 o -4 8 0 50238.25 54877.96 1924.35 o -1 8 0 22252.19 21879.64 620.35 o -6 9 0 12539.40 14043.98 522.64 o -3 9 0 8357.28 8391.03 450.98 o 0 9 0 17555.86 19817.12 676.72 o -8 10 0 39988.52 43271.70 976.85 o -5 10 0 5482.63 6084.54 394.37 o -2 10 0 9575.00 10619.36 503.05 o -10 11 0 4280.09 4597.00 497.59 o -7 11 0 11570.25 15599.83 811.19 o -4 11 0 24360.56 25046.56 1154.77 o -1 11 0 3677.00 3584.01 469.76 o -9 12 0 18849.95 22825.95 1204.21 o -6 12 0 13385.68 15987.26 873.78 o -3 12 0 33368.28 38345.27 1227.91 o 0 12 0 5053.69 5131.53 783.48 o -11 13 0 2391.69 2283.04 641.58 o -8 13 0 4659.91 5227.43 659.49 o -5 13 0 11643.29 12600.46 846.16 o -2 13 0 6632.83 7223.60 814.38 o -13 14 0 4303.59 4210.01 810.42 o -10 14 0 2753.19 3261.72 588.72 o -7 14 0 726.66 683.08 439.40 o -4 14 0 12778.27 16077.79 992.19 o -1 14 0 1333.60 1479.78 637.52 o -12 15 0 1405.72 1487.35 681.70 o -9 15 0 5190.56 3748.63 653.38 o -6 15 0 2730.08 2693.10 588.27 o -3 15 0 432.07 543.62 567.09 o -11 16 0 1902.59 1730.51 703.63 o -8 16 0 1118.64 1105.95 562.61 o -5 16 0 1019.37 854.07 545.50 o -3 2 1 1669.61 1046.59 111.66 o 0 2 1 5912.88 5967.82 249.32 o -5 3 1 9487.63 9671.60 331.57 o -2 3 1 56813.75 48624.48 1553.41 o 1 3 1 36304.63 39194.37 668.40 o -7 4 1 3250.64 2938.96 247.12 o -4 4 1 36148.26 37537.79 645.85 o -1 4 1 274.57 392.58 121.75 o 2 4 1 24021.18 23058.12 575.84 o -9 5 1 10580.52 10245.36 470.75 o -6 5 1 254.59 37.69 116.25 o -3 5 1 26207.43 28891.39 575.78 o 0 5 1 899.59 565.07 128.48 o 3 5 1 5524.42 4735.02 281.22 o -11 6 1 356.58 186.09 268.37 o -8 6 1 365.24 28.24 169.91 o -5 6 1 240.02 301.57 135.20 o -2 6 1 1003.72 899.64 176.38 o 1 6 1 43465.68 47893.95 1267.60 o 4 6 1 1042.82 600.59 216.31 o -13 7 1 1232.06 1170.57 391.87 o -10 7 1 3557.54 2491.56 287.58 o -7 7 1 862.82 466.55 167.17 o -4 7 1 20016.55 18504.10 504.25 o -1 7 1 1201.46 878.50 182.01 o 2 7 1 342.17 309.60 167.86 o 5 7 1 4727.91 4409.01 592.12 o -15 8 1 86.43 -109.72 400.37 o -12 8 1 2182.72 1864.40 360.80 o -9 8 1 18705.42 18665.77 614.00 o -6 8 1 3454.54 2309.59 244.57 o -3 8 1 7943.12 6785.99 409.87 o 0 8 1 98.20 222.57 166.61 o 3 8 1 4967.14 6157.42 968.54 o 6 8 1 2261.57 3488.55 586.70 o -14 9 1 578.94 1300.72 456.30 o -11 9 1 666.80 794.89 314.35 o -8 9 1 406.26 245.29 247.40 o -5 9 1 2005.55 1384.85 267.17 o -2 9 1 643.29 988.73 208.56 o 1 9 1 6328.07 5285.65 442.49 o 4 9 1 0.16 125.07 368.29 o 7 9 1 0.33 -439.44 426.38 o -16 10 1 812.72 953.52 537.18 o -13 10 1 655.68 563.85 335.38 o -10 10 1 821.24 467.64 248.05 o -7 10 1 53.28 -179.88 171.76 o -4 10 1 19499.17 18071.31 659.35 o -1 10 1 273.44 67.51 222.69 o 2 10 1 182.99 289.39 375.09 o 5 10 1 928.26 735.05 488.29 o -15 11 1 208.82 94.53 497.23 o -12 11 1 9.10 158.20 418.79 o -9 11 1 1559.50 504.80 369.23 o -6 11 1 35.68 -114.52 229.03 o -3 11 1 2774.03 1824.47 358.91 o 0 11 1 2131.56 1763.46 414.31 o 3 11 1 2436.69 1917.55 533.90 o -14 12 1 575.19 665.32 492.53 o -11 12 1 1177.04 920.50 508.20 o -8 12 1 515.89 587.97 350.36 o -5 12 1 255.01 203.51 284.46 o -2 12 1 53.24 -11.39 302.72 o 1 12 1 1976.33 2584.25 672.20 o 4 12 1 122.93 -382.99 489.53 o -13 13 1 1318.13 2257.74 700.02 o -10 13 1 590.25 716.80 427.44 o -7 13 1 2145.14 2138.23 513.77 o -4 13 1 10862.53 10972.30 716.18 o -1 13 1 1855.99 1968.45 656.24 o 2 13 1 54.04 -91.90 642.46 o -15 14 1 183.36 499.03 619.22 o -12 14 1 145.66 59.76 503.85 o -9 14 1 2.17 229.55 361.35 o -6 14 1 414.69 398.67 420.21 o -3 14 1 31.92 113.63 370.74 o 0 14 1 189.30 243.02 623.16 o -14 15 1 262.58 555.59 668.37 o -11 15 1 2568.70 2235.44 679.44 o -8 15 1 352.87 231.81 426.57 o -5 15 1 419.92 143.41 381.30 o -2 15 1 515.46 787.11 801.39 o -10 16 1 0.01 54.05 447.66 o -7 16 1 757.60 1596.12 557.95 o -4 16 1 113.30 21.03 537.11 o -2 2 2 30959.23 32294.89 507.04 o 1 2 2 147.63 227.16 79.29 o -4 3 2 142368.91 157946.89 2902.49 o -1 3 2 326.59 906.77 115.57 o 2 3 2 100255.44 103267.68 2383.18 o -6 4 2 67738.06 82466.62 1177.65 o -3 4 2 25717.55 32255.65 593.38 o 0 4 2 2829.97 3528.06 205.61 o 3 4 2 29272.35 26772.85 570.30 o -8 5 2 35189.63 37270.84 825.86 o -5 5 2 50690.21 58932.52 806.68 o -2 5 2 52861.07 58524.38 941.29 o 1 5 2 26516.79 26718.21 561.49 o 4 5 2 23255.06 23691.09 681.64 o -10 6 2 735.13 390.87 212.62 o -7 6 2 74087.28 77125.99 1366.77 o -4 6 2 25170.07 26541.81 558.36 o -1 6 2 78840.37 92411.90 1153.38 o 2 6 2 37106.29 33694.20 1252.34 o 5 6 2 8114.20 7569.84 550.14 o -12 7 2 22878.44 24065.64 965.75 o -9 7 2 11425.10 10814.02 470.14 o -6 7 2 15507.97 15980.31 496.31 o -3 7 2 153923.64 179786.53 2762.12 o 0 7 2 37610.81 39866.31 979.12 o 3 7 2 26891.67 22778.42 917.32 o 6 7 2 2870.97 2545.72 544.19 o -14 8 2 1688.46 2044.80 546.88 o -11 8 2 32223.50 39664.96 1182.61 o -8 8 2 20505.80 18961.13 615.00 o -5 8 2 59198.33 58045.00 1559.80 o -2 8 2 49598.45 55609.38 975.97 o 1 8 2 19556.42 16423.52 689.92 o 4 8 2 20537.13 21401.65 1161.57 o 7 8 2 2709.82 2312.79 573.72 o -16 9 2 331.95 -369.26 446.63 o -13 9 2 6740.80 8283.53 652.00 o -10 9 2 11355.74 11795.24 605.72 o -7 9 2 25284.55 23045.89 781.46 o -4 9 2 10369.48 11127.62 636.89 o -1 9 2 335.77 -3.40 169.82 o 2 9 2 29512.89 30755.26 1317.34 o 5 9 2 375.74 220.97 415.95 o -15 10 2 2054.69 2023.60 537.43 o -12 10 2 6706.57 8620.43 690.68 o -9 10 2 25182.33 26203.51 878.78 o -6 10 2 12349.46 11135.76 566.63 o -3 10 2 6587.85 6239.91 395.18 o 0 10 2 6938.86 7096.13 504.93 o 3 10 2 1604.37 914.25 411.76 o 6 10 2 5783.32 5927.58 788.69 o -14 11 2 5753.10 8086.64 849.90 o -11 11 2 284.51 162.44 352.61 o -8 11 2 24142.95 24237.78 1159.35 o -5 11 2 3929.96 4185.90 406.95 o -2 11 2 50407.91 54023.75 2435.58 o 1 11 2 803.39 957.57 406.39 o 4 11 2 3086.73 2704.53 618.30 o -16 12 2 799.62 1519.13 660.72 o -13 12 2 4624.45 4696.10 804.30 o -10 12 2 5196.15 4736.24 607.43 o -7 12 2 5886.82 6229.58 668.15 o -4 12 2 16636.81 20758.77 945.06 o -1 12 2 1294.47 996.94 445.79 o 2 12 2 3430.94 2909.98 650.65 o -15 13 2 1877.81 1259.67 890.56 o -12 13 2 2954.50 2059.27 604.71 o -9 13 2 3621.61 3170.30 566.54 o -6 13 2 1395.94 1227.06 360.14 o -3 13 2 9877.81 12066.43 748.63 o 0 13 2 2382.48 2453.41 778.84 o -14 14 2 3087.29 4668.99 918.66 o -11 14 2 4901.59 4046.40 721.10 o -8 14 2 1596.09 1124.17 478.78 o -5 14 2 8632.26 10174.87 1242.73 o -2 14 2 635.75 1014.61 527.32 o 1 14 2 5357.49 6146.11 988.43 o -13 15 2 3324.69 4600.39 870.07 o -10 15 2 4407.82 5384.47 736.15 o -7 15 2 1307.75 916.98 471.12 o -4 15 2 1618.09 1803.61 591.28 o -1 15 2 1237.71 1969.45 683.03 o -12 16 2 1542.51 1244.74 639.84 o -9 16 2 4648.65 5604.35 780.67 o -6 16 2 1432.55 2150.11 714.56 o 1 1 3 274.67 173.16 81.61 o -1 2 3 16459.83 15032.59 723.82 o 2 2 3 19043.36 22671.47 1006.79 o -3 3 3 41166.52 39639.72 767.00 o 0 3 3 687.50 672.41 113.17 o 3 3 3 493.84 436.12 131.90 o -5 4 3 6959.88 6471.26 295.56 o -2 4 3 4426.89 3101.15 205.58 o 1 4 3 6498.81 7688.19 266.12 o 4 4 3 1271.53 531.71 167.45 o -7 5 3 1478.03 1591.57 207.90 o -4 5 3 93074.99 94968.29 1686.76 o -1 5 3 1019.07 1171.63 172.80 o 2 5 3 13130.83 10406.40 368.04 o 5 5 3 749.04 470.23 230.01 o -9 6 3 1237.00 1207.84 229.10 o -6 6 3 2971.80 3110.18 235.66 o -3 6 3 43480.70 46991.39 994.79 o 0 6 3 13764.85 13886.13 392.66 o 3 6 3 752.09 281.84 167.29 o 6 6 3 1695.09 1922.52 358.28 o -11 7 3 3356.17 2769.15 379.37 o -8 7 3 13128.49 13610.13 483.18 o -5 7 3 6910.83 6018.59 307.83 o -2 7 3 518.67 105.55 161.34 o 1 7 3 1317.91 1046.41 177.99 o 4 7 3 180.14 -11.95 248.57 o 7 7 3 7128.25 7604.70 786.91 o -13 8 3 3247.27 2549.48 412.12 o -10 8 3 34055.28 32454.60 2412.92 o -7 8 3 2955.32 3453.38 316.36 o -4 8 3 5134.42 4745.10 346.21 o -1 8 3 1434.00 1029.29 204.18 o 2 8 3 601.29 342.20 236.44 o 5 8 3 664.30 1110.49 453.66 o 8 8 3 46.28 -7.58 447.82 o -15 9 3 159.59 -159.73 464.28 o -12 9 3 141.39 38.30 263.71 o -9 9 3 21418.80 19497.20 746.96 o -6 9 3 2481.24 2032.14 288.20 o -3 9 3 19385.45 19068.95 710.41 o 0 9 3 1494.61 1246.57 232.21 o 3 9 3 310.70 397.35 390.69 o 6 9 3 55.13 172.31 415.75 o -14 10 3 135.99 300.38 362.37 o -11 10 3 247.15 410.24 315.05 o -8 10 3 1864.45 2195.16 362.96 o -5 10 3 12036.39 10839.22 569.95 o -2 10 3 6016.15 5966.77 391.15 o 1 10 3 2677.64 2651.00 424.28 o 4 10 3 999.49 103.62 435.15 o -16 11 3 28.56 149.10 775.05 o -13 11 3 1332.15 1463.01 465.79 o -10 11 3 924.81 912.91 330.29 o -7 11 3 498.61 139.45 263.94 o -4 11 3 7722.86 7162.10 473.97 o -1 11 3 676.20 504.78 253.70 o 2 11 3 233.54 127.69 392.59 o 5 11 3 40.26 83.55 482.23 o -15 12 3 3035.92 3867.34 702.72 o -12 12 3 263.16 -46.62 427.28 o -9 12 3 117.22 162.43 352.49 o -6 12 3 893.76 641.53 340.55 o -3 12 3 1244.19 1093.60 316.24 o 0 12 3 2776.94 2846.67 971.28 o 3 12 3 6.48 61.11 502.54 o -14 13 3 30.89 -96.60 524.73 o -11 13 3 1595.14 1719.65 558.02 o -8 13 3 22.86 -123.48 331.07 o -5 13 3 112.62 253.36 317.04 o -2 13 3 800.97 1071.59 428.16 o 1 13 3 430.03 322.45 494.71 o -13 14 3 84.62 -22.24 526.44 o -10 14 3 3333.31 3220.62 587.92 o -7 14 3 282.99 11.56 442.83 o -4 14 3 718.20 486.05 430.64 o -1 14 3 9.37 -426.97 544.31 o -12 15 3 1099.71 1161.15 634.59 o -9 15 3 601.13 962.13 472.11 o -6 15 3 423.50 448.36 456.30 o -3 15 3 417.56 182.41 552.05 o -11 16 3 68.73 -279.84 509.67 o -8 16 3 46.33 -24.12 446.92 o -5 16 3 522.30 504.26 510.21 o -1 1 4 220822.83 214928.19 1986.74 o -3 2 4 36746.33 32792.58 1075.79 o 0 2 4 1504.09 1121.42 142.67 o -5 3 4 110247.91 108288.99 1468.81 o -2 3 4 1476328.00 1608036.50 26682.31 o 1 3 4 29234.59 28234.44 582.67 o -7 4 4 71789.66 77030.01 1808.19 o -4 4 4 64598.27 66835.32 2396.50 o -1 4 4 8094.35 10369.63 400.62 o 2 4 4 1360.48 793.70 138.17 o -9 5 4 12153.94 11557.77 488.41 o -6 5 4 95426.70 110385.15 1155.29 o -3 5 4 134276.09 154631.72 1889.75 o 0 5 4 22500.81 23756.06 547.91 o 3 5 4 15127.70 15371.18 472.33 o -11 6 4 1753.34 1964.97 331.74 o -8 6 4 30145.92 30130.08 769.22 o -5 6 4 385.63 197.05 117.86 o -2 6 4 132907.67 148106.70 1875.27 o 1 6 4 23538.53 25802.51 544.18 o 4 6 4 4655.96 6581.37 464.23 o -13 7 4 3831.74 3506.55 441.72 o -10 7 4 9929.89 9439.72 569.57 o -7 7 4 4321.70 4689.23 298.88 o -4 7 4 2106.84 1429.34 182.12 o -1 7 4 88932.68 111873.85 1377.52 o 2 7 4 22814.15 24552.72 629.80 o 5 7 4 28653.04 33140.44 1224.90 o -15 8 4 938.53 875.98 474.57 o -12 8 4 7130.81 6966.13 568.46 o -9 8 4 6481.04 7088.46 496.50 o -6 8 4 10485.88 14049.36 652.42 o -3 8 4 23494.75 25159.85 755.31 o 0 8 4 429.82 460.07 177.28 o 3 8 4 35143.12 42923.61 1298.43 o 6 8 4 5080.72 4454.20 678.94 o -14 9 4 6015.41 6712.49 696.14 o -11 9 4 24461.13 29921.63 1186.78 o -8 9 4 23727.39 26105.34 827.64 o -5 9 4 16240.07 13847.53 690.83 o -2 9 4 3628.08 3677.37 327.36 o 1 9 4 14197.25 15566.17 739.55 o 4 9 4 1757.57 2247.16 505.47 o 7 9 4 3781.96 5149.89 797.04 o -16 10 4 35.26 -51.45 429.15 o -13 10 4 11182.40 12207.54 835.75 o -10 10 4 6406.31 6155.16 523.78 o -7 10 4 21867.64 24398.83 940.72 o -4 10 4 10914.94 11240.70 590.94 o -1 10 4 8151.55 7141.61 431.56 o 2 10 4 1567.11 2153.43 518.10 o 5 10 4 579.05 132.37 461.74 o -15 11 4 1747.80 2086.68 975.49 o -12 11 4 417.33 736.92 316.95 o -9 11 4 25673.14 27360.91 1062.86 o -6 11 4 9429.60 11593.08 700.70 o -3 11 4 29832.21 34889.29 1255.80 o 0 11 4 4785.42 4839.31 532.13 o 3 11 4 1449.80 1291.87 496.86 o -14 12 4 4885.22 4491.38 814.84 o -11 12 4 1895.96 1399.19 531.62 o -8 12 4 9991.06 10349.03 820.15 o -5 12 4 8328.94 8350.57 837.13 o -2 12 4 10075.20 11275.24 789.67 o 1 12 4 4246.04 3845.44 753.78 o 4 12 4 700.18 450.75 629.60 o -13 13 4 1743.54 1583.37 846.75 o -10 13 4 4733.77 4532.24 597.48 o -7 13 4 1355.35 804.29 415.94 o -4 13 4 6765.29 7687.76 687.41 o -1 13 4 2309.51 2920.62 574.15 o 2 13 4 1347.37 1905.96 658.97 o -15 14 4 1980.61 2827.41 822.38 o -12 14 4 891.94 653.48 500.83 o -9 14 4 125.45 31.71 337.92 o -6 14 4 3196.16 2232.43 466.24 o -3 14 4 2188.90 2229.29 533.75 o 0 14 4 2624.14 3325.36 755.95 o -14 15 4 4996.37 6989.76 1087.11 o -11 15 4 4043.86 4447.13 844.69 o -8 15 4 1520.12 1744.08 520.87 o -5 15 4 5183.67 5839.86 778.01 o -2 15 4 407.16 624.91 841.29 o -10 16 4 3724.50 3751.48 695.40 o -7 16 4 3004.31 3266.51 671.44 o -4 16 4 45.15 -66.50 450.49 o 0 1 5 820.59 726.65 100.83 o -2 2 5 13930.66 12197.01 389.67 o 1 2 5 520.15 476.99 102.22 o -4 3 5 56062.36 65917.99 1347.06 o -1 3 5 72471.30 67910.38 1479.70 o 2 3 5 235.56 204.99 100.18 o -6 4 5 13.00 48.08 122.70 o -3 4 5 92971.19 85682.81 1397.28 o 0 4 5 287.69 484.65 108.52 o 3 4 5 4281.08 3186.27 274.24 o -8 5 5 1786.40 1729.80 217.42 o -5 5 5 13195.63 14065.00 564.88 o -2 5 5 41212.80 42681.17 766.07 o 1 5 5 6263.92 5467.60 260.98 o 4 5 5 6210.46 5242.07 342.59 o -10 6 5 66.68 278.97 230.11 o -7 6 5 2485.50 1844.68 216.46 o -4 6 5 18263.73 17570.47 458.03 o -1 6 5 6722.38 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