# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 728.22 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.7698 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 13.5395 _cell_length_b 8.1596 _cell_length_c 24.2232 _cell_angle_alpha 90.000 _cell_angle_beta 99.546 _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 0 0 17126.74 15667.42 633.17 o 4 0 0 320582.13 307739.78 3802.34 o 6 0 0 45248.06 41250.25 1802.97 o 8 0 0 14051.49 14396.82 573.54 o 10 0 0 5730.40 5759.58 282.99 o 12 0 0 9440.29 9167.72 344.51 o 14 0 0 134.46 -54.42 98.90 o 16 0 0 278.15 179.82 160.90 o 1 1 0 78474.13 81686.38 637.70 o 3 1 0 24733.82 25980.12 706.58 o 5 1 0 70678.47 72256.42 1489.89 o 7 1 0 3351.59 3761.45 288.67 o 9 1 0 2071.05 1888.37 108.48 o 11 1 0 313.52 466.66 100.52 o 13 1 0 733.79 714.96 137.71 o 15 1 0 560.21 581.26 120.26 o 17 1 0 158.15 126.35 170.83 o 0 2 0 101562.66 100830.76 1899.51 o 2 2 0 495.42 423.06 54.89 o 4 2 0 21784.39 21119.88 779.40 o 6 2 0 9173.88 9623.43 440.10 o 8 2 0 3.20 -17.98 90.86 o 10 2 0 3737.05 3721.89 230.46 o 12 2 0 163.30 382.36 123.04 o 14 2 0 7.04 98.43 105.53 o 16 2 0 82.62 8.52 138.18 o 1 3 0 14290.37 13583.48 382.04 o 3 3 0 133.58 89.44 53.00 o 5 3 0 14390.49 14202.33 529.53 o 7 3 0 1473.43 1618.42 133.92 o 9 3 0 387.96 538.05 102.69 o 11 3 0 1156.19 863.63 177.46 o 13 3 0 154.84 293.87 178.40 o 15 3 0 89.58 7.10 116.41 o 0 4 0 8377.81 7332.57 312.80 o 2 4 0 641.00 689.48 88.02 o 4 4 0 1193.72 1150.88 108.84 o 6 4 0 2981.44 3205.60 166.57 o 8 4 0 187.21 395.61 111.68 o 10 4 0 900.80 954.96 169.89 o 12 4 0 112.69 124.93 131.08 o 14 4 0 0.22 156.16 97.96 o 16 4 0 45.10 138.65 132.50 o 1 5 0 64.51 160.46 61.37 o 3 5 0 71.84 93.22 110.73 o 5 5 0 538.76 459.97 157.58 o 7 5 0 81.37 81.39 116.89 o 9 5 0 1.29 25.08 91.80 o 11 5 0 210.53 163.73 194.02 o 13 5 0 142.88 -36.44 92.28 o 15 5 0 328.35 276.36 157.11 o 0 6 0 8265.20 8394.00 429.21 o 2 6 0 2784.85 2655.72 197.81 o 4 6 0 3554.28 3527.39 199.70 o 6 6 0 3414.08 3712.90 222.89 o 8 6 0 0.06 162.79 103.64 o 10 6 0 0.16 13.25 100.32 o 12 6 0 610.74 707.94 168.47 o 14 6 0 135.81 81.87 136.29 o 1 7 0 308.55 297.55 98.35 o 3 7 0 3462.31 3423.28 215.79 o 5 7 0 417.07 234.72 121.62 o 7 7 0 406.47 627.97 129.19 o 9 7 0 0.26 58.68 106.47 o 11 7 0 170.27 211.53 127.30 o 13 7 0 44.00 -118.31 118.31 o 0 8 0 3168.26 3202.29 229.04 o 2 8 0 891.24 860.32 154.27 o 4 8 0 1403.23 1487.34 180.30 o 6 8 0 1362.43 1435.28 183.14 o 8 8 0 0.03 0.00 90.86 o 10 8 0 31.20 66.25 125.88 o 1 9 0 1949.34 2203.27 178.17 o 3 9 0 159.49 227.15 132.03 o 5 9 0 1409.05 1458.47 189.29 o 7 9 0 507.42 617.55 194.97 o 9 9 0 310.42 267.84 139.13 o 0 10 0 1540.69 1614.63 210.58 o 2 10 0 641.81 566.45 169.41 o 4 10 0 968.17 878.30 206.32 o -17 1 1 40.89 37.22 86.16 o -15 1 1 1.22 -2.64 65.22 o -13 1 1 38.94 112.92 86.73 o -11 1 1 35.56 -50.21 84.74 o -9 1 1 358.29 270.94 76.78 o -7 1 1 39.33 66.45 47.34 o -5 1 1 8278.11 8574.13 267.14 o -3 1 1 3938.83 3955.07 105.68 o -1 1 1 4644.59 4552.34 87.98 o 1 1 1 1951.57 2091.37 85.99 o 3 1 1 16201.25 17647.79 424.96 o 5 1 1 1040.31 815.12 63.41 o 7 1 1 12289.03 13973.57 1424.40 o 9 1 1 296.73 396.35 81.14 o 11 1 1 482.83 523.05 92.23 o 13 1 1 0.61 49.36 73.11 o 15 1 1 103.34 109.44 97.96 o 17 1 1 0.04 -32.65 114.52 o -16 2 1 28.20 153.32 155.22 o -14 2 1 4.44 51.11 107.89 o -12 2 1 1036.30 1099.29 168.94 o -10 2 1 3973.74 3762.59 215.32 o -8 2 1 1861.77 1935.95 148.12 o -6 2 1 8598.94 8725.73 429.21 o -4 2 1 1119.80 1362.41 85.65 o -2 2 1 104.29 286.77 53.00 o 0 2 1 10998.60 11276.28 300.30 o 2 2 1 156.77 237.56 51.11 o 4 2 1 5085.22 4485.67 149.06 o 6 2 1 30.98 58.21 79.50 o 8 2 1 1.91 -62.47 74.77 o 10 2 1 1000.00 986.19 174.15 o 12 2 1 484.86 469.91 143.39 o 14 2 1 633.45 592.95 156.64 o 16 2 1 84.19 -21.77 126.35 o -15 3 1 356.24 209.16 172.73 o -13 3 1 191.70 305.23 140.07 o -11 3 1 4399.16 4185.17 244.66 o -9 3 1 250.84 318.95 104.11 o -7 3 1 9756.49 8760.28 318.00 o -5 3 1 10315.42 9454.97 450.03 o -3 3 1 148.46 47.32 68.62 o -1 3 1 28619.95 25360.72 715.36 o 1 3 1 13230.86 12985.43 369.89 o 3 3 1 17761.05 16837.23 673.39 o 5 3 1 12144.80 10594.01 472.75 o 7 3 1 373.58 432.05 105.06 o 9 3 1 1576.02 1247.41 149.54 o 11 3 1 760.63 825.77 152.38 o 13 3 1 7.30 -31.71 92.75 o 15 3 1 432.77 278.25 148.59 o -16 4 1 54.88 64.36 124.93 o -14 4 1 0.02 -84.23 84.23 o -12 4 1 2688.41 2716.77 225.25 o -10 4 1 1448.83 1532.76 173.20 o -8 4 1 3955.64 4194.64 236.14 o -6 4 1 18069.56 18679.00 692.32 o -4 4 1 8016.03 8642.45 374.79 o -2 4 1 23934.95 22587.81 821.51 o 0 4 1 74354.69 75427.16 1652.24 o 2 4 1 31.60 14.67 53.00 o 4 4 1 39012.51 43692.55 1946.83 o 6 4 1 8288.47 8712.96 414.07 o 8 4 1 759.45 613.30 122.09 o 10 4 1 2862.20 2741.37 204.43 o 12 4 1 1141.21 1422.03 170.36 o 14 4 1 54.89 175.09 138.65 o -15 5 1 3.17 11.36 102.69 o -13 5 1 3.62 -53.00 85.18 o -11 5 1 1406.83 1660.06 204.90 o -9 5 1 464.87 471.33 146.70 o -7 5 1 6706.37 7588.11 280.15 o -5 5 1 14180.63 14571.44 637.90 o -3 5 1 151.16 -54.89 97.48 o -1 5 1 45067.33 45283.82 1370.21 o 1 5 1 21201.09 21596.62 569.32 o 3 5 1 10750.73 10984.89 390.41 o 5 5 1 19021.44 19119.10 840.44 o 7 5 1 1906.87 1822.85 159.95 o 9 5 1 850.63 932.25 153.32 o 11 5 1 2656.15 2874.82 251.75 o 13 5 1 67.00 24.61 103.64 o 15 5 1 160.68 -8.04 127.30 o -14 6 1 120.30 191.65 156.16 o -12 6 1 289.56 667.72 147.65 o -10 6 1 1389.54 1538.44 188.82 o -8 6 1 255.88 218.63 144.33 o -6 6 1 16083.35 17184.10 715.51 o -4 6 1 6695.69 6407.42 285.83 o -2 6 1 16778.91 16832.02 723.08 o 0 6 1 12882.83 13418.40 677.18 o 2 6 1 190.40 33.13 93.22 o 4 6 1 4803.18 5044.54 265.00 o 6 6 1 4369.68 4843.90 235.19 o 8 6 1 284.11 632.22 162.79 o 10 6 1 2764.02 2651.93 247.97 o 12 6 1 4.23 -78.08 78.08 o 14 6 1 226.70 89.91 142.44 o -13 7 1 210.39 50.16 169.41 o -11 7 1 304.60 280.62 141.97 o -9 7 1 73.32 141.49 138.18 o -7 7 1 3070.32 3337.16 262.16 o -5 7 1 5580.86 5558.93 284.88 o -3 7 1 2789.65 3061.27 201.59 o -1 7 1 24320.44 25273.65 766.62 o 1 7 1 743.30 738.24 213.19 o 3 7 1 6259.17 6435.34 314.69 o 5 7 1 5415.77 5434.48 363.91 o 7 7 1 765.16 606.67 190.24 o 9 7 1 1055.09 908.11 203.01 o 11 7 1 1340.53 1621.73 222.89 o -10 8 1 164.65 274.94 123.51 o -8 8 1 256.11 196.39 182.66 o -6 8 1 2223.36 2602.72 240.87 o -4 8 1 235.18 188.34 172.25 o -2 8 1 2410.83 2315.47 202.54 o 0 8 1 3948.98 3720.46 172.92 o 2 8 1 12.91 10.41 97.96 o 4 8 1 2317.16 2327.30 205.38 o 6 8 1 475.73 720.24 176.51 o 8 8 1 3.04 -22.24 94.17 o 10 8 1 113.68 295.76 183.14 o -9 9 1 38.89 178.88 150.96 o -7 9 1 95.77 171.31 145.28 o -5 9 1 303.39 39.75 134.39 o -3 9 1 7.34 -75.24 84.71 o -1 9 1 233.42 151.36 85.81 o 1 9 1 54.49 35.05 77.75 o 3 9 1 9.49 81.39 114.05 o 5 9 1 25.36 -93.70 93.70 o 7 9 1 5.29 26.50 100.32 o 9 9 1 0.57 25.55 103.64 o -4 10 1 56.00 -4.73 114.99 o -2 10 1 6.30 -34.55 97.96 o 0 10 1 54.48 34.23 81.88 o 2 10 1 11.27 -61.52 88.49 o 4 10 1 132.71 70.04 124.93 o -16 0 2 1.28 98.43 122.09 o -14 0 2 348.09 220.05 202.07 o -12 0 2 1536.17 2120.51 188.82 o -10 0 2 99.01 110.26 103.16 o -8 0 2 48846.46 49023.39 2245.91 o -6 0 2 24958.63 24319.80 896.76 o -4 0 2 204485.59 207966.22 3012.06 o -2 0 2 56310.79 51838.12 1064.28 o 0 0 2 57569.62 434.00 8630.62 o 2 0 2 2123.46 2231.24 108.37 o 4 0 2 530297.81 473174.28 4898.79 o 6 0 2 16681.83 15421.82 593.42 o 8 0 2 46549.16 48028.21 1534.66 o 10 0 2 12924.96 12406.92 557.93 o 12 0 2 1186.61 1450.42 164.21 o 14 0 2 891.99 694.69 185.03 o 16 0 2 1003.27 1033.52 226.67 o -17 1 2 62.75 108.84 142.91 o -15 1 2 275.31 177.26 133.69 o -13 1 2 1102.53 1093.74 133.82 o -11 1 2 8080.43 7404.39 279.66 o -9 1 2 2485.09 2431.92 124.17 o -7 1 2 16890.53 16436.17 454.29 o -5 1 2 7051.52 6880.49 213.90 o -3 1 2 701.04 880.17 46.91 o -1 1 2 54455.84 53154.57 612.34 o 1 1 2 25861.86 25637.94 415.70 o 3 1 2 334.00 332.22 47.32 o 5 1 2 48345.99 44860.57 2030.83 o 7 1 2 1473.64 1629.03 178.40 o 9 1 2 14064.85 12647.58 396.31 o 11 1 2 10.67 16.41 69.50 o 13 1 2 206.17 254.49 81.96 o 15 1 2 5.58 -8.66 79.47 o 17 1 2 47.17 84.64 88.40 o -16 2 2 531.66 290.08 170.36 o -14 2 2 349.11 510.13 203.01 o -12 2 2 2977.92 3201.34 227.62 o -10 2 2 1732.99 2008.83 185.50 o -8 2 2 4792.76 4766.76 196.86 o -6 2 2 33555.18 33993.88 1192.52 o -4 2 2 308.22 247.97 54.42 o -2 2 2 18967.63 18916.56 627.02 o 0 2 2 53120.77 50450.88 2109.38 o 2 2 2 1969.68 1836.57 89.91 o 4 2 2 45094.52 45359.24 1741.46 o 6 2 2 8981.86 8350.00 365.33 o 8 2 2 922.80 784.60 124.46 o 10 2 2 7331.73 7237.92 367.69 o 12 2 2 267.30 327.94 121.14 o 14 2 2 1210.28 1187.79 183.61 o 16 2 2 0.62 31.71 106.95 o -15 3 2 2.17 -32.18 97.48 o -13 3 2 548.41 599.57 143.86 o -11 3 2 1783.86 1781.68 195.44 o -9 3 2 1132.41 851.33 133.92 o -7 3 2 10189.93 9012.51 381.42 o -5 3 2 3679.19 3827.89 151.43 o -3 3 2 8292.71 7764.15 336.46 o -1 3 2 27835.10 28069.41 910.45 o 1 3 2 10.76 14.64 34.94 o 3 3 2 1929.53 1917.49 109.79 o 5 3 2 7132.90 7362.85 359.65 o 7 3 2 1653.43 1769.85 132.98 o 9 3 2 2611.27 2781.60 178.88 o 11 3 2 878.34 963.01 162.32 o 13 3 2 3.91 -46.38 80.92 o 15 3 2 169.70 182.19 156.64 o -16 4 2 30.49 67.20 115.47 o -14 4 2 29.15 54.89 124.46 o -12 4 2 226.90 57.73 140.55 o -10 4 2 28.64 97.48 88.02 o -8 4 2 1285.64 1325.02 158.53 o -6 4 2 3058.47 3210.34 175.57 o -4 4 2 4060.72 3909.28 215.32 o -2 4 2 4349.86 4494.66 242.76 o 0 4 2 906.78 1118.16 75.01 o 2 4 2 840.41 473.69 87.07 o 4 4 2 333.87 473.69 124.46 o 6 4 2 10.33 81.87 69.56 o 8 4 2 0.66 36.91 106.47 o 10 4 2 212.70 291.98 119.25 o 12 4 2 46.85 93.70 111.21 o 14 4 2 71.93 11.83 118.78 o -15 5 2 2.02 -14.67 104.11 o -13 5 2 24.07 14.20 103.16 o -11 5 2 1271.41 1114.91 171.31 o -9 5 2 215.83 103.16 144.81 o -7 5 2 1024.44 1065.22 143.39 o -5 5 2 67.39 405.08 121.62 o -3 5 2 51.15 89.44 86.13 o -1 5 2 1345.65 1227.85 89.16 o 1 5 2 189.23 131.00 72.54 o 3 5 2 0.86 -0.95 91.80 o 5 5 2 184.54 47.32 92.28 o 7 5 2 12.79 -96.54 96.54 o 9 5 2 114.23 35.49 123.51 o 11 5 2 37.56 -63.88 107.42 o 13 5 2 1.07 137.23 129.19 o 15 5 2 28.53 193.55 137.23 o -14 6 2 6.76 62.94 125.40 o -12 6 2 423.42 44.01 195.91 o -10 6 2 569.02 798.32 146.23 o -8 6 2 2626.37 2606.03 213.90 o -6 6 2 605.71 681.44 127.77 o -4 6 2 686.60 650.21 127.30 o -2 6 2 1926.75 2164.52 165.15 o 0 6 2 751.48 800.95 94.83 o 2 6 2 2932.41 3080.20 176.98 o 4 6 2 2039.08 2010.72 209.64 o 6 6 2 249.98 450.98 167.52 o 8 6 2 907.26 867.89 151.43 o 10 6 2 678.47 630.80 175.09 o 12 6 2 6.61 36.91 107.89 o 14 6 2 10.56 46.85 123.51 o -13 7 2 44.16 165.15 154.74 o -11 7 2 773.68 523.86 223.36 o -9 7 2 150.77 60.10 118.78 o -7 7 2 1901.33 1566.36 195.44 o -5 7 2 144.66 656.36 162.79 o -3 7 2 366.58 154.27 112.15 o -1 7 2 331.49 158.37 104.96 o 1 7 2 5766.19 6044.77 196.22 o 3 7 2 37.38 -10.41 115.47 o 5 7 2 562.37 1108.76 185.50 o 7 7 2 304.85 320.37 114.99 o 9 7 2 241.59 -46.38 126.82 o 11 7 2 100.24 101.74 109.79 o -10 8 2 115.25 117.83 138.65 o -8 8 2 546.20 435.36 190.24 o -6 8 2 1461.31 1700.29 231.88 o -4 8 2 196.19 284.41 123.98 o -2 8 2 3290.45 3445.53 246.55 o 0 8 2 2579.12 2735.40 169.18 o 2 8 2 27.31 45.90 112.63 o 4 8 2 2452.12 2769.77 227.15 o 6 8 2 2225.64 2337.24 239.45 o 8 8 2 546.36 294.82 240.40 o 10 8 2 710.65 674.34 179.82 o -9 9 2 5.92 75.72 108.84 o -7 9 2 1385.10 1205.30 239.92 o -5 9 2 927.16 867.42 184.08 o -3 9 2 282.26 136.76 151.90 o -1 9 2 3316.26 3611.36 185.27 o 1 9 2 898.14 936.93 114.58 o 3 9 2 1441.64 1826.64 206.80 o 5 9 2 813.40 590.58 202.07 o 7 9 2 61.90 100.32 110.26 o -4 10 2 233.02 16.09 134.39 o -2 10 2 1905.53 2195.28 256.01 o 0 10 2 889.18 1052.80 325.58 o 2 10 2 468.39 595.79 153.80 o 4 10 2 401.77 163.26 170.83 o -17 1 3 91.91 61.86 85.50 o -15 1 3 23.57 30.17 63.49 o -13 1 3 842.36 791.69 164.44 o -11 1 3 791.54 793.33 98.21 o -9 1 3 1282.52 1327.33 221.47 o -7 1 3 6110.12 6099.88 175.93 o -5 1 3 1508.86 1500.81 65.72 o -3 1 3 10049.23 10486.68 283.43 o -1 1 3 45424.50 47384.73 566.51 o 1 1 3 1057.98 1222.96 110.65 o 3 1 3 29097.49 28463.44 821.95 o 5 1 3 1913.93 1991.93 201.12 o 7 1 3 170.05 226.12 61.89 o 9 1 3 920.99 1086.88 99.14 o 11 1 3 2643.06 2591.71 139.19 o 13 1 3 18.25 100.76 128.48 o 15 1 3 267.19 154.72 96.84 o -16 2 3 3.05 -88.97 88.97 o -14 2 3 290.07 736.81 206.32 o -12 2 3 1285.41 1286.22 192.13 o -10 2 3 2.73 67.20 100.32 o -8 2 3 10081.42 9384.46 394.67 o -6 2 3 13324.68 13382.23 521.49 o -4 2 3 5069.97 4729.38 234.72 o -2 2 3 24236.98 23798.79 1036.83 o 0 2 3 4859.89 5227.93 146.56 o 2 2 3 48.55 97.01 55.37 o 4 2 3 7267.25 7927.41 376.21 o 6 2 3 2175.74 1997.94 131.08 o 8 2 3 774.97 674.34 110.73 o 10 2 3 223.42 446.25 134.39 o 12 2 3 20.74 -22.71 85.65 o 14 2 3 126.21 140.07 143.39 o 16 2 3 52.57 74.77 111.68 o -15 3 3 3.70 45.90 106.47 o -13 3 3 982.23 1299.94 178.40 o -11 3 3 2393.12 2231.71 194.49 o -9 3 3 512.21 685.22 119.25 o -7 3 3 17745.39 18096.47 754.79 o -5 3 3 3583.08 3868.11 154.74 o -3 3 3 7685.92 6826.22 301.92 o -1 3 3 6037.94 5746.40 162.22 o 1 3 3 7842.75 8408.07 219.69 o 3 3 3 163.21 214.37 64.36 o 5 3 3 14540.32 14234.51 579.70 o 7 3 3 52.47 44.48 81.87 o 9 3 3 3158.69 3005.43 194.02 o 11 3 3 34.58 -27.45 79.50 o 13 3 3 86.66 20.35 110.73 o 15 3 3 7.88 19.40 127.30 o -16 4 3 41.27 72.88 123.04 o -14 4 3 72.83 13.25 97.48 o -12 4 3 673.31 695.64 190.71 o -10 4 3 5.11 -35.96 81.87 o -8 4 3 11558.12 11408.43 530.95 o -6 4 3 5177.06 4921.98 211.06 o -4 4 3 9568.04 10721.31 468.49 o -2 4 3 19742.91 17935.57 741.54 o 0 4 3 13872.51 13241.39 366.56 o 2 4 3 3994.70 3873.79 190.24 o 4 4 3 46099.28 45440.63 2111.04 o 6 4 3 2471.28 2806.20 176.04 o 8 4 3 10035.91 10763.90 465.65 o 10 4 3 3049.75 3389.21 248.44 o 12 4 3 86.88 53.95 114.52 o 14 4 3 325.04 319.42 147.65 o -15 5 3 6.13 -3.31 88.49 o -13 5 3 1189.85 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