# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' FS21M in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 491.22 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7486 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 18.9846 _cell_length_b 10.3954 _cell_length_c 13.7191 _cell_angle_alpha 90.000 _cell_angle_beta 130.740 _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 26116.06 26454.10 308.71 o 4 0 0 5534.91 5272.74 64.03 o 6 0 0 138570.78 134535.05 2241.67 o 8 0 0 12863.02 13830.47 165.87 o 10 0 0 17287.21 17201.97 197.20 o 12 0 0 12524.14 12862.68 191.63 o 14 0 0 4460.88 4437.97 94.86 o 16 0 0 1033.33 973.64 58.21 o 18 0 0 389.70 391.05 44.86 o 1 1 0 11649.56 12367.61 100.64 o 3 1 0 48140.87 51366.23 737.52 o 5 1 0 10636.57 10310.99 100.68 o 7 1 0 38357.59 38012.55 281.74 o 9 1 0 8946.56 8884.78 78.62 o 11 1 0 313.46 255.20 16.27 o 13 1 0 10196.51 10252.71 116.25 o 15 1 0 248.24 220.98 19.79 o 17 1 0 200.83 231.33 36.86 o 19 1 0 884.47 973.41 75.21 o 0 2 0 1402.23 1311.65 23.15 o 2 2 0 95040.88 87577.57 1431.94 o 4 2 0 107489.91 104907.23 1170.76 o 6 2 0 5804.33 6218.07 62.20 o 8 2 0 2138.75 2108.42 32.95 o 10 2 0 21233.02 21503.52 186.34 o 12 2 0 10.52 -11.98 11.98 o 14 2 0 6.86 -12.12 12.12 o 16 2 0 2886.49 2772.35 60.60 o 18 2 0 100.24 91.96 20.63 o 1 3 0 2759.37 2695.93 36.69 o 3 3 0 21109.03 20443.38 169.37 o 5 3 0 7230.19 7562.22 72.23 o 7 3 0 1496.01 1421.54 27.30 o 9 3 0 12460.02 12894.57 120.97 o 11 3 0 8904.46 8929.76 94.10 o 13 3 0 169.56 136.07 16.96 o 15 3 0 1028.07 1014.71 44.07 o 17 3 0 860.60 991.79 40.49 o 0 4 0 368.10 432.79 28.84 o 2 4 0 5083.09 4842.27 45.69 o 4 4 0 901.72 892.99 18.51 o 6 4 0 18.59 14.71 9.16 o 8 4 0 3375.01 3138.00 44.88 o 10 4 0 4407.15 4059.40 56.21 o 12 4 0 356.59 302.42 19.91 o 14 4 0 1463.44 1365.73 38.01 o 16 4 0 732.06 581.07 34.19 o 18 4 0 20.82 17.49 18.17 o 1 5 0 0.64 11.16 9.07 o 3 5 0 43419.78 43574.54 322.75 o 5 5 0 5217.46 5289.17 64.58 o 7 5 0 808.24 920.90 26.77 o 9 5 0 17746.70 18149.26 164.62 o 11 5 0 2297.25 2437.76 51.70 o 13 5 0 7.09 18.49 14.40 o 15 5 0 1981.60 2082.65 49.09 o 17 5 0 285.77 267.38 26.55 o 0 6 0 12272.25 13020.26 187.16 o 2 6 0 8524.77 8290.03 90.06 o 4 6 0 13417.78 13767.88 115.34 o 6 6 0 15798.27 15608.82 130.41 o 8 6 0 3.05 3.30 13.27 o 10 6 0 1810.21 1761.50 40.32 o 12 6 0 4666.74 4608.25 65.77 o 14 6 0 699.32 654.74 37.52 o 16 6 0 500.89 534.42 65.63 o 1 7 0 33491.74 34058.71 310.32 o 3 7 0 3238.78 3158.50 44.82 o 5 7 0 10175.10 9715.83 98.39 o 7 7 0 21404.43 21645.27 209.98 o 9 7 0 1073.63 983.77 36.13 o 11 7 0 85.29 54.46 17.33 o 13 7 0 4353.74 4422.82 80.17 o 15 7 0 79.30 71.05 20.78 o 0 8 0 18407.33 17726.08 256.17 o 2 8 0 248.39 250.93 22.43 o 4 8 0 2894.56 2908.70 59.45 o 6 8 0 9221.90 9146.42 107.76 o 8 8 0 191.25 257.37 22.83 o 10 8 0 2707.79 2704.78 54.41 o 12 8 0 1029.73 974.07 40.61 o 14 8 0 451.27 524.16 33.84 o 1 9 0 91.11 104.83 20.80 o 3 9 0 15661.38 15714.61 166.81 o 5 9 0 1577.36 1477.71 71.54 o 7 9 0 989.29 1024.53 41.34 o 9 9 0 2095.59 1843.07 53.08 o 11 9 0 975.51 941.55 45.98 o 13 9 0 355.79 435.57 36.76 o 0 10 0 207.83 207.97 33.79 o 2 10 0 334.95 299.13 25.31 o 4 10 0 1176.40 1105.28 44.12 o 6 10 0 73.53 41.68 27.65 o 8 10 0 138.33 102.60 22.92 o 10 10 0 1280.51 1486.40 66.05 o 12 10 0 146.09 164.27 28.39 o 1 11 0 433.94 444.76 31.15 o 3 11 0 144.29 113.42 22.40 o 5 11 0 6.36 -14.01 23.20 o 7 11 0 441.30 398.69 32.87 o 9 11 0 222.23 195.08 32.30 o 11 11 0 44.28 21.07 23.72 o 0 12 0 37.92 2.01 29.89 o 2 12 0 429.38 333.06 29.53 o 4 12 0 530.43 536.96 37.83 o 6 12 0 37.59 48.93 23.79 o 8 12 0 701.01 791.90 48.27 o 1 13 0 50.99 41.66 23.07 o 3 13 0 443.29 443.68 38.80 o 5 13 0 96.14 121.63 29.45 o -19 1 1 192.85 178.97 26.13 o -17 1 1 123.12 110.26 19.54 o -15 1 1 308.22 286.92 30.33 o -13 1 1 10910.77 10703.59 117.74 o -11 1 1 1078.62 1064.72 26.87 o -9 1 1 8608.57 8786.15 76.99 o -7 1 1 73467.60 74861.23 540.76 o -5 1 1 20183.40 20943.44 194.56 o -3 1 1 65.19 132.34 18.77 o -1 1 1 107594.16 98608.37 1079.45 o 1 1 1 69574.66 69022.45 1042.67 o 3 1 1 2439.85 2527.70 30.13 o 5 1 1 24496.59 26050.55 234.35 o 7 1 1 4864.35 4988.74 48.88 o 9 1 1 1415.36 1324.23 24.27 o 11 1 1 1245.58 1185.64 35.92 o 13 1 1 2686.16 2578.71 49.05 o 15 1 1 83.13 61.39 18.65 o 17 1 1 801.25 767.12 35.63 o -18 2 1 314.10 351.95 32.81 o -16 2 1 79.07 80.14 18.72 o -14 2 1 5769.00 5727.40 77.95 o -12 2 1 637.14 586.81 23.50 o -10 2 1 8404.58 8233.72 83.74 o -8 2 1 6728.93 6590.89 67.28 o -6 2 1 8352.04 8197.17 76.18 o -4 2 1 66509.23 67432.58 485.69 o -2 2 1 26561.38 26303.25 224.36 o 0 2 1 18073.62 18479.12 161.55 o 2 2 1 32261.36 33579.74 245.71 o 4 2 1 2675.84 2289.56 29.55 o 6 2 1 71970.27 72090.12 562.10 o 8 2 1 442.37 465.67 20.22 o 10 2 1 946.90 893.52 27.29 o 12 2 1 11549.39 11338.70 125.24 o 14 2 1 1.83 6.39 13.81 o 16 2 1 427.03 402.69 28.73 o 18 2 1 386.77 425.79 36.79 o -19 3 1 24.37 40.24 18.60 o -17 3 1 3602.83 3463.52 69.44 o -15 3 1 350.14 231.66 22.66 o -13 3 1 2796.62 2622.12 44.51 o -11 3 1 26499.64 26779.28 228.88 o -9 3 1 16950.67 17262.61 152.25 o -7 3 1 24553.48 25170.61 208.59 o -5 3 1 38009.21 38056.57 297.65 o -3 3 1 87033.96 84758.53 760.45 o -1 3 1 50460.80 52155.36 590.74 o 1 3 1 17392.16 17149.90 131.20 o 3 3 1 150127.52 142289.06 1179.98 o 5 3 1 4112.48 3989.90 46.29 o 7 3 1 98.35 178.15 13.08 o 9 3 1 32348.27 32490.38 271.16 o 11 3 1 3.44 -12.62 12.62 o 13 3 1 360.54 382.22 37.51 o 15 3 1 4032.31 3941.15 67.93 o 17 3 1 189.62 167.83 23.78 o -18 4 1 1255.16 1361.28 46.34 o -16 4 1 4759.49 4866.71 91.71 o -14 4 1 843.71 764.42 36.37 o -12 4 1 429.88 413.32 21.76 o -10 4 1 28857.12 29347.02 248.32 o -8 4 1 4876.62 4902.80 57.59 o -6 4 1 1997.43 1644.58 25.33 o -4 4 1 85295.11 83835.12 604.94 o -2 4 1 742.89 751.24 30.33 o 0 4 1 24181.50 24274.51 244.28 o 2 4 1 76823.57 74098.52 535.70 o 4 4 1 10134.13 9555.22 117.26 o 6 4 1 3735.88 3728.15 47.39 o 8 4 1 28810.84 29538.35 248.55 o 10 4 1 15499.15 16606.07 154.57 o 12 4 1 1249.34 1113.42 31.50 o 14 4 1 1127.50 1101.08 36.70 o 16 4 1 1344.27 1469.65 61.11 o -17 5 1 282.11 314.22 32.17 o -15 5 1 1225.12 1212.82 39.09 o -13 5 1 4645.36 4459.81 67.53 o -11 5 1 2899.00 3090.17 49.78 o -9 5 1 33.21 14.98 13.47 o -7 5 1 25786.59 26119.82 203.09 o -5 5 1 8800.94 8568.60 82.09 o -3 5 1 12494.88 12055.12 99.93 o -1 5 1 38604.43 37848.57 333.86 o 1 5 1 717.48 812.43 20.58 o 3 5 1 10531.42 9946.14 92.87 o 5 5 1 29060.26 28525.52 231.24 o 7 5 1 13010.26 13381.34 210.09 o 9 5 1 2549.22 2494.75 44.39 o 11 5 1 2953.41 2687.41 46.95 o 13 5 1 3139.32 3105.59 54.03 o 15 5 1 344.13 419.86 38.64 o -18 6 1 0.52 15.39 22.42 o -16 6 1 130.21 72.83 20.97 o -14 6 1 4386.46 4651.39 89.02 o -12 6 1 741.94 743.63 52.46 o -10 6 1 1.65 15.87 13.67 o -8 6 1 18545.98 18473.40 165.93 o -6 6 1 13857.56 13814.56 117.27 o -4 6 1 22.90 55.28 10.27 o -2 6 1 19269.66 19293.21 153.93 o 0 6 1 39465.67 40018.27 323.71 o 2 6 1 114.93 102.03 12.77 o 4 6 1 1163.72 1051.76 31.74 o 6 6 1 18033.62 18326.59 163.99 o 8 6 1 948.35 913.05 38.25 o 10 6 1 54.97 71.55 15.09 o 12 6 1 2937.34 3235.78 60.54 o 14 6 1 585.88 619.58 34.49 o 16 6 1 36.72 48.18 30.13 o -17 7 1 107.89 126.94 23.52 o -15 7 1 106.27 88.13 21.22 o -13 7 1 11.45 -1.76 18.49 o -11 7 1 399.32 404.84 25.32 o -9 7 1 392.90 363.97 22.83 o -7 7 1 425.02 423.40 24.81 o -5 7 1 2.69 15.00 12.77 o -3 7 1 505.47 489.81 20.76 o -1 7 1 1149.59 1003.04 33.89 o 1 7 1 2.19 15.58 18.67 o 3 7 1 578.14 554.17 24.76 o 5 7 1 124.87 179.08 16.89 o 7 7 1 2.08 8.97 15.90 o 9 7 1 534.03 574.30 28.31 o 11 7 1 226.55 171.84 21.46 o 13 7 1 179.20 232.24 25.48 o 15 7 1 2.03 20.91 18.22 o -16 8 1 2.73 2.09 18.09 o -14 8 1 403.32 338.70 28.98 o -12 8 1 2491.41 2282.29 67.40 o -10 8 1 440.91 401.46 26.07 o -8 8 1 3555.70 3375.26 57.27 o -6 8 1 8764.79 8189.10 109.92 o -4 8 1 3862.41 3520.09 59.56 o -2 8 1 8410.95 8468.25 104.04 o 0 8 1 9762.00 9971.44 116.76 o 2 8 1 391.82 336.72 23.35 o 4 8 1 3296.74 2981.02 53.71 o 6 8 1 1862.08 1781.84 52.03 o 8 8 1 95.63 34.87 15.55 o 10 8 1 386.01 348.67 25.79 o 12 8 1 888.31 832.98 38.86 o 14 8 1 3.03 21.67 18.95 o -15 9 1 3.75 -13.50 20.29 o -13 9 1 1302.33 1375.84 54.46 o -11 9 1 49.31 27.80 22.70 o -9 9 1 306.98 194.53 23.74 o -7 9 1 4167.17 3954.07 74.78 o -5 9 1 18.85 20.92 16.96 o -3 9 1 513.65 562.52 36.40 o -1 9 1 5590.66 5470.91 81.70 o 1 9 1 222.86 229.82 23.03 o 3 9 1 705.92 637.15 31.66 o 5 9 1 3299.31 3211.25 66.60 o 7 9 1 526.64 554.62 33.34 o 9 9 1 135.78 117.82 22.61 o 11 9 1 1198.03 1087.01 49.22 o 13 9 1 198.44 188.47 29.05 o -14 10 1 86.00 113.02 26.94 o -12 10 1 24.62 15.72 22.14 o -10 10 1 3428.80 3356.41 81.31 o -8 10 1 0.56 -10.00 17.91 o -6 10 1 2.62 -18.45 20.65 o -4 10 1 9972.54 10046.97 123.65 o -2 10 1 602.29 570.30 37.40 o 0 10 1 295.97 320.10 26.56 o 2 10 1 6922.57 6759.84 94.34 o 4 10 1 692.91 750.07 38.42 o 6 10 1 1064.42 1028.62 43.56 o 8 10 1 1560.95 1372.10 49.57 o 10 10 1 597.95 541.44 38.99 o 12 10 1 193.20 199.32 30.30 o -11 11 1 1129.50 1318.92 57.08 o -9 11 1 459.75 494.79 37.76 o -7 11 1 495.59 442.27 36.84 o -5 11 1 1855.24 1811.16 56.05 o -3 11 1 2663.11 2592.14 58.55 o -1 11 1 810.76 793.82 48.70 o 1 11 1 699.84 608.36 39.74 o 3 11 1 3913.67 4040.39 82.25 o 5 11 1 70.96 2.86 20.45 o 7 11 1 259.92 213.54 29.00 o 9 11 1 2709.39 2914.70 106.80 o -10 12 1 420.99 420.80 46.02 o -8 12 1 496.82 556.36 43.48 o -6 12 1 412.99 382.31 35.13 o -4 12 1 749.72 813.79 44.07 o -2 12 1 266.04 295.13 33.36 o 0 12 1 1354.63 1433.03 48.45 o 2 12 1 417.51 392.72 34.92 o 4 12 1 12.05 -0.52 22.36 o 6 12 1 1283.56 1422.43 55.05 o 8 12 1 0.54 2.08 24.47 o -7 13 1 784.98 871.54 53.80 o -5 13 1 45.11 29.72 26.33 o -3 13 1 99.85 102.36 28.36 o -1 13 1 1146.64 1208.73 48.57 o 1 13 1 243.31 305.08 46.28 o 3 13 1 0.54 -22.12 23.29 o 5 13 1 615.18 623.79 65.96 o -20 0 2 1477.71 1487.00 76.32 o -18 0 2 459.23 397.92 42.00 o -16 0 2 289.47 329.30 31.96 o -14 0 2 29191.86 29571.86 437.90 o -12 0 2 1473.59 1456.21 36.75 o -10 0 2 637.77 591.73 27.30 o -8 0 2 230741.50 217460.19 2376.66 o -6 0 2 21106.18 21980.55 233.63 o -4 0 2 27102.42 27804.95 288.66 o -2 0 2 70159.43 72123.27 1374.42 o 0 0 2 35512.58 37583.31 553.45 o 2 0 2 99708.48 100044.35 1460.23 o 4 0 2 39598.56 40173.63 416.01 o 6 0 2 36949.97 37252.10 392.25 o 8 0 2 4948.57 4882.57 72.85 o 10 0 2 1799.11 1660.21 53.59 o 12 0 2 11531.05 11635.95 183.06 o 14 0 2 36.58 11.68 20.40 o 16 0 2 362.24 401.73 52.76 o -19 1 2 83.74 103.06 22.60 o -17 1 2 1598.95 1476.81 43.94 o -15 1 2 4190.11 4141.92 63.41 o -13 1 2 1101.81 1150.23 29.40 o -11 1 2 23214.74 23507.92 184.00 o -9 1 2 3112.59 3340.14 36.81 o -7 1 2 25681.96 26007.75 210.24 o -5 1 2 68294.89 71728.25 744.54 o -3 1 2 9485.52 10278.92 85.71 o -1 1 2 124490.35 117985.98 1180.80 o 1 1 2 29687.66 31111.62 226.93 o 3 1 2 2308.58 2344.41 27.08 o 5 1 2 69170.91 71232.68 577.29 o 7 1 2 1029.05 1035.32 20.66 o 9 1 2 6747.98 6573.80 72.13 o 11 1 2 8609.91 8599.91 101.35 o 13 1 2 86.40 75.90 16.98 o 15 1 2 1560.75 1632.75 43.49 o 17 1 2 138.93 146.51 35.21 o -20 2 2 3.82 -13.65 20.12 o -18 2 2 2328.03 2368.32 78.49 o -16 2 2 993.62 908.00 36.25 o -14 2 2 750.97 667.44 38.95 o -12 2 2 18351.09 19134.59 169.55 o -10 2 2 32823.07 33742.75 255.69 o -8 2 2 549.31 515.58 36.50 o -6 2 2 26053.30 26626.70 199.72 o -4 2 2 153384.80 141493.36 1026.31 o -2 2 2 14078.50 14509.13 109.75 o 0 2 2 4908.61 5085.92 43.90 o 2 2 2 74024.90 73982.43 847.85 o 4 2 2 3981.57 4184.19 45.05 o 6 2 2 237.44 218.90 11.42 o 8 2 2 21226.02 21734.99 187.55 o 10 2 2 2089.26 1967.09 38.08 o 12 2 2 114.11 125.66 16.50 o 14 2 2 1898.28 1914.56 45.63 o 16 2 2 816.61 857.06 41.33 o -19 3 2 729.40 759.21 41.96 o -17 3 2 1004.39 1075.32 46.62 o -15 3 2 39.36 44.35 15.25 o -13 3 2 6.94 23.56 13.65 o -11 3 2 1535.58 1672.25 34.48 o -9 3 2 1676.02 1630.40 29.79 o -7 3 2 1.98 22.86 8.27 o -5 3 2 7463.11 7592.50 65.74 o -3 3 2 9227.98 8919.76 73.29 o -1 3 2 9467.83 10096.59 81.27 o 1 3 2 45371.54 43797.02 319.51 o 3 3 2 15761.67 15788.81 133.31 o 5 3 2 397.95 401.14 13.90 o 7 3 2 4430.81 4293.50 54.02 o 9 3 2 5008.49 5176.42 68.76 o 11 3 2 61.87 39.35 12.64 o 13 3 2 7.38 16.97 14.35 o 15 3 2 281.96 328.81 29.92 o -20 4 2 22.80 -3.90 20.40 o -18 4 2 222.69 176.67 24.04 o -16 4 2 1097.01 977.56 35.01 o -14 4 2 45.50 59.13 14.71 o -12 4 2 66.49 67.32 14.17 o -10 4 2 3395.39 3278.89 47.25 o -8 4 2 606.62 647.71 18.17 o -6 4 2 2089.81 2063.27 27.05 o -4 4 2 10280.82 10812.49 89.60 o -2 4 2 10174.55 9973.47 96.09 o 0 4 2 5681.33 5363.91 56.87 o 2 4 2 17169.26 17032.56 140.94 o 4 4 2 4909.33 5098.81 50.97 o 6 4 2 7968.96 7715.55 80.36 o 8 4 2 4463.79 4228.28 56.90 o 10 4 2 371.34 283.87 18.95 o 12 4 2 178.60 170.66 17.89 o 14 4 2 321.98 251.85 23.30 o 16 4 2 6.93 11.29 23.11 o -19 5 2 113.30 139.82 23.13 o -17 5 2 2341.24 2291.74 57.99 o -15 5 2 427.08 436.01 27.13 o -13 5 2 104.40 127.43 17.47 o -11 5 2 9705.42 9616.81 108.49 o -9 5 2 545.83 461.02 22.23 o -7 5 2 146.98 197.94 21.00 o -5 5 2 35104.29 35154.34 264.81 o -3 5 2 11008.13 10710.47 90.37 o -1 5 2 71.00 83.35 13.45 o 1 5 2 46583.32 47664.71 377.55 o 3 5 2 14932.86 15034.42 132.76 o 5 5 2 901.45 892.29 22.36 o 7 5 2 8003.14 7992.58 86.21 o 9 5 2 4819.20 4955.37 65.06 o 11 5 2 212.83 185.41 18.21 o 13 5 2 684.03 615.74 29.54 o 15 5 2 787.30 754.46 45.15 o -18 6 2 96.78 91.00 22.37 o -16 6 2 185.45 138.29 22.90 o -14 6 2 2887.07 2771.94 54.78 o -12 6 2 2197.52 2282.11 47.42 o -10 6 2 8156.67 8037.16 90.22 o -8 6 2 9077.17 9124.71 85.95 o -6 6 2 213.48 223.61 14.07 o -4 6 2 11772.68 11189.93 97.00 o -2 6 2 25614.60 25941.36 218.08 o 0 6 2 6546.11 6480.36 69.37 o 2 6 2 5938.88 5963.25 65.71 o 4 6 2 10785.01 10346.04 92.75 o 6 6 2 8505.36 8343.04 93.61 o 8 6 2 3066.80 3189.51 63.50 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