# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cm0442 in I4(1)/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 735.79 _exptl_crystal_F_000 2808.00 _reflns_d_resolution_high 0.8000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 12.3571 _cell_length_b 12.3571 _cell_length_c 38.6211 _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 2 0 90351.54 108700.06 986.74 o -2 4 0 399231.56 424893.34 3974.05 o 0 4 0 43628.64 44135.70 417.81 o 2 4 0 30873.44 32768.36 296.83 o 4 4 0 33882.96 35652.70 342.93 o -4 6 0 5562.44 6127.19 83.59 o -2 6 0 190561.53 215619.67 2076.61 o 0 6 0 5958.81 7297.80 82.90 o 2 6 0 13711.24 12478.02 130.78 o 4 6 0 6978.33 8216.77 95.05 o 6 6 0 17761.92 17262.48 203.93 o -6 8 0 12997.52 13350.30 219.49 o -4 8 0 26560.59 31071.89 379.47 o -2 8 0 49924.13 50983.66 541.17 o 0 8 0 25968.29 27425.15 323.10 o 2 8 0 26640.23 27861.00 304.46 o 4 8 0 5918.07 5790.61 95.43 o 6 8 0 19953.99 21567.17 293.85 o 8 8 0 20213.13 20834.26 323.66 o -8 10 0 5712.89 5964.95 170.82 o -6 10 0 10081.69 10751.42 209.93 o -4 10 0 166215.89 162845.83 2581.52 o -2 10 0 13443.36 14369.64 252.06 o 0 10 0 451.03 354.74 67.81 o 2 10 0 13574.29 14202.30 250.63 o 4 10 0 10732.34 11453.50 210.73 o 6 10 0 2720.46 3029.01 104.98 o 8 10 0 21352.32 20890.62 357.76 o 10 10 0 7589.87 8191.25 312.62 o -8 12 0 164.21 181.64 150.34 o -6 12 0 5437.04 5045.22 151.05 o -4 12 0 25623.67 26449.19 514.14 o -2 12 0 9714.63 8785.54 271.62 o 0 12 0 31315.08 32329.60 555.01 o 2 12 0 23527.87 22869.97 585.06 o 4 12 0 8086.88 8035.24 208.95 o 6 12 0 10443.43 10778.57 299.17 o 8 12 0 7527.98 7524.48 337.46 o -6 14 0 17419.34 14943.40 456.31 o -4 14 0 69.39 29.22 134.43 o -2 14 0 1848.11 2039.04 152.13 o 0 14 0 5206.96 5270.60 189.52 o 2 14 0 2962.74 3386.75 193.02 o 4 14 0 5881.55 5974.59 212.02 o 6 14 0 38810.02 34968.14 868.28 o -1 2 1 6263.99 5254.38 39.73 o 1 2 1 2008.43 2698.94 20.59 o -2 3 1 702.62 218.55 10.32 o 0 3 1 1364.34 655.28 12.91 o 2 3 1 9774.72 7951.92 54.38 o -3 4 1 1057.86 890.82 17.62 o -1 4 1 8462.59 7759.84 58.21 o 1 4 1 3800.18 3896.21 32.44 o 3 4 1 421.51 693.35 15.72 o -4 5 1 1534.72 1661.16 27.78 o -2 5 1 491.66 858.14 18.68 o 0 5 1 36.15 130.49 12.65 o 2 5 1 2116.27 1911.23 23.08 o 4 5 1 56.30 28.59 15.98 o -5 6 1 1270.99 1317.89 30.42 o -3 6 1 13.94 5.65 18.47 o -1 6 1 545.87 517.77 17.97 o 1 6 1 1664.70 1605.95 26.72 o 3 6 1 56.09 67.45 17.03 o 5 6 1 373.15 362.86 22.91 o -6 7 1 3.97 12.10 27.99 o -4 7 1 940.38 934.90 29.51 o -2 7 1 391.41 436.12 21.17 o 0 7 1 994.20 963.78 24.03 o 2 7 1 587.87 637.17 23.72 o 4 7 1 346.77 298.10 23.25 o 6 7 1 823.08 880.76 33.28 o -7 8 1 144.08 101.47 45.19 o -5 8 1 165.60 61.20 32.15 o -3 8 1 439.90 501.55 27.69 o -1 8 1 2448.48 2649.59 38.74 o 1 8 1 2853.16 3131.65 42.00 o 3 8 1 1454.67 1522.74 33.79 o 5 8 1 503.43 482.92 30.74 o 7 8 1 0.08 -24.92 42.12 o -8 9 1 29.48 12.09 61.04 o -6 9 1 41.39 -50.88 50.88 o -4 9 1 51.02 27.87 38.46 o -2 9 1 282.58 204.52 30.33 o 0 9 1 963.78 888.03 43.14 o 2 9 1 29.78 60.98 29.33 o 4 9 1 122.43 67.88 34.79 o 6 9 1 458.66 459.98 48.61 o 8 9 1 21.62 -30.79 56.93 o -9 10 1 494.31 470.75 80.74 o -7 10 1 623.18 650.08 61.60 o -5 10 1 429.12 629.66 62.29 o -3 10 1 812.39 978.83 57.63 o -1 10 1 156.61 62.44 41.00 o 1 10 1 415.95 278.70 41.27 o 3 10 1 508.81 564.60 40.69 o 5 10 1 220.99 205.42 47.81 o 7 10 1 757.81 896.58 80.95 o 9 10 1 191.75 253.97 73.60 o -10 11 1 44.63 -49.43 107.99 o -8 11 1 128.23 111.00 80.58 o -6 11 1 87.28 162.45 65.80 o -4 11 1 256.41 304.37 62.50 o -2 11 1 3.33 -55.69 55.69 o 0 11 1 382.52 250.86 56.34 o 2 11 1 210.99 347.71 58.54 o 4 11 1 25.07 36.92 60.07 o 6 11 1 34.10 -67.75 67.75 o 8 11 1 89.67 82.52 85.99 o 10 11 1 217.17 184.92 111.11 o -9 12 1 5.93 -108.83 108.83 o -7 12 1 5.13 -46.22 88.08 o -5 12 1 21.58 26.01 71.65 o -3 12 1 157.58 110.75 65.62 o -1 12 1 270.22 295.82 64.78 o 1 12 1 168.07 89.69 71.27 o 3 12 1 0.23 36.91 67.01 o 5 12 1 310.96 211.07 78.34 o 7 12 1 15.09 76.05 88.40 o 9 12 1 5.63 -107.15 110.84 o -8 13 1 29.63 -99.76 116.25 o -6 13 1 132.75 69.11 97.68 o -4 13 1 69.18 73.78 80.97 o -2 13 1 0.02 15.29 75.70 o 0 13 1 13.39 2.20 73.20 o 2 13 1 262.46 231.42 94.81 o 4 13 1 33.45 -1.69 83.13 o 6 13 1 4.22 -69.23 97.29 o 8 13 1 108.15 96.51 118.19 o -5 14 1 6.66 31.55 107.77 o -3 14 1 61.09 5.35 92.47 o -1 14 1 135.19 185.06 88.78 o 1 14 1 14.83 109.73 88.15 o 3 14 1 54.65 82.80 108.93 o 5 14 1 111.17 -87.83 107.54 o -2 15 1 38.60 87.51 117.43 o 0 15 1 8.74 -95.74 109.96 o 2 15 1 99.78 144.70 120.03 o 2 2 2 6801.76 6262.70 44.87 o -1 3 2 541385.69 559871.63 3645.36 o 1 3 2 2204.00 2422.86 21.64 o 3 3 2 10840.87 10569.52 76.36 o -2 4 2 127785.14 154514.47 1035.79 o 0 4 2 24160.95 21793.52 141.75 o 2 4 2 4016.92 3313.71 29.08 o 4 4 2 1748.60 1150.22 20.79 o -3 5 2 43348.80 45349.41 306.82 o -1 5 2 76534.52 88529.62 573.56 o 1 5 2 9722.00 9303.84 66.72 o 3 5 2 42766.18 41795.77 264.82 o 5 5 2 6169.50 7237.40 64.19 o -4 6 2 625.80 1313.87 27.25 o -2 6 2 15229.00 14294.08 103.17 o 0 6 2 235.13 48.88 16.01 o 2 6 2 6323.29 6729.48 53.68 o 4 6 2 3409.57 3411.12 36.83 o 6 6 2 68.80 129.64 24.77 o -5 7 2 2513.78 2687.33 44.20 o -3 7 2 133974.98 149391.72 1130.48 o -1 7 2 552.59 228.63 19.01 o 1 7 2 9214.40 10516.53 82.69 o 3 7 2 49785.19 53851.11 407.53 o 5 7 2 12681.23 12850.98 104.01 o 7 7 2 510.24 564.06 39.08 o -6 8 2 2162.81 2525.72 58.70 o -4 8 2 4800.37 5031.32 61.82 o -2 8 2 3733.65 5132.50 56.77 o 0 8 2 5606.29 4803.56 59.38 o 2 8 2 632.46 797.93 30.23 o 4 8 2 557.43 761.88 30.85 o 6 8 2 1219.37 1283.06 41.85 o 8 8 2 16317.21 16321.01 186.68 o -7 9 2 19947.76 20062.87 228.62 o -5 9 2 10094.18 10605.19 147.98 o -3 9 2 21756.22 22749.98 196.17 o -1 9 2 1095.38 1522.28 37.09 o 1 9 2 12646.24 13042.95 123.83 o 3 9 2 10023.75 10164.53 105.92 o 5 9 2 7748.42 8063.27 112.24 o 7 9 2 9797.11 10275.08 138.98 o 9 9 2 14511.78 14303.74 204.56 o -8 10 2 48.56 119.98 69.50 o -6 10 2 1144.68 1295.50 69.84 o -4 10 2 1255.35 1946.15 129.45 o -2 10 2 7422.77 8043.20 126.03 o 0 10 2 3954.39 4094.10 94.52 o 2 10 2 408.42 474.96 48.90 o 4 10 2 54.31 154.79 43.05 o 6 10 2 251.67 228.70 53.06 o 8 10 2 1860.64 2036.19 76.33 o 10 10 2 255.23 170.31 89.17 o -9 11 2 1372.96 1489.41 137.47 o -7 11 2 2607.98 3196.20 107.96 o -5 11 2 22339.26 22364.85 285.84 o -3 11 2 13285.36 12830.70 198.60 o -1 11 2 25354.63 26206.33 321.66 o 1 11 2 11575.29 11765.54 185.67 o 3 11 2 407.73 550.66 61.80 o 5 11 2 2159.45 2220.70 81.08 o 7 11 2 16479.21 16648.84 264.70 o 9 11 2 1593.01 1499.57 109.11 o -8 12 2 178.36 227.98 100.07 o -6 12 2 427.62 347.32 79.28 o -4 12 2 748.62 938.08 81.52 o -2 12 2 162.10 176.67 64.91 o 0 12 2 2050.13 2094.80 77.63 o 2 12 2 4301.82 5036.47 111.68 o 4 12 2 2780.21 2729.22 91.89 o 6 12 2 2254.61 2377.51 100.35 o 8 12 2 39.73 153.62 101.33 o -7 13 2 584.21 432.10 106.58 o -5 13 2 15242.60 12999.65 232.59 o -3 13 2 829.79 1051.41 83.44 o -1 13 2 1654.10 1897.25 118.24 o 1 13 2 11535.62 11880.73 189.55 o 3 13 2 17639.20 16845.82 271.48 o 5 13 2 3122.76 3409.06 152.03 o 7 13 2 6544.70 6494.43 183.31 o -6 14 2 3179.24 2998.49 157.11 o -4 14 2 1407.07 1230.16 107.46 o -2 14 2 42.81 106.51 88.88 o 0 14 2 496.99 435.09 90.30 o 2 14 2 152.52 252.14 96.34 o 4 14 2 124.97 208.88 102.04 o 6 14 2 7.74 218.65 119.67 o -3 15 2 577.50 494.74 125.89 o -1 15 2 821.30 571.99 113.42 o 1 15 2 1074.46 990.03 118.53 o 3 15 2 1400.79 1017.82 162.99 o -1 2 3 6678.42 4324.25 30.42 o 1 2 3 8172.80 6463.95 42.56 o -2 3 3 7023.47 6409.90 46.75 o 0 3 3 7472.67 7506.26 52.43 o 2 3 3 151.27 -9.16 9.36 o -3 4 3 258.85 86.30 13.23 o -1 4 3 3058.42 2033.83 27.52 o 1 4 3 6783.32 5316.21 39.96 o 3 4 3 9849.31 8799.53 64.57 o -4 5 3 111.24 49.25 17.41 o -2 5 3 4850.97 4721.09 42.01 o 0 5 3 1986.15 1986.61 22.63 o 2 5 3 56.73 4.03 13.79 o 4 5 3 682.70 624.29 19.53 o -5 6 3 21.21 -22.16 22.16 o -3 6 3 97.58 116.09 19.76 o -1 6 3 265.30 202.97 16.84 o 1 6 3 1069.28 985.54 19.54 o 3 6 3 231.11 171.77 18.83 o 5 6 3 377.08 506.62 24.11 o -6 7 3 7.06 -16.76 28.92 o -4 7 3 1992.44 1883.06 36.54 o -2 7 3 1188.72 1353.63 27.60 o 0 7 3 6476.15 6280.66 59.03 o 2 7 3 275.00 344.73 19.50 o 4 7 3 843.08 959.63 33.78 o 6 7 3 194.33 186.09 28.81 o -7 8 3 28.90 -20.11 43.66 o -5 8 3 3.64 -26.11 30.76 o -3 8 3 392.61 503.10 33.75 o -1 8 3 1443.78 1494.66 32.00 o 1 8 3 1026.43 1127.02 28.67 o 3 8 3 2080.53 2090.52 37.02 o 5 8 3 194.26 223.47 31.30 o 7 8 3 275.05 204.01 40.93 o -8 9 3 0.57 -48.04 59.11 o -6 9 3 296.51 363.23 51.63 o -4 9 3 54.32 45.88 39.53 o -2 9 3 13.82 12.63 28.48 o 0 9 3 348.43 449.76 31.72 o 2 9 3 49.59 67.14 27.97 o 4 9 3 3.55 -34.34 34.34 o 6 9 3 37.50 -44.24 44.24 o 8 9 3 345.56 337.89 58.86 o -9 10 3 82.96 120.11 76.22 o -7 10 3 483.04 542.06 61.78 o -5 10 3 1987.99 2208.41 98.45 o -3 10 3 1491.82 1596.88 61.09 o -1 10 3 787.65 826.03 45.85 o 1 10 3 189.76 192.73 43.80 o 3 10 3 98.22 -10.84 43.68 o 5 10 3 466.58 469.02 49.76 o 7 10 3 81.03 9.13 56.25 o 9 10 3 106.63 87.82 75.15 o -10 11 3 214.40 165.94 106.98 o -8 11 3 54.08 55.62 84.06 o -6 11 3 186.71 230.57 65.87 o -4 11 3 8.03 -31.36 60.38 o -2 11 3 175.30 135.10 58.81 o 0 11 3 78.98 108.13 55.05 o 2 11 3 108.46 66.58 60.69 o 4 11 3 79.16 59.03 59.09 o 6 11 3 71.51 33.21 70.43 o 8 11 3 145.68 141.29 89.65 o 10 11 3 1.83 117.08 105.21 o -9 12 3 43.72 -6.49 107.61 o -7 12 3 39.96 23.20 89.44 o -5 12 3 18.87 -12.59 70.98 o -3 12 3 1.84 -22.99 65.51 o -1 12 3 9.83 -16.09 62.71 o 1 12 3 1.05 -21.10 65.16 o 3 12 3 386.84 360.88 70.77 o 5 12 3 11.30 -2.93 75.29 o 7 12 3 61.78 115.26 92.42 o 9 12 3 168.50 185.29 109.67 o -8 13 3 10.59 37.79 116.18 o -6 13 3 537.78 458.83 101.16 o -4 13 3 240.44 151.55 80.66 o -2 13 3 68.99 88.85 75.98 o 0 13 3 286.83 249.47 74.31 o 2 13 3 145.19 211.57 89.90 o 4 13 3 149.33 159.86 84.59 o 6 13 3 10.27 -47.79 96.25 o 8 13 3 52.76 100.83 120.68 o -5 14 3 84.22 110.51 103.66 o -3 14 3 155.07 188.49 96.05 o -1 14 3 8.50 99.43 90.72 o 1 14 3 123.02 130.65 89.34 o 3 14 3 145.79 159.49 117.43 o 5 14 3 104.16 -44.19 110.11 o -2 15 3 125.50 184.64 113.85 o 0 15 3 35.32 133.03 108.05 o 2 15 3 3.46 55.75 111.71 o 0 2 4 3570.94 4004.81 28.87 o 2 2 4 6556.09 7922.34 53.30 o -1 3 4 173230.41 197548.70 1253.63 o 1 3 4 9906.53 11971.45 76.48 o 3 3 4 9000.76 8124.45 57.79 o -2 4 4 97075.22 105859.65 700.69 o 0 4 4 58714.44 62620.41 412.91 o 2 4 4 14943.73 15150.09 102.31 o 4 4 4 21191.32 23566.52 164.98 o -3 5 4 164.05 115.62 15.99 o -1 5 4 2.86 46.94 13.53 o 1 5 4 24190.49 25231.01 164.71 o 3 5 4 71.63 194.12 14.73 o 5 5 4 691.62 668.14 24.84 o -4 6 4 78.85 176.01 21.42 o -2 6 4 29498.49 31980.80 222.93 o 0 6 4 49470.65 51534.91 347.92 o 2 6 4 43888.36 48807.54 325.31 o 4 6 4 27224.78 27600.18 200.18 o 6 6 4 11692.60 12878.78 113.91 o -5 7 4 5.37 34.89 27.17 o -3 7 4 62634.19 66478.17 501.18 o -1 7 4 1603.62 1693.55 29.63 o 1 7 4 1423.42 1726.63 26.79 o 3 7 4 1601.88 2213.06 33.63 o 5 7 4 362.49 650.89 26.44 o 7 7 4 109.57 123.78 35.66 o -6 8 4 762.61 858.10 43.50 o -4 8 4 916.89 1271.47 36.90 o -2 8 4 223.30 323.87 25.60 o 0 8 4 6413.91 7146.47 77.84 o 2 8 4 11600.98 12234.33 106.04 o 4 8 4 17195.31 17894.86 156.01 o 6 8 4 9917.39 10379.89 114.77 o 8 8 4 10874.81 10432.00 136.73 o -7 9 4 7873.15 8519.37 125.39 o -5 9 4 9929.74 10315.31 135.60 o -3 9 4 582.39 968.13 36.68 o -1 9 4 995.60 820.54 33.20 o 1 9 4 33.31 62.87 30.46 o 3 9 4 873.36 1123.59 49.09 o 5 9 4 259.98 379.23 41.35 o 7 9 4 2603.31 2985.19 75.70 o 9 9 4 206.02 264.85 69.16 o -8 10 4 1114.49 1170.79 81.61 o -6 10 4 966.66 957.65 63.16 o -4 10 4 20859.87 21011.43 255.07 o -2 10 4 1623.10 1727.44 56.83 o 0 10 4 98.24 159.96 42.47 o 2 10 4 13344.34 13934.91 160.58 o 4 10 4 9760.92 9958.72 131.04 o 6 10 4 274.94 353.37 55.28 o 8 10 4 7442.80 7650.49 139.59 o 10 10 4 4744.48 4476.41 121.14 o -9 11 4 749.02 643.44 91.68 o -7 11 4 189.37 378.00 73.12 o -5 11 4 6914.24 7766.07 130.22 o -3 11 4 197.35 508.29 68.21 o -1 11 4 6378.92 6404.80 151.97 o 1 11 4 4435.92 4914.69 108.80 o 3 11 4 2.85 -45.16 56.83 o 5 11 4 394.94 351.36 69.13 o 7 11 4 7286.19 7572.59 150.60 o 9 11 4 16.56 -89.54 89.54 o -8 12 4 877.88 705.35 99.26 o -6 12 4 641.75 920.95 85.44 o -4 12 4 951.15 914.68 85.57 o -2 12 4 2704.06 2856.31 87.28 o 0 12 4 8752.22 8554.06 141.77 o 2 12 4 2554.21 2636.39 92.90 o 4 12 4 119.31 85.63 71.17 o 6 12 4 301.43 250.63 84.86 o 8 12 4 2867.52 2950.12 125.41 o -7 13 4 269.07 311.01 107.40 o -5 13 4 3888.44 3268.39 127.53 o -3 13 4 341.31 233.19 79.23 o -1 13 4 852.48 924.01 80.54 o 1 13 4 306.95 474.42 77.18 o 3 13 4 3127.23 3170.66 109.71 o 5 13 4 1621.61 1846.08 108.72 o 7 13 4 1.44 17.12 103.29 o -6 14 4 4017.10 3923.36 173.84 o -4 14 4 81.35 1.01 103.85 o -2 14 4 936.06 845.32 96.69 o 0 14 4 6834.84 6765.04 156.85 o 2 14 4 2256.67 2468.92 129.11 o 4 14 4 596.27 549.47 117.98 o 6 14 4 4776.24 4977.12 189.07 o -3 15 4 228.01 209.78 118.22 o -1 15 4 448.51 263.20 113.25 o 1 15 4 62.35 -26.04 108.97 o 3 15 4 595.76 791.32 154.45 o -1 2 5 2832.82 4185.40 28.39 o 1 2 5 247.28 637.32 11.47 o -2 3 5 3821.74 2964.69 27.34 o 0 3 5 3145.58 2964.23 24.54 o 2 3 5 4755.61 5589.97 40.19 o -3 4 5 1296.19 1966.54 23.91 o -1 4 5 31.25 13.29 11.45 o 1 4 5 1304.31 1705.91 18.85 o 3 4 5 576.08 493.56 15.50 o -4 5 5 5442.99 5401.22 50.38 o -2 5 5 106.63 197.31 16.09 o 0 5 5 2066.44 2106.31 23.70 o 2 5 5 369.77 516.45 17.04 o 4 5 5 320.19 180.65 18.05 o -5 6 5 254.71 236.84 23.85 o -3 6 5 1013.54 1039.63 24.94 o -1 6 5 36.23 84.98 17.12 o 1 6 5 0.24 41.17 16.25 o 3 6 5 241.10 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