# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' i2 in I2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1042.34 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.7007 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' _cell_length_a 30.8955 _cell_length_b 5.5976 _cell_length_c 9.7522 _cell_angle_alpha 90.000 _cell_angle_beta 90.027 _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 15 -7 0 4148.75 4932.83 365.42 o 17 -7 0 2985.28 2593.07 276.98 o 19 -7 0 697.12 809.86 185.77 o 21 -7 0 46.02 91.14 115.49 o 16 -6 0 129.64 246.28 131.49 o 18 -6 0 1788.67 1519.05 215.72 o 20 -6 0 1920.15 2292.18 255.38 o 22 -6 0 2007.81 2056.99 246.34 o 24 -6 0 3014.37 3067.05 299.26 o 26 -6 0 2475.26 2687.56 285.32 o 28 -6 0 1643.62 1322.08 221.97 o 5 -5 0 5.14 -5.57 54.96 o 7 -5 0 1571.80 1572.67 126.65 o 9 -5 0 7185.58 7366.71 275.11 o 11 -5 0 19279.19 19139.59 561.00 o 13 -5 0 19431.62 19716.47 574.93 o 15 -5 0 17693.25 15701.10 1085.66 o 17 -5 0 12138.69 11243.32 312.83 o 19 -5 0 2620.09 2564.67 152.00 o 21 -5 0 8.92 20.22 70.48 o 23 -5 0 2272.82 2129.08 147.88 o 25 -5 0 1919.30 2006.75 146.20 o 27 -5 0 190.45 304.08 92.06 o 29 -5 0 13.57 -11.62 73.29 o 31 -5 0 843.72 882.44 123.85 o 33 -5 0 1713.09 1600.53 161.43 o 0 -4 0 231204.69 236824.20 5318.49 o 2 -4 0 21527.00 21128.25 399.44 o 4 -4 0 36449.05 36135.24 838.40 o 6 -4 0 2779.27 3808.92 178.89 o 8 -4 0 1868.19 1794.15 134.32 o 10 -4 0 289.91 414.66 85.58 o 12 -4 0 20818.43 19862.65 567.70 o 14 -4 0 1045.75 1254.55 202.14 o 16 -4 0 3166.43 3293.76 149.42 o 18 -4 0 2261.28 2096.86 126.43 o 20 -4 0 12530.58 11874.50 314.89 o 22 -4 0 2351.07 2280.90 138.54 o 24 -4 0 14477.36 14659.81 486.25 o 26 -4 0 1907.63 2030.87 142.89 o 28 -4 0 12292.75 11658.57 337.23 o 30 -4 0 2295.07 2164.67 152.73 o 32 -4 0 4105.70 3903.72 200.22 o 34 -4 0 950.50 1090.62 128.55 o 36 -4 0 37.32 193.04 90.69 o 38 -4 0 93.16 218.45 125.57 o 1 -3 0 3520.16 3874.26 110.78 o 3 -3 0 720.45 864.22 80.02 o 5 -3 0 51.81 22.96 49.40 o 7 -3 0 6841.63 7495.44 247.39 o 9 -3 0 24650.43 25203.02 654.91 o 11 -3 0 45024.66 45675.45 1122.79 o 13 -3 0 44030.74 44804.26 820.90 o 15 -3 0 33594.30 35050.12 660.44 o 17 -3 0 20708.58 19767.24 425.02 o 19 -3 0 5169.69 4346.92 172.41 o 21 -3 0 74.53 141.95 71.32 o 23 -3 0 2740.95 2631.08 146.42 o 25 -3 0 2119.00 2024.93 133.22 o 27 -3 0 309.03 557.98 151.32 o 29 -3 0 151.10 73.47 72.41 o 31 -3 0 1389.67 1446.52 129.83 o 33 -3 0 2996.43 2829.98 170.21 o 35 -3 0 3973.15 3842.72 200.88 o 37 -3 0 2189.40 2304.12 225.47 o 39 -3 0 1056.02 1044.41 130.77 o 0 -2 0 1086171.75 946565.56 20921.71 o 2 -2 0 2748.62 1904.06 109.34 o 4 -2 0 173319.77 174459.02 3934.01 o 6 -2 0 5677.65 5894.37 200.75 o 8 -2 0 4090.46 3624.45 150.47 o 10 -2 0 5119.60 4021.89 125.66 o 12 -2 0 76148.16 76477.48 1304.36 o 14 -2 0 1036.98 1321.14 236.25 o 16 -2 0 2586.81 2594.92 117.09 o 18 -2 0 369.80 465.29 68.19 o 20 -2 0 36972.85 37270.66 859.41 o 22 -2 0 534.67 584.47 150.63 o 24 -2 0 67318.93 68505.16 1186.63 o 26 -2 0 1364.19 1309.94 131.17 o 28 -2 0 61919.86 64374.39 1165.72 o 30 -2 0 394.06 381.66 86.48 o 32 -2 0 13639.85 13112.51 361.62 o 34 -2 0 93.21 106.49 80.70 o 36 -2 0 210.44 422.09 117.58 o 38 -2 0 20.45 15.26 79.40 o 40 -2 0 4474.72 4236.09 217.23 o 42 -2 0 51.87 98.99 79.90 o 1 -1 0 158.32 97.41 26.44 o 3 -1 0 16.44 33.39 31.31 o 5 -1 0 3.99 -29.22 35.48 o 7 -1 0 459.24 356.57 39.41 o 9 -1 0 2231.54 2024.12 82.29 o 11 -1 0 10072.31 10207.37 217.88 o 13 -1 0 10364.30 10498.83 173.82 o 15 -1 0 11381.79 11447.54 190.35 o 17 -1 0 11078.48 11106.98 193.40 o 19 -1 0 2776.51 2744.55 84.09 o 21 -1 0 519.24 470.57 48.60 o 23 -1 0 510.09 545.54 51.29 o 25 -1 0 944.47 936.86 62.61 o 27 -1 0 365.14 273.40 45.14 o 29 -1 0 98.18 132.10 67.43 o 31 -1 0 280.24 298.61 75.89 o 33 -1 0 751.00 740.63 142.29 o 35 -1 0 954.43 809.33 114.11 o 37 -1 0 1028.24 1032.03 118.86 o 39 -1 0 347.05 418.63 137.75 o 41 -1 0 176.86 157.85 81.80 o 43 -1 0 130.85 162.22 77.16 o 4 0 0 453523.94 429691.50 24310.60 o 6 0 0 1.58 -19.15 19.15 o 8 0 0 47733.57 47700.78 636.50 o 10 0 0 9.68 -23.86 23.86 o 12 0 0 273201.31 299174.19 3922.01 o 14 0 0 1.24 -25.48 25.48 o 16 0 0 26157.91 28025.95 408.75 o 18 0 0 6.28 115.36 33.51 o 20 0 0 126625.27 135224.23 1792.52 o 22 0 0 51.17 240.96 51.71 o 24 0 0 100743.23 101907.07 1383.60 o 26 0 0 25.13 225.31 64.97 o 28 0 0 68902.12 71136.24 1004.33 o 30 0 0 15.36 282.96 56.62 o 32 0 0 18712.65 17640.59 991.56 o 34 0 0 19.80 105.47 70.54 o 36 0 0 118.07 180.98 80.21 o 38 0 0 8.29 35.70 70.79 o 40 0 0 5027.64 5410.96 349.45 o 42 0 0 0.76 127.68 69.11 o 44 0 0 879.93 1112.05 173.94 o 1 1 0 158.42 109.65 13.05 o 3 1 0 16.40 37.03 15.10 o 5 1 0 4.04 2.39 19.02 o 7 1 0 459.80 461.35 38.54 o 9 1 0 2232.59 2037.50 46.24 o 11 1 0 10071.60 10237.16 141.24 o 13 1 0 10365.67 10500.54 179.12 o 15 1 0 11382.17 11266.26 198.36 o 17 1 0 11078.17 11169.24 199.24 o 19 1 0 2776.44 2562.38 88.50 o 21 1 0 519.32 441.25 50.60 o 23 1 0 510.36 523.92 55.40 o 25 1 0 943.30 972.61 70.01 o 27 1 0 365.44 299.17 52.46 o 29 1 0 98.01 99.88 48.87 o 31 1 0 280.23 262.81 56.96 o 33 1 0 750.65 744.67 74.20 o 35 1 0 953.68 1029.84 83.25 o 37 1 0 1027.51 1193.47 90.58 o 39 1 0 346.92 540.25 86.01 o 41 1 0 177.26 348.03 183.32 o 43 1 0 130.96 452.64 221.24 o 0 2 0 1086469.50 913050.50 14725.47 o 2 2 0 2759.73 2319.71 129.37 o 4 2 0 173356.41 172093.44 1746.03 o 6 2 0 5677.59 6039.04 155.27 o 8 2 0 4091.62 3685.46 93.11 o 10 2 0 5120.45 3765.90 91.41 o 12 2 0 76190.95 77696.43 887.36 o 14 2 0 1035.84 1173.90 142.93 o 16 2 0 2589.33 2641.30 65.59 o 18 2 0 370.43 471.68 62.14 o 20 2 0 36995.98 37080.66 551.38 o 22 2 0 535.30 619.86 146.59 o 24 2 0 67324.47 64767.39 1838.94 o 26 2 0 1365.16 1411.48 84.40 o 28 2 0 61912.43 63203.44 921.30 o 30 2 0 394.27 470.41 63.60 o 32 2 0 13638.77 13197.59 275.54 o 34 2 0 92.74 127.59 50.87 o 36 2 0 209.79 233.45 58.98 o 38 2 0 20.28 112.28 64.51 o 40 2 0 4474.27 4618.92 250.16 o 42 2 0 51.84 272.44 50.50 o 1 3 0 3519.46 3832.91 82.52 o 3 3 0 720.75 874.30 36.40 o 5 3 0 52.09 93.24 27.27 o 7 3 0 6840.41 7225.11 108.39 o 9 3 0 24647.77 25320.61 291.25 o 11 3 0 45024.49 46003.33 651.98 o 13 3 0 44030.61 46002.98 651.90 o 15 3 0 33599.80 34619.81 517.37 o 17 3 0 20710.63 20190.89 332.21 o 19 3 0 5169.00 4657.32 162.86 o 21 3 0 73.96 71.77 43.52 o 23 3 0 2742.27 2465.97 114.67 o 25 3 0 2118.60 1958.84 111.09 o 27 3 0 309.13 389.98 57.62 o 29 3 0 151.29 145.71 48.25 o 31 3 0 1389.54 1588.84 91.73 o 33 3 0 2996.73 2833.65 118.58 o 35 3 0 3973.10 3669.24 138.86 o 37 3 0 2189.71 2102.79 146.28 o 39 3 0 1055.99 1170.42 118.62 o 0 4 0 231218.33 234741.47 8726.95 o 2 4 0 21529.75 21581.26 298.70 o 4 4 0 36444.77 35373.04 457.14 o 6 4 0 2778.91 3899.89 258.08 o 8 4 0 1865.76 1776.03 72.57 o 10 4 0 288.31 496.05 47.71 o 12 4 0 20824.21 19960.83 353.33 o 14 4 0 1045.96 1177.66 276.94 o 16 4 0 3174.08 3194.57 142.07 o 18 4 0 2260.26 1943.15 115.51 o 20 4 0 12529.19 11684.59 491.41 o 22 4 0 2349.81 2310.38 131.48 o 24 4 0 14481.71 14933.89 371.23 o 26 4 0 1910.90 1957.59 127.75 o 28 4 0 12296.25 11628.72 327.71 o 30 4 0 2297.07 1996.84 136.28 o 32 4 0 4105.55 4146.37 190.83 o 34 4 0 950.33 958.59 108.46 o 36 4 0 37.76 132.89 58.93 o 38 4 0 92.80 453.60 99.49 o 1 5 0 649.27 606.37 47.75 o 3 5 0 277.88 371.19 53.65 o 5 5 0 5.07 36.28 41.98 o 7 5 0 1572.93 1724.33 93.50 o 9 5 0 7186.53 6905.16 184.49 o 11 5 0 19278.67 19212.20 359.46 o 13 5 0 19434.24 19187.15 364.05 o 15 5 0 17693.73 17796.67 399.61 o 17 5 0 12138.40 11622.73 597.94 o 19 5 0 2619.31 2171.49 129.86 o 21 5 0 8.86 17.20 54.77 o 23 5 0 2273.84 2193.34 138.60 o 25 5 0 1919.24 2043.29 139.49 o 27 5 0 190.45 204.94 96.70 o 29 5 0 13.73 114.14 60.99 o 31 5 0 843.82 1145.70 152.03 o 33 5 0 1713.59 1777.02 138.82 o 0 6 0 28100.10 26982.07 888.41 o 2 6 0 18568.36 18849.42 486.54 o 4 6 0 4816.60 4175.42 206.08 o 6 6 0 2236.27 2409.20 162.87 o 8 6 0 933.65 1083.39 85.78 o 10 6 0 311.82 426.83 95.69 o 12 6 0 4380.63 4782.63 177.44 o 14 6 0 446.41 785.83 133.23 o 16 6 0 130.55 259.97 95.66 o 18 6 0 1789.73 1754.40 132.05 o 20 6 0 1920.71 2126.75 141.30 o 22 6 0 2005.03 2026.24 148.57 o 24 6 0 3010.42 3283.14 171.69 o 26 6 0 2474.46 2570.69 455.12 o 28 6 0 1641.14 1779.96 139.57 o 1 7 0 253.06 216.21 88.70 o 3 7 0 185.56 78.40 69.93 o 5 7 0 115.81 57.08 64.44 o 7 7 0 53.80 290.31 216.02 o 9 7 0 747.28 790.21 182.29 o 11 7 0 3502.32 3928.96 210.62 o 13 7 0 4186.21 4521.32 251.97 o 15 7 0 4149.87 4830.30 208.04 o 17 7 0 2984.90 3395.93 171.69 o 19 7 0 696.39 780.12 96.86 o 21 7 0 45.84 133.57 146.10 o -20 -7 1 2556.08 2876.16 291.58 o -18 -7 1 1874.85 1536.44 233.11 o -16 -7 1 688.56 613.66 176.03 o -14 -7 1 1691.74 1194.75 208.06 o 14 -7 1 1634.00 1067.41 203.88 o 16 -7 1 1588.37 1589.97 231.01 o 18 -7 1 8358.02 8908.66 499.99 o 20 -7 1 1768.24 1874.59 258.16 o -27 -6 1 2376.36 2692.40 279.75 o -25 -6 1 4813.64 4427.85 341.78 o -23 -6 1 5883.81 6037.36 389.17 o -21 -6 1 4347.98 4564.13 334.81 o -19 -6 1 2545.95 2540.11 263.06 o -17 -6 1 706.50 758.38 166.29 o 15 -6 1 2993.59 2876.44 272.12 o 17 -6 1 1829.11 1569.17 210.15 o 19 -6 1 35.13 1.39 122.44 o 21 -6 1 350.74 369.43 160.02 o 23 -6 1 1034.85 1187.71 217.08 o 25 -6 1 1164.96 1303.09 182.30 o 27 -6 1 2039.94 2390.46 282.52 o -34 -5 1 671.67 813.08 221.60 o -32 -5 1 5980.77 5840.65 245.78 o -30 -5 1 3661.36 3629.52 191.78 o -28 -5 1 4556.49 4452.24 205.38 o -26 -5 1 3009.15 3215.07 250.20 o -24 -5 1 236.18 271.51 83.40 o -22 -5 1 31.29 286.76 77.60 o -20 -5 1 13179.31 13243.86 365.90 o -18 -5 1 1643.42 2005.44 143.00 o -16 -5 1 1186.26 1325.39 104.93 o -14 -5 1 2469.22 2850.36 464.20 o -4 -5 1 19048.91 19820.07 565.25 o -2 -5 1 2067.32 2153.22 156.58 o 0 -5 1 700.91 865.55 106.45 o 2 -5 1 38.62 105.05 71.66 o 4 -5 1 8006.02 7892.48 298.84 o 6 -5 1 1440.01 1284.56 128.73 o 8 -5 1 3289.00 3089.11 187.24 o 10 -5 1 1521.14 1352.76 135.00 o 12 -5 1 4223.22 3897.01 213.02 o 14 -5 1 1381.90 1537.81 148.21 o 16 -5 1 21137.35 21414.10 489.22 o 18 -5 1 8626.24 8831.74 278.62 o 20 -5 1 23936.81 23255.71 537.46 o 22 -5 1 10569.74 10305.17 659.40 o 24 -5 1 2177.52 2128.51 150.32 o 26 -5 1 2745.44 2582.10 170.49 o 28 -5 1 3176.24 3138.88 229.32 o 30 -5 1 376.66 392.02 105.03 o 32 -5 1 1461.80 1286.66 162.82 o 34 -5 1 37.12 65.32 110.96 o -37 -4 1 613.91 492.21 105.47 o -35 -4 1 650.87 855.99 117.76 o -33 -4 1 259.00 209.79 91.38 o -31 -4 1 160.17 199.72 85.42 o -29 -4 1 2642.47 2599.35 158.35 o -27 -4 1 7351.79 6773.39 242.32 o -25 -4 1 10988.20 10386.97 300.16 o -23 -4 1 11754.01 11639.72 311.75 o -21 -4 1 8176.77 8706.57 628.99 o -19 -4 1 4430.44 4255.68 501.60 o -17 -4 1 2566.44 2559.87 136.11 o -15 -4 1 2478.62 2471.82 471.18 o -13 -4 1 1796.43 1597.08 108.22 o -11 -4 1 88.40 135.66 70.27 o -9 -4 1 1049.33 1216.32 102.98 o -7 -4 1 478.86 524.60 78.62 o -5 -4 1 222.80 212.20 61.92 o -3 -4 1 51.96 32.39 37.02 o -1 -4 1 5822.80 5840.42 151.04 o 1 -4 1 28625.57 29273.72 523.29 o 3 -4 1 68366.34 69318.20 1156.34 o 5 -4 1 60377.24 62171.63 1504.81 o 7 -4 1 32303.06 33125.02 850.47 o 9 -4 1 11342.08 10421.92 359.74 o 11 -4 1 271.12 207.33 85.58 o 13 -4 1 2308.34 2209.73 165.64 o 15 -4 1 7498.91 6866.41 220.36 o 17 -4 1 4293.06 3791.08 388.82 o 19 -4 1 230.71 229.82 73.60 o 21 -4 1 2543.40 2643.78 170.51 o 23 -4 1 5717.46 5671.67 216.39 o 25 -4 1 5835.24 5661.08 223.02 o 27 -4 1 6278.33 5920.45 232.37 o 29 -4 1 4970.34 5098.04 221.57 o 31 -4 1 2943.05 2738.40 172.00 o 33 -4 1 1317.40 1171.97 133.64 o 35 -4 1 1085.03 975.77 129.71 o 37 -4 1 547.22 548.67 111.27 o -40 -3 1 2210.24 2334.02 165.96 o -38 -3 1 285.78 150.47 85.60 o -36 -3 1 4846.06 4694.40 259.30 o -34 -3 1 90.39 2.12 78.39 o -32 -3 1 28521.36 28991.31 753.10 o -30 -3 1 748.44 708.49 102.33 o -28 -3 1 13842.10 13131.86 348.18 o -26 -3 1 3608.79 3272.49 327.50 o -24 -3 1 76.70 166.81 71.04 o -22 -3 1 2279.91 2288.33 132.56 o -20 -3 1 45976.79 45504.34 844.32 o -18 -3 1 1708.78 2061.98 121.38 o -16 -3 1 2993.35 3227.95 136.44 o -14 -3 1 2826.63 2995.21 250.60 o -12 -3 1 137422.95 141015.17 2332.56 o -10 -3 1 3077.89 2755.48 141.32 o -8 -3 1 289779.44 299961.97 6690.46 o -6 -3 1 29011.44 32248.92 772.10 o -4 -3 1 58348.04 59463.89 1361.69 o -2 -3 1 26433.15 26074.96 623.38 o 0 -3 1 2267.97 1984.27 301.07 o 2 -3 1 661.48 712.28 47.37 o 4 -3 1 4536.14 3674.02 169.95 o 6 -3 1 3059.41 2485.51 142.03 o 8 -3 1 3969.63 3258.92 169.91 o 10 -3 1 693.32 816.18 97.41 o 12 -3 1 20803.53 20528.27 428.37 o 14 -3 1 1574.05 1585.82 113.78 o 16 -3 1 91886.51 93064.95 1593.92 o 18 -3 1 8583.34 7146.79 222.91 o 20 -3 1 129666.16 130526.23 2233.19 o 22 -3 1 7402.63 7431.35 239.41 o 24 -3 1 12567.30 12052.81 350.27 o 26 -3 1 2350.08 2116.84 141.79 o 28 -3 1 10071.94 10031.87 301.19 o 30 -3 1 92.08 107.26 77.73 o 32 -3 1 4297.33 3997.50 195.32 o 34 -3 1 78.48 321.74 96.17 o 36 -3 1 4190.50 3963.52 209.90 o 38 -3 1 108.59 201.89 116.53 o 40 -3 1 14640.04 14187.80 430.78 o -41 -2 1 470.41 524.37 107.37 o -39 -2 1 56.28 -4.32 77.90 o -37 -2 1 372.79 548.84 105.19 o -35 -2 1 434.42 341.77 94.21 o -33 -2 1 385.00 255.22 86.06 o -31 -2 1 68.60 18.84 65.47 o -29 -2 1 2144.54 2240.68 150.32 o -27 -2 1 6559.72 6345.17 216.96 o -25 -2 1 12797.71 11984.22 310.94 o -23 -2 1 13654.02 13482.67 322.26 o -21 -2 1 10722.52 10029.52 260.57 o -19 -2 1 4578.50 4435.62 155.35 o -17 -2 1 683.50 603.00 66.54 o -15 -2 1 199.60 224.76 51.76 o -13 -2 1 149.68 91.65 43.78 o -11 -2 1 1018.20 1156.11 71.72 o -9 -2 1 953.38 1120.23 99.17 o -7 -2 1 511.10 571.26 61.93 o -5 -2 1 6688.47 7703.89 220.35 o -3 -2 1 10168.25 11175.28 287.69 o -1 -2 1 22125.91 23657.68 549.25 o 1 -2 1 41463.74 43785.15 713.29 o 3 -2 1 54606.94 56476.76 1333.06 o 5 -2 1 34954.68 36061.04 873.77 o 7 -2 1 11004.53 10905.44 316.97 o 9 -2 1 3527.74 3090.30 111.45 o 11 -2 1 103.95 89.84 42.01 o 13 -2 1 537.36 444.23 58.54 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