# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C/2c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 425.21 _exptl_crystal_F_000 1920.00 _reflns_d_resolution_high 0.7697 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 26.6279 _cell_length_b 5.7109 _cell_length_c 24.7717 _cell_angle_alpha 90.000 _cell_angle_beta 100.396 _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 24380.15 26865.06 394.68 o 4 0 0 1317.73 1571.38 164.82 o 6 0 0 24760.15 27285.61 647.58 o 8 0 0 19023.69 20030.14 650.82 o 10 0 0 150847.27 155961.53 1949.60 o 12 0 0 67264.79 67415.54 1409.91 o 14 0 0 6907.68 7722.23 562.94 o 16 0 0 1418.33 1843.09 350.23 o 18 0 0 19719.50 16915.16 894.70 o 20 0 0 1.01 -278.05 185.37 o 22 0 0 868.27 1277.04 407.88 o 24 0 0 20.80 212.08 303.39 o 26 0 0 3480.14 4173.22 663.42 o 28 0 0 20034.28 20362.21 1297.26 o 30 0 0 12101.17 13511.52 1148.96 o 32 0 0 273.27 563.15 449.28 o 34 0 0 17.16 20.59 420.12 o 1 1 0 556.59 315.95 193.03 o 5 1 0 3345.90 2863.12 142.67 o 7 1 0 741.36 1015.12 113.66 o 9 1 0 521.49 616.55 113.42 o 11 1 0 2191.72 2823.03 192.32 o 13 1 0 1239.97 1539.53 220.90 o 15 1 0 1876.96 1751.28 248.75 o 17 1 0 3612.80 3800.98 351.28 o 19 1 0 18.25 -16.43 158.46 o 21 1 0 6800.33 6692.57 495.49 o 23 1 0 996.58 1018.36 271.84 o 25 1 0 187.33 28.13 163.67 o 27 1 0 320.32 288.78 196.00 o 29 1 0 2.65 132.00 194.23 o 31 1 0 112.02 243.44 235.51 o 33 1 0 49.10 353.80 256.73 o 0 2 0 7194.93 6871.25 261.28 o 4 2 0 5215.53 313.52 568.88 o 6 2 0 2729.48 2688.35 354.53 o 8 2 0 11498.63 11534.27 594.91 o 10 2 0 9862.60 10403.93 408.09 o 12 2 0 2251.01 2107.60 186.46 o 14 2 0 495.69 575.87 142.66 o 16 2 0 198.30 204.08 126.30 o 18 2 0 20220.47 20356.84 575.36 o 20 2 0 240.43 311.86 162.90 o 22 2 0 1727.86 1674.30 251.01 o 24 2 0 108.95 577.84 198.47 o 26 2 0 1454.45 1487.25 272.55 o 28 2 0 321.13 424.45 220.18 o 30 2 0 773.68 682.45 327.72 o 32 2 0 53.84 27.77 229.12 o 1 3 0 5339.84 5244.94 201.37 o 3 3 0 5302.32 4363.59 2339.38 o 7 3 0 130.17 104.11 77.69 o 9 3 0 148.71 229.62 103.52 o 11 3 0 2189.05 2036.84 385.40 o 13 3 0 7174.98 7294.72 426.76 o 15 3 0 5554.72 5345.94 319.00 o 17 3 0 1677.44 2233.89 440.41 o 19 3 0 1935.30 1935.05 255.26 o 21 3 0 44.23 105.92 238.87 o 23 3 0 2.42 -123.18 159.74 o 25 3 0 2930.58 3399.87 362.92 o 27 3 0 3999.54 3688.30 516.32 o 29 3 0 1246.00 1273.89 392.55 o 31 3 0 68.30 191.29 479.61 o 0 4 0 8100.57 9311.44 419.05 o 2 4 0 1564.53 1849.35 288.77 o 4 4 0 3125.77 3228.39 209.72 o 6 4 0 8317.39 8654.52 572.82 o 8 4 0 359.11 175.62 180.92 o 10 4 0 36.64 1.60 92.56 o 12 4 0 5091.93 5971.07 1002.75 o 14 4 0 887.81 892.54 236.15 o 16 4 0 1542.60 1490.46 234.95 o 18 4 0 594.03 752.46 282.70 o 20 4 0 2219.08 1853.03 363.32 o 22 4 0 82.30 418.14 266.36 o 24 4 0 725.85 816.60 326.12 o 26 4 0 0.29 -54.98 259.87 o 28 4 0 30.74 444.32 456.16 o 1 5 0 414.38 245.66 159.98 o 3 5 0 9111.82 8810.42 388.28 o 5 5 0 1258.97 1232.19 202.07 o 7 5 0 4358.18 4206.10 266.28 o 9 5 0 4993.95 4915.68 332.24 o 11 5 0 4601.68 4220.50 321.56 o 13 5 0 4446.23 4553.43 345.38 o 15 5 0 4546.83 3120.45 398.27 o 17 5 0 60.61 -164.13 285.31 o 19 5 0 2334.78 2351.28 678.24 o 21 5 0 2430.52 2428.01 704.10 o 23 5 0 93.98 -44.32 374.14 o 25 5 0 2057.96 2082.41 712.40 o 0 6 0 1334.47 949.74 376.19 o 2 6 0 2.09 25.26 154.96 o 4 6 0 644.94 799.21 376.54 o 6 6 0 5.28 -26.74 264.00 o 8 6 0 2.67 324.52 335.68 o 10 6 0 2073.69 1961.64 378.81 o 12 6 0 1693.92 2243.95 614.78 o 14 6 0 33.84 -309.35 276.75 o 16 6 0 101.54 245.14 408.20 o 18 6 0 26.84 206.21 428.07 o 20 6 0 37.82 229.96 462.18 o -33 1 1 1035.95 674.75 296.49 o -31 1 1 326.16 231.49 221.74 o -29 1 1 3.80 -260.75 173.84 o -27 1 1 119.26 45.13 260.59 o -25 1 1 7551.43 7647.04 465.96 o -23 1 1 5691.30 5957.10 395.78 o -21 1 1 6.37 111.57 149.70 o -19 1 1 5669.17 5538.19 335.99 o -17 1 1 1463.69 1509.46 195.05 o -15 1 1 11926.21 11239.06 400.99 o -13 1 1 405.64 564.29 132.45 o -11 1 1 3953.63 4165.65 242.82 o -9 1 1 6973.12 6696.79 241.78 o -7 1 1 9458.93 9379.77 249.29 o -5 1 1 6773.76 7637.90 212.23 o -3 1 1 2050.22 2054.75 118.32 o -1 1 1 34562.63 36382.63 544.26 o 1 1 1 1955.13 2394.38 200.74 o 3 1 1 122950.36 132299.59 673.11 o 5 1 1 1916.64 2185.38 338.33 o 7 1 1 309.31 169.38 164.23 o 9 1 1 9443.07 9855.95 370.09 o 11 1 1 72008.33 73332.82 1035.58 o 13 1 1 22135.17 23345.97 647.23 o 15 1 1 9979.32 10756.46 488.19 o 17 1 1 5267.29 5775.52 407.59 o 19 1 1 740.53 905.16 243.90 o 21 1 1 19618.03 21220.79 795.94 o 23 1 1 86.61 138.39 189.37 o 25 1 1 258.33 182.10 213.48 o 27 1 1 2625.07 2891.91 350.03 o 29 1 1 4472.54 5473.39 460.28 o 31 1 1 985.25 1179.29 301.30 o 33 1 1 668.71 753.93 292.20 o -32 2 1 1747.50 1624.18 437.35 o -30 2 1 3121.25 3808.02 623.20 o -28 2 1 487.94 131.64 198.16 o -26 2 1 48.46 17.16 163.28 o -24 2 1 17821.47 16258.66 607.69 o -22 2 1 1011.69 875.64 207.93 o -20 2 1 4949.34 5240.83 350.81 o -18 2 1 3271.79 3351.46 275.65 o -16 2 1 1.92 -63.72 103.20 o -14 2 1 1103.12 897.02 154.52 o -12 2 1 3499.29 3389.86 295.41 o -10 2 1 2631.73 2369.68 182.34 o -8 2 1 29.78 53.75 85.47 o -6 2 1 4753.15 4545.04 302.37 o -4 2 1 275.98 330.22 119.37 o -2 2 1 10489.29 9587.36 1081.72 o 2 2 1 6532.07 6877.59 187.94 o 4 2 1 4767.50 4542.21 165.99 o 6 2 1 2048.52 2067.20 162.85 o 8 2 1 13369.60 13076.73 1308.68 o 10 2 1 7229.86 7224.74 1317.50 o 12 2 1 6008.89 6049.79 280.07 o 14 2 1 866.78 953.54 215.68 o 16 2 1 361.06 294.84 135.70 o 18 2 1 759.29 672.96 178.36 o 20 2 1 996.02 682.90 301.18 o 22 2 1 3151.73 2951.11 309.07 o 24 2 1 642.42 868.20 227.06 o 26 2 1 676.66 401.05 199.78 o 28 2 1 2248.01 2075.34 326.14 o 30 2 1 68.53 25.82 208.00 o 32 2 1 800.06 1047.66 308.29 o -31 3 1 2.10 262.70 326.81 o -29 3 1 44.60 -7.69 284.86 o -27 3 1 859.77 724.11 320.47 o -25 3 1 347.95 88.34 280.09 o -23 3 1 9682.91 9190.37 487.72 o -21 3 1 4517.16 5213.06 376.92 o -19 3 1 9084.89 8857.06 432.26 o -17 3 1 895.70 770.11 183.58 o -15 3 1 2263.93 2137.37 225.67 o -13 3 1 165.60 256.83 124.63 o -11 3 1 2507.33 2812.68 229.20 o -9 3 1 15062.88 15849.31 434.46 o -7 3 1 11409.15 12255.55 499.19 o -5 3 1 10526.21 10740.40 343.57 o -3 3 1 432.49 408.40 165.09 o -1 3 1 6942.27 7082.38 322.09 o 1 3 1 503.35 526.79 88.13 o 3 3 1 320.03 510.48 100.07 o 5 3 1 35509.93 37217.09 576.05 o 7 3 1 5348.02 5892.98 412.31 o 9 3 1 3988.29 4336.28 539.09 o 11 3 1 2036.49 566.41 611.73 o 13 3 1 5928.97 5966.51 390.52 o 15 3 1 14289.34 16075.32 507.50 o 17 3 1 9256.18 8711.15 407.69 o 19 3 1 123.24 51.54 143.49 o 21 3 1 1099.59 1356.25 348.92 o 23 3 1 2382.16 2425.98 309.92 o 25 3 1 160.85 350.58 208.88 o 27 3 1 3516.89 4019.01 566.69 o 29 3 1 41.38 -43.99 271.98 o -28 4 1 453.82 744.63 362.78 o -26 4 1 28.63 -26.57 250.85 o -24 4 1 2899.85 2946.23 464.16 o -22 4 1 2110.37 2152.63 487.47 o -20 4 1 490.10 36.08 212.41 o -18 4 1 2259.04 2579.57 381.17 o -16 4 1 1064.10 1499.91 232.31 o -14 4 1 137.79 338.58 190.29 o -12 4 1 15118.25 14803.63 493.68 o -10 4 1 3604.83 3447.46 270.76 o -8 4 1 1084.33 1027.70 174.68 o -6 4 1 13243.22 12697.72 425.79 o -4 4 1 4972.02 5053.87 246.37 o -2 4 1 1945.42 1401.78 288.12 o 0 4 1 7316.71 6433.04 494.59 o 2 4 1 7452.28 6953.15 260.51 o 4 4 1 24.52 -12.82 82.48 o 6 4 1 17202.61 17496.94 471.35 o 8 4 1 7210.20 6756.87 323.68 o 10 4 1 48.33 33.92 108.31 o 12 4 1 9025.46 8756.20 378.60 o 14 4 1 5928.47 5352.14 1291.74 o 16 4 1 3324.16 3423.69 402.52 o 18 4 1 5956.74 5720.48 390.07 o 20 4 1 335.08 364.98 200.98 o 22 4 1 415.55 586.86 275.15 o 24 4 1 5620.92 5126.49 664.00 o 26 4 1 37.49 -135.21 357.60 o 28 4 1 1146.37 1841.07 679.70 o -25 5 1 3.27 -270.49 398.35 o -23 5 1 296.80 240.28 455.12 o -21 5 1 3565.16 4890.89 864.27 o -19 5 1 286.91 528.07 274.50 o -17 5 1 168.48 58.15 206.85 o -15 5 1 893.24 694.92 280.97 o -13 5 1 15250.32 14328.01 1167.49 o -11 5 1 3905.58 3466.96 679.20 o -9 5 1 795.46 883.98 321.86 o -7 5 1 181.55 229.52 130.26 o -5 5 1 2750.83 2647.30 247.78 o -3 5 1 4909.65 4638.69 302.45 o -1 5 1 2272.74 1978.09 290.34 o 1 5 1 2195.01 2428.84 209.12 o 3 5 1 508.52 561.21 136.13 o 5 5 1 2600.26 2712.96 245.96 o 7 5 1 2.22 43.53 112.20 o 9 5 1 2731.05 3100.82 275.50 o 11 5 1 127.95 82.24 146.04 o 13 5 1 47.30 127.41 194.48 o 15 5 1 10788.83 13062.36 1094.67 o 17 5 1 345.81 385.72 370.85 o 19 5 1 1056.07 1146.60 558.31 o 21 5 1 2.56 -168.82 357.44 o 23 5 1 1785.13 2201.95 700.41 o -20 6 1 381.71 473.28 458.76 o -18 6 1 866.32 1085.54 540.46 o -16 6 1 607.46 948.49 534.30 o -14 6 1 79.51 476.51 407.68 o -12 6 1 203.77 -26.76 341.79 o -10 6 1 30.93 151.66 309.45 o -8 6 1 487.28 589.63 356.79 o -6 6 1 358.37 135.37 155.44 o -4 6 1 2488.10 1759.92 319.52 o -2 6 1 3922.36 3533.30 314.08 o 0 6 1 144.58 211.20 207.09 o 2 6 1 460.63 486.64 231.26 o 4 6 1 1322.36 1008.15 390.38 o 6 6 1 1487.03 1391.11 416.75 o 8 6 1 1415.40 1349.29 447.15 o 10 6 1 1015.40 1149.89 328.33 o 12 6 1 2252.23 1919.61 566.31 o 14 6 1 220.67 -301.05 326.40 o 16 6 1 34.21 71.90 358.74 o 18 6 1 1348.86 1738.57 623.79 o -34 0 2 100.95 236.58 318.04 o -32 0 2 2703.08 2475.98 682.77 o -30 0 2 5375.88 5077.23 784.41 o -28 0 2 5.47 -358.52 239.01 o -26 0 2 99.31 17.07 292.81 o -24 0 2 1526.86 1233.40 429.59 o -22 0 2 1978.18 1894.44 449.39 o -20 0 2 230.47 186.10 249.73 o -18 0 2 5.51 -11.58 196.41 o -16 0 2 2577.41 2083.80 372.68 o -14 0 2 3280.25 3929.09 426.82 o -12 0 2 10065.14 8567.50 533.37 o -10 0 2 917.97 770.29 215.10 o -8 0 2 173.93 159.92 155.61 o -6 0 2 486.95 361.52 144.79 o -4 0 2 34153.16 35810.18 577.36 o -2 0 2 2011.96 2152.79 75.36 o 0 0 2 26314.23 28601.25 238.15 o 2 0 2 33610.42 34868.02 1804.02 o 6 0 2 44.43 132.02 148.03 o 8 0 2 1492.61 1427.78 524.65 o 10 0 2 21841.13 25174.27 2809.74 o 12 0 2 9013.08 8633.42 567.31 o 14 0 2 6816.49 5278.47 495.63 o 16 0 2 790.82 1066.89 312.97 o 18 0 2 2100.37 1540.56 372.51 o 20 0 2 8447.76 7605.83 689.31 o 22 0 2 5365.34 4697.46 623.24 o 24 0 2 21816.66 21259.27 1223.04 o 26 0 2 13334.64 12661.27 1023.29 o 28 0 2 341.74 683.27 432.49 o 30 0 2 4949.19 4160.00 765.74 o 32 0 2 7517.44 7683.91 1003.63 o -33 1 2 418.95 524.56 280.10 o -31 1 2 1585.17 1441.26 314.70 o -29 1 2 927.14 1278.52 282.67 o -27 1 2 1246.02 1262.37 268.84 o -25 1 2 27405.53 26615.02 768.05 o -23 1 2 4.50 5.97 147.66 o -21 1 2 11727.99 10358.63 445.93 o -19 1 2 5413.76 5829.98 382.61 o -17 1 2 1139.01 993.36 174.01 o -15 1 2 14526.89 13316.18 568.52 o -13 1 2 1427.21 958.37 148.08 o -11 1 2 5569.90 5599.09 248.84 o -9 1 2 3670.11 3676.49 192.33 o -7 1 2 817.29 825.12 91.66 o -5 1 2 2782.02 2576.22 226.09 o -3 1 2 1452.93 1267.86 122.54 o -1 1 2 477.82 196.79 117.52 o 3 1 2 85991.46 87378.65 1166.49 o 5 1 2 13892.31 13734.52 315.49 o 9 1 2 29158.15 28088.12 611.04 o 11 1 2 1.71 210.31 141.53 o 13 1 2 34500.93 34406.79 1477.09 o 15 1 2 3919.26 3408.20 314.94 o 17 1 2 48.29 -102.61 135.42 o 19 1 2 1671.73 1656.22 288.88 o 21 1 2 207.04 62.38 176.97 o 23 1 2 1052.94 600.03 402.86 o 25 1 2 521.80 838.95 282.74 o 27 1 2 15.66 161.02 281.25 o 29 1 2 564.83 318.31 214.02 o 31 1 2 2.59 -64.07 209.85 o 33 1 2 3.33 -294.20 220.22 o -32 2 2 1248.23 1329.60 463.82 o -30 2 2 1169.28 1471.40 314.33 o -28 2 2 2.62 127.19 187.17 o -26 2 2 58.75 29.03 183.68 o -24 2 2 2657.13 3205.90 328.99 o -22 2 2 2834.51 3094.17 306.90 o -20 2 2 3185.22 3290.77 293.31 o -18 2 2 926.17 1075.00 188.45 o -16 2 2 438.61 458.07 147.01 o -14 2 2 886.60 1440.15 180.89 o -12 2 2 17143.14 18163.67 445.73 o -10 2 2 57.08 31.83 75.12 o -8 2 2 742.36 736.81 186.96 o -6 2 2 716.61 587.66 247.85 o -4 2 2 1030.05 1370.95 237.11 o -2 2 2 8203.23 8746.82 242.82 o 0 2 2 3159.19 3825.99 130.36 o 2 2 2 7202.91 6832.21 179.44 o 4 2 2 540.89 585.63 113.92 o 6 2 2 9648.62 9217.73 389.40 o 8 2 2 1189.00 1121.67 398.46 o 10 2 2 901.55 1112.21 272.33 o 12 2 2 197.73 193.19 101.72 o 14 2 2 16625.42 16279.03 866.77 o 16 2 2 3499.66 3561.99 458.25 o 18 2 2 597.44 739.31 181.30 o 20 2 2 1515.64 1422.04 229.60 o 22 2 2 1944.35 2107.39 279.46 o 24 2 2 1053.64 1337.24 255.68 o 26 2 2 2527.47 2220.16 326.22 o 28 2 2 474.26 396.85 224.22 o 30 2 2 336.41 645.69 256.14 o 32 2 2 1637.57 1927.69 364.81 o -31 3 2 844.23 1101.15 405.27 o -29 3 2 7.68 223.67 302.37 o -27 3 2 1117.33 1005.50 348.32 o -25 3 2 5539.94 4734.79 522.17 o -23 3 2 669.31 311.98 304.97 o -21 3 2 2224.17 2534.48 289.07 o -19 3 2 280.29 157.91 144.50 o -17 3 2 22.87 -48.92 115.69 o -15 3 2 9392.00 8914.81 520.67 o -13 3 2 5525.68 5566.61 258.49 o -11 3 2 1099.58 1330.67 293.24 o -9 3 2 7637.35 6621.05 525.90 o -7 3 2 9624.20 9321.32 1209.08 o -3 3 2 19891.33 19078.58 447.44 o -1 3 2 6627.84 6060.38 323.95 o 1 3 2 4492.22 4581.95 193.57 o 3 3 2 13679.33 13602.08 301.36 o 7 3 2 570.40 399.25 111.23 o 9 3 2 2215.03 2177.06 303.64 o 11 3 2 5784.44 5457.63 706.85 o 13 3 2 294.69 197.27 125.63 o 15 3 2 2510.12 2070.14 488.95 o 17 3 2 442.75 559.31 234.34 o 19 3 2 283.94 445.74 167.80 o 21 3 2 1283.82 1264.23 244.22 o 23 3 2 3792.27 4318.30 429.79 o 25 3 2 260.47 218.51 203.35 o 27 3 2 2419.81 2728.12 363.80 o 29 3 2 111.26 287.33 302.30 o -28 4 2 34.25 -94.38 284.74 o -26 4 2 642.02 408.65 309.74 o -24 4 2 38.11 -20.48 257.29 o -22 4 2 410.69 349.32 272.74 o -20 4 2 563.74 460.00 257.59 o -18 4 2 1363.47 1507.37 318.38 o -16 4 2 174.13 115.77 201.41 o -14 4 2 347.67 323.33 191.84 o -12 4 2 6641.74 6796.54 363.47 o -10 4 2 5317.67 5735.47 334.73 o -8 4 2 2834.65 2431.17 317.00 o -6 4 2 3052.17 3324.54 542.45 o -4 4 2 1019.72 1121.64 193.46 o -2 4 2 4857.29 5074.26 234.33 o 0 4 2 2854.14 2777.00 184.80 o 2 4 2 143.52 328.92 101.88 o 4 4 2 695.96 698.01 113.81 o 6 4 2 1423.65 1651.27 235.57 o 8 4 2 1415.92 1126.63 230.36 o 10 4 2 193.23 264.54 118.67 o 12 4 2 5267.19 5863.22 423.11 o 14 4 2 463.35 374.34 287.41 o 16 4 2 5431.94 6228.87 477.18 o 18 4 2 3466.36 3348.95 319.69 o 20 4 2 2059.75 2692.66 415.75 o 22 4 2 143.25 164.77 228.36 o 24 4 2 22.86 -53.62 351.96 o 26 4 2 3395.22 3149.75 776.26 o 28 4 2 314.94 622.00 547.81 o -25 5 2 263.44 168.78 484.40 o -23 5 2 674.64 1407.37 640.67 o -21 5 2 846.77 1045.78 358.81 o -19 5 2 58.97 -120.33 224.90 o -17 5 2 2.29 51.83 229.26 o -15 5 2 34.08 271.47 175.80 o -13 5 2 1781.97 1624.64 254.72 o -11 5 2 1253.41 1394.22 243.63 o -9 5 2 304.29 324.14 165.03 o -7 5 2 562.39 424.82 164.04 o -5 5 2 378.51 233.49 152.65 o -3 5 2 15.54 44.07 135.81 o -1 5 2 78.06 20.25 103.67 o 1 5 2 1165.18 1495.71 176.54 o 3 5 2 78.09 38.88 108.68 o 5 5 2 504.98 337.80 128.53 o 7 5 2 594.05 465.36 140.02 o 9 5 2 355.72 276.74 150.39 o 11 5 2 2882.24 3333.71 600.85 o 13 5 2 5347.40 5392.08 745.34 o 15 5 2 3672.07 4962.65 751.56 o 17 5 2 1993.83 2170.00 613.37 o 19 5 2 319.88 -67.65 368.17 o 21 5 2 1180.56 1736.73 623.13 o 23 5 2 2169.45 3038.69 769.66 o -20 6 2 259.11 239.02 472.56 o -18 6 2 4539.68 4999.99 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