# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 9 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 984.54 _exptl_crystal_F_000 2432.00 _reflns_d_resolution_high 0.7965 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 42.1520 _cell_length_b 7.6430 _cell_length_c 12.4350 _cell_angle_alpha 90.000 _cell_angle_beta 93.030 _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 29.33 -24.90 12.45 o 4 0 0 221401.31 238242.83 5066.95 o 6 0 0 31.34 31.37 62.21 o 10 0 0 0.88 -13.04 117.38 o 12 0 0 22799.94 21342.64 473.18 o 14 0 0 271.26 70.79 160.43 o 16 0 0 6501.54 6072.71 309.32 o 18 0 0 693.70 844.45 265.59 o 20 0 0 25760.68 22591.92 569.21 o 22 0 0 275.37 331.85 205.22 o 24 0 0 155746.61 147864.20 1996.00 o 26 0 0 0.23 1119.70 818.04 o 28 0 0 113650.77 104287.49 2076.99 o 30 0 0 0.18 -213.72 426.40 o 32 0 0 68869.57 64809.05 1678.61 o 34 0 0 97.10 468.93 529.10 o 36 0 0 64675.95 62023.47 1703.51 o 38 0 0 782.97 2342.58 672.27 o 40 0 0 6140.64 6273.52 801.96 o 42 0 0 83.26 1237.69 667.09 o 44 0 0 2392.31 1994.00 737.63 o 46 0 0 41.64 214.75 676.42 o 48 0 0 189.48 263.51 707.55 o 50 0 0 102.35 -125.53 721.03 o 52 0 0 2386.31 2356.07 879.77 o 1 1 0 71999.42 74997.23 862.30 o 3 1 0 81594.63 87411.04 910.55 o 5 1 0 33436.12 34833.70 1170.83 o 7 1 0 68694.34 72280.32 1543.36 o 9 1 0 15337.30 15700.49 357.29 o 11 1 0 58500.70 61187.90 1236.14 o 13 1 0 4359.10 4243.76 171.00 o 15 1 0 18849.64 18107.23 622.94 o 17 1 0 6839.86 6379.12 226.20 o 19 1 0 2375.57 2228.57 169.34 o 21 1 0 36836.84 35085.76 1934.25 o 23 1 0 14592.86 14247.82 989.36 o 25 1 0 23255.62 21130.17 1250.81 o 27 1 0 5261.05 5497.14 447.16 o 29 1 0 18198.42 16723.95 646.82 o 31 1 0 12271.29 11361.98 582.51 o 33 1 0 35597.34 30422.12 1617.92 o 35 1 0 15912.67 15965.33 723.61 o 37 1 0 39.61 -690.27 430.55 o 39 1 0 447.17 551.97 422.05 o 41 1 0 146.42 -99.07 443.00 o 43 1 0 2393.63 1535.11 519.62 o 45 1 0 15.22 315.43 491.78 o 47 1 0 423.80 798.78 742.30 o 49 1 0 28.14 -235.10 1155.73 o 51 1 0 19.49 -149.92 542.43 o 0 2 0 24.35 -244.99 224.61 o 2 2 0 549080.94 611796.69 11654.78 o 4 2 0 0.11 101.86 142.45 o 6 2 0 11197.88 12419.37 362.68 o 8 2 0 10.92 -77.67 134.16 o 10 2 0 15796.69 14155.58 602.25 o 12 2 0 98.47 11.39 122.57 o 14 2 0 12510.45 12298.30 283.32 o 16 2 0 198.21 153.94 124.11 o 18 2 0 2098.72 2153.00 213.39 o 20 2 0 139.69 138.98 136.07 o 22 2 0 15379.54 14807.23 977.08 o 24 2 0 32.76 164.11 167.56 o 26 2 0 52775.74 50442.50 4350.02 o 28 2 0 12.32 52.07 262.44 o 30 2 0 17699.46 17223.66 2315.09 o 32 2 0 6.44 302.94 393.21 o 34 2 0 33692.72 31477.46 4314.79 o 36 2 0 248.23 -269.46 387.86 o 38 2 0 11118.14 12281.10 1479.42 o 40 2 0 21.87 152.20 456.50 o 42 2 0 2541.62 3376.39 578.44 o 44 2 0 34.67 -11.01 505.08 o 46 2 0 907.73 1277.61 857.98 o 48 2 0 127.30 -294.27 925.41 o 50 2 0 157.99 37.13 576.22 o 1 3 0 53305.43 52743.37 1362.52 o 3 3 0 13809.30 13928.43 456.74 o 5 3 0 79084.98 81407.56 1085.43 o 7 3 0 204.20 351.18 192.69 o 9 3 0 92279.02 94320.06 1207.39 o 11 3 0 7925.84 8244.33 380.76 o 13 3 0 60442.89 58071.99 1013.81 o 15 3 0 27835.35 25425.92 748.54 o 17 3 0 16318.00 16581.62 698.85 o 19 3 0 36819.03 37544.88 2247.51 o 21 3 0 172.77 353.40 168.21 o 23 3 0 26532.49 26804.27 1506.13 o 25 3 0 1108.72 1170.91 199.11 o 27 3 0 6900.06 6677.96 638.19 o 29 3 0 776.59 1021.05 305.75 o 31 3 0 33687.21 36557.88 3607.76 o 33 3 0 7398.94 8191.80 2060.39 o 35 3 0 289.39 497.65 450.04 o 37 3 0 7517.89 7741.38 635.96 o 39 3 0 386.33 937.53 498.43 o 41 3 0 1839.48 2071.58 558.25 o 43 3 0 1786.66 2188.23 548.62 o 45 3 0 2938.99 3529.94 633.67 o 47 3 0 893.11 773.70 586.61 o 49 3 0 624.08 -453.77 598.98 o 0 4 0 94866.05 105933.95 2999.30 o 2 4 0 43.21 104.91 249.83 o 4 4 0 61556.18 64324.14 1032.29 o 6 4 0 60.23 376.01 236.92 o 8 4 0 23.76 42.61 228.00 o 10 4 0 10.81 176.25 246.38 o 12 4 0 13874.73 14522.13 513.92 o 14 4 0 15.60 -87.94 250.00 o 16 4 0 10.15 231.70 170.10 o 18 4 0 8.91 11.03 174.46 o 20 4 0 4050.56 4089.61 422.05 o 22 4 0 12.43 -81.97 167.72 o 24 4 0 19150.53 20079.33 1018.71 o 26 4 0 35.05 -177.18 273.42 o 28 4 0 9304.54 8630.67 1108.23 o 30 4 0 1.07 235.00 310.73 o 32 4 0 6628.52 7930.75 974.69 o 34 4 0 14.52 -54.05 451.38 o 36 4 0 4057.35 5679.03 1159.88 o 38 4 0 1.37 289.90 723.63 o 40 4 0 1045.85 956.17 538.12 o 42 4 0 17.46 26.83 537.70 o 44 4 0 99.72 576.63 597.63 o 46 4 0 1.10 -14.25 577.12 o 48 4 0 2.13 -814.92 606.64 o 1 5 0 198.09 3.54 303.49 o 3 5 0 3541.68 3250.34 375.83 o 5 5 0 256.88 329.30 307.82 o 7 5 0 10638.72 11017.35 1165.79 o 9 5 0 5592.47 5454.70 412.84 o 11 5 0 16115.85 15686.92 937.16 o 13 5 0 15653.64 14901.24 924.28 o 15 5 0 14289.90 14667.52 573.64 o 17 5 0 17487.99 16621.16 555.09 o 19 5 0 7399.21 7435.29 474.84 o 21 5 0 12525.62 11940.66 445.04 o 23 5 0 3084.87 2752.92 419.13 o 25 5 0 109.59 16.91 272.76 o 27 5 0 463.52 180.76 283.52 o 29 5 0 8981.53 8259.61 775.99 o 31 5 0 320.63 585.94 488.76 o 33 5 0 550.55 954.09 437.51 o 35 5 0 1351.41 1492.83 488.56 o 37 5 0 162.19 330.95 475.37 o 39 5 0 811.58 939.73 521.42 o 41 5 0 1379.40 1734.69 569.10 o 43 5 0 608.39 130.94 1132.91 o 45 5 0 1818.35 1522.72 641.83 o 0 6 0 20.43 147.32 509.39 o 2 6 0 238.89 54.25 398.28 o 4 6 0 100.44 46.61 398.14 o 6 6 0 0.38 -5.86 332.07 o 8 6 0 6.15 63.40 316.23 o 10 6 0 1364.58 1255.68 363.94 o 12 6 0 15.52 114.47 336.81 o 14 6 0 954.91 969.32 370.10 o 16 6 0 5.63 231.16 416.26 o 18 6 0 3.76 -172.68 215.89 o 20 6 0 26.91 188.56 231.66 o 22 6 0 778.80 788.62 272.37 o 24 6 0 112.05 204.27 279.05 o 26 6 0 324.00 466.05 311.74 o 28 6 0 7.18 -43.10 295.82 o 30 6 0 49.10 -95.70 330.26 o 32 6 0 1.61 -68.97 326.45 o 34 6 0 453.29 146.11 404.21 o 36 6 0 0.50 -177.51 428.70 o 38 6 0 10.78 1141.65 502.57 o 40 6 0 51.49 169.47 510.01 o 1 7 0 1115.33 1020.33 522.95 o 3 7 0 2695.65 2548.18 578.06 o 5 7 0 503.30 502.52 504.20 o 7 7 0 7511.16 8327.14 606.17 o 9 7 0 3143.77 3625.67 496.18 o 11 7 0 10128.05 10023.22 634.48 o 13 7 0 6996.27 8160.42 588.98 o 15 7 0 9759.95 10907.44 637.96 o 17 7 0 7218.37 6912.23 439.82 o 19 7 0 8842.06 9145.65 638.82 o 21 7 0 6296.14 6063.18 434.60 o 23 7 0 14.31 393.88 451.03 o 25 7 0 2967.95 3379.51 384.70 o 27 7 0 340.84 337.72 384.29 o 29 7 0 901.78 987.30 357.45 o 31 7 0 47.94 -203.90 348.45 o 33 7 0 173.42 316.13 434.56 o 35 7 0 595.79 299.83 583.05 o 0 8 0 11869.96 12365.48 1310.31 o 2 8 0 10.98 -2.35 521.53 o 4 8 0 3629.48 4045.82 706.19 o 6 8 0 4.83 351.39 543.85 o 8 8 0 4232.18 4257.45 684.37 o 10 8 0 4.34 -177.02 521.10 o 12 8 0 1450.18 995.95 594.40 o 14 8 0 46.10 -240.69 783.28 o 16 8 0 377.94 69.29 294.02 o 18 8 0 26.28 278.71 298.65 o 20 8 0 17.49 -116.80 285.55 o 22 8 0 39.92 236.54 885.99 o 24 8 0 1488.60 1466.97 981.44 o 26 8 0 0.40 -313.53 387.95 o 28 8 0 2394.15 2435.54 483.94 o 1 9 0 1012.49 200.18 566.46 o 3 9 0 733.24 759.88 625.39 o 5 9 0 1535.03 1318.47 657.24 o 7 9 0 9.44 120.89 597.51 o 9 9 0 1345.58 1627.48 686.96 o 11 9 0 46.62 -45.34 648.46 o 13 9 0 799.60 758.38 962.76 o 15 9 0 314.77 392.66 399.20 o 17 9 0 1564.26 1754.01 440.62 o -51 1 1 549.39 183.77 564.46 o -49 1 1 251.17 -577.33 517.21 o -47 1 1 1652.44 2091.00 567.07 o -45 1 1 9.76 280.13 606.91 o -43 1 1 1748.26 1511.75 529.05 o -41 1 1 1211.50 1579.42 1666.68 o -39 1 1 2317.80 1783.25 484.74 o -37 1 1 13282.64 13830.51 692.02 o -35 1 1 14939.61 13417.28 929.04 o -33 1 1 8548.21 8076.02 892.73 o -31 1 1 4132.33 4315.26 654.12 o -29 1 1 15325.28 14033.86 1492.39 o -27 1 1 12755.32 11876.65 1201.38 o -25 1 1 31712.48 26504.98 1521.96 o -23 1 1 26910.57 25007.94 1330.18 o -21 1 1 31416.33 28448.30 1240.18 o -19 1 1 47745.29 44870.03 1784.20 o -17 1 1 6509.22 6178.88 202.97 o -15 1 1 38146.14 38789.61 1387.38 o -13 1 1 24.46 67.41 126.83 o -11 1 1 10869.76 11087.42 487.89 o -9 1 1 5323.20 5469.31 163.06 o -7 1 1 783.78 795.22 89.37 o -5 1 1 27745.12 28777.76 324.72 o -3 1 1 7250.00 7610.57 191.83 o -1 1 1 65440.47 65227.05 1196.96 o 1 1 1 36186.93 38067.77 560.49 o 3 1 1 74408.74 77216.15 2066.02 o 5 1 1 63421.24 68582.79 733.77 o 7 1 1 81023.00 86719.73 1750.25 o 9 1 1 100248.80 101895.62 3007.12 o 11 1 1 97017.00 98323.83 3127.23 o 13 1 1 100792.48 98493.49 2293.18 o 15 1 1 24815.08 25123.68 646.60 o 17 1 1 23076.73 21813.23 612.42 o 19 1 1 2763.83 2883.88 198.01 o 21 1 1 9.97 142.10 154.86 o 23 1 1 953.42 916.72 184.85 o 25 1 1 5468.89 5189.99 285.53 o 27 1 1 5047.04 4714.53 288.96 o 29 1 1 521.13 503.50 254.36 o 31 1 1 25515.78 26195.07 2668.86 o 33 1 1 8075.63 9774.79 582.55 o 35 1 1 4363.24 4315.92 646.34 o 37 1 1 4429.47 4245.61 1069.10 o 39 1 1 4941.08 5322.21 535.31 o 41 1 1 5466.65 6207.48 669.16 o 43 1 1 2808.09 3306.28 703.92 o 45 1 1 4286.94 4651.75 594.48 o 47 1 1 2270.76 1789.24 548.28 o 49 1 1 1677.94 2193.15 874.06 o 51 1 1 223.45 -843.06 524.79 o -50 2 1 13.11 1189.29 606.22 o -48 2 1 1191.07 1496.46 567.43 o -46 2 1 4.24 -749.87 499.85 o -44 2 1 944.29 702.13 704.43 o -42 2 1 22.60 121.79 485.27 o -40 2 1 7205.87 5872.91 606.68 o -38 2 1 80.25 -313.37 507.32 o -36 2 1 1215.18 1967.61 467.01 o -34 2 1 29.32 -243.08 394.51 o -32 2 1 9440.66 9701.62 1419.76 o -30 2 1 108.39 72.74 608.99 o -28 2 1 2269.78 2202.40 307.84 o -26 2 1 57.94 20.72 243.29 o -24 2 1 1374.29 1288.93 183.17 o -22 2 1 392.33 430.38 159.88 o -20 2 1 27307.18 26029.00 1330.63 o -18 2 1 196.53 139.67 117.05 o -16 2 1 31480.06 31005.77 960.46 o -14 2 1 48.30 8.87 133.24 o -12 2 1 8603.47 8116.04 360.88 o -10 2 1 38.72 -107.61 170.94 o -8 2 1 499.20 754.94 174.92 o -6 2 1 59.96 -277.56 231.70 o -4 2 1 311381.78 356364.44 3493.24 o -2 2 1 55.19 -27.91 127.22 o 0 2 1 7066.03 7091.57 222.66 o 2 2 1 6.23 50.89 122.60 o 4 2 1 57380.35 63712.64 1788.06 o 6 2 1 15.89 -350.57 175.28 o 8 2 1 6839.93 6849.61 236.72 o 10 2 1 0.03 -97.13 107.32 o 12 2 1 8942.41 9147.70 295.94 o 14 2 1 0.70 121.79 138.15 o 16 2 1 22309.40 21556.64 832.58 o 18 2 1 77.82 -31.78 121.22 o 20 2 1 37720.60 38472.69 2462.85 o 22 2 1 26.00 -31.99 144.98 o 24 2 1 4233.18 4158.18 253.82 o 26 2 1 23.26 -4.25 187.41 o 28 2 1 12555.32 11616.06 772.39 o 30 2 1 4.92 -132.60 282.33 o 32 2 1 9259.76 9823.12 1568.12 o 34 2 1 419.78 697.78 423.92 o 36 2 1 742.66 995.10 463.23 o 38 2 1 24.56 301.43 455.83 o 40 2 1 96.90 -157.79 460.52 o 42 2 1 9.63 -207.43 477.28 o 44 2 1 445.86 1331.70 813.89 o 46 2 1 32.13 -853.68 622.48 o 48 2 1 934.50 2087.58 604.99 o 50 2 1 32.36 1196.17 611.63 o -49 3 1 1582.47 1774.06 661.28 o -47 3 1 431.47 350.40 583.56 o -45 3 1 3227.70 3884.80 1456.59 o -43 3 1 28.29 -247.41 522.65 o -41 3 1 3173.65 3522.98 940.46 o -39 3 1 6639.13 6753.50 1468.01 o -37 3 1 1477.93 1276.61 1003.22 o -35 3 1 10799.67 12022.83 694.98 o -33 3 1 6252.64 5847.99 914.52 o -31 3 1 6906.26 6867.24 552.00 o -29 3 1 582.63 243.08 294.10 o -27 3 1 18019.42 19452.94 2170.11 o -25 3 1 2391.53 2160.53 315.97 o -23 3 1 17954.97 16710.14 903.86 o -21 3 1 17770.50 17327.92 724.91 o -19 3 1 2336.87 2344.88 198.26 o -17 3 1 54738.80 54509.58 3764.42 o -15 3 1 4829.97 4667.82 245.53 o -13 3 1 66114.07 65252.11 2923.63 o -11 3 1 21620.49 22369.84 590.33 o -9 3 1 28578.39 29366.46 1099.20 o -7 3 1 55099.01 56460.43 1030.17 o -5 3 1 13098.31 12941.13 411.19 o -3 3 1 98801.19 103622.45 1332.24 o -1 3 1 4.76 33.83 201.94 o 1 3 1 90848.27 94941.99 1212.00 o 3 3 1 7780.46 8130.91 470.56 o 5 3 1 40446.01 40100.91 668.18 o 7 3 1 26609.77 26838.00 545.24 o 9 3 1 23968.96 24629.94 526.63 o 11 3 1 67464.88 63274.00 938.42 o 13 3 1 5988.65 6060.77 278.77 o 15 3 1 63218.87 63678.65 2655.23 o 17 3 1 4615.73 4374.02 255.23 o 19 3 1 20679.14 19161.64 1891.40 o 21 3 1 9209.24 10163.16 735.10 o 23 3 1 6763.78 6437.84 340.19 o 25 3 1 8662.02 9259.75 343.71 o 27 3 1 10841.07 11140.57 998.01 o 29 3 1 41735.65 39232.07 3146.52 o 31 3 1 222.19 529.61 324.61 o 33 3 1 5693.31 6186.04 558.76 o 35 3 1 2551.93 2441.79 497.99 o 37 3 1 1827.13 2451.97 674.87 o 39 3 1 2706.00 3962.12 601.35 o 41 3 1 156.92 287.12 548.82 o 43 3 1 3163.04 3780.26 627.52 o 45 3 1 388.52 -192.05 519.50 o 47 3 1 3046.80 4544.72 838.79 o 49 3 1 370.59 343.14 637.57 o -48 4 1 1.22 -192.27 631.80 o -46 4 1 2963.33 3432.91 1294.23 o -44 4 1 170.42 224.96 563.76 o -42 4 1 11139.06 13198.53 2120.57 o -40 4 1 0.02 784.57 519.75 o -38 4 1 15329.19 18336.96 2709.84 o -36 4 1 97.03 275.57 478.95 o -34 4 1 11686.37 14359.42 817.52 o -32 4 1 26.09 292.83 432.90 o -30 4 1 25030.12 25011.22 3313.19 o -28 4 1 2.00 -286.97 291.20 o -26 4 1 659.76 869.81 296.05 o -24 4 1 326.56 686.05 287.35 o -22 4 1 8910.69 8358.70 387.99 o -20 4 1 491.67 663.49 179.04 o -18 4 1 51526.51 49565.90 2825.08 o -16 4 1 167.15 171.50 254.17 o -14 4 1 107751.88 106438.96 4881.04 o -12 4 1 5.09 -225.02 249.00 o -10 4 1 23162.36 22009.14 618.36 o -8 4 1 240.35 -14.53 245.96 o -6 4 1 336970.91 358055.41 7770.27 o -4 4 1 34.92 180.91 245.87 o -2 4 1 126634.73 124168.11 1635.95 o 0 4 1 71.59 171.28 293.70 o 2 4 1 35123.15 33962.54 719.79 o 4 4 1 133.20 -13.49 232.98 o 6 4 1 8137.44 8719.39 418.72 o 8 4 1 0.24 25.10 234.67 o 10 4 1 21963.16 20940.39 802.23 o 12 4 1 28.53 109.28 184.95 o 14 4 1 58194.06 52323.85 1886.17 o 16 4 1 7.97 7.44 186.17 o 18 4 1 94315.63 87221.95 3476.66 o 20 4 1 54.13 -96.76 191.31 o 22 4 1 80464.17 77390.56 7253.60 o 24 4 1 40.41 -28.90 192.19 o 26 4 1 23721.39 24563.20 1980.97 o 28 4 1 1.92 207.49 291.42 o 30 4 1 37730.83 39497.77 4067.69 o 32 4 1 352.32 592.41 322.76 o 34 4 1 3198.48 3632.51 559.71 o 36 4 1 41.48 -7.65 445.50 o 38 4 1 233.93 -18.47 473.84 o 40 4 1 5.43 161.66 518.28 o 42 4 1 989.46 594.39 602.25 o 44 4 1 17.03 -149.23 840.86 o 46 4 1 2839.86 3774.27 744.38 o -45 5 1 93.64 484.69 644.44 o -43 5 1 1419.84 1520.66 621.45 o -41 5 1 1633.58 2411.07 615.60 o -39 5 1 2113.95 2827.33 923.34 o -37 5 1 3833.82 4118.26 968.47 o -35 5 1 855.01 397.54 463.21 o -33 5 1 1307.17 1339.20 463.29 o -31 5 1 32.81 -124.37 539.65 o -29 5 1 941.95 773.95 330.67 o -27 5 1 4295.64 4222.42 404.46 o -25 5 1 1368.53 1279.32 318.26 o -23 5 1 1034.87 1165.32 301.88 o -21 5 1 20.76 -40.61 171.56 o -19 5 1 6701.49 6005.48 837.61 o -17 5 1 3933.45 4240.08 390.85 o -15 5 1 18524.16 16464.97 1812.84 o -13 5 1 12027.89 11900.56 543.09 o -11 5 1 19773.31 19194.04 1021.41 o -9 5 1 13316.70 13517.32 571.87 o -7 5 1 8298.83 7987.12 480.89 o -5 5 1 16638.53 17112.98 855.35 o -3 5 1 8356.30 8888.94 519.45 o -1 5 1 15426.66 16236.50 852.79 o 1 5 1 1715.66 2096.28 407.43 o 3 5 1 6082.51 6081.63 420.09 o 5 5 1 736.46 454.75 298.18 o 7 5 1 161.72 329.43 272.20 o 9 5 1 1449.81 1930.14 341.96 o 11 5 1 261.42 201.65 283.01 o 13 5 1 9579.71 8904.38 386.14 o 15 5 1 3570.34 3401.07 285.83 o 17 5 1 9243.97 8420.97 389.99 o 19 5 1 7777.86 7428.70 356.20 o 21 5 1 6846.07 6017.65 499.42 o 23 5 1 1294.58 1335.23 266.66 o 25 5 1 6048.93 6002.74 321.59 o 27 5 1 21462.31 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