# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' mm in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 981.26 _exptl_crystal_F_000 3520.00 _reflns_d_resolution_high 0.7491 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 23.1640 _cell_length_b 10.4740 _cell_length_c 22.7770 _cell_angle_alpha 90.000 _cell_angle_beta 112.494 _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 293967.19 284990.00 3293.75 o 4 0 0 3455.31 3411.48 136.42 o 6 0 0 9761.17 9885.18 252.75 o 8 0 0 6270.22 7183.97 186.98 o 10 0 0 34861.08 33427.52 396.91 o 12 0 0 68571.09 70163.83 677.97 o 14 0 0 13902.18 13525.07 331.32 o 16 0 0 54203.11 51008.02 750.81 o 18 0 0 1358.24 1230.60 218.65 o 20 0 0 27006.41 25222.16 883.94 o 22 0 0 5.47 -78.49 107.46 o 24 0 0 708.25 512.98 194.35 o 26 0 0 772.43 487.75 222.39 o 1 1 0 653880.31 563881.94 23410.37 o 3 1 0 17143.34 18316.97 327.97 o 5 1 0 66809.33 69160.89 664.82 o 7 1 0 45308.68 44607.69 379.71 o 9 1 0 2515.28 2058.81 84.04 o 11 1 0 12254.11 14015.19 302.64 o 13 1 0 87008.52 90130.02 744.77 o 15 1 0 3570.68 3550.84 140.04 o 17 1 0 3949.98 4186.21 484.02 o 19 1 0 14900.13 14715.59 459.19 o 21 1 0 1809.44 1420.37 397.59 o 23 1 0 1836.89 1893.61 227.50 o 25 1 0 119.79 199.61 146.70 o 0 2 0 131756.92 129407.27 1068.77 o 2 2 0 18754.85 19416.62 205.71 o 4 2 0 18828.40 18838.81 226.35 o 6 2 0 181489.47 179355.31 1761.97 o 8 2 0 66804.58 67325.48 535.05 o 10 2 0 164.14 122.11 45.32 o 12 2 0 266.17 539.47 62.70 o 14 2 0 11103.59 11347.01 235.47 o 16 2 0 780.11 836.32 220.69 o 18 2 0 5399.58 5338.33 268.58 o 20 2 0 630.98 559.28 124.73 o 22 2 0 19978.54 19181.02 583.66 o 24 2 0 19789.57 19169.92 617.06 o 26 2 0 258.63 282.98 211.17 o 1 3 0 84096.30 81206.61 540.30 o 3 3 0 774.25 967.48 60.26 o 5 3 0 100175.62 99074.55 1204.81 o 7 3 0 73670.14 68703.11 1260.93 o 9 3 0 23565.07 22928.47 392.13 o 11 3 0 524.99 608.19 62.84 o 13 3 0 8384.11 8546.20 200.83 o 15 3 0 408.25 443.20 67.18 o 17 3 0 243.38 180.12 70.51 o 19 3 0 66.07 129.50 67.61 o 21 3 0 7511.60 7887.86 817.60 o 23 3 0 28874.93 27726.36 1529.14 o 25 3 0 9419.19 10134.18 470.76 o 0 4 0 23944.57 23650.70 351.83 o 2 4 0 16065.19 16056.67 201.37 o 4 4 0 18719.02 19019.59 417.14 o 6 4 0 19400.65 18557.23 284.14 o 8 4 0 45018.97 45022.71 1116.01 o 10 4 0 56077.59 57911.05 628.76 o 12 4 0 7180.50 7390.57 205.69 o 14 4 0 14.23 38.67 41.24 o 16 4 0 28.54 83.23 56.95 o 18 4 0 362.69 260.53 96.44 o 20 4 0 12702.54 13136.42 461.67 o 22 4 0 13004.89 12890.60 643.33 o 24 4 0 12139.88 11689.06 494.79 o 26 4 0 695.48 685.85 249.48 o 1 5 0 117.40 267.48 122.26 o 3 5 0 4719.17 4929.20 121.03 o 5 5 0 473.18 519.67 59.47 o 7 5 0 8422.59 9075.75 479.69 o 9 5 0 57587.75 59908.91 652.54 o 11 5 0 42789.99 42738.52 554.91 o 13 5 0 7675.27 7862.97 207.94 o 15 5 0 1587.32 1472.91 112.33 o 17 5 0 895.43 815.31 136.29 o 19 5 0 16099.99 15321.63 641.93 o 21 5 0 1121.96 1468.17 268.17 o 23 5 0 1284.50 1070.84 216.78 o 25 5 0 391.28 412.45 152.78 o 0 6 0 50026.49 49031.42 646.49 o 2 6 0 38982.68 38055.00 395.25 o 4 6 0 11964.75 12824.83 219.78 o 6 6 0 154385.08 158621.23 1108.29 o 8 6 0 11248.18 11428.50 261.29 o 10 6 0 57955.79 59297.59 983.18 o 12 6 0 553.93 643.68 91.00 o 14 6 0 412.20 515.12 77.53 o 16 6 0 4431.28 4231.56 209.82 o 18 6 0 3455.27 3178.54 441.97 o 20 6 0 1644.91 1633.20 228.46 o 22 6 0 16673.29 16381.80 572.29 o 24 6 0 10070.35 10723.15 489.97 o 1 7 0 2172.45 2210.13 98.59 o 3 7 0 37092.10 37716.45 443.32 o 5 7 0 14118.84 14019.58 271.76 o 7 7 0 70946.71 72818.08 676.12 o 9 7 0 82.45 133.22 43.28 o 11 7 0 2750.88 2765.85 157.42 o 13 7 0 20818.13 21106.05 426.11 o 15 7 0 124.75 64.33 62.96 o 17 7 0 16157.27 15693.17 493.44 o 19 7 0 13.11 56.80 98.58 o 21 7 0 9866.37 9704.09 495.23 o 23 7 0 24225.71 25072.86 1091.84 o 0 8 0 33593.27 32467.10 567.34 o 2 8 0 133.66 285.82 80.92 o 4 8 0 584.18 541.15 77.55 o 6 8 0 6530.28 6794.94 188.23 o 8 8 0 1494.39 1599.10 110.18 o 10 8 0 2213.19 2363.21 135.85 o 12 8 0 41756.87 42770.25 554.36 o 14 8 0 10715.55 10926.28 279.26 o 16 8 0 17362.92 17308.41 364.49 o 18 8 0 11163.00 11461.31 665.29 o 20 8 0 1386.06 1417.48 314.89 o 22 8 0 5110.24 5500.79 554.10 o 1 9 0 61899.76 62505.68 1009.18 o 3 9 0 2303.98 2421.34 222.39 o 5 9 0 438.83 314.18 124.74 o 7 9 0 391.13 203.30 211.17 o 9 9 0 86.27 84.61 74.97 o 11 9 0 3100.37 3404.05 252.62 o 13 9 0 18783.20 19009.77 630.25 o 15 9 0 1227.72 1052.10 168.86 o 0 10 0 38792.54 39803.42 1171.73 o 2 10 0 20778.64 20767.78 584.36 o 4 10 0 4533.18 4124.36 276.51 o 6 10 0 3406.33 3297.32 502.24 o 8 10 0 2922.60 3171.37 257.98 o 10 10 0 649.25 616.61 388.24 o 12 10 0 1016.43 1106.23 233.60 o 14 10 0 909.34 1058.08 175.45 o 16 10 0 112.14 147.44 102.40 o 1 11 0 11463.52 11242.08 688.18 o 3 11 0 18610.29 19064.16 1404.86 o 5 11 0 10012.08 10261.67 435.41 o 7 11 0 3958.44 3987.05 299.89 o 9 11 0 1068.59 885.42 165.95 o 11 11 0 8855.89 9058.57 444.77 o 13 11 0 3633.32 3609.61 301.89 o 15 11 0 1134.02 1048.57 197.52 o 0 12 0 260.43 112.13 153.24 o 2 12 0 2817.80 2721.11 272.50 o 4 12 0 16537.87 17571.95 606.11 o 6 12 0 6136.48 6398.07 390.58 o 8 12 0 1067.37 974.60 192.27 o 10 12 0 2323.58 2199.80 261.04 o 12 12 0 4091.58 3850.52 328.28 o 14 12 0 284.23 282.06 139.28 o 1 13 0 123.81 179.35 115.28 o 3 13 0 1362.89 1615.63 240.64 o 5 13 0 1181.69 903.07 195.54 o 7 13 0 241.17 82.92 107.48 o 9 13 0 6459.92 7054.02 622.78 o -27 1 1 501.99 733.21 310.69 o -25 1 1 10787.32 9675.86 445.97 o -23 1 1 17841.91 17649.58 562.86 o -21 1 1 654.73 381.87 110.91 o -19 1 1 16.02 87.05 67.24 o -17 1 1 31521.74 31448.27 504.43 o -15 1 1 150041.00 148946.73 968.96 o -13 1 1 42222.65 42109.71 394.86 o -11 1 1 102935.11 108417.36 961.47 o -9 1 1 34672.89 34228.02 303.49 o -7 1 1 144.97 138.11 37.01 o -5 1 1 3405.80 3232.38 87.51 o -3 1 1 32964.19 35197.32 358.67 o -1 1 1 1801.34 2067.76 112.59 o 1 1 1 51015.99 52779.38 650.34 o 3 1 1 318.42 1360.11 723.69 o 5 1 1 218339.73 217765.88 3052.10 o 7 1 1 81706.60 79360.45 580.74 o 9 1 1 3956.12 3942.10 112.49 o 11 1 1 3891.19 4236.46 129.01 o 13 1 1 82534.09 79824.35 690.75 o 15 1 1 117672.64 117772.91 1112.85 o 17 1 1 1050.65 881.12 139.23 o 19 1 1 2890.22 2934.46 233.01 o 21 1 1 938.17 1181.32 253.69 o 23 1 1 777.37 930.98 243.41 o 25 1 1 233.61 410.74 145.35 o -26 2 1 4599.29 4248.48 339.80 o -24 2 1 22533.16 23278.16 675.35 o -22 2 1 3187.36 3429.50 270.11 o -20 2 1 295.34 147.90 79.44 o -18 2 1 554.61 385.22 96.75 o -16 2 1 104055.73 103769.09 1037.58 o -14 2 1 172357.81 170452.56 1213.61 o -12 2 1 79.20 79.55 36.34 o -10 2 1 27597.74 27020.99 340.41 o -8 2 1 27576.29 28970.56 332.45 o -6 2 1 8437.62 8668.38 160.81 o -4 2 1 2997.70 2933.77 81.96 o -2 2 1 144586.39 141059.84 945.07 o 0 2 1 31507.22 30662.57 316.54 o 2 2 1 120017.80 120410.51 776.98 o 4 2 1 164949.28 168741.78 2602.78 o 6 2 1 140289.14 133875.00 863.92 o 8 2 1 251.55 536.95 58.13 o 10 2 1 400.52 500.34 55.10 o 12 2 1 20273.12 19813.75 296.25 o 14 2 1 223353.08 221996.31 1508.19 o 16 2 1 41865.38 41344.51 747.60 o 18 2 1 2092.45 1960.35 191.93 o 20 2 1 8.55 -9.35 65.37 o 22 2 1 169.77 174.17 99.05 o 24 2 1 3781.52 4280.74 325.34 o 26 2 1 1086.80 1112.31 213.68 o -27 3 1 526.44 130.82 156.04 o -25 3 1 12264.43 11681.07 494.65 o -23 3 1 1409.67 1322.22 194.86 o -21 3 1 10126.40 11208.93 429.79 o -19 3 1 865.16 898.43 148.10 o -17 3 1 2830.42 2889.64 171.96 o -15 3 1 72266.55 74308.11 910.86 o -13 3 1 16983.83 16873.31 314.25 o -11 3 1 1357.43 1584.41 134.73 o -9 3 1 49091.16 48715.44 525.28 o -7 3 1 23541.67 24866.36 760.09 o -5 3 1 48960.09 49618.45 1103.21 o -3 3 1 5061.87 6206.68 125.13 o -1 3 1 119893.66 116216.83 824.29 o 1 3 1 162.02 160.65 23.87 o 3 3 1 8233.50 8343.36 132.62 o 5 3 1 19614.38 17709.14 250.67 o 7 3 1 15300.69 16717.40 261.20 o 9 3 1 28583.05 29350.02 340.96 o 11 3 1 13252.75 13712.17 240.06 o 13 3 1 23901.99 23744.78 344.68 o 15 3 1 40143.58 40921.41 501.35 o 17 3 1 17.63 38.65 62.07 o 19 3 1 451.48 415.19 212.58 o 21 3 1 20687.58 20027.11 590.68 o 23 3 1 55.08 217.04 106.01 o 25 3 1 846.80 696.51 157.78 o -26 4 1 88.07 312.30 134.05 o -24 4 1 46.84 173.33 122.87 o -22 4 1 17342.67 16679.17 548.34 o -20 4 1 7751.51 8353.22 391.98 o -18 4 1 10166.92 10514.11 383.14 o -16 4 1 2003.23 2118.20 175.51 o -14 4 1 21345.66 22175.14 345.03 o -12 4 1 19.09 89.04 39.39 o -10 4 1 91811.95 93207.82 950.09 o -8 4 1 229863.67 225171.23 3086.79 o -6 4 1 1855.78 2007.39 93.82 o -4 4 1 41237.06 42624.95 434.96 o -2 4 1 89626.81 86756.41 610.99 o 0 4 1 42436.07 42582.91 363.09 o 2 4 1 10565.94 10614.89 161.00 o 4 4 1 19544.33 18376.66 232.02 o 6 4 1 2077.92 1944.43 96.42 o 8 4 1 156831.30 158476.38 1233.21 o 10 4 1 14369.40 15792.74 261.75 o 12 4 1 12142.86 12710.43 248.69 o 14 4 1 453.02 443.13 68.37 o 16 4 1 3716.81 3868.53 239.84 o 18 4 1 1566.19 1259.69 167.82 o 20 4 1 39556.56 40980.26 856.18 o 22 4 1 24292.03 23938.70 676.89 o 24 4 1 62.03 -54.67 79.82 o -25 5 1 278.15 192.06 134.40 o -23 5 1 7313.49 7211.88 377.18 o -21 5 1 28594.62 28616.34 1443.64 o -19 5 1 777.70 832.26 173.80 o -17 5 1 45959.55 46368.57 821.92 o -15 5 1 2053.71 2116.74 146.45 o -13 5 1 90.49 115.37 46.64 o -11 5 1 18524.92 17691.90 714.45 o -9 5 1 233171.95 232076.73 1719.20 o -7 5 1 108133.02 105088.50 909.78 o -5 5 1 8149.26 8436.96 187.56 o -3 5 1 37187.21 35843.03 495.37 o -1 5 1 123282.62 122330.98 849.81 o 1 5 1 501.59 487.67 45.54 o 3 5 1 603.22 671.24 53.74 o 5 5 1 9.21 52.52 26.48 o 7 5 1 189295.13 196289.44 1580.17 o 9 5 1 75655.45 73753.09 916.80 o 11 5 1 8341.55 8741.40 211.01 o 13 5 1 23012.91 23661.47 369.79 o 15 5 1 3736.56 3928.19 328.13 o 17 5 1 3.04 104.76 70.36 o 19 5 1 6275.83 6938.16 420.01 o 21 5 1 44744.41 46386.93 953.80 o 23 5 1 11536.07 11254.61 533.54 o 25 5 1 1746.48 1911.18 262.62 o -24 6 1 465.81 699.59 175.92 o -22 6 1 1284.11 1444.39 240.61 o -20 6 1 1882.05 1361.99 211.64 o -18 6 1 11.33 138.80 85.39 o -16 6 1 4109.62 3926.95 200.43 o -14 6 1 6671.65 6768.22 204.69 o -12 6 1 5025.24 5022.37 224.87 o -10 6 1 26523.48 26350.29 424.37 o -8 6 1 101563.27 101511.59 935.05 o -6 6 1 110340.84 114517.16 984.58 o -4 6 1 31041.25 30384.15 353.60 o -2 6 1 110204.62 109596.55 967.41 o 0 6 1 11091.66 11101.59 192.31 o 2 6 1 26472.94 26908.44 321.24 o 4 6 1 3710.71 3654.68 117.18 o 6 6 1 413.35 397.54 62.84 o 8 6 1 32679.62 33591.27 368.27 o 10 6 1 9122.47 9152.66 342.75 o 12 6 1 6419.41 6671.77 199.77 o 14 6 1 743.77 664.13 88.71 o 16 6 1 159.33 264.41 92.34 o 18 6 1 1043.27 788.37 144.32 o 20 6 1 9741.09 9914.14 424.70 o 22 6 1 20823.24 20598.95 650.32 o 24 6 1 10117.17 10993.38 504.46 o -23 7 1 1483.27 1405.13 227.60 o -21 7 1 2440.48 2635.72 260.92 o -19 7 1 1161.90 1318.22 185.59 o -17 7 1 10727.88 11058.90 338.22 o -15 7 1 21348.25 21317.85 444.87 o -13 7 1 11647.06 11130.58 303.43 o -11 7 1 344.49 285.08 68.96 o -9 7 1 2079.19 1953.88 127.78 o -7 7 1 8777.89 9234.39 211.18 o -5 7 1 81759.61 83228.13 714.94 o -3 7 1 82321.92 83989.07 703.68 o -1 7 1 16467.94 16494.69 257.26 o 1 7 1 10335.32 10186.92 200.43 o 3 7 1 19124.38 19720.41 290.91 o 5 7 1 8088.59 8676.55 212.48 o 7 7 1 11201.85 11121.22 235.22 o 9 7 1 1467.89 1424.69 101.32 o 11 7 1 3947.18 3795.99 138.81 o 13 7 1 18000.86 18003.77 309.66 o 15 7 1 17314.52 17695.34 319.60 o 17 7 1 2196.30 2423.38 260.23 o 19 7 1 511.91 239.96 110.25 o 21 7 1 87.34 100.65 136.42 o 23 7 1 5864.62 5542.79 376.55 o -22 8 1 4968.33 4420.63 499.90 o -20 8 1 6.29 85.03 170.06 o -18 8 1 22966.12 21739.16 632.36 o -16 8 1 24535.82 24699.80 759.66 o -14 8 1 16008.53 16048.85 781.16 o -12 8 1 14925.68 14659.67 371.70 o -10 8 1 92.75 63.34 55.77 o -8 8 1 14168.46 14243.23 343.75 o -6 8 1 74.15 84.08 51.28 o -4 8 1 1950.96 2130.07 138.48 o -2 8 1 389.36 409.03 58.29 o 0 8 1 949.57 1005.59 79.72 o 2 8 1 11464.64 11245.81 227.88 o 4 8 1 1804.41 1856.16 106.45 o 6 8 1 16407.53 17293.17 304.77 o 8 8 1 37911.79 38337.88 491.49 o 10 8 1 6.69 12.25 44.75 o 12 8 1 30244.47 30768.58 462.26 o 14 8 1 25601.57 26006.92 397.35 o 16 8 1 17169.77 17608.83 533.15 o 18 8 1 4034.83 4301.72 442.90 o 20 8 1 303.66 726.96 268.17 o 22 8 1 59.99 211.17 233.60 o -17 9 1 9738.03 9893.74 465.80 o -15 9 1 9359.85 8956.30 400.86 o -13 9 1 4555.89 4553.58 233.41 o -11 9 1 9563.14 9459.93 308.07 o -9 9 1 1105.43 1214.49 188.80 o -7 9 1 8391.82 8266.20 352.07 o -5 9 1 199.05 73.91 91.57 o -3 9 1 15947.69 15207.37 462.73 o -1 9 1 5026.14 5002.50 268.89 o 1 9 1 22764.25 22381.10 997.47 o 3 9 1 39694.77 40119.38 875.06 o 5 9 1 1630.43 1616.08 261.16 o 7 9 1 8669.99 8856.51 534.47 o 9 9 1 28.52 58.85 74.77 o 11 9 1 12338.55 12742.67 629.78 o 13 9 1 6566.99 5891.22 535.41 o 15 9 1 97.66 140.21 94.52 o -16 10 1 45.57 12.18 98.94 o -14 10 1 60.16 86.32 96.71 o -12 10 1 16181.82 16675.54 1330.11 o -10 10 1 17994.31 17521.24 552.69 o -8 10 1 548.90 509.11 146.23 o -6 10 1 3020.16 3050.88 250.69 o -4 10 1 13104.88 12574.57 453.86 o -2 10 1 7380.32 7373.94 534.94 o 0 10 1 5316.39 5047.50 360.68 o 2 10 1 61554.86 62757.13 2263.11 o 4 10 1 2706.45 2858.86 257.89 o 6 10 1 1684.01 1393.93 186.58 o 8 10 1 1373.81 1359.13 187.35 o 10 10 1 1584.50 1478.19 195.57 o 12 10 1 3231.71 3201.98 285.93 o 14 10 1 9.45 16.75 92.83 o -17 11 1 174.69 -97.18 163.52 o -15 11 1 4172.90 4281.13 326.68 o -13 11 1 129.91 45.35 103.99 o -11 11 1 12098.40 12839.81 1018.02 o -9 11 1 17.63 174.54 193.89 o -7 11 1 42.15 107.01 81.73 o -5 11 1 2048.03 2233.72 240.68 o -3 11 1 5422.37 5523.53 911.50 o -1 11 1 471.80 393.28 113.97 o 1 11 1 12360.12 13588.49 501.82 o 3 11 1 2092.34 2048.40 245.75 o 5 11 1 2720.53 2558.23 250.05 o 7 11 1 1476.42 1454.45 223.32 o 9 11 1 0.44 -69.37 69.37 o 11 11 1 541.02 436.94 137.68 o 13 11 1 1243.32 1165.37 191.75 o 15 11 1 5942.58 6608.05 562.51 o -14 12 1 6087.90 6026.86 562.51 o -12 12 1 42.41 70.32 102.31 o -10 12 1 217.21 70.16 99.45 o -8 12 1 557.09 345.50 134.62 o -6 12 1 6790.12 7099.68 395.00 o -4 12 1 14303.93 14374.10 1067.55 o -2 12 1 0.65 -71.01 109.32 o 0 12 1 1986.40 1480.24 217.08 o 2 12 1 4.25 59.27 92.47 o 4 12 1 7358.99 7832.69 645.67 o 6 12 1 5509.89 6327.74 378.25 o 8 12 1 1330.55 1140.91 196.86 o 10 12 1 121.02 58.23 111.61 o 12 12 1 9.11 9.56 102.83 o 14 12 1 4091.51 4534.57 347.66 o -9 13 1 4202.52 4032.57 346.27 o -7 13 1 321.33 123.09 121.90 o -5 13 1 16970.20 17229.65 969.90 o -3 13 1 8235.82 8737.55 453.45 o -1 13 1 1770.23 1864.54 293.87 o 1 13 1 7542.69 7583.80 436.34 o 3 13 1 11082.45 12389.29 542.45 o 5 13 1 10545.89 11178.24 510.37 o 7 13 1 569.47 681.27 181.27 o 9 13 1 2355.34 1994.56 385.44 o -24 0 2 14.30 57.93 125.21 o -22 0 2 1676.79 1708.08 289.66 o -20 0 2 3310.76 2702.27 313.02 o -18 0 2 5097.96 5806.27 393.85 o -16 0 2 72475.82 73521.43 969.46 o -14 0 2 93.29 125.75 110.26 o -12 0 2 136642.81 141012.14 1408.65 o -10 0 2 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