# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' k0280 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 784.27 _exptl_crystal_F_000 4448.00 _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 24.0937 _cell_length_b 24.6345 _cell_length_c 16.7428 _cell_angle_alpha 90.000 _cell_angle_beta 117.375 _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 4 0 0 421007.63 559376.00 24509.31 o 6 0 0 92949.55 87004.34 4546.68 o 8 0 0 83086.90 102694.05 8618.12 o 10 0 0 40697.46 45246.11 2131.32 o 12 0 0 4958.40 12148.33 254.66 o 14 0 0 19175.25 22210.54 578.60 o 16 0 0 58620.71 59716.86 2583.19 o 18 0 0 117248.11 118764.25 4295.00 o 20 0 0 1959.22 2206.58 268.60 o 22 0 0 42989.36 40351.12 1630.79 o 24 0 0 62597.23 58739.91 3934.81 o 26 0 0 21186.25 19368.02 1210.92 o 3 1 0 26777.38 32109.61 2248.51 o 5 1 0 56612.32 80331.88 4180.61 o 7 1 0 932.98 922.10 108.78 o 9 1 0 6900.59 4484.45 185.18 o 11 1 0 52484.64 47016.30 1044.14 o 13 1 0 5834.13 5020.74 199.94 o 15 1 0 45083.11 42582.21 1192.20 o 17 1 0 23864.92 22385.26 588.77 o 19 1 0 15592.00 13873.99 437.15 o 21 1 0 4225.84 4073.09 219.14 o 23 1 0 5520.28 5699.81 297.58 o 25 1 0 5438.36 5064.59 342.11 o 27 1 0 9744.99 8778.43 1085.52 o 4 2 0 273574.75 267577.66 6279.41 o 6 2 0 204440.41 215673.30 7092.87 o 8 2 0 35270.03 37780.48 1132.59 o 10 2 0 58837.34 58121.43 1288.86 o 12 2 0 112621.61 107817.95 3874.59 o 14 2 0 10782.80 11423.80 323.43 o 16 2 0 70.12 78.78 128.07 o 18 2 0 69698.72 73447.84 1859.82 o 20 2 0 3169.97 3055.42 192.24 o 22 2 0 8299.11 7487.41 376.48 o 24 2 0 18208.62 19733.49 707.35 o 26 2 0 1356.34 1645.51 284.90 o 3 3 0 835.56 1432.40 755.67 o 5 3 0 18951.05 15715.38 180.33 o 7 3 0 54578.31 52241.34 1829.26 o 9 3 0 93156.38 86252.02 1910.23 o 11 3 0 486.39 354.73 114.71 o 13 3 0 5797.91 5453.64 274.48 o 15 3 0 11139.80 10657.66 229.71 o 17 3 0 51451.04 49501.23 1333.59 o 19 3 0 37597.76 38168.33 883.21 o 21 3 0 1927.31 1714.20 208.19 o 23 3 0 3142.38 2630.51 272.84 o 25 3 0 8669.42 8048.22 416.80 o 27 3 0 49.81 5.84 523.02 o 2 4 0 54137.43 36979.01 1605.62 o 4 4 0 71665.50 77493.64 3644.81 o 6 4 0 111860.77 101036.66 3070.24 o 8 4 0 4007.82 4198.74 268.76 o 10 4 0 173465.47 171078.14 4536.12 o 12 4 0 217813.56 214399.45 5679.64 o 14 4 0 140981.98 137978.83 3163.10 o 16 4 0 19188.95 19030.23 489.21 o 18 4 0 2343.13 4066.41 286.91 o 20 4 0 116.97 653.05 139.55 o 22 4 0 2825.79 2751.72 247.87 o 24 4 0 3013.24 4224.77 249.95 o 26 4 0 5640.60 5604.44 442.30 o 1 5 0 102524.21 115488.63 5189.56 o 3 5 0 112898.25 102037.34 5368.76 o 5 5 0 134108.34 133643.88 5324.18 o 7 5 0 47257.38 39391.76 577.77 o 9 5 0 93837.12 87327.50 2104.88 o 11 5 0 156545.88 156804.52 4867.87 o 13 5 0 190408.03 194308.23 4856.43 o 15 5 0 29731.03 30397.88 788.75 o 17 5 0 4819.65 8432.77 345.45 o 19 5 0 848.75 2146.13 346.13 o 21 5 0 2855.40 2363.09 242.92 o 23 5 0 2214.98 2123.39 248.37 o 25 5 0 240.25 1150.06 239.26 o 27 5 0 30263.54 27816.35 1805.52 o 2 6 0 184496.91 204110.59 15986.77 o 4 6 0 19378.13 21518.09 943.05 o 6 6 0 69587.79 63332.88 1684.74 o 8 6 0 129749.54 129282.88 3379.10 o 10 6 0 11491.01 12173.54 329.24 o 12 6 0 5330.47 5358.75 243.11 o 14 6 0 1353.81 2340.84 152.36 o 16 6 0 133094.89 133560.48 3189.14 o 18 6 0 12644.64 13777.73 463.36 o 20 6 0 19939.81 18468.87 756.52 o 22 6 0 7721.40 7411.59 360.05 o 24 6 0 13440.82 13028.91 605.95 o 26 6 0 9079.31 7538.37 610.67 o 1 7 0 88446.54 84847.66 2752.97 o 3 7 0 17681.55 11588.47 367.40 o 5 7 0 44821.79 36269.80 1484.63 o 7 7 0 74448.84 68436.20 2064.81 o 9 7 0 54771.85 49307.07 1306.47 o 11 7 0 121291.27 118381.74 3340.86 o 13 7 0 43303.79 42243.54 1130.85 o 15 7 0 15831.80 14055.46 469.55 o 17 7 0 34143.08 35016.98 848.59 o 19 7 0 11459.36 12076.92 412.81 o 21 7 0 366.66 691.62 169.98 o 23 7 0 18301.66 15550.66 738.84 o 25 7 0 8664.23 7689.06 428.16 o 27 7 0 3955.50 3610.20 473.14 o 0 8 0 15012.86 14376.70 746.54 o 2 8 0 240975.86 252394.84 9117.90 o 4 8 0 194.74 5910.73 342.65 o 6 8 0 31731.31 30265.63 822.90 o 8 8 0 85980.09 82619.64 3440.61 o 10 8 0 20003.27 18468.21 290.28 o 12 8 0 58.41 77.19 158.98 o 14 8 0 17801.24 19729.36 472.70 o 16 8 0 28812.68 26264.33 777.22 o 18 8 0 41382.46 39981.79 966.54 o 20 8 0 293.90 393.96 199.74 o 22 8 0 2580.59 2679.43 235.78 o 24 8 0 4904.95 4807.55 312.36 o 26 8 0 2782.21 2627.24 352.48 o 1 9 0 608861.63 663395.81 26249.97 o 3 9 0 289121.03 279072.38 10186.65 o 5 9 0 38026.44 31816.01 789.08 o 7 9 0 33052.75 35912.39 1565.51 o 9 9 0 6614.82 7393.56 294.44 o 11 9 0 60497.66 60112.50 1337.63 o 13 9 0 12490.60 11301.23 312.55 o 15 9 0 59412.03 59594.48 1327.48 o 17 9 0 199583.86 204796.39 5934.86 o 19 9 0 33478.65 32515.49 1005.58 o 21 9 0 3162.43 2782.94 210.50 o 23 9 0 26707.71 25383.23 1037.91 o 25 9 0 39103.04 34901.42 2188.39 o 0 10 0 34438.72 29601.51 1976.30 o 2 10 0 130674.19 126499.42 4051.69 o 4 10 0 68303.67 65746.99 2734.12 o 6 10 0 15392.96 12645.75 285.96 o 8 10 0 2016.94 1101.65 143.11 o 10 10 0 20779.24 20166.23 642.23 o 12 10 0 20067.71 18952.31 508.89 o 14 10 0 81809.05 85087.73 2245.80 o 16 10 0 23958.38 25400.41 791.86 o 18 10 0 31387.07 33679.00 915.96 o 20 10 0 153.86 310.50 187.50 o 22 10 0 211.97 382.65 196.38 o 24 10 0 8755.24 7854.56 552.24 o 26 10 0 6111.69 5851.83 669.80 o 1 11 0 102293.92 94422.09 3458.12 o 3 11 0 59111.36 54510.79 2236.98 o 5 11 0 33422.98 30127.72 1095.80 o 7 11 0 81756.49 80663.39 2406.40 o 9 11 0 54870.81 53448.35 1517.34 o 11 11 0 69483.51 69931.71 2079.57 o 13 11 0 84505.63 79950.77 1633.88 o 15 11 0 4001.50 3795.66 233.17 o 17 11 0 4545.66 4398.92 240.44 o 19 11 0 2359.26 1901.87 533.27 o 21 11 0 864.74 529.05 163.09 o 23 11 0 14071.03 15050.87 750.10 o 25 11 0 1625.32 1904.29 406.89 o 0 12 0 288021.16 290776.34 16462.49 o 2 12 0 76163.89 72513.55 1762.80 o 4 12 0 115.33 331.12 144.14 o 6 12 0 295.95 14.31 102.33 o 8 12 0 2724.58 6865.79 264.85 o 10 12 0 22028.32 21918.80 892.90 o 12 12 0 438.98 854.97 166.32 o 14 12 0 4375.34 3972.52 327.58 o 16 12 0 15467.33 15357.35 726.29 o 18 12 0 384.62 296.90 181.03 o 20 12 0 454.20 903.95 240.67 o 22 12 0 5704.58 4969.57 366.19 o 24 12 0 7287.98 6292.65 454.84 o 1 13 0 19813.63 18140.57 914.50 o 3 13 0 43353.71 42314.27 1461.86 o 5 13 0 97730.94 93336.99 2924.37 o 7 13 0 22372.48 23445.38 718.99 o 9 13 0 287.21 1539.97 233.79 o 11 13 0 138764.23 138955.75 4107.91 o 13 13 0 55272.12 55801.99 1493.36 o 15 13 0 26911.54 25906.96 861.01 o 17 13 0 2447.45 4027.61 255.68 o 19 13 0 263.73 1024.31 259.58 o 21 13 0 3282.30 2991.61 325.29 o 23 13 0 4878.61 6229.41 378.55 o 25 13 0 362.55 855.07 430.97 o 0 14 0 23712.90 24622.78 1616.14 o 2 14 0 48937.66 44455.96 1091.77 o 4 14 0 130254.91 125942.83 5445.29 o 6 14 0 59631.71 53489.14 1379.78 o 8 14 0 1013.43 1596.92 229.77 o 10 14 0 54565.51 51414.72 1180.17 o 12 14 0 131607.34 133065.81 3954.64 o 14 14 0 48432.79 50757.38 1168.17 o 16 14 0 4963.75 6669.01 416.57 o 18 14 0 399.66 1900.41 256.83 o 20 14 0 3176.26 3741.28 281.76 o 22 14 0 4764.00 3899.23 409.79 o 24 14 0 393.91 869.79 546.99 o 1 15 0 166542.55 151887.64 5268.03 o 3 15 0 34669.77 34146.97 2041.27 o 5 15 0 5844.73 5056.51 300.37 o 7 15 0 2786.76 3709.90 181.14 o 9 15 0 249.27 1137.31 133.79 o 11 15 0 1173.46 2634.27 183.39 o 13 15 0 4836.70 6227.97 287.22 o 15 15 0 30142.60 28659.94 1109.80 o 17 15 0 43106.84 45063.86 1761.57 o 19 15 0 22111.93 19451.19 1012.99 o 21 15 0 482.09 796.73 251.98 o 23 15 0 21134.44 20234.87 1068.70 o 0 16 0 88262.59 80456.19 6502.66 o 2 16 0 21570.48 19296.73 739.97 o 4 16 0 8060.05 9459.09 310.28 o 6 16 0 9877.32 9988.08 561.59 o 8 16 0 139.96 498.92 167.46 o 10 16 0 54593.53 50588.60 1596.02 o 12 16 0 19897.95 19381.99 585.73 o 14 16 0 591.74 1750.86 185.46 o 16 16 0 13881.59 13173.63 575.35 o 18 16 0 44178.04 46710.07 2257.23 o 20 16 0 1389.14 2587.94 319.26 o 22 16 0 11170.11 10218.39 721.32 o 24 16 0 12974.89 11824.91 1216.96 o 1 17 0 31095.20 29517.11 1109.64 o 3 17 0 56.15 1589.20 205.83 o 5 17 0 4186.76 5199.24 185.08 o 7 17 0 11137.69 10559.66 392.40 o 9 17 0 619.10 466.07 177.02 o 11 17 0 32.23 51.03 284.93 o 13 17 0 5793.55 5869.75 309.47 o 15 17 0 12140.29 11096.60 429.22 o 17 17 0 8995.80 9374.74 517.19 o 19 17 0 4435.36 4409.62 399.22 o 21 17 0 698.51 2057.98 399.49 o 23 17 0 8398.45 6365.35 1290.21 o 0 18 0 197901.42 183185.92 16060.01 o 2 18 0 24540.12 23453.30 773.92 o 4 18 0 900.20 1281.11 204.00 o 6 18 0 49028.52 42688.43 1266.22 o 8 18 0 19761.64 20684.09 559.65 o 10 18 0 1407.75 1530.24 160.59 o 12 18 0 79.86 2.88 158.97 o 14 18 0 14638.18 15887.93 564.09 o 16 18 0 85373.07 88466.42 3387.32 o 18 18 0 65248.04 65838.77 2730.75 o 20 18 0 8863.38 8936.29 965.57 o 22 18 0 20440.79 17374.05 1184.51 o 1 19 0 58410.01 55622.14 1924.68 o 3 19 0 11725.41 12513.94 685.35 o 5 19 0 27118.48 26687.79 824.58 o 7 19 0 1397.01 1434.36 249.61 o 9 19 0 141.46 1200.26 188.11 o 11 19 0 22010.69 20826.45 789.82 o 13 19 0 36749.07 37643.13 1312.49 o 15 19 0 28957.08 31756.95 1165.93 o 17 19 0 16340.72 16727.70 916.52 o 19 19 0 3965.63 3265.37 338.47 o 21 19 0 426.70 777.83 234.78 o 0 20 0 37.47 37.74 244.69 o 2 20 0 458.36 664.42 232.69 o 4 20 0 55343.83 53532.94 2542.59 o 6 20 0 46080.31 46186.55 1530.87 o 8 20 0 13965.26 12844.79 418.04 o 10 20 0 20945.73 20885.94 667.27 o 12 20 0 71775.23 72821.58 2424.61 o 14 20 0 20872.89 18998.91 799.14 o 16 20 0 25.31 274.56 227.61 o 18 20 0 11792.90 11646.08 575.78 o 20 20 0 798.05 782.87 319.36 o 1 21 0 8288.81 8567.49 335.41 o 3 21 0 81.71 82.71 237.59 o 5 21 0 9801.18 9610.47 355.38 o 7 21 0 1255.27 4084.20 376.34 o 9 21 0 163.16 2501.47 257.49 o 11 21 0 14225.43 15680.38 588.85 o 13 21 0 1638.04 1402.22 225.50 o 15 21 0 253.14 768.01 202.17 o 17 21 0 1736.20 1726.04 229.31 o 19 21 0 53.76 7.32 236.50 o 0 22 0 1417.17 1891.98 236.27 o 2 22 0 6430.18 5475.58 343.22 o 4 22 0 22959.13 22162.24 847.29 o 6 22 0 61458.97 58363.25 2195.05 o 8 22 0 2197.56 3004.69 222.63 o 10 22 0 19155.05 17362.23 642.22 o 12 22 0 45907.63 45751.98 1820.63 o 14 22 0 18576.87 17263.34 762.38 o 16 22 0 3215.04 3861.25 263.11 o 18 22 0 3098.12 4050.75 380.25 o 20 22 0 948.40 163.86 604.21 o 1 23 0 712.86 582.99 237.77 o 3 23 0 20370.12 20189.59 830.68 o 5 23 0 30667.70 31566.64 1309.05 o 7 23 0 12901.57 11652.64 448.84 o 9 23 0 9599.68 9941.41 419.39 o 11 23 0 39162.46 41962.82 1463.23 o 13 23 0 36081.66 36115.26 1510.58 o 15 23 0 13104.61 14580.79 616.28 o 17 23 0 2296.32 2289.88 258.96 o 19 23 0 1917.86 2993.80 465.14 o 0 24 0 65385.21 64093.07 7531.47 o 2 24 0 56113.90 54350.11 2417.98 o 4 24 0 3134.27 3072.77 448.84 o 6 24 0 3949.38 3956.80 269.70 o 8 24 0 5310.68 4343.36 290.04 o 10 24 0 851.58 1392.08 247.46 o 12 24 0 589.77 768.71 227.44 o 14 24 0 12668.88 12887.87 673.88 o 16 24 0 44321.25 41011.07 1890.99 o 18 24 0 24405.40 20543.19 1253.85 o 1 25 0 33761.88 31336.47 1674.41 o 3 25 0 8010.66 8170.36 810.42 o 5 25 0 1432.91 2381.24 259.97 o 7 25 0 9373.48 8864.45 456.14 o 9 25 0 99.87 711.42 248.07 o 11 25 0 5382.40 6465.13 349.46 o 13 25 0 1762.25 2483.67 298.23 o 15 25 0 10479.04 8699.17 473.79 o 17 25 0 17219.26 16100.18 1032.66 o 0 26 0 3863.86 3411.02 386.07 o 2 26 0 6908.65 7972.52 610.72 o 4 26 0 3330.44 5075.46 331.68 o 6 26 0 3910.66 3736.46 260.74 o 8 26 0 542.06 295.05 176.21 o 10 26 0 2573.32 2648.61 247.34 o 12 26 0 2909.21 3118.85 369.88 o 14 26 0 40.05 135.89 234.32 o 16 26 0 1975.37 1237.38 320.65 o 1 27 0 31019.80 30292.44 1702.63 o 3 27 0 5512.67 4241.93 399.43 o 5 27 0 8558.42 8666.57 524.16 o 7 27 0 11052.01 10693.73 559.56 o 9 27 0 1563.39 2500.35 248.48 o 11 27 0 3997.67 2948.50 281.69 o 13 27 0 214.23 572.04 230.23 o 0 28 0 7196.06 5947.47 880.24 o 2 28 0 13588.13 13616.76 1046.05 o 4 28 0 5919.94 5096.26 384.16 o 6 28 0 2386.39 2231.41 255.48 o 8 28 0 466.65 843.10 223.31 o 10 28 0 4737.64 4266.96 362.50 o 12 28 0 12538.72 11898.95 616.63 o 1 29 0 45.03 56.73 303.51 o 3 29 0 8677.81 9243.20 1000.86 o 5 29 0 22689.80 22038.14 1555.59 o 7 29 0 15163.15 15845.54 877.39 o 9 29 0 3181.21 2459.74 273.00 o 11 29 0 26550.25 22611.48 1369.78 o 0 30 0 159.68 0.58 477.56 o 2 30 0 2556.34 2370.95 295.40 o 4 30 0 1723.75 1920.87 306.66 o 6 30 0 3387.69 4436.76 390.16 o 8 30 0 660.52 2271.39 395.81 o 1 31 0 3924.39 2090.99 482.83 o 3 31 0 1231.87 1762.01 326.46 o 5 31 0 18177.70 17396.01 1101.12 o -27 1 1 10193.76 9497.79 701.44 o -25 1 1 40797.20 39186.91 1553.71 o -23 1 1 32845.11 34791.09 1179.07 o -21 1 1 781.68 736.58 153.95 o -19 1 1 55163.07 58304.24 1586.26 o -17 1 1 73909.57 75149.22 1763.02 o -15 1 1 12625.53 12511.03 337.79 o -13 1 1 9396.96 13477.30 378.12 o -11 1 1 197.59 2442.11 252.19 o -9 1 1 45984.37 44551.86 1811.76 o -7 1 1 377352.94 414525.00 12317.44 o -5 1 1 128585.47 168731.98 13347.60 o -3 1 1 5834.55 4472.48 477.23 o 3 1 1 25218.80 26155.59 1210.32 o 5 1 1 61646.12 67414.54 2055.07 o 7 1 1 2292.78 2675.07 156.40 o 9 1 1 23762.02 22728.46 898.92 o 11 1 1 33385.54 32399.39 907.16 o 13 1 1 508.89 554.53 321.89 o 15 1 1 42151.74 41869.80 1173.33 o 17 1 1 85052.15 84693.23 1882.88 o 19 1 1 25446.70 26446.09 825.24 o 21 1 1 14307.64 13741.90 468.95 o 23 1 1 37349.69 37458.11 1276.15 o 25 1 1 2938.20 1874.02 248.78 o 27 1 1 2964.03 3710.92 882.81 o -28 2 1 6687.67 7053.26 768.60 o -26 2 1 22839.59 21674.82 944.16 o -24 2 1 23522.33 22764.20 821.00 o -22 2 1 5897.24 7419.40 374.57 o -20 2 1 36.89 276.08 150.73 o -18 2 1 42099.32 38978.71 865.69 o -16 2 1 35424.14 34518.71 853.50 o -14 2 1 35373.45 37530.43 1336.76 o -12 2 1 86954.34 89748.16 2376.61 o -10 2 1 64046.19 53995.04 1702.08 o -8 2 1 140539.17 142920.41 4922.01 o -6 2 1 18535.48 23907.13 753.68 o -4 2 1 705.93 1066.64 74.93 o 2 2 1 16377.76 33013.71 3126.93 o 4 2 1 27129.40 29925.57 729.36 o 6 2 1 4199.22 3449.82 138.14 o 8 2 1 872.51 388.18 128.66 o 10 2 1 1512.37 2305.68 91.88 o 12 2 1 4667.66 7083.41 151.38 o 14 2 1 44475.74 46814.82 1513.99 o 16 2 1 50491.36 49128.09 1196.43 o 18 2 1 113005.63 119446.40 2741.87 o 20 2 1 23339.82 23739.56 809.58 o 22 2 1 33.89 143.45 194.82 o 24 2 1 285.37 110.63 205.57 o 26 2 1 891.57 970.04 410.27 o -27 3 1 19101.88 15668.78 1401.88 o -25 3 1 95.66 1685.22 257.36 o -23 3 1 2011.17 3467.07 277.61 o -21 3 1 5171.90 5887.22 298.31 o -19 3 1 93534.20 92781.22 2481.82 o -17 3 1 660.93 6214.60 283.45 o -15 3 1 69975.13 75142.85 1865.64 o -13 3 1 336464.31 351732.34 8937.43 o -11 3 1 390095.28 424169.44 12719.24 o -9 3 1 23065.29 20259.03 562.50 o -7 3 1 11328.70 11537.56 480.01 o -5 3 1 135991.06 140292.03 5127.40 o -3 3 1 7171.91 3063.22 252.02 o 1 3 1 21519.90 25811.37 1946.65 o 3 3 1 186394.56 196297.69 7551.95 o 5 3 1 183988.20 162727.94 3607.36 o 7 3 1 14190.64 13680.63 806.00 o 9 3 1 75143.44 79558.45 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