# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' CF solution in I41/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 806.03 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 15.8871 _cell_length_b 15.8871 _cell_length_c 15.9300 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _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 2 0 36038.65 35487.78 888.19 o -2 4 0 366.48 362.07 64.32 o 0 4 0 649682.75 563223.25 8309.16 o 2 4 0 121508.90 114818.85 7408.31 o 4 4 0 192662.14 199310.64 2288.41 o -4 6 0 142462.88 144701.66 2204.16 o -2 6 0 2302.16 2983.67 283.25 o 0 6 0 182829.58 184669.14 2257.76 o 2 6 0 1758.29 1711.05 191.74 o 4 6 0 39752.89 42195.78 947.50 o 6 6 0 13804.21 12815.29 973.12 o -6 8 0 1410.75 1493.58 246.69 o -4 8 0 53056.16 53027.79 1408.38 o -2 8 0 8994.03 10433.48 628.71 o 0 8 0 166293.09 170156.34 2647.46 o 2 8 0 24869.39 22564.07 932.40 o 4 8 0 78028.51 62018.46 12144.56 o 6 8 0 39576.66 40669.92 1564.86 o 8 8 0 22219.29 25164.25 963.81 o -8 10 0 53117.21 54888.00 2678.56 o -6 10 0 360.81 277.97 128.17 o -4 10 0 151232.69 150307.78 4692.06 o -2 10 0 1575.35 1197.26 454.57 o 0 10 0 106214.39 114358.65 4184.34 o 2 10 0 14045.05 12837.96 775.67 o 4 10 0 30375.86 29772.37 1209.58 o 6 10 0 26815.61 26895.45 1225.31 o 8 10 0 1023.75 296.61 295.59 o 10 10 0 18985.39 17142.84 2018.01 o -10 12 0 648.93 1140.64 589.86 o -8 12 0 855.89 1206.35 366.72 o -6 12 0 191.12 124.06 215.82 o -4 12 0 14677.58 14644.25 1664.31 o -2 12 0 345.56 598.99 307.02 o 0 12 0 15712.29 14941.58 1687.22 o 2 12 0 13224.42 11789.65 809.04 o 4 12 0 4989.47 4216.15 478.97 o 6 12 0 22051.73 19808.27 2039.77 o 8 12 0 7.43 441.25 341.44 o 10 12 0 23817.33 22891.03 2411.09 o 12 12 0 0.99 81.99 334.64 o -12 14 0 4262.62 4221.95 1144.37 o -10 14 0 1010.39 859.07 541.25 o -8 14 0 18854.83 24750.85 2623.31 o -6 14 0 366.60 501.75 445.19 o -4 14 0 32098.25 42089.11 3137.43 o -2 14 0 8442.45 10140.24 1536.82 o 0 14 0 25553.31 27125.33 2482.79 o 2 14 0 17950.36 16579.67 1963.66 o 4 14 0 12532.45 13597.90 1779.62 o 6 14 0 16036.31 15615.29 1931.85 o 8 14 0 1858.98 3118.20 905.45 o 10 14 0 6704.61 5081.83 1208.07 o 12 14 0 16.56 740.24 471.18 o -10 16 0 425.48 -269.69 311.85 o -8 16 0 242.53 158.31 249.27 o -6 16 0 171.11 795.66 486.49 o -4 16 0 122.90 -94.76 492.75 o -2 16 0 5.78 -51.70 461.87 o 0 16 0 81.84 -206.97 408.29 o 2 16 0 1504.21 800.98 420.03 o 4 16 0 392.60 187.23 338.88 o 6 16 0 1436.94 1386.27 695.80 o 8 16 0 5.60 -784.73 523.15 o 10 16 0 1605.32 211.16 296.82 o -4 18 0 6015.60 8728.02 1702.66 o -2 18 0 1235.38 1475.43 767.42 o 0 18 0 4661.90 4964.75 1260.58 o 2 18 0 4663.97 3975.07 1138.79 o 4 18 0 1738.41 1993.09 852.41 o -1 2 1 35758.56 35190.68 605.37 o 1 2 1 11043.64 12572.12 898.17 o -2 3 1 73748.88 77531.11 955.36 o 0 3 1 74450.02 71845.83 869.84 o 2 3 1 26229.46 28098.53 805.81 o -3 4 1 179686.00 180852.19 2377.07 o -1 4 1 27336.65 27125.70 547.03 o 1 4 1 78607.58 81208.45 1446.47 o 3 4 1 10985.89 11401.01 288.33 o -4 5 1 61834.30 62643.94 941.69 o -2 5 1 7618.79 7071.23 268.34 o 0 5 1 75847.63 75062.84 977.76 o 2 5 1 17866.92 17222.22 362.55 o 4 5 1 91912.26 95808.28 1088.39 o -5 6 1 6698.94 6547.92 268.70 o -3 6 1 10793.44 10736.54 494.22 o -1 6 1 24549.26 24465.91 495.64 o 1 6 1 26182.92 27129.70 560.68 o 3 6 1 27570.36 28231.43 557.32 o 5 6 1 4606.50 5076.12 292.53 o -6 7 1 6356.94 6745.82 327.15 o -4 7 1 3834.88 4103.36 245.62 o -2 7 1 10687.23 10684.71 465.49 o 0 7 1 1454.15 1495.35 172.02 o 2 7 1 1686.23 1468.51 131.16 o 4 7 1 28849.81 29521.13 951.58 o 6 7 1 1014.89 779.80 137.48 o -7 8 1 17981.15 19211.05 589.16 o -5 8 1 3178.54 3312.28 239.45 o -3 8 1 73213.67 74787.13 2028.62 o -1 8 1 2435.23 2871.35 246.01 o 1 8 1 84183.71 84310.55 1334.81 o 3 8 1 4951.31 5284.69 260.53 o 5 8 1 36589.61 36631.39 1537.53 o 7 8 1 8574.60 9729.59 572.74 o -8 9 1 34442.75 36246.05 861.53 o -6 9 1 5504.78 5736.52 324.51 o -4 9 1 45076.09 47827.95 1720.16 o -2 9 1 576.92 425.77 101.23 o 0 9 1 33812.02 35366.43 1140.59 o 2 9 1 19007.05 17965.84 513.51 o 4 9 1 29949.38 29990.83 671.51 o 6 9 1 18389.46 18720.35 839.63 o 8 9 1 4953.17 4910.61 435.00 o -9 10 1 9135.17 10045.59 696.25 o -7 10 1 3471.61 3645.19 346.81 o -5 10 1 24432.14 25389.80 1021.22 o -3 10 1 7912.42 8151.75 779.99 o -1 10 1 20387.50 20940.96 1741.76 o 1 10 1 17011.54 16681.12 824.72 o 3 10 1 3401.16 3426.49 228.96 o 5 10 1 14767.57 14739.45 732.91 o 7 10 1 2128.44 2213.46 770.54 o 9 10 1 5582.10 5612.57 478.12 o -10 11 1 21.43 172.37 220.27 o -8 11 1 1304.48 2254.12 366.62 o -6 11 1 2207.10 2699.95 311.31 o -4 11 1 317.11 464.51 191.71 o -2 11 1 6457.62 6790.44 752.69 o 0 11 1 65.97 201.82 196.11 o 2 11 1 5966.86 6300.45 529.83 o 4 11 1 462.54 418.40 100.79 o 6 11 1 144.91 77.44 101.80 o 8 11 1 7657.03 8091.04 1035.81 o 10 11 1 21.06 265.63 256.58 o -11 12 1 890.01 265.34 828.89 o -9 12 1 73.62 35.20 433.53 o -7 12 1 9323.53 8662.90 744.94 o -5 12 1 195.38 101.30 185.32 o -3 12 1 4950.00 5447.98 721.12 o -1 12 1 2848.96 2740.81 598.22 o 1 12 1 13458.86 13278.55 1088.03 o 3 12 1 1239.66 1095.51 197.51 o 5 12 1 5287.05 4865.01 498.81 o 7 12 1 5949.82 5070.35 795.16 o 9 12 1 3774.03 4349.55 743.18 o 11 12 1 3272.71 2343.73 600.70 o -12 13 1 815.20 431.13 256.69 o -10 13 1 2285.61 1726.00 519.96 o -8 13 1 4863.05 5003.43 757.50 o -6 13 1 1066.79 567.76 199.66 o -4 13 1 12906.57 13355.27 1183.21 o -2 13 1 294.52 704.71 282.36 o 0 13 1 13812.93 14639.45 1246.29 o 2 13 1 10455.34 9807.90 705.63 o 4 13 1 23786.26 23810.41 1598.69 o 6 13 1 2549.84 1605.96 475.97 o 8 13 1 2082.46 1892.02 481.42 o 10 13 1 5685.91 4609.27 851.95 o 12 13 1 81.97 -57.86 169.65 o -11 14 1 1375.59 1952.05 542.42 o -9 14 1 4021.85 3904.72 1054.08 o -7 14 1 3378.18 4724.91 605.82 o -5 14 1 829.65 300.16 229.59 o -3 14 1 16367.68 18256.34 1465.95 o -1 14 1 5352.70 5247.80 768.53 o 1 14 1 6706.21 6612.32 870.09 o 3 14 1 22.02 155.65 173.05 o 5 14 1 10055.11 9191.31 1039.24 o 7 14 1 124.91 -52.29 551.14 o 9 14 1 5038.69 4790.11 817.76 o 11 14 1 161.85 -83.46 177.26 o -10 15 1 15.65 -124.10 255.21 o -8 15 1 2951.89 4138.52 1007.57 o -6 15 1 165.10 184.18 180.00 o -4 15 1 4236.96 4934.30 818.81 o -2 15 1 882.57 1142.39 422.55 o 0 15 1 2319.18 2245.19 519.84 o 2 15 1 290.04 738.63 428.99 o 4 15 1 5.63 10.19 569.93 o 6 15 1 93.61 -65.24 205.90 o 8 15 1 292.13 288.54 199.37 o 10 15 1 5.03 -38.83 238.67 o -9 16 1 56.57 305.56 1156.11 o -7 16 1 823.44 1986.92 1138.23 o -5 16 1 1222.10 1233.30 337.21 o -3 16 1 1751.19 1302.17 436.35 o -1 16 1 2385.24 1414.49 737.01 o 1 16 1 515.59 37.17 261.20 o 3 16 1 4158.94 4460.03 769.06 o 5 16 1 512.24 558.92 337.92 o 7 16 1 2168.24 2079.76 588.68 o 9 16 1 220.30 271.01 222.58 o -8 17 1 246.05 -42.24 204.12 o -6 17 1 20.43 -313.50 349.63 o -4 17 1 1969.80 2350.74 606.15 o -2 17 1 91.09 36.05 202.23 o 0 17 1 2301.83 1883.36 509.75 o 2 17 1 1117.93 1176.16 358.15 o 4 17 1 1941.20 1748.95 535.49 o 6 17 1 1472.58 935.76 375.63 o 8 17 1 457.20 -263.95 231.44 o -5 18 1 276.77 1046.78 701.93 o -3 18 1 4192.46 4759.30 881.43 o -1 18 1 250.11 -130.25 493.99 o 1 18 1 2867.91 3323.30 716.98 o 3 18 1 9.01 36.94 241.48 o 5 18 1 1819.82 2203.33 614.39 o 1 1 2 55082.95 52935.57 1017.96 o 0 2 2 2011.93 1917.05 96.06 o 2 2 2 17514.45 18670.55 412.39 o -1 3 2 40944.66 44167.77 1114.86 o 1 3 2 4410.86 4347.81 311.47 o 3 3 2 742.85 712.68 96.55 o -2 4 2 13323.90 12773.44 348.60 o 0 4 2 855.04 896.31 96.01 o 2 4 2 10004.65 11222.59 473.44 o 4 4 2 941.04 884.80 119.47 o -3 5 2 59593.32 59131.59 1217.66 o -1 5 2 58918.21 56419.35 1157.69 o 1 5 2 193053.17 173707.16 2521.70 o 3 5 2 7196.75 7865.61 694.64 o 5 5 2 175632.52 174389.09 1923.14 o -4 6 2 1088.71 1039.25 140.96 o -2 6 2 118622.34 124116.47 1765.42 o 0 6 2 2505.30 2627.79 225.67 o 2 6 2 112792.77 114628.10 5006.05 o 4 6 2 29991.09 29054.11 1161.41 o 6 6 2 36725.58 37169.77 999.64 o -5 7 2 7.92 59.60 60.93 o -3 7 2 365.05 375.75 91.69 o -1 7 2 10439.45 10649.80 678.35 o 1 7 2 9027.77 8514.57 396.37 o 3 7 2 1040.86 1008.11 160.21 o 5 7 2 15744.33 14750.06 858.55 o 7 7 2 3072.42 2636.81 235.09 o -6 8 2 43441.62 45689.23 784.93 o -4 8 2 394.00 699.54 134.59 o -2 8 2 15739.96 15242.86 611.29 o 0 8 2 9592.20 10471.10 484.48 o 2 8 2 24574.61 25800.73 707.51 o 4 8 2 13225.28 12011.81 361.88 o 6 8 2 20910.41 19203.43 982.31 o 8 8 2 674.69 687.53 142.92 o -7 9 2 9649.73 9803.62 532.29 o -5 9 2 34103.64 36029.24 1044.25 o -3 9 2 30675.60 29432.71 1626.70 o -1 9 2 11980.92 11952.61 530.56 o 1 9 2 67012.38 64943.71 1456.74 o 3 9 2 153.87 103.44 79.74 o 5 9 2 63867.23 62684.01 1560.25 o 7 9 2 1004.92 690.31 273.97 o 9 9 2 10969.33 11940.45 603.40 o -8 10 2 560.83 782.38 175.64 o -6 10 2 8070.39 7727.19 524.22 o -4 10 2 38.95 62.61 73.38 o -2 10 2 10609.55 10402.28 552.89 o 0 10 2 938.68 671.64 123.31 o 2 10 2 15815.07 14437.25 566.92 o 4 10 2 9547.84 9162.63 795.39 o 6 10 2 13298.37 12740.99 580.13 o 8 10 2 5177.56 4997.41 629.38 o 10 10 2 2424.56 2974.37 527.74 o -9 11 2 4337.87 4637.70 675.77 o -7 11 2 1005.60 1020.87 199.33 o -5 11 2 7797.86 8563.28 576.62 o -3 11 2 148.21 176.96 175.05 o -1 11 2 1298.22 1668.86 290.86 o 1 11 2 707.75 863.84 195.63 o 3 11 2 1103.42 1196.95 257.69 o 5 11 2 3.08 31.96 162.61 o 7 11 2 119.64 193.31 141.17 o 9 11 2 232.72 -270.50 225.82 o 11 11 2 31.66 364.76 322.98 o -10 12 2 3963.62 5068.47 739.80 o -8 12 2 1349.60 1523.96 412.65 o -6 12 2 14068.15 14816.63 1157.79 o -4 12 2 2321.50 1601.17 318.19 o -2 12 2 11189.88 11606.40 1060.07 o 0 12 2 1739.73 1294.68 264.43 o 2 12 2 13678.38 14252.17 866.78 o 4 12 2 3495.21 3740.50 449.67 o 6 12 2 3494.56 3933.65 479.63 o 8 12 2 3725.79 3132.26 639.20 o 10 12 2 170.29 37.21 286.85 o 12 12 2 2316.92 3104.65 684.59 o -11 13 2 129.11 277.19 322.34 o -9 13 2 1708.25 2324.65 523.80 o -7 13 2 1970.86 2159.01 386.03 o -5 13 2 3722.46 3875.04 514.09 o -3 13 2 6232.03 7009.01 685.91 o -1 13 2 650.63 780.85 294.61 o 1 13 2 18348.29 18837.50 1011.58 o 3 13 2 118.55 37.79 176.36 o 5 13 2 16107.22 14094.83 1313.45 o 7 13 2 1858.56 951.92 573.74 o 9 13 2 5076.55 3890.45 701.73 o 11 13 2 2342.44 2259.48 643.69 o 13 13 2 1057.77 912.36 401.63 o -12 14 2 13.88 -141.70 231.74 o -10 14 2 88.54 -314.09 319.73 o -8 14 2 96.84 -122.74 427.79 o -6 14 2 98.32 -117.52 138.30 o -4 14 2 551.20 811.91 315.46 o -2 14 2 240.07 548.73 226.22 o 0 14 2 4385.26 3958.37 689.15 o 2 14 2 1341.08 1467.81 420.01 o 4 14 2 1533.85 1883.22 460.19 o 6 14 2 493.88 232.02 227.79 o 8 14 2 1990.88 2036.26 518.29 o 10 14 2 61.39 -22.82 161.58 o 12 14 2 1893.06 2136.61 544.96 o -11 15 2 219.56 -10.88 165.77 o -9 15 2 2055.09 1634.21 645.87 o -7 15 2 2009.10 2466.52 550.33 o -5 15 2 2903.49 3879.79 572.98 o -3 15 2 3275.82 3300.55 611.73 o -1 15 2 1135.45 1050.39 570.69 o 1 15 2 3407.62 3099.70 624.99 o 3 15 2 10.65 -100.00 291.22 o 5 15 2 2064.91 1322.78 411.79 o 7 15 2 0.98 -144.23 242.30 o 9 15 2 39.33 693.20 289.44 o 11 15 2 36.62 188.52 230.12 o -8 16 2 29.91 -666.04 444.03 o -6 16 2 4699.76 6772.45 1471.30 o -4 16 2 838.47 588.82 589.49 o -2 16 2 10096.45 12277.54 1302.55 o 0 16 2 1429.88 1793.66 515.93 o 2 16 2 4827.69 4451.68 781.66 o 4 16 2 3480.71 3064.51 1204.71 o 6 16 2 1794.02 1247.15 594.25 o 8 16 2 2599.11 2534.94 625.50 o -7 17 2 721.65 1233.81 656.55 o -5 17 2 120.01 1219.27 599.33 o -3 17 2 2734.26 2488.67 605.19 o -1 17 2 5.28 -173.19 241.81 o 1 17 2 3983.40 4425.89 804.18 o 3 17 2 426.74 -180.41 742.59 o 5 17 2 2941.53 2719.61 643.30 o 7 17 2 808.80 832.18 657.08 o -4 18 2 497.99 250.88 252.92 o -2 18 2 52.47 -150.35 287.06 o 0 18 2 148.20 -163.75 239.94 o 2 18 2 182.95 611.61 316.17 o 4 18 2 113.33 73.38 171.01 o 0 1 3 36940.39 36057.95 427.70 o -1 2 3 90174.03 90735.36 666.97 o 1 2 3 186701.94 178373.53 1066.50 o -2 3 3 266432.03 259715.39 4380.64 o 0 3 3 2273.25 2079.95 131.04 o 2 3 3 249504.05 233162.50 1819.06 o -3 4 3 4712.45 4402.82 246.30 o -1 4 3 64026.41 62870.96 979.77 o 1 4 3 17264.77 16898.97 787.44 o 3 4 3 34776.84 33429.02 1777.23 o -4 5 3 71.93 236.17 67.79 o -2 5 3 27047.57 27977.96 733.56 o 0 5 3 3105.64 2833.94 209.15 o 2 5 3 223.10 413.10 133.74 o 4 5 3 9772.63 9225.05 416.45 o -5 6 3 192.80 371.66 80.79 o -3 6 3 53276.16 52700.76 953.52 o -1 6 3 24123.27 22998.00 737.44 o 1 6 3 5235.60 4142.14 256.77 o 3 6 3 176788.09 179133.80 3493.53 o 5 6 3 5941.57 6016.86 312.48 o -6 7 3 65263.79 66827.06 1609.78 o -4 7 3 3360.76 3572.28 299.68 o -2 7 3 135397.52 132545.30 2443.76 o 0 7 3 6733.76 6496.73 368.60 o 2 7 3 119879.11 120478.05 3859.28 o 4 7 3 20034.24 19096.36 1583.16 o 6 7 3 42808.70 42464.63 1402.66 o -7 8 3 16584.56 14427.66 568.89 o -5 8 3 17467.80 17238.19 692.30 o -3 8 3 11109.86 11744.25 504.71 o -1 8 3 37496.97 37459.12 970.10 o 1 8 3 558.89 749.50 126.26 o 3 8 3 17748.07 17771.93 1028.13 o 5 8 3 4320.55 4390.09 1386.54 o 7 8 3 5704.97 5916.06 356.35 o -8 9 3 12854.71 12208.49 605.94 o -6 9 3 7298.61 7576.04 489.13 o -4 9 3 11316.33 12209.53 613.06 o -2 9 3 3773.05 3523.15 220.10 o 0 9 3 11082.90 11030.26 458.08 o 2 9 3 1751.95 1518.42 131.89 o 4 9 3 9411.60 9136.77 773.20 o 6 9 3 68.46 158.96 68.32 o 8 9 3 4474.09 4224.27 466.20 o -9 10 3 355.17 663.78 225.26 o -7 10 3 8508.85 9036.44 561.84 o -5 10 3 1354.03 1138.16 196.39 o -3 10 3 20427.96 21786.87 1014.41 o -1 10 3 10755.11 9186.71 533.43 o 1 10 3 2617.36 2842.10 284.15 o 3 10 3 25077.56 24621.76 1953.69 o 5 10 3 37.02 30.29 139.38 o 7 10 3 17245.85 18553.06 1229.22 o 9 10 3 591.73 549.85 160.73 o -10 11 3 1782.48 1699.66 449.71 o -8 11 3 195.02 62.61 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