# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' yipfw6am in I-4 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1078.30 _exptl_crystal_F_000 3520.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 23.6040 _cell_length_b 23.6040 _cell_length_c 13.8458 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 0 2 0 256696.88 266981.50 4220.66 o 2 2 0 11620.87 9610.88 219.97 o -1 3 0 80.81 71.79 77.86 o 1 3 0 86946.48 88839.57 1017.65 o 3 3 0 19033.12 16943.61 308.51 o -2 4 0 175537.70 153785.88 14791.89 o 0 4 0 193013.47 193922.33 2290.43 o 2 4 0 181324.55 172446.73 1942.85 o 4 4 0 1406.51 2433.62 251.65 o -3 5 0 6178.84 6079.44 257.42 o -1 5 0 340404.00 344914.66 3489.56 o 1 5 0 5064.55 6292.78 215.89 o 3 5 0 34697.99 32695.20 564.16 o 5 5 0 21624.13 21714.18 628.64 o -4 6 0 133774.31 129003.11 2018.05 o -2 6 0 91266.58 90304.96 1520.21 o 0 6 0 214.08 1862.97 341.31 o 2 6 0 1420.43 821.53 228.39 o 4 6 0 19738.21 15790.56 730.76 o 6 6 0 742.67 2749.84 315.96 o -5 7 0 21079.40 17550.81 683.07 o -3 7 0 131507.72 125342.42 3059.18 o -1 7 0 1823.07 3154.49 179.60 o 1 7 0 157966.45 159624.08 1593.33 o 3 7 0 14013.93 15192.99 748.66 o 5 7 0 4880.10 5330.62 281.59 o 7 7 0 27.97 2833.80 323.18 o -6 8 0 91144.85 91096.62 1204.83 o -4 8 0 395.46 453.43 175.96 o -2 8 0 676.60 1051.91 237.03 o 0 8 0 1230.20 2937.13 244.93 o 2 8 0 185985.30 170900.22 1723.59 o 4 8 0 12.29 378.98 134.61 o 6 8 0 52882.77 45390.52 786.91 o 8 8 0 2597.66 2932.84 306.70 o -7 9 0 143539.80 132700.91 1526.08 o -5 9 0 5660.24 5946.20 592.62 o -3 9 0 111600.44 97430.24 2099.37 o -1 9 0 65520.13 64674.46 906.02 o 1 9 0 6091.07 9974.08 339.19 o 3 9 0 6275.37 4059.22 340.53 o 5 9 0 27189.92 29758.39 638.48 o 7 9 0 1378.73 3004.15 312.97 o 9 9 0 93995.87 89688.57 1202.66 o -8 10 0 6425.40 7284.14 314.17 o -6 10 0 23892.12 25304.50 491.67 o -4 10 0 75190.63 70256.59 1283.53 o -2 10 0 255542.50 261843.48 2673.30 o 0 10 0 13333.09 10621.42 524.27 o 2 10 0 41426.43 46686.17 629.99 o 4 10 0 23545.77 26277.36 1049.73 o 6 10 0 9212.28 10407.75 408.89 o 8 10 0 42954.74 42059.77 1365.90 o 10 10 0 42268.12 44425.01 1361.87 o -9 11 0 9739.01 8864.77 367.45 o -7 11 0 47193.57 50434.12 791.67 o -5 11 0 3271.81 3777.81 231.97 o -3 11 0 37859.43 31892.20 824.18 o -1 11 0 24604.67 26452.91 813.00 o 1 11 0 114388.23 112714.41 1684.16 o 3 11 0 187706.75 179653.14 1885.29 o 5 11 0 7961.96 7213.59 460.37 o 7 11 0 32027.84 32656.90 812.03 o 9 11 0 82499.67 85304.00 1863.55 o 11 11 0 21083.49 20743.03 895.69 o -10 12 0 3768.67 2840.38 324.69 o -8 12 0 118.14 5062.18 292.86 o -6 12 0 10.25 364.28 168.02 o -4 12 0 11626.65 12743.43 528.34 o -2 12 0 627.00 496.13 165.84 o 0 12 0 67367.71 68867.45 978.10 o 2 12 0 3309.03 4175.29 252.31 o 4 12 0 8500.57 11157.42 510.77 o 6 12 0 4467.69 6907.25 540.77 o 8 12 0 6099.24 9622.68 794.35 o 10 12 0 16736.42 15732.22 508.65 o 12 12 0 1528.40 1630.30 269.59 o -11 13 0 57633.63 56549.17 934.73 o -9 13 0 18539.09 19649.63 750.33 o -7 13 0 194323.75 185144.72 2525.20 o -5 13 0 66759.32 66598.52 903.69 o -3 13 0 92040.99 89153.60 1281.25 o -1 13 0 44676.52 44293.48 999.24 o 1 13 0 234.99 408.15 152.89 o 3 13 0 3234.28 3480.19 242.63 o 5 13 0 18156.31 15517.62 512.74 o 7 13 0 440.43 833.59 250.27 o 9 13 0 29793.61 31703.60 702.66 o 11 13 0 1614.62 4470.15 562.47 o 13 13 0 2.79 -84.92 238.93 o -12 14 0 3613.24 4987.06 340.53 o -10 14 0 34206.86 38128.88 1185.60 o -8 14 0 458.09 1993.49 253.12 o -6 14 0 6589.78 11206.86 390.14 o -4 14 0 434.93 924.83 292.97 o -2 14 0 55539.18 55469.12 802.55 o 0 14 0 301.20 620.54 163.94 o 2 14 0 15.25 -49.02 178.96 o 4 14 0 29525.71 29188.62 814.86 o 6 14 0 51142.80 53240.97 898.43 o 8 14 0 35386.39 36423.13 1123.16 o 10 14 0 145627.69 138863.77 1759.01 o 12 14 0 19585.30 20598.74 830.17 o 14 14 0 51727.27 50849.61 925.05 o -13 15 0 4697.12 5883.59 617.38 o -11 15 0 23305.72 25899.91 717.36 o -9 15 0 78.72 3117.73 297.01 o -7 15 0 58866.11 61415.33 961.35 o -5 15 0 7933.77 7633.38 388.18 o -3 15 0 9357.06 8919.58 357.08 o -1 15 0 28314.43 28059.91 655.85 o 1 15 0 23881.00 25503.11 568.02 o 3 15 0 104514.72 101429.35 1266.57 o 5 15 0 9411.39 8657.29 433.06 o 7 15 0 47055.39 46292.05 873.47 o 9 15 0 1250.88 5072.70 508.21 o 11 15 0 3156.57 4797.69 402.21 o 13 15 0 6134.56 10140.91 663.54 o 15 15 0 6160.50 5722.94 444.38 o -14 16 0 8175.55 9890.74 1137.73 o -12 16 0 56.32 154.19 289.68 o -10 16 0 7678.83 9093.65 431.35 o -8 16 0 8881.90 8679.63 650.98 o -6 16 0 27033.87 27551.74 637.39 o -4 16 0 968.29 806.69 322.11 o -2 16 0 1565.74 2774.75 265.22 o 0 16 0 60263.41 59332.37 1467.53 o 2 16 0 50092.18 54785.93 909.74 o 4 16 0 85358.30 87734.83 1846.18 o 6 16 0 63349.36 64648.73 1523.85 o 8 16 0 15852.34 17499.75 658.06 o 10 16 0 35798.44 38116.32 1037.91 o 12 16 0 4387.02 3723.03 394.24 o 14 16 0 4191.94 5257.90 474.82 o 16 16 0 1254.34 1217.34 370.70 o -15 17 0 245.42 300.95 401.47 o -13 17 0 7155.27 7328.98 543.12 o -11 17 0 8209.03 9077.23 691.58 o -9 17 0 1256.79 2063.74 289.74 o -7 17 0 26914.45 26914.67 796.28 o -5 17 0 41349.51 44770.57 891.37 o -3 17 0 54710.75 59849.77 1181.25 o -1 17 0 156771.31 161461.13 1832.67 o 1 17 0 22147.82 22539.46 544.24 o 3 17 0 54742.40 55168.83 915.64 o 5 17 0 80.47 511.28 308.70 o 7 17 0 26.01 -220.81 301.73 o 9 17 0 5673.03 7070.27 467.89 o 11 17 0 2327.91 5030.16 733.72 o 13 17 0 50.29 -324.65 329.01 o 15 17 0 1544.98 3647.72 705.09 o 17 17 0 20988.82 23326.67 959.61 o -16 18 0 3.68 376.39 489.23 o -14 18 0 720.90 1029.72 482.37 o -12 18 0 25610.79 25715.75 814.21 o -10 18 0 411.11 704.02 325.18 o -8 18 0 30768.38 32232.37 885.43 o -6 18 0 387.72 543.21 254.10 o -4 18 0 21071.96 21928.77 1038.50 o -2 18 0 2833.60 2793.77 308.87 o 0 18 0 473.49 3222.13 304.66 o 2 18 0 582.30 366.52 314.95 o 4 18 0 175.36 2921.00 372.45 o 6 18 0 28740.01 30321.20 846.15 o 8 18 0 9665.59 10176.63 529.92 o 10 18 0 40000.09 41298.09 906.95 o 12 18 0 11287.34 11927.31 571.18 o 14 18 0 35455.63 36665.31 958.19 o 16 18 0 23807.37 26071.39 1862.44 o 18 18 0 4970.03 4246.48 609.51 o -17 19 0 5811.44 6504.86 661.56 o -15 19 0 8426.62 8721.84 913.36 o -13 19 0 690.54 382.37 447.92 o -11 19 0 24202.07 39915.18 2019.66 o -9 19 0 10944.50 12298.02 584.51 o -7 19 0 8095.81 15357.50 749.55 o -5 19 0 3773.92 4587.01 385.69 o -3 19 0 22297.65 24695.23 621.72 o -1 19 0 179.25 71.74 248.64 o 1 19 0 911.69 1007.55 283.31 o 3 19 0 27996.27 28522.87 944.42 o 5 19 0 1571.06 2906.06 396.22 o 7 19 0 197.82 771.23 349.70 o 9 19 0 14932.07 16262.91 636.84 o 11 19 0 389.53 594.45 316.59 o 13 19 0 23954.18 26022.03 884.32 o 15 19 0 2615.02 2786.47 510.08 o 17 19 0 16241.98 17239.89 942.54 o 19 19 0 1180.30 2945.25 617.57 o -18 20 0 11186.42 11461.56 1663.16 o -16 20 0 3220.53 2981.62 826.82 o -14 20 0 342.51 3981.30 580.51 o -12 20 0 2.44 -407.93 437.45 o -10 20 0 40983.44 42439.43 1114.40 o -8 20 0 2638.63 3770.89 477.21 o -6 20 0 42084.89 43457.23 1024.97 o -4 20 0 2115.70 3321.99 538.15 o -2 20 0 82.90 534.17 404.02 o 0 20 0 2530.61 2681.96 428.99 o 2 20 0 64167.00 66268.80 1218.46 o 4 20 0 21903.10 22801.46 892.84 o 6 20 0 84168.52 84683.81 1420.24 o 8 20 0 12350.26 17765.61 1182.99 o 10 20 0 28766.86 30003.55 849.27 o 12 20 0 17414.26 25358.82 1504.84 o 14 20 0 5921.23 5331.77 572.60 o 16 20 0 4039.30 7117.89 1133.40 o 18 20 0 6084.11 5397.40 908.55 o 20 20 0 279.81 -1433.30 1031.15 o -19 21 0 3072.11 1677.79 972.00 o -17 21 0 19511.84 21866.89 1056.91 o -15 21 0 667.91 1373.37 593.11 o -13 21 0 19768.56 18968.77 1519.44 o -11 21 0 4107.78 5859.81 682.55 o -9 21 0 107.87 436.12 726.36 o -7 21 0 17.03 987.32 490.97 o -5 21 0 26373.60 27773.83 955.19 o -3 21 0 8667.45 8351.57 609.08 o -1 21 0 67679.23 70264.18 1590.89 o 1 21 0 5384.24 7154.69 607.82 o 3 21 0 5923.34 5922.42 523.74 o 5 21 0 723.23 2797.21 441.08 o 7 21 0 33619.39 35646.14 1405.93 o 9 21 0 1.83 -284.72 423.85 o 11 21 0 23821.94 23304.68 873.55 o 13 21 0 2519.48 2756.09 555.53 o 15 21 0 31.63 122.93 524.65 o 17 21 0 6335.70 8486.86 784.00 o 19 21 0 13326.68 11621.70 984.32 o 21 21 0 11371.83 13333.92 1220.90 o -20 22 0 7646.88 4882.75 1438.59 o -18 22 0 5087.34 4203.59 862.14 o -16 22 0 1933.85 735.78 611.68 o -14 22 0 19860.17 19413.52 992.46 o -12 22 0 1958.43 1263.33 591.51 o -10 22 0 33306.39 29764.28 2052.97 o -8 22 0 702.43 1114.15 542.58 o -6 22 0 2264.29 2990.63 552.38 o -4 22 0 4024.58 8565.54 1227.02 o -2 22 0 21258.85 19597.41 865.72 o 0 22 0 832.14 2792.26 687.73 o 2 22 0 11535.94 11914.15 702.91 o 4 22 0 801.56 1504.37 432.04 o 6 22 0 11016.15 12416.34 876.15 o 8 22 0 103.00 1853.63 438.00 o 10 22 0 2238.04 5025.83 556.94 o 12 22 0 22190.61 21000.92 1541.39 o 14 22 0 4991.03 4587.61 595.90 o 16 22 0 27180.70 27979.80 1415.44 o 18 22 0 1346.34 1098.56 991.18 o 20 22 0 10392.55 7095.38 1173.89 o -19 23 0 2519.71 2226.51 1139.71 o -17 23 0 12961.90 9973.10 1048.56 o -15 23 0 20.53 530.12 606.97 o -13 23 0 506.08 1000.92 594.56 o -11 23 0 2580.56 3515.61 804.58 o -9 23 0 24099.11 22356.87 1163.91 o -7 23 0 1282.43 1373.08 531.08 o -5 23 0 18629.82 18708.12 1255.34 o -3 23 0 13513.10 12852.97 767.61 o -1 23 0 2373.32 5406.83 648.49 o 1 23 0 7856.60 9125.19 896.66 o 3 23 0 13328.49 14342.44 921.09 o 5 23 0 6464.74 6412.95 592.49 o 7 23 0 21752.32 22733.96 1421.09 o 9 23 0 4937.27 3791.42 550.74 o 11 23 0 328.37 348.32 467.47 o 13 23 0 12405.44 14031.13 865.64 o 15 23 0 10830.29 11492.64 1330.25 o 17 23 0 7426.64 8904.46 994.48 o 19 23 0 22273.42 20367.42 2504.76 o -18 24 0 1017.39 118.58 818.52 o -16 24 0 284.13 918.83 714.57 o -14 24 0 8572.20 7195.82 882.41 o -12 24 0 434.96 106.50 582.55 o -10 24 0 25461.88 22571.16 1729.75 o -8 24 0 17522.83 23464.16 2003.05 o -6 24 0 21766.25 21921.54 943.11 o -4 24 0 51682.30 55552.14 2034.76 o -2 24 0 4752.02 4190.67 722.28 o 0 24 0 17438.19 18369.40 954.99 o 2 24 0 11085.07 12157.00 1301.18 o 4 24 0 5691.03 4288.24 559.43 o 6 24 0 27509.15 24798.56 1763.58 o 8 24 0 43928.55 42466.76 2024.39 o 10 24 0 17932.91 17867.48 906.87 o 12 24 0 31163.72 33404.87 2667.78 o 14 24 0 258.92 -483.79 583.87 o 16 24 0 5678.78 5981.54 798.83 o 18 24 0 2513.55 4188.84 939.19 o -17 25 0 1537.54 -60.63 844.18 o -15 25 0 7.06 479.63 709.88 o -13 25 0 310.20 -434.40 643.16 o -11 25 0 5748.44 6771.36 759.76 o -9 25 0 304.07 -881.22 523.59 o -7 25 0 6581.80 5889.63 662.88 o -5 25 0 0.56 -37.63 534.55 o -3 25 0 272.95 2034.35 566.52 o -1 25 0 640.38 160.48 499.03 o 1 25 0 3164.76 4603.85 607.79 o 3 25 0 87.89 182.01 467.94 o 5 25 0 2291.32 2348.40 533.74 o 7 25 0 3046.30 3757.44 631.27 o 9 25 0 159.32 264.15 531.50 o 11 25 0 2240.49 1811.38 577.28 o 13 25 0 548.67 1587.02 636.49 o 15 25 0 10.29 -343.75 686.28 o 17 25 0 1553.11 2207.09 1559.73 o -16 26 0 566.55 -540.01 823.76 o -14 26 0 16594.63 15366.03 1415.95 o -12 26 0 23901.33 20107.74 1450.25 o -10 26 0 35845.79 35107.80 1636.44 o -8 26 0 33354.36 32329.44 1516.01 o -6 26 0 3766.30 1896.64 605.37 o -4 26 0 5993.52 5789.46 700.52 o -2 26 0 6435.79 6501.75 1078.15 o 0 26 0 647.00 309.19 511.81 o 2 26 0 1891.56 3643.32 722.91 o 4 26 0 2583.84 1179.71 506.66 o 6 26 0 759.84 638.32 569.88 o 8 26 0 2221.78 1137.26 568.59 o 10 26 0 944.44 11.35 741.39 o 12 26 0 863.07 -72.91 614.16 o 14 26 0 2044.37 516.82 985.22 o 16 26 0 296.46 554.48 794.11 o -13 27 0 142.26 -558.38 684.01 o -11 27 0 178.56 -628.94 671.86 o -9 27 0 6086.51 3309.76 787.58 o -7 27 0 2176.62 2195.32 722.44 o -5 27 0 3923.74 3097.41 633.25 o -3 27 0 1871.72 1521.70 590.69 o -1 27 0 4816.77 4597.39 661.06 o 1 27 0 2761.14 1531.97 523.90 o 3 27 0 17044.10 16704.57 1008.81 o 5 27 0 5250.98 3836.51 684.70 o 7 27 0 20282.71 18616.11 1083.82 o 9 27 0 11603.64 11537.82 1559.70 o 11 27 0 2337.07 1604.95 775.68 o 13 27 0 1.32 999.82 863.23 o -12 28 0 27.80 -1251.80 771.98 o -10 28 0 1207.75 -223.41 767.33 o -8 28 0 8891.68 7432.69 1002.59 o -6 28 0 2369.86 1194.99 798.56 o -4 28 0 19704.78 18090.08 1233.97 o -2 28 0 3758.25 4966.01 728.69 o 0 28 0 8132.44 7457.20 803.86 o 2 28 0 638.99 1771.17 606.09 o 4 28 0 57.10 -478.80 583.41 o 6 28 0 91.42 -148.64 680.48 o 8 28 0 8729.92 8123.32 1003.59 o 10 28 0 688.67 -576.62 1079.02 o 12 28 0 6295.87 4912.19 2257.20 o -9 29 0 430.06 -403.43 761.22 o -7 29 0 5649.60 2343.63 819.81 o -5 29 0 7374.41 4672.08 1407.87 o -3 29 0 6291.98 3616.64 925.62 o -1 29 0 12513.50 10181.03 1354.68 o 1 29 0 1223.37 -40.33 639.98 o 3 29 0 11836.78 9094.26 1021.24 o 5 29 0 125.89 -398.33 693.22 o 7 29 0 2494.34 2158.18 1281.58 o 9 29 0 4068.98 2175.63 1246.19 o -6 30 0 3373.67 1475.96 806.16 o -4 30 0 5022.04 2206.20 789.64 o -2 30 0 1412.69 213.48 686.11 o 0 30 0 2728.24 18.57 790.11 o 2 30 0 1979.17 1159.61 809.11 o 4 30 0 3807.73 1311.56 1474.91 o 6 30 0 1018.86 -576.08 770.19 o 1 0 1 71002.66 74779.15 1209.29 o 3 0 1 16062.64 13538.31 863.68 o 5 0 1 114188.71 109727.55 1225.45 o 7 0 1 19109.11 19243.02 387.95 o 9 0 1 9197.59 11041.98 384.21 o 11 0 1 61248.04 63400.52 785.80 o 13 0 1 104.25 352.02 161.86 o 15 0 1 65311.97 66994.04 970.95 o 17 0 1 1175.44 1171.88 213.50 o 19 0 1 16469.62 18002.40 675.52 o 21 0 1 8470.53 8741.74 650.68 o 23 0 1 4190.40 7015.49 634.82 o 25 0 1 19879.49 21305.38 1031.68 o 27 0 1 10065.95 9388.47 795.95 o 29 0 1 10323.94 8669.68 1086.46 o -30 1 1 946.24 582.34 626.92 o -28 1 1 4127.05 3819.87 882.58 o -26 1 1 28260.24 26142.54 1808.82 o -24 1 1 10671.19 11095.42 731.31 o -22 1 1 56607.48 58198.30 1309.81 o -20 1 1 8026.68 9280.92 535.53 o -18 1 1 27641.49 32109.83 742.78 o -16 1 1 1263.32 4279.01 387.96 o -14 1 1 17736.82 17767.39 691.18 o -12 1 1 46944.11 45292.31 768.15 o -10 1 1 133073.38 124032.09 1317.59 o -8 1 1 95448.27 93056.22 1020.25 o -6 1 1 54309.40 51965.41 668.57 o -4 1 1 121767.44 114936.05 2642.67 o -2 1 1 4908.05 4475.11 195.32 o 0 1 1 70929.43 71038.28 6598.67 o 2 1 1 197017.92 183942.05 2414.34 o 4 1 1 63711.22 68934.45 770.41 o 6 1 1 156078.89 150497.84 1457.72 o 8 1 1 25629.70 26989.65 436.37 o 10 1 1 2363.51 4349.58 325.61 o 12 1 1 10516.13 10402.05 302.37 o 14 1 1 11304.06 12848.95 378.76 o 16 1 1 6857.31 7759.90 474.87 o 18 1 1 61015.55 62611.92 1331.60 o 20 1 1 2578.86 2846.78 484.19 o 22 1 1 27734.43 28711.00 990.66 o 24 1 1 57.74 474.44 489.70 o 26 1 1 3596.79 3043.48 627.11 o 28 1 1 4493.75 3874.99 887.29 o 30 1 1 683.49 77.05 627.38 o -29 2 1 5268.51 3878.34 706.96 o -27 2 1 95.31 -257.42 524.27 o -25 2 1 13540.27 13171.55 1012.97 o -23 2 1 8916.41 8432.33 657.69 o -21 2 1 14940.65 15472.45 757.62 o -19 2 1 39227.89 42114.47 901.74 o -17 2 1 18122.90 18643.21 571.10 o -15 2 1 66855.04 67675.05 1059.11 o -13 2 1 7306.35 7599.54 434.23 o -11 2 1 48500.22 47223.26 1083.41 o -9 2 1 83763.53 92436.76 2435.70 o 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