# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' FC46A2 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1103.80 _exptl_crystal_F_000 5120.00 _reflns_d_resolution_high 0.9351 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 14.2248 _cell_length_b 9.1670 _cell_length_c 59.8342 _cell_angle_alpha 90.000 _cell_angle_beta 90.380 _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 210795.41 191074.78 8257.13 o 6 0 0 345789.19 296828.47 11689.94 o 8 0 0 7393.93 6829.44 396.57 o 10 0 0 5437.82 7479.86 458.88 o 12 0 0 157418.59 154146.95 10304.91 o 14 0 0 3053.62 2352.13 532.30 o 1 1 0 120169.82 122040.31 1554.93 o 3 1 0 3081.40 3657.66 341.77 o 5 1 0 342102.09 326804.88 8008.29 o 7 1 0 76857.38 73332.95 1281.19 o 9 1 0 19977.13 20065.66 295.27 o 11 1 0 4659.51 5561.11 309.84 o 13 1 0 105662.09 104879.33 4409.81 o 15 1 0 57837.46 57957.55 2258.14 o 2 2 0 9266.18 11237.37 433.97 o 4 2 0 13.14 789.06 250.03 o 6 2 0 47498.56 45269.16 1137.52 o 8 2 0 18359.66 17308.21 392.52 o 10 2 0 58654.51 58633.46 1363.49 o 12 2 0 10320.67 10934.18 303.89 o 14 2 0 332.99 136.58 357.79 o 1 3 0 28207.13 32654.40 970.02 o 3 3 0 229131.25 218033.27 3375.32 o 5 3 0 34294.91 32282.73 626.90 o 7 3 0 11196.21 11108.00 296.77 o 9 3 0 9561.69 9958.10 538.06 o 11 3 0 38906.14 40070.23 1338.30 o 13 3 0 29830.64 30137.04 728.65 o 2 4 0 37930.36 37927.83 753.46 o 4 4 0 18685.15 20239.58 443.75 o 6 4 0 16726.42 16314.29 340.51 o 8 4 0 2492.74 3281.61 317.98 o 10 4 0 28879.99 28225.82 814.43 o 12 4 0 3627.14 3899.06 319.52 o 3 5 0 32577.82 32142.48 600.79 o 5 5 0 178590.14 166214.53 2474.81 o 7 5 0 8.04 552.62 313.43 o 9 5 0 2061.34 2690.83 325.86 o 11 5 0 49910.77 48055.09 482.11 o 13 5 0 21588.02 21839.37 434.80 o 4 6 0 22537.39 22745.41 540.45 o 6 6 0 31197.04 34682.44 837.53 o 8 6 0 23833.64 23523.55 785.77 o 10 6 0 64144.98 60963.52 1791.98 o 12 6 0 6852.73 7092.63 561.90 o 5 7 0 110038.68 112433.92 1319.75 o 7 7 0 1868.45 1759.21 336.29 o 9 7 0 6428.00 6157.81 410.52 o 6 8 0 121900.48 122037.21 1328.49 o 8 8 0 18709.39 18938.94 528.65 o -14 1 1 400.51 373.13 358.08 o -12 1 1 213.02 534.94 260.71 o -10 1 1 846.09 1591.75 296.64 o -8 1 1 190.90 1659.09 250.76 o -6 1 1 120.41 2375.55 262.19 o -4 1 1 13916.99 14224.64 521.79 o -2 1 1 3182.28 3484.78 398.90 o 2 1 1 14766.92 14331.05 496.73 o 4 1 1 20079.05 20370.49 388.96 o 6 1 1 111274.32 104179.98 1928.34 o 8 1 1 101875.04 92809.27 3161.45 o 10 1 1 96017.05 96047.55 2459.69 o 12 1 1 50776.73 51870.76 1738.56 o 14 1 1 27955.86 29433.44 1080.45 o -13 2 1 29470.68 28449.77 1213.92 o -11 2 1 16764.75 18184.04 1083.50 o -9 2 1 4259.13 8881.71 1171.77 o -7 2 1 84810.20 97684.05 2129.55 o -5 2 1 58899.54 67480.02 753.36 o -3 2 1 117497.23 110127.87 1150.01 o -1 2 1 11778.54 12628.63 620.01 o 1 2 1 6952.78 7323.94 542.31 o 3 2 1 8420.73 7822.74 334.49 o 5 2 1 170.99 5100.62 388.06 o 7 2 1 14524.52 13333.60 455.67 o 9 2 1 0.64 2336.13 484.13 o 11 2 1 5408.83 6619.00 288.55 o 13 2 1 1231.79 1111.52 272.91 o -14 3 1 6766.49 7397.25 380.72 o -12 3 1 21660.34 21421.25 786.40 o -10 3 1 8623.26 10041.12 333.70 o -8 3 1 89693.58 87839.98 2435.48 o -6 3 1 72899.11 68534.38 1668.70 o -4 3 1 337646.19 316072.53 4460.60 o -2 3 1 467766.25 454888.53 2193.14 o 2 3 1 309684.78 303193.91 2982.63 o 4 3 1 135076.13 130621.65 1749.28 o 6 3 1 2436.22 9719.09 318.74 o 8 3 1 425.63 3272.17 302.92 o 10 3 1 518.10 499.20 292.30 o 12 3 1 2434.54 2665.59 275.48 o 14 3 1 186.90 329.44 321.32 o -13 4 1 23857.15 24435.46 886.81 o -11 4 1 13694.26 16251.99 1203.39 o -9 4 1 22970.68 24926.15 934.15 o -7 4 1 757.88 1283.24 253.88 o -5 4 1 1226.26 2184.36 261.43 o -3 4 1 47794.69 48022.64 671.28 o -1 4 1 27522.56 47912.14 19238.16 o 3 4 1 295757.44 283105.00 3629.10 o 5 4 1 39758.20 41514.30 663.68 o 7 4 1 44413.54 42277.75 982.98 o 9 4 1 37102.09 37044.79 1056.49 o 11 4 1 6965.97 7358.82 328.09 o 13 4 1 17.85 595.63 331.51 o -12 5 1 2.11 692.75 364.46 o -10 5 1 172.91 306.21 298.31 o -8 5 1 12.80 603.61 304.32 o -6 5 1 10168.94 12477.01 473.63 o -4 5 1 22438.65 23039.98 524.61 o -2 5 1 102467.06 105475.16 1352.88 o 2 5 1 20857.06 19737.04 689.80 o 4 5 1 57123.83 55645.35 623.37 o 6 5 1 49116.67 46503.31 1131.19 o 8 5 1 5058.72 5181.61 327.52 o 10 5 1 62970.28 64016.59 1472.58 o 12 5 1 38510.51 38498.48 1219.06 o -11 6 1 28953.05 30556.73 930.07 o -9 6 1 1191.24 1205.23 353.83 o -7 6 1 6235.95 6123.72 416.39 o -5 6 1 2679.39 3475.58 389.75 o -3 6 1 36635.90 40551.93 1639.37 o 3 6 1 182076.84 185574.00 1553.46 o 5 6 1 52820.38 51705.72 1275.88 o 7 6 1 10317.79 10944.28 471.38 o 9 6 1 24057.51 24513.50 549.52 o 11 6 1 19924.68 20536.04 494.70 o -10 7 1 13303.00 14010.53 456.06 o -8 7 1 1286.13 1463.09 332.63 o -6 7 1 182.07 915.48 367.25 o -4 7 1 68719.93 68076.44 957.28 o 4 7 1 61.16 1614.05 494.71 o 6 7 1 15159.07 17097.15 467.64 o 8 7 1 620.20 1462.70 338.66 o 10 7 1 9438.12 9855.76 424.88 o -7 8 1 30930.89 35407.77 1158.12 o -5 8 1 14059.55 17455.08 692.80 o 5 8 1 7894.40 8304.45 580.59 o 7 8 1 13711.05 14712.85 526.45 o -14 0 2 126635.12 133965.31 10213.55 o -12 0 2 3419.97 4604.24 409.26 o -10 0 2 56121.76 58071.90 1250.43 o -8 0 2 366630.09 329330.78 10356.54 o -6 0 2 4112.28 5155.22 439.98 o -4 0 2 17694.79 17454.79 547.39 o 2 0 2 297.75 1183.46 506.30 o 4 0 2 146345.88 142600.13 2331.54 o 6 0 2 18732.54 14090.69 498.75 o 8 0 2 77278.77 72173.02 3184.78 o 10 0 2 65960.34 68025.30 1192.33 o 12 0 2 5258.03 10055.50 1172.47 o 14 0 2 1047.69 749.62 755.85 o -15 1 2 90695.98 92170.02 2742.60 o -13 1 2 2846.39 4483.83 817.11 o -11 1 2 54787.81 58609.73 2709.52 o -9 1 2 35081.43 32912.64 778.51 o -7 1 2 141866.30 130381.84 4034.57 o -5 1 2 4323.48 6300.90 346.57 o -3 1 2 83185.99 81134.56 1006.98 o -1 1 2 136672.75 136741.39 1758.75 o 1 1 2 136504.67 137378.70 2302.20 o 3 1 2 701469.94 686127.88 2383.87 o 5 1 2 59269.31 58809.96 1181.09 o 7 1 2 141812.17 133115.52 4011.18 o 9 1 2 199732.91 185217.84 4658.12 o 11 1 2 15407.21 15553.59 616.62 o 13 1 2 4865.43 6023.09 696.16 o 15 1 2 57450.53 60969.25 2247.48 o -14 2 2 9143.72 9832.05 403.51 o -12 2 2 19908.00 21389.16 719.01 o -10 2 2 12197.82 11837.90 318.98 o -8 2 2 38393.43 36582.88 922.34 o -6 2 2 108702.02 103850.55 1565.50 o -4 2 2 40832.72 44156.50 519.44 o -2 2 2 82371.77 84991.56 913.35 o 0 2 2 14633.81 20545.72 1335.30 o 2 2 2 45562.84 47717.28 709.32 o 4 2 2 276050.91 256486.81 1911.78 o 6 2 2 110278.27 106471.59 1799.41 o 8 2 2 56846.33 50331.60 1192.26 o 10 2 2 55.06 2552.58 295.38 o 12 2 2 27989.12 28247.81 1281.27 o 14 2 2 8705.61 9390.35 349.64 o -13 3 2 19185.71 18975.49 441.95 o -11 3 2 3413.93 3503.94 310.02 o -9 3 2 8658.02 8971.19 328.14 o -7 3 2 5238.34 4978.04 262.06 o -5 3 2 16263.62 15409.58 374.16 o -3 3 2 74604.82 70297.02 740.98 o -1 3 2 21878.78 22670.16 771.41 o 1 3 2 367569.06 394596.91 19134.60 o 3 3 2 17250.39 17887.83 459.80 o 5 3 2 1132.42 1591.32 285.13 o 7 3 2 1459.90 1168.40 244.01 o 9 3 2 9.84 1132.23 304.23 o 11 3 2 2428.19 2500.79 338.93 o 13 3 2 4.01 459.70 357.56 o -12 4 2 9800.84 10291.21 604.90 o -10 4 2 1083.59 1255.42 301.52 o -8 4 2 103768.56 108125.28 2449.20 o -6 4 2 10998.15 10325.95 299.77 o -4 4 2 2.27 515.65 273.75 o -2 4 2 38693.08 37529.18 723.70 o 2 4 2 67787.16 66571.17 1303.78 o 4 4 2 13150.01 16304.31 2280.90 o 6 4 2 59980.65 56356.95 595.99 o 8 4 2 239305.48 236336.77 4592.85 o 10 4 2 11905.03 13449.81 348.95 o 12 4 2 40150.00 37369.94 945.48 o -13 5 2 21050.04 21128.81 799.95 o -11 5 2 8716.03 9293.77 389.42 o -9 5 2 8256.81 9938.46 696.46 o -7 5 2 453668.03 445711.44 9324.56 o -5 5 2 42933.63 41003.47 521.81 o -3 5 2 5877.25 4615.97 372.02 o 3 5 2 93567.67 86886.56 1377.80 o 5 5 2 35490.38 32338.99 503.79 o 7 5 2 539.91 871.03 320.31 o 9 5 2 34739.00 36283.07 898.86 o 11 5 2 12192.94 12119.96 425.69 o 13 5 2 4707.54 4521.41 345.10 o -10 6 2 17777.18 17076.25 477.67 o -8 6 2 21039.68 19755.23 417.78 o -6 6 2 14884.84 16823.83 406.98 o -4 6 2 2599.23 4792.24 873.75 o 4 6 2 73071.50 75907.39 1358.22 o 6 6 2 74555.36 74880.59 1252.82 o 8 6 2 116365.84 112716.45 2908.99 o 10 6 2 9.86 3549.03 343.61 o 12 6 2 25250.92 25044.88 947.68 o -9 7 2 48809.41 47607.43 1005.19 o -7 7 2 10624.15 11795.44 425.45 o -5 7 2 45620.63 45377.24 674.74 o 5 7 2 7352.48 7692.49 461.66 o 7 7 2 29268.53 27005.40 479.95 o 9 7 2 81110.96 77156.63 1990.47 o -8 8 2 29996.13 26853.37 559.60 o -6 8 2 660.24 1143.68 479.45 o 6 8 2 16042.75 18096.25 626.80 o 8 8 2 33596.55 33112.71 611.64 o -14 1 3 18.20 321.50 356.39 o -12 1 3 399.92 976.00 294.32 o -10 1 3 2201.05 3509.83 303.56 o -8 1 3 32333.84 30539.89 871.68 o -6 1 3 6899.94 7930.03 294.92 o -4 1 3 2279.09 2677.31 275.30 o -2 1 3 79751.14 79240.81 889.16 o 0 1 3 59682.18 62320.14 1046.75 o 2 1 3 36031.72 35548.76 638.55 o 4 1 3 442409.97 420639.75 6791.20 o 6 1 3 94275.60 96137.33 2115.97 o 8 1 3 57411.46 60785.59 2901.85 o 10 1 3 57848.57 57636.10 1431.82 o 12 1 3 1567.26 2365.99 269.07 o 14 1 3 531.77 356.04 359.38 o -13 2 3 889.23 644.30 300.41 o -11 2 3 66578.66 65324.31 2984.11 o -9 2 3 185343.89 176971.09 5452.59 o -7 2 3 105102.36 98391.45 613.73 o -5 2 3 79420.73 79274.98 617.00 o -3 2 3 36718.36 34970.34 524.43 o -1 2 3 45112.16 48224.82 911.50 o 1 2 3 126947.46 130192.05 1909.53 o 3 2 3 96670.55 92535.55 783.16 o 5 2 3 611464.50 593771.44 8911.06 o 7 2 3 156790.59 145130.72 4062.09 o 9 2 3 30668.60 30349.90 697.94 o 11 2 3 26911.32 27446.53 981.84 o 13 2 3 16044.52 16359.45 445.12 o -14 3 3 4231.14 4894.88 671.94 o -12 3 3 3527.98 3637.93 313.21 o -10 3 3 963.29 1261.08 300.02 o -8 3 3 8008.83 8642.38 387.43 o -6 3 3 31161.78 29509.87 499.37 o -4 3 3 11886.61 10042.38 372.59 o -2 3 3 9363.33 10620.09 456.53 o 0 3 3 43571.30 45432.70 1847.70 o 2 3 3 59646.73 61098.80 811.38 o 4 3 3 164611.98 152279.50 2764.86 o 6 3 3 63367.96 64842.31 1445.79 o 8 3 3 25056.00 27986.14 1365.53 o 10 3 3 27855.39 28754.07 791.67 o 12 3 3 4534.24 5017.40 334.68 o 14 3 3 41035.86 41366.07 1148.18 o -13 4 3 67129.32 67473.38 1560.41 o -11 4 3 92615.41 90260.46 3328.56 o -9 4 3 18253.93 18170.05 394.09 o -7 4 3 110600.73 106671.16 2839.90 o -5 4 3 91830.13 87982.84 1023.58 o -3 4 3 62782.35 63692.80 742.68 o -1 4 3 215110.92 213921.45 4494.06 o 1 4 3 470311.44 451946.28 9087.13 o 3 4 3 190324.56 185054.02 1749.26 o 5 4 3 249280.58 234495.64 3155.55 o 7 4 3 163635.31 160303.36 3515.46 o 9 4 3 9855.09 13430.07 743.01 o 11 4 3 5563.10 6206.17 319.99 o 13 4 3 26573.10 25644.43 779.27 o -12 5 3 5766.09 5762.61 344.63 o -10 5 3 50.43 289.79 297.64 o -8 5 3 249.61 670.99 305.38 o -6 5 3 499.16 1420.61 337.66 o -4 5 3 123304.61 117459.10 880.29 o -2 5 3 39510.73 34955.25 814.94 o 2 5 3 97962.63 96775.69 1224.14 o 4 5 3 126.51 316.78 292.58 o 6 5 3 5305.87 5116.93 376.27 o 8 5 3 10513.88 11688.41 404.29 o 10 5 3 517.94 608.75 305.00 o 12 5 3 1544.11 2103.84 371.95 o -11 6 3 71094.91 71635.63 2036.55 o -9 6 3 2093.74 2669.25 309.21 o -7 6 3 7170.09 7685.82 349.61 o -5 6 3 80871.38 79511.59 847.00 o -3 6 3 397.90 1545.22 492.60 o 3 6 3 5778.63 5719.95 538.78 o 5 6 3 10089.82 10000.32 430.59 o 7 6 3 397.44 1308.35 378.87 o 9 6 3 7056.85 7102.85 329.55 o 11 6 3 6900.39 7353.21 391.92 o -10 7 3 7363.66 7573.18 453.29 o -8 7 3 62.38 891.27 346.69 o -6 7 3 9819.85 10672.87 438.73 o -4 7 3 2339.15 4803.85 920.13 o 4 7 3 29236.06 31978.36 733.12 o 6 7 3 9217.64 9427.58 422.01 o 8 7 3 428.41 732.10 374.82 o 10 7 3 92.52 196.51 404.68 o -7 8 3 6819.01 9927.51 520.31 o -5 8 3 22129.98 23374.93 703.72 o 5 8 3 16054.97 16243.52 631.77 o 7 8 3 3010.15 3407.77 485.24 o -14 0 4 159802.97 164587.86 8079.72 o -12 0 4 35836.14 35707.82 1816.51 o -10 0 4 1856.40 4495.34 443.24 o -8 0 4 562183.63 500068.00 24042.61 o -6 0 4 107617.68 103940.64 2833.04 o -4 0 4 36149.91 34681.72 893.84 o -2 0 4 241675.58 209087.42 4614.84 o 2 0 4 116598.77 120315.69 2483.66 o 4 0 4 359677.78 345847.72 12497.87 o 6 0 4 116249.30 110499.27 3220.24 o 8 0 4 39877.16 37829.11 1512.88 o 10 0 4 8152.44 7665.59 448.59 o 12 0 4 2287.98 3306.83 440.63 o 14 0 4 146626.55 148900.95 7142.93 o -15 1 4 5659.45 5128.94 481.83 o -13 1 4 24260.29 23843.73 1120.49 o -11 1 4 34078.88 33701.71 672.72 o -9 1 4 72500.10 68186.41 2081.86 o -7 1 4 68635.48 65343.41 1183.94 o -5 1 4 88091.24 81812.29 965.49 o -3 1 4 2797.73 5203.97 389.42 o 3 1 4 15853.54 17554.54 418.84 o 5 1 4 703204.31 662556.38 13531.22 o 7 1 4 426801.59 385103.09 5326.47 o 9 1 4 3299.08 3537.96 244.67 o 11 1 4 8686.89 8670.11 319.82 o 13 1 4 24765.73 25298.33 871.80 o 15 1 4 5963.19 6323.07 491.00 o -14 2 4 27152.76 28495.39 678.07 o -12 2 4 4567.18 4833.58 320.80 o -10 2 4 11171.96 12398.28 428.28 o -8 2 4 23799.60 22491.08 436.43 o -6 2 4 296.37 341.73 282.75 o -4 2 4 4409.60 4050.09 284.76 o -2 2 4 60594.84 64711.00 780.36 o 0 2 4 2189.15 4055.25 473.47 o 2 2 4 67285.88 69520.41 794.26 o 4 2 4 155146.39 140859.22 3375.32 o 6 2 4 93670.69 87890.29 2357.43 o 8 2 4 7252.19 7973.23 285.24 o 10 2 4 80937.69 80066.21 2682.73 o 12 2 4 24920.05 25646.08 971.09 o 14 2 4 2437.50 2312.78 366.09 o -13 3 4 1764.13 2211.77 378.54 o -11 3 4 1.45 14.20 293.80 o -9 3 4 1352.18 1744.00 269.60 o -7 3 4 386.81 641.97 236.51 o -5 3 4 16031.14 15495.26 509.35 o -3 3 4 79026.75 74926.71 982.22 o -1 3 4 225023.42 259343.70 4856.39 o 1 3 4 42484.53 43399.01 992.88 o 3 3 4 2612.23 6240.30 1566.78 o 5 3 4 24639.56 22656.37 402.92 o 7 3 4 34597.02 35195.49 520.65 o 9 3 4 65444.49 66509.02 992.88 o 11 3 4 4518.07 4967.17 314.15 o 13 3 4 1215.33 1395.59 364.98 o -12 4 4 21567.44 21902.92 906.33 o -10 4 4 2002.63 2176.33 305.28 o -8 4 4 87148.66 86603.45 2004.48 o -6 4 4 32918.82 31410.65 509.43 o -4 4 4 22712.36 21827.12 448.21 o -2 4 4 17909.18 20069.36 582.00 o 0 4 4 40624.64 40144.71 1794.76 o 2 4 4 23592.37 23415.13 700.54 o 4 4 4 803.47 1070.53 313.50 o 6 4 4 5031.09 4211.62 277.99 o 8 4 4 68520.98 68357.29 1819.03 o 10 4 4 2825.88 3280.21 304.65 o 12 4 4 186.36 592.48 301.49 o -13 5 4 1942.24 2030.77 337.71 o -11 5 4 6903.12 6805.99 304.68 o -9 5 4 213752.03 212956.22 3724.86 o -7 5 4 51586.02 52795.18 549.15 o -5 5 4 3029.97 5922.49 516.95 o -3 5 4 73214.59 74828.16 1948.17 o 3 5 4 14642.76 13685.08 471.21 o 5 5 4 2832.94 3189.16 287.36 o 7 5 4 16170.79 17850.29 457.37 o 9 5 4 69333.09 69452.46 1936.15 o 11 5 4 64034.14 59047.53 1227.72 o 13 5 4 62.73 515.57 627.28 o -10 6 4 9720.39 9135.62 353.81 o -8 6 4 41499.68 39657.38 1018.70 o -6 6 4 7604.84 8870.87 408.13 o -4 6 4 244662.78 242627.63 1381.17 o -2 6 4 16597.35 21673.36 1403.45 o 4 6 4 157921.56 156376.78 3511.59 o 6 6 4 91734.88 89175.84 3023.52 o 8 6 4 1781.34 2547.49 329.59 o 10 6 4 69732.82 67870.49 2349.44 o -9 7 4 2845.25 3115.55 375.25 o -7 7 4 22850.49 24119.77 454.54 o -5 7 4 57329.89 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