# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' bi2347 in space group I-4' _shelx_refln_list_code 4 _shelx_F_calc_maximum 675.67 _exptl_crystal_F_000 2224.00 _reflns_d_resolution_high 0.8256 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' _cell_length_a 15.1286 _cell_length_b 15.1286 _cell_length_c 14.8490 _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 1 1 0 867.00 844.53 85.77 o 0 2 0 263019.28 279505.63 6116.15 o -1 3 0 85.44 230.72 63.67 o 1 3 0 14816.51 15195.08 269.41 o 3 3 0 37590.40 38041.34 888.90 o -3 5 0 41564.25 43548.06 883.18 o -1 5 0 12603.15 13715.65 522.04 o 1 5 0 67834.29 62027.04 1048.08 o 3 5 0 81790.51 70221.78 1186.09 o 5 5 0 83165.78 81202.67 1848.82 o -4 6 0 16757.62 22089.21 472.60 o 2 6 0 2966.23 5644.21 149.04 o 4 6 0 1240.05 3070.39 181.02 o 6 6 0 3665.23 2910.61 98.36 o -5 7 0 58017.02 62333.05 1228.31 o -3 7 0 2044.39 2191.86 108.25 o -1 7 0 28683.85 28903.73 615.94 o 1 7 0 83939.63 77199.07 1310.92 o 3 7 0 145960.48 135299.73 2264.89 o 5 7 0 126403.59 122939.11 2066.06 o 7 7 0 43517.67 38517.86 1243.34 o -6 8 0 8478.53 9505.92 317.27 o -4 8 0 62298.85 65171.96 1327.22 o -2 8 0 35041.24 40160.34 840.15 o 0 8 0 6260.70 4829.44 132.11 o 2 8 0 3524.41 6671.05 164.75 o 4 8 0 2249.82 4593.47 135.95 o 6 8 0 4770.38 7227.13 182.35 o 8 8 0 570.57 135.92 107.86 o -7 9 0 18607.59 19792.52 724.18 o -5 9 0 13544.26 11620.78 254.22 o -3 9 0 3937.60 3977.10 209.07 o -1 9 0 40486.61 38051.58 806.39 o 1 9 0 75039.30 69482.17 1197.53 o 3 9 0 75951.16 67843.88 1172.43 o 5 9 0 91616.42 84861.21 1456.05 o 7 9 0 45519.47 44248.20 1252.34 o 9 9 0 9713.80 9335.88 288.38 o -8 10 0 16995.32 21082.18 1139.66 o -6 10 0 22496.88 21256.26 638.89 o -4 10 0 59213.28 68690.70 1411.77 o -2 10 0 26121.67 24379.90 556.24 o 0 10 0 32434.71 37639.78 682.05 o 2 10 0 1386.19 749.65 68.82 o 4 10 0 10474.87 9163.99 312.65 o 6 10 0 6525.49 8664.42 233.09 o 8 10 0 146.77 6.93 85.91 o 10 10 0 4984.03 4585.10 283.50 o -9 11 0 8631.75 9076.99 459.75 o -7 11 0 781.56 734.91 127.00 o -5 11 0 119.54 23.79 82.00 o -3 11 0 1297.70 1122.46 152.31 o -1 11 0 7517.51 6746.69 232.67 o 1 11 0 22452.12 21293.16 421.13 o 3 11 0 26777.55 23436.41 458.05 o 5 11 0 17188.10 15311.46 331.80 o 7 11 0 9601.57 8745.04 278.24 o 9 11 0 557.22 386.73 150.50 o 11 11 0 18736.95 17669.63 607.44 o -10 12 0 74.46 274.33 164.30 o -8 12 0 32613.28 32919.89 955.72 o -6 12 0 98091.24 119225.10 2938.37 o -4 12 0 61950.45 63944.90 1340.23 o -2 12 0 22273.73 26241.87 611.14 o 0 12 0 23005.16 22049.62 525.78 o 2 12 0 220.89 393.63 75.56 o 4 12 0 6614.43 9135.11 235.79 o 6 12 0 20492.98 19814.47 490.40 o 8 12 0 11573.89 13464.55 383.77 o 10 12 0 5208.22 4744.37 571.20 o 12 12 0 28.87 149.30 249.08 o -11 13 0 21484.76 19940.40 686.37 o -9 13 0 13119.03 13310.51 509.88 o -7 13 0 14164.20 14088.56 519.19 o -5 13 0 271.21 465.19 156.02 o -3 13 0 11.61 -80.89 84.32 o -1 13 0 1652.89 1874.83 140.99 o 1 13 0 2405.05 2058.43 143.31 o 3 13 0 4347.88 4008.78 155.11 o 5 13 0 4055.91 3767.44 181.54 o 7 13 0 1214.32 1101.59 182.17 o 9 13 0 347.87 245.98 139.81 o 11 13 0 7371.25 8213.13 644.35 o -10 14 0 1215.69 1009.56 215.71 o -8 14 0 3951.87 4790.72 395.86 o -6 14 0 25733.41 26372.82 811.48 o -4 14 0 59656.84 71508.59 1842.73 o -2 14 0 67021.59 70016.96 1470.09 o 0 14 0 12796.96 15349.98 417.69 o 2 14 0 5690.39 7381.33 262.41 o 4 14 0 22220.52 20730.05 512.23 o 6 14 0 21523.36 25096.68 608.47 o 8 14 0 42468.04 43691.08 1197.33 o 10 14 0 28746.22 33254.90 984.68 o -9 15 0 16926.90 17081.21 635.29 o -7 15 0 3705.52 3479.00 279.76 o -5 15 0 4414.14 3801.29 285.94 o -3 15 0 17043.73 18100.32 611.90 o -1 15 0 25147.01 22890.39 906.51 o 1 15 0 5425.29 4859.77 264.92 o 3 15 0 268.67 -3.16 132.39 o 5 15 0 27.81 7.29 102.46 o 7 15 0 42.87 128.46 142.69 o 9 15 0 162.69 237.57 166.59 o -8 16 0 345.74 82.89 196.25 o -6 16 0 1625.70 2374.50 274.66 o -4 16 0 3842.48 3779.67 287.80 o -2 16 0 17221.26 19176.45 643.70 o 0 16 0 2536.79 1982.77 245.59 o 2 16 0 1482.45 1423.06 263.18 o 4 16 0 18013.27 20028.20 659.65 o 6 16 0 33644.01 33806.89 963.13 o 8 16 0 38701.66 44061.95 1812.92 o -5 17 0 2488.20 2619.94 310.32 o -3 17 0 9513.93 9464.88 436.59 o -1 17 0 28331.68 27580.45 846.24 o 1 17 0 26607.54 28167.62 1236.49 o 3 17 0 9428.79 8525.59 394.78 o 5 17 0 1025.50 790.64 290.88 o -2 18 0 106.32 205.29 190.06 o 0 18 0 1334.47 1110.99 218.82 o 2 18 0 1700.87 2092.76 352.20 o 1 0 1 15748.29 18215.48 607.33 o 3 0 1 90389.17 86741.23 1683.31 o 5 0 1 91550.28 85821.80 1443.96 o 7 0 1 106886.01 98194.82 1940.89 o 9 0 1 46030.68 47809.21 988.57 o 11 0 1 14725.28 14490.24 369.71 o 13 0 1 737.32 1024.40 114.02 o 15 0 1 2064.86 1823.66 198.68 o 17 0 1 294.56 197.06 193.45 o -18 1 1 6133.54 6643.28 528.48 o -16 1 1 23164.79 26040.72 1333.98 o -14 1 1 44209.12 45451.67 991.52 o -12 1 1 49628.86 47452.43 1013.06 o -10 1 1 29933.06 29517.77 548.77 o -6 1 1 9350.60 9011.77 185.41 o -4 1 1 12234.62 11542.76 216.64 o -2 1 1 19082.89 18653.66 323.58 o 0 1 1 15770.55 18362.29 369.59 o 2 1 1 2410.78 3650.23 152.13 o 8 1 1 10831.66 12629.50 310.74 o 10 1 1 23356.07 21113.99 489.94 o 12 1 1 38349.06 41429.79 897.73 o 14 1 1 31704.27 32353.83 744.88 o 16 1 1 14577.04 16353.18 928.57 o 18 1 1 2180.66 2352.79 371.38 o -17 2 1 9143.28 8879.20 578.03 o -15 2 1 519.27 704.11 132.55 o -13 2 1 1153.21 965.99 132.35 o -11 2 1 2921.95 3373.68 142.60 o -9 2 1 20263.55 20253.72 391.50 o -7 2 1 43208.52 45828.36 794.81 o -5 2 1 65949.32 62091.37 1053.08 o -1 2 1 2409.68 3448.84 88.64 o 3 2 1 270058.88 320222.94 6178.50 o 5 2 1 456526.28 519967.44 10019.20 o 7 2 1 180205.83 199886.55 3892.16 o 9 2 1 40977.27 39562.63 836.65 o 11 2 1 14084.87 15911.68 401.57 o 13 2 1 4915.62 6497.50 270.27 o 15 2 1 9004.46 8955.46 387.62 o 17 2 1 6271.96 6943.18 371.73 o -16 3 1 17517.09 19793.68 651.83 o -14 3 1 44555.54 46009.37 851.70 o -12 3 1 49958.34 54991.50 1150.50 o -10 3 1 37077.41 34670.47 637.22 o -8 3 1 1820.25 2499.64 96.68 o -6 3 1 27584.62 31204.35 554.67 o -4 3 1 50431.85 53598.89 1065.24 o -2 3 1 269708.38 329142.84 8135.80 o 0 3 1 90374.22 87195.97 1450.68 o 2 3 1 44639.99 48687.33 2237.06 o 4 3 1 37863.77 51017.81 864.42 o 6 3 1 14520.91 15220.36 347.64 o 8 3 1 1137.12 1096.57 80.25 o 10 3 1 8665.14 8912.92 434.38 o 12 3 1 11968.47 11506.72 326.30 o 14 3 1 17936.83 19894.90 640.70 o 16 3 1 9183.67 8473.78 393.02 o 18 3 1 520.35 620.47 211.92 o -17 4 1 4311.20 4865.37 435.83 o -15 4 1 1625.51 1383.58 156.35 o -13 4 1 3844.79 3425.98 149.41 o -11 4 1 8177.98 8168.25 213.16 o -9 4 1 2330.73 1858.27 91.05 o -7 4 1 9281.50 12729.11 259.76 o -5 4 1 6512.81 6638.76 149.19 o 1 4 1 12144.30 11373.24 214.87 o 5 4 1 170192.22 192870.48 3701.36 o 7 4 1 130168.66 138133.30 2311.85 o 9 4 1 43460.54 49139.53 1026.69 o 11 4 1 5257.58 5611.92 208.17 o 13 4 1 19311.06 19695.92 1215.18 o 15 4 1 20926.18 21533.08 1779.63 o 17 4 1 17054.08 17904.70 638.49 o -16 5 1 13659.58 12690.46 467.81 o -14 5 1 24193.15 25862.79 630.68 o -12 5 1 19170.76 19223.78 440.91 o -10 5 1 9317.57 9705.63 234.12 o -8 5 1 1617.91 2012.25 116.81 o -6 5 1 26512.79 23532.04 427.73 o -4 5 1 169988.14 190487.47 3877.87 o -2 5 1 455830.47 523033.81 10073.74 o 0 5 1 91908.21 85952.84 1556.96 o 2 5 1 65898.02 60822.30 1028.68 o 4 5 1 6523.91 6660.24 146.08 o 6 5 1 23017.21 28656.17 661.06 o 8 5 1 29615.12 30752.82 559.11 o 10 5 1 12139.53 11867.64 322.85 o 12 5 1 1201.70 1171.66 305.55 o 14 5 1 40.76 -101.62 143.48 o 16 5 1 441.35 447.04 256.01 o -17 6 1 2204.93 2173.21 346.87 o -15 6 1 1011.17 958.36 165.19 o -13 6 1 10802.37 10679.28 327.11 o -11 6 1 17850.38 15471.18 396.32 o -9 6 1 50568.07 54716.29 962.49 o -7 6 1 12617.50 11455.93 243.71 o -5 6 1 23026.88 30769.10 669.56 o -3 6 1 14495.53 15618.76 361.98 o 1 6 1 9346.42 8520.62 181.54 o 3 6 1 27598.79 30596.36 840.23 o 5 6 1 26491.74 22447.81 763.72 o 7 6 1 25661.20 24543.89 483.60 o 9 6 1 17768.49 16444.60 526.43 o 11 6 1 14664.74 14946.17 504.49 o 13 6 1 27267.13 27598.95 827.38 o 15 6 1 21566.99 22054.82 719.99 o 17 6 1 26876.26 30546.66 949.85 o -16 7 1 544.82 446.61 169.60 o -14 7 1 11165.51 10601.44 411.19 o -12 7 1 13933.63 14390.12 479.57 o -10 7 1 158.91 110.28 83.63 o -8 7 1 6707.54 5965.48 198.27 o -6 7 1 25735.04 24919.12 1192.22 o -4 7 1 130080.01 134611.75 2649.69 o -2 7 1 180071.19 196799.70 3833.66 o 0 7 1 106871.40 97652.91 1642.64 o 2 7 1 43222.51 45348.52 793.13 o 4 7 1 9284.96 12214.46 269.59 o 6 7 1 12644.23 10689.71 336.57 o 8 7 1 25588.09 26992.58 612.95 o 10 7 1 35010.68 32844.24 924.61 o 12 7 1 35567.35 38583.56 1079.04 o 14 7 1 4156.36 4182.24 283.08 o 16 7 1 625.80 254.32 179.39 o -15 8 1 1903.22 1866.54 391.06 o -13 8 1 15154.21 15004.19 524.75 o -11 8 1 31853.34 32652.18 913.81 o -9 8 1 56636.00 53729.80 1119.11 o -7 8 1 25568.29 25456.61 965.68 o -5 8 1 29611.14 30778.88 565.44 o -3 8 1 1147.19 878.28 81.29 o -1 8 1 10857.49 12790.05 261.19 o 1 8 1 14293.98 13470.09 356.71 o 3 8 1 1825.72 2364.43 97.73 o 5 8 1 1622.53 1770.80 98.82 o 7 8 1 6721.32 5536.95 339.75 o 9 8 1 5434.51 4685.46 185.52 o 11 8 1 5213.61 6257.60 230.34 o 13 8 1 5934.23 6207.93 335.79 o 15 8 1 12756.38 14118.78 545.37 o -14 9 1 2323.58 2086.08 226.42 o -12 9 1 2188.26 2094.37 202.97 o -10 9 1 4725.64 5999.61 296.14 o -8 9 1 5448.02 4132.10 614.01 o -6 9 1 17728.57 17293.51 351.95 o -4 9 1 43396.48 48891.97 1024.75 o -2 9 1 41040.21 39255.00 834.27 o 0 9 1 46008.75 46451.91 959.34 o 2 9 1 20238.98 20103.37 391.09 o 4 9 1 2328.07 1736.22 109.90 o 6 9 1 50531.39 54588.93 1139.45 o 8 9 1 56710.19 51972.83 1792.41 o 10 9 1 59896.97 61903.11 2408.83 o 12 9 1 47275.06 46280.81 1848.07 o 14 9 1 10149.00 10302.73 448.46 o -15 10 1 1370.38 1216.87 257.88 o -13 10 1 13580.99 14756.38 683.50 o -11 10 1 73814.49 78825.51 2017.82 o -9 10 1 59916.81 67232.16 1676.88 o -7 10 1 34952.69 34587.55 1306.26 o -5 10 1 12116.65 12367.37 338.41 o -3 10 1 8661.64 8928.34 265.31 o -1 10 1 23328.25 20753.90 486.63 o 1 10 1 29846.98 28772.54 539.09 o 3 10 1 37068.61 34837.31 639.17 o 5 10 1 9295.38 9664.05 234.21 o 7 10 1 154.87 58.99 77.29 o 9 10 1 4716.45 5253.78 402.26 o 11 10 1 523.96 453.64 160.11 o 13 10 1 1158.18 1033.56 207.94 o 15 10 1 2953.03 3096.54 288.88 o -14 11 1 4802.12 5656.18 345.37 o -12 11 1 6257.15 5508.52 781.08 o -10 11 1 519.76 804.98 322.88 o -8 11 1 5206.41 6096.73 357.20 o -6 11 1 14666.74 14094.09 384.06 o -4 11 1 5278.43 5986.62 271.03 o -2 11 1 14081.21 15434.97 396.25 o 0 11 1 14724.76 14654.46 313.52 o 2 11 1 2918.69 3584.08 133.58 o 4 11 1 8187.45 8239.64 213.56 o 6 11 1 17906.52 15396.28 398.64 o 8 11 1 31887.91 33823.00 898.90 o 10 11 1 73717.79 77662.86 3657.80 o 12 11 1 23598.22 24622.53 1212.78 o 14 11 1 3661.38 3520.45 298.73 o -13 12 1 5496.51 6355.34 364.84 o -11 12 1 23595.21 25423.95 803.21 o -9 12 1 47333.28 49131.14 1337.22 o -7 12 1 35576.90 38838.02 1081.82 o -5 12 1 1192.40 1051.03 174.27 o -3 12 1 11955.95 11860.44 340.10 o -1 12 1 38314.06 40053.35 875.66 o 1 12 1 49550.23 46671.82 842.33 o 3 12 1 49993.41 56347.55 1002.96 o 5 12 1 19168.61 18585.34 465.37 o 7 12 1 13933.43 14501.52 397.15 o 9 12 1 2194.44 2240.85 237.10 o 11 12 1 6262.78 5419.56 324.10 o 13 12 1 799.06 1193.77 218.48 o -12 13 1 799.89 604.74 425.71 o -10 13 1 1166.67 1319.15 205.11 o -8 13 1 5967.40 5512.16 315.12 o -6 13 1 27311.13 26703.82 647.17 o -4 13 1 19297.58 19144.59 491.19 o -2 13 1 4892.47 6688.01 270.98 o 0 13 1 740.86 922.68 115.92 o 2 13 1 1149.96 1158.59 147.19 o 4 13 1 3835.50 3812.39 177.74 o 6 13 1 10815.09 11530.69 377.85 o 8 13 1 15128.45 15156.61 701.52 o 10 13 1 13576.81 15553.22 699.22 o 12 13 1 5517.41 5810.33 373.99 o -11 14 1 3660.31 3813.41 316.46 o -9 14 1 10139.18 9011.43 418.12 o -7 14 1 4158.60 4275.11 673.17 o -5 14 1 39.61 -41.04 137.58 o -3 14 1 17970.16 19249.35 502.30 o -1 14 1 31730.32 32208.51 992.13 o 1 14 1 44161.81 46292.71 1010.41 o 3 14 1 44523.75 45561.31 1248.66 o 5 14 1 24179.65 25781.85 621.44 o 7 14 1 11164.60 9846.30 325.42 o 9 14 1 2327.17 1922.18 225.95 o 11 14 1 4803.83 5870.33 359.97 o -10 15 1 2960.04 3245.16 303.49 o -8 15 1 12745.71 15076.40 575.59 o -6 15 1 21594.64 20647.38 686.57 o -4 15 1 21004.43 23324.42 740.47 o -2 15 1 9026.55 8343.19 336.54 o 0 15 1 2057.93 1904.59 162.98 o 2 15 1 512.56 714.34 157.40 o 4 15 1 1617.75 1372.44 185.65 o 6 15 1 1007.73 1014.47 143.10 o 8 15 1 1897.25 1931.24 222.08 o 10 15 1 1369.57 1518.32 319.93 o -7 16 1 622.09 344.71 182.04 o -5 16 1 441.24 519.03 193.39 o -3 16 1 9188.37 7849.65 386.07 o -1 16 1 14596.09 16880.61 476.07 o 1 16 1 23241.57 25395.95 633.05 o 3 16 1 17561.50 20254.54 666.70 o 5 16 1 13672.27 13169.14 549.52 o 7 16 1 543.40 104.98 259.20 o -6 17 1 26909.61 30031.67 1305.75 o -4 17 1 17037.49 17118.60 652.61 o -2 17 1 6268.82 7200.60 371.18 o 0 17 1 297.83 150.85 140.51 o 2 17 1 9156.01 8420.15 390.62 o 4 17 1 4322.42 4926.94 351.90 o 6 17 1 2202.63 2083.71 349.00 o -3 18 1 519.08 633.70 218.31 o -1 18 1 2164.89 1886.11 269.06 o 3 18 1 5451.05 5584.66 388.69 o 0 0 2 308286.19 286647.19 9842.36 o 4 0 2 45020.12 40733.70 815.33 o 6 0 2 7478.88 8738.74 217.17 o 8 0 2 19222.89 18459.71 418.83 o 10 0 2 21862.73 21297.29 491.55 o 12 0 2 35647.40 36262.30 796.40 o 14 0 2 7416.69 6652.91 315.74 o 16 0 2 11253.06 11522.42 660.86 o 18 0 2 1127.91 1362.08 221.68 o -17 1 2 12431.68 13120.46 506.95 o -15 1 2 17345.96 20655.28 650.42 o -13 1 2 356.34 93.04 85.44 o -11 1 2 22049.04 21972.30 513.79 o -9 1 2 42757.09 46182.63 952.48 o -7 1 2 114472.60 114930.31 1930.80 o -3 1 2 17447.09 16174.89 285.60 o -1 1 2 17937.28 19508.14 492.59 o 1 1 2 17936.79 20308.65 574.29 o 3 1 2 10387.43 9367.32 205.64 o 5 1 2 3321.10 2151.05 88.21 o 7 1 2 21593.02 25739.55 551.44 o 9 1 2 22232.71 21473.33 486.41 o 11 1 2 24043.89 28851.51 647.09 o 13 1 2 5348.28 4981.19 267.07 o 15 1 2 9949.77 9295.74 392.77 o 17 1 2 12651.21 15908.79 574.44 o -16 2 2 4328.02 5112.29 309.06 o -14 2 2 1299.72 897.56 130.52 o -12 2 2 1097.58 918.60 108.65 o -10 2 2 31900.53 35276.28 760.50 o -8 2 2 31110.96 33331.59 600.76 o -6 2 2 17800.99 17398.50 328.46 o -4 2 2 32019.88 29385.47 504.59 o -2 2 2 146744.78 138811.72 2689.61 o 0 2 2 202878.91 197430.61 3259.82 o 2 2 2 146758.58 140187.59 5747.96 o 6 2 2 1142.33 1609.11 80.46 o 8 2 2 41447.91 42208.10 877.58 o 10 2 2 55142.60 53750.30 1116.28 o 12 2 2 52874.02 50217.23 1066.59 o 14 2 2 23873.28 24145.84 730.43 o 16 2 2 7895.91 8394.64 390.40 o 18 2 2 3088.74 3220.15 412.93 o -15 3 2 2165.22 1488.11 151.06 o -13 3 2 7011.98 6694.34 203.38 o -11 3 2 26074.60 29354.55 779.32 o -9 3 2 91970.51 84881.43 1449.42 o -7 3 2 179584.39 215091.70 3570.49 o -5 3 2 50646.46 46101.36 963.00 o 1 3 2 17385.25 15679.33 315.28 o 5 3 2 14627.93 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