# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 311BT25M IN P2(1)/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 634.62 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.7398 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.5920 _cell_length_b 17.8170 _cell_length_c 15.0664 _cell_angle_alpha 90.000 _cell_angle_beta 100.238 _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 2 0 0 785.96 679.48 61.18 o 3 0 0 32291.88 28659.67 1104.59 o 4 0 0 127702.89 131235.86 3599.91 o 5 0 0 60225.74 54120.26 1488.21 o 6 0 0 111451.29 112669.63 2158.89 o 7 0 0 979.75 974.21 149.45 o 8 0 0 15651.77 15979.23 1276.32 o 9 0 0 742.29 596.47 160.58 o 10 0 0 33006.54 33969.84 710.67 o 11 0 0 30801.93 35026.22 768.88 o 12 0 0 4335.05 4599.25 362.20 o 13 0 0 5428.24 6159.47 622.26 o 14 0 0 4870.23 4854.85 554.97 o 15 0 0 1254.06 1367.08 392.53 o 16 0 0 10417.36 12360.60 829.78 o 17 0 0 3161.56 3099.64 597.23 o 1 1 0 31145.07 35554.73 621.01 o 2 1 0 1234.31 1123.95 50.37 o 3 1 0 10896.75 10220.59 264.14 o 4 1 0 3141.48 2924.56 105.45 o 5 1 0 1894.83 1963.50 108.63 o 6 1 0 12766.54 11971.56 281.38 o 7 1 0 28189.68 27270.09 632.42 o 8 1 0 97.37 58.36 80.84 o 9 1 0 4883.83 5151.98 227.63 o 10 1 0 2770.12 2933.59 192.30 o 11 1 0 2829.82 2980.10 207.59 o 12 1 0 4982.26 5305.90 300.28 o 13 1 0 3635.10 4088.41 297.27 o 14 1 0 1.46 -96.69 211.58 o 15 1 0 236.12 145.88 238.17 o 16 1 0 319.61 66.93 277.75 o 17 1 0 2001.69 1890.41 444.43 o 0 2 0 19488.52 14290.35 7556.20 o 1 2 0 322.12 366.12 74.22 o 2 2 0 5389.99 5858.21 103.80 o 3 2 0 661.95 855.83 59.85 o 4 2 0 3175.70 3018.21 104.64 o 5 2 0 733.74 524.91 71.06 o 6 2 0 6324.21 5558.95 216.56 o 7 2 0 5537.33 5099.31 236.72 o 8 2 0 1978.39 2065.43 145.15 o 9 2 0 6.01 -49.80 84.35 o 10 2 0 1651.36 1716.79 163.34 o 11 2 0 467.33 366.68 149.06 o 12 2 0 148.01 125.93 154.78 o 13 2 0 3875.79 4561.92 316.84 o 14 2 0 1814.02 1488.91 277.43 o 15 2 0 76.53 -42.04 222.63 o 16 2 0 654.42 417.73 282.37 o 17 2 0 4.01 -162.07 310.77 o 1 3 0 27211.73 26744.00 3693.24 o 2 3 0 48938.53 53090.84 964.22 o 3 3 0 1931.73 2139.90 75.96 o 4 3 0 1918.85 1600.66 84.50 o 5 3 0 18388.34 19525.78 285.92 o 6 3 0 957.46 660.41 83.87 o 7 3 0 5075.73 4397.02 164.37 o 8 3 0 12467.06 13435.05 346.84 o 9 3 0 2.29 -33.12 85.38 o 10 3 0 6229.49 5948.80 266.20 o 11 3 0 78.39 -26.71 132.82 o 12 3 0 8944.63 9882.75 371.15 o 13 3 0 315.41 237.05 171.83 o 14 3 0 2294.88 2136.76 259.88 o 15 3 0 397.86 162.49 245.66 o 16 3 0 305.84 22.34 260.82 o 17 3 0 1559.47 1457.73 386.16 o 0 4 0 16520.40 16555.55 420.17 o 1 4 0 11789.45 13086.22 370.01 o 2 4 0 74750.56 81123.19 927.99 o 3 4 0 680.09 697.88 55.51 o 4 4 0 9217.65 9461.29 166.27 o 5 4 0 2253.59 2395.56 110.91 o 6 4 0 16.26 18.03 56.49 o 7 4 0 1267.13 1126.65 131.77 o 8 4 0 646.41 625.20 101.65 o 9 4 0 13294.85 13263.24 358.77 o 10 4 0 3102.59 3109.28 232.82 o 11 4 0 2527.55 2851.02 243.97 o 12 4 0 335.54 317.60 164.47 o 13 4 0 9.26 -100.00 166.56 o 14 4 0 1516.14 1324.15 235.30 o 15 4 0 1208.21 1077.62 271.97 o 16 4 0 397.68 240.98 290.88 o 17 4 0 1474.44 1394.09 428.95 o 1 5 0 5457.48 6156.64 308.63 o 2 5 0 1913.09 2155.80 81.51 o 3 5 0 1603.41 1315.58 183.73 o 4 5 0 1594.91 1618.79 101.04 o 5 5 0 661.70 625.82 72.22 o 6 5 0 236.91 143.51 64.64 o 7 5 0 50.18 19.03 67.60 o 8 5 0 6268.99 6520.45 207.23 o 9 5 0 1702.52 1672.38 180.85 o 10 5 0 65.48 121.21 125.99 o 11 5 0 799.12 755.40 175.78 o 12 5 0 4.24 -77.44 151.37 o 13 5 0 690.17 577.28 197.51 o 14 5 0 2135.64 2191.86 274.35 o 15 5 0 35.83 -90.18 216.92 o 16 5 0 37.05 49.52 281.22 o 17 5 0 100.09 -160.98 371.84 o 0 6 0 103.68 94.94 59.34 o 1 6 0 33641.87 36928.92 325.32 o 2 6 0 47416.36 49266.68 603.23 o 3 6 0 7854.46 7357.19 836.53 o 4 6 0 100559.86 102745.83 609.94 o 5 6 0 33490.09 31765.39 801.46 o 6 6 0 9263.29 9168.84 231.31 o 7 6 0 31112.65 32769.80 403.53 o 8 6 0 4.22 -70.59 93.07 o 9 6 0 34109.02 34691.59 842.64 o 10 6 0 23304.97 25115.64 531.20 o 11 6 0 3024.82 2709.74 244.44 o 12 6 0 1907.98 1882.56 238.95 o 13 6 0 1188.83 1340.62 238.91 o 14 6 0 8004.94 8209.80 409.74 o 15 6 0 14460.83 15194.63 543.33 o 16 6 0 2164.69 1990.19 329.64 o 17 6 0 61.05 -56.05 455.08 o 1 7 0 1996.08 2014.84 96.37 o 2 7 0 21681.88 19629.42 2444.49 o 3 7 0 39036.26 40707.39 439.69 o 4 7 0 561.59 445.57 87.09 o 5 7 0 5657.09 5419.26 150.91 o 6 7 0 57.28 -30.92 61.88 o 7 7 0 4548.16 4350.31 206.24 o 8 7 0 18741.70 19621.58 423.04 o 9 7 0 4461.07 4420.97 250.77 o 10 7 0 3658.67 3166.92 246.09 o 11 7 0 1521.27 1538.21 238.30 o 12 7 0 17.22 -62.32 159.21 o 13 7 0 4245.54 4349.69 341.45 o 14 7 0 4544.10 4383.45 352.93 o 15 7 0 164.09 -14.57 230.64 o 16 7 0 2192.43 1961.14 330.74 o 17 7 0 400.13 295.04 529.70 o 0 8 0 3689.35 3997.68 228.71 o 1 8 0 1035.83 1091.21 87.64 o 2 8 0 58.72 42.69 48.88 o 3 8 0 2085.23 2222.28 109.99 o 4 8 0 8458.10 8381.85 224.64 o 5 8 0 3296.37 2864.82 243.53 o 6 8 0 22.37 -44.50 77.35 o 7 8 0 2.56 -30.17 92.64 o 8 8 0 1837.27 2058.90 188.58 o 9 8 0 1303.23 1503.15 180.68 o 10 8 0 735.84 488.92 163.92 o 11 8 0 527.67 514.77 170.99 o 12 8 0 87.08 -114.50 177.07 o 13 8 0 11.09 -44.38 196.36 o 14 8 0 220.59 37.17 213.97 o 15 8 0 394.85 177.52 249.05 o 16 8 0 8.71 -156.09 299.13 o 1 9 0 6525.77 6292.67 258.40 o 2 9 0 12758.57 12059.80 355.55 o 3 9 0 30539.02 32094.39 367.16 o 4 9 0 451.58 340.69 69.18 o 5 9 0 1528.53 1223.65 308.30 o 6 9 0 751.82 603.00 128.18 o 7 9 0 343.17 302.63 108.22 o 8 9 0 14318.91 14903.23 392.20 o 9 9 0 2559.68 2541.41 222.48 o 10 9 0 5343.28 5309.76 304.82 o 11 9 0 1214.68 1138.82 199.72 o 12 9 0 1137.86 984.53 221.70 o 13 9 0 909.88 596.37 225.29 o 14 9 0 2309.62 2060.75 311.25 o 15 9 0 437.85 214.24 264.28 o 16 9 0 859.32 649.05 380.98 o 0 10 0 8923.05 8267.85 279.57 o 1 10 0 528.90 532.15 81.86 o 2 10 0 13611.22 13644.46 253.55 o 3 10 0 1419.49 1614.45 113.35 o 4 10 0 3807.41 3213.49 142.23 o 5 10 0 7967.03 8107.06 258.66 o 6 10 0 3652.77 3266.80 603.71 o 7 10 0 6994.22 7032.38 274.48 o 8 10 0 1484.92 1225.19 169.15 o 9 10 0 1009.83 851.07 171.80 o 10 10 0 15.41 -133.88 136.64 o 11 10 0 1580.29 1833.81 244.80 o 12 10 0 533.04 490.57 212.07 o 13 10 0 4189.74 4160.07 355.90 o 14 10 0 1.47 -82.73 234.45 o 15 10 0 683.72 577.81 310.83 o 16 10 0 36.71 -194.79 648.17 o 1 11 0 1065.37 932.19 110.87 o 2 11 0 3926.69 3744.52 153.24 o 3 11 0 1512.56 1720.07 130.76 o 4 11 0 258.53 204.05 96.93 o 5 11 0 2005.68 2034.10 171.34 o 6 11 0 1.47 16.00 100.68 o 7 11 0 229.34 144.04 117.29 o 8 11 0 38.86 -34.33 125.68 o 9 11 0 860.73 882.81 172.34 o 10 11 0 136.44 -46.59 150.29 o 11 11 0 46.06 -29.20 183.34 o 12 11 0 50.60 -99.49 191.09 o 13 11 0 1068.49 696.72 258.33 o 14 11 0 1240.22 1035.25 297.53 o 15 11 0 705.83 426.77 342.66 o 0 12 0 62369.13 65493.21 853.70 o 1 12 0 12374.77 12405.56 308.28 o 2 12 0 1477.96 1498.46 144.26 o 3 12 0 163.02 155.11 91.41 o 4 12 0 4067.60 4308.16 210.78 o 5 12 0 35996.95 37504.50 574.41 o 6 12 0 22672.87 23739.12 477.05 o 7 12 0 305.44 179.95 126.68 o 8 12 0 1300.18 1128.43 181.65 o 9 12 0 2479.87 2822.96 246.83 o 10 12 0 10961.41 11289.88 414.29 o 11 12 0 16669.77 17136.68 523.69 o 12 12 0 2638.51 2782.30 308.67 o 13 12 0 1691.25 1594.97 320.68 o 14 12 0 1163.49 1279.71 408.95 o 15 12 0 593.53 795.12 714.81 o 1 13 0 21378.69 22840.98 375.55 o 2 13 0 2880.79 3007.42 181.96 o 3 13 0 649.86 441.25 117.95 o 4 13 0 8653.71 8631.27 293.01 o 5 13 0 2226.22 2142.26 193.39 o 6 13 0 8560.67 8766.09 317.49 o 7 13 0 8083.03 8542.22 327.99 o 8 13 0 2.01 -65.46 140.10 o 9 13 0 1084.07 730.34 183.55 o 10 13 0 3474.77 3615.59 302.95 o 11 13 0 948.21 683.71 248.34 o 12 13 0 9620.63 9708.27 512.72 o 13 13 0 2278.93 2141.11 424.95 o 14 13 0 8.88 -354.56 354.79 o 0 14 0 38.91 87.22 163.85 o 1 14 0 1937.42 1989.87 154.00 o 2 14 0 851.24 671.33 128.37 o 3 14 0 1990.01 2054.06 180.99 o 4 14 0 1710.58 1934.58 188.70 o 5 14 0 478.64 413.17 138.25 o 6 14 0 42.75 72.68 129.26 o 7 14 0 3.24 -59.73 150.15 o 8 14 0 145.65 91.12 172.23 o 9 14 0 2768.61 2656.89 303.08 o 10 14 0 439.33 431.47 222.46 o 11 14 0 0.84 27.58 217.95 o 12 14 0 30.67 6.82 306.89 o 13 14 0 678.80 771.44 382.67 o 14 14 0 601.72 772.34 667.54 o 1 15 0 11078.50 11444.89 377.89 o 2 15 0 7345.14 7630.44 328.45 o 3 15 0 671.91 689.32 184.48 o 4 15 0 2530.30 2853.99 254.83 o 5 15 0 820.02 715.54 182.65 o 6 15 0 8459.21 8644.67 391.13 o 7 15 0 8521.78 8893.80 404.29 o 8 15 0 197.56 117.53 190.90 o 9 15 0 787.22 614.17 228.15 o 10 15 0 1188.47 891.26 255.88 o 11 15 0 444.47 319.76 288.15 o 12 15 0 4857.45 5337.21 547.27 o 13 15 0 1385.91 1516.14 567.58 o 0 16 0 12535.44 12320.94 870.30 o 1 16 0 103.79 94.86 165.28 o 2 16 0 3549.70 4112.60 425.48 o 3 16 0 780.45 641.41 206.14 o 4 16 0 884.33 646.67 265.24 o 5 16 0 1651.03 1406.89 227.87 o 6 16 0 3446.27 3414.47 303.56 o 7 16 0 730.08 455.00 202.10 o 8 16 0 7.36 -85.07 190.23 o 9 16 0 2667.06 2567.06 312.62 o 10 16 0 0.30 -84.84 254.43 o 11 16 0 1556.52 1170.99 348.29 o 12 16 0 116.21 219.03 368.16 o 13 16 0 826.67 821.32 594.63 o 1 17 0 1668.76 1887.40 338.45 o 2 17 0 28.76 -89.92 160.75 o 3 17 0 0.14 -26.48 167.39 o 4 17 0 871.96 823.89 242.53 o 5 17 0 3.95 -59.45 253.60 o 6 17 0 677.06 362.66 299.34 o 7 17 0 569.54 506.01 257.18 o 8 17 0 15.35 43.33 249.14 o 9 17 0 166.73 33.98 352.81 o 10 17 0 795.02 636.05 425.05 o 11 17 0 19.00 -34.01 436.66 o 0 18 0 7396.80 7578.70 775.18 o 1 18 0 8694.84 8506.53 803.66 o 2 18 0 4948.44 5403.58 416.46 o 3 18 0 876.82 873.59 250.92 o 4 18 0 12078.92 12574.13 561.38 o 5 18 0 8052.38 7989.19 483.14 o 6 18 0 4540.00 4865.48 628.34 o 7 18 0 3436.75 2669.41 457.05 o 8 18 0 59.24 -92.84 457.36 o 9 18 0 5005.47 5523.12 910.17 o 10 18 0 4082.79 3337.68 848.09 o 1 19 0 37.60 49.00 259.70 o 2 19 0 8104.43 7652.46 564.33 o 3 19 0 16035.01 15489.86 624.97 o 4 19 0 412.79 357.12 255.73 o 5 19 0 1905.89 1899.33 340.56 o 6 19 0 75.49 -46.82 237.25 o 7 19 0 2680.02 2670.15 489.64 o 8 19 0 10689.00 11931.71 815.76 o 9 19 0 1676.04 2221.56 513.19 o 0 20 0 949.34 1115.22 513.18 o 1 20 0 241.25 150.93 287.53 o 2 20 0 371.71 -140.11 354.84 o 3 20 0 122.10 7.26 291.02 o 4 20 0 516.14 201.36 259.14 o 5 20 0 810.75 817.28 313.17 o 6 20 0 244.42 304.90 365.14 o 7 20 0 134.92 -94.56 347.52 o 8 20 0 242.32 37.77 395.00 o 1 21 0 233.50 270.46 321.39 o 2 21 0 4144.95 4024.22 527.59 o 3 21 0 5615.09 5624.50 882.26 o 4 21 0 922.03 316.11 521.16 o 5 21 0 204.08 196.64 350.16 o 6 21 0 792.33 460.69 403.10 o 7 21 0 2358.18 2280.66 536.41 o 8 21 0 5086.18 4428.98 890.81 o 0 22 0 507.33 320.10 531.41 o 1 22 0 291.64 444.95 372.19 o 2 22 0 2818.22 3089.33 528.91 o 3 22 0 4.07 -481.86 481.86 o 4 22 0 1137.57 1589.67 754.68 o 5 22 0 173.26 129.29 530.27 o 6 22 0 83.21 236.37 538.24 o 1 23 0 559.38 636.69 382.36 o 2 23 0 2.90 -353.67 367.98 o 3 23 0 519.03 686.33 656.14 o 0 24 0 4513.06 4366.32 823.60 o -18 1 1 1101.44 675.86 538.04 o -17 1 1 8192.29 9277.65 582.52 o -16 1 1 310.67 290.22 277.83 o -15 1 1 155.89 -37.96 233.05 o -14 1 1 1159.86 979.21 249.81 o -13 1 1 3204.67 3652.16 286.41 o -12 1 1 13652.72 15637.41 390.97 o -11 1 1 15580.14 17440.20 392.40 o -10 1 1 1552.17 1473.96 152.22 o -9 1 1 9660.47 9936.47 295.82 o -8 1 1 394.14 466.06 96.57 o -7 1 1 59439.60 56547.91 1236.11 o -6 1 1 40269.67 40870.73 596.09 o -5 1 1 173.28 131.94 54.29 o -4 1 1 1311.56 1593.91 85.25 o -3 1 1 48750.91 50983.66 749.64 o -2 1 1 40263.84 38014.19 4550.75 o -1 1 1 77465.55 92681.34 1388.04 o 0 1 1 3523.15 2893.57 104.78 o 1 1 1 44434.31 47661.95 784.21 o 2 1 1 32740.16 31986.92 760.11 o 3 1 1 30808.20 31587.13 301.49 o 4 1 1 13202.65 13831.06 289.42 o 5 1 1 24678.22 24230.24 303.39 o 6 1 1 7865.86 7134.85 188.92 o 7 1 1 51436.02 50724.00 515.76 o 8 1 1 3978.76 3793.22 174.88 o 9 1 1 3889.59 4062.18 197.10 o 10 1 1 9409.27 9168.92 280.74 o 11 1 1 692.96 862.20 170.41 o 12 1 1 18677.67 19788.00 494.26 o 13 1 1 6501.46 6577.35 383.01 o 14 1 1 2.09 -47.73 204.04 o 15 1 1 395.40 162.32 261.60 o 16 1 1 172.09 25.15 272.51 o 17 1 1 3083.72 3304.82 446.14 o -18 2 1 1854.78 1050.29 779.74 o -17 2 1 903.29 885.22 341.18 o -16 2 1 6686.63 7149.66 506.38 o -15 2 1 205.16 -59.60 207.24 o -14 2 1 1313.29 1453.68 242.51 o -13 2 1 2255.03 2466.61 260.29 o -12 2 1 553.91 392.79 158.92 o -11 2 1 15456.46 16182.57 377.22 o -10 2 1 11113.63 11668.03 311.78 o -9 2 1 4988.44 5175.25 206.78 o -8 2 1 2557.05 2688.27 162.93 o -7 2 1 2994.00 2713.53 148.07 o -6 2 1 35028.19 34230.38 428.24 o -5 2 1 29991.51 29907.32 680.62 o -4 2 1 4280.54 5141.73 566.73 o -3 2 1 742.60 593.74 71.83 o -2 2 1 34579.85 35714.16 776.22 o -1 2 1 4.21 29.92 19.44 o 0 2 1 134088.89 157874.67 1608.96 o 1 2 1 506.17 577.75 42.08 o 2 2 1 545.87 591.45 55.99 o 3 2 1 2499.71 2251.54 81.00 o 4 2 1 3429.10 3626.10 150.16 o 5 2 1 8764.61 7373.64 210.23 o 6 2 1 24885.67 22160.33 452.59 o 7 2 1 1534.68 1445.55 118.38 o 8 2 1 2185.07 2254.47 151.52 o 9 2 1 2274.62 2416.17 162.91 o 10 2 1 989.32 926.36 133.61 o 11 2 1 23516.14 25514.69 592.96 o 12 2 1 5522.96 5657.23 306.90 o 13 2 1 1035.20 966.54 198.25 o 14 2 1 130.39 111.75 202.31 o 15 2 1 0.92 -163.64 223.94 o 16 2 1 2652.20 3020.69 390.60 o 17 2 1 2567.87 2540.24 445.42 o -17 3 1 46.72 -71.34 313.25 o -16 3 1 1150.70 819.41 313.03 o -15 3 1 545.54 359.02 212.52 o -14 3 1 515.73 354.14 196.92 o -13 3 1 31.87 -69.79 159.17 o -12 3 1 287.21 247.40 158.16 o -11 3 1 0.67 -118.26 127.28 o -10 3 1 4182.09 4319.05 216.22 o -9 3 1 2178.37 2340.92 168.38 o -8 3 1 711.07 598.30 100.82 o -7 3 1 918.94 907.49 101.83 o -6 3 1 988.62 920.65 91.79 o -5 3 1 8299.73 8801.91 435.76 o -4 3 1 108.46 52.61 40.41 o -3 3 1 309.50 205.39 37.91 o -2 3 1 323.89 456.55 47.88 o -1 3 1 7679.59 7574.08 151.47 o 0 3 1 429.86 496.02 37.84 o 1 3 1 552.67 560.76 40.21 o 2 3 1 150.50 187.71 45.59 o 3 3 1 4824.52 5054.49 235.96 o 4 3 1 1895.16 1812.32 87.51 o 5 3 1 506.54 449.77 71.50 o 6 3 1 2.12 -0.66 55.87 o 7 3 1 343.30 348.61 81.47 o 8 3 1 16.04 -70.17 74.12 o 9 3 1 95.26 27.61 84.85 o 10 3 1 980.30 938.49 162.73 o 11 3 1 468.17 469.41 158.85 o 12 3 1 0.02 31.13 146.94 o 13 3 1 5.80 -32.06 172.35 o 14 3 1 13.32 -110.28 182.93 o 15 3 1 383.92 442.98 258.48 o 16 3 1 780.37 793.30 307.86 o 17 3 1 38.12 -212.85 346.92 o -17 4 1 396.90 382.33 323.95 o -16 4 1 66.52 -143.97 267.12 o -15 4 1 3872.81 3606.21 332.41 o -14 4 1 2055.43 2029.33 264.63 o -13 4 1 1775.49 1775.53 238.07 o -12 4 1 881.65 925.62 193.06 o -11 4 1 292.28 163.64 157.11 o -10 4 1 2993.45 2980.44 228.55 o -9 4 1 12405.86 12515.80 302.77 o -8 4 1 297.79 302.90 88.94 o -7 4 1 12105.35 11060.76 287.71 o -6 4 1 1381.11 1207.74 98.18 o -5 4 1 580.30 519.00 75.91 o -4 4 1 8380.44 6714.82 1098.82 o -3 4 1 1056.95 907.66 70.37 o -2 4 1 56225.68 60369.34 1360.33 o -1 4 1 48846.67 51883.77 572.64 o 0 4 1 14575.79 14902.79 1897.79 o 1 4 1 27412.49 31780.38 246.85 o 2 4 1 36364.01 40875.45 555.87 o 3 4 1 6116.60 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