# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' lbj64an in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 719.90 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.7696 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 7.8960 _cell_length_b 14.8990 _cell_length_c 31.5160 _cell_angle_alpha 90.000 _cell_angle_beta 92.260 _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 32193.88 25978.01 527.86 o 3 0 0 440.33 1152.37 274.34 o 4 0 0 3865.86 3715.26 445.99 o 5 0 0 723.32 1925.74 460.05 o 6 0 0 51523.20 49937.38 2599.56 o 7 0 0 235.78 5.52 559.17 o 8 0 0 6338.40 4950.98 800.11 o 9 0 0 527.07 270.76 550.56 o 10 0 0 6034.03 5164.46 715.54 o 2 1 0 3188.99 2884.50 149.71 o 3 1 0 8623.90 8113.87 181.41 o 4 1 0 50.53 360.03 173.87 o 5 1 0 878.13 1478.74 265.24 o 6 1 0 68.76 293.46 270.17 o 7 1 0 2124.15 2334.19 323.50 o 8 1 0 150.73 300.63 350.41 o 9 1 0 1433.05 1229.91 381.37 o 10 1 0 6661.38 6495.01 540.45 o 1 2 0 152994.91 150829.58 802.24 o 2 2 0 141275.09 144044.75 516.85 o 3 2 0 350.13 354.75 148.16 o 4 2 0 4082.06 5200.05 232.69 o 5 2 0 39136.15 40702.35 579.58 o 6 2 0 1193.75 1126.52 223.28 o 7 2 0 30608.35 31255.18 393.88 o 8 2 0 333.81 514.65 333.30 o 9 2 0 3636.16 2780.78 434.00 o 10 2 0 1.86 0.00 456.40 o 1 3 0 18705.02 19591.22 420.43 o 2 3 0 2824.50 2600.55 124.80 o 3 3 0 21487.75 21864.86 581.51 o 4 3 0 38227.07 40259.76 479.52 o 5 3 0 3705.49 3659.84 214.92 o 6 3 0 1991.90 2191.60 240.41 o 7 3 0 279.52 458.40 270.48 o 8 3 0 1667.74 1684.63 359.27 o 9 3 0 1789.29 1134.07 446.93 o 10 3 0 357.38 262.51 535.51 o 0 4 0 6883.33 5807.32 331.97 o 1 4 0 68954.36 67847.83 978.96 o 2 4 0 20.40 185.08 133.08 o 3 4 0 3185.15 3276.34 190.40 o 4 4 0 34.22 190.76 180.91 o 5 4 0 122.20 549.36 225.86 o 6 4 0 30982.20 30544.52 619.48 o 7 4 0 18552.00 18240.04 382.24 o 8 4 0 2060.79 1770.98 354.02 o 9 4 0 45.67 74.44 404.45 o 10 4 0 4823.21 4932.91 594.48 o 1 5 0 28334.82 29524.88 377.38 o 2 5 0 176389.19 183029.53 1870.82 o 3 5 0 22702.38 25024.88 298.80 o 4 5 0 501.39 799.95 191.40 o 5 5 0 3621.89 3842.95 239.83 o 6 5 0 26555.07 27138.86 345.50 o 7 5 0 196.88 346.59 299.52 o 8 5 0 40971.54 41371.85 664.01 o 9 5 0 815.28 323.06 480.65 o 0 6 0 323685.03 323339.22 13183.27 o 1 6 0 25339.47 26449.58 320.91 o 2 6 0 54620.77 49610.07 883.05 o 3 6 0 544.03 645.93 126.74 o 4 6 0 12030.79 12836.88 249.30 o 5 6 0 8155.71 7966.48 221.11 o 6 6 0 13735.47 13999.99 347.73 o 7 6 0 1263.64 1407.20 365.58 o 8 6 0 6717.01 6138.67 421.88 o 9 6 0 348.80 400.97 393.68 o 1 7 0 22918.22 23707.00 323.50 o 2 7 0 742.11 799.77 177.33 o 3 7 0 6406.96 7106.17 244.98 o 4 7 0 11927.46 13294.06 288.13 o 5 7 0 1067.23 1334.33 229.51 o 6 7 0 10793.37 10980.02 393.84 o 7 7 0 3080.75 2926.53 380.36 o 8 7 0 1652.47 1416.42 409.69 o 9 7 0 6371.28 6648.87 516.69 o 0 8 0 52425.71 50223.65 659.07 o 1 8 0 112725.48 108715.68 1207.43 o 2 8 0 7834.85 7145.31 203.11 o 3 8 0 29101.07 28436.98 341.66 o 4 8 0 20662.18 20619.21 388.24 o 5 8 0 30583.08 31169.46 413.61 o 6 8 0 537.92 634.38 332.75 o 7 8 0 3602.53 3143.57 407.93 o 8 8 0 1867.32 2105.18 407.35 o 9 8 0 75.28 26.87 558.36 o 1 9 0 48535.41 48740.66 426.21 o 2 9 0 2789.50 3112.66 215.01 o 3 9 0 21327.10 22729.93 320.69 o 4 9 0 2025.86 2289.35 296.49 o 5 9 0 5046.43 4677.65 349.94 o 6 9 0 9.92 260.11 346.03 o 7 9 0 33.01 0.00 401.69 o 8 9 0 5640.07 6814.47 497.09 o 9 9 0 1070.15 201.18 502.20 o 0 10 0 4083.82 5003.79 457.28 o 1 10 0 15.10 371.82 263.14 o 2 10 0 82845.41 80116.48 1741.39 o 3 10 0 2620.94 2810.33 295.69 o 4 10 0 12509.46 12505.60 369.80 o 5 10 0 2915.66 2703.49 350.96 o 6 10 0 441.35 463.06 344.87 o 7 10 0 1873.97 1791.59 389.12 o 8 10 0 1099.21 1429.92 472.85 o 1 11 0 26935.95 27390.73 534.51 o 2 11 0 108929.76 110222.88 846.83 o 3 11 0 25187.78 26536.15 438.41 o 4 11 0 37294.61 38621.08 532.76 o 5 11 0 1348.40 1601.81 319.73 o 6 11 0 3251.91 2872.79 482.24 o 7 11 0 10.01 198.11 374.70 o 8 11 0 7085.91 6609.31 624.01 o 0 12 0 2929.06 2850.65 404.73 o 1 12 0 1.21 190.18 288.25 o 2 12 0 34006.94 34085.09 482.80 o 3 12 0 816.86 1105.62 361.45 o 4 12 0 15408.16 14576.51 392.14 o 5 12 0 11067.44 10504.82 484.72 o 6 12 0 76.17 577.03 442.02 o 7 12 0 2005.36 1449.72 544.41 o 8 12 0 4987.88 4754.20 799.20 o 1 13 0 5300.66 4795.43 343.87 o 2 13 0 9768.74 9614.89 393.54 o 3 13 0 72148.02 73687.55 972.62 o 4 13 0 5516.42 5996.01 462.24 o 5 13 0 1968.29 2036.76 431.94 o 6 13 0 349.51 277.23 445.10 o 7 13 0 10329.49 8550.44 699.91 o 0 14 0 1.47 860.17 516.89 o 1 14 0 3801.56 3502.43 322.95 o 2 14 0 908.76 1107.40 377.21 o 3 14 0 20360.38 20042.79 874.39 o 4 14 0 14830.36 15452.67 597.10 o 5 14 0 51.38 665.76 512.44 o 6 14 0 314.55 155.46 643.22 o 7 14 0 59.93 162.47 428.88 o 1 15 0 1815.73 1743.03 357.77 o 2 15 0 57.85 648.51 373.82 o 3 15 0 2020.47 1943.01 426.57 o 4 15 0 20251.39 19797.65 557.05 o 5 15 0 516.10 242.04 623.79 o 6 15 0 14655.03 14837.53 729.68 o 0 16 0 5354.67 4752.15 562.51 o 1 16 0 3045.88 2276.48 480.49 o 2 16 0 6419.30 6645.58 416.86 o 3 16 0 2899.54 3536.55 474.92 o 4 16 0 1476.85 1683.04 453.02 o 5 16 0 9023.12 10757.80 899.62 o 1 17 0 3365.45 2838.51 587.65 o 2 17 0 2710.31 2836.54 433.53 o 3 17 0 41.26 317.55 431.43 o 4 17 0 32328.92 34237.07 766.34 o 0 18 0 7908.38 7862.56 951.86 o 1 18 0 46.25 435.02 480.07 o 2 18 0 4.58 335.66 508.24 o 3 18 0 761.13 508.51 454.28 o 1 19 0 150.31 590.88 473.00 o -10 1 1 0.06 534.50 401.44 o -9 1 1 347.41 91.90 409.96 o -8 1 1 11333.13 11177.21 476.35 o -7 1 1 37506.02 37826.11 557.21 o -6 1 1 1124.94 1430.03 235.33 o -5 1 1 6.80 494.70 201.58 o -4 1 1 941.26 1214.67 219.11 o -3 1 1 3262.26 3849.45 179.52 o -2 1 1 55515.04 55763.11 437.51 o 1 1 1 24848.09 25717.02 339.85 o 2 1 1 8216.52 9273.63 157.17 o 3 1 1 3867.26 5304.35 141.64 o 4 1 1 5057.89 5906.90 224.74 o 5 1 1 62220.02 63463.06 688.02 o 6 1 1 30016.92 30292.66 482.79 o 7 1 1 3627.62 3069.56 379.50 o 8 1 1 4587.09 4149.64 403.41 o 9 1 1 1865.95 1131.00 380.26 o 10 1 1 36.40 569.24 436.73 o -10 2 1 965.60 691.89 466.88 o -9 2 1 6561.12 6505.53 440.55 o -8 2 1 3878.76 2901.20 349.94 o -7 2 1 4487.75 4155.27 286.53 o -6 2 1 6277.07 6225.11 256.57 o -5 2 1 7334.91 6783.85 218.42 o -4 2 1 1930.76 1305.69 215.24 o -3 2 1 1804.81 3065.23 232.91 o -2 2 1 35995.94 34964.16 360.13 o -1 2 1 16853.81 15238.46 202.33 o 1 2 1 11204.85 10465.45 150.36 o 2 2 1 118725.07 124350.94 1085.78 o 3 2 1 18741.71 18973.19 262.81 o 4 2 1 8554.03 9439.31 232.84 o 5 2 1 670.32 766.96 212.27 o 6 2 1 26066.35 26885.85 440.60 o 7 2 1 53274.05 55101.53 485.29 o 8 2 1 146.22 187.46 303.76 o 9 2 1 108.97 341.40 369.80 o 10 2 1 2087.12 2066.58 470.11 o -10 3 1 8151.93 7517.73 601.16 o -9 3 1 14009.77 13850.32 542.66 o -8 3 1 6091.17 5388.11 431.81 o -7 3 1 796.88 834.79 272.16 o -6 3 1 55958.48 57729.04 435.31 o -5 3 1 14957.78 15905.26 293.60 o -4 3 1 23104.00 22615.59 282.74 o -3 3 1 9211.46 10236.90 231.15 o -2 3 1 6878.21 7582.93 182.60 o -1 3 1 147495.70 145811.36 2219.88 o 0 3 1 20146.55 22063.56 280.52 o 1 3 1 7345.75 5322.08 132.85 o 2 3 1 36533.99 33842.43 291.01 o 3 3 1 23980.90 22952.33 574.96 o 4 3 1 20235.13 17891.21 271.12 o 5 3 1 20141.54 20424.99 270.81 o 6 3 1 20530.78 19328.05 327.20 o 7 3 1 3327.99 3331.62 334.28 o 8 3 1 23.53 372.09 350.02 o 9 3 1 6.94 106.71 412.61 o 10 3 1 1901.37 1630.83 507.88 o -10 4 1 3106.59 2823.96 636.57 o -9 4 1 402.26 201.82 410.30 o -8 4 1 3117.12 3138.16 342.57 o -7 4 1 22313.77 22747.74 561.19 o -6 4 1 1967.60 1945.28 259.77 o -5 4 1 2.51 273.05 230.44 o -4 4 1 21531.48 20831.11 282.31 o -3 4 1 40407.88 38885.09 345.11 o -2 4 1 2691.43 4127.51 151.20 o -1 4 1 19428.47 17299.79 214.37 o 0 4 1 251990.52 255976.34 2197.40 o 1 4 1 161402.05 165363.22 1500.39 o 2 4 1 102432.96 98803.00 787.59 o 3 4 1 42476.36 43512.43 373.12 o 4 4 1 4656.58 4158.96 196.06 o 5 4 1 23079.49 23665.48 311.35 o 6 4 1 25782.99 25751.83 495.22 o 7 4 1 5438.77 4914.96 330.35 o 8 4 1 18070.86 18482.60 548.06 o 9 4 1 12970.86 11264.93 513.32 o 10 4 1 274.82 694.01 631.49 o -9 5 1 71.55 609.69 434.56 o -8 5 1 1866.18 2011.30 343.20 o -7 5 1 16606.08 17232.63 382.23 o -6 5 1 459.11 416.50 235.01 o -5 5 1 9765.18 10037.83 261.32 o -4 5 1 8857.44 9074.69 211.43 o -3 5 1 1498.66 1242.34 196.95 o -2 5 1 84.47 269.67 111.58 o -1 5 1 107283.67 111822.19 830.55 o 0 5 1 16285.30 12165.13 302.66 o 1 5 1 654.96 908.82 148.43 o 2 5 1 3527.92 2470.16 143.88 o 3 5 1 41968.94 38186.20 242.15 o 4 5 1 16753.92 16869.10 263.26 o 5 5 1 58063.82 55710.10 585.37 o 6 5 1 2623.97 3072.15 290.82 o 7 5 1 2385.62 2908.66 320.16 o 8 5 1 689.04 648.39 321.26 o 9 5 1 2179.16 1798.26 462.02 o -9 6 1 23330.23 23552.37 585.30 o -8 6 1 13657.28 13546.67 468.51 o -7 6 1 32.10 269.51 338.74 o -6 6 1 20627.02 20763.18 364.23 o -5 6 1 913.15 933.22 204.71 o -4 6 1 12255.77 14497.40 261.57 o -3 6 1 24143.89 26878.37 308.06 o -2 6 1 37180.27 35581.66 391.96 o -1 6 1 5282.68 4297.93 190.99 o 0 6 1 2108.39 3586.15 268.78 o 1 6 1 123017.02 125400.77 1968.80 o 2 6 1 24420.35 23615.50 345.67 o 3 6 1 883.73 860.74 132.21 o 4 6 1 2675.04 2998.57 228.48 o 5 6 1 7747.48 8107.97 234.83 o 6 6 1 3020.16 3274.62 311.32 o 7 6 1 39708.15 41085.16 651.61 o 8 6 1 685.19 629.97 399.23 o 9 6 1 285.58 394.19 393.94 o -9 7 1 72.92 433.38 433.33 o -8 7 1 4014.76 3561.26 401.84 o -7 7 1 5221.24 4895.74 332.96 o -6 7 1 8752.37 8619.95 377.74 o -5 7 1 6263.30 6042.16 280.23 o -4 7 1 1813.75 2206.29 232.29 o -3 7 1 7353.87 7108.14 272.38 o -2 7 1 70748.84 72378.30 723.01 o -1 7 1 27027.84 31465.49 317.12 o 0 7 1 6974.99 7250.12 382.09 o 1 7 1 51135.90 50062.51 771.83 o 2 7 1 1598.36 1443.86 181.51 o 3 7 1 14116.42 13762.87 258.82 o 4 7 1 125103.88 126452.61 1237.90 o 5 7 1 27388.70 27452.57 321.46 o 6 7 1 18498.60 19891.46 580.62 o 7 7 1 2215.87 1894.95 384.08 o 8 7 1 1896.88 1381.83 396.11 o 9 7 1 329.96 634.97 422.47 o -9 8 1 160.17 320.45 467.62 o -8 8 1 30253.04 29770.38 589.12 o -7 8 1 28787.96 29215.45 712.06 o -6 8 1 687.74 811.84 316.36 o -5 8 1 19529.34 20099.02 371.85 o -4 8 1 25721.28 25001.74 406.66 o -3 8 1 482.30 753.12 227.95 o -2 8 1 18413.50 18683.14 362.13 o -1 8 1 6443.42 6944.03 221.35 o 0 8 1 3122.21 3244.33 335.48 o 1 8 1 577.80 767.24 199.12 o 2 8 1 146.90 410.32 168.68 o 3 8 1 86.54 384.04 229.18 o 4 8 1 1236.65 1359.27 252.64 o 5 8 1 6384.25 6622.27 260.23 o 6 8 1 12.03 634.40 346.98 o 7 8 1 5779.85 5075.10 408.95 o 8 8 1 5396.72 5401.74 460.28 o 9 8 1 118.43 621.31 429.44 o -9 9 1 279.28 661.28 485.66 o -8 9 1 500.92 602.08 470.12 o -7 9 1 3108.15 3161.35 432.02 o -6 9 1 7671.68 8029.08 441.02 o -5 9 1 4216.83 4341.72 346.71 o -4 9 1 79.49 539.72 286.28 o -3 9 1 21895.62 22024.69 343.19 o -2 9 1 27.45 522.67 237.47 o -1 9 1 13695.47 13173.73 253.16 o 0 9 1 3231.11 3840.95 294.87 o 1 9 1 68289.53 68115.93 704.91 o 2 9 1 7286.87 7756.95 231.11 o 3 9 1 85699.05 88893.78 617.38 o 4 9 1 669.18 1109.31 302.59 o 5 9 1 23257.27 24675.41 532.20 o 6 9 1 1666.94 1375.29 382.91 o 7 9 1 1006.48 921.16 483.32 o 8 9 1 5888.80 5638.62 493.14 o 9 9 1 4120.98 3908.69 735.58 o -8 10 1 3.70 380.70 470.55 o -7 10 1 800.99 790.19 381.11 o -6 10 1 47.18 490.75 364.21 o -5 10 1 5107.19 5192.46 353.93 o -4 10 1 13046.57 13434.72 369.30 o -3 10 1 35334.94 35741.73 441.01 o -2 10 1 1816.17 2442.54 328.53 o -1 10 1 8612.06 8253.75 308.71 o 0 10 1 16330.24 16293.49 350.00 o 1 10 1 533.09 751.19 237.70 o 2 10 1 4851.96 4942.85 275.93 o 3 10 1 27.02 517.37 262.66 o 4 10 1 1700.08 1937.40 297.41 o 5 10 1 30.38 569.31 348.36 o 6 10 1 124.80 381.34 374.78 o 7 10 1 3994.21 3892.65 483.50 o 8 10 1 4615.31 4138.11 520.87 o -8 11 1 294.04 543.50 658.52 o -7 11 1 270.27 618.57 418.39 o -6 11 1 16105.40 16127.04 482.96 o -5 11 1 7774.50 7381.77 373.77 o -4 11 1 4707.83 4242.76 345.18 o -3 11 1 6924.90 7216.60 346.56 o -2 11 1 18206.28 17585.49 453.16 o -1 11 1 19072.46 19851.69 338.35 o 0 11 1 9345.66 8882.43 284.73 o 1 11 1 7900.59 8765.36 343.78 o 2 11 1 27334.05 27677.70 579.92 o 3 11 1 26852.23 27379.63 432.08 o 4 11 1 6516.91 6743.77 388.01 o 5 11 1 697.96 1002.23 374.04 o 6 11 1 1985.64 1895.99 374.11 o 7 11 1 1288.11 1587.50 469.77 o 8 11 1 691.90 566.90 524.89 o -8 12 1 3374.02 2701.33 595.34 o -7 12 1 13027.52 13430.81 638.82 o -6 12 1 4047.96 4407.31 492.08 o -5 12 1 942.27 879.23 368.58 o -4 12 1 18136.40 18624.74 429.60 o -3 12 1 5957.53 5916.64 487.70 o -2 12 1 13801.69 14326.38 440.18 o -1 12 1 4034.36 3832.82 325.63 o 0 12 1 44.21 439.63 243.43 o 1 12 1 6131.94 5991.90 345.43 o 2 12 1 2564.21 2789.18 359.90 o 3 12 1 12319.08 12473.64 446.17 o 4 12 1 1580.38 1992.54 374.15 o 5 12 1 200.63 777.08 472.69 o 6 12 1 3028.34 3207.63 485.08 o 7 12 1 0.96 276.32 502.37 o 8 12 1 287.01 678.47 667.50 o -7 13 1 3465.96 3508.87 677.23 o -6 13 1 88.16 287.17 470.46 o -5 13 1 11746.10 11445.97 471.31 o -4 13 1 1063.07 1388.21 389.57 o -3 13 1 8759.13 9421.44 476.37 o -2 13 1 2851.80 3271.74 356.42 o -1 13 1 2157.59 1699.63 304.57 o 0 13 1 397.33 456.43 268.25 o 1 13 1 30429.81 30964.91 419.30 o 2 13 1 2667.66 2176.37 361.42 o 3 13 1 69.45 575.68 361.65 o 4 13 1 51914.09 56200.27 910.08 o 5 13 1 14998.67 14836.07 536.46 o 6 13 1 4631.47 5081.28 492.31 o 7 13 1 1665.26 649.71 751.76 o -7 14 1 644.13 1055.98 543.27 o -6 14 1 1226.75 1103.69 510.38 o -5 14 1 14897.45 16975.86 645.57 o -4 14 1 8338.68 7501.22 504.34 o -3 14 1 47.10 119.89 360.80 o -2 14 1 1247.39 1339.47 377.95 o -1 14 1 313.25 493.86 304.43 o 0 14 1 3.52 382.84 353.30 o 1 14 1 1197.00 1059.68 298.53 o 2 14 1 6691.26 6379.92 388.34 o 3 14 1 5443.79 5046.87 466.87 o 4 14 1 1526.09 1828.52 406.17 o 5 14 1 1363.14 1336.28 473.39 o 6 14 1 14.87 0.00 694.78 o 7 14 1 0.37 737.03 926.24 o -6 15 1 1262.69 1876.40 822.02 o -5 15 1 430.57 1063.67 618.42 o -4 15 1 3377.70 2765.21 453.37 o -3 15 1 6599.12 6432.46 478.51 o -2 15 1 7.00 558.03 385.27 o -1 15 1 2264.91 2354.62 354.02 o 0 15 1 117.17 991.02 390.51 o 1 15 1 3898.98 3627.16 369.43 o 2 15 1 11260.52 12028.51 478.15 o 3 15 1 38159.03 39618.96 911.11 o 4 15 1 4557.60 4434.12 446.99 o 5 15 1 11230.33 12271.16 755.70 o 6 15 1 5549.63 5720.91 833.31 o -5 16 1 4993.23 5341.02 997.97 o -4 16 1 1107.88 704.71 457.53 o -3 16 1 7508.08 7459.72 525.32 o -2 16 1 5854.81 5376.50 447.13 o -1 16 1 980.01 1220.78 418.53 o 0 16 1 4659.77 4382.26 398.91 o 1 16 1 4028.67 4066.26 476.04 o 2 16 1 4708.38 4497.42 445.01 o 3 16 1 8672.65 8518.52 480.61 o 4 16 1 0.68 290.90 413.68 o 5 16 1 7237.59 6135.66 744.19 o -4 17 1 207.61 380.46 520.03 o -3 17 1 1209.18 892.89 434.88 o -2 17 1 3920.45 3976.29 442.63 o -1 17 1 1178.29 1128.67 482.94 o 0 17 1 5287.49 4977.42 420.37 o 1 17 1 774.35 1199.82 449.97 o 2 17 1 552.86 360.69 416.20 o 3 17 1 1064.12 1008.71 510.85 o 4 17 1 1715.45 1599.88 492.99 o -3 18 1 4343.85 4006.04 593.51 o -2 18 1 1752.88 1995.45 502.46 o -1 18 1 757.18 511.01 406.83 o 0 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