# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' lv17_1 in C2/c LAST... Corr con E, Mu*R=0.5' _shelx_refln_list_code 4 _shelx_F_calc_maximum 583.92 _exptl_crystal_F_000 3344.00 _reflns_d_resolution_high 0.8409 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 26.8074 _cell_length_b 14.3442 _cell_length_c 20.3758 _cell_angle_alpha 90.000 _cell_angle_beta 126.362 _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 159646.84 159566.09 1380.98 o 4 0 0 30535.64 33226.29 956.54 o 6 0 0 28581.38 26896.98 1006.23 o 8 0 0 155273.86 153741.97 2337.52 o 10 0 0 109456.88 108082.75 2053.87 o 12 0 0 34283.89 35793.63 1159.44 o 14 0 0 1787.00 1679.12 231.89 o 16 0 0 9501.17 9242.41 434.79 o 18 0 0 6079.92 5718.53 378.89 o 20 0 0 3613.75 3178.11 364.40 o 22 0 0 413.07 606.64 302.28 o 24 0 0 711.17 1202.92 308.49 o 3 1 0 31642.21 33131.25 618.51 o 5 1 0 3.24 74.17 194.62 o 7 1 0 3520.89 3766.01 249.49 o 9 1 0 21028.37 22322.92 752.60 o 11 1 0 748.65 680.54 171.85 o 13 1 0 503.65 379.91 150.71 o 15 1 0 293.65 295.61 207.04 o 17 1 0 61.66 -87.84 177.46 o 19 1 0 468.63 537.28 197.64 o 21 1 0 354.23 557.60 565.23 o 23 1 0 123.31 353.77 214.38 o 25 1 0 1.89 85.62 340.59 o 0 2 0 13368.72 16114.17 645.97 o 2 2 0 45019.75 47406.68 1089.05 o 4 2 0 636.85 809.54 140.79 o 6 2 0 11522.53 12608.93 629.41 o 8 2 0 40872.78 41828.93 1300.23 o 10 2 0 84882.95 91850.56 1871.67 o 12 2 0 50219.78 48895.32 1356.13 o 14 2 0 1.90 153.21 209.11 o 16 2 0 15702.00 14851.21 699.81 o 18 2 0 7579.36 7364.53 407.88 o 20 2 0 5877.65 5111.90 403.73 o 22 2 0 965.91 658.40 335.41 o 24 2 0 1222.88 1492.78 364.40 o 1 3 0 318.97 239.31 122.16 o 3 3 0 2483.89 2836.49 163.56 o 5 3 0 15906.94 16644.20 842.67 o 7 3 0 645.23 693.59 178.06 o 9 3 0 13513.03 13905.02 695.66 o 11 3 0 25370.87 25576.04 1016.58 o 13 3 0 1014.31 863.37 217.40 o 15 3 0 10.49 -130.44 225.68 o 17 3 0 382.15 575.58 269.16 o 19 3 0 6420.47 6480.45 424.44 o 21 3 0 2077.58 1513.49 351.97 o 23 3 0 0.96 407.88 300.21 o 25 3 0 61.50 525.89 333.34 o 0 4 0 40066.47 41717.13 1254.68 o 2 4 0 19194.30 19898.92 913.06 o 4 4 0 314.27 120.09 171.85 o 6 4 0 7840.38 7865.57 387.17 o 8 4 0 47717.71 46924.27 1383.05 o 10 4 0 30246.69 33033.74 1126.31 o 12 4 0 3097.28 3271.28 265.02 o 14 4 0 381.06 509.33 236.03 o 16 4 0 4441.83 4439.01 341.62 o 18 4 0 10010.23 9886.31 476.20 o 20 4 0 10993.08 10434.98 540.38 o 22 4 0 919.01 821.96 347.83 o 24 4 0 507.18 1055.92 366.47 o 1 5 0 14253.15 13815.88 517.34 o 3 5 0 3567.32 3590.13 202.90 o 5 5 0 386.94 345.76 169.78 o 7 5 0 488.23 267.09 190.48 o 9 5 0 3497.48 3339.61 242.24 o 11 5 0 6298.03 6300.32 345.76 o 13 5 0 308.57 95.24 246.38 o 15 5 0 3211.86 3231.94 312.64 o 17 5 0 1016.08 1217.41 298.14 o 19 5 0 1137.13 1294.02 341.62 o 21 5 0 2106.27 1641.85 372.68 o 23 5 0 318.43 494.83 318.85 o 0 6 0 262.73 480.34 171.85 o 2 6 0 3328.74 3149.13 215.32 o 4 6 0 12700.77 13350.14 668.75 o 6 6 0 4679.68 4430.72 256.73 o 8 6 0 23965.39 24385.54 985.53 o 10 6 0 1608.40 1875.81 252.59 o 12 6 0 307.34 260.87 225.68 o 14 6 0 310.34 202.90 262.94 o 16 6 0 4661.08 4430.72 389.24 o 18 6 0 11805.91 11755.91 536.24 o 20 6 0 4625.39 4643.98 461.71 o 22 6 0 88.52 188.41 339.55 o 24 6 0 154.65 -372.68 372.68 o 1 7 0 11352.31 11925.42 406.80 o 3 7 0 465.68 -28.99 190.48 o 5 7 0 10489.14 10499.16 480.34 o 7 7 0 9645.70 9600.59 548.66 o 9 7 0 1027.73 695.67 267.09 o 11 7 0 891.93 960.68 258.80 o 13 7 0 78.41 130.44 236.03 o 15 7 0 2102.49 2256.77 310.56 o 17 7 0 700.79 1101.47 322.99 o 19 7 0 112.85 -333.34 333.34 o 21 7 0 1.35 -285.72 318.85 o 23 7 0 34.74 817.82 304.35 o 0 8 0 54785.18 59164.66 1501.06 o 2 8 0 550.32 269.16 190.48 o 4 8 0 1312.69 1428.60 219.47 o 6 8 0 7303.60 6979.43 364.40 o 8 8 0 31587.10 31839.10 1062.13 o 10 8 0 3022.92 3258.86 300.21 o 12 8 0 102.63 -118.01 246.38 o 14 8 0 15.10 486.55 248.45 o 16 8 0 3894.08 3693.65 376.82 o 18 8 0 6656.35 6385.21 486.55 o 20 8 0 345.06 467.92 325.06 o 22 8 0 1.16 -169.78 351.97 o 1 9 0 3292.20 3184.79 197.58 o 3 9 0 15085.42 16323.28 722.58 o 5 9 0 12940.12 15515.82 761.92 o 7 9 0 2167.18 1853.04 302.28 o 9 9 0 1431.79 795.05 312.64 o 11 9 0 1614.94 1416.18 302.28 o 13 9 0 2372.69 2084.92 339.55 o 15 9 0 2405.04 2629.45 343.69 o 17 9 0 467.09 519.68 322.99 o 19 9 0 0.78 -60.04 306.42 o 21 9 0 260.80 198.76 331.27 o 0 10 0 34378.39 32948.85 1070.41 o 2 10 0 6276.81 5915.22 360.26 o 4 10 0 359.33 716.37 275.37 o 6 10 0 2141.15 2012.46 306.42 o 8 10 0 7712.15 8027.06 418.23 o 10 10 0 4618.61 5124.32 366.47 o 12 10 0 3199.34 2138.76 345.76 o 14 10 0 454.89 701.88 304.35 o 16 10 0 1540.86 1229.84 337.48 o 18 10 0 452.98 637.69 329.20 o 20 10 0 578.98 467.92 356.11 o 1 11 0 4746.44 4973.08 265.72 o 3 11 0 16060.08 17014.81 724.65 o 5 11 0 4816.22 5002.16 362.33 o 7 11 0 2001.03 1645.99 318.85 o 9 11 0 0.99 -165.63 298.14 o 11 11 0 4554.77 5031.15 405.80 o 13 11 0 6906.51 7292.06 480.34 o 15 11 0 1053.56 917.20 356.11 o 17 11 0 122.95 -322.99 333.34 o 19 11 0 96.11 674.96 306.42 o 0 12 0 219.34 256.73 269.16 o 2 12 0 1434.51 1617.01 316.78 o 4 12 0 129.22 467.92 283.65 o 6 12 0 16.56 -68.32 273.30 o 8 12 0 138.10 445.14 258.80 o 10 12 0 2466.51 3039.39 383.03 o 12 12 0 4452.68 5024.94 432.72 o 14 12 0 969.57 882.00 370.61 o 16 12 0 42.90 -337.48 337.48 o 18 12 0 232.92 -155.28 358.18 o 1 13 0 877.30 942.70 216.44 o 3 13 0 1729.07 1985.54 335.41 o 5 13 0 1524.56 1757.80 337.48 o 7 13 0 453.76 592.14 322.99 o 9 13 0 51.48 -109.73 318.85 o 11 13 0 2098.48 1950.35 368.54 o 13 13 0 3124.21 3165.69 428.58 o 15 13 0 816.68 1118.03 354.04 o 0 14 0 5941.91 5577.74 461.71 o 2 14 0 610.55 813.68 314.71 o 4 14 0 5.51 248.45 287.79 o 6 14 0 49.11 -225.68 287.79 o 8 14 0 549.60 428.58 325.06 o 10 14 0 1172.86 1395.47 362.33 o 12 14 0 432.28 192.55 335.41 o 14 14 0 27.03 -271.23 337.48 o 1 15 0 0.75 -309.40 339.55 o 3 15 0 220.93 -318.85 318.85 o 5 15 0 395.32 289.86 347.83 o 7 15 0 76.11 93.17 291.93 o 9 15 0 46.12 80.75 327.13 o 11 15 0 374.18 217.40 366.47 o 0 16 0 176.76 33.13 318.85 o 2 16 0 66.03 -254.66 331.27 o 4 16 0 0.18 343.69 325.06 o 6 16 0 44.60 -360.26 360.26 o 8 16 0 249.02 314.71 351.97 o 1 17 0 114.87 324.29 245.94 o -25 1 1 38.05 130.70 226.10 o -23 1 1 2790.38 2728.02 349.90 o -21 1 1 5404.58 5794.73 278.15 o -19 1 1 6487.58 6588.82 276.70 o -17 1 1 10014.54 9465.38 354.04 o -15 1 1 4456.25 4295.53 351.97 o -13 1 1 44047.16 42902.54 899.38 o -11 1 1 63111.13 60738.30 1078.97 o -9 1 1 47511.52 47201.98 1262.96 o -7 1 1 434.35 472.06 108.31 o -5 1 1 12804.74 13928.73 486.55 o -3 1 1 273727.81 268242.88 4800.30 o -1 1 1 254960.84 187218.31 36016.64 o 1 1 1 10930.82 12130.81 291.37 o 3 1 1 4126.44 3951.68 151.50 o 5 1 1 13156.22 12808.71 465.38 o 7 1 1 121226.59 122546.34 1474.71 o 9 1 1 58184.29 57237.24 1085.94 o 11 1 1 542.14 827.70 208.08 o 13 1 1 13531.16 12390.82 655.29 o 15 1 1 8260.88 7589.92 278.24 o 17 1 1 3942.52 3962.82 233.23 o 19 1 1 1004.27 955.23 306.42 o 21 1 1 47.21 88.75 198.53 o 23 1 1 1905.40 1992.09 265.57 o -26 2 1 10.38 -49.69 339.55 o -24 2 1 72.18 501.04 320.92 o -22 2 1 3302.73 2424.48 420.30 o -20 2 1 779.64 879.93 289.86 o -18 2 1 78.83 449.28 244.31 o -16 2 1 309.61 -53.83 240.17 o -14 2 1 6738.61 7565.36 370.61 o -12 2 1 14197.54 13687.62 679.10 o -10 2 1 29236.45 29555.41 1134.60 o -8 2 1 2650.81 3058.03 196.69 o -6 2 1 2600.32 2795.08 180.13 o -4 2 1 824.83 633.55 136.65 o -2 2 1 66203.38 66566.45 1229.84 o 0 2 1 40127.68 41956.59 703.46 o 2 2 1 7324.58 7662.67 383.03 o 4 2 1 60901.02 66934.99 1498.99 o 6 2 1 10605.72 12306.65 602.50 o 8 2 1 17402.21 16842.96 824.03 o 10 2 1 1113.92 894.43 198.76 o 12 2 1 8432.21 9062.28 455.49 o 14 2 1 768.73 759.85 238.10 o 16 2 1 1612.93 1478.29 298.14 o 18 2 1 2431.92 2457.60 298.14 o 20 2 1 1087.52 1298.16 310.56 o 22 2 1 3.45 -161.49 312.64 o 24 2 1 1.88 -14.49 337.48 o -25 3 1 25.03 130.44 333.34 o -23 3 1 2177.64 2525.93 387.17 o -21 3 1 10541.25 11093.37 496.90 o -19 3 1 1792.78 1260.89 322.99 o -17 3 1 570.70 1105.61 254.66 o -15 3 1 1412.82 1546.61 246.38 o -13 3 1 32672.93 30944.67 1118.03 o -11 3 1 11212.70 11646.18 619.06 o -9 3 1 32714.36 32801.85 1165.65 o -7 3 1 691.76 799.19 178.06 o -5 3 1 10657.58 10855.27 596.28 o -3 3 1 113904.86 117461.80 1904.80 o -1 3 1 98234.14 102952.58 1233.43 o 1 3 1 583.33 367.08 95.82 o 3 3 1 26162.58 27002.57 1024.86 o 5 3 1 26230.65 25526.35 1053.85 o 7 3 1 61773.26 64359.37 1600.44 o 9 3 1 57355.74 54930.62 1455.51 o 11 3 1 8.62 41.41 178.06 o 13 3 1 1301.11 1505.20 246.38 o 15 3 1 18420.06 16379.19 718.44 o 17 3 1 8653.66 9147.17 426.51 o 19 3 1 4568.66 4528.03 385.10 o 21 3 1 85.73 -236.03 298.14 o 23 3 1 2475.90 1977.26 420.30 o -24 4 1 1273.46 1265.03 376.82 o -22 4 1 2522.43 2534.21 401.66 o -20 4 1 5719.17 4675.03 414.09 o -18 4 1 2214.33 2024.88 312.64 o -16 4 1 928.39 517.61 262.94 o -14 4 1 115.12 155.28 213.25 o -12 4 1 1107.19 1037.29 207.04 o -10 4 1 10782.75 11089.23 527.96 o -8 4 1 5525.32 5993.90 304.35 o -6 4 1 70.80 217.40 169.78 o -4 4 1 1006.61 1064.20 167.70 o -2 4 1 13977.05 15546.87 685.31 o 0 4 1 22457.72 25542.97 732.42 o 2 4 1 14002.26 15346.04 710.16 o 4 4 1 15013.29 14435.05 770.20 o 6 4 1 15222.75 15420.58 759.85 o 8 4 1 19939.60 17470.30 859.23 o 10 4 1 12666.46 12348.05 616.99 o 12 4 1 2162.73 2565.26 267.09 o 14 4 1 5862.47 6068.44 362.33 o 16 4 1 24.43 320.92 277.44 o 18 4 1 5133.91 4484.56 428.58 o 20 4 1 875.80 565.23 320.92 o 22 4 1 197.40 289.86 333.34 o 24 4 1 1214.13 1443.09 401.66 o -25 5 1 36.64 256.73 300.21 o -23 5 1 3166.67 3256.79 412.02 o -21 5 1 6605.80 7463.91 472.06 o -19 5 1 9910.74 9830.41 494.83 o -17 5 1 495.47 337.48 277.44 o -15 5 1 305.31 370.61 242.24 o -13 5 1 9837.66 10660.65 496.90 o -11 5 1 1092.99 612.85 211.18 o -9 5 1 16232.30 15116.22 757.78 o -7 5 1 19919.37 20942.42 1000.02 o -5 5 1 19619.91 19310.92 935.84 o -3 5 1 33154.48 31644.48 1190.50 o -1 5 1 2393.77 2332.55 168.74 o 1 5 1 859.36 674.21 122.16 o 3 5 1 2483.50 2370.64 192.55 o 5 5 1 18075.24 17116.26 877.86 o 7 5 1 9791.25 9507.42 378.89 o 9 5 1 1211.06 1020.72 213.25 o 11 5 1 2079.72 1805.42 256.73 o 13 5 1 456.03 -192.55 267.09 o 15 5 1 16312.62 18112.14 668.75 o 17 5 1 19479.37 19834.74 610.78 o 19 5 1 5645.75 5799.28 441.00 o 21 5 1 40.32 103.52 318.85 o 23 5 1 636.53 331.27 376.82 o -24 6 1 11.81 0.00 310.56 o -22 6 1 108.18 -43.48 318.85 o -20 6 1 928.44 530.03 362.33 o -18 6 1 1328.46 1608.73 316.78 o -16 6 1 1354.51 1211.20 296.07 o -14 6 1 22.04 10.35 225.68 o -12 6 1 795.87 1004.16 256.73 o -10 6 1 867.56 873.72 229.82 o -8 6 1 3870.68 4341.70 256.73 o -6 6 1 4218.93 4828.25 254.66 o -4 6 1 7992.51 7964.95 432.72 o -2 6 1 5629.02 6476.31 322.99 o 0 6 1 5413.75 5500.09 180.57 o 2 6 1 2738.20 2778.52 209.11 o 4 6 1 2885.29 2863.41 223.61 o 6 6 1 2018.81 2262.98 219.47 o 8 6 1 4831.51 4567.37 283.65 o 10 6 1 31.40 337.48 209.11 o 12 6 1 5256.24 5480.43 341.62 o 14 6 1 3311.76 3285.78 331.27 o 16 6 1 533.27 525.89 327.13 o 18 6 1 776.59 1126.31 347.83 o 20 6 1 982.04 664.61 351.97 o 22 6 1 23.75 294.00 331.27 o -23 7 1 54.40 753.64 312.64 o -21 7 1 2974.31 1958.63 436.86 o -19 7 1 7367.77 7267.21 484.48 o -17 7 1 2033.38 1496.92 327.13 o -15 7 1 10.39 -31.06 254.66 o -13 7 1 1128.36 1267.10 285.72 o -11 7 1 27664.44 28391.83 956.54 o -9 7 1 40288.56 41093.93 1265.03 o -7 7 1 8554.42 8403.88 335.41 o -5 7 1 6091.98 6586.04 374.75 o -3 7 1 14122.18 13619.30 685.31 o -1 7 1 42853.52 42464.05 975.17 o 1 7 1 23484.62 21425.68 703.45 o 3 7 1 1555.78 1575.60 215.32 o 5 7 1 40690.73 39375.47 1254.68 o 7 7 1 79603.33 79568.77 1677.05 o 9 7 1 7159.36 7600.55 358.18 o 11 7 1 378.45 753.64 225.68 o 13 7 1 609.65 871.65 262.94 o 15 7 1 10769.54 11105.80 511.40 o 17 7 1 8656.95 8751.71 507.26 o 19 7 1 1082.11 1395.47 329.20 o 21 7 1 178.99 631.48 310.56 o -22 8 1 5.10 -144.93 322.99 o -20 8 1 5.59 43.48 304.35 o -18 8 1 512.56 356.11 343.69 o -16 8 1 5390.20 5122.25 395.45 o -14 8 1 803.45 1037.29 291.93 o -12 8 1 23.19 134.58 244.31 o -10 8 1 1454.19 1269.17 291.93 o -8 8 1 4093.01 4002.14 306.42 o -6 8 1 11806.96 11745.56 585.93 o -4 8 1 2686.15 2354.08 236.03 o -2 8 1 224.56 89.03 190.48 o 0 8 1 3.93 236.68 136.60 o 2 8 1 9567.94 8946.33 486.55 o 4 8 1 7622.42 8207.19 335.41 o 6 8 1 8385.14 8486.70 407.88 o 8 8 1 472.97 604.57 254.66 o 10 8 1 194.52 -10.35 227.75 o 12 8 1 1903.20 1337.50 314.71 o 14 8 1 1508.82 1302.30 320.92 o 16 8 1 0.34 -49.69 296.07 o 18 8 1 105.10 68.32 296.07 o 20 8 1 6.68 267.09 291.93 o -21 9 1 683.43 594.21 364.40 o -19 9 1 3138.52 3441.06 418.23 o -17 9 1 942.45 755.71 354.04 o -15 9 1 2668.77 2633.59 351.97 o -13 9 1 5676.35 5424.53 397.52 o -11 9 1 10609.22 10714.48 530.03 o -9 9 1 23729.48 22551.14 869.58 o -7 9 1 276.79 482.41 258.80 o -5 9 1 13395.47 14288.05 625.27 o -3 9 1 37592.77 36236.70 1169.79 o -1 9 1 18202.22 18749.06 593.48 o 1 9 1 6345.45 6388.48 232.76 o 3 9 1 7.72 202.90 225.68 o 5 9 1 9648.29 9054.00 443.07 o 7 9 1 7915.32 8786.91 391.31 o 9 9 1 2172.49 2418.26 298.14 o 11 9 1 358.02 200.83 262.94 o 13 9 1 55.88 70.39 256.73 o 15 9 1 4039.26 4310.64 393.38 o 17 9 1 2483.44 2144.97 378.89 o 19 9 1 2.76 610.78 312.64 o 21 9 1 19.26 -207.04 343.69 o -20 10 1 230.77 178.06 339.55 o -18 10 1 2.91 795.05 289.86 o -16 10 1 1097.72 1476.22 354.04 o -14 10 1 8943.82 9619.23 496.90 o -12 10 1 1217.02 1026.93 308.49 o -10 10 1 658.26 291.93 300.21 o -8 10 1 5696.45 5927.65 370.61 o -6 10 1 16015.95 15052.04 735.00 o -4 10 1 20880.01 22443.48 850.95 o -2 10 1 1544.03 1960.70 271.23 o 0 10 1 18797.99 18708.22 575.22 o 2 10 1 12818.69 12207.27 654.26 o 4 10 1 7548.75 7519.81 385.10 o 6 10 1 3192.65 3157.41 310.56 o 8 10 1 40.77 699.81 250.52 o 10 10 1 1468.02 1844.75 294.00 o 12 10 1 3681.52 3581.85 378.89 o 14 10 1 1.94 184.27 277.44 o 16 10 1 824.69 1004.16 320.92 o 18 10 1 5.33 -335.41 335.41 o -19 11 1 2.61 -66.25 320.92 o -17 11 1 0.86 360.26 289.86 o -15 11 1 2114.48 2600.46 380.96 o -13 11 1 10942.97 10397.71 523.82 o -11 11 1 2027.27 2008.32 345.76 o -9 11 1 2025.59 2710.20 333.34 o -7 11 1 9.72 171.85 269.16 o -5 11 1 5422.21 4735.08 389.24 o -3 11 1 9612.08 9606.80 507.26 o -1 11 1 27182.31 27482.50 633.90 o 1 11 1 11199.56 11481.11 390.16 o 3 11 1 4521.31 4490.77 356.11 o 5 11 1 445.13 318.85 262.94 o 7 11 1 4527.86 3735.06 380.96 o 9 11 1 6520.82 6316.89 399.59 o 11 11 1 2454.79 2581.83 368.54 o 13 11 1 62.05 -273.30 308.49 o 15 11 1 844.74 888.22 308.49 o 17 11 1 52.54 335.41 300.21 o -18 12 1 593.65 385.10 362.33 o -16 12 1 2206.07 1855.11 376.82 o -14 12 1 3466.88 3488.68 428.58 o -12 12 1 1061.63 1219.48 320.92 o -10 12 1 344.02 807.47 310.56 o -8 12 1 2657.15 2681.21 360.26 o -6 12 1 1175.78 1111.82 308.49 o -4 12 1 1321.43 1463.80 294.00 o -2 12 1 30.02 -86.96 267.09 o 0 12 1 1152.49 973.46 215.85 o 2 12 1 1078.95 1066.27 287.79 o 4 12 1 822.89 993.81 306.42 o 6 12 1 142.12 -182.20 285.72 o 8 12 1 828.80 1026.93 322.99 o 10 12 1 5767.15 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