# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_02src003 _shelx_title ' 01SRC003 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 786.45 _exptl_crystal_F_000 3144.00 _reflns_d_resolution_high 0.8400 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 21.0715 _cell_length_b 8.1962 _cell_length_c 35.2981 _cell_angle_alpha 90.000 _cell_angle_beta 95.219 _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 3 0 0 220074.36 216203.73 6005.51 o 4 0 0 32.75 30.96 56.34 o 5 0 0 11488.07 12036.77 405.13 o 6 0 0 31.28 70.26 90.55 o 7 0 0 356.03 485.06 151.13 o 8 0 0 2844.46 2973.51 258.93 o 9 0 0 60789.77 60686.68 2956.10 o 10 0 0 631.07 665.17 263.18 o 11 0 0 9978.45 10775.04 643.97 o 12 0 0 13975.08 15629.21 841.99 o 13 0 0 18678.52 19364.96 1145.35 o 14 0 0 2674.24 2982.68 450.57 o 15 0 0 9931.73 10088.17 860.24 o 16 0 0 1302.94 1467.51 474.86 o 17 0 0 2831.65 3198.41 535.92 o 18 0 0 3279.60 4461.76 647.45 o 19 0 0 12618.76 12517.51 1055.01 o 20 0 0 4873.53 6195.36 837.05 o 21 0 0 15100.92 17152.17 1207.80 o 22 0 0 36055.39 39477.61 2790.86 o 23 0 0 1257.81 1874.89 861.08 o 24 0 0 2831.93 2268.04 1149.63 o 2 1 0 26609.36 24880.78 480.30 o 3 1 0 129834.20 132598.56 2442.37 o 4 1 0 37194.14 35874.23 782.25 o 5 1 0 39752.84 39085.68 726.09 o 6 1 0 22576.30 22950.34 536.69 o 7 1 0 1333.20 1635.20 100.82 o 8 1 0 5620.44 5865.77 240.50 o 9 1 0 3469.04 3511.33 203.03 o 10 1 0 951.86 1330.17 216.48 o 11 1 0 54692.12 57038.11 1607.79 o 12 1 0 4542.17 4553.77 292.46 o 13 1 0 7.91 352.45 211.82 o 14 1 0 23312.04 22899.48 897.53 o 15 1 0 16584.84 16255.54 728.79 o 16 1 0 79.31 -136.44 193.33 o 17 1 0 646.98 1085.97 300.53 o 18 1 0 666.01 1023.07 334.78 o 19 1 0 310.57 354.62 323.68 o 20 1 0 0.29 -275.70 346.21 o 21 1 0 74.09 404.55 306.54 o 22 1 0 1720.82 1673.86 462.73 o 23 1 0 15.01 36.58 447.84 o 24 1 0 3546.40 3379.02 583.79 o 0 2 0 21419.49 20493.04 597.12 o 1 2 0 11061.83 12160.57 258.88 o 2 2 0 302.62 456.70 33.52 o 3 2 0 16373.40 15756.99 278.53 o 4 2 0 9.47 74.92 47.67 o 5 2 0 30760.97 28623.17 576.30 o 6 2 0 9213.49 9670.29 243.91 o 7 2 0 18809.13 18513.11 418.46 o 8 2 0 119959.41 114550.74 2246.10 o 9 2 0 136.00 182.82 101.65 o 10 2 0 65.61 107.67 93.68 o 11 2 0 67995.73 67049.30 1799.69 o 12 2 0 721.47 653.36 132.35 o 13 2 0 255.01 533.47 175.23 o 14 2 0 1241.56 1291.49 179.05 o 15 2 0 47.97 164.80 189.76 o 16 2 0 1107.37 1339.09 208.49 o 17 2 0 3475.47 2870.32 355.88 o 18 2 0 904.04 1346.70 274.25 o 19 2 0 500.22 763.57 297.55 o 20 2 0 7492.91 8297.29 663.69 o 21 2 0 307.82 243.83 368.76 o 22 2 0 2431.57 2203.32 415.44 o 23 2 0 398.51 612.03 482.91 o 24 2 0 832.64 823.11 535.51 o 1 3 0 29837.35 30395.20 732.76 o 2 3 0 9159.89 9074.10 201.52 o 3 3 0 41822.28 43731.93 799.60 o 4 3 0 3039.18 3140.04 117.11 o 5 3 0 4051.34 3933.25 180.72 o 6 3 0 34046.11 34848.58 736.74 o 7 3 0 652.27 940.08 125.81 o 8 3 0 92140.72 90789.77 2299.81 o 9 3 0 16225.55 16292.78 723.49 o 10 3 0 236.31 218.42 127.17 o 11 3 0 10693.61 10084.12 611.01 o 12 3 0 24.62 8.76 156.14 o 13 3 0 74.63 73.96 262.63 o 14 3 0 75068.84 74927.67 2778.65 o 15 3 0 71.01 -42.65 174.51 o 16 3 0 161.94 590.73 419.96 o 17 3 0 5712.43 5937.45 458.88 o 18 3 0 4676.58 4321.98 384.78 o 19 3 0 4343.10 4412.29 523.21 o 20 3 0 2379.06 2457.97 503.75 o 21 3 0 65.30 -41.29 277.17 o 22 3 0 2076.20 1908.39 395.79 o 23 3 0 1907.67 1637.69 551.07 o 0 4 0 19854.04 17721.02 647.76 o 1 4 0 33672.20 33144.97 866.24 o 2 4 0 57384.99 58250.94 1792.21 o 3 4 0 513.21 608.45 71.69 o 4 4 0 3794.07 3836.51 162.15 o 5 4 0 28084.17 30269.92 792.34 o 6 4 0 9511.90 8655.03 277.53 o 7 4 0 3573.43 3188.11 192.39 o 8 4 0 6266.99 5701.59 231.92 o 9 4 0 675.38 348.97 136.28 o 10 4 0 2654.55 2920.40 250.71 o 11 4 0 1183.13 706.66 267.59 o 12 4 0 1566.23 1523.67 201.35 o 13 4 0 2135.32 2408.08 258.46 o 14 4 0 835.61 685.89 224.29 o 15 4 0 0.38 722.78 296.94 o 16 4 0 5503.99 5599.57 545.74 o 17 4 0 3287.15 2942.88 343.93 o 18 4 0 2.45 -257.75 264.65 o 19 4 0 126.37 393.59 589.99 o 20 4 0 7575.14 6469.87 624.28 o 21 4 0 544.74 289.70 502.53 o 22 4 0 3462.19 3055.67 824.76 o 1 5 0 4516.33 4883.82 171.47 o 2 5 0 4846.64 4622.51 169.44 o 3 5 0 2136.41 1660.36 260.61 o 4 5 0 16718.92 17699.37 467.64 o 5 5 0 5217.47 5270.43 197.94 o 6 5 0 37766.99 35556.04 937.15 o 7 5 0 26768.90 26069.17 1201.87 o 8 5 0 1701.85 1749.58 173.30 o 9 5 0 24730.05 26927.00 1073.14 o 10 5 0 696.96 562.98 177.30 o 11 5 0 869.50 782.12 228.42 o 12 5 0 12626.47 12526.05 666.57 o 13 5 0 1782.69 2035.29 275.33 o 14 5 0 2022.50 1985.53 307.92 o 15 5 0 62.09 248.57 220.98 o 16 5 0 11802.18 12102.13 806.61 o 17 5 0 625.89 937.01 715.33 o 18 5 0 1565.62 1551.45 402.65 o 19 5 0 10904.38 10697.23 937.02 o 20 5 0 95.91 -233.65 518.37 o 21 5 0 4034.31 3726.75 820.86 o 0 6 0 3918.49 3689.03 231.57 o 1 6 0 459.20 350.34 102.15 o 2 6 0 5.89 -66.26 101.07 o 3 6 0 79.20 149.87 89.81 o 4 6 0 21875.64 21773.79 1302.92 o 5 6 0 14640.90 14480.87 713.47 o 6 6 0 7622.29 7702.53 447.84 o 7 6 0 19074.23 18632.06 964.60 o 8 6 0 14155.90 15105.67 680.54 o 9 6 0 38527.29 41554.00 1784.04 o 10 6 0 48347.03 54471.55 2312.96 o 11 6 0 7127.52 8014.33 494.05 o 12 6 0 421.04 456.01 295.98 o 13 6 0 872.60 519.16 319.46 o 14 6 0 712.19 827.40 341.14 o 15 6 0 2967.51 2822.60 392.89 o 16 6 0 682.32 746.30 373.68 o 17 6 0 3841.06 3336.40 551.25 o 18 6 0 7670.56 8191.03 1028.75 o 19 6 0 2424.32 2478.77 671.03 o 1 7 0 16472.23 17946.23 1230.59 o 2 7 0 869.47 1443.10 461.92 o 3 7 0 549.74 615.92 307.09 o 4 7 0 17031.21 18227.81 902.27 o 5 7 0 560.19 515.13 175.65 o 6 7 0 1221.67 1250.40 177.07 o 7 7 0 14066.04 14730.29 783.82 o 8 7 0 4875.66 4966.23 395.47 o 9 7 0 4088.19 3987.83 383.72 o 10 7 0 6365.42 6349.60 480.89 o 11 7 0 1333.58 1353.57 339.11 o 12 7 0 852.96 1075.62 340.93 o 13 7 0 1018.11 609.89 337.55 o 14 7 0 24863.04 24595.43 1594.75 o 15 7 0 54.90 15.95 450.03 o 16 7 0 888.88 1421.29 674.17 o 17 7 0 3581.10 3049.34 588.29 o 1 8 0 15369.07 16950.25 2530.61 o 2 8 0 6939.66 7578.21 805.61 o 3 8 0 3525.43 3593.17 615.94 o 4 8 0 13838.90 13445.47 1075.62 o 5 8 0 1308.37 1790.46 489.65 o 6 8 0 244.35 219.76 936.74 o 7 8 0 2010.48 1693.70 571.26 o 8 8 0 1562.98 1580.91 533.09 o 9 8 0 1874.35 1280.21 843.06 o 10 8 0 161.24 658.55 936.74 o 11 8 0 1570.34 2815.89 1112.73 o 12 8 0 169.54 349.15 1183.69 o 13 8 0 182.32 -34.06 1010.54 o 14 8 0 12.04 46.36 388.86 o 1 9 0 562.09 -233.08 980.73 o 2 9 0 77.58 61.60 453.32 o 3 9 0 143.80 466.24 557.72 o 4 9 0 243.12 746.28 609.86 o 5 9 0 765.51 1352.46 679.84 o 6 9 0 178.73 494.05 721.42 o 7 9 0 591.56 690.98 537.82 o 8 9 0 3445.14 2495.13 911.19 o 9 9 0 1122.82 -1004.86 1004.86 o -24 1 1 3250.77 3036.11 1508.71 o -23 1 1 371.23 666.22 601.54 o -22 1 1 4856.60 5458.81 605.91 o -21 1 1 5.43 -259.85 428.73 o -20 1 1 923.31 324.31 323.79 o -19 1 1 11005.13 11053.54 668.51 o -18 1 1 924.97 691.37 260.32 o -17 1 1 12809.09 13050.83 693.24 o -16 1 1 7735.08 7196.88 424.15 o -15 1 1 31495.53 31035.79 1157.15 o -14 1 1 13889.77 13944.87 587.65 o -13 1 1 4.65 115.94 144.10 o -12 1 1 13045.27 12815.46 482.71 o -11 1 1 20049.81 20630.58 624.43 o -10 1 1 41408.23 41415.03 1089.78 o -9 1 1 35689.53 35794.50 988.49 o -8 1 1 4017.81 3707.22 192.95 o -7 1 1 32363.34 31119.11 802.44 o -6 1 1 65927.00 67983.22 1478.56 o -5 1 1 4511.46 3999.74 119.35 o -4 1 1 179718.30 177291.23 3888.13 o -3 1 1 31785.03 32957.71 703.32 o -2 1 1 2877.02 2651.67 74.39 o 2 1 1 23468.07 21573.22 394.18 o 3 1 1 26004.55 26479.56 487.50 o 4 1 1 79848.80 82760.33 1524.36 o 5 1 1 31591.44 32200.05 673.12 o 6 1 1 2539.80 2266.37 100.96 o 7 1 1 17.86 -38.77 92.30 o 8 1 1 10547.67 9117.42 303.38 o 9 1 1 7040.17 6844.42 272.92 o 10 1 1 2236.71 2513.75 224.88 o 11 1 1 159864.41 166577.22 4694.04 o 12 1 1 408.73 596.35 184.62 o 13 1 1 345.61 471.12 160.00 o 14 1 1 29012.38 29491.12 1093.52 o 15 1 1 1297.18 1462.81 236.69 o 16 1 1 2417.24 2380.70 282.52 o 17 1 1 1993.69 2371.29 311.41 o 18 1 1 6170.90 5650.15 510.60 o 19 1 1 10269.85 10114.32 693.35 o 20 1 1 85.46 113.94 354.86 o 21 1 1 2524.69 2293.82 328.40 o 22 1 1 11563.88 12608.16 944.81 o 23 1 1 286.85 498.99 867.63 o 24 1 1 24044.76 24558.17 1883.09 o -24 2 1 7926.71 9154.74 1232.35 o -23 2 1 219.47 392.86 442.20 o -22 2 1 62.02 -0.59 356.05 o -21 2 1 6970.08 6219.05 654.00 o -20 2 1 770.07 1105.57 303.87 o -19 2 1 450.00 606.62 386.19 o -18 2 1 12321.98 11880.78 666.10 o -17 2 1 1002.97 1587.78 759.62 o -16 2 1 2399.29 2641.58 421.59 o -15 2 1 11176.47 11217.20 721.43 o -14 2 1 2629.82 2905.00 298.67 o -13 2 1 1748.17 2139.70 346.72 o -12 2 1 8948.21 7668.99 472.57 o -11 2 1 970.77 1387.74 220.39 o -10 2 1 1311.77 1642.45 195.03 o -9 2 1 5331.89 5776.37 312.13 o -8 2 1 16444.31 15872.09 638.82 o -7 2 1 8029.92 8496.43 252.51 o -6 2 1 28674.68 28732.16 735.28 o -5 2 1 50829.39 48833.32 968.11 o -4 2 1 12029.02 13087.42 260.22 o -3 2 1 30786.87 29171.68 583.00 o -2 2 1 1779.09 2083.91 61.46 o -1 2 1 25683.55 13932.38 4446.33 o 0 2 1 3882.67 4655.74 107.37 o 1 2 1 37866.91 39907.90 781.77 o 2 2 1 3.09 36.04 28.70 o 3 2 1 13879.18 13977.77 272.51 o 4 2 1 4871.06 5427.67 128.10 o 5 2 1 1292.26 1547.44 71.26 o 6 2 1 126.97 161.94 83.93 o 7 2 1 12421.43 12099.11 296.73 o 8 2 1 9.57 148.79 75.86 o 9 2 1 18060.09 16578.32 407.15 o 10 2 1 54931.18 48746.84 1356.16 o 11 2 1 4861.48 4532.40 227.80 o 12 2 1 11081.76 11720.06 435.11 o 13 2 1 63944.09 63277.05 1800.38 o 14 2 1 1451.41 1683.85 241.42 o 15 2 1 1574.91 1434.20 262.92 o 16 2 1 35826.30 36547.07 1208.12 o 17 2 1 356.79 33.64 189.39 o 18 2 1 56.83 80.66 254.03 o 19 2 1 1136.08 1263.51 296.99 o 20 2 1 4.42 -35.29 297.04 o 21 2 1 57.68 175.11 350.80 o 22 2 1 5412.83 5255.51 680.02 o 23 2 1 856.57 -99.69 702.44 o 24 2 1 321.48 465.24 600.79 o -23 3 1 19.05 345.19 415.65 o -22 3 1 1008.29 799.09 437.07 o -21 3 1 176.05 -129.15 367.92 o -20 3 1 1064.00 1069.71 411.07 o -19 3 1 5851.99 6164.07 636.32 o -18 3 1 14511.32 13116.75 750.60 o -17 3 1 8.56 222.40 282.70 o -16 3 1 714.85 597.41 284.69 o -15 3 1 32010.46 31454.12 1151.07 o -14 3 1 2654.59 2413.47 231.52 o -13 3 1 6.38 -76.25 165.75 o -12 3 1 39816.19 39679.13 1264.80 o -11 3 1 858.02 885.94 172.41 o -10 3 1 1655.48 1700.67 205.68 o -9 3 1 60096.18 59529.93 1950.72 o -8 3 1 3454.10 3368.89 159.92 o -7 3 1 3668.73 3776.18 156.99 o -6 3 1 55294.31 54747.77 1122.18 o -5 3 1 16363.37 16115.23 366.53 o -4 3 1 14210.66 14957.69 340.35 o -3 3 1 1937.65 1888.43 77.93 o -2 3 1 100739.16 96735.52 6583.66 o -1 3 1 0.34 23.10 41.50 o 0 3 1 75.37 148.02 33.64 o 1 3 1 37987.81 37000.46 745.54 o 2 3 1 17283.83 15025.04 1179.53 o 3 3 1 6932.80 6386.71 145.34 o 4 3 1 80919.47 81050.70 1763.13 o 5 3 1 6257.74 6373.06 192.16 o 6 3 1 21355.67 20654.26 439.55 o 7 3 1 6332.46 5405.25 249.95 o 8 3 1 6424.83 6574.02 262.53 o 9 3 1 36927.60 33932.63 1789.73 o 10 3 1 12.73 -42.32 148.48 o 11 3 1 621.14 773.79 143.69 o 12 3 1 5397.41 4699.61 300.94 o 13 3 1 12673.67 13544.43 1193.07 o 14 3 1 1451.52 1675.10 257.77 o 15 3 1 1767.11 2027.51 381.86 o 16 3 1 29419.88 30102.81 1096.48 o 17 3 1 1298.57 1563.73 288.20 o 18 3 1 8755.81 9693.56 607.59 o 19 3 1 14212.87 13926.83 824.04 o 20 3 1 97.66 62.05 285.62 o 21 3 1 44.09 -281.37 369.85 o 22 3 1 11512.76 11478.53 890.06 o 23 3 1 473.05 -58.63 465.81 o -22 4 1 3720.68 3944.40 773.14 o -21 4 1 132.67 513.81 425.77 o -20 4 1 5495.44 5204.38 588.47 o -19 4 1 1109.38 731.08 313.96 o -18 4 1 3374.28 3357.64 365.74 o -17 4 1 2361.76 1961.31 304.83 o -16 4 1 12056.43 12237.86 790.95 o -15 4 1 7.64 160.73 258.07 o -14 4 1 2059.63 1786.82 252.86 o -13 4 1 3033.00 2545.04 290.02 o -12 4 1 4114.68 3604.33 373.38 o -11 4 1 39.92 -55.53 189.73 o -10 4 1 3266.90 3050.74 221.24 o -9 4 1 2935.44 2759.65 212.34 o -8 4 1 769.13 690.04 109.37 o -7 4 1 2745.24 2367.08 144.01 o -6 4 1 205.30 55.02 80.23 o -5 4 1 8199.18 8838.71 241.93 o -4 4 1 3328.87 3434.46 203.22 o -3 4 1 5617.88 6087.58 197.90 o -2 4 1 2982.54 3190.49 134.98 o -1 4 1 50835.81 51924.94 1096.05 o 0 4 1 3299.28 3122.16 104.52 o 1 4 1 7108.86 6707.86 173.58 o 2 4 1 83791.21 38769.21 16784.04 o 3 4 1 2923.50 2264.59 237.15 o 4 4 1 3926.76 4229.22 139.90 o 5 4 1 85301.80 82974.49 1945.89 o 6 4 1 15249.19 15029.34 420.37 o 7 4 1 2477.44 2640.26 144.37 o 8 4 1 16932.22 16364.47 919.52 o 9 4 1 524.47 528.40 134.22 o 10 4 1 6597.89 6360.07 411.03 o 11 4 1 711.70 953.83 201.15 o 12 4 1 3258.03 3757.15 319.61 o 13 4 1 1662.83 1704.78 247.31 o 14 4 1 3920.92 3195.99 610.25 o 15 4 1 9967.94 9707.39 582.19 o 16 4 1 6716.31 7066.65 492.55 o 17 4 1 11843.59 12805.62 1277.41 o 18 4 1 14609.58 15188.94 829.83 o 19 4 1 2516.93 2486.13 345.37 o 20 4 1 11747.42 11992.70 810.17 o 21 4 1 12416.58 12522.19 1082.39 o 22 4 1 532.24 384.38 465.80 o -21 5 1 132.33 652.68 495.94 o -20 5 1 859.85 618.46 539.01 o -19 5 1 18.76 -34.04 432.28 o -18 5 1 0.23 170.87 320.36 o -17 5 1 1317.08 1560.09 367.38 o -16 5 1 1770.77 2740.23 690.71 o -15 5 1 745.20 439.24 302.73 o -14 5 1 422.04 451.41 227.49 o -13 5 1 289.16 167.96 179.34 o -12 5 1 2795.14 2572.11 291.74 o -11 5 1 5541.66 6080.86 382.69 o -10 5 1 79.30 123.61 186.71 o -9 5 1 6.02 60.93 109.07 o -8 5 1 28501.73 30278.62 1149.07 o -7 5 1 2293.85 2355.70 149.65 o -6 5 1 4347.70 4087.52 188.96 o -5 5 1 24298.54 22716.88 710.59 o -4 5 1 34567.73 35513.87 943.95 o -3 5 1 5396.49 5535.91 266.89 o -2 5 1 2005.47 1855.41 176.51 o -1 5 1 14033.18 14545.21 414.52 o 0 5 1 4083.91 4192.32 164.44 o 1 5 1 626.99 530.85 72.25 o 2 5 1 8448.72 9585.52 368.33 o 3 5 1 14837.47 13935.48 1288.89 o 4 5 1 45.62 9.31 71.86 o 5 5 1 22960.26 22891.60 647.04 o 6 5 1 21308.47 20251.93 572.83 o 7 5 1 5402.56 5019.65 417.58 o 8 5 1 193.52 226.98 147.59 o 9 5 1 3511.45 3492.21 269.85 o 10 5 1 10310.37 9513.86 649.26 o 11 5 1 1102.79 996.97 227.39 o 12 5 1 26.46 -97.32 235.00 o 13 5 1 700.69 626.82 211.54 o 14 5 1 89.40 226.08 233.32 o 15 5 1 1398.85 792.98 303.60 o 16 5 1 196.56 -313.43 313.43 o 17 5 1 16120.44 16116.20 1473.13 o 18 5 1 5974.78 5074.19 573.11 o 19 5 1 841.02 1242.95 690.65 o 20 5 1 17433.02 14566.55 1108.69 o 21 5 1 1374.93 1238.45 510.31 o -19 6 1 38.25 473.55 382.02 o -18 6 1 6257.61 6869.94 1103.83 o -17 6 1 280.35 466.82 351.01 o -16 6 1 2349.41 2443.23 535.44 o -15 6 1 9673.68 10055.02 734.64 o -14 6 1 745.42 1190.16 323.98 o -13 6 1 2925.87 3072.89 402.47 o -12 6 1 8949.02 8263.21 572.37 o -11 6 1 34.95 29.75 238.47 o -10 6 1 26704.39 27533.45 1448.07 o -9 6 1 6391.59 6245.57 373.03 o -8 6 1 223.62 -16.04 155.58 o -7 6 1 4729.79 5128.77 342.66 o -6 6 1 447.97 489.28 195.84 o -5 6 1 18.71 251.63 133.61 o -4 6 1 1575.66 1643.75 174.63 o -3 6 1 8.04 87.83 90.96 o -2 6 1 306.40 273.78 154.87 o -1 6 1 15889.98 15158.26 577.48 o 0 6 1 1034.20 857.96 104.67 o 1 6 1 62.31 55.11 71.55 o 2 6 1 20226.40 21391.05 827.83 o 3 6 1 851.36 1054.80 126.57 o 4 6 1 8321.48 8146.02 399.42 o 5 6 1 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