# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 050730a in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 440.26 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8406 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 13.1740 _cell_length_b 10.5062 _cell_length_c 20.2591 _cell_angle_alpha 90.000 _cell_angle_beta 100.993 _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 84560.90 99507.59 3374.80 o 3 0 0 39716.07 44506.02 1448.48 o 5 0 0 1486.28 1688.03 213.90 o 6 0 0 26299.55 26873.97 1801.81 o 7 0 0 15751.20 15601.30 744.00 o 8 0 0 41690.69 44461.97 1697.30 o 9 0 0 49237.40 48713.54 2524.55 o 10 0 0 40.40 322.41 666.78 o 11 0 0 24841.68 23735.77 1682.12 o 12 0 0 5363.70 4907.53 1108.24 o 13 0 0 5048.93 5708.12 1231.00 o 14 0 0 986.56 746.23 1168.35 o 15 0 0 918.93 662.56 1281.61 o 1 1 0 138945.41 159959.14 3947.51 o 2 1 0 5846.29 5973.22 220.61 o 3 1 0 75367.59 82079.52 2568.63 o 4 1 0 73338.83 80832.70 3426.24 o 5 1 0 3657.85 4271.14 267.90 o 6 1 0 25740.78 26625.80 1287.53 o 7 1 0 22266.14 22376.92 1122.50 o 8 1 0 15868.62 16015.06 639.05 o 9 1 0 12612.57 12175.69 918.32 o 10 1 0 29208.12 28253.92 1259.33 o 11 1 0 1945.99 1609.25 637.57 o 12 1 0 12869.60 12159.34 938.05 o 13 1 0 2951.62 2686.34 809.14 o 14 1 0 3435.67 3652.28 916.56 o 15 1 0 215.39 -158.39 821.45 o 2 2 0 37327.41 40134.16 1069.02 o 3 2 0 1081.10 1703.35 228.07 o 4 2 0 76707.68 78609.48 2987.53 o 5 2 0 37500.59 37290.57 1422.65 o 6 2 0 50355.07 54521.56 4202.78 o 7 2 0 66128.97 65434.45 2762.03 o 9 2 0 12690.26 13015.31 1014.58 o 10 2 0 18.11 -113.29 310.81 o 11 2 0 5209.13 6160.40 537.03 o 12 2 0 88.58 -227.47 622.35 o 13 2 0 11141.18 11952.21 1168.46 o 14 2 0 1044.16 1037.65 1355.76 o 15 2 0 6278.88 5245.94 1042.72 o 1 3 0 10612.16 12067.47 454.20 o 2 3 0 3590.88 3585.12 227.97 o 3 3 0 105746.37 117227.97 4204.60 o 4 3 0 13716.65 14693.93 521.49 o 5 3 0 69413.96 72190.49 3246.83 o 6 3 0 30755.85 28597.58 1556.10 o 7 3 0 3534.98 4390.54 369.01 o 8 3 0 23299.13 23171.75 1792.23 o 9 3 0 406.62 661.04 426.44 o 10 3 0 10217.99 11012.99 1423.04 o 11 3 0 156.66 61.80 368.91 o 12 3 0 8512.57 9452.72 1061.83 o 13 3 0 94.26 107.93 705.78 o 14 3 0 7660.97 6386.21 976.33 o 0 4 0 6627.28 7382.42 591.62 o 1 4 0 1253.15 1305.25 193.62 o 2 4 0 59136.25 69591.56 5433.62 o 3 4 0 1493.55 1715.15 245.68 o 4 4 0 74637.83 78236.63 2137.72 o 5 4 0 22363.06 23039.27 826.01 o 6 4 0 5757.63 6621.80 793.61 o 7 4 0 37595.04 37220.43 2777.85 o 8 4 0 174.16 461.74 284.60 o 9 4 0 6961.06 7379.94 1148.01 o 10 4 0 4100.83 4845.33 675.09 o 11 4 0 7479.80 8598.70 1040.11 o 12 4 0 1166.95 1162.03 470.72 o 13 4 0 11469.26 10880.38 1053.02 o 14 4 0 1903.92 2126.88 905.92 o 1 5 0 29572.60 31552.91 888.36 o 2 5 0 1063.95 1238.94 263.55 o 3 5 0 52792.73 61600.76 5159.09 o 5 5 0 17680.11 19670.29 779.85 o 6 5 0 19791.94 20312.48 1156.24 o 7 5 0 2361.70 2928.87 400.79 o 8 5 0 14520.86 13976.13 1315.40 o 9 5 0 925.90 1087.59 386.18 o 10 5 0 8359.65 8931.18 828.56 o 11 5 0 2382.31 2621.26 519.10 o 12 5 0 8106.18 8254.72 715.14 o 13 5 0 21.40 -82.66 504.73 o 14 5 0 5993.80 5451.83 1111.72 o 0 6 0 58720.00 63503.95 2977.77 o 1 6 0 1776.37 1458.41 294.17 o 2 6 0 32293.61 32993.29 978.59 o 3 6 0 11718.11 12165.33 1423.27 o 4 6 0 12532.66 13553.44 687.49 o 5 6 0 6071.72 7685.09 901.90 o 6 6 0 7738.53 8099.58 642.66 o 7 6 0 7319.41 8605.35 765.03 o 8 6 0 6717.63 7914.38 658.56 o 9 6 0 17090.32 15515.96 783.54 o 10 6 0 347.39 1397.77 459.32 o 11 6 0 10929.47 10156.59 1211.67 o 12 6 0 1157.67 1381.18 547.02 o 13 6 0 2444.14 2461.25 626.63 o 1 7 0 46797.41 44277.12 1246.87 o 2 7 0 18521.46 17596.28 690.75 o 3 7 0 4104.19 4494.21 466.66 o 4 7 0 12095.44 12184.28 656.84 o 5 7 0 10357.06 11473.71 884.99 o 6 7 0 4554.43 5302.10 551.20 o 7 7 0 17144.40 16799.86 993.07 o 8 7 0 11657.29 11101.55 714.65 o 9 7 0 467.70 801.05 476.14 o 10 7 0 12087.70 13465.53 1600.07 o 11 7 0 1570.49 1780.89 1648.54 o 12 7 0 4269.88 3504.08 1084.21 o 0 8 0 32968.77 31611.56 1844.39 o 1 8 0 2913.70 2500.13 417.08 o 2 8 0 20379.14 17439.61 726.65 o 3 8 0 14057.93 13681.17 925.57 o 4 8 0 6790.16 8933.06 632.48 o 5 8 0 9429.26 10491.58 966.88 o 6 8 0 8478.35 9450.20 1477.90 o 7 8 0 2693.19 2662.95 806.53 o 8 8 0 3872.39 3492.90 955.50 o 9 8 0 7932.24 7492.54 1244.21 o 10 8 0 202.58 68.89 889.77 o 11 8 0 8847.73 8020.94 1241.21 o 2 9 0 3969.43 3041.60 532.89 o 3 9 0 11216.48 11726.96 893.53 o 4 9 0 2817.90 3720.94 726.22 o 5 9 0 6662.05 8479.31 956.81 o 6 9 0 1897.03 2146.84 793.15 o 7 9 0 1009.42 509.14 821.40 o 8 9 0 7058.97 8044.84 1173.28 o 9 9 0 100.51 -696.32 924.34 o 10 9 0 7773.51 9246.66 1377.94 o 0 10 0 4389.69 3376.47 695.24 o 1 10 0 33.38 -137.27 443.31 o 2 10 0 11829.56 10809.60 723.76 o 3 10 0 691.60 184.89 862.24 o 4 10 0 13474.88 13744.63 1084.95 o 5 10 0 3741.91 4828.43 915.95 o 6 10 0 1225.23 1268.07 853.51 o 7 10 0 5137.12 6013.79 1119.31 o 8 10 0 57.65 1758.12 1026.88 o 9 10 0 5429.74 4253.25 1218.17 o 1 11 0 874.30 1590.54 655.87 o 2 11 0 347.63 60.02 658.12 o 3 11 0 11341.76 10131.54 1586.61 o 4 11 0 841.58 428.08 764.00 o 5 11 0 7474.48 5952.55 1026.16 o 6 11 0 5470.63 6966.94 2311.88 o 7 11 0 325.51 -445.81 1145.50 o 0 12 0 698.23 159.79 767.80 o 1 12 0 16.32 -422.00 546.74 o 2 12 0 3376.76 2457.60 1594.37 o 3 12 0 616.59 -81.49 910.00 o 4 12 0 6107.09 4937.83 991.29 o -15 1 1 0.96 -638.96 822.64 o -14 1 1 875.87 502.61 763.39 o -13 1 1 1444.70 3373.75 830.72 o -12 1 1 195.82 -216.14 601.92 o -11 1 1 813.90 1064.68 581.07 o -10 1 1 2800.14 3057.07 408.03 o -7 1 1 6630.52 7103.67 472.94 o -5 1 1 6605.91 7537.29 377.45 o 0 1 1 475.73 465.56 63.65 o 1 1 1 7419.22 7966.09 542.39 o 2 1 1 26431.96 29210.61 2298.78 o 3 1 1 22.72 88.22 99.07 o 4 1 1 2870.10 2780.34 306.56 o 5 1 1 15.24 326.13 174.71 o 6 1 1 21354.04 21677.68 1251.51 o 7 1 1 15.19 233.16 172.43 o 8 1 1 1427.20 1720.03 266.92 o 9 1 1 58.84 268.58 488.49 o 10 1 1 2519.76 3117.47 596.83 o 11 1 1 72.59 588.52 585.57 o 12 1 1 4.07 712.76 619.72 o 13 1 1 940.89 964.29 727.18 o 14 1 1 1240.58 1721.54 952.44 o 15 1 1 231.79 -142.83 828.30 o -15 2 1 765.91 1051.89 855.35 o -14 2 1 573.56 262.33 788.53 o -13 2 1 1211.63 1475.54 745.08 o -12 2 1 6816.79 6849.06 618.04 o -11 2 1 4273.66 4717.87 590.93 o -10 2 1 435.05 381.34 539.18 o -9 2 1 3678.88 3760.03 411.11 o -8 2 1 20635.58 19984.00 1218.91 o -6 2 1 8820.24 9013.34 429.33 o -5 2 1 9738.89 12151.16 716.92 o -3 2 1 9765.54 11333.01 478.26 o -2 2 1 46036.40 49767.50 1466.39 o 0 2 1 9628.62 11456.89 361.87 o 1 2 1 46841.26 54168.28 2518.25 o 2 2 1 28670.16 31213.45 1383.87 o 3 2 1 7625.77 8021.49 504.83 o 4 2 1 12624.37 13715.00 1234.69 o 5 2 1 38118.38 39959.14 2160.05 o 6 2 1 3415.10 5896.80 1017.28 o 7 2 1 6791.95 10356.69 1236.92 o 8 2 1 468.77 800.00 262.65 o 9 2 1 3137.64 3743.43 510.01 o 10 2 1 1042.98 548.25 426.77 o 11 2 1 173.39 -142.53 545.03 o 12 2 1 334.54 -91.43 604.58 o 13 2 1 1729.71 2574.02 801.03 o 14 2 1 945.10 1517.91 871.83 o 15 2 1 136.13 -18.40 848.81 o -15 3 1 374.19 -66.06 875.97 o -14 3 1 150.90 283.99 798.64 o -13 3 1 758.64 1105.86 498.04 o -12 3 1 228.59 1125.27 675.02 o -11 3 1 160.55 -110.41 368.71 o -10 3 1 563.39 1404.37 386.07 o -9 3 1 10.59 843.38 328.52 o -8 3 1 345.53 1257.40 342.69 o -7 3 1 2708.87 3879.85 771.93 o -6 3 1 4058.92 5209.96 582.52 o 0 3 1 536.77 810.95 212.12 o 1 3 1 6264.45 7173.65 506.44 o 2 3 1 7298.43 7928.55 526.34 o 3 3 1 22624.53 26491.02 853.20 o 4 3 1 1601.90 1987.99 172.63 o 6 3 1 10925.51 12170.53 500.94 o 7 3 1 4272.33 5162.65 512.45 o 9 3 1 1923.58 2065.09 352.00 o 10 3 1 946.51 1527.46 370.61 o 11 3 1 277.45 116.17 363.73 o 12 3 1 446.83 870.92 707.78 o 13 3 1 36.80 -377.86 687.03 o 14 3 1 914.03 327.00 829.63 o -14 4 1 393.87 274.34 529.73 o -13 4 1 167.44 597.31 504.28 o -12 4 1 310.54 441.70 443.47 o -11 4 1 183.57 57.68 399.24 o -10 4 1 2200.34 2399.76 427.54 o -9 4 1 36.98 384.58 439.52 o -8 4 1 8562.52 9305.10 1208.79 o -7 4 1 276.94 623.59 282.20 o -6 4 1 61.64 453.11 253.10 o -5 4 1 1051.36 1362.40 267.38 o -4 4 1 3344.06 4521.55 397.64 o -3 4 1 2044.60 2660.87 366.01 o -2 4 1 3419.59 4049.04 466.96 o -1 4 1 1451.27 2661.29 1062.97 o 0 4 1 10434.67 11552.83 1951.83 o 1 4 1 5757.26 6530.41 309.80 o 3 4 1 684.67 850.16 209.78 o 4 4 1 3346.34 4495.74 691.36 o 5 4 1 502.22 800.83 228.99 o 7 4 1 2148.19 3070.59 343.38 o 8 4 1 114.24 315.22 274.76 o 9 4 1 1839.58 3161.30 943.97 o 10 4 1 364.45 474.30 519.77 o 11 4 1 68.42 -111.54 534.96 o 12 4 1 706.77 1085.61 463.40 o 13 4 1 134.24 752.29 782.98 o 14 4 1 54.23 660.20 856.60 o -14 5 1 102.72 -182.26 738.66 o -13 5 1 495.87 657.07 517.52 o -12 5 1 281.85 42.67 452.68 o -11 5 1 58.97 -142.34 423.83 o -10 5 1 1532.55 1360.63 432.64 o -9 5 1 11941.14 11272.86 648.16 o -8 5 1 73.86 613.21 351.57 o -7 5 1 7968.17 9043.16 702.41 o -6 5 1 2525.33 3102.74 382.66 o -5 5 1 2306.54 2962.74 406.00 o -4 5 1 75.48 319.96 253.02 o -3 5 1 31.02 288.09 282.89 o -2 5 1 404.46 373.02 241.77 o -1 5 1 26722.76 28179.48 1044.12 o 0 5 1 8187.18 8175.43 821.94 o 1 5 1 2160.95 2402.00 499.92 o 2 5 1 30010.09 32925.05 1851.23 o 3 5 1 17119.13 19774.83 1063.93 o 4 5 1 462.31 551.53 244.87 o 6 5 1 1729.84 1930.85 320.52 o 7 5 1 1765.44 1842.02 331.50 o 8 5 1 2883.55 3550.11 422.36 o 9 5 1 48.85 508.02 523.95 o 10 5 1 1227.51 1735.07 439.21 o 11 5 1 1082.32 1410.36 460.38 o 12 5 1 14.07 -436.12 436.12 o 13 5 1 590.89 156.50 818.44 o -13 6 1 690.04 -27.74 565.66 o -12 6 1 253.59 324.78 536.98 o -11 6 1 896.02 932.15 491.14 o -10 6 1 1183.03 2055.93 512.57 o -9 6 1 91.82 880.17 433.90 o -8 6 1 12842.77 13538.26 1176.08 o -4 6 1 399.36 384.93 307.55 o -3 6 1 58.79 -32.49 285.32 o -2 6 1 21346.49 22607.41 1051.79 o -1 6 1 113.06 -370.82 370.82 o 0 6 1 14557.88 15995.84 2341.88 o 1 6 1 14889.88 14962.44 578.46 o 2 6 1 11316.13 13323.20 744.21 o 3 6 1 14273.88 13887.40 945.32 o 4 6 1 12851.51 12593.24 1267.79 o 5 6 1 55.93 62.08 293.33 o 6 6 1 16.17 255.14 361.02 o 7 6 1 145.18 200.96 327.24 o 8 6 1 2704.14 3310.76 456.67 o 9 6 1 2164.57 2787.91 471.64 o 10 6 1 511.49 660.70 420.85 o 11 6 1 1103.36 1288.73 535.84 o 12 6 1 4120.78 3524.07 733.32 o 13 6 1 619.25 365.27 550.29 o -12 7 1 1065.15 947.92 592.15 o -11 7 1 94.24 533.66 538.34 o -10 7 1 361.72 569.83 497.94 o -9 7 1 2207.22 2588.40 549.07 o -8 7 1 278.17 524.02 441.30 o -7 7 1 5204.79 6673.88 630.11 o -5 7 1 1434.43 2348.91 504.71 o -4 7 1 1655.65 2429.50 431.09 o -3 7 1 3613.21 4214.90 464.53 o -1 7 1 4710.92 5472.89 531.43 o 0 7 1 4773.92 6244.14 597.02 o 1 7 1 984.74 1499.27 351.43 o 2 7 1 6948.54 8186.71 513.52 o 3 7 1 2875.14 3818.88 676.03 o 4 7 1 688.68 956.60 359.55 o 5 7 1 1533.28 2224.77 419.31 o 6 7 1 1324.25 1594.46 430.46 o 7 7 1 659.45 1644.82 559.84 o 8 7 1 2757.84 3447.76 567.17 o 9 7 1 879.55 834.41 782.39 o 10 7 1 164.38 391.55 774.59 o 11 7 1 1981.51 1511.97 943.67 o 12 7 1 142.09 -70.61 940.75 o -11 8 1 16.96 -396.90 1524.34 o -10 8 1 888.86 1030.60 947.57 o -9 8 1 5.47 -295.55 808.16 o -8 8 1 929.97 515.42 767.14 o -7 8 1 809.33 1924.28 537.41 o -6 8 1 3752.91 5631.39 636.81 o -5 8 1 179.15 1316.52 459.71 o -4 8 1 1793.48 2358.49 770.51 o -3 8 1 7473.77 8034.39 592.93 o -2 8 1 60.51 463.79 359.05 o -1 8 1 13349.49 11117.21 1015.06 o 0 8 1 17.86 -218.51 882.33 o 1 8 1 142.60 -606.74 634.40 o 2 8 1 2998.57 3861.42 489.50 o 3 8 1 558.15 1018.71 521.75 o 4 8 1 3448.94 4614.57 715.92 o 5 8 1 11644.81 12432.39 1003.54 o 6 8 1 1685.62 1509.19 717.40 o 7 8 1 3104.00 4042.79 1072.11 o 8 8 1 2909.47 4025.78 956.35 o 9 8 1 132.99 -239.52 1119.60 o 10 8 1 50.00 -216.19 900.88 o 11 8 1 87.40 -756.06 940.78 o -10 9 1 211.32 319.02 1041.73 o -9 9 1 267.65 183.25 925.47 o -8 9 1 17.98 905.62 883.67 o -7 9 1 1151.00 1378.59 816.37 o -6 9 1 532.44 387.67 697.27 o -5 9 1 8147.81 10218.59 1095.88 o -4 9 1 246.90 493.23 588.59 o -3 9 1 102.31 -139.16 535.78 o -2 9 1 8148.07 8312.46 628.19 o -1 9 1 1291.52 1806.61 480.66 o 0 9 1 2088.65 996.33 437.52 o 1 9 1 5450.59 5084.44 1098.36 o 2 9 1 64.20 -64.86 489.89 o 3 9 1 6070.49 6819.43 817.83 o 4 9 1 2834.49 3450.43 763.49 o 5 9 1 375.67 386.32 661.09 o 6 9 1 6265.33 6956.88 987.47 o 7 9 1 3054.07 3593.17 963.75 o 8 9 1 1439.63 900.85 937.67 o 9 9 1 737.98 1174.82 1012.62 o 10 9 1 27.38 -289.67 1026.60 o -9 10 1 227.65 625.55 1039.68 o -8 10 1 185.99 670.36 929.08 o -7 10 1 202.43 -804.31 804.31 o -6 10 1 2361.89 3874.13 889.47 o -5 10 1 85.99 900.87 1042.54 o -4 10 1 5834.42 6254.25 882.18 o -3 10 1 343.61 197.04 994.51 o -2 10 1 1564.46 2324.42 510.47 o -1 10 1 1080.81 1371.37 488.80 o 0 10 1 29.94 271.59 385.06 o 1 10 1 289.12 188.90 464.72 o 2 10 1 549.61 602.31 609.90 o 3 10 1 409.35 1110.34 664.58 o 4 10 1 230.97 1267.86 718.83 o 5 10 1 6001.25 8210.06 1045.69 o 6 10 1 225.69 1117.71 851.95 o 7 10 1 3583.26 2730.47 1207.29 o 8 10 1 735.54 835.44 1027.12 o 9 10 1 422.39 1009.79 1124.92 o -7 11 1 596.24 994.45 986.84 o -6 11 1 135.50 175.64 894.68 o -5 11 1 2717.34 1705.61 836.05 o -4 11 1 230.32 723.15 747.06 o -3 11 1 3124.67 3081.73 812.09 o -2 11 1 551.73 -31.76 521.58 o -1 11 1 623.67 176.11 460.02 o 0 11 1 859.14 620.69 487.53 o 1 11 1 16.90 -493.43 493.43 o 2 11 1 1800.88 1144.29 722.56 o 3 11 1 3.15 -282.09 690.27 o 4 11 1 3214.49 2657.33 860.07 o 5 11 1 212.97 330.39 845.84 o 6 11 1 2105.60 2653.12 1025.95 o 7 11 1 15.66 321.16 999.25 o -4 12 1 1029.00 418.40 1966.10 o -3 12 1 309.09 -148.17 958.92 o -2 12 1 1903.20 556.72 1113.63 o -1 12 1 469.12 -107.36 560.96 o 0 12 1 882.40 -215.76 555.56 o 1 12 1 3789.54 2318.07 642.29 o 2 12 1 39.48 -125.78 834.05 o 3 12 1 4512.81 4165.90 953.29 o 4 12 1 2.78 222.31 854.31 o -15 0 2 32.45 -1035.98 1043.58 o -14 0 2 4604.36 3354.09 1161.70 o -13 0 2 618.98 1466.89 1041.18 o -12 0 2 3028.66 3893.74 1074.01 o -11 0 2 2025.22 -83.46 838.97 o -10 0 2 31322.72 29385.55 1244.72 o -9 0 2 19243.29 20073.92 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