# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_04src0422 _shelx_title ' 04src0422 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 553.56 _exptl_crystal_F_000 4096.00 _reflns_d_resolution_high 0.7700 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 23.5068 _cell_length_b 18.1213 _cell_length_c 21.0066 _cell_angle_alpha 90.000 _cell_angle_beta 118.687 _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 4 0 0 33855.68 28551.01 973.98 o 6 0 0 240959.67 250908.30 10649.41 o 8 0 0 144034.31 144003.97 4609.68 o 10 0 0 75697.55 84098.59 2519.93 o 12 0 0 25792.99 20859.70 654.19 o 14 0 0 28984.06 27690.04 918.72 o 16 0 0 28866.72 24570.54 954.18 o 18 0 0 14751.79 20697.88 1083.05 o 20 0 0 9863.72 7863.94 529.41 o 22 0 0 1798.71 2846.43 333.08 o 24 0 0 2255.88 3615.16 678.56 o 26 0 0 1758.66 2323.59 320.02 o 3 1 0 20.30 1318.54 62.17 o 5 1 0 120004.16 128252.21 2813.86 o 7 1 0 22389.74 20005.91 421.39 o 9 1 0 58403.08 59553.61 1150.73 o 11 1 0 6700.10 7062.36 161.56 o 13 1 0 3113.58 3751.37 140.31 o 15 1 0 5154.42 5902.31 216.84 o 17 1 0 378.60 261.18 157.23 o 19 1 0 15.83 470.55 155.96 o 21 1 0 2667.59 4054.82 255.92 o 23 1 0 1272.64 1026.70 222.17 o 25 1 0 815.96 859.22 197.51 o 2 2 0 6800.56 6138.73 315.74 o 4 2 0 741.65 764.79 32.46 o 6 2 0 4173.00 3350.62 82.02 o 8 2 0 138.24 102.12 42.11 o 10 2 0 10204.75 10657.54 244.71 o 12 2 0 3.65 104.71 57.07 o 14 2 0 5454.66 5409.88 183.85 o 16 2 0 5847.29 6680.71 257.60 o 18 2 0 931.08 1520.23 160.11 o 20 2 0 560.95 746.93 167.60 o 22 2 0 258.28 489.31 196.72 o 24 2 0 39.49 69.06 189.31 o 26 2 0 330.74 617.23 285.20 o 1 3 0 19070.15 24449.14 703.47 o 3 3 0 150.95 3400.79 86.83 o 5 3 0 1386.22 1251.12 46.57 o 7 3 0 87.08 936.17 72.43 o 9 3 0 3303.47 5820.97 190.66 o 11 3 0 11084.50 12258.81 291.76 o 13 3 0 13405.59 12864.86 314.23 o 15 3 0 44.33 3563.02 194.05 o 17 3 0 11690.44 10545.31 389.69 o 19 3 0 7845.93 8939.83 416.25 o 21 3 0 149.57 1150.91 205.46 o 23 3 0 1332.83 1253.96 246.51 o 25 3 0 547.37 636.23 200.98 o 0 4 0 18554.91 12246.96 451.48 o 2 4 0 6884.96 6410.97 160.42 o 4 4 0 2047.00 1993.17 63.08 o 6 4 0 7644.53 6649.91 138.25 o 8 4 0 14221.41 15957.72 337.83 o 10 4 0 2913.85 2883.80 93.88 o 12 4 0 2511.88 3114.51 182.68 o 14 4 0 2183.31 1546.24 135.20 o 16 4 0 3481.17 2463.07 163.35 o 18 4 0 2647.27 2768.92 208.47 o 20 4 0 1631.17 2260.50 199.49 o 22 4 0 298.71 268.31 179.82 o 24 4 0 8.19 165.29 184.45 o 26 4 0 19.28 167.70 203.82 o 1 5 0 45079.97 45831.05 1139.39 o 3 5 0 9672.20 10760.75 262.39 o 5 5 0 11907.27 9706.29 229.39 o 7 5 0 1633.12 728.82 48.21 o 9 5 0 731.96 1625.78 76.72 o 11 5 0 17369.31 14717.85 410.26 o 13 5 0 20843.38 23038.26 677.83 o 15 5 0 199.72 560.49 110.23 o 17 5 0 39.66 152.01 99.88 o 19 5 0 1893.62 4249.17 327.52 o 21 5 0 157.56 616.45 173.35 o 23 5 0 2631.99 2429.52 232.94 o 25 5 0 527.61 1221.09 221.21 o 0 6 0 6861.44 9502.78 322.13 o 2 6 0 4859.98 4116.63 193.43 o 4 6 0 7505.59 7891.24 185.73 o 6 6 0 2691.51 1230.90 56.76 o 8 6 0 4318.63 4386.77 112.82 o 10 6 0 3207.76 4941.68 145.60 o 12 6 0 218.97 482.96 96.83 o 14 6 0 5343.32 6226.10 262.45 o 16 6 0 9080.95 7056.08 306.64 o 18 6 0 257.81 995.98 186.16 o 20 6 0 1172.04 910.34 258.28 o 22 6 0 139.17 244.08 172.13 o 24 6 0 13.68 646.66 205.43 o 1 7 0 229.27 2626.22 100.11 o 3 7 0 19943.48 13824.88 327.93 o 5 7 0 34688.99 31846.86 708.03 o 7 7 0 4102.54 5809.41 161.70 o 9 7 0 986.48 1109.08 61.52 o 11 7 0 7310.29 7874.43 236.46 o 13 7 0 6262.15 5252.31 290.27 o 15 7 0 14.46 141.48 102.52 o 17 7 0 279.28 590.07 147.17 o 19 7 0 375.79 244.82 157.69 o 21 7 0 590.17 476.96 177.37 o 23 7 0 4.83 -20.99 193.13 o 25 7 0 7.76 -132.38 385.13 o 0 8 0 76169.42 70717.68 2258.59 o 2 8 0 72199.86 69144.83 1685.64 o 4 8 0 120632.98 123601.23 3026.20 o 6 8 0 20338.58 16406.11 357.12 o 8 8 0 21523.55 19677.58 432.83 o 10 8 0 53585.64 52891.37 1261.87 o 12 8 0 43553.95 46893.28 1381.39 o 14 8 0 12097.88 12363.47 583.06 o 16 8 0 6697.85 7319.08 500.72 o 18 8 0 8278.87 8553.15 497.31 o 20 8 0 9945.91 10769.45 938.52 o 22 8 0 2776.65 3582.99 272.91 o 24 8 0 843.85 344.91 389.36 o 1 9 0 36456.53 38932.82 812.74 o 3 9 0 1666.41 2189.63 85.58 o 5 9 0 714.97 653.53 50.87 o 7 9 0 108.92 424.78 56.40 o 9 9 0 1942.70 1208.31 91.23 o 11 9 0 7035.34 6655.47 307.93 o 13 9 0 2945.59 3703.74 206.42 o 15 9 0 93.35 222.27 110.96 o 17 9 0 2006.48 2377.71 214.91 o 19 9 0 1369.30 1810.50 404.62 o 21 9 0 2181.77 1792.93 279.55 o 23 9 0 5.79 415.89 229.99 o 0 10 0 458.07 363.39 70.64 o 2 10 0 15057.01 15857.15 364.05 o 4 10 0 8470.01 7891.62 206.91 o 6 10 0 6683.39 7064.35 181.66 o 8 10 0 30.97 34.99 57.63 o 10 10 0 2625.55 2651.00 147.96 o 12 10 0 417.36 456.06 93.82 o 14 10 0 589.01 347.59 106.01 o 16 10 0 1766.46 1939.01 207.98 o 18 10 0 3744.65 2007.27 303.69 o 20 10 0 81.48 46.68 198.48 o 22 10 0 14.01 317.63 194.71 o 24 10 0 302.98 430.25 259.56 o 1 11 0 6417.12 6464.11 176.48 o 3 11 0 2260.46 4388.34 216.11 o 5 11 0 1219.87 907.88 73.01 o 7 11 0 566.83 666.10 78.58 o 9 11 0 93.53 1743.95 222.70 o 11 11 0 36.97 1392.58 144.20 o 13 11 0 8408.64 5292.43 231.24 o 15 11 0 494.54 1334.89 188.19 o 17 11 0 1634.82 3126.51 286.49 o 19 11 0 516.21 631.52 190.37 o 21 11 0 907.77 1930.65 256.93 o 23 11 0 1263.89 819.81 313.07 o 0 12 0 2012.82 992.00 115.43 o 2 12 0 15561.70 12899.23 313.75 o 4 12 0 11759.81 14038.47 432.27 o 6 12 0 318.09 410.92 73.63 o 8 12 0 1854.70 1828.11 113.64 o 10 12 0 6550.29 5034.79 258.48 o 12 12 0 331.02 427.53 111.04 o 14 12 0 1771.80 890.85 149.25 o 16 12 0 1615.50 889.54 174.52 o 18 12 0 1.48 233.27 173.20 o 20 12 0 225.09 341.26 206.66 o 22 12 0 69.72 -198.20 209.81 o 1 13 0 9282.08 11122.77 303.07 o 3 13 0 9671.89 8373.19 237.15 o 5 13 0 12911.35 13101.27 410.39 o 7 13 0 6130.19 6421.49 254.41 o 9 13 0 1545.23 1230.60 122.64 o 11 13 0 1375.79 1364.62 149.36 o 13 13 0 6711.59 7480.71 481.76 o 15 13 0 248.07 31.05 122.02 o 17 13 0 91.41 144.67 178.83 o 19 13 0 355.43 366.49 261.17 o 21 13 0 470.56 377.13 236.03 o 0 14 0 6311.30 8441.93 352.24 o 2 14 0 639.32 1397.95 90.41 o 4 14 0 8.90 337.00 75.83 o 6 14 0 10350.08 9892.26 395.05 o 8 14 0 1.54 561.33 157.89 o 10 14 0 157.20 203.12 140.03 o 12 14 0 62.73 214.76 244.97 o 14 14 0 71.24 222.17 130.98 o 16 14 0 86.21 122.48 146.75 o 18 14 0 508.86 1079.89 224.48 o 20 14 0 48.57 568.89 309.09 o 1 15 0 11.73 109.42 70.13 o 3 15 0 380.22 449.46 78.19 o 5 15 0 2269.90 2860.65 146.50 o 7 15 0 1196.80 1670.51 167.14 o 9 15 0 794.34 206.44 136.30 o 11 15 0 330.44 263.60 146.06 o 13 15 0 30.73 1000.35 162.31 o 15 15 0 276.57 712.97 169.66 o 17 15 0 18.12 132.63 164.95 o 19 15 0 111.26 95.49 262.07 o 0 16 0 4881.81 6844.47 320.77 o 2 16 0 2059.80 1759.36 137.02 o 4 16 0 8451.45 7890.83 322.81 o 6 16 0 5518.66 5968.47 505.96 o 8 16 0 4196.38 4116.41 316.27 o 10 16 0 13522.97 12985.43 2079.43 o 12 16 0 6338.27 5662.60 403.20 o 14 16 0 3040.67 2527.49 361.53 o 16 16 0 4199.81 4431.95 484.78 o 18 16 0 1722.40 1323.63 250.04 o 1 17 0 51.70 368.71 101.72 o 3 17 0 2324.27 2083.50 211.59 o 5 17 0 994.97 1263.31 156.83 o 7 17 0 2151.65 1664.16 178.05 o 9 17 0 3929.44 3350.11 330.16 o 11 17 0 1199.09 708.36 473.77 o 13 17 0 398.74 357.87 216.87 o 15 17 0 1358.70 1393.82 243.32 o 17 17 0 83.67 64.91 211.94 o 0 18 0 296.06 327.13 158.22 o 2 18 0 1568.07 1985.98 177.60 o 4 18 0 490.18 520.61 138.51 o 6 18 0 127.06 83.67 128.39 o 8 18 0 77.40 242.33 497.07 o 10 18 0 45.53 287.10 142.79 o 12 18 0 20.30 -41.51 219.79 o 14 18 0 25.56 49.03 187.23 o 16 18 0 1.97 -6.33 196.27 o 1 19 0 1552.17 1106.28 303.27 o 3 19 0 515.78 803.99 198.79 o 5 19 0 832.43 657.69 174.87 o 7 19 0 645.19 612.46 163.46 o 9 19 0 642.53 359.17 181.91 o 11 19 0 3.70 -136.50 188.35 o 13 19 0 75.29 148.05 336.04 o 15 19 0 119.38 236.19 245.39 o 0 20 0 69.89 395.37 285.52 o 2 20 0 925.34 674.42 208.59 o 4 20 0 196.82 602.67 249.00 o 6 20 0 2.12 -67.78 168.45 o 8 20 0 86.43 -12.03 160.09 o 10 20 0 10.25 -10.14 148.80 o 12 20 0 4.16 -124.94 268.67 o 14 20 0 165.47 214.92 202.31 o 1 21 0 1730.70 1351.83 262.54 o 3 21 0 3174.08 2953.71 336.63 o 5 21 0 3020.05 2023.63 287.58 o 7 21 0 1594.75 1656.56 295.48 o 9 21 0 2299.99 1920.69 278.33 o 11 21 0 772.35 640.40 247.53 o 0 22 0 128.45 -18.91 302.62 o 2 22 0 7.82 -99.79 216.76 o 4 22 0 55.60 -259.28 243.07 o 6 22 0 390.56 230.48 236.18 o 8 22 0 25.50 194.79 183.57 o 1 23 0 22.97 45.95 257.42 o 3 23 0 89.98 330.15 240.82 o 5 23 0 24.69 336.96 242.81 o -27 1 1 383.20 790.25 241.34 o -25 1 1 444.89 579.18 181.99 o -23 1 1 2342.06 2526.96 245.78 o -21 1 1 207.77 728.18 162.69 o -19 1 1 2747.58 2653.79 236.49 o -17 1 1 9059.32 7459.13 281.42 o -15 1 1 277.54 1821.02 129.44 o -13 1 1 794.11 506.63 107.66 o -11 1 1 2882.32 4487.04 119.47 o -9 1 1 7126.06 7009.56 179.56 o -7 1 1 408.49 473.84 40.67 o -5 1 1 24483.06 29793.93 694.98 o 3 1 1 10529.22 11132.69 232.07 o 5 1 1 206.87 2979.50 89.10 o 7 1 1 25591.31 27230.32 551.36 o 9 1 1 11658.37 13077.00 257.77 o 11 1 1 119.36 2375.72 108.17 o 13 1 1 8973.44 10213.94 278.09 o 15 1 1 8385.14 8372.13 420.16 o 17 1 1 131.88 408.97 158.83 o 19 1 1 4446.26 4270.07 413.99 o 21 1 1 778.14 1541.16 193.81 o 23 1 1 455.00 -10.29 177.35 o 25 1 1 22.70 328.15 197.01 o -26 2 1 108.00 565.02 228.53 o -24 2 1 71.01 212.40 176.10 o -22 2 1 126.65 385.06 247.61 o -20 2 1 1603.25 1321.78 164.68 o -18 2 1 1773.58 1095.27 209.02 o -16 2 1 260.62 339.32 98.10 o -14 2 1 8135.49 9378.71 248.07 o -12 2 1 2809.32 2667.39 89.83 o -10 2 1 8647.42 8949.33 190.19 o -8 2 1 28510.59 28248.57 563.63 o -6 2 1 313.27 628.32 36.85 o -4 2 1 2628.30 1893.68 77.05 o 2 2 1 197.31 226.06 30.64 o 4 2 1 148079.45 161546.05 3393.59 o 6 2 1 10674.14 9694.17 202.20 o 8 2 1 392.34 1271.58 59.85 o 10 2 1 3595.41 3697.69 102.27 o 12 2 1 715.85 920.32 76.03 o 14 2 1 96.69 1061.59 90.00 o 16 2 1 4332.21 4587.18 284.39 o 18 2 1 8205.38 7087.26 382.23 o 20 2 1 292.61 1557.98 189.44 o 22 2 1 21.48 362.14 160.18 o 24 2 1 1090.06 840.20 200.15 o 26 2 1 20.02 55.67 231.96 o -27 3 1 100.80 138.80 453.28 o -25 3 1 5.45 219.40 194.45 o -23 3 1 398.89 501.02 189.45 o -21 3 1 6196.71 5019.34 279.40 o -19 3 1 1132.69 1699.33 232.39 o -17 3 1 584.90 1347.74 145.32 o -15 3 1 588.30 533.29 84.31 o -13 3 1 4363.58 4694.97 152.52 o -11 3 1 1001.70 2385.15 86.81 o -9 3 1 691.26 1008.32 57.40 o -7 3 1 26056.46 21377.63 474.13 o -5 3 1 202232.86 212242.56 5296.44 o -3 3 1 36061.68 33953.80 828.75 o -1 3 1 12559.21 12192.72 378.29 o 1 3 1 78180.26 79444.33 2343.64 o 3 3 1 182948.72 217425.84 5234.79 o 5 3 1 181.97 1309.22 69.97 o 7 3 1 9892.49 6020.23 139.15 o 9 3 1 9681.46 11952.33 265.49 o 11 3 1 2337.90 2131.45 91.17 o 13 3 1 805.57 734.66 79.56 o 15 3 1 231.86 819.27 105.27 o 17 3 1 1019.59 1447.76 167.73 o 19 3 1 431.08 1629.81 183.64 o 21 3 1 785.12 947.98 174.25 o 23 3 1 57.17 364.38 173.84 o 25 3 1 104.06 330.90 190.22 o -26 4 1 1562.60 2307.42 240.05 o -24 4 1 4957.33 4816.37 346.56 o -22 4 1 5714.04 7254.72 365.55 o -20 4 1 7801.23 8131.11 358.04 o -18 4 1 11697.77 8397.36 333.55 o -16 4 1 27854.80 26483.86 783.12 o -14 4 1 36363.63 40944.07 1076.16 o -12 4 1 27570.90 25917.43 672.48 o -10 4 1 99744.29 108385.84 2163.48 o -8 4 1 47632.21 45268.98 928.16 o -6 4 1 52125.81 46107.93 982.41 o -4 4 1 185185.86 198503.36 6343.89 o -2 4 1 126574.90 101540.14 2918.93 o 0 4 1 109908.79 109694.72 2892.40 o 2 4 1 26109.94 16289.35 414.33 o 4 4 1 2616.23 3041.15 86.67 o 6 4 1 22088.46 22530.17 458.19 o 8 4 1 24313.71 25657.55 504.99 o 10 4 1 50159.21 46671.84 940.97 o 12 4 1 40169.49 39271.05 1007.07 o 14 4 1 24473.05 19626.05 634.33 o 16 4 1 6996.72 6811.73 266.98 o 18 4 1 6891.01 8656.04 511.99 o 20 4 1 10028.12 8693.49 620.01 o 22 4 1 4298.13 3543.57 255.63 o 24 4 1 2444.24 2103.65 246.99 o -25 5 1 139.37 76.03 180.47 o -23 5 1 5.65 442.90 200.22 o -21 5 1 258.46 343.71 144.52 o -19 5 1 7634.52 6221.62 297.06 o -17 5 1 1681.08 2281.24 156.54 o -15 5 1 2011.20 1892.17 143.40 o -13 5 1 992.34 642.14 89.66 o -11 5 1 410.71 73.92 47.96 o -9 5 1 31179.47 32279.60 651.13 o -7 5 1 21040.58 24468.65 496.03 o -5 5 1 6475.92 10217.93 261.97 o -3 5 1 6892.23 7020.05 172.40 o -1 5 1 4590.62 1979.14 57.73 o 1 5 1 2414.26 7069.49 180.22 o 3 5 1 4016.63 5868.32 150.31 o 5 5 1 612.64 453.33 44.86 o 7 5 1 138.08 882.36 59.68 o 9 5 1 9322.88 9849.57 213.65 o 11 5 1 17864.80 18059.78 446.22 o 13 5 1 729.75 1462.49 121.60 o 15 5 1 766.17 659.76 116.45 o 17 5 1 2976.53 2617.17 198.80 o 19 5 1 5.12 1420.88 175.68 o 21 5 1 431.96 765.54 190.19 o 23 5 1 4.95 42.70 203.50 o 25 5 1 2.61 -371.03 258.54 o -26 6 1 418.95 855.00 211.94 o -24 6 1 4.13 -94.84 181.88 o -22 6 1 170.99 298.33 151.89 o -20 6 1 2360.47 3887.64 255.87 o -18 6 1 135.53 1583.31 204.85 o -16 6 1 3501.68 3917.12 219.54 o -14 6 1 957.90 1466.94 116.03 o -12 6 1 21.14 503.83 74.90 o -10 6 1 1086.57 1395.07 69.07 o -8 6 1 10269.86 9066.23 204.77 o -6 6 1 13019.95 15020.93 328.41 o -4 6 1 1780.80 3269.91 91.48 o -2 6 1 2546.79 4489.43 125.63 o 0 6 1 3555.12 7531.66 241.57 o 2 6 1 1314.53 3708.90 131.89 o 4 6 1 505.47 786.38 58.83 o 6 6 1 26040.99 24728.68 519.97 o 8 6 1 1223.03 1677.56 73.74 o 10 6 1 5647.82 6556.69 226.25 o 12 6 1 761.04 967.58 96.79 o 14 6 1 3612.85 2787.54 168.87 o 16 6 1 5391.10 7405.13 307.73 o 18 6 1 1611.65 1051.54 174.06 o 20 6 1 1.07 -130.30 167.26 o 22 6 1 26.34 248.13 216.22 o 24 6 1 35.30 143.39 255.92 o -25 7 1 43.34 229.32 238.18 o -23 7 1 1740.75 1718.62 242.00 o -21 7 1 374.28 911.41 210.49 o -19 7 1 520.91 3186.83 265.13 o -17 7 1 336.46 265.43 102.61 o -15 7 1 1437.19 3790.08 211.28 o -13 7 1 7238.30 8823.35 374.69 o -11 7 1 629.49 472.63 71.34 o -9 7 1 2081.16 2761.44 101.23 o -7 7 1 1390.18 1965.28 82.62 o -5 7 1 8389.84 6764.06 158.18 o -3 7 1 6.02 540.75 48.72 o -1 7 1 605.48 994.01 49.22 o 1 7 1 17507.96 17451.40 402.80 o 3 7 1 1177.62 2335.25 139.68 o 5 7 1 765.90 961.88 77.34 o 7 7 1 7419.33 5743.13 148.89 o 9 7 1 2214.21 3388.12 139.00 o 11 7 1 2502.26 5211.56 244.69 o 13 7 1 4397.65 4358.39 197.61 o 15 7 1 6735.33 5315.47 286.67 o 17 7 1 8.72 2329.67 232.68 o 19 7 1 2104.48 2597.86 257.66 o 21 7 1 6.83 250.30 222.34 o 23 7 1 133.19 664.82 251.38 o 25 7 1 91.60 -3.11 337.08 o -24 8 1 7.91 -23.27 214.13 o -22 8 1 337.70 235.72 187.72 o -20 8 1 183.83 624.64 177.28 o -18 8 1 206.83 350.73 175.62 o -16 8 1 1414.21 1107.44 119.40 o -14 8 1 609.24 728.98 130.48 o -12 8 1 1137.82 850.00 103.36 o -10 8 1 1605.59 1187.29 81.02 o -8 8 1 1880.01 1211.15 63.15 o -6 8 1 4710.76 5162.17 129.97 o -4 8 1 586.67 1383.27 63.48 o -2 8 1 5745.43 5225.36 134.92 o 0 8 1 600.14 683.90 65.78 o 2 8 1 4408.52 3838.28 110.72 o 4 8 1 5788.31 8369.03 339.86 o 6 8 1 31411.96 35530.91 756.88 o 8 8 1 2005.02 1670.19 76.65 o 10 8 1 4404.60 2968.06 133.53 o 12 8 1 788.81 712.44 89.68 o 14 8 1 6151.06 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