# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' hd44 in P 21/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 582.55 _exptl_crystal_F_000 1219.59 _reflns_d_resolution_high 0.7836 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 5.5550 _cell_length_b 27.8300 _cell_length_c 6.8420 _cell_angle_alpha 90.000 _cell_angle_beta 107.560 _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 1 0 0 36.35 111.99 100.93 o 2 0 0 79211.21 81346.44 758.54 o 3 0 0 11666.86 12466.19 385.84 o 4 0 0 10808.54 11589.87 445.02 o 5 0 0 12442.21 13445.46 544.75 o 6 0 0 14.00 218.45 210.15 o 1 1 0 195.80 114.08 102.33 o 2 1 0 27839.05 28532.12 452.60 o 3 1 0 1589.23 2044.53 188.82 o 4 1 0 976.87 1437.55 150.74 o 5 1 0 1543.96 1581.49 132.08 o 6 1 0 3494.31 3918.59 381.14 o 0 2 0 234.38 655.05 53.26 o 1 2 0 1675.28 1820.87 123.24 o 2 2 0 18735.94 18859.11 369.68 o 3 2 0 325.38 153.48 125.83 o 4 2 0 26.12 242.65 147.94 o 5 2 0 2856.09 3387.25 331.32 o 6 2 0 347.20 390.60 258.56 o 1 3 0 1013.61 1030.22 94.79 o 2 3 0 240.30 149.34 120.30 o 3 3 0 53.80 185.27 106.46 o 4 3 0 1409.58 1255.83 121.71 o 5 3 0 1185.34 1149.21 146.59 o 6 3 0 471.47 147.26 300.74 o 0 4 0 25.43 -92.64 102.31 o 1 4 0 4836.56 4497.74 176.94 o 2 4 0 3843.34 3397.46 188.36 o 3 4 0 490.04 492.28 58.08 o 4 4 0 1287.51 1375.42 145.91 o 5 4 0 4845.86 4466.71 380.59 o 6 4 0 53.72 270.99 216.38 o 1 5 0 32.32 248.87 107.84 o 2 5 0 2179.10 2202.51 159.15 o 3 5 0 3085.91 2925.63 216.59 o 4 5 0 2653.83 2498.58 226.89 o 5 5 0 8138.63 8229.59 457.70 o 6 5 0 191.72 248.18 232.97 o 0 6 0 968.27 923.64 96.86 o 1 6 0 20078.01 19692.87 346.58 o 2 6 0 157.57 52.54 109.23 o 3 6 0 827.08 855.35 91.97 o 4 6 0 645.13 486.06 84.35 o 5 6 0 244.10 405.12 166.61 o 6 6 0 12638.40 13314.51 638.78 o 1 7 0 339369.41 342587.59 1564.63 o 2 7 0 26956.27 28030.17 486.42 o 3 7 0 20500.11 19348.94 493.17 o 4 7 0 2274.31 2424.31 242.08 o 5 7 0 2015.24 2317.46 220.61 o 6 7 0 5460.55 5491.30 420.01 o 0 8 0 9541.91 9400.53 281.68 o 1 8 0 33786.89 34245.01 499.65 o 2 8 0 11401.29 10976.01 324.97 o 3 8 0 23124.86 23381.25 544.98 o 4 8 0 3159.52 3146.35 272.57 o 5 8 0 6395.60 5776.85 413.23 o 6 8 0 4447.68 4676.03 425.47 o 1 9 0 9620.07 9699.70 299.36 o 2 9 0 975.76 794.59 60.86 o 3 9 0 27594.96 26915.45 593.66 o 4 9 0 933.07 896.11 106.48 o 5 9 0 1420.21 1421.70 153.51 o 6 9 0 2910.86 2957.44 297.40 o 0 10 0 2975.71 2924.49 195.94 o 1 10 0 4490.57 4485.99 234.14 o 2 10 0 606.95 565.60 59.46 o 3 10 0 5745.92 5250.55 308.12 o 4 10 0 5980.50 6049.50 357.89 o 5 10 0 1571.03 1333.22 123.78 o 6 10 0 404.11 493.62 293.13 o 1 11 0 1974.00 2016.80 183.35 o 2 11 0 489.63 630.56 65.68 o 3 11 0 3094.80 3172.96 235.93 o 4 11 0 413.43 429.33 191.51 o 5 11 0 671.03 270.33 265.49 o 6 11 0 9207.48 9496.52 575.36 o 0 12 0 4391.92 4589.16 248.64 o 1 12 0 134.13 127.20 136.19 o 2 12 0 288.47 147.95 147.26 o 3 12 0 1002.26 861.58 73.30 o 4 12 0 13289.35 12328.75 508.90 o 5 12 0 4.33 255.78 187.34 o 6 12 0 2518.14 2331.33 211.62 o 1 13 0 688.13 712.21 68.46 o 2 13 0 838.17 795.89 73.30 o 3 13 0 1612.21 1678.47 174.28 o 4 13 0 3713.06 3328.50 308.57 o 5 13 0 2774.33 2549.43 274.59 o 6 13 0 195.83 -54.61 290.35 o 0 14 0 223158.22 229370.69 1673.90 o 1 14 0 32.47 150.70 136.19 o 2 14 0 28841.79 27754.74 599.62 o 3 14 0 37.85 115.45 159.69 o 4 14 0 383.90 306.96 197.03 o 5 14 0 5140.83 4849.20 379.88 o 6 14 0 449.05 737.66 126.52 o 1 15 0 14692.69 15074.57 471.64 o 2 15 0 32818.39 32978.54 680.32 o 3 15 0 15015.66 15153.80 507.18 o 4 15 0 9165.07 8584.31 452.28 o 5 15 0 3715.58 3852.43 372.86 o 6 15 0 8450.71 8101.36 570.41 o 0 16 0 343.76 310.43 190.82 o 1 16 0 1590.07 1511.91 146.63 o 2 16 0 20291.12 18517.14 535.95 o 3 16 0 1171.61 1035.84 112.71 o 4 16 0 11301.08 9333.99 479.48 o 5 16 0 14985.79 14801.04 622.46 o 6 16 0 4161.74 5034.62 446.18 o 1 17 0 80.61 42.86 154.85 o 2 17 0 1.40 129.27 151.39 o 3 17 0 538.82 607.72 82.27 o 4 17 0 11898.38 10591.68 534.26 o 5 17 0 890.45 979.03 129.98 o 0 18 0 2.59 -150.70 150.70 o 1 18 0 767.40 1035.78 114.09 o 2 18 0 4792.24 4596.46 313.54 o 3 18 0 445.10 470.13 188.05 o 4 18 0 21.72 82.96 173.52 o 5 18 0 7115.30 6891.79 486.59 o 1 19 0 4303.79 4016.19 321.82 o 2 19 0 160.32 258.55 175.60 o 3 19 0 3087.90 3127.44 302.30 o 4 19 0 1456.82 1453.51 123.08 o 5 19 0 9592.25 9454.56 558.80 o 0 20 0 6479.49 6146.40 362.86 o 1 20 0 1153.26 1305.55 135.53 o 2 20 0 1422.07 1372.68 113.41 o 3 20 0 8509.48 7911.56 443.22 o 4 20 0 99.36 -134.80 233.66 o 5 20 0 550.89 871.80 126.52 o 1 21 0 10647.54 12280.29 521.90 o 2 21 0 87.43 -17.97 207.39 o 3 21 0 0.64 20.05 197.71 o 4 21 0 902.31 397.56 302.15 o 5 21 0 543.19 495.01 252.35 o 0 22 0 44545.85 46010.00 947.44 o 1 22 0 26967.47 28163.66 784.72 o 2 22 0 8410.24 9070.63 470.26 o 3 22 0 13996.25 12476.84 597.57 o 4 22 0 16658.47 15286.40 678.13 o 5 22 0 9729.93 8622.54 601.70 o 1 23 0 723.74 462.55 273.80 o 2 23 0 1036.37 1010.89 127.23 o 3 23 0 12674.49 12690.35 607.07 o 4 23 0 7659.81 7186.12 498.41 o 5 23 0 4758.93 5322.94 505.04 o 0 24 0 507.34 271.71 229.54 o 1 24 0 1012.13 1071.74 112.01 o 2 24 0 18.54 84.34 197.71 o 3 24 0 3990.89 4346.01 377.04 o 4 24 0 2128.39 2232.33 231.67 o 1 25 0 240.71 154.17 105.08 o 2 25 0 213.00 132.73 255.10 o 3 25 0 2146.17 2241.38 189.49 o 4 25 0 7.13 -278.59 278.59 o 0 26 0 4121.38 4365.80 366.01 o 1 26 0 697.71 801.32 113.39 o 2 26 0 1080.16 650.64 271.04 o 3 26 0 901.42 992.17 123.76 o 4 26 0 8016.97 7911.48 539.94 o 1 27 0 4895.81 4966.91 436.63 o 2 27 0 1937.96 2356.10 237.20 o 3 27 0 165.45 132.04 249.56 o 4 27 0 7285.11 6772.47 560.62 o 0 28 0 12.33 -231.58 231.58 o 1 28 0 1911.27 2261.36 254.49 o 2 28 0 1687.14 2445.17 269.69 o 3 28 0 832.40 909.18 140.35 o 4 28 0 2256.03 2240.61 181.88 o 1 29 0 8694.59 10073.27 602.40 o 2 29 0 10673.93 10885.91 597.04 o 3 29 0 10899.88 10762.64 628.17 o 0 30 0 5741.07 6672.49 488.57 o 1 30 0 1124.42 1185.12 159.72 o 2 30 0 546.19 441.09 284.15 o 3 30 0 2602.81 2785.74 286.32 o 1 31 0 7.09 -229.51 268.91 o 2 31 0 234.56 -28.34 251.64 o 3 31 0 1.12 125.12 261.31 o 0 32 0 1307.63 1510.82 168.71 o 1 32 0 17.49 -208.77 271.68 o 2 32 0 1528.70 1362.89 171.48 o 1 33 0 449.01 434.86 325.62 o 2 33 0 118.69 -318.00 318.00 o 0 34 0 10232.12 10470.16 647.46 o 1 34 0 1142.49 1245.25 167.32 o 1 35 0 5540.93 6276.33 565.29 o -6 0 1 23833.61 24672.61 805.36 o -5 0 1 8399.63 9311.75 443.22 o -4 0 1 47855.13 50613.55 866.49 o -3 0 1 4540.29 4618.85 246.49 o -2 0 1 5734.21 6026.29 221.17 o -1 0 1 3023.71 3515.77 149.03 o 0 0 1 740.97 788.60 55.67 o 1 0 1 362.17 333.28 45.64 o 2 0 1 1454.66 1541.82 145.95 o 3 0 1 18272.10 19580.45 494.88 o 4 0 1 238.05 345.67 80.89 o 5 0 1 1184.87 1272.27 118.24 o 6 0 1 923.10 1019.82 139.66 o -6 1 1 3830.81 3678.16 339.66 o -5 1 1 8174.02 8424.90 446.66 o -4 1 1 45593.42 47003.55 833.80 o -3 1 1 3387.03 3577.47 221.47 o -2 1 1 35011.59 35901.75 495.25 o -1 1 1 4601.06 4980.93 166.59 o 0 1 1 62.08 50.08 70.80 o 1 1 1 2895.23 2789.85 149.60 o 2 1 1 1749.24 1776.52 162.57 o 3 1 1 384.95 461.15 66.37 o 4 1 1 756.93 896.77 92.65 o 5 1 1 19349.94 19326.06 664.77 o 6 1 1 280.40 245.42 123.75 o -6 2 1 2114.23 2035.95 182.57 o -5 2 1 7640.67 7403.99 423.76 o -4 2 1 285.59 367.80 66.37 o -3 2 1 72.20 125.82 132.04 o -2 2 1 21972.10 22069.39 390.66 o -1 2 1 8851.77 9076.46 212.42 o 0 2 1 39.48 -74.73 85.38 o 1 2 1 369.36 328.44 46.33 o 2 2 1 2407.83 2431.60 177.84 o 3 2 1 29432.46 30150.95 623.39 o 4 2 1 30.44 313.85 159.69 o 5 2 1 11667.98 11465.60 545.29 o 6 2 1 965.98 918.88 135.52 o -6 3 1 7177.11 6542.58 450.62 o -5 3 1 12397.54 12595.81 512.21 o -4 3 1 515.10 482.59 69.83 o -3 3 1 5553.08 5145.98 264.57 o -2 3 1 107.12 117.53 108.54 o -1 3 1 3547.25 3731.05 157.37 o 0 3 1 725.66 972.16 74.33 o 1 3 1 10355.35 9945.38 242.11 o 2 3 1 5049.49 4665.33 228.59 o 3 3 1 44663.54 46061.67 761.26 o 4 3 1 6094.83 6528.85 367.60 o 5 3 1 9694.49 9936.03 497.29 o 6 3 1 2777.36 2774.77 307.08 o -6 4 1 720.05 306.28 283.47 o -5 4 1 4076.28 4021.25 321.73 o -4 4 1 23925.79 24218.70 613.47 o -3 4 1 5785.92 5954.55 279.82 o -2 4 1 4450.66 4546.54 203.67 o -1 4 1 9622.61 9949.83 231.13 o 0 4 1 2695.84 2414.94 196.79 o 1 4 1 114539.23 106785.48 783.81 o 2 4 1 38110.27 39013.21 596.38 o 3 4 1 14436.08 13736.79 434.57 o 4 4 1 13790.53 14355.47 529.14 o 5 4 1 11140.14 11777.40 542.45 o 6 4 1 6740.14 6714.58 511.45 o -6 5 1 2892.75 2610.30 233.09 o -5 5 1 807.01 786.82 102.33 o -4 5 1 4590.04 5036.42 301.06 o -3 5 1 1428.75 1770.54 176.36 o -2 5 1 1012.49 1002.84 99.59 o -1 5 1 1422.67 1510.55 139.78 o 0 5 1 1304.93 1303.94 89.02 o 1 5 1 3050.85 2759.50 158.58 o 2 5 1 4297.41 4077.76 215.35 o 3 5 1 136.91 119.60 136.19 o 4 5 1 31028.21 32461.65 751.21 o 5 5 1 25.76 247.48 219.83 o 6 5 1 8765.43 9414.79 571.85 o -6 6 1 12176.28 11830.89 624.21 o -5 6 1 5607.92 5558.94 380.65 o -4 6 1 2263.45 2205.79 190.91 o -3 6 1 70022.05 71264.94 889.05 o -2 6 1 11008.53 10261.84 294.53 o -1 6 1 9.97 93.33 106.46 o 0 6 1 284.91 281.69 62.57 o 1 6 1 1558.96 1374.73 134.22 o 2 6 1 2332.27 2117.90 171.59 o 3 6 1 25.04 206.70 135.49 o 4 6 1 5318.02 5438.07 337.76 o 5 6 1 19.36 41.48 212.23 o 6 6 1 9921.09 10388.07 581.65 o -6 7 1 13590.54 12437.98 633.37 o -5 7 1 32620.51 32322.46 828.85 o -4 7 1 4382.81 4452.63 299.66 o -3 7 1 3231.86 2915.38 228.36 o -2 7 1 448.98 419.00 49.09 o -1 7 1 7214.01 7401.50 236.70 o 0 7 1 505.42 523.10 44.60 o 1 7 1 126.89 70.52 113.38 o 2 7 1 8431.80 7708.58 289.84 o 3 7 1 767.97 831.80 73.29 o 4 7 1 14266.35 13703.18 522.22 o 5 7 1 56.42 42.17 243.34 o 6 7 1 1280.08 1373.20 151.43 o -6 8 1 554.82 619.46 117.53 o -5 8 1 12564.65 12602.71 548.22 o -4 8 1 421.41 220.55 167.31 o -3 8 1 60473.95 58209.84 830.03 o -2 8 1 2394.88 2257.17 172.99 o -1 8 1 1516.73 1547.65 145.29 o 0 8 1 645.29 682.77 46.75 o 1 8 1 2115.90 2062.77 177.84 o 2 8 1 5930.80 5601.41 257.70 o 3 8 1 39.44 38.02 144.48 o 4 8 1 4574.96 4787.24 328.01 o 5 8 1 114.80 212.92 225.37 o 6 8 1 2716.65 2584.53 203.33 o -6 9 1 182.87 73.97 203.94 o -5 9 1 1892.11 2336.08 219.92 o -4 9 1 353.52 535.11 85.73 o -3 9 1 11296.68 10700.52 375.94 o -2 9 1 1307.53 1266.39 119.65 o -1 9 1 22216.34 22750.69 435.98 o 0 9 1 3120.49 3426.60 284.23 o 1 9 1 808.59 866.50 78.14 o 2 9 1 3490.10 3243.22 214.55 o 3 9 1 3729.41 3459.22 281.64 o 4 9 1 24688.94 23951.13 695.04 o 5 9 1 863.94 845.59 112.70 o 6 9 1 14.40 328.36 259.93 o -6 10 1 2471.45 2273.95 230.30 o -5 10 1 14657.81 13790.07 571.99 o -4 10 1 9611.96 9610.05 413.64 o -3 10 1 3486.71 3638.50 255.35 o -2 10 1 10624.24 10924.52 342.82 o -1 10 1 11787.36 11713.21 339.13 o 0 10 1 188.92 -1465.16 2118.31 o 1 10 1 18538.33 19091.04 439.51 o 2 10 1 64005.29 59761.45 820.58 o 3 10 1 9.29 -80.19 157.62 o 4 10 1 25641.83 26643.00 730.58 o 5 10 1 305.87 131.35 251.65 o 6 10 1 2635.13 3264.32 318.82 o -6 11 1 445.80 380.24 244.74 o -5 11 1 6357.86 6569.30 418.07 o -4 11 1 3039.13 2453.75 232.44 o -3 11 1 14635.27 13282.39 436.61 o -2 11 1 27363.93 26519.19 529.67 o -1 11 1 5738.27 6247.61 274.41 o 0 11 1 33839.24 31439.49 684.97 o 1 11 1 3437.49 3564.88 231.20 o 2 11 1 102041.57 95634.82 1071.08 o 3 11 1 11992.84 10564.80 425.75 o 4 11 1 9907.90 9419.42 469.00 o 5 11 1 4884.76 5460.60 422.76 o 6 11 1 8322.81 8610.00 592.55 o -6 12 1 226.17 -280.68 280.68 o -5 12 1 5397.42 5887.02 394.45 o -4 12 1 5717.89 5448.95 353.02 o -3 12 1 178.17 362.26 60.84 o -2 12 1 195.07 465.27 57.38 o -1 12 1 4437.00 4715.15 247.22 o 0 12 1 6994.45 1216.54 3329.35 o 1 12 1 3863.57 3398.33 237.45 o 2 12 1 467.08 477.75 69.14 o 3 12 1 6166.22 5558.24 338.56 o 4 12 1 23.59 146.55 197.02 o 5 12 1 12475.79 12037.15 588.24 o 6 12 1 2985.46 3582.63 347.89 o -6 13 1 1484.46 1632.55 150.05 o -5 13 1 6320.06 6223.67 405.59 o -4 13 1 14097.22 12404.78 491.67 o -3 13 1 4658.93 4293.39 277.55 o -2 13 1 3231.31 2912.64 206.22 o -1 13 1 902.99 810.46 76.07 o 0 13 1 913.10 -326.75 326.75 o 1 13 1 1612.56 1630.97 150.79 o 2 13 1 84.71 85.72 137.57 o 3 13 1 521.46 372.65 190.82 o 4 13 1 3894.53 3937.32 325.86 o 5 13 1 14014.32 14177.52 623.74 o -6 14 1 6166.32 5713.93 453.96 o -5 14 1 5206.87 4472.24 393.04 o -4 14 1 9315.98 8915.78 427.40 o -3 14 1 4676.74 4260.03 296.92 o -2 14 1 11081.56 10964.64 384.26 o -1 14 1 202.41 176.29 130.66 o 0 14 1 72.14 -130.02 130.02 o 1 14 1 305.83 441.78 60.84 o 2 14 1 848.11 757.84 73.99 o 3 14 1 11768.37 10832.29 463.77 o 4 14 1 38.61 -19.36 217.07 o 5 14 1 286.71 499.83 264.09 o -6 15 1 950.33 632.63 284.17 o -5 15 1 62.07 154.85 196.33 o -4 15 1 19374.48 19047.08 626.13 o -3 15 1 5.82 132.04 159.00 o -2 15 1 14821.88 14185.84 449.19 o -1 15 1 1424.55 1583.79 168.75 o 0 15 1 994.79 -724.17 1144.47 o 1 15 1 3984.76 3895.40 270.63 o 2 15 1 97.97 353.95 143.10 o 3 15 1 1035.85 1035.11 113.40 o 4 15 1 927.36 766.79 103.71 o 5 15 1 5403.65 5055.40 420.71 o -6 16 1 3635.96 3787.79 383.90 o -5 16 1 605.68 790.24 112.69 o -4 16 1 64.33 130.66 189.42 o -3 16 1 5122.04 4781.37 331.54 o -2 16 1 39153.19 37048.02 736.52 o -1 16 1 1383.20 1706.84 177.05 o 0 16 1 5505.63 -10554.97 10554.97 o 1 16 1 707.54 786.16 86.43 o 2 16 1 1634.21 1381.79 114.11 o 3 16 1 5706.46 5384.49 366.16 o 4 16 1 695.38 894.66 103.02 o 5 16 1 77.46 -125.13 268.23 o -6 17 1 8125.88 8742.61 581.46 o -5 17 1 3132.67 2872.57 280.13 o -4 17 1 5451.24 5569.07 370.95 o -3 17 1 1417.98 1286.93 114.10 o -2 17 1 14122.65 15378.78 486.42 o -1 17 1 3981.47 4504.17 301.06 o 0 17 1 63543.39 61050.48 984.61 o 1 17 1 15039.55 14076.60 506.78 o 2 17 1 16217.83 14359.65 516.41 o 3 17 1 41365.48 39088.96 881.01 o 4 17 1 983.49 1009.48 114.09 o 5 17 1 1674.86 1606.34 159.04 o -6 18 1 38.31 415.47 233.66 o -5 18 1 10.76 -264.07 264.07 o -4 18 1 10074.68 9985.18 498.05 o -3 18 1 10408.10 9963.67 464.96 o -2 18 1 1367.26 1206.73 91.97 o -1 18 1 23400.12 24427.66 643.60 o 0 18 1 3385.33 -1773.14 1773.14 o 1 18 1 119228.76 118767.42 1448.39 o 2 18 1 3507.21 3745.15 315.50 o 3 18 1 9444.73 9323.64 468.95 o 4 18 1 930.42 1102.12 108.55 o 5 18 1 6406.94 6633.94 506.58 o -5 19 1 5585.31 5742.69 467.08 o -4 19 1 243.75 62.91 202.56 o -3 19 1 1931.69 1731.05 155.61 o -2 19 1 3976.97 4128.30 314.15 o -1 19 1 4759.46 6518.84 368.93 o 0 19 1 11093.73 10269.20 365.99 o 1 19 1 7550.91 8455.73 434.28 o 2 19 1 5518.81 4997.60 348.86 o 3 19 1 48.05 251.63 190.80 o 4 19 1 2654.81 2794.21 270.43 o 5 19 1 288.76 217.77 285.52 o -5 20 1 36.39 438.28 250.94 o -4 20 1 320.52 524.72 233.67 o -3 20 1 5595.86 5663.66 363.37 o -2 20 1 1975.97 1717.29 173.60 o -1 20 1 4153.96 4693.31 346.01 o 0 20 1 23.02 -414.09 414.09 o 1 20 1 654.55 593.23 91.96 o 2 20 1 2704.46 2198.97 227.58 o 3 20 1 2626.80 2685.04 231.71 o 4 20 1 619.82 284.15 246.13 o 5 20 1 1295.26 1471.39 154.19 o -5 21 1 625.91 456.99 136.89 o -4 21 1 2524.20 2957.38 283.57 o -3 21 1 1939.37 1774.58 192.95 o -2 21 1 2402.77 2290.82 217.19 o -1 21 1 14656.23 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