data_2241154 _cell_angle_alpha 90.000 _cell_angle_beta 98.404 _cell_angle_gamma 90.000 _cell_length_a 39.6415 _cell_length_b 4.3302 _cell_length_c 12.8607 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5206IIsup3.hkl _cod_data_source_block II _shelx_title ' gs14gs10 DCPA35RB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.80 _shelx_f_squared_multiplier 1.000 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' 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 8 0 0 8082.59 7869.08 292.44 o 10 0 0 38714.59 35649.04 409.13 o 12 0 0 17103.02 15873.69 235.52 o 14 0 0 72329.56 66345.30 614.20 o 16 0 0 85132.43 79513.66 843.50 o 18 0 0 322.58 362.08 47.52 o 20 0 0 10238.81 9413.90 435.45 o 22 0 0 2427.01 2897.19 193.39 o 24 0 0 544.89 504.49 96.52 o 26 0 0 9139.77 9359.28 376.86 o 28 0 0 332.95 441.57 95.08 o 30 0 0 70645.42 78454.37 1334.49 o 32 0 0 25903.16 29521.16 755.75 o 34 0 0 716.96 1028.48 105.54 o 36 0 0 9224.07 9016.40 873.27 o 38 0 0 8.08 54.74 47.50 o 40 0 0 716.76 1025.05 270.69 o 42 0 0 3999.09 5207.47 591.36 o 44 0 0 2988.69 4605.88 553.28 o 46 0 0 12466.80 17083.98 1101.17 o 48 0 0 447.40 1069.09 316.78 o 1 1 0 2791.17 2678.35 87.61 o 3 1 0 171.67 175.83 15.85 o 5 1 0 40.37 43.74 7.29 o 7 1 0 5271.37 5132.65 123.97 o 9 1 0 60028.41 62400.24 561.68 o 11 1 0 3201.49 2991.95 87.05 o 13 1 0 103.78 129.46 17.63 o 15 1 0 8255.54 7962.62 143.58 o 17 1 0 4299.73 4202.04 95.61 o 19 1 0 10727.37 9383.65 371.30 o 21 1 0 6053.65 5516.90 200.48 o 23 1 0 142.74 116.29 17.10 o 25 1 0 752.41 671.30 43.61 o 27 1 0 6166.02 5899.59 276.31 o 29 1 0 138.68 134.88 45.66 o 31 1 0 8900.90 9065.79 334.60 o 33 1 0 7.88 103.02 52.73 o 35 1 0 33.29 54.56 45.11 o 37 1 0 2309.92 2573.31 170.99 o 39 1 0 2430.16 2487.07 205.78 o 41 1 0 340.18 254.98 132.28 o 43 1 0 5.69 -10.11 79.04 o 45 1 0 9.67 -19.98 73.07 o 47 1 0 544.66 940.61 184.52 o 0 2 0 15068.71 13942.84 358.77 o 2 2 0 66001.52 60471.52 1044.76 o 4 2 0 16154.89 14797.03 450.87 o 6 2 0 10569.46 9521.01 192.97 o 8 2 0 485.50 434.90 28.28 o 10 2 0 3331.78 2907.79 81.84 o 12 2 0 27644.76 23843.12 1027.09 o 14 2 0 19718.02 18370.69 301.21 o 16 2 0 5686.69 4828.38 141.16 o 18 2 0 34258.53 32745.62 436.71 o 20 2 0 1249.09 1179.93 61.97 o 22 2 0 1744.28 1595.76 85.05 o 24 2 0 5086.31 4757.11 200.63 o 26 2 0 3529.41 3557.72 179.38 o 28 2 0 17603.38 17416.32 462.20 o 30 2 0 6580.37 6862.92 310.89 o 32 2 0 9641.56 9467.84 419.98 o 34 2 0 5446.02 5190.52 245.35 o 36 2 0 883.21 811.90 108.91 o 38 2 0 52.27 122.05 49.87 o 40 2 0 2127.86 2245.14 185.61 o 42 2 0 973.05 1115.06 132.80 o 44 2 0 4534.43 5478.07 749.68 o 1 3 0 924.45 899.53 77.33 o 3 3 0 16475.75 15157.92 343.64 o 5 3 0 392.87 370.05 41.28 o 7 3 0 421.70 420.10 40.86 o 9 3 0 8.18 -2.53 18.95 o 11 3 0 198.62 146.93 24.13 o 13 3 0 8737.73 8111.41 193.64 o 15 3 0 202.03 194.91 36.89 o 17 3 0 6430.91 5866.27 191.42 o 19 3 0 3983.61 3848.82 155.95 o 21 3 0 93.78 82.20 28.75 o 23 3 0 31.39 33.05 34.82 o 25 3 0 134.74 132.70 41.96 o 27 3 0 2415.86 2287.41 187.22 o 29 3 0 3938.39 3638.85 238.30 o 31 3 0 53.46 113.72 53.19 o 33 3 0 5675.16 5573.67 326.43 o 35 3 0 663.56 764.03 130.94 o 37 3 0 73.06 108.85 50.68 o 39 3 0 1.90 42.42 72.35 o 0 4 0 3281.54 3195.77 184.17 o 2 4 0 4241.05 4120.08 148.27 o 4 4 0 3872.49 3620.09 138.21 o 6 4 0 395.42 403.71 53.86 o 8 4 0 282.35 218.80 49.47 o 10 4 0 64.61 90.94 60.08 o 12 4 0 4711.97 4505.64 215.40 o 14 4 0 1372.41 1351.85 119.59 o 16 4 0 2198.61 2100.53 147.62 o 18 4 0 3105.98 3096.09 183.16 o 20 4 0 323.70 380.74 83.80 o 22 4 0 355.79 358.93 113.87 o 24 4 0 302.11 154.03 109.68 o 26 4 0 1249.97 1053.69 184.32 o 28 4 0 1806.96 2016.93 242.90 o 30 4 0 1460.54 1415.16 221.78 o 32 4 0 1470.20 1404.51 226.50 o 1 5 0 3130.22 3122.23 238.31 o 3 5 0 563.85 631.90 90.46 o 5 5 0 1038.90 1062.17 120.84 o 7 5 0 325.25 336.59 72.46 o 9 5 0 464.23 519.36 86.95 o 11 5 0 84.20 370.20 105.69 o 13 5 0 103.39 334.42 483.64 o 15 5 0 7090.11 7237.72 975.62 o 17 5 0 1314.90 1684.20 283.71 o -47 1 1 659.71 1039.82 203.73 o -45 1 1 963.07 1232.22 228.77 o -43 1 1 6.06 39.29 83.15 o -41 1 1 480.15 592.89 107.37 o -39 1 1 6365.34 6829.81 370.18 o -37 1 1 2838.26 3019.90 191.48 o -35 1 1 3911.31 4053.99 211.87 o -33 1 1 12268.02 12437.31 376.24 o -31 1 1 3122.25 3003.63 132.62 o -29 1 1 29.46 48.57 20.13 o -27 1 1 331.50 339.03 35.02 o -25 1 1 14484.64 13409.49 210.96 o -23 1 1 19457.24 18345.03 220.38 o -21 1 1 14595.39 14421.75 181.43 o -19 1 1 31252.06 30100.32 301.90 o -17 1 1 2269.62 1811.66 73.06 o -15 1 1 9403.84 9983.55 173.28 o -13 1 1 11049.17 11409.74 169.27 o -11 1 1 747.86 670.97 29.67 o -9 1 1 15942.88 15185.70 218.88 o -7 1 1 7409.34 7158.41 140.08 o -5 1 1 1111.14 1090.14 61.96 o -3 1 1 36815.69 38216.02 437.19 o -1 1 1 62463.56 65734.90 931.02 o 1 1 1 7851.81 8317.52 132.69 o 3 1 1 6520.40 6836.90 144.59 o 5 1 1 4316.52 3755.25 85.89 o 7 1 1 61702.81 61507.04 569.40 o 9 1 1 31823.99 30662.00 326.60 o 11 1 1 108367.45 105586.28 896.18 o 13 1 1 30507.80 27622.52 280.47 o 15 1 1 10623.53 9913.43 177.29 o 17 1 1 21928.22 21721.15 262.77 o 19 1 1 508.46 472.27 33.61 o 21 1 1 14241.33 12861.54 207.80 o 23 1 1 10570.96 8684.52 431.35 o 25 1 1 8163.81 6944.13 431.13 o 27 1 1 11194.21 10708.98 387.92 o 29 1 1 7756.55 7271.94 329.81 o 31 1 1 3914.07 3789.60 175.22 o 33 1 1 188.92 196.22 52.07 o 35 1 1 48.86 201.26 63.09 o 37 1 1 3954.35 4348.68 238.59 o 39 1 1 5200.33 6321.21 469.78 o 41 1 1 8121.03 9950.75 585.97 o 43 1 1 6888.43 7481.32 932.07 o 45 1 1 1472.74 1728.38 277.34 o -44 2 1 0.26 28.95 58.54 o -42 2 1 671.62 842.72 119.83 o -40 2 1 233.70 175.11 79.83 o -38 2 1 682.64 725.58 103.12 o -36 2 1 938.73 946.42 117.75 o -34 2 1 496.57 390.72 68.90 o -32 2 1 177.43 132.97 42.23 o -30 2 1 2998.92 2950.55 167.20 o -28 2 1 635.86 623.30 64.82 o -26 2 1 128.93 86.71 24.04 o -24 2 1 293.55 256.87 42.18 o -22 2 1 6749.76 6129.77 183.44 o -20 2 1 10291.09 10051.24 232.77 o -18 2 1 340.82 309.77 26.22 o -16 2 1 14182.88 12908.53 339.91 o -14 2 1 7781.83 7372.70 378.65 o -12 2 1 8168.78 7188.20 198.38 o -10 2 1 508.26 525.23 29.44 o -8 2 1 13991.64 13517.49 207.37 o -6 2 1 16882.50 16163.16 294.70 o -4 2 1 2932.51 2837.75 116.67 o -2 2 1 184.64 179.94 29.61 o 0 2 1 4886.58 4477.15 126.85 o 2 2 1 5845.81 6076.13 145.65 o 4 2 1 3416.12 3390.47 138.72 o 6 2 1 430.05 439.91 41.71 o 8 2 1 10080.19 9180.00 191.08 o 10 2 1 4126.26 3712.37 148.12 o 12 2 1 55.37 44.19 11.97 o 14 2 1 1282.85 1047.40 56.08 o 16 2 1 10655.05 10660.33 264.10 o 18 2 1 195.58 179.82 25.04 o 20 2 1 297.94 203.58 30.03 o 22 2 1 1398.34 1337.80 104.08 o 24 2 1 5098.98 4733.52 201.54 o 26 2 1 1534.44 1243.14 107.88 o 28 2 1 1000.40 863.56 77.97 o 30 2 1 3247.96 3115.84 181.27 o 32 2 1 6.03 87.94 38.48 o 34 2 1 581.76 493.27 124.33 o 36 2 1 86.35 35.28 56.62 o 38 2 1 3407.79 3536.80 290.46 o 40 2 1 796.17 1009.00 127.62 o 42 2 1 411.25 512.57 117.66 o 44 2 1 22.19 177.10 133.71 o -39 3 1 35.02 123.03 75.36 o -37 3 1 3142.65 3154.28 257.40 o -35 3 1 827.57 1035.97 145.26 o -33 3 1 421.28 326.59 110.22 o -31 3 1 2929.24 2786.52 399.35 o -29 3 1 430.61 333.15 86.28 o -27 3 1 978.43 933.39 101.31 o -25 3 1 661.24 624.00 79.91 o -23 3 1 2149.61 1933.55 139.32 o -21 3 1 11365.08 10336.19 410.30 o -19 3 1 3786.52 3345.56 176.12 o -17 3 1 7532.32 6999.17 302.26 o -15 3 1 2733.90 2331.70 108.51 o -13 3 1 92.57 72.14 22.05 o -11 3 1 1922.29 1867.99 84.44 o -9 3 1 278.97 250.40 33.73 o -7 3 1 11236.02 10560.82 214.86 o -5 3 1 8638.86 7853.80 185.95 o -3 3 1 622.53 570.53 57.69 o -1 3 1 8687.53 8392.26 217.97 o 1 3 1 962.54 938.15 94.31 o 3 3 1 818.56 781.04 69.74 o 5 3 1 673.44 668.32 65.03 o 7 3 1 1331.41 1296.92 81.33 o 9 3 1 15805.00 15209.33 341.76 o 11 3 1 2843.74 2830.10 113.74 o 13 3 1 9620.93 9042.80 190.50 o 15 3 1 7269.06 6840.65 212.89 o 17 3 1 400.13 384.27 46.74 o 19 3 1 126.87 72.68 54.38 o 21 3 1 115.15 62.51 41.91 o 23 3 1 4224.68 3750.79 195.29 o 25 3 1 6247.62 5902.41 247.90 o 27 3 1 1418.58 1344.74 110.84 o 29 3 1 6188.66 6055.90 263.05 o 31 3 1 706.77 824.35 114.05 o 33 3 1 77.50 59.85 44.84 o 35 3 1 218.33 329.94 89.64 o 37 3 1 837.54 962.59 166.17 o 39 3 1 3062.95 2938.97 262.31 o -32 4 1 855.96 942.85 181.87 o -30 4 1 49.09 118.42 94.04 o -28 4 1 42.21 -21.06 199.75 o -26 4 1 1346.49 1366.70 158.69 o -24 4 1 2875.50 2795.98 228.56 o -22 4 1 2541.97 2789.16 223.18 o -20 4 1 910.43 921.03 129.83 o -18 4 1 6511.02 6395.65 339.30 o -16 4 1 2587.04 2420.20 206.94 o -14 4 1 26.86 25.46 51.24 o -12 4 1 443.04 427.43 80.71 o -10 4 1 2381.39 2203.79 166.04 o -8 4 1 2565.25 2384.24 143.53 o -6 4 1 4733.25 4636.80 177.13 o -4 4 1 6040.95 5629.86 201.97 o -2 4 1 2535.25 2456.70 132.47 o 0 4 1 248.41 250.21 45.48 o 2 4 1 1476.44 1426.57 102.78 o 4 4 1 2026.26 2018.47 120.39 o 6 4 1 5549.76 5350.09 182.37 o 8 4 1 3638.26 3578.00 169.95 o 10 4 1 4223.32 4204.95 200.18 o 12 4 1 3208.85 3036.36 170.67 o 14 4 1 3590.50 3661.82 272.23 o 16 4 1 92.93 91.62 60.01 o 18 4 1 175.96 167.18 59.41 o 20 4 1 794.66 894.45 104.17 o 22 4 1 1049.76 965.60 104.02 o 24 4 1 2202.31 2056.06 152.94 o 26 4 1 2628.02 2429.26 168.14 o 28 4 1 786.08 930.25 119.08 o 30 4 1 51.71 24.16 105.69 o -17 5 1 9.66 91.91 156.64 o -15 5 1 213.77 232.67 113.03 o -13 5 1 16.41 67.35 71.96 o -11 5 1 2.16 91.16 55.76 o -9 5 1 97.85 49.38 66.94 o -7 5 1 180.48 81.25 53.22 o -5 5 1 335.78 256.97 85.99 o -3 5 1 548.07 476.78 96.41 o -1 5 1 394.34 371.89 94.42 o 1 5 1 129.39 123.76 56.14 o 3 5 1 43.58 167.20 48.69 o 5 5 1 3.18 77.69 55.50 o 7 5 1 242.48 301.72 60.38 o 9 5 1 524.24 602.53 102.67 o 11 5 1 1505.06 1461.97 159.83 o 13 5 1 58.37 172.18 77.06 o 15 5 1 209.04 309.48 88.13 o -48 0 2 2080.46 2657.15 450.56 o -46 0 2 70.68 154.54 139.96 o -44 0 2 5067.61 6425.98 647.89 o -42 0 2 8549.89 10021.81 789.89 o -40 0 2 4098.38 4063.54 496.06 o -38 0 2 16321.65 17226.92 1106.32 o -36 0 2 2976.63 3470.31 200.06 o -34 0 2 4610.32 4712.45 235.14 o -32 0 2 7493.54 7670.10 349.70 o -30 0 2 448.04 421.75 75.45 o -28 0 2 32388.74 32700.15 996.60 o -26 0 2 9757.79 9600.37 295.95 o -24 0 2 32891.43 32250.35 560.19 o -22 0 2 62358.83 63489.36 1129.48 o -20 0 2 404.09 471.21 90.28 o -18 0 2 28411.87 30756.00 565.77 o -16 0 2 18367.87 17586.75 331.46 o -14 0 2 31671.57 29186.94 575.76 o -12 0 2 160282.88 150446.36 2037.52 o -10 0 2 1050.06 1038.26 69.42 o -8 0 2 149153.83 148695.53 1994.47 o -6 0 2 1215.60 1144.44 50.33 o -4 0 2 5743.08 6428.19 152.70 o -2 0 2 5305.79 5860.46 139.44 o 0 0 2 27422.00 31910.80 581.48 o 2 0 2 5133.44 6642.68 145.49 o 4 0 2 653.17 775.49 66.49 o 6 0 2 9297.79 10691.95 285.55 o 8 0 2 170937.45 171275.59 1984.26 o 10 0 2 9048.21 8607.46 263.80 o 12 0 2 149.42 217.57 35.25 o 14 0 2 13645.08 12898.73 272.58 o 16 0 2 2308.53 2095.78 94.98 o 18 0 2 90690.14 86296.04 1165.60 o 20 0 2 6234.85 5497.52 180.16 o 22 0 2 49767.33 44454.16 694.23 o 24 0 2 22752.88 20521.26 446.51 o 26 0 2 77.74 83.02 36.92 o 28 0 2 1602.01 1695.89 120.02 o 30 0 2 13910.98 13705.58 348.78 o 32 0 2 5043.81 5733.11 543.54 o 34 0 2 1841.20 2083.03 358.16 o 36 0 2 188.28 465.97 213.36 o 38 0 2 15705.37 19350.08 1081.71 o 40 0 2 256.38 408.85 196.69 o 42 0 2 1109.38 1663.29 346.86 o 44 0 2 336.17 669.07 255.40 o 46 0 2 31.57 174.66 151.11 o -47 1 2 1344.80 1664.69 252.01 o -45 1 2 91.20 237.28 80.13 o -43 1 2 940.23 858.03 129.26 o -41 1 2 10.43 58.87 53.15 o -39 1 2 1749.64 2101.31 160.14 o -37 1 2 446.81 556.16 90.85 o -35 1 2 3030.92 3226.46 188.65 o -33 1 2 1028.91 927.76 91.17 o -31 1 2 4532.55 4635.22 207.53 o -29 1 2 2952.41 2778.15 99.95 o -27 1 2 131.22 126.72 19.75 o -25 1 2 65.76 71.29 16.19 o -23 1 2 3543.23 3292.82 105.33 o -21 1 2 609.17 546.74 33.37 o -19 1 2 14620.42 12991.54 247.68 o -17 1 2 9034.43 8672.33 384.67 o -15 1 2 857.83 840.30 48.42 o -13 1 2 832.07 863.82 35.74 o -11 1 2 3295.79 3325.74 110.38 o -9 1 2 17044.08 18250.02 206.43 o -7 1 2 1484.43 1572.31 53.35 o -5 1 2 20564.10 22315.36 822.63 o -3 1 2 21164.97 22795.56 752.65 o -1 1 2 128604.16 139460.92 3222.71 o 1 1 2 10446.00 10744.66 194.32 o 3 1 2 1974.03 2026.07 62.04 o 5 1 2 5668.25 5548.77 140.03 o 7 1 2 6221.29 6017.67 95.38 o 9 1 2 2451.04 2306.06 78.15 o 11 1 2 9606.67 9332.25 184.11 o 13 1 2 9292.66 9313.41 155.78 o 15 1 2 7690.64 6959.78 175.18 o 17 1 2 7900.54 7024.56 348.32 o 19 1 2 2576.46 2209.67 92.71 o 21 1 2 104.21 71.57 17.98 o 23 1 2 2631.55 2198.16 108.22 o 25 1 2 87.04 97.74 19.43 o 27 1 2 15184.92 13101.21 653.13 o 29 1 2 6589.23 6291.06 333.30 o 31 1 2 36.01 38.07 43.29 o 33 1 2 226.13 292.08 55.05 o 35 1 2 1097.75 1114.56 103.75 o 37 1 2 988.99 1056.64 149.07 o 39 1 2 752.10 1031.63 153.13 o 41 1 2 291.78 432.40 129.86 o 43 1 2 193.07 203.05 79.91 o 45 1 2 3113.37 4174.49 400.36 o -44 2 2 3252.14 3442.00 352.35 o -42 2 2 3939.93 4306.88 327.62 o -40 2 2 8867.43 10008.26 1028.82 o -38 2 2 2769.10 2989.75 214.06 o -36 2 2 449.89 508.40 99.37 o -34 2 2 98.11 -50.23 62.31 o -32 2 2 1771.86 1630.99 143.65 o -30 2 2 9213.49 9543.72 300.91 o -28 2 2 2333.66 2228.92 116.56 o -26 2 2 15282.69 15864.33 425.44 o -24 2 2 10679.72 10079.36 335.75 o -22 2 2 6690.48 6419.09 203.81 o -20 2 2 1610.47 1624.75 80.48 o -18 2 2 411.41 416.05 47.88 o -16 2 2 484.08 475.30 56.71 o -14 2 2 23696.42 20076.31 1497.77 o -12 2 2 20715.79 21441.02 418.43 o -10 2 2 69272.57 71648.95 1237.12 o -8 2 2 17974.32 18674.03 385.03 o -6 2 2 10816.33 10702.13 280.37 o -4 2 2 1967.23 2203.66 128.70 o -2 2 2 2553.76 2805.76 118.20 o 0 2 2 11542.24 11876.61 247.53 o 2 2 2 18930.48 18846.29 317.01 o 4 2 2 13770.53 13516.22 400.28 o 6 2 2 24604.31 23817.68 384.28 o 8 2 2 1287.87 1160.09 58.68 o 10 2 2 7411.58 7158.74 145.92 o 12 2 2 4238.25 4206.88 97.24 o 14 2 2 33.85 53.84 14.96 o 16 2 2 6927.89 6074.30 140.59 o 18 2 2 6389.21 6053.40 163.63 o 20 2 2 25701.72 24941.39 924.64 o 22 2 2 7658.87 7115.32 241.68 o 24 2 2 6409.55 5797.59 281.21 o 26 2 2 1474.86 1317.33 112.03 o 28 2 2 14.54 36.13 32.14 o 30 2 2 182.06 129.21 73.97 o 32 2 2 5205.32 4761.00 337.14 o 34 2 2 1540.68 1448.46 167.74 o 36 2 2 6696.75 6934.25 306.36 o 38 2 2 480.15 527.58 92.98 o 40 2 2 3179.67 4084.89 419.65 o 42 2 2 41.11 -1.43 104.46 o -39 3 2 752.52 866.19 153.62 o -37 3 2 1191.52 1178.45 161.84 o -35 3 2 183.95 31.69 64.26 o -33 3 2 12.89 -51.61 74.90 o -31 3 2 46.70 51.85 57.14 o -29 3 2 637.96 713.43 110.78 o -27 3 2 1799.94 1794.25 165.60 o -25 3 2 7628.26 7595.04 338.41 o -23 3 2 381.64 327.58 61.99 o -21 3 2 942.54 729.10 99.72 o -19 3 2 25.43 28.49 45.92 o -17 3 2 312.02 276.80 42.97 o -15 3 2 1910.84 1772.73 116.61 o -13 3 2 450.87 421.24 46.95 o -11 3 2 8957.99 8525.02 216.75 o -9 3 2 9375.27 8932.24 226.58 o -7 3 2 2993.26 2824.14 151.70 o -5 3 2 6625.38 6306.58 227.60 o -3 3 2 21.96 -54.56 34.67 o -1 3 2 500.44 508.54 71.30 o 1 3 2 1090.65 1011.00 86.37 o 3 3 2 2566.16 2527.10 123.53 o 5 3 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