# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' rb2cd390 in P 1 21/c 1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 534.17 _exptl_crystal_F_000 1840.00 _reflns_d_resolution_high 0.8301 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 19.6755 _cell_length_b 9.7855 _cell_length_c 9.9593 _cell_angle_alpha 90.000 _cell_angle_beta 101.498 _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 46730.16 31802.89 910.99 o 3 0 0 129385.84 116617.98 3321.97 o 4 0 0 314.60 574.80 35.25 o 5 0 0 56582.10 54551.56 1570.17 o 6 0 0 42254.00 48833.49 1406.40 o 7 0 0 16632.14 14714.54 440.27 o 8 0 0 1061.63 1265.35 68.63 o 9 0 0 17366.01 17441.16 520.24 o 10 0 0 130085.66 143867.81 4102.80 o 11 0 0 52036.69 60774.14 1750.37 o 12 0 0 46966.21 53953.14 1558.07 o 13 0 0 20715.56 22577.72 670.37 o 14 0 0 20169.73 21413.23 638.71 o 15 0 0 57752.36 61851.64 1782.81 o 16 0 0 75376.71 79124.23 3120.65 o 17 0 0 3527.99 4083.04 153.70 o 18 0 0 23946.05 24402.34 727.02 o 19 0 0 295.44 324.23 48.40 o 20 0 0 56.42 242.18 92.23 o 21 0 0 4102.64 4539.99 214.38 o 22 0 0 19707.42 18415.63 979.95 o 1 1 0 1002.80 1165.03 28.55 o 2 1 0 1256.71 1379.81 31.63 o 3 1 0 11760.24 11833.63 264.77 o 4 1 0 22663.42 22809.60 465.37 o 5 1 0 69875.50 65766.42 1326.21 o 6 1 0 20742.23 19708.94 484.00 o 7 1 0 28887.60 24862.50 881.42 o 8 1 0 1336.38 1274.85 51.58 o 9 1 0 33260.55 29778.17 705.60 o 10 1 0 6347.58 6100.16 176.19 o 11 1 0 10404.61 10622.81 234.20 o 12 1 0 101465.51 106220.48 2147.39 o 13 1 0 4500.77 4683.01 117.73 o 14 1 0 12114.05 12395.76 271.56 o 15 1 0 12217.34 12500.56 311.37 o 16 1 0 1579.15 1659.70 65.33 o 17 1 0 1001.80 1057.44 49.15 o 18 1 0 11208.07 11984.39 294.08 o 19 1 0 20969.63 21184.94 495.83 o 20 1 0 4819.24 4847.88 275.79 o 21 1 0 1461.61 1695.77 275.94 o 22 1 0 31534.24 33274.68 1216.53 o 23 1 0 25889.17 27416.30 1433.77 o 0 2 0 15547.70 15000.93 431.49 o 1 2 0 16683.98 17434.04 353.90 o 2 2 0 924.20 775.61 24.14 o 3 2 0 12295.31 12247.88 256.42 o 4 2 0 9475.66 8318.93 173.46 o 5 2 0 7982.21 8320.60 174.32 o 6 2 0 23820.99 25894.19 527.65 o 7 2 0 6950.97 6793.93 147.65 o 8 2 0 69632.00 71556.56 1447.96 o 9 2 0 664.39 631.92 29.83 o 10 2 0 2007.23 1856.85 101.80 o 11 2 0 15673.22 12999.92 459.07 o 12 2 0 11959.36 10926.97 244.03 o 13 2 0 92.51 114.65 26.98 o 14 2 0 2057.84 1907.15 73.89 o 15 2 0 2025.12 1941.45 68.32 o 16 2 0 37.93 29.30 30.63 o 17 2 0 10390.37 10486.08 457.02 o 18 2 0 12460.24 11940.30 776.35 o 19 2 0 218.82 326.71 54.83 o 20 2 0 6316.38 6831.50 242.52 o 21 2 0 1477.97 1562.92 96.76 o 22 2 0 1089.63 1070.67 83.13 o 1 3 0 261.98 59.54 12.07 o 2 3 0 5705.84 5999.23 127.34 o 3 3 0 276.22 122.74 11.04 o 4 3 0 40427.00 43751.46 885.48 o 5 3 0 2811.57 3195.36 74.25 o 6 3 0 16807.54 17935.77 369.43 o 7 3 0 219.62 211.61 17.73 o 8 3 0 135.59 176.77 16.42 o 9 3 0 9893.73 9942.97 214.72 o 10 3 0 5144.02 4799.52 114.67 o 11 3 0 10333.72 9496.01 318.04 o 12 3 0 2561.94 2195.62 143.78 o 13 3 0 2392.86 2219.32 118.51 o 14 3 0 24526.47 22497.01 563.97 o 15 3 0 1289.48 1214.41 64.62 o 16 3 0 667.08 751.99 73.92 o 17 3 0 1198.08 1232.57 89.21 o 18 3 0 15051.57 16284.68 514.16 o 19 3 0 103.49 209.92 56.34 o 20 3 0 3823.67 4109.99 172.56 o 21 3 0 10009.21 10375.14 348.71 o 22 3 0 934.91 839.91 80.98 o 0 4 0 5100.93 5007.62 155.39 o 1 4 0 38225.72 37633.51 763.18 o 2 4 0 2772.99 2182.16 53.84 o 3 4 0 14172.37 15111.43 311.98 o 4 4 0 76778.38 80392.72 1620.59 o 5 4 0 1693.94 1519.32 43.53 o 6 4 0 168586.84 179035.86 3599.13 o 7 4 0 639.53 705.72 28.03 o 8 4 0 203.77 214.97 18.57 o 9 4 0 168110.55 178595.44 3590.99 o 10 4 0 1729.37 1636.29 52.55 o 11 4 0 7035.33 7004.56 160.88 o 12 4 0 126.91 154.35 27.37 o 13 4 0 5815.25 5098.28 295.03 o 14 4 0 2821.29 2344.41 271.55 o 15 4 0 3797.14 3318.56 347.05 o 16 4 0 27450.59 25767.93 788.69 o 17 4 0 1733.30 1732.40 111.04 o 18 4 0 6050.82 6272.35 240.00 o 19 4 0 16074.43 17367.29 667.35 o 20 4 0 7785.61 7934.24 287.50 o 21 4 0 2581.64 2873.69 145.02 o 1 5 0 1732.61 1652.83 46.20 o 2 5 0 17110.88 17206.98 356.54 o 3 5 0 62348.92 63622.41 1287.25 o 4 5 0 17622.88 18295.06 378.32 o 5 5 0 326.08 364.05 21.10 o 6 5 0 4744.73 4786.20 109.99 o 7 5 0 7153.78 6857.39 152.24 o 8 5 0 2892.05 2778.31 72.63 o 9 5 0 11718.85 11374.20 268.24 o 10 5 0 6518.39 6785.14 194.69 o 11 5 0 8327.12 8873.12 226.03 o 12 5 0 10185.83 10998.14 357.15 o 13 5 0 39390.89 38138.45 1128.46 o 14 5 0 38776.14 34730.69 2166.54 o 15 5 0 2469.80 2072.21 172.44 o 16 5 0 7116.92 6093.01 316.56 o 17 5 0 61.51 15.19 56.13 o 18 5 0 39967.68 40870.77 1227.03 o 19 5 0 608.12 711.33 88.01 o 20 5 0 1.64 134.70 65.92 o 21 5 0 34859.65 37495.20 1163.72 o 0 6 0 153345.19 167116.38 4753.74 o 1 6 0 262.23 271.70 20.47 o 2 6 0 86147.59 91322.55 1843.47 o 3 6 0 12210.62 12669.61 267.81 o 4 6 0 230.11 187.42 19.39 o 5 6 0 22875.82 22889.45 473.34 o 6 6 0 738.55 643.88 29.68 o 7 6 0 338.78 383.60 24.96 o 8 6 0 31163.31 31549.91 712.64 o 9 6 0 32665.27 34993.67 884.92 o 10 6 0 20400.16 20269.93 524.29 o 11 6 0 13113.57 13696.82 430.83 o 12 6 0 13928.94 15006.57 471.67 o 13 6 0 5508.82 5700.32 214.65 o 14 6 0 51097.75 49138.32 1446.51 o 15 6 0 10139.47 8816.85 512.30 o 16 6 0 2329.65 2034.98 130.01 o 17 6 0 2063.34 1946.73 169.80 o 18 6 0 2348.63 2096.96 136.93 o 19 6 0 675.65 699.67 93.45 o 1 7 0 1833.27 1918.59 57.58 o 2 7 0 13807.41 13312.83 283.23 o 3 7 0 33.44 21.54 16.93 o 4 7 0 1085.46 1151.27 42.58 o 5 7 0 7418.82 7329.12 164.55 o 6 7 0 7648.04 7523.06 185.72 o 7 7 0 20343.21 20321.63 523.90 o 8 7 0 2146.48 2054.29 79.54 o 9 7 0 10025.48 9840.02 316.97 o 10 7 0 484.68 546.64 56.47 o 11 7 0 165.89 191.95 47.70 o 12 7 0 3970.10 4143.78 169.34 o 13 7 0 2013.77 2163.56 117.90 o 14 7 0 4494.12 4751.34 195.33 o 15 7 0 4905.01 5018.04 207.80 o 16 7 0 3358.27 3102.02 156.93 o 17 7 0 4400.12 3631.96 400.25 o 18 7 0 723.81 607.75 92.51 o 0 8 0 16115.58 16187.77 485.10 o 1 8 0 244.84 250.66 25.24 o 2 8 0 19198.15 18514.52 390.24 o 3 8 0 7014.34 6871.48 157.45 o 4 8 0 1104.81 966.24 44.67 o 5 8 0 2637.47 2504.53 89.92 o 6 8 0 67.53 72.91 26.13 o 7 8 0 11153.71 10916.99 345.31 o 8 8 0 902.27 918.96 91.66 o 9 8 0 1133.19 1210.71 76.95 o 10 8 0 23823.58 23883.39 721.46 o 11 8 0 205.67 290.69 53.95 o 12 8 0 9841.63 10425.35 348.62 o 13 8 0 2289.38 2295.20 124.32 o 14 8 0 1164.01 1350.24 133.15 o 15 8 0 6548.12 6829.00 262.26 o 16 8 0 405.95 441.19 84.16 o 17 8 0 1926.01 1806.75 184.33 o 1 9 0 1470.67 1499.72 54.78 o 2 9 0 2058.61 2138.64 74.18 o 3 9 0 7.62 26.43 27.91 o 4 9 0 926.66 914.11 52.69 o 5 9 0 2948.72 2992.44 125.12 o 6 9 0 396.13 406.65 49.67 o 7 9 0 4647.13 4387.77 166.01 o 8 9 0 2202.03 2121.95 104.30 o 9 9 0 16486.39 16784.83 521.06 o 10 9 0 50.10 7.83 41.31 o 11 9 0 3683.39 3887.16 164.14 o 12 9 0 30999.25 33159.16 997.03 o 13 9 0 285.61 353.35 103.34 o 14 9 0 9003.13 9341.23 332.34 o 15 9 0 1538.95 1750.83 122.70 o 0 10 0 26203.79 26025.88 945.90 o 1 10 0 2659.09 2710.59 117.01 o 2 10 0 547.36 563.01 46.12 o 3 10 0 9715.57 9798.63 318.21 o 4 10 0 23504.38 23902.02 718.03 o 5 10 0 3093.56 3083.69 131.40 o 6 10 0 32856.75 32557.59 965.71 o 7 10 0 5599.43 5544.52 202.64 o 8 10 0 1282.41 1183.00 81.24 o 9 10 0 23238.21 23726.96 722.31 o 10 10 0 66.52 117.46 49.29 o 11 10 0 12833.16 12970.82 424.50 o 12 10 0 595.80 643.94 75.70 o 1 11 0 2008.06 1947.34 178.34 o 2 11 0 23401.73 23909.48 883.38 o 3 11 0 11079.62 11596.14 458.58 o 4 11 0 434.04 566.89 108.17 o 5 11 0 188.45 190.49 49.32 o 6 11 0 1105.72 1089.85 79.53 o 7 11 0 6410.30 5979.63 219.77 o 8 11 0 11.35 45.73 47.11 o -23 1 1 1529.36 915.91 124.10 o -22 1 1 8434.13 8913.99 375.68 o -21 1 1 4714.85 4778.24 182.63 o -20 1 1 4969.43 5055.92 188.49 o -19 1 1 18589.08 18729.02 969.36 o -18 1 1 269.78 382.04 49.45 o -17 1 1 34461.20 35261.90 896.41 o -16 1 1 1155.86 1136.69 54.40 o -15 1 1 1195.48 1208.49 51.68 o -14 1 1 13829.74 13626.37 428.29 o -13 1 1 6105.14 5988.40 336.82 o -12 1 1 10396.16 10573.24 496.60 o -11 1 1 4308.25 3577.75 130.44 o -10 1 1 53391.21 54245.41 1272.98 o -9 1 1 11272.57 11466.17 244.65 o -8 1 1 9602.36 8896.10 196.39 o -7 1 1 36851.75 36839.00 1287.80 o -6 1 1 438.65 528.22 22.26 o -5 1 1 95813.03 96870.33 2134.25 o -4 1 1 27604.43 24991.41 563.71 o -3 1 1 3355.68 2880.86 81.87 o -2 1 1 9506.79 9268.03 268.73 o -1 1 1 756.68 1204.84 110.44 o 0 1 1 29119.28 25915.08 745.63 o 1 1 1 1833.01 1636.99 71.93 o 2 1 1 60.33 125.07 44.77 o 3 1 1 516.12 406.66 25.31 o 4 1 1 286.89 282.26 26.52 o 5 1 1 79735.35 83224.39 1841.85 o 6 1 1 3068.32 3574.28 94.92 o 7 1 1 1126.87 1184.96 80.17 o 8 1 1 21775.80 22867.84 520.97 o 9 1 1 249.36 264.65 24.57 o 10 1 1 1718.68 1601.64 92.72 o 11 1 1 6909.72 6507.48 339.78 o 12 1 1 3121.47 2756.57 122.60 o 13 1 1 190.02 262.82 30.67 o 14 1 1 6698.87 6767.30 161.45 o 15 1 1 2160.59 2067.24 70.99 o 16 1 1 6676.37 6743.36 179.83 o 17 1 1 813.63 953.43 53.92 o 18 1 1 8103.23 8176.46 302.94 o 19 1 1 1920.95 1979.09 89.11 o 20 1 1 45.29 114.09 42.87 o 21 1 1 6733.85 6874.97 242.62 o 22 1 1 0.28 -13.87 38.21 o -23 2 1 1072.76 1117.96 107.58 o -22 2 1 21935.70 22990.76 1080.18 o -21 2 1 1620.20 1834.40 104.62 o -20 2 1 904.87 794.31 73.12 o -19 2 1 6953.78 6997.97 361.44 o -18 2 1 1172.44 1416.42 91.48 o -17 2 1 162.83 169.23 41.81 o -16 2 1 5056.17 5104.17 145.60 o -15 2 1 273.85 239.80 31.41 o -14 2 1 8372.09 7801.40 326.60 o -13 2 1 4591.88 4150.39 254.85 o -12 2 1 404.44 518.20 32.19 o -11 2 1 10610.12 11312.80 288.03 o -10 2 1 7053.16 6887.83 155.62 o -9 2 1 951.87 843.84 52.53 o -8 2 1 2966.90 3296.24 80.10 o -7 2 1 3340.95 1953.67 64.62 o -6 2 1 27878.05 27382.12 609.23 o -5 2 1 195858.59 210306.19 4223.51 o -4 2 1 14911.20 15818.92 325.03 o -3 2 1 987.14 983.25 32.98 o -2 2 1 5274.96 5649.30 118.67 o -1 2 1 8791.31 8615.14 178.86 o 0 2 1 2501.45 1791.88 41.60 o 1 2 1 6740.59 7296.25 151.77 o 2 2 1 81319.59 82797.94 1826.60 o 3 2 1 51614.07 51169.73 1132.44 o 4 2 1 55364.89 53527.01 1081.42 o 5 2 1 192275.47 196342.31 3941.82 o 6 2 1 172.16 155.46 21.07 o 7 2 1 5400.85 5621.79 138.40 o 8 2 1 82290.67 87034.52 1924.50 o 9 2 1 460.14 541.02 32.71 o 10 2 1 40683.60 41297.75 846.23 o 11 2 1 1126.15 1010.84 44.36 o 12 2 1 34215.26 33951.86 957.93 o 13 2 1 39357.20 35929.28 1660.39 o 14 2 1 50916.26 47284.38 1899.29 o 15 2 1 3997.97 3512.44 260.88 o 16 2 1 590.83 669.82 55.12 o 17 2 1 19980.71 20576.43 485.66 o 18 2 1 5045.63 5150.73 149.51 o 19 2 1 20445.88 20974.74 521.77 o 20 2 1 6468.31 5985.29 217.76 o 21 2 1 1593.85 1750.38 274.10 o 22 2 1 3692.80 3964.55 205.50 o -22 3 1 3112.37 3382.74 210.49 o -21 3 1 221.18 403.33 67.16 o -20 3 1 4759.01 5098.48 202.52 o -19 3 1 36111.03 37700.10 1132.90 o -18 3 1 12229.35 11932.78 394.03 o -17 3 1 11616.02 11383.84 454.68 o -16 3 1 12885.78 12207.77 878.63 o -15 3 1 39441.04 40809.50 1551.81 o -14 3 1 85673.74 84774.89 2668.90 o -13 3 1 26258.25 25543.53 550.61 o -12 3 1 951.79 848.28 39.28 o -11 3 1 23014.20 22275.52 601.62 o -10 3 1 74955.13 76161.59 1745.24 o -9 3 1 438.26 525.73 26.43 o -8 3 1 34737.23 35410.76 721.53 o -7 3 1 16530.29 17338.22 358.77 o -6 3 1 35778.82 38983.48 791.10 o -5 3 1 676.02 1146.43 33.13 o -4 3 1 156218.39 166834.09 3351.25 o -3 3 1 665.87 702.76 23.96 o -2 3 1 1821.45 2612.01 60.54 o -1 3 1 140087.89 147347.05 2959.59 o 0 3 1 28542.27 27681.02 561.91 o 1 3 1 227057.95 230083.72 4617.17 o 2 3 1 3107.81 3272.32 74.24 o 3 3 1 9192.14 10463.68 217.86 o 4 3 1 17043.14 18004.22 369.66 o 5 3 1 6872.77 8260.21 176.02 o 6 3 1 15714.52 16398.46 340.71 o 7 3 1 14844.48 14244.30 298.64 o 8 3 1 1050.35 1254.00 69.72 o 9 3 1 20556.71 20465.98 656.74 o 10 3 1 731.57 822.66 56.04 o 11 3 1 29801.67 28585.47 635.10 o 12 3 1 11082.84 10333.97 379.32 o 13 3 1 264.57 289.74 38.44 o 14 3 1 2356.49 2165.03 130.65 o 15 3 1 15376.83 14574.98 522.65 o 16 3 1 1818.22 1688.71 76.42 o 17 3 1 70373.41 72662.41 2392.03 o 18 3 1 9468.08 10290.83 461.50 o 19 3 1 589.86 680.80 79.90 o 20 3 1 18248.87 19332.95 692.60 o 21 3 1 10.52 26.85 51.23 o -22 4 1 10531.62 11094.01 379.95 o -21 4 1 9804.41 10832.18 372.98 o -20 4 1 72.62 45.33 56.48 o -19 4 1 2014.66 1976.47 161.28 o -18 4 1 4101.21 3912.63 305.84 o -17 4 1 3998.43 3504.81 288.37 o -16 4 1 302.50 255.48 59.19 o -15 4 1 2509.59 2325.30 144.77 o -14 4 1 12467.51 12444.99 399.97 o -13 4 1 141.41 201.69 35.46 o -12 4 1 108.39 89.95 29.73 o -11 4 1 7412.61 7101.73 173.99 o -10 4 1 27719.50 28229.15 581.19 o -9 4 1 95.72 102.29 18.77 o -8 4 1 14114.19 13865.02 290.77 o -7 4 1 13526.90 13613.62 284.85 o -6 4 1 29748.73 30130.73 614.20 o -5 4 1 27910.60 27046.03 551.95 o -4 4 1 562.19 484.75 20.28 o -3 4 1 627.45 511.91 21.15 o -2 4 1 10899.53 10593.44 221.40 o -1 4 1 1153.97 923.63 30.22 o 0 4 1 120.83 218.94 14.48 o 1 4 1 9522.83 10718.73 223.98 o 2 4 1 374.16 367.48 18.02 o 3 4 1 3056.93 2521.06 61.84 o 4 4 1 6136.79 6560.56 142.62 o 5 4 1 98184.98 102670.18 2068.65 o 6 4 1 7093.30 6911.84 151.45 o 7 4 1 1859.68 1894.27 53.35 o 8 4 1 111695.24 117731.16 2372.31 o 9 4 1 1237.04 1161.67 42.56 o 10 4 1 5744.31 5538.92 174.51 o 11 4 1 50.45 104.62 37.34 o 12 4 1 19588.58 19384.94 507.44 o 13 4 1 9997.38 9509.18 279.97 o 14 4 1 1205.25 1088.63 61.40 o 15 4 1 39.36 113.76 34.68 o 16 4 1 3475.62 3169.90 169.82 o 17 4 1 7809.15 7553.51 273.03 o 18 4 1 5097.25 5516.43 216.94 o 19 4 1 4110.55 4325.43 204.85 o 20 4 1 8484.33 8866.25 601.88 o 21 4 1 107.48 171.42 59.81 o -21 5 1 22.92 12.13 62.16 o -20 5 1 370.15 524.20 81.52 o -19 5 1 448.17 620.02 82.46 o -18 5 1 1602.45 1453.19 107.25 o -17 5 1 8410.14 7761.10 741.56 o -16 5 1 10070.73 9473.94 538.70 o -15 5 1 2167.69 2143.69 118.02 o -14 5 1 67.54 80.70 47.47 o -13 5 1 14857.19 15129.22 1116.10 o -12 5 1 1475.07 1537.19 139.06 o -11 5 1 12454.05 12410.34 332.53 o -10 5 1 2884.35 2842.58 98.07 o -9 5 1 432.07 502.14 30.41 o -8 5 1 2263.34 2178.88 59.85 o -7 5 1 31451.27 33248.17 679.20 o -6 5 1 7052.26 6902.19 151.42 o -5 5 1 150.15 187.18 16.67 o -4 5 1 83.84 135.21 21.06 o -3 5 1 9735.63 8808.23 188.04 o -2 5 1 11833.52 12078.33 253.30 o -1 5 1 34643.96 36707.34 746.91 o 0 5 1 1710.16 1725.78 47.86 o 1 5 1 13845.25 15086.29 313.80 o 2 5 1 7384.22 7013.85 152.53 o 3 5 1 3769.45 3503.44 82.94 o 4 5 1 1519.74 1435.67 43.36 o 5 5 1 11574.06 11271.89 239.33 o 6 5 1 12134.63 11992.07 255.07 o 7 5 1 639.97 606.01 28.47 o 8 5 1 1194.21 1125.92 50.63 o 9 5 1 39530.56 39899.79 898.08 o 10 5 1 1985.59 1949.99 70.92 o 11 5 1 69.20 131.92 26.65 o 12 5 1 10358.29 10050.34 317.44 o 13 5 1 119.29 121.10 38.88 o 14 5 1 3713.30 3003.03 162.21 o 15 5 1 2427.84 2229.49 202.87 o 16 5 1 2530.98 2440.86 141.96 o 17 5 1 4447.65 3943.56 284.32 o 18 5 1 5714.09 6100.10 278.52 o 19 5 1 8854.26 9373.76 333.30 o 20 5 1 828.91 810.70 90.04 o -20 6 1 6835.09 6636.48 267.85 o -19 6 1 1895.91 1974.75 230.29 o -18 6 1 4842.55 4381.37 540.88 o -17 6 1 839.84 809.22 87.12 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