# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 356.04 _exptl_crystal_F_000 640.00 _reflns_d_resolution_high 0.7697 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.3412 _cell_length_b 10.8327 _cell_length_c 11.4178 _cell_angle_alpha 89.923 _cell_angle_beta 72.080 _cell_angle_gamma 65.273 _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 36082.92 28042.78 407.72 o 2 0 0 4760.25 4821.33 74.58 o 3 0 0 8025.48 7958.54 121.97 o 4 0 0 107.88 170.47 17.30 o 5 0 0 66.12 42.02 10.50 o 6 0 0 1391.98 1443.28 38.67 o 7 0 0 439.09 523.61 27.04 o 8 0 0 1321.29 1372.91 42.82 o 9 0 0 5088.94 5148.57 126.07 o 10 0 0 5112.29 5095.53 130.14 o 11 0 0 4471.04 4507.57 144.24 o -11 1 0 81.90 91.65 34.91 o -10 1 0 2156.76 2148.84 79.73 o -9 1 0 6037.97 6024.74 144.14 o -8 1 0 3139.33 3210.25 89.83 o -7 1 0 9216.86 9073.48 152.61 o -6 1 0 7632.12 7557.46 127.70 o -5 1 0 7730.41 7380.97 232.94 o -4 1 0 5432.68 5240.21 88.36 o -3 1 0 2939.64 2978.58 97.88 o -2 1 0 1755.39 1775.63 39.83 o -1 1 0 1793.90 1920.87 45.36 o 0 1 0 6969.23 6899.57 284.92 o 1 1 0 12470.94 12325.69 177.11 o 2 1 0 12146.05 12238.82 177.55 o 3 1 0 12903.49 12982.55 191.63 o 4 1 0 23750.84 23489.42 342.59 o 5 1 0 16093.63 16758.07 251.26 o 6 1 0 6022.91 6101.36 104.07 o 7 1 0 3634.59 3650.25 72.67 o 8 1 0 220.39 219.07 20.96 o 9 1 0 8.68 22.11 17.21 o 10 1 0 880.18 849.25 49.92 o 11 1 0 2009.22 2001.12 75.95 o -10 2 0 489.11 413.63 44.94 o -9 2 0 313.77 317.08 38.09 o -8 2 0 1052.18 1056.45 52.51 o -7 2 0 1258.33 1232.58 52.34 o -6 2 0 5414.33 5279.39 203.00 o -5 2 0 9159.68 8644.79 231.15 o -4 2 0 10121.43 9692.16 180.76 o -3 2 0 22780.35 21261.49 543.85 o -2 2 0 9783.08 9923.65 200.16 o -1 2 0 7413.52 7366.54 200.51 o 0 2 0 1714.06 1757.30 49.52 o 1 2 0 219.60 300.24 7.40 o 2 2 0 1797.67 1958.34 32.83 o 3 2 0 6159.05 6408.66 122.96 o 4 2 0 4048.38 4013.31 67.05 o 5 2 0 9053.46 9280.41 144.74 o 6 2 0 16655.18 16829.89 254.35 o 7 2 0 7272.03 7452.96 125.80 o 8 2 0 11444.05 11507.36 186.30 o 9 2 0 2731.11 2720.41 64.39 o 10 2 0 2141.55 2091.62 58.08 o 11 2 0 1410.30 1364.25 60.93 o 12 2 0 8.01 19.06 30.31 o -10 3 0 3946.10 4040.11 122.29 o -9 3 0 1827.61 1998.25 117.93 o -8 3 0 1401.93 1280.90 60.09 o -7 3 0 2093.69 2096.56 71.51 o -6 3 0 861.83 941.59 46.78 o -5 3 0 128.86 149.49 17.33 o -4 3 0 6479.91 6865.93 117.99 o -3 3 0 8033.95 8305.05 132.69 o -2 3 0 7354.85 7351.42 116.13 o -1 3 0 23720.98 23384.36 588.50 o 0 3 0 6679.90 6658.63 122.79 o 1 3 0 22427.52 21968.73 318.20 o 2 3 0 12676.13 13044.65 189.91 o 3 3 0 5953.71 6048.25 120.41 o 4 3 0 9685.39 10240.68 236.69 o 5 3 0 270.40 376.45 21.96 o 6 3 0 31.93 46.05 10.70 o 7 3 0 2590.58 2604.59 55.71 o 8 3 0 6343.02 6341.33 144.51 o 9 3 0 4388.40 4409.84 105.74 o 10 3 0 5650.60 5658.72 109.63 o 11 3 0 4836.82 4725.75 120.37 o 12 3 0 2943.68 2889.19 131.04 o -9 4 0 1915.58 1885.85 79.44 o -8 4 0 4870.43 4758.35 182.09 o -7 4 0 3626.57 3569.96 102.19 o -6 4 0 10778.30 10784.31 435.44 o -5 4 0 4615.23 4647.81 164.50 o -4 4 0 1922.19 1895.84 45.19 o -3 4 0 921.31 886.10 28.00 o -2 4 0 6.50 38.30 9.27 o -1 4 0 100.09 135.74 11.22 o 0 4 0 3407.27 3370.64 69.86 o 1 4 0 1443.39 1382.57 27.33 o 2 4 0 12936.58 12783.79 187.13 o 3 4 0 29566.75 29578.13 553.82 o 4 4 0 18356.84 19050.27 277.59 o 5 4 0 20071.24 20202.42 343.08 o 6 4 0 7314.29 7566.36 121.54 o 7 4 0 1393.25 1466.94 49.19 o 8 4 0 42.67 36.73 14.53 o 9 4 0 1001.93 977.79 36.24 o 10 4 0 764.16 744.63 42.32 o 11 4 0 2768.54 2712.96 69.69 o 12 4 0 2537.61 2440.73 82.03 o -8 5 0 4.08 -30.07 28.86 o -7 5 0 949.96 1001.93 58.83 o -6 5 0 2902.25 2962.97 90.03 o -5 5 0 5238.72 5175.83 124.52 o -4 5 0 8898.74 8693.20 180.51 o -3 5 0 6742.25 6528.28 118.26 o -2 5 0 13311.09 13024.58 201.29 o -1 5 0 12070.62 12521.83 191.79 o 0 5 0 1325.34 1269.54 32.65 o 1 5 0 3774.84 3766.88 63.86 o 2 5 0 26.20 41.75 5.77 o 3 5 0 306.88 293.68 19.31 o 4 5 0 2731.57 2690.33 46.56 o 5 5 0 10804.52 10979.88 238.64 o 6 5 0 7602.20 7743.28 123.37 o 7 5 0 18098.64 17774.50 291.43 o 8 5 0 14013.05 13991.65 218.31 o 9 5 0 7916.99 7998.00 233.07 o 10 5 0 809.56 890.94 40.07 o 11 5 0 518.39 682.16 50.57 o 12 5 0 206.56 232.58 37.63 o -7 6 0 1997.80 2021.14 178.45 o -6 6 0 1602.38 1534.28 76.88 o -5 6 0 21.09 24.94 51.52 o -4 6 0 157.52 185.14 27.98 o -3 6 0 3845.54 3918.62 180.26 o -2 6 0 6107.19 6233.02 114.63 o -1 6 0 9072.18 9118.56 146.27 o 0 6 0 12003.19 11874.21 183.14 o 1 6 0 7198.20 6933.16 117.89 o 2 6 0 18656.27 18932.06 278.07 o 3 6 0 2251.97 2233.87 40.90 o 4 6 0 414.97 338.90 40.14 o 5 6 0 956.68 966.81 30.25 o 6 6 0 1285.19 1287.72 30.52 o 7 6 0 2141.06 2188.74 46.67 o 8 6 0 1654.65 1725.78 42.90 o 9 6 0 2444.88 2342.41 73.45 o 10 6 0 5841.44 6013.56 187.22 o 11 6 0 6188.11 6064.84 152.02 o 12 6 0 4229.83 4101.70 120.62 o -7 7 0 7316.69 7011.56 196.98 o -6 7 0 1388.85 1469.98 69.84 o -5 7 0 1476.95 1545.27 65.99 o -4 7 0 3063.63 3076.92 91.21 o -3 7 0 1171.65 1185.91 50.84 o -2 7 0 490.60 477.27 33.59 o -1 7 0 98.64 104.07 14.89 o 0 7 0 488.46 515.51 57.94 o 1 7 0 4571.88 4483.74 79.03 o 2 7 0 11481.28 11583.88 217.99 o 3 7 0 10577.45 10811.72 164.98 o 4 7 0 13712.90 13529.54 260.56 o 5 7 0 6461.17 6539.55 137.95 o 6 7 0 3375.36 3456.59 84.96 o 7 7 0 1488.96 1483.88 50.32 o 8 7 0 25.43 49.76 19.69 o 9 7 0 187.51 233.33 28.14 o 10 7 0 804.83 829.48 48.93 o 11 7 0 2222.99 2175.76 79.22 o 12 7 0 2839.05 2524.10 90.76 o -6 8 0 3231.42 3252.04 174.72 o -5 8 0 5659.72 5629.19 144.68 o -4 8 0 4255.40 4282.24 116.16 o -3 8 0 6710.41 6442.15 148.63 o -2 8 0 7459.82 7539.67 163.02 o -1 8 0 3315.38 3246.45 83.64 o 0 8 0 2729.17 2678.84 57.65 o 1 8 0 1543.98 1567.94 39.11 o 2 8 0 98.29 126.18 13.10 o 3 8 0 931.18 939.02 73.82 o 4 8 0 3780.30 3915.69 96.98 o 5 8 0 5231.98 5114.49 115.40 o 6 8 0 2315.56 2321.00 65.89 o 7 8 0 4085.45 3810.56 95.17 o 8 8 0 10304.53 9582.51 200.92 o 9 8 0 4613.13 4259.06 109.42 o 10 8 0 3487.95 3420.65 99.24 o 11 8 0 454.08 439.36 72.97 o 12 8 0 31.18 66.78 32.25 o -5 9 0 293.57 268.21 42.75 o -4 9 0 91.91 86.77 31.69 o -3 9 0 606.87 625.59 46.08 o -2 9 0 3949.52 4025.87 106.21 o -1 9 0 6718.71 6873.81 313.04 o 0 9 0 5490.65 5556.84 102.78 o 1 9 0 11039.76 10551.48 310.92 o 2 9 0 3440.08 3574.30 94.74 o 3 9 0 3596.55 3606.79 93.57 o 4 9 0 1647.09 1641.82 56.38 o 5 9 0 36.03 24.41 17.68 o 6 9 0 527.76 529.88 43.76 o 7 9 0 768.47 754.29 66.97 o 8 9 0 3212.49 3092.50 88.56 o 9 9 0 6074.42 5753.10 138.41 o 10 9 0 7430.68 6922.71 162.94 o 11 9 0 4367.65 4323.81 121.44 o 12 9 0 4446.87 4219.33 124.56 o -4 10 0 1944.35 1823.93 77.29 o -3 10 0 1954.31 1972.58 100.13 o -2 10 0 393.34 431.00 40.07 o -1 10 0 32.09 54.52 42.16 o 0 10 0 1228.98 1165.86 84.52 o 1 10 0 3358.74 3286.09 162.54 o 2 10 0 3655.30 3886.31 103.69 o 3 10 0 4449.67 4707.76 117.04 o 4 10 0 7615.17 7683.72 169.09 o 5 10 0 6951.04 6859.30 153.91 o 6 10 0 5747.93 5496.24 129.66 o 7 10 0 3768.61 3500.14 93.89 o 8 10 0 706.84 682.14 41.63 o 9 10 0 258.43 239.55 31.01 o 10 10 0 582.99 500.47 41.97 o 11 10 0 1006.56 891.85 78.89 o 12 10 0 1331.47 1212.28 67.31 o -2 11 0 4233.26 4378.60 192.75 o -1 11 0 3014.94 3051.96 149.37 o 0 11 0 1697.63 1827.15 109.96 o 1 11 0 609.99 527.04 64.34 o 2 11 0 117.65 131.92 28.72 o 3 11 0 123.20 112.61 27.52 o 4 11 0 1940.21 1889.04 68.38 o 5 11 0 3220.74 3208.60 106.50 o 6 11 0 4927.13 4869.13 122.17 o 7 11 0 5695.34 5381.82 131.02 o 8 11 0 3088.23 2976.13 89.07 o 9 11 0 5664.10 5433.11 136.66 o 10 11 0 1083.52 925.64 104.93 o 11 11 0 307.12 276.07 38.74 o -1 12 0 2918.60 3073.22 158.37 o 0 12 0 3892.31 4066.83 176.79 o 1 12 0 3011.86 2844.89 137.98 o 2 12 0 3106.35 3287.62 143.65 o 3 12 0 1463.33 1520.96 65.50 o 4 12 0 1497.43 1528.10 64.83 o 5 12 0 190.22 241.84 33.60 o 6 12 0 495.22 485.29 41.02 o 7 12 0 500.42 544.43 64.47 o 8 12 0 1962.88 1857.17 114.84 o 9 12 0 4102.75 3817.33 214.57 o 10 12 0 2796.28 2720.99 92.17 o 1 13 0 955.70 904.50 90.78 o 2 13 0 3206.02 3040.95 143.71 o 3 13 0 9127.55 8647.83 280.26 o 4 13 0 5443.89 5698.10 187.30 o 5 13 0 2270.58 2310.11 84.32 o 6 13 0 2785.79 2716.32 102.21 o 7 13 0 716.02 701.47 50.36 o 8 13 0 129.01 171.80 56.32 o 9 13 0 85.46 50.75 29.40 o 5 14 0 1650.90 1742.57 77.80 o 6 14 0 2859.43 2906.91 99.49 o -6 -14 1 2499.42 2747.75 145.21 o -5 -14 1 3536.45 3552.12 110.68 o -9 -13 1 2031.90 2061.20 134.95 o -8 -13 1 233.99 182.57 58.30 o -7 -13 1 5.15 11.79 26.33 o -6 -13 1 140.68 167.11 32.95 o -5 -13 1 901.90 970.35 57.65 o -4 -13 1 1884.01 1861.14 74.64 o -3 -13 1 4101.75 4088.81 161.65 o -2 -13 1 2867.07 2825.87 134.04 o -1 -13 1 1819.69 1767.74 114.63 o -10 -12 1 2832.44 2660.03 148.77 o -9 -12 1 4755.43 4774.28 127.36 o -8 -12 1 4446.92 3893.13 166.83 o -7 -12 1 5631.87 5297.77 132.19 o -6 -12 1 2018.46 1980.43 72.00 o -5 -12 1 1385.13 1323.56 59.53 o -4 -12 1 133.03 162.84 30.85 o -3 -12 1 7.47 14.54 25.72 o -2 -12 1 28.20 46.52 38.70 o -1 -12 1 2347.38 2368.50 122.22 o 0 -12 1 1743.34 1628.13 106.93 o 1 -12 1 2964.55 2927.25 150.93 o -11 -11 1 642.14 610.86 85.26 o -10 -11 1 15.59 31.67 27.92 o -9 -11 1 171.95 196.57 31.57 o -8 -11 1 2296.77 2346.13 98.68 o -7 -11 1 2394.92 2166.95 117.25 o -6 -11 1 4769.64 4830.42 120.41 o -5 -11 1 5782.61 5734.60 137.06 o -4 -11 1 4731.88 4928.72 146.92 o -3 -11 1 5959.48 6211.29 147.95 o -2 -11 1 4123.19 4172.01 112.72 o -1 -11 1 1018.82 893.46 74.09 o 0 -11 1 58.16 114.91 44.99 o 1 -11 1 49.61 48.76 44.88 o 2 -11 1 676.79 773.77 89.98 o 3 -11 1 1671.70 2013.63 133.56 o -11 -10 1 4035.62 3964.38 116.25 o -10 -10 1 5509.16 5310.78 135.90 o -9 -10 1 2774.79 2612.22 82.68 o -8 -10 1 656.96 635.91 42.12 o -7 -10 1 30.21 20.73 36.00 o -6 -10 1 174.70 173.52 24.74 o -5 -10 1 672.53 672.13 41.04 o -4 -10 1 5621.15 5705.06 133.38 o -3 -10 1 1986.14 1991.09 66.93 o -2 -10 1 2436.35 2600.07 90.44 o -1 -10 1 9498.65 9796.21 335.23 o 0 -10 1 4509.52 4517.29 171.84 o 1 -10 1 4055.25 3783.83 160.22 o 2 -10 1 599.42 623.40 49.91 o 3 -10 1 115.12 179.27 67.54 o 4 -10 1 0.54 -2.88 31.79 o -12 -9 1 459.77 464.38 48.03 o -11 -9 1 3279.82 3446.40 105.58 o -10 -9 1 5566.00 5298.21 134.04 o -9 -9 1 6042.70 5844.17 140.05 o -8 -9 1 7637.28 7496.10 165.68 o -7 -9 1 8241.65 7851.97 285.21 o -6 -9 1 12459.71 12042.30 241.18 o -5 -9 1 2262.38 2190.48 65.28 o -4 -9 1 367.18 335.45 28.23 o -3 -9 1 16.25 12.53 17.40 o -2 -9 1 2073.85 2291.27 70.43 o -1 -9 1 2254.60 2314.84 72.22 o 0 -9 1 6896.45 6712.38 141.15 o 1 -9 1 3986.89 4159.64 101.68 o 2 -9 1 1532.40 1589.32 117.90 o 3 -9 1 3610.05 3804.37 104.96 o 4 -9 1 2733.02 2860.77 120.54 o 5 -9 1 965.66 988.14 60.33 o -12 -8 1 740.26 681.43 54.26 o -11 -8 1 312.72 298.39 39.26 o -10 -8 1 254.84 226.70 32.75 o -9 -8 1 1076.65 1053.92 56.96 o -8 -8 1 769.07 728.40 40.24 o -7 -8 1 7414.54 7464.12 160.26 o -6 -8 1 12826.45 11957.77 358.15 o -5 -8 1 11054.86 10745.97 214.35 o -4 -8 1 8775.13 9117.16 185.97 o -3 -8 1 5859.18 5867.39 129.16 o -2 -8 1 6447.81 6581.24 109.27 o -1 -8 1 737.13 793.18 27.41 o 0 -8 1 7.77 30.19 21.36 o 1 -8 1 8.48 16.50 13.82 o 2 -8 1 406.77 427.06 54.42 o 3 -8 1 791.60 836.11 47.29 o 4 -8 1 4293.16 4361.21 115.86 o 5 -8 1 5561.33 5617.20 143.24 o 6 -8 1 3516.06 3541.09 111.76 o -12 -7 1 4321.01 4141.26 219.79 o -11 -7 1 5580.16 5672.35 145.41 o -10 -7 1 4091.91 3952.75 109.08 o -9 -7 1 3378.23 3242.29 90.64 o -8 -7 1 1336.87 1400.75 52.62 o -7 -7 1 374.47 449.93 30.55 o -6 -7 1 83.65 108.60 30.37 o -5 -7 1 2923.66 2841.15 90.69 o -4 -7 1 3342.15 3656.28 115.25 o -3 -7 1 10844.41 11158.96 170.41 o -2 -7 1 14572.02 14763.78 222.21 o -1 -7 1 8164.98 8360.28 133.70 o 0 -7 1 13033.65 13409.23 207.25 o 1 -7 1 3892.56 3864.52 74.02 o 2 -7 1 3969.89 3994.63 99.78 o 3 -7 1 816.14 882.43 53.87 o 4 -7 1 241.69 262.71 32.60 o 5 -7 1 25.36 41.65 31.70 o 6 -7 1 1006.75 908.60 56.39 o 7 -7 1 2266.39 2341.23 89.25 o -12 -6 1 1351.47 1451.77 70.65 o -11 -6 1 1654.32 1734.70 72.23 o -10 -6 1 8325.96 8006.02 182.02 o -9 -6 1 5486.23 5569.52 132.92 o -8 -6 1 2745.05 2899.38 61.24 o -7 -6 1 13630.86 13647.21 210.73 o -6 -6 1 6428.19 6429.35 105.97 o -5 -6 1 7141.45 7257.45 115.04 o -4 -6 1 3653.60 4133.82 89.11 o -3 -6 1 362.52 427.74 15.39 o -2 -6 1 386.99 352.18 14.55 o -1 -6 1 6011.52 5922.23 96.86 o 0 -6 1 2824.11 2764.54 53.74 o 1 -6 1 8473.42 8023.36 373.69 o 2 -6 1 7677.04 7729.65 129.18 o 3 -6 1 6024.39 6445.54 113.56 o 4 -6 1 6694.53 6719.04 149.03 o 5 -6 1 3347.05 3409.59 96.13 o 6 -6 1 1578.81 1509.42 64.74 o 7 -6 1 17.15 1.96 28.07 o 8 -6 1 201.74 180.32 39.38 o -12 -5 1 2346.10 2199.19 118.12 o -11 -5 1 589.82 618.06 47.90 o -10 -5 1 147.61 157.57 22.57 o -9 -5 1 344.27 337.50 32.73 o -8 -5 1 4493.82 4212.72 317.50 o -7 -5 1 3183.34 3059.89 61.67 o -6 -5 1 9618.20 9689.82 152.08 o -5 -5 1 16883.75 16939.11 251.28 o -4 -5 1 6859.65 6763.22 131.31 o -3 -5 1 9205.90 9219.48 177.39 o -2 -5 1 11782.11 12480.76 185.15 o -1 -5 1 6639.32 6994.18 109.40 o 0 -5 1 626.51 655.03 20.82 o 1 -5 1 3599.53 3790.94 82.62 o 2 -5 1 2779.73 2902.59 57.89 o 3 -5 1 5447.65 5427.73 123.09 o 4 -5 1 7606.64 7824.87 133.54 o 5 -5 1 5996.37 5896.41 135.95 o 6 -5 1 4187.93 4115.98 109.44 o 7 -5 1 2120.82 2234.65 79.44 o 8 -5 1 3689.55 3812.14 113.16 o -12 -4 1 4633.03 4551.36 121.31 o -11 -4 1 4347.51 4216.38 92.80 o -10 -4 1 4484.38 4450.71 92.41 o -9 -4 1 1967.43 2007.51 53.73 o -8 -4 1 2862.15 2901.31 63.85 o -7 -4 1 607.22 684.97 27.28 o -6 -4 1 86.74 92.36 20.82 o -5 -4 1 1096.95 1205.29 29.51 o -4 -4 1 11409.36 12120.99 180.87 o -3 -4 1 14192.18 14920.20 371.10 o -2 -4 1 26283.04 25782.28 376.33 o -1 -4 1 24680.47 24494.30 540.60 o 0 -4 1 10389.83 10003.14 151.35 o 1 -4 1 23873.24 23923.14 419.30 o 2 -4 1 3699.76 3821.04 98.43 o 3 -4 1 470.56 462.18 21.59 o 4 -4 1 41.02 85.62 14.69 o 5 -4 1 1595.72 1594.02 44.43 o 6 -4 1 2989.72 2900.58 123.07 o 7 -4 1 4424.07 4319.50 208.00 o 8 -4 1 2296.81 2304.59 99.60 o 9 -4 1 3896.44 3920.75 120.27 o 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