# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' rhidaC4 in P 21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 210.13 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8876 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 9.0820 _cell_length_b 7.7200 _cell_length_c 7.9960 _cell_angle_alpha 90.000 _cell_angle_beta 102.907 _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 16158.76 18065.63 790.34 o 3 0 0 29394.72 36381.40 1536.90 o 4 0 0 32355.37 40864.18 1867.89 o 5 0 0 11124.03 12263.18 383.22 o 6 0 0 5016.89 5365.73 189.70 o 7 0 0 6990.71 7676.98 279.36 o 8 0 0 5673.39 6348.53 343.61 o 9 0 0 1471.68 1904.81 280.50 o 1 1 0 0.03 25.79 9.40 o 2 1 0 244.20 370.88 13.75 o 3 1 0 3510.87 3394.40 90.66 o 4 1 0 748.88 820.85 23.91 o 5 1 0 329.82 331.85 30.43 o 6 1 0 993.83 996.81 41.31 o 7 1 0 852.54 958.84 48.02 o 8 1 0 84.16 120.85 59.95 o 9 1 0 118.06 318.87 134.28 o 0 2 0 30265.45 35069.52 2589.55 o 1 2 0 5207.04 4879.78 141.17 o 2 2 0 1772.01 1746.12 46.24 o 3 2 0 8715.53 8719.74 281.91 o 4 2 0 14266.00 14610.22 415.66 o 5 2 0 6906.24 7006.34 164.86 o 6 2 0 4566.64 4428.28 136.79 o 7 2 0 6981.91 6728.04 226.08 o 8 2 0 6602.79 7234.78 380.77 o 9 2 0 2945.69 2847.16 219.87 o 1 3 0 1871.31 1650.94 54.02 o 2 3 0 703.51 712.64 25.56 o 3 3 0 704.59 806.00 33.89 o 4 3 0 1205.63 1228.82 34.70 o 5 3 0 1767.13 1727.31 49.03 o 6 3 0 43.22 135.38 46.16 o 7 3 0 8.26 -33.35 56.35 o 8 3 0 640.61 514.93 114.59 o 0 4 0 22601.35 22792.04 698.95 o 1 4 0 20462.84 20607.54 548.70 o 2 4 0 12238.69 11585.35 216.49 o 3 4 0 13335.70 12663.85 285.31 o 4 4 0 11832.09 12208.07 391.53 o 5 4 0 7906.47 8230.88 215.51 o 6 4 0 4813.57 4889.85 159.98 o 7 4 0 3711.71 3660.79 113.27 o 8 4 0 2789.19 2523.35 253.54 o 1 5 0 517.02 515.02 27.24 o 2 5 0 124.73 110.40 26.38 o 3 5 0 2347.98 2194.90 54.45 o 4 5 0 107.79 115.23 38.74 o 5 5 0 0.85 24.69 48.44 o 6 5 0 859.04 699.50 58.98 o 7 5 0 886.83 1023.73 202.59 o 8 5 0 4.41 -22.50 442.49 o 0 6 0 2015.49 1982.13 64.47 o 1 6 0 4541.11 4488.08 96.78 o 2 6 0 3880.12 3848.91 101.37 o 3 6 0 3000.86 2985.40 61.26 o 4 6 0 2498.01 2557.36 112.14 o 5 6 0 3838.02 3698.56 186.52 o 6 6 0 3163.21 3472.12 319.78 o 1 7 0 328.74 404.25 68.86 o 2 7 0 1.63 119.58 67.29 o 3 7 0 69.85 122.08 67.03 o 4 7 0 32.44 488.35 121.49 o 5 7 0 265.34 280.87 446.46 o 1 8 0 4302.18 4183.89 593.11 o 2 8 0 4822.18 4769.73 484.74 o -9 1 1 1623.48 1727.73 82.25 o -8 1 1 8243.08 8696.77 358.34 o -7 1 1 11185.34 11509.82 425.13 o -6 1 1 4019.28 4093.92 129.09 o -5 1 1 8412.01 8847.10 218.20 o -4 1 1 23125.60 25574.75 666.50 o -3 1 1 21812.83 23764.60 667.98 o -2 1 1 11920.38 13202.97 465.07 o -1 1 1 23630.07 26432.61 862.87 o 0 1 1 18763.24 20573.12 278.48 o 1 1 1 25015.86 24892.83 842.81 o 2 1 1 7698.82 7319.17 127.75 o 3 1 1 24799.75 25335.59 475.38 o 4 1 1 14076.86 14158.93 274.82 o 5 1 1 3612.70 3625.44 94.72 o 6 1 1 5821.45 5889.63 137.76 o 7 1 1 9665.85 10251.03 347.35 o 8 1 1 3804.86 4175.61 176.14 o 9 1 1 1209.88 1053.91 171.03 o -9 2 1 63.68 117.24 197.32 o -8 2 1 0.17 -6.55 71.58 o -7 2 1 152.17 181.64 53.18 o -6 2 1 265.71 249.45 42.44 o -5 2 1 396.14 472.53 36.05 o -4 2 1 96.71 126.80 23.52 o -3 2 1 184.00 242.93 18.92 o -2 2 1 47.96 28.40 17.26 o -1 2 1 2832.61 2551.18 69.81 o 0 2 1 65.62 115.91 17.71 o 1 2 1 149.77 159.22 11.80 o 2 2 1 1304.88 1333.23 30.02 o 3 2 1 28.13 86.28 17.68 o 4 2 1 43.82 77.50 23.40 o 5 2 1 75.31 106.52 35.26 o 6 2 1 263.24 272.68 46.60 o 7 2 1 17.03 78.13 48.47 o 8 2 1 152.03 320.50 74.48 o 9 2 1 21.98 360.23 988.32 o -9 3 1 1667.12 1310.67 568.31 o -8 3 1 4339.51 4008.27 284.41 o -7 3 1 6333.65 6179.21 181.11 o -6 3 1 3624.22 3497.07 93.15 o -5 3 1 5028.88 5108.07 128.09 o -4 3 1 11814.80 12351.38 300.45 o -3 3 1 11977.67 12077.93 250.63 o -2 3 1 10984.12 10571.27 242.20 o -1 3 1 12180.14 11786.80 321.19 o 0 3 1 17447.61 16812.23 432.69 o 1 3 1 14237.24 13086.46 360.16 o 2 3 1 13047.43 12857.09 411.21 o 3 3 1 16865.32 16570.82 463.68 o 4 3 1 11306.13 11263.77 301.54 o 5 3 1 6007.65 5843.78 158.80 o 6 3 1 6329.70 6405.11 231.87 o 7 3 1 6964.84 6735.54 358.84 o 8 3 1 3353.84 3176.91 509.04 o -9 4 1 246.55 -23.10 642.51 o -8 4 1 39.83 381.55 282.01 o -7 4 1 244.35 229.16 60.45 o -6 4 1 430.66 431.35 51.19 o -5 4 1 269.86 287.52 38.48 o -4 4 1 2.49 35.35 31.20 o -3 4 1 1376.21 1278.51 28.62 o -2 4 1 615.49 651.09 21.69 o -1 4 1 466.29 493.22 22.07 o 0 4 1 816.76 790.81 21.16 o 1 4 1 1253.91 1156.76 35.18 o 2 4 1 299.86 279.82 24.85 o 3 4 1 21.26 53.69 27.47 o 4 4 1 168.20 137.39 39.86 o 5 4 1 75.02 59.50 45.56 o 6 4 1 804.48 751.47 60.29 o 7 4 1 185.13 262.01 88.02 o 8 4 1 60.60 -6.71 623.26 o -8 5 1 2816.94 1575.52 1641.43 o -7 5 1 4634.07 3779.50 775.89 o -6 5 1 6142.40 6023.84 220.86 o -5 5 1 5713.95 5927.33 164.45 o -4 5 1 6930.99 7021.62 151.73 o -3 5 1 8917.11 8622.10 191.87 o -2 5 1 10724.37 10420.98 210.69 o -1 5 1 6295.65 6429.47 132.96 o 0 5 1 7201.29 7121.06 112.30 o 1 5 1 6074.94 5828.29 102.74 o 2 5 1 7979.62 7885.16 183.53 o 3 5 1 4237.24 4153.02 76.00 o 4 5 1 3276.09 3373.24 85.67 o 5 5 1 3404.03 3295.58 129.33 o 6 5 1 3208.35 2968.44 87.93 o 7 5 1 2140.75 2070.91 239.23 o -7 6 1 314.93 464.35 357.40 o -6 6 1 202.03 357.17 366.02 o -5 6 1 135.32 63.70 56.02 o -4 6 1 165.43 73.53 44.78 o -3 6 1 118.03 175.82 44.47 o -2 6 1 45.58 39.10 39.81 o -1 6 1 928.84 850.79 36.12 o 0 6 1 39.51 75.14 35.99 o 1 6 1 1.38 56.34 41.44 o 2 6 1 502.71 564.72 49.85 o 3 6 1 257.08 243.89 46.09 o 4 6 1 52.05 85.57 120.27 o 5 6 1 3.41 -45.39 115.83 o 6 6 1 221.80 94.97 1420.73 o -5 7 1 1737.57 1744.50 565.64 o -4 7 1 1294.34 1313.52 137.06 o -3 7 1 2889.55 2949.33 137.08 o -2 7 1 5260.99 5357.67 245.33 o -1 7 1 2971.58 3109.82 132.61 o 0 7 1 3183.19 3354.48 136.42 o 1 7 1 4679.39 4689.13 203.19 o 2 7 1 7359.35 7825.39 297.80 o 3 7 1 3123.20 3170.98 155.55 o 4 7 1 2879.66 2916.84 876.95 o -4 8 1 7.18 87.10 736.41 o -3 8 1 270.77 48.25 521.32 o -2 8 1 169.67 -10.75 499.73 o -1 8 1 113.95 132.55 139.62 o 0 8 1 112.76 204.11 128.39 o -10 0 2 2186.06 1846.45 551.74 o -9 0 2 4554.13 4561.34 316.17 o -8 0 2 7125.73 6806.68 589.31 o -7 0 2 6137.52 6107.50 308.68 o -6 0 2 4010.11 3753.03 185.41 o -5 0 2 7761.28 7697.20 420.72 o -4 0 2 19292.80 21458.92 948.85 o -3 0 2 1987.90 2008.78 42.50 o -2 0 2 1100.41 1283.16 40.51 o -1 0 2 18128.57 17848.61 740.78 o 0 0 2 24892.83 24983.59 754.84 o 1 0 2 506.85 554.23 20.81 o 2 0 2 5626.71 5446.76 84.55 o 3 0 2 13351.91 12986.31 134.09 o 4 0 2 14790.40 14767.92 450.41 o 5 0 2 4298.88 4422.01 185.25 o 6 0 2 5000.69 4893.44 222.51 o 7 0 2 9190.53 10367.02 459.78 o 8 0 2 4816.99 3419.28 1516.83 o -10 1 2 30.74 -121.37 518.06 o -9 1 2 300.23 195.24 171.13 o -8 1 2 396.08 358.07 63.81 o -7 1 2 75.07 -8.82 51.23 o -6 1 2 910.17 863.62 42.44 o -5 1 2 972.66 891.13 32.97 o -4 1 2 367.74 414.21 28.90 o -3 1 2 10.69 -5.50 16.26 o -2 1 2 471.91 505.06 16.01 o -1 1 2 69.22 122.85 14.19 o 0 1 2 445.51 489.67 13.87 o 1 1 2 2190.03 1924.85 37.35 o 2 1 2 279.16 239.75 14.68 o 3 1 2 250.54 301.30 17.34 o 4 1 2 1873.87 1779.12 41.19 o 5 1 2 632.16 609.79 36.38 o 6 1 2 133.35 144.78 47.02 o 7 1 2 155.81 125.56 68.13 o 8 1 2 213.17 249.92 127.22 o -9 2 2 2761.89 2526.00 236.26 o -8 2 2 5403.56 5510.17 303.60 o -7 2 2 6043.33 6192.84 168.65 o -6 2 2 6847.90 7208.70 189.85 o -5 2 2 14043.91 14925.52 369.32 o -4 2 2 26748.81 29204.71 679.63 o -3 2 2 16555.74 16502.93 421.18 o -2 2 2 15815.42 16217.74 415.72 o -1 2 2 43384.99 47620.19 1323.67 o 0 2 2 44155.30 45166.23 1370.99 o 1 2 2 13638.19 12202.74 325.93 o 2 2 2 14628.11 13748.64 300.74 o 3 2 2 19081.88 18600.99 279.23 o 4 2 2 15032.70 14517.08 258.22 o 5 2 2 4428.01 4289.98 90.38 o 6 2 2 3803.91 3773.80 103.41 o 7 2 2 5083.11 5248.67 208.31 o 8 2 2 2386.65 2550.03 343.35 o -9 3 2 32.97 131.89 175.87 o -8 3 2 129.38 149.91 89.99 o -7 3 2 2230.51 1935.61 207.23 o -6 3 2 161.09 197.74 43.10 o -5 3 2 43.75 0.85 48.68 o -4 3 2 921.82 972.77 31.74 o -3 3 2 2101.72 2062.96 41.00 o -2 3 2 199.96 210.85 22.15 o -1 3 2 543.28 533.85 21.73 o 0 3 2 33.34 66.27 19.23 o 1 3 2 211.82 184.93 21.20 o 2 3 2 2209.53 2231.94 73.88 o 3 3 2 2705.49 2753.75 76.34 o 4 3 2 24.64 68.00 30.27 o 5 3 2 398.82 408.55 41.25 o 6 3 2 1182.76 1115.24 63.07 o 7 3 2 344.58 298.36 55.47 o 8 3 2 1.55 -165.42 165.42 o -8 4 2 3609.50 2153.90 806.82 o -7 4 2 3606.07 3752.16 169.86 o -6 4 2 4245.91 4179.53 124.13 o -5 4 2 5243.96 5175.06 91.74 o -4 4 2 5262.99 5381.56 85.92 o -3 4 2 4381.68 4380.15 68.82 o -2 4 2 3516.86 3661.71 94.67 o -1 4 2 7370.45 6892.87 195.11 o 0 4 2 5736.22 5593.40 156.13 o 1 4 2 4915.52 5180.57 144.56 o 2 4 2 3794.10 3752.48 108.30 o 3 4 2 6476.84 6580.60 157.64 o 4 4 2 5982.44 5831.28 139.59 o 5 4 2 4216.61 4285.37 75.02 o 6 4 2 3827.74 4221.35 120.25 o 7 4 2 3774.48 2495.18 1028.98 o -7 5 2 135.23 35.43 123.66 o -6 5 2 222.12 218.08 63.48 o -5 5 2 747.42 748.11 55.15 o -4 5 2 1.76 19.25 39.84 o -3 5 2 236.11 203.09 33.29 o -2 5 2 318.74 335.53 35.74 o -1 5 2 365.82 439.88 33.08 o 0 5 2 400.73 518.04 31.50 o 1 5 2 1179.68 1188.55 47.56 o 2 5 2 85.23 105.72 34.45 o 3 5 2 38.42 23.68 39.20 o 4 5 2 1214.78 1254.54 50.57 o 5 5 2 234.97 372.32 95.13 o 6 5 2 35.70 444.26 285.13 o 7 5 2 13.83 535.77 713.10 o -7 6 2 2457.38 2889.38 833.25 o -6 6 2 4599.69 4729.94 271.88 o -5 6 2 5143.37 4799.94 465.41 o -4 6 2 4199.65 4253.89 138.82 o -3 6 2 7317.85 6821.45 155.96 o -2 6 2 8876.84 8732.27 280.26 o -1 6 2 7900.93 7498.79 120.85 o 0 6 2 6120.07 6082.50 180.39 o 1 6 2 9449.61 9604.70 250.41 o 2 6 2 5842.02 6161.62 126.79 o 3 6 2 5011.13 5432.52 122.03 o 4 6 2 3654.29 3573.96 191.61 o 5 6 2 3956.12 3318.33 304.46 o -4 7 2 315.10 281.31 140.91 o -3 7 2 291.48 357.95 129.45 o -2 7 2 0.29 -7.25 62.04 o -1 7 2 116.02 177.30 55.99 o 0 7 2 41.01 66.92 54.06 o 1 7 2 48.98 -7.21 112.54 o 2 7 2 410.13 505.17 101.12 o 3 7 2 327.36 221.10 124.66 o -2 8 2 2742.95 3144.57 778.37 o -1 8 2 1198.90 1284.40 303.20 o 0 8 2 900.00 676.59 115.51 o 1 8 2 2639.69 2011.19 567.63 o -10 1 3 1062.90 757.89 552.52 o -9 1 3 2652.22 1998.24 177.96 o -8 1 3 9507.23 8542.17 556.41 o -7 1 3 5178.75 4900.45 193.66 o -6 1 3 3220.63 3298.29 95.13 o -5 1 3 10695.32 10746.71 283.04 o -4 1 3 15196.93 15167.42 317.45 o -3 1 3 14581.13 14934.17 366.21 o -2 1 3 7056.67 6932.03 144.46 o -1 1 3 19419.91 18226.03 460.34 o 0 1 3 19676.01 18202.67 316.26 o 1 1 3 10601.99 9580.80 180.31 o 2 1 3 9643.83 8883.77 129.40 o 3 1 3 18385.06 17490.04 250.23 o 4 1 3 6353.93 5974.59 109.61 o 5 1 3 3918.62 3858.39 90.49 o 6 1 3 6209.87 6490.22 175.07 o 7 1 3 5539.58 5113.54 103.89 o 8 1 3 1875.50 970.49 741.86 o -9 2 3 114.36 726.88 531.28 o -8 2 3 17.48 -30.01 54.87 o -7 2 3 194.73 172.47 58.13 o -6 2 3 137.40 188.50 44.22 o -5 2 3 453.06 474.19 32.06 o -4 2 3 496.64 483.08 26.77 o -3 2 3 621.35 630.87 35.39 o -2 2 3 8.56 53.21 18.96 o -1 2 3 26.30 43.61 17.12 o 0 2 3 713.55 764.55 38.78 o 1 2 3 6.58 55.81 16.20 o 2 2 3 97.04 115.25 18.99 o 3 2 3 1.15 4.60 25.40 o 4 2 3 50.50 140.11 30.71 o 5 2 3 2.73 78.84 37.74 o 6 2 3 458.71 483.99 62.87 o 7 2 3 1.13 -67.44 151.02 o -8 3 3 6640.02 6768.69 535.82 o -7 3 3 5981.20 5980.00 247.65 o -6 3 3 4592.80 4659.23 115.64 o -5 3 3 8370.18 8030.85 228.29 o -4 3 3 12392.29 12671.46 240.57 o -3 3 3 9996.12 10658.35 299.03 o -2 3 3 8060.61 8178.87 195.24 o -1 3 3 10185.35 9861.00 197.35 o 0 3 3 11166.34 10633.04 141.14 o 1 3 3 6866.39 6671.90 211.63 o 2 3 3 6773.39 6530.87 164.82 o 3 3 3 7817.15 7450.78 161.93 o 4 3 3 4426.48 4356.42 88.19 o 5 3 3 3151.00 3254.05 85.77 o 6 3 3 3888.47 3349.24 472.66 o 7 3 3 3458.76 3493.20 223.20 o -8 4 3 43.58 1477.30 823.89 o -7 4 3 326.29 293.38 84.73 o -6 4 3 29.99 21.77 51.94 o -5 4 3 1084.25 1032.43 50.38 o -4 4 3 35.54 61.32 36.14 o -3 4 3 174.89 166.67 30.51 o -2 4 3 622.53 744.27 30.96 o -1 4 3 757.77 809.35 34.92 o 0 4 3 158.24 211.53 28.69 o 1 4 3 17.55 81.74 27.51 o 2 4 3 479.54 531.91 39.49 o 3 4 3 5.16 -1.90 37.05 o 4 4 3 203.54 169.31 46.37 o 5 4 3 6.97 -59.75 63.70 o 6 4 3 341.20 296.93 80.65 o 7 4 3 83.90 261.40 846.17 o -7 5 3 2992.52 2744.14 649.08 o -6 5 3 2877.91 2693.28 96.97 o -5 5 3 2947.01 3128.59 96.60 o -4 5 3 4899.06 4900.57 158.05 o -3 5 3 6133.44 6124.15 205.27 o -2 5 3 6896.61 6732.43 225.57 o -1 5 3 5615.02 5793.69 221.83 o 0 5 3 7819.92 7797.57 274.20 o 1 5 3 7844.91 8006.95 330.25 o 2 5 3 8223.21 8181.19 322.61 o 3 5 3 4625.82 4729.93 158.13 o 4 5 3 5207.72 5181.53 192.41 o 5 5 3 4292.70 4244.99 169.13 o -7 6 3 429.07 119.45 556.09 o -6 6 3 116.84 40.33 191.55 o -5 6 3 30.49 13.21 106.02 o -4 6 3 277.63 204.43 67.27 o -3 6 3 928.64 992.36 77.29 o -2 6 3 27.85 61.99 53.74 o -1 6 3 8.47 -36.90 36.90 o 0 6 3 444.07 436.28 42.26 o 1 6 3 72.90 96.91 46.30 o 2 6 3 53.30 134.85 61.54 o 3 6 3 11.13 23.80 64.61 o 4 6 3 44.32 236.85 161.12 o -4 7 3 2716.15 2729.59 151.72 o -3 7 3 3931.36 3526.12 574.43 o -2 7 3 4067.68 3812.09 405.08 o -1 7 3 1725.05 1731.53 80.72 o 0 7 3 2026.00 2029.03 102.88 o 1 7 3 3007.94 2470.73 411.81 o 2 7 3 2514.81 2296.96 409.95 o 3 7 3 587.48 213.06 423.02 o -2 8 3 82.17 229.31 328.41 o -1 8 3 106.34 179.78 322.62 o 0 8 3 65.59 464.12 132.61 o 1 8 3 30.12 -194.06 665.73 o -9 0 4 3632.83 2681.41 357.31 o -8 0 4 5766.47 4721.83 668.48 o -7 0 4 6208.26 5876.83 303.53 o -6 0 4 6470.70 6537.13 278.01 o -5 0 4 18545.87 19631.96 717.41 o -4 0 4 21738.77 23117.88 635.31 o -3 0 4 7965.66 7695.25 287.99 o -2 0 4 21862.96 21450.07 699.09 o -1 0 4 30355.50 31155.19 960.86 o 0 0 4 19907.37 18562.43 669.08 o 1 0 4 7225.02 6952.87 143.17 o 2 0 4 12057.71 11723.71 284.29 o 3 0 4 13190.17 12669.30 415.98 o 4 0 4 6735.33 6459.99 164.92 o 5 0 4 1441.26 1303.43 83.85 o 6 0 4 3639.03 3411.65 154.01 o -9 1 4 127.13 180.52 177.16 o -8 1 4 457.72 326.99 85.74 o -7 1 4 698.97 669.14 53.28 o -6 1 4 110.31 118.06 43.82 o -5 1 4 357.94 351.91 36.63 o -4 1 4 227.64 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