# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' FARBLOS3 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 387.28 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8416 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' _cell_length_a 9.8579 _cell_length_b 10.0269 _cell_length_c 9.7870 _cell_angle_alpha 90.000 _cell_angle_beta 115.923 _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 69559.39 81649.25 634.58 o 4 0 0 1531.26 1872.77 96.43 o 6 0 0 34413.87 36212.60 638.94 o 8 0 0 22084.69 22865.14 513.31 o 10 0 0 722.56 433.12 254.63 o 1 1 0 11010.55 12315.39 121.67 o 3 1 0 3693.29 3769.49 121.97 o 5 1 0 1656.75 1663.98 130.98 o 7 1 0 2710.32 2653.18 181.17 o 9 1 0 560.56 456.88 209.98 o 0 2 0 41710.64 38632.14 299.27 o 4 2 0 9845.38 9581.33 226.31 o 6 2 0 2110.52 2360.63 169.19 o 8 2 0 3143.35 3368.74 217.90 o 10 2 0 142.94 -191.46 245.72 o 1 3 0 8278.42 8723.41 136.32 o 3 3 0 13526.19 14590.39 273.34 o 5 3 0 2986.19 3032.15 158.60 o 7 3 0 2009.31 1959.19 195.92 o 9 3 0 43.81 -225.62 225.62 o 0 4 0 5229.71 5033.91 116.62 o 2 4 0 26446.00 26465.44 364.32 o 4 4 0 35389.55 34879.18 590.13 o 6 4 0 4827.79 4620.19 197.50 o 8 4 0 655.66 378.97 202.06 o 1 5 0 5443.58 4884.72 107.61 o 3 5 0 61814.82 60972.09 699.43 o 5 5 0 21428.83 23916.31 438.57 o 9 5 0 1059.07 1043.35 237.20 o 0 6 0 58.80 101.28 60.29 o 2 6 0 364.50 419.86 71.38 o 4 6 0 306.21 368.28 105.24 o 6 6 0 10.18 -86.72 150.08 o 8 6 0 6.72 -168.30 203.74 o 1 7 0 3672.22 3466.85 109.89 o 3 7 0 4731.60 4815.91 154.04 o 5 7 0 1069.28 1349.46 141.07 o 7 7 0 1266.61 1522.51 190.67 o 0 8 0 781.50 726.46 83.46 o 2 8 0 374.31 501.13 86.43 o 4 8 0 1977.88 1771.29 139.29 o 6 8 0 3.06 -159.88 159.88 o 1 9 0 15853.42 14458.03 258.88 o 3 9 0 1880.47 1970.78 119.79 o 5 9 0 2002.85 2215.40 168.89 o 0 10 0 4888.41 4942.73 169.68 o 2 10 0 538.80 577.76 103.26 o 4 10 0 41.08 30.49 132.76 o 1 11 0 575.51 679.93 105.43 o 3 11 0 45.76 47.02 123.15 o -9 1 1 550.27 348.18 198.20 o -7 1 1 7309.19 7025.87 226.11 o -3 1 1 49032.33 48629.86 590.03 o -1 1 1 830.12 1214.52 39.01 o 1 1 1 37242.86 40148.51 321.35 o 3 1 1 6605.31 7921.32 172.56 o 5 1 1 12923.64 13249.85 295.71 o 7 1 1 956.94 1021.77 194.34 o 9 1 1 553.04 194.63 243.24 o -10 2 1 4293.40 3809.19 261.16 o -8 2 1 4849.11 4597.92 227.40 o -6 2 1 8141.29 7688.87 243.14 o -4 2 1 59637.55 57883.91 758.53 o -2 2 1 120830.23 112635.38 866.44 o 0 2 1 38737.05 38014.94 2078.24 o 2 2 1 30146.49 32054.34 373.92 o 4 2 1 56136.48 61468.86 833.08 o 6 2 1 15996.93 15662.36 366.79 o 8 2 1 1607.59 1296.10 233.93 o -9 3 1 582.02 495.89 200.08 o -7 3 1 15062.89 15567.51 339.07 o -5 3 1 14138.91 13980.06 296.30 o -3 3 1 132.05 10.79 69.50 o -1 3 1 20951.78 20368.48 283.24 o 1 3 1 88647.20 81354.92 602.11 o 3 3 1 8578.76 9421.25 177.21 o 5 3 1 126.21 217.50 129.29 o 7 3 1 6012.81 6430.89 257.99 o 9 3 1 2636.04 3374.48 275.22 o -10 4 1 1102.60 708.73 229.48 o -8 4 1 253.87 74.94 180.08 o -6 4 1 1903.08 1765.45 149.59 o -4 4 1 14095.17 13832.36 294.52 o -2 4 1 13774.22 13848.10 211.66 o 0 4 1 10005.04 9849.44 371.05 o 2 4 1 201.71 94.54 58.21 o 4 4 1 13796.75 13475.07 289.08 o 6 4 1 718.71 756.85 166.32 o 8 4 1 924.66 623.69 229.68 o -9 5 1 50.24 433.12 200.47 o -7 5 1 146.26 -23.76 161.67 o -5 5 1 153.15 114.94 118.30 o -3 5 1 2745.43 2785.93 116.72 o -1 5 1 5.92 3.37 58.01 o 1 5 1 527.40 571.13 57.12 o 3 5 1 949.49 807.44 90.39 o 5 5 1 731.99 759.22 137.11 o 7 5 1 40.89 80.78 185.03 o 9 5 1 17.58 -202.35 260.17 o -8 6 1 2215.85 1680.91 209.48 o -6 6 1 10645.75 9672.91 284.72 o -4 6 1 73.97 8.81 98.31 o -2 6 1 320.51 406.99 70.09 o 0 6 1 28685.26 27773.54 2209.51 o 2 6 1 14971.70 15098.26 261.56 o 4 6 1 660.90 650.33 114.64 o 6 6 1 328.20 209.09 160.38 o 8 6 1 3035.97 3003.14 246.21 o -7 7 1 5751.10 6246.15 237.20 o -5 7 1 8809.90 9399.67 250.07 o -3 7 1 11354.05 10977.72 242.65 o -1 7 1 22416.42 21423.51 346.60 o 1 7 1 24949.51 21914.15 392.23 o 3 7 1 10355.54 10347.49 246.51 o 5 7 1 4976.93 5846.59 204.83 o 7 7 1 3646.99 4180.34 242.45 o -8 8 1 57.64 53.26 196.51 o -6 8 1 720.21 733.58 156.91 o -4 8 1 2238.13 2187.78 131.37 o -2 8 1 3314.93 3098.18 120.18 o 0 8 1 2399.77 2449.00 143.00 o 2 8 1 419.27 590.03 88.90 o 4 8 1 3538.43 3441.21 160.48 o 6 8 1 264.22 677.35 169.68 o -7 9 1 936.21 867.73 188.59 o -5 9 1 177.53 407.18 135.13 o -3 9 1 649.94 967.52 107.51 o -1 9 1 573.99 440.65 93.06 o 1 9 1 2988.46 2659.91 118.50 o 3 9 1 0.36 53.76 109.69 o 5 9 1 119.27 -33.16 156.12 o -6 10 1 306.34 287.30 166.62 o -4 10 1 121.25 241.06 129.89 o -2 10 1 164.22 146.62 102.86 o 0 10 1 713.82 659.78 112.76 o 2 10 1 220.19 143.85 109.20 o 4 10 1 190.09 103.55 146.52 o -3 11 1 5312.01 5772.14 206.71 o -1 11 1 1805.89 1954.94 127.31 o 1 11 1 122.34 57.42 99.00 o 3 11 1 2226.13 2458.25 160.28 o -10 0 2 197.11 352.93 220.67 o -8 0 2 9256.31 9613.11 293.93 o -6 0 2 83077.97 80592.23 1014.44 o -4 0 2 46326.39 43588.73 553.31 o -2 0 2 13460.99 13248.66 189.29 o 0 0 2 129453.73 132364.69 2196.30 o 2 0 2 149985.38 159543.66 1050.08 o 4 0 2 11466.33 12075.32 296.50 o 6 0 2 2573.31 2637.83 196.12 o 8 0 2 9236.49 8891.81 339.86 o -11 1 2 63.19 46.23 242.84 o -9 1 2 71.17 74.15 175.82 o -7 1 2 3547.13 3356.57 165.53 o -5 1 2 8187.49 7451.17 199.29 o -3 1 2 91.98 -17.32 66.23 o -1 1 2 2124.50 2111.45 70.09 o 1 1 2 27857.99 30692.01 350.46 o 3 1 2 5584.69 6895.19 150.18 o 5 1 2 183.91 362.24 161.27 o 7 1 2 796.62 594.09 228.89 o 9 1 2 637.58 753.68 271.06 o -10 2 2 1118.44 639.83 210.57 o -8 2 2 16.95 154.44 152.46 o -6 2 2 17451.26 16048.16 350.75 o -4 2 2 37.13 177.11 82.07 o -2 2 2 29782.15 29231.08 274.72 o 0 2 2 10926.42 12235.73 1044.14 o 2 2 2 30142.17 32804.16 406.69 o 4 2 2 1988.27 2216.10 129.00 o 6 2 2 1870.67 1827.23 201.46 o 8 2 2 1103.98 1278.57 263.54 o -9 3 2 1379.08 1390.24 190.28 o -7 3 2 1029.75 1096.02 151.57 o -5 3 2 2071.98 2237.68 128.01 o -3 3 2 12775.30 12141.15 238.88 o -1 3 2 4803.42 4669.10 112.96 o 1 3 2 7682.05 7608.48 136.02 o 3 3 2 44.57 81.38 74.84 o 5 3 2 4237.69 4307.85 191.56 o 7 3 2 2.24 -22.77 207.70 o 9 3 2 393.86 147.71 287.99 o -10 4 2 2897.92 2848.01 227.30 o -8 4 2 4596.58 4472.29 217.70 o -6 4 2 1549.88 1357.48 141.57 o -4 4 2 17023.07 15770.46 347.88 o -2 4 2 56219.55 52789.51 585.78 o 0 4 2 16220.74 16355.34 1230.21 o 2 4 2 5565.33 5911.73 139.29 o 4 4 2 16222.58 16097.85 351.45 o 6 4 2 7960.07 7243.87 267.69 o 8 4 2 590.07 561.72 250.37 o -9 5 2 6945.84 6947.46 272.64 o -7 5 2 954.13 1050.88 156.81 o -5 5 2 2939.73 2681.99 144.04 o -3 5 2 63100.72 58735.79 691.11 o -1 5 2 51192.65 48235.55 562.32 o 1 5 2 1200.86 1227.89 69.99 o 3 5 2 8435.25 8564.12 204.63 o 5 5 2 22824.28 26228.73 469.35 o 7 5 2 2976.83 3736.13 236.41 o -6 6 2 132.30 130.48 136.62 o -4 6 2 123.13 91.38 98.41 o -2 6 2 257.61 193.54 78.90 o 0 6 2 511.30 496.37 48.94 o 2 6 2 71.42 4.75 78.41 o 4 6 2 9.02 160.77 114.84 o 6 6 2 37.25 50.09 171.47 o 8 6 2 5.84 -66.33 246.71 o -9 7 2 852.77 931.28 199.58 o -7 7 2 1131.42 1079.98 168.00 o -5 7 2 2546.30 2770.69 153.55 o -3 7 2 6403.27 6003.80 177.90 o -1 7 2 2570.68 2607.74 105.93 o 1 7 2 7187.82 7505.62 162.16 o 3 7 2 214.03 178.30 105.04 o 5 7 2 2961.26 3354.59 184.93 o 7 7 2 2.20 18.91 211.56 o -8 8 2 24.72 204.24 175.33 o -6 8 2 153.06 312.14 144.14 o -4 8 2 363.27 518.46 111.67 o -2 8 2 1884.33 1914.84 111.28 o 0 8 2 5.14 -16.61 56.47 o 2 8 2 83.03 101.57 92.37 o 4 8 2 569.43 417.08 137.41 o 6 8 2 340.73 284.13 194.04 o -7 9 2 3765.88 4589.20 225.32 o -5 9 2 8093.68 8692.13 260.57 o -3 9 2 2570.85 2401.03 132.36 o -1 9 2 4383.77 4477.93 147.01 o 1 9 2 14153.11 13985.81 266.60 o 3 9 2 5988.98 6507.11 201.36 o 5 9 2 754.46 663.20 182.26 o -6 10 2 2137.46 2009.68 173.74 o -4 10 2 288.18 175.82 127.21 o -2 10 2 150.91 104.05 113.35 o 0 10 2 1902.23 1587.38 140.68 o 2 10 2 3222.52 2670.01 147.31 o 4 10 2 17.62 134.94 153.05 o -3 11 2 57.77 77.81 120.78 o -1 11 2 68.26 -116.03 116.03 o 1 11 2 624.76 411.34 109.69 o -11 1 3 7.27 275.42 229.48 o -9 1 3 4759.68 5566.42 215.62 o -7 1 3 39.39 -41.78 122.46 o -5 1 3 19101.96 17081.31 347.19 o -3 1 3 4809.31 5192.80 137.91 o -1 1 3 40856.91 45820.27 568.06 o 1 1 3 5471.13 6143.59 148.00 o 3 1 3 6715.47 7453.74 176.12 o 5 1 3 5040.93 6296.05 241.56 o 7 1 3 1374.27 2152.34 273.24 o -10 2 3 5593.69 5624.04 251.95 o -8 2 3 14180.97 12925.72 327.49 o -6 2 3 7537.67 6993.10 200.18 o -4 2 3 30275.56 26889.45 484.50 o -2 2 3 104700.52 102756.15 974.55 o 0 2 3 51162.24 53270.77 2921.61 o 2 2 3 12673.82 13759.49 271.26 o 4 2 3 17319.29 16592.45 335.61 o 6 2 3 12029.91 11821.98 357.88 o 8 2 3 1716.09 1658.04 302.74 o -11 3 3 720.91 330.46 220.47 o -9 3 3 7.28 98.70 164.04 o -7 3 3 6588.80 6884.90 202.26 o -5 3 3 37014.15 34208.56 613.30 o -3 3 3 4839.25 4890.06 151.17 o -1 3 3 1149.20 1783.67 84.64 o 1 3 3 34543.47 36529.89 468.96 o 3 3 3 21948.75 24433.98 405.70 o 5 3 3 543.25 798.92 150.38 o 7 3 3 440.27 403.82 238.98 o -10 4 3 1127.56 1488.65 192.06 o -8 4 3 3303.43 3222.62 182.16 o -6 4 3 2185.29 1744.56 141.57 o -4 4 3 961.86 868.62 99.40 o -2 4 3 23374.28 23284.00 322.54 o 0 4 3 5392.44 5706.05 321.30 o 2 4 3 5950.73 6169.73 152.46 o 4 4 3 120.95 235.52 115.33 o 6 4 3 2867.67 2506.96 209.09 o 8 4 3 1.21 -156.91 271.36 o -9 5 3 419.07 437.87 172.75 o -7 5 3 246.81 252.05 143.35 o -5 5 3 396.80 296.70 112.27 o -3 5 3 141.30 28.02 89.30 o -1 5 3 3094.86 3041.95 110.78 o 1 5 3 40.51 -72.57 72.57 o 3 5 3 333.36 248.09 102.37 o 5 5 3 147.42 133.15 152.66 o 7 5 3 93.98 215.03 225.72 o -10 6 3 35.05 0.00 190.28 o -8 6 3 28.80 265.42 157.21 o -6 6 3 11443.00 10689.13 269.87 o -4 6 3 9069.19 8261.48 218.69 o -2 6 3 2077.97 2197.88 102.66 o 0 6 3 1792.95 2219.39 463.86 o 2 6 3 20296.07 19793.99 338.48 o 4 6 3 1397.54 1484.59 139.79 o 6 6 3 169.88 304.42 185.23 o -9 7 3 1365.26 2049.28 190.57 o -7 7 3 5872.91 6020.34 234.53 o -5 7 3 13354.37 12775.94 311.25 o -3 7 3 11918.95 11821.39 287.20 o -1 7 3 12281.23 11474.89 226.21 o 1 7 3 15333.86 15564.05 265.52 o 3 7 3 9449.99 10230.37 249.08 o 5 7 3 3108.94 3333.10 205.03 o -8 8 3 788.89 673.39 177.31 o -6 8 3 1044.07 816.74 147.61 o -4 8 3 518.56 665.77 115.53 o -2 8 3 4710.56 4896.40 157.31 o 0 8 3 857.50 997.26 70.04 o 2 8 3 1443.86 1515.58 113.65 o 4 8 3 33.08 215.82 145.73 o -7 9 3 208.30 125.83 162.75 o -5 9 3 1729.55 1945.93 141.07 o -3 9 3 6.18 -78.11 109.30 o -1 9 3 366.78 678.54 106.13 o 1 9 3 1333.85 1214.92 110.29 o 3 9 3 958.49 1061.17 140.48 o 5 9 3 84.27 240.77 184.14 o -6 10 3 251.25 457.28 147.21 o -4 10 3 386.73 130.48 126.03 o -2 10 3 265.49 63.16 117.81 o 0 10 3 48.64 206.45 69.94 o 2 10 3 528.90 519.25 128.40 o -3 11 3 2794.71 3319.54 166.02 o -1 11 3 4611.71 5237.55 180.18 o 1 11 3 429.66 493.81 116.62 o -10 0 4 3443.96 4233.90 258.98 o -8 0 4 275.38 -152.56 152.56 o -6 0 4 45255.94 40713.79 665.37 o -4 0 4 139279.47 116888.38 1052.36 o -2 0 4 13736.08 14907.59 243.14 o 0 0 4 6893.68 7261.68 513.90 o 2 0 4 75269.07 77404.66 1030.38 o 4 0 4 29278.28 26016.58 493.02 o 6 0 4 776.09 856.74 273.53 o 8 0 4 943.07 1234.32 318.88 o -11 1 4 340.08 523.90 222.85 o -9 1 4 95.81 13.76 165.13 o -7 1 4 738.07 750.02 123.65 o -5 1 4 5608.99 5436.34 165.33 o -3 1 4 5079.38 4953.52 144.93 o -1 1 4 2103.99 2453.59 96.72 o 1 1 4 3702.87 4031.64 128.50 o 3 1 4 4326.05 4822.35 168.20 o 5 1 4 827.24 1266.00 168.50 o 7 1 4 156.36 441.83 293.73 o -10 2 4 15.05 455.00 179.98 o -8 2 4 3079.06 2780.79 164.34 o -6 2 4 2860.31 2336.08 135.93 o -4 2 4 18829.96 17205.85 350.26 o -2 2 4 2133.59 2206.39 105.83 o 0 2 4 4650.10 4588.73 99.64 o 2 2 4 7336.92 8790.23 199.38 o 4 2 4 2436.97 2508.74 143.05 o 6 2 4 888.76 852.68 212.55 o -11 3 4 120.33 357.68 199.58 o -9 3 4 2367.90 2576.06 176.12 o -7 3 4 1679.95 1610.97 97.99 o -5 3 4 5249.78 5287.64 169.59 o -3 3 4 38.53 145.13 90.09 o -1 3 4 16150.16 16207.94 262.35 o 1 3 4 101.09 74.15 78.01 o 3 3 4 3892.91 4236.87 153.35 o -10 4 4 1556.63 1550.03 191.07 o -8 4 4 9787.43 8708.76 270.27 o -6 4 4 5615.03 5159.74 182.65 o -4 4 4 2981.87 2996.90 137.51 o -2 4 4 25827.12 26085.08 384.22 o 0 4 4 32329.03 32629.35 485.59 o 2 4 4 4139.18 4180.14 141.07 o 4 4 4 2042.37 1731.99 145.43 o 6 4 4 3871.46 2665.16 224.73 o -9 5 4 8831.94 9488.08 270.76 o -7 5 4 13335.61 13216.38 325.71 o -5 5 4 225.86 392.53 107.81 o -3 5 4 11165.77 10482.42 255.42 o -1 5 4 59732.27 55583.66 730.91 o 1 5 4 12128.05 14273.40 262.35 o 3 5 4 356.80 189.39 118.90 o 5 5 4 5117.98 5279.72 230.67 o 7 5 4 3509.56 2535.37 274.43 o -10 6 4 3.00 99.40 175.43 o -8 6 4 206.15 146.82 147.51 o -6 6 4 332.74 414.31 126.42 o -4 6 4 17.88 59.50 104.54 o -2 6 4 173.99 58.11 93.55 o 0 6 4 362.31 538.28 104.20 o 2 6 4 33.28 -4.75 101.47 o 4 6 4 0.79 158.79 144.44 o 6 6 4 4.35 68.31 205.32 o -9 7 4 842.19 1170.27 173.05 o -7 7 4 620.13 756.65 141.47 o -5 7 4 3592.71 3924.23 160.68 o -3 7 4 351.09 326.70 109.39 o -1 7 4 5736.59 5422.88 163.25 o 1 7 4 51.60 172.06 94.64 o 3 7 4 2041.50 2590.21 146.22 o 5 7 4 47.17 -41.98 185.92 o -8 8 4 503.80 488.56 163.55 o -6 8 4 64.68 159.69 131.67 o -4 8 4 273.06 220.37 117.41 o -2 8 4 1416.44 1727.24 116.52 o 0 8 4 1062.35 1084.62 72.96 o 2 8 4 132.92 253.14 116.82 o 4 8 4 7.56 87.52 163.84 o -7 9 4 1033.25 958.61 160.48 o -5 9 4 9242.11 9332.15 261.36 o -3 9 4 7759.91 7981.11 226.41 o -1 9 4 1146.08 931.19 113.65 o 1 9 4 3773.30 4355.27 153.15 o 3 9 4 6140.39 6715.21 246.11 o -6 10 4 822.05 945.54 151.07 o -4 10 4 2249.33 1938.62 205.13 o -2 10 4 9.57 81.38 117.31 o 0 10 4 13.78 59.64 75.69 o 2 10 4 1515.47 1322.33 150.97 o -3 11 4 433.34 428.67 131.07 o -11 1 5 1657.26 2275.69 227.90 o -9 1 5 692.12 696.36 165.82 o -7 1 5 8000.91 8054.47 218.79 o -5 1 5 5316.32 5036.68 161.47 o -3 1 5 9270.70 10062.17 231.86 o -1 1 5 13260.29 13948.38 247.50 o 1 1 5 5654.81 5686.61 184.04 o 3 1 5 3150.45 2961.66 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