data_2240825 _cell_angle_alpha 90.000 _cell_angle_beta 90.340 _cell_angle_gamma 90.000 _cell_length_a 10.3274 _cell_length_b 4.5667 _cell_length_c 13.1039 _exptl_crystal_F_000 392.00 _reflns_d_resolution_high 0.7492 _cod_data_source_file nr2060Isup2.hkl _cod_data_source_block I _shelx_title ' rq012 in P21/c (14) sir97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.62 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 2 0 0 1024.05 1022.90 16.40 o 3 0 0 5.17 3.00 2.24 o 4 0 0 178.83 176.57 5.75 o 5 0 0 5412.82 5420.01 90.76 o 6 0 0 5752.20 5848.37 98.61 o 7 0 0 5432.36 5403.77 106.52 o 8 0 0 2172.75 2178.57 52.71 o 9 0 0 2459.87 2533.41 61.75 o 10 0 0 53.05 69.38 20.21 o 11 0 0 1150.01 1109.88 56.35 o 12 0 0 174.39 143.13 54.58 o 13 0 0 848.82 899.37 93.27 o 1 1 0 90.67 85.88 5.14 o 2 1 0 10774.86 11318.10 162.55 o 3 1 0 1658.55 1571.00 22.78 o 4 1 0 1904.10 1827.87 26.62 o 5 1 0 33.24 35.79 5.02 o 6 1 0 858.15 860.22 16.23 o 7 1 0 275.84 299.42 10.86 o 8 1 0 367.10 363.90 13.38 o 9 1 0 2356.13 2290.57 37.27 o 10 1 0 30.35 45.84 7.64 o 11 1 0 481.36 490.80 30.33 o 12 1 0 59.70 75.01 38.32 o 13 1 0 48.97 165.65 63.34 o 0 2 0 348.98 327.12 12.65 o 1 2 0 3543.13 3559.37 47.73 o 2 2 0 814.85 801.28 17.69 o 3 2 0 55.78 50.21 5.72 o 4 2 0 651.54 640.34 16.02 o 5 2 0 640.67 655.91 16.73 o 6 2 0 788.30 801.99 18.41 o 7 2 0 331.01 331.84 13.22 o 8 2 0 1789.45 1768.58 31.23 o 9 2 0 1.80 1.83 8.00 o 10 2 0 1.65 29.90 13.73 o 11 2 0 84.58 59.13 17.10 o 12 2 0 149.58 121.95 31.92 o 13 2 0 219.58 246.37 75.13 o 1 3 0 2824.96 2918.45 38.35 o 2 3 0 3354.85 3335.45 62.94 o 3 3 0 3302.72 3290.77 48.56 o 4 3 0 3917.75 3942.88 53.49 o 5 3 0 1748.81 1763.68 29.70 o 6 3 0 462.94 471.15 14.90 o 7 3 0 7.97 5.10 11.47 o 8 3 0 616.54 606.08 20.38 o 9 3 0 1263.79 1257.22 30.66 o 10 3 0 1570.76 1642.92 39.31 o 11 3 0 524.89 615.48 73.27 o 0 4 0 828.48 846.62 48.97 o 1 4 0 965.31 952.02 21.96 o 2 4 0 57.66 50.12 10.55 o 3 4 0 85.98 86.35 12.51 o 4 4 0 41.32 43.16 11.96 o 5 4 0 108.95 110.87 13.75 o 6 4 0 385.38 396.41 17.65 o 7 4 0 294.75 308.15 19.26 o 8 4 0 438.68 495.50 22.56 o 9 4 0 189.98 154.26 20.82 o 10 4 0 7.54 15.61 29.59 o 1 5 0 90.53 130.24 22.61 o 2 5 0 254.17 249.39 23.70 o 3 5 0 163.00 176.85 20.25 o 4 5 0 631.40 637.35 41.19 o 5 5 0 27.27 14.90 19.78 o 6 5 0 0.37 40.00 23.28 o 7 5 0 56.15 70.88 26.32 o 0 6 0 993.52 1106.28 113.22 o 1 6 0 345.66 375.00 42.96 o 2 6 0 250.63 308.06 83.59 o -13 1 1 270.79 214.92 53.39 o -12 1 1 2.08 -14.79 56.07 o -11 1 1 749.59 699.40 20.44 o -10 1 1 2146.35 2139.21 40.42 o -9 1 1 810.50 780.11 22.42 o -8 1 1 2387.32 2459.79 37.89 o -7 1 1 1920.44 1898.05 30.11 o -6 1 1 432.69 431.71 12.61 o -5 1 1 175.48 158.55 6.68 o -4 1 1 2980.83 3030.24 38.57 o -3 1 1 5269.12 5315.11 63.99 o -2 1 1 26446.11 27180.57 441.37 o -1 1 1 3205.96 3155.74 41.14 o 0 1 1 188.39 175.47 5.54 o 1 1 1 285.34 279.70 6.50 o 2 1 1 13.08 10.08 3.86 o 3 1 1 4900.21 5038.66 59.13 o 4 1 1 6361.73 6424.94 71.27 o 5 1 1 6787.94 6872.53 76.84 o 6 1 1 3131.05 3098.79 39.39 o 7 1 1 398.20 375.84 11.12 o 8 1 1 0.03 -3.65 6.17 o 9 1 1 975.77 972.84 19.13 o 10 1 1 329.67 320.91 20.90 o 11 1 1 1368.86 1363.88 45.00 o 12 1 1 587.94 629.29 42.95 o 13 1 1 467.17 551.11 86.07 o -12 2 1 966.38 862.28 60.55 o -11 2 1 586.50 628.88 30.17 o -10 2 1 389.40 395.22 15.18 o -9 2 1 88.52 72.75 10.88 o -8 2 1 508.54 509.25 19.23 o -7 2 1 926.26 904.20 22.01 o -6 2 1 2865.94 2756.71 44.36 o -5 2 1 3602.88 3522.57 53.58 o -4 2 1 6967.40 7159.78 100.28 o -3 2 1 1244.68 1271.12 19.27 o -2 2 1 2863.31 3072.90 40.89 o -1 2 1 952.50 945.95 14.60 o 0 2 1 3934.53 3986.52 50.52 o 1 2 1 4725.81 4734.93 66.17 o 2 2 1 7057.35 7251.81 100.35 o 3 2 1 1732.11 1745.82 27.35 o 4 2 1 1060.63 1089.92 21.63 o 5 2 1 5.51 6.09 6.21 o 6 2 1 1079.09 1045.99 19.50 o 7 2 1 5652.45 5709.02 73.22 o 8 2 1 608.63 584.16 15.77 o 9 2 1 916.98 872.43 22.61 o 10 2 1 783.91 725.27 27.02 o 11 2 1 133.86 154.23 17.90 o 12 2 1 37.07 47.60 30.82 o -11 3 1 156.74 197.53 32.84 o -10 3 1 14.79 34.85 15.96 o -9 3 1 26.78 12.54 14.38 o -8 3 1 7.47 -6.51 10.95 o -7 3 1 5.37 26.93 11.32 o -6 3 1 5.90 7.84 8.41 o -5 3 1 49.78 45.08 8.33 o -4 3 1 24.67 23.98 8.64 o -3 3 1 5.69 11.73 8.27 o -2 3 1 14.32 16.91 6.63 o -1 3 1 122.94 137.77 7.58 o 0 3 1 753.83 776.17 16.37 o 1 3 1 133.34 160.67 9.70 o 2 3 1 42.44 61.35 8.78 o 3 3 1 115.45 114.27 10.63 o 4 3 1 203.94 212.89 12.55 o 5 3 1 48.11 56.10 8.73 o 6 3 1 117.35 117.81 10.66 o 7 3 1 1.86 -5.31 10.20 o 8 3 1 123.23 125.26 12.66 o 9 3 1 0.23 7.57 13.21 o 10 3 1 29.27 9.71 13.72 o 11 3 1 2.03 1.73 23.87 o -10 4 1 24.87 0.48 30.95 o -9 4 1 71.46 80.03 22.60 o -8 4 1 110.63 96.85 19.09 o -7 4 1 379.28 395.43 21.05 o -6 4 1 2110.74 2138.42 38.48 o -5 4 1 783.67 839.73 23.49 o -4 4 1 1319.15 1341.02 28.30 o -3 4 1 332.88 310.63 16.03 o -2 4 1 93.10 104.33 12.70 o -1 4 1 1384.71 1382.56 26.18 o 0 4 1 1394.97 1391.13 30.39 o 1 4 1 1808.39 1819.12 35.65 o 2 4 1 1948.78 1941.48 35.69 o 3 4 1 659.40 657.40 21.80 o 4 4 1 157.65 177.14 13.17 o 5 4 1 30.39 39.17 12.13 o 6 4 1 421.68 452.43 18.80 o 7 4 1 1146.36 1134.95 30.63 o 8 4 1 992.56 1071.95 31.11 o 9 4 1 481.41 489.08 26.73 o 10 4 1 90.25 122.94 46.38 o -7 5 1 220.26 215.83 32.50 o -6 5 1 5.77 5.42 26.36 o -5 5 1 54.24 32.97 31.81 o -4 5 1 336.37 312.51 32.46 o -3 5 1 793.84 780.40 45.35 o -2 5 1 1534.08 1470.59 91.69 o -1 5 1 602.44 628.60 34.26 o 0 5 1 304.23 292.42 26.09 o 1 5 1 31.93 27.71 17.07 o 2 5 1 96.52 104.74 22.36 o 3 5 1 622.38 604.94 27.13 o 4 5 1 597.48 600.18 27.83 o 5 5 1 792.24 806.46 33.31 o 6 5 1 470.29 546.31 32.28 o 7 5 1 300.62 280.68 35.74 o -2 6 1 1.23 26.29 54.05 o -1 6 1 11.57 36.45 41.03 o 0 6 1 2.57 71.45 46.89 o 1 6 1 15.70 51.11 38.07 o 2 6 1 18.57 21.87 54.79 o -13 0 2 415.10 456.07 74.95 o -12 0 2 2296.75 2434.39 127.03 o -11 0 2 124.38 131.75 34.40 o -10 0 2 2398.56 2378.20 154.05 o -9 0 2 2139.42 2250.82 55.01 o -8 0 2 605.79 610.25 19.31 o -7 0 2 1348.74 1346.86 30.33 o -6 0 2 4473.47 4692.39 84.46 o -5 0 2 8051.08 8422.62 145.44 o -4 0 2 4640.60 4512.35 165.10 o -3 0 2 13959.70 14635.21 334.84 o -2 0 2 502.44 499.90 17.40 o -1 0 2 332.37 310.60 7.90 o 0 0 2 60.44 26.33 12.24 o 1 0 2 12325.03 12943.26 230.49 o 2 0 2 14459.03 14745.28 426.75 o 3 0 2 21585.24 21508.59 793.87 o 4 0 2 5479.26 5613.10 113.97 o 5 0 2 316.13 376.22 16.09 o 6 0 2 431.45 441.91 18.56 o 7 0 2 417.37 415.90 25.23 o 8 0 2 2856.21 2840.77 64.29 o 9 0 2 3599.22 3533.09 78.72 o 10 0 2 1871.50 1797.81 50.87 o 11 0 2 602.57 614.08 34.95 o 12 0 2 116.50 139.68 36.00 o 13 0 2 15.18 22.45 62.12 o -13 1 2 3.85 -17.74 47.42 o -12 1 2 47.85 65.84 39.53 o -11 1 2 27.70 4.21 25.36 o -10 1 2 292.66 283.56 13.83 o -9 1 2 305.77 305.07 14.38 o -8 1 2 994.38 991.05 20.53 o -7 1 2 959.11 956.25 19.33 o -6 1 2 1644.54 1611.23 24.72 o -5 1 2 379.57 401.58 9.63 o -4 1 2 2169.67 2365.78 29.61 o -3 1 2 1869.76 1858.68 25.33 o -2 1 2 2018.56 2089.89 32.89 o -1 1 2 10031.24 10141.57 119.74 o 0 1 2 5180.46 5329.79 60.00 o 1 1 2 3143.01 3185.34 39.51 o 2 1 2 504.78 480.07 9.69 o 3 1 2 13.24 9.77 4.17 o 4 1 2 395.75 368.28 8.45 o 5 1 2 1238.94 1189.23 18.22 o 6 1 2 3095.36 3151.12 36.41 o 7 1 2 19.16 16.30 5.90 o 8 1 2 1142.18 1143.11 20.11 o 9 1 2 23.19 18.68 6.83 o 10 1 2 31.14 -0.01 12.50 o 11 1 2 333.56 332.27 26.72 o 12 1 2 216.51 223.99 28.05 o 13 1 2 134.00 217.83 53.02 o -12 2 2 70.59 19.65 50.11 o -11 2 2 437.22 425.12 16.72 o -10 2 2 431.07 425.51 23.26 o -9 2 2 207.02 204.08 15.67 o -8 2 2 11.39 16.48 10.21 o -7 2 2 21.62 29.62 9.16 o -6 2 2 471.78 479.56 14.28 o -5 2 2 914.63 868.89 17.93 o -4 2 2 6323.31 6363.64 83.94 o -3 2 2 260.87 299.53 8.45 o -2 2 2 1643.51 1737.40 26.52 o -1 2 2 34.57 34.13 4.82 o 0 2 2 7.94 9.76 4.36 o 1 2 2 3706.17 3656.30 46.56 o 2 2 2 706.34 643.79 14.77 o 3 2 2 1948.51 1922.72 29.55 o 4 2 2 818.32 792.39 16.54 o 5 2 2 657.93 640.74 15.45 o 6 2 2 249.42 237.70 9.95 o 7 2 2 842.05 838.04 17.90 o 8 2 2 30.25 29.03 7.44 o 9 2 2 775.46 712.67 27.04 o 10 2 2 136.24 154.75 16.31 o 11 2 2 334.93 315.66 21.15 o 12 2 2 5.88 -4.95 50.41 o -11 3 2 0.22 67.35 32.44 o -10 3 2 135.00 179.22 23.15 o -9 3 2 694.49 741.69 37.68 o -8 3 2 2876.26 2888.59 57.72 o -7 3 2 1678.75 1659.79 32.45 o -6 3 2 2698.04 2650.48 38.70 o -5 3 2 200.55 198.58 10.80 o -4 3 2 220.69 259.55 15.67 o -3 3 2 957.37 955.53 21.07 o -2 3 2 3933.27 3797.35 57.30 o -1 3 2 3859.27 3772.47 52.73 o 0 3 2 5499.14 5647.02 75.37 o 1 3 2 1373.11 1353.19 24.52 o 2 3 2 1086.21 1095.02 23.26 o 3 3 2 337.28 332.49 13.32 o 4 3 2 1423.43 1435.10 25.67 o 5 3 2 6525.81 6573.65 89.25 o 6 3 2 487.43 489.39 15.79 o 7 3 2 2186.76 2154.22 35.66 o 8 3 2 741.53 733.25 22.23 o 9 3 2 69.26 54.67 13.32 o 10 3 2 206.36 196.04 15.58 o 11 3 2 415.07 421.98 31.35 o -10 4 2 83.74 67.10 29.13 o -9 4 2 87.19 126.51 27.05 o -8 4 2 0.03 34.87 20.27 o -7 4 2 44.31 25.07 18.18 o -6 4 2 609.43 617.14 23.94 o -5 4 2 265.49 274.71 17.55 o -4 4 2 940.85 936.30 26.09 o -3 4 2 163.32 174.74 15.92 o -2 4 2 64.25 76.69 11.45 o -1 4 2 96.88 89.81 10.75 o 0 4 2 52.13 62.26 10.60 o 1 4 2 654.08 644.40 20.25 o 2 4 2 745.91 767.93 24.97 o 3 4 2 800.14 806.86 23.30 o 4 4 2 58.76 67.90 13.17 o 5 4 2 240.54 244.44 15.22 o 6 4 2 86.92 87.21 13.50 o 7 4 2 179.15 179.95 17.76 o 8 4 2 63.65 41.75 17.68 o 9 4 2 255.70 240.80 25.04 o 10 4 2 192.73 171.21 29.64 o -7 5 2 123.37 77.08 39.52 o -6 5 2 216.87 263.25 33.11 o -5 5 2 131.19 124.83 44.70 o -4 5 2 9.96 21.08 25.61 o -3 5 2 375.78 307.01 34.27 o -2 5 2 100.78 88.35 27.89 o -1 5 2 263.25 326.05 28.20 o 0 5 2 351.59 407.53 32.56 o 1 5 2 50.13 51.54 19.77 o 2 5 2 98.09 51.73 22.58 o 3 5 2 25.62 0.50 18.66 o 4 5 2 179.30 188.12 22.19 o 5 5 2 315.88 342.65 27.92 o 6 5 2 308.52 339.09 38.26 o 7 5 2 32.42 26.93 27.16 o -1 6 2 2.47 -11.50 41.41 o 0 6 2 43.14 -35.94 43.73 o 1 6 2 385.43 449.71 64.42 o -13 1 3 288.18 326.66 54.60 o -12 1 3 933.51 937.38 54.45 o -11 1 3 701.01 667.47 23.06 o -10 1 3 23.38 31.08 10.30 o -9 1 3 315.55 347.82 15.26 o -8 1 3 1820.15 1882.05 30.15 o -7 1 3 3079.34 3181.11 44.07 o -6 1 3 3242.41 3140.19 43.85 o -5 1 3 2099.80 2082.30 29.62 o -4 1 3 3755.69 4078.66 52.21 o -3 1 3 27.04 25.51 3.50 o -2 1 3 305.39 273.19 7.13 o -1 1 3 13141.88 13198.39 155.31 o 0 1 3 4724.39 4759.24 54.36 o 1 1 3 14536.31 14721.94 159.77 o 2 1 3 2954.07 2921.51 34.29 o 3 1 3 66.70 44.35 4.02 o 4 1 3 1.20 -3.39 3.80 o 5 1 3 498.46 467.27 11.14 o 6 1 3 3554.58 3584.60 43.16 o 7 1 3 3916.45 3833.10 49.76 o 8 1 3 1557.68 1537.74 27.21 o 9 1 3 755.38 733.29 24.39 o 10 1 3 63.47 81.93 12.85 o 11 1 3 38.21 63.55 19.73 o 12 1 3 608.11 595.16 33.62 o 13 1 3 187.10 157.16 30.93 o -12 2 3 214.13 235.79 52.06 o -11 2 3 835.98 848.79 33.75 o -10 2 3 1906.31 1888.22 51.70 o -9 2 3 1067.47 1045.07 36.99 o -8 2 3 968.31 986.73 25.23 o -7 2 3 159.43 170.39 12.02 o -6 2 3 206.13 198.25 11.60 o -5 2 3 1815.24 1773.51 31.74 o -4 2 3 825.98 746.91 27.57 o -3 2 3 8384.16 8567.25 102.82 o -2 2 3 7661.22 8000.07 97.41 o -1 2 3 1488.18 1410.02 21.04 o 0 2 3 61.45 59.22 5.27 o 1 2 3 1072.89 1049.27 18.57 o 2 2 3 1015.93 963.22 18.07 o 3 2 3 5444.09 5473.69 72.57 o 4 2 3 3901.70 3856.26 51.68 o 5 2 3 2323.10 2264.12 33.55 o 6 2 3 1192.30 1192.30 20.60 o 7 2 3 61.62 55.77 7.75 o 8 2 3 585.10 586.30 14.33 o 9 2 3 599.38 580.33 21.44 o 10 2 3 1079.53 1052.99 30.78 o 11 2 3 593.62 607.83 38.46 o 12 2 3 339.55 367.31 51.70 o -11 3 3 11.52 -3.94 32.53 o -10 3 3 66.08 67.99 22.93 o -9 3 3 11.55 6.15 31.87 o -8 3 3 100.93 75.28 15.83 o -7 3 3 30.26 25.31 10.74 o -6 3 3 107.87 136.99 12.25 o -5 3 3 48.51 43.94 9.58 o -4 3 3 88.67 97.26 8.84 o -3 3 3 137.21 151.78 10.19 o -2 3 3 19.57 12.35 7.99 o -1 3 3 29.04 38.71 7.50 o 0 3 3 51.60 42.95 7.53 o 1 3 3 0.34 3.48 7.44 o 2 3 3 1.66 6.22 8.09 o 3 3 3 18.56 12.19 9.33 o 4 3 3 60.24 57.71 9.43 o 5 3 3 64.54 63.61 10.02 o 6 3 3 260.61 238.81 13.72 o 7 3 3 38.69 31.61 10.84 o 8 3 3 12.01 6.69 12.12 o 9 3 3 58.53 71.46 13.46 o 10 3 3 71.72 73.45 16.00 o 11 3 3 34.39 54.41 50.84 o -10 4 3 550.83 549.86 55.73 o -9 4 3 601.79 609.77 36.77 o -8 4 3 935.05 875.94 48.23 o -7 4 3 66.77 62.92 19.69 o -6 4 3 144.26 114.15 20.25 o -5 4 3 424.62 438.68 21.25 o -4 4 3 735.88 771.11 25.31 o -3 4 3 1864.75 1831.47 35.62 o -2 4 3 1829.22 1868.38 36.43 o -1 4 3 638.60 604.59 31.41 o 0 4 3 271.41 270.87 14.73 o 1 4 3 172.23 173.22 13.35 o 2 4 3 1289.66 1305.98 29.05 o 3 4 3 2759.42 2728.48 46.23 o 4 4 3 367.62 385.10 17.87 o 5 4 3 745.24 756.90 24.74 o 6 4 3 460.25 492.72 19.73 o 7 4 3 43.11 42.77 16.17 o 8 4 3 213.94 225.74 21.56 o 9 4 3 421.45 418.93 28.44 o 10 4 3 531.67 540.57 39.58 o -7 5 3 617.29 620.30 63.36 o -6 5 3 620.19 577.58 44.02 o -5 5 3 537.00 559.91 33.52 o -4 5 3 25.48 6.76 24.69 o -3 5 3 9.59 6.75 29.74 o -2 5 3 110.67 95.54 28.85 o -1 5 3 675.15 662.85 41.76 o 0 5 3 1228.14 1236.70 46.48 o 1 5 3 1060.33 1050.55 38.23 o 2 5 3 520.20 485.93 32.62 o 3 5 3 13.65 -9.84 21.78 o 4 5 3 21.29 -9.84 21.27 o 5 5 3 239.42 219.87 29.73 o 6 5 3 335.01 328.42 30.08 o 7 5 3 454.35 514.59 34.87 o -13 0 4 219.54 86.06 74.94 o -12 0 4 1.08 -36.01 56.62 o -11 0 4 377.59 365.82 22.98 o -10 0 4 1185.13 1243.51 43.19 o -9 0 4 2704.36 2814.71 58.80 o -8 0 4 3091.67 3089.77 62.07 o -7 0 4 1391.03 1435.26 33.87 o -6 0 4 5774.77 6166.84 129.26 o -5 0 4 384.06 392.80 15.29 o -4 0 4 4011.04 4073.19 74.02 o -3 0 4 10508.68 10493.71 189.31 o -2 0 4 3747.07 3664.36 108.29 o -1 0 4 14549.57 14654.70 422.31 o 0 0 4 8001.17 8084.35 134.01 o 1 0 4 530.94 502.46 15.47 o 2 0 4 884.16 831.14 17.12 o 3 0 4 1972.80 1881.80 32.38 o 4 0 4 4087.41 4068.47 73.76 o 5 0 4 11366.70 11990.74 177.83 o 6 0 4 1773.69 1556.56 33.09 o 7 0 4 2755.90 2781.10 62.78 o 8 0 4 22.44 49.02 15.34 o 9 0 4 3.83 19.91 15.17 o 10 0 4 1540.21 1575.44 91.75 o 11 0 4 439.46 486.25 72.32 o 12 0 4 1254.36 1241.25 63.72 o 13 0 4 346.58 350.38 42.17 o -13 1 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