data_2240579 _cell_angle_alpha 90.000 _cell_angle_beta 97.317 _cell_angle_gamma 90.000 _cell_length_a 8.1272 _cell_length_b 18.7183 _cell_length_c 13.0462 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8904 _cod_data_source_file su5093Isup2.hkl _cod_data_source_block I _shelx_title ' jgb in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.63 _shelx_f_squared_multiplier 1.000 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' 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 9067.39 9475.43 128.53 o 3 0 0 11523.72 12828.28 153.51 o 4 0 0 9891.90 10736.14 166.11 o 5 0 0 34787.11 33889.00 386.86 o 6 0 0 14639.83 14717.34 261.88 o 7 0 0 4789.46 4800.68 148.88 o 8 0 0 167.60 701.48 195.80 o 9 0 0 2287.43 2242.04 184.50 o 1 1 0 30672.07 28973.43 231.26 o 2 1 0 61083.03 61162.38 504.56 o 3 1 0 77988.53 78526.96 586.55 o 4 1 0 17086.88 17458.54 157.25 o 5 1 0 1729.80 1907.31 61.97 o 6 1 0 573.43 760.90 59.33 o 7 1 0 4475.59 4494.65 136.95 o 8 1 0 12016.18 11816.16 310.91 o 9 1 0 5534.67 5379.56 236.56 o 1 2 0 22636.67 22316.97 255.33 o 2 2 0 5572.81 5845.38 63.43 o 3 2 0 276.24 398.14 22.88 o 4 2 0 16052.28 16608.40 158.25 o 5 2 0 9400.77 9299.38 113.27 o 6 2 0 6875.14 6997.20 121.42 o 7 2 0 959.77 1014.04 78.13 o 8 2 0 25.95 221.58 109.51 o 9 2 0 1242.01 1265.49 160.96 o 1 3 0 230.73 325.23 19.36 o 2 3 0 968.90 1071.60 25.59 o 3 3 0 1005.37 1010.42 28.22 o 4 3 0 3084.63 2925.61 63.21 o 5 3 0 67.92 84.06 39.52 o 6 3 0 1355.34 1295.96 59.75 o 7 3 0 218.48 265.36 74.45 o 8 3 0 593.78 729.78 112.09 o 0 4 0 19819.42 19029.86 212.30 o 1 4 0 629.75 756.89 26.04 o 2 4 0 213.46 250.64 21.22 o 3 4 0 3.88 29.75 24.95 o 4 4 0 2093.14 2285.20 56.47 o 5 4 0 1398.43 1409.83 45.10 o 6 4 0 60.56 73.01 55.66 o 7 4 0 1860.71 1895.75 84.45 o 8 4 0 439.36 389.65 118.39 o 1 5 0 5422.24 5600.74 57.47 o 2 5 0 4916.85 4869.69 56.50 o 3 5 0 12098.93 12355.27 119.24 o 4 5 0 7926.22 8214.65 113.90 o 5 5 0 15.63 228.69 42.90 o 6 5 0 252.25 309.24 57.12 o 7 5 0 1974.41 1976.36 87.62 o 8 5 0 2858.24 2613.96 193.05 o 0 6 0 4261.96 3980.65 68.97 o 1 6 0 20866.33 20493.17 190.84 o 2 6 0 1113.89 1445.24 35.76 o 3 6 0 545.94 581.23 33.55 o 4 6 0 19145.57 19182.77 222.54 o 5 6 0 27289.38 27692.13 261.14 o 6 6 0 10649.46 10647.49 152.94 o 7 6 0 4133.36 3942.42 129.92 o 8 6 0 11.85 242.57 104.66 o 1 7 0 1645.39 1736.30 41.05 o 2 7 0 30151.37 29528.46 262.31 o 3 7 0 34255.93 33562.28 296.95 o 4 7 0 11479.19 11534.57 134.54 o 6 7 0 3097.80 3200.79 130.53 o 7 7 0 15663.92 15706.04 257.44 o 8 7 0 15338.53 15118.60 368.08 o 0 8 0 67604.41 67147.40 928.29 o 1 8 0 30602.85 30445.16 288.02 o 2 8 0 1140.72 1215.90 43.96 o 3 8 0 632.74 676.53 44.29 o 4 8 0 11363.08 10790.09 151.79 o 5 8 0 35391.62 35355.46 334.87 o 6 8 0 19379.92 19183.35 243.95 o 7 8 0 5876.83 5994.44 155.22 o 8 8 0 282.44 474.35 100.01 o 1 9 0 10852.56 10703.15 132.07 o 2 9 0 21076.27 20728.20 209.01 o 3 9 0 19185.74 19117.87 217.10 o 4 9 0 12198.46 11970.44 175.99 o 5 9 0 1708.81 1960.59 76.98 o 6 9 0 557.86 784.13 62.10 o 7 9 0 6214.38 6321.37 141.54 o 8 9 0 8058.45 7247.75 178.13 o 0 10 0 5429.90 5721.69 140.18 o 1 10 0 3509.07 3692.05 74.69 o 2 10 0 2215.55 2518.98 72.37 o 3 10 0 3462.65 3673.50 72.85 o 4 10 0 6440.82 6638.10 117.58 o 5 10 0 4356.59 4597.34 94.73 o 6 10 0 5708.91 5652.22 119.53 o 7 10 0 870.67 849.23 72.77 o 1 11 0 611.11 843.06 55.35 o 2 11 0 5.01 8.42 39.68 o 3 11 0 5.78 34.85 39.34 o 4 11 0 127.92 163.67 49.63 o 5 11 0 273.40 234.56 57.74 o 6 11 0 72.83 73.17 66.35 o 7 11 0 258.81 243.57 65.11 o 0 12 0 3669.37 3624.97 85.18 o 1 12 0 2188.59 2605.59 65.79 o 2 12 0 4754.56 4632.02 70.87 o 3 12 0 136.35 202.63 44.06 o 4 12 0 1646.65 1687.46 56.97 o 5 12 0 1151.83 1325.67 64.77 o 6 12 0 1497.72 1564.95 75.98 o 7 12 0 2622.45 2437.57 104.34 o 1 13 0 3634.76 3912.72 82.81 o 2 13 0 10537.64 10299.41 122.00 o 3 13 0 14792.50 14824.14 171.62 o 4 13 0 8046.68 7946.30 119.01 o 5 13 0 2280.64 2439.66 77.34 o 6 13 0 36.52 170.29 62.87 o 7 13 0 3275.70 3200.05 97.51 o 0 14 0 26928.71 27302.45 350.85 o 1 14 0 19193.97 19691.08 232.50 o 2 14 0 6901.23 6868.04 101.24 o 3 14 0 9.67 111.01 47.54 o 4 14 0 5640.29 5728.73 106.74 o 5 14 0 9936.14 10768.05 191.75 o 6 14 0 10917.76 10783.52 198.94 o 1 15 0 5962.42 5930.65 89.38 o 2 15 0 12035.52 12199.01 139.15 o 3 15 0 17768.81 17748.42 210.17 o 4 15 0 8308.29 8282.54 142.71 o 5 15 0 203.41 429.87 66.47 o 6 15 0 1572.44 1841.89 84.10 o 0 16 0 9300.99 9850.52 173.28 o 1 16 0 12017.53 11979.42 139.35 o 2 16 0 1146.93 1259.69 54.24 o 3 16 0 1419.85 1471.13 55.66 o 4 16 0 5162.79 5575.06 125.88 o 5 16 0 11935.23 11609.18 192.17 o 1 17 0 2720.69 2855.72 73.11 o 2 17 0 2381.06 2606.01 67.44 o 3 17 0 3691.81 3920.70 105.13 o 4 17 0 2744.57 2897.73 84.60 o 5 17 0 5.28 61.34 53.20 o 0 18 0 198.15 273.70 74.10 o 1 18 0 772.10 910.09 59.45 o 2 18 0 31.11 26.83 66.40 o 3 18 0 95.67 127.36 56.69 o 4 18 0 163.25 278.63 53.40 o 1 19 0 930.63 964.77 57.57 o 2 19 0 304.56 328.21 53.70 o 3 19 0 271.51 272.48 64.54 o 0 20 0 1356.85 1553.76 88.23 o 1 20 0 1353.15 1386.20 58.12 o 2 20 0 499.57 454.39 52.54 o -9 1 1 1544.47 1435.00 186.67 o -8 1 1 1715.91 1733.58 141.06 o -7 1 1 2095.38 2117.99 72.23 o -6 1 1 3186.09 3110.70 147.27 o -5 1 1 861.36 893.97 41.68 o -4 1 1 1777.39 1761.71 43.96 o -3 1 1 824.51 813.61 30.18 o -2 1 1 1415.22 1538.24 48.49 o -1 1 1 19918.46 20348.93 168.26 o 0 1 1 1060.00 1012.27 17.59 o 1 1 1 2830.61 3131.33 35.56 o 2 1 1 1752.02 1864.86 40.28 o 3 1 1 4343.94 4384.02 51.86 o 4 1 1 8883.34 9090.55 95.27 o 5 1 1 1273.54 1249.23 47.37 o 6 1 1 2.05 59.82 64.07 o 7 1 1 948.90 1006.37 91.18 o 8 1 1 3312.39 3324.28 173.16 o -9 2 1 5185.68 4643.16 213.21 o -8 2 1 624.77 698.54 93.63 o -7 2 1 186.54 293.44 65.62 o -6 2 1 11941.06 12059.55 143.14 o -5 2 1 4026.42 3726.24 68.60 o -4 2 1 29506.33 30088.74 268.35 o -3 2 1 8176.50 8280.37 80.60 o -2 2 1 8586.03 9051.17 100.00 o -1 2 1 12992.05 13425.05 125.46 o 0 2 1 30974.31 28691.12 252.13 o 1 2 1 41929.70 41229.81 316.09 o 2 2 1 18992.45 19490.68 160.72 o 3 2 1 3889.57 4246.22 56.73 o 4 2 1 11495.07 12148.07 136.46 o 5 2 1 7532.25 7381.43 95.72 o 6 2 1 12466.83 13023.61 191.63 o 7 2 1 3874.87 3989.26 114.45 o 8 2 1 1480.50 1749.67 201.63 o -9 3 1 3985.17 3728.64 266.56 o -8 3 1 12625.93 11772.54 535.46 o -7 3 1 12533.59 12801.39 200.25 o -6 3 1 5889.85 6066.61 125.66 o -5 3 1 80.10 214.84 37.85 o -4 3 1 9376.86 9714.77 132.33 o -3 3 1 32555.62 32906.89 250.40 o -2 3 1 41532.21 40589.09 323.19 o -1 3 1 37702.32 37377.71 330.09 o 0 3 1 1627.90 1795.15 33.54 o 1 3 1 1084.54 1173.19 24.79 o 2 3 1 27369.88 26753.25 215.76 o 3 3 1 64487.18 65104.30 512.57 o 4 3 1 24366.01 25169.59 235.64 o 5 3 1 6625.57 6639.03 95.30 o 6 3 1 84.74 405.49 64.46 o 7 3 1 6148.69 6252.72 137.14 o 8 3 1 15754.41 15340.20 441.49 o -8 4 1 3583.92 3569.56 144.18 o -7 4 1 3301.09 3695.97 159.53 o -5 4 1 46079.48 45671.70 404.69 o -4 4 1 19345.88 18343.87 179.25 o -3 4 1 10024.89 9715.42 98.20 o -2 4 1 1384.17 1681.95 43.64 o -1 4 1 25661.36 25910.45 237.60 o 0 4 1 109114.16 100787.61 881.82 o 1 4 1 8533.54 8285.59 93.43 o 2 4 1 9216.75 9240.54 91.68 o 3 4 1 61.02 179.86 27.26 o 4 4 1 12468.72 12950.26 154.38 o 5 4 1 39749.53 38850.63 340.47 o 6 4 1 20938.90 21238.38 271.00 o 7 4 1 15653.08 15122.10 211.70 o 8 4 1 1803.54 1949.23 142.93 o -8 5 1 11606.17 11160.64 267.43 o -7 5 1 11822.28 11459.56 179.32 o -6 5 1 8345.55 8637.54 153.26 o -4 5 1 10040.08 10576.35 140.17 o -3 5 1 25111.49 25062.42 229.27 o -2 5 1 31757.53 31815.32 257.79 o -1 5 1 15020.56 14399.64 132.43 o 0 5 1 891.49 1045.33 28.17 o 1 5 1 94.84 114.25 21.06 o 2 5 1 19723.04 19308.31 159.19 o 3 5 1 41977.75 42274.80 341.15 o 4 5 1 13959.04 14118.87 168.35 o 5 5 1 7378.77 7300.38 140.67 o 6 5 1 346.40 586.02 62.55 o 7 5 1 6085.68 5775.45 131.84 o 8 5 1 14006.73 14314.08 390.49 o -8 6 1 1362.94 1301.02 92.87 o -7 6 1 354.39 347.82 63.48 o 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1411.71 1249.73 98.73 o -7 10 1 628.33 869.85 93.54 o -6 10 1 5925.38 5985.04 134.64 o -5 10 1 18610.60 19074.38 231.93 o -4 10 1 21576.77 21497.59 256.06 o -3 10 1 5834.01 5632.97 98.72 o -2 10 1 91.94 211.04 50.13 o -1 10 1 14942.08 14743.20 163.86 o 0 10 1 21148.69 21107.25 220.87 o 1 10 1 30586.78 30774.43 298.84 o 2 10 1 4467.07 4535.52 95.97 o 3 10 1 1407.59 1588.67 43.62 o 4 10 1 3562.03 3884.60 89.81 o 5 10 1 12268.21 12480.86 177.82 o 6 10 1 12792.76 12981.61 218.99 o 7 10 1 6460.19 6184.63 165.03 o -7 11 1 10236.15 9726.61 198.78 o -6 11 1 3724.57 3757.90 101.55 o -5 11 1 1646.21 1911.58 68.43 o -4 11 1 5420.26 5492.95 112.84 o -3 11 1 32123.05 30909.96 278.64 o -2 11 1 30781.82 30328.68 241.78 o -1 11 1 13413.49 13388.48 163.96 o 0 11 1 5287.73 5732.48 166.47 o 1 11 1 2285.94 2639.07 68.97 o 2 11 1 15431.56 14529.91 155.46 o 3 11 1 27310.51 26855.54 231.77 o 4 11 1 25182.33 25205.11 266.34 o 5 11 1 3410.95 3898.53 125.43 o 6 11 1 76.29 286.25 64.26 o 7 11 1 4469.08 4304.12 126.30 o -7 12 1 1170.27 1292.07 100.39 o -6 12 1 10158.81 10201.02 211.76 o -5 12 1 14970.70 14820.80 208.80 o -4 12 1 12721.13 12971.21 177.24 o -3 12 1 6734.75 6482.53 96.48 o -2 12 1 2.31 85.40 40.00 o -1 12 1 16451.57 16338.03 151.14 o 0 12 1 38452.82 38792.75 319.34 o 1 12 1 18133.77 17275.77 154.22 o 2 12 1 6165.56 5947.10 81.69 o 3 12 1 1061.34 1293.15 50.10 o 4 12 1 4653.43 4729.41 90.30 o 5 12 1 13747.65 13528.70 186.82 o 6 12 1 10916.35 10926.95 193.06 o 7 12 1 3708.96 3118.62 257.58 o -6 13 1 1914.64 2070.86 78.76 o -5 13 1 434.13 541.70 61.23 o -4 13 1 1072.91 1268.68 61.49 o -3 13 1 8639.24 8559.39 124.13 o -2 13 1 7446.02 7526.14 101.46 o -1 13 1 7320.79 7440.57 102.35 o 0 13 1 4972.07 5031.21 90.23 o 1 13 1 1164.47 1248.72 43.09 o 2 13 1 10037.92 10166.53 122.91 o 3 13 1 12004.14 11897.72 148.85 o 4 13 1 7096.38 7000.11 112.13 o 5 13 1 2176.88 2367.05 116.31 o 6 13 1 100.90 142.03 66.74 o 7 13 1 2293.92 1917.80 81.13 o -6 14 1 735.00 740.52 63.27 o -5 14 1 2792.46 2874.66 127.63 o -4 14 1 1709.38 1898.47 64.32 o -3 14 1 477.54 546.75 51.18 o -2 14 1 309.98 315.35 47.47 o -1 14 1 1988.22 2174.74 87.31 o 0 14 1 3127.53 3243.88 92.64 o 1 14 1 6271.82 6404.02 88.87 o 2 14 1 3184.12 3517.98 69.41 o 3 14 1 22.85 54.42 52.59 o 4 14 1 565.17 704.17 54.85 o 5 14 1 1195.88 1290.87 76.74 o 6 14 1 435.27 321.71 62.68 o -6 15 1 0.71 -1.75 57.94 o -5 15 1 0.03 -1.59 60.92 o -4 15 1 433.32 417.46 54.98 o -3 15 1 319.90 402.32 51.28 o -2 15 1 1.26 47.63 50.27 o -1 15 1 497.31 500.04 47.13 o 0 15 1 419.15 535.43 52.08 o 1 15 1 770.29 767.14 44.35 o 2 15 1 4.98 29.99 45.28 o 3 15 1 32.65 74.64 52.26 o 4 15 1 127.25 149.02 54.61 o 5 15 1 196.27 153.56 59.76 o 6 15 1 370.89 267.98 51.64 o -5 16 1 1082.76 1155.03 75.91 o -4 16 1 3954.15 3889.04 111.03 o -3 16 1 66.61 66.59 50.31 o -2 16 1 777.26 827.55 50.42 o -1 16 1 139.76 150.36 50.05 o 0 16 1 7338.66 7505.52 106.77 o 1 16 1 4468.43 4775.18 85.65 o 2 16 1 2728.74 2873.41 65.01 o 3 16 1 14.86 40.30 53.06 o 4 16 1 741.46 696.90 62.08 o 5 16 1 1340.87 1520.61 77.69 o -5 17 1 320.65 342.08 54.42 o -4 17 1 1399.32 1461.21 75.21 o -3 17 1 8631.30 8761.68 149.99 o -2 17 1 5225.64 5351.24 100.21 o -1 17 1 9319.52 9265.91 168.23 o 0 17 1 2647.01 2803.16 85.24 o 1 17 1 796.95 839.05 46.55 o 2 17 1 6320.01 6290.69 107.53 o 3 17 1 11039.19 10986.35 185.38 o 4 17 1 5387.09 5461.72 119.05 o 5 17 1 1734.48 1777.31 66.96 o -4 18 1 9648.30 9686.93 163.36 o -3 18 1 2425.11 2644.08 76.15 o -2 18 1 518.28 506.94 67.46 o -1 18 1 2925.75 3226.50 115.83 o 0 18 1 17251.38 17742.15 239.43 o 1 18 1 14063.67 14707.45 205.83 o 2 18 1 4227.74 4069.53 117.19 o 3 18 1 30.22 114.05 63.79 o 4 18 1 2671.35 2703.73 117.45 o -3 19 1 11763.99 11303.07 212.64 o -2 19 1 13514.33 13610.69 212.51 o -1 19 1 9690.31 9964.61 158.17 o 0 19 1 3434.55 3496.60 88.29 o 1 19 1 864.34 952.35 55.42 o 2 19 1 8113.50 8222.66 138.12 o 3 19 1 11308.82 11159.76 179.75 o -2 20 1 143.46 144.57 52.06 o -1 20 1 6526.71 6383.57 123.02 o 0 20 1 9333.57 9468.28 167.52 o 1 20 1 7812.58 7935.54 130.37 o 2 20 1 4382.44 4498.53 104.21 o -9 0 2 13938.61 12663.13 440.07 o -8 0 2 5394.63 5845.17 332.72 o -6 0 2 8670.30 8886.56 333.62 o -5 0 2 20935.26 20551.86 253.53 o -4 0 2 22249.62 21856.52 301.11 o -3 0 2 28261.86 28272.60 329.19 o -2 0 2 212.66 346.56 24.75 o -1 0 2 109.01 168.67 18.60 o 1 0 2 44336.14 43131.51 497.18 o 2 0 2 64260.30 64046.79 660.43 o 3 0 2 16322.25 16612.84 193.44 o 4 0 2 15.30 260.27 58.93 o 5 0 2 18821.50 18507.77 270.45 o 6 0 2 15784.05 15969.46 347.96 o 7 0 2 8804.98 8329.18 276.11 o 8 0 2 2481.07 2984.61 332.52 o -9 1 2 1873.38 2074.69 233.18 o -8 1 2 9090.71 9129.21 219.94 o -7 1 2 16808.22 17100.29 213.06 o -6 1 2 12550.01 12710.35 172.32 o -5 1 2 9470.20 9855.05 108.64 o -3 1 2 14581.03 15200.39 138.99 o -2 1 2 15625.07 15695.34 182.48 o -1 1 2 35552.04 34057.72 310.21 o 0 1 2 22467.16 22179.10 183.44 o 1 1 2 14435.38 14425.70 121.58 o 2 1 2 35880.15 35738.87 269.22 o 3 1 2 61143.08 59127.56 412.45 o 4 1 2 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