data_2105872 _cell_angle_alpha 90.000 _cell_angle_beta 97.635 _cell_angle_gamma 90.000 _cell_length_a 9.7098 _cell_length_b 5.8964 _cell_length_c 26.1653 _exptl_crystal_F_000 813.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file ry5058etc013sup4.hkl _cod_data_source_block etc013 #BEGIN Tags that were not found in dictionaries: _shelx_title ' etc013 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.45 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 8591.72 8601.88 276.40 o 3 0 0 6916.95 7190.97 232.11 o 4 0 0 9817.36 10605.87 342.52 o 5 0 0 2165.59 2325.78 77.57 o 6 0 0 59.53 75.71 8.05 o 7 0 0 42.41 44.81 9.78 o 8 0 0 69.96 82.01 11.55 o 9 0 0 1.89 -9.30 9.30 o 10 0 0 0.50 8.37 22.73 o 11 0 0 84.95 86.45 17.34 o 12 0 0 30.05 36.35 15.15 o 1 1 0 8411.29 8112.90 230.98 o 2 1 0 6.69 19.52 6.17 o 3 1 0 2401.37 2528.69 58.56 o 4 1 0 2950.95 3069.45 77.04 o 5 1 0 642.47 694.73 26.64 o 6 1 0 68.97 66.06 6.46 o 7 1 0 101.34 107.68 7.65 o 8 1 0 16.76 19.94 7.97 o 9 1 0 30.98 29.91 10.37 o 10 1 0 2.00 8.20 10.64 o 11 1 0 55.21 56.68 15.80 o 0 2 0 465.10 385.34 16.24 o 1 2 0 6885.05 6712.26 163.33 o 2 2 0 3397.38 3267.45 80.50 o 3 2 0 3520.72 3551.64 87.62 o 4 2 0 346.71 278.38 9.72 o 5 2 0 1240.83 1271.68 31.82 o 6 2 0 432.33 487.60 16.52 o 7 2 0 21.40 12.68 6.86 o 8 2 0 0.60 8.89 7.14 o 9 2 0 1.28 -3.29 7.97 o 10 2 0 108.12 102.62 10.51 o 11 2 0 117.03 100.09 12.63 o 1 3 0 21.38 35.88 7.04 o 2 3 0 51.30 43.26 6.98 o 3 3 0 94.85 118.24 6.79 o 4 3 0 93.16 98.46 6.56 o 5 3 0 34.91 36.19 5.94 o 6 3 0 1421.41 1414.47 41.65 o 7 3 0 1.98 5.32 7.38 o 8 3 0 75.53 103.47 10.43 o 9 3 0 164.41 186.77 12.97 o 10 3 0 0.06 -8.22 8.22 o 0 4 0 2841.40 2829.56 113.75 o 1 4 0 5749.64 5886.93 161.76 o 2 4 0 7166.10 7134.24 178.13 o 3 4 0 1769.44 1716.00 43.37 o 4 4 0 867.30 869.12 33.22 o 5 4 0 422.38 437.64 20.14 o 6 4 0 408.36 408.89 26.64 o 7 4 0 670.46 700.15 27.91 o 8 4 0 0.53 -10.49 10.49 o 9 4 0 212.41 216.85 16.56 o 10 4 0 42.33 21.44 10.59 o 1 5 0 107.17 139.68 11.61 o 2 5 0 18.38 27.25 8.41 o 3 5 0 131.34 124.19 11.75 o 4 5 0 180.97 147.22 12.55 o 5 5 0 68.95 66.84 12.99 o 6 5 0 75.01 91.69 13.01 o 7 5 0 53.47 72.77 15.36 o 8 5 0 77.80 120.83 16.65 o 0 6 0 1710.02 1743.53 75.55 o 1 6 0 1110.49 1146.89 41.06 o 2 6 0 960.07 948.68 35.81 o 3 6 0 343.69 357.86 23.86 o 4 6 0 598.58 612.48 30.61 o 5 6 0 531.42 535.17 32.51 o 6 6 0 125.27 106.35 14.14 o 1 7 0 14.90 16.21 10.02 o 2 7 0 14.66 21.67 10.10 o 3 7 0 45.89 42.35 12.81 o -11 1 1 580.81 596.90 33.73 o -10 1 1 1415.84 1419.54 51.76 o -9 1 1 2564.65 2435.34 75.04 o -8 1 1 2390.77 2248.12 68.69 o -7 1 1 2571.74 2584.31 71.06 o -6 1 1 1316.02 1350.74 33.34 o -5 1 1 239.25 247.94 9.08 o -4 1 1 2300.26 2373.45 55.60 o -3 1 1 118.05 133.75 5.96 o -2 1 1 387.19 374.96 11.09 o -1 1 1 120.44 132.01 8.58 o 0 1 1 3950.08 3793.34 100.95 o 1 1 1 638.80 683.35 17.54 o 2 1 1 4.05 7.75 4.66 o 3 1 1 67.72 104.70 6.41 o 4 1 1 2446.99 2187.61 55.40 o 5 1 1 4806.83 4913.41 131.87 o 6 1 1 1674.11 1572.62 41.45 o 7 1 1 4292.71 4384.78 117.67 o 8 1 1 1808.58 1771.93 50.99 o 9 1 1 1090.03 1058.48 36.26 o 10 1 1 1341.09 1300.32 43.13 o 11 1 1 567.99 577.21 26.59 o -11 2 1 6.61 -1.60 8.71 o -10 2 1 4.81 6.16 8.46 o -9 2 1 18.92 20.67 9.51 o -8 2 1 212.51 217.04 12.06 o -7 2 1 503.23 427.02 42.14 o -6 2 1 68.47 72.81 6.80 o -5 2 1 54.54 38.16 5.68 o -4 2 1 13.77 17.00 4.53 o -3 2 1 223.31 267.30 12.55 o -2 2 1 181.49 185.68 7.57 o -1 2 1 2938.88 3327.45 101.02 o 0 2 1 3.32 7.66 5.05 o 1 2 1 14.31 34.18 4.87 o 2 2 1 68.41 54.39 5.28 o 3 2 1 1082.10 1131.55 28.30 o 4 2 1 14.14 20.97 6.15 o 5 2 1 199.49 182.97 7.82 o 6 2 1 324.86 301.69 12.16 o 7 2 1 31.61 31.40 7.13 o 8 2 1 78.64 76.84 9.38 o 9 2 1 116.93 120.32 10.75 o 10 2 1 3.38 -2.94 8.11 o 11 2 1 8.04 8.52 8.93 o -11 3 1 1429.39 1457.28 69.27 o -10 3 1 594.26 577.53 23.97 o -9 3 1 1477.58 1476.73 48.13 o -8 3 1 907.99 938.17 30.42 o -7 3 1 987.95 977.59 30.94 o -6 3 1 968.07 905.43 41.80 o -5 3 1 72.22 63.19 7.05 o -4 3 1 670.79 712.12 20.04 o -3 3 1 1232.49 1287.83 32.27 o -2 3 1 4303.65 4776.37 119.70 o -1 3 1 101.67 81.18 8.46 o 0 3 1 734.67 692.36 26.93 o 1 3 1 1253.80 1258.15 34.43 o 2 3 1 839.83 808.95 21.86 o 3 3 1 2753.63 2684.77 63.68 o 4 3 1 1653.17 1642.78 45.28 o 5 3 1 2806.02 2659.00 67.93 o 6 3 1 4718.76 4617.99 135.10 o 7 3 1 1204.70 1228.41 37.38 o 8 3 1 2453.29 2381.40 66.92 o 9 3 1 504.84 468.55 20.86 o 10 3 1 959.24 957.59 45.99 o -10 4 1 12.02 22.97 10.53 o -9 4 1 13.40 8.07 16.88 o -8 4 1 2.13 1.02 8.86 o -7 4 1 4.64 23.64 9.11 o -6 4 1 1143.09 1233.60 42.07 o -5 4 1 0.06 1.12 8.28 o -4 4 1 148.86 171.32 12.87 o -3 4 1 389.01 390.43 13.93 o -2 4 1 261.26 286.84 15.06 o -1 4 1 246.24 277.03 12.62 o 0 4 1 4.46 6.53 7.38 o 1 4 1 1176.89 1275.69 39.48 o 2 4 1 79.23 93.24 11.26 o 3 4 1 67.04 69.18 6.95 o 4 4 1 152.85 123.45 9.43 o 5 4 1 18.41 7.13 8.40 o 6 4 1 44.64 29.14 8.97 o 7 4 1 30.18 39.60 9.65 o 8 4 1 79.82 68.67 12.07 o 9 4 1 8.76 16.16 11.47 o 10 4 1 6.40 9.14 10.19 o -8 5 1 887.24 923.91 39.89 o -7 5 1 402.42 418.70 27.10 o -6 5 1 126.16 147.61 17.68 o -5 5 1 84.75 110.95 13.64 o -4 5 1 31.04 35.69 9.39 o -3 5 1 113.33 98.15 11.11 o -2 5 1 506.20 512.87 26.55 o -1 5 1 10.58 15.48 8.42 o 0 5 1 67.14 69.15 9.61 o 1 5 1 5.21 -3.97 7.94 o 2 5 1 299.06 324.18 16.28 o 3 5 1 2139.27 2205.04 70.51 o 4 5 1 1077.72 1073.53 38.22 o 5 5 1 1245.78 1234.51 55.83 o 6 5 1 1817.50 1852.26 79.85 o 7 5 1 1218.77 1236.64 49.31 o 8 5 1 531.91 560.21 42.15 o -7 6 1 3.74 10.89 17.79 o -6 6 1 1.62 -8.82 11.74 o -5 6 1 3.46 9.95 11.10 o -4 6 1 10.12 8.56 11.22 o -3 6 1 13.77 5.19 8.30 o -2 6 1 31.66 19.12 9.69 o -1 6 1 67.79 68.58 11.23 o 0 6 1 1.10 5.84 8.79 o 1 6 1 73.99 80.54 10.73 o 2 6 1 11.54 -1.23 9.32 o 3 6 1 44.16 51.25 13.12 o 4 6 1 46.58 59.10 12.78 o 5 6 1 0.01 -2.33 10.72 o 6 6 1 171.65 173.07 16.98 o -3 7 1 80.13 77.66 13.72 o -2 7 1 80.09 85.63 12.12 o -1 7 1 196.28 199.56 19.63 o 0 7 1 489.45 519.56 45.03 o 1 7 1 211.85 200.82 15.62 o 2 7 1 446.09 539.13 34.79 o 3 7 1 574.73 606.15 30.77 o -12 0 2 0.15 -7.26 13.74 o -11 0 2 603.02 617.85 45.59 o -10 0 2 36.30 11.30 13.24 o -9 0 2 39.42 36.89 13.25 o -8 0 2 3875.30 4028.76 187.98 o -7 0 2 553.25 565.05 27.97 o -6 0 2 378.91 372.98 17.06 o -5 0 2 10142.73 10603.63 342.76 o -4 0 2 9734.22 10002.86 322.71 o -3 0 2 16843.14 17002.06 1069.91 o -2 0 2 1849.67 1749.82 57.76 o -1 0 2 6305.94 6335.68 232.84 o 1 0 2 2086.08 2195.03 71.21 o 2 0 2 5611.10 6021.39 229.02 o 3 0 2 21264.12 21382.01 966.57 o 4 0 2 2302.89 2450.61 81.01 o 5 0 2 311.80 357.12 15.99 o 6 0 2 270.11 334.94 15.66 o 7 0 2 118.44 124.95 14.30 o 8 0 2 754.73 793.93 44.81 o 9 0 2 1421.40 1336.57 49.16 o 10 0 2 0.52 1.96 38.67 o 11 0 2 1204.42 1171.66 61.96 o -11 1 2 50.68 42.55 10.70 o -10 1 2 9.27 15.47 8.45 o -9 1 2 307.11 310.10 25.59 o -8 1 2 73.29 55.57 9.92 o -7 1 2 655.09 692.46 19.81 o -6 1 2 1216.33 1228.85 30.80 o -5 1 2 3.28 7.15 4.16 o -4 1 2 688.76 693.42 18.52 o -3 1 2 3674.16 3885.60 95.34 o -2 1 2 1411.11 1474.82 37.39 o -1 1 2 984.82 926.09 22.72 o 0 1 2 19.20 11.27 4.51 o 1 1 2 344.43 355.40 11.06 o 2 1 2 431.20 460.98 14.09 o 3 1 2 62.76 56.51 5.52 o 4 1 2 874.83 900.36 45.19 o 5 1 2 1187.17 1210.57 42.23 o 6 1 2 4.77 6.72 5.38 o 7 1 2 11.40 5.36 5.80 o 8 1 2 550.75 585.66 21.02 o 9 1 2 113.78 95.21 10.13 o 10 1 2 70.67 71.27 9.66 o 11 1 2 202.97 210.64 15.54 o -11 2 2 88.84 91.61 12.78 o -10 2 2 861.08 806.10 33.27 o -9 2 2 164.89 164.50 16.73 o -8 2 2 260.79 270.70 13.51 o -7 2 2 424.30 386.46 15.85 o -6 2 2 2892.16 2832.08 77.41 o -5 2 2 3937.88 3869.10 89.62 o -4 2 2 1123.80 922.33 22.59 o -3 2 2 3776.61 3527.68 81.52 o -2 2 2 2060.63 1905.03 42.84 o -1 2 2 4352.32 4150.99 117.90 o 0 2 2 388.73 313.13 12.42 o 1 2 2 571.54 465.46 13.81 o 2 2 2 301.17 220.21 8.40 o 3 2 2 172.90 165.73 7.35 o 4 2 2 1431.85 1508.88 39.11 o 5 2 2 321.07 345.95 12.79 o 6 2 2 501.13 546.93 17.85 o 7 2 2 38.69 59.44 9.80 o 8 2 2 404.29 410.53 18.51 o 9 2 2 191.04 173.77 13.98 o 10 2 2 210.64 185.77 13.24 o 11 2 2 194.44 205.55 16.66 o -11 3 2 0.82 3.06 10.14 o -10 3 2 6.28 -5.49 9.28 o -9 3 2 51.01 55.75 10.54 o -8 3 2 1.90 9.35 7.36 o -7 3 2 167.26 169.23 12.45 o -6 3 2 412.92 410.47 17.74 o -5 3 2 29.64 24.28 5.77 o -4 3 2 722.57 736.23 20.37 o -3 3 2 1612.73 1885.26 45.66 o -2 3 2 14.26 12.44 5.57 o -1 3 2 704.88 782.80 23.10 o 0 3 2 24.36 38.54 5.83 o 1 3 2 2090.08 2390.26 56.60 o 2 3 2 30.25 20.08 4.99 o 3 3 2 718.51 807.88 23.32 o 4 3 2 10.34 12.04 4.95 o 5 3 2 0.14 4.10 5.98 o 6 3 2 151.65 137.28 9.84 o 7 3 2 616.97 606.39 22.08 o 8 3 2 3.03 -4.74 7.28 o 9 3 2 77.12 89.24 10.43 o 10 3 2 27.27 21.95 9.02 o -10 4 2 85.84 84.49 12.29 o -9 4 2 137.47 136.06 12.80 o -8 4 2 48.19 49.35 10.21 o -7 4 2 877.76 906.80 33.43 o -6 4 2 3470.68 3443.41 105.21 o -5 4 2 2366.31 2407.94 73.69 o -4 4 2 4452.61 4495.67 122.27 o -3 4 2 3069.85 3033.72 77.55 o -2 4 2 7014.12 6851.15 170.94 o -1 4 2 4158.93 4039.26 102.30 o 0 4 2 1588.10 1383.42 44.76 o 1 4 2 1658.56 1557.90 46.83 o 2 4 2 2345.89 2380.24 79.96 o 3 4 2 238.23 215.61 10.16 o 4 4 2 3.58 12.14 6.29 o 5 4 2 39.90 44.22 9.04 o 6 4 2 15.52 14.88 8.56 o 7 4 2 10.71 21.51 8.91 o 8 4 2 47.56 42.95 10.26 o 9 4 2 129.32 135.86 14.11 o -8 5 2 6.53 -6.48 10.54 o -7 5 2 170.89 171.48 15.91 o -6 5 2 0.37 8.77 10.61 o -5 5 2 224.55 230.27 17.59 o -4 5 2 550.72 533.33 23.63 o -3 5 2 524.18 559.88 31.64 o -2 5 2 40.01 49.70 9.00 o -1 5 2 248.42 235.55 13.85 o 0 5 2 51.45 50.13 9.10 o 1 5 2 506.42 496.46 20.75 o 2 5 2 371.81 363.60 17.23 o 3 5 2 348.95 352.05 21.82 o 4 5 2 10.54 9.59 10.27 o 5 5 2 60.76 82.35 12.69 o 6 5 2 60.21 69.03 12.38 o 7 5 2 83.42 87.80 13.13 o 8 5 2 6.58 12.22 10.75 o -7 6 2 596.04 658.13 35.15 o -6 6 2 282.51 327.70 21.72 o -5 6 2 1093.30 952.97 239.25 o -4 6 2 2167.58 2327.28 84.90 o -3 6 2 5137.86 4802.10 200.92 o -2 6 2 1091.82 1122.79 47.59 o -1 6 2 1332.68 1253.76 44.95 o 0 6 2 956.19 1009.45 34.42 o 1 6 2 1412.31 1344.24 42.94 o 2 6 2 116.94 132.81 12.80 o 3 6 2 2.99 -6.96 8.14 o 4 6 2 61.87 48.45 12.40 o 5 6 2 112.46 113.17 14.13 o 6 6 2 71.20 51.58 12.41 o -3 7 2 24.08 17.60 10.06 o -2 7 2 0.82 7.81 9.47 o -1 7 2 1.83 -8.44 9.53 o 0 7 2 41.30 65.39 12.50 o 1 7 2 104.17 128.42 14.61 o 2 7 2 20.92 10.53 10.00 o 3 7 2 2.14 11.89 11.23 o -11 1 3 38.56 41.04 10.77 o -10 1 3 122.47 112.41 13.53 o -9 1 3 397.24 358.37 17.19 o -8 1 3 40.28 43.30 8.55 o -7 1 3 141.72 167.02 9.09 o -6 1 3 3.79 2.46 4.14 o -5 1 3 34.56 41.06 4.89 o -4 1 3 2273.12 2464.80 57.46 o -3 1 3 415.32 434.79 13.79 o -2 1 3 191.17 239.42 8.58 o -1 1 3 4699.66 4669.48 113.63 o 0 1 3 14634.59 15431.34 707.92 o 1 1 3 11341.76 11265.57 321.02 o 2 1 3 25107.36 23437.21 1475.14 o 3 1 3 5139.15 4853.55 119.49 o 4 1 3 10422.52 10432.18 255.41 o 5 1 3 3808.25 3804.63 93.96 o 6 1 3 1309.98 1304.48 35.12 o 7 1 3 1434.93 1413.63 41.05 o 8 1 3 335.19 369.22 15.58 o 9 1 3 151.94 148.59 11.70 o 10 1 3 110.59 123.79 11.19 o 11 1 3 68.26 80.69 11.54 o -11 2 3 0.19 -4.04 8.58 o -10 2 3 107.95 95.39 10.77 o -9 2 3 827.52 741.56 54.09 o -8 2 3 113.54 102.28 9.37 o -7 2 3 0.47 -5.46 6.49 o -6 2 3 493.56 504.69 15.72 o -5 2 3 1155.57 1284.00 34.30 o -4 2 3 21.08 9.79 6.02 o -3 2 3 369.69 437.31 19.38 o -2 2 3 128.91 162.04 6.63 o -1 2 3 830.99 758.13 22.19 o 0 2 3 108.32 118.09 6.95 o 1 2 3 585.32 508.50 23.85 o 2 2 3 700.95 829.09 21.87 o 3 2 3 391.33 401.14 15.74 o 4 2 3 205.99 230.95 8.91 o 5 2 3 51.96 49.00 6.22 o 6 2 3 66.59 67.37 6.91 o 7 2 3 1.26 3.09 6.08 o 8 2 3 438.56 446.99 24.68 o 9 2 3 15.52 19.73 8.21 o 10 2 3 2.95 3.10 8.43 o 11 2 3 0.01 -2.50 8.58 o -11 3 3 539.06 549.21 27.00 o -10 3 3 496.70 432.02 38.31 o -9 3 3 6.84 13.84 8.43 o -8 3 3 6.74 8.12 7.47 o -7 3 3 566.25 608.34 21.86 o -6 3 3 13.74 12.50 6.77 o -5 3 3 678.23 692.44 24.84 o -4 3 3 75.65 101.55 6.42 o -3 3 3 1016.79 1070.74 27.60 o -2 3 3 2444.58 2547.95 65.29 o -1 3 3 1774.72 1807.36 47.49 o 0 3 3 6481.48 6972.42 173.23 o 1 3 3 5839.77 6207.94 153.26 o 2 3 3 2716.32 2592.97 61.51 o 3 3 3 4929.44 5101.88 118.28 o 4 3 3 1484.16 1403.40 35.19 o 5 3 3 2699.99 2589.25 66.51 o 6 3 3 872.08 854.06 31.01 o 7 3 3 2371.31 2346.84 65.81 o 8 3 3 517.08 542.02 20.72 o 9 3 3 576.52 620.16 25.30 o 10 3 3 84.77 72.95 12.35 o -10 4 3 16.64 30.05 10.97 o -9 4 3 101.00 102.33 11.79 o -8 4 3 31.53 23.44 9.49 o -7 4 3 17.73 25.95 9.25 o -6 4 3 303.31 301.27 17.38 o -5 4 3 27.60 25.55 7.52 o -4 4 3 5.71 7.48 7.06 o -3 4 3 396.99 415.54 14.57 o -2 4 3 93.73 99.92 9.35 o -1 4 3 24.03 21.23 7.61 o 0 4 3 14.88 0.72 5.67 o 1 4 3 27.40 25.97 7.85 o 2 4 3 109.28 127.23 9.89 o 3 4 3 14.90 13.21 5.74 o 4 4 3 158.32 154.80 9.47 o 5 4 3 234.57 195.81 13.11 o 6 4 3 351.49 328.36 17.16 o 7 4 3 12.58 20.23 9.15 o 8 4 3 360.38 417.16 20.42 o 9 4 3 15.95 3.24 9.99 o -8 5 3 388.37 450.73 25.53 o -7 5 3 15.88 17.06 10.79 o -6 5 3 108.56 99.31 13.81 o -5 5 3 246.86 238.85 39.48 o -4 5 3 58.53 52.42 13.86 o -3 5 3 60.44 54.79 9.00 o -2 5 3 159.42 174.53 13.47 o -1 5 3 96.98 107.25 10.85 o 0 5 3 39.47 43.61 8.91 o 1 5 3 820.21 831.64 29.11 o 2 5 3 3447.65 3592.21 110.66 o 3 5 3 2508.81 2494.88 67.20 o 4 5 3 1976.01 2114.75 104.94 o 5 5 3 1812.13 1820.16 67.41 o 6 5 3 2722.78 2650.91 109.78 o 7 5 3 456.65 449.46 24.77 o 8 5 3 476.12 461.66 25.55 o -7 6 3 100.94 114.94 14.72 o -6 6 3 198.53 238.40 22.79 o -5 6 3 102.53 105.15 14.12 o -4 6 3 156.55 163.21 16.44 o -3 6 3 15.70 9.27 8.59 o -2 6 3 77.12 77.65 11.23 o -1 6 3 3.48 5.88 9.28 o 0 6 3 1.44 -8.32 8.32 o 1 6 3 143.30 123.77 11.91 o 2 6 3 3.23 -0.92 9.15 o 3 6 3 15.03 17.24 8.49 o 4 6 3 6.81 35.49 11.27 o 5 6 3 97.87 93.05 13.70 o 6 6 3 11.89 7.81 10.97 o -3 7 3 63.46 90.69 12.23 o -2 7 3 310.77 352.24 38.62 o -1 7 3 335.28 380.50 33.53 o 0 7 3 418.74 388.73 22.87 o 1 7 3 596.84 603.61 29.91 o 2 7 3 621.05 643.73 28.37 o 3 7 3 785.16 779.31 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