data_2019586 _cell_angle_alpha 90.000 _cell_angle_beta 100.966 _cell_angle_gamma 90.000 _cell_length_a 13.9098 _cell_length_b 10.1293 _cell_length_c 19.4850 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7769 _cod_data_source_file sk3550IIIsup2.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa1412 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 260.88 _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 4 0 0 17.73 309.21 118.25 o 6 0 0 291.32 489.00 55.22 o 7 0 0 764.01 730.64 52.61 o 8 0 0 248.37 273.34 49.12 o 9 0 0 497.23 555.39 54.47 o 10 0 0 1732.86 1576.11 66.68 o 11 0 0 17.04 160.97 50.38 o 12 0 0 8.61 87.52 64.15 o 13 0 0 253.65 367.18 66.23 o 14 0 0 200.23 151.14 63.93 o 15 0 0 84.76 79.26 75.16 o 16 0 0 268.30 279.07 78.51 o 17 0 0 16.57 44.91 31.41 o 2 1 0 2528.18 2846.45 164.82 o 3 1 0 11320.08 11177.90 272.45 o 4 1 0 175.37 193.04 93.32 o 5 1 0 405.24 374.03 77.62 o 6 1 0 24.31 4.39 68.61 o 7 1 0 1051.52 1148.95 74.05 o 8 1 0 313.00 327.89 63.26 o 9 1 0 56.48 74.39 27.35 o 10 1 0 427.82 453.28 50.75 o 11 1 0 909.84 853.94 41.23 o 12 1 0 17.43 4.19 42.70 o 13 1 0 33.33 61.74 42.47 o 14 1 0 3.36 -0.03 44.50 o 15 1 0 248.87 328.38 55.22 o 16 1 0 0.71 2.87 54.44 o 17 1 0 0.00 39.91 30.10 o 0 2 0 2890.23 2361.53 82.90 o 1 2 0 11679.52 12249.26 818.72 o 2 2 0 10494.62 11043.85 418.12 o 3 2 0 19.41 18.52 87.01 o 4 2 0 1280.94 1111.35 79.48 o 5 2 0 290.78 288.60 106.42 o 6 2 0 247.07 280.04 100.76 o 7 2 0 3279.23 3885.02 131.35 o 8 2 0 8.12 -5.38 55.06 o 9 2 0 117.58 147.20 82.16 o 10 2 0 221.66 192.10 29.48 o 11 2 0 244.56 212.56 82.53 o 12 2 0 171.13 175.75 35.62 o 13 2 0 155.53 164.17 40.71 o 14 2 0 117.55 138.01 46.61 o 15 2 0 89.68 81.48 45.80 o 16 2 0 40.40 33.60 32.02 o 17 2 0 132.35 160.45 33.86 o 1 3 0 2425.00 2016.52 70.62 o 2 3 0 2103.80 2017.57 66.16 o 3 3 0 858.42 1110.52 95.55 o 4 3 0 2647.49 3035.81 106.41 o 5 3 0 44.26 42.62 61.37 o 6 3 0 576.18 580.17 108.28 o 7 3 0 39.46 38.33 90.64 o 8 3 0 0.08 39.29 83.27 o 9 3 0 329.31 346.12 91.01 o 10 3 0 74.91 99.30 53.42 o 11 3 0 31.63 89.60 94.96 o 12 3 0 622.61 499.63 86.62 o 13 3 0 244.46 273.27 43.57 o 14 3 0 11.97 -5.40 42.95 o 15 3 0 3.43 13.43 28.65 o 16 3 0 3.28 25.32 20.98 o 17 3 0 160.18 159.72 23.71 o 0 4 0 2012.03 2038.40 55.81 o 1 4 0 2082.54 2166.43 39.03 o 2 4 0 356.68 396.65 53.80 o 3 4 0 829.21 898.31 85.51 o 4 4 0 9.32 197.88 45.82 o 5 4 0 2172.40 2648.66 84.45 o 6 4 0 72.85 71.29 64.22 o 7 4 0 612.86 677.73 90.34 o 8 4 0 4.86 44.73 81.86 o 9 4 0 62.85 47.11 90.20 o 10 4 0 0.93 42.79 92.87 o 11 4 0 72.38 66.60 100.91 o 12 4 0 1.27 22.31 33.78 o 13 4 0 1.16 4.81 42.25 o 14 4 0 246.22 234.21 31.59 o 15 4 0 14.23 10.42 20.76 o 16 4 0 377.14 366.05 36.84 o 1 5 0 138.62 106.58 24.07 o 2 5 0 0.10 16.21 23.10 o 3 5 0 38.87 23.81 53.73 o 4 5 0 1105.75 1027.13 99.13 o 5 5 0 9.06 35.27 111.18 o 6 5 0 298.94 302.14 119.96 o 7 5 0 105.65 87.52 65.27 o 8 5 0 98.12 110.36 72.86 o 9 5 0 206.07 290.16 87.14 o 10 5 0 0.11 15.26 84.24 o 11 5 0 11.23 37.95 86.77 o 12 5 0 49.19 42.19 49.25 o 13 5 0 105.64 67.52 30.41 o 14 5 0 11.18 20.70 21.29 o 15 5 0 76.50 85.89 23.50 o 16 5 0 54.29 72.68 45.32 o 0 6 0 286.85 307.27 32.60 o 1 6 0 884.34 930.44 26.57 o 2 6 0 912.59 905.83 85.40 o 3 6 0 425.51 428.90 24.19 o 4 6 0 416.38 457.28 25.37 o 5 6 0 93.13 126.81 104.71 o 6 6 0 104.67 106.42 139.01 o 13 6 0 118.44 51.27 35.65 o 14 6 0 35.20 -6.77 42.72 o 15 6 0 22.45 35.87 46.81 o 1 7 0 692.10 704.09 108.17 o 2 7 0 443.15 412.02 22.78 o 3 7 0 224.37 257.05 22.12 o 4 7 0 30.53 26.96 21.83 o 5 7 0 2814.41 2677.21 65.97 o 6 7 0 126.51 137.24 25.57 o 7 7 0 212.85 245.73 26.87 o 8 7 0 898.37 863.11 30.21 o 9 7 0 116.71 144.52 26.64 o 10 7 0 26.01 55.00 26.57 o 11 7 0 0.13 27.68 25.75 o 12 7 0 3.56 19.72 25.67 o 13 7 0 69.16 50.46 36.84 o 14 7 0 2.60 33.41 23.78 o 0 8 0 74.77 98.75 29.32 o 1 8 0 4.39 -0.25 21.22 o 2 8 0 0.06 7.51 20.43 o 3 8 0 731.78 669.85 48.63 o 4 8 0 25.01 69.33 22.23 o 5 8 0 12.82 18.10 22.51 o 6 8 0 1227.30 1231.00 31.45 o 7 8 0 90.46 81.19 24.78 o 8 8 0 8.53 64.60 24.41 o 9 8 0 0.04 18.83 25.15 o 10 8 0 126.22 127.63 26.05 o 11 8 0 36.98 61.69 25.82 o 12 8 0 81.65 124.80 27.24 o 13 8 0 0.00 17.08 22.31 o 1 9 0 175.48 141.35 23.85 o 2 9 0 0.22 -2.68 22.85 o 3 9 0 120.96 155.78 23.02 o 4 9 0 43.18 47.45 22.84 o 5 9 0 398.73 320.10 28.56 o 6 9 0 623.27 536.22 56.26 o 7 9 0 34.44 17.34 24.48 o 8 9 0 101.56 107.16 24.78 o 9 9 0 0.05 0.60 25.30 o 10 9 0 33.26 30.88 26.87 o 11 9 0 31.66 28.73 26.94 o 12 9 0 38.74 82.68 27.61 o 0 10 0 169.20 162.23 32.15 o 1 10 0 452.52 448.96 35.05 o 2 10 0 227.39 243.85 22.32 o 3 10 0 0.21 27.28 24.36 o 4 10 0 214.39 185.75 27.34 o 5 10 0 0.09 14.61 24.74 o 6 10 0 9.87 5.68 26.43 o 7 10 0 12.90 41.60 25.97 o 8 10 0 23.90 27.46 25.45 o 9 10 0 6.15 9.67 26.79 o 10 10 0 1.47 28.73 27.91 o 11 10 0 12.58 54.62 28.20 o 1 11 0 28.37 19.49 24.53 o 2 11 0 1.85 9.82 25.69 o 3 11 0 1.52 14.89 25.91 o 4 11 0 25.72 59.21 27.49 o 5 11 0 11.51 40.28 26.83 o 6 11 0 30.29 46.43 25.17 o 7 11 0 90.22 97.04 28.35 o 8 11 0 15.10 33.79 29.40 o 9 11 0 69.81 82.98 29.40 o 0 12 0 42.19 71.29 36.09 o 1 12 0 27.76 48.83 44.20 o 2 12 0 8.21 12.04 28.52 o 3 12 0 37.29 49.55 26.93 o 4 12 0 0.25 32.62 25.85 o 5 12 0 7.74 26.78 28.80 o 6 12 0 168.18 245.68 30.50 o -17 1 1 50.22 117.45 73.15 o -16 1 1 28.04 36.51 49.98 o -15 1 1 205.28 208.50 47.45 o -14 1 1 3.00 47.10 70.07 o -13 1 1 379.38 392.35 48.68 o -12 1 1 902.85 1015.04 48.58 o -11 1 1 7.56 12.21 40.98 o -10 1 1 411.27 435.02 42.42 o -9 1 1 264.75 243.48 37.38 o -8 1 1 12.41 24.84 34.12 o -7 1 1 0.06 6.03 35.35 o -6 1 1 3719.34 3139.17 288.07 o -5 1 1 390.65 342.89 66.90 o -4 1 1 2360.64 2325.93 183.00 o -3 1 1 73.92 71.40 84.98 o -2 1 1 798.12 802.36 116.09 o -1 1 1 4602.36 4793.38 134.95 o 0 1 1 9129.94 10013.10 174.59 o 1 1 1 1058.05 1161.82 76.58 o 5 1 1 1041.88 989.02 63.48 o 6 1 1 2448.52 1998.06 76.06 o 7 1 1 166.48 163.13 58.12 o 8 1 1 79.02 69.71 39.82 o 9 1 1 1511.89 1540.54 70.03 o 10 1 1 153.21 144.97 59.09 o 11 1 1 17.57 15.29 35.09 o 12 1 1 1092.23 964.03 113.60 o 13 1 1 469.90 537.17 49.75 o 14 1 1 193.54 234.73 46.92 o 15 1 1 117.24 137.71 21.46 o 16 1 1 141.77 133.65 22.81 o 17 1 1 9.68 55.10 30.33 o -17 2 1 12.40 27.32 56.79 o -16 2 1 100.61 148.41 59.15 o -15 2 1 4.82 72.43 46.18 o -14 2 1 46.60 32.10 44.60 o -13 2 1 851.55 750.62 67.42 o -12 2 1 46.07 71.19 37.37 o -11 2 1 26.99 40.74 39.64 o -10 2 1 460.88 430.43 38.66 o -9 2 1 45.16 80.93 29.42 o -8 2 1 38.53 56.71 80.89 o -7 2 1 2554.32 3018.86 123.46 o -6 2 1 182.95 202.49 90.87 o -5 2 1 382.70 378.19 58.40 o -4 2 1 791.68 774.81 76.28 o -3 2 1 550.04 546.90 83.13 o -2 2 1 9047.38 9695.61 518.03 o -1 2 1 1129.00 1213.92 80.71 o 0 2 1 1949.12 2053.52 114.42 o 1 2 1 1.78 14.07 46.96 o 4 2 1 17.65 17.04 135.07 o 5 2 1 705.81 779.31 129.64 o 6 2 1 928.80 893.17 102.77 o 7 2 1 997.27 1050.20 100.69 o 8 2 1 100.72 137.93 54.68 o 9 2 1 64.96 79.33 74.42 o 10 2 1 588.45 663.29 84.91 o 11 2 1 604.97 612.34 52.47 o 12 2 1 120.58 127.79 37.66 o 13 2 1 6.74 6.18 37.59 o 14 2 1 179.11 208.68 27.21 o 15 2 1 2.29 27.18 19.48 o 16 2 1 68.04 66.31 21.25 o 17 2 1 37.00 23.75 33.31 o -17 3 1 21.21 24.40 33.32 o -16 3 1 4.60 52.29 50.30 o -15 3 1 26.95 19.15 52.78 o -14 3 1 14.06 61.12 34.98 o -13 3 1 61.48 86.64 40.92 o -12 3 1 48.68 40.70 35.81 o -11 3 1 3.89 39.46 33.38 o -10 3 1 3.87 4.73 33.45 o -9 3 1 271.88 309.06 82.68 o -8 3 1 38.08 47.85 81.64 o -7 3 1 0.99 29.92 88.33 o -6 3 1 610.17 622.40 59.64 o -5 3 1 205.00 209.49 64.80 o -4 3 1 1445.28 1531.91 76.47 o -3 3 1 1422.75 1546.54 162.64 o -2 3 1 67.46 85.01 34.78 o -1 3 1 302.21 327.50 32.85 o 0 3 1 3.15 1.71 41.30 o 1 3 1 118.78 95.16 28.70 o 2 3 1 434.32 383.30 32.11 o 5 3 1 136.98 131.42 121.00 o 6 3 1 2490.78 2552.86 165.88 o 7 3 1 153.48 147.35 107.31 o 8 3 1 219.58 199.96 93.92 o 9 3 1 570.85 665.97 104.56 o 10 3 1 207.39 234.77 59.17 o 11 3 1 81.75 73.67 102.85 o 12 3 1 17.95 33.64 96.67 o 13 3 1 235.10 209.30 28.49 o 14 3 1 15.08 30.97 20.14 o 15 3 1 13.56 9.69 19.54 o 16 3 1 3.56 25.96 32.79 o -16 4 1 18.91 22.32 34.16 o -15 4 1 269.53 365.54 57.23 o -14 4 1 62.00 54.59 42.47 o -13 4 1 202.03 157.30 47.07 o -12 4 1 119.45 141.66 35.51 o -11 4 1 73.40 65.14 29.92 o -10 4 1 93.38 122.27 79.48 o -9 4 1 531.62 543.78 83.05 o -8 4 1 184.03 214.33 73.90 o -7 4 1 91.84 77.52 44.71 o -6 4 1 109.94 116.89 50.23 o -5 4 1 1767.93 2000.77 71.18 o -4 4 1 103.26 90.03 41.99 o -3 4 1 1483.16 1344.05 64.63 o -2 4 1 114.21 104.26 27.89 o -1 4 1 801.80 829.47 46.36 o 0 4 1 542.33 432.74 41.82 o 1 4 1 233.39 218.79 24.21 o 2 4 1 1909.24 1799.48 401.45 o 3 4 1 0.14 7.53 26.94 o 8 4 1 20.89 32.97 96.07 o 9 4 1 195.87 180.02 104.71 o 10 4 1 236.39 228.09 110.14 o 11 4 1 120.05 170.46 46.80 o 12 4 1 96.32 86.74 44.68 o 13 4 1 102.50 105.24 19.42 o 14 4 1 14.09 26.99 21.24 o 15 4 1 14.80 39.89 20.25 o 16 4 1 143.64 138.68 23.61 o -16 5 1 109.83 112.17 24.39 o -15 5 1 187.73 195.94 36.29 o -14 5 1 75.35 119.61 41.76 o -13 5 1 544.03 463.82 74.20 o -12 5 1 0.81 -12.73 34.08 o -11 5 1 26.59 33.41 28.81 o -10 5 1 279.32 294.47 84.39 o -9 5 1 25.62 49.12 68.17 o -8 5 1 25.49 41.30 59.09 o -7 5 1 121.02 128.79 44.60 o -6 5 1 22.70 19.80 39.08 o -5 5 1 574.07 615.13 45.51 o -4 5 1 83.02 86.24 34.25 o -3 5 1 1908.86 1767.02 88.45 o -2 5 1 3751.01 4003.65 79.40 o -1 5 1 3699.97 4060.06 69.13 o 0 5 1 776.02 766.48 120.86 o 1 5 1 1945.49 2067.92 67.65 o 2 5 1 208.88 233.84 23.96 o 3 5 1 44.75 38.53 23.24 o 4 5 1 914.94 940.89 44.13 o 5 5 1 87.00 122.57 25.08 o 11 5 1 85.75 128.45 25.08 o 12 5 1 152.53 96.82 25.53 o 13 5 1 28.59 27.91 26.94 o 14 5 1 58.85 100.94 22.08 o 15 5 1 56.41 46.39 24.63 o -15 6 1 0.21 77.99 50.23 o -14 6 1 70.79 93.99 45.62 o -13 6 1 11.33 13.54 40.63 o -12 6 1 96.22 76.50 38.85 o -9 6 1 355.09 363.46 73.00 o -8 6 1 11.59 17.12 56.71 o -7 6 1 837.75 815.41 67.72 o -6 6 1 179.33 190.96 105.38 o -5 6 1 4.26 14.21 79.33 o -4 6 1 294.05 297.38 63.78 o -3 6 1 5.36 -6.85 46.29 o -2 6 1 541.75 482.38 42.05 o -1 6 1 108.70 108.18 20.08 o 0 6 1 42.91 37.14 20.99 o 1 6 1 13.55 26.13 21.21 o 2 6 1 71.01 72.47 19.89 o 3 6 1 135.76 105.25 20.38 o 4 6 1 464.38 475.17 27.13 o 5 6 1 330.47 249.26 26.64 o 6 6 1 32.28 55.89 23.89 o 7 6 1 212.90 210.46 26.12 o 8 6 1 265.70 260.69 26.05 o 9 6 1 393.19 385.64 26.87 o 10 6 1 39.86 54.77 25.38 o 11 6 1 161.19 117.43 26.05 o 14 6 1 0.05 38.18 40.41 o 15 6 1 4.76 17.64 45.99 o -14 7 1 91.75 126.61 24.60 o -13 7 1 147.81 150.29 22.76 o -12 7 1 460.41 391.14 38.92 o -7 7 1 754.55 792.41 142.36 o -6 7 1 97.89 114.23 111.85 o -5 7 1 625.51 534.25 88.26 o -4 7 1 5.38 31.45 21.55 o -3 7 1 461.83 473.98 26.53 o -2 7 1 83.24 68.35 20.28 o -1 7 1 13.05 13.19 19.28 o 0 7 1 238.78 253.32 22.72 o 1 7 1 5.41 20.11 18.23 o 2 7 1 39.11 45.64 18.97 o 3 7 1 15.36 22.62 20.09 o 4 7 1 504.40 513.67 25.65 o 5 7 1 254.19 215.28 28.69 o 6 7 1 796.30 713.15 33.27 o 7 7 1 1219.97 1195.53 32.82 o 8 7 1 77.31 77.47 24.86 o 9 7 1 30.05 30.36 24.63 o 11 7 1 83.69 100.39 26.87 o 14 7 1 71.56 52.73 21.94 o -13 8 1 19.43 52.06 19.89 o -12 8 1 85.90 106.21 22.95 o -11 8 1 105.37 77.92 26.27 o -10 8 1 2.85 38.18 26.27 o -9 8 1 36.28 72.78 30.07 o -8 8 1 89.23 55.29 29.54 o -7 8 1 89.81 76.61 34.72 o -6 8 1 332.09 395.27 68.02 o -5 8 1 163.98 142.27 22.79 o -4 8 1 0.04 17.45 24.44 o -3 8 1 7.60 29.85 21.93 o -2 8 1 228.45 231.58 23.76 o -1 8 1 2.06 3.97 18.83 o 0 8 1 5.72 5.31 20.21 o 1 8 1 41.73 48.65 19.20 o 2 8 1 9.67 15.12 22.42 o 3 8 1 155.65 130.23 21.74 o 4 8 1 131.15 117.80 22.19 o 5 8 1 48.08 46.66 23.46 o 6 8 1 239.59 235.46 25.15 o 7 8 1 75.23 85.95 24.04 o 8 8 1 7.53 -16.15 23.96 o 9 8 1 144.29 174.73 26.57 o 10 8 1 0.43 71.59 24.71 o 11 8 1 135.30 172.87 25.60 o 12 8 1 22.26 44.58 29.02 o 13 8 1 34.95 78.07 26.42 o -12 9 1 215.65 236.06 32.78 o -11 9 1 53.25 38.85 22.03 o -10 9 1 402.12 322.01 27.39 o -9 9 1 277.09 260.09 26.57 o -8 9 1 3.24 37.28 24.33 o -7 9 1 93.80 126.84 25.25 o -6 9 1 1.10 18.05 23.91 o -5 9 1 121.09 132.89 25.03 o -4 9 1 217.95 186.85 23.73 o -3 9 1 202.59 249.86 22.90 o -2 9 1 4.97 10.98 22.05 o -1 9 1 104.96 92.59 21.56 o 0 9 1 34.30 17.36 21.03 o 1 9 1 7.09 22.28 21.96 o 2 9 1 33.21 42.49 22.37 o 3 9 1 42.29 64.39 22.20 o 4 9 1 8.86 19.27 23.81 o 5 9 1 30.93 43.32 23.23 o 6 9 1 2.24 18.31 24.41 o 7 9 1 160.40 184.19 26.49 o 8 9 1 3.84 -2.16 24.11 o 9 9 1 1.86 23.67 24.86 o 10 9 1 1.97 -26.87 26.87 o 11 9 1 88.42 100.17 27.61 o 12 9 1 0.31 -26.64 27.31 o -11 10 1 157.08 125.83 22.75 o -10 10 1 54.42 58.79 27.09 o -9 10 1 129.00 121.15 26.87 o -8 10 1 37.60 34.68 25.97 o -7 10 1 105.54 130.28 26.25 o -6 10 1 2.99 -4.01 24.71 o -5 10 1 3.77 20.97 27.53 o -4 10 1 16.63 50.02 23.78 o -3 10 1 0.10 4.78 23.08 o -2 10 1 6.18 -15.09 20.74 o -1 10 1 106.80 112.57 24.16 o 0 10 1 6.33 34.08 36.84 o 1 10 1 190.96 176.41 24.42 o 2 10 1 0.45 5.90 23.88 o 3 10 1 3.72 25.27 22.41 o 4 10 1 1.51 14.96 23.70 o 5 10 1 15.97 6.16 24.41 o 6 10 1 92.08 110.88 26.42 o 7 10 1 15.09 28.50 24.41 o 8 10 1 28.75 23.37 25.67 o 9 10 1 18.12 20.54 26.57 o 10 10 1 16.70 40.48 27.68 o -9 11 1 33.54 55.00 28.50 o -8 11 1 123.07 103.37 28.35 o -7 11 1 93.70 99.08 26.63 o -6 11 1 17.45 48.40 29.38 o -5 11 1 9.84 17.29 26.29 o -4 11 1 21.14 58.26 45.92 o -3 11 1 7.92 12.86 27.91 o -2 11 1 2.80 16.45 25.56 o -1 11 1 3.73 3.59 24.89 o 0 11 1 16.53 7.34 24.20 o 1 11 1 1.16 13.88 33.49 o 2 11 1 45.31 58.75 27.12 o 3 11 1 26.75 -3.89 23.59 o 4 11 1 3.54 -7.44 24.22 o 5 11 1 5.65 -4.55 29.32 o 6 11 1 0.09 -3.42 26.64 o 7 11 1 0.69 56.71 28.50 o 8 11 1 2.80 34.60 34.53 o 9 11 1 31.44 -1.12 29.02 o -6 12 1 5.79 11.97 27.41 o -5 12 1 0.06 4.53 25.49 o -4 12 1 23.96 42.65 25.23 o -3 12 1 3.31 22.73 25.33 o -2 12 1 3.26 9.06 28.65 o -1 12 1 0.01 -6.24 31.18 o 0 12 1 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