data_2106006 _cell_angle_alpha 90.000 _cell_angle_beta 92.476 _cell_angle_gamma 90.000 _cell_length_a 7.3497 _cell_length_b 11.8061 _cell_length_c 42.4208 _exptl_crystal_F_000 1460.00 _reflns_d_resolution_high 0.7929 _[local]_cod_data_source_file bm5069CBX_4sup5.hkl _[local]_cod_data_source_block CBX_4 _shelx_title ' CBX_4 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -14 0 125.36 91.59 4.33 o 1 -14 0 141.18 140.73 5.42 o 2 -14 0 5.90 5.87 1.11 o 3 -14 0 208.09 196.21 5.36 o 1 -13 0 12.20 24.90 1.87 o 2 -13 0 30.06 36.62 2.42 o 3 -13 0 121.36 148.41 8.53 o 4 -13 0 30.08 42.84 2.83 o 0 -12 0 626.10 689.80 23.16 o 1 -12 0 140.99 112.75 3.14 o 2 -12 0 108.66 118.05 4.59 o 3 -12 0 59.68 58.43 2.51 o 4 -12 0 7.09 7.29 1.21 o 5 -12 0 13.42 22.01 2.14 o 1 -11 0 98.09 98.48 2.59 o 2 -11 0 500.08 481.58 6.52 o 3 -11 0 8.16 11.96 1.36 o 4 -11 0 103.06 112.14 2.86 o 5 -11 0 17.76 22.23 2.87 o 6 -11 0 63.33 67.07 3.12 o 0 -10 0 374.06 421.45 8.32 o 1 -10 0 352.07 349.54 5.57 o 2 -10 0 300.80 294.13 4.33 o 3 -10 0 48.96 88.89 2.94 o 4 -10 0 180.97 152.21 3.00 o 5 -10 0 8.09 6.13 1.03 o 6 -10 0 54.20 51.44 3.51 o 1 -9 0 8.88 14.14 1.53 o 2 -9 0 170.60 148.05 2.48 o 3 -9 0 275.32 283.55 5.50 o 4 -9 0 248.99 274.68 5.26 o 5 -9 0 376.18 389.94 5.63 o 6 -9 0 83.10 105.72 2.43 o 7 -9 0 8.20 11.96 1.26 o 0 -8 0 690.50 679.61 19.74 o 1 -8 0 672.29 732.95 14.21 o 2 -8 0 193.19 176.70 4.80 o 3 -8 0 142.85 153.68 3.03 o 4 -8 0 849.33 776.69 10.02 o 5 -8 0 57.73 58.74 2.47 o 6 -8 0 62.04 75.31 2.51 o 7 -8 0 107.48 104.39 4.91 o 1 -7 0 831.98 831.91 9.93 o 2 -7 0 635.22 723.81 10.52 o 3 -7 0 635.36 712.43 11.99 o 4 -7 0 132.03 162.76 3.40 o 5 -7 0 266.81 293.08 5.46 o 6 -7 0 33.71 36.14 1.67 o 7 -7 0 39.78 41.22 2.00 o 8 -7 0 30.13 47.60 2.54 o 0 -6 0 958.19 967.25 18.97 o 1 -6 0 994.87 1082.11 10.24 o 2 -6 0 365.05 528.27 12.84 o 3 -6 0 1285.68 1565.69 59.83 o 4 -6 0 4200.01 4221.07 119.44 o 5 -6 0 431.32 380.04 6.56 o 6 -6 0 11.43 18.55 2.08 o 7 -6 0 74.69 73.79 2.73 o 8 -6 0 56.84 67.54 3.56 o 1 -5 0 689.22 731.70 11.88 o 2 -5 0 1688.50 1816.68 24.42 o 3 -5 0 608.43 611.65 18.30 o 4 -5 0 691.64 714.26 28.30 o 5 -5 0 395.09 403.44 5.54 o 6 -5 0 137.91 157.28 3.49 o 7 -5 0 88.43 86.47 5.49 o 8 -5 0 219.44 216.37 7.25 o 0 -4 0 59.84 21.28 1.95 o 1 -4 0 718.30 860.47 12.23 o 2 -4 0 1257.82 1384.18 21.05 o 3 -4 0 328.62 400.61 10.27 o 4 -4 0 1242.33 1232.92 24.72 o 5 -4 0 3960.68 3833.35 63.85 o 6 -4 0 46.24 56.45 2.13 o 7 -4 0 5.71 5.12 1.31 o 8 -4 0 2.38 15.03 2.47 o 1 -3 0 6059.81 5638.70 46.83 o 2 -3 0 2493.27 2613.62 34.33 o 3 -3 0 3492.83 3135.73 34.86 o 4 -3 0 126.21 216.71 11.01 o 5 -3 0 1221.93 1230.27 26.81 o 6 -3 0 123.85 138.80 3.64 o 7 -3 0 89.96 85.70 3.34 o 8 -3 0 330.31 354.05 7.57 o 9 -3 0 90.25 95.98 3.36 o 1 -2 0 706.07 653.30 7.33 o 2 -2 0 632.47 763.62 10.35 o 3 -2 0 100.93 69.67 4.09 o 4 -2 0 480.78 518.10 16.91 o 5 -2 0 370.61 376.26 16.22 o 6 -2 0 0.90 17.52 1.62 o 7 -2 0 79.38 83.30 3.31 o 8 -2 0 198.22 197.93 6.78 o 1 -1 0 9890.98 8634.08 64.83 o 2 -1 0 2829.20 2284.32 25.55 o 3 -1 0 473.80 619.03 14.73 o 4 -1 0 1708.14 1886.62 30.40 o 5 -1 0 289.67 308.89 14.56 o 6 -1 0 371.18 338.06 7.24 o 7 -1 0 60.88 71.84 3.11 o 8 -1 0 39.16 40.58 2.59 o 1 0 0 370.84 594.01 8.35 o 2 0 0 11.39 40.34 3.30 o 3 0 0 2453.82 2606.75 46.43 o 4 0 0 3983.50 3433.05 49.85 o 5 0 0 0.03 4.30 2.26 o 6 0 0 33.70 36.99 1.82 o 7 0 0 55.89 56.49 2.79 o 8 0 0 153.13 142.52 3.67 o 9 0 0 17.33 18.89 2.12 o 1 1 0 9859.66 8590.45 70.40 o 2 1 0 2813.23 2257.74 24.00 o 3 1 0 481.27 637.85 15.64 o 4 1 0 1716.96 1882.87 35.09 o 5 1 0 293.78 299.14 13.63 o 6 1 0 379.55 338.68 7.44 o 7 1 0 64.01 75.08 3.03 o 8 1 0 36.46 38.56 2.42 o 9 1 0 42.63 37.39 2.43 o 1 2 0 721.21 696.35 12.51 o 2 2 0 626.62 786.30 13.46 o 3 2 0 105.30 84.01 5.61 o 4 2 0 472.75 470.16 15.57 o 5 2 0 365.39 371.67 20.09 o 6 2 0 0.90 15.71 3.34 o 7 2 0 79.91 78.97 3.78 o 8 2 0 193.60 185.23 7.66 o 9 2 0 86.10 80.41 3.39 o 1 3 0 6055.28 5690.25 69.57 o 2 3 0 2492.58 2659.17 34.23 o 3 3 0 3499.00 3197.38 44.32 o 4 3 0 121.09 208.48 14.28 o 5 3 0 1210.67 1231.42 39.60 o 6 3 0 129.29 136.10 11.82 o 7 3 0 92.16 86.55 5.70 o 8 3 0 336.96 373.33 11.16 o 9 3 0 91.70 87.05 10.89 o 0 4 0 60.68 19.82 3.85 o 1 4 0 705.56 824.91 36.52 o 2 4 0 1260.40 1368.95 23.17 o 3 4 0 331.23 433.59 19.17 o 4 4 0 1255.03 1214.24 37.45 o 5 4 0 3974.39 3737.18 78.64 o 7 4 0 5.81 2.33 2.30 o 8 4 0 2.42 10.45 2.23 o 1 5 0 674.35 736.83 15.33 o 2 5 0 1686.61 1813.00 30.10 o 3 5 0 595.20 551.36 22.99 o 4 5 0 683.75 676.28 28.30 o 5 5 0 392.94 368.03 22.20 o 7 5 0 86.13 76.40 3.47 o 8 5 0 221.28 237.34 5.39 o 0 6 0 956.53 956.17 34.53 o 1 6 0 1007.74 1070.03 28.08 o 2 6 0 362.66 506.82 15.31 o 3 6 0 1290.46 1570.46 60.95 o 4 6 0 4200.03 4168.75 84.04 o 5 6 0 440.88 403.00 43.77 o 7 6 0 75.31 66.17 3.13 o 8 6 0 58.36 73.56 4.57 o 1 7 0 832.33 825.64 25.78 o 2 7 0 635.53 724.49 26.79 o 3 7 0 633.05 684.16 28.45 o 4 7 0 131.90 187.60 15.85 o 7 7 0 39.65 32.00 2.99 o 0 8 0 690.82 572.78 33.84 o 1 8 0 672.17 745.21 25.88 o 2 8 0 191.25 186.69 13.96 o 3 8 0 140.42 141.50 13.17 o 7 8 0 107.09 99.09 4.55 o 1 9 0 9.35 12.45 4.44 o 2 9 0 171.99 122.41 17.59 o 0 10 0 371.22 422.50 30.88 o 6 11 0 64.07 53.49 2.66 o -3 -14 1 30.51 40.64 2.31 o -2 -14 1 12.15 11.38 1.70 o -1 -14 1 22.55 32.04 2.91 o 0 -14 1 87.39 100.69 3.92 o 1 -14 1 154.89 137.08 5.32 o 2 -14 1 38.69 38.51 2.48 o 3 -14 1 51.39 40.48 2.33 o -4 -13 1 250.17 275.04 7.37 o -3 -13 1 43.40 63.67 3.28 o -2 -13 1 4.51 7.70 1.65 o -1 -13 1 68.13 79.77 2.85 o 0 -13 1 90.26 90.71 2.80 o 1 -13 1 162.32 178.90 6.51 o 2 -13 1 12.83 5.26 1.50 o 3 -13 1 96.84 74.78 2.81 o 4 -13 1 46.82 41.67 2.68 o -5 -12 1 34.92 35.92 2.57 o -4 -12 1 48.35 40.57 2.10 o -3 -12 1 111.44 98.03 3.15 o -2 -12 1 95.40 84.84 3.40 o -1 -12 1 20.84 29.60 1.84 o 0 -12 1 77.81 93.93 2.70 o 1 -12 1 188.41 158.89 3.68 o 2 -12 1 122.83 157.45 4.26 o 3 -12 1 55.55 59.41 2.55 o 4 -12 1 31.58 51.86 3.74 o 5 -12 1 26.00 27.04 2.27 o -6 -11 1 63.66 73.62 3.27 o -5 -11 1 18.01 19.19 2.72 o -4 -11 1 135.22 105.98 2.78 o -3 -11 1 81.60 79.52 2.65 o -2 -11 1 104.72 133.95 4.05 o -1 -11 1 97.41 118.30 2.81 o 0 -11 1 180.75 193.72 4.40 o 1 -11 1 359.52 409.45 6.03 o 2 -11 1 303.78 368.69 6.57 o 3 -11 1 285.39 277.81 5.00 o 4 -11 1 90.13 91.97 2.58 o 5 -11 1 2.71 3.21 2.04 o 6 -11 1 260.30 269.48 6.84 o -6 -10 1 14.64 19.15 2.61 o -5 -10 1 5.29 7.94 1.06 o -4 -10 1 67.36 78.40 2.18 o -3 -10 1 290.81 250.90 5.98 o -2 -10 1 123.81 141.12 2.94 o -1 -10 1 70.23 91.05 3.12 o 0 -10 1 37.23 38.13 1.66 o 1 -10 1 483.55 412.88 4.91 o 2 -10 1 117.55 177.30 4.04 o 3 -10 1 183.89 159.07 3.89 o 4 -10 1 34.47 52.98 2.07 o 5 -10 1 105.81 102.39 2.53 o 6 -10 1 25.39 36.39 3.04 o -7 -9 1 81.08 88.04 4.34 o -6 -9 1 85.72 73.12 2.05 o -5 -9 1 171.60 182.88 3.70 o -4 -9 1 167.75 169.94 3.73 o -3 -9 1 279.10 271.00 3.95 o -2 -9 1 48.64 54.50 1.57 o -1 -9 1 354.79 378.73 8.28 o 0 -9 1 1177.42 1172.72 15.27 o 1 -9 1 658.14 619.69 10.54 o 2 -9 1 133.07 123.75 2.27 o 3 -9 1 81.49 57.42 2.01 o 4 -9 1 245.41 193.62 3.97 o 5 -9 1 78.42 77.15 2.45 o 6 -9 1 47.84 50.49 1.93 o 7 -9 1 67.74 86.67 2.66 o -7 -8 1 41.98 33.24 2.99 o -6 -8 1 46.42 62.04 3.08 o -5 -8 1 88.00 93.21 3.02 o -4 -8 1 291.37 259.06 5.16 o -3 -8 1 303.26 270.95 4.06 o -2 -8 1 124.31 136.17 3.63 o -1 -8 1 1094.64 1067.44 28.94 o 0 -8 1 871.51 937.73 18.85 o 1 -8 1 580.37 491.66 11.09 o 2 -8 1 64.10 58.27 2.41 o 3 -8 1 316.62 304.32 4.33 o 4 -8 1 64.46 63.56 2.60 o 5 -8 1 197.09 188.42 4.32 o 6 -8 1 3.55 10.08 1.24 o 7 -8 1 14.85 16.17 2.39 o -8 -7 1 18.69 29.79 2.09 o -7 -7 1 51.75 42.15 2.04 o -6 -7 1 173.41 177.58 3.53 o -5 -7 1 1936.70 1908.07 17.48 o -4 -7 1 441.25 457.45 5.60 o -3 -7 1 2153.98 2113.46 40.46 o -2 -7 1 8.44 22.71 1.84 o -1 -7 1 294.12 289.88 6.36 o 0 -7 1 227.21 252.27 7.25 o 1 -7 1 125.58 123.61 3.21 o 2 -7 1 646.51 590.63 10.28 o 3 -7 1 191.35 216.23 6.02 o 4 -7 1 711.94 733.29 8.25 o 5 -7 1 409.81 429.66 6.83 o 6 -7 1 2.13 1.88 0.90 o 7 -7 1 91.54 98.24 2.94 o 8 -7 1 14.28 12.23 1.51 o -8 -6 1 213.52 230.17 6.89 o -7 -6 1 162.25 201.24 21.32 o -6 -6 1 33.31 28.72 2.04 o -5 -6 1 1651.08 1659.02 17.16 o -4 -6 1 101.58 104.04 16.43 o -3 -6 1 277.99 278.02 15.77 o -2 -6 1 6281.46 6386.93 49.89 o -1 -6 1 1467.65 1569.85 13.45 o 0 -6 1 206.61 203.27 3.77 o 1 -6 1 186.22 234.26 5.47 o 2 -6 1 2441.57 2141.41 20.68 o 3 -6 1 790.07 762.89 15.42 o 4 -6 1 46.42 47.37 11.65 o 5 -6 1 249.58 240.46 7.50 o 6 -6 1 173.80 172.59 5.67 o 7 -6 1 93.34 81.09 4.47 o 8 -6 1 116.12 124.98 4.76 o -8 -5 1 398.26 398.33 10.53 o -7 -5 1 176.64 187.92 8.14 o -6 -5 1 18.51 30.62 1.62 o -5 -5 1 350.00 363.46 5.17 o -4 -5 1 1690.09 1825.93 47.87 o -3 -5 1 1112.92 1178.66 26.30 o -2 -5 1 0.69 31.20 2.83 o -1 -5 1 1089.38 1375.28 21.62 o 0 -5 1 745.59 894.62 11.68 o 1 -5 1 798.90 768.60 12.05 o 2 -5 1 2010.45 2204.15 30.24 o 3 -5 1 830.65 756.62 21.16 o 4 -5 1 628.70 605.17 26.03 o 5 -5 1 333.15 286.64 4.61 o 6 -5 1 80.16 59.83 2.63 o 7 -5 1 163.57 173.07 7.80 o 8 -5 1 197.58 192.73 6.72 o -8 -4 1 87.42 127.93 5.83 o -7 -4 1 1.14 4.17 1.37 o -6 -4 1 429.91 448.38 6.85 o -5 -4 1 560.32 562.52 32.13 o -4 -4 1 87.74 74.43 5.92 o -3 -4 1 718.32 715.74 15.63 o -2 -4 1 5236.55 5012.03 47.59 o -1 -4 1 2668.73 2683.57 26.68 o 0 -4 1 18.29 37.40 1.84 o 1 -4 1 4140.58 4127.56 45.26 o 2 -4 1 9248.19 8736.38 78.29 o 3 -4 1 2330.96 2402.59 45.49 o 4 -4 1 2318.85 2414.12 46.80 o 5 -4 1 0.72 12.67 2.46 o 6 -4 1 62.60 59.55 2.19 o 7 -4 1 156.49 181.60 10.69 o 8 -4 1 109.70 136.99 5.99 o -9 -3 1 91.02 117.00 9.53 o -8 -3 1 9.77 12.24 1.86 o -7 -3 1 5.79 3.36 1.29 o -6 -3 1 412.12 422.68 6.71 o -5 -3 1 60.40 79.34 6.68 o -4 -3 1 984.15 1078.72 40.78 o -3 -3 1 906.14 1165.49 34.84 o -2 -3 1 114.36 215.97 5.36 o -1 -3 1 9310.62 9355.93 72.77 o 0 -3 1 1366.63 1541.22 12.42 o 1 -3 1 19843.52 18480.38 150.67 o 2 -3 1 1079.22 1351.14 14.36 o 3 -3 1 145.13 264.39 13.55 o 4 -3 1 283.15 364.51 14.22 o 5 -3 1 93.08 76.16 7.70 o 6 -3 1 743.19 713.82 8.42 o 7 -3 1 22.98 16.01 1.74 o 8 -3 1 200.03 209.02 11.25 o 9 -3 1 73.59 72.81 1.98 o -8 -2 1 48.24 61.26 7.28 o -7 -2 1 308.56 268.51 6.83 o -6 -2 1 968.48 1003.75 11.36 o -5 -2 1 187.59 212.85 14.47 o -4 -2 1 545.01 530.63 26.50 o -3 -2 1 53.99 99.22 4.94 o -2 -2 1 12839.78 12862.47 98.68 o -1 -2 1 4810.39 4720.37 37.51 o 0 -2 1 2719.27 2691.38 20.27 o 1 -2 1 3579.09 3518.49 26.81 o 2 -2 1 11371.71 10595.90 67.85 o 3 -2 1 699.27 913.81 14.42 o 4 -2 1 2146.59 2063.05 37.16 o 5 -2 1 290.00 261.69 13.41 o 6 -2 1 1379.60 1358.74 14.11 o 7 -2 1 38.89 47.52 2.60 o 8 -2 1 273.80 278.74 6.72 o -8 -1 1 46.23 44.65 2.66 o -7 -1 1 118.09 115.65 3.91 o -6 -1 1 174.24 194.74 5.42 o -5 -1 1 51.85 55.75 6.23 o -4 -1 1 29.98 38.88 5.43 o -3 -1 1 949.54 945.00 18.96 o -2 -1 1 350.46 391.11 7.19 o 0 -1 1 12125.48 10470.79 113.93 o 1 -1 1 23023.74 20982.15 149.47 o 2 -1 1 5164.85 4515.99 43.39 o 3 -1 1 2780.96 2742.23 37.70 o 4 -1 1 585.98 690.91 16.00 o 5 -1 1 215.85 193.56 12.59 o 6 -1 1 30.64 31.62 1.76 o 7 -1 1 248.97 245.66 5.81 o 8 -1 1 32.98 26.18 2.17 o -9 0 1 966.02 933.24 17.95 o -8 0 1 29.09 31.09 1.83 o -7 0 1 38.50 22.55 1.85 o -6 0 1 1.61 1.23 0.82 o -5 0 1 481.79 586.14 19.16 o -4 0 1 110.27 92.98 6.82 o -3 0 1 1129.27 1107.88 21.25 o -2 0 1 2153.00 1683.07 23.74 o -1 0 1 1250.28 1906.81 21.72 o 1 0 1 12119.51 13775.16 169.57 o 2 0 1 18193.87 16723.95 160.06 o 3 0 1 422.84 517.25 13.70 o 4 0 1 6.62 31.33 4.21 o 5 0 1 24.27 16.30 3.45 o 6 0 1 155.64 126.47 3.77 o 7 0 1 547.96 642.72 12.92 o 8 0 1 39.99 43.23 2.07 o 9 0 1 0.05 6.36 1.55 o -9 1 1 41.45 53.97 2.90 o -8 1 1 46.46 48.05 2.60 o -7 1 1 118.23 118.25 4.92 o -6 1 1 174.48 195.07 4.65 o -5 1 1 50.43 49.18 5.63 o -4 1 1 32.21 46.67 7.31 o -3 1 1 949.55 962.62 19.72 o -2 1 1 343.89 398.06 11.71 o 0 1 1 12194.73 11097.86 175.55 o 1 1 1 23197.62 22222.49 356.55 o 2 1 1 5115.45 4515.24 49.18 o 3 1 1 2773.04 2738.64 38.96 o 4 1 1 576.79 675.08 18.96 o 5 1 1 221.80 191.48 11.03 o 6 1 1 30.47 31.23 1.94 o 7 1 1 250.55 249.61 5.63 o 8 1 1 32.66 27.02 1.70 o 9 1 1 0.32 6.63 1.50 o -9 2 1 267.99 261.84 6.84 o -8 2 1 49.84 64.43 4.55 o -7 2 1 312.50 285.51 6.98 o -6 2 1 980.62 994.04 14.68 o -5 2 1 191.88 195.73 14.54 o -4 2 1 553.59 548.34 25.42 o -3 2 1 53.50 96.34 6.02 o -2 2 1 12852.46 12956.71 157.35 o -1 2 1 4796.11 4693.82 48.83 o 0 2 1 2718.20 2681.71 49.48 o 1 2 1 3589.20 3486.74 44.22 o 2 2 1 11389.70 10610.03 117.06 o 3 2 1 702.13 933.96 20.06 o 4 2 1 2129.14 2075.75 50.25 o 5 2 1 282.10 248.71 16.50 o 6 2 1 1397.90 1350.82 13.51 o 7 2 1 37.75 48.50 2.38 o 8 2 1 272.64 288.20 9.71 o 9 2 1 69.98 74.82 3.24 o -9 3 1 90.18 101.73 3.78 o -8 3 1 9.80 13.52 2.75 o -7 3 1 5.73 1.49 2.19 o -6 3 1 410.64 395.92 16.09 o -5 3 1 62.38 112.54 11.68 o -4 3 1 994.77 1140.87 34.60 o -3 3 1 916.90 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