data_2241391 _cell_angle_alpha 90.000 _cell_angle_beta 104.006 _cell_angle_gamma 90.000 _cell_length_a 10.8692 _cell_length_b 7.4103 _cell_length_c 12.8551 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file hg5463Isup2.hkl _cod_data_source_block I _shelx_title ; Ars_6 in P21/c #14 ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 201.34 _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 8296.00 8183.23 74.78 o 3 0 0 4455.86 4455.14 58.91 o 4 0 0 190.91 243.51 22.43 o 5 0 0 24183.15 22874.63 247.56 o 6 0 0 238.17 254.99 30.08 o 7 0 0 3899.26 3458.15 117.29 o 8 0 0 18.01 0.11 24.55 o 9 0 0 960.86 890.57 69.47 o 10 0 0 1552.68 1668.74 100.82 o 11 0 0 153.59 205.54 41.60 o 12 0 0 2153.04 2121.94 129.56 o 1 1 0 1105.74 1337.61 37.08 o 2 1 0 1881.45 2034.23 27.06 o 3 1 0 13749.46 13434.55 81.54 o 4 1 0 1453.56 1469.24 28.82 o 5 1 0 564.72 562.12 29.26 o 6 1 0 3974.60 3985.45 81.81 o 7 1 0 355.87 435.12 20.92 o 8 1 0 3922.72 3893.29 126.20 o 9 1 0 1487.08 1489.92 64.13 o 10 1 0 152.72 126.45 28.35 o 11 1 0 813.70 787.62 53.72 o 12 1 0 3.79 -17.80 17.80 o 0 2 0 579.83 591.46 14.45 o 1 2 0 284.69 290.50 8.21 o 2 2 0 309.41 303.30 13.01 o 3 2 0 4655.81 4857.43 70.30 o 4 2 0 2877.98 3058.68 62.56 o 5 2 0 110.16 97.34 9.93 o 6 2 0 244.01 276.60 19.51 o 7 2 0 46.46 51.61 9.76 o 8 2 0 1468.69 1459.20 60.13 o 9 2 0 949.18 984.43 53.09 o 10 2 0 282.95 275.91 35.82 o 11 2 0 59.00 103.09 22.11 o 12 2 0 6.04 27.88 18.58 o 1 3 0 1417.21 1519.27 27.07 o 2 3 0 45.51 45.96 5.56 o 3 3 0 948.12 977.29 32.19 o 4 3 0 31.35 25.90 8.84 o 5 3 0 364.08 372.65 25.81 o 6 3 0 480.91 507.90 32.32 o 7 3 0 136.92 92.37 12.75 o 8 3 0 374.47 334.38 29.94 o 9 3 0 342.51 310.76 30.92 o 10 3 0 51.32 67.23 18.94 o 11 3 0 260.54 264.10 32.77 o 0 4 0 3160.63 3204.30 52.49 o 1 4 0 2193.50 2332.73 37.99 o 2 4 0 970.49 1002.87 28.24 o 3 4 0 1650.40 1682.36 35.67 o 4 4 0 1301.76 1374.22 40.12 o 5 4 0 1302.00 1379.15 47.90 o 6 4 0 2.87 -2.57 7.96 o 7 4 0 239.11 243.89 20.30 o 8 4 0 94.69 86.28 14.67 o 9 4 0 751.67 748.33 49.40 o 10 4 0 598.54 607.07 46.92 o 11 4 0 245.01 276.19 34.11 o 1 5 0 6156.93 5842.23 80.88 o 2 5 0 155.88 161.67 12.15 o 3 5 0 1236.61 1268.06 33.57 o 4 5 0 3277.14 3131.09 74.51 o 5 5 0 154.66 165.50 16.56 o 6 5 0 5290.94 5173.10 155.75 o 7 5 0 1.01 14.19 12.28 o 8 5 0 1179.25 1175.25 55.34 o 9 5 0 299.74 322.52 40.50 o 10 5 0 18.82 3.80 20.54 o 0 6 0 2685.69 2766.56 123.19 o 1 6 0 142.06 115.98 19.17 o 2 6 0 2530.19 2461.34 97.19 o 3 6 0 1453.94 1501.14 61.14 o 4 6 0 192.07 184.27 21.80 o 5 6 0 1414.28 1441.79 65.44 o 6 6 0 28.36 25.56 12.32 o 7 6 0 1275.07 1301.70 55.41 o 8 6 0 249.32 247.28 26.36 o 9 6 0 317.93 327.24 33.60 o 1 7 0 475.82 494.66 47.34 o 2 7 0 642.94 669.98 55.47 o 3 7 0 753.88 717.49 57.99 o 4 7 0 424.83 439.68 47.02 o 5 7 0 328.69 401.36 44.89 o 6 7 0 194.19 239.05 34.44 o 7 7 0 211.06 183.43 32.47 o 0 8 0 190.23 260.18 47.22 o 1 8 0 0.57 1.89 22.39 o 2 8 0 169.91 160.78 30.19 o 3 8 0 45.08 14.85 15.77 o 4 8 0 5.54 13.29 15.56 o 5 8 0 243.40 255.02 52.29 o -12 1 1 54.11 36.07 14.10 o -11 1 1 53.14 57.69 16.40 o -10 1 1 224.41 221.71 26.87 o -9 1 1 2258.03 2156.82 77.70 o -8 1 1 1023.22 985.86 49.05 o -7 1 1 821.57 826.94 41.62 o -6 1 1 733.80 819.90 28.90 o -5 1 1 245.74 263.01 13.54 o -4 1 1 1202.27 1264.55 31.34 o -3 1 1 1482.38 1491.83 23.06 o -2 1 1 77.87 67.30 4.48 o -1 1 1 4866.99 5008.89 47.87 o 0 1 1 24.12 51.48 8.25 o 1 1 1 1345.38 1369.48 19.51 o 2 1 1 8649.72 8659.00 91.86 o 3 1 1 2234.04 2389.53 46.21 o 4 1 1 7021.76 7126.19 72.34 o 5 1 1 1014.53 1038.12 37.95 o 6 1 1 1096.49 1141.44 31.00 o 7 1 1 462.89 461.20 14.39 o 8 1 1 2099.97 2184.35 71.85 o 9 1 1 217.02 225.50 25.46 o 10 1 1 357.04 372.85 37.59 o 11 1 1 884.31 861.73 55.74 o 12 1 1 5.94 34.11 16.62 o -12 2 1 56.90 20.26 16.59 o -11 2 1 2057.94 2036.76 86.72 o -10 2 1 112.11 147.94 24.00 o -9 2 1 568.49 563.19 41.07 o -8 2 1 583.31 567.83 38.81 o -7 2 1 296.11 316.83 19.77 o -6 2 1 9266.84 9311.06 135.41 o -5 2 1 15.72 18.44 5.82 o -4 2 1 6735.14 6691.27 77.76 o -3 2 1 733.70 783.42 24.69 o -2 2 1 7735.67 7807.94 60.39 o -1 2 1 34534.26 29096.30 103.88 o 0 2 1 2269.05 2395.15 26.32 o 1 2 1 8253.37 8382.53 48.11 o 2 2 1 2462.48 2501.96 35.83 o 3 2 1 6149.48 6476.91 85.58 o 4 2 1 4396.33 4448.53 88.06 o 5 2 1 12.82 8.32 6.71 o 6 2 1 2433.33 2390.36 46.80 o 7 2 1 12.22 12.66 7.52 o 8 2 1 3885.75 3698.00 105.61 o 9 2 1 172.08 169.66 22.78 o 10 2 1 581.15 588.54 43.77 o 11 2 1 1267.24 1201.34 67.18 o 12 2 1 7.31 15.14 23.00 o -12 3 1 989.10 942.24 64.96 o -11 3 1 0.30 -14.59 14.59 o -10 3 1 2949.49 2853.28 99.65 o -9 3 1 492.77 500.43 39.18 o -8 3 1 1523.95 1595.21 65.35 o -7 3 1 3635.08 3666.80 74.39 o -6 3 1 203.25 235.43 18.73 o -5 3 1 9374.86 9449.63 145.29 o -4 3 1 1809.21 1826.52 51.86 o -3 3 1 4905.23 4781.54 69.59 o -2 3 1 3219.96 3146.24 33.06 o -1 3 1 381.71 367.84 13.00 o 0 3 1 9935.54 9540.20 68.86 o 1 3 1 344.87 331.62 11.46 o 2 3 1 9099.03 9132.70 81.16 o 3 3 1 140.02 144.57 15.76 o 4 3 1 588.55 561.45 32.64 o 5 3 1 6542.97 6465.52 104.98 o 6 3 1 242.19 248.90 22.73 o 7 3 1 6763.21 6647.87 117.76 o 8 3 1 6.92 7.36 13.21 o 9 3 1 906.94 850.91 50.78 o 10 3 1 567.84 568.50 44.01 o 11 3 1 83.29 74.08 20.29 o -11 4 1 347.46 305.04 37.02 o -10 4 1 290.04 274.77 32.35 o -9 4 1 674.21 651.45 46.83 o -8 4 1 1199.40 1254.81 60.81 o -7 4 1 1478.10 1462.15 47.96 o -6 4 1 527.65 599.85 30.03 o -5 4 1 203.74 215.40 19.48 o -4 4 1 1307.05 1373.54 39.76 o -3 4 1 2906.68 3025.34 45.01 o -2 4 1 5564.81 5220.66 69.20 o -1 4 1 1946.82 1900.76 42.57 o 0 4 1 4585.43 4472.15 61.06 o 1 4 1 1962.24 1932.21 35.14 o 2 4 1 2424.98 2390.54 44.70 o 3 4 1 3014.73 3171.18 69.18 o 4 4 1 2520.90 2633.15 66.67 o 5 4 1 1987.19 1938.36 57.43 o 6 4 1 1058.69 1130.31 46.39 o 7 4 1 188.65 183.06 21.10 o 8 4 1 617.11 591.06 39.14 o 9 4 1 671.91 686.61 46.77 o 10 4 1 496.73 561.65 45.68 o 11 4 1 184.04 170.01 28.35 o -10 5 1 7.50 5.70 15.10 o -9 5 1 94.48 112.57 23.31 o -8 5 1 140.05 160.52 23.95 o -7 5 1 261.00 286.21 22.99 o -6 5 1 19.82 21.53 9.07 o -5 5 1 203.41 203.32 18.18 o -4 5 1 23.04 23.58 7.42 o -3 5 1 687.69 658.58 22.60 o -2 5 1 604.50 627.90 34.54 o -1 5 1 97.69 125.14 12.05 o 0 5 1 954.55 907.64 29.86 o 1 5 1 121.33 130.66 11.48 o 2 5 1 185.24 182.04 15.23 o 3 5 1 418.04 436.89 31.35 o 4 5 1 427.48 429.49 24.28 o 5 5 1 525.86 561.27 29.94 o 6 5 1 4.00 5.75 7.51 o 7 5 1 17.69 16.28 8.25 o 8 5 1 109.38 107.11 27.99 o 9 5 1 399.80 390.74 33.90 o 10 5 1 416.41 450.92 58.03 o -9 6 1 34.30 55.75 16.49 o -8 6 1 74.74 72.52 17.43 o -7 6 1 422.11 392.11 28.00 o -6 6 1 90.63 83.11 15.74 o -5 6 1 3.47 -9.52 10.21 o -4 6 1 50.87 41.36 11.50 o -3 6 1 278.60 255.76 25.28 o -2 6 1 1283.03 1249.36 52.75 o -1 6 1 278.76 263.01 21.46 o 0 6 1 443.39 497.26 37.71 o 1 6 1 116.04 80.18 19.31 o 2 6 1 239.87 269.19 33.52 o 3 6 1 78.54 34.43 15.19 o 4 6 1 498.13 510.46 49.06 o 5 6 1 580.05 632.17 55.68 o 6 6 1 128.56 142.33 23.71 o 7 6 1 9.54 -9.65 22.65 o 8 6 1 1.74 13.04 16.22 o 9 6 1 198.53 267.40 36.31 o -8 7 1 83.83 84.88 23.77 o -7 7 1 891.50 811.85 63.69 o -6 7 1 107.21 106.38 25.80 o -5 7 1 807.98 688.95 56.34 o -4 7 1 154.70 118.10 32.71 o -3 7 1 352.42 363.10 42.66 o -2 7 1 630.97 540.99 48.66 o -1 7 1 2.72 5.48 13.04 o 0 7 1 727.91 691.66 48.36 o 1 7 1 5.60 -12.39 12.39 o 2 7 1 1291.83 1257.13 76.74 o 3 7 1 124.60 114.28 32.63 o 4 7 1 335.48 370.72 45.48 o 5 7 1 698.04 677.11 60.32 o 6 7 1 1.56 7.82 15.08 o 7 7 1 860.86 856.13 69.34 o -5 8 1 0.83 65.82 32.81 o -4 8 1 1836.09 1941.34 132.06 o -3 8 1 50.06 7.83 23.99 o -2 8 1 159.36 135.51 51.50 o -1 8 1 1014.21 1012.41 71.61 o 0 8 1 12.50 -0.83 15.24 o 1 8 1 2458.14 2299.06 109.93 o 2 8 1 10.90 16.70 16.91 o 3 8 1 435.23 445.31 48.49 o 4 8 1 201.51 214.28 34.11 o 5 8 1 22.83 39.29 22.33 o -13 0 2 33.23 -14.38 23.34 o -12 0 2 1523.63 1477.15 109.09 o -11 0 2 54.90 98.02 27.88 o -10 0 2 2723.06 2628.64 129.04 o -9 0 2 30.68 55.26 23.82 o -8 0 2 2659.42 2543.62 110.84 o -7 0 2 1493.70 1540.26 56.21 o -6 0 2 191.65 237.66 23.88 o -5 0 2 9743.21 8808.07 107.23 o -4 0 2 418.06 462.50 26.88 o -3 0 2 40537.92 35073.27 368.93 o -2 0 2 828.96 952.18 23.30 o -1 0 2 1308.21 1216.42 26.80 o 0 0 2 4668.27 4829.61 90.57 o 1 0 2 2038.04 2181.03 31.32 o 2 0 2 34676.07 30325.96 282.12 o 3 0 2 247.61 251.24 14.86 o 4 0 2 1484.26 1293.22 34.13 o 5 0 2 1529.89 1397.21 75.73 o 6 0 2 375.79 384.18 37.71 o 7 0 2 9523.89 9071.53 191.14 o 8 0 2 2.59 3.57 12.79 o 9 0 2 2745.81 2542.91 117.40 o 10 0 2 562.95 504.37 56.45 o 11 0 2 20.33 33.52 29.90 o 12 0 2 1258.93 1414.73 107.23 o -12 1 2 236.22 227.64 31.97 o -11 1 2 1701.26 1632.74 77.47 o -10 1 2 66.94 49.98 18.54 o -9 1 2 2277.96 2281.53 80.56 o -8 1 2 1529.86 1546.40 61.93 o -7 1 2 933.57 1080.80 65.67 o -6 1 2 6527.22 6651.97 124.58 o -5 1 2 141.31 139.69 8.96 o -4 1 2 4386.68 4379.85 47.64 o -3 1 2 1308.90 1282.32 20.18 o -2 1 2 2582.32 2724.34 27.61 o -1 1 2 7301.80 7324.18 62.49 o 0 1 2 12011.62 11578.88 43.71 o 1 1 2 5310.08 5479.75 50.59 o 2 1 2 562.96 630.92 16.25 o 3 1 2 6998.38 7056.45 63.72 o 4 1 2 3536.28 3553.28 57.40 o 5 1 2 5161.78 5292.70 66.85 o 6 1 2 3260.49 3345.48 54.54 o 7 1 2 11.24 15.21 9.16 o 8 1 2 1461.49 1489.70 59.90 o 9 1 2 131.80 163.71 21.67 o 10 1 2 1254.37 1238.88 62.70 o 11 1 2 758.36 665.60 48.67 o 12 1 2 146.17 179.36 37.22 o -12 2 2 236.82 210.44 31.22 o -11 2 2 177.83 170.57 24.19 o -10 2 2 18.49 2.19 20.11 o -9 2 2 542.92 566.40 40.99 o -8 2 2 1116.79 1104.36 53.84 o -7 2 2 1253.08 1219.58 40.40 o -6 2 2 3904.29 4202.58 97.33 o -5 2 2 303.39 328.94 19.98 o -4 2 2 65.18 75.09 8.48 o -3 2 2 1872.95 1960.28 32.09 o -2 2 2 4696.92 4794.34 40.41 o -1 2 2 6652.10 6754.78 42.50 o 0 2 2 10208.80 9665.85 60.36 o 1 2 2 385.73 404.97 12.82 o 2 2 2 536.07 516.90 20.26 o 3 2 2 1429.36 1421.19 51.18 o 4 2 2 424.78 443.77 28.52 o 5 2 2 2656.09 2776.49 76.76 o 6 2 2 624.25 603.00 22.59 o 7 2 2 13.23 13.69 5.68 o 8 2 2 47.98 53.10 15.36 o 9 2 2 137.37 137.97 22.41 o 10 2 2 397.64 387.52 36.67 o 11 2 2 693.91 738.48 52.69 o -12 3 2 155.09 176.97 29.44 o -11 3 2 8.28 -1.33 14.22 o -10 3 2 7.11 11.87 19.04 o -9 3 2 14.91 0.29 13.11 o -8 3 2 331.91 330.73 23.90 o -7 3 2 491.62 514.94 29.33 o -6 3 2 150.43 165.94 16.01 o -5 3 2 51.05 58.52 9.81 o -4 3 2 33.06 34.32 7.43 o -3 3 2 50.38 60.99 7.20 o -2 3 2 1126.80 1227.30 22.58 o -1 3 2 274.93 278.67 10.94 o 0 3 2 1941.03 2022.80 32.26 o 1 3 2 204.94 235.66 10.79 o 2 3 2 67.68 52.02 7.07 o 3 3 2 13.75 7.89 6.06 o 4 3 2 1108.10 1127.34 44.73 o 5 3 2 1343.04 1395.15 54.46 o 6 3 2 38.92 47.15 12.78 o 7 3 2 16.88 18.22 9.59 o 8 3 2 744.79 705.46 43.35 o 9 3 2 25.31 50.16 14.24 o 10 3 2 441.98 446.17 38.78 o 11 3 2 2.73 -3.01 11.44 o -11 4 2 8.51 -0.25 19.48 o -10 4 2 16.09 20.44 16.14 o -9 4 2 133.35 127.66 21.02 o -8 4 2 809.77 843.84 38.90 o -7 4 2 1095.67 1114.04 45.75 o -6 4 2 1194.20 1193.33 45.32 o -5 4 2 704.06 703.81 31.12 o -4 4 2 11.61 14.90 6.19 o -3 4 2 2613.56 2790.08 40.52 o -2 4 2 5941.68 5985.47 89.92 o -1 4 2 1286.32 1250.21 33.52 o 0 4 2 2032.72 2069.98 43.27 o 1 4 2 1.92 8.47 5.90 o 2 4 2 1239.90 1263.40 45.16 o 3 4 2 1071.78 1187.10 42.92 o 4 4 2 455.59 465.36 26.36 o 5 4 2 375.43 438.18 32.88 o 6 4 2 326.35 352.02 26.84 o 7 4 2 803.00 825.89 42.84 o 8 4 2 3.15 2.90 9.07 o 9 4 2 445.68 424.75 35.15 o 10 4 2 226.23 197.12 24.83 o -10 5 2 45.08 46.05 16.89 o -9 5 2 2021.77 2108.45 89.29 o -8 5 2 582.41 616.83 46.40 o -7 5 2 9.39 17.94 11.05 o -6 5 2 1924.44 1920.68 51.15 o -5 5 2 263.94 261.68 19.56 o -4 5 2 4195.97 3886.66 76.42 o -3 5 2 142.69 138.66 19.01 o -2 5 2 198.03 194.21 18.66 o -1 5 2 366.53 381.32 24.29 o 0 5 2 101.31 99.81 12.73 o 1 5 2 6861.05 6794.98 91.54 o 2 5 2 201.96 208.73 19.84 o 3 5 2 3152.00 3230.61 85.10 o 4 5 2 161.09 149.14 16.33 o 5 5 2 335.28 375.50 27.82 o 6 5 2 3084.66 3041.81 94.12 o 7 5 2 2.23 2.45 14.49 o 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207.18 45.44 o 7 7 2 123.17 143.34 39.38 o -5 8 2 106.82 159.76 58.35 o -4 8 2 0.93 0.77 31.07 o -3 8 2 1.78 -47.62 47.62 o -2 8 2 26.23 13.18 29.77 o -1 8 2 5.09 6.48 41.33 o 0 8 2 110.28 169.12 40.43 o 1 8 2 10.78 -25.50 30.47 o 2 8 2 224.77 215.72 45.85 o 3 8 2 15.30 16.88 16.34 o 4 8 2 1.57 -0.40 17.53 o -12 1 3 934.74 948.04 63.09 o -11 1 3 533.52 554.46 45.23 o -10 1 3 402.63 390.05 35.61 o -9 1 3 331.68 264.01 27.23 o -8 1 3 643.24 682.94 33.42 o -7 1 3 4863.45 4836.76 104.96 o -6 1 3 1391.30 1327.34 86.12 o -5 1 3 1006.62 1015.71 29.22 o -4 1 3 105.17 121.31 8.90 o -3 1 3 375.98 431.60 13.49 o -2 1 3 10094.30 9840.41 57.65 o -1 1 3 6649.26 6642.24 52.13 o 0 1 3 3520.91 3709.33 26.40 o 1 1 3 2464.98 2497.23 26.32 o 2 1 3 51.24 51.13 4.79 o 3 1 3 898.00 840.48 32.05 o 4 1 3 1610.47 1638.82 47.51 o 5 1 3 3967.29 3996.38 76.98 o 6 1 3 1910.98 1995.92 45.54 o 7 1 3 161.82 166.54 20.22 o 8 1 3 645.14 616.93 39.15 o 9 1 3 400.20 345.26 31.68 o 10 1 3 773.71 757.28 49.28 o 11 1 3 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