data_2241475 _cell_angle_alpha 90.000 _cell_angle_beta 111.674 _cell_angle_gamma 90.000 _cell_length_a 10.2826 _cell_length_b 16.2448 _cell_length_c 14.9849 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7685 _cod_data_source_file hg5468Isup2.hkl _cod_data_source_block I _shelx_title ' import R = New: P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.79 _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 79843.97 81691.51 955.54 o 3 0 0 31045.21 32432.55 505.92 o 4 0 0 3352.35 3754.89 79.50 o 5 0 0 13627.23 14060.63 258.65 o 6 0 0 8916.63 8499.56 221.44 o 7 0 0 8575.82 8401.80 181.28 o 8 0 0 26026.22 25285.07 460.74 o 9 0 0 10667.91 11104.80 190.15 o 10 0 0 7148.69 7010.26 180.07 o 11 0 0 4155.47 4228.06 138.03 o 12 0 0 637.89 423.25 86.89 o 2 1 0 399.63 319.23 12.08 o 3 1 0 5203.40 5325.50 58.45 o 4 1 0 10473.02 11044.39 138.41 o 5 1 0 6.95 19.67 12.90 o 6 1 0 6111.00 6108.40 96.68 o 7 1 0 6336.68 6332.18 94.07 o 8 1 0 5219.02 5515.30 85.31 o 9 1 0 190.98 190.15 17.72 o 10 1 0 1067.70 959.16 44.62 o 11 1 0 953.52 1036.74 53.99 o 12 1 0 29.40 -35.38 35.92 o 1 2 0 130827.13 129466.95 1523.18 o 2 2 0 4220.54 3903.67 38.22 o 3 2 0 4093.47 4293.59 46.96 o 4 2 0 1650.26 1639.85 24.33 o 5 2 0 4009.60 3795.30 56.38 o 6 2 0 13404.90 13563.91 161.05 o 7 2 0 12232.39 12045.18 149.59 o 8 2 0 3883.48 3927.97 61.53 o 9 2 0 8157.80 8286.99 107.70 o 10 2 0 4775.26 4878.68 103.44 o 11 2 0 1678.59 1689.95 63.20 o 12 2 0 18.41 -34.52 34.52 o 1 3 0 624.65 795.70 15.72 o 2 3 0 9962.62 10362.67 106.04 o 3 3 0 2880.50 2848.32 32.27 o 4 3 0 16955.54 18045.04 200.28 o 5 3 0 3240.87 3159.14 49.87 o 6 3 0 5.11 2.71 8.49 o 7 3 0 6286.72 6250.60 81.58 o 8 3 0 72.42 65.29 12.04 o 9 3 0 582.42 572.57 32.28 o 10 3 0 537.97 512.01 32.86 o 11 3 0 21.44 -10.91 24.88 o 12 3 0 664.22 761.02 76.31 o 0 4 0 5736.94 5941.65 81.20 o 1 4 0 8395.48 8117.67 78.66 o 2 4 0 3357.46 3576.03 38.29 o 3 4 0 7584.13 8155.68 77.51 o 4 4 0 2617.96 2694.89 38.50 o 5 4 0 903.84 939.79 31.76 o 6 4 0 1199.38 1100.69 39.38 o 7 4 0 232.15 228.67 17.62 o 8 4 0 1596.13 1500.06 34.90 o 9 4 0 910.63 816.41 37.90 o 10 4 0 734.50 743.57 38.29 o 11 4 0 526.67 630.37 44.60 o 12 4 0 76.80 50.62 42.30 o 1 5 0 225.80 227.88 10.71 o 2 5 0 18368.35 18633.12 173.53 o 3 5 0 47018.56 48153.52 415.18 o 4 5 0 35815.62 34933.13 378.29 o 5 5 0 40666.03 40499.20 438.08 o 6 5 0 16629.02 16348.86 193.43 o 7 5 0 8837.70 8488.94 104.70 o 8 5 0 585.10 526.52 21.11 o 9 5 0 1705.45 1602.37 55.27 o 10 5 0 1349.64 1280.12 48.34 o 11 5 0 627.96 640.97 45.39 o 12 5 0 702.49 640.22 72.79 o 0 6 0 440.99 579.08 19.57 o 1 6 0 1155.32 1220.43 18.56 o 2 6 0 1292.86 1450.22 23.10 o 3 6 0 296.49 301.61 12.95 o 4 6 0 15529.38 15365.06 162.48 o 5 6 0 4182.99 4369.13 64.73 o 6 6 0 1085.75 1046.24 51.59 o 7 6 0 903.95 869.71 26.97 o 8 6 0 488.65 498.56 30.94 o 9 6 0 51.76 51.44 19.37 o 10 6 0 39.36 38.24 20.06 o 11 6 0 339.68 288.77 32.66 o 1 7 0 128.46 150.11 9.73 o 2 7 0 35478.48 35024.00 345.75 o 3 7 0 31630.34 32056.98 319.59 o 4 7 0 29827.91 29487.49 297.23 o 5 7 0 12901.00 12559.92 139.62 o 6 7 0 8458.06 8425.87 137.36 o 7 7 0 657.64 677.93 55.92 o 8 7 0 20.02 -16.92 16.92 o 9 7 0 2325.94 2402.23 69.51 o 10 7 0 1165.11 1138.21 55.39 o 11 7 0 2328.42 2553.22 114.20 o 0 8 0 11726.85 10530.91 162.55 o 1 8 0 15523.46 15469.76 164.37 o 2 8 0 6457.22 6167.56 76.25 o 3 8 0 9978.56 9690.07 111.21 o 4 8 0 1223.22 1214.03 28.36 o 5 8 0 64.59 51.13 10.30 o 6 8 0 650.90 628.00 22.59 o 7 8 0 1402.98 1323.46 51.58 o 8 8 0 2719.06 2684.68 71.31 o 9 8 0 1305.38 1332.15 58.66 o 10 8 0 0.54 1.29 21.15 o 11 8 0 7.17 -24.14 32.92 o 1 9 0 779.21 908.12 24.24 o 2 9 0 6793.14 6488.95 81.33 o 3 9 0 5658.24 5561.44 78.92 o 4 9 0 9.96 11.57 9.09 o 5 9 0 34.47 28.93 9.96 o 6 9 0 1118.14 1054.15 30.02 o 7 9 0 240.57 264.48 33.04 o 8 9 0 994.22 1005.82 58.98 o 9 9 0 449.56 561.65 41.65 o 10 9 0 770.80 742.86 48.07 o 11 9 0 419.48 481.57 74.28 o 0 10 0 2385.31 2159.54 53.47 o 1 10 0 7.32 -9.89 9.89 o 2 10 0 1169.63 1085.47 49.56 o 3 10 0 874.61 833.87 27.76 o 4 10 0 555.76 510.17 22.19 o 5 10 0 2157.68 2039.70 41.76 o 6 10 0 293.32 295.18 24.57 o 7 10 0 17.88 9.84 15.06 o 8 10 0 575.64 554.60 47.39 o 9 10 0 172.24 143.78 28.30 o 10 10 0 84.55 82.10 37.02 o 1 11 0 72.21 67.35 14.71 o 2 11 0 179.56 168.10 28.93 o 3 11 0 21.85 12.27 11.32 o 4 11 0 2665.15 2573.59 52.84 o 5 11 0 4214.11 4160.90 73.27 o 6 11 0 180.29 204.25 20.42 o 7 11 0 182.48 141.76 29.88 o 8 11 0 7.61 3.28 26.68 o 9 11 0 1018.08 979.49 54.83 o 10 11 0 31.93 20.52 24.62 o 0 12 0 2684.38 2485.27 61.53 o 1 12 0 1943.05 1925.17 41.16 o 2 12 0 1776.59 1692.45 51.81 o 3 12 0 2691.72 2586.82 64.81 o 4 12 0 0.53 1.76 12.99 o 5 12 0 68.49 65.54 15.86 o 6 12 0 1088.47 1132.50 43.86 o 7 12 0 1748.26 1668.73 56.86 o 8 12 0 87.50 71.90 31.54 o 9 12 0 269.22 213.30 39.00 o 10 12 0 44.61 -14.72 38.65 o 1 13 0 2050.11 1977.60 39.67 o 2 13 0 8468.39 8258.57 137.63 o 3 13 0 4826.22 4962.42 101.55 o 4 13 0 13854.31 14023.82 180.79 o 5 13 0 9662.55 10029.69 180.01 o 6 13 0 2904.03 2925.98 75.66 o 7 13 0 1581.61 1626.42 75.15 o 8 13 0 13.29 -7.43 27.95 o 9 13 0 484.26 515.89 74.62 o 0 14 0 290.51 312.05 25.35 o 1 14 0 1332.95 1288.57 34.05 o 2 14 0 118.51 124.91 24.15 o 3 14 0 104.91 119.53 23.31 o 4 14 0 184.47 204.46 27.39 o 5 14 0 858.93 849.63 102.36 o 6 14 0 1589.34 1630.52 61.18 o 7 14 0 3266.51 3291.63 106.27 o 8 14 0 196.88 120.56 35.76 o 9 14 0 28.41 28.29 41.23 o 1 15 0 1757.64 1674.57 38.36 o 2 15 0 5387.71 5262.45 91.29 o 3 15 0 9260.42 9438.06 160.51 o 4 15 0 8835.06 9100.38 157.84 o 5 15 0 9153.73 9319.73 162.20 o 6 15 0 1784.96 1693.16 110.04 o 7 15 0 1829.58 1921.21 107.41 o 8 15 0 0.27 -17.47 29.53 o 0 16 0 731.13 707.20 37.70 o 1 16 0 570.04 534.53 23.82 o 2 16 0 8.58 33.06 15.78 o 3 16 0 181.75 138.57 26.73 o 4 16 0 0.65 3.67 22.14 o 5 16 0 57.38 59.66 24.94 o 6 16 0 203.08 225.42 78.24 o 7 16 0 129.56 108.83 37.41 o 8 16 0 0.21 -26.99 31.65 o 1 17 0 17.98 -9.80 20.31 o 2 17 0 71.77 74.54 19.32 o 3 17 0 452.73 451.61 31.84 o 4 17 0 1072.62 1000.46 55.84 o 5 17 0 105.65 103.35 27.97 o 6 17 0 593.42 721.53 62.47 o 7 17 0 1.20 -5.61 31.56 o 0 18 0 3657.85 3922.85 140.55 o 1 18 0 417.17 426.42 39.67 o 2 18 0 1330.01 1282.02 62.58 o 3 18 0 75.12 82.89 30.29 o 4 18 0 76.86 46.02 27.28 o 5 18 0 115.23 104.00 30.64 o 6 18 0 163.12 271.68 45.94 o 1 19 0 117.93 141.27 30.65 o 2 19 0 317.99 358.88 39.61 o 3 19 0 20.25 38.37 26.98 o 4 19 0 0.27 -25.04 25.04 o 5 19 0 19.35 -15.17 32.64 o 0 20 0 5501.11 6142.59 195.41 o 1 20 0 3625.55 3677.48 103.85 o 2 20 0 2421.72 2669.96 89.09 o 3 20 0 1338.59 1392.26 91.60 o 4 20 0 52.58 58.86 61.67 o 1 21 0 55.98 89.53 33.60 o -12 1 1 92.24 35.74 39.64 o -11 1 1 443.59 385.57 34.74 o -10 1 1 563.71 486.20 28.65 o -9 1 1 100.77 74.26 12.94 o -8 1 1 163.54 163.43 14.35 o -7 1 1 977.56 941.82 25.20 o -6 1 1 5678.29 5628.10 78.38 o -5 1 1 185.03 171.84 11.49 o -4 1 1 10510.65 10722.14 103.96 o -3 1 1 3372.11 3263.94 34.12 o -2 1 1 17091.56 17790.24 139.68 o 1 1 1 332.71 300.25 8.56 o 2 1 1 175.64 221.23 10.78 o 3 1 1 1556.72 1543.71 22.54 o 4 1 1 1390.57 1367.53 34.72 o 5 1 1 7499.36 7586.00 98.57 o 6 1 1 1103.80 1130.41 31.40 o 7 1 1 19.44 24.35 13.47 o 8 1 1 281.08 240.79 21.12 o 9 1 1 217.74 213.40 29.63 o 10 1 1 223.05 274.10 25.41 o 11 1 1 66.96 65.16 24.65 o 12 1 1 84.64 115.83 46.01 o -12 2 1 234.65 328.97 56.46 o -11 2 1 47.43 54.01 22.73 o -10 2 1 23.94 6.99 15.13 o -9 2 1 206.74 190.03 14.98 o -8 2 1 215.80 243.36 21.98 o -7 2 1 4658.31 4555.86 55.85 o -6 2 1 15034.58 15197.71 160.23 o -5 2 1 886.42 847.41 21.03 o -4 2 1 1394.05 1525.47 20.51 o -3 2 1 390.99 454.43 12.23 o -2 2 1 39636.78 40635.78 316.77 o -1 2 1 6117.95 6320.41 64.85 o 0 2 1 5007.81 5224.20 65.33 o 1 2 1 14817.52 14868.54 126.02 o 2 2 1 637.83 645.73 13.59 o 3 2 1 34.00 61.09 6.75 o 4 2 1 5770.65 6119.91 73.50 o 5 2 1 971.76 988.82 27.34 o 6 2 1 5601.09 5554.45 108.79 o 7 2 1 3160.14 3113.23 57.59 o 8 2 1 5405.68 5415.22 92.09 o 9 2 1 1930.59 1864.84 60.17 o 10 2 1 1699.05 1924.55 58.13 o 11 2 1 18.27 47.03 24.56 o 12 2 1 189.92 273.79 55.93 o -12 3 1 2773.41 2792.88 126.35 o -11 3 1 3285.65 3428.84 85.22 o -10 3 1 2872.88 3104.17 66.59 o -9 3 1 8963.01 8973.28 127.37 o -8 3 1 1619.38 1562.77 42.48 o -7 3 1 1192.50 1187.22 34.41 o -6 3 1 8476.11 8339.66 108.78 o -5 3 1 13128.10 13254.89 156.84 o -4 3 1 73725.64 74571.94 676.38 o -3 3 1 11740.79 11760.07 111.58 o -2 3 1 30928.52 31177.10 259.81 o -1 3 1 48908.00 48393.93 403.51 o 0 3 1 10426.90 10831.09 93.95 o 1 3 1 649.67 640.48 12.92 o 2 3 1 59.32 97.21 6.54 o 3 3 1 15150.34 15159.04 162.69 o 4 3 1 41966.24 42550.57 566.39 o 5 3 1 37236.13 37126.03 400.63 o 6 3 1 12105.26 12010.49 148.72 o 7 3 1 1329.74 1324.09 37.09 o 8 3 1 3273.69 3313.30 63.56 o 9 3 1 1157.57 1241.78 44.53 o 10 3 1 522.10 478.83 32.85 o 11 3 1 341.24 359.63 36.35 o 12 3 1 461.26 526.04 68.83 o -12 4 1 47.21 68.24 44.85 o -11 4 1 553.60 571.23 40.76 o -10 4 1 12.70 55.19 18.27 o -9 4 1 7.49 -14.09 14.09 o -8 4 1 242.20 236.35 20.71 o -7 4 1 454.43 384.08 22.65 o -6 4 1 3347.70 3120.57 58.28 o -5 4 1 380.35 319.24 18.11 o -4 4 1 4333.71 4239.17 49.47 o -3 4 1 3.01 10.34 4.78 o -2 4 1 39620.71 39341.61 368.08 o -1 4 1 24976.47 25607.13 215.28 o 0 4 1 3485.81 3412.83 45.85 o 1 4 1 555.60 654.14 13.31 o 2 4 1 2720.53 2840.71 36.16 o 3 4 1 458.91 488.28 13.99 o 4 4 1 3234.24 3271.99 51.81 o 5 4 1 3458.10 3243.56 81.47 o 6 4 1 4208.34 4199.95 67.12 o 7 4 1 9397.83 9501.37 127.05 o 8 4 1 1812.18 1840.85 57.04 o 9 4 1 71.13 65.01 19.07 o 10 4 1 4.50 -16.36 17.12 o 11 4 1 817.19 1029.69 56.26 o -12 5 1 2745.07 2745.58 145.75 o -11 5 1 3308.40 3381.07 103.14 o -10 5 1 3947.32 3993.73 85.40 o -9 5 1 5583.81 5789.55 103.85 o -8 5 1 8615.73 8657.83 122.93 o -7 5 1 361.31 305.55 22.98 o -6 5 1 367.70 322.50 20.11 o -5 5 1 31534.96 31523.18 343.66 o -4 5 1 34208.07 33290.08 327.62 o -3 5 1 59467.80 60617.68 501.70 o -2 5 1 16287.68 16234.67 189.75 o -1 5 1 46274.08 45388.76 377.31 o 0 5 1 1375.10 1533.50 30.75 o 1 5 1 55.36 102.78 8.39 o 2 5 1 12.27 41.99 6.53 o 3 5 1 10478.13 11074.85 119.36 o 4 5 1 23883.53 23295.52 258.10 o 5 5 1 29842.47 28820.93 356.14 o 6 5 1 11547.57 11594.91 162.86 o 7 5 1 9953.09 9775.89 130.66 o 8 5 1 3326.97 3468.77 71.05 o 9 5 1 182.50 146.93 22.40 o 10 5 1 257.98 229.04 26.64 o 11 5 1 122.54 61.79 27.68 o -12 6 1 16.60 34.16 39.60 o -11 6 1 388.04 481.76 46.74 o -10 6 1 70.51 65.86 19.68 o -9 6 1 1110.76 1079.07 42.55 o -8 6 1 1183.54 1043.57 39.94 o -7 6 1 73.31 59.39 14.87 o -6 6 1 58.42 72.77 17.48 o -5 6 1 12919.05 13063.17 154.24 o -4 6 1 5352.01 5154.65 70.79 o -3 6 1 145.59 193.75 12.49 o -2 6 1 874.87 808.89 16.81 o -1 6 1 256.98 307.72 11.13 o 0 6 1 10689.92 11129.92 117.66 o 1 6 1 15347.56 15929.50 133.55 o 2 6 1 760.56 697.61 17.60 o 3 6 1 7667.87 7818.18 98.33 o 4 6 1 1246.76 1199.37 33.47 o 5 6 1 7238.70 7254.82 96.79 o 6 6 1 4089.00 3962.56 83.33 o 7 6 1 6221.48 6281.58 87.57 o 8 6 1 45.80 66.58 18.91 o 9 6 1 7.44 10.11 17.55 o 10 6 1 230.82 250.68 28.17 o 11 6 1 1100.54 1083.35 51.89 o -11 7 1 19.38 -9.29 33.10 o -10 7 1 31.89 38.93 20.85 o -9 7 1 1287.57 1269.38 52.40 o -8 7 1 845.87 933.58 65.34 o -7 7 1 241.34 223.32 27.49 o -6 7 1 217.90 208.39 16.57 o -5 7 1 3352.64 3214.40 54.44 o -4 7 1 17888.01 17877.97 204.12 o -3 7 1 16362.71 16062.45 184.11 o -2 7 1 9483.05 9407.03 122.25 o -1 7 1 17046.32 17257.64 186.50 o 0 7 1 22.52 26.23 6.88 o 1 7 1 1408.56 1495.14 25.99 o 2 7 1 2595.33 2443.25 45.45 o 3 7 1 13407.42 13606.90 147.88 o 4 7 1 1467.04 1642.10 34.89 o 5 7 1 2794.40 2736.27 46.21 o 6 7 1 882.97 967.59 47.15 o 7 7 1 4780.91 4604.96 86.23 o 8 7 1 3179.81 3130.47 99.73 o 9 7 1 813.94 847.13 47.81 o 10 7 1 3.62 2.31 20.78 o 11 7 1 258.80 247.72 34.09 o -11 8 1 191.66 198.18 46.55 o -10 8 1 795.97 792.89 46.68 o -9 8 1 3161.63 3087.27 78.19 o -8 8 1 7563.62 7476.47 129.65 o -7 8 1 2579.00 2566.48 75.53 o -6 8 1 8131.80 8134.09 110.35 o -5 8 1 10961.56 10511.63 133.17 o -4 8 1 10468.72 10662.14 132.58 o -3 8 1 55.80 85.20 10.53 o -2 8 1 5604.57 5393.60 73.45 o -1 8 1 4802.04 4748.34 66.35 o 0 8 1 46052.16 45264.23 620.81 o 1 8 1 45314.26 44839.45 440.75 o 2 8 1 19783.44 19976.97 240.98 o 3 8 1 7818.01 7488.24 91.56 o 4 8 1 6631.63 6754.21 86.03 o 5 8 1 566.63 575.29 22.71 o 6 8 1 2862.56 2783.49 49.48 o 7 8 1 5.24 -19.19 19.28 o 8 8 1 1609.74 1588.86 58.31 o 9 8 1 1497.32 1573.20 71.81 o 10 8 1 758.73 776.96 49.51 o 11 8 1 1718.13 1651.13 92.24 o -11 9 1 2.31 -23.39 39.94 o -10 9 1 316.86 401.51 43.52 o -9 9 1 162.94 210.10 28.93 o -8 9 1 489.94 468.58 43.82 o -7 9 1 1320.65 1394.89 72.42 o -6 9 1 425.73 426.77 23.33 o -5 9 1 564.07 544.90 24.93 o -4 9 1 512.81 494.26 21.82 o -3 9 1 151.13 201.68 14.20 o -2 9 1 1694.89 1572.80 41.90 o -1 9 1 164.75 158.67 16.51 o 0 9 1 14889.04 14874.77 157.82 o 1 9 1 7.60 17.77 10.23 o 2 9 1 16319.26 15961.68 158.52 o 3 9 1 13220.60 12810.62 144.29 o 4 9 1 196.39 200.79 15.32 o 5 9 1 411.86 362.85 19.75 o 6 9 1 67.20 65.77 13.28 o 7 9 1 3007.34 3055.82 89.46 o 8 9 1 4741.56 4727.53 119.45 o 9 9 1 1714.25 1954.95 68.64 o 10 9 1 1744.53 1770.84 94.87 o -11 10 1 2.56 -7.48 34.92 o -10 10 1 1455.26 1594.49 65.59 o -9 10 1 6848.08 7115.10 134.20 o -8 10 1 13483.62 13621.68 241.63 o -7 10 1 9906.17 10016.27 136.17 o -6 10 1 16387.29 16595.85 202.77 o -5 10 1 14620.37 14414.58 177.74 o -4 10 1 6474.50 6486.76 114.43 o -3 10 1 1543.87 1506.91 45.44 o -2 10 1 6826.74 6489.38 105.91 o -1 10 1 6930.23 6899.01 84.08 o 0 10 1 33833.67 32433.16 354.91 o 1 10 1 55727.31 53622.99 576.56 o 2 10 1 32873.63 32001.97 322.40 o 3 10 1 11693.70 11341.38 145.15 o 4 10 1 4089.87 4083.04 69.99 o 5 10 1 135.22 122.84 14.93 o 6 10 1 27.49 28.86 14.21 o 7 10 1 6466.92 6425.73 141.79 o 8 10 1 4103.33 4079.72 133.45 o 9 10 1 4222.74 4280.23 141.20 o 10 10 1 2356.53 2713.37 85.69 o 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