data_2241057 _cell_angle_alpha 90.000 _cell_angle_beta 93.273 _cell_angle_gamma 90.000 _cell_length_a 9.2726 _cell_length_b 11.3948 _cell_length_c 12.1472 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.7108 _cod_data_source_file su5193VIsup7.hkl _cod_data_source_block VI _shelx_title ' o1cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 1631.14 1659.49 20.54 o 3 0 0 94.53 102.12 5.78 o 4 0 0 335.92 327.01 12.18 o 5 0 0 489.62 537.90 22.16 o 6 0 0 1310.16 1053.77 142.89 o 7 0 0 3993.59 3752.11 97.74 o 8 0 0 2311.12 2246.06 120.94 o 9 0 0 354.35 370.46 27.91 o 10 0 0 1790.66 1782.25 112.81 o 11 0 0 2124.80 2220.41 133.41 o 12 0 0 17.52 47.49 36.77 o 13 0 0 269.75 285.03 59.23 o 2 1 0 1254.24 1190.72 19.05 o 3 1 0 3416.71 3386.72 43.04 o 4 1 0 4566.57 4395.08 35.48 o 5 1 0 12750.05 12111.91 184.95 o 6 1 0 11504.91 10971.50 173.58 o 7 1 0 695.27 692.81 45.56 o 8 1 0 19.47 14.02 6.67 o 9 1 0 0.52 8.28 9.10 o 10 1 0 29.96 17.25 11.79 o 11 1 0 588.31 596.94 59.86 o 12 1 0 1036.16 1006.93 68.34 o 1 2 0 3449.66 3390.71 64.73 o 2 2 0 3492.27 3382.61 32.52 o 3 2 0 174.41 162.63 6.15 o 4 2 0 366.37 310.51 17.78 o 5 2 0 2.75 0.72 4.84 o 6 2 0 235.79 207.21 11.16 o 7 2 0 2440.87 2307.47 67.81 o 8 2 0 2165.40 2264.94 52.32 o 9 2 0 575.10 632.39 33.93 o 10 2 0 658.56 707.78 38.24 o 11 2 0 767.45 783.28 72.75 o 12 2 0 195.37 175.21 31.25 o 1 3 0 742.05 662.45 18.08 o 2 3 0 6867.20 7064.53 70.90 o 3 3 0 1057.94 1014.11 43.49 o 4 3 0 3566.59 3546.77 62.83 o 5 3 0 1494.80 1493.74 70.56 o 6 3 0 2691.88 2501.30 45.25 o 7 3 0 1241.28 1233.46 40.56 o 8 3 0 6.09 6.97 7.72 o 9 3 0 2.47 9.78 8.37 o 10 3 0 3.52 -18.61 18.61 o 11 3 0 178.64 176.99 24.97 o 12 3 0 459.02 443.09 61.67 o 0 4 0 4491.31 4825.29 70.94 o 1 4 0 934.88 831.63 17.74 o 2 4 0 963.36 930.96 25.77 o 3 4 0 52.87 48.68 6.56 o 4 4 0 381.93 404.17 31.78 o 5 4 0 121.33 99.65 7.42 o 6 4 0 163.25 173.55 15.56 o 7 4 0 411.70 453.89 24.81 o 8 4 0 271.45 263.77 20.26 o 9 4 0 172.23 179.02 33.04 o 10 4 0 113.03 74.76 17.95 o 11 4 0 74.52 73.39 23.68 o 12 4 0 86.20 59.39 28.72 o 1 5 0 2277.85 2560.92 71.81 o 2 5 0 91.98 94.70 7.76 o 3 5 0 472.75 473.51 18.77 o 4 5 0 515.34 513.11 19.43 o 5 5 0 0.92 -2.63 4.70 o 6 5 0 30.47 19.24 10.02 o 7 5 0 53.39 52.48 12.09 o 8 5 0 58.29 55.82 14.85 o 9 5 0 1.56 -9.07 11.49 o 10 5 0 66.04 85.47 14.23 o 11 5 0 19.58 5.94 16.40 o 12 5 0 6.03 -11.41 17.48 o 0 6 0 2004.25 2654.15 52.05 o 1 6 0 1187.12 1264.30 31.51 o 2 6 0 5.40 15.35 10.98 o 3 6 0 13.86 12.76 5.23 o 4 6 0 984.07 902.10 65.20 o 5 6 0 195.88 193.77 11.98 o 6 6 0 248.51 232.69 23.37 o 7 6 0 449.72 447.45 40.27 o 8 6 0 0.83 -0.97 26.85 o 9 6 0 9.43 3.28 11.51 o 10 6 0 10.37 13.02 18.70 o 11 6 0 18.23 28.06 18.74 o 12 6 0 60.21 35.06 23.70 o 1 7 0 1468.26 1461.79 67.15 o 2 7 0 3273.91 3374.36 85.74 o 3 7 0 6.18 11.90 5.58 o 4 7 0 33.86 14.16 8.26 o 5 7 0 884.99 927.48 77.09 o 6 7 0 731.80 721.88 41.77 o 7 7 0 482.27 482.63 35.89 o 8 7 0 3.28 -13.53 13.53 o 9 7 0 37.41 7.91 14.24 o 10 7 0 4.51 8.10 15.74 o 11 7 0 8.94 34.42 50.28 o 0 8 0 4522.85 4145.05 90.53 o 1 8 0 3028.43 3121.86 99.63 o 2 8 0 14.97 18.75 6.97 o 3 8 0 8.42 9.36 4.90 o 4 8 0 778.14 786.50 32.37 o 5 8 0 191.63 166.34 17.10 o 6 8 0 783.29 727.90 48.36 o 7 8 0 1053.93 1065.09 101.73 o 8 8 0 123.99 115.64 20.32 o 9 8 0 80.87 59.72 15.49 o 10 8 0 224.70 230.81 34.10 o 11 8 0 440.66 531.58 49.06 o 1 9 0 1735.07 1672.18 51.87 o 2 9 0 901.96 831.20 37.07 o 3 9 0 142.03 129.58 14.57 o 4 9 0 43.30 46.38 13.21 o 5 9 0 5456.73 5307.74 102.56 o 6 9 0 2250.55 2230.17 63.18 o 7 9 0 32.34 30.56 13.87 o 8 9 0 32.87 17.13 13.80 o 9 9 0 7.56 -15.15 15.15 o 10 9 0 9.48 9.09 21.74 o 0 10 0 9926.64 8863.33 218.39 o 1 10 0 1499.31 1528.59 57.28 o 2 10 0 125.05 137.04 13.04 o 3 10 0 104.88 99.49 12.18 o 4 10 0 17.86 17.76 7.75 o 5 10 0 107.80 93.59 12.65 o 6 10 0 191.78 217.52 22.88 o 7 10 0 612.70 621.23 36.52 o 8 10 0 457.05 448.86 32.70 o 9 10 0 188.96 192.41 23.21 o 10 10 0 267.50 299.43 31.16 o 1 11 0 347.98 380.28 24.11 o 2 11 0 202.70 208.95 17.10 o 3 11 0 1013.29 979.84 49.34 o 4 11 0 490.30 486.51 25.68 o 5 11 0 1665.54 1569.59 106.23 o 6 11 0 991.19 1007.79 46.46 o 7 11 0 240.51 248.34 26.03 o 8 11 0 28.82 9.07 14.42 o 9 11 0 37.21 42.28 15.94 o 0 12 0 2066.88 1811.65 105.89 o 1 12 0 585.24 612.35 46.31 o 2 12 0 428.85 465.91 28.19 o 3 12 0 148.93 167.88 16.54 o 4 12 0 19.06 15.76 11.05 o 5 12 0 1.31 1.71 12.57 o 6 12 0 65.43 65.50 16.25 o 7 12 0 334.12 322.22 28.94 o 8 12 0 193.93 224.98 26.93 o 1 13 0 22.32 16.21 31.74 o 2 13 0 209.17 244.92 31.41 o 3 13 0 568.65 551.42 52.59 o 4 13 0 356.15 328.17 58.96 o 5 13 0 132.12 155.76 28.88 o 6 13 0 110.94 147.71 46.13 o 7 13 0 273.09 336.61 40.69 o 0 14 0 48.97 46.58 30.86 o 1 14 0 73.86 56.02 27.56 o 2 14 0 538.05 551.84 46.38 o 3 14 0 91.50 98.92 24.36 o 4 14 0 30.81 29.03 16.15 o 5 14 0 197.77 250.24 55.03 o 6 14 0 2.93 -24.56 24.56 o 1 15 0 347.41 347.18 40.65 o 2 15 0 1.06 30.42 17.09 o 3 15 0 147.62 171.05 29.20 o 4 15 0 41.71 21.97 28.41 o 0 16 0 183.16 243.24 48.15 o -13 1 1 144.18 180.74 33.13 o -12 1 1 163.10 164.03 29.74 o -11 1 1 3.20 41.65 18.65 o -10 1 1 6.80 10.47 18.14 o -9 1 1 458.09 514.31 42.45 o -8 1 1 24.03 13.94 13.87 o -7 1 1 67.80 75.79 9.62 o -6 1 1 166.09 174.83 12.34 o -5 1 1 184.52 186.45 17.18 o -4 1 1 25.96 31.91 5.33 o -3 1 1 3992.73 4099.49 56.28 o -2 1 1 3674.67 3629.28 66.00 o 1 1 1 693.46 715.32 24.91 o 2 1 1 972.41 1039.78 20.56 o 3 1 1 846.49 907.49 14.47 o 4 1 1 0.31 2.85 2.27 o 5 1 1 446.70 457.91 11.99 o 6 1 1 175.76 158.03 9.30 o 7 1 1 93.77 96.94 6.40 o 8 1 1 574.94 526.35 25.08 o 9 1 1 312.70 317.18 18.30 o 10 1 1 244.82 270.49 23.95 o 11 1 1 9.29 17.81 30.87 o 12 1 1 23.34 20.46 21.22 o -12 2 1 1.04 -24.86 24.86 o -11 2 1 46.76 44.01 13.86 o -10 2 1 108.21 116.19 18.27 o -9 2 1 75.73 86.20 14.06 o -8 2 1 1351.47 1352.97 74.60 o -7 2 1 2511.14 2479.36 53.54 o -6 2 1 4737.22 4911.12 85.24 o -5 2 1 1085.41 1276.41 37.72 o -4 2 1 1233.47 1330.37 37.41 o -3 2 1 2759.49 2791.67 33.18 o -2 2 1 3.39 9.14 2.08 o -1 2 1 3714.85 3820.74 45.05 o 0 2 1 1480.09 1536.81 25.96 o 1 2 1 4836.73 4840.97 44.27 o 2 2 1 990.40 1039.78 22.99 o 3 2 1 2396.89 2301.22 47.73 o 4 2 1 5399.58 5343.78 55.29 o 5 2 1 3262.74 3247.90 54.53 o 6 2 1 7.90 8.23 8.51 o 7 2 1 387.67 394.76 15.25 o 8 2 1 72.23 69.81 7.55 o 9 2 1 18.19 19.99 7.22 o 10 2 1 104.69 89.70 16.42 o 11 2 1 632.66 616.53 50.68 o 12 2 1 22.90 3.97 23.01 o -12 3 1 607.85 640.59 55.03 o -11 3 1 100.50 113.34 18.45 o -10 3 1 171.43 167.68 21.45 o -9 3 1 1529.01 1562.73 71.96 o -8 3 1 1339.72 1317.60 42.38 o -7 3 1 261.28 280.92 28.37 o -6 3 1 0.03 -4.16 7.42 o -5 3 1 1163.57 1168.83 39.76 o -4 3 1 55.16 62.51 9.16 o -3 3 1 4207.36 4141.14 97.63 o -2 3 1 9791.46 9034.13 120.99 o -1 3 1 14051.58 13510.62 166.41 o 0 3 1 5648.15 5631.87 50.15 o 1 3 1 474.24 510.22 13.72 o 2 3 1 1366.08 1283.37 46.73 o 3 3 1 552.21 473.05 15.57 o 4 3 1 80.54 74.69 5.15 o 5 3 1 3642.82 3703.79 45.47 o 6 3 1 1366.76 1329.80 45.74 o 7 3 1 41.96 50.95 6.19 o 8 3 1 2300.13 2319.08 103.81 o 9 3 1 2117.30 2061.11 63.05 o 10 3 1 1109.78 1192.31 50.84 o 11 3 1 12.05 16.17 15.30 o 12 3 1 84.86 47.79 38.17 o -12 4 1 29.92 12.33 20.09 o -11 4 1 18.31 16.66 21.69 o -10 4 1 78.76 64.42 16.17 o -9 4 1 11.47 16.84 11.94 o -8 4 1 2056.85 2153.81 67.55 o -7 4 1 6558.25 6400.50 316.34 o -6 4 1 6091.47 6360.21 154.25 o -5 4 1 51.89 41.00 9.70 o -4 4 1 2098.00 2025.05 70.11 o -3 4 1 7416.90 7485.01 231.28 o -2 4 1 2891.96 2831.07 48.07 o -1 4 1 4330.18 4455.94 45.26 o 0 4 1 2813.10 2812.55 26.15 o 1 4 1 475.69 491.01 28.44 o 2 4 1 3811.34 3728.12 93.44 o 3 4 1 12673.99 12641.70 204.69 o 4 4 1 9087.26 8535.00 103.18 o 5 4 1 1973.57 1900.06 70.49 o 6 4 1 133.58 125.51 9.17 o 7 4 1 389.35 427.63 24.37 o 8 4 1 80.69 83.91 12.18 o 9 4 1 2.57 8.16 11.14 o 10 4 1 1285.12 1254.31 63.18 o 11 4 1 808.68 881.66 56.09 o 12 4 1 104.71 99.94 53.04 o -12 5 1 598.86 648.47 51.23 o -11 5 1 241.09 277.09 45.96 o -10 5 1 336.18 357.92 44.21 o -9 5 1 2004.22 2060.23 69.13 o -8 5 1 3695.29 3699.93 130.52 o -7 5 1 21.70 42.30 14.23 o -6 5 1 313.74 274.28 13.15 o -5 5 1 230.22 226.19 18.97 o -4 5 1 361.54 337.65 16.93 o -3 5 1 2113.29 1965.38 34.36 o -2 5 1 14960.59 13891.92 144.34 o -1 5 1 15832.67 15755.51 118.85 o 0 5 1 3357.01 3335.67 32.36 o 1 5 1 1452.75 1510.19 29.25 o 2 5 1 1670.84 1633.82 65.77 o 3 5 1 1492.17 1458.01 63.85 o 4 5 1 1323.53 1253.23 61.42 o 5 5 1 2790.91 2844.89 70.75 o 6 5 1 1069.92 1039.03 44.75 o 7 5 1 218.27 225.19 21.79 o 8 5 1 3290.69 3359.21 86.64 o 9 5 1 2762.86 2821.60 70.33 o 10 5 1 608.83 643.75 35.95 o 11 5 1 4.00 -8.29 27.29 o 12 5 1 2.99 -14.40 30.07 o -12 6 1 7.88 13.69 40.52 o -11 6 1 4.59 -1.29 22.19 o -10 6 1 1.17 -11.89 11.89 o -9 6 1 13.95 0.12 13.42 o -8 6 1 1319.35 1346.15 57.20 o -7 6 1 4193.90 4251.99 148.93 o -6 6 1 5623.25 5193.14 123.56 o -5 6 1 364.74 362.80 18.09 o -4 6 1 1503.26 1388.97 26.48 o -3 6 1 2096.12 1980.37 42.21 o -2 6 1 1552.13 1472.65 40.13 o -1 6 1 190.71 174.03 9.32 o 0 6 1 1170.50 1173.18 23.39 o 1 6 1 1776.94 1792.89 31.68 o 2 6 1 2239.22 2004.07 58.60 o 3 6 1 7456.08 7522.48 166.36 o 4 6 1 7702.07 7768.27 175.65 o 5 6 1 2808.54 2777.32 74.04 o 6 6 1 302.01 297.14 25.64 o 7 6 1 45.93 52.74 13.45 o 8 6 1 9.83 13.90 12.49 o 9 6 1 65.04 76.91 18.68 o 10 6 1 748.54 795.68 40.82 o 11 6 1 756.25 857.89 56.86 o 12 6 1 169.97 228.20 33.91 o -11 7 1 139.36 176.19 42.43 o -10 7 1 323.81 340.24 33.15 o -9 7 1 1045.27 1003.05 53.13 o -8 7 1 337.15 359.74 31.71 o -7 7 1 27.63 54.68 17.19 o -6 7 1 625.59 631.76 25.31 o -5 7 1 194.81 175.72 12.54 o -4 7 1 571.24 571.88 16.47 o -3 7 1 3711.47 3470.35 59.79 o -2 7 1 6163.97 6280.45 120.07 o -1 7 1 6752.74 6785.82 90.68 o 0 7 1 2164.65 2049.89 34.27 o 1 7 1 915.45 910.19 23.90 o 2 7 1 508.81 497.19 22.09 o 3 7 1 43.14 50.83 9.18 o 4 7 1 34.94 38.26 16.57 o 5 7 1 832.12 874.47 44.67 o 6 7 1 1217.58 1260.29 54.66 o 7 7 1 22.35 16.35 12.83 o 8 7 1 2111.09 2215.79 78.04 o 9 7 1 1356.73 1359.52 82.68 o 10 7 1 591.30 616.82 44.85 o 11 7 1 25.64 14.04 17.85 o -11 8 1 158.00 131.79 38.20 o -10 8 1 29.50 36.01 16.74 o -9 8 1 189.84 202.04 27.67 o -8 8 1 891.76 885.80 40.94 o -7 8 1 1148.48 1100.06 44.39 o -6 8 1 3008.44 2956.23 90.30 o -5 8 1 247.81 247.65 16.34 o -4 8 1 1447.73 1380.29 32.84 o -3 8 1 632.53 625.53 23.54 o -2 8 1 38.58 24.23 8.32 o -1 8 1 520.25 554.08 36.90 o 0 8 1 96.37 107.75 9.16 o 1 8 1 1031.33 1047.12 36.56 o 2 8 1 1760.86 1697.65 48.99 o 3 8 1 1783.04 1826.27 47.06 o 4 8 1 1754.54 1729.16 48.03 o 5 8 1 1978.23 1916.40 52.87 o 6 8 1 166.50 198.83 25.87 o 7 8 1 234.61 219.65 27.80 o 8 8 1 827.24 799.63 50.12 o 9 8 1 34.64 35.72 22.85 o 10 8 1 4.22 -3.70 14.57 o 11 8 1 177.98 185.18 32.04 o -10 9 1 229.48 217.15 36.87 o -9 9 1 34.35 30.34 12.69 o -8 9 1 78.77 70.13 14.64 o -7 9 1 168.11 170.31 20.35 o -6 9 1 1243.77 1169.42 45.92 o -5 9 1 117.23 118.34 13.00 o -4 9 1 334.92 312.69 18.89 o -3 9 1 2180.71 2052.75 46.70 o -2 9 1 346.96 303.43 17.65 o -1 9 1 281.82 267.58 22.24 o 0 9 1 1356.68 1440.24 41.94 o 1 9 1 409.94 422.13 24.40 o 2 9 1 2.30 9.44 7.17 o 3 9 1 76.76 59.76 16.58 o 4 9 1 28.09 20.55 10.97 o 5 9 1 201.34 209.30 20.16 o 6 9 1 293.06 295.63 24.71 o 7 9 1 33.82 14.19 12.23 o 8 9 1 953.85 957.37 63.76 o 9 9 1 33.79 82.45 23.18 o 10 9 1 133.57 130.38 25.65 o -10 10 1 10.68 8.46 14.41 o -9 10 1 202.05 208.72 23.98 o -8 10 1 0.49 4.83 13.18 o -7 10 1 48.80 58.84 14.74 o -6 10 1 909.78 958.33 43.10 o -5 10 1 17.05 17.83 8.82 o -4 10 1 63.14 73.88 14.20 o -3 10 1 8.98 0.05 8.21 o -2 10 1 0.82 5.13 7.85 o -1 10 1 10.78 21.12 11.48 o 0 10 1 79.19 71.95 14.59 o 1 10 1 423.23 446.14 27.65 o 2 10 1 420.88 412.03 42.06 o 3 10 1 16.16 7.77 9.16 o 4 10 1 9.14 -9.13 10.19 o 5 10 1 350.26 363.92 25.91 o 6 10 1 127.83 136.75 18.71 o 7 10 1 14.33 5.54 12.18 o 8 10 1 492.06 457.05 33.72 o 9 10 1 0.79 3.96 13.33 o 10 10 1 21.43 17.30 16.06 o -9 11 1 97.56 105.51 19.15 o -8 11 1 34.75 30.53 15.84 o -7 11 1 25.11 30.53 19.21 o -6 11 1 294.33 298.60 29.57 o -5 11 1 46.95 41.43 9.84 o -4 11 1 130.89 140.72 15.13 o -3 11 1 95.67 91.52 13.24 o -2 11 1 28.16 23.87 9.95 o -1 11 1 456.07 388.69 22.66 o 0 11 1 78.45 83.86 19.65 o 1 11 1 129.92 150.40 15.74 o 2 11 1 151.84 132.54 16.71 o 3 11 1 4.11 -1.24 11.01 o 4 11 1 82.11 51.07 12.68 o 5 11 1 27.75 51.07 14.83 o 6 11 1 50.23 55.54 15.16 o 7 11 1 1.15 5.74 12.06 o 8 11 1 248.15 250.90 25.81 o 9 11 1 122.76 138.07 23.15 o -8 12 1 151.44 145.76 22.42 o -7 12 1 323.61 339.58 31.04 o -6 12 1 1.38 6.74 12.67 o -5 12 1 1.88 -2.85 13.33 o -4 12 1 8.83 4.21 9.64 o -3 12 1 339.65 347.12 23.21 o -2 12 1 12.84 16.70 9.89 o -1 12 1 14.58 5.21 10.18 o 0 12 1 641.16 579.83 42.79 o 1 12 1 4.04 0.23 29.15 o 2 12 1 49.61 16.95 12.48 o 3 12 1 224.29 205.26 27.49 o 4 12 1 325.74 287.62 58.41 o 5 12 1 36.52 27.51 13.38 o 6 12 1 105.04 125.12 19.49 o 7 12 1 27.16 30.50 14.95 o 8 12 1 282.12 315.75 39.18 o -7 13 1 23.35 23.78 15.91 o -6 13 1 604.33 670.00 48.88 o -5 13 1 55.27 56.33 24.34 o -4 13 1 155.46 165.44 17.81 o -3 13 1 87.19 92.88 20.72 o -2 13 1 565.41 514.64 42.88 o -1 13 1 497.38 481.72 41.54 o 0 13 1 4.17 -4.84 14.04 o 1 13 1 19.29 10.61 14.42 o 2 13 1 505.14 490.87 56.23 o 3 13 1 88.47 91.96 34.58 o 4 13 1 41.01 89.00 25.26 o 5 13 1 422.99 460.22 65.55 o 6 13 1 11.16 -8.17 28.67 o 7 13 1 21.61 -29.70 29.70 o -6 14 1 48.99 76.93 26.78 o -5 14 1 137.40 133.56 28.82 o -4 14 1 50.18 52.95 24.05 o -3 14 1 506.78 440.69 39.85 o -2 14 1 81.53 86.03 21.16 o -1 14 1 159.22 156.94 27.79 o 0 14 1 320.08 253.73 36.03 o 1 14 1 22.18 24.87 45.28 o 2 14 1 15.14 13.73 19.70 o 3 14 1 551.26 577.26 67.45 o 4 14 1 359.97 348.52 38.40 o 5 14 1 27.18 15.93 34.78 o 6 14 1 1.81 40.69 31.25 o -4 15 1 14.71 52.15 36.06 o -3 15 1 8.86 38.61 19.24 o -2 15 1 291.79 339.30 76.34 o -1 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