data_2019683 _cell_angle_alpha 90.000 _cell_angle_beta 90.701 _cell_angle_gamma 90.000 _cell_length_a 11.4760 _cell_length_b 11.6410 _cell_length_c 14.0640 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.7400 _[local]_cod_data_source_file wq3072IIsup3.hkl _[local]_cod_data_source_block II _shelx_title ' IN C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.58 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 33420.34 27171.40 391.01 o 4 0 0 25879.99 23842.69 628.74 o 6 0 0 8014.12 7507.92 249.46 o 8 0 0 7776.32 8287.26 306.29 o 10 0 0 6857.26 7716.70 308.59 o 12 0 0 2750.88 3384.99 534.25 o 14 0 0 554.59 502.73 123.19 o 1 1 0 3396.75 96.78 8.43 o 3 1 0 1817.71 1812.16 69.11 o 5 1 0 1081.13 1514.98 89.72 o 7 1 0 2797.23 3457.11 132.04 o 9 1 0 1150.56 1024.17 84.98 o 11 1 0 5.08 36.63 24.05 o 13 1 0 277.50 219.24 57.80 o 15 1 0 11.31 57.75 66.06 o 0 2 0 6274.01 6940.11 155.21 o 2 2 0 10791.58 9202.59 111.77 o 4 2 0 15268.03 13545.72 180.01 o 6 2 0 5249.45 4851.04 117.48 o 8 2 0 5208.81 5171.94 180.71 o 10 2 0 2908.47 2811.10 150.96 o 12 2 0 749.66 825.99 132.37 o 14 2 0 691.87 732.21 146.23 o 1 3 0 2827.48 3174.20 68.43 o 3 3 0 4220.29 3833.39 91.00 o 5 3 0 13789.57 12958.27 182.45 o 7 3 0 7061.24 6692.80 180.15 o 9 3 0 2068.69 2155.72 122.94 o 11 3 0 430.33 437.19 73.53 o 13 3 0 1051.99 1038.43 165.25 o 15 3 0 459.67 460.48 127.58 o 2 4 0 9561.47 9810.38 132.25 o 4 4 0 217.76 148.18 15.20 o 6 4 0 501.12 452.60 36.96 o 8 4 0 594.22 548.26 63.80 o 10 4 0 162.41 277.39 42.55 o 12 4 0 31.05 121.49 33.85 o 14 4 0 76.76 91.58 32.95 o 1 5 0 12938.42 10767.67 159.30 o 3 5 0 17779.38 16991.13 195.12 o 5 5 0 14588.83 14541.18 256.68 o 7 5 0 3065.13 3331.53 123.59 o 9 5 0 1443.78 1610.45 116.63 o 11 5 0 3111.36 3322.12 357.13 o 13 5 0 685.86 559.36 89.27 o 0 6 0 865.10 1253.25 147.29 o 2 6 0 3813.49 3817.95 97.95 o 4 6 0 3409.04 3377.52 81.91 o 6 6 0 68.70 53.37 31.01 o 8 6 0 359.06 558.18 58.64 o 10 6 0 687.54 651.54 103.86 o 12 6 0 15.47 65.14 26.14 o 14 6 0 204.96 143.29 55.57 o 1 7 0 16063.91 15549.15 253.91 o 3 7 0 7646.30 7654.64 150.06 o 5 7 0 5474.30 5711.48 195.26 o 7 7 0 4209.09 5114.24 291.66 o 9 7 0 2244.29 2421.19 217.59 o 11 7 0 1000.16 1079.89 146.04 o 13 7 0 350.17 329.91 79.46 o 0 8 0 8629.70 8302.21 211.67 o 2 8 0 9264.21 9571.59 166.32 o 4 8 0 1914.04 1744.73 103.89 o 6 8 0 2138.18 2210.38 184.42 o 8 8 0 2517.16 3000.24 199.48 o 10 8 0 1754.60 2176.51 310.85 o 12 8 0 310.60 207.36 64.73 o 1 9 0 632.97 680.01 59.00 o 3 9 0 161.06 175.77 23.80 o 5 9 0 59.65 84.82 22.16 o 7 9 0 98.51 148.81 34.50 o 9 9 0 258.83 221.09 76.15 o 11 9 0 10.90 89.46 45.14 o 0 10 0 4106.62 4433.53 217.31 o 2 10 0 1559.07 1683.34 97.86 o 4 10 0 1131.69 1365.75 113.83 o 6 10 0 3144.03 3378.03 264.72 o 8 10 0 1459.71 1622.87 202.44 o 10 10 0 566.20 675.54 116.45 o 1 11 0 20.65 27.52 21.06 o 3 11 0 50.56 31.30 24.79 o 5 11 0 649.81 708.58 123.56 o 7 11 0 396.94 440.39 77.81 o 9 11 0 59.10 130.26 44.08 o 11 11 0 8.75 80.94 48.54 o 0 12 0 398.63 451.97 77.72 o 2 12 0 1553.44 1628.55 199.22 o 4 12 0 1648.16 1612.62 286.02 o 6 12 0 1013.67 986.39 170.83 o 8 12 0 534.10 646.17 114.13 o 10 12 0 175.58 239.34 68.92 o 1 13 0 1448.93 1394.47 177.10 o 3 13 0 1091.53 1065.83 152.39 o 5 13 0 884.62 814.00 138.25 o 7 13 0 89.21 98.51 57.14 o 0 14 0 22.23 53.98 63.75 o 2 14 0 104.78 48.65 25.27 o 4 14 0 112.81 120.53 37.52 o 6 14 0 141.53 153.80 54.06 o 1 15 0 752.63 501.61 108.73 o 3 15 0 801.23 499.90 122.31 o -15 1 1 655.44 641.90 139.57 o -13 1 1 1078.87 1253.16 153.02 o -11 1 1 3612.42 3879.28 230.16 o -9 1 1 8507.35 7908.03 348.01 o -7 1 1 17843.29 17244.42 244.61 o -5 1 1 9461.15 8285.03 163.84 o -3 1 1 17522.62 14972.71 159.38 o -1 1 1 7679.17 7121.76 689.14 o 1 1 1 93378.91 76127.54 1073.64 o 3 1 1 18206.28 16052.50 194.08 o 5 1 1 10968.86 9430.89 160.18 o 7 1 1 5248.52 5569.82 138.05 o 9 1 1 1787.55 1730.54 120.80 o 11 1 1 2449.64 2469.91 151.59 o 13 1 1 1059.92 1098.02 172.46 o 15 1 1 274.85 140.44 69.30 o -14 2 1 174.26 176.96 56.05 o -12 2 1 1146.30 982.15 169.44 o -10 2 1 499.38 494.38 47.90 o -8 2 1 195.24 284.47 29.95 o -6 2 1 12384.95 12644.51 173.09 o -4 2 1 34.65 753.42 94.15 o -2 2 1 76979.46 68715.59 1002.09 o 0 2 1 6526.78 5423.19 93.55 o 2 2 1 13574.52 11726.46 1009.63 o 4 2 1 12506.34 11885.78 144.90 o 6 2 1 16435.51 16275.37 197.20 o 8 2 1 2936.35 2665.66 105.43 o 10 2 1 4488.95 4604.37 150.75 o 12 2 1 1361.05 1330.48 205.61 o 14 2 1 329.67 221.79 74.04 o -15 3 1 52.38 69.30 54.05 o -13 3 1 469.26 409.49 81.51 o -11 3 1 1003.59 1277.72 122.18 o -9 3 1 2475.70 2398.54 209.84 o -7 3 1 880.02 1002.28 70.98 o -5 3 1 3891.04 3053.16 84.52 o -3 3 1 5158.77 4724.13 89.51 o -1 3 1 34390.42 30683.86 353.71 o 1 3 1 98.18 911.53 110.93 o 3 3 1 8201.60 7090.25 154.16 o 5 3 1 503.31 343.16 36.65 o 7 3 1 1082.87 1307.87 69.41 o 9 3 1 3135.26 3324.29 135.16 o 11 3 1 455.59 540.19 84.01 o 13 3 1 129.88 117.18 39.84 o 15 3 1 323.51 249.96 70.75 o -14 4 1 465.72 441.78 115.82 o -12 4 1 1069.37 1096.61 152.69 o -10 4 1 3231.45 3267.01 147.51 o -8 4 1 3341.53 3266.97 122.14 o -6 4 1 6606.48 7056.10 149.00 o -4 4 1 19116.22 17743.24 195.37 o -2 4 1 16815.16 15324.26 273.84 o 0 4 1 812.28 956.10 58.93 o 2 4 1 15475.79 13551.38 165.18 o 4 4 1 8471.43 7683.99 107.87 o 6 4 1 13572.81 13809.28 205.77 o 8 4 1 9089.12 9543.39 217.39 o 10 4 1 629.32 667.93 72.22 o 12 4 1 1174.48 1265.42 163.38 o 14 4 1 562.18 475.23 76.57 o -13 5 1 2.46 -4.82 36.37 o -11 5 1 400.84 506.75 94.20 o -9 5 1 1040.30 1354.48 170.28 o -7 5 1 457.57 344.94 41.67 o -5 5 1 426.18 506.22 53.83 o -3 5 1 521.83 695.27 58.91 o -1 5 1 1522.67 1920.37 101.67 o 1 5 1 1.59 416.11 40.44 o 3 5 1 2235.25 2244.72 77.84 o 5 5 1 610.66 628.50 58.30 o 7 5 1 977.44 1033.89 94.71 o 9 5 1 776.28 932.50 127.15 o 11 5 1 157.86 190.73 54.40 o 13 5 1 41.29 57.20 27.60 o -14 6 1 759.59 746.18 130.95 o -12 6 1 806.62 958.26 152.97 o -10 6 1 2714.17 2917.05 315.81 o -8 6 1 1867.29 2191.29 230.06 o -6 6 1 3426.00 3608.43 117.82 o -4 6 1 19893.61 20534.58 149.73 o -2 6 1 7908.94 7291.01 138.30 o 2 6 1 13741.14 13414.28 167.22 o 4 6 1 11199.61 11080.86 199.55 o 6 6 1 4362.78 4396.17 159.37 o 8 6 1 4553.46 5240.24 201.65 o 10 6 1 1230.54 1378.16 132.30 o 12 6 1 1402.10 1231.40 209.45 o 14 6 1 355.72 243.50 54.33 o -13 7 1 384.09 372.65 86.04 o -11 7 1 583.02 664.21 94.62 o -9 7 1 1430.15 1801.83 172.57 o -7 7 1 546.10 711.28 70.77 o -5 7 1 1283.16 1426.03 66.39 o -3 7 1 3568.80 3155.89 87.33 o -1 7 1 14840.47 15384.96 649.07 o 1 7 1 6201.35 6341.47 136.01 o 3 7 1 8731.23 8304.91 151.88 o 5 7 1 277.93 413.53 43.35 o 7 7 1 339.84 365.69 57.03 o 9 7 1 2117.79 2421.30 228.81 o 11 7 1 722.61 906.65 120.79 o 13 7 1 104.60 60.69 44.54 o -12 8 1 593.75 540.15 128.02 o -10 8 1 627.83 744.58 105.03 o -8 8 1 2585.64 2975.27 311.01 o -6 8 1 2975.87 3338.38 198.86 o -4 8 1 615.75 742.52 71.14 o -2 8 1 691.25 727.15 63.41 o 0 8 1 6447.30 6466.49 252.39 o 2 8 1 448.20 346.50 39.64 o 4 8 1 2852.55 3275.19 124.92 o 6 8 1 716.46 898.80 86.43 o 8 8 1 69.54 65.89 42.23 o 10 8 1 608.37 528.54 92.27 o 12 8 1 77.45 89.60 31.69 o -11 9 1 460.58 480.65 82.92 o -9 9 1 1554.37 1504.52 236.42 o -7 9 1 4974.39 5443.12 319.43 o -5 9 1 3850.83 3997.83 193.92 o -3 9 1 2380.75 2230.34 121.10 o -1 9 1 3159.43 3252.27 105.28 o 1 9 1 5496.40 5481.68 153.50 o 3 9 1 7438.23 7714.78 231.36 o 5 9 1 3538.53 3989.84 167.91 o 7 9 1 3004.88 3241.93 445.86 o 9 9 1 1272.48 1421.78 244.81 o 11 9 1 919.71 1044.01 169.68 o -10 10 1 35.91 92.16 37.42 o -8 10 1 71.61 92.80 34.79 o -6 10 1 338.42 324.36 76.03 o -4 10 1 68.96 66.13 28.14 o -2 10 1 56.22 15.66 30.24 o 0 10 1 298.37 301.07 33.32 o 2 10 1 54.89 119.16 27.07 o 4 10 1 74.75 70.39 28.58 o 6 10 1 43.17 71.81 33.52 o 8 10 1 16.10 83.15 45.84 o 10 10 1 31.32 101.58 79.92 o -11 11 1 490.13 526.65 104.80 o -9 11 1 287.10 325.77 79.36 o -7 11 1 1040.49 936.00 143.23 o -5 11 1 1137.59 1065.85 163.95 o -3 11 1 3315.49 3498.75 297.13 o -1 11 1 2912.61 2967.48 150.89 o 1 11 1 2488.41 2691.96 135.23 o 3 11 1 474.63 683.23 74.21 o 5 11 1 1401.28 1479.50 195.94 o 7 11 1 2136.84 2061.90 290.39 o 9 11 1 868.40 1045.63 155.37 o 11 11 1 483.22 424.16 100.02 o -8 12 1 247.56 286.33 80.22 o -6 12 1 274.84 301.45 57.55 o -4 12 1 422.99 453.36 99.09 o -2 12 1 1118.45 1192.20 144.22 o 0 12 1 1105.21 1084.51 113.00 o 2 12 1 68.89 49.16 26.52 o 4 12 1 356.69 382.42 83.62 o 6 12 1 552.25 760.02 131.18 o 8 12 1 31.62 -6.61 45.12 o -7 13 1 55.38 113.56 42.20 o -5 13 1 713.01 516.20 95.60 o -3 13 1 684.79 607.75 102.16 o -1 13 1 395.00 336.13 52.41 o 1 13 1 217.01 201.38 51.06 o 3 13 1 465.29 391.49 86.29 o 5 13 1 439.92 380.41 84.18 o 7 13 1 298.85 173.76 53.32 o -6 14 1 237.77 191.51 69.75 o -4 14 1 1088.67 1011.07 167.90 o -2 14 1 606.74 497.25 148.12 o 0 14 1 1087.50 824.98 144.09 o 2 14 1 1369.83 1004.39 210.52 o 4 14 1 1377.32 1196.24 205.72 o 6 14 1 697.50 704.25 124.97 o -3 15 1 34.99 70.91 30.62 o -1 15 1 14.47 89.88 38.79 o 1 15 1 32.15 25.35 33.14 o 3 15 1 7.23 18.23 49.30 o -14 0 2 1506.15 1407.47 362.52 o -12 0 2 420.09 560.32 133.11 o -10 0 2 1354.05 1267.64 140.68 o -8 0 2 6833.42 6867.28 189.49 o -6 0 2 4391.91 3909.45 126.88 o -4 0 2 9228.28 7378.69 262.97 o -2 0 2 26020.98 22170.28 329.14 o 0 0 2 12201.73 10351.74 231.96 o 2 0 2 936.65 2111.89 78.54 o 4 0 2 29552.79 26398.04 504.35 o 6 0 2 16781.80 14914.68 251.34 o 8 0 2 8870.25 9458.71 205.42 o 10 0 2 6118.08 6186.24 206.92 o 12 0 2 2173.70 389.65 993.55 o 14 0 2 1301.75 1512.03 516.94 o -15 1 2 52.62 124.12 52.24 o -13 1 2 153.34 128.51 37.29 o -11 1 2 390.64 380.49 53.59 o -9 1 2 1.11 -14.92 19.53 o -7 1 2 53.95 175.34 38.24 o -5 1 2 4985.66 5673.88 124.01 o -3 1 2 2835.00 4632.62 156.70 o -1 1 2 46191.22 38729.71 586.28 o 1 1 2 658.75 1026.47 248.54 o 3 1 2 138.31 1679.68 491.63 o 5 1 2 10807.70 10892.41 142.44 o 7 1 2 5247.60 5698.05 128.02 o 9 1 2 68.45 47.21 24.48 o 11 1 2 900.23 927.96 91.00 o 13 1 2 100.82 50.87 31.83 o 15 1 2 28.00 60.36 44.74 o -14 2 2 446.57 484.91 97.01 o -12 2 2 958.28 863.37 137.00 o -10 2 2 4373.57 5093.30 154.84 o -8 2 2 10917.09 11169.71 160.50 o -6 2 2 11028.65 10071.85 140.81 o -4 2 2 9065.45 7646.82 148.94 o -2 2 2 1330.08 1964.01 139.93 o 0 2 2 23773.25 20357.87 199.47 o 2 2 2 26803.39 23481.03 484.14 o 4 2 2 10132.47 8650.19 114.78 o 6 2 2 2570.74 2391.80 93.68 o 8 2 2 1196.40 1074.64 60.19 o 10 2 2 1555.78 1626.49 111.73 o 12 2 2 669.64 757.41 113.89 o 14 2 2 518.99 659.91 127.40 o -15 3 2 466.86 438.62 79.58 o -13 3 2 1094.11 1130.87 175.53 o -11 3 2 2884.66 3008.60 280.40 o -9 3 2 3508.82 3860.55 132.32 o -7 3 2 5516.53 5840.85 127.06 o -5 3 2 20315.18 20613.10 253.79 o -3 3 2 17260.85 15630.59 196.94 o -1 3 2 71164.67 61281.79 683.15 o 1 3 2 12047.02 10223.25 131.40 o 3 3 2 11536.00 10217.89 187.61 o 5 3 2 8158.69 7946.21 350.97 o 7 3 2 4865.81 5013.98 136.07 o 9 3 2 1389.39 1347.98 137.12 o 11 3 2 1052.79 1094.35 209.60 o 13 3 2 511.21 388.39 86.32 o 15 3 2 242.23 217.03 78.02 o -14 4 2 2.20 110.59 43.99 o -12 4 2 544.87 385.82 107.89 o -10 4 2 236.55 281.81 59.27 o -8 4 2 20.14 138.66 31.67 o -6 4 2 1722.18 1749.22 91.27 o -4 4 2 4745.10 4715.69 152.58 o -2 4 2 2397.60 2511.53 75.43 o 0 4 2 9373.10 9490.08 139.97 o 2 4 2 6656.09 6700.73 150.62 o 4 4 2 477.71 471.23 39.99 o 6 4 2 728.71 851.26 66.05 o 8 4 2 799.21 912.27 90.68 o 10 4 2 460.04 364.17 76.28 o 12 4 2 110.02 95.12 31.62 o 14 4 2 2.00 97.08 52.15 o -13 5 2 1164.17 1159.65 167.90 o -11 5 2 1338.86 1338.05 230.58 o -9 5 2 2134.79 2296.64 99.79 o -7 5 2 3584.24 3568.81 116.41 o -5 5 2 8719.30 8368.70 172.09 o -3 5 2 36581.06 37196.27 517.69 o -1 5 2 10744.24 9692.10 138.80 o 1 5 2 20292.43 18073.41 213.71 o 3 5 2 11400.96 10921.18 155.76 o 5 5 2 5035.18 5092.01 131.74 o 7 5 2 5615.97 6033.52 172.85 o 9 5 2 9100.67 10658.40 327.55 o 11 5 2 779.76 893.85 160.34 o 13 5 2 931.02 979.31 145.22 o -14 6 2 13.85 78.02 38.40 o -12 6 2 17.63 36.69 29.92 o -10 6 2 566.58 653.37 101.02 o -8 6 2 1616.12 1620.39 161.59 o -6 6 2 373.86 372.31 41.97 o -4 6 2 1325.91 1439.67 76.56 o -2 6 2 9955.90 10018.70 160.35 o 0 6 2 2615.43 2707.37 108.83 o 2 6 2 3726.67 3620.43 97.39 o 4 6 2 411.14 482.19 41.19 o 6 6 2 83.04 90.44 23.54 o 8 6 2 5.89 101.95 41.12 o 10 6 2 430.93 601.60 103.35 o 12 6 2 3.44 60.57 33.18 o 14 6 2 60.61 135.87 38.86 o -13 7 2 371.32 432.70 77.06 o -11 7 2 734.76 767.40 133.73 o -9 7 2 1716.28 1997.14 180.40 o -7 7 2 1392.19 1420.52 86.95 o -5 7 2 1833.17 1939.16 144.79 o -3 7 2 3756.54 3841.49 118.18 o -1 7 2 1259.00 1149.52 89.38 o 1 7 2 6901.49 6223.76 124.86 o 3 7 2 3341.52 3305.65 127.61 o 5 7 2 10239.49 10636.41 247.10 o 7 7 2 3819.33 4510.20 236.29 o 9 7 2 730.72 893.96 153.76 o 11 7 2 760.36 846.66 101.45 o 13 7 2 530.18 505.79 88.68 o -12 8 2 734.91 795.59 101.01 o -10 8 2 757.94 969.80 159.79 o -8 8 2 1922.14 1981.86 186.12 o -6 8 2 2580.23 2500.81 138.87 o -4 8 2 3823.12 3771.97 118.96 o -2 8 2 2615.22 2752.65 137.78 o 0 8 2 7493.40 7519.25 159.01 o 2 8 2 3595.96 3272.60 160.39 o 4 8 2 5090.43 5168.16 158.04 o 6 8 2 2539.45 2541.30 196.21 o 8 8 2 869.57 1048.68 197.68 o 10 8 2 1497.15 1381.41 179.33 o 12 8 2 401.65 305.55 77.75 o -11 9 2 139.22 134.62 64.55 o -9 9 2 651.24 637.18 101.65 o -7 9 2 1388.69 1515.83 190.79 o -5 9 2 264.90 360.37 47.39 o -3 9 2 430.26 544.30 63.07 o -1 9 2 443.40 414.07 45.81 o 1 9 2 135.66 111.04 20.62 o 3 9 2 345.39 402.50 42.72 o 5 9 2 245.51 452.50 66.10 o 7 9 2 20.95 40.07 29.61 o 9 9 2 186.86 150.94 44.31 o 11 9 2 191.72 139.98 50.25 o -10 10 2 1011.68 1002.39 154.86 o -8 10 2 1815.53 1975.79 297.38 o -6 10 2 4197.98 4714.68 337.08 o -4 10 2 1740.87 1577.35 122.78 o -2 10 2 10029.31 10801.19 371.21 o 0 10 2 3574.38 3854.14 156.69 o 2 10 2 3313.31 3523.06 140.62 o 4 10 2 2284.79 2351.93 192.70 o 6 10 2 1033.28 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