data_2019670 _cell_angle_alpha 90.000 _cell_angle_beta 93.458 _cell_angle_gamma 90.000 _cell_length_a 16.4062 _cell_length_b 13.8849 _cell_length_c 21.5702 _exptl_crystal_F_000 2144.00 _reflns_d_resolution_high 0.7577 _[local]_cod_data_source_file fn3178Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' solvefin in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 398.98 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 60917.48 68178.77 949.83 o 4 0 0 14420.01 17114.36 252.50 o 6 0 0 3528.38 3861.79 62.69 o 8 0 0 123.68 329.73 14.95 o 10 0 0 459.90 705.91 21.98 o 12 0 0 18810.70 19237.86 292.48 o 14 0 0 16220.93 17398.04 326.58 o 16 0 0 424.04 513.20 46.81 o 18 0 0 4.13 8.67 29.47 o 20 0 0 439.72 551.34 55.48 o 1 1 0 79510.41 86839.93 1899.40 o 3 1 0 21326.07 24186.29 275.64 o 5 1 0 1792.46 2112.01 28.68 o 7 1 0 21521.35 25983.35 271.69 o 9 1 0 1125.43 957.75 17.19 o 11 1 0 332.27 529.39 14.46 o 13 1 0 21369.69 22458.20 292.87 o 15 1 0 2817.45 2915.00 51.53 o 17 1 0 1216.81 1235.54 49.04 o 19 1 0 3488.31 3651.14 95.63 o 21 1 0 36.12 16.47 23.29 o 0 2 0 76550.61 74618.49 1672.23 o 2 2 0 19499.15 22153.79 252.04 o 4 2 0 49829.25 55072.37 626.47 o 6 2 0 737.04 888.93 15.96 o 8 2 0 0.19 5.72 6.41 o 10 2 0 8672.18 10035.52 110.49 o 12 2 0 6934.79 6685.86 85.24 o 14 2 0 420.16 495.39 20.96 o 16 2 0 13126.79 13724.73 269.71 o 18 2 0 2640.32 2639.15 76.01 o 20 2 0 205.62 159.72 27.56 o 1 3 0 2566.37 2725.60 33.95 o 3 3 0 157885.25 169817.66 1921.85 o 5 3 0 6589.91 6469.70 77.96 o 7 3 0 244.14 373.60 12.21 o 9 3 0 414.01 386.11 13.45 o 11 3 0 6909.19 7707.29 87.84 o 13 3 0 1416.63 1410.43 31.60 o 15 3 0 1280.57 1354.09 54.35 o 17 3 0 12259.87 11928.48 239.67 o 19 3 0 717.39 738.26 45.36 o 21 3 0 206.10 155.14 28.79 o 0 4 0 336.95 406.42 12.94 o 2 4 0 4650.47 4987.35 60.77 o 4 4 0 57188.20 63102.84 714.12 o 6 4 0 12015.58 13796.39 147.29 o 8 4 0 3949.09 5070.13 64.47 o 10 4 0 5.67 13.41 7.20 o 12 4 0 1035.04 1033.99 23.55 o 14 4 0 2812.09 2703.34 56.31 o 16 4 0 8042.83 7810.41 164.89 o 18 4 0 1737.95 1832.89 62.49 o 20 4 0 136.70 166.44 28.79 o 1 5 0 331.77 461.99 11.46 o 3 5 0 1569.73 1425.01 19.79 o 5 5 0 4345.79 5149.09 64.00 o 7 5 0 527.63 490.64 13.16 o 9 5 0 0.57 -4.41 6.60 o 11 5 0 1354.47 1534.28 32.23 o 13 5 0 4412.86 4637.21 83.36 o 15 5 0 282.43 220.12 25.11 o 17 5 0 3077.34 2898.02 79.69 o 19 5 0 174.24 117.99 25.66 o 0 6 0 13233.59 11594.84 175.11 o 2 6 0 3163.92 2564.45 29.75 o 4 6 0 1407.21 2058.48 27.34 o 6 6 0 54.57 128.27 7.90 o 8 6 0 33.94 49.15 7.11 o 10 6 0 5001.43 4861.06 72.98 o 12 6 0 3034.82 2842.99 58.34 o 14 6 0 4131.07 3853.73 74.67 o 16 6 0 1.97 -18.23 18.97 o 18 6 0 387.67 368.64 33.03 o 20 6 0 74.59 114.56 29.47 o 1 7 0 3301.24 2952.83 36.66 o 3 7 0 9349.35 9207.22 111.30 o 5 7 0 11224.51 11353.81 135.16 o 7 7 0 8007.89 7616.96 86.55 o 9 7 0 3.94 -7.55 7.55 o 11 7 0 4987.80 4956.39 77.08 o 13 7 0 4633.86 4436.32 82.31 o 15 7 0 1224.56 1402.98 53.90 o 17 7 0 93.85 109.13 28.61 o 19 7 0 994.78 1118.07 55.69 o 0 8 0 3155.99 3102.09 55.36 o 2 8 0 22.42 10.66 5.50 o 4 8 0 4305.60 4701.69 61.38 o 6 8 0 31217.48 30245.38 391.48 o 8 8 0 24498.91 22459.58 263.86 o 10 8 0 4574.13 4245.60 67.15 o 12 8 0 3597.52 3366.22 67.27 o 14 8 0 252.61 328.03 51.15 o 16 8 0 120.80 116.16 24.43 o 18 8 0 2184.71 2378.03 77.21 o 1 9 0 954.72 760.43 16.68 o 3 9 0 95.40 94.59 9.11 o 5 9 0 12425.45 11819.26 160.08 o 7 9 0 33181.66 31500.62 409.46 o 9 9 0 1986.23 2089.97 40.91 o 11 9 0 423.66 462.38 31.80 o 13 9 0 1469.30 1600.27 69.35 o 15 9 0 1044.08 1056.68 50.87 o 17 9 0 1684.21 2107.70 208.05 o 0 10 0 2787.18 2756.08 103.16 o 2 10 0 4685.15 4462.68 60.89 o 4 10 0 5451.52 5083.73 76.23 o 6 10 0 1606.74 1601.82 33.95 o 8 10 0 12.03 6.01 13.18 o 10 10 0 1390.63 1347.37 41.02 o 12 10 0 974.52 894.51 98.83 o 14 10 0 7961.17 7446.66 163.05 o 16 10 0 156.37 223.58 31.24 o 18 10 0 618.56 649.13 45.86 o 1 11 0 547.40 572.63 22.46 o 3 11 0 26366.59 24600.17 325.95 o 5 11 0 16908.25 15608.18 245.91 o 7 11 0 40.94 47.27 18.27 o 9 11 0 6531.24 6754.02 119.45 o 11 11 0 8436.19 8174.98 241.00 o 13 11 0 1106.96 1047.15 68.48 o 15 11 0 396.41 515.18 74.55 o 17 11 0 73.23 95.07 30.02 o 0 12 0 191.10 179.58 20.20 o 2 12 0 1491.50 1553.67 90.59 o 4 12 0 10248.12 9709.46 185.19 o 6 12 0 977.86 925.17 42.86 o 8 12 0 140.25 175.94 25.11 o 10 12 0 8037.50 7753.14 166.73 o 12 12 0 594.68 627.44 53.75 o 14 12 0 608.27 594.80 42.18 o 16 12 0 1949.49 1854.88 72.30 o 1 13 0 5.66 26.56 18.36 o 3 13 0 9513.55 9413.44 158.15 o 5 13 0 3335.64 3255.52 85.15 o 7 13 0 336.74 367.44 32.47 o 9 13 0 372.29 450.78 52.01 o 11 13 0 243.20 247.69 31.59 o 13 13 0 685.52 736.75 48.41 o 15 13 0 2477.91 2461.32 159.51 o 0 14 0 1673.35 1735.56 58.69 o 2 14 0 213.50 218.10 21.58 o 6 14 0 5758.05 5715.08 146.50 o 8 14 0 4704.85 4266.29 107.86 o 10 14 0 742.42 895.33 134.37 o 12 14 0 282.90 369.51 38.01 o 1 15 0 216.95 321.86 40.31 o 3 15 0 245.26 215.29 27.88 o 5 15 0 3092.35 3128.55 88.83 o 7 15 0 6903.23 7167.71 227.13 o 9 15 0 1125.32 1187.43 62.42 o 11 15 0 619.57 632.83 60.68 o 0 16 0 884.59 941.44 78.02 o 2 16 0 100.92 209.79 43.34 o 4 16 0 1443.90 1379.89 60.45 o 6 16 0 1123.62 1196.47 59.92 o 8 16 0 30.92 88.42 36.41 o 10 16 0 236.81 281.31 38.14 o 1 17 0 0.80 222.80 95.36 o 3 17 0 338.28 367.56 52.01 o 5 17 0 106.07 205.88 41.61 o 7 17 0 1398.02 2061.47 109.23 o 0 18 0 0.45 -3.47 39.88 o 2 18 0 451.32 468.12 64.15 o -21 1 1 2273.11 2142.80 71.71 o -19 1 1 721.10 804.51 45.36 o -17 1 1 80.99 96.03 21.43 o -15 1 1 8537.81 8794.83 123.88 o -13 1 1 7998.28 8312.08 115.87 o -11 1 1 1124.42 1054.56 19.19 o -9 1 1 108.11 213.71 8.54 o -7 1 1 177.91 291.39 9.42 o -5 1 1 9927.43 10723.35 124.79 o -3 1 1 27494.18 29367.92 405.30 o -1 1 1 234.10 210.59 6.84 o 1 1 1 2286.23 2364.62 27.11 o 3 1 1 65235.88 75453.10 862.44 o 5 1 1 9745.55 11138.17 118.27 o 7 1 1 23092.96 26802.24 280.76 o 9 1 1 3881.34 4725.43 55.41 o 11 1 1 400.95 420.23 13.85 o 13 1 1 7212.29 7241.51 103.32 o 15 1 1 16855.38 16817.19 368.72 o 17 1 1 506.30 514.33 34.92 o 19 1 1 2095.03 2052.90 68.03 o 21 1 1 37.97 57.21 25.75 o -20 2 1 612.22 627.93 40.40 o -18 2 1 678.50 696.44 41.06 o -16 2 1 18.66 32.89 13.50 o -14 2 1 3451.36 3231.57 54.13 o -12 2 1 7658.41 7735.84 107.63 o -10 2 1 1975.77 2232.84 30.17 o -8 2 1 7583.78 7839.71 94.55 o -6 2 1 281.41 360.74 10.65 o -4 2 1 66652.81 74216.62 1513.55 o -2 2 1 25660.72 27411.00 305.51 o 0 2 1 6748.75 6692.36 70.51 o 2 2 1 68.64 92.71 8.00 o 4 2 1 13177.80 14256.99 165.25 o 6 2 1 14343.02 15639.36 181.85 o 8 2 1 1187.56 1442.20 21.67 o 10 2 1 526.38 608.34 15.17 o 12 2 1 9963.41 9995.67 112.25 o 14 2 1 8975.04 8503.61 120.21 o 16 2 1 94.14 99.09 21.43 o 18 2 1 7611.64 7666.41 166.12 o 20 2 1 368.79 397.93 36.72 o -21 3 1 8.49 -16.31 22.66 o -19 3 1 652.94 683.45 42.86 o -17 3 1 1540.25 1742.53 58.85 o -15 3 1 1098.11 1149.97 30.25 o -13 3 1 3128.19 3085.86 51.53 o -11 3 1 619.90 616.46 18.63 o -9 3 1 5048.57 6358.77 79.21 o -7 3 1 255.69 566.06 13.45 o -5 3 1 36666.14 40063.50 457.19 o -3 3 1 5967.74 6181.21 73.16 o -1 3 1 61567.66 63013.18 603.97 o 1 3 1 10369.82 11229.94 109.01 o 3 3 1 2683.69 3068.38 38.90 o 5 3 1 6699.59 9127.74 108.35 o 7 3 1 456.70 623.36 15.00 o 9 3 1 530.13 548.85 14.00 o 11 3 1 627.72 642.98 16.70 o 13 3 1 24967.98 25044.88 326.21 o 15 3 1 11618.60 11667.48 232.93 o 17 3 1 1526.13 1794.30 60.07 o 19 3 1 2593.11 2497.37 76.62 o 21 3 1 607.24 589.61 42.28 o -20 4 1 1042.37 1063.74 52.09 o -18 4 1 1295.71 1346.58 53.94 o -16 4 1 1078.84 1050.14 35.95 o -14 4 1 157.37 135.19 14.25 o -12 4 1 2830.26 2837.06 47.66 o -10 4 1 12742.81 13320.54 158.90 o -8 4 1 1572.74 1714.65 26.79 o -6 4 1 3516.70 3622.69 42.44 o -4 4 1 6301.43 6149.46 73.94 o -2 4 1 30330.03 30777.89 294.95 o 0 4 1 30983.34 31707.54 303.84 o 2 4 1 1409.95 1245.93 19.06 o 4 4 1 470.93 447.25 13.16 o 6 4 1 318.21 445.90 12.12 o 8 4 1 26126.13 28406.33 328.50 o 10 4 1 324.88 437.86 15.48 o 12 4 1 1756.05 1808.95 32.52 o 14 4 1 5951.98 5906.53 103.35 o 16 4 1 583.31 595.13 40.40 o 18 4 1 7166.82 6652.90 148.34 o 20 4 1 966.57 1018.38 108.36 o -19 5 1 6.04 15.12 21.97 o -17 5 1 234.32 262.20 28.20 o -15 5 1 1134.00 1207.42 36.93 o -13 5 1 474.56 473.81 23.82 o -11 5 1 29617.42 29247.06 380.00 o -9 5 1 250.98 266.24 10.57 o -7 5 1 5430.04 5941.96 67.69 o -5 5 1 453.25 743.61 15.46 o -3 5 1 708.21 603.17 12.12 o -1 5 1 3855.83 3530.42 37.98 o 1 5 1 6335.34 6244.09 68.64 o 3 5 1 2069.05 1543.28 23.39 o 5 5 1 475.62 617.69 16.99 o 7 5 1 7471.32 8081.52 90.09 o 9 5 1 3724.89 4248.52 57.34 o 11 5 1 13362.17 13198.58 178.50 o 13 5 1 1267.28 1130.80 34.24 o 15 5 1 2503.87 2345.92 67.43 o 17 5 1 2718.15 2607.05 75.98 o 19 5 1 14.43 9.15 21.97 o -20 6 1 2195.17 2318.34 75.39 o -18 6 1 725.43 667.83 41.63 o -16 6 1 4126.78 3940.98 96.85 o -14 6 1 356.48 468.46 25.02 o -12 6 1 13747.87 13146.16 205.43 o -10 6 1 27584.66 26674.04 347.28 o -8 6 1 3988.33 3833.20 47.39 o -6 6 1 464.09 532.74 16.13 o -4 6 1 1669.22 1687.43 25.86 o -2 6 1 1584.48 1186.39 16.92 o 0 6 1 2503.72 2871.21 35.01 o 2 6 1 12822.35 12056.33 129.24 o 4 6 1 319.98 531.65 14.64 o 6 6 1 193.16 217.02 9.19 o 8 6 1 2774.88 2787.64 37.25 o 10 6 1 14020.08 13574.58 163.86 o 12 6 1 14448.97 13917.15 189.33 o 14 6 1 2278.17 2197.19 64.94 o 16 6 1 143.02 140.88 25.11 o 18 6 1 1326.35 1212.12 55.13 o 20 6 1 1815.17 1917.46 75.42 o -19 7 1 5.84 33.67 23.20 o -17 7 1 374.48 277.93 29.35 o -15 7 1 7430.26 7157.06 223.66 o -13 7 1 1241.24 1213.48 36.53 o -11 7 1 508.75 573.86 39.22 o -9 7 1 416.61 419.34 22.52 o -7 7 1 3239.22 3191.72 41.03 o -5 7 1 679.82 833.25 17.92 o -3 7 1 11940.54 11523.61 134.27 o -1 7 1 19234.89 18224.71 193.16 o 1 7 1 5736.97 5980.34 67.67 o 3 7 1 180.24 126.89 10.09 o 5 7 1 19511.44 20700.81 240.27 o 7 7 1 16.84 10.41 7.24 o 9 7 1 31.86 35.74 8.89 o 11 7 1 14046.02 13142.65 179.37 o 13 7 1 35.21 38.42 18.97 o 15 7 1 2946.79 2666.32 78.02 o 17 7 1 2102.47 2027.68 68.52 o 19 7 1 22.18 -10.27 23.69 o -18 8 1 1.59 29.93 23.20 o -16 8 1 92.17 79.67 23.88 o -14 8 1 2461.96 2640.20 77.15 o -12 8 1 592.54 593.95 28.14 o -10 8 1 2133.15 2050.43 40.03 o -8 8 1 14245.39 13478.30 182.68 o -6 8 1 557.68 692.64 27.03 o -4 8 1 1362.01 1498.01 25.38 o -2 8 1 1471.64 1179.54 26.41 o 0 8 1 1502.95 1575.75 23.56 o 2 8 1 6664.29 6434.71 73.34 o 4 8 1 4668.85 4388.88 57.96 o 6 8 1 10115.98 10276.08 140.16 o 8 8 1 0.12 18.35 9.24 o 10 8 1 2092.94 2136.94 41.78 o 12 8 1 96.39 113.66 21.22 o 14 8 1 9221.03 8815.21 214.99 o 16 8 1 297.25 331.03 33.56 o 18 8 1 5310.65 5210.74 127.50 o -17 9 1 4186.30 4452.23 112.17 o -15 9 1 11.10 2.91 26.87 o -13 9 1 183.29 219.08 28.61 o -11 9 1 53.03 30.86 13.18 o -9 9 1 5879.70 5403.05 81.86 o -7 9 1 8264.91 7736.15 126.03 o -5 9 1 240.07 267.50 15.91 o -3 9 1 2638.51 2605.59 39.06 o -1 9 1 556.51 500.86 14.23 o 1 9 1 9736.32 9642.76 107.19 o 3 9 1 7055.63 6875.52 97.26 o 5 9 1 6924.28 6860.61 97.92 o 7 9 1 4164.34 4391.99 68.22 o 9 9 1 642.09 608.21 23.92 o 11 9 1 131.07 216.27 20.67 o 13 9 1 4825.52 4747.96 112.17 o 15 9 1 1984.66 2039.86 68.48 o 17 9 1 10197.23 9461.55 203.51 o -18 10 1 2730.11 2688.60 85.20 o -16 10 1 130.58 130.02 27.56 o -14 10 1 329.57 230.59 38.14 o -12 10 1 1296.67 1161.85 55.48 o -10 10 1 424.30 560.21 35.49 o -8 10 1 2511.80 2290.14 67.79 o -6 10 1 434.14 418.97 18.98 o -4 10 1 2634.47 2537.96 90.50 o -2 10 1 1133.09 1421.33 55.31 o 0 10 1 3971.73 3495.62 49.90 o 2 10 1 9651.96 8899.14 125.05 o 4 10 1 686.70 667.86 24.02 o 6 10 1 3418.89 3493.42 67.73 o 8 10 1 360.59 387.31 22.98 o 10 10 1 137.63 198.37 24.43 o 12 10 1 226.40 193.56 37.28 o 14 10 1 4325.36 4027.50 130.90 o 16 10 1 3.94 6.09 42.48 o 18 10 1 3151.09 2938.50 91.33 o -17 11 1 1355.34 1247.25 143.90 o -15 11 1 619.31 707.29 45.36 o -13 11 1 303.67 320.92 31.24 o -11 11 1 3357.25 3530.05 244.46 o -9 11 1 3660.65 3671.33 73.74 o -7 11 1 1002.35 1054.25 42.86 o -5 11 1 176.67 196.77 22.46 o -3 11 1 3684.28 4226.63 211.76 o -1 11 1 36.75 57.35 11.42 o 1 11 1 2700.97 2595.36 46.81 o 3 11 1 3747.17 4445.78 342.54 o 5 11 1 3897.63 4372.64 219.05 o 7 11 1 1251.04 1283.04 55.48 o 11 11 1 282.29 431.71 48.55 o 13 11 1 1044.10 921.99 49.55 o 15 11 1 924.64 940.54 53.07 o 17 11 1 58.68 -22.38 25.83 o -16 12 1 2999.86 3036.56 91.28 o -14 12 1 664.62 759.44 47.19 o -12 12 1 485.30 439.48 56.35 o -10 12 1 198.22 289.54 38.14 o -8 12 1 660.21 643.23 53.75 o -6 12 1 201.60 226.23 33.81 o -4 12 1 1630.12 2063.77 230.59 o -2 12 1 7214.12 6729.80 100.77 o 0 12 1 5.48 20.34 11.17 o 2 12 1 34.14 52.77 12.63 o 4 12 1 10111.29 10197.85 167.83 o 6 12 1 147.77 147.45 23.20 o 8 12 1 4683.02 4621.70 89.75 o 12 12 1 874.38 807.90 48.86 o 14 12 1 0.10 -20.81 23.20 o 16 12 1 546.88 722.38 128.30 o -15 13 1 1304.65 1734.17 69.88 o -13 13 1 1170.34 1229.66 71.09 o -11 13 1 176.50 227.92 30.02 o -9 13 1 5781.86 5456.40 184.65 o -7 13 1 39.85 27.43 19.98 o -5 13 1 2158.49 1998.91 62.49 o -3 13 1 6485.42 6362.58 190.75 o -1 13 1 765.38 619.24 26.09 o 1 13 1 1548.79 1541.78 67.32 o 3 13 1 792.42 944.91 58.95 o 5 13 1 1.68 69.66 20.41 o 7 13 1 1658.64 1569.93 58.15 o 9 13 1 1.50 34.11 25.14 o 11 13 1 840.63 942.35 54.61 o 13 13 1 231.63 273.35 33.30 o 15 13 1 129.66 225.10 39.88 o -12 14 1 35.66 55.23 32.07 o -10 14 1 199.13 211.86 30.02 o -8 14 1 197.85 251.40 41.61 o -6 14 1 3230.56 3866.89 99.28 o -4 14 1 5814.83 5751.16 131.18 o -2 14 1 466.94 671.78 85.22 o 0 14 1 679.67 683.70 33.78 o 2 14 1 2.25 22.67 13.96 o 4 14 1 86.93 88.20 23.20 o 8 14 1 6.09 39.88 29.47 o 10 14 1 1572.02 1502.79 62.70 o 12 14 1 1081.99 1249.93 66.75 o -11 15 1 211.19 293.74 34.92 o -9 15 1 440.23 513.91 39.83 o -7 15 1 752.02 1400.90 81.49 o -5 15 1 1231.02 1765.01 64.94 o -3 15 1 84.31 110.63 24.43 o -1 15 1 1956.78 1893.99 53.60 o 1 15 1 354.38 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