data_2240646 _cell_angle_alpha 90.000 _cell_angle_beta 102.650 _cell_angle_gamma 90.000 _cell_length_a 22.0513 _cell_length_b 7.8861 _cell_length_c 17.8370 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8347 _cod_data_source_file xu5847Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 503.56 _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 4 0 0 10232.81 9468.12 184.49 o 6 0 0 13022.77 14606.49 281.53 o 8 0 0 815.70 821.10 79.07 o 10 0 0 872.56 457.87 66.37 o 12 0 0 16230.77 19125.51 465.77 o 14 0 0 10316.89 11932.12 401.32 o 16 0 0 7685.16 7727.93 346.93 o 18 0 0 4892.25 5110.82 303.57 o 20 0 0 2360.38 2403.15 221.39 o 22 0 0 800.86 850.57 143.52 o 24 0 0 1421.87 1252.61 181.37 o 3 1 0 4484.31 5425.35 121.57 o 5 1 0 663.79 630.30 38.31 o 7 1 0 6222.68 6314.78 142.87 o 9 1 0 15217.18 16262.94 591.68 o 11 1 0 799.59 661.34 58.95 o 13 1 0 9487.71 10046.73 250.01 o 15 1 0 9225.63 9586.63 338.55 o 17 1 0 6816.11 6729.81 238.62 o 19 1 0 4074.33 4209.51 202.15 o 21 1 0 368.25 506.01 77.93 o 23 1 0 194.78 255.30 58.28 o 25 1 0 96.42 123.07 48.53 o 0 2 0 253573.52 233389.05 801.45 o 2 2 0 25877.37 27176.57 242.53 o 4 2 0 3553.83 3258.53 56.37 o 6 2 0 16708.42 17412.11 308.30 o 8 2 0 90.39 211.49 19.35 o 10 2 0 44.09 112.11 24.95 o 12 2 0 1950.01 2253.67 158.25 o 14 2 0 8311.40 8668.66 241.95 o 16 2 0 785.66 751.22 78.08 o 18 2 0 735.44 630.77 75.70 o 20 2 0 1774.06 1831.70 138.33 o 22 2 0 108.42 130.61 40.75 o 24 2 0 205.28 191.07 49.00 o 1 3 0 15718.92 14956.18 178.62 o 3 3 0 498.14 559.37 22.74 o 5 3 0 551.53 652.50 29.67 o 7 3 0 4155.96 3699.45 76.82 o 9 3 0 3838.82 4473.20 109.50 o 11 3 0 66.94 74.52 17.47 o 13 3 0 4399.80 3753.28 134.23 o 15 3 0 3478.54 3607.04 164.53 o 17 3 0 4551.82 4731.64 203.44 o 19 3 0 2343.31 2402.37 155.11 o 21 3 0 201.05 205.06 49.85 o 23 3 0 207.81 199.56 56.17 o 0 4 0 50884.86 53918.66 372.81 o 2 4 0 14756.56 13105.09 166.17 o 4 4 0 376.80 438.05 32.35 o 6 4 0 2686.89 2659.56 74.77 o 8 4 0 293.41 389.84 51.27 o 10 4 0 9.78 19.65 22.04 o 12 4 0 3726.32 3925.74 156.57 o 14 4 0 2609.98 2726.73 140.81 o 16 4 0 4.02 -5.67 17.67 o 18 4 0 1233.86 1315.47 113.88 o 20 4 0 244.41 184.76 47.58 o 22 4 0 32.42 51.69 67.33 o 1 5 0 1008.95 975.66 41.89 o 3 5 0 135.21 96.32 16.95 o 5 5 0 366.74 448.74 32.69 o 7 5 0 317.39 353.71 36.10 o 9 5 0 363.57 248.60 39.03 o 11 5 0 193.45 350.35 50.44 o 13 5 0 46.94 81.60 31.06 o 15 5 0 965.26 866.14 115.96 o 17 5 0 859.52 921.25 128.90 o 19 5 0 434.07 459.99 77.75 o 21 5 0 57.67 68.98 33.63 o 0 6 0 1302.73 2085.86 102.91 o 2 6 0 1499.18 1401.57 60.31 o 4 6 0 598.48 635.14 59.69 o 6 6 0 0.10 116.58 25.90 o 8 6 0 0.72 13.78 12.58 o 10 6 0 15.52 3.49 21.72 o 12 6 0 59.41 58.71 23.66 o 14 6 0 463.60 425.77 53.31 o 16 6 0 613.48 661.84 70.48 o 18 6 0 40.61 27.32 23.65 o 1 7 0 6.39 11.82 13.00 o 3 7 0 1009.72 961.70 55.99 o 5 7 0 92.69 43.15 18.52 o 7 7 0 227.65 402.65 44.94 o 9 7 0 67.30 100.03 26.06 o 11 7 0 52.50 49.72 22.60 o 13 7 0 102.01 100.69 39.80 o 15 7 0 16.51 -11.61 33.42 o 17 7 0 13.17 -34.86 33.04 o 0 8 0 61.94 344.06 102.79 o 2 8 0 1.80 42.68 59.18 o 4 8 0 451.85 415.96 90.09 o 6 8 0 36.26 16.34 42.41 o 8 8 0 139.87 174.52 41.55 o 10 8 0 251.03 199.59 47.77 o 12 8 0 169.40 182.85 50.25 o 1 9 0 143.33 260.51 67.26 o 3 9 0 170.40 138.97 70.20 o 5 9 0 11.09 185.21 83.86 o 7 9 0 86.87 137.05 83.86 o -25 1 1 204.00 213.86 55.37 o -23 1 1 9.78 -8.91 28.99 o -21 1 1 21.86 21.00 28.99 o -19 1 1 449.80 506.40 71.22 o -17 1 1 30.06 70.14 28.36 o -15 1 1 154.22 100.40 29.64 o -13 1 1 242.49 182.69 34.88 o -11 1 1 2086.16 2188.38 104.78 o -9 1 1 183.09 274.73 33.69 o -7 1 1 3943.68 3606.06 102.08 o -5 1 1 120.68 90.76 10.20 o -3 1 1 11123.36 11924.21 153.34 o 3 1 1 3082.17 3618.01 76.91 o 5 1 1 1262.25 1203.39 59.18 o 7 1 1 1859.20 1716.08 76.99 o 9 1 1 1437.15 1638.24 85.61 o 11 1 1 10.64 17.15 17.45 o 13 1 1 5514.63 4868.81 177.70 o 15 1 1 86.72 84.84 27.94 o 17 1 1 47.50 74.12 27.42 o 19 1 1 775.21 730.56 85.51 o 21 1 1 0.80 -31.17 25.18 o 23 1 1 28.15 48.83 32.42 o 25 1 1 45.65 64.41 36.78 o -24 2 1 10.64 27.03 34.10 o -22 2 1 95.06 67.69 34.05 o -20 2 1 249.59 259.03 49.33 o -18 2 1 2741.06 2754.81 156.92 o -16 2 1 402.67 363.08 31.92 o -14 2 1 7409.57 7506.17 139.91 o -12 2 1 47.79 8.51 7.53 o -10 2 1 143.02 127.11 16.69 o -8 2 1 124.51 118.04 13.71 o -6 2 1 2793.60 2722.14 56.17 o -4 2 1 3360.81 3170.12 52.08 o -2 2 1 6927.29 7210.66 81.37 o 0 2 1 5494.95 5737.51 105.75 o 2 2 1 6254.97 5899.65 93.43 o 4 2 1 1225.03 1208.71 33.68 o 6 2 1 44.89 65.30 14.43 o 8 2 1 788.02 778.35 56.08 o 10 2 1 575.85 722.47 59.85 o 12 2 1 1082.28 1312.08 99.91 o 14 2 1 429.01 469.99 57.72 o 16 2 1 1017.71 923.54 88.08 o 18 2 1 9.79 -15.36 21.20 o 20 2 1 56.74 13.53 24.20 o 22 2 1 214.02 222.94 55.15 o 24 2 1 421.09 418.84 77.93 o -23 3 1 390.85 414.61 75.06 o -21 3 1 1293.89 1228.69 114.12 o -19 3 1 91.68 49.77 81.10 o -17 3 1 1280.37 1430.59 109.27 o -15 3 1 2412.65 2667.34 202.16 o -13 3 1 131.43 159.56 25.53 o -11 3 1 4557.65 4140.91 108.17 o -9 3 1 2264.86 2719.04 81.46 o -7 3 1 9438.32 8672.51 129.90 o -5 3 1 3948.52 3875.75 79.48 o -3 3 1 6710.71 6319.36 75.89 o -1 3 1 8690.09 8856.54 150.19 o 1 3 1 6634.59 6758.05 86.90 o 3 3 1 6059.23 6162.63 106.00 o 5 3 1 268.70 301.75 19.23 o 7 3 1 1960.53 1602.58 64.23 o 9 3 1 390.01 578.96 61.82 o 11 3 1 1279.12 1226.47 64.68 o 13 3 1 3392.28 3279.41 151.54 o 15 3 1 3916.75 3705.93 194.67 o 17 3 1 3297.13 3379.69 174.49 o 19 3 1 505.46 565.02 77.59 o 21 3 1 142.74 120.04 39.03 o 23 3 1 185.95 162.58 51.83 o -22 4 1 110.09 177.16 47.26 o -20 4 1 40.71 72.81 28.42 o -18 4 1 4361.66 4222.45 160.83 o -16 4 1 1135.52 849.40 84.29 o -14 4 1 11196.52 12213.65 393.42 o -12 4 1 2101.66 2304.19 158.85 o -10 4 1 2306.37 2232.81 110.07 o -8 4 1 923.78 854.49 41.06 o -6 4 1 1069.80 1369.86 46.22 o -4 4 1 1157.23 1202.84 39.69 o -2 4 1 18381.70 18704.53 148.62 o 0 4 1 16322.28 15910.59 161.00 o 2 4 1 9903.10 10029.08 137.67 o 4 4 1 4740.11 4234.42 90.83 o 6 4 1 3127.00 3390.04 117.01 o 8 4 1 2113.09 2097.66 132.74 o 10 4 1 3620.29 3120.93 130.48 o 12 4 1 6083.83 6353.27 201.33 o 14 4 1 3530.66 3732.72 166.49 o 16 4 1 2912.82 2987.38 177.54 o 18 4 1 39.04 38.15 20.94 o 20 4 1 814.52 950.47 102.92 o 22 4 1 244.49 354.82 68.40 o -21 5 1 351.02 295.42 56.87 o -19 5 1 382.58 272.75 46.01 o -17 5 1 1207.74 1204.30 98.74 o -15 5 1 1133.14 1231.28 86.64 o -13 5 1 92.76 81.57 20.31 o -11 5 1 1649.91 1824.81 93.02 o -9 5 1 1681.42 1760.77 84.98 o -7 5 1 1494.12 1241.03 51.27 o -5 5 1 3645.85 3645.98 172.51 o -3 5 1 245.34 232.22 20.41 o -1 5 1 4221.46 4200.38 84.27 o 1 5 1 4087.31 4145.09 111.07 o 3 5 1 709.13 737.26 44.83 o 5 5 1 2108.26 2341.58 96.73 o 7 5 1 420.88 443.50 47.71 o 9 5 1 67.54 80.26 23.89 o 11 5 1 221.67 228.41 40.23 o 13 5 1 2231.20 2293.65 181.13 o 15 5 1 2294.72 2252.20 190.96 o 17 5 1 1032.78 1017.58 99.53 o 19 5 1 801.77 688.95 88.98 o 21 5 1 121.09 35.75 44.80 o -20 6 1 18.54 -17.24 35.58 o -18 6 1 843.59 881.48 83.88 o -16 6 1 995.96 1151.59 124.39 o -14 6 1 1843.81 1401.60 172.25 o -12 6 1 316.90 340.55 50.41 o -10 6 1 426.47 451.53 53.17 o -8 6 1 64.72 82.51 17.96 o -6 6 1 148.63 186.65 33.44 o -4 6 1 453.00 366.91 39.09 o -2 6 1 3861.06 3844.29 146.15 o 0 6 1 3278.17 3825.17 96.62 o 2 6 1 1458.45 1519.52 65.50 o 4 6 1 104.94 76.26 19.02 o 6 6 1 523.61 564.77 83.98 o 8 6 1 164.43 144.39 28.34 o 10 6 1 989.19 1149.88 90.32 o 12 6 1 2541.30 2724.09 149.91 o 14 6 1 848.00 809.37 88.40 o 16 6 1 1373.52 1409.77 103.41 o 18 6 1 16.31 -18.46 24.73 o -17 7 1 793.03 699.28 97.08 o -15 7 1 768.59 996.35 240.43 o -13 7 1 417.92 442.61 70.62 o -11 7 1 439.63 567.48 78.07 o -9 7 1 1688.97 1815.18 131.01 o -7 7 1 1003.21 770.23 97.29 o -5 7 1 1160.08 1193.00 82.49 o -3 7 1 1161.43 930.81 93.59 o -1 7 1 2431.13 2000.71 177.41 o 1 7 1 1894.11 1520.78 152.48 o 3 7 1 1980.78 1657.32 89.19 o 5 7 1 1341.95 1639.01 112.27 o 7 7 1 496.52 572.90 53.65 o 9 7 1 459.95 507.08 84.56 o 11 7 1 245.23 258.20 39.10 o 13 7 1 869.90 882.45 110.18 o 15 7 1 1523.99 1581.94 112.07 o 17 7 1 481.70 413.37 160.77 o -12 8 1 312.99 298.51 58.76 o -10 8 1 119.06 31.94 35.82 o -8 8 1 419.69 411.38 80.98 o -6 8 1 125.17 144.08 39.89 o -4 8 1 522.00 647.16 64.85 o -2 8 1 1504.63 1340.86 89.66 o 0 8 1 1212.39 888.38 119.90 o 2 8 1 706.69 751.37 141.36 o 4 8 1 147.91 82.66 60.14 o 6 8 1 306.98 254.28 49.10 o 8 8 1 437.25 388.85 114.41 o 10 8 1 423.61 391.31 105.90 o 12 8 1 1037.04 1073.15 112.84 o -7 9 1 130.85 103.51 72.36 o -5 9 1 74.15 76.19 62.06 o -3 9 1 75.58 119.06 92.00 o -1 9 1 249.70 370.26 77.47 o 1 9 1 119.23 221.39 92.48 o 3 9 1 86.72 117.88 74.51 o 5 9 1 30.81 -20.37 54.87 o 7 9 1 11.80 17.49 39.53 o -26 0 2 1593.86 1546.83 203.66 o -24 0 2 1724.86 1757.44 207.01 o -22 0 2 518.48 734.36 127.23 o -20 0 2 40.59 61.82 51.99 o -18 0 2 47.45 35.94 35.46 o -16 0 2 18336.96 17418.15 503.63 o -14 0 2 9390.27 9824.16 350.77 o -12 0 2 6925.11 7151.94 273.62 o -10 0 2 19278.31 17329.74 380.48 o -8 0 2 1544.73 1328.32 94.40 o -6 0 2 46214.91 47445.76 472.48 o -4 0 2 30292.66 32516.05 318.42 o 2 0 2 194.69 307.88 28.51 o 4 0 2 412.32 844.82 61.82 o 6 0 2 38526.73 38456.59 496.92 o 8 0 2 9687.29 11134.51 302.37 o 10 0 2 54780.38 58185.41 773.18 o 12 0 2 25037.37 26455.71 574.31 o 14 0 2 25463.86 27638.84 639.00 o 16 0 2 7575.18 7391.06 353.64 o 18 0 2 6195.90 5585.70 329.68 o 20 0 2 129.56 88.17 54.39 o 22 0 2 755.90 925.80 154.54 o 24 0 2 1539.30 1615.36 211.08 o -25 1 2 1832.21 2149.45 167.25 o -23 1 2 2444.78 2199.39 158.75 o -21 1 2 3223.43 3434.94 188.64 o -19 1 2 2366.62 2416.52 149.08 o -17 1 2 2685.39 2749.04 147.73 o -15 1 2 1918.74 1943.31 114.86 o -13 1 2 279.72 277.51 40.90 o -11 1 2 16922.89 17962.36 290.69 o -9 1 2 8739.62 8803.64 147.05 o -7 1 2 10240.32 10158.36 171.25 o -5 1 2 4937.22 5132.60 69.43 o -3 1 2 25489.41 27384.51 210.62 o -1 1 2 40460.55 40356.59 318.66 o 1 1 2 23526.28 24049.20 162.64 o 3 1 2 25489.77 27822.31 285.24 o 5 1 2 19052.39 20101.62 233.23 o 7 1 2 1323.63 1397.44 72.16 o 9 1 2 20812.24 25450.69 347.06 o 11 1 2 6315.04 7774.12 211.72 o 13 1 2 3239.39 3179.79 177.78 o 15 1 2 9316.11 9273.52 312.07 o 17 1 2 3690.88 3787.07 185.36 o 19 1 2 15.70 -4.18 31.27 o 21 1 2 709.81 635.47 88.91 o 23 1 2 221.18 243.07 59.78 o -24 2 2 596.00 584.19 87.67 o -22 2 2 51.72 101.54 42.34 o -20 2 2 39.49 52.52 19.22 o -18 2 2 346.55 392.02 44.96 o -16 2 2 5655.95 5718.40 206.51 o -14 2 2 4607.81 4771.57 175.12 o -12 2 2 72.08 37.85 36.06 o -10 2 2 1599.33 1357.87 77.98 o -8 2 2 5220.35 4455.29 85.19 o -6 2 2 5749.00 5561.17 72.36 o -4 2 2 6618.56 6945.25 75.65 o -2 2 2 120344.19 108692.28 8137.04 o 0 2 2 76035.16 81480.41 232.13 o 2 2 2 5017.35 4918.18 75.34 o 4 2 2 2432.70 2322.94 52.85 o 6 2 2 1190.50 1266.42 45.11 o 8 2 2 898.97 908.89 62.24 o 10 2 2 14737.37 15237.36 282.57 o 12 2 2 5909.66 6375.13 254.69 o 14 2 2 11997.00 12342.90 302.43 o 16 2 2 4302.08 3787.88 179.42 o 18 2 2 743.44 529.52 76.31 o 20 2 2 53.90 -8.48 25.91 o 22 2 2 414.49 424.72 78.11 o 24 2 2 224.36 296.62 77.87 o -23 3 2 1017.55 1041.72 113.88 o -21 3 2 874.18 722.74 71.04 o -19 3 2 835.09 670.06 63.87 o -17 3 2 1178.89 1399.34 85.74 o -15 3 2 630.97 852.26 63.09 o -13 3 2 1227.93 962.42 62.04 o -11 3 2 6082.58 6091.63 172.45 o -9 3 2 4969.28 5255.14 102.04 o -7 3 2 10184.93 10693.16 113.19 o -5 3 2 2443.80 2032.07 44.77 o -3 3 2 6774.26 6261.03 65.37 o -1 3 2 7038.29 7452.71 90.66 o 1 3 2 11928.27 11554.38 108.67 o 3 3 2 10453.60 10190.84 129.13 o 5 3 2 6141.23 6371.55 98.18 o 7 3 2 4104.52 3446.98 117.78 o 9 3 2 1124.80 1077.25 72.88 o 11 3 2 982.88 1261.10 86.15 o 13 3 2 4083.51 4592.25 178.30 o 15 3 2 2316.92 2300.46 248.46 o 17 3 2 952.44 1010.96 96.87 o 19 3 2 67.52 49.77 23.60 o 21 3 2 32.97 18.02 22.97 o 23 3 2 154.16 129.23 46.33 o -22 4 2 384.09 288.47 81.94 o -20 4 2 13.02 -40.31 43.13 o -18 4 2 3.37 29.46 22.53 o -16 4 2 3988.38 4304.71 181.65 o -14 4 2 57.72 40.65 17.71 o -12 4 2 863.27 999.42 65.77 o -10 4 2 370.27 252.93 24.27 o -8 4 2 189.05 222.39 18.21 o -6 4 2 2943.89 2757.26 60.85 o -4 4 2 5661.98 5326.62 105.39 o -2 4 2 19801.13 20880.83 159.06 o 0 4 2 261.48 179.13 26.46 o 2 4 2 76.53 87.04 14.07 o 4 4 2 8.27 52.23 16.62 o 6 4 2 1162.47 1208.28 96.56 o 8 4 2 1171.80 1106.92 72.54 o 10 4 2 1510.82 1605.94 94.90 o 12 4 2 9581.75 9809.94 254.88 o 14 4 2 1235.90 973.95 89.07 o 16 4 2 4668.50 4499.27 202.46 o 18 4 2 1007.83 1114.65 107.93 o 20 4 2 6.99 3.67 41.09 o 22 4 2 92.69 140.83 44.21 o -21 5 2 152.18 59.34 30.03 o -19 5 2 62.92 60.02 40.63 o -17 5 2 15.49 -40.50 28.29 o -15 5 2 133.32 98.17 27.47 o -13 5 2 4.43 5.69 17.44 o -11 5 2 550.23 616.04 52.62 o -9 5 2 1161.35 1208.36 78.80 o -7 5 2 677.72 816.02 39.37 o -5 5 2 9.19 -2.36 5.68 o -3 5 2 1373.81 1590.69 48.65 o -1 5 2 108.60 69.81 14.01 o 1 5 2 60.09 62.97 11.01 o 3 5 2 1697.44 1711.88 78.64 o 5 5 2 533.17 419.07 43.05 o 7 5 2 1.36 -2.89 15.15 o 9 5 2 1.52 -12.22 20.13 o 11 5 2 1.18 -34.50 31.15 o 13 5 2 687.76 872.09 81.84 o 15 5 2 114.88 149.89 53.31 o 17 5 2 47.20 36.39 26.01 o 19 5 2 206.51 264.42 57.66 o 21 5 2 20.07 -15.83 34.50 o -20 6 2 62.41 -40.47 55.59 o -18 6 2 291.16 252.65 95.84 o -16 6 2 369.64 383.18 51.64 o -14 6 2 36.71 30.00 18.75 o -12 6 2 221.58 215.09 39.16 o -10 6 2 17.92 11.52 13.72 o -8 6 2 13.77 26.89 19.19 o -6 6 2 53.44 94.71 24.73 o -4 6 2 560.26 543.16 49.11 o -2 6 2 1009.35 945.93 64.29 o 0 6 2 620.90 532.19 52.10 o 2 6 2 2018.85 1795.60 75.69 o 4 6 2 85.14 125.29 23.50 o 6 6 2 181.60 158.34 31.96 o 8 6 2 24.55 43.31 17.87 o 10 6 2 187.80 104.64 29.28 o 12 6 2 801.16 699.01 79.90 o 14 6 2 221.60 276.35 53.20 o 16 6 2 2038.20 2005.79 169.03 o 18 6 2 50.27 122.67 59.66 o -17 7 2 14.98 13.67 29.35 o -15 7 2 34.66 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