data_2020094 _cell_angle_alpha 90.000 _cell_angle_beta 92.436 _cell_angle_gamma 90.000 _cell_length_a 24.1743 _cell_length_b 9.8496 _cell_length_c 7.6135 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.7702 _cod_data_source_file yo3012Isup2.hkl _cod_data_source_block I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.83 _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 23685.15 22224.16 249.63 o 6 0 0 15418.47 16561.03 246.50 o 8 0 0 3841.74 3918.35 119.51 o 10 0 0 14316.69 13260.66 162.88 o 12 0 0 45841.54 45625.68 515.25 o 14 0 0 10283.42 10320.05 162.34 o 16 0 0 16808.06 16409.80 258.55 o 18 0 0 6452.05 6416.86 140.12 o 20 0 0 3144.85 3339.87 97.24 o 22 0 0 1570.53 1691.57 75.20 o 24 0 0 497.91 463.09 59.80 o 26 0 0 2409.39 2321.51 102.04 o 28 0 0 1713.71 2047.86 98.86 o 30 0 0 1655.17 1478.27 83.35 o 3 1 0 1365.79 1431.37 13.04 o 5 1 0 6375.09 7380.87 46.53 o 7 1 0 10699.22 9665.36 137.02 o 9 1 0 0.06 87.52 8.51 o 11 1 0 2076.48 2108.49 54.99 o 13 1 0 175.98 129.34 13.34 o 15 1 0 728.89 663.71 23.67 o 17 1 0 758.40 780.67 51.13 o 19 1 0 568.41 566.24 25.47 o 21 1 0 39.57 50.64 16.51 o 23 1 0 21.28 14.68 14.28 o 25 1 0 236.42 338.61 35.86 o 27 1 0 53.66 30.89 17.98 o 29 1 0 21.75 45.46 30.10 o 31 1 0 3.91 -24.92 24.92 o 0 2 0 48889.16 46646.78 390.79 o 2 2 0 27897.64 27593.48 122.76 o 4 2 0 18270.74 17975.95 67.64 o 6 2 0 786.52 734.72 13.82 o 8 2 0 8097.63 6843.45 56.98 o 10 2 0 3350.19 3693.28 42.13 o 12 2 0 17505.39 18024.40 163.79 o 14 2 0 19233.24 17739.94 183.87 o 16 2 0 13409.00 13720.08 158.84 o 18 2 0 11486.00 11709.05 151.55 o 20 2 0 2888.02 2792.74 59.82 o 22 2 0 207.42 257.09 46.23 o 24 2 0 2069.36 2204.90 58.36 o 26 2 0 2607.41 2538.75 73.65 o 28 2 0 641.05 778.03 130.81 o 30 2 0 1142.04 1296.90 101.28 o 1 3 0 1579.18 2313.97 42.32 o 3 3 0 2673.28 2102.55 17.76 o 5 3 0 1158.77 1477.52 27.60 o 7 3 0 4591.26 4630.59 70.38 o 9 3 0 87.31 83.67 5.26 o 11 3 0 1364.85 1355.94 26.04 o 13 3 0 5866.02 5818.29 66.09 o 15 3 0 68.47 104.43 10.09 o 17 3 0 48.42 64.01 18.67 o 19 3 0 1.82 6.39 11.44 o 21 3 0 1019.99 1028.44 35.18 o 23 3 0 4.46 23.78 12.96 o 25 3 0 1143.30 1168.72 57.31 o 27 3 0 78.72 163.89 48.09 o 29 3 0 322.12 350.23 59.07 o 0 4 0 47589.99 46886.97 1541.23 o 2 4 0 45244.36 46801.81 503.75 o 4 4 0 8255.68 8402.10 99.65 o 6 4 0 26527.56 25922.91 274.45 o 8 4 0 11510.74 12529.46 154.55 o 10 4 0 7495.42 6660.63 156.59 o 12 4 0 13843.75 13479.42 184.53 o 14 4 0 15318.51 14778.06 243.18 o 16 4 0 8379.94 7869.57 143.34 o 18 4 0 8697.37 8512.19 160.28 o 20 4 0 3897.37 3669.86 95.29 o 22 4 0 1282.50 1488.89 67.18 o 24 4 0 1182.83 1267.43 79.52 o 26 4 0 1231.56 1288.00 80.76 o 28 4 0 1050.18 1178.63 66.05 o 1 5 0 4391.64 4352.13 62.16 o 3 5 0 904.01 824.72 15.03 o 5 5 0 491.02 417.09 7.63 o 7 5 0 256.60 225.25 17.10 o 9 5 0 803.78 705.46 27.47 o 11 5 0 1274.18 1170.53 41.39 o 13 5 0 20.94 105.90 36.49 o 15 5 0 1298.94 1207.75 87.70 o 17 5 0 6.49 9.89 21.57 o 19 5 0 2429.74 2460.11 74.56 o 21 5 0 621.32 619.21 74.25 o 23 5 0 85.06 84.15 28.15 o 25 5 0 83.40 151.98 48.03 o 27 5 0 344.22 382.32 48.02 o 0 6 0 4466.95 5147.36 86.94 o 2 6 0 20456.30 20498.37 183.55 o 4 6 0 5887.45 6014.92 62.83 o 6 6 0 12986.62 13017.01 177.44 o 8 6 0 7961.68 8154.27 131.45 o 10 6 0 6228.12 6396.76 116.19 o 12 6 0 2784.64 2777.50 67.61 o 14 6 0 3090.08 3067.22 79.82 o 16 6 0 1169.32 1135.38 52.46 o 18 6 0 4800.38 4568.73 111.64 o 20 6 0 3833.71 3925.81 108.63 o 22 6 0 1413.28 1359.06 66.21 o 24 6 0 1732.88 1787.21 77.41 o 26 6 0 677.47 803.71 57.96 o 1 7 0 48.28 60.99 11.56 o 3 7 0 1813.43 1695.81 29.36 o 5 7 0 881.23 910.38 35.05 o 7 7 0 150.34 189.78 34.91 o 9 7 0 346.81 407.44 32.56 o 11 7 0 1285.73 1149.64 115.09 o 13 7 0 1547.76 1483.24 56.92 o 15 7 0 510.36 520.11 37.97 o 17 7 0 83.01 129.64 39.68 o 19 7 0 433.88 422.39 37.01 o 21 7 0 95.83 195.36 31.88 o 23 7 0 234.95 295.68 62.92 o 25 7 0 374.72 397.52 46.06 o 0 8 0 3021.00 3316.78 80.71 o 2 8 0 1748.16 1834.69 37.06 o 4 8 0 7163.24 7101.46 125.52 o 6 8 0 21572.82 21691.34 327.83 o 8 8 0 5587.19 5611.49 117.65 o 10 8 0 5359.89 5289.51 116.49 o 12 8 0 3587.08 3723.47 96.49 o 14 8 0 1837.40 1677.82 66.60 o 16 8 0 3400.56 3340.67 96.19 o 18 8 0 3133.60 3062.74 97.40 o 20 8 0 2521.51 2599.97 94.40 o 22 8 0 2202.81 2405.66 94.64 o 24 8 0 1308.96 1246.74 100.20 o 1 9 0 267.76 361.86 41.33 o 3 9 0 833.77 770.30 37.33 o 5 9 0 0.05 45.31 16.82 o 7 9 0 0.73 -3.43 15.31 o 9 9 0 267.42 283.66 35.86 o 11 9 0 183.75 232.78 56.57 o 13 9 0 200.03 155.40 30.07 o 15 9 0 272.51 335.31 36.39 o 17 9 0 53.67 50.30 23.72 o 19 9 0 18.15 27.09 23.74 o 21 9 0 241.17 301.78 58.90 o 0 10 0 885.33 1065.62 85.83 o 2 10 0 1137.57 1140.95 71.72 o 4 10 0 4574.37 4642.31 111.11 o 6 10 0 7137.79 6902.52 151.87 o 8 10 0 6432.65 6796.28 174.66 o 10 10 0 2787.77 2846.56 114.92 o 12 10 0 1414.73 1303.40 131.94 o 14 10 0 723.29 706.87 51.84 o 16 10 0 362.95 328.89 37.97 o 18 10 0 1015.31 1018.06 61.84 o 1 11 0 0.33 -7.92 24.29 o 3 11 0 31.95 44.03 30.37 o 5 11 0 1.10 13.73 29.31 o 7 11 0 3.58 14.84 20.78 o 9 11 0 50.93 65.98 26.81 o 11 11 0 12.86 -4.25 22.08 o 13 11 0 148.55 217.04 38.23 o 15 11 0 43.03 36.63 25.60 o 0 12 0 507.46 618.14 86.00 o 2 12 0 972.11 818.99 66.75 o 4 12 0 2853.73 2922.62 138.81 o 6 12 0 3069.79 3293.11 154.22 o 8 12 0 3135.92 3048.11 133.66 o 10 12 0 1715.02 1698.60 99.97 o -31 1 1 374.28 386.71 51.25 o -29 1 1 335.83 396.36 49.19 o -27 1 1 456.38 431.97 34.08 o -25 1 1 1399.71 1376.67 81.52 o -23 1 1 6768.84 6412.30 142.24 o -21 1 1 5381.81 5402.57 98.89 o -19 1 1 11195.37 10870.98 150.37 o -17 1 1 7900.47 8139.35 112.49 o -15 1 1 8465.87 8770.05 110.58 o -13 1 1 1393.20 1147.59 26.64 o -11 1 1 12384.70 13266.08 126.95 o -9 1 1 32679.68 33766.42 442.35 o -7 1 1 42957.60 45777.09 347.79 o -5 1 1 57440.95 54940.73 295.96 o -3 1 1 46373.02 49698.18 309.19 o -1 1 1 5995.99 5197.38 37.68 o 1 1 1 49096.53 48802.42 236.64 o 3 1 1 39913.44 37778.93 252.11 o 5 1 1 3961.86 3868.00 34.07 o 7 1 1 24524.03 23478.15 161.74 o 9 1 1 18387.26 18137.63 146.54 o 11 1 1 42610.30 41463.55 328.76 o 13 1 1 26664.36 27637.54 253.00 o 15 1 1 11721.94 11896.10 137.39 o 17 1 1 653.26 633.44 25.99 o 19 1 1 2406.08 2633.51 60.56 o 21 1 1 1627.63 1569.47 45.70 o 23 1 1 3567.90 3720.88 112.01 o 25 1 1 2443.67 2433.19 67.83 o 27 1 1 3666.28 3627.72 91.38 o 29 1 1 1154.07 1153.63 77.36 o -30 2 1 2.20 14.48 27.30 o -28 2 1 140.36 190.42 35.87 o -26 2 1 74.89 55.97 19.71 o -24 2 1 300.09 343.38 27.94 o -22 2 1 226.74 211.31 22.95 o -20 2 1 1896.74 1899.40 63.64 o -18 2 1 59.71 90.43 15.51 o -16 2 1 12.06 27.56 11.78 o -14 2 1 1341.80 1371.97 29.96 o -12 2 1 98.75 106.02 9.64 o -10 2 1 38.51 130.81 24.55 o -8 2 1 14107.39 14506.42 122.40 o -6 2 1 1145.23 1004.16 15.74 o -4 2 1 612.54 500.90 27.93 o -2 2 1 21602.32 18625.95 778.22 o 0 2 1 5527.07 7331.07 59.45 o 2 2 1 865.69 581.65 18.32 o 4 2 1 4520.19 4143.03 59.35 o 6 2 1 4394.00 4873.68 82.80 o 8 2 1 1674.38 1522.11 30.06 o 10 2 1 599.28 684.37 16.42 o 12 2 1 1232.35 1217.76 25.34 o 14 2 1 86.90 98.14 11.62 o 16 2 1 15.47 10.27 12.97 o 18 2 1 43.38 39.99 16.29 o 20 2 1 25.72 29.90 19.03 o 22 2 1 71.39 110.85 22.91 o 24 2 1 126.54 106.21 20.88 o 26 2 1 153.83 233.11 49.36 o 28 2 1 192.03 212.23 37.00 o 30 2 1 84.95 76.33 30.50 o -29 3 1 652.41 777.45 63.13 o -27 3 1 795.46 874.91 57.18 o -25 3 1 3110.34 2954.59 97.49 o -23 3 1 7929.86 7486.30 126.54 o -21 3 1 5102.85 4709.39 87.21 o -19 3 1 3773.38 3691.84 67.49 o -17 3 1 8283.58 8511.60 115.28 o -15 3 1 5299.66 5428.95 133.47 o -13 3 1 2275.16 2307.87 38.31 o -11 3 1 8427.33 8764.83 102.24 o -9 3 1 5093.35 5049.18 52.63 o -7 3 1 20325.46 20004.10 148.60 o -5 3 1 40331.89 42286.17 496.58 o -3 3 1 27684.84 28054.78 238.29 o -1 3 1 29029.38 28018.86 211.60 o 1 3 1 13081.46 13404.43 116.47 o 3 3 1 12205.04 13009.06 126.00 o 5 3 1 16829.57 16007.37 176.57 o 7 3 1 12316.04 11985.71 88.27 o 9 3 1 25798.84 25865.38 218.57 o 11 3 1 17260.15 17191.08 267.54 o 13 3 1 8944.09 8440.74 89.30 o 15 3 1 8302.85 8156.01 106.00 o 17 3 1 1389.65 1365.43 46.60 o 19 3 1 1066.18 1127.96 37.89 o 21 3 1 1563.06 1655.12 43.52 o 23 3 1 527.64 543.41 52.58 o 25 3 1 1958.49 1959.16 78.01 o 27 3 1 3431.23 3366.33 112.13 o 29 3 1 1192.17 1145.19 68.55 o -28 4 1 32.89 10.81 46.94 o -26 4 1 112.44 141.57 34.88 o -24 4 1 28.01 84.03 28.86 o -22 4 1 0.11 10.61 18.93 o -20 4 1 236.98 285.82 31.22 o -18 4 1 1469.14 1394.31 34.05 o -16 4 1 3310.70 3177.24 77.96 o -14 4 1 6289.21 6028.10 75.34 o -12 4 1 33.45 89.09 18.70 o -10 4 1 422.18 471.97 16.20 o -8 4 1 12580.26 13214.39 151.38 o -6 4 1 49.85 82.82 7.15 o -4 4 1 225.30 329.81 10.50 o -2 4 1 6934.10 7304.93 66.68 o 0 4 1 1.19 39.37 14.69 o 2 4 1 1972.89 1915.80 33.32 o 4 4 1 15.00 72.50 7.49 o 6 4 1 5239.79 5863.73 80.14 o 8 4 1 3959.51 4008.49 66.31 o 10 4 1 66.87 84.98 14.54 o 12 4 1 3985.03 4063.29 78.38 o 14 4 1 1828.32 1862.52 83.63 o 16 4 1 833.31 774.92 56.79 o 18 4 1 638.04 656.90 51.48 o 20 4 1 1078.30 1201.70 50.93 o 22 4 1 537.97 517.87 42.94 o 24 4 1 7.90 55.96 52.15 o 26 4 1 180.64 195.00 37.50 o 28 4 1 17.75 -20.48 29.04 o -27 5 1 641.53 699.74 55.44 o -25 5 1 1698.37 1571.92 78.14 o -23 5 1 1776.05 1850.34 103.44 o -21 5 1 3090.84 2881.42 92.10 o -19 5 1 3756.86 3660.35 105.78 o -17 5 1 7062.48 6728.63 138.60 o -15 5 1 2999.37 3168.30 75.31 o -13 5 1 6995.41 7103.99 127.19 o -11 5 1 13095.39 13165.69 190.32 o -9 5 1 13919.44 13764.23 114.80 o -7 5 1 19558.46 19015.75 192.46 o -5 5 1 27380.01 28532.71 224.03 o -3 5 1 10441.36 9679.80 143.56 o -1 5 1 13253.56 14133.41 205.68 o 1 5 1 21456.85 21663.14 176.36 o 3 5 1 12442.17 13015.71 151.82 o 5 5 1 10452.87 10689.44 139.54 o 7 5 1 4387.23 4116.26 72.83 o 9 5 1 22184.31 22181.86 281.52 o 11 5 1 8892.71 8789.18 141.03 o 13 5 1 10124.95 9926.21 254.69 o 15 5 1 8612.93 8446.98 152.80 o 17 5 1 4149.62 4181.94 102.30 o 19 5 1 2092.91 2092.90 69.70 o 21 5 1 4452.69 4517.00 125.32 o 23 5 1 1264.03 1271.14 121.73 o 25 5 1 1159.71 1261.73 66.80 o 27 5 1 973.74 959.18 63.33 o -26 6 1 27.60 87.82 88.48 o -24 6 1 152.63 116.08 32.28 o -22 6 1 142.80 209.82 33.37 o -20 6 1 17.65 35.46 26.17 o -18 6 1 39.98 103.20 30.15 o -16 6 1 327.11 317.44 32.06 o -14 6 1 2926.06 3105.11 86.00 o -12 6 1 87.06 99.10 18.49 o -10 6 1 2676.81 2658.94 62.12 o -8 6 1 3105.30 3085.57 63.68 o -6 6 1 2666.16 2572.60 39.61 o -4 6 1 542.80 471.82 40.35 o -2 6 1 4582.01 5000.39 74.58 o 0 6 1 3570.56 3503.12 147.10 o 2 6 1 163.16 204.13 12.41 o 4 6 1 1052.70 1162.86 44.71 o 6 6 1 4580.48 4730.41 83.68 o 8 6 1 2326.24 2227.37 54.18 o 10 6 1 92.28 145.93 21.62 o 12 6 1 499.35 459.95 30.76 o 14 6 1 1379.39 1405.01 52.30 o 16 6 1 365.27 445.95 49.49 o 18 6 1 439.07 517.48 37.79 o 20 6 1 11.45 37.33 24.97 o 22 6 1 46.88 60.88 23.46 o 24 6 1 287.98 304.04 42.13 o 26 6 1 0.26 20.99 24.59 o -25 7 1 1477.98 1562.53 79.50 o -23 7 1 2182.02 2227.11 87.40 o -21 7 1 2161.96 2025.50 80.51 o -19 7 1 779.69 792.71 57.71 o -17 7 1 3881.69 3747.24 105.72 o -15 7 1 4297.03 4158.50 101.87 o -13 7 1 4901.40 4939.23 108.73 o -11 7 1 6324.91 6352.31 128.57 o -9 7 1 9829.55 9891.60 170.91 o -7 7 1 3132.93 3341.53 76.82 o -5 7 1 6495.54 6671.68 80.35 o -3 7 1 7941.06 8261.18 98.36 o -1 7 1 4303.40 4332.15 107.32 o 1 7 1 6733.49 6959.58 85.19 o 3 7 1 6454.27 6539.60 140.14 o 5 7 1 7518.28 7743.62 195.68 o 7 7 1 6597.30 6681.94 125.58 o 9 7 1 3962.98 4046.21 88.85 o 11 7 1 1169.24 1130.84 48.26 o 13 7 1 4330.25 4160.73 106.17 o 15 7 1 2436.48 2456.85 75.75 o 17 7 1 3534.16 3596.76 105.88 o 19 7 1 2981.69 2855.70 94.38 o 21 7 1 1773.36 1826.47 72.93 o 23 7 1 348.18 446.99 61.73 o 25 7 1 652.89 606.61 69.69 o -24 8 1 12.62 43.60 30.46 o -22 8 1 0.29 -24.03 24.03 o -20 8 1 123.46 125.03 33.82 o -18 8 1 150.81 165.73 28.83 o -16 8 1 1331.16 1286.27 56.32 o -14 8 1 484.34 406.75 35.38 o -12 8 1 118.66 188.61 28.20 o -10 8 1 120.97 158.81 30.19 o -8 8 1 384.76 392.43 29.61 o -6 8 1 310.22 333.53 26.81 o -4 8 1 3416.75 3482.31 56.13 o -2 8 1 1385.74 1341.71 40.82 o 0 8 1 972.69 947.63 40.56 o 2 8 1 275.90 265.14 16.25 o 4 8 1 0.23 39.80 39.91 o 6 8 1 1576.17 1701.60 55.23 o 8 8 1 2628.28 2640.43 72.25 o 10 8 1 46.20 61.77 21.38 o 12 8 1 11.40 17.39 17.95 o 14 8 1 22.96 4.87 15.39 o 16 8 1 59.98 61.66 26.63 o 18 8 1 38.03 22.60 20.23 o 20 8 1 367.90 368.58 89.96 o 22 8 1 86.63 102.63 31.47 o 24 8 1 178.73 157.63 34.84 o -21 9 1 531.72 534.88 77.03 o -19 9 1 851.26 755.27 51.61 o -17 9 1 1227.42 1096.40 56.89 o -15 9 1 2366.81 2264.32 85.82 o -13 9 1 5602.25 5587.51 178.19 o -11 9 1 4754.89 4478.84 275.91 o -9 9 1 3685.57 3879.76 98.90 o -7 9 1 1681.10 1669.76 57.85 o -5 9 1 4703.34 4798.54 109.45 o -3 9 1 6223.56 6141.42 121.07 o -1 9 1 3532.51 3571.07 64.17 o 1 9 1 9338.26 9481.54 226.13 o 3 9 1 10846.24 11085.95 193.23 o 5 9 1 6490.44 6654.53 140.34 o 7 9 1 10634.21 10512.95 198.73 o 9 9 1 4014.61 3960.71 107.90 o 11 9 1 525.30 676.87 47.16 o 13 9 1 1590.91 1624.09 63.77 o 15 9 1 2738.86 2873.38 90.96 o 17 9 1 3572.02 3534.01 116.56 o 19 9 1 2246.21 2331.00 92.39 o 21 9 1 1203.76 1134.05 70.29 o -18 10 1 162.90 104.50 33.09 o -16 10 1 378.70 334.87 38.34 o -14 10 1 3.93 15.38 22.04 o -12 10 1 61.02 82.61 41.40 o -10 10 1 947.34 953.09 48.87 o -8 10 1 52.78 108.89 31.31 o -6 10 1 1.28 -0.08 13.99 o -4 10 1 19.33 16.90 16.54 o -2 10 1 52.15 145.52 28.61 o 0 10 1 21.76 20.41 24.45 o 2 10 1 14.99 47.57 23.01 o 4 10 1 19.92 9.76 18.44 o 6 10 1 1.34 -9.17 17.79 o 8 10 1 172.97 155.97 27.94 o 10 10 1 175.49 188.99 30.07 o 12 10 1 6.34 25.54 22.74 o 14 10 1 416.95 401.01 59.80 o 16 10 1 63.34 85.54 41.15 o 18 10 1 25.30 0.78 19.45 o -15 11 1 1917.74 1774.91 80.54 o -13 11 1 2658.11 2823.58 104.89 o -11 11 1 4492.33 4292.90 173.13 o -9 11 1 2862.10 2873.01 90.80 o -7 11 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