data_2020312 _cell_angle_alpha 90.000 _cell_angle_beta 96.000 _cell_angle_gamma 90.000 _cell_length_a 7.7404 _cell_length_b 9.6523 _cell_length_c 24.4699 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.8244 _cod_data_source_file sk3604Junk60sup3.hkl _cod_data_source_block Junk60 _shelx_title ' Junk60 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 426.23 _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 1 0 0 14493.55 16092.83 691.03 o 2 0 0 66460.12 72439.02 2475.05 o 3 0 0 38162.48 38227.31 1320.81 o 4 0 0 2274.07 2841.76 234.55 o 5 0 0 10286.43 9455.73 482.67 o 6 0 0 1797.45 1847.34 184.15 o 7 0 0 163.94 216.16 62.32 o 8 0 0 52.19 205.93 80.96 o 9 0 0 298.40 428.40 207.41 o 1 1 0 665.54 865.58 32.44 o 2 1 0 9090.83 10591.58 346.01 o 3 1 0 14933.83 14162.45 407.25 o 4 1 0 385.85 456.75 39.06 o 5 1 0 39585.73 38847.14 1347.63 o 6 1 0 11337.78 11087.23 265.02 o 7 1 0 2195.96 1994.34 79.73 o 8 1 0 11838.84 11219.68 331.63 o 9 1 0 1024.80 1258.05 283.01 o 0 2 0 98943.05 88075.41 2680.65 o 1 2 0 30627.83 31460.79 759.87 o 2 2 0 39580.82 42546.68 1019.47 o 3 2 0 37538.89 38571.66 1028.51 o 4 2 0 842.08 1095.56 51.33 o 5 2 0 14282.63 13817.98 497.47 o 6 2 0 1340.82 1280.09 55.42 o 7 2 0 105.28 141.95 32.27 o 8 2 0 3.20 141.83 77.88 o 9 2 0 340.85 405.91 112.58 o 1 3 0 518.87 561.70 25.24 o 2 3 0 10385.33 10772.79 309.15 o 3 3 0 32394.81 33482.96 893.55 o 4 3 0 1349.45 1430.35 93.26 o 5 3 0 21627.39 20708.99 596.35 o 6 3 0 8256.84 7889.66 264.47 o 7 3 0 3400.19 3104.19 109.80 o 8 3 0 9375.60 8900.66 405.51 o 0 4 0 56341.84 55321.30 2096.70 o 1 4 0 15813.09 15349.19 423.25 o 2 4 0 32079.46 36747.22 1018.08 o 3 4 0 25629.98 25955.93 723.13 o 4 4 0 585.09 624.08 67.60 o 5 4 0 8508.37 8047.03 486.55 o 6 4 0 1484.52 1650.76 92.01 o 7 4 0 425.86 324.72 77.63 o 8 4 0 260.74 473.10 145.24 o 1 5 0 6.97 97.29 45.51 o 2 5 0 4308.85 4161.33 157.85 o 3 5 0 6198.97 6451.23 232.06 o 4 5 0 369.13 460.64 56.77 o 5 5 0 8117.79 7412.44 252.78 o 6 5 0 5283.05 4952.10 198.50 o 7 5 0 1131.98 1010.25 180.28 o 8 5 0 5867.65 5300.94 405.33 o 0 6 0 22299.42 22735.95 858.33 o 1 6 0 3777.58 3781.77 225.22 o 2 6 0 5030.41 5187.65 202.32 o 3 6 0 12725.49 14103.88 468.93 o 4 6 0 12.16 3.21 39.69 o 5 6 0 879.15 1156.06 122.96 o 6 6 0 1225.16 1028.12 146.47 o 7 6 0 133.04 272.97 158.46 o 1 7 0 842.84 693.16 93.46 o 2 7 0 1577.46 1616.67 88.08 o 3 7 0 359.85 454.16 51.65 o 4 7 0 158.46 177.53 59.90 o 5 7 0 3730.52 3626.35 155.40 o 6 7 0 1300.32 1472.99 87.92 o 7 7 0 525.05 445.99 79.69 o 0 8 0 3353.15 3476.62 241.13 o 1 8 0 618.67 644.52 94.65 o 2 8 0 587.89 648.19 81.55 o 3 8 0 3213.27 3048.07 134.19 o 4 8 0 1897.82 2059.15 104.83 o 5 8 0 460.34 374.07 106.26 o 6 8 0 348.24 389.64 116.89 o 1 9 0 234.54 388.37 78.25 o 2 9 0 2026.41 2050.07 136.61 o 3 9 0 144.49 170.04 56.89 o 4 9 0 106.62 142.17 51.91 o 5 9 0 650.22 603.58 78.92 o 0 10 0 187.37 334.60 237.46 o 1 10 0 74.69 98.95 77.13 o 2 10 0 123.06 28.00 62.59 o 3 10 0 400.80 319.56 58.55 o 4 10 0 274.87 284.24 89.77 o 1 11 0 1138.04 957.43 137.63 o 2 11 0 397.39 395.08 96.57 o 3 11 0 85.80 25.20 127.94 o -9 1 1 65.26 179.22 181.24 o -8 1 1 8.57 25.15 44.88 o -7 1 1 1.86 19.49 40.35 o -6 1 1 671.84 694.84 52.16 o -5 1 1 1990.78 2006.46 75.35 o -4 1 1 509.78 566.35 46.68 o -3 1 1 1451.22 1728.76 65.23 o -2 1 1 73.65 40.78 16.26 o -1 1 1 4537.91 4903.29 121.68 o 0 1 1 17.51 40.81 8.82 o 1 1 1 8396.24 8332.58 194.40 o 2 1 1 4508.72 5678.79 177.09 o 3 1 1 624.59 665.37 40.08 o 4 1 1 11.33 46.95 56.10 o 5 1 1 135.79 181.97 43.02 o 6 1 1 170.12 199.42 33.11 o 7 1 1 45.71 28.93 42.17 o 8 1 1 73.29 272.46 86.84 o 9 1 1 46.46 92.55 93.61 o -9 2 1 434.65 544.70 189.97 o -8 2 1 764.56 898.78 84.54 o -7 2 1 2747.36 2662.14 77.23 o -6 2 1 369.19 428.36 39.22 o -5 2 1 2093.50 1998.11 135.69 o -4 2 1 867.28 902.50 65.43 o -3 2 1 61.09 31.28 15.87 o -2 2 1 3374.14 3643.52 107.25 o -1 2 1 6312.84 6760.69 151.28 o 0 2 1 4181.78 4210.79 109.67 o 1 2 1 3471.98 3371.89 82.69 o 2 2 1 25998.86 27579.03 665.28 o 3 2 1 1768.75 1849.61 67.47 o 4 2 1 3922.36 3557.04 111.78 o 5 2 1 7.28 14.50 21.59 o 6 2 1 6882.77 6479.37 175.79 o 7 2 1 297.39 275.47 57.91 o 8 2 1 1074.51 781.38 100.79 o 9 2 1 681.27 835.47 242.31 o -8 3 1 943.81 915.16 114.13 o -7 3 1 42.26 14.60 50.83 o -6 3 1 102.13 97.52 52.90 o -5 3 1 1494.45 1438.63 61.47 o -4 3 1 1920.68 1931.39 70.31 o -3 3 1 3090.48 3299.59 102.76 o -2 3 1 13317.36 13271.41 326.32 o -1 3 1 6138.57 5715.15 124.28 o 0 3 1 1116.79 931.88 33.05 o 1 3 1 19045.45 18735.87 390.79 o 2 3 1 8803.07 9977.33 289.50 o 3 3 1 3125.02 3378.80 131.34 o 4 3 1 6331.44 6403.05 184.70 o 5 3 1 437.27 454.81 43.80 o 6 3 1 1276.21 1216.91 50.51 o 7 3 1 217.91 127.61 49.71 o 8 3 1 69.19 34.45 88.56 o -8 4 1 979.70 1036.86 169.07 o -7 4 1 7596.35 7634.46 271.30 o -6 4 1 345.07 402.49 55.61 o -5 4 1 5379.07 5134.94 292.71 o -4 4 1 3248.83 2924.15 112.48 o -3 4 1 6803.85 7070.09 215.00 o -2 4 1 968.07 994.82 59.49 o -1 4 1 26.51 14.51 29.06 o 0 4 1 11.91 0.44 28.26 o 1 4 1 2091.00 2078.92 65.37 o 2 4 1 204.36 154.85 29.11 o 3 4 1 964.06 957.96 52.22 o 4 4 1 12023.93 11080.30 355.40 o 5 4 1 70.48 54.30 48.72 o 6 4 1 4619.81 4304.21 252.25 o 7 4 1 2023.69 2151.78 167.49 o 8 4 1 1066.92 791.32 175.34 o -8 5 1 482.16 643.78 137.51 o -7 5 1 5.52 169.06 137.94 o -6 5 1 169.32 116.08 78.01 o -5 5 1 1787.11 1775.64 81.97 o -4 5 1 6027.51 6219.34 227.35 o -3 5 1 1844.50 1979.02 90.88 o -2 5 1 6712.18 6897.03 239.41 o -1 5 1 17897.95 18030.64 569.11 o 0 5 1 4425.73 4624.97 187.10 o 1 5 1 32685.85 32595.71 1192.85 o 2 5 1 1387.10 1401.38 138.60 o 3 5 1 12508.81 13808.83 527.68 o 4 5 1 6250.73 6157.18 261.11 o 5 5 1 1499.88 1478.28 78.31 o 6 5 1 2882.70 2616.86 146.73 o 7 5 1 26.42 10.75 87.29 o 8 5 1 13.52 -46.56 115.66 o -8 6 1 2276.22 2384.29 362.49 o -7 6 1 5476.90 6060.88 350.71 o -6 6 1 995.20 950.55 104.26 o -5 6 1 7177.91 6735.85 245.33 o -4 6 1 2752.28 2622.25 95.21 o -3 6 1 493.94 419.29 62.46 o -2 6 1 5981.45 6174.20 228.47 o -1 6 1 314.07 415.82 63.27 o 0 6 1 1130.04 1149.72 75.61 o 1 6 1 3085.50 3212.06 184.60 o 2 6 1 1567.03 1698.04 98.85 o 3 6 1 5279.32 5414.77 209.05 o 4 6 1 14254.65 13609.79 371.83 o 5 6 1 6.58 -10.01 98.54 o 6 6 1 7917.83 7541.90 220.94 o 7 6 1 2027.66 2010.68 198.97 o -7 7 1 9.81 25.37 75.16 o -6 7 1 244.91 208.95 69.23 o -5 7 1 2943.61 2941.97 138.68 o -4 7 1 6711.88 7223.47 193.80 o -3 7 1 65.77 -10.38 42.83 o -2 7 1 16199.78 15928.97 504.65 o -1 7 1 11165.95 11242.60 391.70 o 0 7 1 6336.42 6168.96 226.52 o 1 7 1 22041.48 21191.81 833.88 o 2 7 1 2733.20 2622.55 117.39 o 3 7 1 5311.11 5411.02 154.66 o 4 7 1 5557.47 5534.94 173.57 o 5 7 1 449.63 472.73 70.22 o 6 7 1 830.38 842.88 59.16 o 7 7 1 46.32 166.03 140.88 o -6 8 1 615.34 508.07 67.97 o -5 8 1 6018.16 6357.97 210.36 o -4 8 1 7163.91 7513.62 205.77 o -3 8 1 139.33 170.27 74.66 o -2 8 1 6012.78 5855.91 206.22 o -1 8 1 387.71 334.55 84.54 o 0 8 1 42.32 72.17 80.65 o 1 8 1 924.57 815.39 99.73 o 2 8 1 1322.12 1185.14 92.54 o 3 8 1 1936.06 2046.93 106.47 o 4 8 1 6328.63 6316.81 187.12 o 5 8 1 56.70 53.67 51.61 o 6 8 1 6951.15 7375.59 313.85 o -5 9 1 1231.03 1538.95 108.40 o -4 9 1 4818.79 5146.50 161.09 o -3 9 1 2.26 69.66 50.88 o -2 9 1 9520.28 9580.80 354.17 o -1 9 1 4867.22 4491.75 182.72 o 0 9 1 4703.73 4180.49 210.87 o 1 9 1 18196.28 16960.45 897.29 o 2 9 1 926.50 923.92 102.25 o 3 9 1 6280.17 6583.51 205.51 o 4 9 1 3344.03 3651.42 138.06 o 5 9 1 18.05 -65.82 65.82 o -4 10 1 3483.03 3466.74 274.42 o -3 10 1 130.66 64.82 54.50 o -2 10 1 433.27 436.43 76.61 o -1 10 1 284.04 308.26 71.11 o 0 10 1 84.15 87.35 86.48 o 1 10 1 712.67 870.13 93.66 o 2 10 1 102.07 36.12 71.07 o 3 10 1 1910.05 1921.63 130.52 o 4 10 1 3176.80 3223.65 134.54 o -3 11 1 293.57 153.14 127.94 o -2 11 1 8566.38 7914.05 348.47 o -1 11 1 3966.72 3340.62 383.81 o 0 11 1 1517.45 1523.66 135.23 o 1 11 1 8683.80 8364.78 508.84 o 2 11 1 1145.62 1039.53 115.72 o 3 11 1 2933.21 3041.42 302.40 o -9 0 2 613.21 731.44 196.75 o -8 0 2 44.98 100.45 59.42 o -7 0 2 180.19 238.34 63.76 o -6 0 2 2950.82 2661.48 238.43 o -4 0 2 57278.24 55596.54 3254.65 o -3 0 2 37731.23 40121.44 1648.16 o -2 0 2 9928.96 11139.39 470.05 o -1 0 2 94092.92 101893.38 4136.67 o 0 0 2 13024.95 9690.29 573.78 o 1 0 2 39452.40 40079.29 2537.42 o 2 0 2 52332.84 56414.57 3574.49 o 3 0 2 7313.56 7153.01 456.50 o 4 0 2 17139.16 17321.05 790.68 o 5 0 2 6399.90 5763.54 180.53 o 6 0 2 515.46 491.05 42.69 o 7 0 2 843.61 658.20 75.50 o 8 0 2 688.20 766.62 260.72 o 9 0 2 25.38 -11.69 112.88 o -9 1 2 8076.37 6728.32 322.57 o -8 1 2 5463.01 4842.23 139.88 o -7 1 2 6478.82 6304.28 207.87 o -6 1 2 40047.79 38629.41 840.52 o -5 1 2 1883.02 1850.12 68.73 o -4 1 2 34958.32 33095.29 1043.67 o -3 1 2 10164.61 10525.00 306.45 o -2 1 2 157.81 208.85 14.89 o -1 1 2 7959.42 8656.06 191.17 o 0 1 2 252.14 381.87 42.65 o 1 1 2 7021.22 7184.39 301.05 o 2 1 2 17077.26 17157.16 426.64 o 3 1 2 5440.91 5563.99 175.10 o 4 1 2 18652.86 18067.25 599.09 o 5 1 2 20643.00 18388.17 405.99 o 6 1 2 134.76 136.65 26.43 o 7 1 2 17883.27 17073.25 388.51 o 8 1 2 5571.67 6212.63 248.94 o 9 1 2 1720.02 1039.30 134.45 o -8 2 2 147.17 10.33 44.05 o -7 2 2 14.92 18.49 28.76 o -6 2 2 7246.33 6704.90 156.89 o -5 2 2 767.98 924.54 67.85 o -4 2 2 19908.74 19298.02 621.21 o -3 2 2 42317.08 45167.69 1095.30 o -2 2 2 1593.10 1703.26 47.35 o -1 2 2 181669.53 177580.77 3807.30 o 0 2 2 8352.31 8537.65 235.02 o 1 2 2 71749.47 72073.65 1907.98 o 2 2 2 58255.23 61290.44 1620.09 o 3 2 2 4243.52 4075.79 140.16 o 4 2 2 6867.14 7190.95 206.50 o 5 2 2 5542.70 5024.25 117.73 o 6 2 2 705.92 757.39 41.61 o 7 2 2 507.12 314.87 52.27 o 8 2 2 244.28 381.78 87.86 o -8 3 2 2776.08 2320.15 154.09 o -7 3 2 5684.60 5809.23 162.80 o -6 3 2 24611.96 22630.90 483.30 o -5 3 2 796.45 870.32 42.53 o -4 3 2 17427.92 16828.42 457.73 o -3 3 2 24067.92 25272.68 677.87 o -2 3 2 2017.13 2237.83 68.41 o -1 3 2 174.25 223.40 19.93 o 0 3 2 1469.96 1358.91 54.77 o 1 3 2 171.63 273.43 23.76 o 2 3 2 6367.15 6230.68 213.43 o 3 3 2 54.10 94.01 37.72 o 4 3 2 11569.46 10645.83 355.53 o 5 3 2 17665.94 17219.14 658.25 o 6 3 2 286.24 260.33 36.12 o 7 3 2 16237.09 15243.86 406.93 o 8 3 2 5460.42 5865.65 358.22 o -8 4 2 0.42 -128.20 128.20 o -7 4 2 467.41 384.61 61.38 o -6 4 2 4525.44 4423.51 139.25 o -5 4 2 36.20 40.71 60.09 o -4 4 2 13032.72 12769.00 356.81 o -3 4 2 24576.45 27498.69 858.96 o -2 4 2 7628.03 8213.00 273.06 o -1 4 2 35089.26 36812.05 988.22 o 0 4 2 22868.85 22262.96 522.88 o 1 4 2 9987.69 10085.75 291.47 o 2 4 2 45115.78 46947.77 1961.74 o 3 4 2 1522.35 1524.13 83.63 o 4 4 2 3369.67 3629.99 132.20 o 5 4 2 1193.21 1328.67 122.65 o 6 4 2 339.80 358.70 89.00 o 7 4 2 87.56 53.45 71.83 o 8 4 2 21.22 -26.83 118.11 o -8 5 2 2820.92 2556.07 443.90 o -7 5 2 2928.27 2944.38 176.32 o -6 5 2 7125.16 6815.68 204.76 o -5 5 2 2063.36 2088.55 84.18 o -4 5 2 6581.31 6539.26 237.06 o -3 5 2 4655.75 4703.82 158.63 o -2 5 2 688.12 679.43 74.70 o -1 5 2 199.35 231.55 39.94 o 0 5 2 784.45 815.25 58.60 o 1 5 2 1847.87 1628.27 101.96 o 2 5 2 7386.35 7972.49 319.88 o 3 5 2 2.57 48.84 47.50 o 4 5 2 9710.05 9911.86 392.91 o 5 5 2 6387.52 5964.54 192.09 o 6 5 2 360.99 285.04 54.09 o 7 5 2 5470.50 5340.98 387.91 o 8 5 2 1351.52 1986.91 331.47 o -8 6 2 29.35 -40.71 220.98 o -7 6 2 107.37 181.02 124.82 o -6 6 2 1291.94 1257.07 90.01 o -5 6 2 281.38 276.83 63.90 o -4 6 2 6069.58 5874.45 159.01 o -3 6 2 4899.37 5356.80 208.23 o -2 6 2 887.92 787.88 62.67 o -1 6 2 14558.56 14386.46 470.64 o 0 6 2 10544.90 10273.34 329.19 o 1 6 2 4830.27 4779.65 185.14 o 2 6 2 17956.79 19331.07 624.05 o 3 6 2 1794.39 1634.52 101.45 o 4 6 2 8498.23 8739.77 233.34 o 5 6 2 5122.52 4974.92 217.01 o 6 6 2 75.69 103.88 52.27 o 7 6 2 7.56 60.42 132.88 o -7 7 2 490.78 567.06 153.08 o -6 7 2 2474.08 2509.38 119.37 o -5 7 2 351.75 484.26 71.17 o -4 7 2 484.38 628.75 60.21 o -3 7 2 2210.40 2215.25 86.38 o -2 7 2 594.65 567.07 92.94 o -1 7 2 517.69 583.86 74.04 o 0 7 2 258.38 174.38 73.65 o 1 7 2 4586.37 4950.44 213.29 o 2 7 2 2268.25 2337.92 138.40 o 3 7 2 7.28 -5.09 48.91 o 4 7 2 2677.19 2768.02 113.74 o 5 7 2 2509.41 2587.58 119.37 o 6 7 2 121.06 113.79 45.05 o 7 7 2 1440.95 1539.44 124.37 o -6 8 2 24.15 78.44 99.36 o -5 8 2 45.06 120.88 65.93 o -4 8 2 2382.24 2566.01 143.79 o -3 8 2 2663.39 2784.60 113.79 o -2 8 2 28.13 95.59 84.38 o -1 8 2 6359.87 5866.74 236.68 o 0 8 2 2283.92 2057.89 147.42 o 1 8 2 184.49 249.38 72.48 o 2 8 2 1968.29 2158.58 125.31 o 3 8 2 251.23 206.01 63.68 o 4 8 2 256.87 252.06 55.54 o 5 8 2 1355.98 1289.19 79.43 o 6 8 2 919.77 1316.95 166.67 o -5 9 2 58.01 52.94 73.72 o -4 9 2 171.65 192.33 71.53 o -3 9 2 1295.99 1288.15 102.02 o -2 9 2 1954.03 2251.52 131.95 o -1 9 2 82.12 210.05 68.77 o 0 9 2 1489.91 1608.38 261.01 o 1 9 2 1172.00 1308.99 123.29 o 2 9 2 16.16 33.18 114.74 o 3 9 2 1182.82 1237.72 84.23 o 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