data_2019674 _cell_angle_alpha 90.000 _cell_angle_beta 132.521 _cell_angle_gamma 90.000 _cell_length_a 19.4791 _cell_length_b 6.9971 _cell_length_c 13.2350 _exptl_crystal_F_000 916.48 _reflns_d_resolution_high 0.7701 _cod_data_source_file sk3551Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2M in C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 465.49 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 3637.97 3996.82 63.91 o 6 0 0 1225.93 1195.30 34.08 o 8 0 0 22210.37 21444.71 549.90 o 10 0 0 38832.54 38249.63 708.75 o 12 0 0 1742.61 1772.34 63.46 o 14 0 0 201.56 222.83 42.58 o 16 0 0 1360.35 1282.71 85.71 o 18 0 0 10072.25 9325.71 209.56 o 1 1 0 383.84 439.21 23.16 o 3 1 0 2484.72 2429.57 62.38 o 5 1 0 21.82 56.11 13.29 o 7 1 0 24733.50 23976.01 280.98 o 9 1 0 2544.83 2490.38 43.41 o 11 1 0 9387.73 9395.24 123.51 o 13 1 0 638.13 692.80 42.71 o 15 1 0 166.73 170.20 28.53 o 17 1 0 1706.27 1732.70 52.61 o 0 2 0 13549.96 13726.13 123.82 o 2 2 0 26356.08 25487.48 314.07 o 4 2 0 49561.06 47929.51 909.35 o 6 2 0 46004.46 43873.77 633.23 o 8 2 0 5958.95 5807.31 62.69 o 10 2 0 132.36 148.95 19.31 o 12 2 0 17870.02 18154.49 224.69 o 14 2 0 14057.97 13948.99 190.07 o 16 2 0 4918.48 4836.76 84.68 o 18 2 0 58.78 58.28 32.14 o 1 3 0 30075.44 29427.40 282.52 o 3 3 0 30111.61 30261.23 309.12 o 5 3 0 1232.89 1402.71 86.99 o 7 3 0 20361.20 19842.67 217.88 o 9 3 0 2737.17 2775.52 40.78 o 11 3 0 5990.19 6018.41 82.21 o 13 3 0 978.74 1056.09 36.80 o 15 3 0 196.24 218.05 28.22 o 17 3 0 1994.61 1862.59 64.14 o 0 4 0 76740.23 71545.81 1444.69 o 2 4 0 10561.80 10124.43 88.82 o 4 4 0 2648.13 2811.21 33.58 o 6 4 0 2388.19 2458.16 36.10 o 8 4 0 18662.00 18606.64 254.41 o 10 4 0 26325.41 26309.60 337.13 o 12 4 0 1207.25 1240.58 56.86 o 14 4 0 301.44 285.99 40.11 o 16 4 0 1481.05 1380.84 59.71 o 1 5 0 3833.89 3848.10 45.55 o 3 5 0 7443.81 7561.01 62.77 o 5 5 0 373.34 399.08 18.49 o 7 5 0 6800.14 6762.20 69.60 o 9 5 0 679.14 805.23 23.81 o 11 5 0 4351.00 4476.31 81.60 o 13 5 0 117.61 111.21 41.97 o 15 5 0 504.65 501.54 47.36 o 0 6 0 7584.38 7325.44 117.90 o 2 6 0 9974.73 9738.16 98.66 o 4 6 0 35294.23 34604.95 373.22 o 6 6 0 16647.67 16622.60 192.51 o 8 6 0 939.91 914.77 24.08 o 10 6 0 143.81 151.88 23.20 o 12 6 0 4889.66 4882.61 89.30 o 14 6 0 8390.84 8015.24 404.19 o 1 7 0 1136.30 1101.51 27.56 o 3 7 0 2323.19 2346.42 30.53 o 5 7 0 26.41 67.13 12.13 o 7 7 0 3553.05 3423.51 47.29 o 9 7 0 338.36 400.61 22.83 o 11 7 0 2071.72 1957.05 46.53 o 0 8 0 24739.38 23776.57 656.21 o 2 8 0 4756.08 4817.65 61.12 o 4 8 0 216.77 238.65 20.33 o 6 8 0 508.07 547.57 27.90 o 8 8 0 7035.88 6894.73 134.84 o 1 9 0 2216.73 2100.13 61.42 o -18 0 1 57.31 16.02 35.60 o -16 0 1 849.68 900.68 54.01 o -14 0 1 9929.76 10343.02 291.26 o -12 0 1 36733.62 37116.30 745.53 o -10 0 1 2564.84 2563.66 62.30 o -8 0 1 777.23 709.42 54.28 o -6 0 1 2091.19 2028.81 49.02 o -4 0 1 133088.70 135748.70 3494.75 o 2 0 1 553.17 498.75 14.86 o 4 0 1 3519.84 3198.88 50.97 o 6 0 1 114863.73 113316.02 3315.63 o 8 0 1 15714.84 15315.42 250.48 o 10 0 1 461.53 547.57 33.18 o 12 0 1 2497.24 2542.38 83.45 o 14 0 1 13061.25 13186.35 409.60 o 16 0 1 14133.26 13457.36 313.37 o -19 1 1 1093.91 1132.90 53.98 o -17 1 1 208.24 281.20 32.58 o -15 1 1 3874.87 3866.91 77.79 o -13 1 1 1897.17 1997.32 41.96 o -11 1 1 13581.54 13950.95 157.93 o -9 1 1 5646.91 5551.36 62.87 o -7 1 1 4508.81 4484.95 72.36 o -5 1 1 19837.91 19505.89 197.44 o -3 1 1 353.28 397.72 22.92 o -1 1 1 47037.20 46779.08 536.09 o 1 1 1 1.05 41.12 13.21 o 3 1 1 3832.59 3728.81 36.41 o 5 1 1 11094.49 10652.58 125.80 o 7 1 1 2838.93 2670.29 46.62 o 9 1 1 5458.45 5502.33 65.67 o 11 1 1 132.67 225.35 53.64 o 13 1 1 1588.56 1605.71 45.56 o 15 1 1 1009.80 1002.25 42.23 o 17 1 1 3159.13 3100.60 71.96 o -18 2 1 5070.67 4847.56 107.67 o -16 2 1 10204.78 10145.50 151.38 o -14 2 1 3219.21 3324.64 63.44 o -12 2 1 729.19 860.77 71.01 o -10 2 1 25950.68 26068.56 329.04 o -8 2 1 53468.93 51995.19 718.99 o -6 2 1 53341.57 52028.83 697.11 o -4 2 1 104.43 174.69 20.62 o -2 2 1 773.44 794.05 11.07 o 0 2 1 88831.05 89845.86 1133.49 o 2 2 1 66432.12 63500.80 1609.19 o 4 2 1 22316.20 21327.64 358.03 o 6 2 1 47.07 87.36 10.62 o 8 2 1 9687.43 9602.54 109.52 o 10 2 1 19430.98 19627.91 236.88 o 12 2 1 10421.03 10453.47 133.27 o 14 2 1 1459.29 1456.25 43.51 o 16 2 1 0.02 16.30 25.44 o -17 3 1 639.56 697.65 51.61 o -15 3 1 3003.90 2965.70 59.74 o -13 3 1 722.65 805.79 49.34 o -11 3 1 6558.51 6669.42 81.71 o -9 3 1 2143.51 2075.88 57.18 o -7 3 1 4130.65 4304.91 46.01 o -5 3 1 13090.49 12182.34 119.99 o -3 3 1 12.57 32.95 6.81 o -1 3 1 26436.22 26590.49 241.92 o 1 3 1 6021.27 6451.86 70.48 o 3 3 1 1241.23 1024.41 16.47 o 5 3 1 23628.69 23220.66 260.09 o 7 3 1 5176.66 5073.11 71.62 o 9 3 1 10840.09 10819.19 130.38 o 11 3 1 2520.85 2655.48 55.55 o 13 3 1 4483.14 4557.39 89.59 o 15 3 1 791.19 853.91 58.84 o -16 4 1 637.15 666.74 42.96 o -14 4 1 7780.04 7774.06 123.48 o -12 4 1 32649.37 32605.71 472.30 o -10 4 1 2387.28 2395.48 40.43 o -8 4 1 1.02 10.81 12.05 o -6 4 1 589.81 459.02 14.72 o -4 4 1 45560.75 43315.94 456.42 o -2 4 1 48286.63 45298.02 472.30 o 0 4 1 420.91 355.61 16.09 o 2 4 1 2251.74 2172.58 20.64 o 4 4 1 15485.58 15861.26 152.37 o 6 4 1 43006.39 42119.43 669.00 o 8 4 1 10377.69 10252.35 125.43 o 10 4 1 1600.26 1503.25 50.57 o 12 4 1 1680.34 1694.91 50.80 o 14 4 1 5044.75 4951.66 106.26 o -15 5 1 2285.82 2255.94 106.35 o -13 5 1 1075.44 1037.11 47.58 o -11 5 1 4138.96 4336.01 85.42 o -9 5 1 643.54 701.52 40.65 o -7 5 1 3779.46 3534.01 36.71 o -5 5 1 10317.39 10316.88 93.06 o -3 5 1 6.71 34.62 11.68 o -1 5 1 20854.90 20074.91 161.00 o 1 5 1 2011.26 1979.77 26.02 o 3 5 1 776.07 752.50 16.81 o 5 5 1 4514.84 4553.98 42.54 o 7 5 1 1245.45 1264.25 25.67 o 9 5 1 2361.31 2437.04 46.81 o 11 5 1 542.85 566.14 45.11 o 13 5 1 2218.75 2266.21 101.05 o -14 6 1 612.28 748.06 44.81 o -12 6 1 258.75 322.73 27.91 o -10 6 1 7678.13 7696.07 98.28 o -8 6 1 22087.37 21940.60 221.03 o -6 6 1 20241.87 19834.07 233.99 o -4 6 1 561.47 520.44 17.37 o -2 6 1 823.95 827.57 20.05 o 0 6 1 21455.10 20810.87 256.63 o 2 6 1 24184.73 23786.04 237.39 o 4 6 1 7628.75 7556.82 90.82 o 6 6 1 1901.42 1818.59 30.72 o 8 6 1 2136.26 2085.67 45.71 o 10 6 1 15694.71 15558.17 319.55 o 12 6 1 6595.93 6462.81 119.25 o -11 7 1 2840.53 2765.35 64.34 o -9 7 1 751.69 809.60 23.51 o -7 7 1 1801.64 1677.81 29.19 o -5 7 1 4526.08 4577.85 47.08 o -3 7 1 17.70 60.25 21.51 o -1 7 1 8802.98 8263.79 200.93 o 1 7 1 626.73 624.79 33.24 o 3 7 1 721.85 796.31 19.62 o 5 7 1 2093.12 2114.70 32.58 o 7 7 1 464.25 510.62 20.15 o 9 7 1 937.87 1002.85 45.37 o -8 8 1 25.59 51.14 15.78 o -6 8 1 594.96 628.25 20.98 o -4 8 1 14262.10 14284.99 150.37 o -2 8 1 15216.01 15079.36 224.90 o 0 8 1 415.39 370.98 50.99 o 2 8 1 198.88 199.63 27.32 o 4 8 1 4255.40 4216.63 55.03 o 6 8 1 14299.99 13688.05 211.38 o -3 9 1 7.28 120.49 72.35 o -1 9 1 2748.99 2777.22 104.49 o 1 9 1 297.27 257.16 29.85 o -20 0 2 3.12 8.33 36.86 o -18 0 2 1566.65 1633.44 85.15 o -16 0 2 27880.77 27015.12 766.58 o -14 0 2 16682.86 17312.95 301.75 o -12 0 2 1134.13 1182.67 41.65 o -10 0 2 779.72 656.02 32.93 o -8 0 2 71705.48 74674.47 1590.99 o -6 0 2 216682.69 216244.47 6836.87 o -4 0 2 20864.12 20888.95 320.28 o -2 0 2 3125.19 3164.89 119.54 o 0 0 2 414.45 519.98 40.90 o 2 0 2 22570.41 21202.11 297.60 o 4 0 2 61726.35 59028.48 1688.79 o 6 0 2 3689.22 3569.04 56.85 o 8 0 2 572.93 630.73 34.58 o 10 0 2 8058.80 8208.09 329.16 o 12 0 2 25107.19 25118.66 627.94 o 14 0 2 11857.85 11014.63 218.52 o 16 0 2 0.30 24.84 46.45 o -19 1 2 769.10 831.12 43.33 o -17 1 2 1538.96 1623.17 46.51 o -15 1 2 1118.11 1198.49 40.89 o -13 1 2 11085.17 11514.70 143.01 o -11 1 2 49.36 58.74 14.64 o -9 1 2 1739.78 1721.21 25.86 o -7 1 2 21571.66 22246.74 246.16 o -5 1 2 1192.90 1261.67 19.72 o -3 1 2 3333.68 3168.70 40.89 o -1 1 2 6725.62 6754.77 56.86 o 1 1 2 12911.79 12160.30 140.38 o 3 1 2 1.55 40.85 8.27 o 5 1 2 33142.86 32718.56 391.34 o 7 1 2 6.13 16.24 14.28 o 9 1 2 1469.10 1526.18 47.62 o 11 1 2 2834.46 2790.32 53.12 o 13 1 2 1572.07 1573.76 47.04 o 15 1 2 3303.70 3251.04 72.87 o -20 2 2 7110.77 6972.46 133.34 o -18 2 2 4043.46 3980.80 87.42 o -16 2 2 39.83 36.84 24.45 o -14 2 2 1909.26 1891.55 45.31 o -12 2 2 17844.80 18574.10 219.22 o -10 2 2 34092.04 34356.76 435.84 o -8 2 2 15077.73 14935.26 154.43 o -6 2 2 6603.20 6750.44 69.77 o -4 2 2 34710.27 33555.86 386.26 o -2 2 2 91504.48 92370.46 1088.09 o 0 2 2 34600.08 34681.14 659.11 o 2 2 2 14066.93 14112.77 137.06 o 4 2 2 1294.64 1509.34 28.39 o 6 2 2 43326.63 41633.62 549.71 o 8 2 2 28259.71 27823.79 362.89 o 10 2 2 1553.50 1560.52 69.15 o 12 2 2 2.36 9.40 26.72 o 14 2 2 1540.78 1664.63 76.70 o 16 2 2 8121.57 7598.96 127.17 o -19 3 2 861.10 793.36 54.73 o -17 3 2 3379.53 3183.80 66.59 o -15 3 2 2954.53 2965.34 63.02 o -13 3 2 19947.02 20141.54 273.95 o -11 3 2 4517.21 4633.17 63.14 o -9 3 2 13963.68 14094.01 155.70 o -7 3 2 6514.25 6354.13 65.29 o -5 3 2 11551.90 11100.04 94.77 o -3 3 2 15059.20 15450.68 116.84 o -1 3 2 911.70 845.48 29.43 o 1 3 2 15730.02 15794.66 181.56 o 3 3 2 1771.89 1773.85 26.08 o 5 3 2 16019.74 16110.86 178.46 o 7 3 2 507.80 545.22 24.22 o 9 3 2 380.30 519.82 59.90 o 11 3 2 6939.16 6915.95 98.43 o 13 3 2 442.45 595.49 32.73 o 15 3 2 5670.81 5438.91 104.75 o -18 4 2 2131.76 2054.39 64.17 o -16 4 2 12789.03 12532.46 176.12 o -14 4 2 10895.19 11130.68 171.78 o -12 4 2 2235.21 2370.00 44.59 o -10 4 2 288.13 309.66 20.76 o -8 4 2 7565.18 7516.88 90.06 o -6 4 2 60719.52 57851.92 737.18 o -4 4 2 9368.13 8803.14 73.58 o -2 4 2 302.51 325.38 12.64 o 0 4 2 11008.50 10837.44 115.61 o 2 4 2 29285.75 28687.74 273.08 o 4 4 2 34839.77 33910.12 436.55 o 6 4 2 348.89 327.29 20.68 o 8 4 2 275.05 299.19 21.66 o 10 4 2 9990.36 10077.16 208.23 o 12 4 2 12890.23 12556.94 274.99 o 14 4 2 3555.35 3442.03 70.97 o -17 5 2 1295.20 1334.87 67.07 o -15 5 2 348.60 358.73 38.35 o -13 5 2 3718.64 3860.68 82.94 o -11 5 2 792.68 865.43 30.90 o -9 5 2 3365.20 3570.06 47.33 o -7 5 2 5160.47 4880.04 58.35 o -5 5 2 5719.51 5603.47 54.34 o -3 5 2 7013.39 7021.29 59.49 o -1 5 2 411.53 409.05 15.95 o 1 5 2 4370.11 4377.95 37.43 o 3 5 2 227.30 292.60 12.58 o 5 5 2 8688.92 8561.29 87.18 o 7 5 2 72.74 89.98 18.83 o 9 5 2 1822.83 1961.57 44.41 o 11 5 2 2134.51 2125.39 80.15 o 13 5 2 1207.47 1321.86 68.05 o -14 6 2 410.63 432.44 32.84 o -12 6 2 19958.75 19791.31 272.46 o -10 6 2 19735.04 19528.39 259.71 o -8 6 2 2320.74 2539.55 49.27 o -6 6 2 649.38 760.76 35.60 o -4 6 2 10363.57 10286.25 106.33 o -2 6 2 32899.12 31700.77 408.41 o 0 6 2 14551.96 14521.55 148.57 o 2 6 2 906.28 905.22 21.99 o 4 6 2 3.38 8.49 10.97 o 6 6 2 11231.33 11109.15 111.61 o 8 6 2 15099.82 14898.40 191.97 o 10 6 2 4302.26 4288.04 93.98 o -13 7 2 2300.47 2244.77 61.24 o -11 7 2 54.69 71.19 19.53 o -9 7 2 1064.34 1098.65 26.07 o -7 7 2 2319.50 2349.35 38.04 o -5 7 2 2167.91 2166.79 29.66 o -3 7 2 2728.21 2657.67 54.43 o -1 7 2 396.21 406.31 57.07 o 1 7 2 2369.63 2346.62 39.48 o 3 7 2 24.22 55.69 12.40 o 5 7 2 4778.08 4726.40 62.74 o 7 7 2 61.06 57.11 15.89 o 9 7 2 1545.41 1489.01 50.20 o -10 8 2 115.32 115.82 24.60 o -8 8 2 5075.63 5071.29 79.99 o -6 8 2 19712.65 19487.34 221.54 o -4 8 2 2983.90 2983.72 52.81 o -2 8 2 23.68 39.39 28.28 o 0 8 2 2299.58 2364.95 60.99 o 2 8 2 8755.21 8642.37 87.34 o 4 8 2 10900.08 10705.16 117.66 o 6 8 2 448.56 457.88 51.85 o -3 9 2 1860.32 1771.80 66.17 o -1 9 2 391.07 405.66 57.76 o -20 0 3 4830.74 4678.29 147.59 o -18 0 3 14988.71 15436.57 324.25 o -16 0 3 1945.41 1918.51 63.14 o -14 0 3 88.89 86.60 34.43 o -12 0 3 4609.10 4629.50 95.25 o -10 0 3 59970.37 57850.47 1149.86 o -8 0 3 124349.76 132435.73 3458.77 o -6 0 3 6129.38 6418.04 104.81 o -4 0 3 1258.42 1170.44 13.50 o -2 0 3 105535.31 108568.02 2054.94 o 0 0 3 71782.13 73491.73 2718.81 o 2 0 3 10372.78 9949.44 258.03 o 4 0 3 2465.81 2499.76 46.92 o 6 0 3 10468.65 9991.62 191.27 o 8 0 3 25665.11 24923.59 433.42 o 10 0 3 29445.11 28231.62 1010.18 o 12 0 3 917.79 973.37 168.11 o 14 0 3 9.46 19.45 38.25 o -21 1 3 1257.20 1154.25 51.85 o -19 1 3 333.03 348.68 36.12 o -17 1 3 8084.28 8107.46 144.08 o -15 1 3 2225.44 2235.98 54.83 o -13 1 3 3223.45 3366.24 54.25 o -11 1 3 4685.78 4778.50 57.46 o -9 1 3 66.48 83.13 13.88 o -7 1 3 6342.03 6026.56 62.25 o -5 1 3 541.23 557.24 11.64 o -3 1 3 265.27 280.89 13.38 o -1 1 3 24646.29 24947.75 312.97 o 1 1 3 10788.78 10506.37 92.72 o 3 1 3 13487.87 13117.31 180.05 o 5 1 3 3762.45 3654.34 41.02 o 7 1 3 4067.16 3996.58 54.47 o 9 1 3 574.20 598.09 40.65 o 11 1 3 7200.88 7249.77 110.69 o 13 1 3 427.60 407.39 33.39 o 15 1 3 1918.09 1862.16 55.72 o -20 2 3 627.01 606.63 41.93 o -18 2 3 29.99 17.64 25.87 o -16 2 3 11047.91 11251.57 155.14 o -14 2 3 30380.71 30991.59 408.27 o -12 2 3 11105.50 11396.58 133.34 o -10 2 3 343.37 353.71 19.62 o -8 2 3 284.80 313.39 12.62 o -6 2 3 57690.85 55621.20 743.48 o -4 2 3 42801.16 41759.85 616.67 o -2 2 3 20711.44 20181.51 177.91 o 0 2 3 1672.17 1949.22 28.60 o 2 2 3 13675.04 13022.02 122.62 o 4 2 3 64877.04 63011.68 921.06 o 6 2 3 11615.03 11521.02 127.53 o 8 2 3 1651.32 1713.42 36.81 o 10 2 3 1.05 15.09 17.73 o 12 2 3 10514.15 10300.38 159.57 o 14 2 3 10549.73 10026.05 158.62 o -19 3 3 456.86 508.61 41.74 o -17 3 3 4659.81 4747.41 80.08 o -15 3 3 1247.61 1288.33 37.81 o -13 3 3 903.60 941.93 33.13 o -11 3 3 7176.82 7262.72 86.42 o -9 3 3 183.86 355.85 53.02 o -7 3 3 35337.74 34642.34 424.60 o -5 3 3 794.65 927.67 19.81 o -3 3 3 15216.69 15345.79 126.84 o -1 3 3 6654.60 6729.03 59.82 o 1 3 3 15093.72 15224.41 201.50 o 3 3 3 5809.01 5799.12 82.69 o 5 3 3 6626.34 6492.27 121.72 o 7 3 3 6558.72 6555.76 118.59 o 9 3 3 531.98 528.68 28.84 o 11 3 3 7896.71 7819.68 113.89 o 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