data_2019527 _cell_angle_alpha 90.000 _cell_angle_beta 116.011 _cell_angle_gamma 90.000 _cell_length_a 12.2769 _cell_length_b 12.4664 _cell_length_c 16.5885 _exptl_crystal_F_000 1192.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file bg3177Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 1 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.18 _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 2 0 0 37560.83 38863.63 988.03 o 3 0 0 535.10 514.02 56.31 o 4 0 0 1515.44 1517.67 87.86 o 5 0 0 11289.23 10987.95 287.64 o 6 0 0 1926.69 1883.65 115.16 o 7 0 0 16445.26 16160.30 430.68 o 8 0 0 1991.20 1827.84 138.76 o 9 0 0 10796.73 10588.88 479.00 o 10 0 0 772.85 771.69 147.39 o 11 0 0 17.53 109.09 76.02 o 12 0 0 651.16 622.04 119.82 o 13 0 0 175.37 104.18 125.41 o 14 0 0 1812.16 1786.07 200.08 o 1 1 0 3913.34 3710.36 52.06 o 2 1 0 24335.68 23905.59 538.38 o 3 1 0 5744.21 5704.91 85.87 o 4 1 0 3878.55 3877.66 83.23 o 5 1 0 20220.59 20955.55 277.53 o 6 1 0 86.75 72.22 34.14 o 7 1 0 121.19 109.10 63.94 o 8 1 0 0.30 20.49 39.49 o 9 1 0 1764.98 1775.07 103.77 o 10 1 0 4899.04 4611.66 167.10 o 11 1 0 60.61 23.18 72.07 o 12 1 0 1764.31 1642.07 119.94 o 13 1 0 145.31 123.13 68.54 o 14 1 0 130.32 76.10 72.01 o 0 2 0 15.79 14.15 26.55 o 1 2 0 746.39 805.52 24.60 o 2 2 0 18068.62 18932.63 226.91 o 3 2 0 10403.74 11014.59 138.27 o 4 2 0 111.49 145.13 40.74 o 5 2 0 150.00 152.96 22.08 o 6 2 0 3324.70 3329.90 70.78 o 7 2 0 1230.07 917.19 163.09 o 8 2 0 771.90 714.73 70.84 o 9 2 0 9.96 14.81 44.97 o 10 2 0 78.76 90.48 53.08 o 11 2 0 754.57 753.34 88.68 o 12 2 0 39.45 16.36 62.28 o 13 2 0 311.46 354.30 80.39 o 14 2 0 20.86 32.34 72.71 o 1 3 0 28523.88 29241.45 339.05 o 2 3 0 180.96 126.83 20.72 o 3 3 0 8052.64 7994.80 112.97 o 4 3 0 17413.69 16810.63 206.45 o 5 3 0 3032.23 3042.08 68.18 o 6 3 0 5139.43 4916.95 92.46 o 7 3 0 1.02 6.16 34.55 o 8 3 0 6.94 -32.69 36.60 o 9 3 0 2274.45 2125.24 212.31 o 10 3 0 1619.04 1789.75 130.44 o 11 3 0 1739.70 1779.10 119.80 o 12 3 0 189.46 229.12 88.41 o 13 3 0 485.74 520.33 110.31 o 14 3 0 367.41 354.25 111.85 o 0 4 0 33186.23 33652.84 510.11 o 1 4 0 6755.45 6522.85 105.99 o 2 4 0 9372.54 9308.44 136.91 o 3 4 0 611.25 649.96 41.23 o 4 4 0 140.39 176.83 26.44 o 5 4 0 2180.28 2081.15 61.80 o 6 4 0 10482.15 10256.01 157.36 o 7 4 0 2812.34 2971.32 114.67 o 8 4 0 3232.89 3170.82 139.78 o 9 4 0 8620.11 8441.01 249.55 o 10 4 0 16.27 41.00 51.79 o 11 4 0 38.25 68.81 61.96 o 12 4 0 37.69 -54.82 77.50 o 13 4 0 707.45 525.87 304.49 o 1 5 0 9789.71 9710.63 152.62 o 2 5 0 6391.51 6372.84 110.12 o 3 5 0 13963.36 14064.57 199.85 o 4 5 0 16876.98 16864.81 218.66 o 5 5 0 2447.28 2552.60 71.35 o 6 5 0 2040.48 2165.49 70.49 o 7 5 0 322.34 378.36 48.91 o 8 5 0 1283.68 1341.07 92.71 o 9 5 0 415.61 486.25 70.91 o 10 5 0 2211.92 2120.68 157.50 o 11 5 0 3719.75 3530.93 205.11 o 12 5 0 573.12 676.80 119.35 o 13 5 0 611.11 707.62 132.82 o 0 6 0 33.60 31.79 29.36 o 1 6 0 4714.35 5178.59 120.88 o 2 6 0 3370.06 3523.72 82.04 o 3 6 0 4520.03 4630.19 98.69 o 4 6 0 37.33 32.94 21.87 o 5 6 0 810.16 887.53 49.29 o 6 6 0 1037.68 1027.96 71.10 o 7 6 0 347.37 311.35 49.54 o 8 6 0 14.02 22.07 57.69 o 9 6 0 337.17 208.08 120.45 o 10 6 0 404.02 442.97 92.52 o 11 6 0 601.70 505.33 103.50 o 12 6 0 18.64 -17.31 79.83 o 13 6 0 104.00 148.74 97.56 o 1 7 0 2603.29 2667.65 90.90 o 2 7 0 3762.75 3590.92 82.26 o 3 7 0 3213.74 3141.49 106.70 o 4 7 0 2149.67 2176.36 74.32 o 5 7 0 4922.01 4863.03 125.59 o 6 7 0 189.42 202.81 51.84 o 7 7 0 1458.07 1580.93 113.30 o 8 7 0 1821.70 1773.74 134.46 o 9 7 0 1659.72 1765.76 141.49 o 10 7 0 649.13 670.89 139.80 o 11 7 0 45.90 23.25 73.06 o 12 7 0 253.96 241.90 91.59 o 0 8 0 10617.70 10068.92 224.68 o 1 8 0 12042.79 11861.20 225.85 o 2 8 0 1242.06 1239.11 55.06 o 3 8 0 9804.37 9708.77 203.44 o 4 8 0 2175.24 2105.27 118.84 o 5 8 0 788.18 883.26 88.21 o 6 8 0 4553.34 4560.95 133.70 o 7 8 0 6561.21 6751.63 194.16 o 8 8 0 3232.94 3757.66 188.61 o 9 8 0 370.81 375.06 96.57 o 10 8 0 672.53 788.50 123.48 o 11 8 0 278.49 252.60 94.57 o 12 8 0 393.80 207.17 151.48 o 1 9 0 1.01 7.12 34.67 o 2 9 0 5736.22 5717.63 141.27 o 3 9 0 4307.83 4181.97 131.59 o 4 9 0 1965.88 2099.84 102.49 o 5 9 0 2100.30 2053.88 152.81 o 6 9 0 1545.33 1775.18 105.16 o 7 9 0 13.39 -19.66 50.10 o 8 9 0 166.10 276.14 84.72 o 9 9 0 739.18 792.82 120.92 o 10 9 0 435.80 580.70 116.27 o 11 9 0 1005.37 777.92 134.96 o 0 10 0 24.80 -66.76 66.76 o 1 10 0 509.44 584.31 76.08 o 2 10 0 22.05 -35.05 36.48 o 3 10 0 847.77 804.49 68.19 o 4 10 0 81.77 61.85 47.26 o 5 10 0 162.78 71.51 68.78 o 6 10 0 16.61 -41.81 41.81 o 7 10 0 198.69 182.18 67.13 o 8 10 0 610.01 684.08 112.19 o 9 10 0 103.65 93.21 124.78 o 10 10 0 613.51 519.71 117.64 o 11 10 0 13.10 -81.56 86.47 o 1 11 0 1197.58 1404.91 102.89 o 2 11 0 1.90 23.98 49.37 o 3 11 0 2117.45 1980.83 118.09 o 4 11 0 646.91 730.13 73.71 o 5 11 0 2.21 -4.62 43.45 o 6 11 0 6.95 -5.61 41.04 o 7 11 0 3.17 15.86 52.90 o 8 11 0 109.61 78.80 70.93 o 9 11 0 19.95 5.09 76.11 o 10 11 0 252.49 95.63 110.29 o 0 12 0 1209.12 1202.32 146.20 o 1 12 0 1629.01 1807.10 117.35 o 2 12 0 1435.32 1563.58 112.52 o 3 12 0 2.59 -30.20 54.60 o 4 12 0 125.46 179.51 66.75 o 5 12 0 365.17 324.10 115.24 o 6 12 0 1741.18 2126.01 123.84 o 7 12 0 804.59 847.74 98.57 o 8 12 0 672.74 696.24 121.42 o 9 12 0 513.84 297.96 140.78 o 1 13 0 1195.03 1132.59 107.94 o 2 13 0 519.92 488.49 107.02 o 3 13 0 2310.52 2549.33 149.52 o 4 13 0 1974.68 2151.76 137.10 o 5 13 0 342.03 267.93 77.16 o 6 13 0 648.83 614.13 107.77 o 7 13 0 42.03 -10.86 70.39 o 8 13 0 753.52 1061.43 272.29 o 0 14 0 180.17 79.54 97.09 o 1 14 0 754.37 703.65 98.97 o 2 14 0 202.98 64.57 53.80 o 3 14 0 16.37 9.17 68.34 o 4 14 0 41.84 56.96 70.41 o 5 14 0 0.06 -77.67 77.67 o 6 14 0 244.75 76.79 92.80 o 7 14 0 0.77 -82.02 100.75 o 1 15 0 0.29 -72.68 72.68 o 2 15 0 341.70 214.35 135.80 o 3 15 0 210.91 155.12 114.31 o 4 15 0 77.36 111.95 79.00 o 5 15 0 270.81 310.62 130.60 o 0 16 0 1617.36 1539.79 358.70 o 1 16 0 437.72 390.01 97.98 o -14 1 1 682.40 818.06 136.92 o -13 1 1 175.57 175.82 70.00 o -12 1 1 1169.98 1178.71 106.76 o -11 1 1 69.96 88.74 53.92 o -10 1 1 109.66 162.95 52.80 o -9 1 1 2869.02 2874.37 124.66 o -8 1 1 3425.07 3409.03 123.31 o -7 1 1 4409.94 4471.49 138.83 o -6 1 1 13626.25 14276.73 183.28 o -5 1 1 3320.42 3268.44 61.48 o -4 1 1 169.19 156.67 21.86 o -3 1 1 2653.60 2780.23 91.02 o -2 1 1 479.27 487.78 41.38 o -1 1 1 8193.67 8593.85 149.22 o 0 1 1 20104.94 18740.31 475.67 o 1 1 1 159.04 131.12 11.00 o 2 1 1 29061.79 30570.52 320.09 o 3 1 1 11954.08 11869.67 428.74 o 4 1 1 65.64 45.99 20.31 o 5 1 1 6748.62 5679.99 636.81 o 6 1 1 2340.16 2249.21 91.32 o 7 1 1 3241.93 3115.33 173.20 o 8 1 1 1364.13 1305.50 87.69 o 9 1 1 8902.08 9002.42 261.07 o 10 1 1 194.18 179.47 58.54 o 11 1 1 30.82 31.74 71.88 o 12 1 1 375.94 377.91 77.31 o 13 1 1 216.82 130.91 72.91 o -14 2 1 92.49 160.76 94.08 o -13 2 1 356.50 387.03 79.30 o -12 2 1 909.14 895.81 97.03 o -11 2 1 2271.39 2334.20 128.92 o -10 2 1 8807.03 8855.34 229.66 o -9 2 1 2364.38 2429.90 156.64 o -8 2 1 918.55 987.32 76.21 o -7 2 1 679.37 857.28 48.28 o -6 2 1 2464.66 2601.97 63.96 o -5 2 1 24649.02 25256.10 314.20 o -4 2 1 8805.26 8211.35 114.46 o -3 2 1 7509.95 6798.00 95.60 o -2 2 1 4718.01 4558.38 72.97 o -1 2 1 16769.22 17849.27 215.80 o 0 2 1 4626.51 4900.56 72.27 o 1 2 1 22.39 -5.68 11.75 o 2 2 1 68.38 41.91 16.62 o 3 2 1 1832.14 1725.34 69.51 o 4 2 1 27069.21 26688.76 299.89 o 5 2 1 13395.63 13569.59 175.58 o 6 2 1 3298.55 3396.44 111.39 o 7 2 1 471.19 538.95 74.69 o 8 2 1 19.56 19.66 46.58 o 9 2 1 2858.20 2756.01 236.19 o 10 2 1 3221.06 2908.37 138.17 o 11 2 1 2434.63 2269.62 146.90 o 12 2 1 1215.37 1124.32 109.00 o 13 2 1 587.01 549.40 97.54 o -14 3 1 551.93 562.86 119.17 o -13 3 1 854.49 861.33 127.23 o -12 3 1 199.88 203.48 66.17 o -11 3 1 16.05 -29.49 51.43 o -10 3 1 29.33 39.17 49.96 o -9 3 1 1906.17 1823.52 123.04 o -8 3 1 1790.39 1704.43 155.28 o -7 3 1 4757.62 4729.23 146.27 o -6 3 1 4225.37 4005.87 82.05 o -5 3 1 8530.28 8579.02 128.43 o -4 3 1 11.14 11.77 17.54 o -3 3 1 6.26 37.73 17.24 o -2 3 1 9154.31 9396.42 131.24 o -1 3 1 642.33 614.32 71.97 o 0 3 1 59622.91 61785.66 684.20 o 1 3 1 464.01 512.96 26.77 o 2 3 1 9369.14 9648.33 127.98 o 3 3 1 144.60 161.04 22.69 o 4 3 1 5368.66 5684.86 95.89 o 6 3 1 712.57 716.76 79.68 o 7 3 1 5061.88 5136.05 163.48 o 8 3 1 1133.47 1145.43 85.93 o 9 3 1 6618.97 6619.97 195.05 o 10 3 1 125.83 68.99 53.64 o 11 3 1 944.20 807.74 160.72 o 12 3 1 189.56 155.46 69.89 o 13 3 1 152.71 36.01 73.01 o -14 4 1 29.91 194.65 113.40 o -13 4 1 102.91 144.35 119.83 o -12 4 1 559.54 574.62 173.94 o -11 4 1 11.75 138.80 73.71 o -10 4 1 313.51 197.52 59.45 o -9 4 1 1007.46 1264.50 92.56 o -8 4 1 1247.29 1351.12 96.69 o -7 4 1 2216.23 2169.36 79.53 o -6 4 1 561.24 481.48 67.23 o -5 4 1 1627.48 1611.25 54.92 o -4 4 1 101.58 99.07 21.80 o -3 4 1 276.27 247.77 24.92 o -2 4 1 1899.91 1888.61 48.94 o -1 4 1 694.19 650.77 33.14 o 0 4 1 3433.25 3534.91 71.17 o 1 4 1 13628.31 14382.29 176.37 o 2 4 1 1882.79 1974.68 52.42 o 3 4 1 2366.62 2527.39 61.80 o 4 4 1 2303.42 2466.14 64.02 o 5 4 1 804.48 896.15 56.86 o 6 4 1 550.46 761.30 78.15 o 7 4 1 5.79 -15.42 34.96 o 8 4 1 487.15 550.58 75.14 o 9 4 1 31.69 82.16 58.80 o 10 4 1 28.91 41.72 52.13 o 11 4 1 45.40 48.80 79.40 o 12 4 1 0.72 35.54 78.82 o 13 4 1 1.62 68.13 80.96 o -13 5 1 76.29 82.92 82.19 o -12 5 1 316.73 355.61 98.17 o -11 5 1 24.57 117.88 69.72 o -10 5 1 131.44 112.40 73.80 o -9 5 1 1424.15 1362.84 118.51 o -8 5 1 1826.76 1707.89 106.95 o -7 5 1 983.44 976.11 55.63 o -6 5 1 2993.07 3016.89 83.83 o -5 5 1 1332.03 1420.40 53.70 o -4 5 1 213.90 206.10 28.15 o -3 5 1 146.42 170.56 24.52 o -2 5 1 3287.18 3454.95 68.14 o -1 5 1 7106.33 6806.50 122.28 o 0 5 1 9181.19 8364.72 121.00 o 1 5 1 7017.37 6544.91 103.98 o 2 5 1 215.58 230.50 27.15 o 3 5 1 750.47 798.48 41.08 o 4 5 1 567.83 660.36 40.73 o 5 5 1 8.88 30.24 27.49 o 6 5 1 3325.29 3301.97 87.12 o 7 5 1 257.95 213.32 56.05 o 8 5 1 3948.87 3843.65 145.52 o 9 5 1 1206.33 1265.18 97.85 o 10 5 1 378.12 587.90 102.07 o 11 5 1 198.39 126.01 75.41 o 12 5 1 1.82 -5.94 78.06 o 13 5 1 564.16 534.66 118.95 o -13 6 1 651.48 573.87 119.09 o -12 6 1 1143.45 1228.16 148.54 o -11 6 1 4356.17 4138.78 254.28 o -10 6 1 1570.67 1730.05 150.68 o -9 6 1 2911.29 2993.09 345.63 o -8 6 1 42.94 45.99 38.51 o -7 6 1 800.15 729.07 62.99 o -6 6 1 4156.17 4300.40 144.29 o -5 6 1 5074.62 5232.96 107.09 o -4 6 1 20826.82 20356.04 258.64 o -3 6 1 7116.75 7164.78 130.85 o -2 6 1 18970.37 19210.31 274.82 o -1 6 1 6449.47 6328.41 112.96 o 0 6 1 2323.78 2336.77 80.67 o 1 6 1 5395.16 5521.47 98.81 o 2 6 1 281.55 267.83 42.51 o 3 6 1 11967.06 11459.33 167.92 o 4 6 1 7613.06 7424.68 130.55 o 5 6 1 8970.07 9003.74 153.05 o 6 6 1 942.41 1069.33 58.02 o 7 6 1 40.79 -4.37 40.92 o 8 6 1 9.31 38.18 56.46 o 9 6 1 1452.23 1602.71 135.26 o 10 6 1 2815.00 3013.27 187.65 o 11 6 1 1521.30 1674.81 157.93 o 12 6 1 1256.09 1137.67 146.80 o -13 7 1 641.91 667.47 172.59 o -12 7 1 148.67 119.64 82.40 o -11 7 1 17.55 -44.22 78.15 o -10 7 1 220.62 209.92 76.29 o -9 7 1 2011.73 2174.32 178.62 o -8 7 1 1680.29 1651.85 150.25 o -7 7 1 5994.69 6162.78 162.98 o -6 7 1 3738.87 3730.23 113.29 o -5 7 1 4261.47 4373.71 167.98 o -4 7 1 531.96 518.63 50.52 o -3 7 1 928.82 1045.60 47.11 o -2 7 1 4601.92 4489.00 100.08 o -1 7 1 2727.04 2418.41 117.79 o 0 7 1 3690.44 3758.61 88.48 o 1 7 1 5795.93 5655.23 105.17 o 2 7 1 4018.84 4108.47 115.66 o 3 7 1 2276.21 2378.67 72.28 o 4 7 1 159.11 205.46 42.99 o 5 7 1 1487.00 1408.63 81.92 o 6 7 1 8804.40 8603.88 179.57 o 7 7 1 2341.76 2732.29 349.38 o 8 7 1 3268.66 3721.39 184.51 o 9 7 1 251.71 422.50 96.83 o 10 7 1 964.41 1017.33 128.97 o 11 7 1 4.70 -47.24 106.66 o 12 7 1 9.01 51.60 73.88 o -12 8 1 151.24 226.99 99.31 o -11 8 1 89.95 -53.71 81.46 o -10 8 1 132.32 231.76 79.42 o -9 8 1 11.04 4.98 47.16 o -8 8 1 26.57 52.69 54.11 o -7 8 1 532.32 652.63 67.16 o -6 8 1 2.16 -25.91 57.78 o -5 8 1 6.69 30.26 38.15 o -4 8 1 1623.06 1759.65 90.75 o -3 8 1 312.63 433.29 50.78 o -2 8 1 710.51 757.74 56.71 o -1 8 1 238.43 235.22 32.37 o 0 8 1 10.49 8.22 22.91 o 1 8 1 1764.47 1846.47 67.56 o 2 8 1 146.27 160.02 33.74 o 3 8 1 1.53 2.36 34.33 o 4 8 1 0.86 -36.19 36.19 o 5 8 1 445.50 431.27 58.40 o 6 8 1 708.53 743.99 67.65 o 7 8 1 16.35 59.40 57.40 o 8 8 1 151.04 169.06 71.49 o 9 8 1 2.92 62.31 89.58 o 10 8 1 0.12 42.37 70.80 o 11 8 1 188.35 327.21 147.85 o 12 8 1 50.94 66.21 91.27 o -12 9 1 124.32 127.58 102.19 o -11 9 1 140.31 221.72 96.54 o -10 9 1 156.41 134.60 72.06 o -9 9 1 190.09 96.40 92.01 o -8 9 1 1909.34 2042.64 176.49 o -7 9 1 417.99 466.48 62.81 o -6 9 1 524.71 549.46 63.49 o -5 9 1 1226.96 1383.53 82.19 o -4 9 1 400.03 489.68 57.15 o -3 9 1 369.11 412.33 59.80 o -2 9 1 158.99 143.41 42.63 o -1 9 1 1550.33 1423.16 76.06 o 0 9 1 3943.85 4080.26 125.31 o 1 9 1 2093.91 2070.53 111.25 o 2 9 1 2492.09 2533.77 93.95 o 3 9 1 408.83 478.04 55.98 o 4 9 1 7.36 35.14 39.47 o 5 9 1 221.26 325.67 71.21 o 6 9 1 3217.96 3067.20 116.40 o 7 9 1 667.46 578.20 177.70 o 8 9 1 623.10 693.27 110.54 o 9 9 1 421.68 541.17 105.00 o 10 9 1 11.96 -9.65 79.83 o 11 9 1 229.47 92.55 99.29 o -11 10 1 831.39 998.73 154.69 o -10 10 1 776.81 1128.26 168.62 o -9 10 1 882.93 873.47 141.22 o -8 10 1 5.74 0.73 64.26 o -7 10 1 94.91 43.87 51.13 o -6 10 1 1124.16 1132.00 83.94 o -5 10 1 1217.55 1234.68 82.77 o -4 10 1 6603.96 6884.53 170.32 o -3 10 1 6656.79 6463.75 159.90 o -2 10 1 2992.14 3051.09 106.72 o -1 10 1 970.61 1006.98 69.75 o 0 10 1 59.49 39.41 53.48 o 1 10 1 2086.30 1915.53 174.69 o 2 10 1 2074.08 2002.33 100.75 o 3 10 1 3444.02 3449.28 117.94 o 4 10 1 2632.93 2758.34 110.50 o 5 10 1 4578.37 4525.62 140.52 o 6 10 1 1477.24 1486.67 93.47 o 7 10 1 215.89 205.88 77.02 o 8 10 1 24.56 -3.30 98.49 o 9 10 1 299.74 308.57 98.11 o 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