data_2019907 _cell_angle_alpha 90.000 _cell_angle_beta 105.9880 _cell_angle_gamma 90.000 _cell_length_a 13.5177 _cell_length_b 7.8151 _cell_length_c 16.3815 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.6954 _[local]_cod_data_source_file yp30931sup2.hkl _[local]_cod_data_source_block 1 _shelx_title ' k12_86 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 320.74 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 3784.31 3656.65 96.13 o 4 0 0 82.51 109.48 19.08 o 6 0 0 16520.67 15640.57 354.58 o 8 0 0 14517.54 15203.67 349.58 o 10 0 0 1149.14 1177.62 52.14 o 12 0 0 133.11 207.30 27.73 o 14 0 0 11050.51 11099.12 376.85 o 16 0 0 47.87 149.28 116.22 o 18 0 0 1273.52 1158.23 151.93 o 1 1 0 297.39 305.76 7.11 o 2 1 0 1191.12 1303.70 23.81 o 3 1 0 627.34 807.47 17.33 o 4 1 0 172.04 233.06 10.08 o 5 1 0 6484.58 6457.10 115.24 o 6 1 0 11053.59 11140.07 180.87 o 7 1 0 831.93 925.68 27.11 o 8 1 0 10657.77 10673.75 176.98 o 9 1 0 1733.23 1703.95 41.11 o 10 1 0 267.75 294.91 19.63 o 11 1 0 4111.89 4164.15 87.70 o 12 1 0 61.79 72.27 17.40 o 13 1 0 5618.59 6014.47 131.45 o 14 1 0 3.98 31.29 22.04 o 15 1 0 222.11 196.86 32.64 o 16 1 0 301.30 415.68 42.43 o 17 1 0 180.11 203.01 36.13 o 18 1 0 27.27 43.22 37.59 o 0 2 0 67142.48 69471.24 1728.33 o 1 2 0 21682.57 23421.37 393.80 o 2 2 0 19274.85 20343.76 320.15 o 3 2 0 4672.86 4762.52 80.10 o 4 2 0 2138.66 2192.48 41.14 o 5 2 0 1537.41 1402.49 30.39 o 6 2 0 14358.85 14350.30 231.63 o 7 2 0 7211.16 7235.77 123.59 o 8 2 0 5355.90 5310.04 95.60 o 9 2 0 318.81 329.43 19.14 o 10 2 0 1847.98 1866.66 54.08 o 11 2 0 2943.22 2770.85 66.00 o 12 2 0 2696.37 2706.62 67.22 o 13 2 0 76.00 136.38 23.25 o 14 2 0 2266.10 2341.62 79.74 o 15 2 0 697.13 763.69 55.91 o 16 2 0 1567.23 1643.40 90.75 o 17 2 0 638.74 826.63 69.33 o 1 3 0 3075.16 3047.64 55.49 o 2 3 0 2303.36 2004.90 39.42 o 3 3 0 504.46 502.52 16.10 o 4 3 0 5826.67 5833.11 99.66 o 5 3 0 29.18 32.35 7.71 o 6 3 0 1471.42 1377.99 40.09 o 7 3 0 38.76 54.61 9.45 o 8 3 0 3699.58 3788.07 72.69 o 9 3 0 3375.13 3345.95 73.23 o 10 3 0 2684.19 2631.44 63.85 o 11 3 0 1831.19 1901.40 56.19 o 12 3 0 10002.32 9940.55 224.68 o 13 3 0 128.33 157.46 29.17 o 14 3 0 398.30 442.45 38.82 o 15 3 0 2027.55 2109.13 99.16 o 16 3 0 825.26 789.32 59.74 o 17 3 0 276.34 261.14 120.48 o 0 4 0 7118.86 7107.20 171.92 o 1 4 0 4126.19 3986.31 80.14 o 2 4 0 998.88 933.33 25.78 o 3 4 0 3686.21 3628.61 67.33 o 4 4 0 20917.47 21322.10 426.80 o 5 4 0 3363.26 3440.03 65.09 o 6 4 0 61.52 175.44 26.40 o 7 4 0 1954.51 1922.50 48.50 o 8 4 0 2239.25 2132.44 61.44 o 9 4 0 11.50 35.47 17.30 o 10 4 0 14078.92 14371.00 284.49 o 11 4 0 303.02 356.11 30.18 o 12 4 0 367.86 369.89 35.47 o 13 4 0 590.23 630.74 45.17 o 14 4 0 656.73 625.94 48.11 o 15 4 0 36.23 65.68 41.37 o 16 4 0 43.54 11.47 43.94 o 17 4 0 396.19 508.58 138.61 o 1 5 0 3836.86 3864.53 73.87 o 2 5 0 3138.21 3064.26 72.69 o 3 5 0 6702.29 6697.50 129.22 o 4 5 0 585.21 618.22 34.00 o 5 5 0 4710.48 4580.91 94.39 o 6 5 0 4598.63 4657.12 106.43 o 7 5 0 1452.17 1321.97 69.85 o 8 5 0 1969.27 2067.81 64.95 o 9 5 0 9531.87 9499.98 198.18 o 10 5 0 706.38 712.03 42.75 o 11 5 0 169.21 130.50 27.84 o 12 5 0 323.74 401.73 47.27 o 13 5 0 26.27 18.50 26.05 o 14 5 0 109.83 101.25 37.62 o 15 5 0 1461.06 1423.94 116.71 o 16 5 0 18.88 -83.16 83.16 o 0 6 0 2088.94 2197.65 71.48 o 1 6 0 46.43 40.72 13.89 o 2 6 0 5647.49 5501.40 112.10 o 3 6 0 3703.93 3669.52 81.65 o 4 6 0 7618.16 7722.88 150.28 o 5 6 0 64.66 81.33 18.13 o 6 6 0 1178.22 1240.30 49.93 o 7 6 0 224.11 207.55 26.22 o 8 6 0 186.02 184.64 25.17 o 9 6 0 692.26 661.66 39.03 o 10 6 0 3804.35 3918.09 102.44 o 11 6 0 3516.79 3476.74 105.07 o 12 6 0 1912.20 1925.47 105.20 o 13 6 0 606.31 626.09 63.87 o 14 6 0 334.45 395.85 86.64 o 15 6 0 1.23 -46.91 86.36 o 1 7 0 2873.85 2775.00 81.62 o 2 7 0 6569.61 6652.32 149.87 o 3 7 0 197.53 203.20 21.87 o 4 7 0 254.60 265.91 26.82 o 5 7 0 17.00 26.97 18.68 o 6 7 0 854.83 901.72 48.67 o 7 7 0 15.16 44.88 21.01 o 8 7 0 2455.05 2497.92 79.28 o 9 7 0 1819.28 1763.73 66.26 o 10 7 0 834.58 907.18 75.10 o 11 7 0 84.44 91.97 35.45 o 12 7 0 46.52 31.78 36.11 o 13 7 0 197.57 219.49 46.54 o 14 7 0 125.26 -11.73 58.64 o 0 8 0 1026.20 1086.38 77.17 o 1 8 0 48.70 56.89 22.08 o 2 8 0 341.09 379.98 37.12 o 3 8 0 7511.97 7204.21 181.84 o 4 8 0 2808.66 2915.00 160.51 o 5 8 0 3391.37 3329.35 107.01 o 6 8 0 1183.51 1310.76 57.79 o 7 8 0 1679.35 1657.27 67.05 o 8 8 0 2087.87 2287.19 94.50 o 9 8 0 2666.57 2559.52 129.18 o 10 8 0 186.24 181.27 55.55 o 11 8 0 1486.85 1593.93 91.38 o 12 8 0 26.18 9.65 45.09 o 1 9 0 3025.78 2977.71 105.90 o 2 9 0 1765.66 1684.44 78.16 o 3 9 0 17.35 18.01 25.70 o 4 9 0 377.95 331.42 54.57 o 5 9 0 404.41 412.09 41.66 o 6 9 0 94.10 126.70 39.09 o 7 9 0 23.21 47.11 36.49 o 8 9 0 350.78 407.70 64.45 o 9 9 0 90.43 56.16 88.49 o 10 9 0 1173.64 1149.36 152.47 o 11 9 0 75.35 46.91 66.10 o 0 10 0 2085.43 2243.59 402.49 o 1 10 0 887.09 942.77 67.26 o 2 10 0 551.66 596.15 49.95 o 3 10 0 2627.09 2656.48 119.73 o 4 10 0 243.58 245.47 46.96 o 5 10 0 210.57 248.90 47.50 o 6 10 0 2457.39 2470.97 124.21 o 7 10 0 1776.65 1668.76 119.85 o 1 11 0 14.27 11.97 39.15 o 2 11 0 579.84 495.78 102.35 o -17 0 1 9339.41 9362.45 336.52 o -15 0 1 102.63 166.60 43.23 o -13 0 1 1309.80 1347.09 62.77 o -11 0 1 16394.05 16778.26 390.91 o -9 0 1 20152.03 20781.74 472.67 o -7 0 1 1874.53 1862.33 55.58 o -5 0 1 13924.89 13775.58 310.53 o -3 0 1 82779.64 83205.92 1816.21 o 3 0 1 21580.67 22050.83 648.81 o 5 0 1 43790.16 44010.29 968.42 o 7 0 1 156.36 244.93 20.76 o 9 0 1 390.40 531.75 35.86 o 11 0 1 9538.97 9126.51 224.84 o 13 0 1 1417.60 1519.56 80.73 o 15 0 1 141.49 191.80 47.51 o 17 0 1 38.88 27.56 92.23 o -18 1 1 299.41 427.45 66.02 o -17 1 1 141.88 163.28 34.29 o -16 1 1 1669.05 1765.64 88.95 o -15 1 1 286.39 318.92 36.87 o -14 1 1 9.88 11.80 18.53 o -13 1 1 92.76 102.60 19.14 o -12 1 1 3846.99 3987.15 86.37 o -11 1 1 3075.77 3151.26 66.32 o -10 1 1 1125.08 1157.48 36.57 o -9 1 1 5608.11 5490.80 99.14 o -8 1 1 10651.93 10809.84 198.64 o -7 1 1 3124.50 2953.16 65.47 o -6 1 1 129.53 178.26 13.95 o -5 1 1 23.68 31.11 6.22 o -4 1 1 17645.55 17939.47 282.88 o -3 1 1 8.33 11.86 2.78 o -2 1 1 418.23 412.02 11.92 o -1 1 1 19.61 28.92 2.65 o 0 1 1 1147.17 1212.67 21.39 o 1 1 1 820.36 809.63 16.66 o 2 1 1 9732.16 11359.30 207.03 o 3 1 1 2523.96 2494.02 46.24 o 4 1 1 9758.29 9921.41 159.99 o 5 1 1 12780.79 13267.57 212.52 o 6 1 1 68.35 74.15 9.97 o 7 1 1 2556.97 2454.92 51.08 o 8 1 1 16730.39 16776.49 272.18 o 9 1 1 281.40 305.05 19.24 o 10 1 1 3594.48 3544.41 84.16 o 11 1 1 399.26 428.87 24.09 o 12 1 1 353.62 373.54 26.46 o 13 1 1 1858.81 1809.79 68.58 o 14 1 1 3900.30 4032.43 122.34 o 15 1 1 564.39 524.07 44.36 o 16 1 1 5372.83 5924.36 164.47 o 17 1 1 1132.21 1111.43 77.73 o 18 1 1 717.64 807.15 93.83 o -18 2 1 383.10 573.61 114.08 o -17 2 1 651.51 644.49 83.70 o -16 2 1 1080.58 1171.36 78.00 o -15 2 1 3309.85 3434.34 107.35 o -14 2 1 482.23 528.41 39.67 o -13 2 1 1014.59 1034.77 42.49 o -12 2 1 47.83 36.44 16.83 o -11 2 1 8728.08 8701.42 175.43 o -10 2 1 5923.72 5895.11 123.31 o -9 2 1 9994.37 10133.91 171.86 o -8 2 1 390.93 395.30 19.57 o -7 2 1 1156.52 1131.71 29.55 o -6 2 1 2060.43 1950.80 39.52 o -5 2 1 13906.52 13793.08 221.62 o -4 2 1 6978.00 7374.23 121.28 o -3 2 1 6900.28 7074.24 123.86 o -2 2 1 6025.67 6379.29 110.76 o -1 2 1 15871.51 16985.30 307.63 o 0 2 1 27243.91 28441.28 444.29 o 1 2 1 800.11 746.98 19.00 o 2 2 1 176.28 154.48 9.19 o 3 2 1 31137.62 32539.09 509.46 o 4 2 1 16816.09 17330.73 292.49 o 5 2 1 8630.30 8763.11 153.15 o 6 2 1 3975.63 3974.49 71.64 o 7 2 1 2218.65 2229.40 46.44 o 8 2 1 3601.13 3638.93 70.06 o 9 2 1 1248.77 1205.00 36.12 o 10 2 1 1399.53 1422.57 41.79 o 11 2 1 20.67 28.03 16.02 o 12 2 1 645.19 705.05 37.77 o 13 2 1 129.99 134.30 26.35 o 14 2 1 1796.86 1896.78 73.75 o 15 2 1 71.12 104.39 32.10 o 16 2 1 17.78 78.26 37.85 o 17 2 1 1198.51 1242.16 82.90 o 18 2 1 75.16 117.28 62.91 o -17 3 1 19.07 22.45 79.96 o -16 3 1 12.53 -15.14 35.11 o -15 3 1 2123.88 2026.99 80.36 o -14 3 1 10.35 9.41 23.87 o -13 3 1 4304.05 4273.78 115.45 o -12 3 1 159.78 158.52 23.56 o -11 3 1 343.95 372.41 26.16 o -10 3 1 839.74 764.60 33.47 o -9 3 1 1016.78 1078.92 37.86 o -8 3 1 48.31 61.64 18.21 o -7 3 1 2341.58 2248.69 46.35 o -6 3 1 1582.61 1512.62 36.15 o -5 3 1 19144.35 19845.17 316.96 o -4 3 1 29.12 38.08 6.40 o -3 3 1 596.88 636.28 19.42 o -2 3 1 7811.43 7534.64 133.94 o -1 3 1 14874.27 15989.03 273.96 o 0 3 1 3442.79 3541.56 66.62 o 1 3 1 2458.48 2195.68 42.06 o 2 3 1 47.02 40.72 8.39 o 3 3 1 2367.83 2418.34 57.62 o 4 3 1 14715.73 15487.06 264.47 o 5 3 1 28.90 38.86 7.82 o 6 3 1 10207.22 10395.80 184.50 o 7 3 1 77.94 99.85 12.48 o 8 3 1 3007.39 2991.96 66.39 o 9 3 1 11556.69 11520.98 208.87 o 10 3 1 1640.52 1714.12 50.15 o 11 3 1 1022.62 975.24 49.34 o 12 3 1 3279.00 3271.48 96.34 o 13 3 1 153.52 157.58 30.12 o 14 3 1 1203.60 1212.97 68.89 o 15 3 1 1171.59 1161.49 69.55 o 16 3 1 978.95 1191.57 93.90 o 17 3 1 311.22 312.95 66.84 o -17 4 1 243.38 350.78 131.14 o -16 4 1 2966.23 3031.25 148.43 o -15 4 1 632.26 645.71 57.24 o -14 4 1 258.21 274.41 43.37 o -13 4 1 9800.39 9955.07 256.33 o -12 4 1 219.62 293.93 29.41 o -11 4 1 14.16 14.17 18.82 o -10 4 1 1285.81 1351.95 56.90 o -9 4 1 18.51 106.72 20.92 o -8 4 1 127.62 141.25 16.30 o -7 4 1 18750.74 19335.48 336.15 o -6 4 1 1135.57 1164.06 31.51 o -5 4 1 2732.17 2600.55 51.58 o -4 4 1 5122.71 5000.61 88.37 o -3 4 1 2695.07 2599.39 51.35 o -2 4 1 1531.80 1505.39 46.32 o -1 4 1 1139.64 1190.78 34.13 o 0 4 1 2618.67 2356.02 47.22 o 1 4 1 26627.74 27939.70 477.83 o 2 4 1 2493.79 2446.14 54.51 o 3 4 1 2.91 124.71 25.31 o 4 4 1 3099.69 3024.93 79.15 o 5 4 1 1433.12 1378.48 46.75 o 6 4 1 22.41 79.22 9.92 o 7 4 1 6388.48 6551.23 126.58 o 8 4 1 3175.21 3105.23 77.87 o 9 4 1 19.04 32.89 17.34 o 10 4 1 606.30 613.55 35.92 o 11 4 1 5.31 -4.17 21.95 o 12 4 1 228.47 252.25 32.57 o 13 4 1 166.90 174.27 32.12 o 14 4 1 1042.47 1152.35 78.95 o 15 4 1 2878.32 3013.05 225.91 o 16 4 1 11.80 65.91 46.60 o 17 4 1 1546.78 1776.28 228.17 o -16 5 1 231.98 289.21 75.57 o -15 5 1 82.77 127.16 53.55 o -14 5 1 53.16 65.43 35.56 o -13 5 1 142.89 174.19 47.05 o -12 5 1 5971.48 6092.06 154.02 o -11 5 1 704.65 692.31 40.84 o -10 5 1 2230.68 2286.80 71.65 o -9 5 1 107.29 132.78 23.76 o -8 5 1 7490.53 7478.79 159.74 o -7 5 1 2170.74 2142.04 63.07 o -6 5 1 401.34 439.07 27.56 o -5 5 1 89.68 81.80 15.51 o -4 5 1 58.09 46.33 12.22 o -3 5 1 1508.46 1379.87 36.94 o -2 5 1 8377.40 8183.46 140.62 o -1 5 1 71.18 88.54 10.84 o 0 5 1 15513.27 15843.51 280.34 o 1 5 1 35.83 13.81 8.78 o 2 5 1 2246.76 2213.21 47.24 o 3 5 1 2774.31 2896.41 72.91 o 4 5 1 5489.90 5343.89 107.22 o 5 5 1 314.77 279.11 21.61 o 6 5 1 7482.44 7351.07 155.84 o 7 5 1 9466.00 9254.11 191.48 o 8 5 1 1064.29 1002.63 50.94 o 9 5 1 731.40 639.97 37.09 o 10 5 1 1711.34 1647.41 71.28 o 11 5 1 985.28 1076.40 57.64 o 12 5 1 3650.71 3374.52 104.39 o 13 5 1 13.99 3.30 26.91 o 14 5 1 2230.27 2133.46 118.80 o 15 5 1 33.91 58.08 47.64 o -15 6 1 1167.83 1267.53 168.99 o -14 6 1 2346.28 2256.72 109.88 o -13 6 1 2435.91 2405.50 109.89 o -12 6 1 33.99 89.43 34.34 o -11 6 1 587.79 584.05 47.07 o -10 6 1 78.77 85.79 23.36 o -9 6 1 22.55 16.00 24.08 o -8 6 1 58.93 58.72 19.54 o -7 6 1 6631.78 6674.49 182.48 o -6 6 1 5911.50 5877.76 131.37 o -5 6 1 7534.14 7324.36 155.98 o -4 6 1 5.17 35.76 15.20 o -3 6 1 577.26 599.74 29.31 o -2 6 1 825.70 845.86 34.82 o -1 6 1 11208.67 11100.07 188.92 o 0 6 1 1386.15 1331.47 38.89 o 1 6 1 3803.98 3659.87 81.55 o 2 6 1 598.68 622.17 30.86 o 3 6 1 224.85 242.01 21.58 o 4 6 1 1253.56 1287.78 57.20 o 5 6 1 359.50 360.91 30.16 o 6 6 1 36.72 55.15 18.83 o 7 6 1 6587.07 6493.05 158.86 o 8 6 1 984.22 1067.59 48.94 o 9 6 1 365.52 401.68 33.73 o 10 6 1 1087.83 1124.58 66.14 o 11 6 1 776.04 750.91 49.11 o 12 6 1 693.61 716.26 49.40 o 13 6 1 3025.53 3081.05 125.97 o 14 6 1 329.07 445.20 92.12 o -14 7 1 148.66 37.28 92.76 o -13 7 1 130.32 153.83 42.47 o -12 7 1 421.77 442.76 52.97 o -11 7 1 1893.39 1868.00 94.48 o -10 7 1 250.87 235.52 37.11 o -9 7 1 3355.10 3356.91 119.47 o -8 7 1 607.93 639.32 39.52 o -7 7 1 834.75 831.93 52.21 o -6 7 1 1017.83 1072.70 48.91 o -5 7 1 694.42 720.59 39.70 o -4 7 1 9.79 1.29 18.11 o -3 7 1 295.79 315.10 24.64 o -2 7 1 5999.45 5885.43 135.39 o -1 7 1 8306.68 8119.74 176.71 o 0 7 1 489.27 474.10 39.58 o 1 7 1 18.59 35.82 18.78 o 2 7 1 443.97 536.64 32.67 o 3 7 1 1650.75 1766.91 58.25 o 4 7 1 1449.65 1460.18 62.84 o 5 7 1 8845.00 8639.93 200.31 o 6 7 1 2428.44 2555.93 79.62 o 7 7 1 1021.86 1040.35 50.58 o 8 7 1 420.77 401.80 34.58 o 9 7 1 51.01 26.04 24.67 o 10 7 1 386.12 365.96 37.62 o 11 7 1 737.62 804.72 65.10 o 12 7 1 4165.72 4198.79 150.39 o 13 7 1 1696.11 1990.82 104.39 o -12 8 1 1934.25 2002.94 119.10 o -11 8 1 726.94 721.46 62.25 o -10 8 1 1115.89 1254.51 70.22 o -9 8 1 476.03 439.54 51.42 o -8 8 1 3307.63 3249.97 111.26 o -7 8 1 1692.59 1650.60 106.31 o -6 8 1 3255.46 3219.10 106.98 o -5 8 1 469.37 489.20 41.20 o -4 8 1 0.68 -0.25 22.30 o -3 8 1 3769.14 3740.62 110.89 o -2 8 1 1182.68 1161.47 60.64 o -1 8 1 439.43 500.12 36.63 o 0 8 1 3380.21 3368.75 93.85 o 1 8 1 819.59 827.66 45.79 o 2 8 1 774.96 841.03 46.42 o 3 8 1 223.10 212.82 31.88 o 4 8 1 975.30 1012.21 58.00 o 5 8 1 90.34 110.72 24.66 o 6 8 1 2071.66 2048.68 81.65 o 7 8 1 11.51 49.02 23.61 o 8 8 1 1136.19 1053.82 53.82 o 9 8 1 154.65 180.93 47.09 o 10 8 1 29.00 101.82 38.25 o 11 8 1 625.71 667.80 71.97 o 12 8 1 23.10 -17.30 42.55 o -10 9 1 79.46 171.66 81.03 o -9 9 1 217.10 237.06 46.14 o -8 9 1 13.03 49.16 34.52 o -7 9 1 839.41 939.47 73.92 o -6 9 1 440.18 471.05 54.58 o -5 9 1 794.50 827.81 68.28 o -4 9 1 1379.22 1401.60 70.53 o -3 9 1 531.65 542.26 60.94 o -2 9 1 917.87 942.46 57.54 o -1 9 1 2976.44 2961.56 134.20 o 0 9 1 1780.28 1853.82 81.03 o 1 9 1 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