data_2107271 _cell_angle_alpha 90.000 _cell_angle_beta 95.491 _cell_angle_gamma 90.000 _cell_length_a 15.0068 _cell_length_b 16.9568 _cell_length_c 8.1667 _exptl_crystal_F_000 1496.00 _reflns_d_resolution_high 0.7281 _cod_data_source_file ps5046shelx5sup6.hkl _cod_data_source_block shelx5 _shelx_title ' dpyP21oc in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 643.22 _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 3 0 0 1912.57 1996.37 666.07 o 4 0 0 57730.55 59837.99 3581.02 o 5 0 0 58580.48 55572.61 3798.77 o 6 0 0 111967.68 114942.16 5974.47 o 7 0 0 315222.34 340987.41 10788.81 o 8 0 0 24969.90 28873.23 3469.40 o 9 0 0 24238.58 25767.98 3361.44 o 10 0 0 63666.14 56968.40 10203.26 o 11 0 0 21527.00 20208.57 2112.60 o 12 0 0 4285.35 3908.56 1215.02 o 13 0 0 30926.26 28251.08 3465.74 o 14 0 0 18663.75 14867.55 2609.37 o 15 0 0 4655.27 4598.42 1436.43 o 16 0 0 201.56 1140.00 1033.87 o 17 0 0 15824.56 16492.46 3026.58 o 3 1 0 21807.90 18804.27 2666.09 o 4 1 0 14930.78 14345.96 1210.38 o 5 1 0 69051.04 57682.52 2732.16 o 6 1 0 91778.66 90408.09 3705.99 o 7 1 0 30916.24 30710.44 2470.91 o 8 1 0 77337.40 71602.36 12488.74 o 9 1 0 17525.56 16080.28 1692.61 o 10 1 0 1085.10 1931.38 723.63 o 11 1 0 27869.50 28474.81 5939.70 o 12 1 0 15890.26 15990.37 1526.95 o 13 1 0 7981.03 9348.55 1245.58 o 14 1 0 8359.65 10189.63 1528.96 o 15 1 0 2821.65 4677.84 1108.79 o 16 1 0 8267.96 9443.10 1568.25 o 17 1 0 1075.17 3981.76 1648.70 o 2 2 0 29194.36 30542.06 1840.83 o 3 2 0 200.32 281.81 160.11 o 4 2 0 13437.09 10184.24 758.69 o 5 2 0 8737.96 7780.40 782.21 o 6 2 0 41899.20 35083.35 7175.77 o 7 2 0 112609.68 83251.37 14311.27 o 8 2 0 434.84 742.76 324.80 o 9 2 0 16931.47 15670.58 1581.74 o 10 2 0 3557.72 4595.64 959.55 o 11 2 0 9806.71 9491.43 1388.34 o 12 2 0 512.93 1420.00 589.79 o 13 2 0 17576.61 16060.24 1769.01 o 14 2 0 15786.22 14375.88 1817.21 o 15 2 0 1845.23 1188.41 600.85 o 16 2 0 770.85 3480.38 1613.93 o 17 2 0 5784.55 6667.98 2126.29 o 18 2 0 2646.92 2446.51 1408.99 o 1 3 0 70723.40 70527.98 2814.31 o 2 3 0 39900.58 39497.36 2305.61 o 3 3 0 1656.21 2561.79 669.73 o 4 3 0 2144.89 1621.71 289.03 o 5 3 0 30615.00 26720.87 1343.08 o 6 3 0 59443.38 52487.45 2735.31 o 7 3 0 199.00 672.65 311.83 o 8 3 0 24173.93 17409.63 1494.37 o 9 3 0 12285.01 8598.44 2215.95 o 10 3 0 12488.78 8873.84 3705.45 o 11 3 0 399.42 1426.14 1115.29 o 12 3 0 45732.20 41137.50 6990.03 o 13 3 0 9464.70 10066.65 1641.38 o 14 3 0 4635.47 4481.73 954.48 o 15 3 0 9760.83 11047.24 1444.83 o 16 3 0 286.04 3401.69 1701.76 o 17 3 0 5666.39 6486.83 2258.04 o 18 3 0 2519.68 2860.06 1774.96 o 1 4 0 64802.62 66002.76 3088.79 o 2 4 0 806.73 1200.38 435.50 o 3 4 0 50620.25 41584.36 4745.72 o 4 4 0 31587.45 23922.75 2038.93 o 5 4 0 1385.19 1375.73 333.95 o 6 4 0 11292.93 10256.86 1280.84 o 7 4 0 3456.29 4416.38 798.11 o 8 4 0 18539.51 15305.13 1328.14 o 9 4 0 4816.02 4810.01 801.39 o 10 4 0 6731.34 6788.71 1895.73 o 11 4 0 20120.02 16392.39 4296.49 o 12 4 0 3221.22 4499.43 1032.93 o 13 4 0 14338.37 17040.59 3415.42 o 14 4 0 2708.56 4426.93 1064.51 o 15 4 0 348.63 2605.10 958.08 o 16 4 0 1141.16 4075.07 1272.88 o 17 4 0 82.51 2490.43 1663.34 o 18 4 0 6122.10 8889.42 2814.31 o 19 4 0 132.07 2128.12 1421.79 o 1 5 0 30392.79 30139.49 2322.08 o 2 5 0 40868.07 39012.44 2702.69 o 3 5 0 86773.09 83717.98 3207.73 o 4 5 0 34734.21 23524.03 5320.29 o 5 5 0 109006.92 73318.74 4541.69 o 6 5 0 10303.23 6353.43 1812.47 o 7 5 0 13833.62 10931.68 1011.60 o 8 5 0 13464.34 10966.26 2372.40 o 9 5 0 4217.88 3957.62 1310.17 o 10 5 0 43611.39 36302.52 4877.47 o 11 5 0 1063.03 -224.63 534.32 o 12 5 0 47206.91 35345.02 15894.10 o 13 5 0 123.82 604.07 459.67 o 14 5 0 7710.67 15820.90 3573.70 o 15 5 0 263.69 89.16 238.40 o 16 5 0 390.40 1200.15 892.03 o 17 5 0 6430.17 7758.65 2564.54 o 18 5 0 828.31 4656.97 2126.29 o 19 5 0 7299.44 8420.98 2733.80 o 1 6 0 7474.95 9425.57 1361.41 o 2 6 0 109944.53 114837.47 3703.26 o 3 6 0 55555.98 53290.52 2160.32 o 4 6 0 177076.56 150127.92 13041.35 o 5 6 0 23759.50 15843.02 4116.25 o 6 6 0 80094.45 76645.17 5011.96 o 7 6 0 3252.13 2111.22 432.76 o 8 6 0 14956.98 10707.93 2656.03 o 9 6 0 25416.01 18781.42 5237.95 o 10 6 0 24.85 654.83 422.36 o 11 6 0 56099.91 47654.07 7674.40 o 12 6 0 2343.37 3109.14 799.17 o 13 6 0 23807.24 31246.55 4682.59 o 14 6 0 2832.01 6669.81 2389.79 o 15 6 0 3929.32 6521.59 2570.94 o 16 6 0 981.02 2465.53 1058.57 o 17 6 0 667.63 4377.58 1559.14 o 18 6 0 4251.43 4056.78 1892.07 o 19 6 0 1264.30 5156.52 2212.29 o 1 7 0 65973.43 69243.43 4012.87 o 2 7 0 12249.85 12382.61 1800.57 o 3 7 0 200206.56 203769.09 3833.83 o 4 7 0 41770.09 43270.45 3204.14 o 5 7 0 75691.81 51942.61 14689.14 o 6 7 0 3822.91 2145.62 545.30 o 7 7 0 27377.09 28897.02 3348.63 o 8 7 0 16900.96 17233.54 2817.97 o 9 7 0 14875.68 9644.72 3252.56 o 10 7 0 39484.21 27734.88 7953.45 o 11 7 0 667.60 816.60 355.66 o 12 7 0 10745.41 13314.00 3337.65 o 13 7 0 2741.79 2344.04 1595.63 o 14 7 0 9488.64 12005.66 2964.36 o 15 7 0 818.45 2538.00 1972.58 o 16 7 0 4016.24 3985.21 2164.72 o 17 7 0 1130.97 3864.54 1411.73 o 18 7 0 185.97 589.21 1134.51 o 19 7 0 326.09 468.44 508.70 o 0 8 0 78753.65 76593.93 4543.52 o 1 8 0 3165.87 3026.58 797.82 o 2 8 0 141420.14 146377.17 6371.54 o 3 8 0 8353.59 9103.76 1204.74 o 4 8 0 56797.20 52810.66 2402.61 o 5 8 0 51583.22 38902.51 11254.50 o 6 8 0 18586.95 10747.44 5262.65 o 7 8 0 16007.61 13853.81 2453.83 o 8 8 0 35318.11 39791.96 4199.51 o 9 8 0 44231.43 48459.96 5046.73 o 10 8 0 1041.24 5068.69 1853.64 o 11 8 0 26519.60 26635.32 4120.83 o 12 8 0 155.00 3086.96 1950.62 o 13 8 0 6479.76 5538.96 2159.23 o 14 8 0 86.25 1751.17 1288.22 o 15 8 0 11020.64 13284.72 3637.75 o 16 8 0 4990.96 6779.76 2074.14 o 17 8 0 2314.41 3216.45 1138.10 o 18 8 0 1779.59 3610.30 2089.69 o 1 9 0 25079.55 21896.01 2481.28 o 2 9 0 11329.35 11467.68 1937.81 o 3 9 0 30604.83 30831.18 3154.66 o 4 9 0 29409.58 27611.11 3034.81 o 5 9 0 5812.55 4420.74 682.94 o 6 9 0 11682.35 7733.42 3034.81 o 7 9 0 1512.35 2624.01 1233.32 o 8 9 0 18409.74 18741.34 3010.11 o 9 9 0 13025.16 16647.99 2980.83 o 10 9 0 23861.66 29619.81 4159.25 o 11 9 0 4452.65 3152.83 1560.86 o 12 9 0 267.55 2417.23 1529.76 o 13 9 0 1694.58 3163.81 1782.28 o 14 9 0 6288.76 6108.05 2406.26 o 15 9 0 5315.90 8446.60 3017.43 o 16 9 0 6507.72 6841.82 2808.82 o 17 9 0 4988.02 7324.90 2708.18 o 0 10 0 839.21 918.59 812.45 o 1 10 0 22863.35 28018.69 3063.17 o 2 10 0 30252.88 30302.35 3160.15 o 3 10 0 154.05 1046.68 838.07 o 4 10 0 1531.11 1802.55 551.50 o 5 10 0 22487.25 17963.78 2489.51 o 6 10 0 20477.09 13530.15 8087.03 o 7 10 0 11760.02 11786.08 2331.23 o 8 10 0 12588.73 15604.98 2785.03 o 9 10 0 34915.48 33680.25 4203.17 o 10 10 0 36.16 -3.66 720.96 o 11 10 0 775.17 1602.95 1421.79 o 12 10 0 10218.06 12951.69 3043.04 o 13 10 0 325.66 2375.15 1480.35 o 14 10 0 4707.22 5282.78 2376.98 o 15 10 0 14342.14 14153.90 3839.03 o 16 10 0 9692.42 15147.51 4020.18 o 17 10 0 1333.13 7390.77 2775.89 o 1 11 0 31219.38 34199.93 3544.42 o 2 11 0 17174.44 16600.42 2494.09 o 3 11 0 20342.39 26009.52 3140.03 o 4 11 0 31468.74 31322.58 4992.75 o 5 11 0 5766.62 6904.58 1014.44 o 6 11 0 26756.47 16200.47 7323.07 o 7 11 0 3336.80 1580.51 1860.96 o 8 11 0 25585.56 23272.06 3441.95 o 9 11 0 5435.01 9529.87 2446.51 o 10 11 0 21033.23 19817.30 3560.89 o 11 11 0 8324.42 12115.45 3019.26 o 12 11 0 288.36 1787.77 1643.21 o 13 11 0 3961.68 5868.33 2318.42 o 14 11 0 5527.32 4664.29 2547.15 o 15 11 0 6766.60 6814.37 3022.92 o 16 11 0 7123.46 8250.80 3297.39 o 0 12 0 18639.74 21412.93 2938.74 o 1 12 0 7005.98 8393.92 1344.89 o 2 12 0 52980.98 54487.50 4627.70 o 3 12 0 1877.02 2122.63 869.18 o 4 12 0 10660.94 9501.06 2891.17 o 5 12 0 18662.32 16840.86 2988.15 o 6 12 0 688.25 1034.80 914.01 o 7 12 0 4584.43 3321.18 1260.77 o 8 12 0 25930.00 29288.61 3910.39 o 9 12 0 26237.05 30381.03 4089.72 o 10 12 0 1764.47 2700.86 1606.61 o 11 12 0 4219.44 5431.00 2188.50 o 12 12 0 761.26 3070.49 1912.20 o 13 12 0 968.36 1687.12 1160.13 o 14 12 0 109.95 1282.73 1354.09 o 15 12 0 11810.85 13608.61 3835.37 o 1 13 0 45242.31 50003.29 3274.05 o 2 13 0 40.79 2320.25 1238.81 o 3 13 0 94398.94 97430.47 6539.89 o 4 13 0 28724.62 24340.31 5458.45 o 5 13 0 17709.70 13097.28 3082.39 o 6 13 0 6232.86 7701.85 1939.64 o 7 13 0 23585.41 22900.60 3467.57 o 8 13 0 12549.48 14185.01 2779.54 o 9 13 0 15484.29 16318.62 3145.52 o 10 13 0 26122.17 28452.37 4349.56 o 11 13 0 36.76 3171.13 1712.74 o 12 13 0 4295.13 3743.88 2124.46 o 13 13 0 969.02 1802.40 1568.18 o 14 13 0 9735.79 12984.63 3756.69 o 15 13 0 64.16 2858.23 2075.05 o 0 14 0 26561.52 29191.63 3646.90 o 1 14 0 40.20 91.58 571.56 o 2 14 0 61695.82 70194.62 4130.93 o 3 14 0 12825.04 14627.84 2631.33 o 4 14 0 56080.61 63622.13 5506.02 o 5 14 0 16165.35 18038.68 2989.98 o 6 14 0 30902.20 33497.27 4148.27 o 7 14 0 3512.95 5886.63 1877.43 o 8 14 0 13617.35 16975.54 3196.75 o 9 14 0 17606.67 19281.15 3443.78 o 10 14 0 36.46 2133.61 1286.39 o 11 14 0 16680.46 17381.76 3817.07 o 12 14 0 541.28 962.50 437.33 o 13 14 0 7894.48 5134.56 2446.51 o 14 14 0 1687.51 1484.01 1315.66 o 1 15 0 7064.61 8116.45 1767.64 o 2 15 0 8482.13 9392.25 1627.01 o 3 15 0 36389.17 39753.53 4366.03 o 4 15 0 11245.61 11751.31 2333.06 o 5 15 0 16710.77 21079.89 3350.46 o 6 15 0 481.34 1150.98 1094.25 o 7 15 0 3923.87 5564.58 2146.42 o 8 15 0 2827.49 3366.93 1458.39 o 9 15 0 179.13 2069.56 1568.18 o 10 15 0 13239.79 13804.40 3105.26 o 11 15 0 209.70 3280.92 1665.17 o 12 15 0 6457.57 5436.49 2378.81 o 13 15 0 779.25 2933.25 2316.59 o 14 15 0 3764.84 2395.28 1875.60 o 0 16 0 631.01 444.65 1066.80 o 1 16 0 2615.16 3396.79 965.34 o 2 16 0 4745.39 6566.32 1359.33 o 3 16 0 13303.82 16209.00 2174.34 o 4 16 0 11869.95 12340.52 2624.01 o 5 16 0 4077.49 4836.30 1767.64 o 6 16 0 4745.82 4259.90 1952.45 o 7 16 0 554.02 909.44 713.64 o 8 16 0 214.62 2025.65 1593.80 o 9 16 0 5840.15 6818.03 2431.87 o 10 16 0 3197.45 6150.13 2356.85 o 11 16 0 10698.95 8624.09 2816.14 o 12 16 0 594.20 977.14 1542.57 o 13 16 0 6296.94 4869.24 2426.38 o 1 17 0 900.57 2440.33 1543.48 o 2 17 0 3927.75 5148.48 1406.10 o 3 17 0 912.93 2379.72 926.44 o 4 17 0 1725.75 1169.28 1282.73 o 5 17 0 3629.64 6603.94 2197.65 o 6 17 0 2817.74 2636.82 1652.36 o 7 17 0 70.27 872.84 1000.93 o 8 17 0 3667.15 4543.52 1974.41 o 9 17 0 4182.66 5436.49 2043.94 o 10 17 0 4423.28 3438.29 1480.35 o 11 17 0 1006.97 3194.92 1945.13 o 12 17 0 6721.99 5350.49 2448.34 o 0 18 0 6274.18 9063.26 2519.71 o 1 18 0 2243.33 3976.23 1229.15 o 2 18 0 2078.13 3158.35 1115.15 o 3 18 0 1741.06 1925.51 1037.10 o 4 18 0 3089.90 2932.75 1259.43 o 5 18 0 1037.96 2047.60 1599.29 o 6 18 0 1537.54 2265.36 1575.50 o 7 18 0 6881.33 6444.74 2565.45 o 8 18 0 471.07 2752.10 1641.38 o 9 18 0 3663.69 3981.76 1895.73 o 10 18 0 24.88 4655.14 2215.95 o 11 18 0 2620.31 3330.33 1882.92 o 1 19 0 24685.17 30456.06 4378.84 o 2 19 0 1437.27 1646.87 1860.96 o 3 19 0 4450.62 5110.78 1839.00 o 4 19 0 438.88 1703.59 1324.81 o 5 19 0 9109.39 6600.28 2300.12 o 6 19 0 10367.91 11090.73 2849.08 o 7 19 0 4228.01 6464.87 2439.19 o 8 19 0 9086.94 12777.86 3198.58 o 9 19 0 719.37 2192.16 1447.41 o 10 19 0 2189.27 3498.68 2056.75 o 11 19 0 1440.38 2430.04 1670.65 o 6 20 0 11205.78 10779.66 3297.39 o 7 20 0 18040.73 17705.65 3901.24 o 8 20 0 2665.23 4201.34 2025.65 o 9 20 0 3515.12 3729.24 1862.79 o 10 20 0 5303.15 8582.01 3024.75 o -18 1 1 63.63 717.30 953.35 o -17 1 1 13.05 1593.42 656.88 o -16 1 1 523.32 1568.82 808.90 o -15 1 1 4235.43 4908.37 1162.87 o -14 1 1 6545.49 5934.07 1124.80 o -13 1 1 2547.82 2852.22 872.51 o -12 1 1 5336.57 4116.91 899.08 o -11 1 1 552.39 393.29 516.93 o -10 1 1 5509.06 4302.13 1000.01 o -9 1 1 5130.44 4437.87 927.75 o -8 1 1 1065.56 748.97 504.12 o -7 1 1 39243.55 28792.60 1950.43 o -6 1 1 308.05 377.28 326.42 o -5 1 1 25693.35 25933.94 1176.79 o -4 1 1 32037.54 27041.08 1243.77 o -3 1 1 49097.65 45801.52 2817.97 o -2 1 1 3598.30 4521.53 523.38 o 2 1 1 61.30 217.38 323.88 o 3 1 1 149359.14 152713.23 5474.92 o 4 1 1 2466.28 2161.58 476.95 o 5 1 1 36117.58 27970.03 3757.60 o 6 1 1 15640.23 13313.42 1212.70 o 7 1 1 2223.75 2472.76 646.97 o 8 1 1 103.53 1347.19 686.23 o 9 1 1 465.67 1098.64 763.05 o 10 1 1 11164.88 11755.97 1754.77 o 11 1 1 1646.55 3804.16 1066.34 o 12 1 1 40.12 760.45 892.05 o 13 1 1 8265.58 8526.47 1909.45 o 14 1 1 138.40 2051.51 1166.53 o 15 1 1 1278.66 2475.38 649.92 o 16 1 1 1.13 495.89 409.89 o 17 1 1 269.22 854.54 739.26 o -18 2 1 474.73 1427.28 731.94 o -17 2 1 1653.39 193.96 459.29 o -16 2 1 812.83 1005.20 761.33 o -15 2 1 1015.08 1737.41 775.01 o -14 2 1 14838.37 16182.35 1958.34 o -13 2 1 2767.52 3630.80 955.68 o -12 2 1 2031.23 2269.59 777.08 o -11 2 1 4097.26 4251.59 913.54 o -10 2 1 8670.01 6131.35 1354.83 o -9 2 1 3.59 489.93 285.75 o -8 2 1 7486.38 8228.11 1301.49 o -7 2 1 20082.95 17273.47 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2405.26 661.66 o -11 3 1 16057.76 14184.93 1869.71 o -10 3 1 7123.76 5501.73 859.31 o -9 3 1 69.75 1002.21 460.72 o -8 3 1 7227.01 6615.67 833.81 o -7 3 1 24115.79 24204.54 1795.71 o -6 3 1 4137.00 4438.67 590.11 o -5 3 1 12344.52 9221.64 764.80 o -4 3 1 98079.48 96793.98 5344.17 o -3 3 1 45058.60 44199.03 1493.37 o -2 3 1 7012.60 7207.99 493.12 o -1 3 1 5063.45 5319.25 392.84 o 0 3 1 4494.42 4825.32 691.68 o 1 3 1 2205.35 2551.59 292.02 o 2 3 1 26852.63 26847.71 1408.07 o 3 3 1 113191.58 107405.56 7840.92 o 4 3 1 14476.43 12976.69 1201.82 o 5 3 1 11158.32 9396.83 1346.77 o 6 3 1 29642.51 28583.03 2125.20 o 7 3 1 3335.23 4629.18 967.00 o 8 3 1 6290.28 7667.08 1888.41 o 9 3 1 1.74 146.82 480.34 o 10 3 1 24146.33 18662.67 1961.60 o 11 3 1 343.72 1482.87 648.20 o 12 3 1 197.60 730.72 623.98 o 13 3 1 9686.99 9387.21 2511.47 o 14 3 1 1007.17 1624.59 1835.34 o 15 3 1 1488.22 4519.73 1989.05 o 16 3 1 49.49 2118.97 1630.40 o 17 3 1 2829.67 3223.43 1217.64 o 18 3 1 431.43 1548.05 900.29 o -19 4 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