data_2020322 _cell_angle_alpha 90.000 _cell_angle_beta 104.840 _cell_angle_gamma 90.000 _cell_length_a 14.4127 _cell_length_b 10.8942 _cell_length_c 20.2348 _exptl_crystal_F_000 2400.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file sk3607Isup2.hkl _cod_data_source_block I _shelx_title ' pw0708 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 740.78 _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 1501.46 969.80 54.13 o 4 0 0 1254.75 1390.77 40.81 o 6 0 0 64964.01 81787.95 2906.69 o 8 0 0 15383.41 14721.25 491.79 o 10 0 0 95.03 56.66 72.94 o 12 0 0 36806.25 42962.25 1534.99 o 14 0 0 6954.93 7954.78 456.92 o 16 0 0 3498.55 3903.99 218.37 o 1 1 0 299.44 -1.98 1.98 o 2 1 0 2352.75 1998.22 266.08 o 3 1 0 38.38 216.69 20.58 o 4 1 0 485.99 511.88 17.17 o 5 1 0 22348.33 24510.95 699.43 o 6 1 0 903.31 581.58 29.99 o 7 1 0 12913.33 12415.41 1166.97 o 8 1 0 65470.37 72585.41 1772.05 o 9 1 0 305.13 342.39 17.23 o 10 1 0 3585.56 4384.65 134.19 o 11 1 0 11617.72 13211.14 513.43 o 12 1 0 1336.14 1325.36 61.07 o 13 1 0 3190.23 3550.18 185.34 o 14 1 0 22509.29 25822.26 1312.03 o 15 1 0 0.32 29.36 79.82 o 16 1 0 925.37 799.89 72.93 o 17 1 0 13.41 30.85 46.59 o 0 2 0 14302.92 10801.81 463.34 o 1 2 0 140.46 105.11 17.29 o 2 2 0 71.68 132.97 12.95 o 3 2 0 121124.47 127914.03 4266.25 o 4 2 0 1313.01 1110.27 42.82 o 5 2 0 4184.55 3761.69 154.85 o 6 2 0 175596.45 202201.41 9364.44 o 7 2 0 3309.57 2664.77 102.79 o 8 2 0 7220.37 7294.98 277.31 o 9 2 0 164.43 180.15 53.09 o 10 2 0 621.59 688.87 24.72 o 11 2 0 7754.98 8767.89 380.47 o 12 2 0 9322.10 11877.22 583.87 o 13 2 0 565.48 523.74 48.88 o 14 2 0 306.60 353.15 134.87 o 15 2 0 5834.99 7668.45 410.13 o 16 2 0 2137.55 1992.24 138.54 o 1 3 0 712.87 639.37 33.78 o 2 3 0 571.62 605.26 53.43 o 3 3 0 17.43 45.57 8.01 o 4 3 0 6528.64 5990.46 477.47 o 5 3 0 7907.83 7718.39 395.16 o 6 3 0 0.43 16.11 16.10 o 7 3 0 9814.79 10915.56 343.10 o 8 3 0 19.91 84.25 16.91 o 9 3 0 137.83 169.20 21.98 o 10 3 0 5498.39 6114.46 217.30 o 11 3 0 19474.86 21698.48 1718.48 o 12 3 0 0.52 -1.04 42.21 o 13 3 0 7157.92 6861.03 441.62 o 14 3 0 147.12 301.83 59.57 o 15 3 0 106.10 134.68 51.55 o 16 3 0 2357.57 1977.97 249.56 o 0 4 0 79591.88 84758.78 3758.57 o 1 4 0 24.00 55.76 14.33 o 2 4 0 48.04 10.82 16.08 o 3 4 0 18800.90 22669.88 839.04 o 4 4 0 382.55 305.17 17.12 o 5 4 0 152.77 144.40 18.12 o 6 4 0 107985.89 110301.98 3368.24 o 7 4 0 988.19 783.21 41.96 o 8 4 0 3738.20 3709.32 141.83 o 9 4 0 6304.17 8808.14 968.21 o 10 4 0 5240.18 5252.29 143.68 o 11 4 0 1203.20 1226.62 46.62 o 12 4 0 4662.11 5094.65 477.10 o 13 4 0 57.87 42.62 30.81 o 14 4 0 48.05 98.01 60.08 o 15 4 0 1223.87 1191.46 95.88 o 16 4 0 739.11 522.66 167.44 o 1 5 0 5380.68 4848.57 241.82 o 2 5 0 73.90 145.25 16.59 o 3 5 0 207.85 220.73 36.59 o 4 5 0 581.65 673.82 28.80 o 5 5 0 123.52 185.41 13.54 o 6 5 0 218.55 257.42 15.21 o 7 5 0 57.29 70.67 26.13 o 8 5 0 8131.62 8114.42 381.50 o 9 5 0 212.02 145.94 25.07 o 10 5 0 26553.00 29197.86 899.06 o 11 5 0 1797.44 1670.13 91.38 o 12 5 0 45.37 57.82 22.97 o 13 5 0 8.89 64.98 28.72 o 14 5 0 3137.98 3200.52 237.82 o 15 5 0 208.30 72.69 52.80 o 0 6 0 138114.56 130259.37 3696.10 o 1 6 0 2.89 -1.97 14.02 o 2 6 0 2971.20 2314.28 84.82 o 3 6 0 219763.00 216430.41 4527.96 o 4 6 0 4.25 4.68 27.15 o 5 6 0 1713.33 1560.34 59.92 o 6 6 0 18952.67 20647.39 666.40 o 7 6 0 145.85 124.41 17.12 o 8 6 0 34.48 28.13 21.71 o 9 6 0 25907.49 28108.71 894.75 o 10 6 0 358.46 247.45 19.69 o 11 6 0 2244.35 1906.55 81.32 o 12 6 0 3677.76 3414.89 250.01 o 13 6 0 610.19 671.64 50.81 o 14 6 0 1554.15 1667.18 151.58 o 15 6 0 387.89 377.15 53.67 o 1 7 0 1754.95 1813.42 59.56 o 2 7 0 21377.07 21672.55 471.78 o 3 7 0 232.13 185.91 14.83 o 4 7 0 2146.28 1923.29 84.49 o 5 7 0 10317.19 9929.37 265.52 o 6 7 0 37.96 16.88 25.40 o 7 7 0 2082.56 2099.42 140.64 o 8 7 0 156.70 206.69 30.76 o 9 7 0 634.39 560.60 30.37 o 10 7 0 463.14 579.67 45.29 o 11 7 0 19494.90 20293.62 847.25 o 12 7 0 122.71 133.34 43.97 o 13 7 0 4058.85 4336.03 328.04 o 14 7 0 137.68 260.97 69.51 o 0 8 0 109461.03 113650.55 2869.09 o 1 8 0 1739.04 1295.80 72.18 o 2 8 0 1817.12 1622.46 67.22 o 3 8 0 63251.61 74215.41 2279.08 o 4 8 0 327.13 344.29 21.98 o 5 8 0 25.76 52.98 24.93 o 6 8 0 968.58 974.83 36.19 o 7 8 0 593.62 434.15 31.12 o 8 8 0 2695.91 2350.46 230.75 o 9 8 0 32491.84 33953.78 1552.62 o 10 8 0 385.90 324.23 28.32 o 11 8 0 2156.07 1867.21 150.31 o 12 8 0 17298.80 17676.84 1094.66 o 13 8 0 61.53 -53.47 53.47 o 1 9 0 3908.80 3944.06 112.06 o 2 9 0 2639.85 2514.64 112.29 o 3 9 0 0.50 45.30 22.02 o 4 9 0 5776.65 6126.31 207.55 o 5 9 0 93.83 105.51 21.56 o 6 9 0 5.10 -9.00 35.44 o 7 9 0 100.27 120.53 28.87 o 8 9 0 8146.44 7857.51 438.48 o 9 9 0 172.28 142.82 25.11 o 10 9 0 12.00 110.53 25.44 o 11 9 0 5045.75 5120.38 234.55 o 12 9 0 75.90 -9.40 104.60 o 0 10 0 75.57 205.25 32.50 o 1 10 0 205.81 174.97 17.08 o 2 10 0 5.16 87.04 20.05 o 3 10 0 2515.84 2904.53 110.45 o 4 10 0 295.48 245.15 30.46 o 5 10 0 109.72 118.36 23.44 o 6 10 0 30869.54 32124.80 935.41 o 7 10 0 1.77 49.42 71.77 o 8 10 0 1499.39 1029.77 79.51 o 9 10 0 3883.30 3974.43 149.82 o 10 10 0 365.24 244.38 73.39 o 11 10 0 150.16 120.75 40.96 o 1 11 0 3356.50 3208.47 102.62 o 2 11 0 751.37 655.87 74.96 o 3 11 0 14.43 93.53 35.09 o 4 11 0 920.30 1034.73 99.75 o 5 11 0 21.56 78.14 32.43 o 6 11 0 2.50 37.78 56.41 o 7 11 0 2269.15 2441.85 99.45 o 8 11 0 3660.35 3924.47 224.76 o 9 11 0 0.28 38.98 31.81 o 0 12 0 1883.19 1875.95 93.54 o 1 12 0 1208.00 1014.87 98.64 o 2 12 0 136.96 154.67 29.93 o 3 12 0 3800.52 4362.83 233.11 o 4 12 0 22.92 0.87 41.08 o 5 12 0 9.13 -43.24 43.24 o 6 12 0 22449.40 26420.33 1169.48 o 7 12 0 332.83 407.91 79.93 o 1 13 0 6365.13 6375.95 292.05 o 2 13 0 445.43 451.06 57.76 o 3 13 0 0.00 19.39 48.47 o 4 13 0 55.08 105.17 33.91 o -17 0 1 421.32 605.55 95.42 o -15 0 1 3746.73 4192.09 299.11 o -13 0 1 694.26 1133.12 75.24 o -11 0 1 10086.74 10791.71 680.79 o -9 0 1 32944.76 34963.88 1406.85 o -7 0 1 1880.18 1674.20 72.02 o -5 0 1 4081.35 4830.67 211.03 o -3 0 1 10721.47 6868.18 3222.28 o 3 0 1 653.25 702.89 29.36 o 5 0 1 762.70 574.98 29.96 o 7 0 1 109578.00 122321.52 4721.17 o 9 0 1 15021.40 17742.09 1007.42 o 11 0 1 927.82 988.15 64.23 o 13 0 1 57315.84 66965.13 2980.98 o 15 0 1 928.97 597.30 94.50 o -17 1 1 10.23 -50.77 57.34 o -16 1 1 18926.81 20829.84 717.90 o -15 1 1 426.25 566.70 193.14 o -14 1 1 812.31 908.21 206.90 o -13 1 1 5.49 -1.10 76.61 o -12 1 1 3521.77 3805.40 213.78 o -11 1 1 917.48 1096.07 43.94 o -10 1 1 49963.40 59895.92 1240.74 o -9 1 1 5005.07 4954.02 213.28 o -8 1 1 373.71 235.13 24.06 o -7 1 1 58288.20 73470.93 1859.72 o -6 1 1 4053.80 3765.25 123.06 o -5 1 1 416.67 478.29 30.21 o -4 1 1 6875.71 8237.63 326.24 o -3 1 1 456.70 323.15 16.17 o -2 1 1 1036.99 737.31 229.10 o 0 1 1 51.00 -3.57 3.57 o 1 1 1 9.20 -4.61 4.61 o 3 1 1 135.94 189.16 18.70 o 4 1 1 2077.19 2061.91 47.19 o 5 1 1 172869.16 202957.30 6024.83 o 6 1 1 3531.54 3666.35 84.69 o 7 1 1 9668.05 8896.56 239.97 o 8 1 1 13305.38 16784.57 341.80 o 9 1 1 1490.05 1405.66 103.95 o 10 1 1 1304.45 1129.57 61.05 o 11 1 1 4988.29 6382.28 157.82 o 12 1 1 62.21 57.87 73.86 o 13 1 1 9852.64 11712.34 441.10 o 14 1 1 20957.45 23904.21 692.00 o 15 1 1 91.02 89.90 48.64 o 16 1 1 2159.11 2271.09 132.12 o -17 2 1 69.31 113.23 65.83 o -16 2 1 23.99 -8.84 47.25 o -15 2 1 190.95 221.74 88.08 o -14 2 1 5498.54 5212.12 284.12 o -13 2 1 650.00 759.54 58.41 o -12 2 1 17107.67 19440.68 1562.97 o -11 2 1 1574.55 1630.55 59.38 o -10 2 1 296.36 379.11 17.97 o -9 2 1 1714.76 1949.65 63.66 o -8 2 1 29888.15 34861.75 1256.49 o -7 2 1 333.77 247.15 27.31 o -6 2 1 42698.20 40699.00 2862.96 o -5 2 1 7417.35 7119.46 638.44 o -4 2 1 30.84 22.29 15.32 o -3 2 1 133.94 154.74 8.50 o -2 2 1 5453.23 3990.55 493.28 o -1 2 1 45.01 223.81 35.77 o 0 2 1 1.29 51.96 25.54 o 1 2 1 2046.40 1639.69 212.67 o 2 2 1 50.51 61.82 9.92 o 3 2 1 13.32 37.82 10.43 o 4 2 1 948.06 830.74 22.01 o 5 2 1 1.61 18.54 23.23 o 6 2 1 2375.50 2745.27 96.33 o 7 2 1 12479.25 13187.30 379.39 o 8 2 1 294.94 250.66 23.51 o 9 2 1 1036.30 1219.25 50.19 o 10 2 1 16646.43 17951.67 549.45 o 11 2 1 17.23 -14.39 43.97 o 12 2 1 5992.38 6670.32 282.94 o 13 2 1 22757.79 26956.86 1005.29 o 14 2 1 444.49 446.98 68.81 o 15 2 1 173.26 213.78 68.81 o 16 2 1 2656.27 2947.39 148.18 o -16 3 1 22824.40 25495.83 1310.66 o -15 3 1 983.84 1006.95 127.07 o -14 3 1 623.95 568.35 86.25 o -13 3 1 2182.19 2828.09 162.71 o -12 3 1 2419.43 3015.57 336.22 o -11 3 1 1065.85 1067.22 36.58 o -10 3 1 19373.54 22828.91 986.61 o -9 3 1 1186.10 1216.58 34.90 o -8 3 1 9281.80 8372.45 284.68 o -7 3 1 66.72 364.81 68.12 o -6 3 1 10115.54 8325.46 481.51 o -5 3 1 3229.14 2456.12 111.94 o -4 3 1 154060.53 153153.61 6734.90 o -3 3 1 34.98 51.16 21.44 o -2 3 1 2.23 3.49 9.03 o -1 3 1 6091.49 8256.38 254.91 o 0 3 1 485.74 418.76 17.14 o 1 3 1 881.13 672.13 22.09 o 2 3 1 5018.78 4902.85 197.73 o 3 3 1 155.03 162.80 15.44 o 4 3 1 1288.05 1305.75 54.80 o 5 3 1 971.85 1040.59 45.63 o 6 3 1 3.27 2.15 10.50 o 7 3 1 3.30 -11.49 12.02 o 8 3 1 235482.03 254500.73 9519.13 o 9 3 1 121.91 112.58 21.27 o 10 3 1 3945.62 4465.27 177.85 o 11 3 1 1692.04 1552.57 57.83 o 12 3 1 3878.13 4376.39 196.98 o 13 3 1 274.08 235.97 37.89 o 14 3 1 3745.24 4093.30 519.77 o 15 3 1 68.74 76.22 47.57 o 16 3 1 0.79 -23.45 43.35 o -16 4 1 7.42 36.71 107.35 o -15 4 1 4073.22 3592.88 436.27 o -14 4 1 178.80 128.44 66.61 o -13 4 1 2.03 -8.76 55.97 o -12 4 1 8285.87 9884.98 874.44 o -11 4 1 17502.36 19712.55 1234.81 o -10 4 1 0.41 27.00 24.91 o -9 4 1 18748.63 19762.55 1217.86 o -8 4 1 15917.85 17903.11 943.97 o -7 4 1 4.27 -7.45 23.32 o -6 4 1 24570.12 23723.68 1866.39 o -5 4 1 29296.65 29979.71 1247.99 o -4 4 1 3.05 -4.18 31.52 o -3 4 1 1090.10 943.31 112.17 o -2 4 1 3080.70 2408.43 148.40 o -1 4 1 47.71 23.45 19.63 o 0 4 1 6690.76 5122.73 478.23 o 1 4 1 1334.25 1184.30 25.27 o 2 4 1 163.11 132.45 13.11 o 3 4 1 1896.21 1611.71 88.27 o 4 4 1 1340.43 1325.56 71.91 o 5 4 1 378.55 274.02 14.38 o 6 4 1 508.77 479.84 33.38 o 7 4 1 336.55 387.06 30.92 o 8 4 1 26.43 59.60 18.36 o 9 4 1 1218.83 1242.66 51.52 o 10 4 1 14.59 80.43 20.22 o 11 4 1 480.75 457.73 27.24 o 12 4 1 4064.77 4598.60 152.61 o 13 4 1 2400.16 2472.87 84.94 o 14 4 1 3.92 25.02 54.55 o 15 4 1 2657.07 2835.16 153.00 o 16 4 1 453.01 589.27 63.91 o -16 5 1 21079.53 20297.59 1695.09 o -15 5 1 17.54 38.79 41.00 o -14 5 1 3.23 105.32 28.05 o -13 5 1 947.72 1296.10 81.88 o -12 5 1 872.22 919.23 38.87 o -11 5 1 1053.64 1099.20 93.65 o -10 5 1 102.18 324.90 42.05 o -9 5 1 6328.15 5993.41 236.92 o -8 5 1 1899.35 2142.09 119.03 o -7 5 1 13702.46 15023.89 680.54 o -6 5 1 257.03 218.91 14.16 o -5 5 1 3116.51 2322.90 154.12 o -4 5 1 146352.81 142528.53 3156.75 o -3 5 1 155.03 157.16 25.62 o -2 5 1 1573.61 1259.20 88.22 o -1 5 1 272041.31 239125.05 4416.34 o 0 5 1 208.62 307.30 16.75 o 1 5 1 349.66 278.68 14.61 o 2 5 1 15850.03 18690.76 460.52 o 3 5 1 496.41 377.12 15.31 o 4 5 1 2596.25 2346.25 58.93 o 5 5 1 53933.54 62159.64 1772.77 o 6 5 1 1902.26 1736.78 91.39 o 7 5 1 398.65 301.58 16.89 o 8 5 1 92366.70 106336.53 3374.47 o 9 5 1 1780.67 1467.50 46.84 o 10 5 1 1857.88 1791.50 73.76 o 11 5 1 30.09 33.94 20.38 o 12 5 1 384.40 341.72 30.32 o 13 5 1 1206.29 1220.84 62.63 o 14 5 1 9211.36 10636.57 618.74 o 15 5 1 1460.68 1293.59 118.82 o -15 6 1 1921.07 1503.79 119.28 o -14 6 1 331.16 425.57 58.14 o -13 6 1 1.41 8.08 31.39 o -12 6 1 2088.48 1733.12 110.30 o -11 6 1 8726.82 8892.20 249.07 o -10 6 1 190.98 119.57 17.18 o -9 6 1 16406.11 17481.32 718.95 o -8 6 1 13059.51 12613.31 575.68 o -7 6 1 239.53 303.11 33.47 o -6 6 1 136.64 192.92 20.11 o -5 6 1 1525.33 1381.59 83.64 o -4 6 1 371.60 328.66 22.16 o -3 6 1 32.63 90.01 20.23 o -2 6 1 1494.97 1216.13 42.13 o -1 6 1 0.11 15.20 23.72 o 0 6 1 543.88 485.00 30.08 o 1 6 1 9304.59 7991.26 477.95 o 2 6 1 118.70 33.93 17.51 o 3 6 1 7876.48 8661.77 294.41 o 4 6 1 24426.09 23850.32 477.04 o 5 6 1 0.36 19.49 13.29 o 6 6 1 141.76 159.62 15.22 o 7 6 1 243.23 229.94 34.10 o 8 6 1 1206.93 988.50 66.00 o 9 6 1 4549.42 5317.30 163.05 o 10 6 1 25236.06 27571.37 748.83 o 11 6 1 283.37 452.39 105.05 o 12 6 1 3592.70 3583.06 153.33 o 13 6 1 186.49 211.83 46.90 o 14 6 1 3.79 29.67 34.53 o 15 6 1 3805.80 3416.30 246.81 o -14 7 1 1657.31 1852.38 320.21 o -13 7 1 1434.75 1555.87 249.56 o -12 7 1 2364.58 2187.23 158.71 o -11 7 1 32.54 92.31 45.42 o -10 7 1 14888.28 16035.75 685.99 o -9 7 1 1085.04 971.25 85.64 o -8 7 1 10.47 47.62 37.88 o -7 7 1 11570.56 12503.28 510.63 o -6 7 1 452.81 424.58 40.49 o -5 7 1 7.13 33.51 18.60 o -4 7 1 6053.98 7920.64 302.24 o -3 7 1 1509.61 1373.82 61.27 o -2 7 1 0.41 22.06 14.15 o -1 7 1 1355.30 1675.41 66.41 o 0 7 1 2060.92 1470.52 97.37 o 1 7 1 3160.44 2537.75 127.40 o 2 7 1 346774.31 321442.16 12913.41 o 3 7 1 855.88 801.25 48.87 o 4 7 1 1076.38 1000.71 62.33 o 5 7 1 1594.70 1811.09 61.14 o 6 7 1 138.13 95.20 22.82 o 7 7 1 291.07 216.52 27.98 o 8 7 1 21071.24 24097.00 739.92 o 9 7 1 469.86 387.15 24.14 o 10 7 1 4224.88 3602.13 145.33 o 11 7 1 9844.54 11286.99 594.75 o 12 7 1 141.04 154.56 31.78 o 13 7 1 55.38 4.86 62.35 o 14 7 1 3497.84 3448.31 269.53 o -13 8 1 23.00 -5.22 102.30 o -12 8 1 7139.11 7144.28 676.20 o -11 8 1 2779.55 2411.01 178.46 o -10 8 1 1031.92 1032.35 62.11 o -9 8 1 4300.18 4366.23 169.78 o -8 8 1 101.50 106.04 38.93 o -7 8 1 420.55 396.26 23.59 o -6 8 1 10307.29 10468.26 370.08 o -5 8 1 4791.25 5107.06 191.14 o -4 8 1 173.30 186.44 27.63 o -3 8 1 6319.69 5668.77 185.12 o -2 8 1 779.09 703.65 31.59 o -1 8 1 45.39 68.55 18.47 o 0 8 1 6024.06 5476.72 386.90 o 1 8 1 4997.96 4920.14 187.45 o 2 8 1 12.38 25.93 20.27 o 3 8 1 2546.29 2526.13 80.35 o 4 8 1 375.74 521.55 21.34 o 5 8 1 103.16 89.96 26.43 o 6 8 1 655.64 760.84 46.77 o 7 8 1 11161.90 11626.04 306.31 o 8 8 1 3.14 44.08 32.18 o 9 8 1 2970.85 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