data_2240789 _cell_angle_alpha 90.000 _cell_angle_beta 93.900 _cell_angle_gamma 90.000 _cell_length_a 10.8581 _cell_length_b 7.1145 _cell_length_c 25.9978 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file pk2550Isup2.hkl _cod_data_source_block I _shelx_title ' SMOCL in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.81 _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 30264.92 31809.81 308.59 o 4 0 0 23.31 -0.91 6.36 o 6 0 0 11770.06 11589.66 285.49 o 8 0 0 26328.21 25734.85 372.54 o 10 0 0 3288.20 3372.62 107.27 o 12 0 0 1961.70 2000.25 66.83 o 14 0 0 905.98 828.60 55.88 o 1 1 0 100.89 64.04 6.31 o 2 1 0 30078.95 32062.13 195.42 o 3 1 0 223.73 201.58 4.47 o 4 1 0 44.88 55.25 4.44 o 5 1 0 691.45 618.50 9.50 o 6 1 0 496.01 397.66 19.55 o 7 1 0 527.01 588.75 29.11 o 8 1 0 329.85 362.31 19.05 o 9 1 0 319.94 343.32 20.46 o 10 1 0 768.75 781.54 29.52 o 11 1 0 30.31 85.95 21.16 o 12 1 0 167.20 169.05 24.75 o 13 1 0 19.19 113.35 27.19 o 14 1 0 120.14 83.21 28.17 o 0 2 0 221666.09 200795.98 6163.06 o 1 2 0 1137.48 1125.14 22.04 o 2 2 0 3698.39 3583.10 33.87 o 3 2 0 2397.83 2408.66 18.68 o 4 2 0 1671.08 1470.45 14.04 o 5 2 0 21.73 22.21 5.07 o 6 2 0 8219.80 8220.70 79.27 o 7 2 0 658.79 584.46 15.64 o 8 2 0 17932.08 17710.84 217.86 o 9 2 0 917.42 895.76 29.12 o 10 2 0 4047.99 4065.45 62.24 o 11 2 0 293.35 274.91 24.70 o 12 2 0 1757.90 1724.22 45.86 o 13 2 0 2.10 23.47 24.86 o 14 2 0 641.70 554.61 42.65 o 1 3 0 804.72 801.64 30.84 o 2 3 0 1413.62 1343.31 16.76 o 3 3 0 7.14 8.39 5.58 o 4 3 0 20.00 27.58 3.98 o 5 3 0 5695.99 5637.54 44.46 o 6 3 0 255.11 280.51 12.11 o 7 3 0 4.84 38.64 11.34 o 8 3 0 734.48 713.80 22.39 o 9 3 0 401.46 405.17 21.90 o 10 3 0 177.21 203.10 20.30 o 11 3 0 105.96 166.36 21.98 o 12 3 0 17.78 43.33 27.47 o 13 3 0 99.98 148.99 42.40 o 0 4 0 24114.06 23730.96 644.74 o 1 4 0 1005.68 1136.55 43.64 o 2 4 0 5396.86 5432.89 55.88 o 3 4 0 4233.90 4390.28 59.35 o 4 4 0 9161.79 9118.10 85.50 o 5 4 0 178.92 134.78 13.68 o 6 4 0 4147.90 3960.77 47.28 o 7 4 0 375.47 332.73 27.60 o 8 4 0 6060.89 5964.31 105.07 o 9 4 0 264.91 271.15 24.33 o 10 4 0 2147.04 2256.49 70.65 o 11 4 0 186.66 125.23 80.85 o 12 4 0 916.20 931.00 59.11 o 13 4 0 34.74 72.78 43.62 o 1 5 0 199.13 196.56 32.74 o 2 5 0 1638.59 1590.52 22.17 o 3 5 0 78.85 55.39 18.62 o 4 5 0 121.04 154.09 12.05 o 5 5 0 473.52 492.17 26.82 o 6 5 0 946.97 842.64 27.11 o 7 5 0 59.64 101.77 21.78 o 8 5 0 105.14 165.11 25.21 o 9 5 0 67.41 120.18 49.06 o 10 5 0 32.79 2.47 34.52 o 11 5 0 1.88 32.58 36.60 o 12 5 0 22.71 -27.59 41.74 o 0 6 0 4656.93 4372.54 158.24 o 1 6 0 139.55 205.90 38.54 o 2 6 0 1366.17 1399.39 19.71 o 3 6 0 158.95 127.40 10.00 o 4 6 0 2379.34 2315.21 49.85 o 5 6 0 277.46 280.86 35.67 o 6 6 0 964.02 866.15 35.09 o 7 6 0 291.30 324.62 27.40 o 8 6 0 1439.98 1454.45 47.44 o 9 6 0 249.02 237.19 61.78 o 10 6 0 438.15 473.69 44.75 o 11 6 0 79.29 33.40 40.09 o 1 7 0 8.89 70.59 39.17 o 2 7 0 363.71 263.53 36.82 o 3 7 0 37.59 88.18 39.60 o 4 7 0 7.69 20.17 20.98 o 5 7 0 2.28 51.43 53.66 o 6 7 0 87.53 86.49 29.81 o 7 7 0 61.96 95.77 31.99 o 8 7 0 62.44 66.44 28.75 o 9 7 0 8.29 -8.13 35.17 o 0 8 0 1004.03 1092.16 103.58 o 1 8 0 284.04 320.88 53.55 o 2 8 0 205.46 310.08 53.92 o 3 8 0 149.86 170.75 49.45 o 4 8 0 526.48 478.16 114.48 o 5 8 0 189.48 200.36 47.23 o 6 8 0 376.25 375.23 39.61 o 7 8 0 264.29 261.94 34.90 o 1 9 0 8.42 132.13 55.88 o 2 9 0 26.27 98.11 78.13 o 3 9 0 0.58 141.72 85.39 o 4 9 0 0.10 158.07 89.03 o -13 0 1 120.02 126.21 37.19 o -11 0 1 189.90 236.43 35.31 o -9 0 1 18.30 21.80 20.56 o -7 0 1 353.49 323.20 40.88 o -5 0 1 1550.26 1467.22 23.85 o -3 0 1 7672.85 7364.91 76.24 o 3 0 1 23121.71 24257.73 238.64 o 5 0 1 3718.14 3969.97 48.44 o 7 0 1 1245.38 1127.75 37.20 o 9 0 1 47.54 100.12 23.74 o 11 0 1 2378.72 2340.11 68.68 o 13 0 1 366.36 356.70 42.91 o -14 1 1 3.75 9.61 27.43 o -13 1 1 1213.86 1213.19 42.68 o -12 1 1 3.46 32.24 22.19 o -11 1 1 1933.86 1810.05 42.67 o -10 1 1 99.47 138.05 19.26 o -9 1 1 663.93 695.07 26.93 o -8 1 1 5.02 24.37 14.01 o -7 1 1 9342.43 9555.23 106.12 o -6 1 1 3733.64 3785.79 48.43 o -5 1 1 19671.32 19453.20 135.07 o -4 1 1 422.29 407.42 6.47 o -3 1 1 4745.80 4587.17 30.65 o -2 1 1 10114.97 10186.68 66.67 o -1 1 1 11927.18 9833.63 419.07 o 0 1 1 557.50 411.84 12.86 o 1 1 1 58566.46 48167.66 1245.27 o 2 1 1 8668.60 8995.50 57.91 o 3 1 1 6881.54 7015.04 48.35 o 4 1 1 22.52 1.59 3.92 o 5 1 1 1107.80 997.95 12.14 o 6 1 1 39.14 47.50 6.98 o 7 1 1 9276.08 8956.33 92.93 o 8 1 1 175.08 173.36 16.28 o 9 1 1 5463.92 5483.16 72.51 o 10 1 1 2.98 98.72 19.72 o 11 1 1 1484.63 1454.75 39.04 o 12 1 1 58.59 115.09 24.46 o 13 1 1 1209.67 1138.35 45.09 o 14 1 1 2.98 31.61 27.18 o -14 2 1 6.38 11.73 31.43 o -13 2 1 352.17 338.48 30.67 o -12 2 1 3.02 32.13 22.24 o -11 2 1 481.54 442.96 26.93 o -10 2 1 5.95 50.32 17.95 o -9 2 1 54.14 84.00 17.44 o -8 2 1 2557.57 2622.77 90.79 o -7 2 1 227.39 220.87 16.45 o -6 2 1 181.39 210.95 9.72 o -5 2 1 1477.53 1423.85 14.64 o -4 2 1 7837.85 7981.87 55.01 o -3 2 1 512.27 481.41 6.69 o -2 2 1 1943.98 2080.36 19.24 o -1 2 1 1276.85 1466.02 19.85 o 0 2 1 18788.39 19000.88 253.91 o 1 2 1 6295.42 7305.83 101.69 o 2 2 1 187.04 219.92 5.61 o 3 2 1 6265.95 6404.18 43.92 o 4 2 1 787.93 758.14 10.12 o 5 2 1 4721.60 4790.31 39.00 o 6 2 1 1058.28 1053.39 18.90 o 7 2 1 35.56 35.44 9.19 o 8 2 1 69.82 183.30 29.11 o 9 2 1 291.25 345.83 21.54 o 10 2 1 74.43 177.45 20.72 o 11 2 1 1046.52 1089.01 37.02 o 12 2 1 26.10 60.10 22.46 o 13 2 1 144.90 183.69 27.86 o 14 2 1 49.73 59.76 39.73 o -13 3 1 743.30 674.66 53.78 o -12 3 1 5.15 19.95 26.66 o -11 3 1 1000.36 1013.20 36.36 o -10 3 1 525.38 519.44 30.35 o -9 3 1 812.40 832.64 28.49 o -8 3 1 648.27 751.22 24.82 o -7 3 1 5727.93 5731.10 66.66 o -6 3 1 1204.50 1216.91 20.52 o -5 3 1 4186.82 4189.78 34.64 o -4 3 1 200.38 199.42 6.87 o -3 3 1 5836.95 5570.39 58.85 o -2 3 1 12600.35 12817.04 125.57 o -1 3 1 7713.85 7618.73 154.67 o 0 3 1 3754.79 3998.19 88.14 o 1 3 1 20835.40 21236.77 404.43 o 2 3 1 3963.74 4008.70 42.12 o 3 3 1 5613.48 5585.05 53.12 o 4 3 1 560.28 539.14 9.30 o 5 3 1 6483.45 6393.49 51.42 o 6 3 1 496.48 433.11 14.20 o 7 3 1 3779.21 3722.48 46.78 o 8 3 1 27.59 32.70 12.73 o 9 3 1 1703.65 1743.61 32.77 o 10 3 1 78.83 109.44 19.56 o 11 3 1 1266.78 1244.14 39.08 o 12 3 1 60.41 88.51 37.75 o 13 3 1 1005.66 974.76 127.20 o -13 4 1 176.40 207.37 48.17 o -12 4 1 30.07 40.50 37.75 o -11 4 1 49.64 27.29 34.03 o -10 4 1 29.51 63.59 30.83 o -9 4 1 1.14 28.59 19.33 o -8 4 1 528.31 613.53 30.77 o -7 4 1 735.00 691.79 33.00 o -6 4 1 2.59 25.75 14.08 o -5 4 1 440.40 440.05 14.88 o -4 4 1 221.40 222.33 10.26 o -3 4 1 117.63 95.71 13.39 o -2 4 1 230.09 160.85 17.35 o -1 4 1 2828.74 2826.26 73.27 o 0 4 1 4858.06 4661.59 106.16 o 1 4 1 340.13 452.39 49.06 o 2 4 1 1440.04 1466.84 18.92 o 3 4 1 148.82 121.95 7.37 o 4 4 1 108.39 90.11 8.78 o 5 4 1 3338.90 3419.16 42.02 o 6 4 1 89.21 157.51 15.36 o 7 4 1 1811.72 1745.28 44.38 o 8 4 1 4.68 70.84 19.99 o 9 4 1 66.14 60.48 18.42 o 10 4 1 53.12 98.61 32.74 o 11 4 1 377.86 400.77 41.74 o 12 4 1 97.42 84.61 41.74 o -12 5 1 42.90 -2.62 40.45 o -11 5 1 637.17 620.60 48.83 o -10 5 1 161.11 132.69 33.33 o -9 5 1 1084.63 1164.43 63.60 o -8 5 1 268.39 316.25 28.43 o -7 5 1 3424.90 3525.89 64.99 o -6 5 1 20.88 -15.41 15.41 o -5 5 1 1434.24 1308.14 26.42 o -4 5 1 117.71 122.80 11.22 o -3 5 1 4996.80 4635.09 51.91 o -2 5 1 117.12 91.42 17.05 o -1 5 1 3514.50 3477.08 89.37 o 0 5 1 677.23 758.51 42.71 o 1 5 1 2070.72 2027.99 64.23 o 2 5 1 144.65 90.20 11.69 o 3 5 1 2015.46 2150.74 26.12 o 4 5 1 14.82 6.92 10.43 o 5 5 1 7264.60 7143.64 76.41 o 6 5 1 77.21 87.57 17.83 o 7 5 1 2494.60 2299.21 51.08 o 8 5 1 243.10 248.14 26.67 o 9 5 1 384.39 416.09 31.91 o 10 5 1 54.58 43.54 34.62 o 11 5 1 726.47 668.60 50.06 o 12 5 1 17.78 15.67 43.02 o -11 6 1 42.17 67.39 41.62 o -10 6 1 24.48 17.39 36.99 o -9 6 1 44.27 44.62 32.04 o -8 6 1 201.26 235.36 32.04 o -7 6 1 264.32 295.00 27.40 o -6 6 1 0.06 23.18 20.27 o -5 6 1 166.33 241.48 21.29 o -4 6 1 38.55 95.62 24.13 o -3 6 1 235.55 226.93 21.10 o -2 6 1 24.34 10.23 17.19 o -1 6 1 2432.69 2209.39 40.21 o 0 6 1 0.92 88.10 36.60 o 1 6 1 38.08 67.70 34.62 o 2 6 1 282.59 309.55 12.97 o 3 6 1 66.03 65.86 8.51 o 4 6 1 10.35 36.27 18.88 o 5 6 1 228.96 281.21 23.23 o 6 6 1 66.64 85.17 21.31 o 7 6 1 629.01 633.27 34.41 o 8 6 1 2.64 49.64 26.28 o 9 6 1 37.37 38.13 28.63 o 10 6 1 48.74 47.72 36.60 o 11 6 1 44.04 4.03 40.87 o -9 7 1 175.23 96.11 42.70 o -8 7 1 159.96 101.50 33.33 o -7 7 1 757.70 852.38 58.65 o -6 7 1 35.38 51.41 29.68 o -5 7 1 418.31 446.59 40.65 o -4 7 1 214.68 261.60 30.68 o -3 7 1 930.17 804.86 80.57 o -2 7 1 55.16 115.37 41.11 o -1 7 1 691.38 757.26 56.91 o 0 7 1 660.20 734.09 54.60 o 1 7 1 784.97 875.15 58.94 o 2 7 1 136.59 197.37 15.34 o 3 7 1 559.50 580.78 43.28 o 4 7 1 100.07 82.30 33.53 o 5 7 1 1333.14 1261.98 66.65 o 6 7 1 53.35 72.74 32.56 o 7 7 1 1001.44 916.54 42.16 o 8 7 1 112.81 118.68 30.71 o 9 7 1 139.30 177.41 38.29 o -7 8 1 4.58 -26.36 30.99 o -6 8 1 4.42 -5.85 26.13 o -5 8 1 31.50 52.64 36.82 o -4 8 1 33.54 70.91 29.96 o -3 8 1 60.99 130.73 50.13 o -2 8 1 31.53 133.36 58.14 o -1 8 1 303.23 313.59 65.41 o 0 8 1 0.71 119.82 48.62 o 1 8 1 35.02 131.30 48.62 o 2 8 1 76.08 184.61 48.77 o 3 8 1 65.25 165.34 70.86 o 4 8 1 58.08 82.25 42.70 o 5 8 1 122.17 137.95 50.93 o 6 8 1 123.83 130.68 26.95 o 7 8 1 187.50 201.66 31.58 o -2 9 1 10.60 83.58 76.31 o -1 9 1 254.08 317.97 90.85 o 0 9 1 106.19 141.72 85.40 o 1 9 1 415.82 499.68 92.67 o 2 9 1 13.95 69.04 76.31 o 3 9 1 216.94 345.22 89.03 o 4 9 1 31.21 139.90 81.76 o -14 0 2 135.43 131.24 41.79 o -12 0 2 1222.73 1221.39 58.20 o -10 0 2 2579.86 2433.55 66.19 o -8 0 2 784.85 774.42 35.18 o -6 0 2 2895.66 3038.69 58.50 o -4 0 2 44181.90 45882.36 447.07 o -2 0 2 157.27 209.18 5.45 o 2 0 2 70287.61 70072.17 686.22 o 4 0 2 8972.32 8871.81 93.75 o 6 0 2 143.09 136.57 17.85 o 8 0 2 7603.69 7093.59 121.00 o 10 0 2 4732.69 4371.12 91.31 o 12 0 2 744.05 829.54 50.74 o 14 0 2 255.08 265.01 44.20 o -14 1 2 30.68 7.18 26.88 o -13 1 2 16.42 18.64 24.88 o -12 1 2 978.79 925.30 36.76 o -11 1 2 2.79 32.49 19.01 o -10 1 2 3344.03 3280.89 54.73 o -9 1 2 186.42 154.83 18.14 o -8 1 2 6496.04 6447.44 78.71 o -7 1 2 125.37 111.61 13.58 o -6 1 2 420.58 489.65 16.76 o -5 1 2 1748.06 1617.05 16.75 o -4 1 2 1584.15 1473.91 13.78 o -3 1 2 159.21 172.66 4.44 o -2 1 2 55869.17 57359.20 405.46 o -1 1 2 192.40 176.77 4.81 o 0 1 2 5529.15 4009.44 202.11 o 1 1 2 642.50 600.91 8.93 o 2 1 2 1932.70 1906.47 15.43 o 3 1 2 826.50 838.07 9.24 o 4 1 2 23434.14 23268.53 152.80 o 5 1 2 3521.52 3523.10 30.39 o 6 1 2 11066.45 11471.67 106.94 o 7 1 2 56.29 68.38 8.25 o 8 1 2 22.54 10.74 6.80 o 9 1 2 26.85 88.87 16.53 o 10 1 2 3570.41 3482.72 56.36 o 11 1 2 1.58 47.04 20.07 o 12 1 2 1944.06 1868.96 57.71 o 13 1 2 49.25 72.02 25.74 o 14 1 2 562.83 609.32 38.13 o -14 2 2 133.02 71.56 34.74 o -13 2 2 3.34 13.40 24.74 o -12 2 2 536.35 589.18 31.31 o -11 2 2 32.16 60.44 20.43 o -10 2 2 968.27 981.06 31.74 o -9 2 2 420.93 436.34 22.45 o -8 2 2 1852.38 1858.96 35.80 o -7 2 2 3014.97 2995.10 43.38 o -6 2 2 2099.94 2022.66 24.23 o -5 2 2 690.00 629.26 10.83 o -4 2 2 13163.86 13717.26 91.26 o -3 2 2 106.12 114.25 4.21 o -2 2 2 3.24 16.13 3.04 o -1 2 2 13624.45 13926.03 153.91 o 0 2 2 27619.91 28302.46 374.99 o 1 2 2 2035.00 2062.55 22.28 o 2 2 2 10422.92 10856.54 83.70 o 3 2 2 6492.53 6851.56 48.38 o 4 2 2 1674.88 1607.40 15.39 o 5 2 2 15.19 16.62 5.59 o 6 2 2 940.66 914.90 17.79 o 7 2 2 708.08 707.60 17.74 o 8 2 2 7962.55 7741.22 78.71 o 9 2 2 51.57 85.39 13.29 o 10 2 2 2855.21 2741.94 49.84 o 11 2 2 119.11 171.40 22.08 o 12 2 2 1092.60 1089.05 41.59 o 13 2 2 29.12 94.56 26.01 o -13 3 2 42.44 55.55 39.17 o -12 3 2 965.79 874.46 43.31 o -11 3 2 10.18 34.50 23.07 o -10 3 2 796.32 793.43 30.55 o -9 3 2 270.90 295.91 19.63 o -8 3 2 2482.35 2477.42 40.80 o -7 3 2 728.60 693.00 21.46 o -6 3 2 1434.98 1259.59 19.28 o -5 3 2 2007.50 2143.99 20.99 o -4 3 2 3549.80 3443.19 29.75 o -3 3 2 2455.46 2341.26 28.72 o -2 3 2 9792.87 9896.68 97.68 o -1 3 2 4.04 6.66 11.71 o 0 3 2 10623.12 10490.35 240.04 o 1 3 2 11858.98 12218.72 166.80 o 2 3 2 2373.33 2238.83 23.22 o 3 3 2 1939.53 1833.13 22.15 o 4 3 2 298.71 227.09 7.10 o 5 3 2 467.43 422.89 10.60 o 6 3 2 2789.80 2736.70 33.22 o 7 3 2 816.14 832.92 21.33 o 8 3 2 595.02 678.87 22.84 o 9 3 2 173.55 196.18 16.56 o 10 3 2 1926.87 1992.67 45.91 o 11 3 2 61.66 109.45 22.03 o 12 3 2 617.92 594.35 48.62 o 13 3 2 93.13 131.29 44.31 o -13 4 2 27.41 14.51 39.04 o -12 4 2 363.87 312.93 44.91 o -11 4 2 5.82 15.26 32.04 o -10 4 2 480.40 467.56 38.55 o -9 4 2 957.02 808.47 33.33 o -8 4 2 3024.41 2906.14 91.58 o -7 4 2 2023.71 2020.53 46.32 o -6 4 2 1944.52 1975.07 28.03 o -5 4 2 527.77 465.15 15.20 o -4 4 2 2197.13 2102.47 26.35 o -3 4 2 2.32 2.21 6.36 o -2 4 2 1130.04 1058.11 15.18 o -1 4 2 8977.95 8920.69 128.98 o 0 4 2 21225.54 20321.68 393.31 o 1 4 2 3541.89 3472.68 84.18 o 2 4 2 1170.20 1104.01 18.98 o 3 4 2 899.06 912.56 15.27 o 4 4 2 1212.85 1157.31 20.29 o 5 4 2 118.99 158.84 12.02 o 6 4 2 2965.99 2988.83 40.64 o 7 4 2 423.28 397.56 24.93 o 8 4 2 3477.65 3202.01 97.81 o 9 4 2 27.88 4.37 22.71 o 10 4 2 260.01 233.76 33.40 o 11 4 2 0.42 -26.35 34.69 o 12 4 2 537.99 577.58 78.13 o -12 5 2 549.19 445.72 50.74 o -11 5 2 6.70 -2.96 34.40 o -10 5 2 385.91 392.10 58.14 o -9 5 2 13.92 24.19 56.32 o -8 5 2 1047.90 952.60 46.21 o -7 5 2 469.87 522.53 29.07 o -6 5 2 707.92 703.92 23.46 o -5 5 2 169.36 182.07 16.93 o -4 5 2 672.70 777.62 16.93 o -3 5 2 47.94 9.49 7.63 o -2 5 2 513.17 482.06 20.21 o -1 5 2 7.17 11.97 7.05 o 0 5 2 3312.46 3346.38 89.31 o 1 5 2 1252.06 1175.75 51.21 o 2 5 2 1664.46 1561.15 25.79 o 3 5 2 555.97 517.57 13.23 o 4 5 2 466.02 370.42 17.78 o 5 5 2 31.38 79.46 18.40 o 6 5 2 2765.41 2821.06 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