data_2019762 _cell_angle_alpha 90.000 _cell_angle_beta 102.173 _cell_angle_gamma 90.000 _cell_length_a 7.7074 _cell_length_b 12.4680 _cell_length_c 15.9344 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wq3078IIsup3.hkl _[local]_cod_data_source_block II _shelx_title ' susi11gm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.92 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 1 0 0 244.37 303.93 14.41 o 2 0 0 4856.16 5138.30 115.06 o 3 0 0 3168.51 3309.02 77.77 o 4 0 0 6130.72 6553.84 176.39 o 5 0 0 7648.76 7777.94 255.51 o 6 0 0 82.57 108.75 20.77 o 7 0 0 835.54 683.38 48.15 o 8 0 0 6659.88 6109.01 225.49 o 1 1 0 17860.60 17754.61 312.18 o 2 1 0 9318.79 9804.94 151.77 o 3 1 0 1299.43 1419.87 26.06 o 4 1 0 8028.42 8540.40 206.89 o 5 1 0 148.63 149.92 16.27 o 6 1 0 1127.55 1039.63 41.27 o 7 1 0 2549.80 2490.37 77.94 o 8 1 0 98.47 105.21 17.14 o 0 2 0 4180.77 5023.62 110.34 o 1 2 0 3503.02 3808.44 60.38 o 2 2 0 40553.87 41352.26 625.08 o 3 2 0 1047.73 1089.29 21.34 o 4 2 0 0.77 5.28 1.72 o 5 2 0 6784.73 6195.27 593.27 o 6 2 0 968.56 909.19 89.18 o 7 2 0 109.80 117.01 16.54 o 8 2 0 5159.41 4711.94 130.13 o 1 3 0 3352.93 3497.36 56.51 o 2 3 0 819.86 808.23 16.90 o 3 3 0 212.45 270.44 8.44 o 4 3 0 19.64 51.05 4.11 o 5 3 0 170.87 152.84 15.32 o 6 3 0 1109.48 1045.14 59.62 o 7 3 0 940.54 905.46 40.96 o 8 3 0 433.88 395.17 27.29 o 0 4 0 31619.17 33353.59 714.53 o 1 4 0 1528.76 1586.01 25.47 o 2 4 0 174.49 213.05 19.32 o 3 4 0 720.02 763.06 20.50 o 4 4 0 3124.59 3156.91 59.41 o 5 4 0 1118.04 1110.81 51.96 o 6 4 0 718.54 726.89 34.50 o 7 4 0 7.80 10.50 8.25 o 8 4 0 455.62 511.18 61.32 o 1 5 0 953.99 871.87 19.07 o 2 5 0 1318.31 1469.94 28.67 o 3 5 0 702.53 731.27 18.06 o 4 5 0 50.65 73.93 7.59 o 5 5 0 830.22 808.82 25.50 o 6 5 0 19.93 23.04 12.04 o 7 5 0 3.29 1.44 7.09 o 8 5 0 75.37 111.88 18.85 o 0 6 0 273.72 349.05 17.43 o 1 6 0 196.98 224.77 8.83 o 2 6 0 2655.11 2579.11 46.74 o 3 6 0 802.01 816.68 23.24 o 4 6 0 388.05 392.08 12.83 o 5 6 0 1239.71 1211.70 34.17 o 6 6 0 201.90 210.37 19.31 o 7 6 0 0.69 10.79 9.62 o 8 6 0 114.74 104.99 17.69 o 1 7 0 5131.56 4891.29 82.77 o 2 7 0 984.96 975.71 23.35 o 3 7 0 3241.23 3209.17 58.07 o 4 7 0 3927.62 3957.61 79.83 o 5 7 0 5.46 20.29 5.83 o 6 7 0 128.13 150.45 18.89 o 7 7 0 45.63 36.45 11.18 o 0 8 0 7264.36 7401.18 172.37 o 1 8 0 671.67 627.73 20.63 o 2 8 0 498.09 485.97 15.81 o 3 8 0 2175.13 2030.43 92.39 o 4 8 0 179.66 181.07 9.65 o 5 8 0 3711.35 3694.37 81.38 o 6 8 0 1211.55 1230.19 48.97 o 7 8 0 102.85 110.93 17.58 o 1 9 0 520.82 462.45 18.31 o 2 9 0 1310.34 1219.68 64.13 o 3 9 0 38.45 35.71 5.78 o 4 9 0 3054.96 3196.17 61.00 o 5 9 0 3076.83 3019.61 70.42 o 6 9 0 445.10 458.64 28.28 o 7 9 0 1896.48 1926.03 69.40 o 0 10 0 9273.38 9104.01 213.22 o 1 10 0 858.23 800.69 22.92 o 2 10 0 13.77 27.90 8.51 o 3 10 0 916.35 908.72 26.25 o 4 10 0 249.62 268.07 13.06 o 5 10 0 3550.99 3658.73 100.27 o 6 10 0 1316.03 1371.63 53.64 o 1 11 0 5926.69 5801.46 102.75 o 2 11 0 418.75 365.10 15.65 o 3 11 0 1610.05 1537.99 37.05 o 4 11 0 2687.20 2726.17 57.34 o 5 11 0 413.22 381.32 22.54 o 6 11 0 133.83 177.92 19.14 o 0 12 0 10835.54 11017.16 259.13 o 1 12 0 9.84 25.16 6.16 o 2 12 0 331.88 338.82 15.77 o 3 12 0 30.86 46.05 7.40 o 4 12 0 461.02 467.64 18.98 o 5 12 0 1646.21 1801.05 84.08 o 1 13 0 13.43 29.09 7.98 o 2 13 0 21.58 26.47 6.56 o 3 13 0 1047.95 1010.15 30.08 o 4 13 0 995.48 1059.76 35.06 o 0 14 0 1304.42 1229.77 49.61 o 1 14 0 162.87 173.26 17.02 o 2 14 0 1662.61 1723.00 43.18 o -9 1 1 676.96 566.53 34.50 o -8 1 1 32.45 46.96 12.36 o -7 1 1 20.24 28.92 8.83 o -6 1 1 384.35 368.45 22.61 o -5 1 1 53.61 69.68 11.28 o -4 1 1 55.72 72.48 6.47 o -3 1 1 10033.69 10578.84 174.56 o -2 1 1 645.39 662.74 13.36 o -1 1 1 2014.96 2173.89 35.04 o 0 1 1 0.88 33.76 4.65 o 1 1 1 235.91 203.69 8.98 o 2 1 1 4098.08 4355.86 80.52 o 3 1 1 3467.07 3701.89 71.78 o 4 1 1 23.33 54.09 10.85 o 5 1 1 683.18 696.75 30.60 o 6 1 1 3.50 12.66 7.23 o 7 1 1 994.31 969.13 67.06 o 8 1 1 2.42 17.00 9.03 o -8 2 1 11.96 33.08 22.75 o -7 2 1 88.26 85.80 24.82 o -6 2 1 1103.49 968.05 39.53 o -5 2 1 2918.74 2940.72 62.65 o -4 2 1 5451.94 5805.47 94.99 o -3 2 1 438.87 486.35 11.76 o -2 2 1 27556.42 27767.20 533.03 o -1 2 1 6233.09 6549.99 101.28 o 0 2 1 5476.19 5797.36 89.51 o 1 2 1 2296.22 2348.20 38.42 o 2 2 1 539.71 516.06 11.52 o 3 2 1 85.50 86.82 3.99 o 4 2 1 15.11 12.17 3.76 o 5 2 1 763.38 722.99 31.53 o 6 2 1 2863.54 2783.98 130.89 o 7 2 1 231.88 229.07 24.86 o 8 2 1 8.26 36.08 10.89 o -8 3 1 466.03 469.51 30.07 o -7 3 1 1219.48 1091.17 49.66 o -6 3 1 1332.28 1232.21 46.75 o -5 3 1 5289.16 5006.17 145.51 o -4 3 1 8780.39 8783.87 140.67 o -3 3 1 2889.37 2902.73 50.05 o -2 3 1 2777.22 2758.54 46.41 o -1 3 1 326.29 378.66 9.11 o 0 3 1 707.37 766.22 15.05 o 1 3 1 6356.74 6489.94 101.58 o 2 3 1 7779.25 8175.32 128.47 o 3 3 1 31.48 28.89 3.00 o 4 3 1 4251.26 4360.30 73.60 o 5 3 1 8118.30 8152.35 190.25 o 6 3 1 2503.81 2335.74 72.36 o 7 3 1 2511.13 2369.36 124.78 o 8 3 1 188.48 196.68 22.93 o -8 4 1 400.06 335.71 25.72 o -7 4 1 359.66 359.72 25.08 o -6 4 1 11398.65 11201.06 306.35 o -5 4 1 6938.31 7021.91 139.57 o -4 4 1 1.06 13.94 2.92 o -3 4 1 3558.45 3720.02 63.13 o -2 4 1 1003.06 1134.76 22.30 o -1 4 1 12641.28 12783.01 197.38 o 0 4 1 2804.10 2670.47 45.15 o 1 4 1 7536.55 8136.15 127.26 o 2 4 1 4976.15 5168.05 83.92 o 3 4 1 4983.21 5194.92 85.68 o 4 4 1 136.53 136.69 6.51 o 5 4 1 10040.66 10109.89 449.21 o 6 4 1 4375.86 4139.19 222.05 o 7 4 1 1.94 2.40 16.92 o 8 4 1 91.93 107.84 17.43 o -8 5 1 379.13 361.46 26.50 o -7 5 1 299.81 319.36 23.71 o -6 5 1 219.24 237.96 19.49 o -5 5 1 946.26 948.28 28.17 o -4 5 1 5419.96 5557.33 93.25 o -3 5 1 18543.54 18379.26 284.20 o -2 5 1 1287.84 1342.83 26.38 o -1 5 1 1390.83 1307.62 25.94 o 0 5 1 599.93 609.76 17.49 o 1 5 1 28940.97 29199.60 444.73 o 2 5 1 5345.90 4929.23 81.27 o 3 5 1 5951.52 5969.91 115.50 o 4 5 1 1903.02 1809.72 56.66 o 5 5 1 2308.25 2268.15 68.25 o 6 5 1 1037.32 1094.42 44.53 o 7 5 1 147.00 176.95 37.34 o 8 5 1 66.86 91.87 15.83 o -8 6 1 909.13 844.17 42.51 o -7 6 1 722.88 651.11 57.72 o -6 6 1 3656.37 3667.43 102.07 o -5 6 1 6081.15 6004.30 119.28 o -4 6 1 5669.28 5298.64 252.87 o -3 6 1 70.95 86.97 5.96 o -2 6 1 5634.12 5668.87 83.69 o -1 6 1 2238.39 2076.83 38.97 o 0 6 1 5466.00 5302.30 87.36 o 1 6 1 12597.22 12785.63 199.89 o 2 6 1 12450.88 12969.71 203.00 o 3 6 1 638.75 607.75 16.54 o 4 6 1 450.40 429.28 13.58 o 5 6 1 1834.00 1831.75 59.04 o 6 6 1 2489.79 2528.95 78.00 o 7 6 1 246.81 269.08 23.58 o 8 6 1 51.01 104.07 20.73 o -7 7 1 1649.17 1470.13 56.80 o -6 7 1 652.88 678.07 33.73 o -5 7 1 4510.38 4229.27 121.60 o -4 7 1 4231.83 4289.34 75.79 o -3 7 1 7507.10 7767.48 127.00 o -2 7 1 102.59 104.05 7.14 o -1 7 1 1107.44 1076.68 24.51 o 0 7 1 12.01 6.03 2.80 o 1 7 1 1946.85 1753.64 35.09 o 2 7 1 5705.57 5549.31 93.73 o 3 7 1 208.32 181.07 8.93 o 4 7 1 1059.13 1078.42 25.75 o 5 7 1 5885.35 5909.87 119.42 o 6 7 1 1121.32 1043.12 43.92 o 7 7 1 13.39 37.42 11.75 o -7 8 1 24.80 58.32 16.06 o -6 8 1 6005.81 5892.06 151.32 o -5 8 1 2354.73 2488.47 70.55 o -4 8 1 1103.41 1079.65 27.91 o -3 8 1 178.21 177.07 8.11 o -2 8 1 74.61 83.28 12.12 o -1 8 1 4254.21 4252.06 74.71 o 0 8 1 171.17 154.39 8.39 o 1 8 1 1057.23 989.59 24.03 o 2 8 1 365.58 327.85 12.70 o 3 8 1 195.53 193.30 9.62 o 4 8 1 1555.27 1526.75 33.70 o 5 8 1 2668.52 2505.31 60.14 o 6 8 1 1966.85 1964.97 146.65 o 7 8 1 114.30 144.39 19.65 o -7 9 1 42.73 62.41 18.17 o -6 9 1 13.69 20.75 9.29 o -5 9 1 598.57 624.12 24.20 o -4 9 1 649.66 603.90 18.98 o -3 9 1 3084.31 3049.30 58.74 o -2 9 1 23.45 30.06 5.42 o -1 9 1 959.82 843.25 36.46 o 0 9 1 756.72 746.12 22.87 o 1 9 1 1779.17 1777.49 37.85 o 2 9 1 295.37 277.29 12.70 o 3 9 1 957.44 910.11 28.05 o 4 9 1 37.57 51.96 6.57 o 5 9 1 1136.30 1122.01 34.76 o 6 9 1 2.03 13.79 8.71 o 7 9 1 723.34 677.51 36.84 o -6 10 1 447.18 509.23 30.18 o -5 10 1 34.62 37.92 7.33 o -4 10 1 884.60 929.00 34.18 o -3 10 1 1659.37 1642.03 37.75 o -2 10 1 338.77 303.64 13.61 o -1 10 1 466.48 460.41 18.98 o 0 10 1 160.76 161.35 10.13 o 1 10 1 0.37 9.55 10.16 o 2 10 1 2607.44 2495.91 51.23 o 3 10 1 117.69 118.59 9.92 o 4 10 1 11.65 20.02 5.62 o 5 10 1 182.20 198.49 13.87 o 6 10 1 19.64 49.29 20.87 o -6 11 1 99.27 121.63 17.39 o -5 11 1 215.22 216.50 22.72 o -4 11 1 581.64 592.01 20.80 o -3 11 1 636.59 680.64 30.58 o -2 11 1 989.23 956.89 24.52 o -1 11 1 1558.72 1465.73 35.54 o 0 11 1 448.27 441.60 17.13 o 1 11 1 201.42 206.80 11.78 o 2 11 1 83.50 81.43 8.92 o 3 11 1 432.96 401.15 16.80 o 4 11 1 181.37 215.86 12.67 o 5 11 1 390.80 459.17 23.21 o -5 12 1 19.15 30.12 10.55 o -4 12 1 49.29 59.70 8.25 o -3 12 1 709.74 744.99 24.09 o -2 12 1 1034.20 1064.96 29.37 o -1 12 1 197.42 207.41 12.46 o 0 12 1 5903.00 5872.59 105.48 o 1 12 1 28.30 30.80 6.40 o 2 12 1 12.11 10.74 4.95 o 3 12 1 34.90 58.43 8.40 o 4 12 1 994.57 1074.63 37.36 o 5 12 1 588.47 642.23 58.28 o -4 13 1 207.10 241.49 13.98 o -3 13 1 240.04 266.74 16.95 o -2 13 1 896.34 915.00 27.74 o -1 13 1 2965.81 3059.91 64.00 o 0 13 1 116.77 145.06 12.12 o 1 13 1 1288.05 1221.45 33.74 o 2 13 1 1572.27 1593.51 40.66 o 3 13 1 238.76 226.32 16.05 o 4 13 1 733.42 756.78 39.70 o -3 14 1 294.79 370.99 17.69 o -2 14 1 254.89 290.79 15.47 o -1 14 1 824.95 874.74 27.76 o 0 14 1 1469.41 1480.97 39.50 o 1 14 1 1673.05 1679.47 42.99 o 2 14 1 315.02 371.11 21.06 o -9 0 2 109.20 111.02 25.37 o -8 0 2 792.47 688.91 51.03 o -7 0 2 107.73 97.31 21.28 o -6 0 2 998.46 997.31 56.51 o -5 0 2 1684.78 1672.52 45.96 o -4 0 2 269.39 293.49 17.13 o -3 0 2 6864.36 7355.97 258.83 o -2 0 2 1617.95 1619.78 40.25 o -1 0 2 2871.82 2884.10 64.83 o 0 0 2 7073.44 8029.51 340.25 o 1 0 2 4678.49 4839.87 176.16 o 2 0 2 56.75 105.31 11.39 o 3 0 2 2546.00 2560.89 93.32 o 4 0 2 11496.67 11591.00 361.37 o 5 0 2 12369.29 12472.46 392.93 o 6 0 2 6104.46 5577.31 198.39 o 7 0 2 1108.72 1110.33 65.11 o 8 0 2 34.49 36.99 15.85 o -9 1 2 6017.35 5616.86 152.67 o -8 1 2 2358.20 2074.95 71.29 o -7 1 2 7.36 7.27 6.95 o -6 1 2 790.32 764.29 34.01 o -5 1 2 577.22 583.22 14.53 o -4 1 2 20037.12 20450.88 315.25 o -3 1 2 1479.35 1514.08 31.18 o -2 1 2 14.33 41.71 3.21 o -1 1 2 12439.89 13042.73 198.33 o 0 1 2 1326.53 1359.05 26.17 o 1 1 2 14876.53 15278.06 232.60 o 2 1 2 959.80 918.54 21.51 o 3 1 2 18.18 29.16 3.05 o 4 1 2 11281.92 11910.02 262.06 o 5 1 2 698.53 667.63 85.84 o 6 1 2 1539.75 1381.49 50.17 o 7 1 2 6846.01 6561.22 271.45 o 8 1 2 724.74 687.87 36.87 o -9 2 2 740.59 667.59 38.28 o -8 2 2 4261.44 4068.43 140.81 o -7 2 2 810.35 778.06 36.87 o -6 2 2 3.18 7.31 6.24 o -5 2 2 10375.67 10869.31 190.87 o -4 2 2 1972.50 1944.02 36.51 o -3 2 2 4725.87 4667.06 98.60 o -2 2 2 28115.40 28713.29 435.64 o -1 2 2 975.17 998.13 17.86 o 0 2 2 19219.10 19843.69 300.11 o 1 2 2 2741.64 2809.58 45.43 o 2 2 2 10434.30 11031.61 170.91 o 3 2 2 3439.89 3684.41 61.77 o 4 2 2 2884.17 2886.42 77.45 o 5 2 2 5441.47 5268.65 130.73 o 6 2 2 11889.64 11743.77 268.12 o 7 2 2 63.89 52.08 11.82 o 8 2 2 918.22 922.66 43.77 o -8 3 2 1254.64 1265.56 52.16 o -7 3 2 120.56 146.46 18.30 o -6 3 2 89.34 94.98 14.21 o -5 3 2 1334.60 1196.80 76.04 o -4 3 2 21675.62 22525.41 347.01 o -3 3 2 57.03 68.52 4.28 o -2 3 2 84.46 93.85 4.49 o -1 3 2 12898.26 12781.74 195.65 o 0 3 2 202.87 203.02 6.48 o 1 3 2 242.15 266.63 7.23 o 2 3 2 589.92 528.81 12.47 o 3 3 2 2746.74 3057.98 53.12 o 4 3 2 3524.77 3698.13 75.37 o 5 3 2 51.95 41.18 9.59 o 6 3 2 9.27 22.23 11.06 o 7 3 2 7112.27 7017.73 334.93 o 8 3 2 13.38 39.51 12.10 o -8 4 2 347.66 323.00 47.82 o -7 4 2 500.70 516.20 29.93 o -6 4 2 212.94 244.11 19.16 o -5 4 2 1.90 17.45 8.88 o -4 4 2 4089.81 4278.80 86.63 o -3 4 2 30.38 64.34 4.69 o -2 4 2 2486.47 2433.39 42.23 o -1 4 2 2100.61 2124.30 37.06 o 0 4 2 9989.16 10434.06 161.72 o 1 4 2 373.58 388.35 9.87 o 2 4 2 41.42 44.73 3.61 o 3 4 2 37.62 62.62 4.87 o 4 4 2 7122.07 7336.62 149.11 o 5 4 2 571.16 527.46 26.70 o 6 4 2 1094.70 1092.29 83.16 o 7 4 2 694.68 664.10 34.87 o 8 4 2 4.01 12.34 8.50 o -8 5 2 0.00 11.02 9.68 o -7 5 2 509.32 521.77 30.58 o -6 5 2 4609.95 4388.75 116.38 o -5 5 2 316.78 301.23 17.29 o -4 5 2 244.61 271.89 10.14 o -3 5 2 10.64 18.68 3.46 o -2 5 2 487.52 489.85 12.74 o -1 5 2 2087.95 2106.80 37.88 o 0 5 2 119.78 95.53 5.82 o 1 5 2 723.03 793.41 18.14 o 2 5 2 3697.32 3957.02 66.80 o 3 5 2 533.20 476.49 13.57 o 4 5 2 256.52 244.76 12.21 o 5 5 2 1933.06 1907.99 60.56 o 6 5 2 0.07 8.54 7.15 o 7 5 2 4.30 19.03 9.13 o 8 5 2 204.68 261.19 41.57 o -8 6 2 156.89 158.39 21.45 o -7 6 2 16.12 20.09 9.30 o -6 6 2 1571.46 1449.06 52.73 o -5 6 2 391.64 368.32 18.15 o -4 6 2 485.62 445.70 15.84 o -3 6 2 74.49 96.74 6.19 o -2 6 2 1017.07 1022.25 19.95 o -1 6 2 57.09 53.10 4.52 o 0 6 2 5134.31 5028.12 83.29 o 1 6 2 1312.11 1272.54 26.48 o 2 6 2 3667.99 3635.70 62.85 o 3 6 2 1329.53 1299.24 28.07 o 4 6 2 33.29 37.37 4.95 o 5 6 2 6.19 8.79 6.22 o 6 6 2 99.94 108.79 23.05 o 7 6 2 105.58 122.70 17.83 o -8 7 2 439.23 400.48 28.59 o -7 7 2 375.11 346.45 24.98 o -6 7 2 61.12 74.22 19.77 o -5 7 2 89.68 93.72 9.39 o -4 7 2 531.85 527.66 16.05 o -3 7 2 3730.08 3731.27 65.93 o -2 7 2 2.47 2.07 3.05 o -1 7 2 4451.82 4369.01 75.22 o 0 7 2 567.11 587.81 16.15 o 1 7 2 10749.98 10714.82 170.56 o 2 7 2 1186.69 1029.79 24.24 o 3 7 2 56.55 70.58 9.98 o 4 7 2 591.42 535.15 19.98 o 5 7 2 47.73 62.46 11.71 o 6 7 2 197.86 216.68 19.75 o 7 7 2 7.86 13.07 8.76 o -7 8 2 624.75 587.78 33.72 o -6 8 2 487.82 538.09 29.97 o -5 8 2 3688.86 3645.69 80.32 o -4 8 2 50.20 39.75 5.70 o -3 8 2 337.90 327.52 12.68 o -2 8 2 53.45 59.28 6.40 o -1 8 2 154.17 142.88 8.38 o 0 8 2 4103.83 3962.93 70.06 o 1 8 2 973.49 915.97 22.92 o 2 8 2 120.05 113.70 7.74 o 3 8 2 1711.36 1689.60 47.49 o 4 8 2 67.50 86.97 9.38 o 5 8 2 894.75 981.76 41.90 o 6 8 2 2089.49 2036.47 68.29 o 7 8 2 49.71 69.47 14.56 o -7 9 2 267.31 330.24 24.96 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