data_2019909 _cell_angle_alpha 90.000 _cell_angle_beta 100.020 _cell_angle_gamma 90.000 _cell_length_a 10.3186 _cell_length_b 15.0292 _cell_length_c 9.9536 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file wq3086Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.51 _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 2 0 0 30436.64 30384.17 527.49 o 3 0 0 381.64 345.66 12.31 o 4 0 0 7066.41 7232.47 104.84 o 5 0 0 18715.00 18309.53 259.19 o 6 0 0 175.23 220.17 25.06 o 7 0 0 9682.07 9640.67 184.39 o 8 0 0 586.48 595.71 32.94 o 9 0 0 1616.71 1580.85 68.76 o 10 0 0 219.20 252.22 26.41 o 11 0 0 151.98 128.05 26.94 o 12 0 0 371.88 364.06 37.51 o 13 0 0 133.56 231.71 40.30 o 2 1 0 4.41 17.11 7.63 o 3 1 0 7338.43 7716.27 66.40 o 4 1 0 274.89 262.86 10.81 o 5 1 0 262.84 260.45 11.05 o 6 1 0 7958.79 7753.57 98.78 o 7 1 0 542.53 520.71 19.62 o 8 1 0 238.41 192.82 15.67 o 9 1 0 61.28 46.69 11.99 o 10 1 0 533.00 536.69 30.18 o 11 1 0 288.75 334.00 26.49 o 12 1 0 0.12 3.37 11.89 o 13 1 0 148.25 116.07 21.06 o 1 2 0 589.39 569.59 17.21 o 2 2 0 39.12 69.64 5.59 o 3 2 0 1483.28 1584.00 20.16 o 4 2 0 4.17 11.77 7.80 o 5 2 0 4.20 13.10 10.32 o 6 2 0 299.70 316.45 16.76 o 7 2 0 2.48 -1.23 6.62 o 8 2 0 0.46 -6.92 8.63 o 9 2 0 110.52 98.54 13.98 o 10 2 0 34.33 60.65 14.49 o 11 2 0 311.32 346.88 24.76 o 12 2 0 1.68 0.85 14.35 o 13 2 0 27.55 30.77 16.22 o 1 3 0 5128.16 5055.46 45.40 o 2 3 0 15183.01 15442.33 134.19 o 3 3 0 12920.63 12397.79 131.44 o 4 3 0 3110.73 3111.49 39.20 o 5 3 0 3174.26 3178.37 45.10 o 6 3 0 4037.41 4001.10 59.10 o 7 3 0 241.92 257.18 20.36 o 8 3 0 819.45 852.76 34.83 o 9 3 0 117.21 141.75 15.07 o 10 3 0 2152.00 2097.06 55.55 o 11 3 0 494.11 466.15 43.92 o 12 3 0 12.44 2.67 11.75 o 13 3 0 96.55 97.19 20.70 o 0 4 0 18269.43 18133.27 235.75 o 1 4 0 1817.78 1645.32 22.36 o 2 4 0 161.47 116.16 18.86 o 3 4 0 5630.31 5277.70 61.75 o 4 4 0 16805.96 16294.68 154.41 o 5 4 0 4367.46 4373.64 58.92 o 6 4 0 52.62 44.93 7.59 o 7 4 0 1808.27 1706.05 36.30 o 8 4 0 0.00 17.49 12.10 o 9 4 0 2102.38 2092.44 52.72 o 10 4 0 151.64 181.01 18.93 o 11 4 0 216.23 194.99 22.98 o 12 4 0 59.02 58.64 16.42 o 1 5 0 212.96 269.96 20.09 o 2 5 0 209.64 169.15 10.86 o 3 5 0 1487.80 1448.36 26.97 o 4 5 0 77.46 70.61 7.40 o 5 5 0 322.71 317.90 12.96 o 6 5 0 2531.86 2579.73 44.33 o 7 5 0 424.99 450.71 29.31 o 8 5 0 19.26 54.76 11.69 o 9 5 0 46.80 54.06 13.50 o 10 5 0 431.05 408.00 24.26 o 11 5 0 0.15 -5.72 12.46 o 12 5 0 101.40 70.91 18.26 o 0 6 0 5733.84 5709.60 79.39 o 1 6 0 2111.31 2070.15 60.54 o 2 6 0 6189.87 6296.98 79.63 o 3 6 0 0.74 17.55 10.38 o 4 6 0 3588.03 3642.47 49.35 o 5 6 0 4568.26 4468.59 63.89 o 6 6 0 273.07 313.69 19.83 o 7 6 0 304.10 283.22 15.48 o 8 6 0 86.25 84.60 12.51 o 9 6 0 242.92 248.15 20.06 o 10 6 0 187.29 217.43 19.99 o 11 6 0 79.59 58.76 19.63 o 12 6 0 46.07 68.95 22.65 o 1 7 0 12395.07 12441.25 136.54 o 2 7 0 4246.21 4417.99 64.49 o 3 7 0 6964.82 6784.78 96.03 o 4 7 0 4031.27 4032.50 69.31 o 5 7 0 5654.88 5628.00 78.43 o 6 7 0 5702.57 5515.31 87.53 o 7 7 0 249.67 264.96 17.94 o 8 7 0 855.52 838.92 27.96 o 9 7 0 50.93 79.80 14.14 o 10 7 0 1053.59 1004.77 37.92 o 11 7 0 302.40 337.62 24.53 o 12 7 0 45.80 24.40 18.93 o 0 8 0 16889.37 17358.12 236.14 o 1 8 0 1881.33 1850.00 28.42 o 2 8 0 5029.42 5365.82 80.64 o 3 8 0 2583.42 2595.92 49.43 o 4 8 0 8422.75 8407.59 129.62 o 5 8 0 894.97 834.75 23.77 o 6 8 0 44.46 71.19 15.95 o 7 8 0 1520.28 1481.49 38.51 o 8 8 0 2.02 1.62 9.28 o 9 8 0 1442.34 1374.38 42.72 o 10 8 0 0.20 -13.77 13.77 o 11 8 0 221.40 299.02 31.57 o 12 8 0 0.98 -3.99 20.52 o 1 9 0 408.31 398.05 17.02 o 2 9 0 54.06 57.48 7.79 o 3 9 0 431.28 440.62 22.14 o 4 9 0 36.48 83.18 20.63 o 5 9 0 49.98 27.57 19.74 o 6 9 0 77.57 131.84 19.77 o 7 9 0 598.41 578.41 30.47 o 8 9 0 276.01 230.78 17.95 o 9 9 0 0.75 9.10 17.37 o 10 9 0 9.68 27.16 18.12 o 11 9 0 24.36 15.54 17.22 o 0 10 0 4600.54 4501.50 88.58 o 1 10 0 1822.33 1788.70 32.76 o 2 10 0 4035.90 4033.19 59.16 o 3 10 0 112.80 131.20 13.67 o 4 10 0 1316.41 1345.02 39.65 o 5 10 0 4099.13 4119.21 147.48 o 6 10 0 28.10 35.76 17.55 o 7 10 0 1347.24 1398.70 50.79 o 8 10 0 165.64 209.54 19.38 o 9 10 0 780.33 711.98 43.74 o 10 10 0 5.75 2.25 13.54 o 11 10 0 158.33 195.93 27.78 o 1 11 0 8060.22 8292.10 110.11 o 2 11 0 251.10 257.05 20.66 o 3 11 0 397.44 422.10 40.08 o 4 11 0 4126.87 4054.60 69.40 o 5 11 0 637.14 671.60 27.64 o 6 11 0 3755.78 3609.85 74.39 o 7 11 0 26.77 19.49 10.43 o 8 11 0 714.59 750.68 39.98 o 9 11 0 34.65 14.72 26.97 o 10 11 0 198.19 161.23 28.71 o 0 12 0 1572.11 1481.67 45.59 o 1 12 0 24.01 35.07 8.84 o 2 12 0 89.43 111.99 14.89 o 3 12 0 53.51 105.81 23.77 o 4 12 0 1.27 48.37 28.39 o 5 12 0 119.37 155.33 15.63 o 6 12 0 14.24 35.50 12.36 o 7 12 0 454.14 419.55 31.92 o 8 12 0 111.41 153.37 23.31 o 9 12 0 41.95 52.69 28.17 o 10 12 0 2.80 2.92 15.98 o 1 13 0 206.74 200.18 15.14 o 2 13 0 244.09 240.81 21.38 o 3 13 0 7.61 29.47 12.58 o 4 13 0 497.02 520.23 27.57 o 5 13 0 306.73 320.84 20.95 o 6 13 0 109.97 114.50 20.36 o 7 13 0 12.97 5.65 17.79 o 8 13 0 39.48 56.35 19.86 o 9 13 0 0.60 -6.09 17.86 o 0 14 0 2416.41 2253.67 69.51 o 1 14 0 1771.19 1828.11 41.13 o 2 14 0 2619.39 2646.62 57.00 o 3 14 0 184.10 169.80 38.59 o 4 14 0 1512.76 1568.36 61.38 o 5 14 0 1652.27 1734.10 59.06 o 6 14 0 126.10 122.04 23.87 o 7 14 0 363.87 354.12 31.25 o 8 14 0 0.93 7.47 15.85 o 9 14 0 373.44 388.87 39.04 o 1 15 0 1755.04 1682.16 43.72 o 2 15 0 238.02 257.09 23.77 o 3 15 0 794.37 739.32 40.30 o 4 15 0 377.90 328.48 28.71 o 5 15 0 1055.59 1074.84 47.28 o 6 15 0 144.62 147.18 22.47 o 7 15 0 13.40 42.79 20.91 o 8 15 0 322.37 314.12 83.88 o 0 16 0 5.98 13.39 14.84 o 1 16 0 13.64 13.16 10.51 o 2 16 0 134.51 144.15 14.64 o 3 16 0 23.76 20.86 15.49 o 4 16 0 2.83 7.61 16.45 o 5 16 0 6.36 12.88 15.20 o 6 16 0 27.87 11.26 23.33 o 7 16 0 1.65 5.72 14.24 o 1 17 0 865.79 883.91 42.69 o 2 17 0 90.65 81.73 22.79 o 3 17 0 203.03 209.55 28.28 o 4 17 0 99.01 100.04 20.79 o 5 17 0 77.92 89.60 22.68 o 6 17 0 412.83 498.01 45.82 o 0 18 0 946.47 894.33 77.43 o 1 18 0 165.69 177.81 30.60 o 2 18 0 987.26 893.86 60.47 o 3 18 0 46.52 24.95 17.54 o 4 18 0 346.70 355.54 31.37 o 5 18 0 642.19 679.23 46.10 o 1 19 0 107.44 164.90 30.67 o 2 19 0 75.13 61.55 28.06 o 3 19 0 112.34 95.52 28.14 o -13 1 1 0.92 8.90 13.64 o -12 1 1 393.08 405.80 27.27 o -11 1 1 783.60 756.93 50.80 o -10 1 1 11.12 0.92 9.20 o -9 1 1 499.35 485.72 21.29 o -8 1 1 1.95 -3.89 8.72 o -7 1 1 6271.84 6226.78 88.96 o -6 1 1 482.60 473.09 14.62 o -5 1 1 582.95 549.53 13.58 o -4 1 1 3939.08 3838.59 41.27 o -3 1 1 3324.96 3286.58 31.28 o -2 1 1 3243.23 3154.19 23.61 o 1 1 1 1730.92 1734.20 36.51 o 2 1 1 1220.22 1316.31 15.97 o 3 1 1 6432.47 6246.82 59.76 o 4 1 1 1251.85 1242.47 20.86 o 5 1 1 6802.62 6553.15 80.83 o 6 1 1 43.43 110.02 34.03 o 7 1 1 854.40 812.34 24.40 o 8 1 1 75.94 76.79 22.93 o 9 1 1 2192.89 2155.64 54.59 o 10 1 1 352.94 331.55 21.78 o 11 1 1 33.63 35.57 14.58 o 12 1 1 73.26 57.82 17.02 o -13 2 1 97.56 125.06 21.41 o -12 2 1 76.41 56.17 15.86 o -11 2 1 20.74 59.67 25.88 o -10 2 1 1318.96 1278.08 38.14 o -9 2 1 1.45 15.06 12.44 o -8 2 1 1920.77 1921.45 41.91 o -7 2 1 551.15 591.48 19.48 o -6 2 1 13330.81 13503.87 152.58 o -5 2 1 10677.05 10430.32 109.49 o -4 2 1 4218.17 4263.70 58.30 o -3 2 1 1593.88 1447.16 21.55 o -2 2 1 6309.33 6291.50 70.04 o -1 2 1 74808.13 65168.31 479.69 o 0 2 1 997.23 1015.96 12.87 o 1 2 1 21097.89 20783.70 119.61 o 2 2 1 10532.66 10553.56 117.61 o 3 2 1 39938.35 40999.01 495.84 o 4 2 1 9189.81 9185.39 95.34 o 5 2 1 154.59 160.72 9.84 o 6 2 1 7559.17 7398.43 100.28 o 7 2 1 331.86 285.68 18.98 o 8 2 1 4160.19 4036.99 75.35 o 9 2 1 206.28 217.27 18.41 o 10 2 1 891.06 813.10 33.17 o 11 2 1 159.19 154.15 21.47 o 12 2 1 31.60 65.49 20.46 o -13 3 1 106.10 138.87 29.29 o -12 3 1 170.66 211.73 23.14 o -11 3 1 402.76 364.39 24.44 o -10 3 1 193.02 169.67 17.41 o -9 3 1 0.72 36.94 29.03 o -8 3 1 547.57 565.55 21.95 o -7 3 1 1501.51 1484.12 32.16 o -6 3 1 1536.39 1552.48 29.67 o -5 3 1 1480.74 1386.97 23.95 o -4 3 1 5262.08 5483.26 70.78 o -3 3 1 13279.21 13533.79 104.87 o -2 3 1 1958.09 2084.84 34.13 o -1 3 1 12970.41 12969.81 86.41 o 0 3 1 7466.69 7240.62 83.43 o 1 3 1 529.54 558.15 8.82 o 2 3 1 3408.69 3451.46 34.96 o 3 3 1 731.64 742.20 17.21 o 4 3 1 2502.22 2560.26 35.80 o 5 3 1 5679.14 5472.44 71.55 o 6 3 1 67.07 77.51 10.66 o 7 3 1 989.05 972.36 40.53 o 8 3 1 118.95 113.24 13.94 o 9 3 1 909.75 870.24 30.37 o 10 3 1 11.53 22.21 14.07 o 11 3 1 6.49 12.37 12.97 o 12 3 1 128.65 156.89 21.59 o -13 4 1 3.09 19.94 20.02 o -12 4 1 2.19 15.99 13.60 o -11 4 1 4.57 0.13 15.40 o -10 4 1 470.01 484.46 24.38 o -9 4 1 99.97 137.46 14.89 o -8 4 1 1537.96 1561.88 39.47 o -7 4 1 17.11 18.85 8.00 o -6 4 1 81.90 80.90 15.00 o -5 4 1 2605.28 2868.72 49.97 o -4 4 1 249.38 276.59 13.44 o -3 4 1 6997.94 7090.22 73.85 o -2 4 1 8982.56 8988.03 79.65 o -1 4 1 3072.02 3123.88 42.85 o 0 4 1 148.56 166.97 5.73 o 1 4 1 804.16 875.46 12.90 o 2 4 1 235.24 214.18 9.41 o 3 4 1 261.06 224.10 8.41 o 4 4 1 9322.86 9120.61 101.00 o 5 4 1 1472.36 1481.64 27.91 o 6 4 1 10.30 17.98 13.19 o 7 4 1 170.26 173.15 13.91 o 8 4 1 31.70 43.40 10.83 o 9 4 1 52.86 88.60 15.04 o 10 4 1 228.98 268.23 22.68 o 11 4 1 28.82 44.21 15.32 o 12 4 1 50.48 13.76 13.65 o -12 5 1 236.55 238.12 27.18 o -11 5 1 921.53 927.31 37.42 o -10 5 1 12.97 24.69 12.51 o -9 5 1 997.16 932.07 30.88 o -8 5 1 103.02 112.90 12.86 o -7 5 1 4784.27 4594.76 71.95 o -6 5 1 2096.61 2066.36 35.74 o -5 5 1 2208.62 2264.04 35.16 o -4 5 1 9718.65 9859.00 98.81 o -3 5 1 8788.02 8995.08 80.16 o -2 5 1 26158.25 26546.82 186.89 o -1 5 1 818.97 839.81 12.30 o 0 5 1 7726.49 7740.65 125.32 o 1 5 1 1781.92 1782.88 22.17 o 2 5 1 834.87 779.06 23.49 o 3 5 1 7632.92 7462.11 80.12 o 4 5 1 7324.34 7331.62 87.71 o 5 5 1 14745.46 15020.76 174.03 o 6 5 1 244.92 225.87 13.01 o 7 5 1 1169.38 1078.53 29.14 o 8 5 1 38.57 39.00 17.06 o 9 5 1 1227.35 1129.60 36.92 o 10 5 1 991.88 1001.92 38.10 o 11 5 1 63.29 72.17 15.98 o 12 5 1 162.65 161.45 23.76 o -12 6 1 99.71 117.29 43.09 o -11 6 1 2.08 -1.74 16.00 o -10 6 1 1145.13 1095.97 40.45 o -9 6 1 10.62 11.98 9.95 o -8 6 1 1396.65 1322.85 34.58 o -7 6 1 47.17 40.82 10.18 o -6 6 1 4476.22 4491.70 66.48 o -5 6 1 4450.66 4566.91 61.68 o -4 6 1 37.23 92.71 17.09 o -3 6 1 6280.38 6288.75 63.85 o -2 6 1 195.20 153.18 7.65 o -1 6 1 34204.38 34650.93 262.65 o 0 6 1 5.92 12.03 5.69 o 1 6 1 4448.25 4620.08 49.29 o 2 6 1 3452.72 3413.04 42.08 o 3 6 1 10829.03 11056.85 118.07 o 4 6 1 3183.34 3013.37 45.94 o 5 6 1 329.04 334.26 14.98 o 6 6 1 1997.58 1869.43 39.27 o 7 6 1 310.56 370.80 35.44 o 8 6 1 966.49 922.08 34.68 o 9 6 1 699.02 714.42 30.21 o 10 6 1 391.32 400.27 24.16 o 11 6 1 148.57 161.62 20.00 o 12 6 1 102.64 74.69 18.44 o -12 7 1 14.41 -5.17 16.47 o -11 7 1 77.03 117.30 22.67 o -10 7 1 26.48 37.02 19.94 o -9 7 1 157.27 154.73 22.31 o -8 7 1 57.86 56.63 11.57 o -7 7 1 97.45 91.59 10.71 o -6 7 1 563.27 531.79 18.69 o -5 7 1 2794.62 2808.48 44.36 o -4 7 1 3179.10 3204.25 43.65 o -3 7 1 3.50 6.18 5.01 o -2 7 1 77.43 105.08 19.18 o -1 7 1 216.82 252.66 10.04 o 0 7 1 8.27 21.24 9.21 o 1 7 1 175.84 177.59 8.25 o 2 7 1 897.87 935.59 20.61 o 3 7 1 86.20 72.37 10.13 o 4 7 1 69.50 64.54 9.46 o 5 7 1 17.73 5.83 7.68 o 6 7 1 593.42 598.88 22.78 o 7 7 1 565.37 566.69 21.77 o 8 7 1 169.64 151.40 15.89 o 9 7 1 7.39 -8.63 11.45 o 10 7 1 0.26 -9.14 11.71 o 11 7 1 28.11 25.97 15.79 o 12 7 1 1.85 6.95 24.55 o -12 8 1 154.56 167.87 28.33 o -11 8 1 238.87 243.49 29.34 o -10 8 1 158.12 186.22 23.77 o -9 8 1 131.66 118.54 24.38 o -8 8 1 398.61 397.23 21.87 o -7 8 1 8.29 10.15 8.62 o -6 8 1 3698.88 3711.54 61.02 o -5 8 1 1936.91 1886.68 34.25 o -4 8 1 633.00 585.26 15.95 o -3 8 1 1134.67 1151.28 22.01 o -2 8 1 161.20 126.13 17.47 o -1 8 1 5919.08 5971.17 70.24 o 0 8 1 7399.02 7346.88 109.46 o 1 8 1 10096.65 10194.71 156.86 o 2 8 1 725.08 730.91 18.00 o 3 8 1 2947.79 2989.06 46.71 o 4 8 1 1897.50 1835.57 35.99 o 5 8 1 256.01 270.68 16.56 o 6 8 1 850.39 814.79 25.32 o 7 8 1 14.01 17.56 10.67 o 8 8 1 2055.35 1902.88 49.05 o 9 8 1 30.10 39.43 15.36 o 10 8 1 128.43 138.81 20.02 o 11 8 1 8.56 -8.53 16.12 o -11 9 1 424.79 454.34 36.26 o -10 9 1 56.05 70.75 21.20 o -9 9 1 331.81 380.12 30.31 o -8 9 1 192.64 215.81 31.12 o -7 9 1 2370.05 2293.80 48.97 o -6 9 1 895.86 926.71 33.11 o -5 9 1 3261.65 3136.74 68.84 o -4 9 1 763.30 802.81 20.79 o -3 9 1 1736.79 1629.22 63.67 o -2 9 1 8205.12 8019.30 92.55 o -1 9 1 2.02 -0.34 8.13 o 0 9 1 13552.32 13737.86 145.29 o 1 9 1 2099.89 2207.11 64.40 o 2 9 1 8536.48 8635.91 106.41 o 3 9 1 1643.16 1644.72 33.80 o 4 9 1 3012.87 3047.54 54.14 o 5 9 1 4457.99 4385.83 76.08 o 6 9 1 370.42 391.56 19.29 o 7 9 1 2207.29 2220.41 52.62 o 8 9 1 3.25 2.18 9.48 o 9 9 1 1188.78 1152.96 42.08 o 10 9 1 529.21 541.81 31.37 o 11 9 1 28.45 12.62 19.57 o -11 10 1 18.90 15.76 22.27 o -10 10 1 147.33 188.92 38.51 o -9 10 1 10.92 11.76 21.76 o -8 10 1 534.69 574.56 31.86 o -7 10 1 284.28 280.51 18.07 o -6 10 1 784.99 784.94 26.10 o -5 10 1 942.95 923.54 24.87 o -4 10 1 289.38 269.54 24.53 o -3 10 1 299.17 321.26 13.68 o -2 10 1 104.91 87.97 11.69 o -1 10 1 4185.11 4109.31 58.96 o 0 10 1 171.97 212.39 20.06 o 1 10 1 1822.76 1687.15 32.92 o 2 10 1 452.28 446.20 16.78 o 3 10 1 2666.17 2640.32 46.96 o 4 10 1 902.89 947.68 31.21 o 5 10 1 21.83 30.63 10.81 o 6 10 1 826.06 795.67 27.91 o 7 10 1 101.30 115.91 15.06 o 8 10 1 389.01 331.93 23.37 o 9 10 1 0.05 12.08 13.96 o 10 10 1 296.63 306.78 31.77 o 11 10 1 17.09 -6.95 16.78 o -11 11 1 20.34 30.86 22.38 o -10 11 1 0.22 30.03 18.77 o -9 11 1 61.43 116.13 21.44 o -8 11 1 267.27 247.87 75.43 o -7 11 1 27.02 32.67 21.80 o -6 11 1 186.91 189.38 36.69 o -5 11 1 215.74 225.49 14.33 o -4 11 1 130.39 126.11 14.72 o -3 11 1 148.49 158.55 11.50 o -2 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