data_2019602 _cell_angle_alpha 93.545 _cell_angle_beta 106.904 _cell_angle_gamma 106.283 _cell_length_a 11.1541 _cell_length_b 11.6710 _cell_length_c 12.2073 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file wq3067Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' 121220C in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.03 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 3234.23 2975.62 35.41 o 2 0 0 2665.72 2600.28 26.80 o 3 0 0 33050.57 33670.31 236.39 o 4 0 0 59.15 70.95 10.98 o 5 0 0 1633.46 1647.57 62.81 o 6 0 0 196.52 254.04 15.20 o 7 0 0 102.51 113.24 13.87 o 8 0 0 218.87 266.55 32.32 o 9 0 0 121.61 136.72 16.90 o 10 0 0 148.84 148.18 24.77 o 11 0 0 162.98 198.14 28.62 o 12 0 0 19.69 47.70 23.24 o -12 1 0 556.47 654.42 43.97 o -11 1 0 73.91 102.68 24.28 o -10 1 0 1051.76 1205.86 50.39 o -9 1 0 523.32 571.36 28.83 o -8 1 0 274.66 268.48 26.20 o -7 1 0 810.86 857.52 40.03 o -6 1 0 75.12 65.25 16.76 o -5 1 0 34.96 28.09 12.75 o -4 1 0 401.92 405.23 13.64 o -3 1 0 462.69 422.90 19.45 o -2 1 0 389.18 431.08 12.60 o -1 1 0 7128.09 7339.41 76.08 o 0 1 0 11802.35 11635.37 121.45 o 1 1 0 9792.86 9182.07 96.32 o 2 1 0 3781.34 3562.44 36.13 o 3 1 0 3460.14 3688.89 48.56 o 4 1 0 15278.99 15163.67 123.00 o 5 1 0 443.08 432.48 17.64 o 6 1 0 1637.81 1700.54 63.08 o 7 1 0 85.67 62.64 23.85 o 8 1 0 86.21 94.83 16.82 o 9 1 0 10.65 17.38 12.97 o 10 1 0 71.06 64.39 25.99 o 11 1 0 3.54 13.27 19.08 o -12 2 0 543.59 562.50 40.30 o -11 2 0 689.87 767.19 43.48 o -10 2 0 1124.01 1230.50 49.90 o -9 2 0 205.64 269.74 24.77 o -8 2 0 961.30 968.34 32.14 o -7 2 0 30.03 27.88 19.36 o -6 2 0 3656.61 3645.97 48.38 o -5 2 0 264.08 253.65 12.83 o -4 2 0 2352.66 2408.03 31.80 o -3 2 0 2974.43 2952.31 33.07 o -2 2 0 296.80 321.78 15.47 o -1 2 0 79.04 44.09 5.32 o 0 2 0 421.02 445.51 11.99 o 1 2 0 594.21 633.51 17.25 o 2 2 0 5255.75 5316.35 73.29 o 3 2 0 1619.19 1543.39 44.12 o 4 2 0 907.35 774.37 20.17 o 5 2 0 1686.17 1728.78 32.74 o 6 2 0 1664.15 1680.66 34.81 o 7 2 0 22.12 30.31 11.40 o 8 2 0 452.16 530.06 24.41 o 9 2 0 155.17 112.88 16.84 o 10 2 0 273.62 321.94 43.08 o -13 3 0 54.93 101.58 26.48 o -12 3 0 7.84 10.76 19.69 o -11 3 0 349.38 419.52 35.23 o -10 3 0 55.19 70.76 20.06 o -9 3 0 91.35 103.55 15.54 o -8 3 0 538.37 578.60 67.64 o -7 3 0 354.46 388.53 18.90 o -6 3 0 496.50 405.59 16.87 o -5 3 0 8239.46 8718.83 81.27 o -4 3 0 3926.01 3701.68 119.04 o -3 3 0 421.99 364.37 12.14 o -2 3 0 6837.00 6376.72 111.15 o -1 3 0 2667.56 2537.26 38.89 o 0 3 0 4205.63 4081.61 54.24 o 1 3 0 3093.86 3207.10 49.05 o 2 3 0 42.04 39.38 6.45 o 3 3 0 75.78 107.50 11.16 o 4 3 0 417.74 411.30 17.13 o 5 3 0 456.81 441.27 23.73 o 6 3 0 0.30 -1.60 9.89 o 7 3 0 94.98 90.24 18.90 o 8 3 0 780.19 782.25 29.01 o 9 3 0 737.62 824.41 54.76 o 10 3 0 550.02 587.95 47.58 o -13 4 0 154.97 114.12 28.07 o -12 4 0 160.91 145.67 27.64 o -11 4 0 16.59 2.08 18.16 o -10 4 0 10.53 -3.49 15.04 o -9 4 0 19.82 12.35 15.41 o -8 4 0 0.09 -1.84 9.49 o -7 4 0 760.86 751.81 23.99 o -6 4 0 67.00 47.48 9.09 o -5 4 0 2833.01 2712.09 38.11 o -4 4 0 844.37 774.11 14.27 o -3 4 0 12.74 16.00 5.26 o -2 4 0 7590.91 7333.23 90.69 o -1 4 0 166.61 148.18 11.86 o 0 4 0 5028.67 4615.19 64.52 o 1 4 0 1906.15 1929.57 39.38 o 2 4 0 144.91 92.01 8.99 o 3 4 0 1644.08 1711.14 31.82 o 4 4 0 905.41 868.89 24.88 o 5 4 0 190.29 219.89 17.07 o 6 4 0 41.75 33.55 14.83 o 7 4 0 296.06 341.94 22.25 o 8 4 0 19.13 15.60 37.15 o 9 4 0 62.74 73.26 17.12 o 10 4 0 41.85 21.28 25.01 o -13 5 0 26.70 30.76 22.63 o -12 5 0 716.86 735.27 45.44 o -11 5 0 103.33 112.53 24.22 o -10 5 0 1548.57 1575.11 56.51 o -9 5 0 7.11 -11.62 13.21 o -8 5 0 1299.72 1307.66 33.30 o -7 5 0 8.10 6.98 8.52 o -6 5 0 88.87 133.98 17.43 o -5 5 0 18.23 24.57 6.14 o -4 5 0 53.38 70.51 6.15 o -3 5 0 2188.11 2096.19 27.36 o -2 5 0 1513.36 1479.34 34.67 o -1 5 0 7821.60 7818.03 118.40 o 0 5 0 1284.77 1364.68 34.06 o 1 5 0 2184.87 2165.62 46.11 o 2 5 0 6000.73 6061.21 91.00 o 3 5 0 16.72 1.08 11.01 o 4 5 0 4678.66 4648.14 62.85 o 5 5 0 161.02 158.87 17.92 o 6 5 0 899.52 907.71 30.81 o 7 5 0 174.73 183.09 19.39 o 8 5 0 472.35 458.68 27.26 o 9 5 0 45.88 9.17 22.44 o 10 5 0 83.86 63.42 28.87 o -13 6 0 248.69 312.32 37.55 o -12 6 0 129.68 110.45 25.69 o -11 6 0 1009.42 1218.58 54.49 o -10 6 0 3053.82 3167.90 82.44 o -9 6 0 204.49 161.33 23.42 o -8 6 0 2970.46 2919.18 49.21 o -7 6 0 478.02 513.25 20.74 o -6 6 0 4482.38 4384.57 66.51 o -5 6 0 1808.51 1916.26 25.25 o -4 6 0 224.70 223.95 10.62 o -3 6 0 77.68 113.75 13.64 o -2 6 0 440.93 421.48 21.28 o -1 6 0 20.65 3.06 7.71 o 0 6 0 564.19 599.69 25.44 o 1 6 0 658.27 692.89 28.62 o 2 6 0 83.17 97.54 15.78 o 3 6 0 1890.01 1855.63 38.16 o 4 6 0 402.51 449.69 22.51 o 5 6 0 1733.64 1789.42 42.19 o 6 6 0 372.21 406.68 25.08 o 7 6 0 248.01 245.97 28.80 o 8 6 0 961.78 972.12 52.96 o 9 6 0 0.14 -5.44 22.02 o -12 7 0 207.63 234.10 32.17 o -11 7 0 189.25 168.54 27.46 o -10 7 0 85.60 71.86 20.55 o -9 7 0 1046.52 1067.40 45.62 o -8 7 0 529.93 557.38 23.05 o -7 7 0 3156.09 3019.30 48.77 o -6 7 0 4455.66 4244.49 57.51 o -5 7 0 686.05 684.08 30.70 o -4 7 0 5042.01 4898.33 52.88 o -3 7 0 161.24 187.44 17.98 o -2 7 0 4868.05 4990.62 81.89 o -1 7 0 1920.90 2119.64 50.09 o 0 7 0 95.39 117.78 15.66 o 1 7 0 130.15 140.05 17.67 o 2 7 0 276.70 331.09 25.81 o 3 7 0 948.33 920.78 36.33 o 4 7 0 183.21 199.11 18.35 o 5 7 0 545.04 531.19 26.72 o 6 7 0 75.42 83.15 21.13 o 7 7 0 268.66 286.27 35.84 o 8 7 0 311.29 313.24 38.41 o -12 8 0 9.75 -8.75 18.53 o -11 8 0 465.53 485.27 39.93 o -10 8 0 71.62 72.35 21.47 o -9 8 0 35.91 29.66 17.55 o -8 8 0 168.81 180.02 44.58 o -7 8 0 4979.53 4734.57 92.96 o -6 8 0 456.65 433.65 27.95 o -5 8 0 1477.24 1388.16 44.77 o -4 8 0 3118.01 3253.94 68.49 o -3 8 0 2329.57 2265.00 55.16 o -2 8 0 2204.23 2395.20 58.10 o -1 8 0 1307.12 1225.24 41.28 o 0 8 0 2321.05 2436.79 59.69 o 1 8 0 233.19 238.20 23.12 o 2 8 0 1043.19 1066.99 31.89 o 3 8 0 646.72 621.98 26.96 o 4 8 0 358.31 357.59 23.64 o 5 8 0 240.65 227.43 22.40 o 6 8 0 1.01 -10.03 16.88 o 7 8 0 5.61 2.81 21.28 o 8 8 0 25.40 34.49 26.72 o -12 9 0 163.69 127.20 28.44 o -11 9 0 32.37 57.00 21.89 o -10 9 0 319.24 332.44 33.15 o -9 9 0 178.99 153.19 24.34 o -8 9 0 52.78 49.90 17.55 o -7 9 0 90.72 79.56 18.84 o -6 9 0 0.19 -15.96 10.64 o -5 9 0 1.63 -15.41 10.27 o -4 9 0 283.35 292.57 24.77 o -3 9 0 1950.63 1850.25 52.90 o -2 9 0 148.17 133.81 19.39 o -1 9 0 1695.84 1779.49 53.51 o 0 9 0 505.43 555.10 32.29 o 1 9 0 8.66 -7.28 13.52 o 2 9 0 129.51 150.46 20.00 o 3 9 0 145.75 142.44 30.33 o 4 9 0 1428.05 1458.32 42.83 o 5 9 0 0.17 -8.81 12.75 o 6 9 0 227.25 229.52 36.02 o 7 9 0 8.71 16.08 22.81 o -11 10 0 284.22 310.24 34.86 o -10 10 0 745.82 702.55 43.05 o -9 10 0 80.96 48.74 19.26 o -8 10 0 17.30 16.76 15.72 o -7 10 0 170.99 202.18 24.95 o -6 10 0 2492.33 2413.06 65.74 o -5 10 0 583.86 532.54 32.35 o -4 10 0 39.21 41.71 15.47 o -3 10 0 450.58 465.15 30.94 o -2 10 0 581.00 642.37 35.84 o -1 10 0 72.17 62.26 17.31 o 0 10 0 1.22 6.54 13.45 o 1 10 0 409.46 428.39 33.02 o 2 10 0 131.12 147.53 43.54 o 3 10 0 903.27 962.94 54.34 o 4 10 0 117.79 116.61 19.94 o 5 10 0 617.03 588.86 45.50 o 6 10 0 131.65 153.56 33.27 o -11 11 0 461.06 522.39 43.54 o -10 11 0 32.30 63.42 22.02 o -9 11 0 1094.44 1147.21 52.47 o -8 11 0 469.61 492.67 35.65 o -7 11 0 423.37 445.33 34.06 o -6 11 0 1775.72 1702.19 58.16 o -5 11 0 267.14 273.18 27.58 o -4 11 0 178.20 185.24 23.48 o -3 11 0 170.94 224.13 25.50 o -2 11 0 811.21 918.55 44.40 o -1 11 0 265.65 241.50 27.09 o 0 11 0 233.90 275.63 29.48 o 1 11 0 35.11 3.49 17.43 o 2 11 0 22.27 1.75 14.89 o 3 11 0 1.69 0.87 13.64 o 4 11 0 56.99 93.87 27.40 o -10 12 0 133.13 145.12 28.38 o -9 12 0 419.54 405.64 36.45 o -8 12 0 181.55 149.46 25.56 o -7 12 0 1295.46 1247.01 53.33 o -6 12 0 17.99 12.05 16.14 o -5 12 0 1159.09 1212.52 51.25 o -4 12 0 833.69 772.27 42.63 o -3 12 0 577.66 623.66 39.93 o -2 12 0 588.48 634.61 40.61 o -1 12 0 343.48 341.31 32.84 o 0 12 0 1262.70 1298.69 56.75 o 1 12 0 20.23 14.52 13.88 o 2 12 0 176.84 151.55 23.09 o 3 12 0 50.27 45.32 24.16 o -9 13 0 0.09 11.07 19.39 o -8 13 0 92.51 76.08 22.26 o -7 13 0 108.75 134.72 25.44 o -6 13 0 83.31 72.17 14.41 o -5 13 0 631.04 654.30 41.10 o -4 13 0 86.77 65.99 20.92 o -3 13 0 964.03 959.34 51.25 o -2 13 0 4.29 -10.27 15.53 o -1 13 0 646.40 667.45 44.89 o 0 13 0 85.99 86.66 25.01 o 1 13 0 380.70 377.08 28.94 o -6 14 0 277.34 274.16 31.62 o -5 14 0 4.07 0.61 17.12 o -4 14 0 2.11 8.50 17.98 o -3 14 0 91.04 127.20 28.01 o -2 14 0 42.33 29.84 20.85 o 1 -14 1 1.31 -10.46 17.98 o 2 -14 1 575.49 613.88 45.32 o 3 -14 1 0.42 19.33 18.90 o 4 -14 1 173.96 216.49 29.78 o 5 -14 1 127.22 136.25 24.71 o 6 -14 1 13.32 6.30 15.17 o -1 -13 1 323.23 332.07 40.18 o 0 -13 1 37.76 25.43 14.91 o 1 -13 1 558.71 643.90 42.32 o 2 -13 1 340.25 371.15 35.65 o 3 -13 1 679.66 662.00 42.38 o 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42.50 o 10 -11 1 171.78 179.31 28.99 o -6 -10 1 88.43 56.94 26.60 o -5 -10 1 290.53 247.25 36.02 o -4 -10 1 29.04 17.00 20.00 o -3 -10 1 1877.12 1909.35 47.84 o -2 -10 1 215.15 226.66 20.24 o -1 -10 1 3310.38 3471.88 60.69 o 0 -10 1 621.93 711.91 36.51 o 1 -10 1 13.32 16.21 14.07 o 2 -10 1 2262.32 2449.87 65.01 o 3 -10 1 803.58 811.77 37.61 o 4 -10 1 181.70 183.34 22.02 o 5 -10 1 51.86 67.27 17.12 o 6 -10 1 366.31 385.89 30.76 o 7 -10 1 101.39 91.43 20.92 o 8 -10 1 50.01 46.97 17.92 o 9 -10 1 301.53 216.92 28.25 o 10 -10 1 61.48 48.19 20.79 o 11 -10 1 10.46 12.90 19.94 o -7 -9 1 30.77 31.92 25.50 o -6 -9 1 1.57 -14.55 17.92 o -5 -9 1 191.54 196.06 31.43 o -4 -9 1 56.00 51.09 15.36 o -3 -9 1 2.60 4.15 11.21 o -2 -9 1 745.34 761.86 28.42 o -1 -9 1 562.75 527.28 31.37 o 0 -9 1 126.80 192.52 22.32 o 1 -9 1 3054.51 3090.90 69.35 o 2 -9 1 1866.03 2067.35 56.08 o 3 -9 1 3572.64 3403.04 72.16 o 4 -9 1 292.70 252.63 23.12 o 5 -9 1 112.94 131.30 19.81 o 6 -9 1 561.38 521.84 32.17 o 7 -9 1 53.61 52.10 16.63 o 8 -9 1 87.40 70.21 18.77 o 9 -9 1 61.46 71.80 20.43 o 10 -9 1 15.52 5.93 17.67 o 11 -9 1 74.27 91.12 25.44 o 12 -9 1 0.34 4.34 20.79 o -8 -8 1 113.26 140.53 34.12 o -7 -8 1 267.29 221.63 35.41 o -6 -8 1 214.61 170.44 29.48 o -5 -8 1 8.78 3.36 12.89 o -4 -8 1 277.34 289.96 22.84 o -3 -8 1 165.12 177.01 17.21 o -2 -8 1 472.27 448.10 25.26 o -1 -8 1 52.66 60.67 14.80 o 0 -8 1 183.50 190.99 19.45 o 1 -8 1 301.86 224.56 20.49 o 2 -8 1 410.68 370.72 23.97 o 3 -8 1 1809.14 1857.59 49.66 o 4 -8 1 219.89 248.93 13.77 o 5 -8 1 9536.32 9376.06 135.95 o 6 -8 1 2343.17 2335.58 61.09 o 7 -8 1 719.05 689.95 35.59 o 8 -8 1 1176.31 1178.28 47.88 o 9 -8 1 649.23 667.32 39.51 o 10 -8 1 637.99 614.55 39.93 o 11 -8 1 30.64 40.12 21.04 o 12 -8 1 127.34 149.59 30.09 o -9 -7 1 302.55 320.70 42.14 o -8 -7 1 133.72 141.33 30.70 o -7 -7 1 886.82 974.32 53.45 o -6 -7 1 1.11 -10.58 14.37 o -5 -7 1 932.18 1007.28 33.21 o -4 -7 1 3266.52 3348.95 56.63 o -3 -7 1 381.63 406.36 21.76 o -2 -7 1 1349.79 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148.67 25.07 o 11 -6 1 799.46 829.57 47.33 o 12 -6 1 78.43 61.03 24.34 o -10 -5 1 104.08 83.54 30.39 o -9 -5 1 86.27 74.43 25.50 o -8 -5 1 79.59 47.21 22.75 o -7 -5 1 339.20 348.70 22.77 o -6 -5 1 358.23 394.87 39.20 o -5 -5 1 874.46 973.84 29.45 o -4 -5 1 12.36 34.25 10.22 o -3 -5 1 1158.01 1130.51 26.76 o -2 -5 1 601.13 577.54 29.63 o -1 -5 1 458.70 413.23 19.14 o 0 -5 1 118.17 191.29 13.64 o 1 -5 1 17912.89 18278.59 193.31 o 2 -5 1 26.55 45.74 9.30 o 3 -5 1 1957.21 1791.36 26.49 o 4 -5 1 1627.97 1478.50 25.43 o 5 -5 1 2208.77 2212.59 31.09 o 6 -5 1 1563.76 1551.20 34.60 o 7 -5 1 787.78 848.06 24.88 o 8 -5 1 287.01 386.81 29.84 o 9 -5 1 128.50 106.65 22.02 o 10 -5 1 32.84 33.02 18.84 o 11 -5 1 99.99 111.30 24.71 o 12 -5 1 4.17 42.81 22.51 o -11 -4 1 378.45 349.44 45.07 o -10 -4 1 92.83 74.36 27.03 o -9 -4 1 944.53 853.17 48.80 o -8 -4 1 915.10 976.57 31.99 o -7 -4 1 728.94 728.14 27.39 o -6 -4 1 156.06 162.96 16.02 o -5 -4 1 522.34 528.22 21.52 o -4 -4 1 965.62 1008.69 31.13 o -3 -4 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