data_2019563 _cell_angle_alpha 90.000 _cell_angle_beta 94.158 _cell_angle_gamma 90.000 _cell_length_a 18.1357 _cell_length_b 8.8722 _cell_length_c 7.0958 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sf3232IIsup3.hkl _[local]_cod_data_source_block II _shelx_title ' gs12gs15 CSMCPA23' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.69 _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 3 0 0 7355.06 7568.61 166.93 o 4 0 0 9498.35 9789.37 151.84 o 5 0 0 1958.35 2044.60 50.96 o 6 0 0 44945.66 45787.24 892.34 o 7 0 0 26098.63 26946.62 562.49 o 8 0 0 10045.20 10808.94 272.74 o 9 0 0 16762.01 16567.15 391.87 o 10 0 0 7426.25 7914.89 231.28 o 11 0 0 6008.68 6042.34 200.29 o 12 0 0 113.53 176.17 34.33 o 13 0 0 10270.63 10603.18 311.63 o 14 0 0 7472.09 8014.92 267.11 o 15 0 0 4702.80 5158.19 208.93 o 16 0 0 11010.27 11651.79 360.11 o 17 0 0 4926.21 4917.53 215.68 o 18 0 0 2156.08 2307.86 145.96 o 19 0 0 43.93 64.37 28.86 o 20 0 0 208.53 184.48 43.11 o 21 0 0 546.19 606.00 80.76 o 22 0 0 3434.32 3701.12 151.54 o 2 1 0 5881.03 6266.12 78.00 o 3 1 0 1923.58 1996.35 34.12 o 4 1 0 924.47 881.52 19.73 o 5 1 0 1531.08 1403.90 39.62 o 6 1 0 65.45 108.15 10.04 o 7 1 0 3043.39 3074.49 77.49 o 8 1 0 431.62 463.69 38.86 o 9 1 0 285.86 365.69 63.72 o 10 1 0 5.83 6.79 16.85 o 11 1 0 5395.04 5609.55 135.97 o 12 1 0 618.01 618.52 41.35 o 13 1 0 2676.25 2785.16 114.37 o 14 1 0 545.44 573.05 58.63 o 15 1 0 1007.35 958.38 58.53 o 16 1 0 63.00 90.98 22.84 o 17 1 0 669.21 651.41 40.92 o 18 1 0 523.61 537.41 36.00 o 19 1 0 284.30 296.34 32.79 o 20 1 0 756.22 748.82 50.76 o 21 1 0 4.52 -11.45 38.20 o 22 1 0 67.06 88.26 26.98 o 0 2 0 38774.59 39352.05 591.43 o 1 2 0 7780.82 7951.80 88.05 o 2 2 0 728.40 719.45 15.50 o 3 2 0 618.96 650.13 17.04 o 4 2 0 94.67 139.96 13.29 o 5 2 0 3930.69 4087.18 82.89 o 6 2 0 5155.85 5040.66 82.18 o 7 2 0 3899.40 3836.70 70.54 o 8 2 0 5815.19 5782.92 116.15 o 9 2 0 1488.01 1374.75 49.23 o 10 2 0 1055.45 947.72 48.24 o 11 2 0 788.37 852.95 27.79 o 12 2 0 0.54 3.46 6.32 o 13 2 0 2190.65 2230.66 84.06 o 14 2 0 2666.78 2598.93 143.20 o 15 2 0 446.16 428.31 37.82 o 16 2 0 2794.68 2823.55 81.49 o 17 2 0 1824.59 1773.54 64.80 o 18 2 0 397.32 373.11 33.35 o 19 2 0 67.55 57.00 15.68 o 20 2 0 138.94 195.92 33.83 o 21 2 0 395.68 405.42 48.28 o 1 3 0 9506.45 9509.78 118.93 o 2 3 0 23977.96 24354.48 226.02 o 3 3 0 21148.00 21107.41 249.17 o 4 3 0 20054.71 19866.61 313.06 o 5 3 0 27980.97 28778.21 340.55 o 6 3 0 7540.71 7662.45 99.72 o 7 3 0 4739.23 4865.13 74.10 o 8 3 0 120.18 147.52 13.94 o 9 3 0 3167.75 3164.47 70.02 o 10 3 0 5487.47 5366.11 139.10 o 11 3 0 21557.55 21853.32 249.94 o 12 3 0 11564.81 11656.90 157.36 o 13 3 0 10633.80 10644.25 164.03 o 14 3 0 2401.45 2251.40 68.21 o 15 3 0 171.73 164.83 29.57 o 16 3 0 15.18 -2.44 8.65 o 17 3 0 1846.30 1903.65 74.74 o 18 3 0 2887.92 2937.63 89.03 o 19 3 0 3229.63 3314.81 197.26 o 20 3 0 2573.49 2753.63 121.37 o 21 3 0 1209.58 1288.73 84.00 o 0 4 0 3321.17 3392.47 78.96 o 1 4 0 174.78 216.90 12.55 o 2 4 0 144.24 158.06 11.32 o 3 4 0 9.91 11.74 4.35 o 4 4 0 1810.44 1927.26 40.37 o 5 4 0 1267.33 1327.26 33.38 o 6 4 0 403.44 389.19 21.04 o 7 4 0 150.64 158.67 14.42 o 8 4 0 289.90 312.50 20.59 o 9 4 0 707.06 740.84 28.25 o 10 4 0 100.15 105.52 13.66 o 11 4 0 85.02 80.94 11.43 o 12 4 0 11.96 16.31 8.43 o 13 4 0 157.19 148.50 15.30 o 14 4 0 97.56 98.89 13.30 o 15 4 0 613.37 567.13 30.55 o 16 4 0 39.53 31.59 10.15 o 17 4 0 15.04 1.14 10.15 o 18 4 0 7.79 19.81 11.67 o 19 4 0 63.45 36.35 27.08 o 20 4 0 12.22 27.92 26.28 o 1 5 0 2652.78 2764.90 53.94 o 2 5 0 2197.00 2323.76 65.16 o 3 5 0 4985.46 4792.43 83.16 o 4 5 0 4800.17 4714.51 89.29 o 5 5 0 12467.48 12599.86 178.89 o 6 5 0 7010.16 6855.85 179.29 o 7 5 0 142.02 146.06 12.82 o 8 5 0 27.02 32.65 7.86 o 9 5 0 1656.02 1653.86 45.73 o 10 5 0 5298.89 5293.61 92.78 o 11 5 0 5146.08 5169.86 93.70 o 12 5 0 8087.86 8013.25 127.33 o 13 5 0 1644.79 1681.46 51.90 o 14 5 0 153.37 160.78 16.84 o 15 5 0 253.83 272.38 22.58 o 16 5 0 498.12 497.81 30.64 o 17 5 0 282.93 269.87 23.95 o 18 5 0 1506.08 1550.77 86.15 o 19 5 0 1940.25 1966.69 106.61 o 0 6 0 7520.37 7691.26 158.59 o 1 6 0 11295.31 11504.22 150.40 o 2 6 0 5074.94 5136.65 87.90 o 3 6 0 617.48 625.16 23.67 o 4 6 0 22.02 28.78 7.34 o 5 6 0 2832.44 2767.11 64.67 o 6 6 0 3451.42 3348.01 78.39 o 7 6 0 6182.74 6202.29 100.98 o 8 6 0 10113.83 10239.60 170.22 o 9 6 0 4180.20 4129.50 80.98 o 10 6 0 2561.79 2577.47 62.88 o 11 6 0 297.33 315.62 21.89 o 12 6 0 117.00 137.28 15.45 o 13 6 0 870.26 840.77 37.69 o 14 6 0 3592.32 3614.11 91.97 o 15 6 0 2751.27 2627.73 72.50 o 16 6 0 2116.57 2117.38 66.25 o 17 6 0 1541.85 1557.38 93.58 o 18 6 0 595.62 543.36 41.82 o 1 7 0 2.00 12.50 8.56 o 2 7 0 37.04 49.78 10.00 o 3 7 0 0.35 4.55 6.72 o 4 7 0 27.09 47.87 9.40 o 5 7 0 580.06 596.55 28.06 o 6 7 0 35.34 35.64 11.73 o 7 7 0 149.74 179.13 18.34 o 8 7 0 77.76 89.63 12.31 o 9 7 0 60.59 55.62 11.22 o 10 7 0 47.11 54.88 11.53 o 11 7 0 319.29 347.78 33.92 o 12 7 0 196.72 176.43 18.00 o 13 7 0 25.06 12.81 12.65 o 14 7 0 10.57 12.39 8.91 o 15 7 0 10.83 8.24 8.10 o 16 7 0 1.15 0.30 8.82 o 17 7 0 0.89 -11.16 14.59 o 0 8 0 4706.09 5070.50 136.74 o 1 8 0 5812.46 5912.92 108.58 o 2 8 0 2652.53 2559.23 57.77 o 3 8 0 480.46 500.65 34.31 o 4 8 0 0.36 2.85 8.69 o 5 8 0 2283.05 2386.69 61.68 o 6 8 0 1823.28 1905.52 54.89 o 7 8 0 2819.44 2890.95 70.32 o 8 8 0 6015.16 6037.85 138.89 o 9 8 0 2666.18 2690.81 69.80 o 10 8 0 1102.72 1136.37 44.71 o 11 8 0 129.34 120.18 15.77 o 12 8 0 55.51 53.19 11.97 o 13 8 0 735.90 670.45 42.68 o 14 8 0 1613.39 1435.75 64.16 o 15 8 0 1402.90 1373.77 64.11 o 1 9 0 434.18 443.46 28.66 o 2 9 0 808.84 787.82 33.18 o 3 9 0 2529.29 2438.24 65.34 o 4 9 0 2308.58 2253.83 63.01 o 5 9 0 1466.05 1457.92 50.15 o 6 9 0 1474.47 1427.52 59.27 o 7 9 0 6.37 29.02 12.45 o 8 9 0 10.11 -7.15 10.42 o 9 9 0 375.48 358.62 30.72 o 10 9 0 1760.69 1758.55 87.54 o 11 9 0 645.91 688.02 65.39 o 12 9 0 1448.30 1413.00 90.76 o 0 10 0 2251.11 2116.66 136.57 o 1 10 0 165.00 190.01 21.88 o 2 10 0 102.80 56.37 50.12 o 3 10 0 118.14 135.07 30.67 o 4 10 0 215.76 176.09 30.65 o 5 10 0 137.29 135.32 26.40 o 6 10 0 191.24 181.42 31.18 o 7 10 0 30.61 41.50 17.53 o 8 10 0 178.80 235.89 35.37 o 9 10 0 351.46 336.85 58.62 o -22 1 1 402.09 520.40 78.17 o -21 1 1 2501.42 2615.95 121.60 o -20 1 1 2605.87 2942.12 125.69 o -19 1 1 2288.22 2508.25 112.00 o -18 1 1 2751.83 2756.04 113.82 o -17 1 1 693.88 615.69 56.46 o -16 1 1 21.96 14.01 7.69 o -15 1 1 80.79 63.32 14.61 o -14 1 1 4517.44 4721.79 134.49 o -13 1 1 6404.04 6561.51 204.64 o -12 1 1 12160.06 11971.70 177.40 o -11 1 1 10234.27 9838.94 117.36 o -10 1 1 7707.22 7845.71 137.59 o -9 1 1 13963.44 14386.29 156.39 o -8 1 1 2250.79 2378.83 49.62 o -7 1 1 8580.51 8595.22 108.30 o -6 1 1 18087.07 17966.47 184.38 o -5 1 1 44521.00 41655.19 450.94 o -4 1 1 13614.13 13296.38 153.75 o -3 1 1 19921.60 20021.20 209.26 o -2 1 1 1854.14 1838.05 23.72 o -1 1 1 1998.67 2115.09 32.36 o 0 1 1 2631.92 2822.83 52.94 o 1 1 1 8618.32 8888.07 201.56 o 2 1 1 37.58 73.79 4.18 o 3 1 1 27531.96 28754.45 256.01 o 4 1 1 50412.07 52223.98 465.27 o 5 1 1 18181.69 18066.67 240.43 o 6 1 1 5880.84 5810.70 85.86 o 7 1 1 1218.57 1278.14 31.97 o 8 1 1 2436.70 2459.81 49.17 o 9 1 1 3046.59 3186.42 59.40 o 10 1 1 13641.42 13866.39 181.46 o 11 1 1 13481.88 13302.20 374.78 o 12 1 1 6776.68 7045.49 164.54 o 13 1 1 6406.64 6699.77 164.69 o 14 1 1 65.08 89.99 20.52 o 15 1 1 1470.48 1552.03 107.58 o 16 1 1 311.90 354.26 37.69 o 17 1 1 8500.26 8992.44 221.77 o 18 1 1 1793.51 1886.13 88.02 o 19 1 1 3071.27 3199.59 97.31 o 20 1 1 1603.23 1671.46 76.73 o 21 1 1 762.53 811.33 44.63 o -21 2 1 106.14 132.93 23.88 o -20 2 1 281.48 340.03 35.05 o -19 2 1 679.83 701.88 47.63 o -18 2 1 1842.61 1990.03 106.04 o -17 2 1 2250.01 2330.51 101.47 o -16 2 1 4063.28 4105.91 166.42 o -15 2 1 2845.12 2887.86 76.97 o -14 2 1 4160.47 4032.11 90.70 o -13 2 1 103.76 102.17 11.79 o -12 2 1 267.81 275.76 13.03 o -11 2 1 55.37 72.10 7.72 o -10 2 1 5230.84 4933.21 72.84 o -9 2 1 10251.24 10127.91 259.59 o -8 2 1 16285.34 16583.13 212.68 o -7 2 1 16118.64 15660.79 198.84 o -6 2 1 267.09 263.40 11.59 o -5 2 1 756.21 741.19 18.98 o -4 2 1 193.04 220.48 8.49 o -3 2 1 12941.76 12642.93 150.06 o -2 2 1 5247.42 4983.70 61.79 o -1 2 1 36040.14 35045.45 301.20 o 0 2 1 8427.90 8816.32 141.97 o 1 2 1 1284.06 1343.06 22.08 o 2 2 1 57930.57 61136.05 1119.69 o 3 2 1 47.64 53.39 4.04 o 4 2 1 1223.95 1242.12 20.46 o 5 2 1 11144.44 11590.64 115.47 o 6 2 1 32462.56 33341.66 332.20 o 7 2 1 4014.05 3859.63 83.38 o 8 2 1 15854.61 15498.13 228.78 o 9 2 1 3979.78 3857.96 79.06 o 10 2 1 61.38 66.28 7.95 o 11 2 1 11.60 17.54 5.08 o 12 2 1 1752.80 1714.45 44.00 o 13 2 1 625.81 622.45 33.85 o 14 2 1 2282.65 2264.04 78.10 o 15 2 1 5549.63 5490.84 119.62 o 16 2 1 3776.75 3931.43 159.97 o 17 2 1 2047.55 1935.09 70.30 o 18 2 1 448.31 435.46 34.56 o 19 2 1 68.70 47.48 23.33 o 20 2 1 276.36 273.52 34.05 o 21 2 1 1238.77 1225.47 61.96 o -21 3 1 3.47 3.09 23.56 o -20 3 1 69.14 69.12 21.91 o -19 3 1 1155.63 1251.95 78.17 o -18 3 1 37.97 71.76 21.27 o -17 3 1 364.75 387.59 41.45 o -16 3 1 47.15 45.27 14.96 o -15 3 1 123.89 120.35 13.85 o -14 3 1 117.65 119.23 15.66 o -13 3 1 5768.01 5650.80 97.51 o -12 3 1 239.76 249.76 21.66 o -11 3 1 38.61 56.81 8.85 o -10 3 1 1563.75 1584.79 46.83 o -9 3 1 24.04 24.42 8.35 o -8 3 1 410.96 433.57 26.61 o -7 3 1 1271.69 1289.91 37.35 o -6 3 1 3587.95 3564.10 69.59 o -5 3 1 307.54 311.49 14.47 o -4 3 1 3937.72 3924.95 83.97 o -3 3 1 1886.90 2008.95 32.89 o -2 3 1 207.70 223.31 9.28 o -1 3 1 23.58 23.56 5.12 o 0 3 1 6274.09 6647.08 70.41 o 1 3 1 1646.07 1801.62 36.67 o 2 3 1 237.73 299.83 10.09 o 3 3 1 2669.08 2594.22 47.53 o 4 3 1 1115.45 1101.94 22.65 o 5 3 1 753.24 657.63 22.82 o 6 3 1 9.92 31.26 6.29 o 7 3 1 546.82 632.05 22.81 o 8 3 1 450.21 460.01 20.50 o 9 3 1 2280.32 2298.48 59.51 o 10 3 1 332.81 337.73 23.66 o 11 3 1 1918.59 1889.51 49.11 o 12 3 1 2316.61 2278.83 65.79 o 13 3 1 4.43 1.08 8.96 o 14 3 1 332.99 355.45 29.99 o 15 3 1 35.69 44.83 12.82 o 16 3 1 357.59 383.97 30.10 o 17 3 1 214.50 226.76 24.31 o 18 3 1 569.23 583.05 41.21 o 19 3 1 8.30 3.61 10.56 o 20 3 1 206.48 194.04 25.83 o 21 3 1 132.20 119.36 32.59 o -20 4 1 79.43 51.55 23.96 o -19 4 1 63.95 81.61 32.52 o -18 4 1 2234.94 2245.05 103.19 o -17 4 1 4674.30 4751.89 122.58 o -16 4 1 4784.86 4778.20 147.97 o -15 4 1 6718.51 6743.43 146.74 o -14 4 1 4162.10 4024.31 83.57 o -13 4 1 56.28 53.61 10.81 o -12 4 1 0.01 2.71 6.95 o -11 4 1 1330.51 1305.15 40.43 o -10 4 1 3642.16 3674.46 70.33 o -9 4 1 7441.92 7503.27 109.29 o -8 4 1 14713.18 14498.45 199.92 o -7 4 1 9696.57 9869.43 179.07 o -6 4 1 13113.74 13165.99 242.10 o -5 4 1 1826.32 1855.34 54.05 o -4 4 1 76.61 100.31 13.97 o -3 4 1 481.26 453.97 18.44 o -2 4 1 18937.49 18463.48 281.68 o -1 4 1 21459.65 21127.12 218.77 o 0 4 1 20912.90 20633.54 222.00 o 1 4 1 14179.84 14253.96 182.32 o 2 4 1 8191.70 8591.96 103.19 o 3 4 1 2368.72 2484.60 55.63 o 4 4 1 623.82 621.57 21.14 o 5 4 1 8126.86 8511.22 109.29 o 6 4 1 13602.84 13867.78 162.59 o 7 4 1 13536.33 13309.37 186.94 o 8 4 1 9622.16 9725.04 150.95 o 9 4 1 4369.21 4158.83 87.56 o 10 4 1 3431.71 3481.69 69.32 o 11 4 1 13.96 26.46 8.18 o 12 4 1 899.57 879.26 34.95 o 13 4 1 1635.32 1586.64 49.28 o 14 4 1 3047.83 2907.06 116.00 o 15 4 1 4534.76 4505.62 109.41 o 16 4 1 5973.33 6058.68 134.07 o 17 4 1 2176.81 2130.91 75.95 o 18 4 1 514.40 493.14 37.07 o 19 4 1 18.95 26.05 14.39 o 20 4 1 315.16 312.32 31.96 o -19 5 1 295.77 369.59 56.19 o -18 5 1 708.75 658.68 61.79 o -17 5 1 195.37 172.94 22.93 o -16 5 1 13.90 8.49 13.23 o -15 5 1 287.16 264.80 21.42 o -14 5 1 2027.79 1896.04 56.30 o -13 5 1 660.74 694.52 32.76 o -12 5 1 1784.42 1807.51 51.89 o -11 5 1 3383.26 3365.03 71.79 o -10 5 1 876.93 919.64 34.31 o -9 5 1 444.17 472.79 23.74 o -8 5 1 321.12 332.76 19.63 o -7 5 1 1498.34 1495.55 55.91 o -6 5 1 2058.50 2152.72 48.76 o -5 5 1 5397.40 5453.49 86.21 o -4 5 1 5511.58 5845.96 101.06 o -3 5 1 3170.36 3226.51 59.71 o -2 5 1 764.37 767.56 28.64 o -1 5 1 1.94 3.24 4.54 o 0 5 1 18.75 40.86 7.25 o 1 5 1 980.19 988.26 45.07 o 2 5 1 5995.45 6043.22 86.55 o 3 5 1 7035.61 7212.57 98.89 o 4 5 1 5182.24 5282.81 80.57 o 5 5 1 3193.98 3238.93 81.58 o 6 5 1 774.79 823.90 40.53 o 7 5 1 1.19 10.02 6.36 o 8 5 1 1249.11 1264.82 44.56 o 9 5 1 2021.67 2025.88 51.01 o 10 5 1 3147.30 3163.95 68.15 o 11 5 1 2273.51 2332.67 58.76 o 12 5 1 1111.51 1044.62 53.04 o 13 5 1 1335.90 1338.74 46.56 o 14 5 1 162.36 170.61 17.34 o 15 5 1 1.38 14.54 8.85 o 16 5 1 229.87 244.15 25.70 o 17 5 1 802.51 827.91 47.44 o 18 5 1 840.87 811.60 48.62 o 19 5 1 1132.16 1082.27 57.60 o -18 6 1 852.54 796.77 50.48 o -17 6 1 1407.09 1359.86 64.34 o -16 6 1 609.83 673.01 43.85 o -15 6 1 1111.08 1151.59 67.55 o -14 6 1 636.27 566.08 31.46 o -13 6 1 138.63 181.71 21.03 o -12 6 1 127.65 109.17 13.53 o -11 6 1 823.66 766.00 33.76 o -10 6 1 650.17 664.63 30.69 o -9 6 1 466.72 457.29 24.77 o -8 6 1 1953.38 1917.26 50.75 o -7 6 1 609.10 612.54 27.52 o -6 6 1 3924.34 4005.03 96.89 o -5 6 1 75.14 77.86 12.01 o -4 6 1 516.61 566.79 23.12 o -3 6 1 84.49 115.59 11.34 o -2 6 1 6100.81 6193.91 97.77 o -1 6 1 4647.56 4730.21 109.38 o 0 6 1 4230.03 4144.04 74.28 o 1 6 1 3223.89 3184.92 94.17 o 2 6 1 10.32 14.60 6.98 o 3 6 1 191.55 158.74 15.17 o 4 6 1 382.16 388.34 23.41 o 5 6 1 2545.06 2703.85 66.85 o 6 6 1 1946.80 1937.55 48.42 o 7 6 1 3845.05 3819.64 73.86 o 8 6 1 1253.14 1217.83 39.73 o 9 6 1 346.25 358.23 22.00 o 10 6 1 844.78 851.50 34.84 o 11 6 1 1.90 8.05 7.22 o 12 6 1 437.63 443.65 26.63 o 13 6 1 488.31 449.14 27.97 o 14 6 1 711.52 776.18 37.62 o 15 6 1 797.93 765.62 38.11 o 16 6 1 1064.21 1005.94 45.11 o 17 6 1 489.73 481.36 37.25 o 18 6 1 90.62 58.71 21.22 o -17 7 1 1304.65 1303.67 64.62 o -16 7 1 0.21 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