data_2019562 _cell_angle_alpha 90.000 _cell_angle_beta 92.778 _cell_angle_gamma 90.000 _cell_length_a 6.8582 _cell_length_b 7.6183 _cell_length_c 35.6746 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file sf3232Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' gs12gs8_CSPFPA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 513.46 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 208385.69 218602.78 935.49 o 4 0 0 94319.75 96276.09 731.75 o 6 0 0 24281.50 21936.52 1088.76 o 8 0 0 5032.50 4371.16 574.76 o 1 1 0 19623.54 21386.85 396.80 o 2 1 0 2712.61 3134.01 63.94 o 3 1 0 2483.23 2737.50 89.48 o 4 1 0 64.06 375.70 37.14 o 5 1 0 1320.16 1606.97 101.44 o 6 1 0 13.76 455.80 89.23 o 7 1 0 370.74 419.61 133.18 o 8 1 0 252.21 347.72 121.29 o 0 2 0 263646.28 275966.81 1616.43 o 1 2 0 80612.13 85741.12 488.95 o 2 2 0 92595.74 91777.28 490.46 o 3 2 0 27529.22 28356.82 647.39 o 4 2 0 56118.52 59083.64 501.70 o 5 2 0 9605.76 9495.81 196.73 o 6 2 0 11553.12 12189.20 344.75 o 7 2 0 4296.23 4417.61 287.85 o 8 2 0 2741.97 2562.85 234.50 o 1 3 0 3747.65 4085.39 134.11 o 2 3 0 686.44 696.84 52.21 o 3 3 0 27.26 40.87 20.20 o 4 3 0 210.83 315.72 40.70 o 5 3 0 311.92 523.00 66.19 o 6 3 0 302.55 546.73 105.81 o 7 3 0 714.28 992.46 114.31 o 8 3 0 254.92 263.74 80.16 o 0 4 0 4641.31 4309.02 200.55 o 1 4 0 41064.52 42421.95 445.74 o 2 4 0 2033.59 1903.98 143.14 o 3 4 0 41616.86 41188.59 787.57 o 4 4 0 3695.04 3666.37 131.60 o 5 4 0 15193.89 16322.64 681.94 o 6 4 0 1059.80 1502.94 170.26 o 7 4 0 4964.11 5104.05 309.15 o 1 5 0 189.38 168.29 32.30 o 2 5 0 2.59 67.53 46.43 o 3 5 0 136.26 220.38 42.77 o 4 5 0 6.94 120.48 42.33 o 5 5 0 1636.59 1905.33 191.97 o 6 5 0 46.63 160.75 78.60 o 7 5 0 959.78 1264.30 424.31 o 0 6 0 976.25 1242.61 138.06 o 1 6 0 11532.53 13931.96 321.63 o 2 6 0 4138.15 4480.32 180.80 o 3 6 0 9907.05 12875.16 420.21 o 4 6 0 988.60 1321.63 151.69 o 5 6 0 4390.43 5948.41 796.73 o 6 6 0 334.60 432.34 91.56 o 1 7 0 468.19 542.31 69.42 o 2 7 0 1.37 283.77 60.18 o 3 7 0 84.89 177.13 59.24 o 4 7 0 824.45 865.06 131.65 o 5 7 0 1020.94 940.87 161.76 o 0 8 0 704.62 3925.48 505.00 o 1 8 0 557.53 1792.38 172.26 o 2 8 0 1752.94 3321.66 305.20 o 3 8 0 748.63 1404.49 213.29 o 4 8 0 489.63 2922.07 1213.27 o 1 9 0 121.98 240.18 56.02 o 2 9 0 135.84 137.65 68.74 o -7 0 1 17.73 57.68 101.92 o -5 0 1 183.57 227.60 40.14 o -3 0 1 964.88 1129.01 49.19 o 3 0 1 247.93 291.31 25.71 o 5 0 1 1341.36 1366.84 112.74 o 7 0 1 882.54 577.95 179.31 o -8 1 1 2352.38 2164.16 282.32 o -7 1 1 713.35 865.41 167.63 o -6 1 1 4858.79 4771.32 195.07 o -5 1 1 397.30 651.31 65.72 o -4 1 1 7862.30 7854.18 136.07 o -3 1 1 277.64 370.45 38.87 o -2 1 1 3268.88 3369.93 65.09 o -1 1 1 10.04 200.48 39.03 o 1 1 1 1688.96 1895.88 86.93 o 2 1 1 476.33 534.39 25.03 o 3 1 1 58.86 563.25 97.32 o 4 1 1 3884.65 3882.32 108.19 o 5 1 1 136.03 521.06 106.71 o 6 1 1 3942.59 3867.77 208.84 o 7 1 1 154.93 410.40 129.79 o 8 1 1 1380.27 1543.04 267.70 o -8 2 1 210.79 535.25 114.38 o -7 2 1 594.57 1055.55 145.94 o -6 2 1 1342.53 2945.50 151.51 o -5 2 1 964.01 1349.83 95.41 o -4 2 1 4345.71 6740.50 279.02 o -3 2 1 2181.82 3140.37 134.05 o -2 2 1 6282.60 8181.81 334.68 o -1 2 1 5946.60 7490.15 185.04 o 0 2 1 7412.54 8999.99 518.36 o 1 2 1 886.48 797.98 275.18 o 2 2 1 8598.38 9523.04 564.06 o 3 2 1 1254.91 1874.00 83.75 o 4 2 1 5059.73 7624.79 201.08 o 5 2 1 271.77 851.74 84.69 o 6 2 1 2425.71 3891.17 267.84 o 7 2 1 4.95 423.95 109.92 o 8 2 1 663.92 920.24 148.74 o -8 3 1 382.10 416.40 97.04 o -7 3 1 2564.54 2709.72 180.35 o -6 3 1 475.69 889.67 127.40 o -5 3 1 3683.58 3812.59 160.97 o -4 3 1 714.81 1106.51 72.85 o -3 3 1 1539.56 1464.83 56.77 o -2 3 1 1.58 291.07 37.16 o -1 3 1 65.49 77.57 20.61 o 0 3 1 1343.47 1473.52 58.85 o 1 3 1 25.31 98.18 44.24 o 2 3 1 286.03 344.45 29.88 o 3 3 1 834.52 790.67 75.87 o 4 3 1 1816.00 1834.17 89.03 o 5 3 1 1099.29 1276.24 120.43 o 6 3 1 998.57 1022.73 115.59 o 7 3 1 498.80 821.96 108.56 o -7 4 1 3048.77 2983.20 354.56 o -6 4 1 148.20 733.05 258.40 o -5 4 1 9296.81 11447.86 436.57 o -4 4 1 1486.34 1863.84 102.54 o -3 4 1 17229.58 18227.49 393.04 o -2 4 1 2709.67 2871.36 99.44 o -1 4 1 15270.69 16621.55 352.10 o 0 4 1 1849.97 1979.09 80.12 o 1 4 1 16853.32 19002.85 299.37 o 2 4 1 2194.95 2272.08 103.31 o 3 4 1 17418.24 19046.72 395.96 o 4 4 1 2118.96 2203.18 143.83 o 5 4 1 6791.96 8988.75 518.33 o 6 4 1 1171.47 1175.55 133.13 o 7 4 1 1921.56 2508.15 238.67 o -7 5 1 1469.67 1383.83 216.20 o -6 5 1 304.88 777.43 135.91 o -5 5 1 1540.33 1669.57 180.56 o -4 5 1 1048.72 1225.09 110.91 o -3 5 1 2236.89 2302.92 118.06 o -2 5 1 2675.14 2788.61 134.30 o -1 5 1 666.11 755.72 67.96 o 0 5 1 2830.44 3062.00 136.40 o 1 5 1 222.38 225.70 26.18 o 2 5 1 2611.48 2818.65 129.02 o 3 5 1 1228.68 1167.86 69.48 o 4 5 1 248.94 407.86 75.29 o 5 5 1 786.79 1027.07 149.51 o 6 5 1 89.72 243.72 67.30 o 7 5 1 632.86 822.11 276.87 o -6 6 1 995.35 971.92 158.36 o -5 6 1 9202.42 10875.66 1312.64 o -4 6 1 2190.10 2218.01 186.62 o -3 6 1 20558.15 21017.08 529.77 o -2 6 1 2643.34 2739.43 143.62 o -1 6 1 21499.95 21720.11 397.84 o 0 6 1 2988.45 3017.44 147.94 o 1 6 1 28540.85 29788.71 691.71 o 2 6 1 3745.44 3879.75 170.53 o 3 6 1 16348.14 18000.67 490.61 o 4 6 1 1589.03 1966.27 180.99 o 5 6 1 8889.42 9913.25 623.99 o 6 6 1 77.50 165.49 77.36 o -5 7 1 13.68 590.97 344.51 o -4 7 1 948.95 964.76 168.40 o -3 7 1 44.77 155.30 61.22 o -2 7 1 4123.81 3899.22 182.86 o -1 7 1 2.00 19.50 34.87 o 0 7 1 1144.99 1106.97 95.68 o 1 7 1 1059.47 921.00 88.41 o 2 7 1 1343.97 1521.56 112.83 o 3 7 1 691.11 740.45 109.43 o 4 7 1 413.59 850.75 135.96 o 5 7 1 758.21 789.32 146.55 o -4 8 1 6741.41 5789.47 395.92 o -3 8 1 5478.74 5292.19 309.80 o -2 8 1 12740.44 11685.54 430.31 o -1 8 1 8191.09 7682.74 278.51 o 0 8 1 18528.16 16843.67 409.83 o 1 8 1 10020.90 8952.65 299.82 o 2 8 1 10553.59 9795.71 396.09 o 3 8 1 4655.95 4541.95 289.86 o 4 8 1 6713.67 6681.34 419.16 o -2 9 1 107.16 59.54 53.16 o -1 9 1 675.80 603.06 85.23 o 0 9 1 227.78 110.11 32.73 o 1 9 1 976.12 875.84 101.11 o 2 9 1 406.00 210.07 86.76 o -8 0 2 7881.03 6904.50 700.08 o -6 0 2 16082.38 16018.65 547.08 o -4 0 2 31173.82 30952.22 426.23 o -2 0 2 99040.26 103316.43 1930.77 o 2 0 2 106624.03 106868.35 464.42 o 4 0 2 37918.54 37663.54 763.20 o 6 0 2 24744.07 24860.30 1188.59 o 8 0 2 6863.15 6054.44 702.18 o -8 1 2 374.10 717.59 164.83 o -7 1 2 1271.09 1452.12 210.16 o -6 1 2 482.25 847.36 78.92 o -5 1 2 1422.93 1551.41 96.74 o -4 1 2 3502.92 3538.95 88.34 o -3 1 2 5518.35 5041.69 121.49 o -2 1 2 15499.29 16174.45 298.93 o -1 1 2 24689.85 25988.90 239.33 o 1 1 2 12722.32 13745.59 304.99 o 2 1 2 2369.00 2427.30 59.87 o 3 1 2 37853.53 39026.82 527.06 o 4 1 2 1039.07 1112.97 78.38 o 5 1 2 12110.75 11664.24 259.02 o 6 1 2 282.01 439.15 82.94 o 7 1 2 3203.89 3260.48 336.16 o 8 1 2 5.46 147.40 106.70 o -8 2 2 3843.16 3477.18 260.82 o -7 2 2 2649.81 2497.84 210.02 o -6 2 2 11099.27 11267.22 279.75 o -5 2 2 5110.31 5301.45 161.26 o -4 2 2 31671.98 31395.30 721.36 o -3 2 2 14803.01 14979.79 192.76 o -2 2 2 36463.41 36889.07 309.48 o -1 2 2 27656.58 29664.90 280.64 o 0 2 2 42359.23 45816.36 306.56 o 1 2 2 36240.52 37287.45 384.19 o 2 2 2 51556.42 52181.77 278.21 o 3 2 2 7622.60 7449.16 230.35 o 4 2 2 23046.52 23746.82 455.54 o 5 2 2 10654.96 10475.37 267.80 o 6 2 2 9085.60 9300.74 426.05 o 7 2 2 4890.19 4665.51 303.17 o 8 2 2 3023.07 2904.09 256.15 o -8 3 2 1314.76 1263.17 166.02 o -7 3 2 0.03 342.28 99.19 o -6 3 2 3863.38 3855.31 176.29 o -5 3 2 35.58 455.25 65.04 o -4 3 2 8704.77 8405.65 190.26 o -3 3 2 42.98 165.20 31.26 o -2 3 2 16053.56 15775.02 247.02 o -1 3 2 163.99 292.46 45.67 o 0 3 2 13598.17 14642.25 203.73 o 1 3 2 15481.02 16592.91 273.52 o 2 3 2 8736.66 8232.14 204.75 o 3 3 2 6164.09 6031.68 210.56 o 4 3 2 1823.88 1884.82 115.21 o 5 3 2 2439.48 2419.94 161.35 o 6 3 2 916.83 973.65 148.04 o 7 3 2 1777.18 1866.42 152.67 o -7 4 2 3682.25 3741.63 255.44 o -6 4 2 3338.58 3167.29 265.24 o -5 4 2 11686.91 12371.37 454.10 o -4 4 2 5858.94 5753.22 167.23 o -3 4 2 24265.16 24407.91 462.21 o -2 4 2 2168.71 2023.69 98.02 o -1 4 2 29042.07 30107.12 460.64 o 0 4 2 4763.97 4956.18 124.85 o 1 4 2 28444.12 28864.43 544.65 o 2 4 2 1656.31 1514.89 107.91 o 3 4 2 29016.65 29091.92 353.90 o 4 4 2 1329.04 1300.23 113.98 o 5 4 2 10993.49 11639.18 436.86 o 6 4 2 124.20 334.84 108.35 o 7 4 2 4427.86 4574.79 250.57 o -7 5 2 1561.75 1722.42 333.88 o -6 5 2 1424.63 1766.15 206.98 o -5 5 2 1748.14 1896.97 251.84 o -4 5 2 2139.07 2595.20 159.76 o -3 5 2 375.30 473.99 61.09 o -2 5 2 1840.77 1874.25 108.67 o -1 5 2 173.12 281.42 46.88 o 0 5 2 8627.64 8978.48 231.05 o 1 5 2 115.41 104.53 21.05 o 2 5 2 3024.27 3196.97 139.46 o 3 5 2 426.06 517.89 51.25 o 4 5 2 2898.19 2944.64 163.17 o 5 5 2 856.40 800.65 140.66 o 6 5 2 1059.09 1092.98 158.30 o 7 5 2 295.47 419.67 120.02 o -6 6 2 25.29 493.94 212.85 o -5 6 2 5267.76 7446.22 694.55 o -4 6 2 37.89 431.79 101.07 o -3 6 2 6750.67 8443.66 432.51 o -2 6 2 94.95 263.09 55.60 o -1 6 2 15102.55 16292.79 343.97 o 0 6 2 560.26 613.44 72.22 o 1 6 2 7594.99 9498.37 267.48 o 2 6 2 2649.60 2965.53 151.66 o 3 6 2 9470.50 10573.53 364.60 o 4 6 2 1658.65 2005.36 179.68 o 5 6 2 3328.06 4103.05 254.15 o 6 6 2 860.58 753.63 127.95 o -5 7 2 1568.33 1406.97 186.75 o -4 7 2 16.20 889.73 344.11 o -3 7 2 1303.30 1163.22 136.63 o -2 7 2 0.44 566.21 103.90 o -1 7 2 308.88 299.85 51.64 o 0 7 2 1073.26 1470.32 115.16 o 1 7 2 69.65 120.69 37.97 o 2 7 2 436.96 666.97 97.62 o 3 7 2 0.07 148.89 56.80 o 4 7 2 2033.62 1956.88 289.67 o 5 7 2 89.11 597.52 407.14 o -4 8 2 229.29 2797.04 1874.43 o -3 8 2 984.66 1798.46 225.44 o -2 8 2 315.50 1727.75 231.12 o -1 8 2 1905.06 2520.14 166.50 o 0 8 2 1093.19 2874.49 197.54 o 1 8 2 261.11 1056.41 182.75 o 2 8 2 959.40 2113.02 244.91 o 3 8 2 300.02 919.87 173.08 o 4 8 2 950.96 2251.45 371.56 o -2 9 2 334.18 342.07 82.15 o -1 9 2 81.43 526.25 113.51 o 0 9 2 111.60 167.16 47.74 o 1 9 2 16.65 207.09 60.28 o 2 9 2 143.78 223.11 79.60 o -7 0 3 1641.67 1653.31 310.84 o -5 0 3 1485.10 1601.82 109.32 o -3 0 3 1974.71 1947.84 66.91 o -1 0 3 972.90 1066.02 50.89 o 1 0 3 17.92 65.96 24.57 o 3 0 3 1010.02 1037.01 62.39 o 5 0 3 529.19 615.71 65.51 o 7 0 3 1018.75 822.29 230.92 o -8 1 3 3446.30 3040.75 325.48 o -7 1 3 1243.76 1669.86 139.00 o -6 1 3 3241.50 3397.76 148.17 o -5 1 3 955.75 1661.66 101.23 o -4 1 3 3426.14 3530.19 100.45 o -3 1 3 1986.29 2249.47 157.12 o -2 1 3 2734.55 3042.05 80.61 o -1 1 3 2158.24 2370.41 46.43 o 0 1 3 176.96 193.61 32.33 o 1 1 3 3173.25 3474.70 91.21 o 2 1 3 567.90 585.18 33.12 o 3 1 3 826.48 1710.07 297.24 o 4 1 3 748.22 668.77 99.01 o 5 1 3 113.66 640.57 188.27 o 6 1 3 2126.32 1915.49 147.66 o 7 1 3 1.29 427.11 157.18 o 8 1 3 903.55 1016.25 205.83 o -8 2 3 9.82 201.05 94.50 o -7 2 3 2446.81 2674.06 171.91 o -6 2 3 5.61 857.23 87.60 o -5 2 3 2887.15 3206.57 125.89 o -4 2 3 3.87 1266.64 205.47 o -3 2 3 4701.19 4839.28 106.86 o -2 2 3 694.56 1461.70 78.43 o -1 2 3 7086.70 7540.71 117.14 o 0 2 3 7120.23 7754.61 94.43 o 1 2 3 3274.83 3034.16 96.12 o 2 2 3 7273.46 7949.77 354.17 o 3 2 3 2.86 142.65 59.50 o 4 2 3 6066.25 7311.74 386.37 o 5 2 3 137.48 582.13 78.98 o 6 2 3 2018.04 2804.95 218.94 o 7 2 3 154.09 607.33 164.70 o 8 2 3 812.75 1008.38 155.37 o -8 3 3 19.20 308.04 85.31 o -7 3 3 4481.91 4235.30 221.30 o -6 3 3 0.16 682.22 99.10 o -5 3 3 5500.43 5446.83 190.80 o -4 3 3 19.36 879.64 111.56 o -3 3 3 5843.37 5610.36 138.61 o -2 3 3 1468.47 2031.69 110.97 o -1 3 3 11403.45 11927.43 243.41 o 0 3 3 2080.42 2486.32 121.98 o 1 3 3 10063.40 10565.61 308.83 o 2 3 3 5442.69 5567.33 144.96 o 3 3 3 1962.81 2222.20 121.80 o 4 3 3 2372.89 2654.46 139.13 o 5 3 3 74.15 262.91 54.42 o 6 3 3 1655.07 2058.51 167.30 o 7 3 3 8.80 483.06 91.30 o -7 4 3 2412.36 2680.50 347.11 o -6 4 3 330.73 800.47 158.46 o -5 4 3 7802.66 9011.30 572.70 o -4 4 3 3.37 308.14 47.99 o -3 4 3 13106.43 13504.84 233.24 o -2 4 3 56.42 428.48 72.63 o -1 4 3 12011.42 13031.97 292.63 o 0 4 3 10.17 50.39 24.33 o 1 4 3 11857.55 12893.21 353.81 o 2 4 3 2666.10 2732.49 143.72 o 3 4 3 6127.46 6932.45 260.09 o 4 4 3 1265.47 1261.10 129.94 o 5 4 3 2612.45 3064.88 234.23 o 6 4 3 1491.20 1324.48 135.94 o 7 4 3 625.51 948.07 153.64 o -7 5 3 1093.29 1289.60 183.57 o -6 5 3 2854.61 3070.67 270.91 o -5 5 3 1825.90 2028.12 164.34 o -4 5 3 5040.07 5484.84 271.71 o -3 5 3 3204.50 3088.85 111.23 o -2 5 3 6261.83 6604.20 203.05 o -1 5 3 3691.80 3834.24 150.02 o 0 5 3 12446.15 13034.44 281.43 o 1 5 3 425.20 394.74 32.70 o 2 5 3 9245.38 9853.96 316.59 o 3 5 3 189.51 297.84 41.62 o 4 5 3 3254.44 3614.48 185.02 o 5 5 3 52.12 234.74 88.23 o 6 5 3 2380.13 3197.70 466.04 o 7 5 3 91.53 176.18 78.56 o -6 6 3 746.62 749.43 142.89 o -5 6 3 5067.64 6035.55 368.70 o -4 6 3 2246.95 2194.98 186.95 o -3 6 3 10159.06 10561.92 340.46 o -2 6 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