# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' dyp5o14 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 671.83 _exptl_crystal_F_000 2024.00 _reflns_d_resolution_high 0.7607 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.8934 _cell_length_b 12.7756 _cell_length_c 12.4415 _cell_angle_alpha 90.000 _cell_angle_beta 91.313 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 4 0 0 64013.86 54858.10 1306.15 o 8 0 0 145844.22 137114.27 4480.16 o 10 0 0 53573.49 50702.35 1349.29 o 12 0 0 143915.59 141611.45 3568.04 o 14 0 0 32643.40 32097.17 1055.32 o 16 0 0 42371.24 45017.72 2499.55 o 3 1 0 35416.48 32516.33 592.45 o 5 1 0 23547.94 23337.30 439.30 o 7 1 0 384.71 371.17 63.92 o 9 1 0 1271.77 1235.70 116.51 o 11 1 0 878.42 869.41 204.57 o 13 1 0 3864.69 3565.45 225.62 o 15 1 0 1739.72 1447.36 214.75 o 6 2 0 189195.94 168963.80 3137.17 o 8 2 0 125393.48 118079.19 5271.39 o 10 2 0 62041.21 59204.55 1443.00 o 12 2 0 35246.77 34810.68 774.49 o 14 2 0 99193.02 103566.99 2895.64 o 16 2 0 29941.14 30289.19 1345.21 o 1 3 0 35766.01 33414.43 1461.48 o 3 3 0 3069.75 3332.23 128.08 o 5 3 0 12056.42 11157.90 334.22 o 7 3 0 386.00 542.96 79.86 o 9 3 0 128.70 72.05 88.79 o 11 3 0 1652.72 1689.23 165.47 o 13 3 0 2567.77 2395.33 184.17 o 15 3 0 77.40 37.03 250.64 o 0 4 0 53273.89 46107.79 1111.67 o 2 4 0 37510.35 32662.25 810.32 o 4 4 0 82677.18 75704.54 2337.72 o 6 4 0 57695.73 50304.79 940.41 o 8 4 0 75587.20 73051.99 1463.11 o 10 4 0 45061.62 45159.23 877.36 o 12 4 0 66005.86 66910.32 3204.49 o 14 4 0 38423.96 39481.02 1320.69 o 16 4 0 25105.24 24527.42 1643.72 o 1 5 0 16641.27 16428.49 309.48 o 3 5 0 159.61 255.67 51.13 o 5 5 0 4481.72 4789.02 256.10 o 7 5 0 18592.47 18254.97 445.27 o 9 5 0 797.78 748.91 91.48 o 11 5 0 1009.91 894.95 134.69 o 13 5 0 1871.44 1857.44 204.60 o 15 5 0 1151.00 1483.11 741.55 o 0 6 0 28274.96 24363.35 621.38 o 2 6 0 97630.73 90161.12 1756.90 o 4 6 0 2846.77 2098.62 179.15 o 6 6 0 100145.73 94760.55 3272.15 o 8 6 0 76055.52 67665.05 1827.37 o 10 6 0 13086.73 13447.88 897.64 o 12 6 0 4324.77 4028.14 511.78 o 14 6 0 28013.67 28429.63 1825.05 o 1 7 0 537.60 536.98 76.71 o 3 7 0 3033.36 3147.96 102.37 o 5 7 0 3154.35 2815.03 230.32 o 7 7 0 6306.49 6274.65 358.55 o 9 7 0 5712.58 5529.95 384.02 o 11 7 0 177.59 485.76 357.93 o 13 7 0 13389.00 12432.35 974.08 o 15 7 0 1364.03 741.58 613.72 o 0 8 0 38675.18 37119.07 984.32 o 2 8 0 134.30 306.80 76.70 o 4 8 0 24728.34 25142.30 592.49 o 6 8 0 8402.86 7431.34 384.38 o 8 8 0 136.24 460.19 255.66 o 10 8 0 8502.69 8657.58 691.58 o 12 8 0 9309.88 8452.54 819.64 o 14 8 0 3485.71 3376.81 716.29 o 1 9 0 1445.56 1509.02 102.31 o 3 9 0 24787.31 25776.22 540.76 o 5 9 0 11712.45 11951.35 538.58 o 7 9 0 2743.72 2328.02 306.99 o 9 9 0 8953.46 8658.53 742.89 o 11 9 0 9069.00 9425.60 819.62 o 13 9 0 349.08 409.07 536.91 o 0 10 0 71478.27 72241.47 1851.01 o 2 10 0 359.87 409.08 102.27 o 4 10 0 4553.92 4453.64 179.17 o 6 10 0 28777.56 26979.58 926.78 o 8 10 0 269.75 306.80 332.37 o 10 10 0 14.14 460.18 434.61 o 12 10 0 1685.04 1739.00 588.19 o 1 11 0 6628.06 6402.11 230.48 o 3 11 0 374.26 562.49 102.27 o 5 11 0 36956.71 36746.84 1186.21 o 7 11 0 11789.45 11329.27 820.22 o 9 11 0 1383.09 1432.06 485.88 o 11 11 0 7242.39 7091.40 1024.03 o 0 12 0 2129.52 2199.72 230.20 o 2 12 0 12855.80 13077.49 461.56 o 4 12 0 4439.22 3864.23 179.14 o 6 12 0 3361.66 3197.97 486.09 o 8 12 0 12764.00 12226.25 948.37 o 10 12 0 7549.27 6579.74 819.27 o 1 13 0 1968.36 1764.77 153.46 o 3 13 0 4342.46 4324.59 230.30 o 5 13 0 1588.98 1406.55 409.18 o 7 13 0 307.65 332.37 460.20 o 9 13 0 3138.94 3402.20 716.25 o 0 14 0 42676.22 41807.52 1392.72 o 2 14 0 11471.08 10609.03 384.39 o 4 14 0 7809.37 7528.00 716.95 o 8 14 0 25990.22 28154.93 1849.59 o 1 15 0 197.17 127.83 204.53 o 3 15 0 35823.60 37634.98 2162.34 o 5 15 0 3525.89 2814.05 588.39 o 7 15 0 566.83 715.90 562.49 o 0 16 0 47426.62 48178.00 2630.70 o 2 16 0 38457.21 36355.60 2059.81 o 4 16 0 25169.71 25734.15 1695.06 o -15 1 1 12968.78 12302.78 452.00 o -13 1 1 399.67 525.73 141.27 o -11 1 1 13521.86 12592.38 564.38 o -9 1 1 16958.34 16644.45 372.18 o -7 1 1 30396.23 29611.18 672.48 o -5 1 1 17567.33 15871.23 374.12 o -3 1 1 24225.25 22019.96 651.72 o 3 1 1 2899.60 3267.67 90.60 o 5 1 1 1117.94 1105.36 140.69 o 7 1 1 1364.04 1118.87 268.58 o 9 1 1 591.05 677.79 98.22 o 11 1 1 1748.70 1517.42 131.59 o 13 1 1 540.89 396.31 162.72 o 15 1 1 136.12 490.49 231.74 o -16 2 1 16.28 174.81 524.09 o -14 2 1 7027.97 6419.14 298.30 o -12 2 1 84.26 188.79 108.40 o -10 2 1 10982.44 10448.28 384.64 o -8 2 1 23205.79 23051.97 644.08 o -6 2 1 7864.45 8079.69 197.06 o -4 2 1 39888.48 39033.43 663.00 o -2 2 1 1907.42 1729.04 89.63 o 2 2 1 15392.79 14437.84 375.76 o 4 2 1 58695.46 53167.96 1298.30 o 6 2 1 2061.75 1890.34 204.70 o 8 2 1 507.82 498.93 90.40 o 10 2 1 10986.68 11504.26 435.92 o 12 2 1 3.43 -25.57 122.71 o 14 2 1 788.64 638.07 189.21 o 16 2 1 2378.78 2078.27 422.42 o -15 3 1 12797.82 12278.84 682.24 o -13 3 1 22687.01 21019.04 1001.96 o -11 3 1 19991.82 19526.22 489.51 o -9 3 1 50753.79 49490.83 907.96 o -7 3 1 62679.78 61006.89 1581.29 o -5 3 1 43322.29 42875.09 1707.83 o -1 3 1 421.84 537.05 36.17 o 1 3 1 74144.62 68755.64 1420.42 o 3 3 1 117881.16 105152.07 2464.63 o 5 3 1 4853.69 4869.05 154.92 o 7 3 1 8306.43 7264.30 435.90 o 9 3 1 69614.64 64607.00 4146.97 o 11 3 1 1210.39 1427.49 204.58 o 13 3 1 29248.31 28831.43 797.54 o 15 3 1 11789.19 10684.83 661.15 o -16 4 1 2512.51 2711.17 639.43 o -14 4 1 249.24 169.27 257.95 o -12 4 1 6033.15 6008.21 473.61 o -10 4 1 3823.41 3882.72 345.48 o -8 4 1 1894.62 1852.52 91.52 o -6 4 1 10723.35 11430.16 1026.76 o -4 4 1 17641.08 19952.93 592.92 o -2 4 1 69175.70 64949.74 1224.87 o 0 4 1 33.77 89.48 36.16 o 2 4 1 29301.55 28021.75 717.08 o 4 4 1 2615.45 1960.49 294.36 o 6 4 1 12018.77 11864.12 950.19 o 8 4 1 1487.03 1623.31 191.83 o 10 4 1 20436.92 19949.36 492.48 o 12 4 1 7612.95 7436.30 295.11 o 14 4 1 3806.94 3190.23 360.47 o 16 4 1 260.49 409.06 536.90 o -15 5 1 875.52 869.36 715.95 o -13 5 1 35390.34 34538.28 2369.42 o -11 5 1 97057.59 96584.10 5137.75 o -9 5 1 3800.80 4677.91 499.04 o -7 5 1 38733.48 35897.73 1035.26 o -5 5 1 194298.63 170510.86 4084.58 o -3 5 1 15531.93 15706.11 360.47 o 3 5 1 170291.25 156223.83 3595.83 o 5 5 1 110218.78 118800.13 5351.57 o 7 5 1 54725.86 51630.07 1170.42 o 9 5 1 80782.16 80660.63 1671.72 o 11 5 1 92755.51 87750.98 4035.40 o 13 5 1 17803.69 15997.63 1052.08 o 15 5 1 59512.34 60157.60 3153.94 o -14 6 1 2430.61 2276.39 562.70 o -12 6 1 623.39 519.24 100.47 o -10 6 1 10.02 -230.09 230.09 o -8 6 1 570.05 869.36 230.12 o -6 6 1 23.62 76.70 153.39 o -4 6 1 2623.67 2175.20 230.31 o -2 6 1 8221.06 7875.98 179.58 o 0 6 1 88.74 127.83 76.70 o 2 6 1 3295.48 3004.02 104.16 o 4 6 1 27478.81 26337.27 1950.04 o 6 6 1 19812.96 20788.82 488.85 o 8 6 1 412.32 503.46 127.84 o 10 6 1 7452.68 7297.24 288.07 o 12 6 1 1209.48 1208.54 143.66 o 14 6 1 310.12 178.97 485.77 o -15 7 1 29237.51 29891.40 2081.86 o -13 7 1 51078.66 53794.13 2530.88 o -11 7 1 44354.42 47190.44 2013.60 o -9 7 1 121171.22 116801.84 3000.99 o -7 7 1 48699.85 48329.60 1347.53 o -5 7 1 69169.15 62414.10 1645.91 o -3 7 1 91746.75 86961.55 1504.34 o -1 7 1 58823.56 55459.03 967.00 o 1 7 1 131686.53 126249.76 2132.47 o 3 7 1 285658.41 256496.91 4797.22 o 5 7 1 50755.46 46149.67 1233.88 o 7 7 1 35844.75 35249.62 676.46 o 9 7 1 77516.59 78876.57 1412.73 o 11 7 1 37390.32 40526.74 1391.89 o 13 7 1 35031.72 35731.97 1905.02 o 15 7 1 44348.31 47394.67 2731.83 o -14 8 1 7763.09 7143.04 896.08 o -12 8 1 1098.77 1099.55 511.42 o -10 8 1 1622.25 2429.58 588.21 o -8 8 1 1821.46 1611.34 281.35 o -6 8 1 259.21 306.80 178.97 o -4 8 1 29.61 51.13 25.57 o -2 8 1 3274.67 3685.39 127.97 o 0 8 1 1773.04 2020.87 127.90 o 2 8 1 333.61 536.93 102.27 o 4 8 1 2022.53 1992.64 319.76 o 6 8 1 466.95 485.80 51.14 o 8 8 1 1317.40 1099.67 306.88 o 10 8 1 8282.34 8298.51 691.54 o 12 8 1 135.83 332.36 460.19 o 14 8 1 346.27 -178.97 792.57 o -13 9 1 54939.25 61450.05 3383.76 o -11 9 1 63595.51 67179.94 2693.41 o -9 9 1 50766.54 52695.85 2171.96 o -7 9 1 49330.75 48052.35 1397.32 o -5 9 1 189511.67 184474.92 4537.37 o -3 9 1 94739.92 95991.12 1654.57 o -1 9 1 59537.46 57904.29 1067.00 o 1 9 1 154031.55 146969.88 2459.75 o 3 9 1 57934.45 56821.83 1091.73 o 5 9 1 28150.66 28386.95 592.47 o 7 9 1 126282.99 121538.05 3135.96 o 9 9 1 48713.40 55823.71 2351.83 o 11 9 1 40265.21 38741.50 1830.10 o 13 9 1 17963.22 17982.06 1436.51 o -12 10 1 5064.20 4273.53 742.11 o -10 10 1 4106.08 3940.39 614.09 o -8 10 1 5495.83 5682.48 691.11 o -6 10 1 19603.69 17929.35 744.92 o -4 10 1 5411.06 4608.22 230.41 o -2 10 1 9782.87 9997.05 333.24 o 0 10 1 265.97 306.81 102.27 o 2 10 1 27.36 76.70 102.26 o 4 10 1 1955.11 1688.16 127.89 o 6 10 1 0.16 306.78 204.52 o 8 10 1 3360.73 3121.30 486.10 o 10 10 1 281.25 664.73 588.03 o 12 10 1 2194.26 3171.42 690.55 o -11 11 1 21953.77 21539.33 1566.03 o -9 11 1 19135.96 20891.89 1283.29 o -7 11 1 59990.95 62811.64 2590.17 o -5 11 1 89492.41 89204.10 2453.24 o -3 11 1 78904.40 80680.41 1485.40 o -1 11 1 16642.90 17175.36 410.77 o 1 11 1 109447.73 107194.93 1943.75 o 3 11 1 109764.51 109172.63 2021.23 o 5 11 1 53341.56 49205.23 1164.77 o 7 11 1 71517.94 75428.94 2960.03 o 9 11 1 88280.79 88692.47 3643.47 o 11 11 1 18594.30 16779.07 1411.08 o -10 12 1 3144.59 3044.09 818.58 o -8 12 1 1095.89 1252.98 485.85 o -6 12 1 262.56 690.30 536.90 o -4 12 1 9141.81 8761.37 281.80 o -2 12 1 15.46 25.57 102.26 o 0 12 1 47.83 204.52 127.83 o 2 12 1 9947.58 9916.71 333.12 o 4 12 1 1170.36 971.74 127.86 o 6 12 1 434.19 434.65 383.51 o 8 12 1 1780.70 1483.32 460.34 o 10 12 1 192.06 -281.23 485.76 o -9 13 1 10578.04 9964.75 1024.65 o -7 13 1 39308.81 42846.76 2086.94 o -5 13 1 44126.97 45407.34 2012.37 o -3 13 1 27777.19 28727.29 694.39 o -1 13 1 77080.26 80716.21 1637.72 o 1 13 1 22186.45 22247.37 565.18 o 3 13 1 12799.41 12279.55 384.54 o 5 13 1 66968.56 70113.00 1943.98 o 7 13 1 11904.83 11941.60 922.53 o 9 13 1 26276.80 26359.79 1747.04 o -8 14 1 994.41 1917.75 843.81 o -6 14 1 257.00 -383.50 664.73 o -4 14 1 2974.58 2839.44 639.51 o -2 14 1 8277.98 7605.81 358.52 o 0 14 1 1431.85 1432.08 179.01 o 2 14 1 7805.28 7502.64 307.28 o 4 14 1 13261.34 11432.46 538.30 o 6 14 1 2168.49 1636.86 537.10 o 8 14 1 6922.87 6578.72 972.73 o -7 15 1 21888.28 24255.50 1668.37 o -5 15 1 5901.64 4965.18 742.22 o -3 15 1 21081.09 19560.02 1411.81 o -1 15 1 12696.92 11737.99 538.20 o 1 15 1 10622.54 9939.95 486.75 o 3 15 1 12754.75 12070.89 948.24 o 5 15 1 746.29 -230.12 664.79 o 7 15 1 9961.28 9348.25 973.24 o -4 16 1 2294.45 1636.86 588.25 o -2 16 1 5848.87 6219.10 691.01 o 0 16 1 12912.91 12685.30 666.30 o 2 16 1 3746.35 3069.96 562.83 o 4 16 1 8638.91 10575.10 1075.43 o -16 0 2 46316.93 48762.34 2810.73 o -14 0 2 26683.79 24678.63 899.74 o -12 0 2 133081.14 132846.09 3426.59 o -10 0 2 113533.45 109569.85 2714.87 o -8 0 2 98719.99 92733.60 2376.43 o -6 0 2 153147.78 138027.03 3266.27 o -4 0 2 43514.00 37648.98 918.27 o -2 0 2 124947.89 139312.36 3186.23 o 2 0 2 131742.78 140350.36 3281.21 o 4 0 2 229474.36 228514.08 5196.78 o 6 0 2 170789.59 173882.80 3997.31 o 8 0 2 117345.69 117457.15 2814.30 o 10 0 2 130545.62 134030.09 3202.54 o 12 0 2 24885.60 24840.11 848.58 o 14 0 2 48917.84 50871.24 1601.02 o 16 0 2 120750.96 131828.89 6586.22 o -15 1 2 4728.85 4204.92 447.81 o -13 1 2 8700.92 8554.48 461.06 o -11 1 2 11515.85 10525.97 326.34 o -9 1 2 7775.35 6957.87 217.44 o -7 1 2 15325.17 14607.41 475.68 o -5 1 2 4199.98 3714.93 108.69 o -3 1 2 60879.07 63172.28 1055.65 o -1 1 2 25264.73 28395.54 997.82 o 1 1 2 16584.47 19032.38 507.30 o 3 1 2 37121.80 40905.40 732.52 o 5 1 2 1648.17 1862.31 104.10 o 7 1 2 26.18 63.91 72.31 o 9 1 2 695.15 803.70 116.49 o 11 1 2 4.52 12.78 108.46 o 13 1 2 502.28 448.60 196.42 o 15 1 2 602.47 406.08 305.76 o -16 2 2 24554.58 25836.20 1643.65 o -14 2 2 65721.80 64876.37 1409.30 o -12 2 2 48154.96 47923.67 1005.39 o -10 2 2 147644.56 140737.38 2452.11 o -8 2 2 162884.78 149201.97 2864.85 o -6 2 2 41378.04 38998.71 936.05 o -4 2 2 158532.66 140504.03 2626.79 o -2 2 2 451349.69 379442.31 15581.81 o 0 2 2 77770.09 86892.66 1480.33 o 2 2 2 321574.50 296523.97 18996.02 o 4 2 2 220241.86 196147.19 4566.55 o 6 2 2 120828.98 117870.59 2262.97 o 8 2 2 74657.74 71935.74 1458.40 o 10 2 2 75698.13 76047.30 1682.36 o 12 2 2 71324.63 71358.37 1395.02 o 14 2 2 48303.25 52031.24 1330.99 o 16 2 2 16816.49 14462.17 821.36 o -15 3 2 1223.77 1994.56 664.85 o -13 3 2 1722.45 1352.28 171.27 o -11 3 2 1629.49 1337.86 137.25 o -9 3 2 22.95 25.57 115.04 o -7 3 2 595.41 563.02 76.71 o -5 3 2 4710.75 3771.04 307.43 o -3 3 2 191.81 258.24 36.16 o -1 3 2 3.23 178.96 63.91 o 1 3 2 122011.90 122861.22 2603.92 o 3 3 2 198.30 255.68 61.36 o 5 3 2 8498.59 7833.40 487.55 o 7 3 2 525.65 506.57 85.10 o 9 3 2 826.15 708.17 122.74 o 11 3 2 1942.46 1715.21 162.77 o 13 3 2 144.66 133.51 239.56 o 15 3 2 2764.33 2122.87 406.66 o -16 4 2 47639.88 48584.09 2785.08 o -14 4 2 8937.96 9194.45 665.89 o -12 4 2 29684.49 28531.96 1248.21 o -10 4 2 72349.47 74048.06 3320.20 o -8 4 2 40889.02 40862.80 3947.10 o -6 4 2 119028.80 118829.08 2479.95 o -2 4 2 103736.90 95356.43 1852.35 o 0 4 2 181497.16 176641.89 2900.61 o 2 4 2 30185.70 25380.03 1312.26 o 4 4 2 216931.06 215354.39 9575.43 o 6 4 2 195472.28 175346.38 4095.25 o 8 4 2 37594.89 31894.03 1667.63 o 10 4 2 37590.90 36188.05 906.35 o 12 4 2 79364.88 81973.45 1615.37 o 14 4 2 3067.23 2293.00 343.68 o 16 4 2 24817.64 23318.27 1643.58 o -15 5 2 93.15 -153.39 485.75 o -13 5 2 449.97 612.35 230.11 o -11 5 2 14887.70 15795.70 1552.10 o -9 5 2 254.61 284.43 89.48 o -7 5 2 530.98 588.10 153.42 o -5 5 2 378.02 281.26 153.41 o -3 5 2 2932.21 3131.89 116.52 o -1 5 2 40.15 132.94 42.54 o 1 5 2 1877.63 2359.06 98.29 o 5 5 2 3677.99 4438.24 332.80 o 7 5 2 2961.63 3218.97 177.74 o 9 5 2 7108.20 7076.54 283.12 o 11 5 2 10.48 122.71 134.68 o 13 5 2 1089.32 955.91 230.87 o 15 5 2 2516.20 1483.49 562.70 o -14 6 2 11084.70 10837.39 1024.81 o -12 6 2 18192.53 15809.72 1077.94 o -10 6 2 13859.41 14467.07 615.62 o -8 6 2 10619.46 10615.02 487.16 o -6 6 2 7458.21 6867.77 358.76 o -4 6 2 42828.98 44296.07 1272.28 o -2 6 2 49433.42 50584.03 1095.37 o 0 6 2 32558.13 33693.09 1645.95 o 2 6 2 45366.59 42031.33 1197.67 o 6 6 2 299.71 434.65 79.86 o 10 6 2 57337.86 60227.45 1684.50 o 12 6 2 5017.68 4749.62 317.18 o 14 6 2 37684.54 39759.88 2240.36 o -15 7 2 2112.27 1918.13 895.13 o -13 7 2 257.37 255.67 511.33 o -11 7 2 8597.88 9579.48 768.41 o -9 7 2 12042.46 11384.60 564.10 o -7 7 2 1822.93 1637.00 230.20 o -5 7 2 39001.84 39333.10 1086.84 o -3 7 2 9473.41 9257.01 577.12 o -1 7 2 25453.33 28745.48 557.75 o 1 7 2 24414.82 23366.95 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