# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_c:\crystal\x-red\158_csthtap_iv\158cs_iv _shelx_title ' ' _shelx_refln_list_code 4 _shelx_F_calc_maximum 451.78 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.6998 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' _cell_length_a 8.4665 _cell_length_b 7.9552 _cell_length_c 8.2297 _cell_angle_alpha 90.000 _cell_angle_beta 103.746 _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 1 0 0 13610.21 16015.11 890.78 o 2 0 0 155979.17 157789.22 3730.91 o 3 0 0 91113.83 93307.80 1572.02 o 4 0 0 20759.05 20475.98 675.99 o 5 0 0 64065.94 65057.57 1164.31 o 6 0 0 3011.18 3478.14 378.73 o 7 0 0 11622.51 11896.52 791.79 o 8 0 0 19.47 -18.71 308.57 o 9 0 0 93.76 -72.75 341.61 o 10 0 0 7897.54 8243.99 1006.44 o 11 0 0 5461.60 4579.66 960.85 o 1 1 0 195.25 313.05 146.21 o 2 1 0 23185.40 23766.09 576.70 o 3 1 0 26176.98 26648.15 622.96 o 4 1 0 37360.30 37838.03 635.43 o 5 1 0 99000.28 100477.32 1125.40 o 6 1 0 4491.28 4416.89 333.04 o 7 1 0 122562.21 121831.89 1599.00 o 8 1 0 11128.70 11792.44 631.94 o 9 1 0 53332.90 53039.14 1318.15 o 10 1 0 36181.52 36238.54 1297.16 o 11 1 0 12266.81 12010.04 975.18 o 0 2 0 114273.09 114332.08 4531.19 o 1 2 0 16769.03 16438.29 421.56 o 2 2 0 136209.02 133087.28 1456.88 o 3 2 0 41260.68 42074.60 704.99 o 4 2 0 17069.11 17751.29 500.29 o 5 2 0 30658.81 31515.91 691.53 o 6 2 0 15.52 -12.72 161.38 o 7 2 0 5825.52 5590.33 464.78 o 8 2 0 15.09 -167.70 217.03 o 9 2 0 658.41 456.69 300.58 o 10 2 0 252.83 342.40 352.76 o 11 2 0 1205.57 925.79 455.15 o 1 3 0 817.79 956.71 164.87 o 2 3 0 3111.87 3244.97 213.81 o 3 3 0 396.83 378.14 132.27 o 4 3 0 4097.11 4465.36 259.39 o 5 3 0 16933.25 17032.12 566.27 o 6 3 0 4612.45 4977.74 417.61 o 7 3 0 14361.02 14749.32 680.20 o 8 3 0 1154.03 1072.09 309.04 o 9 3 0 11992.65 12791.13 867.20 o 10 3 0 4820.48 3942.97 659.93 o 11 3 0 1119.65 1275.21 617.92 o 0 4 0 427.39 315.10 191.17 o 1 4 0 20.05 54.07 104.47 o 2 4 0 0.57 32.08 105.13 o 3 4 0 1165.46 1178.90 182.00 o 4 4 0 273.99 200.55 161.45 o 5 4 0 194.46 418.90 208.15 o 6 4 0 2076.25 1915.04 336.64 o 7 4 0 2.97 89.97 246.50 o 8 4 0 1109.63 986.82 364.96 o 9 4 0 113.44 275.95 348.67 o 10 4 0 854.97 1023.88 484.90 o 11 4 0 1189.68 61.86 1006.42 o 1 5 0 6281.34 5967.02 418.97 o 2 5 0 3145.09 2983.11 288.48 o 3 5 0 5591.82 5701.70 384.74 o 4 5 0 1341.11 1335.07 273.61 o 5 5 0 19186.54 18455.39 732.04 o 6 5 0 805.46 770.68 284.18 o 7 5 0 9407.69 9575.06 693.95 o 8 5 0 1960.89 2086.71 433.77 o 9 5 0 8764.19 9014.58 861.68 o 10 5 0 2742.55 2178.78 686.97 o 0 6 0 58222.96 56348.82 1996.56 o 1 6 0 1539.02 1915.91 309.46 o 2 6 0 61343.93 60246.19 1173.96 o 3 6 0 15348.40 13658.43 826.43 o 4 6 0 21677.31 21748.33 829.36 o 5 6 0 14720.18 14246.34 743.99 o 6 6 0 3595.32 3521.43 486.87 o 7 6 0 3179.11 3983.51 541.38 o 8 6 0 1589.17 1483.81 451.59 o 9 6 0 106.33 -110.93 407.85 o 1 7 0 1618.47 1205.63 330.01 o 2 7 0 1506.46 1457.05 310.85 o 3 7 0 21224.06 20738.81 816.47 o 4 7 0 18419.45 18150.14 891.13 o 5 7 0 44088.17 42133.36 1329.70 o 6 7 0 165.10 90.96 298.73 o 7 7 0 63145.26 62320.03 1825.47 o 8 7 0 3788.25 3194.57 583.71 o 9 7 0 32224.91 30185.07 1746.78 o 0 8 0 140684.52 132425.30 4698.35 o 1 8 0 4682.47 4414.42 577.60 o 2 8 0 66261.18 63703.98 1712.12 o 3 8 0 30216.61 30524.58 1154.74 o 4 8 0 13709.63 13550.58 850.40 o 5 8 0 23422.55 21997.33 1110.31 o 6 8 0 432.89 680.91 396.91 o 7 8 0 5926.63 6711.09 826.06 o 8 8 0 157.93 203.16 571.43 o 1 9 0 264.16 61.08 308.42 o 2 9 0 10680.60 10428.48 951.41 o 3 9 0 3863.44 3610.48 564.95 o 4 9 0 15125.01 15612.94 1033.30 o 5 9 0 33876.60 34174.23 1443.71 o 6 9 0 2510.17 2139.76 547.95 o 7 9 0 44550.65 46899.12 2611.07 o 0 10 0 34945.77 31852.98 2234.56 o 1 10 0 6578.25 6050.31 843.67 o 2 10 0 27639.04 26929.71 1605.26 o 3 10 0 14384.80 14801.38 1238.45 o 4 10 0 1095.39 901.82 472.05 o 5 10 0 11611.64 10906.22 1339.93 o 1 11 0 5953.24 6196.94 1142.73 o 2 11 0 4617.71 5335.06 1722.28 o -11 1 1 2760.00 2696.26 507.83 o -10 1 1 5624.29 6331.65 626.97 o -9 1 1 845.14 700.87 315.31 o -8 1 1 13949.41 13984.84 651.77 o -7 1 1 982.82 838.51 234.41 o -6 1 1 27313.49 28779.11 645.47 o -5 1 1 182.66 189.73 141.24 o -4 1 1 12791.12 11838.47 596.58 o -3 1 1 44132.18 44935.64 672.46 o -2 1 1 8725.34 8693.96 406.02 o 0 1 1 0.87 50.62 160.63 o 1 1 1 1991.89 2166.38 233.74 o 2 1 1 7.94 55.06 123.61 o 3 1 1 3088.32 3589.45 263.02 o 4 1 1 5919.81 5838.92 329.36 o 5 1 1 4410.53 4916.84 333.84 o 6 1 1 7148.38 7585.74 437.08 o 7 1 1 1896.43 1661.72 298.26 o 8 1 1 15109.05 15117.94 816.36 o 9 1 1 2950.04 2771.26 465.63 o 10 1 1 2922.19 2388.36 500.07 o 11 1 1 11844.13 10993.39 960.32 o -11 2 1 8211.75 7355.36 762.56 o -10 2 1 9504.41 9113.19 750.34 o -9 2 1 3836.61 3713.15 470.14 o -8 2 1 2798.25 2767.30 380.24 o -7 2 1 1832.52 1816.55 308.62 o -6 2 1 325.83 475.02 182.61 o -5 2 1 4137.57 4255.28 302.68 o -4 2 1 8710.94 9134.77 404.35 o -3 2 1 35398.28 35609.59 631.11 o -2 2 1 8684.20 8230.88 343.22 o 1 2 1 152223.13 161626.80 3174.71 o 4 2 1 73927.31 75313.44 988.78 o 5 2 1 4816.20 4899.40 319.54 o 6 2 1 36330.17 35635.64 817.98 o 7 2 1 1525.79 1324.50 294.43 o 8 2 1 10651.99 10552.71 723.00 o 9 2 1 158.44 171.09 308.15 o 10 2 1 1684.73 1692.30 450.30 o 11 2 1 981.78 704.11 497.99 o -11 3 1 13405.95 14266.50 1110.83 o -10 3 1 25788.75 23707.40 1155.58 o -9 3 1 9927.39 9726.66 714.03 o -8 3 1 84579.88 83853.17 1516.56 o -7 3 1 135.87 75.14 205.59 o -6 3 1 111884.48 110407.19 1530.63 o -5 3 1 49293.93 49702.72 882.58 o -4 3 1 98476.60 97505.64 1163.76 o -3 3 1 80118.35 79383.13 1031.36 o -2 3 1 14086.85 13957.97 384.97 o 0 3 1 19.50 121.50 118.78 o 1 3 1 12200.36 11668.72 370.37 o 2 3 1 334.94 303.68 117.99 o 3 3 1 373.84 305.99 117.70 o 4 3 1 15795.05 16050.12 478.87 o 5 3 1 1571.34 1693.85 247.71 o 6 3 1 63331.48 65234.26 1142.29 o 7 3 1 1700.57 1645.08 309.73 o 8 3 1 50759.96 51464.28 1503.96 o 9 3 1 31466.62 28692.13 1359.75 o 10 3 1 23521.90 22774.41 1309.26 o 11 3 1 35990.95 34432.11 2205.37 o -11 4 1 25635.26 25581.92 1516.07 o -10 4 1 13880.28 15308.73 965.12 o -9 4 1 1765.06 1622.43 399.78 o -8 4 1 8730.24 9743.66 688.48 o -7 4 1 682.32 666.27 269.11 o -6 4 1 2790.78 2843.01 371.77 o -5 4 1 1864.29 1851.40 274.29 o -4 4 1 17247.96 17116.30 566.66 o -3 4 1 31464.95 31072.26 645.22 o -2 4 1 10494.49 10187.93 375.66 o 0 4 1 405.41 603.75 163.84 o 1 4 1 193699.95 191726.23 2376.44 o 2 4 1 81280.30 82456.23 899.59 o 3 4 1 75382.41 76925.30 1019.23 o 4 4 1 98696.43 100274.31 1248.45 o 5 4 1 4767.63 5176.16 405.46 o 6 4 1 71829.95 71088.98 1414.56 o 7 4 1 143.62 -142.12 242.20 o 8 4 1 19142.51 19505.63 1000.51 o 9 4 1 505.34 544.94 435.76 o 10 4 1 50.84 -280.23 409.29 o -10 5 1 18855.18 18810.75 1196.28 o -9 5 1 16689.73 15570.99 991.43 o -8 5 1 65342.36 63229.84 1631.87 o -7 5 1 2.31 -31.82 260.24 o -6 5 1 109753.55 108129.92 1799.11 o -5 5 1 43198.49 42456.71 1043.19 o -4 5 1 51420.58 50669.52 1031.28 o -3 5 1 70898.11 69978.09 1142.63 o -2 5 1 6496.74 6112.29 374.00 o -1 5 1 39461.68 38151.43 908.70 o 0 5 1 1448.71 1890.73 270.34 o 1 5 1 1373.32 1417.09 214.48 o 2 5 1 757.64 760.59 180.42 o 3 5 1 3184.28 2403.10 259.05 o 4 5 1 11060.27 11070.49 564.74 o 5 5 1 1571.45 1382.80 284.62 o 6 5 1 45184.59 45485.45 1170.45 o 7 5 1 784.38 813.10 314.78 o 8 5 1 51775.20 51974.80 1594.61 o 9 5 1 18639.77 19820.56 1251.09 o 10 5 1 16581.53 16421.68 1676.33 o -10 6 1 11688.28 10680.08 1116.41 o -9 6 1 644.49 702.86 432.72 o -8 6 1 2571.71 2425.38 499.77 o -7 6 1 3855.98 3924.28 541.31 o -6 6 1 634.88 524.14 298.84 o -5 6 1 341.07 116.38 221.20 o -4 6 1 14162.94 13012.36 686.09 o -3 6 1 14372.38 13465.33 642.09 o -2 6 1 15994.10 15351.33 636.97 o -1 6 1 32623.13 32102.27 1002.18 o 0 6 1 1422.15 1510.37 330.21 o 1 6 1 116313.92 113916.90 1601.37 o 2 6 1 20226.35 19891.44 717.01 o 3 6 1 22756.73 23115.80 829.09 o 4 6 1 49669.89 49602.27 1150.48 o 5 6 1 1093.85 1105.16 308.06 o 6 6 1 25377.88 25302.69 988.49 o 7 6 1 2577.31 2850.77 544.77 o 8 6 1 3995.79 3443.82 623.44 o 9 6 1 3280.49 2711.47 687.08 o -9 7 1 2952.31 2402.84 606.67 o -8 7 1 8003.91 8195.17 837.11 o -7 7 1 189.97 343.83 369.27 o -6 7 1 14664.29 14700.54 951.16 o -5 7 1 2778.33 2952.33 484.86 o -4 7 1 5083.13 5050.38 555.05 o -3 7 1 16036.35 16315.36 712.60 o -2 7 1 629.00 559.22 245.66 o -1 7 1 7330.84 8147.09 653.94 o 0 7 1 6004.31 6486.02 650.64 o 1 7 1 5.02 82.77 228.31 o 2 7 1 3260.91 3131.04 433.01 o 3 7 1 2646.41 2791.52 397.22 o 4 7 1 19.55 -30.01 230.38 o 5 7 1 7069.12 7140.03 671.08 o 6 7 1 5266.36 6250.56 668.84 o 7 7 1 679.02 904.72 460.12 o 8 7 1 10720.32 9870.75 958.27 o -8 8 1 250.22 552.52 513.10 o -7 8 1 2187.83 2043.72 548.83 o -6 8 1 539.24 499.23 382.71 o -5 8 1 3856.47 4167.21 588.73 o -4 8 1 2814.62 2595.50 454.73 o -3 8 1 2878.28 2858.92 479.30 o -2 8 1 1897.43 2143.43 409.80 o -1 8 1 162.06 39.28 260.58 o 0 8 1 2412.17 2278.48 468.59 o 1 8 1 13.65 54.97 268.13 o 2 8 1 92.53 30.23 262.75 o 3 8 1 586.01 287.61 289.17 o 4 8 1 543.75 751.19 319.80 o 5 8 1 1971.41 2401.42 505.22 o 6 8 1 51.24 100.40 365.39 o 7 8 1 3350.72 3838.42 735.31 o 8 8 1 417.92 -145.81 728.76 o -7 9 1 564.98 273.75 766.42 o -6 9 1 9723.15 9215.10 947.14 o -5 9 1 27.21 207.95 371.91 o -4 9 1 5605.02 5428.15 694.62 o -3 9 1 2809.25 2370.77 540.02 o -2 9 1 8973.97 9105.99 795.69 o -1 9 1 2446.55 2031.87 485.50 o 0 9 1 4325.65 4503.37 698.81 o 1 9 1 1011.73 834.57 404.58 o 2 9 1 4298.71 4432.19 686.99 o 3 9 1 2830.86 2918.32 569.17 o 4 9 1 6452.18 6632.04 757.33 o 5 9 1 2268.29 2174.69 526.67 o 6 9 1 2290.33 2500.37 657.07 o -5 10 1 6980.33 7012.45 1251.71 o -4 10 1 763.14 847.45 472.82 o -3 10 1 11177.09 11509.79 1044.53 o -2 10 1 42.02 -0.71 408.54 o -1 10 1 19500.89 19826.19 1241.66 o 0 10 1 1456.11 853.10 470.83 o 1 10 1 30120.06 30253.30 1517.30 o 2 10 1 9287.54 8978.48 998.78 o 3 10 1 17718.82 19289.27 1378.90 o 4 10 1 15203.76 14734.40 1180.35 o 5 10 1 3889.26 5003.76 920.48 o -3 11 1 10130.01 11421.02 2312.33 o -2 11 1 3981.83 3076.42 1125.25 o -1 11 1 13286.28 12114.57 1999.15 o 0 11 1 857.48 207.88 651.04 o 1 11 1 3821.86 3590.17 1127.47 o 2 11 1 1240.16 695.18 851.11 o -12 0 2 50196.31 50056.56 2694.69 o -11 0 2 27965.99 29260.03 1907.41 o -10 0 2 10674.07 9309.56 983.11 o -9 0 2 58980.18 56411.78 1991.67 o -8 0 2 1821.35 1717.79 388.91 o -7 0 2 22939.59 23647.59 934.46 o -6 0 2 4457.88 4652.10 472.59 o -5 0 2 1964.79 2307.73 314.83 o -4 0 2 6654.35 7482.82 488.54 o -3 0 2 3587.50 3743.01 307.86 o -1 0 2 710.23 228.23 404.72 o 1 0 2 60897.80 63603.07 1161.14 o 2 0 2 187739.02 198458.48 5456.48 o 3 0 2 138538.11 142765.11 1890.40 o 4 0 2 19855.03 21643.06 737.50 o 5 0 2 178258.44 181785.45 2438.71 o 6 0 2 499.51 433.25 320.38 o 7 0 2 81653.34 77575.46 2229.67 o 8 0 2 12913.30 12078.59 1094.96 o 9 0 2 13967.32 13040.97 1205.30 o 10 0 2 14391.49 14342.80 1453.57 o 11 0 2 3121.11 2233.17 1100.14 o -12 1 2 762.62 483.78 579.80 o -11 1 2 5467.79 5552.00 625.67 o -10 1 2 5183.09 4815.20 567.25 o -9 1 2 35098.09 34836.89 1051.09 o -8 1 2 2656.28 2805.33 347.52 o -7 1 2 92797.63 91768.79 1287.74 o -6 1 2 26740.58 26839.48 652.37 o -5 1 2 129266.20 128116.51 1175.61 o -4 1 2 135491.06 137092.05 1355.36 o -3 1 2 45266.08 45160.79 698.95 o -1 1 2 79.55 155.99 89.89 o 1 1 2 14599.44 14982.42 502.34 o 2 1 2 14231.11 14231.70 368.27 o 3 1 2 5221.23 5900.88 286.33 o 4 1 2 953.42 975.48 182.53 o 5 1 2 4640.21 5147.81 354.34 o 6 1 2 415.41 282.09 221.60 o 7 1 2 24903.93 24632.47 887.48 o 8 1 2 8324.10 8391.93 672.13 o 9 1 2 25920.24 26375.86 1176.47 o 10 1 2 30859.51 29038.50 1293.12 o 11 1 2 3698.20 3199.44 731.97 o -11 2 2 17184.30 17181.87 968.01 o -10 2 2 11637.20 12295.18 814.75 o -9 2 2 23452.53 23019.62 897.50 o -8 2 2 653.65 695.57 274.24 o -7 2 2 17572.28 17475.35 652.31 o -6 2 2 135.04 104.17 159.79 o -5 2 2 11.40 43.26 133.08 o -4 2 2 678.07 651.20 135.31 o -3 2 2 5847.75 5140.35 392.09 o -1 2 2 10.02 1.10 82.46 o 1 2 2 13089.66 13203.61 324.19 o 3 2 2 83480.67 85268.52 885.06 o 4 2 2 22752.91 23147.93 545.04 o 5 2 2 70202.83 71036.31 1035.23 o 6 2 2 4539.98 4934.36 425.31 o 7 2 2 37134.47 36995.14 1108.12 o 8 2 2 7432.02 7824.84 659.85 o 9 2 2 10078.10 10585.00 791.62 o 10 2 2 2104.68 1968.49 493.84 o -11 3 2 38.35 87.55 379.11 o -10 3 2 1218.80 964.74 372.18 o -9 3 2 5368.33 5931.19 570.27 o -8 3 2 59.17 -83.71 226.28 o -7 3 2 17421.88 17138.24 716.79 o -6 3 2 884.37 832.59 224.20 o -5 3 2 14493.47 14771.77 501.78 o -4 3 2 29341.30 28560.76 580.32 o -3 3 2 11416.26 11794.69 346.52 o -2 3 2 53805.77 53800.29 737.16 o -1 3 2 2832.77 3033.73 218.22 o 0 3 2 8371.86 7957.11 286.41 o 1 3 2 4422.84 3737.39 386.08 o 2 3 2 576.27 702.20 131.47 o 3 3 2 2175.74 2352.25 200.11 o 4 3 2 1444.08 1715.10 208.75 o 5 3 2 13.28 -91.17 152.95 o 6 3 2 586.11 527.94 248.45 o 7 3 2 9483.61 9588.25 721.05 o 8 3 2 262.31 325.08 347.36 o 9 3 2 3794.44 4181.41 636.94 o 10 3 2 8907.23 8456.16 853.28 o -11 4 2 7.92 240.01 427.78 o -10 4 2 625.68 804.23 382.55 o -9 4 2 682.52 491.23 332.84 o -8 4 2 488.61 676.05 297.49 o -7 4 2 312.10 386.08 260.12 o -6 4 2 1164.83 1100.75 279.57 o -5 4 2 835.62 710.83 212.41 o -4 4 2 4847.89 5296.81 350.66 o -3 4 2 1247.76 1360.21 167.59 o -2 4 2 4.22 91.39 108.24 o -1 4 2 4905.96 4958.16 220.44 o 0 4 2 415.42 404.44 111.42 o 1 4 2 626.25 633.41 115.66 o 2 4 2 466.74 538.31 128.64 o 3 4 2 0.66 354.10 133.34 o 4 4 2 95.38 95.15 136.58 o 5 4 2 308.77 241.23 184.79 o 6 4 2 619.16 740.63 276.67 o 7 4 2 174.51 -18.75 295.92 o 8 4 2 745.82 644.51 391.16 o 9 4 2 401.83 443.57 415.77 o 10 4 2 122.52 -174.12 465.44 o -10 5 2 283.64 278.33 404.01 o -9 5 2 6725.10 6890.10 731.22 o -8 5 2 744.43 870.55 373.52 o -7 5 2 11683.50 12417.36 777.79 o -6 5 2 217.88 250.23 252.49 o -5 5 2 7459.23 6989.27 502.31 o -4 5 2 22032.91 21298.04 691.32 o -3 5 2 12413.46 12399.52 520.32 o -2 5 2 13093.95 13069.65 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