# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_veenite _shelx_title ' d2t5_43m in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1604.13 _exptl_crystal_F_000 2642.00 _reflns_d_resolution_high 0.8992 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.4291 _cell_length_b 26.0691 _cell_length_c 8.9618 _cell_angle_alpha 90.000 _cell_angle_beta 117.447 _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 0 -28 0 3006.33 1919.99 1622.65 o 1 -28 0 8992.39 7072.44 1398.27 o 2 -28 0 1844.69 3615.99 1187.44 o 1 -27 0 4606.48 2673.38 1120.00 o 2 -27 0 20637.57 20306.03 3054.14 o 3 -27 0 4022.00 3704.78 1253.40 o 0 -26 0 18734.64 16014.07 2625.12 o 1 -26 0 699.99 164.09 904.95 o 2 -26 0 8729.38 9376.96 1584.42 o 3 -26 0 10612.66 11390.43 3653.08 o 1 -25 0 10837.73 9967.76 1177.38 o 2 -25 0 64323.26 63494.75 10169.15 o 3 -25 0 8531.11 8931.15 1534.42 o 4 -25 0 4724.90 5475.46 1340.21 o 0 -24 0 5671.11 4290.24 1690.61 o 1 -24 0 2617.28 2911.33 835.48 o 2 -24 0 2279.85 2900.71 1101.18 o 3 -24 0 111.85 145.36 920.39 o 4 -24 0 54955.87 54507.54 3963.17 o 1 -23 0 6697.71 4737.75 931.03 o 2 -23 0 6046.98 6432.79 1071.69 o 3 -23 0 2019.56 1183.90 1299.82 o 4 -23 0 7890.07 8060.82 1516.33 o 5 -23 0 13.08 654.53 525.61 o 0 -22 0 145905.14 139337.53 6991.82 o 1 -22 0 3448.68 3971.63 900.93 o 2 -22 0 866.91 638.20 708.58 o 3 -22 0 3473.51 3123.25 1165.81 o 4 -22 0 8947.11 8506.78 2633.61 o 5 -22 0 2636.96 2607.90 775.68 o 1 -21 0 8584.33 8018.91 1059.39 o 2 -21 0 3657.69 4357.88 930.53 o 3 -21 0 6492.67 8063.86 1435.67 o 4 -21 0 8071.30 8263.61 1527.45 o 5 -21 0 1778.11 1423.13 662.02 o 0 -20 0 93210.24 88401.44 2875.83 o 1 -20 0 16481.78 15306.15 1294.24 o 2 -20 0 14752.30 14164.01 1283.80 o 3 -20 0 4039.59 4473.33 1257.85 o 4 -20 0 110366.10 104483.73 6520.32 o 5 -20 0 2028.72 2281.56 720.90 o 6 -20 0 1392.96 924.13 722.99 o 1 -19 0 2564.24 2814.60 814.55 o 2 -19 0 63351.21 64763.98 2898.10 o 3 -19 0 1716.03 1560.54 1082.20 o 4 -19 0 360.94 365.41 947.12 o 5 -19 0 7029.69 5996.84 923.99 o 6 -19 0 22178.69 21149.35 1521.20 o 0 -18 0 66765.99 64951.43 2412.46 o 1 -18 0 109.54 133.46 458.03 o 2 -18 0 58737.82 57979.19 2100.28 o 3 -18 0 2092.76 2640.96 1121.28 o 4 -18 0 5466.04 5320.55 1334.94 o 5 -18 0 276.72 495.11 581.92 o 6 -18 0 21283.46 21612.44 1527.15 o 1 -17 0 4117.50 4816.36 629.26 o 2 -17 0 218153.95 216612.98 4299.77 o 3 -17 0 5926.41 6952.92 1336.12 o 4 -17 0 33045.60 29071.17 2279.78 o 5 -17 0 5397.69 5794.63 892.19 o 6 -17 0 490.01 430.31 585.40 o 0 -16 0 77789.39 74402.52 2414.60 o 1 -16 0 1270.66 1246.24 461.83 o 2 -16 0 63.17 482.35 641.00 o 3 -16 0 1669.83 1180.96 951.79 o 4 -16 0 26292.93 28193.20 2230.30 o 5 -16 0 11997.57 11637.82 1121.63 o 6 -16 0 33172.94 33665.38 1724.24 o 1 -15 0 2057.58 1757.92 465.95 o 2 -15 0 10970.06 12509.57 1068.24 o 3 -15 0 6024.59 6541.97 1291.84 o 4 -15 0 23137.38 23503.78 2056.29 o 5 -15 0 11761.02 13808.08 1526.51 o 6 -15 0 100166.09 99277.21 2705.08 o 7 -15 0 489.50 -207.24 494.26 o 0 -14 0 272240.94 271675.06 11316.05 o 1 -14 0 5589.12 5007.86 561.43 o 2 -14 0 6270.45 6660.74 835.06 o 3 -14 0 1405.63 914.29 547.60 o 4 -14 0 1901.21 1731.26 584.37 o 5 -14 0 14578.74 15337.14 1540.50 o 6 -14 0 6717.41 7315.00 952.90 o 7 -14 0 858.55 661.73 684.05 o 1 -13 0 542.16 421.41 355.92 o 2 -13 0 19150.89 20440.50 1203.20 o 3 -13 0 5948.84 5493.16 780.13 o 4 -13 0 119059.94 119646.16 4520.31 o 5 -13 0 1472.97 1786.31 622.25 o 6 -13 0 318.86 390.97 404.07 o 7 -13 0 454.48 793.76 491.02 o 0 -12 0 48362.38 45711.08 3729.54 o 1 -12 0 98.68 -79.25 313.53 o 2 -12 0 385296.75 391613.25 17391.77 o 3 -12 0 6847.87 7965.87 732.53 o 4 -12 0 79626.46 84099.14 2128.87 o 5 -12 0 1023.84 824.64 402.71 o 6 -12 0 2493.25 2981.28 526.30 o 7 -12 0 2683.54 3381.40 650.32 o 1 -11 0 5674.89 5175.43 489.26 o 2 -11 0 36852.97 15499.25 12684.50 o 3 -11 0 3335.26 2464.20 475.91 o 4 -11 0 15089.52 14961.18 792.64 o 5 -11 0 73.18 289.15 337.78 o 6 -11 0 1650.70 1725.12 608.21 o 7 -11 0 813.45 356.68 436.54 o 0 -10 0 1813.17 3264.34 668.62 o 1 -10 0 1334.63 1516.09 349.94 o 2 -10 0 202683.20 205364.67 11277.82 o 3 -10 0 4900.91 5381.81 498.61 o 4 -10 0 118678.39 124018.69 3449.37 o 5 -10 0 1303.39 1027.04 373.89 o 6 -10 0 966.86 487.94 374.12 o 7 -10 0 255.95 303.89 404.81 o 1 -9 0 962.76 1285.69 328.89 o 2 -9 0 140510.73 154210.22 9415.21 o 3 -9 0 14387.15 14580.47 824.35 o 4 -9 0 90184.77 89425.30 2007.72 o 5 -9 0 4007.24 3720.52 492.19 o 6 -9 0 34201.27 32294.04 1388.09 o 7 -9 0 1765.43 1325.87 522.52 o 0 -8 0 951529.06 855056.19 29250.13 o 1 -8 0 6494.75 5869.05 651.18 o 2 -8 0 11619.01 12866.15 1130.29 o 3 -8 0 4561.52 4722.83 558.96 o 4 -8 0 3006.31 2896.08 408.57 o 5 -8 0 549.23 520.73 328.13 o 6 -8 0 84339.19 83508.28 2777.40 o 7 -8 0 1835.45 1174.44 534.16 o 1 -7 0 1984.60 3076.51 508.94 o 2 -7 0 16901.01 16733.73 1188.86 o 3 -7 0 2585.52 3003.26 438.99 o 4 -7 0 87102.16 85549.94 1923.94 o 5 -7 0 2296.63 1735.37 400.26 o 6 -7 0 185732.70 184980.31 4858.68 o 7 -7 0 5540.20 5071.60 710.18 o 8 -7 0 57.28 292.04 462.91 o 0 -6 0 51438.43 49487.74 1699.11 o 2 -6 0 272232.94 296121.88 17826.11 o 3 -6 0 2628.45 2463.12 320.48 o 4 -6 0 263658.56 260998.94 10999.23 o 5 -6 0 4645.80 4092.09 472.70 o 6 -6 0 9682.08 9482.47 801.29 o 7 -6 0 1964.87 2123.24 534.84 o 8 -6 0 4341.12 3581.58 683.18 o 1 -5 0 3656.73 593.83 1906.50 o 2 -5 0 613228.38 581715.00 29605.87 o 3 -5 0 2135.66 2081.32 289.07 o 4 -5 0 305810.81 294574.78 9983.92 o 5 -5 0 2685.44 1708.99 375.25 o 6 -5 0 10518.24 11313.60 857.61 o 7 -5 0 413.31 148.72 395.64 o 8 -5 0 3338.86 4353.30 795.33 o 0 -4 0 6185.96 5088.82 628.67 o 2 -4 0 304145.41 289338.41 11555.93 o 3 -4 0 1026.02 1211.17 242.67 o 4 -4 0 12393.86 11709.22 736.96 o 5 -4 0 4414.05 4321.60 455.69 o 6 -4 0 1290.03 980.23 419.62 o 7 -4 0 8453.58 10178.17 879.55 o 8 -4 0 6262.43 6443.34 928.91 o 1 -3 0 111.31 647.85 181.70 o 2 -3 0 392295.72 392269.63 14134.68 o 3 -3 0 357.75 63.86 176.49 o 4 -3 0 91604.84 89462.09 2465.94 o 5 -3 0 2936.35 2811.61 415.81 o 6 -3 0 10094.92 9022.41 975.14 o 7 -3 0 4543.19 5181.19 691.65 o 8 -3 0 78877.59 78805.99 2514.03 o 2 -2 0 243907.66 233327.39 11825.70 o 3 -2 0 1600.75 1899.34 260.10 o 4 -2 0 229194.36 230811.08 6669.34 o 5 -2 0 379.96 413.69 264.08 o 6 -2 0 7459.09 7754.03 1335.05 o 7 -2 0 6607.46 8063.01 790.16 o 8 -2 0 45845.14 46582.41 1979.22 o 1 -1 0 591.90 688.16 98.39 o 3 -1 0 7822.23 8484.98 538.31 o 4 -1 0 32976.46 30873.90 1537.68 o 5 -1 0 5454.50 4979.31 413.53 o 6 -1 0 190049.59 188263.22 7182.12 o 7 -1 0 937.28 874.72 469.01 o 8 -1 0 840.83 530.58 548.46 o 1 0 0 135.44 184.22 69.84 o 2 0 0 758.84 335.95 153.62 o 3 0 0 13966.15 13766.19 469.06 o 4 0 0 34826.08 34833.70 1433.46 o 5 0 0 1510.82 1650.88 400.57 o 6 0 0 369.63 1317.00 443.73 o 7 0 0 990.11 1017.23 525.40 o 8 0 0 6179.04 6293.64 891.70 o 1 1 0 96.07 120.72 131.74 o 3 1 0 7407.12 7139.06 499.07 o 4 1 0 32487.86 28753.64 1417.51 o 5 1 0 5983.89 5839.38 578.51 o 6 1 0 193885.06 197810.03 5676.81 o 7 1 0 1729.12 1620.57 832.56 o 8 1 0 909.72 701.27 522.12 o 2 2 0 241996.42 144355.28 76134.01 o 3 2 0 3014.57 3007.69 344.72 o 4 2 0 226028.55 216317.41 8956.34 o 5 2 0 222.38 605.00 350.75 o 6 2 0 7844.99 8430.62 734.54 o 7 2 0 5781.75 6543.78 1520.70 o 8 2 0 46430.96 46675.04 3950.42 o 1 3 0 684.42 1205.98 161.34 o 2 3 0 391362.38 386277.69 13737.27 o 3 3 0 1038.11 423.57 412.78 o 4 3 0 90865.09 90170.90 3305.84 o 5 3 0 2829.40 3875.73 510.79 o 6 3 0 7924.25 8042.59 1380.52 o 7 3 0 6503.62 6538.53 930.26 o 8 3 0 78574.50 75092.29 2494.02 o 2 4 0 302176.50 300568.78 11360.99 o 3 4 0 806.27 1344.80 290.00 o 4 4 0 10837.11 10216.75 623.18 o 5 4 0 3106.70 1424.24 1144.09 o 6 4 0 1216.56 1203.19 577.70 o 7 4 0 6567.94 5975.67 831.86 o 8 4 0 6492.97 7308.53 978.68 o 1 5 0 5432.82 6290.90 438.99 o 2 5 0 609333.25 616745.50 24512.54 o 3 5 0 1868.14 1786.86 381.21 o 4 5 0 310965.94 317619.31 6796.91 o 5 5 0 3412.55 3099.75 575.85 o 6 5 0 10339.35 11117.04 995.33 o 7 5 0 591.74 746.27 494.26 o 8 5 0 2991.28 4320.93 810.38 o 2 6 0 275276.13 291867.13 9856.39 o 3 6 0 2057.99 2624.67 352.44 o 4 6 0 264785.19 275517.28 7569.51 o 5 6 0 4559.79 3855.88 661.62 o 6 6 0 10223.31 10309.24 987.71 o 7 6 0 2038.40 1779.81 600.72 o 8 6 0 4896.68 4559.65 824.07 o 1 7 0 1915.17 2571.67 331.59 o 2 7 0 12303.53 11526.41 574.35 o 3 7 0 1282.70 1402.78 313.30 o 4 7 0 89660.71 91652.56 2026.56 o 5 7 0 1896.45 1728.53 537.02 o 6 7 0 181564.20 182907.20 6762.44 o 7 7 0 5870.79 6991.04 928.28 o 8 7 0 137.35 643.59 764.60 o 0 8 0 937571.75 846001.81 7425.09 o 1 8 0 7291.84 7794.39 624.15 o 2 8 0 12915.48 13094.28 692.82 o 3 8 0 7592.35 7799.91 465.90 o 4 8 0 1970.44 1422.19 481.65 o 5 8 0 252.89 315.71 460.69 o 6 8 0 83887.32 81981.26 2376.01 o 7 8 0 1621.14 1433.73 739.11 o 1 9 0 1856.07 2227.89 331.68 o 2 9 0 143820.73 150399.27 4859.53 o 3 9 0 11571.04 10789.56 537.37 o 4 9 0 89588.98 91528.66 5560.32 o 5 9 0 3714.24 4188.33 1125.66 o 6 9 0 34881.21 34892.71 1987.95 o 7 9 0 1816.27 1717.15 676.83 o 0 10 0 898.51 3087.10 926.01 o 1 10 0 3128.26 3994.29 407.06 o 2 10 0 203134.11 221996.45 13430.83 o 3 10 0 5167.58 5319.77 423.07 o 4 10 0 118482.38 124164.76 3496.44 o 5 10 0 853.84 417.42 522.09 o 6 10 0 2279.95 3897.15 776.36 o 7 10 0 389.55 111.62 563.15 o 1 11 0 4542.97 5637.44 479.95 o 2 11 0 36905.00 39392.98 2323.69 o 3 11 0 3940.94 3314.77 382.48 o 4 11 0 15158.97 15576.01 714.27 o 5 11 0 55.68 318.92 322.27 o 6 11 0 1536.84 1615.68 453.55 o 7 11 0 810.60 280.08 378.52 o 0 12 0 48858.88 52770.17 3398.21 o 1 12 0 6.83 26.42 280.57 o 2 12 0 394356.59 425531.94 24460.72 o 3 12 0 5585.96 5600.09 472.62 o 4 12 0 79943.70 80107.00 3717.91 o 5 12 0 1971.60 2334.86 479.96 o 6 12 0 2892.21 3060.68 543.85 o 7 12 0 2658.46 2527.60 562.57 o 1 13 0 1175.28 567.34 348.64 o 2 13 0 8252.25 8731.34 757.81 o 3 13 0 5952.47 5692.06 503.12 o 4 13 0 118925.55 122973.08 4381.30 o 5 13 0 1379.74 1068.14 437.18 o 6 13 0 216.65 182.44 372.11 o 7 13 0 570.28 34.66 381.03 o 0 14 0 274111.97 308731.72 7777.67 o 1 14 0 4451.59 4169.76 504.23 o 2 14 0 6733.39 7475.87 629.00 o 3 14 0 1469.36 1746.08 399.64 o 4 14 0 1126.14 1400.90 636.16 o 5 14 0 13288.05 13697.29 1031.83 o 6 14 0 6409.28 6024.13 710.73 o 7 14 0 461.25 786.00 463.98 o 1 15 0 1899.34 1897.06 448.71 o 2 15 0 11397.67 13102.80 768.62 o 3 15 0 6300.43 6186.02 570.67 o 4 15 0 23750.45 25446.56 997.67 o 5 15 0 11602.87 12354.42 912.65 o 6 15 0 101400.23 99710.79 3467.89 o 7 15 0 256.33 27.13 389.86 o 0 16 0 78674.73 90563.10 2604.50 o 1 16 0 1296.23 1524.74 448.23 o 2 16 0 109.58 -98.94 342.22 o 3 16 0 1615.09 1449.60 414.08 o 4 16 0 25123.87 25969.46 1039.67 o 5 16 0 11731.95 12585.44 811.12 o 6 16 0 32260.37 32854.19 2331.28 o 1 17 0 3409.11 4045.59 586.88 o 2 17 0 226283.50 251212.28 10810.39 o 3 17 0 5226.33 4942.39 584.55 o 4 17 0 33111.46 33938.81 1462.89 o 5 17 0 7304.06 7092.43 681.33 o 6 17 0 745.39 869.10 465.44 o 0 18 0 62055.30 70307.68 2509.77 o 1 18 0 47.60 -287.93 389.25 o 2 18 0 58672.37 66823.98 2903.70 o 3 18 0 2417.08 3031.12 530.74 o 4 18 0 6809.59 7006.15 679.93 o 5 18 0 381.79 351.38 379.56 o 6 18 0 21115.25 21368.93 1254.61 o 1 19 0 2189.19 2769.93 593.75 o 2 19 0 65678.27 68608.32 1688.22 o 3 19 0 1430.67 1405.51 497.34 o 4 19 0 234.30 348.71 419.85 o 5 19 0 7133.51 7098.89 711.26 o 6 19 0 23534.47 22190.16 1316.69 o 1 20 0 15887.55 14082.57 964.30 o 2 20 0 12895.28 13698.10 916.83 o 3 20 0 3671.44 4680.21 644.06 o 4 20 0 113253.95 115260.80 5090.06 o 5 20 0 2797.30 2444.93 548.31 o 6 20 0 1715.65 1729.48 615.59 o 1 21 0 8286.08 8466.88 823.63 o 2 21 0 2988.98 4258.44 649.21 o 3 21 0 6649.29 6985.02 746.98 o 4 21 0 8038.05 8876.05 806.31 o 5 21 0 1251.22 1158.97 487.23 o 0 22 0 141138.47 155183.22 3845.42 o 1 22 0 3368.20 3423.20 653.57 o 2 22 0 999.30 1313.96 512.52 o 3 22 0 4037.38 3924.99 651.82 o 4 22 0 9702.13 9889.19 840.71 o 5 22 0 3085.95 2950.60 606.52 o 1 23 0 7260.39 6981.85 802.67 o 2 23 0 6871.38 6886.44 771.88 o 3 23 0 1178.54 1544.82 557.43 o 4 23 0 7280.90 7824.96 804.93 o 5 23 0 100.37 702.33 469.54 o 0 24 0 2307.07 2710.91 947.25 o 1 24 0 3675.89 3945.74 688.61 o 2 24 0 2221.52 2364.66 607.09 o 3 24 0 36.70 -69.37 478.23 o 4 24 0 55819.45 53970.21 2573.84 o 1 25 0 11363.41 11855.72 1183.16 o 2 25 0 67292.10 67479.39 2356.70 o 3 25 0 8499.81 8043.30 982.97 o 4 25 0 4236.93 5414.02 880.48 o 0 26 0 20059.44 18877.07 2642.11 o 1 26 0 922.98 1043.98 935.76 o 2 26 0 7093.96 7729.20 1327.97 o 3 26 0 10822.35 10227.74 2416.98 o 1 27 0 4470.80 3721.84 1202.04 o 2 27 0 16509.44 14262.46 1647.15 o 3 27 0 5296.32 7773.41 2217.33 o 0 28 0 3776.54 3194.32 1597.16 o 1 28 0 8275.71 8598.42 1480.34 o 2 28 0 2061.46 3420.25 1100.84 o -2 -28 1 197.80 475.75 1410.26 o -1 -28 1 12589.70 10116.45 1609.90 o 0 -28 1 19744.01 16173.30 1868.65 o 1 -28 1 2878.69 3610.60 1792.56 o -3 -27 1 1352.68 1802.29 1016.02 o -2 -27 1 84732.45 79678.08 3372.32 o -1 -27 1 1257.46 2054.00 1094.09 o 0 -27 1 49474.75 45114.82 9468.27 o 1 -27 1 1210.63 1777.44 1087.11 o 2 -27 1 840.08 1705.84 1043.40 o -4 -26 1 27558.95 29207.37 2412.67 o -3 -26 1 4008.35 3435.22 1482.47 o -2 -26 1 28.04 897.32 900.13 o -1 -26 1 2021.92 2313.40 1054.26 o 0 -26 1 39790.32 35321.58 4719.27 o 1 -26 1 3881.71 3111.27 911.05 o 2 -26 1 31449.21 33309.65 8142.97 o 3 -26 1 8268.35 8456.06 1754.33 o -4 -25 1 171.79 149.65 851.44 o -3 -25 1 7988.74 7392.92 1438.73 o -2 -25 1 39222.14 37855.54 2551.20 o -1 -25 1 11638.33 11137.17 1573.81 o 0 -25 1 2098.62 1570.43 1041.07 o 1 -25 1 179.90 308.01 698.91 o 2 -25 1 44516.88 48305.55 9391.81 o 3 -25 1 469.52 -708.43 752.35 o -5 -24 1 323.00 -66.72 842.72 o -4 -24 1 6092.74 8348.49 2055.92 o -3 -24 1 21.56 -350.12 836.27 o -2 -24 1 161.42 736.13 692.11 o -1 -24 1 1919.67 2772.13 804.92 o 0 -24 1 10589.23 11058.01 1573.20 o 1 -24 1 2472.80 2203.45 823.11 o 2 -24 1 1697.61 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