# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Venkat61 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 416.58 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.6899 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.6685 _cell_length_b 10.1323 _cell_length_c 16.7220 _cell_angle_alpha 76.607 _cell_angle_beta 79.481 _cell_angle_gamma 77.910 _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 3278.95 3265.55 60.78 o 2 0 0 36920.55 38875.43 537.42 o 3 0 0 35.98 20.98 12.99 o 4 0 0 2516.51 2720.92 64.00 o 5 0 0 11.04 4.79 20.12 o 6 0 0 5319.36 5394.30 118.66 o 7 0 0 825.75 883.03 56.41 o 8 0 0 1175.31 1207.23 54.31 o 9 0 0 4685.53 4592.00 166.42 o 10 0 0 386.09 416.96 64.01 o 11 0 0 400.87 296.26 62.18 o -11 1 0 154.12 124.36 53.03 o -10 1 0 7.54 -7.32 43.89 o -9 1 0 1064.62 868.66 76.81 o -8 1 0 3612.07 3488.22 95.04 o -7 1 0 13981.31 13373.74 209.40 o -6 1 0 4102.07 4190.58 81.29 o -5 1 0 1145.06 1034.04 38.17 o -4 1 0 5022.85 4887.40 201.16 o -3 1 0 185.42 183.93 20.01 o -2 1 0 2199.53 2160.87 51.72 o -1 1 0 6506.74 6677.65 84.35 o 0 1 0 11642.87 12582.03 117.24 o 1 1 0 1015.68 962.99 14.63 o 2 1 0 37832.73 39241.16 468.16 o 3 1 0 2176.95 2366.60 43.29 o 4 1 0 1664.49 1787.80 39.04 o 5 1 0 11.67 13.93 16.66 o 6 1 0 36.85 51.28 17.65 o 7 1 0 841.55 820.57 33.75 o 8 1 0 125.03 145.19 28.36 o 9 1 0 5397.79 5032.72 175.56 o 10 1 0 20.83 -16.46 42.06 o 11 1 0 3825.52 3736.14 153.62 o -11 2 0 1082.82 1163.09 102.41 o -10 2 0 330.63 347.46 65.84 o -9 2 0 56.56 66.68 33.55 o -8 2 0 144.39 131.72 31.03 o -7 2 0 2669.77 2652.29 93.68 o -6 2 0 5252.18 5159.50 97.12 o -5 2 0 9713.38 9128.61 146.76 o -4 2 0 4309.52 4168.42 76.01 o -3 2 0 1240.99 1109.23 38.79 o -2 2 0 905.21 855.06 36.02 o -1 2 0 4229.95 4514.91 61.26 o 0 2 0 7613.46 7743.63 79.58 o 1 2 0 3583.80 3561.81 40.69 o 2 2 0 35304.94 36382.91 390.43 o 3 2 0 245.37 254.17 12.99 o 4 2 0 8344.57 8245.38 140.20 o 5 2 0 443.77 359.84 19.34 o 6 2 0 181.51 218.28 19.34 o 7 2 0 1007.23 973.70 34.06 o 8 2 0 1061.97 961.92 65.84 o 9 2 0 25.66 20.12 38.40 o 10 2 0 141.95 82.29 45.72 o 11 2 0 4272.80 4116.52 162.76 o -10 3 0 33.84 -43.89 43.89 o -9 3 0 2829.27 2904.04 124.36 o -8 3 0 12.96 36.65 31.66 o -7 3 0 361.89 314.18 35.54 o -6 3 0 3921.90 3857.81 104.94 o -5 3 0 12341.80 12368.45 193.57 o -4 3 0 6554.15 6815.99 125.81 o -3 3 0 3522.93 3562.71 96.48 o -2 3 0 4636.75 4596.91 85.21 o -1 3 0 1662.95 1766.99 28.43 o 0 3 0 23714.44 25412.36 253.35 o 1 3 0 28590.28 30072.87 302.20 o 2 3 0 1275.54 1272.48 18.40 o 3 3 0 1283.29 1258.41 21.16 o 4 3 0 14471.67 14626.84 208.34 o 5 3 0 326.17 291.67 16.38 o 6 3 0 6465.71 6636.84 224.71 o 7 3 0 5517.97 5270.46 160.93 o 8 3 0 1635.33 1554.44 78.64 o 9 3 0 95.22 122.53 40.23 o 10 3 0 233.08 208.48 49.38 o 11 3 0 228.35 267.00 54.86 o -10 4 0 7.85 18.29 49.38 o -9 4 0 1457.66 1437.10 72.38 o -8 4 0 280.64 391.09 162.76 o -7 4 0 89.72 121.61 33.62 o -6 4 0 183.32 180.00 40.23 o -5 4 0 2561.58 2545.80 61.18 o -4 4 0 10771.47 10597.73 167.88 o -3 4 0 11870.33 11482.66 203.04 o -2 4 0 5390.83 5490.56 85.79 o -1 4 0 113.27 138.07 26.13 o 0 4 0 21887.53 22827.90 280.83 o 1 4 0 356.06 432.23 33.22 o 2 4 0 284.33 254.55 8.94 o 3 4 0 347.34 382.75 32.02 o 4 4 0 4747.93 5095.09 76.64 o 5 4 0 3280.67 3452.19 49.47 o 6 4 0 9664.41 9854.06 127.49 o 7 4 0 482.63 422.44 42.06 o 8 4 0 807.22 797.34 58.52 o 9 4 0 1256.21 1254.52 73.15 o 10 4 0 2.00 -21.95 34.75 o 11 4 0 281.03 310.89 54.86 o -10 5 0 345.07 424.27 73.15 o -9 5 0 1881.61 1921.00 82.11 o -8 5 0 476.04 487.48 49.67 o -7 5 0 1856.25 1860.19 75.00 o -6 5 0 1.09 1.13 27.06 o -5 5 0 1431.28 1354.66 61.26 o -4 5 0 577.70 675.41 30.36 o -3 5 0 6678.88 6669.04 111.85 o -2 5 0 15149.96 15582.61 247.81 o -1 5 0 5170.82 4964.82 73.36 o 0 5 0 7054.74 7143.95 96.57 o 1 5 0 104.80 127.49 10.72 o 2 5 0 18082.70 18699.60 211.97 o 3 5 0 119.88 163.32 12.26 o 4 5 0 234.65 227.73 29.11 o 5 5 0 3470.41 3579.78 114.30 o 6 5 0 2373.32 2450.53 84.12 o 7 5 0 4338.36 4308.54 133.50 o 8 5 0 3964.78 3875.12 128.01 o 9 5 0 2048.49 2174.39 95.10 o 10 5 0 577.93 596.17 60.35 o 11 5 0 1073.03 991.18 76.81 o 12 5 0 354.74 338.32 56.69 o -10 6 0 173.05 102.41 65.84 o -9 6 0 4378.44 4816.22 202.99 o -8 6 0 1024.37 1074.67 78.64 o -7 6 0 4448.32 4350.88 119.61 o -6 6 0 839.42 804.76 106.07 o -5 6 0 3682.69 3681.99 76.97 o -4 6 0 658.84 629.17 47.40 o -3 6 0 283.77 263.79 22.95 o -2 6 0 1118.60 1074.81 35.54 o -1 6 0 2144.13 2265.60 49.95 o 0 6 0 3333.67 3328.29 53.75 o 1 6 0 3496.26 3811.83 63.09 o 2 6 0 8134.21 8140.20 98.60 o 3 6 0 574.31 642.35 21.21 o 4 6 0 2537.10 2634.54 56.63 o 5 6 0 1031.14 1140.42 34.25 o 6 6 0 244.49 194.28 23.98 o 7 6 0 2060.40 2089.55 66.31 o 8 6 0 6983.40 6771.87 193.85 o 9 6 0 1548.07 1583.70 78.64 o 10 6 0 787.25 841.23 64.01 o 11 6 0 753.70 883.29 71.32 o -9 7 0 1130.52 1029.91 77.72 o -8 7 0 646.67 602.46 81.38 o -7 7 0 1515.56 1504.38 75.89 o -6 7 0 21.00 -22.07 29.07 o -5 7 0 3219.37 3253.78 194.76 o -4 7 0 1052.35 1113.89 41.81 o -3 7 0 1168.67 1221.32 42.77 o -2 7 0 29.93 28.72 17.89 o -1 7 0 96.28 83.52 18.63 o 0 7 0 4801.69 4632.34 116.70 o 1 7 0 4628.41 4715.55 70.42 o 2 7 0 11450.47 11558.53 165.22 o 3 7 0 6.52 6.24 17.95 o 4 7 0 12687.70 13017.69 208.77 o 5 7 0 40.22 38.11 21.03 o 6 7 0 937.22 922.03 39.97 o 7 7 0 47.02 32.03 30.17 o 8 7 0 640.10 581.27 39.75 o 9 7 0 687.36 736.82 47.52 o 10 7 0 2914.91 2921.28 117.95 o 11 7 0 287.66 311.48 40.93 o -8 8 0 172.21 147.28 89.61 o -7 8 0 1196.37 1355.11 73.71 o -6 8 0 57.66 22.86 34.91 o -5 8 0 1739.36 1778.81 72.38 o -4 8 0 4670.68 4809.70 96.91 o -3 8 0 4038.52 4111.04 84.43 o -2 8 0 2753.35 2819.49 70.59 o -1 8 0 84.63 63.42 18.95 o 0 8 0 103.14 118.87 19.56 o 1 8 0 114.16 122.45 23.66 o 2 8 0 3689.64 3493.61 84.77 o 3 8 0 4074.44 4086.93 82.37 o 4 8 0 5724.71 5790.90 128.19 o 5 8 0 152.03 123.24 35.66 o 6 8 0 2839.90 3040.36 79.98 o 7 8 0 1.08 -11.39 20.05 o 8 8 0 160.49 181.37 40.23 o 9 8 0 36.47 98.34 27.45 o 10 8 0 152.55 89.61 67.66 o 11 8 0 155.32 197.51 76.81 o -7 9 0 0.21 -45.72 45.72 o -6 9 0 120.34 138.99 56.69 o -5 9 0 2173.30 2150.61 115.21 o -4 9 0 433.98 418.78 60.35 o -3 9 0 4699.92 4675.16 116.98 o -2 9 0 5817.29 5766.24 179.22 o -1 9 0 6918.47 6810.82 150.54 o 0 9 0 630.92 641.68 40.84 o 1 9 0 1185.04 1125.49 59.43 o 2 9 0 1888.08 1771.05 60.11 o 3 9 0 192.03 195.87 32.00 o 4 9 0 2306.51 2378.54 68.40 o 5 9 0 21.79 23.15 20.28 o 6 9 0 1645.77 1634.51 105.15 o 7 9 0 363.55 392.97 30.14 o 8 9 0 684.64 660.18 89.61 o 9 9 0 140.02 118.87 62.18 o 10 9 0 39.42 117.04 69.49 o -6 10 0 135.95 129.84 60.35 o -5 10 0 63.34 85.95 49.38 o -4 10 0 91.96 87.78 49.38 o -3 10 0 3062.17 3063.79 93.08 o -2 10 0 932.00 1009.80 55.60 o -1 10 0 3337.81 3411.09 95.59 o 0 10 0 693.45 668.42 44.76 o 1 10 0 2353.81 2339.68 73.67 o 2 10 0 15.96 -7.75 28.35 o 3 10 0 0.57 -7.32 27.43 o 4 10 0 1852.89 1882.39 62.81 o 5 10 0 305.12 328.45 28.61 o 6 10 0 1229.19 1437.40 117.04 o 7 10 0 721.17 588.86 89.61 o 8 10 0 1487.59 1464.83 120.70 o 9 10 0 1316.23 1201.49 124.36 o 10 10 0 146.41 181.05 80.47 o -5 11 0 246.16 245.05 64.01 o -4 11 0 129.43 254.20 62.18 o -3 11 0 945.45 1058.85 91.44 o -2 11 0 386.94 387.83 43.97 o -1 11 0 1171.62 1211.10 93.27 o 0 11 0 3019.33 2993.03 91.13 o 1 11 0 1472.50 1429.39 61.95 o 2 11 0 1264.68 1333.16 73.15 o 3 11 0 70.72 42.06 31.09 o 4 11 0 126.51 117.04 31.09 o 5 11 0 387.45 396.84 74.98 o 6 11 0 1393.96 1495.92 122.53 o 7 11 0 135.85 279.80 78.64 o 8 11 0 1023.70 985.70 113.38 o 9 11 0 326.53 320.03 78.64 o -3 12 0 19.43 20.12 51.21 o -2 12 0 88.81 135.33 53.03 o -1 12 0 1953.49 2109.77 80.98 o 0 12 0 209.90 201.23 39.53 o 1 12 0 1423.74 1539.76 69.49 o 2 12 0 3366.81 3262.49 118.87 o 3 12 0 552.94 689.44 56.69 o 4 12 0 1042.42 1232.58 65.84 o 6 12 0 81.39 80.47 69.49 o 7 12 0 7.56 21.95 67.66 o 8 12 0 101.06 122.53 69.49 o -1 13 0 0.29 -43.89 43.89 o 0 13 0 7.08 18.29 42.06 o 1 13 0 141.31 182.88 45.72 o 2 13 0 466.82 433.41 51.21 o 3 13 0 279.00 268.83 43.89 o 7 13 0 161.82 252.37 84.12 o 1 14 0 4.90 -36.58 36.58 o 2 14 0 54.80 42.06 40.23 o -2 -14 1 330.41 307.23 53.03 o -1 -14 1 0.39 5.49 42.06 o -3 -13 1 1136.90 1071.65 71.32 o -2 -13 1 85.97 122.53 43.89 o -1 -13 1 25.28 -23.77 38.40 o 0 -13 1 1.62 53.03 45.72 o 1 -13 1 264.61 256.03 58.52 o -8 -12 1 128.77 100.58 73.15 o -7 -12 1 14.49 0.00 65.84 o -6 -12 1 49.89 38.40 65.84 o -4 -12 1 9.70 -14.63 32.92 o -3 -12 1 2856.63 2851.02 109.73 o -2 -12 1 190.22 241.40 43.89 o -1 -12 1 2364.31 2466.99 107.90 o 0 -12 1 51.68 98.75 43.89 o 1 -12 1 14.16 64.01 47.55 o 2 -12 1 12.73 -42.06 42.06 o 3 -12 1 1218.80 971.07 89.61 o -9 -11 1 1510.72 1697.08 133.50 o -8 -11 1 536.49 552.28 93.27 o -7 -11 1 190.75 239.57 73.15 o -6 -11 1 51.15 29.26 56.69 o -5 -11 1 349.03 381.52 34.66 o -4 -11 1 153.94 160.93 34.75 o -3 -11 1 6148.94 6239.70 184.70 o -2 -11 1 12.17 5.49 32.92 o -1 -11 1 1146.67 1106.39 71.32 o 0 -11 1 347.99 296.09 60.35 o 1 -11 1 1770.89 1693.67 96.92 o 2 -11 1 424.64 428.12 43.97 o 3 -11 1 97.76 160.93 53.03 o 4 -11 1 531.24 418.78 65.84 o 5 -11 1 39.07 85.95 54.86 o -9 -10 1 531.67 601.66 102.41 o -8 -10 1 940.47 1066.16 117.04 o -7 -10 1 3004.34 2836.39 157.27 o -6 -10 1 902.91 882.06 60.35 o -5 -10 1 937.98 1018.19 70.41 o -4 -10 1 54.57 73.19 45.72 o -3 -10 1 178.62 164.59 34.75 o -2 -10 1 9.17 34.75 29.26 o -1 -10 1 2433.01 2304.83 131.67 o 0 -10 1 549.90 578.61 52.12 o 1 -10 1 1763.62 1776.83 67.81 o 2 -10 1 1575.23 1455.90 118.87 o 3 -10 1 453.01 444.33 56.69 o 4 -10 1 75.56 -3.66 43.89 o 5 -10 1 21.48 51.21 49.38 o 6 -10 1 1354.57 1455.69 111.55 o -10 -9 1 17.24 73.15 65.84 o -9 -9 1 6.79 51.21 65.84 o -8 -9 1 969.59 987.53 109.73 o -7 -9 1 607.85 570.52 138.99 o -6 -9 1 722.89 717.28 57.61 o -5 -9 1 1514.11 1535.37 56.16 o -4 -9 1 401.30 400.68 32.18 o -3 -9 1 58.31 65.42 24.36 o -2 -9 1 450.15 438.90 42.06 o -1 -9 1 2780.79 2754.44 78.58 o 0 -9 1 760.90 771.75 45.57 o 1 -9 1 1737.28 1608.96 98.75 o 2 -9 1 4339.26 4415.51 110.56 o 3 -9 1 4104.22 4203.50 108.53 o 4 -9 1 2943.55 3035.73 133.50 o 5 -9 1 1631.09 1761.09 107.90 o 6 -9 1 324.67 318.20 64.01 o 7 -9 1 15.68 67.66 56.69 o -11 -8 1 0.01 84.12 73.15 o -10 -8 1 0.58 -27.45 27.45 o -9 -8 1 305.21 329.40 37.09 o -8 -8 1 965.41 924.10 50.10 o -7 -8 1 432.82 392.85 33.81 o -6 -8 1 3.88 -6.11 21.56 o -5 -8 1 6008.32 5987.51 134.29 o -4 -8 1 205.95 246.86 27.64 o -3 -8 1 3905.61 3932.75 96.36 o -2 -8 1 722.82 713.05 34.10 o -1 -8 1 8.56 9.14 62.18 o 0 -8 1 524.77 517.64 28.03 o 1 -8 1 3658.72 3671.23 74.90 o 2 -8 1 578.99 532.82 54.03 o 3 -8 1 4130.17 4122.51 85.09 o 4 -8 1 5433.98 5565.33 106.31 o 5 -8 1 1782.03 1798.56 107.90 o 6 -8 1 461.87 538.57 49.09 o 7 -8 1 302.47 223.43 42.01 o 8 -8 1 170.74 267.56 46.34 o -11 -7 1 47.72 64.92 32.93 o -10 -7 1 307.29 363.07 42.34 o -9 -7 1 425.34 447.87 40.69 o -8 -7 1 258.34 245.86 32.67 o -7 -7 1 58.84 73.34 57.61 o -6 -7 1 1987.24 1908.43 61.16 o -5 -7 1 1725.82 1680.98 55.05 o -4 -7 1 430.00 374.22 42.98 o -3 -7 1 18883.90 18857.47 296.27 o -2 -7 1 672.75 632.28 20.61 o -1 -7 1 8694.18 8887.19 120.60 o 0 -7 1 637.45 621.62 33.59 o 1 -7 1 88.39 91.24 24.62 o 2 -7 1 893.36 967.89 36.86 o 3 -7 1 3084.11 3096.60 67.77 o 4 -7 1 3246.58 3338.94 72.22 o 5 -7 1 2791.79 2691.66 113.38 o 6 -7 1 2695.95 2726.13 91.78 o 7 -7 1 720.06 734.51 56.24 o 8 -7 1 58.62 53.00 38.73 o 9 -7 1 67.16 34.22 40.02 o -11 -6 1 644.99 700.41 65.84 o -10 -6 1 2606.26 2728.50 113.38 o -9 -6 1 217.73 171.90 40.23 o -8 -6 1 749.99 830.25 58.52 o -7 -6 1 178.80 228.33 42.06 o -6 -6 1 97.91 107.42 23.52 o -5 -6 1 211.35 181.60 59.43 o -4 -6 1 498.60 515.53 23.35 o -3 -6 1 4521.61 4589.93 65.63 o -2 -6 1 1623.01 1675.77 30.07 o -1 -6 1 18083.88 18588.85 233.82 o 0 -6 1 231.72 240.20 17.95 o 1 -6 1 1223.94 1288.54 36.56 o 2 -6 1 2262.54 2270.52 52.04 o 3 -6 1 3250.02 3122.77 123.53 o 4 -6 1 1039.21 1084.82 38.98 o 5 -6 1 1419.77 1447.92 53.77 o 6 -6 1 3126.56 3285.21 97.62 o 7 -6 1 1787.23 1630.95 96.01 o 8 -6 1 2487.25 2517.11 91.70 o 9 -6 1 23.79 5.04 34.25 o 10 -6 1 281.85 296.26 74.98 o -11 -5 1 133.02 166.42 49.38 o -10 -5 1 1625.63 1561.75 85.95 o -9 -5 1 437.19 427.93 51.21 o -8 -5 1 3602.67 3622.76 124.36 o -7 -5 1 937.61 874.14 54.86 o -6 -5 1 1612.16 1499.58 64.01 o -5 -5 1 19.96 45.98 10.64 o -4 -5 1 919.36 1012.33 22.46 o -3 -5 1 6235.26 6312.17 85.85 o -2 -5 1 1692.21 1743.82 34.99 o -1 -5 1 20007.83 20009.43 227.47 o 0 -5 1 0.40 10.81 11.02 o 1 -5 1 9946.48 10245.74 156.94 o 2 -5 1 195.01 171.15 18.16 o 3 -5 1 151.31 158.00 19.09 o 4 -5 1 10.69 8.22 16.16 o 5 -5 1 5859.36 5912.47 175.41 o 6 -5 1 251.67 206.67 33.62 o 7 -5 1 990.72 1009.57 60.12 o 8 -5 1 2875.07 3010.61 98.25 o 9 -5 1 1423.89 1586.48 108.81 o 10 -5 1 1616.27 1923.85 120.70 o -11 -4 1 7.00 -21.95 42.06 o -10 -4 1 12.17 -10.97 40.23 o -9 -4 1 1814.92 1680.62 87.78 o -8 -4 1 5848.74 5365.56 168.25 o -7 -4 1 1743.29 1740.97 78.64 o -6 -4 1 5974.68 6063.63 121.61 o -5 -4 1 256.66 245.65 15.77 o -4 -4 1 1998.14 2087.89 43.23 o -3 -4 1 1430.79 1432.71 27.45 o -2 -4 1 2472.02 2536.84 39.19 o -1 -4 1 9727.77 9881.17 116.01 o 0 -4 1 1709.90 1783.50 48.30 o 1 -4 1 18238.17 17748.77 222.84 o 2 -4 1 0.46 -6.13 13.70 o 3 -4 1 8064.39 8107.86 128.71 o 4 -4 1 1024.93 1004.93 32.53 o 5 -4 1 266.45 301.62 31.66 o 6 -4 1 5.88 21.03 25.86 o 7 -4 1 88.12 98.75 32.33 o 8 -4 1 1092.56 1146.91 64.00 o 9 -4 1 386.89 408.97 125.27 o 10 -4 1 3602.65 3767.23 168.25 o -11 -3 1 8.61 69.49 45.72 o -10 -3 1 139.54 76.81 43.89 o -9 -3 1 89.06 122.53 42.06 o -8 -3 1 2733.50 2779.70 109.73 o -7 -3 1 7062.90 7243.68 208.48 o -6 -3 1 11651.05 11808.69 283.73 o -5 -3 1 4080.56 4061.50 87.03 o -4 -3 1 6426.95 6678.86 101.70 o -3 -3 1 873.48 902.62 22.76 o -2 -3 1 2758.84 2897.84 37.49 o -1 -3 1 605.38 693.06 15.18 o 0 -3 1 159.35 129.31 10.25 o 1 -3 1 12028.56 12154.47 153.83 o 2 -3 1 1459.33 1472.19 46.13 o 3 -3 1 14665.35 14296.21 260.56 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