# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' chir18 in C 2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 961.63 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.8117 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 14.0302 _cell_length_b 13.7731 _cell_length_c 7.0088 _cell_angle_alpha 90.000 _cell_angle_beta 114.711 _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 2 0 0 336039.28 344868.03 1305.67 o 4 0 0 924732.56 918810.19 3774.13 o 6 0 0 129797.30 132206.11 1324.66 o 8 0 0 393635.38 389363.03 3313.94 o 10 0 0 59833.69 60089.71 1233.43 o 12 0 0 207520.17 201147.45 2550.86 o 14 0 0 792.78 1069.28 547.17 o 1 1 0 2768.56 2537.61 120.47 o 3 1 0 22519.08 21910.11 445.70 o 5 1 0 41616.48 43730.73 856.03 o 7 1 0 49642.53 48828.77 953.30 o 9 1 0 38904.18 37768.56 921.31 o 11 1 0 42244.00 42663.13 1147.02 o 13 1 0 50591.87 52117.59 1433.19 o 15 1 0 51779.82 50262.21 2182.52 o 0 2 0 38424.53 39706.49 759.64 o 2 2 0 281.48 373.07 339.39 o 4 2 0 34352.83 34863.95 613.93 o 6 2 0 12002.60 13702.01 477.78 o 8 2 0 5013.58 5168.33 249.73 o 10 2 0 918.70 2044.30 301.79 o 12 2 0 2876.70 3192.94 400.29 o 14 2 0 2327.02 2088.85 830.89 o 1 3 0 2715.70 2965.74 186.39 o 3 3 0 25143.29 24644.30 531.68 o 5 3 0 41156.94 40532.19 1304.03 o 7 3 0 67835.77 66837.31 1634.06 o 9 3 0 73586.64 73498.18 1299.74 o 11 3 0 93431.30 94835.99 1696.68 o 13 3 0 79386.67 84371.73 1958.75 o 15 3 0 71335.82 67969.77 3092.56 o 0 4 0 198892.80 202197.16 2133.91 o 2 4 0 827867.88 824147.19 6223.14 o 4 4 0 138155.91 138677.70 1326.84 o 6 4 0 547391.19 551627.00 6636.48 o 8 4 0 52743.46 53056.94 1745.65 o 10 4 0 216430.23 218826.64 2442.96 o 12 4 0 8882.40 8844.10 428.69 o 14 4 0 60305.05 59765.05 1693.28 o 1 5 0 605.12 399.38 336.65 o 3 5 0 1072.47 1625.57 292.95 o 5 5 0 5185.31 5086.89 280.99 o 7 5 0 17687.88 18663.00 790.93 o 9 5 0 23632.69 23970.06 971.17 o 11 5 0 12987.40 12956.26 715.74 o 13 5 0 13634.65 14036.62 812.13 o 15 5 0 7942.03 7811.09 666.22 o 0 6 0 107733.70 107622.47 2646.42 o 2 6 0 71634.29 73925.43 1540.81 o 4 6 0 26091.95 28272.10 1603.84 o 6 6 0 45192.09 47274.19 1650.29 o 8 6 0 661.99 -260.72 600.65 o 10 6 0 11999.75 12759.47 857.11 o 12 6 0 1231.41 2131.70 447.02 o 14 6 0 718.67 79.55 989.52 o 1 7 0 14088.83 14506.98 827.23 o 3 7 0 38993.55 38458.64 1257.30 o 5 7 0 42357.53 42221.49 2010.34 o 7 7 0 61178.59 60690.49 1756.33 o 9 7 0 58212.80 56863.20 1883.15 o 11 7 0 81340.95 79607.20 2481.99 o 13 7 0 91880.04 89477.80 3402.98 o 0 8 0 182107.33 187283.19 3983.87 o 2 8 0 40798.11 39466.86 1361.31 o 4 8 0 228007.69 232814.41 5677.98 o 6 8 0 16955.33 16398.14 1035.94 o 8 8 0 128187.38 129977.19 2762.75 o 10 8 0 4844.44 5005.22 452.61 o 12 8 0 46618.04 45032.50 2094.88 o 1 9 0 1096.25 1717.99 589.46 o 3 9 0 204.57 849.98 775.26 o 5 9 0 1505.95 1561.48 588.58 o 7 9 0 1762.39 1241.41 742.93 o 9 9 0 1179.32 1590.87 1938.39 o 11 9 0 323.50 2331.75 692.26 o 13 9 0 1212.98 2717.54 852.85 o 0 10 0 73843.95 73872.70 2929.26 o 2 10 0 42418.45 43603.77 2089.90 o 4 10 0 46811.07 47657.65 1714.97 o 6 10 0 16999.33 18542.89 1958.95 o 8 10 0 21516.49 20912.16 1403.76 o 10 10 0 5170.45 6345.59 580.49 o 12 10 0 3073.05 4134.81 1097.99 o 1 11 0 3155.44 3950.32 787.50 o 3 11 0 2155.10 1824.04 819.58 o 5 11 0 20858.47 20538.28 1406.56 o 7 11 0 25910.39 28199.18 1585.82 o 9 11 0 46742.83 46469.23 2109.58 o 11 11 0 34233.18 33007.88 1953.80 o 0 12 0 1624.45 -257.15 1186.87 o 2 12 0 21261.26 20195.49 1223.80 o 4 12 0 174.61 -489.67 767.43 o 6 12 0 18002.72 17980.76 1669.22 o 8 12 0 360.22 41.15 832.92 o 10 12 0 7984.93 7932.51 1743.93 o 1 13 0 1395.05 -138.46 1234.28 o 3 13 0 4028.90 3156.83 1007.11 o 5 13 0 7506.28 6668.20 549.79 o 7 13 0 21853.12 19352.06 1334.84 o 9 13 0 14369.82 14187.31 954.71 o 0 14 0 26763.55 28138.02 2445.06 o 2 14 0 41361.61 41904.63 2234.88 o 4 14 0 21757.17 22273.59 1417.46 o 6 14 0 19792.95 20419.93 1322.52 o 8 14 0 11552.41 11919.65 1204.01 o 1 15 0 4358.05 4894.63 677.48 o 3 15 0 2194.90 671.88 1134.73 o 5 15 0 68.14 -416.29 1008.50 o 7 15 0 8802.05 8571.85 751.50 o 0 16 0 8108.02 6999.61 934.34 o 2 16 0 20410.61 19606.55 1346.12 o 4 16 0 6790.98 7097.95 1476.47 o -15 1 1 55406.91 57410.95 3277.10 o -13 1 1 25362.77 29117.25 2155.22 o -11 1 1 51695.29 52933.96 2504.52 o -9 1 1 14053.67 13845.70 1170.00 o -7 1 1 5957.20 5636.72 451.57 o -5 1 1 390.35 -106.81 526.12 o -3 1 1 5035.30 5937.09 586.97 o -1 1 1 30005.75 29329.59 914.65 o 1 1 1 6939.30 6334.17 623.49 o 3 1 1 101729.99 105663.20 2018.10 o 5 1 1 89263.84 89539.18 2217.74 o 7 1 1 77777.74 72257.02 2390.22 o 9 1 1 39018.01 35918.59 2022.24 o 11 1 1 61925.66 65926.45 2924.48 o 13 1 1 15748.99 16870.43 1620.86 o -16 2 1 1457.25 1530.94 1586.32 o -14 2 1 11930.04 13718.04 1398.34 o -12 2 1 32902.22 32574.06 2181.94 o -10 2 1 37534.90 38600.23 2006.45 o -8 2 1 55427.32 53900.36 1941.02 o -6 2 1 104571.52 100598.32 2270.88 o -4 2 1 52204.15 50870.53 1384.26 o -2 2 1 123980.55 124116.39 1967.96 o 0 2 1 72158.75 69926.53 1396.64 o 2 2 1 41137.68 41205.61 1243.05 o 4 2 1 52844.96 54692.05 1694.94 o 6 2 1 15529.30 15514.66 1166.87 o 8 2 1 250.93 1685.01 696.16 o 10 2 1 272.57 209.64 925.57 o 12 2 1 8378.27 10623.60 1195.80 o 14 2 1 6675.06 5775.22 874.79 o -15 3 1 1439.14 2167.85 1028.54 o -13 3 1 23077.01 20504.61 2007.61 o -11 3 1 3470.22 3221.33 439.27 o -9 3 1 27866.75 26813.13 1606.24 o -7 3 1 10.19 -565.60 656.57 o -5 3 1 6861.04 7146.18 622.27 o -3 3 1 144.72 375.77 621.01 o -1 3 1 31181.69 31589.89 1264.56 o 1 3 1 4324.82 4113.08 538.90 o 3 3 1 3318.73 3504.10 304.88 o 5 3 1 11152.44 12540.31 955.79 o 7 3 1 1514.03 1689.39 688.42 o 9 3 1 5192.27 4603.80 581.91 o 11 3 1 625.29 1795.84 854.41 o 13 3 1 6369.66 6155.21 795.63 o -14 4 1 27976.89 29022.33 2298.13 o -12 4 1 28892.92 27689.37 2069.16 o -10 4 1 70333.24 73701.07 2732.78 o -8 4 1 40777.44 39545.22 1842.09 o -6 4 1 111506.50 107688.28 2604.05 o -4 4 1 4586.13 4384.71 495.11 o -2 4 1 136954.16 131205.64 2563.05 o 0 4 1 78199.63 77648.73 1889.40 o 2 4 1 98924.09 96222.43 2137.73 o 4 4 1 20233.85 20057.28 1192.70 o 6 4 1 21135.21 20060.63 1370.48 o 8 4 1 175.43 791.07 700.10 o 10 4 1 14964.74 14059.87 1327.90 o 12 4 1 182.67 142.39 1190.56 o 14 4 1 185.53 -518.15 1230.11 o -15 5 1 49712.61 54120.37 3242.29 o -13 5 1 59708.95 56219.21 3097.16 o -11 5 1 13533.94 13173.75 1272.19 o -9 5 1 27143.77 29271.46 1657.10 o -7 5 1 464.23 617.08 589.39 o -5 5 1 3120.51 3522.93 423.54 o -3 5 1 5918.81 5352.98 550.75 o -1 5 1 36151.66 35676.84 1568.56 o 1 5 1 91747.75 89826.48 2194.86 o 3 5 1 75769.91 77924.08 2173.29 o 5 5 1 180093.23 177608.16 3591.57 o 7 5 1 97062.73 94766.73 2973.15 o 9 5 1 131149.20 130609.06 3856.15 o 11 5 1 71656.41 71872.44 3226.27 o 13 5 1 67903.27 65369.76 3580.48 o -14 6 1 3662.20 3980.75 767.66 o -12 6 1 15541.54 12370.34 1097.91 o -10 6 1 20294.54 19683.45 1745.76 o -8 6 1 49822.00 48706.93 2174.77 o -6 6 1 24300.20 24460.71 1462.95 o -4 6 1 70923.36 73407.54 2269.22 o -2 6 1 51433.10 50946.79 1924.94 o 0 6 1 73210.58 74912.80 2246.98 o 2 6 1 33728.13 35362.39 1595.42 o 4 6 1 17255.14 17666.32 1310.09 o 6 6 1 371.61 490.48 767.37 o 8 6 1 2750.46 1495.74 898.23 o 10 6 1 1327.65 122.64 965.26 o 12 6 1 765.50 -759.48 1301.40 o -15 7 1 647.72 541.91 1214.35 o -13 7 1 5023.73 5441.88 751.97 o -11 7 1 3425.99 3743.46 554.00 o -9 7 1 4877.38 5561.42 570.00 o -7 7 1 32519.09 31605.31 1810.22 o -5 7 1 36.13 154.26 565.61 o -3 7 1 37777.15 38272.40 1827.24 o -1 7 1 1512.74 1218.66 838.82 o 1 7 1 42501.37 41621.51 1873.37 o 3 7 1 5196.84 5555.32 685.01 o 5 7 1 99429.41 99444.11 3077.04 o 7 7 1 7215.38 6969.36 728.62 o 9 7 1 58132.63 56627.57 2787.51 o 11 7 1 5630.15 5695.68 672.87 o 13 7 1 23726.33 24982.11 2474.81 o -14 8 1 29482.97 29999.99 2647.17 o -12 8 1 137651.63 140160.48 4780.81 o -10 8 1 82003.75 78290.74 3348.97 o -8 8 1 277777.16 278750.97 5592.44 o -6 8 1 137148.28 132525.30 3634.33 o -4 8 1 275321.56 275121.16 5120.76 o -2 8 1 123905.14 124891.15 3368.20 o 0 8 1 273782.97 276069.28 4986.99 o 2 8 1 82124.64 81588.84 2749.91 o 4 8 1 193870.56 192250.41 4310.25 o 6 8 1 15735.08 15028.82 1276.86 o 8 8 1 38916.12 36183.44 2310.94 o 10 8 1 51.78 980.91 1040.24 o 12 8 1 2083.96 2041.41 1250.17 o -13 9 1 20055.97 23181.20 2216.23 o -11 9 1 25407.85 26377.16 2170.65 o -9 9 1 3878.14 3427.15 577.79 o -7 9 1 8103.08 8146.44 883.16 o -5 9 1 11995.23 10741.20 1078.08 o -3 9 1 6458.35 8450.73 792.01 o -1 9 1 48716.59 50039.70 2303.57 o 1 9 1 38650.72 38653.48 2091.64 o 3 9 1 76622.42 74953.48 2874.19 o 5 9 1 67658.27 66983.67 2834.80 o 7 9 1 142939.30 135501.03 4254.97 o 9 9 1 78340.41 85149.29 3684.25 o 11 9 1 96182.92 93607.96 4448.76 o -12 10 1 1004.92 826.75 1210.45 o -10 10 1 6308.69 3439.95 1444.86 o -8 10 1 3114.91 3719.59 506.50 o -6 10 1 12104.23 14994.91 1422.61 o -4 10 1 4822.72 5557.66 645.23 o -2 10 1 5533.01 5637.72 574.07 o 0 10 1 154.55 -312.47 787.12 o 2 10 1 10312.45 10218.36 915.25 o 4 10 1 432.88 110.75 1032.39 o 6 10 1 2963.12 2338.56 1009.02 o 8 10 1 165.45 980.92 980.92 o 10 10 1 5.49 -490.45 1467.40 o -11 11 1 11360.51 13359.34 1307.02 o -9 11 1 4683.30 4966.88 759.87 o -7 11 1 1260.25 1875.12 1000.86 o -5 11 1 33396.43 32178.88 2329.44 o -3 11 1 1508.45 0.00 1139.38 o -1 11 1 56954.79 58435.50 2814.00 o 1 11 1 14930.20 16845.81 1518.46 o 3 11 1 125250.28 129801.30 4183.24 o 5 11 1 38109.32 36017.20 2425.80 o 7 11 1 104740.22 99452.45 4001.67 o 9 11 1 18361.73 19804.74 1549.97 o -10 12 1 198381.30 190033.58 6198.68 o -8 12 1 112248.84 115796.97 4493.70 o -6 12 1 270317.75 270461.03 6568.01 o -4 12 1 169963.70 176096.27 5129.14 o -2 12 1 341901.81 350547.69 7182.93 o 0 12 1 111431.51 110674.34 3976.35 o 2 12 1 214291.09 220113.25 5777.00 o 4 12 1 43510.47 45497.11 2681.92 o 6 12 1 78805.10 78940.58 3724.06 o 8 12 1 7134.49 7256.28 878.83 o 10 12 1 15889.53 17129.45 1719.68 o -9 13 1 4158.33 3062.89 1578.93 o -7 13 1 905.19 -1297.47 1297.47 o -5 13 1 54.69 -1174.72 1174.72 o -3 13 1 18166.77 19698.88 1804.14 o -1 13 1 8079.57 8117.42 784.02 o 1 13 1 59267.14 60152.67 3301.72 o 3 13 1 38029.76 35579.76 2619.78 o 5 13 1 62031.63 59877.77 3567.95 o 7 13 1 33511.41 35359.92 2688.53 o 9 13 1 58005.15 60343.79 3722.47 o -8 14 1 4935.45 2667.39 1947.12 o -6 14 1 8118.04 9609.03 985.85 o -4 14 1 663.03 328.31 1360.72 o -2 14 1 7970.16 8013.78 787.92 o 0 14 1 755.06 2056.93 1234.16 o 2 14 1 10299.80 11473.56 1160.43 o 4 14 1 2287.04 3821.86 1455.95 o 6 14 1 2007.34 -185.94 1641.82 o -7 15 1 4235.75 4792.16 878.50 o -5 15 1 5.76 929.48 1103.52 o -3 15 1 36204.36 35858.71 2904.13 o -1 15 1 5337.28 3926.21 866.77 o 1 15 1 76937.80 73847.15 4020.55 o 3 15 1 19135.73 17704.86 2053.54 o 5 15 1 109603.93 110044.78 5090.88 o -4 16 1 181327.25 180442.73 6379.35 o -2 16 1 67899.73 68715.38 3899.03 o 0 16 1 126509.91 134590.13 5551.06 o 2 16 1 40867.03 39203.64 3362.02 o 4 16 1 75614.02 72648.53 4463.74 o -16 0 2 170937.81 170280.86 5612.41 o -14 0 2 105773.29 102031.49 3926.45 o -12 0 2 315964.06 321102.50 6035.87 o -10 0 2 157516.38 155652.69 3640.07 o -8 0 2 537217.38 520360.91 5991.64 o -6 0 2 174364.69 165708.44 2924.56 o -4 0 2 421315.28 410735.97 4040.74 o -2 0 2 67782.78 64853.46 1482.09 o 0 0 2 254998.67 251640.98 2974.33 o 2 0 2 7518.11 8333.47 685.87 o 4 0 2 51283.19 53817.73 1833.83 o 6 0 2 35188.02 37715.03 1736.22 o 8 0 2 824.39 688.31 387.67 o 10 0 2 69666.37 74557.44 3202.74 o 12 0 2 14577.34 15615.59 1347.20 o -15 1 2 343.19 -142.40 1087.74 o -13 1 2 16.91 0.00 826.65 o -11 1 2 29470.60 29514.92 1887.91 o -9 1 2 16959.98 13100.45 1234.24 o -7 1 2 112206.31 114333.23 2564.76 o -5 1 2 14649.28 12132.27 878.23 o -3 1 2 242220.86 252698.94 3304.72 o -1 1 2 145477.78 144854.03 2196.15 o 1 1 2 319856.22 322339.47 3632.07 o 3 1 2 133760.67 132097.13 2625.56 o 5 1 2 197326.39 202232.48 3723.46 o 7 1 2 71824.65 71566.05 2587.11 o 9 1 2 149377.11 145505.11 4175.77 o 11 1 2 45248.21 49607.86 2709.36 o 13 1 2 56953.78 54724.70 3260.79 o -16 2 2 9026.23 10908.33 1124.49 o -14 2 2 802.96 1795.87 1012.65 o -12 2 2 32793.76 33702.89 2039.11 o -10 2 2 78.96 1040.25 684.27 o -8 2 2 70456.70 71216.97 2200.43 o -6 2 2 309.99 284.80 585.43 o -4 2 2 55892.55 54496.61 1588.02 o -2 2 2 9168.45 8161.29 734.36 o 0 2 2 36785.12 37030.83 1238.50 o 2 2 2 14673.03 13748.25 929.53 o 4 2 2 36620.94 38245.84 1579.62 o 6 2 2 8670.24 8779.25 879.51 o 8 2 2 5489.57 4683.16 546.30 o 10 2 2 21215.84 22499.72 1912.00 o 12 2 2 181.78 -450.91 1071.90 o -15 3 2 9167.23 10156.70 934.50 o -13 3 2 3490.21 4257.92 577.75 o -11 3 2 4709.02 3902.83 518.53 o -9 3 2 40793.20 41246.47 1901.29 o -7 3 2 52407.47 56956.72 1937.52 o -5 3 2 195407.69 191024.11 3182.35 o -3 3 2 136361.00 139652.00 2819.42 o -1 3 2 296678.69 289077.22 3628.51 o 1 3 2 46366.96 43156.91 1484.02 o 3 3 2 362920.16 363210.84 4693.08 o 5 3 2 158127.53 156045.63 3464.14 o 7 3 2 236747.69 242294.09 4818.17 o 9 3 2 120008.37 117973.87 3866.87 o 11 3 2 100162.26 100883.76 3973.66 o 13 3 2 29354.11 29585.99 2543.88 o -16 4 2 45022.38 42593.39 3125.03 o -14 4 2 162544.55 158585.94 5018.39 o -12 4 2 80113.03 69991.42 3109.04 o -10 4 2 294042.09 288866.50 5284.32 o -8 4 2 143900.25 139267.77 3242.19 o -6 4 2 319240.31 317369.69 4546.36 o -4 4 2 67488.15 67432.33 2047.56 o -2 4 2 175335.23 176043.20 3228.20 o 0 4 2 6037.58 5868.22 594.35 o 2 4 2 107007.33 111520.04 2559.10 o 4 4 2 435.37 -63.29 593.34 o 6 4 2 8159.21 8809.30 962.53 o 8 4 2 33362.16 35925.77 2059.26 o 10 4 2 7557.21 6718.86 692.87 o 12 4 2 63996.68 60041.17 3351.78 o -15 5 2 313.01 628.91 1194.53 o -13 5 2 8097.60 9522.71 934.45 o -11 5 2 6148.38 6951.93 629.47 o -9 5 2 34745.48 36451.59 1926.04 o -7 5 2 10069.06 10828.22 939.34 o -5 5 2 111797.79 114378.98 2822.02 o -3 5 2 28229.55 29099.85 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