# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_LSO _shelx_title ' LSO in I2/a' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1033.30 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.6202 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _cell_length_a 10.2550 _cell_length_b 6.6465 _cell_length_c 12.3626 _cell_angle_alpha 90.000 _cell_angle_beta 102.422 _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 5597.42 7255.98 301.89 o 4 0 0 144.71 508.14 227.08 o 6 0 0 35710.64 35977.70 946.93 o 8 0 0 330800.50 339654.28 8900.46 o 10 0 0 37926.10 39382.06 1273.29 o 12 0 0 4916.03 5757.25 443.64 o 14 0 0 32677.93 31296.73 1411.71 o 16 0 0 72689.80 70869.41 2767.07 o 1 1 0 4914.69 6446.91 136.10 o 3 1 0 450367.38 470288.41 9006.77 o 5 1 0 150151.08 156209.88 2613.68 o 7 1 0 21161.03 22033.95 425.87 o 9 1 0 65.21 153.92 69.50 o 11 1 0 144885.86 142434.97 3088.00 o 13 1 0 7594.19 7213.41 447.75 o 15 1 0 14924.49 16162.20 644.05 o 0 2 0 166126.56 168246.19 7278.47 o 2 2 0 80439.98 84927.10 1690.20 o 4 2 0 3497.58 3833.82 125.19 o 6 2 0 97750.98 93200.37 2087.45 o 8 2 0 108125.98 105538.63 1805.21 o 10 2 0 3465.25 3455.41 196.42 o 12 2 0 22104.17 21230.44 1041.48 o 14 2 0 44851.46 44258.54 1880.33 o 1 3 0 292575.25 290138.47 5792.77 o 3 3 0 29220.01 28445.65 764.35 o 5 3 0 94357.88 91329.30 1812.84 o 7 3 0 40414.35 38136.26 831.46 o 9 3 0 210009.72 199454.70 5351.11 o 11 3 0 12609.24 12352.11 716.79 o 13 3 0 18678.17 18136.47 977.74 o 15 3 0 202.92 356.07 196.36 o 0 4 0 3063.33 3860.18 220.64 o 2 4 0 293871.06 275729.88 5143.74 o 4 4 0 8967.50 8744.76 257.57 o 6 4 0 200004.80 186658.58 3546.00 o 8 4 0 3990.36 4039.50 211.25 o 10 4 0 102250.23 96260.05 3484.72 o 12 4 0 68669.11 62879.26 2470.15 o 14 4 0 42392.13 40651.29 1789.97 o 1 5 0 130498.69 122461.94 2761.98 o 3 5 0 48249.80 45643.87 1167.43 o 5 5 0 35467.28 33829.73 746.98 o 7 5 0 20425.12 19615.94 508.82 o 9 5 0 128987.49 117240.30 2936.54 o 11 5 0 8403.73 8228.77 567.03 o 13 5 0 20497.69 19267.37 1027.85 o 0 6 0 145376.72 130378.84 6583.40 o 2 6 0 16141.81 15381.86 417.54 o 4 6 0 12089.56 11384.93 406.43 o 6 6 0 54097.09 51256.60 2056.60 o 8 6 0 31843.50 30890.42 1388.90 o 10 6 0 1079.69 1203.93 175.58 o 12 6 0 5277.06 5366.52 472.07 o 1 7 0 5681.93 5642.33 254.30 o 3 7 0 130884.52 125634.59 4572.94 o 5 7 0 40349.48 39876.09 1742.15 o 7 7 0 18911.14 18601.96 1017.99 o 9 7 0 383.39 522.68 223.55 o 11 7 0 81158.37 81673.13 3185.04 o 0 8 0 212413.64 190737.33 6757.42 o 2 8 0 178.46 268.75 182.79 o 4 8 0 0.47 373.19 198.58 o 6 8 0 5592.53 6192.01 570.73 o 8 8 0 126497.23 128615.60 4780.80 o 10 8 0 13009.94 13475.12 893.03 o 1 9 0 1992.51 1764.39 340.00 o 3 9 0 55367.14 53849.13 2338.27 o 5 9 0 34357.04 36952.57 1769.50 o 7 9 0 3568.46 4132.64 523.90 o 2 10 0 16099.93 15551.13 1012.26 o 4 10 0 44.18 209.45 242.47 o -14 1 1 10570.74 10544.12 476.85 o -12 1 1 30910.30 30629.23 1138.19 o -10 1 1 59459.87 58823.45 1378.33 o -8 1 1 4732.86 5195.32 280.70 o -6 1 1 15606.98 16304.72 305.95 o -4 1 1 92353.05 98757.61 1593.53 o -2 1 1 68547.23 76596.84 1383.29 o 0 1 1 54060.71 68494.52 2228.28 o 2 1 1 12341.62 15874.62 445.34 o 4 1 1 68202.50 74848.27 1440.86 o 6 1 1 84533.56 90095.52 2111.82 o 8 1 1 51332.43 51993.63 1210.33 o 10 1 1 2169.49 2397.03 174.49 o 12 1 1 4325.09 4274.13 481.47 o 14 1 1 10006.95 10845.64 490.22 o -15 2 1 5859.27 5130.63 494.63 o -13 2 1 54121.64 49117.97 2005.64 o -11 2 1 75161.98 74406.43 3771.21 o -9 2 1 17840.73 18152.47 514.56 o -7 2 1 106.25 274.54 59.71 o -5 2 1 27900.36 29585.81 448.30 o -3 2 1 169503.98 170296.36 2921.64 o -1 2 1 272161.25 297606.84 6403.36 o 1 2 1 7033.65 7609.69 240.60 o 3 2 1 28354.66 31773.50 635.04 o 5 2 1 142635.34 147070.75 2631.92 o 7 2 1 68279.77 68874.02 1289.79 o 9 2 1 32624.07 32240.61 817.98 o 11 2 1 4303.20 4428.62 300.81 o 13 2 1 21823.82 19934.98 1033.98 o 15 2 1 44223.80 43911.50 1880.13 o -14 3 1 15055.52 14429.95 855.41 o -12 3 1 22416.33 19628.65 994.05 o -10 3 1 21122.75 20299.85 963.61 o -8 3 1 8374.82 7838.15 265.56 o -6 3 1 20794.33 21004.17 498.01 o -4 3 1 78941.57 79899.98 1260.58 o -2 3 1 53900.79 56534.32 1095.05 o 0 3 1 98285.07 100839.33 3889.35 o 2 3 1 1508.73 1855.41 106.31 o 4 3 1 34591.77 34835.60 682.55 o 6 3 1 43367.81 41487.44 893.97 o 8 3 1 59295.23 56427.12 1460.56 o 10 3 1 2491.18 3267.22 333.98 o 12 3 1 1264.33 1276.09 266.82 o 14 3 1 8638.93 8599.11 631.14 o -13 4 1 4740.47 4357.11 437.80 o -11 4 1 16.67 13.12 119.88 o -9 4 1 159.90 308.84 148.63 o -7 4 1 658.20 1176.34 218.02 o -5 4 1 253.89 375.75 77.64 o -3 4 1 188.03 255.92 47.96 o -1 4 1 7656.25 8478.16 230.91 o 1 4 1 4043.37 3986.49 150.86 o 3 4 1 18502.84 18324.71 379.41 o 5 4 1 617.59 781.99 82.10 o 7 4 1 234.01 445.54 78.08 o 9 4 1 2488.23 2331.11 194.58 o 11 4 1 30.11 444.68 181.40 o 13 4 1 35.39 755.91 238.85 o -14 5 1 1563.22 1969.44 341.60 o -12 5 1 27077.71 24167.13 1165.48 o -10 5 1 39565.89 37513.64 2802.54 o -8 5 1 884.46 908.01 121.28 o -6 5 1 7708.52 7723.77 258.46 o -4 5 1 36376.24 35579.98 951.39 o -2 5 1 50027.21 47633.66 1012.90 o 0 5 1 10980.40 10888.84 311.24 o 2 5 1 2643.02 2638.43 128.78 o 4 5 1 12157.94 11866.52 328.88 o 6 5 1 90666.24 85427.27 1727.04 o 8 5 1 15365.79 14664.55 490.16 o 10 5 1 554.52 830.93 331.79 o 12 5 1 309.51 386.44 189.15 o -13 6 1 41580.38 38131.05 1669.27 o -11 6 1 23138.78 21692.35 763.10 o -9 6 1 22852.90 23869.90 1152.82 o -7 6 1 84.80 143.86 140.70 o -5 6 1 61214.85 59384.13 1517.08 o -3 6 1 61668.13 58270.67 1468.67 o -1 6 1 104602.89 95105.09 1906.85 o 1 6 1 22102.18 20777.75 513.10 o 3 6 1 30913.32 28854.49 806.75 o 5 6 1 44959.31 43713.22 1163.70 o 7 6 1 52495.13 51128.31 2069.15 o 9 6 1 45499.45 41374.19 1356.00 o 11 6 1 181.39 323.95 171.02 o 13 6 1 6889.11 6985.71 577.47 o -10 7 1 12504.60 13215.99 839.52 o -8 7 1 2504.96 2885.01 382.40 o -6 7 1 746.52 1000.59 258.07 o -4 7 1 21073.66 19551.38 1024.55 o -2 7 1 56619.31 53702.04 1546.95 o 0 7 1 929.59 1232.06 116.36 o 2 7 1 426.13 749.95 108.40 o 4 7 1 7690.71 7842.16 599.17 o 6 7 1 28900.36 27701.51 1348.33 o 8 7 1 4634.68 6772.69 575.15 o 10 7 1 4053.35 4056.48 464.25 o -9 8 1 2005.20 2353.90 383.93 o -7 8 1 248.07 438.45 231.67 o -5 8 1 9382.85 10432.72 738.24 o -3 8 1 7658.54 7824.21 617.03 o -1 8 1 793.93 1303.89 444.18 o 1 8 1 1105.25 1910.53 335.63 o 3 8 1 136.15 175.99 171.02 o 5 8 1 2398.65 2845.22 401.86 o 7 8 1 133.01 303.12 230.28 o 9 8 1 1563.31 2493.25 407.76 o -8 9 1 7628.53 7692.77 669.55 o -6 9 1 14749.98 14791.79 961.11 o -4 9 1 21774.61 22648.21 1248.90 o -2 9 1 11188.81 11661.58 807.59 o 0 9 1 28952.46 27219.86 981.58 o 2 9 1 68.06 83.69 177.79 o 4 9 1 17861.99 18249.77 1104.64 o 6 9 1 10308.16 11567.45 840.65 o -5 10 1 4971.96 5620.44 600.50 o -3 10 1 48951.36 49541.23 2230.21 o -1 10 1 15445.17 15710.07 997.41 o 1 10 1 357.08 350.25 243.45 o 3 10 1 453.53 1341.39 344.85 o -16 0 2 401.35 518.15 222.65 o -14 0 2 185704.83 184994.20 6422.60 o -12 0 2 15417.01 16221.86 835.84 o -10 0 2 43125.85 44821.29 1726.70 o -8 0 2 28338.02 28697.97 928.23 o -6 0 2 413732.88 424737.63 12492.65 o -4 0 2 291935.25 296130.84 13092.90 o -2 0 2 20673.23 20763.84 490.74 o 0 0 2 88167.54 103016.41 2615.18 o 2 0 2 389563.16 493395.19 14965.20 o 4 0 2 630524.69 757504.75 19498.71 o 6 0 2 6652.04 6823.75 362.18 o 8 0 2 116995.02 122431.63 4234.33 o 10 0 2 1876.66 2129.12 264.84 o 12 0 2 177573.22 182130.88 6283.75 o 14 0 2 1232.69 1361.08 257.72 o -15 1 2 16038.53 16332.13 646.50 o -13 1 2 3969.18 3622.11 259.75 o -11 1 2 139834.81 137651.92 3373.06 o -9 1 2 31622.90 31569.32 789.70 o -7 1 2 159391.33 157595.28 2202.98 o -5 1 2 21326.95 21618.43 370.94 o -3 1 2 217563.11 223823.27 4320.62 o -1 1 2 5094.46 5930.59 143.41 o 1 1 2 290119.66 349858.44 7534.56 o 3 1 2 23276.74 25402.38 514.50 o 5 1 2 231679.06 252157.41 4028.14 o 7 1 2 70137.05 73799.10 1645.46 o 9 1 2 133218.80 134550.52 3290.91 o 11 1 2 9157.09 9279.28 471.84 o 13 1 2 20449.27 20330.99 1181.38 o 15 1 2 49734.54 46201.91 1928.04 o -14 2 2 28442.04 27221.38 1291.91 o -12 2 2 700.39 818.30 141.54 o -10 2 2 33046.58 33252.62 1111.37 o -8 2 2 88662.12 87629.24 1513.13 o -6 2 2 53122.46 52549.15 793.08 o -4 2 2 27341.58 30107.85 451.41 o -2 2 2 172083.70 172139.33 3989.16 o 0 2 2 189385.97 202464.03 8936.96 o 2 2 2 223.62 946.13 100.50 o 4 2 2 90628.66 100650.43 1671.28 o 6 2 2 140041.42 144473.97 2390.72 o 8 2 2 42540.50 43169.75 1035.75 o 10 2 2 1491.91 1889.14 331.31 o 12 2 2 42140.46 39947.66 1698.74 o 14 2 2 36079.92 33701.03 1509.53 o -15 3 2 6829.49 6394.63 553.84 o -13 3 2 105530.59 100632.21 3705.70 o -11 3 2 12002.04 12061.76 690.72 o -9 3 2 1657.80 1883.03 168.18 o -7 3 2 11998.92 12565.86 319.44 o -5 3 2 444558.28 421889.25 6028.96 o -3 3 2 36446.85 35917.72 646.57 o -1 3 2 1145.94 1722.46 126.59 o 1 3 2 55032.32 55231.77 1968.26 o 3 3 2 549737.94 596729.75 17832.36 o 5 3 2 43585.21 47173.50 1007.71 o 7 3 2 194.34 575.27 106.00 o 9 3 2 41474.55 41839.89 1711.43 o 11 3 2 92547.72 94286.83 3486.58 o 13 3 2 10526.57 10317.55 686.53 o -14 4 2 1192.83 1477.38 296.20 o -12 4 2 27652.48 25493.54 1203.46 o -10 4 2 37509.10 35087.22 1024.56 o -8 4 2 211905.50 192336.25 5415.75 o -6 4 2 6089.60 6609.80 228.75 o -4 4 2 58788.53 55508.86 1123.95 o -2 4 2 306999.56 303666.34 5216.61 o 0 4 2 221890.55 216702.17 4527.27 o 2 4 2 37935.77 38024.68 703.18 o 4 4 2 26754.46 26671.60 557.12 o 6 4 2 254800.95 251087.23 4754.88 o 8 4 2 11440.09 11497.52 389.19 o 10 4 2 19233.72 19133.29 976.56 o 12 4 2 374.59 617.71 226.72 o 14 4 2 111909.19 109074.43 4032.32 o -13 5 2 74194.05 68399.99 2664.06 o -11 5 2 22854.06 22512.48 1074.58 o -9 5 2 1136.35 1142.31 152.02 o -7 5 2 58.56 207.77 64.65 o -5 5 2 294243.56 278191.22 6305.42 o -3 5 2 5956.02 5973.86 228.84 o -1 5 2 3436.00 3962.92 192.42 o 1 5 2 19159.85 17471.26 521.34 o 3 5 2 254356.75 248074.45 5421.63 o 5 5 2 989.85 1290.44 133.14 o 7 5 2 223.50 416.42 178.50 o 9 5 2 40399.55 38289.43 1131.55 o 11 5 2 69230.75 68686.67 2657.25 o 13 5 2 16844.03 16788.96 946.16 o -12 6 2 212.46 306.31 180.53 o -10 6 2 26394.31 25916.15 850.40 o -8 6 2 53786.39 51835.51 2086.34 o -6 6 2 17714.92 18151.00 944.38 o -4 6 2 14817.65 14665.55 490.29 o -2 6 2 62036.25 61022.64 1285.89 o 0 6 2 55452.11 51396.50 1093.12 o 2 6 2 16395.64 15858.65 673.72 o 4 6 2 39510.30 39356.99 1330.37 o 6 6 2 63148.30 58530.42 2324.22 o 8 6 2 27540.98 26144.74 849.71 o 10 6 2 3973.17 3950.60 288.40 o 12 6 2 31336.63 32209.51 1475.35 o -11 7 2 63842.18 65175.55 2630.38 o -9 7 2 12995.34 13274.44 823.80 o -7 7 2 86432.30 84525.73 3229.32 o -5 7 2 2001.30 3212.33 361.41 o -3 7 2 89248.93 85302.82 3225.16 o -1 7 2 1740.47 2073.52 173.06 o 1 7 2 73061.66 66320.88 1832.84 o 3 7 2 2197.47 2874.99 375.59 o 5 7 2 102239.19 98752.01 3730.55 o 7 7 2 28981.69 28401.76 1378.88 o 9 7 2 55874.24 51976.53 2188.81 o -10 8 2 10049.56 10200.21 754.34 o -8 8 2 6144.97 7539.28 633.28 o -6 8 2 108645.31 101294.04 3838.52 o -4 8 2 63495.64 58792.25 2419.11 o -2 8 2 8058.39 7259.45 578.09 o 0 8 2 27941.52 26358.12 924.00 o 2 8 2 46063.56 43698.37 1949.15 o 4 8 2 111591.63 108859.25 4142.94 o 6 8 2 1857.11 1932.26 368.05 o 8 8 2 19965.54 20888.66 1172.48 o 10 8 2 3908.02 3181.41 460.00 o -7 9 2 19986.42 20599.96 1172.57 o -5 9 2 2243.76 2272.53 382.23 o -3 9 2 72725.80 74837.60 3009.23 o -1 9 2 1036.77 1326.89 302.06 o 1 9 2 59156.32 55902.78 2426.67 o 3 9 2 5441.18 6014.29 595.56 o 5 9 2 23185.00 23684.03 1322.21 o 7 9 2 16222.75 16870.73 1086.65 o -4 10 2 127.23 53.38 192.73 o -2 10 2 30725.56 32922.69 1636.06 o 2 10 2 313.47 346.16 247.06 o 4 10 2 7663.90 8201.52 755.25 o -16 1 3 8541.29 8774.66 460.95 o -14 1 3 5459.57 5136.33 324.64 o -12 1 3 256.85 659.34 134.39 o -10 1 3 35571.16 36086.30 904.73 o -8 1 3 102476.26 103507.66 1559.48 o -6 1 3 69093.45 70184.38 1064.84 o -4 1 3 4253.84 5017.30 140.14 o -2 1 3 14324.96 16567.08 320.29 o 0 1 3 34528.87 36794.49 761.14 o 2 1 3 83827.09 95980.96 3383.63 o 4 1 3 99161.15 111177.85 2747.35 o 6 1 3 2622.20 3844.30 453.95 o 8 1 3 35567.27 38922.06 1101.61 o 10 1 3 30807.54 31670.71 2012.90 o 12 1 3 16668.83 16583.44 1486.47 o 14 1 3 1907.48 2030.98 305.03 o -15 2 3 25292.75 24382.50 1221.10 o -13 2 3 77.62 273.20 107.82 o -11 2 3 10332.93 10681.18 382.71 o -9 2 3 71746.30 72480.59 1476.24 o -7 2 3 130160.19 125824.23 3009.60 o -5 2 3 73150.52 75812.41 968.96 o -3 2 3 432.32 751.96 56.19 o -1 2 3 112395.14 118964.48 3025.20 o 1 2 3 175567.44 181504.03 4911.56 o 3 2 3 87472.50 97322.41 1984.18 o 5 2 3 7999.02 8786.68 312.94 o 7 2 3 3178.22 3705.19 180.98 o 9 2 3 73191.15 77463.85 3249.36 o 11 2 3 55547.89 50927.90 2036.08 o 13 2 3 19603.54 18913.39 984.38 o -14 3 3 9860.87 9174.60 643.94 o -12 3 3 132.62 425.28 178.71 o -10 3 3 28673.42 28571.22 862.64 o -8 3 3 30843.64 31401.89 612.92 o -6 3 3 70814.84 68844.20 1066.29 o -4 3 3 860.91 1009.35 58.83 o -2 3 3 13349.72 13210.43 261.00 o 0 3 3 63092.56 66606.87 1264.89 o 2 3 3 90093.56 94848.82 2084.48 o 4 3 3 45955.33 48719.08 1032.73 o 6 3 3 63.39 439.47 98.91 o 8 3 3 16989.56 18390.90 635.74 o 10 3 3 22254.15 22102.43 1073.42 o 12 3 3 24298.08 22825.73 1126.71 o 14 3 3 1415.94 1319.58 285.84 o -13 4 3 156.43 366.01 180.97 o -11 4 3 4363.17 4144.27 387.37 o -9 4 3 5.02 283.39 85.60 o -7 4 3 268.94 447.75 74.77 o -5 4 3 15852.07 15511.77 346.89 o -3 4 3 111.90 240.04 72.37 o -1 4 3 1570.84 1733.23 118.17 o 1 4 3 99.67 300.44 78.41 o 3 4 3 862.02 994.88 126.06 o 5 4 3 3.39 159.33 122.36 o 7 4 3 337.99 511.06 132.83 o 9 4 3 1095.20 1138.75 242.79 o 11 4 3 3501.24 3285.05 388.72 o 13 4 3 370.07 480.58 206.80 o -14 5 3 2535.87 2462.96 354.18 o -12 5 3 37.53 387.23 180.95 o -10 5 3 8357.00 8512.27 395.27 o -8 5 3 84287.35 83953.68 2143.66 o -6 5 3 29929.25 29330.91 665.38 o -4 5 3 1882.89 2184.64 159.72 o -2 5 3 32.97 276.84 61.57 o 0 5 3 36083.66 35231.41 908.14 o 2 5 3 56686.21 54983.24 1313.45 o 4 5 3 16948.99 17101.90 530.74 o 6 5 3 1782.48 1778.37 162.86 o 8 5 3 41218.21 39765.35 1169.76 o 10 5 3 26530.33 26373.98 1249.12 o 12 5 3 2295.02 2464.35 343.69 o -13 6 3 4682.65 4567.43 452.20 o -11 6 3 15154.85 15086.49 597.90 o -9 6 3 42435.29 41188.88 1747.54 o -7 6 3 43766.92 44412.76 1842.01 o -5 6 3 57203.16 56480.38 1450.44 o -3 6 3 3336.71 3234.36 178.70 o -1 6 3 62481.46 59306.21 1435.33 o 1 6 3 58107.13 55436.47 1354.05 o 3 6 3 105842.37 104981.13 3073.71 o 5 6 3 6125.79 6846.73 424.50 o 7 6 3 8199.52 8038.92 394.41 o 9 6 3 19734.49 19771.73 794.85 o 11 6 3 50506.96 50996.94 2097.60 o -12 7 3 362.72 411.34 227.16 o -10 7 3 1019.43 958.66 270.80 o -8 7 3 21231.68 20458.91 1070.40 o -6 7 3 7091.68 6949.92 561.07 o -4 7 3 711.65 641.10 206.00 o -2 7 3 46.54 88.85 100.57 o 0 7 3 59366.58 56473.46 1621.15 o 2 7 3 18809.83 18373.54 1023.38 o 4 7 3 941.75 1272.57 285.76 o 6 7 3 3015.78 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