# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 717.37 _exptl_crystal_F_000 1080.00 _reflns_d_resolution_high 0.6964 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.1697 _cell_length_b 12.6234 _cell_length_c 12.9625 _cell_angle_alpha 113.450 _cell_angle_beta 110.411 _cell_angle_gamma 92.795 _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 3 0 0 407.51 437.62 139.58 o 4 0 0 9055.32 9352.32 379.33 o 5 0 0 24873.56 25510.69 844.02 o 6 0 0 3968.86 3920.48 300.81 o 7 0 0 5293.86 5808.06 471.95 o 8 0 0 1426.96 1569.50 314.46 o 9 0 0 12373.81 13092.21 993.82 o 10 0 0 314.64 511.17 539.22 o 11 0 0 6154.83 6858.03 848.84 o 12 0 0 3730.24 3595.50 814.04 o 13 0 0 827.84 261.18 991.41 o -13 1 0 1568.97 1700.32 1273.91 o -12 1 0 1694.21 1468.05 705.95 o -11 1 0 1495.49 679.85 994.07 o -10 1 0 6597.95 6029.82 701.42 o -9 1 0 30073.70 30827.07 1140.91 o -8 1 0 811.03 958.99 279.22 o -7 1 0 8891.76 8490.11 465.78 o -6 1 0 62.71 196.87 166.45 o -5 1 0 39.39 160.65 190.79 o -4 1 0 23474.23 24887.23 794.41 o -3 1 0 1770.37 2416.70 278.15 o 2 1 0 66640.74 67138.62 3373.99 o 3 1 0 15697.72 15252.58 521.48 o 4 1 0 6270.74 5823.57 356.08 o 5 1 0 12156.51 12184.36 504.10 o 6 1 0 1177.33 1387.49 243.00 o 7 1 0 43274.75 41829.20 1363.48 o 8 1 0 10144.51 10351.33 612.54 o 9 1 0 2862.04 2575.76 892.80 o 10 1 0 11.49 -140.60 549.57 o 11 1 0 1492.61 1311.50 689.71 o 12 1 0 1.44 267.71 728.70 o 13 1 0 222.81 421.08 1066.03 o -13 2 0 137.00 751.55 1124.66 o -12 2 0 48.72 53.30 1018.06 o -11 2 0 41.98 283.78 542.25 o -10 2 0 14839.68 15668.62 809.02 o -9 2 0 27331.39 26389.83 1004.73 o -8 2 0 165.28 74.96 249.87 o -7 2 0 38446.38 37867.07 1236.26 o -6 2 0 28587.36 28823.16 943.79 o -5 2 0 8305.96 7924.35 360.13 o -4 2 0 17212.22 17751.99 594.65 o -3 2 0 253.92 296.80 149.24 o -2 2 0 62082.20 63954.70 2806.33 o 1 2 0 13200.75 12515.20 698.25 o 2 2 0 14673.12 14869.45 780.87 o 3 2 0 1848.33 2256.79 188.97 o 4 2 0 210.51 -72.73 162.33 o 5 2 0 69.64 41.77 196.47 o 6 2 0 13767.80 13644.81 607.84 o 7 2 0 47700.45 48344.47 1564.62 o 8 2 0 5085.71 5149.71 635.01 o 9 2 0 8093.20 8089.03 849.89 o 10 2 0 3793.52 4452.70 783.18 o 11 2 0 496.18 1143.83 720.29 o 12 2 0 1842.23 234.53 959.43 o -13 3 0 1557.92 2654.42 1263.25 o -12 3 0 1.69 1247.26 1039.38 o -11 3 0 2282.96 1545.74 986.08 o -10 3 0 2871.56 3090.84 410.69 o -9 3 0 4302.73 4133.63 396.63 o -8 3 0 5790.27 5723.46 409.08 o -7 3 0 42182.36 42839.12 1376.24 o -6 3 0 15953.92 16190.33 605.57 o -5 3 0 102.86 151.58 126.06 o -4 3 0 344.13 351.63 114.20 o -3 3 0 31619.08 31873.14 1191.95 o -2 3 0 148097.70 151614.03 5321.67 o -1 3 0 2681.88 3292.46 1369.85 o 0 3 0 22066.55 21416.56 1002.07 o 1 3 0 6180.88 5859.46 629.04 o 2 3 0 107.88 18.28 126.17 o 3 3 0 3781.94 4122.41 268.39 o 4 3 0 2228.45 2843.95 361.12 o 5 3 0 392.58 661.95 234.57 o 6 3 0 1879.58 2155.18 323.71 o 7 3 0 22019.50 24739.35 1889.54 o 8 3 0 1599.54 2034.13 576.79 o 9 3 0 18312.64 18692.84 1303.74 o 10 3 0 7271.72 7260.40 914.99 o 11 3 0 289.72 941.83 766.87 o 12 3 0 187.50 1577.73 1103.34 o -13 4 0 5.28 -527.69 1028.72 o -12 4 0 4753.16 4898.41 1252.59 o -11 4 0 13171.93 14220.78 1577.73 o -10 4 0 55.74 32.90 607.64 o -9 4 0 5969.97 6381.23 616.00 o -8 4 0 3104.95 3637.41 325.41 o -7 4 0 8662.65 8628.05 451.11 o -6 4 0 6015.40 6160.87 345.94 o -5 4 0 4369.75 4747.34 272.67 o -4 4 0 116.86 78.03 181.32 o -3 4 0 30724.44 29890.18 1173.89 o -2 4 0 87583.35 86501.93 3098.55 o -1 4 0 9432.42 9432.05 1185.96 o 0 4 0 85811.09 78446.04 2567.37 o 1 4 0 28491.26 25765.69 921.69 o 2 4 0 1504.53 1679.11 206.73 o 3 4 0 1571.44 1918.26 309.15 o 4 4 0 200.12 497.17 238.69 o 5 4 0 17480.06 18105.93 914.47 o 6 4 0 1553.74 1616.24 525.43 o 7 4 0 5969.81 7131.94 741.09 o 8 4 0 160.16 -305.57 535.85 o 9 4 0 7118.62 7853.59 925.53 o 10 4 0 340.31 100.98 696.83 o 11 4 0 1340.17 106.60 959.43 o 12 4 0 305.30 -175.90 1071.36 o -13 5 0 1483.95 3048.85 1273.91 o -12 5 0 9056.34 9109.23 1556.40 o -11 5 0 9187.69 8925.54 946.10 o -10 5 0 5226.96 6464.06 682.29 o -9 5 0 26447.35 24014.88 1192.09 o -8 5 0 1925.94 2269.07 962.09 o -7 5 0 92.55 484.67 391.77 o -6 5 0 8841.33 8743.53 403.61 o -5 5 0 12.38 215.12 241.92 o -4 5 0 8945.53 8632.97 522.90 o -3 5 0 210.82 190.45 207.23 o -2 5 0 2425.60 2715.07 447.73 o -1 5 0 38152.38 39073.44 1780.27 o 0 5 0 97725.95 90275.41 3491.25 o 1 5 0 3261.73 3383.65 941.23 o 2 5 0 6438.43 6574.49 412.38 o 3 5 0 5283.78 5553.92 348.32 o 4 5 0 19471.13 17398.75 1146.76 o 5 5 0 32061.20 31438.51 1142.07 o 6 5 0 262.67 477.07 446.18 o 7 5 0 16359.19 18011.92 1625.70 o 8 5 0 1864.80 2629.69 704.64 o 9 5 0 112.91 1034.84 715.77 o 10 5 0 669.20 1183.29 975.42 o 11 5 0 1460.36 1551.07 1071.36 o -13 6 0 37.61 -266.51 1401.83 o -12 6 0 2176.37 2336.72 1076.69 o -11 6 0 1307.81 1705.65 692.92 o -10 6 0 12329.29 12431.25 909.12 o -9 6 0 34407.86 32881.72 1817.58 o -8 6 0 420.12 229.29 374.30 o -7 6 0 6877.67 6413.97 577.33 o -6 6 0 3439.34 3306.02 427.66 o -5 6 0 14723.56 14329.48 779.36 o -4 6 0 43345.04 41272.36 1627.59 o -3 6 0 3445.02 4253.28 719.57 o -2 6 0 16241.99 16581.40 821.35 o -1 6 0 332.50 271.76 158.03 o 0 6 0 7980.98 8114.72 1421.64 o 1 6 0 2665.92 2058.17 895.59 o 2 6 0 15915.56 14235.84 668.99 o 3 6 0 3012.79 2849.30 397.55 o 4 6 0 7431.34 6804.22 479.06 o 5 6 0 9119.17 9208.16 608.19 o 6 6 0 7345.73 7569.96 792.68 o 7 6 0 26866.11 29328.72 3072.83 o 8 6 0 6995.14 7275.07 907.18 o 9 6 0 648.89 306.96 722.92 o 10 6 0 47.86 -202.55 943.44 o 11 6 0 262.16 -293.16 1050.04 o -13 7 0 2742.89 980.75 1551.07 o -12 7 0 247.00 427.85 650.28 o -11 7 0 1045.68 1316.64 1401.83 o -10 7 0 6713.59 6638.81 769.37 o -9 7 0 8737.97 8629.12 1204.61 o -8 7 0 5714.53 6285.02 1071.36 o -7 7 0 11534.41 12383.16 1607.04 o -6 7 0 3989.61 3582.96 469.01 o -5 7 0 14879.00 15110.52 825.56 o -4 7 0 14253.41 12383.29 731.77 o -3 7 0 21096.19 20572.91 988.60 o -2 7 0 76834.10 76471.91 2927.28 o -1 7 0 3467.61 3161.58 285.37 o 0 7 0 5840.48 5503.63 383.30 o 1 7 0 219.22 3.01 764.39 o 2 7 0 338.11 257.20 270.77 o 3 7 0 6265.60 5607.29 951.03 o 4 7 0 1529.81 1193.02 355.59 o 5 7 0 4337.63 4094.97 655.24 o 6 7 0 3940.51 3560.03 682.27 o 7 7 0 17696.52 21282.53 3795.07 o 8 7 0 255.13 96.15 702.85 o 9 7 0 4246.64 4077.57 1098.01 o 10 7 0 1968.35 1774.94 1129.99 o -13 8 0 1281.59 1672.71 765.62 o -12 8 0 4134.14 3646.59 759.86 o -11 8 0 9294.45 9922.85 956.86 o -10 8 0 399.98 -196.85 775.54 o -9 8 0 1097.23 1792.13 543.58 o -8 8 0 3414.01 3603.76 576.41 o -7 8 0 3284.90 3036.86 515.46 o -6 8 0 239.53 339.44 373.26 o -5 8 0 281.30 8.88 367.09 o -4 8 0 2020.15 1941.10 420.47 o -3 8 0 40869.61 39682.16 1680.00 o -2 8 0 60727.47 58500.04 2343.70 o -1 8 0 334.51 372.82 236.46 o 0 8 0 24427.73 22713.59 2424.29 o 1 8 0 7919.71 8299.81 986.08 o 2 8 0 6261.36 6707.38 524.06 o 3 8 0 13791.93 12465.61 1944.42 o 4 8 0 39.20 1.26 483.82 o 5 8 0 11382.83 12343.38 3528.56 o 6 8 0 138.93 319.84 639.77 o 7 8 0 2115.12 1848.71 753.74 o 8 8 0 613.30 1519.09 964.76 o 9 8 0 3316.23 4834.45 1257.92 o 10 8 0 371.75 1145.98 1199.28 o -12 9 0 11206.04 10193.99 1053.60 o -11 9 0 12921.13 10722.29 1025.49 o -10 9 0 364.40 -23.30 566.88 o -9 9 0 6753.19 6160.26 756.28 o -8 9 0 401.02 -160.07 497.14 o -7 9 0 436.62 417.55 466.55 o -6 9 0 2717.01 3027.75 539.94 o -5 9 0 212.36 641.83 442.40 o -4 9 0 1063.22 610.06 404.72 o -3 9 0 6057.93 6377.37 628.48 o -2 9 0 19352.70 20495.35 1142.14 o -1 9 0 6816.67 6538.06 1232.94 o 0 9 0 26727.01 26096.60 2245.02 o 1 9 0 7414.70 7347.75 2049.67 o 2 9 0 2776.76 2392.72 1005.19 o 3 9 0 1279.44 891.22 528.66 o 4 9 0 7688.46 6982.84 1103.34 o 5 9 0 17217.69 18664.09 4424.03 o 6 9 0 679.62 -288.42 831.50 o 7 9 0 3609.11 4418.37 924.19 o 8 9 0 66.00 101.27 1023.39 o 9 9 0 15.12 -303.82 1103.34 o -12 10 0 5175.35 2554.19 1537.75 o -11 10 0 3595.58 3806.97 810.59 o -10 10 0 6338.29 5363.05 975.42 o -9 10 0 14616.01 13801.40 1966.83 o -8 10 0 4612.62 3725.45 661.14 o -7 10 0 1255.98 789.81 515.36 o -6 10 0 773.12 837.11 751.55 o -5 10 0 15458.27 15672.71 1038.26 o -4 10 0 21333.38 20998.38 1183.97 o -3 10 0 2695.91 2318.46 564.89 o -2 10 0 241.25 -36.15 466.82 o -1 10 0 958.75 428.80 495.12 o 0 10 0 4368.94 4035.75 527.85 o 1 10 0 180.11 496.80 551.79 o 2 10 0 1644.98 1371.79 558.61 o 3 10 0 58.19 -458.92 458.92 o 4 10 0 9003.30 10231.13 1980.15 o 5 10 0 11599.09 12834.60 1913.53 o 6 10 0 1066.90 823.53 773.39 o 7 10 0 7220.42 8517.59 1364.52 o 8 10 0 1381.06 1913.53 1167.30 o -11 11 0 559.90 630.80 1228.60 o -10 11 0 4235.25 3334.80 777.99 o -9 11 0 6712.00 6087.42 1044.71 o -8 11 0 14.26 480.71 581.78 o -7 11 0 1426.64 881.27 559.65 o -6 11 0 1137.84 423.79 517.20 o -5 11 0 20001.87 20949.28 1277.06 o -4 11 0 26554.80 27338.41 1440.25 o -3 11 0 2524.97 2650.89 804.85 o -2 11 0 14037.80 14917.82 1083.63 o -1 11 0 655.11 331.04 575.50 o 0 11 0 117.66 -583.75 583.75 o 1 11 0 1516.09 1760.29 2004.14 o 2 11 0 2.29 326.09 776.64 o 3 11 0 2722.84 2923.30 697.97 o 4 11 0 617.82 926.31 687.57 o 5 11 0 1495.71 1678.79 806.20 o 6 11 0 2082.70 2808.99 1092.68 o 7 11 0 5557.28 4706.53 1247.26 o -11 12 0 2867.25 2316.36 813.42 o -10 12 0 440.16 -234.81 762.21 o -9 12 0 15.45 147.96 1172.63 o -8 12 0 4065.48 3397.69 748.81 o -7 12 0 465.75 558.20 621.63 o -6 12 0 39.11 129.98 879.48 o -5 12 0 6598.54 7166.90 1220.61 o -4 12 0 2527.12 3311.05 759.55 o -3 12 0 14370.55 15958.53 1191.27 o -2 12 0 28728.66 30181.30 1654.79 o -1 12 0 575.93 744.89 682.64 o 0 12 0 2005.72 3443.90 788.36 o 1 12 0 31.75 -175.81 702.53 o 2 12 0 4751.74 3007.65 808.95 o 3 12 0 8988.10 9263.30 1193.95 o 4 12 0 5.79 -719.57 719.57 o 5 12 0 2538.48 2187.00 903.99 o 6 12 0 334.07 -788.86 1039.38 o -10 13 0 111.71 -753.22 753.22 o -9 13 0 76.48 1097.20 769.37 o -8 13 0 482.77 -139.85 672.60 o -7 13 0 1877.69 2275.56 924.78 o -6 13 0 3732.63 2936.78 749.08 o -5 13 0 676.21 1202.12 679.71 o -4 13 0 1727.14 1886.66 892.80 o -3 13 0 4992.85 3807.38 804.37 o -2 13 0 5699.38 6097.70 897.88 o -1 13 0 813.06 -161.15 750.23 o 0 13 0 4413.59 4820.49 910.33 o 1 13 0 502.73 14.00 1457.80 o 2 13 0 5130.88 3208.75 1854.89 o 3 13 0 3708.98 2041.45 1620.37 o 4 13 0 2037.90 2824.72 898.04 o 5 13 0 6584.64 7238.35 1348.53 o -9 14 0 2822.30 1840.37 846.74 o -8 14 0 1164.86 1590.26 795.99 o -7 14 0 4618.67 3925.25 889.45 o -6 14 0 2985.26 3991.79 1353.86 o -5 14 0 2650.78 2608.70 948.77 o -4 14 0 5718.81 6685.27 969.01 o -3 14 0 101.97 -645.01 732.17 o -2 14 0 966.13 959.05 1972.16 o -1 14 0 2529.88 1894.16 889.40 o 0 14 0 992.14 1299.01 899.92 o 1 14 0 180.85 358.98 859.55 o 2 14 0 788.15 -1140.65 1716.31 o 3 14 0 333.10 53.30 1588.39 o -8 15 0 536.59 978.16 894.83 o -7 15 0 910.35 1360.12 875.71 o -6 15 0 39.94 -235.27 1135.32 o -5 15 0 11036.18 10602.05 1161.31 o -4 15 0 11270.81 11570.69 1425.82 o -3 15 0 77.71 305.68 1980.15 o -2 15 0 1493.54 3262.87 1151.31 o -1 15 0 16.61 1140.14 1473.79 o 0 15 0 511.81 671.87 1143.32 o 1 15 0 1892.12 2393.24 2148.05 o 2 15 0 46.20 -74.62 1758.95 o -6 16 0 2.83 -879.32 879.32 o -5 16 0 4966.42 6254.56 1093.16 o -4 16 0 3444.17 4011.98 1241.93 o -3 16 0 1981.33 1897.06 1031.36 o -2 16 0 5807.17 4900.35 1228.60 o -1 16 0 897.18 1936.40 1145.98 o 0 16 0 1412.00 3507.24 2361.26 o -1 -16 1 5527.22 2036.12 2243.99 o 0 -16 1 3921.03 4994.35 2691.73 o 1 -16 1 244.51 435.78 943.44 o 2 -16 1 13.31 -584.65 975.42 o 3 -16 1 114.13 1297.82 1905.53 o 4 -16 1 5949.40 5840.92 1233.93 o 5 -16 1 2734.70 3504.92 990.05 o 6 -16 1 536.81 1274.61 917.39 o -3 -15 1 869.53 1860.22 1972.16 o -2 -15 1 24.38 650.28 2014.80 o -1 -15 1 5575.91 6135.01 2521.16 o 0 -15 1 814.85 3910.09 2062.77 o 1 -15 1 1676.93 1050.91 865.92 o 2 -15 1 1213.58 2498.49 890.42 o 3 -15 1 1958.16 1930.03 914.12 o 4 -15 1 9166.07 10931.36 1452.47 o 5 -15 1 1667.70 591.58 804.74 o 6 -15 1 7306.67 8460.97 1095.93 o 7 -15 1 5968.52 4878.81 998.81 o 8 -15 1 1.41 -156.65 833.76 o -5 -14 1 4681.15 1721.64 1929.52 o -4 -14 1 438.00 -1519.09 1519.09 o -3 -14 1 4257.77 4306.76 2100.08 o -2 -14 1 1741.55 490.37 1945.51 o -1 -14 1 1025.85 -418.34 837.33 o 0 -14 1 93.56 104.87 1764.28 o 1 -14 1 2551.13 1973.83 808.20 o 2 -14 1 101.57 362.49 734.29 o 3 -14 1 2.46 1054.93 1263.25 o 4 -14 1 2876.88 2453.94 764.27 o 5 -14 1 99.25 -665.50 665.50 o 6 -14 1 16280.97 16176.01 1285.72 o 7 -14 1 9786.81 9040.28 1694.99 o 8 -14 1 296.06 870.10 789.62 o 9 -14 1 619.88 778.46 831.04 o -6 -13 1 762.04 -666.27 1060.70 o -5 -13 1 1872.70 1240.35 930.11 o -4 -13 1 637.34 737.12 783.14 o -3 -13 1 14543.58 4909.07 2030.79 o -2 -13 1 4421.94 26.65 1854.89 o -1 -13 1 694.39 1977.73 922.12 o 0 -13 1 1062.06 263.29 719.03 o 1 -13 1 3.08 -633.27 633.27 o 2 -13 1 4544.34 4606.79 775.52 o 3 -13 1 2348.85 3183.80 715.53 o 4 -13 1 2387.95 2305.38 707.23 o 5 -13 1 191.13 127.54 1071.36 o 6 -13 1 8041.21 8691.97 991.41 o 7 -13 1 860.07 742.69 670.55 o 8 -13 1 4161.18 4267.57 850.87 o 9 -13 1 3308.03 2709.45 1002.07 o 10 -13 1 841.44 48.26 764.02 o -7 -12 1 341.62 394.43 1135.32 o -6 -12 1 265.40 111.94 1404.50 o -5 -12 1 390.30 248.79 771.73 o -4 -12 1 2281.02 995.89 2164.04 o -3 -12 1 14747.54 16139.71 1476.45 o -2 -12 1 1074.44 659.60 732.90 o -1 -12 1 7617.29 8033.40 1716.31 o 0 -12 1 7309.84 8326.30 1164.64 o 1 -12 1 1687.25 2360.30 653.90 o 2 -12 1 8160.88 9300.21 922.12 o 3 -12 1 404.49 557.29 868.82 o 4 -12 1 14954.30 16430.36 1476.45 o 5 -12 1 5738.14 6248.51 800.76 o 6 -12 1 2819.48 3096.41 711.58 o 7 -12 1 91.37 -386.29 570.49 o 8 -12 1 3027.31 1859.38 818.18 o 9 -12 1 214.17 31.51 653.96 o 10 -12 1 443.92 860.57 721.00 o 11 -12 1 129.16 426.57 775.39 o -8 -11 1 343.25 596.98 1145.98 o -7 -11 1 2533.29 2786.54 958.69 o -6 -11 1 21.55 342.06 774.16 o -5 -11 1 4930.69 5147.02 2622.44 o -4 -11 1 358.51 521.94 632.00 o -3 -11 1 4620.08 5047.85 3203.42 o -2 -11 1 420.50 -182.61 533.01 o -1 -11 1 13496.47 13646.44 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