# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 2 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1355.55 _exptl_crystal_F_000 4504.00 _reflns_d_resolution_high 0.8082 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 15.2138 _cell_length_b 18.2147 _cell_length_c 21.2305 _cell_angle_alpha 90.000 _cell_angle_beta 103.370 _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 115133.95 99210.29 1976.67 o 4 0 0 68028.93 58827.12 1162.60 o 6 0 0 471545.19 473851.69 6205.71 o 8 0 0 33294.44 35602.16 1139.58 o 10 0 0 592.79 535.98 288.73 o 12 0 0 46696.34 45801.87 2742.68 o 14 0 0 8244.91 6189.37 1224.34 o 16 0 0 11498.90 12209.58 1735.02 o 18 0 0 177.44 -729.77 729.77 o 1 1 0 525561.81 457194.72 7750.40 o 3 1 0 157901.45 121333.22 1266.44 o 5 1 0 174106.34 162700.67 1779.68 o 7 1 0 42006.94 35526.80 757.86 o 9 1 0 1203.62 1106.36 220.33 o 11 1 0 33317.04 30898.81 875.84 o 13 1 0 6724.12 5839.30 625.12 o 15 1 0 5176.98 6412.55 975.09 o 17 1 0 1105.21 1323.52 739.44 o 0 2 0 116452.63 80311.94 1638.36 o 2 2 0 1527.14 328.25 73.30 o 4 2 0 1127.36 38.46 137.42 o 6 2 0 6549.86 4743.69 274.07 o 8 2 0 35136.52 36518.69 808.99 o 10 2 0 10195.43 10955.92 523.85 o 12 2 0 32793.12 33220.73 1171.63 o 14 2 0 18231.21 20770.68 2165.15 o 16 2 0 437.89 385.96 704.80 o 18 2 0 9046.45 9799.40 1685.08 o 1 3 0 153410.22 138276.44 1669.20 o 3 3 0 186815.22 222598.08 4599.33 o 5 3 0 32736.52 29794.46 559.93 o 7 3 0 8802.89 6709.41 379.01 o 9 3 0 21434.50 21274.52 743.15 o 11 3 0 9095.63 8622.00 642.50 o 13 3 0 13854.56 13795.41 866.17 o 15 3 0 99442.25 91805.29 2892.57 o 17 3 0 582.67 -87.10 876.37 o 0 4 0 99104.14 126419.95 3154.29 o 2 4 0 153519.92 145893.75 1516.41 o 4 4 0 13772.32 9896.22 361.11 o 6 4 0 45284.98 48012.46 783.09 o 8 4 0 27407.18 31134.46 969.61 o 10 4 0 11163.75 10233.21 667.64 o 12 4 0 56355.43 54092.91 1878.71 o 14 4 0 33360.62 35080.96 1352.78 o 16 4 0 18506.03 16317.46 2273.09 o 18 4 0 5535.11 6073.38 1530.43 o 1 5 0 349.95 1128.11 133.44 o 3 5 0 2574.62 5312.84 363.04 o 5 5 0 48483.49 49843.14 1373.89 o 7 5 0 11130.12 11395.22 424.82 o 9 5 0 7721.16 7017.08 543.74 o 11 5 0 27524.79 29247.14 1094.88 o 13 5 0 13294.53 12607.07 849.44 o 15 5 0 3897.38 5494.87 743.05 o 17 5 0 1020.50 2279.53 1132.52 o 0 6 0 683310.44 671422.94 7330.10 o 2 6 0 7910.82 8270.82 290.84 o 4 6 0 50.85 378.67 221.39 o 6 6 0 293761.78 284745.19 3531.67 o 8 6 0 6038.01 5866.01 544.99 o 10 6 0 35035.06 38268.04 1200.71 o 12 6 0 26166.14 27633.90 1124.88 o 14 6 0 3697.56 3310.75 578.17 o 16 6 0 5822.29 4562.64 1502.23 o 1 7 0 413988.25 381211.41 2895.24 o 3 7 0 54904.52 52178.65 1106.34 o 5 7 0 271044.09 266348.75 3289.61 o 7 7 0 304188.91 304684.41 3875.62 o 9 7 0 19054.12 19194.14 1016.34 o 11 7 0 54839.06 51898.11 1494.86 o 13 7 0 2011.85 1863.28 755.55 o 15 7 0 2360.68 1583.56 610.46 o 17 7 0 138.04 628.28 915.03 o 0 8 0 36983.84 36065.36 823.11 o 2 8 0 9703.75 10350.27 370.32 o 4 8 0 162.49 242.94 161.14 o 6 8 0 75763.55 72077.65 1432.40 o 8 8 0 80475.95 80038.20 1676.93 o 10 8 0 201.02 200.21 256.40 o 12 8 0 10790.51 11107.15 1191.32 o 14 8 0 9444.73 8979.01 1103.64 o 16 8 0 305.90 395.02 477.09 o 1 9 0 14161.84 13253.09 598.99 o 3 9 0 55848.48 54641.15 903.89 o 5 9 0 69391.90 67898.26 1096.66 o 7 9 0 16813.60 17476.46 732.81 o 9 9 0 11470.66 12297.51 1635.14 o 11 9 0 6064.69 6358.31 883.30 o 13 9 0 23099.58 21392.30 1496.96 o 15 9 0 162.57 373.16 518.68 o 0 10 0 1427.27 1798.60 261.04 o 2 10 0 104451.30 106736.95 1400.29 o 4 10 0 2378.62 2160.89 229.96 o 6 10 0 6412.74 6197.03 547.39 o 8 10 0 13281.57 14029.10 1045.63 o 10 10 0 2611.50 2135.52 586.70 o 12 10 0 8607.89 9891.43 1809.93 o 14 10 0 13262.93 13192.38 1307.84 o 16 10 0 24927.54 26763.16 3400.77 o 1 11 0 21115.28 22061.36 514.01 o 3 11 0 6862.42 5880.87 359.49 o 5 11 0 67094.33 71908.97 2056.92 o 7 11 0 576.87 254.74 259.39 o 9 11 0 139.10 -66.67 279.89 o 11 11 0 14537.20 12386.22 1178.84 o 13 11 0 2789.63 2704.89 764.65 o 15 11 0 17274.45 15618.35 1504.13 o 0 12 0 24.33 220.51 192.01 o 2 12 0 4618.73 4435.80 374.96 o 4 12 0 535.43 800.47 301.35 o 6 12 0 162.45 131.60 234.97 o 8 12 0 1215.14 651.64 327.61 o 10 12 0 28155.40 27639.49 1232.63 o 12 12 0 28.34 99.27 458.92 o 14 12 0 10341.72 10387.61 1971.83 o 1 13 0 70105.80 67509.78 1171.46 o 3 13 0 2929.82 3275.93 389.46 o 5 13 0 75237.58 80761.70 2181.75 o 7 13 0 33896.03 36749.16 1295.32 o 9 13 0 6124.98 4953.33 723.83 o 11 13 0 5232.51 4019.33 795.10 o 13 13 0 2855.57 3192.32 643.75 o 0 14 0 384196.97 374739.88 6235.29 o 2 14 0 14678.96 17166.30 627.50 o 4 14 0 8389.38 9146.66 601.46 o 6 14 0 93516.61 93360.34 2133.94 o 8 14 0 1586.79 1424.80 437.66 o 10 14 0 2680.43 3124.61 576.27 o 12 14 0 3880.92 5136.09 745.67 o 14 14 0 199.97 581.48 600.09 o 1 15 0 2302.19 2372.12 424.60 o 3 15 0 3993.95 3512.20 435.18 o 5 15 0 12642.52 12830.80 752.30 o 7 15 0 14270.99 16525.69 999.04 o 9 15 0 5494.12 5099.75 698.52 o 11 15 0 3897.55 4578.14 717.13 o 13 15 0 6794.73 6398.48 849.52 o 0 16 0 110332.84 115701.95 4761.24 o 2 16 0 4837.54 5031.82 621.53 o 4 16 0 89.39 13.54 313.61 o 6 16 0 42970.62 46960.28 1575.97 o 8 16 0 12774.46 14356.47 1017.10 o 10 16 0 5825.87 5921.55 779.68 o 12 16 0 603.41 1342.59 525.60 o 1 17 0 1351.49 1487.15 435.00 o 3 17 0 7115.78 7226.24 979.03 o 5 17 0 3390.59 3585.14 978.67 o 7 17 0 75.39 -25.28 334.40 o 9 17 0 1240.63 1234.29 588.11 o 11 17 0 999.59 494.64 470.71 o 0 18 0 2113.84 4093.49 1121.24 o 2 18 0 331.04 77.14 415.07 o 4 18 0 6910.07 7010.41 790.72 o 6 18 0 2056.37 2877.11 724.57 o 8 18 0 6304.01 6843.03 2186.90 o 10 18 0 3705.52 3451.11 686.71 o 1 19 0 1686.43 296.53 494.34 o 3 19 0 3667.66 2528.27 584.75 o 5 19 0 936.82 268.07 472.15 o 7 19 0 6333.27 7033.20 1070.77 o 9 19 0 7563.50 8094.69 1181.89 o 0 20 0 11968.74 9965.49 1696.36 o 2 20 0 7512.57 7557.03 1074.05 o 4 20 0 1866.88 1755.08 568.58 o 6 20 0 676.28 980.45 644.80 o 8 20 0 4360.51 4497.84 989.96 o 1 21 0 12561.01 11667.59 1291.65 o 3 21 0 761.32 -524.70 579.76 o 5 21 0 39.63 307.64 587.47 o 0 22 0 15441.17 17147.22 2273.09 o 2 22 0 1267.08 1377.72 733.68 o -17 1 1 217.90 46.39 539.35 o -15 1 1 253.40 -16.34 436.64 o -13 1 1 34489.15 34169.56 2142.52 o -11 1 1 853.80 1243.88 253.86 o -9 1 1 35855.92 34952.42 833.59 o -7 1 1 15073.45 17044.72 516.31 o -5 1 1 86944.07 89748.13 1213.34 o -3 1 1 168426.14 181713.95 1743.70 o -1 1 1 499726.09 497898.94 17193.95 o 1 1 1 452247.06 425633.31 5128.90 o 3 1 1 261598.03 267010.47 2466.85 o 5 1 1 447626.41 439865.03 4036.46 o 7 1 1 46082.85 42096.47 846.65 o 9 1 1 25968.44 25823.35 730.71 o 11 1 1 85244.29 84723.55 1541.74 o 13 1 1 68.68 367.91 308.74 o 15 1 1 5213.60 5070.29 886.01 o 17 1 1 3460.26 1892.23 698.86 o -18 2 1 3665.78 2852.34 801.43 o -16 2 1 28304.72 23270.19 2928.75 o -14 2 1 26765.88 25306.33 2136.15 o -12 2 1 19491.79 18326.57 1114.10 o -10 2 1 136578.17 139504.05 1962.50 o -8 2 1 12110.76 12607.31 830.06 o -6 2 1 74402.89 79057.70 1114.47 o -4 2 1 465.50 1942.66 149.05 o -2 2 1 458.94 935.98 257.76 o 0 2 1 238281.45 227042.77 4064.49 o 2 2 1 61604.03 53085.41 773.82 o 4 2 1 14422.81 16012.51 391.57 o 6 2 1 32312.38 28066.46 624.85 o 8 2 1 61369.69 59994.66 1086.64 o 10 2 1 67.82 394.83 240.66 o 12 2 1 17778.90 17455.70 901.41 o 14 2 1 12269.85 12859.77 1151.91 o 16 2 1 3072.73 3082.29 767.04 o 18 2 1 941.50 534.09 674.19 o -17 3 1 17.58 373.28 535.10 o -15 3 1 24940.92 25570.53 1526.65 o -13 3 1 6014.00 3521.39 511.71 o -11 3 1 767.99 655.60 396.05 o -9 3 1 58286.25 55791.63 1055.22 o -7 3 1 8468.00 10100.63 380.05 o -5 3 1 547.01 972.50 119.80 o -3 3 1 36202.56 31846.91 857.86 o -1 3 1 10294.53 4094.57 284.66 o 1 3 1 3368.57 5178.47 458.32 o 3 3 1 46018.43 53519.37 1761.37 o 5 3 1 1052.35 318.25 102.57 o 7 3 1 3685.90 4677.28 296.50 o 9 3 1 2899.45 2778.23 588.52 o 11 3 1 38.52 4.91 295.02 o 13 3 1 21032.06 21561.79 1103.70 o 15 3 1 4486.08 3008.75 724.82 o 17 3 1 197.90 663.51 568.99 o -18 4 1 13102.80 14670.10 1466.43 o -16 4 1 28317.76 27674.85 1710.33 o -14 4 1 35874.18 35099.08 1344.92 o -12 4 1 2069.20 2193.35 419.87 o -10 4 1 130644.96 126808.76 2568.16 o -8 4 1 49884.03 54350.67 942.27 o -6 4 1 36176.22 35042.81 597.21 o -4 4 1 26857.38 17817.77 725.41 o -2 4 1 13434.86 11462.64 272.72 o 0 4 1 80811.16 68316.97 946.74 o 2 4 1 32136.27 46474.25 617.12 o 4 4 1 24485.73 19111.84 410.69 o 6 4 1 18308.17 15148.70 542.01 o 8 4 1 1706.49 2399.91 244.55 o 10 4 1 4822.59 4082.72 475.39 o 12 4 1 1129.54 520.19 293.12 o 14 4 1 3530.30 4833.92 649.40 o 16 4 1 4343.78 5903.82 973.08 o -17 5 1 1069.79 1454.70 640.48 o -15 5 1 72449.34 71240.31 2015.04 o -13 5 1 6616.69 7051.12 696.57 o -11 5 1 623.50 767.37 283.71 o -9 5 1 103412.78 99023.24 2292.27 o -7 5 1 24295.04 28100.90 859.35 o -5 5 1 32927.59 30382.90 790.06 o -3 5 1 100.09 1433.66 135.16 o -1 5 1 6037.11 2106.79 151.07 o 1 5 1 1175.55 3803.46 196.35 o 3 5 1 14569.20 9327.00 351.11 o 5 5 1 1023.49 4550.36 346.83 o 7 5 1 8609.82 7818.55 494.11 o 9 5 1 20778.04 17984.62 1412.60 o 11 5 1 3274.06 4023.52 515.34 o 13 5 1 988.51 1189.80 359.31 o 15 5 1 6682.36 7489.78 1337.04 o 17 5 1 1189.35 898.92 861.87 o -16 6 1 3279.06 4411.89 851.40 o -14 6 1 201.07 171.13 329.54 o -12 6 1 17821.02 17616.96 1145.74 o -10 6 1 704.70 401.91 309.27 o -8 6 1 7319.38 6635.13 503.61 o -6 6 1 5832.21 6235.80 424.92 o -4 6 1 22321.85 33017.33 616.64 o -2 6 1 38586.39 46519.16 811.84 o 0 6 1 202054.63 224653.94 2031.17 o 2 6 1 649.54 3119.12 250.00 o 4 6 1 36170.55 43994.43 1004.83 o 6 6 1 149167.38 164940.03 1877.62 o 8 6 1 936.96 1225.65 281.05 o 10 6 1 1956.35 2502.79 415.05 o 12 6 1 1977.65 1953.83 446.43 o 14 6 1 4189.07 3793.95 1386.24 o 16 6 1 5082.56 5400.25 1133.32 o -17 7 1 3.66 -584.78 584.78 o -15 7 1 790.85 888.09 526.59 o -13 7 1 3464.57 3529.28 561.31 o -11 7 1 6901.38 8000.94 669.66 o -9 7 1 6486.57 7038.31 569.81 o -7 7 1 8190.63 9232.78 548.36 o -5 7 1 79616.14 73653.10 1834.07 o -3 7 1 4115.09 5704.81 264.55 o -1 7 1 60710.20 81084.27 904.77 o 1 7 1 40198.84 35504.22 903.76 o 3 7 1 15265.48 19286.50 468.58 o 5 7 1 111722.20 125458.23 1512.55 o 7 7 1 34824.31 36880.43 1020.87 o 9 7 1 7491.25 8641.92 965.38 o 11 7 1 49183.83 48280.50 1936.24 o 13 7 1 423.05 264.29 433.18 o 15 7 1 1.18 537.25 600.09 o 17 7 1 10170.18 10998.13 2016.94 o -16 8 1 71.74 1583.40 616.08 o -14 8 1 14817.21 13693.48 1270.23 o -12 8 1 484.62 -355.63 355.63 o -10 8 1 45.75 -175.49 175.49 o -8 8 1 32456.28 32051.46 1622.24 o -6 8 1 201700.00 196945.09 2767.73 o -4 8 1 19144.23 14649.17 451.14 o -2 8 1 645.86 422.90 125.72 o 0 8 1 287576.50 240601.77 2583.81 o 2 8 1 35292.69 30029.44 613.97 o 4 8 1 52787.69 48699.59 1247.52 o 6 8 1 976979.13 913441.88 13854.43 o 8 8 1 15690.47 14351.10 710.80 o 10 8 1 13664.28 15133.71 1136.41 o 12 8 1 72348.70 73384.27 2490.56 o 14 8 1 13529.92 13209.65 1291.14 o 16 8 1 955.20 1041.35 596.28 o -15 9 1 6976.58 7960.23 1156.68 o -13 9 1 1597.04 2516.53 655.80 o -11 9 1 1885.18 1626.43 536.34 o -9 9 1 27720.26 28593.90 1358.06 o -7 9 1 55733.04 56923.45 1547.78 o -5 9 1 161.31 -47.88 186.71 o -3 9 1 1378.91 2120.92 220.82 o -1 9 1 38164.72 45895.72 704.55 o 1 9 1 323.93 725.85 135.56 o 3 9 1 38938.18 45323.71 818.15 o 5 9 1 117024.13 127564.27 2069.21 o 7 9 1 113731.95 108788.65 2683.41 o 9 9 1 1520.71 2773.77 593.64 o 11 9 1 20922.02 17991.33 1805.90 o 13 9 1 14896.93 13718.59 1271.36 o 15 9 1 4133.12 4405.90 908.73 o -16 10 1 914.95 1405.54 1041.50 o -14 10 1 3998.21 5244.29 918.43 o -12 10 1 6257.69 4762.56 842.62 o -10 10 1 4010.82 4221.88 745.26 o -8 10 1 72745.68 71176.62 2212.53 o -6 10 1 5091.44 4520.29 743.88 o -4 10 1 16976.40 14318.88 695.48 o -2 10 1 13370.25 11253.75 431.50 o 0 10 1 27.13 241.18 122.41 o 2 10 1 1457.29 294.48 173.79 o 4 10 1 2490.67 2684.61 267.99 o 6 10 1 326.38 -10.61 203.97 o 8 10 1 3684.96 4530.00 577.93 o 10 10 1 9656.93 7478.65 937.45 o 12 10 1 2452.11 2262.45 660.12 o 14 10 1 8522.10 8742.99 1673.00 o 16 10 1 177.69 232.92 585.77 o -15 11 1 91525.55 95989.85 7959.02 o -13 11 1 7930.64 7520.75 2128.90 o -11 11 1 8091.48 8487.63 1000.45 o -9 11 1 153196.36 154330.17 2895.72 o -7 11 1 18888.70 19238.82 1178.37 o -5 11 1 1369.35 1304.41 326.27 o -3 11 1 4973.81 5766.07 562.11 o -1 11 1 71371.85 79633.41 1182.93 o 1 11 1 19679.74 20225.67 489.65 o 3 11 1 26926.07 23506.52 640.72 o 5 11 1 76530.09 79583.33 1752.93 o 7 11 1 5223.91 5811.54 579.96 o 9 11 1 5858.86 6860.92 691.25 o 11 11 1 6858.56 7811.40 994.22 o 13 11 1 171.42 360.97 522.86 o 15 11 1 11370.00 10782.66 1358.86 o -14 12 1 18496.96 19360.16 1590.80 o -12 12 1 14889.63 13461.61 1287.22 o -10 12 1 45226.50 43989.14 2095.59 o -8 12 1 12988.24 12552.33 1064.80 o -6 12 1 25737.37 27279.05 1064.25 o -4 12 1 1668.02 1423.79 289.87 o -2 12 1 6641.31 7248.60 402.02 o 0 12 1 1716.82 835.55 166.99 o 2 12 1 11382.77 12744.30 512.99 o 4 12 1 18117.97 19325.66 748.87 o 6 12 1 11912.70 10098.27 714.29 o 8 12 1 2836.65 3213.44 495.90 o 10 12 1 23528.11 23342.11 1148.48 o 12 12 1 7884.45 7431.20 943.63 o 14 12 1 11178.76 12060.06 1338.04 o -15 13 1 179.37 164.42 567.75 o -13 13 1 5215.64 5157.35 773.32 o -11 13 1 3928.97 4477.44 812.71 o -9 13 1 2663.78 1765.58 503.51 o -7 13 1 47.39 437.77 325.84 o -5 13 1 25615.88 26553.72 1038.15 o -3 13 1 8290.42 9515.19 647.34 o -1 13 1 18182.38 16860.93 509.29 o 1 13 1 2616.34 2791.95 300.93 o 3 13 1 1138.04 514.68 233.75 o 5 13 1 5111.78 4968.48 493.51 o 7 13 1 841.01 443.79 518.12 o 9 13 1 3144.99 3265.86 554.90 o 11 13 1 4047.25 4300.58 648.80 o 13 13 1 164.45 -28.58 480.06 o -14 14 1 1739.09 624.41 469.23 o -12 14 1 1263.68 1068.02 466.98 o -10 14 1 786.11 1374.59 420.89 o -8 14 1 9875.52 8879.80 786.66 o -6 14 1 32075.73 34264.37 1265.99 o -4 14 1 1795.14 2040.54 353.83 o -2 14 1 5992.47 6934.44 852.90 o 0 14 1 202687.20 196157.78 2322.53 o 2 14 1 277.67 504.56 204.90 o 4 14 1 15516.80 14487.62 795.70 o 6 14 1 110947.07 111294.84 3015.51 o 8 14 1 3511.44 3661.69 910.15 o 10 14 1 3045.59 3032.72 804.81 o 12 14 1 22607.84 24903.44 1534.64 o 14 14 1 2494.98 2535.38 840.13 o -13 15 1 2406.94 2087.84 582.17 o -11 15 1 466.36 468.75 428.11 o -9 15 1 14163.99 14553.17 1290.72 o -7 15 1 12849.23 13224.32 981.89 o -5 15 1 31872.59 32455.73 1220.56 o -3 15 1 15709.01 16153.83 935.49 o -1 15 1 289876.47 279998.00 4012.90 o 1 15 1 94537.18 93895.58 1759.96 o 3 15 1 15634.65 15600.88 758.17 o 5 15 1 260338.45 264197.50 3535.65 o 7 15 1 68777.59 69924.25 1929.75 o 9 15 1 4921.57 4724.46 663.32 o 11 15 1 69225.48 72002.42 2648.67 o 13 15 1 2838.12 2258.98 757.06 o -12 16 1 573.31 321.93 439.28 o -10 16 1 1893.21 2097.44 564.62 o -8 16 1 21628.73 22251.77 1203.14 o -6 16 1 4159.22 4429.74 618.59 o -4 16 1 4614.22 4735.20 889.53 o -2 16 1 37040.63 37116.84 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