# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 11 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 578.15 _exptl_crystal_F_000 1536.00 _reflns_d_resolution_high 0.8347 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 17.7957 _cell_length_b 9.9229 _cell_length_c 12.9673 _cell_angle_alpha 90.000 _cell_angle_beta 112.407 _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 84761.77 83241.05 1514.46 o 4 0 0 2195.83 2440.39 178.21 o 6 0 0 142191.14 139937.00 2069.21 o 8 0 0 85724.31 89782.17 1264.01 o 10 0 0 371.88 465.80 141.27 o 12 0 0 38311.25 38521.50 781.13 o 14 0 0 132476.98 128164.00 2484.03 o 16 0 0 8212.90 8392.11 897.06 o 18 0 0 5110.81 6404.83 926.33 o 1 1 0 26252.21 26851.42 329.85 o 3 1 0 221573.09 201939.08 4942.00 o 5 1 0 152924.52 141815.69 1885.38 o 7 1 0 183.19 47.72 75.01 o 9 1 0 87710.08 84139.50 876.60 o 11 1 0 91518.99 93119.68 913.88 o 13 1 0 82.30 -101.16 356.83 o 15 1 0 29150.32 29069.08 825.58 o 17 1 0 45717.83 46372.56 1117.05 o 19 1 0 13710.88 13750.20 1333.74 o 0 2 0 330979.19 301839.38 3719.48 o 2 2 0 4385.73 4246.97 124.49 o 4 2 0 17779.41 17347.24 342.58 o 6 2 0 131547.58 128848.59 1280.24 o 8 2 0 125167.95 126062.48 1300.76 o 10 2 0 4394.46 4919.38 213.02 o 12 2 0 43556.41 45263.85 773.00 o 14 2 0 83622.41 81045.30 1509.90 o 16 2 0 3086.67 3439.64 381.79 o 18 2 0 8919.71 9092.05 546.45 o 1 3 0 73764.45 71264.18 759.93 o 3 3 0 25207.14 25053.15 381.95 o 5 3 0 23359.57 22949.79 412.31 o 7 3 0 11185.74 11637.04 244.36 o 9 3 0 67786.82 68262.38 787.46 o 11 3 0 52574.23 52841.79 950.75 o 13 3 0 3051.44 2881.68 276.46 o 15 3 0 18215.78 17506.79 1175.73 o 17 3 0 18954.06 19548.00 732.99 o 19 3 0 8380.63 9323.51 590.61 o 0 4 0 51147.75 52142.79 792.02 o 2 4 0 3709.91 3522.20 148.56 o 4 4 0 14880.89 15466.16 319.46 o 6 4 0 46066.99 44713.99 693.84 o 8 4 0 24718.92 24408.30 514.62 o 10 4 0 857.84 759.59 209.46 o 12 4 0 22948.88 23206.84 752.80 o 14 4 0 24142.57 23985.18 721.71 o 16 4 0 2892.16 1484.53 530.78 o 18 4 0 4071.25 3281.74 708.84 o 1 5 0 42490.06 45847.36 547.75 o 3 5 0 15733.61 14397.59 289.00 o 5 5 0 13098.19 12945.60 394.72 o 7 5 0 24.48 -60.38 135.64 o 9 5 0 13490.47 13290.40 751.84 o 11 5 0 14476.50 14755.74 709.72 o 13 5 0 2633.25 2341.26 389.64 o 15 5 0 9382.08 9583.11 672.68 o 17 5 0 5880.21 7181.44 889.36 o 0 6 0 17222.38 15858.85 582.32 o 2 6 0 3648.85 4061.78 208.83 o 4 6 0 163.52 55.27 103.33 o 6 6 0 9831.18 10265.65 408.10 o 8 6 0 7390.74 8181.40 656.93 o 10 6 0 1261.61 966.17 306.59 o 12 6 0 5639.59 5862.44 533.66 o 14 6 0 2542.84 2811.02 454.00 o 16 6 0 5.34 -390.75 260.50 o 1 7 0 7670.23 7520.71 316.79 o 3 7 0 3556.54 3955.35 291.27 o 5 7 0 4026.84 4021.64 299.33 o 7 7 0 840.46 619.53 260.90 o 9 7 0 1149.07 476.87 394.31 o 11 7 0 1968.91 1197.11 497.82 o 13 7 0 32.98 -66.53 282.68 o 15 7 0 2487.26 2960.25 1212.05 o 0 8 0 3533.56 3302.07 612.42 o 2 8 0 7.03 -150.07 218.21 o 4 8 0 1.68 84.34 277.10 o 6 8 0 445.70 500.59 388.46 o 8 8 0 3272.97 3540.20 706.99 o 10 8 0 995.10 684.81 463.63 o 12 8 0 324.64 170.97 421.42 o 14 8 0 129.08 44.71 337.05 o 1 9 0 166.07 139.01 244.60 o 3 9 0 5342.47 5704.19 547.04 o 5 9 0 1799.48 1291.38 514.46 o 7 9 0 138.32 386.30 482.73 o 9 9 0 1497.51 2144.39 667.87 o 11 9 0 761.20 893.37 562.82 o 0 10 0 17391.46 17223.82 1257.80 o 2 10 0 7368.04 7831.17 842.38 o 4 10 0 159.08 -304.67 377.37 o 6 10 0 6911.59 7191.61 1043.08 o 8 10 0 3872.99 5036.13 948.82 o 10 10 0 16.16 -199.31 428.51 o 1 11 0 760.48 951.79 457.16 o 3 11 0 14224.95 12646.08 1260.26 o 5 11 0 6993.27 8101.31 1119.17 o 7 11 0 0.76 625.97 506.45 o -19 1 1 76.27 859.98 403.64 o -17 1 1 519.55 315.03 318.06 o -15 1 1 4089.94 4096.93 383.94 o -13 1 1 367.37 184.39 217.08 o -11 1 1 138.21 -8.32 83.52 o -9 1 1 194.35 125.59 70.00 o -7 1 1 14659.32 14994.65 259.94 o -5 1 1 26839.01 28119.78 457.23 o -3 1 1 581.78 777.65 39.72 o -1 1 1 16931.86 17327.33 290.68 o 1 1 1 1004.56 1092.59 100.53 o 3 1 1 21481.07 22450.91 596.93 o 5 1 1 26435.36 27685.92 494.75 o 7 1 1 2239.81 2289.69 141.25 o 9 1 1 279.37 193.74 111.24 o 11 1 1 2970.90 3021.93 178.07 o 13 1 1 1741.02 2133.44 296.26 o 15 1 1 2657.51 2742.57 563.00 o 17 1 1 416.11 586.26 280.75 o 19 1 1 3874.71 3724.01 915.09 o -18 2 1 6216.58 6646.73 564.85 o -16 2 1 1507.52 2081.32 322.81 o -14 2 1 273.55 -59.78 244.78 o -12 2 1 13011.13 13090.10 366.29 o -10 2 1 24460.54 25461.94 345.76 o -8 2 1 3846.07 4335.50 170.41 o -6 2 1 209.80 175.10 61.10 o -4 2 1 5875.57 5854.73 141.87 o -2 2 1 49.55 33.37 39.70 o 0 2 1 2208.92 2066.47 101.36 o 2 2 1 24618.17 23854.41 467.04 o 4 2 1 18934.57 18824.99 441.59 o 6 2 1 219.08 294.19 87.58 o 8 2 1 21888.53 22534.09 422.77 o 10 2 1 14805.87 15794.87 334.84 o 12 2 1 1144.85 1418.80 194.82 o 14 2 1 15529.74 15848.88 614.26 o 16 2 1 11286.51 10414.93 553.01 o 18 2 1 2895.04 2711.25 398.52 o -19 3 1 2729.33 2929.21 410.98 o -17 3 1 3883.23 4097.90 405.38 o -15 3 1 31091.66 29406.34 816.10 o -13 3 1 22768.55 23886.42 862.94 o -11 3 1 26.28 15.17 146.56 o -9 3 1 27701.73 28254.86 420.96 o -7 3 1 33080.79 32655.30 474.62 o -5 3 1 2445.71 2645.49 116.93 o -3 3 1 42587.68 43061.70 513.25 o -1 3 1 80490.20 79454.65 830.60 o 1 3 1 77494.77 77351.68 1025.01 o 3 3 1 106.18 98.88 75.70 o 5 3 1 44326.44 43378.68 714.13 o 7 3 1 50630.05 51885.16 666.68 o 9 3 1 1214.68 1120.92 159.79 o 11 3 1 26254.40 26221.36 727.57 o 13 3 1 24374.48 24788.66 629.54 o 15 3 1 8504.38 8870.82 523.73 o 17 3 1 2274.04 2263.24 379.11 o -18 4 1 23484.00 22616.38 1387.18 o -16 4 1 10073.11 9449.60 517.84 o -14 4 1 438.43 389.82 221.05 o -12 4 1 26023.59 26971.03 637.12 o -10 4 1 31099.18 33086.33 1143.10 o -8 4 1 764.84 674.52 111.97 o -6 4 1 34031.37 34221.61 514.61 o -4 4 1 82438.48 80762.85 941.66 o -2 4 1 9697.09 9224.89 206.66 o 0 4 1 19266.66 19665.43 386.29 o 2 4 1 84829.25 83685.18 986.69 o 4 4 1 54222.47 53588.04 815.84 o 6 4 1 479.43 361.07 106.88 o 8 4 1 22570.36 22651.22 524.30 o 10 4 1 34468.34 33921.66 890.06 o 12 4 1 1684.40 1487.62 331.10 o 14 4 1 14873.56 14497.17 745.51 o 16 4 1 19292.09 18850.37 1239.01 o -17 5 1 9484.39 9058.44 953.44 o -15 5 1 32869.29 32674.63 1162.02 o -13 5 1 24354.62 23849.87 936.65 o -11 5 1 2199.61 1530.54 486.27 o -9 5 1 80766.64 82489.14 1556.20 o -7 5 1 75044.22 76176.98 1164.78 o -5 5 1 12770.58 13020.33 279.58 o -3 5 1 49845.52 49486.27 576.33 o -1 5 1 115483.77 116225.18 1088.96 o 1 5 1 66884.91 67968.69 765.08 o 3 5 1 11823.36 12693.03 321.24 o 5 5 1 89302.55 90853.08 1318.42 o 7 5 1 64987.54 64347.11 1002.20 o 9 5 1 1905.53 2209.91 550.65 o 11 5 1 14387.91 14663.39 1419.38 o 13 5 1 29011.78 27445.27 1087.60 o 15 5 1 6095.74 6425.18 591.86 o 17 5 1 5315.27 4894.73 802.80 o -16 6 1 10707.27 10711.65 746.20 o -14 6 1 5069.24 4837.88 536.51 o -12 6 1 41386.19 39692.93 1248.93 o -10 6 1 30552.66 30445.17 1153.21 o -8 6 1 656.53 755.54 243.62 o -6 6 1 48097.69 46857.16 675.19 o -4 6 1 117834.37 119026.34 1257.57 o -2 6 1 15248.22 15074.63 338.59 o 0 6 1 14574.73 15250.03 463.11 o 2 6 1 72385.96 72725.99 1111.36 o 4 6 1 20928.83 21840.87 878.25 o 6 6 1 4396.91 4949.60 323.57 o 8 6 1 41392.92 41108.47 1048.11 o 10 6 1 49767.96 48023.02 1355.66 o 12 6 1 2173.96 2552.74 434.98 o 14 6 1 13034.88 12052.06 751.85 o 16 6 1 25039.91 24005.42 2350.64 o -15 7 1 33193.97 35014.63 1295.38 o -13 7 1 29983.88 31876.49 1181.38 o -11 7 1 971.47 978.39 490.74 o -9 7 1 79646.39 73191.15 2746.95 o -7 7 1 54010.86 55954.73 2633.43 o -5 7 1 2854.78 2668.74 258.86 o -3 7 1 31514.86 30418.31 737.26 o -1 7 1 57535.80 59447.67 948.25 o 1 7 1 30816.08 31463.66 1002.74 o 3 7 1 3814.39 3770.20 293.16 o 5 7 1 70543.53 73059.67 1563.47 o 7 7 1 37191.80 38094.09 1515.67 o 9 7 1 82.84 217.49 379.22 o 11 7 1 36384.28 36919.80 1888.39 o 13 7 1 50947.35 48591.72 1512.40 o 15 7 1 8083.09 8898.00 730.33 o -14 8 1 1655.54 1714.34 655.55 o -12 8 1 32375.86 31077.18 1796.59 o -10 8 1 33443.83 30358.17 1731.59 o -8 8 1 1357.38 1442.63 498.75 o -6 8 1 27868.96 29163.53 2299.04 o -4 8 1 71571.38 71547.50 1449.44 o -2 8 1 5748.55 6503.51 542.81 o 0 8 1 10533.11 10807.21 658.84 o 2 8 1 60572.25 59258.93 1575.43 o 4 8 1 17852.74 17039.91 1185.71 o 8 8 1 49812.80 47639.29 2200.77 o 10 8 1 43369.46 42521.84 2110.50 o 12 8 1 994.81 547.11 495.36 o 14 8 1 17000.98 16690.98 959.50 o -11 9 1 2.40 192.84 411.26 o -9 9 1 22676.10 19724.94 1434.93 o -7 9 1 34651.94 35234.11 1902.57 o -5 9 1 6556.25 7318.84 927.25 o -3 9 1 16474.49 15624.49 808.00 o -1 9 1 49055.21 50060.23 1500.23 o 1 9 1 21067.37 22775.72 959.57 o 3 9 1 10683.17 10293.75 1022.44 o 5 9 1 57887.93 55760.01 2449.98 o 7 9 1 23461.55 20954.09 1464.20 o 9 9 1 106.18 109.05 411.87 o 11 9 1 14548.89 13003.12 1331.73 o -8 10 1 306.58 -493.05 328.70 o -6 10 1 11547.26 10700.08 1186.33 o -4 10 1 34869.54 38876.98 1390.40 o -2 10 1 3792.09 4278.58 740.42 o 0 10 1 8965.51 9521.89 716.76 o 2 10 1 40822.66 40103.31 1399.72 o 4 10 1 25949.30 25048.49 1629.01 o 6 10 1 117.03 853.63 510.45 o 8 10 1 17130.29 15562.46 1411.52 o 10 10 1 21123.70 21186.68 1597.59 o -7 11 1 14483.88 13330.59 1400.74 o -5 11 1 1018.46 1487.92 609.65 o -3 11 1 11646.38 12259.18 894.04 o -1 11 1 20071.56 20406.60 1039.29 o 1 11 1 17366.02 17167.62 985.78 o 3 11 1 969.61 784.62 538.79 o 5 11 1 13094.66 15299.69 1459.58 o -20 0 2 3762.63 3719.80 792.94 o -18 0 2 13297.81 12763.76 1116.71 o -16 0 2 91724.11 86360.62 2822.43 o -14 0 2 34447.68 35533.11 1005.21 o -12 0 2 30.89 17.08 105.25 o -10 0 2 39334.88 38213.21 595.17 o -8 0 2 240630.16 240532.81 2592.16 o -6 0 2 44426.55 46204.57 746.81 o -4 0 2 66102.33 67284.93 1011.88 o -2 0 2 334258.19 282382.97 4907.70 o 0 0 2 81733.42 79780.30 1626.63 o 2 0 2 177.64 247.40 162.23 o 4 0 2 151540.81 141917.17 2844.70 o 6 0 2 210114.70 205841.83 2602.43 o 8 0 2 3700.51 4178.43 255.78 o 10 0 2 38855.06 38724.00 834.64 o 12 0 2 32481.67 32558.48 1009.75 o 14 0 2 19481.15 19865.69 795.71 o 16 0 2 8694.81 6837.04 873.96 o 18 0 2 35369.27 34291.15 1840.95 o -19 1 2 30031.45 29356.19 1172.17 o -17 1 2 32058.92 30973.63 866.93 o -15 1 2 4970.02 5510.07 389.70 o -13 1 2 90931.70 89957.21 1340.12 o -11 1 2 58994.82 60143.52 610.44 o -9 1 2 9570.11 10625.96 204.69 o -7 1 2 36080.96 35012.59 383.37 o -5 1 2 101049.41 97801.45 1754.07 o -3 1 2 50233.15 50960.22 643.23 o -1 1 2 71309.68 65344.83 2136.45 o 1 1 2 161963.88 146119.19 1954.91 o 3 1 2 92489.25 90191.34 1363.96 o 5 1 2 214.17 317.33 102.83 o 7 1 2 68224.18 68035.47 758.74 o 9 1 2 79142.41 79253.40 826.09 o 11 1 2 2609.72 2702.86 195.06 o 13 1 2 25938.94 25263.62 1110.69 o 15 1 2 58643.24 57969.58 1270.65 o 17 1 2 7247.06 7247.85 506.21 o -20 2 2 4096.44 4326.77 545.32 o -18 2 2 3977.63 4812.05 438.91 o -16 2 2 61655.06 61609.89 1848.54 o -14 2 2 35126.57 34263.65 750.06 o -12 2 2 3735.89 4049.09 192.03 o -10 2 2 63780.42 63468.44 736.00 o -8 2 2 228190.30 225398.03 1974.46 o -6 2 2 597.24 487.73 48.61 o -4 2 2 52603.71 52391.94 629.95 o -2 2 2 153859.72 143328.97 1686.27 o 0 2 2 23102.95 22910.43 602.71 o 2 2 2 2242.11 2109.88 169.02 o 4 2 2 92136.38 85465.10 2153.99 o 6 2 2 222475.78 221197.27 2412.80 o 8 2 2 5.38 -77.76 78.72 o 10 2 2 62497.51 63218.46 838.52 o 12 2 2 51291.66 49894.23 1081.50 o 14 2 2 10294.08 10233.84 521.26 o 16 2 2 11256.67 11430.78 818.38 o 18 2 2 26971.01 24829.33 882.22 o -19 3 2 23655.66 24116.92 962.88 o -17 3 2 21209.92 19328.08 1399.81 o -15 3 2 4841.60 4656.31 371.91 o -13 3 2 36428.11 36788.25 784.35 o -11 3 2 23614.32 22651.80 469.30 o -9 3 2 121.08 92.10 69.44 o -7 3 2 52469.61 52496.08 521.62 o -5 3 2 154694.28 152993.25 1439.09 o -3 3 2 32253.17 31513.12 551.45 o -1 3 2 49850.63 48968.07 673.95 o 1 3 2 75173.05 69814.78 971.20 o 3 3 2 32876.86 31549.71 577.24 o 5 3 2 25407.69 27212.28 600.65 o 7 3 2 83316.34 83101.14 978.89 o 9 3 2 66265.70 68105.92 860.92 o 11 3 2 56.75 132.50 163.55 o 13 3 2 14495.89 14331.50 984.51 o 15 3 2 45950.13 44917.34 1095.46 o 17 3 2 9665.08 9659.19 573.07 o -18 4 2 600.14 1262.11 559.43 o -16 4 2 26440.38 27472.91 823.04 o -14 4 2 16265.97 17015.34 697.11 o -12 4 2 1435.13 1389.65 211.75 o -10 4 2 17861.33 17629.65 500.67 o -8 4 2 70258.95 71691.02 800.96 o -6 4 2 40.71 11.37 55.87 o -4 4 2 54868.48 56191.64 979.69 o -2 4 2 159528.39 155423.00 1393.86 o 0 4 2 19143.26 19661.27 718.42 o 2 4 2 9081.21 9554.72 282.13 o 4 4 2 35629.38 35207.25 617.80 o 6 4 2 36772.68 37260.41 681.86 o 8 4 2 6572.14 6644.51 316.32 o 10 4 2 48355.32 47828.10 1288.54 o 12 4 2 37695.63 36569.68 1153.33 o 14 4 2 9125.18 8691.85 886.28 o 16 4 2 3945.51 4134.14 726.09 o -17 5 2 10835.85 10935.07 743.57 o -15 5 2 1458.57 1394.93 367.25 o -13 5 2 13605.26 13293.01 729.88 o -11 5 2 6115.22 5842.53 491.18 o -9 5 2 2432.72 2300.16 285.16 o -7 5 2 29371.74 29810.94 612.20 o -5 5 2 43375.15 43069.27 572.36 o -3 5 2 9721.73 9748.93 211.70 o -1 5 2 22522.70 22973.21 401.05 o 1 5 2 31534.98 32802.66 505.36 o 3 5 2 16687.39 17166.10 459.09 o 5 5 2 292.88 594.71 165.89 o 7 5 2 35369.36 34956.90 768.52 o 9 5 2 14921.84 16126.36 604.71 o 11 5 2 15.55 286.63 265.53 o 13 5 2 3307.89 3136.51 463.91 o 15 5 2 12575.27 11467.76 1027.99 o -16 6 2 9393.63 10407.92 741.51 o -14 6 2 6153.53 6421.81 588.96 o -12 6 2 23.11 -59.65 258.64 o -10 6 2 7069.45 7835.24 555.13 o -8 6 2 4648.62 6032.39 756.28 o -6 6 2 1891.13 2012.86 150.71 o -4 6 2 4720.34 5245.55 204.86 o -2 6 2 9990.92 10115.70 298.10 o 0 6 2 458.29 193.97 110.43 o 2 6 2 36.61 70.99 111.78 o 4 6 2 14074.94 14519.60 510.53 o 6 6 2 7883.46 7812.42 512.43 o 8 6 2 3116.00 3006.62 598.86 o 10 6 2 5840.44 5810.33 518.61 o 12 6 2 799.97 647.58 344.17 o 14 6 2 5.54 143.96 308.99 o -15 7 2 407.50 193.19 329.60 o -13 7 2 3054.91 2873.57 462.30 o -11 7 2 1167.31 1012.28 477.80 o -9 7 2 9878.34 9932.09 981.47 o -7 7 2 4373.83 4659.34 453.00 o -5 7 2 191.98 150.20 135.42 o -3 7 2 1075.16 1280.27 182.04 o -1 7 2 1204.22 1579.65 274.59 o 1 7 2 969.89 567.06 215.53 o 3 7 2 2520.54 3064.49 322.62 o 5 7 2 8371.41 8829.70 633.77 o 7 7 2 4405.96 3978.26 709.15 o 9 7 2 33.09 -22.80 312.37 o 11 7 2 122.15 155.26 397.09 o 13 7 2 79.41 443.48 332.83 o -14 8 2 548.97 -75.78 426.66 o -12 8 2 21.71 162.35 391.85 o -10 8 2 1251.53 756.90 447.92 o -8 8 2 1752.16 1752.85 583.77 o -6 8 2 5334.58 5047.54 397.03 o -4 8 2 770.31 656.30 195.54 o -2 8 2 93.90 76.60 242.44 o 0 8 2 822.16 671.26 286.94 o 2 8 2 425.58 669.59 273.10 o 4 8 2 32.71 161.42 335.47 o 6 8 2 5500.00 4283.54 731.95 o 8 8 2 6.67 16.33 363.82 o 10 8 2 0.97 -199.31 367.51 o 12 8 2 1179.60 649.39 485.50 o -13 9 2 2328.14 2383.75 737.80 o -11 9 2 2339.81 2584.61 735.95 o -9 9 2 455.01 646.61 488.27 o -7 9 2 539.62 876.42 503.37 o -5 9 2 4583.78 5353.07 442.85 o -3 9 2 71.57 428.76 218.77 o -1 9 2 816.42 1497.37 371.98 o 1 9 2 7178.23 6571.62 1135.81 o 3 9 2 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