# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 473.14 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8255 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 15.1836 _cell_length_b 11.3719 _cell_length_c 13.5342 _cell_angle_alpha 90.000 _cell_angle_beta 115.447 _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 63652.98 52280.41 1197.00 o 4 0 0 39439.89 35203.92 956.37 o 6 0 0 121915.06 103341.49 4253.75 o 8 0 0 46040.23 43074.95 792.98 o 10 0 0 39153.04 38527.67 724.52 o 12 0 0 24129.82 25915.53 542.11 o 14 0 0 28287.04 28474.14 1086.56 o 16 0 0 12654.10 14075.71 667.53 o 1 1 0 25388.76 22528.90 760.52 o 3 1 0 9439.69 10203.98 136.91 o 5 1 0 8762.29 9073.18 128.18 o 7 1 0 15356.39 16022.13 220.84 o 9 1 0 6557.14 6816.64 151.67 o 11 1 0 4745.78 5050.62 98.22 o 13 1 0 5018.49 5139.56 179.85 o 15 1 0 5578.52 5541.82 256.28 o 0 2 0 941.79 1193.95 33.73 o 2 2 0 31258.21 29630.75 517.81 o 4 2 0 29410.84 29711.28 413.75 o 6 2 0 29700.53 30450.09 398.31 o 8 2 0 16985.63 17502.74 243.93 o 10 2 0 16582.67 16652.15 240.78 o 12 2 0 22126.75 22793.95 355.51 o 14 2 0 7683.71 7878.68 244.94 o 16 2 0 8225.58 8314.11 499.52 o 1 3 0 70354.38 62251.82 788.28 o 3 3 0 77911.25 68085.12 934.04 o 5 3 0 111696.41 99484.70 1253.87 o 7 3 0 61406.61 57734.04 743.07 o 9 3 0 41532.80 40807.64 540.18 o 11 3 0 22226.90 22614.48 351.40 o 13 3 0 10446.83 10784.24 369.31 o 15 3 0 13197.05 13468.64 457.90 o 0 4 0 4318.25 4611.63 174.95 o 2 4 0 6196.21 6510.40 120.07 o 4 4 0 7105.01 7547.84 127.48 o 6 4 0 1111.57 1192.99 60.71 o 8 4 0 121.58 151.50 22.49 o 10 4 0 8299.75 8242.37 172.80 o 12 4 0 690.42 1035.72 170.89 o 14 4 0 33.61 33.46 91.43 o 1 5 0 38690.36 36819.15 481.13 o 3 5 0 44418.83 42866.40 558.58 o 5 5 0 19697.37 18017.28 274.35 o 7 5 0 32030.59 31932.94 466.88 o 9 5 0 19237.82 19047.23 336.55 o 11 5 0 11733.36 11498.35 231.51 o 13 5 0 17196.43 16633.53 386.64 o 15 5 0 11012.78 10689.78 408.30 o 0 6 0 32215.45 30991.28 597.72 o 2 6 0 52281.72 50461.75 654.54 o 4 6 0 30241.51 30491.46 704.83 o 6 6 0 18659.24 18153.74 354.34 o 8 6 0 5148.48 4871.85 123.37 o 10 6 0 11784.18 11863.29 236.97 o 12 6 0 10106.74 10374.43 223.70 o 14 6 0 7146.76 6669.66 308.18 o 1 7 0 8181.70 8555.16 138.92 o 3 7 0 8233.43 8581.24 139.53 o 5 7 0 5148.22 5227.28 154.75 o 7 7 0 4051.49 3922.47 109.99 o 9 7 0 8565.11 8524.85 188.15 o 11 7 0 1031.43 1041.00 92.44 o 13 7 0 115.57 91.21 71.33 o 0 8 0 30835.68 32483.29 623.58 o 2 8 0 48607.94 47387.46 684.61 o 4 8 0 21160.14 19279.05 340.61 o 6 8 0 14901.19 15206.33 285.41 o 8 8 0 49011.75 48414.40 788.12 o 10 8 0 23066.83 21971.00 400.99 o 12 8 0 16154.71 16705.09 398.95 o 1 9 0 4188.83 4361.26 111.59 o 3 9 0 9866.09 9744.83 304.27 o 5 9 0 9110.59 9730.21 204.25 o 7 9 0 8984.03 9370.65 204.09 o 9 9 0 8314.04 8107.35 225.83 o 11 9 0 2999.26 3103.00 116.73 o 0 10 0 9154.93 9546.90 287.03 o 2 10 0 10774.48 11067.15 223.46 o 4 10 0 20725.73 20335.47 372.85 o 6 10 0 6299.64 6254.79 220.33 o 8 10 0 4696.72 4852.30 141.27 o 10 10 0 3311.73 3574.67 126.51 o 1 11 0 19599.75 20795.11 430.04 o 3 11 0 19980.58 20180.77 421.51 o 5 11 0 21271.82 21574.82 545.40 o 7 11 0 17118.69 17099.00 331.94 o 9 11 0 8558.10 8464.16 205.98 o 0 12 0 861.26 891.79 135.58 o 2 12 0 1488.11 1685.23 101.82 o 4 12 0 2607.93 2647.45 125.16 o 6 12 0 27.77 42.05 60.38 o 8 12 0 325.88 272.44 62.52 o 1 13 0 9264.80 10007.21 306.69 o 3 13 0 6469.76 7091.46 419.33 o 5 13 0 8521.22 9180.12 284.65 o -17 1 1 14067.24 15902.47 744.30 o -15 1 1 18347.07 19205.95 593.10 o -13 1 1 27864.75 28210.19 429.64 o -11 1 1 37467.07 37386.13 500.49 o -9 1 1 25900.61 26192.76 353.81 o -7 1 1 33640.64 32139.71 420.32 o -5 1 1 72294.30 66816.71 842.83 o -3 1 1 67375.02 60986.85 1551.78 o -1 1 1 95127.38 82620.41 1393.61 o 1 1 1 60756.00 55802.47 1045.38 o 3 1 1 14223.44 14289.30 203.15 o 5 1 1 34553.86 33813.93 435.97 o 7 1 1 54300.47 52585.96 674.95 o 9 1 1 24048.13 24730.50 337.06 o 11 1 1 29689.01 30131.02 445.12 o 13 1 1 28603.76 28956.16 628.58 o 15 1 1 10461.75 10762.28 310.08 o -16 2 1 8532.00 8792.33 503.82 o -14 2 1 10047.54 10813.79 221.59 o -12 2 1 6434.43 6346.87 141.69 o -10 2 1 34409.34 34614.54 462.69 o -8 2 1 40742.15 39536.14 558.11 o -6 2 1 29416.50 28915.80 398.64 o -4 2 1 29110.72 29624.61 557.56 o -2 2 1 30955.21 30396.30 529.36 o 0 2 1 4157.46 4262.84 76.72 o 2 2 1 55900.11 52716.39 721.42 o 4 2 1 71436.15 68531.29 863.66 o 6 2 1 11781.81 11437.51 163.14 o 8 2 1 22611.24 22990.04 313.36 o 10 2 1 2245.63 2446.01 66.84 o 12 2 1 23679.52 23604.59 523.60 o 14 2 1 10687.04 10873.26 312.88 o -15 3 1 626.78 762.67 116.38 o -13 3 1 6276.42 6076.17 148.36 o -11 3 1 9017.03 9577.22 173.27 o -9 3 1 5038.45 5165.99 93.45 o -7 3 1 9918.41 10513.26 155.07 o -5 3 1 20566.79 21960.79 319.05 o -3 3 1 15903.93 15913.42 264.60 o -1 3 1 7733.06 8519.14 190.64 o 1 3 1 5817.55 5847.72 95.10 o 3 3 1 9818.33 9811.85 152.12 o 5 3 1 15784.26 17045.54 251.21 o 7 3 1 1991.70 2087.33 60.94 o 9 3 1 2181.73 2288.00 59.79 o 11 3 1 7280.28 8014.06 181.87 o 13 3 1 2784.82 3016.68 307.68 o 15 3 1 1335.48 1391.28 151.84 o -16 4 1 12249.53 11826.00 432.39 o -14 4 1 18807.92 19048.28 429.63 o -12 4 1 53641.17 51554.96 825.58 o -10 4 1 34335.88 34155.15 561.18 o -8 4 1 51144.91 50393.90 713.25 o -6 4 1 56735.91 55385.42 774.65 o -4 4 1 64905.95 62409.08 860.90 o -2 4 1 56159.52 51566.68 660.76 o 0 4 1 53478.49 49681.48 635.70 o 2 4 1 72943.25 64906.99 1025.21 o 4 4 1 39138.21 37363.03 528.54 o 6 4 1 58625.89 56900.74 797.27 o 8 4 1 43573.51 43375.36 618.65 o 10 4 1 35723.41 35469.58 524.49 o 12 4 1 17970.84 17866.16 540.45 o 14 4 1 23271.52 23208.24 689.22 o -15 5 1 4818.83 5105.15 260.89 o -13 5 1 3712.33 3769.71 121.00 o -11 5 1 7903.77 8586.62 187.53 o -9 5 1 11670.86 12051.66 257.37 o -7 5 1 3438.80 3405.15 92.29 o -5 5 1 21227.95 22322.57 491.67 o -3 5 1 42155.06 41777.58 546.13 o -1 5 1 5963.05 5666.75 113.08 o 1 5 1 13263.03 13077.90 186.28 o 3 5 1 18277.15 17657.08 298.19 o 5 5 1 4012.49 3788.22 92.30 o 7 5 1 4320.44 4369.40 94.63 o 9 5 1 10228.82 10310.30 205.59 o 11 5 1 8675.96 8461.21 228.75 o 13 5 1 1776.21 1871.23 163.62 o -14 6 1 4913.24 4837.27 275.14 o -12 6 1 4859.54 4902.57 173.06 o -10 6 1 23578.17 22913.40 580.12 o -8 6 1 19239.29 19197.04 340.07 o -6 6 1 11448.57 11818.04 247.92 o -4 6 1 33717.55 33926.27 679.42 o -2 6 1 21434.18 20965.05 288.84 o 0 6 1 12222.45 11965.82 176.25 o 2 6 1 13814.44 13508.69 196.93 o 4 6 1 34331.24 34935.14 505.96 o 6 6 1 13922.52 14231.20 250.00 o 8 6 1 645.43 803.89 52.06 o 10 6 1 15251.80 15550.59 294.70 o 12 6 1 7205.21 7036.91 299.73 o 14 6 1 5364.21 5306.01 288.44 o -13 7 1 18014.69 17691.72 344.19 o -11 7 1 17792.51 17429.17 329.53 o -9 7 1 24543.02 24566.67 429.72 o -7 7 1 26667.21 26495.16 450.77 o -5 7 1 28588.02 27707.21 462.87 o -3 7 1 35607.00 34978.13 514.16 o -1 7 1 53342.50 52550.75 684.69 o 1 7 1 31046.27 29215.58 395.58 o 3 7 1 30758.84 30416.90 413.18 o 5 7 1 27114.80 27343.47 458.74 o 7 7 1 22261.77 22435.90 391.62 o 9 7 1 34035.32 33105.17 557.88 o 11 7 1 18648.43 18727.53 425.71 o 13 7 1 14572.22 15146.46 516.33 o -12 8 1 436.65 422.91 60.20 o -10 8 1 25.31 69.95 60.29 o -8 8 1 5397.65 5459.72 141.45 o -6 8 1 134.32 147.46 39.00 o -4 8 1 1446.81 1404.95 68.56 o -2 8 1 855.32 883.50 46.95 o 0 8 1 728.85 710.75 37.63 o 2 8 1 6135.78 6438.02 128.69 o 4 8 1 587.34 561.79 47.00 o 6 8 1 2574.33 2807.31 93.33 o 8 8 1 96.77 116.48 43.60 o 10 8 1 352.07 320.54 55.29 o 12 8 1 13.22 28.45 94.79 o -13 9 1 11405.33 11934.94 320.80 o -11 9 1 12336.05 12061.95 342.75 o -9 9 1 18918.56 18373.32 383.44 o -7 9 1 15772.22 15646.88 298.08 o -5 9 1 17430.88 16880.59 313.23 o -3 9 1 30979.83 29639.30 697.20 o -1 9 1 19355.62 19285.94 333.31 o 1 9 1 13268.44 13718.62 232.60 o 3 9 1 15681.57 15920.40 310.96 o 5 9 1 12146.56 11977.39 239.75 o 7 9 1 11992.89 12454.30 253.07 o 9 9 1 11281.06 12361.98 295.93 o 11 9 1 10669.64 10863.69 295.37 o -10 10 1 8822.56 8737.11 206.83 o -8 10 1 10098.67 9958.76 220.97 o -6 10 1 24359.94 23229.10 415.90 o -4 10 1 4283.49 4422.24 159.29 o -2 10 1 5249.71 5571.84 141.46 o 0 10 1 21108.49 22224.46 399.33 o 2 10 1 7646.45 7887.17 203.17 o 4 10 1 16028.01 17134.06 321.03 o 6 10 1 13132.83 13248.22 266.02 o 8 10 1 10456.56 10954.44 238.47 o 10 10 1 7110.35 7460.88 235.30 o -9 11 1 1187.12 1239.07 81.96 o -7 11 1 750.80 861.60 70.61 o -5 11 1 332.37 345.31 54.16 o -3 11 1 1147.62 1330.46 91.33 o -1 11 1 49.91 70.88 51.86 o 1 11 1 187.83 230.99 56.13 o 3 11 1 4278.07 4326.43 149.14 o 5 11 1 947.95 977.99 71.47 o 7 11 1 129.26 99.06 51.75 o 9 11 1 908.30 798.85 74.29 o -8 12 1 10178.00 10103.73 244.41 o -6 12 1 14193.92 14351.78 345.95 o -4 12 1 16148.56 16994.10 607.52 o -2 12 1 14705.85 15722.79 353.86 o 0 12 1 19226.51 20198.77 502.53 o 2 12 1 14131.62 14606.74 391.75 o 4 12 1 10436.14 10973.38 275.21 o 6 12 1 10169.14 10814.33 591.43 o -5 13 1 2438.71 2632.80 132.07 o -3 13 1 2922.57 3165.48 164.67 o -1 13 1 4511.97 5145.90 204.15 o 1 13 1 2835.60 3173.03 190.96 o 3 13 1 4724.87 5062.64 206.43 o -16 0 2 18248.39 19223.89 809.94 o -14 0 2 43636.69 40714.87 935.89 o -12 0 2 49292.55 49701.20 928.32 o -10 0 2 26936.16 27652.95 532.38 o -8 0 2 12576.64 11129.09 235.87 o -6 0 2 158362.38 135634.02 3912.61 o -4 0 2 66264.14 62078.04 1563.03 o -2 0 2 91959.85 86182.67 2100.36 o 0 0 2 76245.11 72626.16 1660.25 o 2 0 2 59845.41 57282.34 1894.94 o 4 0 2 22411.08 22159.80 535.36 o 6 0 2 111823.41 107410.23 2258.22 o 8 0 2 66822.04 65469.89 1438.79 o 10 0 2 9322.60 8807.94 278.27 o 12 0 2 17577.37 18125.63 511.27 o 14 0 2 17188.21 17161.56 683.84 o -17 1 2 1890.18 1764.64 239.51 o -15 1 2 3359.04 3417.34 123.35 o -13 1 2 2511.58 2491.22 78.73 o -11 1 2 7065.81 7468.57 127.45 o -9 1 2 10507.51 10824.11 162.80 o -7 1 2 3044.30 4112.63 72.36 o -5 1 2 238.90 362.51 18.94 o -3 1 2 9665.55 10788.44 176.21 o -1 1 2 7824.79 8486.28 137.37 o 1 1 2 24918.37 24965.27 413.70 o 3 1 2 31415.13 31519.12 403.15 o 5 1 2 42845.43 44679.05 570.43 o 7 1 2 7737.70 8219.44 125.83 o 9 1 2 2175.73 2446.14 59.69 o 11 1 2 6801.87 7205.34 177.71 o 13 1 2 5881.31 5953.57 169.86 o 15 1 2 3735.80 4024.62 185.57 o -16 2 2 8735.28 9163.51 505.38 o -14 2 2 7957.66 8135.21 180.32 o -12 2 2 3439.57 3563.35 91.84 o -10 2 2 9253.47 9267.44 146.68 o -8 2 2 23242.04 23709.28 320.26 o -6 2 2 30096.81 31112.04 415.25 o -4 2 2 32098.22 31547.74 601.61 o -2 2 2 4240.22 4482.55 84.48 o 0 2 2 67624.93 63394.36 861.61 o 2 2 2 32462.75 32246.33 413.73 o 4 2 2 28592.61 29875.17 386.83 o 6 2 2 27718.42 27630.66 401.70 o 8 2 2 25103.78 25589.82 346.87 o 10 2 2 48010.01 47967.12 826.56 o 12 2 2 17037.39 16873.24 403.44 o 14 2 2 6670.96 7096.13 235.75 o -17 3 2 9416.87 9108.22 521.21 o -15 3 2 16352.12 16225.60 469.37 o -13 3 2 26499.09 26151.64 590.64 o -11 3 2 24274.31 24004.01 406.38 o -9 3 2 53159.86 51988.20 858.90 o -7 3 2 77595.89 75297.33 1101.14 o -5 3 2 41508.41 40629.77 1001.30 o -3 3 2 68977.41 65671.28 1125.57 o -1 3 2 45612.94 43611.77 556.31 o 1 3 2 72473.11 68654.77 938.68 o 3 3 2 84873.88 82271.16 1123.15 o 5 3 2 10857.41 10531.09 165.36 o 7 3 2 28196.93 29204.50 422.43 o 9 3 2 39664.00 40106.10 533.50 o 11 3 2 21481.62 22390.13 507.27 o 13 3 2 20609.99 21355.88 627.25 o 15 3 2 15885.99 16227.93 535.86 o -16 4 2 887.43 1122.12 100.83 o -14 4 2 9.95 17.06 50.72 o -12 4 2 7479.67 7785.83 171.98 o -10 4 2 4475.26 4241.24 110.74 o -8 4 2 162.21 192.52 26.27 o -6 4 2 945.49 1231.84 106.00 o -4 4 2 6259.27 6923.20 150.83 o -2 4 2 4484.87 4480.49 92.97 o 0 4 2 5359.16 5600.96 113.21 o 2 4 2 494.22 647.46 37.14 o 4 4 2 2344.60 2485.96 65.01 o 6 4 2 346.46 440.51 31.63 o 8 4 2 19.86 94.60 23.36 o 10 4 2 6439.10 6885.20 205.24 o 12 4 2 313.62 280.58 91.49 o 14 4 2 131.38 133.54 102.27 o -15 5 2 14508.61 14538.84 297.53 o -13 5 2 18768.77 19005.45 353.37 o -11 5 2 20579.02 20051.08 359.92 o -9 5 2 14540.39 14648.85 304.08 o -7 5 2 16167.70 16086.42 286.14 o -5 5 2 26033.17 25168.60 414.91 o -3 5 2 13635.29 11637.16 242.95 o -1 5 2 44872.06 43330.22 561.20 o 1 5 2 76885.71 72986.37 1002.05 o 3 5 2 60752.67 60170.76 839.15 o 5 5 2 52245.81 52069.00 734.02 o 7 5 2 36303.07 36771.12 534.21 o 9 5 2 29628.91 30404.24 525.48 o 11 5 2 20922.48 20003.96 592.17 o 13 5 2 13423.30 12750.32 451.89 o -14 6 2 12013.04 12094.97 259.17 o -12 6 2 14268.63 14209.69 280.88 o -10 6 2 13607.62 13607.41 263.81 o -8 6 2 29471.42 28431.11 533.94 o -6 6 2 17354.68 16465.44 293.49 o -4 6 2 36335.45 34046.88 496.49 o -2 6 2 21044.85 19865.96 306.16 o 0 6 2 33463.90 32791.93 434.24 o 2 6 2 28381.56 28137.40 379.13 o 4 6 2 27700.90 28358.58 461.81 o 6 6 2 15522.02 15749.42 253.12 o 8 6 2 18085.80 18546.19 332.57 o 10 6 2 15760.11 16402.37 373.75 o 12 6 2 5809.90 6068.45 280.59 o -15 7 2 842.55 810.58 102.76 o -13 7 2 162.50 144.08 77.46 o -11 7 2 2670.50 2605.16 97.62 o -9 7 2 3701.59 3710.53 111.35 o -7 7 2 3789.49 3984.45 110.96 o -5 7 2 3752.02 3666.46 126.29 o -3 7 2 8603.07 8964.35 159.93 o -1 7 2 2840.15 2870.96 66.68 o 1 7 2 98.95 166.26 24.97 o 3 7 2 2332.82 2426.81 63.74 o 5 7 2 2180.79 2431.56 137.43 o 7 7 2 345.98 342.54 45.63 o 9 7 2 2056.05 2219.09 112.54 o 11 7 2 3763.42 4188.63 229.47 o 13 7 2 714.24 824.41 139.58 o -14 8 2 11008.34 11127.51 339.04 o -12 8 2 14539.66 14149.85 328.72 o -10 8 2 13678.04 13151.40 265.69 o -8 8 2 15484.48 15068.23 287.55 o -6 8 2 23272.20 23269.02 406.06 o -4 8 2 40733.25 38384.48 626.72 o -2 8 2 48489.54 47296.81 681.98 o 0 8 2 15283.25 15254.83 226.56 o 2 8 2 19069.36 19611.92 282.82 o 4 8 2 34394.89 33477.85 553.98 o 6 8 2 35105.66 35243.83 586.87 o 8 8 2 32685.09 32421.61 552.25 o 10 8 2 20076.01 21261.59 473.55 o 12 8 2 15240.16 15495.77 523.39 o -13 9 2 2057.87 2247.70 134.29 o -11 9 2 9476.15 9701.84 220.69 o -9 9 2 9195.49 8839.37 201.77 o -7 9 2 6116.66 5892.68 193.21 o -5 9 2 4132.31 4469.53 124.62 o -3 9 2 12829.96 12363.25 245.60 o -1 9 2 11020.03 11199.30 198.60 o 1 9 2 1680.03 1742.99 59.65 o 3 9 2 6607.18 7068.12 161.53 o 5 9 2 7798.75 8192.69 185.11 o 7 9 2 2380.91 2644.23 201.44 o 9 9 2 765.41 1005.00 90.90 o 11 9 2 5161.25 5060.55 500.40 o -12 10 2 3949.37 3954.36 140.00 o -10 10 2 5453.32 5484.20 182.12 o -8 10 2 6785.18 6707.30 178.60 o -6 10 2 6607.76 6497.75 175.36 o -4 10 2 1801.97 1682.84 100.23 o -2 10 2 8120.98 8195.43 288.23 o 0 10 2 6155.36 6338.33 152.39 o 2 10 2 19589.82 20976.49 426.31 o 4 10 2 7522.31 7716.58 196.47 o 6 10 2 2556.03 2801.67 108.01 o 8 10 2 6776.56 6973.66 216.50 o 10 10 2 4163.42 4499.95 201.16 o -9 11 2 7865.51 7919.58 253.07 o -7 11 2 14681.29 14639.31 297.22 o -5 11 2 13794.22 13605.05 431.67 o -3 11 2 6362.75 6645.76 202.82 o -1 11 2 19525.42 20814.07 655.05 o 1 11 2 29655.60 31209.70 959.78 o 3 11 2 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