# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1057.54 _exptl_crystal_F_000 2948.00 _reflns_d_resolution_high 0.8083 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 25.2665 _cell_length_b 10.9129 _cell_length_c 18.7274 _cell_angle_alpha 90.000 _cell_angle_beta 121.666 _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 791602.81 650584.00 9949.36 o 4 0 0 18524.15 13642.23 406.86 o 6 0 0 525851.69 520150.41 7612.00 o 8 0 0 40883.34 38972.82 620.57 o 10 0 0 600.11 642.88 155.69 o 12 0 0 106.60 325.05 132.29 o 14 0 0 33149.90 32345.10 677.28 o 16 0 0 4002.00 3427.16 455.64 o 18 0 0 5480.04 4869.85 548.01 o 20 0 0 37019.87 38809.36 1413.63 o 22 0 0 5311.07 4956.00 611.33 o 24 0 0 108.40 314.49 342.51 o 26 0 0 25.53 103.79 359.12 o 1 1 0 504785.81 409658.34 4491.18 o 3 1 0 1840.01 1566.27 238.20 o 5 1 0 23672.56 29427.30 348.76 o 7 1 0 21782.61 23461.54 334.40 o 9 1 0 26.23 66.18 60.35 o 11 1 0 1660.58 2009.16 125.07 o 13 1 0 83021.55 85894.07 887.88 o 15 1 0 55000.57 59465.01 1052.01 o 17 1 0 233.00 -76.73 218.23 o 19 1 0 29195.13 29313.44 846.79 o 21 1 0 7493.15 7018.77 479.20 o 23 1 0 300.80 388.91 290.61 o 25 1 0 239.06 218.22 279.97 o 0 2 0 2312.40 417.24 84.07 o 2 2 0 39716.12 38973.17 383.19 o 4 2 0 17538.45 20368.47 282.01 o 6 2 0 43094.26 45241.16 503.58 o 8 2 0 194975.45 196377.13 1635.51 o 10 2 0 200.74 202.45 97.95 o 12 2 0 83586.07 80676.41 838.11 o 14 2 0 195365.97 196485.02 2057.10 o 16 2 0 16038.40 14971.63 451.03 o 18 2 0 8966.45 10075.76 513.70 o 20 2 0 12833.58 12528.11 583.57 o 22 2 0 544.30 710.07 263.93 o 24 2 0 45.35 -153.20 224.00 o 26 2 0 10943.55 9189.18 616.19 o 1 3 0 20084.06 18307.27 225.75 o 3 3 0 4386.01 6203.90 157.19 o 5 3 0 112722.72 114923.87 902.46 o 7 3 0 9878.74 9958.61 244.82 o 9 3 0 85562.54 86755.16 897.26 o 11 3 0 10011.96 9898.16 293.39 o 13 3 0 22882.80 23893.52 857.92 o 15 3 0 35107.46 35869.88 878.46 o 17 3 0 732.61 1034.68 224.80 o 19 3 0 2587.82 1798.31 304.26 o 21 3 0 1438.00 2171.66 761.30 o 23 3 0 40.63 -22.27 225.53 o 25 3 0 865.12 591.78 329.53 o 0 4 0 158244.89 173029.78 1629.88 o 2 4 0 49363.85 53004.47 494.69 o 4 4 0 88325.66 87010.83 737.57 o 6 4 0 414672.13 411122.78 2834.00 o 8 4 0 36678.07 38460.34 456.06 o 10 4 0 22540.96 27453.23 536.61 o 12 4 0 30389.54 29541.00 517.32 o 14 4 0 130.49 -141.77 141.77 o 16 4 0 341.33 229.51 208.15 o 18 4 0 975.76 832.09 230.52 o 20 4 0 720.63 1182.09 483.14 o 22 4 0 1407.43 3278.74 605.10 o 24 4 0 4410.07 4986.06 459.62 o 1 5 0 34.83 -27.16 59.08 o 3 5 0 13228.22 10844.33 232.73 o 5 5 0 60304.96 63833.63 624.60 o 7 5 0 33314.12 33071.66 428.62 o 9 5 0 97.58 79.06 96.68 o 11 5 0 1222.35 1332.57 174.82 o 13 5 0 2516.63 2495.56 216.00 o 15 5 0 9034.97 9251.73 591.59 o 17 5 0 19355.11 18829.70 554.52 o 19 5 0 7638.32 6990.75 389.05 o 21 5 0 2208.42 3222.68 459.27 o 23 5 0 21431.61 22091.32 1719.81 o 0 6 0 115703.93 119312.58 1274.74 o 2 6 0 68321.73 65192.09 824.95 o 4 6 0 281.33 797.81 103.31 o 6 6 0 29696.85 30789.14 421.97 o 8 6 0 44845.20 47922.06 573.59 o 10 6 0 10174.81 10365.67 367.64 o 12 6 0 92.84 191.11 152.61 o 14 6 0 168.69 -122.51 155.40 o 16 6 0 6081.94 6826.07 447.86 o 18 6 0 5699.40 5953.60 369.03 o 20 6 0 981.44 196.16 394.40 o 22 6 0 11993.92 13616.28 1050.36 o 1 7 0 55437.85 53457.78 528.31 o 3 7 0 35471.76 33595.24 447.13 o 5 7 0 669.51 430.57 121.19 o 7 7 0 23376.24 23681.27 400.19 o 9 7 0 58930.14 56086.70 788.90 o 11 7 0 49308.89 50289.54 1017.42 o 13 7 0 13141.92 13586.08 546.25 o 15 7 0 231.52 316.68 221.86 o 17 7 0 4036.58 3924.88 345.54 o 19 7 0 4550.38 5271.63 548.53 o 21 7 0 738.45 1329.56 499.23 o 0 8 0 643.83 660.29 230.23 o 2 8 0 7033.12 8830.00 318.79 o 4 8 0 18662.39 17920.44 421.90 o 6 8 0 4209.66 4769.03 266.41 o 8 8 0 656.89 692.08 187.21 o 10 8 0 11955.33 13086.63 456.22 o 12 8 0 41020.51 41805.87 873.58 o 14 8 0 15276.41 16074.21 590.17 o 16 8 0 10.57 267.79 230.98 o 18 8 0 4324.02 4845.38 476.07 o 20 8 0 673.93 675.38 528.29 o 1 9 0 1737.11 1511.66 203.70 o 3 9 0 155.83 -77.58 200.24 o 5 9 0 2022.91 2510.70 397.29 o 7 9 0 199.50 475.66 227.87 o 9 9 0 7167.66 7367.04 490.50 o 11 9 0 285.68 215.84 374.68 o 13 9 0 9952.35 9409.16 599.52 o 15 9 0 25098.44 24410.85 939.36 o 17 9 0 15668.34 15191.53 1624.32 o 19 9 0 889.03 842.86 386.10 o 0 10 0 11255.27 13354.73 970.44 o 2 10 0 2985.31 3224.61 406.07 o 4 10 0 4441.48 5185.11 371.50 o 6 10 0 6967.27 7111.39 412.48 o 8 10 0 25.99 27.79 251.92 o 10 10 0 4561.47 4573.44 1239.26 o 12 10 0 234.29 -120.62 292.16 o 14 10 0 6615.42 7458.18 593.81 o 16 10 0 10495.13 10613.24 683.42 o 1 11 0 7326.52 6961.12 528.85 o 3 11 0 344.14 427.91 319.63 o 5 11 0 1236.18 747.42 479.51 o 7 11 0 27.03 -267.40 267.40 o 9 11 0 28.29 -382.99 382.99 o 11 11 0 831.20 856.67 355.42 o 13 11 0 828.31 569.84 347.59 o 15 11 0 785.65 644.34 384.66 o 0 12 0 369.01 1287.00 501.31 o 2 12 0 327.77 318.30 578.63 o 4 12 0 3809.98 3358.33 458.46 o 6 12 0 441.20 818.59 321.42 o 8 12 0 191.21 -420.35 420.35 o 10 12 0 9.03 -137.00 435.92 o 12 12 0 13.93 -380.91 380.91 o 1 13 0 625.62 956.74 362.05 o 3 13 0 6814.88 6983.41 592.98 o 5 13 0 6535.75 6862.45 601.26 o 7 13 0 44.73 -68.50 522.07 o -27 1 1 8376.31 8369.95 631.05 o -25 1 1 3273.42 2917.89 426.06 o -23 1 1 8048.41 6910.73 502.36 o -21 1 1 76446.48 74753.16 1540.25 o -19 1 1 51462.93 48780.54 1094.58 o -17 1 1 17720.58 17185.40 613.25 o -15 1 1 207153.20 205069.84 3506.01 o -13 1 1 124246.50 124848.20 1156.82 o -11 1 1 20199.79 21518.21 521.24 o -9 1 1 12453.50 11885.84 253.81 o -7 1 1 50853.07 57529.46 644.48 o -5 1 1 3519.20 2936.29 130.36 o -3 1 1 16551.05 15121.13 256.48 o -1 1 1 20590.02 23296.91 307.80 o 1 1 1 3769.32 2942.65 86.39 o 3 1 1 6212.11 8369.23 181.66 o 5 1 1 583.51 1107.66 206.04 o 7 1 1 240.01 28.65 109.01 o 9 1 1 1648.05 1607.36 140.67 o 11 1 1 1148.21 1636.52 126.19 o 13 1 1 10548.67 10694.10 282.55 o 15 1 1 15376.31 15620.38 443.51 o 17 1 1 8872.84 10417.85 533.38 o 19 1 1 66518.76 65136.59 1327.20 o 21 1 1 22793.04 19768.08 751.49 o 23 1 1 2463.87 2894.13 380.42 o 25 1 1 23066.39 23614.77 909.72 o -26 2 1 35.04 116.05 276.19 o -24 2 1 4616.70 4769.44 441.53 o -22 2 1 12207.68 12505.04 602.82 o -20 2 1 17614.40 18187.38 688.85 o -18 2 1 1105.99 990.40 259.85 o -16 2 1 7151.99 7764.05 354.41 o -14 2 1 10945.07 11134.68 366.78 o -12 2 1 8803.98 9331.28 249.98 o -10 2 1 81046.13 77416.05 1105.06 o -8 2 1 36492.54 37970.88 557.42 o -6 2 1 49286.87 43702.77 487.81 o -4 2 1 85.97 156.23 74.00 o -2 2 1 10783.68 14517.10 195.86 o 0 2 1 1766.59 2672.50 245.35 o 2 2 1 14109.70 16181.40 199.74 o 4 2 1 142.68 443.07 79.33 o 6 2 1 7482.54 8118.51 211.68 o 8 2 1 16816.17 16021.80 364.35 o 10 2 1 251.23 509.91 129.55 o 12 2 1 16025.58 17725.42 346.11 o 14 2 1 25897.21 27098.64 574.54 o 16 2 1 5982.05 6145.08 322.59 o 18 2 1 14322.29 14491.31 612.48 o 20 2 1 11074.89 11747.17 597.81 o 22 2 1 690.93 980.31 705.26 o 24 2 1 2066.71 2005.38 406.34 o -25 3 1 2149.00 2306.65 548.01 o -23 3 1 286.04 98.88 236.89 o -21 3 1 88.53 50.42 223.29 o -19 3 1 682.08 819.95 252.82 o -17 3 1 426.40 439.12 186.66 o -15 3 1 41081.45 44732.70 778.59 o -13 3 1 123903.52 125674.91 1265.99 o -11 3 1 14053.32 14653.60 341.12 o -9 3 1 409894.47 426006.69 3307.39 o -7 3 1 644984.88 630122.69 7123.04 o -5 3 1 112989.69 115066.44 897.47 o -3 3 1 55921.88 55655.14 491.54 o -1 3 1 236229.13 247735.59 2530.21 o 1 3 1 42891.48 51416.82 447.06 o 3 3 1 5401.71 7562.90 160.21 o 5 3 1 18430.85 21437.99 314.69 o 7 3 1 165321.02 162035.19 1410.77 o 9 3 1 32686.13 35644.95 511.17 o 11 3 1 80044.74 76217.41 994.89 o 13 3 1 208217.53 203616.48 2133.04 o 15 3 1 32857.04 32074.04 666.14 o 17 3 1 4675.35 4420.03 300.88 o 19 3 1 9001.41 8506.41 506.82 o 21 3 1 1912.84 2141.59 353.71 o 23 3 1 38.58 406.82 264.15 o 25 3 1 570.19 622.69 324.18 o -26 4 1 2834.79 2887.17 427.34 o -24 4 1 115.99 40.89 367.42 o -22 4 1 5060.35 5618.14 453.40 o -20 4 1 16615.96 17825.66 885.33 o -18 4 1 1488.62 2479.63 264.40 o -16 4 1 436.22 687.60 189.03 o -14 4 1 1481.17 1750.00 185.92 o -12 4 1 10246.23 8674.11 299.08 o -10 4 1 30145.10 30378.93 488.07 o -8 4 1 256200.09 263333.56 1920.53 o -6 4 1 341684.00 337551.00 2362.25 o -4 4 1 23742.88 23344.83 305.06 o -2 4 1 23580.06 25429.37 289.52 o 0 4 1 32897.31 26569.33 300.98 o 2 4 1 41559.44 40581.07 408.48 o 4 4 1 135727.44 124245.54 984.75 o 6 4 1 153683.95 162926.61 1263.48 o 8 4 1 25513.02 26786.14 437.99 o 10 4 1 69659.48 69566.33 821.01 o 12 4 1 91128.18 95561.51 1216.61 o 14 4 1 12735.14 14328.42 606.00 o 16 4 1 4288.52 4249.19 305.06 o 18 4 1 2451.85 2743.05 319.46 o 20 4 1 1413.14 1412.80 300.50 o 22 4 1 1296.18 1258.37 308.93 o 24 4 1 1280.35 1990.54 368.46 o -25 5 1 3547.40 4036.50 450.95 o -23 5 1 19722.22 20039.48 1751.47 o -21 5 1 86027.15 85002.88 2242.92 o -19 5 1 48586.28 48536.62 1631.73 o -17 5 1 14.38 8.61 165.10 o -15 5 1 39071.64 38740.15 668.44 o -13 5 1 29456.86 29725.82 551.62 o -11 5 1 0.36 -48.79 129.61 o -9 5 1 1753.53 1267.80 124.04 o -7 5 1 22596.13 22197.35 368.53 o -5 5 1 8299.71 12207.05 243.98 o -3 5 1 824.47 1706.71 110.23 o -1 5 1 4298.59 3892.86 148.77 o 1 5 1 1259.20 1856.11 102.56 o 3 5 1 13631.41 16966.52 268.19 o 5 5 1 89422.15 93034.97 824.47 o 7 5 1 65323.57 71102.85 704.41 o 9 5 1 734.89 516.93 137.10 o 11 5 1 9391.67 8821.72 312.64 o 13 5 1 0.19 -55.54 156.59 o 15 5 1 1130.04 1732.97 237.22 o 17 5 1 817.43 823.11 212.06 o 19 5 1 25899.95 26535.61 698.31 o 21 5 1 34804.27 35566.63 1027.67 o 23 5 1 79.81 419.31 439.03 o -24 6 1 3303.91 3004.74 638.31 o -22 6 1 34542.05 35657.24 1569.31 o -20 6 1 25283.32 28320.61 738.66 o -18 6 1 20.37 75.80 163.00 o -16 6 1 4694.41 5030.37 289.48 o -14 6 1 3608.95 3844.27 255.83 o -12 6 1 228.18 -97.74 145.47 o -10 6 1 1059.79 997.67 136.72 o -8 6 1 23870.38 25871.35 401.62 o -6 6 1 372.13 23.04 98.10 o -4 6 1 63563.03 60903.83 702.60 o -2 6 1 85983.39 86850.73 708.08 o 0 6 1 2256.72 1765.98 117.67 o 2 6 1 58137.94 60381.97 600.60 o 4 6 1 41013.43 43462.36 498.88 o 6 6 1 25573.92 25243.97 381.93 o 8 6 1 102849.79 98610.84 1103.76 o 10 6 1 23032.71 23245.94 466.95 o 12 6 1 945.67 1250.79 192.84 o 14 6 1 3854.04 3815.18 259.23 o 16 6 1 624.21 844.16 298.24 o 18 6 1 2693.32 2337.67 376.94 o 20 6 1 11983.35 11625.58 920.62 o 22 6 1 5443.73 5730.28 746.25 o -23 7 1 281.55 716.15 463.94 o -21 7 1 51.32 395.44 432.81 o -19 7 1 4528.47 4075.25 363.33 o -17 7 1 3956.71 5141.08 374.06 o -15 7 1 2545.10 3508.18 319.08 o -13 7 1 24206.81 23440.95 639.38 o -11 7 1 15688.35 17987.50 623.68 o -9 7 1 25959.14 27716.43 449.97 o -7 7 1 106813.13 109075.70 1012.30 o -5 7 1 1469.08 1741.63 145.09 o -3 7 1 109548.25 106027.64 1104.94 o -1 7 1 67875.42 72975.25 651.22 o 1 7 1 10097.50 9706.00 337.26 o 3 7 1 63015.16 61703.93 774.78 o 5 7 1 2616.15 2590.98 203.82 o 7 7 1 36674.21 35675.72 596.95 o 9 7 1 7016.29 7589.02 407.03 o 11 7 1 13943.13 14549.81 528.25 o 13 7 1 18116.48 19681.04 788.40 o 15 7 1 771.22 694.55 243.08 o 17 7 1 8195.66 8720.36 570.11 o 19 7 1 7557.26 8619.30 593.14 o 21 7 1 157.08 440.07 419.31 o -22 8 1 703.54 797.11 451.49 o -20 8 1 19.06 -272.94 272.94 o -18 8 1 4257.20 4213.54 426.32 o -16 8 1 3233.15 3665.36 354.90 o -14 8 1 6749.84 6789.71 550.25 o -12 8 1 51595.16 49727.67 945.25 o -10 8 1 35060.99 33937.45 623.14 o -8 8 1 2610.49 2431.12 270.49 o -6 8 1 26475.15 23501.97 594.96 o -4 8 1 4408.96 4199.10 500.71 o -2 8 1 7317.83 7671.34 379.77 o 0 8 1 5377.25 4825.05 248.28 o 2 8 1 1.24 131.07 125.84 o 4 8 1 1722.98 2215.80 207.96 o 6 8 1 4540.49 4771.90 270.32 o 8 8 1 4061.67 3922.42 259.21 o 10 8 1 40065.27 40738.09 704.20 o 12 8 1 36515.51 37050.42 831.79 o 14 8 1 249.99 397.68 238.12 o 16 8 1 32182.51 29745.40 977.95 o 18 8 1 21046.35 20983.68 867.88 o 20 8 1 210.94 440.39 312.05 o -19 9 1 165.02 90.58 332.45 o -17 9 1 9403.80 8460.94 619.86 o -15 9 1 8124.74 8697.42 602.57 o -13 9 1 1197.72 1045.09 333.34 o -11 9 1 22258.34 21277.63 796.33 o -9 9 1 17030.84 17290.78 557.10 o -7 9 1 4056.93 4297.96 317.41 o -5 9 1 1.63 -134.28 208.64 o -3 9 1 134.60 105.66 206.25 o -1 9 1 447.31 725.54 236.82 o 1 9 1 4222.29 4298.71 258.74 o 3 9 1 9117.72 9568.45 356.88 o 5 9 1 3091.74 4154.90 328.93 o 7 9 1 4105.69 3435.13 308.47 o 9 9 1 6154.94 7596.91 398.30 o 11 9 1 12912.87 11680.89 512.55 o 13 9 1 3.80 -41.22 220.23 o 15 9 1 18602.36 20277.65 681.14 o 17 9 1 13903.84 13786.49 735.86 o 19 9 1 436.45 632.36 565.66 o -18 10 1 4999.99 4016.52 521.16 o -16 10 1 11777.47 11626.65 702.28 o -14 10 1 1200.60 1627.63 386.38 o -12 10 1 2262.50 1588.04 455.12 o -10 10 1 2959.75 3318.07 422.30 o -8 10 1 1109.35 1445.76 266.67 o -6 10 1 8421.84 8541.79 564.09 o -4 10 1 32579.45 32292.31 764.10 o -2 10 1 20165.65 20443.66 614.96 o 0 10 1 13171.22 14094.49 896.75 o 2 10 1 105903.07 103869.92 1888.13 o 4 10 1 72099.59 72049.91 2524.70 o 6 10 1 3854.39 4444.74 353.28 o 8 10 1 7566.45 7606.44 621.78 o 10 10 1 8915.52 6821.66 531.93 o 12 10 1 1432.94 1791.97 388.56 o 14 10 1 1780.95 1765.85 399.02 o 16 10 1 2526.33 3219.41 878.59 o -15 11 1 1068.92 456.31 457.20 o -13 11 1 5405.63 5426.74 543.33 o -11 11 1 7456.24 6884.98 927.89 o -9 11 1 313.19 444.82 313.12 o -7 11 1 150.89 18.52 232.45 o -5 11 1 6252.58 6926.64 546.84 o -3 11 1 16283.07 15504.04 736.39 o -1 11 1 589.36 517.47 374.68 o 1 11 1 24300.88 25080.00 902.41 o 3 11 1 54866.27 54661.91 1586.96 o 5 11 1 16994.12 16709.82 752.47 o 7 11 1 1367.01 1227.79 336.62 o 9 11 1 8584.81 7337.99 837.59 o 11 11 1 919.95 179.56 500.27 o 13 11 1 28.76 119.91 323.81 o -12 12 1 9006.13 7872.51 953.83 o -10 12 1 11554.76 11706.53 1079.42 o -8 12 1 2415.06 3208.17 712.00 o -6 12 1 1163.31 939.73 352.74 o -4 12 1 4024.54 3223.64 927.89 o -2 12 1 1295.74 1476.22 395.56 o 0 12 1 2.82 101.67 321.75 o 2 12 1 677.81 736.47 354.03 o 4 12 1 35.66 -283.06 298.33 o 6 12 1 262.42 348.92 636.24 o 8 12 1 3112.32 2759.79 667.37 o 10 12 1 5506.07 5999.09 842.78 o -7 13 1 1.19 -272.97 457.72 o -5 13 1 2586.43 2170.96 452.53 o -3 13 1 1643.99 2221.28 440.20 o -1 13 1 42.89 16.90 332.95 o 1 13 1 1193.66 1243.52 392.63 o 3 13 1 2033.88 2500.71 791.40 o 5 13 1 265.39 -129.89 336.71 o -26 0 2 661.30 1292.19 461.87 o -24 0 2 117.77 501.31 345.62 o -22 0 2 1907.70 1882.76 431.77 o -20 0 2 3368.06 3750.99 508.57 o -18 0 2 1678.35 1031.68 364.30 o -16 0 2 141922.97 136757.52 2768.09 o -14 0 2 185505.67 188243.47 4083.64 o -12 0 2 51560.53 49432.34 1088.24 o -10 0 2 38769.32 35621.95 946.57 o -8 0 2 114030.83 122608.00 1492.20 o -6 0 2 7854.79 5145.93 213.91 o -2 0 2 503876.22 508314.13 7634.83 o 0 0 2 714614.25 614737.88 8902.11 o 2 0 2 7965.37 6476.53 274.01 o 4 0 2 1118381.25 1020266.44 16804.74 o 6 0 2 401174.69 366725.38 3962.10 o 8 0 2 70111.48 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