# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 312.01 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7697 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' _cell_length_a 10.7889 _cell_length_b 15.4201 _cell_length_c 11.7424 _cell_angle_alpha 90.000 _cell_angle_beta 90.555 _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 -1 1 -15 596.29 677.89 175.59 o 1 1 -15 188.74 57.43 258.34 o -2 2 -15 789.82 749.21 249.49 o 0 2 -15 285.54 206.95 171.95 o 2 2 -15 1045.69 450.51 249.79 o -1 3 -15 320.31 128.16 188.68 o 1 3 -15 323.60 273.43 214.40 o -2 0 -14 204.66 325.91 182.58 o 0 0 -14 373.16 96.79 170.84 o 2 0 -14 3942.52 3528.83 469.39 o 4 0 -14 1183.07 622.24 238.04 o -3 1 -14 980.89 472.07 203.55 o -1 1 -14 42.65 76.14 110.95 o 1 1 -14 1528.23 1880.17 242.10 o 3 1 -14 1909.11 1549.27 230.78 o -4 2 -14 457.96 377.06 198.79 o -2 2 -14 803.15 569.01 208.90 o 0 2 -14 762.69 719.81 338.10 o 2 2 -14 799.57 1126.36 201.36 o 4 2 -14 436.65 524.63 165.64 o -5 3 -14 175.19 -159.98 155.52 o -3 3 -14 629.72 647.22 221.98 o -1 3 -14 1601.37 2007.51 345.69 o 1 3 -14 433.53 294.28 135.31 o 3 3 -14 84.38 297.54 153.59 o -4 4 -14 318.97 295.58 187.79 o -2 4 -14 1294.99 850.91 249.64 o 0 4 -14 1483.12 1199.13 274.62 o 2 4 -14 837.39 870.22 180.78 o 4 4 -14 344.31 271.64 214.85 o -3 5 -14 478.73 294.99 211.13 o -1 5 -14 2131.52 1874.44 336.02 o 1 5 -14 1548.51 1570.24 321.30 o 3 5 -14 29.21 11.03 130.06 o -2 6 -14 775.89 919.31 271.05 o 0 6 -14 1216.84 1197.64 289.63 o 2 6 -14 1211.90 909.49 290.38 o -3 1 -13 63.93 41.19 92.31 o -1 1 -13 724.77 570.69 162.29 o 1 1 -13 1237.40 1143.05 233.65 o 3 1 -13 424.51 539.38 150.38 o 5 1 -13 427.22 584.51 162.36 o -4 2 -13 276.91 275.51 171.73 o -2 2 -13 134.52 183.04 101.71 o 0 2 -13 2661.08 2354.23 267.70 o 2 2 -13 1526.96 1339.05 302.12 o 4 2 -13 477.10 726.34 165.53 o 6 2 -13 806.92 837.56 383.68 o -5 3 -13 33.29 109.13 155.67 o -3 3 -13 150.88 53.82 148.83 o -1 3 -13 925.47 773.01 190.17 o 1 3 -13 919.23 803.95 175.07 o 3 3 -13 1064.06 1200.00 377.13 o 5 3 -13 1027.48 834.86 184.03 o -6 4 -13 23.04 -149.57 162.96 o -4 4 -13 20.84 111.81 167.57 o -2 4 -13 86.04 224.81 163.55 o 0 4 -13 774.83 807.01 155.67 o 2 4 -13 384.51 401.87 215.37 o 4 4 -13 131.23 -65.80 113.36 o 6 4 -13 72.50 137.57 164.06 o -5 5 -13 22.66 -34.05 167.12 o -3 5 -13 312.85 280.86 175.00 o -1 5 -13 240.72 341.08 176.93 o 1 5 -13 23.57 110.58 106.92 o 3 5 -13 494.99 383.57 175.97 o 5 5 -13 290.38 394.98 168.26 o -4 6 -13 640.70 750.10 241.01 o -2 6 -13 387.23 420.92 193.29 o 0 6 -13 757.44 1082.26 259.30 o 2 6 -13 710.05 645.90 273.58 o 4 6 -13 724.17 913.83 196.32 o -5 7 -13 543.02 599.04 240.57 o -3 7 -13 297.59 266.74 205.33 o -1 7 -13 752.25 974.62 263.32 o 1 7 -13 1070.13 818.20 258.86 o 3 7 -13 491.30 268.05 143.65 o 5 7 -13 531.78 531.59 178.73 o -2 8 -13 95.83 2.97 166.08 o 0 8 -13 619.84 934.17 275.81 o 2 8 -13 297.14 320.11 222.13 o 4 8 -13 228.89 635.31 177.72 o -1 9 -13 515.11 740.89 264.06 o 1 9 -13 134.16 154.33 213.95 o -4 0 -12 1901.45 1195.41 252.02 o -2 0 -12 3634.32 2974.25 407.09 o 0 0 -12 5926.62 6458.78 635.92 o 2 0 -12 526.65 437.72 177.53 o 4 0 -12 2441.68 2485.83 369.48 o 6 0 -12 2894.93 3034.17 441.14 o 8 0 -12 501.98 429.25 271.79 o -5 1 -12 360.31 540.31 174.55 o -3 1 -12 3020.65 2772.29 249.47 o -1 1 -12 3885.56 4030.68 372.75 o 1 1 -12 664.87 815.42 149.03 o 3 1 -12 680.35 679.07 146.43 o 5 1 -12 1905.31 1629.77 222.67 o 7 1 -12 1246.26 979.01 218.00 o -6 2 -12 1055.72 904.59 224.96 o -4 2 -12 474.70 314.46 160.28 o -2 2 -12 1123.07 809.78 228.90 o 0 2 -12 1360.69 1939.61 215.65 o 2 2 -12 1338.79 1438.75 191.14 o 4 2 -12 1293.87 1478.00 208.27 o 6 2 -12 911.58 593.60 173.51 o 8 2 -12 518.99 431.77 212.91 o -5 3 -12 1393.26 1452.78 273.72 o -3 3 -12 976.66 679.48 192.25 o -1 3 -12 784.03 962.76 188.46 o 1 3 -12 2358.33 2145.72 223.80 o 3 3 -12 2101.23 2180.20 242.78 o 5 3 -12 94.33 83.08 156.12 o 7 3 -12 647.59 615.47 188.82 o -6 4 -12 1326.66 1737.51 312.68 o -4 4 -12 2290.88 2120.07 336.62 o -2 4 -12 836.34 616.14 186.00 o 0 4 -12 3741.40 3964.54 312.44 o 2 4 -12 2655.73 2280.31 246.01 o 4 4 -12 1346.99 1276.26 222.50 o 6 4 -12 236.77 249.39 144.76 o 8 4 -12 3277.33 3153.26 494.82 o -7 5 -12 280.54 411.55 222.43 o -5 5 -12 1882.41 1648.59 323.68 o -3 5 -12 3199.37 2703.35 372.00 o -1 5 -12 546.64 278.78 150.76 o 1 5 -12 4371.30 4418.41 349.81 o 3 5 -12 2481.80 2736.44 495.04 o 5 5 -12 9.97 88.46 128.21 o 7 5 -12 1669.79 1493.50 241.29 o -6 6 -12 611.05 285.32 203.10 o -4 6 -12 2019.53 1957.56 325.02 o -2 6 -12 624.11 610.94 201.91 o 0 6 -12 1018.62 760.07 221.39 o 2 6 -12 2082.42 1713.63 221.19 o 4 6 -12 1087.49 1220.10 201.72 o 6 6 -12 1057.17 744.22 240.27 o -7 7 -12 716.96 539.27 279.67 o -5 7 -12 402.69 351.93 206.07 o -3 7 -12 1214.93 1526.53 296.18 o -1 7 -12 2707.96 2803.11 387.17 o 1 7 -12 217.46 456.75 192.99 o 3 7 -12 1538.02 1934.20 296.47 o 5 7 -12 943.21 1124.86 388.66 o 7 7 -12 750.43 505.84 186.30 o -6 8 -12 290.77 408.43 246.22 o -4 8 -12 789.51 1071.70 278.93 o -2 8 -12 3719.79 3569.72 481.73 o 0 8 -12 2666.33 2769.66 418.10 o 2 8 -12 252.35 262.72 196.26 o 4 8 -12 1279.51 1243.44 211.18 o 6 8 -12 1469.07 1028.29 211.82 o -5 9 -12 79.02 -184.37 196.41 o -3 9 -12 3047.58 3685.70 460.62 o -1 9 -12 3864.92 3863.07 516.38 o 1 9 -12 889.84 1150.36 282.94 o 3 9 -12 582.33 947.85 277.14 o 5 9 -12 2537.64 2687.92 309.53 o -4 10 -12 706.41 546.26 264.95 o -2 10 -12 2215.25 2239.16 387.47 o 0 10 -12 1773.75 2133.89 375.42 o 2 10 -12 50.19 298.26 215.14 o 4 10 -12 1189.60 1151.25 312.98 o -1 11 -12 999.82 1460.51 331.71 o 1 11 -12 397.91 671.15 264.80 o 3 11 -12 690.61 848.53 290.23 o -5 1 -11 330.63 6.54 112.70 o -3 1 -11 1952.65 1753.72 187.66 o -1 1 -11 951.37 1040.27 234.77 o 1 1 -11 959.86 855.95 248.75 o 3 1 -11 861.82 804.25 466.64 o 5 1 -11 33.73 165.03 110.84 o 7 1 -11 843.34 1051.26 200.03 o 9 1 -11 360.52 187.27 251.65 o -6 2 -11 1194.00 1116.61 235.51 o -4 2 -11 2830.52 2538.46 340.33 o -2 2 -11 2097.41 1823.46 193.39 o 0 2 -11 3822.32 3801.97 308.52 o 2 2 -11 1958.24 1687.62 197.18 o 4 2 -11 447.34 435.03 129.71 o 6 2 -11 1038.05 1246.63 202.10 o 8 2 -11 582.31 688.55 207.19 o -7 3 -11 132.96 239.08 166.97 o -5 3 -11 3624.13 3678.56 444.71 o -3 3 -11 799.25 722.00 182.88 o -1 3 -11 602.81 486.84 113.26 o 1 3 -11 348.73 322.99 101.98 o 3 3 -11 284.47 168.46 101.60 o 5 3 -11 682.04 493.46 137.04 o 7 3 -11 654.17 859.61 185.78 o 9 3 -11 291.66 280.66 185.19 o -8 4 -11 206.94 150.62 181.84 o -6 4 -11 334.81 575.25 199.83 o -4 4 -11 981.59 954.25 225.25 o -2 4 -11 215.52 419.58 148.53 o 0 4 -11 222.46 -14.64 77.68 o 2 4 -11 317.44 305.44 106.81 o 4 4 -11 31.09 -39.81 96.11 o 6 4 -11 293.18 298.20 139.87 o 8 4 -11 29.91 31.24 133.63 o -7 5 -11 299.02 429.99 208.90 o -5 5 -11 98.66 -1.64 131.44 o -3 5 -11 37.16 59.03 111.07 o -1 5 -11 575.81 655.99 178.57 o 1 5 -11 251.30 169.92 91.91 o 3 5 -11 500.36 407.17 132.77 o 5 5 -11 337.52 747.98 370.81 o 7 5 -11 275.32 367.76 150.88 o 9 5 -11 193.68 171.73 247.71 o -8 6 -11 433.62 207.86 205.63 o -6 6 -11 1059.12 562.17 221.54 o -4 6 -11 1385.73 1032.60 255.88 o -2 6 -11 1544.76 1266.03 256.63 o 0 6 -11 2733.03 2551.54 353.86 o 2 6 -11 416.54 419.44 120.39 o 4 6 -11 650.83 555.34 170.91 o 6 6 -11 1098.03 1026.06 188.04 o 8 6 -11 426.52 193.19 156.91 o -7 7 -11 498.94 993.65 278.63 o -5 7 -11 1905.02 1771.70 339.74 o -3 7 -11 1174.68 1078.99 248.60 o -1 7 -11 1854.87 1360.89 274.17 o 1 7 -11 642.43 960.15 156.01 o 3 7 -11 397.95 268.74 121.27 o 5 7 -11 362.19 537.69 151.40 o 7 7 -11 1124.54 1453.49 214.08 o -6 8 -11 271.36 165.04 196.41 o -4 8 -11 566.66 884.51 244.73 o -2 8 -11 790.38 663.27 205.78 o 0 8 -11 454.52 527.53 197.75 o 2 8 -11 43.72 83.84 138.20 o 4 8 -11 71.02 80.77 105.58 o 6 8 -11 713.95 730.76 171.71 o 8 8 -11 454.36 599.05 183.77 o -7 9 -11 7.97 33.60 229.86 o -5 9 -11 13.54 -33.16 176.49 o -3 9 -11 45.26 -12.49 139.32 o -1 9 -11 20.59 65.12 150.32 o 1 9 -11 58.61 67.20 145.56 o 3 9 -11 408.49 336.09 131.38 o 5 9 -11 918.01 649.32 192.47 o 7 9 -11 42.54 127.87 121.68 o -6 10 -11 551.70 462.25 257.22 o -4 10 -11 696.05 650.19 243.10 o -2 10 -11 381.00 666.99 226.44 o 0 10 -11 669.28 806.16 249.64 o 2 10 -11 337.86 692.56 225.11 o 4 10 -11 1411.10 1658.57 230.06 o 6 10 -11 437.48 583.41 206.83 o -5 11 -11 793.15 625.66 274.02 o -3 11 -11 1027.08 1006.58 285.02 o -1 11 -11 172.21 409.03 202.80 o 1 11 -11 281.93 412.74 204.29 o 3 11 -11 1142.97 1955.77 359.96 o 5 11 -11 1667.09 2035.73 259.84 o -2 12 -11 339.33 211.72 221.83 o 0 12 -11 74.28 44.75 198.49 o 2 12 -11 274.76 608.56 242.80 o 4 12 -11 1147.95 1797.57 373.04 o -1 13 -11 264.92 202.95 214.40 o 1 13 -11 236.92 15.61 198.79 o 3 13 -11 163.92 210.39 227.93 o -4 0 -10 2015.70 1871.32 256.78 o -2 0 -10 1115.41 950.08 192.40 o 0 0 -10 8280.95 8386.45 763.93 o 2 0 -10 7200.96 8418.86 779.39 o 4 0 -10 3015.10 2769.96 365.46 o 6 0 -10 1741.42 1843.07 323.68 o 8 0 -10 3976.52 4838.43 588.63 o 10 0 -10 1264.46 1860.91 401.44 o -5 1 -10 4598.03 5347.08 509.98 o -3 1 -10 361.88 641.36 109.55 o -1 1 -10 3132.18 3049.70 417.72 o 1 1 -10 7625.10 7590.56 498.69 o 3 1 -10 1151.11 1005.65 155.18 o 5 1 -10 440.66 495.96 131.12 o 7 1 -10 2841.41 3259.27 559.42 o 9 1 -10 1906.22 2279.66 290.31 o -6 2 -10 242.55 518.90 162.66 o -4 2 -10 3061.75 2892.61 238.19 o -2 2 -10 796.06 682.01 117.54 o 0 2 -10 3136.41 3268.84 509.68 o 2 2 -10 3154.61 3499.68 286.48 o 4 2 -10 1782.94 1635.98 199.13 o 6 2 -10 777.92 949.29 168.21 o 8 2 -10 1202.94 1136.12 207.74 o 10 2 -10 716.08 954.09 223.02 o -7 3 -10 128.76 113.89 129.65 o -5 3 -10 1600.65 1169.09 244.29 o -3 3 -10 6267.70 5851.82 513.03 o -1 3 -10 1111.60 982.38 138.54 o 1 3 -10 1367.66 1285.09 246.66 o 3 3 -10 3503.58 3583.17 297.68 o 5 3 -10 4407.27 3544.04 310.82 o 7 3 -10 969.05 829.63 172.27 o 9 3 -10 556.08 586.59 183.99 o -8 4 -10 713.67 657.03 223.32 o -6 4 -10 584.32 514.74 184.22 o -4 4 -10 4363.48 3924.93 465.97 o -2 4 -10 5188.57 4860.27 331.02 o 0 4 -10 458.85 290.55 135.90 o 2 4 -10 707.30 877.60 142.55 o 4 4 -10 5903.35 6303.51 455.86 o 6 4 -10 4841.77 5226.14 410.16 o 8 4 -10 387.42 388.08 146.91 o 10 4 -10 1280.98 1480.43 356.54 o -9 5 -10 1436.17 1481.92 317.59 o -7 5 -10 478.45 423.00 187.93 o -5 5 -10 2040.00 2177.61 329.63 o -3 5 -10 4353.65 4444.42 487.53 o -1 5 -10 6052.91 5952.58 655.24 o 1 5 -10 327.77 246.87 117.53 o 3 5 -10 3803.34 4081.02 332.94 o 5 5 -10 6367.72 5947.17 760.36 o 7 5 -10 1075.58 1020.50 142.92 o 9 5 -10 217.61 164.43 139.25 o -8 6 -10 720.41 782.96 248.60 o -6 6 -10 2068.53 1818.54 323.83 o -4 6 -10 2212.89 2808.76 361.75 o -2 6 -10 3510.14 3418.66 421.52 o 0 6 -10 1835.78 2403.75 320.71 o 2 6 -10 2142.63 1735.41 191.71 o 4 6 -10 2434.87 2689.59 304.73 o 6 6 -10 2952.96 2859.95 285.25 o 8 6 -10 514.61 514.84 124.24 o -9 7 -10 647.92 1043.75 311.04 o -7 7 -10 2144.71 1569.49 329.03 o -5 7 -10 2482.17 2576.82 381.82 o -3 7 -10 581.18 576.89 196.86 o -1 7 -10 2474.83 2090.63 318.33 o 1 7 -10 1208.62 811.71 257.96 o 3 7 -10 556.50 475.10 264.73 o 5 7 -10 1353.72 1097.29 182.44 o 7 7 -10 1854.76 2149.86 321.48 o 9 7 -10 532.12 516.21 277.96 o -8 8 -10 2013.55 2522.85 432.82 o -6 8 -10 3895.84 4517.13 570.94 o -4 8 -10 597.29 820.88 231.65 o -2 8 -10 966.44 1101.29 240.12 o 0 8 -10 3044.00 2718.66 368.73 o 2 8 -10 998.10 932.50 156.15 o 4 8 -10 353.23 407.01 126.32 o 6 8 -10 312.47 249.37 255.96 o 8 8 -10 1891.88 1990.01 211.24 o -7 9 -10 2358.10 2570.13 438.17 o -5 9 -10 3328.42 3585.19 475.34 o -3 9 -10 21.10 163.85 152.10 o -1 9 -10 2307.18 2240.65 346.28 o 1 9 -10 4602.49 4987.71 529.31 o 3 9 -10 1054.03 1204.90 179.19 o 5 9 -10 77.81 -0.43 105.94 o 7 9 -10 1754.21 1744.83 249.98 o -6 10 -10 1169.76 1055.05 294.39 o -4 10 -10 1075.82 1690.22 317.44 o -2 10 -10 397.98 49.81 147.79 o 0 10 -10 3044.22 2312.16 377.36 o 2 10 -10 2341.31 2564.03 385.53 o 4 10 -10 128.71 271.22 157.01 o 6 10 -10 988.16 1094.12 160.86 o 8 10 -10 896.05 1081.82 321.45 o -5 11 -10 605.77 457.20 233.43 o -3 11 -10 356.91 525.00 217.97 o -1 11 -10 1049.31 604.40 218.41 o 1 11 -10 1168.38 1018.77 270.31 o 5 11 -10 330.38 318.32 143.54 o 7 11 -10 345.93 486.57 172.90 o -4 12 -10 1002.75 1524.29 341.23 o -2 12 -10 1243.71 1121.96 284.28 o 0 12 -10 333.25 165.93 164.00 o 2 12 -10 1526.73 1580.20 311.04 o 4 12 -10 2577.77 2270.53 407.24 o 6 12 -10 177.02 351.35 158.47 o -3 13 -10 2675.84 3413.46 472.51 o -1 13 -10 752.39 712.19 250.38 o 1 13 -10 439.11 667.44 239.38 o 3 13 -10 2699.29 3326.48 470.58 o -2 14 -10 1599.59 2097.02 384.49 o 0 14 -10 451.64 555.48 239.83 o 2 14 -10 467.88 549.68 254.69 o -1 15 -10 828.70 902.95 290.97 o 1 15 -10 297.60 192.69 231.20 o -5 1 -9 63.19 122.20 70.23 o -3 1 -9 1067.90 870.33 114.22 o -1 1 -9 295.63 232.57 80.10 o 1 1 -9 1194.30 1160.93 147.19 o 3 1 -9 2037.33 2129.08 399.21 o 5 1 -9 873.44 1000.29 156.83 o 7 1 -9 1700.63 1860.92 230.25 o 9 1 -9 39.25 269.06 149.13 o 11 1 -9 75.80 78.32 167.43 o -6 2 -9 1826.78 1915.93 278.19 o -4 2 -9 1321.15 1149.40 139.75 o -2 2 -9 1317.43 1292.37 141.88 o 0 2 -9 385.31 379.80 92.58 o 2 2 -9 2108.74 2411.22 211.20 o 4 2 -9 3962.26 3597.74 296.42 o 6 2 -9 1143.80 1213.69 179.14 o 8 2 -9 1976.90 1548.63 373.71 o 10 2 -9 141.38 3.10 137.42 o -7 3 -9 1456.45 1730.96 276.25 o -5 3 -9 740.31 545.07 170.24 o -3 3 -9 2209.62 2453.29 203.40 o -1 3 -9 1573.51 1674.03 188.60 o 1 3 -9 653.67 660.80 113.36 o 3 3 -9 1599.32 1534.41 178.81 o 5 3 -9 867.51 787.13 153.29 o 7 3 -9 2546.41 2246.58 246.94 o 9 3 -9 728.82 946.32 192.71 o 11 3 -9 333.04 206.07 259.90 o -8 4 -9 434.18 568.71 191.35 o -6 4 -9 147.11 162.81 126.38 o -4 4 -9 328.23 414.97 146.16 o -2 4 -9 324.40 328.09 154.18 o 0 4 -9 934.93 867.76 158.50 o 2 4 -9 80.18 76.01 76.59 o 4 4 -9 516.86 352.69 143.78 o 6 4 -9 317.29 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