# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' a C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.29 _exptl_crystal_F_000 876.00 _reflns_d_resolution_high 0.8409 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 13.3530 _cell_length_b 15.9860 _cell_length_c 10.0230 _cell_angle_alpha 90.000 _cell_angle_beta 104.696 _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 8 0 0 6218.28 10279.30 703.82 o 10 0 0 6596.83 9166.31 684.38 o 12 0 0 7715.22 9693.84 735.08 o 14 0 0 279.73 608.45 463.56 o 1 1 0 47510.38 47638.91 1312.20 o 3 1 0 16955.90 20122.50 1135.59 o 5 1 0 7058.12 10286.00 659.42 o 7 1 0 7024.85 12103.08 755.05 o 9 1 0 3289.41 5643.47 342.89 o 11 1 0 1970.49 3014.14 298.83 o 13 1 0 1972.81 2238.98 318.63 o 15 1 0 290.82 324.31 288.04 o 0 2 0 60658.77 57079.27 1963.94 o 2 2 0 1130.08 1051.85 101.70 o 4 2 0 643.92 583.43 113.86 o 6 2 0 2707.23 3700.49 303.83 o 8 2 0 973.66 1374.93 339.82 o 10 2 0 1916.19 3084.95 412.46 o 12 2 0 3944.19 4961.15 1018.45 o 14 2 0 22.14 352.66 430.51 o 1 3 0 2477.82 2458.79 157.32 o 3 3 0 25.93 0.42 86.29 o 5 3 0 3680.86 4309.81 362.57 o 7 3 0 3547.12 4839.33 1492.75 o 9 3 0 412.11 346.10 263.51 o 11 3 0 3850.11 5508.53 2143.24 o 13 3 0 584.64 836.72 268.98 o 15 3 0 1070.04 990.88 297.62 o 0 4 0 9904.96 8541.43 1121.67 o 2 4 0 9279.31 7932.82 294.50 o 4 4 0 8639.52 7508.77 353.08 o 6 4 0 10272.54 12248.10 1456.89 o 8 4 0 5362.69 7103.63 2235.85 o 10 4 0 2900.35 4105.43 1558.70 o 12 4 0 3499.64 4696.39 1838.10 o 14 4 0 1009.88 1099.67 284.09 o 1 5 0 2093.68 1745.74 142.98 o 3 5 0 10348.76 8722.04 293.94 o 5 5 0 32029.61 29958.80 2305.77 o 7 5 0 10627.15 11858.34 1538.42 o 9 5 0 1660.11 1944.42 685.49 o 11 5 0 4783.38 5716.27 2088.66 o 13 5 0 867.54 1162.80 363.54 o 0 6 0 88.41 83.91 141.55 o 2 6 0 539.89 418.67 87.29 o 4 6 0 19162.81 16656.30 735.35 o 6 6 0 6546.61 5866.07 514.23 o 8 6 0 4075.42 4187.06 463.43 o 10 6 0 818.82 1035.23 296.44 o 12 6 0 1783.17 1983.26 896.65 o 14 6 0 1103.64 922.28 443.66 o 1 7 0 215.22 286.57 98.72 o 3 7 0 2054.67 1624.27 91.67 o 5 7 0 5115.65 4118.31 184.22 o 7 7 0 1940.49 2054.05 153.41 o 9 7 0 1300.80 1473.08 165.27 o 11 7 0 999.32 1287.86 331.10 o 13 7 0 655.53 685.35 372.01 o 0 8 0 1831.22 1632.31 385.08 o 2 8 0 94.35 85.73 85.22 o 4 8 0 11797.23 10323.27 636.41 o 6 8 0 2705.25 2169.06 107.77 o 8 8 0 2446.37 2296.29 213.48 o 10 8 0 321.61 146.03 318.41 o 12 8 0 587.11 782.29 362.49 o 1 9 0 3912.06 4116.16 561.65 o 3 9 0 5045.28 4460.76 429.50 o 5 9 0 5306.79 3956.75 222.72 o 7 9 0 2169.39 1845.27 192.09 o 9 9 0 1136.79 1156.98 165.62 o 11 9 0 627.35 561.71 326.72 o 13 9 0 256.01 545.53 386.10 o 0 10 0 4611.47 5109.57 1172.44 o 2 10 0 4197.04 4061.83 484.45 o 4 10 0 3705.18 3379.45 278.33 o 6 10 0 739.40 526.00 93.57 o 8 10 0 1177.46 927.76 129.63 o 10 10 0 499.29 584.79 186.45 o 12 10 0 222.98 71.70 364.85 o 1 11 0 7016.09 7214.30 1028.08 o 3 11 0 583.84 480.85 111.94 o 5 11 0 467.06 473.17 101.94 o 7 11 0 556.25 455.57 119.05 o 9 11 0 546.72 420.28 152.20 o 11 11 0 1468.84 1024.38 198.79 o 0 12 0 3408.50 3684.70 1003.91 o 2 12 0 3790.02 4011.96 510.82 o 4 12 0 612.04 599.74 110.61 o 6 12 0 684.67 548.45 104.14 o 8 12 0 1184.17 939.98 128.01 o 10 12 0 647.15 695.93 178.32 o 1 13 0 5096.84 5427.08 696.93 o 3 13 0 550.46 610.10 122.75 o 5 13 0 795.70 780.05 110.85 o 7 13 0 659.42 482.65 114.05 o 9 13 0 387.15 147.44 138.08 o 11 13 0 1565.98 1599.70 214.86 o 0 14 0 2938.05 2974.78 631.77 o 2 14 0 391.59 418.45 138.96 o 4 14 0 83.94 -3.04 125.82 o 6 14 0 98.43 221.07 125.45 o 8 14 0 399.38 277.38 136.08 o 10 14 0 573.88 515.02 227.58 o 1 15 0 161.71 415.62 141.99 o 3 15 0 78.26 -84.18 131.17 o 5 15 0 10.38 81.75 142.47 o 7 15 0 125.79 294.81 150.12 o 9 15 0 173.47 276.94 150.61 o 0 16 0 453.35 786.81 385.14 o 2 16 0 182.44 384.18 143.75 o 4 16 0 212.26 301.17 163.79 o 6 16 0 362.25 309.73 149.30 o 8 16 0 36.68 150.11 166.37 o 1 17 0 215.44 513.10 158.41 o 3 17 0 412.42 480.16 177.31 o 5 17 0 619.50 667.45 163.09 o 0 18 0 419.80 173.55 330.96 o 2 18 0 172.84 362.84 162.01 o 4 18 0 367.65 464.22 171.33 o -15 1 1 0.33 544.82 258.16 o -13 1 1 52.38 -110.77 248.48 o -11 1 1 2.46 35.11 233.71 o -9 1 1 196.48 443.73 311.06 o -7 1 1 6.27 35.73 264.56 o -1 1 1 0.19 69.97 158.76 o 1 1 1 5894.88 5286.08 298.25 o 3 1 1 32.00 57.97 127.20 o 5 1 1 33.96 108.50 245.38 o 7 1 1 452.85 653.85 249.10 o 9 1 1 89.20 157.70 288.80 o 11 1 1 320.61 655.03 325.99 o 13 1 1 481.74 572.19 339.00 o -14 2 1 1333.02 1110.37 263.33 o -12 2 1 22.85 -339.33 303.31 o -10 2 1 70.21 184.56 329.71 o -8 2 1 111.59 212.67 268.76 o -6 2 1 4522.70 7261.88 488.92 o -4 2 1 1453.26 2022.75 279.99 o -2 2 1 661.42 565.57 96.57 o 0 2 1 4716.03 4933.53 168.89 o 2 2 1 270.37 343.61 96.96 o 4 2 1 2077.85 2364.38 208.69 o 6 2 1 3123.84 4590.97 325.51 o 8 2 1 710.84 1557.91 359.92 o 10 2 1 50.25 197.84 284.24 o 12 2 1 105.30 102.51 290.22 o 14 2 1 523.97 463.15 299.56 o -15 3 1 14.65 -48.76 263.59 o -13 3 1 85.05 300.99 472.69 o -11 3 1 145.47 455.69 298.51 o -9 3 1 520.58 553.01 240.48 o -7 3 1 248.27 432.93 191.61 o -5 3 1 5261.61 5741.13 1123.90 o -3 3 1 28472.94 28247.19 567.35 o -1 3 1 10896.27 11947.46 275.62 o 1 3 1 546.85 566.56 101.21 o 3 3 1 3132.65 3115.95 215.84 o 5 3 1 1151.42 1101.62 126.84 o 7 3 1 1238.51 1549.19 498.96 o 9 3 1 251.97 547.77 302.22 o 11 3 1 2912.54 3598.34 664.94 o 13 3 1 530.43 565.67 275.52 o -14 4 1 265.28 -10.35 354.28 o -12 4 1 10.42 -108.10 337.28 o -10 4 1 1078.11 998.07 605.17 o -8 4 1 50.41 -104.31 206.45 o -6 4 1 2643.25 3379.10 359.04 o -4 4 1 377.48 408.78 86.05 o -2 4 1 336.84 297.98 86.88 o 0 4 1 2316.39 2096.94 166.03 o 2 4 1 1279.12 1109.37 96.79 o 4 4 1 42.61 96.22 101.38 o 6 4 1 179.70 141.10 139.74 o 8 4 1 443.30 582.70 278.09 o 10 4 1 200.79 249.30 327.58 o 12 4 1 31.84 359.55 279.82 o 14 4 1 116.19 330.32 303.97 o -15 5 1 142.93 66.82 391.87 o -13 5 1 163.58 -303.99 362.33 o -11 5 1 38.90 174.82 328.00 o -9 5 1 1165.48 1239.42 307.18 o -7 5 1 55.51 53.94 117.30 o -5 5 1 3953.49 3920.46 125.01 o -3 5 1 356.25 324.78 82.94 o -1 5 1 147.05 146.75 91.48 o 1 5 1 4860.33 5101.69 405.10 o 3 5 1 1897.45 1849.92 95.16 o 5 5 1 7.08 165.81 108.51 o 7 5 1 1502.31 1754.72 224.94 o 9 5 1 1.72 22.17 307.97 o 11 5 1 491.61 350.87 355.09 o 13 5 1 43.95 392.32 283.85 o -14 6 1 201.08 420.76 378.56 o -12 6 1 4.14 17.46 334.89 o -10 6 1 1286.03 1483.97 675.31 o -8 6 1 504.11 315.49 193.87 o -6 6 1 2657.52 2727.37 139.92 o -4 6 1 122.78 95.63 77.15 o -2 6 1 223.49 246.92 89.43 o 0 6 1 204.12 328.20 95.16 o 2 6 1 6114.32 5457.00 402.65 o 4 6 1 1240.35 1138.48 100.90 o 6 6 1 1647.90 1839.05 208.01 o 8 6 1 699.69 663.22 175.10 o 10 6 1 157.05 347.00 317.56 o 12 6 1 698.22 658.41 366.01 o 14 6 1 148.85 392.53 284.72 o -13 7 1 563.28 674.64 365.41 o -11 7 1 79.49 266.21 292.32 o -9 7 1 382.29 379.27 221.79 o -7 7 1 228.44 217.45 112.59 o -5 7 1 1700.03 1486.96 87.99 o -3 7 1 128.26 144.49 85.24 o -1 7 1 1418.87 1502.72 182.15 o 1 7 1 276.60 136.69 98.38 o 3 7 1 8101.43 7775.93 498.49 o 5 7 1 1783.10 1696.23 190.28 o 7 7 1 1920.48 1938.53 144.40 o 9 7 1 1898.91 2245.69 245.43 o 11 7 1 872.36 1132.89 400.31 o 13 7 1 162.62 314.04 378.57 o -14 8 1 313.26 1046.16 367.04 o -12 8 1 421.13 518.94 325.50 o -10 8 1 530.65 551.07 251.02 o -8 8 1 415.49 485.70 131.88 o -6 8 1 236.96 249.05 90.58 o -4 8 1 297.18 417.77 81.44 o -2 8 1 2053.83 1554.58 192.92 o 0 8 1 5096.74 4806.74 734.60 o 2 8 1 5553.61 4754.25 446.54 o 4 8 1 885.14 783.79 95.43 o 6 8 1 992.68 935.63 113.24 o 8 8 1 1052.65 1213.07 186.80 o 10 8 1 3606.41 3728.75 305.53 o 12 8 1 671.81 844.82 385.40 o -13 9 1 1105.06 1041.24 417.92 o -11 9 1 158.50 145.89 294.29 o -9 9 1 484.97 515.13 138.08 o -7 9 1 884.25 816.18 97.31 o -5 9 1 10.70 57.62 80.39 o -3 9 1 779.95 752.77 99.25 o -1 9 1 647.53 761.03 103.18 o 1 9 1 1163.08 1213.09 111.28 o 3 9 1 665.26 781.76 99.07 o 5 9 1 592.44 512.33 96.74 o 7 9 1 380.38 335.89 126.06 o 9 9 1 2133.28 1924.65 185.24 o 11 9 1 925.32 783.90 360.74 o 13 9 1 124.82 759.98 432.53 o -12 10 1 1304.65 1194.56 329.95 o -10 10 1 105.51 221.03 167.88 o -8 10 1 595.20 550.46 124.40 o -6 10 1 1008.39 817.69 114.39 o -4 10 1 5.67 -33.17 96.87 o -2 10 1 1987.29 2119.38 227.44 o 0 10 1 1013.92 1151.32 152.61 o 2 10 1 193.79 172.58 106.61 o 4 10 1 546.08 498.50 103.08 o 6 10 1 153.06 196.50 107.08 o 8 10 1 5.30 86.61 151.94 o 10 10 1 2958.39 2599.81 217.43 o 12 10 1 62.15 365.11 394.80 o -11 11 1 230.12 616.57 282.73 o -9 11 1 444.57 461.60 138.46 o -7 11 1 820.36 714.38 105.37 o -5 11 1 109.15 126.75 100.71 o -3 11 1 2160.48 2059.01 292.49 o -1 11 1 4422.13 4850.52 653.28 o 1 11 1 1292.30 1371.88 162.05 o 3 11 1 214.96 209.93 109.43 o 5 11 1 137.14 192.31 104.82 o 7 11 1 19.14 -78.07 125.16 o 9 11 1 1004.55 974.90 172.27 o 11 11 1 1022.13 940.45 233.60 o -12 12 1 355.67 618.87 334.81 o -10 12 1 187.00 234.25 162.70 o -8 12 1 836.48 688.42 110.02 o -6 12 1 842.89 627.40 107.29 o -4 12 1 510.05 551.67 116.41 o -2 12 1 7818.53 7968.66 1082.23 o 0 12 1 2896.04 3204.20 488.50 o 2 12 1 919.40 917.46 149.59 o 4 12 1 749.00 803.38 123.61 o 6 12 1 544.12 336.37 117.19 o 8 12 1 388.86 324.15 143.54 o 10 12 1 1544.04 1412.63 205.73 o -11 13 1 96.45 269.58 174.20 o -9 13 1 417.06 335.02 132.85 o -7 13 1 1220.35 680.51 116.45 o -5 13 1 1854.46 1627.70 176.54 o -3 13 1 1139.34 1214.81 135.64 o -1 13 1 7361.92 8034.04 1230.20 o 1 13 1 399.39 434.87 132.76 o 3 13 1 1533.98 1478.22 298.23 o 5 13 1 1801.31 1480.16 133.89 o 7 13 1 589.91 455.09 139.09 o 9 13 1 436.52 478.56 174.74 o -10 14 1 259.11 120.52 158.13 o -8 14 1 778.74 614.46 128.39 o -6 14 1 916.72 612.16 120.22 o -4 14 1 1140.57 1090.05 131.50 o -2 14 1 4536.07 4681.10 609.85 o 0 14 1 438.37 472.94 143.54 o 2 14 1 1051.99 1337.26 259.40 o 4 14 1 1426.70 1324.53 242.17 o 6 14 1 878.18 771.45 144.34 o 8 14 1 437.61 460.82 155.29 o -9 15 1 500.56 249.97 137.41 o -7 15 1 768.95 539.55 130.57 o -5 15 1 785.70 659.26 144.15 o -3 15 1 368.17 339.23 146.89 o -1 15 1 2928.92 2912.74 368.28 o 1 15 1 89.49 201.43 140.36 o 3 15 1 588.14 398.50 143.48 o 5 15 1 1087.46 840.29 148.87 o 7 15 1 222.79 211.83 158.05 o 9 15 1 107.81 225.21 190.98 o -8 16 1 879.21 796.59 142.88 o -6 16 1 623.15 683.60 145.70 o -4 16 1 385.59 236.80 150.32 o -2 16 1 1038.64 1015.68 248.75 o 0 16 1 19.50 274.30 153.27 o 2 16 1 347.69 481.68 149.09 o 4 16 1 868.80 894.16 160.43 o 6 16 1 877.95 780.51 154.57 o -7 17 1 973.76 860.91 157.37 o -5 17 1 444.07 617.03 161.14 o -3 17 1 412.73 463.85 158.13 o -1 17 1 104.30 12.54 154.49 o 1 17 1 245.21 261.74 156.76 o 3 17 1 832.76 1003.66 174.52 o 5 17 1 1635.98 1651.90 341.01 o -4 18 1 274.95 397.18 166.47 o -2 18 1 365.29 233.80 165.57 o 0 18 1 162.45 272.94 157.25 o 2 18 1 898.94 968.16 209.71 o 4 18 1 1285.23 1322.81 206.87 o -14 0 2 1346.70 1343.27 347.31 o -12 0 2 2115.33 2255.68 367.80 o 0 0 2 14867.52 13940.00 829.66 o 2 0 2 11674.92 12781.79 2651.07 o 4 0 2 14797.50 20792.43 788.15 o 6 0 2 2266.75 3145.50 395.91 o 8 0 2 5063.18 8223.02 609.37 o 10 0 2 9214.99 11675.90 874.06 o 12 0 2 2569.62 3014.67 532.26 o 14 0 2 1812.85 1727.49 565.63 o -15 1 2 3514.83 2847.81 433.79 o -13 1 2 1421.52 1230.50 238.63 o -11 1 2 1778.88 2434.59 320.38 o -9 1 2 4027.02 6384.01 500.34 o -1 1 2 43.43 95.38 291.93 o 1 1 2 3216.16 2830.59 263.05 o 3 1 2 5502.64 5772.47 570.48 o 5 1 2 1027.78 1017.20 226.94 o 7 1 2 8354.57 13341.72 1114.31 o 9 1 2 7327.15 11691.84 576.87 o 11 1 2 875.95 1169.41 349.38 o 13 1 2 2085.77 1894.66 388.60 o -14 2 2 1631.59 1060.94 228.55 o -12 2 2 1403.26 900.80 281.92 o -10 2 2 2042.71 2792.54 348.62 o -8 2 2 5642.49 7985.66 543.82 o -6 2 2 4302.84 4009.35 1352.99 o -4 2 2 16496.37 16196.91 5205.99 o -2 2 2 911.48 1051.96 167.32 o 0 2 2 437.48 515.41 166.90 o 2 2 2 2818.75 2593.41 154.16 o 4 2 2 8744.15 10703.03 1247.18 o 6 2 2 111.55 26.45 205.76 o 8 2 2 2459.07 4299.71 344.46 o 10 2 2 1575.61 2050.07 408.33 o 12 2 2 1584.18 1571.34 353.76 o 14 2 2 378.74 439.35 301.66 o -15 3 2 1968.39 1632.04 253.61 o -13 3 2 2134.23 1763.54 605.36 o -11 3 2 2173.39 2355.29 552.36 o -9 3 2 4483.59 5002.44 1590.16 o -7 3 2 3226.71 3284.37 856.00 o -5 3 2 651.17 742.64 159.57 o -3 3 2 35638.80 35339.93 2006.37 o -1 3 2 6740.45 7293.57 254.72 o 1 3 2 3742.87 4307.94 312.23 o 3 3 2 2093.60 2240.84 280.57 o 5 3 2 2248.85 2841.88 307.03 o 7 3 2 2054.00 2976.62 975.20 o 9 3 2 6511.71 9110.08 1869.57 o 11 3 2 18.44 125.39 285.35 o 13 3 2 975.75 873.83 284.51 o -14 4 2 1372.24 1537.41 396.77 o -12 4 2 921.45 735.99 297.22 o -10 4 2 4137.91 4237.46 1258.21 o -8 4 2 8944.19 9752.95 3449.07 o -6 4 2 190.67 105.97 154.57 o -4 4 2 16700.76 16729.66 397.51 o -2 4 2 2869.06 2828.90 126.31 o 0 4 2 34440.12 37096.04 1206.31 o 2 4 2 17599.96 15077.43 524.70 o 4 4 2 12282.38 12705.45 1516.48 o 6 4 2 3887.66 4746.76 447.45 o 8 4 2 9751.44 11511.71 3115.42 o 10 4 2 443.06 694.06 261.03 o 12 4 2 2802.43 2711.45 607.69 o 14 4 2 297.61 553.45 268.41 o -15 5 2 622.31 314.91 358.46 o -13 5 2 335.92 366.09 419.03 o -11 5 2 1247.73 1215.80 288.30 o -9 5 2 2881.69 3264.53 940.52 o -7 5 2 6774.17 6441.79 1236.08 o -5 5 2 1219.04 1175.22 87.34 o -3 5 2 2737.89 2775.22 116.17 o -1 5 2 3843.43 3902.43 142.46 o 1 5 2 21495.35 20798.26 1578.72 o 3 5 2 20361.71 17677.43 926.64 o 5 5 2 14842.26 14238.25 1748.04 o 7 5 2 5170.08 5705.97 428.07 o 9 5 2 5531.63 6378.51 1436.86 o 11 5 2 603.64 651.62 273.56 o 13 5 2 1765.68 1555.90 318.86 o -14 6 2 242.98 335.73 360.07 o -12 6 2 62.01 -146.31 300.49 o -10 6 2 1430.90 1834.86 761.94 o -8 6 2 2797.80 2923.92 621.06 o -6 6 2 391.16 264.91 92.14 o -4 6 2 462.09 466.65 87.67 o -2 6 2 22.88 41.56 94.12 o 0 6 2 4442.39 4898.12 407.85 o 2 6 2 18756.55 16151.32 1085.83 o 4 6 2 7076.10 6021.22 477.55 o 6 6 2 4068.29 4346.87 467.91 o 8 6 2 5364.78 5611.32 305.24 o 10 6 2 305.35 130.95 361.34 o 12 6 2 1697.98 1311.18 300.77 o -13 7 2 9.36 159.37 341.35 o -11 7 2 1556.89 1681.63 441.04 o -9 7 2 1547.17 1709.26 415.62 o -7 7 2 2963.22 2792.66 177.56 o -5 7 2 232.20 174.85 83.58 o -3 7 2 127.16 110.14 92.04 o -1 7 2 304.44 260.47 102.28 o 1 7 2 17008.33 17875.92 1784.68 o 3 7 2 3045.71 2642.58 158.56 o 5 7 2 2331.55 2163.91 223.55 o 7 7 2 2798.63 3075.05 236.97 o 9 7 2 530.00 698.71 192.54 o 11 7 2 1004.53 615.29 366.38 o 13 7 2 1179.06 999.13 306.48 o -14 8 2 508.73 618.66 356.76 o -12 8 2 811.13 647.57 306.31 o -10 8 2 2391.32 2417.48 541.00 o -8 8 2 4063.50 3691.98 161.91 o -6 8 2 5547.20 4940.10 139.15 o -4 8 2 2329.02 2090.81 105.14 o -2 8 2 4093.19 4172.88 358.34 o 0 8 2 2005.71 2079.08 220.64 o 2 8 2 9180.10 8646.18 661.57 o 4 8 2 3128.67 2652.38 189.56 o 6 8 2 2706.42 2631.62 244.77 o 8 8 2 2238.13 2513.89 185.85 o 10 8 2 171.75 327.86 208.27 o 12 8 2 341.28 464.35 390.79 o -13 9 2 205.59 550.80 330.68 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