# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sad in Cm New: C2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1243.04 _exptl_crystal_F_000 1872.00 _reflns_d_resolution_high 0.7590 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 16.9151 _cell_length_b 5.6813 _cell_length_c 11.0623 _cell_angle_alpha 90.000 _cell_angle_beta 104.046 _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 12721.13 17661.02 510.48 o 4 0 0 1829.37 3543.77 403.43 o 6 0 0 42779.23 35533.87 610.48 o 8 0 0 87405.28 91394.61 1029.82 o 10 0 0 49235.77 51098.62 837.79 o 12 0 0 1874.86 3448.24 311.50 o 14 0 0 117525.36 127103.77 1429.51 o 16 0 0 7860.80 8707.49 632.02 o 18 0 0 374.42 1931.11 309.51 o 20 0 0 11691.42 14842.13 947.77 o 1 1 0 1654.34 442.52 40.74 o 3 1 0 92217.66 88462.53 483.00 o 5 1 0 5203.13 5213.54 247.78 o 7 1 0 40612.27 36431.39 577.54 o 9 1 0 2819.74 2464.69 228.64 o 11 1 0 163.49 813.85 165.08 o 13 1 0 79283.28 79094.41 2255.40 o 15 1 0 115675.88 119009.57 1220.39 o 17 1 0 26208.21 25943.51 632.78 o 19 1 0 51302.11 54275.27 796.19 o 21 1 0 8043.29 11910.67 496.63 o 0 2 0 1545155.75 1437821.50 8444.86 o 2 2 0 2724.26 4204.97 122.91 o 4 2 0 2143.14 1521.69 155.02 o 6 2 0 16575.16 12898.43 290.30 o 8 2 0 46888.94 48225.49 897.76 o 10 2 0 58841.22 61361.18 958.43 o 12 2 0 7006.97 7426.94 405.35 o 14 2 0 131614.56 132824.72 4151.41 o 16 2 0 7750.58 7807.64 427.67 o 18 2 0 349.09 1651.92 274.55 o 20 2 0 11036.54 13089.97 528.09 o 1 3 0 3168.23 1560.18 106.03 o 3 3 0 62195.23 61205.49 913.79 o 5 3 0 2865.19 2604.05 156.48 o 7 3 0 36067.03 30379.57 453.66 o 9 3 0 1775.29 1849.48 207.50 o 11 3 0 197.16 1361.58 239.63 o 13 3 0 55359.01 51192.45 1640.63 o 15 3 0 86156.51 83670.98 3239.89 o 17 3 0 17888.22 17328.79 621.79 o 19 3 0 37591.42 37861.98 1080.66 o 0 4 0 937914.44 940680.06 6928.62 o 2 4 0 6158.44 8325.47 219.26 o 4 4 0 1745.44 1332.66 127.48 o 6 4 0 10630.70 8933.26 271.21 o 8 4 0 37214.84 35545.11 705.86 o 10 4 0 26236.09 27666.04 574.24 o 12 4 0 893.21 1608.51 226.03 o 14 4 0 59280.65 56857.91 1242.95 o 16 4 0 3456.94 3595.26 446.73 o 18 4 0 569.09 1280.36 389.29 o 1 5 0 793.59 786.04 124.73 o 3 5 0 23848.41 23357.63 398.93 o 5 5 0 1767.82 1732.51 156.33 o 7 5 0 13810.01 12283.58 476.40 o 9 5 0 234.72 463.03 177.92 o 11 5 0 115.43 461.36 223.22 o 13 5 0 29228.52 28762.09 760.44 o 15 5 0 44265.64 40488.46 1153.87 o 0 6 0 316303.94 322066.94 5291.94 o 2 6 0 1230.90 1576.70 155.37 o 4 6 0 1621.28 1841.02 181.55 o 6 6 0 2180.79 2849.03 257.47 o 8 6 0 18153.10 16860.78 523.29 o 10 6 0 14457.84 15472.30 684.43 o 12 6 0 1436.13 1975.04 375.71 o 1 7 0 991.77 1899.63 254.39 o 3 7 0 8951.62 10720.10 673.36 o 5 7 0 193.64 256.76 288.67 o 7 7 0 9805.25 10864.33 615.82 o -20 0 1 62330.20 66609.19 1743.03 o -18 0 1 28339.84 27161.04 760.02 o -16 0 1 20930.37 22625.17 670.56 o -14 0 1 287.45 2466.65 324.94 o -12 0 1 79497.60 76403.36 2533.35 o -10 0 1 24575.42 24817.96 1375.31 o -8 0 1 159148.64 169329.41 1420.40 o -6 0 1 105338.56 133134.72 2660.46 o -4 0 1 138475.52 133489.64 1642.71 o -2 0 1 59393.59 62962.30 1261.97 o 0 0 1 38.88 -2.38 12.82 o 2 0 1 871.99 3315.52 284.39 o 4 0 1 9559.37 6702.12 671.37 o 6 0 1 24658.16 25602.24 1097.32 o 8 0 1 77859.90 76025.97 1665.39 o 10 0 1 94576.28 101258.54 1919.72 o 12 0 1 48651.12 46057.32 853.86 o 14 0 1 86939.03 88693.73 1210.63 o 16 0 1 9057.71 8642.51 471.87 o 18 0 1 6224.65 5538.71 655.88 o 20 0 1 19668.68 22413.59 1106.38 o -21 1 1 13730.00 13002.20 513.42 o -19 1 1 5037.81 4538.41 335.21 o -17 1 1 465.45 3339.03 306.44 o -15 1 1 17113.60 17549.80 393.97 o -13 1 1 42111.18 46056.20 577.62 o -11 1 1 67516.77 64464.05 783.32 o -9 1 1 4098.26 11626.51 510.11 o -7 1 1 2173.98 1879.62 135.27 o -5 1 1 1499322.38 1454562.63 37569.26 o -3 1 1 22099.02 20920.30 481.03 o -1 1 1 4151.67 2776.97 67.19 o 1 1 1 565.16 1618.74 73.82 o 3 1 1 24703.16 29362.64 480.57 o 5 1 1 94629.60 89298.27 3056.74 o 7 1 1 4278.71 4565.68 212.41 o 9 1 1 633755.94 667528.38 15312.04 o 11 1 1 132.50 707.02 188.87 o 13 1 1 3486.43 4133.96 252.19 o 15 1 1 23841.92 23740.36 607.38 o 17 1 1 14108.55 16826.60 537.03 o 19 1 1 17318.25 14854.62 529.70 o 21 1 1 3995.71 7563.75 494.93 o -20 2 1 63666.45 67169.52 1327.09 o -18 2 1 32421.46 30909.61 716.07 o -16 2 1 12024.20 12686.04 488.97 o -14 2 1 47.30 1619.29 388.17 o -12 2 1 56844.34 51844.00 1224.14 o -10 2 1 18597.25 17157.41 615.83 o -8 2 1 56178.57 57044.00 1445.09 o -6 2 1 43184.33 50144.79 1092.15 o -4 2 1 97863.84 94588.79 1636.23 o -2 2 1 2994.06 3138.93 161.69 o 0 2 1 91.14 289.16 59.00 o 2 2 1 416.82 1203.69 83.40 o 4 2 1 20431.30 16736.80 313.53 o 6 2 1 79540.54 79225.46 1439.19 o 8 2 1 69993.38 65637.22 1490.19 o 10 2 1 98078.49 101071.04 1500.31 o 12 2 1 57865.54 53966.76 978.35 o 14 2 1 75040.71 73043.28 1088.62 o 16 2 1 13409.04 14109.00 533.29 o 18 2 1 9312.76 7515.65 510.74 o 20 2 1 19995.02 22680.78 659.93 o -19 3 1 2624.22 2612.50 407.71 o -17 3 1 365.15 2106.99 373.73 o -15 3 1 10530.89 10031.17 482.79 o -13 3 1 29912.38 29780.13 900.22 o -11 3 1 47172.14 42996.79 932.91 o -9 3 1 879.12 3589.04 222.73 o -7 3 1 1206.36 1099.29 105.97 o -5 3 1 891596.81 891857.69 5126.64 o -3 3 1 12587.91 13477.92 322.85 o -1 3 1 8020.44 6213.87 153.67 o 1 3 1 381.29 1420.39 104.68 o 3 3 1 19202.33 21533.58 303.17 o 5 3 1 53692.66 53249.53 531.21 o 7 3 1 3809.60 3361.26 234.44 o 9 3 1 396417.69 401579.06 9147.44 o 11 3 1 136.38 601.16 212.65 o 13 3 1 2217.92 2678.42 336.20 o 15 3 1 15419.63 15207.32 810.97 o 17 3 1 10111.97 11204.44 535.41 o 19 3 1 13037.93 12598.53 691.71 o -18 4 1 16176.12 15389.96 787.92 o -16 4 1 9628.65 10888.58 983.24 o -14 4 1 532.52 1004.76 304.46 o -12 4 1 41117.31 37399.14 808.02 o -10 4 1 8112.02 7640.49 317.43 o -8 4 1 59699.57 56897.56 946.45 o -6 4 1 36517.23 39504.20 457.36 o -4 4 1 50356.45 47183.03 1289.17 o -2 4 1 10976.35 10497.41 236.00 o 0 4 1 31.67 176.27 82.93 o 2 4 1 182.23 216.31 79.43 o 4 4 1 2943.19 2105.40 150.32 o 6 4 1 17589.93 17658.51 372.24 o 8 4 1 38421.87 37152.18 582.10 o 10 4 1 43203.85 43998.47 726.89 o 12 4 1 25189.71 24459.65 653.24 o 14 4 1 44339.69 42654.94 811.68 o 16 4 1 6892.07 7012.98 587.85 o -15 5 1 6348.24 6181.09 540.15 o -13 5 1 17932.17 16876.28 600.62 o -11 5 1 19053.09 19470.89 577.43 o -9 5 1 1063.67 1802.53 238.76 o -7 5 1 401.62 344.07 163.13 o -5 5 1 387848.16 394482.38 5105.66 o -3 5 1 6874.69 7017.01 303.83 o -1 5 1 1918.94 1861.16 123.16 o 1 5 1 722.00 1361.55 143.57 o 3 5 1 12550.66 12928.34 319.50 o 5 5 1 32378.67 34593.05 608.71 o 7 5 1 1151.97 964.91 163.52 o 9 5 1 200244.83 201936.19 3852.23 o 11 5 1 694.20 751.72 234.67 o 13 5 1 2965.05 4249.61 424.41 o 15 5 1 8795.30 10542.83 577.99 o -12 6 1 21571.59 22085.93 1426.63 o -10 6 1 3700.00 3892.20 420.10 o -8 6 1 16715.15 16801.67 661.59 o -6 6 1 8357.97 7864.29 696.59 o -4 6 1 25029.57 26439.39 1100.27 o -2 6 1 929.63 1952.08 343.45 o 0 6 1 93.28 401.45 117.18 o 2 6 1 54.24 188.35 116.40 o 4 6 1 3045.77 2950.82 212.02 o 6 6 1 14731.39 15030.76 424.90 o 8 6 1 17465.24 18641.47 1900.46 o 10 6 1 24658.77 21658.28 737.02 o 12 6 1 15016.62 16017.07 629.16 o -7 7 1 6.03 385.80 274.88 o -5 7 1 150623.98 160350.06 2351.67 o -3 7 1 3037.06 2951.58 333.69 o -1 7 1 1985.40 2569.90 320.61 o 1 7 1 1234.53 1209.78 235.14 o 3 7 1 7453.18 7840.09 341.64 o 5 7 1 11932.48 13782.48 740.21 o 7 7 1 531.71 579.85 301.87 o -22 0 2 556.00 2130.99 532.39 o -20 0 2 867.39 674.53 286.06 o -18 0 2 13066.69 16858.19 521.60 o -16 0 2 71595.88 73380.55 1160.11 o -14 0 2 14896.29 21671.89 799.34 o -12 0 2 26854.01 25824.57 667.94 o -10 0 2 552626.06 613035.81 6664.50 o -8 0 2 20523.02 19764.32 453.79 o -6 0 2 4529.46 6268.27 223.68 o -4 0 2 18535.88 19565.20 313.01 o -2 0 2 903.12 2455.01 155.25 o 0 0 2 50517.02 38440.45 657.82 o 2 0 2 7317.27 6492.34 208.33 o 4 0 2 1237967.13 1153931.13 5265.25 o 6 0 2 22054.10 27300.03 1144.59 o 8 0 2 4518.80 3845.75 602.26 o 10 0 2 33271.14 30116.81 1204.27 o 12 0 2 18872.24 19100.04 989.14 o 14 0 2 91388.45 89184.53 1240.31 o 16 0 2 15767.43 16553.77 604.64 o 18 0 2 32160.55 33662.60 1317.79 o 20 0 2 12618.17 13665.35 959.41 o -21 1 2 18255.80 23878.23 808.18 o -19 1 2 1396.30 1137.64 241.14 o -17 1 2 39135.46 41042.35 677.62 o -15 1 2 34350.13 34873.63 585.32 o -13 1 2 34143.87 35360.04 806.82 o -11 1 2 152520.77 163282.75 3162.78 o -9 1 2 162004.41 160338.27 2038.94 o -7 1 2 6400.41 6415.66 186.22 o -5 1 2 4310.28 2913.87 435.00 o -3 1 2 62834.96 55178.80 483.82 o -1 1 2 16247.32 17653.34 254.20 o 1 1 2 250958.75 253772.39 2466.87 o 3 1 2 10608.81 6965.45 392.81 o 5 1 2 17366.86 24788.27 527.99 o 7 1 2 53314.54 47894.53 735.18 o 9 1 2 108562.00 104707.82 3445.44 o 11 1 2 3572.32 2722.70 245.54 o 13 1 2 3143.27 4762.09 448.80 o 15 1 2 2438.86 3368.33 304.69 o 17 1 2 14797.43 14103.08 506.57 o 19 1 2 33624.60 32611.88 738.31 o -20 2 2 2318.80 1820.82 355.61 o -18 2 2 10717.89 13674.75 655.49 o -16 2 2 47446.49 48796.98 1856.98 o -14 2 2 7714.63 11549.94 636.73 o -12 2 2 17015.39 15472.88 375.27 o -10 2 2 322570.47 320656.91 4889.54 o -8 2 2 5701.35 5195.67 194.50 o -6 2 2 912.74 1227.93 113.07 o -4 2 2 18763.10 19544.43 420.28 o -2 2 2 16832.39 13298.07 518.15 o 0 2 2 36682.30 28009.99 604.92 o 2 2 2 296.18 1492.94 294.60 o 4 2 2 1246846.75 1260095.00 7291.19 o 6 2 2 20233.26 24555.79 438.91 o 8 2 2 6596.63 4134.42 285.18 o 10 2 2 21287.13 18068.09 571.76 o 12 2 2 26388.78 25516.96 1984.82 o 14 2 2 62324.84 61522.13 1765.80 o 16 2 2 7585.19 8642.24 407.64 o 18 2 2 20871.47 22449.55 668.79 o -19 3 2 1031.21 856.59 331.86 o -17 3 2 33184.62 33014.21 968.59 o -15 3 2 21566.56 21475.03 808.21 o -13 3 2 27471.19 26128.50 749.19 o -11 3 2 94350.21 94212.91 2434.46 o -9 3 2 115951.88 110945.59 2161.25 o -7 3 2 4464.35 4737.80 194.00 o -5 3 2 1447.36 1162.13 90.10 o -3 3 2 24845.72 23018.26 572.08 o -1 3 2 11120.36 11068.98 274.33 o 1 3 2 144252.56 146107.36 1579.93 o 3 3 2 6789.76 5551.57 128.12 o 5 3 2 14755.49 18893.30 396.14 o 7 3 2 28739.39 26840.36 657.99 o 9 3 2 73888.21 69483.27 886.99 o 11 3 2 2312.34 1822.55 268.29 o 13 3 2 3227.13 4522.67 394.49 o 15 3 2 1116.85 2109.90 448.26 o 17 3 2 10036.29 10833.33 547.18 o -18 4 2 6633.90 8638.08 623.05 o -16 4 2 35819.44 37990.99 2003.88 o -14 4 2 7253.80 8032.26 684.94 o -12 4 2 10100.54 9243.40 426.72 o -10 4 2 230066.59 217791.97 2838.43 o -8 4 2 8262.47 6816.22 304.13 o -6 4 2 1111.47 1502.08 134.05 o -4 4 2 11708.83 12390.41 278.08 o -2 4 2 438.69 770.73 91.87 o 0 4 2 23931.00 22337.46 298.37 o 2 4 2 2726.33 2838.64 137.25 o 4 4 2 508482.84 539774.31 5583.85 o 6 4 2 11440.91 13039.22 345.33 o 8 4 2 3972.06 2823.93 224.71 o 10 4 2 14232.34 13196.15 461.21 o 12 4 2 12646.26 11664.29 513.93 o 14 4 2 46928.09 46581.53 1017.09 o 16 4 2 8674.98 8692.07 551.93 o -15 5 2 11361.07 11927.33 664.62 o -13 5 2 12425.22 13033.88 638.05 o -11 5 2 49569.44 47639.08 1835.36 o -9 5 2 56068.45 52585.34 1018.08 o -7 5 2 3177.15 3604.15 334.26 o -5 5 2 465.18 746.36 124.17 o -3 5 2 18706.92 18504.85 319.21 o -1 5 2 5805.80 5779.19 191.92 o 1 5 2 71420.58 73323.03 772.89 o 3 5 2 4110.62 4363.66 221.71 o 5 5 2 3434.77 4088.54 303.32 o 7 5 2 13554.76 14923.17 908.41 o 9 5 2 34673.31 32156.39 639.16 o 11 5 2 2930.25 3073.31 312.31 o 13 5 2 2250.35 2887.04 354.79 o 15 5 2 789.85 940.99 322.44 o -12 6 2 3725.51 4462.80 449.87 o -10 6 2 83409.71 82703.43 1413.10 o -8 6 2 1221.67 1348.27 294.98 o -6 6 2 389.17 669.50 235.68 o -4 6 2 5755.29 6290.02 401.11 o -2 6 2 167.62 350.83 179.65 o 0 6 2 9690.15 10952.42 329.83 o 2 6 2 192.44 476.66 145.63 o 4 6 2 245235.69 256065.13 2766.29 o 6 6 2 8701.77 9134.37 364.47 o 8 6 2 2910.55 3276.33 279.76 o 10 6 2 4130.05 4921.61 436.90 o -7 7 2 1947.09 2416.92 438.12 o -5 7 2 75.64 326.00 264.74 o -3 7 2 5148.00 5188.18 579.66 o -1 7 2 2242.05 2485.19 291.87 o 1 7 2 27195.18 27421.17 701.44 o 3 7 2 2326.19 3041.09 316.74 o 5 7 2 1930.44 1951.66 301.05 o -22 0 3 12676.54 16655.24 994.23 o -20 0 3 35066.13 34796.71 1598.39 o -18 0 3 3560.14 4563.19 509.26 o -16 0 3 125897.09 131067.53 1675.35 o -14 0 3 108813.88 105077.86 1348.96 o -12 0 3 27889.64 29340.57 888.91 o -10 0 3 5196.92 4507.61 291.44 o -8 0 3 89672.88 77688.46 1279.12 o -6 0 3 1784.11 2994.01 155.02 o -4 0 3 198929.16 201210.11 9189.82 o -2 0 3 20617.67 31083.18 564.31 o 0 0 3 13807.93 9272.91 197.48 o 2 0 3 1448.68 1829.33 126.50 o 4 0 3 80448.75 84420.89 3119.51 o 6 0 3 11109.63 13904.12 885.89 o 8 0 3 2794.89 2160.47 528.15 o 10 0 3 53560.74 56765.86 1706.85 o 12 0 3 14324.03 13321.67 910.37 o 14 0 3 47667.38 49252.87 1536.06 o 16 0 3 46510.12 45635.36 1503.58 o 18 0 3 66601.48 71099.70 1890.38 o 20 0 3 18.80 407.62 420.68 o -21 1 3 27831.67 31532.53 1217.18 o -19 1 3 12138.48 11902.97 605.27 o -17 1 3 27714.30 25644.88 565.13 o -15 1 3 51851.51 51282.76 696.00 o -13 1 3 1112.10 3870.33 236.30 o -11 1 3 2164.18 1741.74 164.38 o -9 1 3 23717.84 23666.28 816.55 o -7 1 3 75108.55 66188.00 1202.62 o -5 1 3 598.33 2607.36 190.41 o -3 1 3 49178.13 43678.21 357.26 o -1 1 3 1382215.75 1515492.63 16090.98 o 1 1 3 73328.38 80443.56 1799.56 o 3 1 3 1584.01 838.53 79.15 o 5 1 3 26873.67 22471.83 1395.51 o 7 1 3 8785.69 9727.79 384.98 o 9 1 3 165672.02 157287.83 2894.44 o 11 1 3 12112.91 11894.98 627.73 o 13 1 3 156016.69 155007.20 1978.46 o 15 1 3 3698.82 5211.72 782.03 o 17 1 3 10015.39 11093.55 485.81 o 19 1 3 50.60 453.84 305.14 o -20 2 3 27319.98 26463.31 873.77 o -18 2 3 856.04 1889.30 541.82 o -16 2 3 84411.76 81154.11 2396.66 o -14 2 3 72373.64 69745.70 1746.95 o -12 2 3 33440.02 32876.47 810.46 o -10 2 3 7327.23 5829.08 326.86 o -8 2 3 73548.07 65787.60 2524.84 o -6 2 3 4921.17 6455.41 184.95 o -4 2 3 333133.50 337500.03 1750.69 o -2 2 3 30276.12 41411.13 506.83 o 0 2 3 11887.00 9014.43 182.08 o 2 2 3 6594.50 7008.28 248.21 o 4 2 3 89897.96 92663.77 2864.30 o 6 2 3 2924.38 4178.64 355.64 o 8 2 3 1035.15 2452.91 257.49 o 10 2 3 20665.20 21638.39 903.53 o 12 2 3 9955.28 9315.59 590.15 o 14 2 3 37108.57 35716.25 1054.53 o 16 2 3 38152.55 36606.18 1087.04 o 18 2 3 55971.97 60369.65 923.33 o -19 3 3 8166.01 9029.30 1796.54 o -17 3 3 19012.40 17388.53 1192.81 o -15 3 3 38268.04 34448.83 1875.90 o -13 3 3 396.63 2051.54 291.17 o -11 3 3 850.68 895.10 223.75 o -9 3 3 17851.28 16990.83 393.88 o -7 3 3 38092.76 33242.78 601.01 o -5 3 3 536.04 1842.05 112.40 o -3 3 3 25249.38 24500.89 429.68 o -1 3 3 781826.06 839785.19 11417.87 o 1 3 3 45857.53 48076.68 668.29 o 3 3 3 581.10 814.93 69.88 o 5 3 3 13866.70 12291.86 322.28 o 7 3 3 6954.53 7034.95 309.87 o 9 3 3 115371.94 115174.87 1907.12 o 11 3 3 6990.06 6518.37 463.58 o 13 3 3 114497.56 113360.47 1600.51 o 15 3 3 1876.56 2789.74 471.80 o 17 3 3 9087.66 10168.36 732.14 o -18 4 3 1976.09 2519.86 409.99 o -16 4 3 65435.53 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