# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sir:rb' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2035.27 _exptl_crystal_F_000 4746.00 _reflns_d_resolution_high 0.5502 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y, x-y, z' '-x+y, -x, z' 'x-y, x, z+1/2' 'y, -x+y, z+1/2' '-x, -y, -z' 'x, y, -z-1/2' 'y, -x+y, -z' 'x-y, x, -z' '-x+y, -x, -z-1/2' '-y, x-y, -z-1/2' _cell_length_a 9.5208 _cell_length_b 9.5208 _cell_length_c 37.5113 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 56144.27 56440.15 1395.66 o -1 2 0 30831.91 31248.82 475.56 o 0 2 0 57.43 187.07 41.62 o -2 3 0 4646.03 4487.23 163.98 o -1 3 0 4144.20 4705.49 135.26 o 0 3 0 1232005.38 1118723.50 14568.86 o -3 4 0 126557.83 122487.71 1547.29 o -2 4 0 634923.56 583923.69 5856.80 o -1 4 0 5736.96 8646.17 703.63 o 0 4 0 431.34 678.20 142.76 o -4 5 0 35849.02 35499.35 488.63 o -3 5 0 489.02 1017.85 185.05 o -2 5 0 17134.01 16505.98 281.74 o -1 5 0 94876.57 92036.58 1176.50 o 0 5 0 9261.35 9478.80 434.40 o -5 6 0 466.56 2705.43 225.73 o -4 6 0 2974.76 2801.75 184.51 o -3 6 0 410294.38 406325.91 4627.65 o -2 6 0 2909.64 3196.39 316.16 o -1 6 0 46509.51 46438.57 713.88 o 0 6 0 2921789.25 2640877.50 28049.08 o -6 7 0 3999.07 7706.21 654.95 o -5 7 0 8582.28 17500.06 1122.20 o -4 7 0 816.47 1256.50 230.73 o -3 7 0 3565.65 2982.56 228.69 o -2 7 0 845042.38 812895.88 10088.92 o -1 7 0 93551.10 94884.08 1298.86 o 0 7 0 16889.79 18171.74 521.74 o -7 8 0 18577.48 21457.49 661.41 o -6 8 0 13531.70 12604.60 407.28 o -5 8 0 401.55 440.40 256.07 o -4 8 0 179632.84 185211.80 4474.13 o -3 8 0 45.69 221.17 316.44 o -2 8 0 6091.75 7389.12 571.19 o -1 8 0 267504.63 277369.25 3837.59 o 0 8 0 386.27 543.46 346.30 o -8 9 0 1.72 661.25 438.10 o -7 9 0 5748.14 4218.83 468.79 o -6 9 0 1501.96 1689.11 1017.06 o -5 9 0 32561.33 33819.76 1499.86 o -4 9 0 689.83 1976.64 394.07 o -3 9 0 23750.59 24225.10 1038.21 o -2 9 0 7759.43 7605.41 537.58 o -1 9 0 159.41 117.46 428.22 o 0 9 0 16848.16 17252.81 758.89 o -9 10 0 41339.43 42574.58 1492.21 o -8 10 0 5488.28 5958.15 597.19 o -7 10 0 2078.85 2085.94 623.50 o -6 10 0 2669.46 2826.57 586.66 o -5 10 0 111597.28 117304.39 3779.79 o -4 10 0 10021.49 10258.81 1115.30 o -3 10 0 20176.59 19489.09 1283.82 o -2 10 0 2191.20 2237.07 708.88 o -1 10 0 1788.09 2905.76 599.60 o 0 10 0 1506.94 1409.75 636.05 o -10 11 0 10003.84 10063.90 899.11 o -9 11 0 3569.18 2884.36 815.66 o -8 11 0 274.91 -8.50 714.15 o -7 11 0 133627.75 137709.64 7479.56 o -6 11 0 470.30 265.16 659.98 o -5 11 0 61.38 -314.35 645.50 o -4 11 0 88366.05 97742.73 3782.33 o -3 11 0 282.91 834.80 559.50 o -2 11 0 68.52 71.70 639.22 o -1 11 0 39076.49 39615.14 1417.78 o 0 11 0 193.51 803.68 862.36 o -11 12 0 219.42 -476.44 1171.32 o -10 12 0 1605.46 2920.30 909.72 o -9 12 0 5552.50 3029.19 874.33 o -8 12 0 6027.54 7724.31 942.86 o -7 12 0 23013.55 23141.64 1213.35 o -6 12 0 172405.61 169420.80 5904.83 o -5 12 0 713.86 2732.39 1071.39 o -4 12 0 5210.40 3744.60 877.69 o -3 12 0 2682.01 2220.83 742.66 o -2 12 0 77.45 478.45 842.20 o -1 12 0 590.42 408.19 886.95 o 0 12 0 61283.90 69249.54 3123.52 o -12 13 0 203.20 1076.75 1161.43 o -11 13 0 7361.70 10980.47 1619.03 o -10 13 0 27.50 -486.54 880.76 o -9 13 0 51.26 -518.73 1189.75 o -8 13 0 721813.75 796765.81 24987.77 o -7 13 0 14414.09 16333.09 2015.66 o -6 13 0 140.52 494.07 1050.10 o -5 13 0 68138.47 84743.57 4274.81 o -4 13 0 1339.43 1549.26 1022.76 o -3 13 0 556.47 167.46 978.29 o -2 13 0 449762.81 526118.38 22211.99 o -1 13 0 12921.08 11999.64 1165.75 o 0 13 0 1191.24 742.49 1062.31 o -13 14 0 1129.82 1610.84 1032.52 o -12 14 0 13975.25 15277.61 2201.37 o -11 14 0 269.31 -338.84 1417.52 o -10 14 0 14363.83 14410.59 2198.76 o -9 14 0 140.17 -1441.41 1810.83 o -8 14 0 1047.84 865.79 1412.40 o -7 14 0 55.18 1142.65 1310.14 o -6 14 0 5931.14 5046.10 1327.34 o -5 14 0 256.95 674.22 1167.78 o -4 14 0 4077.59 3136.23 1698.43 o -3 14 0 1168.87 2548.25 1261.14 o -2 14 0 9165.88 8665.66 1302.09 o -1 14 0 78237.66 85946.66 4934.51 o 0 14 0 280.50 676.26 2018.68 o -14 15 0 404.59 852.40 2382.66 o -13 15 0 783.91 1944.16 1417.97 o -12 15 0 20904.88 21534.56 2234.63 o -11 15 0 27.47 524.49 1471.67 o -10 15 0 76.95 631.44 1512.08 o -9 15 0 16634.32 17622.29 2586.74 o -8 15 0 78.09 152.46 1247.53 o -7 15 0 339.13 -81.34 1162.74 o -6 15 0 63488.05 67387.19 3239.64 o -5 15 0 3196.55 2949.59 1505.00 o -4 15 0 955.88 2027.85 1539.95 o -3 15 0 1599.99 1405.91 1492.75 o -2 15 0 10.35 139.91 3225.27 o -1 15 0 482.12 745.83 2645.64 o -13 16 0 134.62 1794.28 1346.80 o -12 16 0 6.18 -665.68 1246.49 o -11 16 0 28139.13 32726.85 2469.53 o -10 16 0 717.21 1611.48 1787.86 o -9 16 0 2448.52 3095.41 2097.14 o -8 16 0 33965.16 36670.82 3925.18 o -7 16 0 394.51 -453.47 1447.25 o -6 16 0 6.54 -1563.49 1563.49 o -5 16 0 16224.06 24270.80 3830.34 o -4 16 0 190.13 1480.82 1474.18 o -3 16 0 384.18 206.18 2337.42 o -11 17 0 2283.63 3574.12 1471.04 o -10 17 0 38574.96 37401.16 2956.20 o -9 17 0 363.29 131.04 2089.97 o -8 17 0 271.09 -1954.71 1954.71 o -7 17 0 2839.59 3027.89 1717.25 o -6 17 0 65.26 -1874.89 1874.89 o 0 1 1 297616.66 276090.53 3476.62 o -1 2 1 30.42 208.17 32.14 o 0 2 1 14136.98 13808.44 165.41 o -2 3 1 127233.63 123620.53 1208.59 o -1 3 1 24600.87 22124.11 210.41 o 0 3 1 0.03 119.89 58.05 o -3 4 1 460111.97 437244.47 3883.46 o -2 4 1 539.51 874.91 65.68 o -1 4 1 11352.65 8990.41 149.94 o 0 4 1 222.77 578.12 55.89 o -4 5 1 11.06 250.97 86.58 o -3 5 1 32702.40 30884.71 368.16 o -2 5 1 138455.92 133644.70 1039.97 o -1 5 1 1.24 -10.06 110.94 o 0 5 1 13982.45 13164.97 258.33 o -5 6 1 3376.00 2207.86 134.30 o -4 6 1 16483.23 16117.82 282.25 o -3 6 1 43.79 171.43 115.56 o -2 6 1 12623.70 12241.28 268.40 o -1 6 1 264137.72 264477.16 2211.56 o 0 6 1 21.87 1408.38 178.12 o -6 7 1 13475.63 10930.93 413.26 o -5 7 1 12.01 -96.60 131.98 o -4 7 1 2863.87 2548.29 195.48 o -3 7 1 26079.46 26059.94 396.26 o -2 7 1 0.81 473.12 170.26 o -1 7 1 513860.19 514192.25 4428.54 o 0 7 1 76243.77 76240.55 864.61 o -7 8 1 7.34 247.12 214.28 o -6 8 1 53763.00 55599.55 750.98 o -5 8 1 39075.86 37432.63 548.83 o -4 8 1 508.38 931.96 178.80 o -3 8 1 12502.84 12962.75 389.27 o -2 8 1 11098.18 10640.21 352.32 o -1 8 1 70.31 480.07 236.52 o 0 8 1 14609.01 14841.66 400.65 o -8 9 1 8585.39 8833.82 402.36 o -7 9 1 22688.96 23185.44 848.48 o -6 9 1 30.53 -85.38 456.13 o -5 9 1 128854.59 132964.17 1748.06 o -4 9 1 2362.45 2399.54 282.42 o -3 9 1 31.45 49.52 292.52 o -2 9 1 46591.89 47343.90 848.25 o -1 9 1 2353.11 2234.88 331.98 o 0 9 1 38.29 -194.46 308.47 o -9 10 1 152847.88 162331.13 2963.11 o -8 10 1 332.40 124.52 379.54 o -7 10 1 3210.37 3062.55 443.38 o -6 10 1 16346.14 15867.39 778.16 o -5 10 1 3.86 444.93 377.94 o -4 10 1 17868.73 18346.14 874.89 o -3 10 1 90256.91 92893.20 2189.25 o -2 10 1 138.78 112.54 349.94 o -1 10 1 9018.22 8398.71 509.53 o 0 10 1 1040.91 868.91 530.25 o -10 11 1 54.02 239.34 510.91 o -9 11 1 22482.28 23649.70 1102.65 o -8 11 1 1445.71 1798.87 507.85 o -7 11 1 6.50 158.86 477.38 o -6 11 1 3153.61 3045.15 514.57 o -5 11 1 1647.37 1354.39 461.00 o -4 11 1 9.79 -354.86 398.38 o -3 11 1 22524.96 24807.20 1094.08 o -2 11 1 847.06 737.29 475.77 o -1 11 1 38.69 -540.56 540.56 o 0 11 1 1950.42 1342.78 605.89 o -11 12 1 1629.55 1863.96 676.52 o -10 12 1 4560.68 3826.57 700.93 o -9 12 1 3.38 715.86 847.43 o -8 12 1 33437.67 32594.34 1410.09 o -7 12 1 136259.36 143408.84 3719.79 o -6 12 1 16.57 821.22 677.99 o -5 12 1 4567.30 3125.67 689.00 o -4 12 1 13818.30 15708.41 973.02 o -3 12 1 185.32 64.59 505.77 o -2 12 1 244.01 -63.38 549.07 o -1 12 1 10274.08 9516.47 726.68 o 0 12 1 73.78 884.14 845.24 o -12 13 1 2270.92 2251.87 873.05 o -11 13 1 3.91 789.31 781.69 o -10 13 1 2291.14 1784.88 1011.15 o -9 13 1 171.60 311.60 907.98 o -8 13 1 1.99 1250.30 764.43 o -7 13 1 62631.09 63279.88 1962.38 o -6 13 1 620.67 1198.95 672.42 o -5 13 1 0.26 -238.58 771.63 o -4 13 1 3086.62 3566.84 763.94 o -3 13 1 725.78 451.47 578.85 o -2 13 1 9.82 437.06 802.74 o -1 13 1 71727.06 77555.99 2635.39 o 0 13 1 2700.44 1173.83 851.80 o -13 14 1 10.08 812.78 895.81 o -12 14 1 41903.05 46005.35 2300.62 o -11 14 1 10444.70 7996.14 1174.58 o -10 14 1 36.92 462.56 931.78 o -9 14 1 950.73 465.05 1179.08 o -8 14 1 2109.47 3283.66 1328.21 o -7 14 1 6.56 -669.94 739.18 o -6 14 1 20055.79 21860.08 1164.52 o -5 14 1 1082.93 709.80 770.38 o -4 14 1 164.73 233.49 896.15 o -3 14 1 3737.82 2759.50 878.05 o -2 14 1 41722.48 41262.76 2032.49 o -1 14 1 11.73 -9.17 1151.35 o 0 14 1 1250.31 -168.18 1120.04 o -14 15 1 778.81 -1197.97 1197.97 o -13 15 1 747.82 1288.37 943.34 o -12 15 1 108.76 -1080.80 1080.80 o -11 15 1 238.17 619.40 1031.90 o -10 15 1 574.77 860.21 1155.41 o -9 15 1 0.57 944.14 1254.08 o -8 15 1 1416.54 1532.58 992.62 o -7 15 1 47.96 254.80 902.39 o -6 15 1 0.41 -6.17 1426.74 o -5 15 1 18269.60 15764.84 1221.47 o -4 15 1 3842.11 3237.43 1031.88 o -3 15 1 33.65 816.99 1256.93 o -2 15 1 338.14 206.16 1817.74 o -1 15 1 3462.54 -330.57 2157.31 o -13 16 1 40.04 631.21 926.07 o -12 16 1 9.33 402.91 954.12 o -11 16 1 1.95 -486.59 1134.57 o -10 16 1 352.32 1453.41 1073.21 o -9 16 1 10471.99 12451.95 2035.80 o -8 16 1 24.70 436.33 1233.58 o -7 16 1 1863.10 1272.04 1273.46 o -6 16 1 967.92 -569.49 1278.63 o -5 16 1 33.55 569.68 1277.26 o -4 16 1 29.32 417.67 1566.52 o -3 16 1 4546.85 1711.52 2395.28 o -11 17 1 7422.43 7245.74 1104.92 o -10 17 1 47.12 -1007.89 1051.76 o -9 17 1 2178.37 1995.13 1302.25 o -8 17 1 337.17 1796.20 1153.72 o -7 17 1 1.59 -755.59 1316.15 o -6 17 1 515.83 831.07 1319.53 o 0 0 2 3655.58 0.00 110.45 o 0 1 2 279259.19 266342.50 3881.74 o -1 2 2 20.00 128.67 32.91 o 0 2 2 51304.85 48835.54 607.77 o -2 3 2 282468.56 270701.94 2251.06 o -1 3 2 44374.29 42371.46 455.38 o 0 3 2 305.23 207.68 68.07 o -3 4 2 331338.34 314872.34 2260.11 o -2 4 2 54.16 139.36 68.43 o -1 4 2 3794.34 3070.96 306.39 o 0 4 2 3890.21 3918.57 115.97 o -4 5 2 15.54 188.31 80.59 o -3 5 2 148569.50 144455.58 1298.15 o -2 5 2 221121.47 213869.77 1569.21 o -1 5 2 106.15 45.35 65.02 o 0 5 2 556.25 1531.97 191.11 o -5 6 2 10544.75 11185.95 345.51 o -4 6 2 11503.29 11361.55 218.20 o -3 6 2 166.88 141.70 109.01 o -2 6 2 18224.03 17973.81 293.22 o -1 6 2 246157.31 242845.95 2039.55 o 0 6 2 544.78 937.08 172.53 o -6 7 2 11613.27 13038.55 775.27 o -5 7 2 21.35 84.08 128.08 o -4 7 2 1817.30 1858.89 164.82 o -3 7 2 25343.95 25128.32 476.64 o -2 7 2 181.14 71.37 178.03 o -1 7 2 536748.63 537434.13 4974.76 o 0 7 2 82136.08 84120.80 987.23 o -7 8 2 9.37 -113.55 215.15 o -6 8 2 47403.82 46546.29 582.18 o -5 8 2 168831.03 169788.86 2092.67 o -4 8 2 0.43 118.38 160.67 o -3 8 2 46397.89 46113.68 718.96 o -2 8 2 817.14 1225.56 221.03 o -1 8 2 278.22 538.45 239.05 o 0 8 2 39172.98 38401.81 783.06 o -8 9 2 36835.43 37492.77 900.36 o -7 9 2 12275.40 11837.81 404.62 o -6 9 2 18.72 -226.72 254.52 o -5 9 2 130609.51 137887.98 2168.60 o -4 9 2 1371.22 1569.46 275.26 o -3 9 2 45.78 -261.47 261.47 o -2 9 2 57210.38 58376.48 1118.41 o -1 9 2 7493.21 7651.45 395.46 o 0 9 2 7.17 7.62 328.69 o -9 10 2 125431.28 131348.47 3031.10 o -8 10 2 208.69 428.24 433.37 o -7 10 2 2793.34 2495.87 420.28 o -6 10 2 20900.46 19894.76 672.15 o -5 10 2 93.11 99.25 375.00 o -4 10 2 6629.43 7540.73 475.42 o -3 10 2 75680.39 77395.16 1348.52 o -2 10 2 2.93 492.31 370.03 o -1 10 2 16564.14 16443.52 805.00 o 0 10 2 13561.24 13824.43 622.09 o -10 11 2 43.77 885.55 2815.16 o -9 11 2 30433.86 31311.24 1548.05 o -8 11 2 14029.90 13403.68 746.20 o -7 11 2 25.98 -418.99 501.13 o -6 11 2 1893.58 1580.48 493.30 o -5 11 2 4824.91 3857.10 491.61 o -4 11 2 1.55 141.46 421.82 o -3 11 2 66020.29 68083.05 2253.79 o -2 11 2 6771.03 6711.11 542.50 o -1 11 2 243.92 -508.42 590.17 o 0 11 2 4831.16 5953.14 649.89 o -11 12 2 283.07 263.45 605.30 o -10 12 2 3119.18 4236.16 685.96 o -9 12 2 2.97 -119.47 637.56 o -8 12 2 21698.37 20855.02 907.24 o -7 12 2 140915.02 148128.77 3351.35 o -6 12 2 6.48 -358.59 572.87 o -5 12 2 14655.10 13967.39 778.28 o -4 12 2 8939.03 9479.40 924.97 o -3 12 2 6.07 -119.32 468.09 o -2 12 2 839.37 31.01 534.68 o -1 12 2 14111.08 13375.96 1121.76 o 0 12 2 0.00 -575.66 874.98 o -12 13 2 7701.02 6385.16 934.05 o -11 13 2 138.10 -622.91 743.75 o -10 13 2 6558.73 8156.42 1242.03 o -9 13 2 250.71 410.82 997.18 o -8 13 2 395.30 667.03 707.31 o -7 13 2 66009.70 67052.01 2108.15 o -6 13 2 761.67 1304.06 747.71 o -5 13 2 16.43 -375.62 688.67 o -4 13 2 1830.49 1147.88 691.32 o -3 13 2 158.23 199.66 557.36 o -2 13 2 28.89 346.00 823.57 o -1 13 2 85199.69 92369.04 3772.00 o 0 13 2 1505.72 1303.35 803.41 o -13 14 2 26.77 1228.41 943.93 o -12 14 2 25044.21 23885.03 1648.45 o -11 14 2 23712.38 23368.96 1308.89 o -10 14 2 3.13 -977.79 977.79 o -9 14 2 1382.26 1672.78 929.86 o -8 14 2 724.43 2273.95 1450.15 o -7 14 2 1.03 798.98 805.80 o -6 14 2 16089.97 13709.36 1112.70 o -5 14 2 6092.68 6238.84 961.46 o -4 14 2 45.32 411.64 734.34 o -3 14 2 982.12 928.27 886.02 o -2 14 2 37070.87 40207.98 1817.07 o -1 14 2 146.64 1561.00 1014.47 o 0 14 2 2583.07 3445.82 1144.07 o -14 15 2 353.92 -801.65 1077.41 o -13 15 2 96.61 -400.58 1126.09 o -12 15 2 0.81 -86.74 965.22 o -11 15 2 2158.50 2230.70 932.70 o -10 15 2 441.57 599.86 1325.58 o -9 15 2 0.55 -82.64 1738.98 o -8 15 2 3826.01 1938.79 1081.57 o -7 15 2 3703.09 3523.05 945.14 o -6 15 2 0.31 1528.49 1101.85 o -5 15 2 28127.19 27565.38 1401.36 o -4 15 2 4594.65 3801.25 1022.15 o -3 15 2 8.55 -1088.06 1088.06 o -2 15 2 1445.67 -272.17 1511.70 o -1 15 2 5403.40 2617.00 2089.69 o -13 16 2 299.20 322.63 1167.69 o -12 16 2 39.14 157.48 869.72 o -11 16 2 178.05 318.47 969.46 o -10 16 2 4731.10 5719.78 1286.09 o -9 16 2 11960.98 12191.04 1808.52 o -8 16 2 127.52 594.34 1328.24 o -7 16 2 239.37 -549.26 1279.58 o -6 16 2 4069.30 2654.86 1410.89 o -5 16 2 9.11 2471.38 1320.54 o -4 16 2 151.08 -249.02 1346.20 o -3 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3 20.77 118.02 161.66 o -1 7 3 2188.01 2279.85 208.39 o 0 7 3 77.53 67.37 222.95 o -7 8 3 83.96 0.85 238.70 o -6 8 3 413.83 482.46 158.66 o -5 8 3 121860.91 125068.48 1885.32 o -4 8 3 2966.98 2830.84 220.57 o -3 8 3 20872.25 21354.95 393.99 o -2 8 3 8098.46 8154.21 309.03 o -1 8 3 257.55 432.40 239.84 o 0 8 3 11803.87 12443.39 383.37 o -8 9 3 18681.06 18203.44 574.53 o -7 9 3 1255.39 1635.13 291.26 o -6 9 3 32.27 -56.17 264.30 o -5 9 3 5770.41 5861.73 340.02 o -4 9 3 2023.65 1777.55 285.68 o -3 9 3 352.67 390.42 295.18 o -2 9 3 509.68 379.36 270.81 o -1 9 3 1648.55 2124.68 325.18 o 0 9 3 460.01 681.02 324.72 o -9 10 3 9587.16 9124.35 669.40 o -8 10 3 2400.61 2404.43 419.19 o -7 10 3 850.85 1161.58 457.31 o -6 10 3 1633.29 1285.59 380.90 o -5 10 3 3.24 719.53 391.57 o -4 10 3 8437.46 7853.24 489.02 o -3 10 3 2210.79 1467.60 329.94 o -2 10 3 1243.65 1214.60 380.30 o -1 10 3 1321.18 1915.58 422.07 o 0 10 3 23238.00 24263.35 1198.12 o -10 11 3 9.76 761.47 539.86 o -9 11 3 5317.77 5226.80 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