# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' sa6m in R3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 990.25 _exptl_crystal_F_000 1674.00 _reflns_d_resolution_high 0.7996 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 9.8430 _cell_length_b 9.8430 _cell_length_c 33.0730 _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 -1 2 0 44276.21 60468.55 1957.93 o 0 3 0 2382.65 3279.87 115.35 o -2 4 0 218547.22 269825.25 7226.05 o -4 5 0 5966.10 8071.98 348.12 o -1 5 0 8557.40 12761.21 489.69 o -3 6 0 45132.14 61485.93 1407.81 o 0 6 0 30.24 1355.17 147.71 o -5 7 0 104064.56 109801.20 2829.63 o -2 7 0 110396.35 123370.07 3539.44 o -7 8 0 5683.76 7575.32 306.47 o -4 8 0 2535.11 6577.42 601.52 o -1 8 0 6871.00 8730.42 399.01 o -6 9 0 11662.63 12607.42 498.00 o -3 9 0 8121.97 8900.54 610.77 o 0 9 0 82027.45 92425.22 2483.07 o -8 10 0 8252.02 10463.46 420.37 o -5 10 0 350.28 809.48 443.14 o -2 10 0 9005.42 11187.56 609.67 o -10 11 0 2733.11 3884.54 415.84 o -7 11 0 24306.50 26169.01 1008.78 o -4 11 0 28796.54 32727.71 1182.55 o -1 11 0 2180.87 2873.89 663.13 o -6 12 0 8456.55 11570.59 1436.68 o -1 1 1 195.12 -42.33 42.33 o -3 2 1 31188.74 38198.77 1091.45 o 0 2 1 185.19 171.23 118.84 o -5 3 1 27279.27 32457.26 771.42 o -2 3 1 34525.21 43195.38 1568.05 o 1 3 1 215299.17 267743.97 7824.71 o -7 4 1 4570.96 6399.86 251.77 o -4 4 1 4224.20 5461.37 227.11 o -1 4 1 182787.17 229775.08 4494.06 o 2 4 1 33987.28 34763.05 1427.62 o -9 5 1 834.29 2153.91 528.74 o -6 5 1 107566.77 131020.12 2617.36 o -3 5 1 36469.02 46296.60 2469.91 o 0 5 1 2487.14 2416.08 143.91 o 3 5 1 71012.39 82051.23 2176.76 o -11 6 1 8950.37 9981.83 966.41 o -8 6 1 20754.92 22611.50 725.70 o -5 6 1 108116.82 120965.30 5125.87 o -2 6 1 40012.83 45972.04 1524.13 o 1 6 1 23402.90 25092.06 888.74 o 4 6 1 68112.15 74018.01 2028.19 o -10 7 1 12101.41 14808.19 696.85 o -7 7 1 2372.23 3169.44 290.76 o -4 7 1 3819.75 5272.62 288.21 o -1 7 1 27873.66 31603.27 1189.71 o 2 7 1 591.65 2514.88 432.01 o 5 7 1 2642.81 3585.93 520.55 o -12 8 1 22206.37 25329.96 1108.09 o -9 8 1 1803.57 3655.06 489.31 o -6 8 1 26301.74 29629.58 1027.81 o -3 8 1 66253.53 74707.36 2432.48 o 0 8 1 1594.78 2227.04 230.89 o 3 8 1 15605.79 17820.00 961.99 o -11 9 1 261.72 1927.09 558.97 o -8 9 1 1790.73 2800.41 222.99 o -5 9 1 796.03 2185.95 248.93 o -2 9 1 650.19 2457.22 579.43 o 1 9 1 2335.44 2564.73 233.01 o -10 10 1 4882.38 5734.96 756.13 o -7 10 1 11863.04 13216.79 620.39 o -4 10 1 63999.20 76736.01 3804.83 o -1 10 1 3289.86 3730.48 392.38 o -9 11 1 178.57 2635.37 484.76 o -6 11 1 6624.91 7244.65 483.15 o -3 11 1 14503.08 17006.28 977.85 o -8 12 1 26244.92 30647.97 1445.65 o -5 12 1 1861.91 3199.77 608.24 o 0 1 2 137035.83 152598.19 5254.53 o -2 2 2 373880.75 506336.34 10272.16 o 1 2 2 95929.00 112118.69 2794.30 o -4 3 2 115892.65 136144.66 2690.97 o -1 3 2 101506.87 129614.76 2542.25 o 2 3 2 11693.06 14037.90 457.31 o -6 4 2 303.00 1653.08 529.80 o -3 4 2 103639.54 117711.60 3769.33 o 0 4 2 101832.02 127108.42 2721.89 o 3 4 2 2088.25 2702.22 181.31 o -8 5 2 37944.53 47214.78 2561.89 o -5 5 2 35109.00 39723.51 865.56 o -2 5 2 14953.13 18887.87 552.09 o 1 5 2 57252.77 63166.48 2624.98 o 4 5 2 17439.97 18721.93 1313.72 o -10 6 2 31010.42 39548.09 2913.85 o -7 6 2 13379.99 17139.23 571.01 o -4 6 2 221.55 999.26 132.87 o -1 6 2 50966.27 60041.63 1815.14 o 2 6 2 22280.86 24874.97 780.77 o 5 6 2 1873.99 2552.64 405.90 o -12 7 2 1040.99 852.06 325.79 o -9 7 2 82032.05 84520.18 2279.71 o -6 7 2 12364.16 14866.97 424.20 o -3 7 2 1456.29 2446.58 212.60 o 0 7 2 90616.31 100824.45 2158.49 o 3 7 2 6357.95 7672.36 431.05 o -11 8 2 3623.47 7871.83 1819.24 o -8 8 2 27370.44 28595.06 731.44 o -5 8 2 40248.41 46781.11 1312.71 o -2 8 2 20783.94 23686.34 753.37 o 1 8 2 10556.02 12116.30 409.71 o 4 8 2 10984.97 14960.79 1321.92 o -10 9 2 5900.86 7269.70 616.87 o -7 9 2 71762.69 73159.88 1642.90 o -4 9 2 23981.85 28436.87 1165.69 o -1 9 2 12316.41 14508.67 673.64 o 2 9 2 22214.14 24394.85 764.90 o -9 10 2 5172.63 6595.38 367.10 o -6 10 2 35256.73 43539.77 1748.68 o -3 10 2 7169.16 9025.71 645.07 o 0 10 2 7444.73 8891.10 728.84 o -8 11 2 2895.27 5102.81 330.83 o -5 11 2 1392.30 1603.42 286.55 o -2 11 2 24572.61 28605.21 2192.62 o -7 12 2 1501.39 1815.77 496.60 o -4 12 2 10563.74 15772.84 979.04 o 0 0 3 5167.59 3113.27 162.70 o 1 1 3 145371.97 169877.88 5346.78 o -1 2 3 147895.09 178375.83 6174.80 o 2 2 3 368.24 522.57 83.20 o -3 3 3 8334.06 8587.94 496.79 o 0 3 3 19596.49 20398.44 872.71 o 3 3 3 197162.63 210602.23 4589.67 o -5 4 3 69568.95 80716.85 1809.69 o -2 4 3 262.76 509.32 70.36 o 1 4 3 100561.63 106285.07 2810.91 o 4 4 3 51937.80 53189.70 1485.37 o -7 5 3 1957.81 2386.61 223.40 o -4 5 3 64401.04 73995.42 2547.63 o -1 5 3 95959.80 112603.93 1972.40 o 2 5 3 68.52 342.43 202.18 o 5 5 3 15196.63 16210.85 740.85 o -9 6 3 866.12 2025.95 245.25 o -6 6 3 4536.99 4546.90 183.52 o -3 6 3 203642.14 230817.31 5098.05 o 0 6 3 10094.82 9777.65 276.71 o 3 6 3 356.54 1531.13 265.47 o 6 6 3 35644.57 39404.94 1407.37 o -11 7 3 1437.61 1428.60 393.53 o -8 7 3 10308.66 12783.33 497.90 o -5 7 3 2360.23 4184.57 325.59 o -2 7 3 48.85 752.27 184.97 o 1 7 3 23078.75 25646.32 653.73 o 4 7 3 2686.04 3651.73 659.09 o -10 8 3 19763.18 21428.41 891.96 o -7 8 3 13749.93 16644.24 482.48 o -4 8 3 50319.43 57636.20 1572.73 o -1 8 3 20155.87 22923.01 741.30 o 2 8 3 24878.19 27040.65 754.55 o -9 9 3 526.66 1977.31 496.65 o -6 9 3 1177.82 2384.81 284.10 o -3 9 3 246.82 807.45 248.58 o 0 9 3 667.63 10708.72 994.23 o -11 10 3 10654.54 11683.10 808.23 o -8 10 3 22041.45 23496.56 713.96 o -5 10 3 15470.41 16378.35 698.39 o -2 10 3 20059.57 20791.15 1414.62 o 1 10 3 9523.98 10218.58 1123.51 o -10 11 3 12039.46 12568.08 688.16 o -7 11 3 1880.25 3025.12 360.36 o -4 11 3 2096.53 3694.07 568.24 o -1 11 3 9744.65 12462.35 1687.13 o -6 12 3 33541.18 38309.34 1386.22 o -1 1 4 70675.98 79631.69 1469.69 o -3 2 4 12927.61 13980.03 362.75 o 0 2 4 339257.56 367976.41 9040.43 o -5 3 4 13663.94 14588.72 471.05 o -2 3 4 13816.78 15416.71 357.22 o 1 3 4 109387.75 117843.49 3126.78 o -7 4 4 7192.53 7385.23 318.29 o -4 4 4 96832.80 119388.60 2091.57 o -1 4 4 108506.26 127186.58 2407.73 o 2 4 4 2971.70 3372.51 308.68 o -9 5 4 27795.26 29582.69 1090.22 o -6 5 4 26863.84 30505.47 755.13 o -3 5 4 9567.77 10321.71 318.38 o 0 5 4 65363.54 70508.83 1800.07 o 3 5 4 31312.19 33654.93 1443.06 o -11 6 4 2167.15 4352.68 758.93 o -8 6 4 17375.72 17922.46 788.46 o -5 6 4 25765.42 28372.32 787.28 o -2 6 4 2204.06 2439.03 214.89 o 1 6 4 12928.46 13339.39 426.90 o 4 6 4 17142.55 18880.70 778.71 o -10 7 4 5608.31 7036.84 1103.10 o -7 7 4 103354.08 111529.41 2160.59 o -4 7 4 9161.72 10682.17 408.84 o -1 7 4 16682.35 20909.16 1187.64 o 2 7 4 80333.09 79990.36 2149.87 o 5 7 4 2783.87 3598.16 414.82 o -12 8 4 10004.65 10186.95 1078.87 o -9 8 4 9963.45 10937.91 555.06 o -6 8 4 19798.63 21215.22 803.48 o -3 8 4 25996.54 28104.33 858.98 o 0 8 4 7865.08 8968.47 339.36 o 3 8 4 2853.99 4524.82 449.16 o -11 9 4 38058.40 39276.93 1786.61 o -8 9 4 7871.04 8394.52 377.28 o -5 9 4 21917.31 22618.74 853.22 o -2 9 4 89777.98 90427.13 5991.91 o 1 9 4 3536.88 5158.28 296.06 o -10 10 4 10262.62 11074.99 712.20 o -7 10 4 3977.24 4112.56 473.15 o -4 10 4 18140.00 22714.68 888.68 o -1 10 4 3872.39 4946.11 809.15 o -9 11 4 36758.96 37596.63 1058.85 o -6 11 4 3067.02 3278.87 405.43 o -3 11 4 3237.24 5113.43 425.84 o -8 12 4 11959.27 13829.90 555.33 o -5 12 4 2168.42 2646.53 358.83 o 0 1 5 398.28 493.48 44.50 o -2 2 5 4430.03 4116.09 109.08 o 1 2 5 90877.72 90161.52 2271.59 o -4 3 5 198300.19 215651.77 4673.48 o -1 3 5 87426.05 91689.09 1820.39 o 2 3 5 28202.36 29530.45 830.48 o -6 4 5 31511.75 30306.35 749.30 o -3 4 5 232373.33 264629.69 6060.41 o 0 4 5 80.78 142.21 102.63 o 3 4 5 16584.68 16442.30 470.93 o -8 5 5 63859.80 62073.61 1696.62 o -5 5 5 945.34 746.79 99.48 o -2 5 5 25268.58 28817.59 645.46 o 1 5 5 137173.08 141670.98 3596.80 o 4 5 5 1187.24 2211.60 457.71 o -10 6 5 45868.50 47786.05 1962.11 o -7 6 5 19643.06 20754.99 569.31 o -4 6 5 27386.60 27666.25 801.02 o -1 6 5 132332.89 142115.83 3173.87 o 2 6 5 23409.17 22558.65 756.99 o 5 6 5 4411.78 4901.97 599.95 o -12 7 5 343.57 386.42 391.76 o -9 7 5 253.63 231.59 596.17 o -6 7 5 16417.72 16778.56 415.99 o -3 7 5 19600.83 22331.18 708.38 o 0 7 5 260.22 168.76 135.04 o 3 7 5 12001.48 11822.94 514.68 o -11 8 5 16595.07 15874.25 942.23 o -8 8 5 2059.07 2226.13 411.59 o -5 8 5 69914.38 73899.66 1969.21 o -2 8 5 17197.55 17359.23 592.03 o 1 8 5 156.80 425.26 151.88 o 4 8 5 23893.90 23983.47 1617.38 o -10 9 5 4366.27 4216.64 402.22 o -7 9 5 209.46 731.29 162.89 o -4 9 5 917.20 1340.35 267.04 o -1 9 5 140.88 441.42 287.31 o 2 9 5 299.01 1347.81 418.52 o -9 10 5 2975.12 2934.59 270.66 o -6 10 5 47795.55 51174.42 1698.86 o -3 10 5 11738.33 12910.80 613.90 o 0 10 5 4024.99 4225.35 531.13 o -8 11 5 17109.94 18414.80 628.45 o -5 11 5 5725.17 5886.90 457.52 o -2 11 5 254.26 569.45 325.51 o -7 12 5 503.78 1256.59 307.56 o -4 12 5 19863.25 20258.58 1364.40 o 0 0 6 980603.13 902266.38 24268.75 o 1 1 6 26263.70 28153.69 582.70 o -1 2 6 21123.99 23005.76 835.77 o 2 2 6 120188.24 122279.95 2673.08 o -3 3 6 52.21 818.59 75.40 o 0 3 6 29880.77 30261.00 804.54 o 3 3 6 57822.38 60274.34 1392.65 o -5 4 6 6065.99 6184.91 227.67 o -2 4 6 122547.15 130715.30 2377.95 o 1 4 6 10120.15 10383.23 502.87 o 4 4 6 2757.05 2792.38 249.57 o -7 5 6 87550.00 87839.88 1997.08 o -4 5 6 4132.14 5032.78 233.21 o -1 5 6 13840.01 14978.58 361.43 o 2 5 6 100101.67 91222.13 2398.34 o 5 5 6 608.67 670.78 243.54 o -9 6 6 4575.08 4519.22 319.75 o -6 6 6 916.12 1526.51 130.94 o -3 6 6 46522.68 48856.48 1043.18 o 0 6 6 754.34 2801.00 156.51 o 3 6 6 4544.47 4154.27 362.01 o 6 6 6 6216.62 7076.20 1085.31 o -11 7 6 25992.82 25548.47 1287.71 o -8 7 6 6969.21 8771.90 413.36 o -5 7 6 81115.25 82626.96 2171.84 o -2 7 6 106633.72 112379.01 2294.39 o 1 7 6 11814.43 12391.73 390.81 o 4 7 6 17645.10 18731.06 706.64 o -10 8 6 8084.37 7966.77 547.79 o -7 8 6 5776.30 6919.00 282.41 o -4 8 6 3832.02 3783.11 318.65 o -1 8 6 11292.41 11665.29 575.95 o 2 8 6 4434.04 5179.67 293.56 o -9 9 6 94384.77 95299.81 2937.58 o -6 9 6 6655.13 7333.19 563.31 o -3 9 6 3287.40 3098.76 255.95 o 0 9 6 71372.71 72593.45 3426.35 o -11 10 6 4234.66 4263.34 549.25 o -8 10 6 9040.15 8247.08 402.55 o -5 10 6 416.65 341.72 208.42 o -2 10 6 6024.95 6906.54 886.27 o 1 10 6 5023.27 6355.80 682.86 o -10 11 6 4636.88 5015.64 617.49 o -7 11 6 23212.76 23562.39 1168.97 o -4 11 6 20989.56 21321.21 877.12 o -1 11 6 4106.81 4640.95 511.80 o -6 12 6 7064.10 8341.76 980.79 o -1 1 7 2482.60 1600.51 69.88 o -3 2 7 55602.25 53871.22 1088.91 o 0 2 7 866.87 1161.26 65.98 o -5 3 7 33501.18 32609.70 786.01 o -2 3 7 62795.85 65435.26 1319.35 o 1 3 7 277393.59 270498.72 6717.38 o -7 4 7 7532.89 7639.81 422.03 o -4 4 7 13826.06 13048.63 316.85 o -1 4 7 261431.44 261675.31 4892.23 o 2 4 7 16099.60 15065.66 510.63 o -9 5 7 314.21 1067.70 320.44 o -6 5 7 123623.72 130621.58 2895.08 o -3 5 7 45007.31 47629.89 1002.51 o 0 5 7 2762.35 2154.89 177.99 o 3 5 7 68576.34 62581.61 1490.27 o -11 6 7 8046.49 8221.75 551.93 o -8 6 7 12066.53 12152.78 405.58 o -5 6 7 123604.98 128080.44 2445.61 o -2 6 7 18931.27 19261.06 470.13 o 1 6 7 33915.75 29663.96 781.11 o 4 6 7 48842.61 46287.16 1609.19 o -10 7 7 6151.62 6901.59 871.74 o -7 7 7 6488.99 6097.13 314.38 o -4 7 7 7586.33 7906.31 343.31 o -1 7 7 37947.89 37835.45 898.44 o 2 7 7 2677.50 3446.44 292.33 o 5 7 7 2028.24 2322.88 335.74 o -9 8 7 1172.32 1459.48 273.84 o -6 8 7 15052.48 15600.02 501.15 o -3 8 7 65843.46 68914.85 1806.47 o 0 8 7 1924.48 1845.53 335.91 o 3 8 7 11855.08 12634.22 568.24 o -11 9 7 1429.47 1202.97 399.43 o -8 9 7 1669.26 1656.49 214.40 o -5 9 7 233.27 446.29 198.45 o -2 9 7 3394.48 4418.92 843.38 o 1 9 7 3206.64 2280.36 431.87 o -10 10 7 4672.90 3494.39 418.62 o -7 10 7 7021.99 7744.93 375.11 o -4 10 7 43825.72 43161.61 1466.59 o -1 10 7 4526.39 3702.50 371.05 o -9 11 7 1355.41 1826.26 262.99 o -6 11 7 5895.90 5735.36 463.27 o -3 11 7 11083.25 12028.19 620.12 o -5 12 7 1485.76 1200.83 284.58 o 0 1 8 88643.02 80226.12 1442.66 o -2 2 8 86840.16 91118.63 1979.16 o 1 2 8 58099.85 51114.11 1163.04 o -4 3 8 94570.24 88794.18 1972.73 o -1 3 8 72055.73 68868.57 1572.72 o 2 3 8 7909.29 8204.95 275.36 o -6 4 8 822.34 1035.62 133.04 o -3 4 8 78505.41 78748.26 1808.78 o 0 4 8 48568.89 47900.54 1114.22 o 3 4 8 2539.84 2932.41 194.33 o -8 5 8 39729.86 39503.00 985.82 o -5 5 8 40245.75 42488.39 867.45 o -2 5 8 8483.23 9676.35 269.28 o 1 5 8 76841.21 70513.48 1876.59 o 4 5 8 10135.80 9039.91 441.18 o -10 6 8 25783.65 23880.90 1186.77 o -7 6 8 17589.76 17304.42 500.03 o -4 6 8 1178.86 1157.20 132.02 o -1 6 8 61921.34 57512.18 1066.85 o 2 6 8 16107.82 14045.94 549.15 o 5 6 8 357.39 259.52 252.92 o -12 7 8 1523.99 1580.60 450.26 o -9 7 8 63388.28 57965.93 1874.42 o -6 7 8 17855.42 17649.67 472.72 o -3 7 8 2794.09 3643.80 239.62 o 0 7 8 80884.29 72579.41 1462.03 o 3 7 8 6649.44 7733.38 423.44 o -11 8 8 9489.36 10034.74 781.89 o -8 8 8 22696.30 22350.55 862.46 o -5 8 8 39323.63 39904.62 1333.98 o -2 8 8 15127.28 15579.37 542.91 o 1 8 8 15776.59 15053.58 748.10 o -10 9 8 6818.71 8282.54 545.61 o -7 9 8 56216.41 53363.33 1365.28 o -4 9 8 14482.52 13309.04 598.91 o -1 9 8 17117.15 15995.73 680.56 o 2 9 8 23562.70 21523.82 1189.54 o -9 10 8 6443.76 7176.29 508.36 o -6 10 8 31494.49 30995.43 1143.70 o -3 10 8 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