# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 841 in P-1 New: R-3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1181.40 _exptl_crystal_F_000 4752.00 _reflns_d_resolution_high 0.7748 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' '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' 'y+2/3, x+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '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' 'y+1/3, x+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-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' '-y+2/3, -x+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-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' '-y+1/3, -x+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' _cell_length_a 15.6800 _cell_length_b 15.6800 _cell_length_c 33.8480 _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 9793.71 11063.87 382.22 o 0 3 0 328467.25 309050.75 4844.16 o -2 4 0 227773.20 233020.34 3439.45 o -1 5 0 455082.06 461130.47 4910.38 o -3 6 0 115662.70 117630.16 1395.40 o 0 6 0 778710.25 799524.31 19940.41 o -2 7 0 41407.27 42371.84 516.34 o -4 8 0 102573.41 101453.22 927.68 o -1 8 0 7913.66 8840.44 135.14 o -3 9 0 39255.72 36916.30 412.78 o 0 9 0 250568.48 247535.00 5625.79 o -5 10 0 90.88 602.19 186.39 o -2 10 0 21369.44 21859.99 278.60 o -4 11 0 109140.67 105047.07 1296.94 o -1 11 0 31604.45 30782.98 462.18 o -6 12 0 4241.54 3944.35 164.10 o -3 12 0 219332.38 214832.72 2563.22 o 0 12 0 6633.81 7671.56 224.07 o -5 13 0 2026.78 2219.93 113.44 o -2 13 0 32712.25 33263.32 453.45 o -7 14 0 295.58 715.71 140.28 o -4 14 0 1231.66 1419.04 94.11 o -1 14 0 8310.44 8756.23 144.91 o -6 15 0 26561.19 25863.89 276.01 o -3 15 0 14615.38 14983.12 206.30 o 0 15 0 6975.02 7525.87 214.02 o -8 16 0 106055.09 106013.05 1258.09 o -5 16 0 43312.29 43020.51 563.41 o -2 16 0 52557.06 54831.14 820.24 o -7 17 0 26935.68 27491.34 324.96 o -4 17 0 30565.57 30185.80 390.32 o -1 17 0 247.30 434.32 85.92 o -9 18 0 156608.55 154002.91 2213.01 o -6 18 0 9615.40 9494.57 135.57 o -3 18 0 28950.38 27533.55 438.66 o -8 19 0 145.10 300.68 96.47 o -5 19 0 489.64 575.19 90.57 o -10 20 0 3275.06 3219.83 137.50 o -2 3 1 706.31 1113.27 255.84 o -1 4 1 10018.36 13232.68 236.79 o -3 5 1 719371.94 724299.19 8240.59 o -5 6 1 663877.25 651356.44 7207.08 o -2 6 1 841660.69 850971.88 10571.24 o -4 7 1 2561.32 3754.92 150.52 o -1 7 1 320508.28 318274.22 3637.50 o -6 8 1 99601.95 95058.06 1133.28 o -3 8 1 120329.06 116659.55 1102.73 o -8 9 1 40.83 448.18 119.58 o -5 9 1 58116.99 56952.75 569.57 o -2 9 1 10133.98 10227.42 155.71 o -7 10 1 227801.61 220668.94 3006.09 o -4 10 1 726498.44 708838.56 7004.60 o -1 10 1 45315.49 43243.16 656.85 o -9 11 1 109847.25 105325.59 1397.21 o -6 11 1 8327.11 8695.92 110.91 o -3 11 1 88484.08 85573.52 1002.36 o -11 12 1 23446.96 24763.02 359.89 o -8 12 1 122214.34 116938.54 1302.14 o -5 12 1 35357.02 34270.49 342.06 o -2 12 1 194660.91 189823.17 2814.99 o -10 13 1 75002.16 74866.12 802.48 o -7 13 1 61064.97 59817.90 481.33 o -4 13 1 7251.89 7167.50 134.93 o -1 13 1 51336.77 49759.14 822.38 o -12 14 1 5211.67 5331.88 149.78 o -9 14 1 7434.19 7208.52 133.07 o -6 14 1 1526.04 1757.67 104.79 o -3 14 1 7460.97 7788.65 123.00 o -14 15 1 74873.87 74904.30 1154.52 o -11 15 1 9065.32 8401.44 113.54 o -8 15 1 250.94 649.92 91.72 o -5 15 1 6793.60 7254.36 137.09 o -2 15 1 19841.58 20219.53 295.76 o -13 16 1 25029.38 25835.92 377.74 o -10 16 1 3715.26 3883.52 97.33 o -7 16 1 2653.22 3052.14 126.89 o -4 16 1 22853.77 22524.35 353.14 o -1 16 1 23610.04 24253.35 347.87 o -15 17 1 5365.28 5286.42 88.55 o -12 17 1 90.71 255.83 87.76 o -9 17 1 976.74 1521.38 103.46 o -6 17 1 5477.74 6107.39 143.04 o -3 17 1 1930.07 1743.63 82.46 o -17 18 1 151.78 225.09 169.13 o -14 18 1 2660.49 2564.95 86.15 o -11 18 1 1305.89 1665.30 98.54 o -8 18 1 6131.01 6676.24 141.53 o -5 18 1 357.69 538.42 89.21 o -2 18 1 72.13 271.38 86.98 o -13 19 1 5163.51 4958.33 114.02 o -10 19 1 3398.78 3418.87 93.36 o -7 19 1 4312.31 4344.26 110.93 o -4 19 1 47825.02 45990.58 832.05 o -12 20 1 2479.67 2572.01 93.73 o -9 20 1 77.73 216.46 86.49 o -2 2 2 353940.59 345202.75 3909.61 o -1 3 2 1551.15 1878.72 230.99 o -3 4 2 464896.00 454760.09 5990.63 o 0 4 2 215038.75 228048.14 6431.72 o -2 5 2 2978.92 5380.50 188.44 o -4 6 2 83325.12 77714.28 1003.51 o -1 6 2 447560.78 433633.06 4632.02 o -6 7 2 99453.09 100864.95 1200.22 o -3 7 2 38472.12 38922.12 457.68 o 0 7 2 497.37 789.13 211.60 o -8 8 2 288640.00 299000.59 7811.49 o -5 8 2 8575.99 8829.65 157.05 o -2 8 2 41960.39 41360.57 447.40 o -7 9 2 3723.12 3824.21 113.36 o -4 9 2 113832.82 112863.63 1001.30 o -1 9 2 22476.32 23540.12 399.87 o -9 10 2 173411.03 170646.52 2620.87 o -6 10 2 152471.55 151982.89 1816.24 o -3 10 2 22832.84 22386.83 286.28 o 0 10 2 1713.89 2184.02 145.26 o -11 11 2 2394.80 3217.40 148.02 o -8 11 2 192459.34 183123.58 2159.05 o -5 11 2 333.00 920.25 116.17 o -2 11 2 253682.34 238954.16 2905.40 o -10 12 2 156273.44 151310.44 2099.18 o -7 12 2 23469.27 22148.78 263.85 o -4 12 2 97729.95 92951.80 1157.26 o -1 12 2 87656.09 84280.62 1169.19 o -12 13 2 13357.15 13828.23 179.74 o -9 13 2 788.95 1058.94 98.89 o -6 13 2 7472.29 7620.33 178.81 o -3 13 2 9934.29 9248.53 165.49 o 0 13 2 17146.42 16631.65 374.32 o -14 14 2 195548.86 199046.98 4003.88 o -11 14 2 40557.70 41281.34 500.02 o -8 14 2 90074.49 86225.82 1115.72 o -5 14 2 4293.80 4274.71 99.55 o -2 14 2 7118.30 7016.36 148.74 o -13 15 2 22.26 304.25 79.37 o -10 15 2 88852.46 87437.62 932.28 o -7 15 2 30208.23 29325.53 382.68 o -4 15 2 1314.07 1492.99 87.07 o -1 15 2 37335.60 37446.84 565.05 o -15 16 2 22.08 138.60 79.20 o -12 16 2 3858.60 3869.97 94.71 o -9 16 2 2693.79 2776.47 94.08 o -6 16 2 10858.13 11014.98 178.91 o -3 16 2 16941.17 17347.80 252.96 o 0 16 2 18541.99 17821.55 478.44 o -17 17 2 3554.67 3073.05 113.13 o -14 17 2 31496.32 32447.59 526.99 o -11 17 2 1476.52 1871.95 95.13 o -8 17 2 72119.27 71218.19 856.56 o -5 17 2 30078.60 29706.48 318.30 o -2 17 2 5904.41 5598.00 127.77 o -16 18 2 11376.18 11804.63 211.68 o -13 18 2 3992.57 4045.65 87.14 o -10 18 2 40969.18 42191.25 380.89 o -7 18 2 3411.70 3961.83 94.18 o -4 18 2 21577.38 20902.50 366.06 o -15 19 2 84.23 351.33 87.48 o -12 19 2 631.05 906.16 99.14 o -9 19 2 17906.15 17226.11 283.67 o -6 19 2 8876.08 8935.98 149.94 o -11 20 2 23522.46 22524.65 395.92 o -8 20 2 2252.89 2303.91 95.68 o -1 2 3 208964.86 214317.30 4305.99 o -2 4 3 458873.34 461043.91 5506.66 o -4 5 3 913488.38 863765.31 13034.13 o -1 5 3 38849.88 34763.45 435.19 o -3 6 3 39.85 391.84 154.25 o -5 7 3 21545.47 20516.32 284.36 o -2 7 3 692165.88 703679.50 8220.09 o -7 8 3 3762.82 3613.74 124.06 o -4 8 3 131332.66 133961.89 1278.36 o -1 8 3 70.51 501.28 125.03 o -6 9 3 6615.45 6578.35 127.82 o -3 9 3 26099.08 26872.46 270.11 o -8 10 3 34436.03 34073.00 406.77 o -5 10 3 183101.42 180386.14 1404.60 o -2 10 3 24754.30 23601.09 278.00 o -10 11 3 5146.11 6040.80 217.72 o -7 11 3 6343.12 6598.59 140.17 o -4 11 3 299456.41 286404.56 3234.85 o -1 11 3 49582.45 49179.49 637.56 o -9 12 3 504.46 1241.36 108.72 o -6 12 3 11997.77 11754.45 175.11 o -3 12 3 42197.80 41096.38 522.59 o -11 13 3 2271.89 2839.31 92.69 o -8 13 3 119841.51 116618.77 1026.16 o -5 13 3 100.14 461.76 101.96 o -2 13 3 100143.92 97871.39 1369.82 o -13 14 3 53921.39 53212.84 791.08 o -10 14 3 93394.16 90508.79 1075.22 o -7 14 3 139210.89 137973.41 1065.97 o -4 14 3 246.28 554.20 96.49 o -1 14 3 25091.00 25585.20 419.29 o -12 15 3 10717.63 11680.11 141.53 o -9 15 3 19974.97 20713.25 296.79 o -6 15 3 1707.87 1877.93 112.35 o -3 15 3 13776.56 14055.52 239.60 o -14 16 3 24094.63 24307.57 316.51 o -11 16 3 121390.30 122014.68 1387.38 o -8 16 3 773.38 1191.34 108.98 o -5 16 3 143250.25 143889.03 2078.06 o -2 16 3 375.41 635.61 84.68 o -16 17 3 1555.77 1577.65 79.49 o -13 17 3 6172.92 6647.34 127.47 o -10 17 3 388.71 512.21 85.87 o -7 17 3 4373.54 4299.93 111.44 o -4 17 3 3170.24 3763.79 92.74 o -1 17 3 228.08 361.03 80.52 o -15 18 3 6898.09 6735.72 143.74 o -12 18 3 16011.02 15266.07 215.76 o -9 18 3 4083.11 4435.51 98.22 o -6 18 3 27079.47 27761.42 485.11 o -3 18 3 674.71 707.14 82.93 o -14 19 3 2741.77 3071.79 114.66 o -11 19 3 4021.51 3896.50 93.97 o -8 19 3 6830.26 6459.65 156.65 o -5 19 3 10071.73 10028.46 159.48 o -10 20 3 27130.91 25472.06 375.31 o -1 1 4 4329.48 4856.56 403.98 o 0 2 4 2968.23 3893.11 362.87 o -2 3 4 46579.03 52077.85 698.82 o -4 4 4 105821.98 100929.22 861.83 o -1 4 4 20258.37 20553.40 343.16 o -3 5 4 294997.03 287444.47 3781.95 o 0 5 4 151848.19 151954.78 3688.19 o -5 6 4 112627.00 113181.06 1385.17 o -2 6 4 1541.54 2533.72 165.21 o -7 7 4 12072.51 14245.63 205.69 o -4 7 4 109694.98 106659.59 1171.81 o -1 7 4 97426.18 95118.78 1219.91 o -6 8 4 55974.04 56069.86 647.87 o -3 8 4 322654.03 318643.56 3342.91 o 0 8 4 338894.56 339260.28 7558.52 o -8 9 4 634582.50 618571.50 6607.76 o -5 9 4 8341.83 8914.45 147.13 o -2 9 4 26488.19 26507.30 345.51 o -10 10 4 134859.28 128900.33 3182.05 o -7 10 4 268653.53 257598.84 2798.02 o -4 10 4 131042.67 130018.00 1182.82 o -1 10 4 274350.41 269948.50 3575.40 o -9 11 4 11867.37 11287.40 144.82 o -6 11 4 8345.79 8268.10 125.11 o -3 11 4 29012.38 28043.44 328.04 o 0 11 4 173493.86 169176.05 3365.02 o -11 12 4 73279.30 73670.66 1163.87 o -8 12 4 1001.79 1066.73 102.07 o -5 12 4 2518.76 2684.28 105.10 o -2 12 4 61711.34 62068.28 921.19 o -13 13 4 2408.41 2629.64 131.96 o -10 13 4 9387.15 9612.22 142.41 o -7 13 4 14963.75 15396.69 205.51 o -4 13 4 18170.75 18450.35 193.75 o -1 13 4 44169.01 42672.49 516.00 o -12 14 4 860.92 939.67 89.63 o -9 14 4 190478.50 187626.72 1871.66 o -6 14 4 47378.26 48439.34 504.90 o -3 14 4 8050.34 7880.36 155.24 o 0 14 4 51017.66 53431.38 1151.35 o -14 15 4 116525.20 116499.30 1708.48 o -11 15 4 5026.92 4887.06 98.98 o -8 15 4 9754.04 10307.69 142.81 o -5 15 4 1947.77 2144.75 102.48 o -2 15 4 19358.96 18828.44 310.94 o -16 16 4 6230.85 6760.10 136.08 o -13 16 4 2930.25 3235.46 84.69 o -10 16 4 644.67 935.21 85.22 o -7 16 4 11975.34 11942.38 144.57 o -4 16 4 28893.93 30591.40 425.78 o -1 16 4 2409.23 2657.28 88.69 o -15 17 4 609.40 747.45 80.48 o -12 17 4 21529.97 21910.35 295.19 o -9 17 4 1449.24 1615.09 95.20 o -6 17 4 27803.87 28132.87 351.97 o -3 17 4 2854.31 2854.44 104.31 o 0 17 4 69888.12 65057.04 1223.05 o -14 18 4 137.00 376.72 80.41 o -11 18 4 5213.22 4835.93 89.71 o -8 18 4 1397.90 1638.94 94.00 o -5 18 4 13247.72 12783.77 196.47 o -2 18 4 5347.81 5082.77 123.66 o -13 19 4 19.33 193.27 87.08 o -10 19 4 6.19 167.38 92.59 o -7 19 4 601.48 695.49 96.44 o -4 19 4 14141.26 13768.63 250.17 o -12 20 4 5502.96 5043.56 101.05 o -9 20 4 4235.89 3883.28 92.40 o -1 3 5 694291.06 678429.50 10766.85 o -3 4 5 401252.84 407869.94 4047.10 o -2 5 5 442194.78 450443.50 6333.18 o -4 6 5 116343.11 109064.33 1532.29 o -1 6 5 132126.28 133251.59 2152.70 o -6 7 5 99181.84 97453.04 1323.57 o -3 7 5 100637.27 107300.20 1038.06 o -5 8 5 138523.25 140489.34 1711.55 o -2 8 5 28095.94 27148.07 338.91 o -7 9 5 6189.04 6047.37 121.57 o -4 9 5 33.72 517.35 119.25 o -1 9 5 821.54 1137.49 104.78 o -9 10 5 15423.23 13893.26 202.17 o -6 10 5 96864.85 97232.09 1216.55 o -3 10 5 103606.55 102200.18 1457.06 o -8 11 5 72291.00 69221.78 963.17 o -5 11 5 120395.44 117975.41 1210.82 o -2 11 5 1511.21 1818.92 98.44 o -10 12 5 108018.04 106410.88 1455.84 o -7 12 5 1472.30 1268.92 100.14 o -4 12 5 31494.41 31099.51 418.35 o -1 12 5 23600.03 24312.12 336.60 o -12 13 5 43338.00 43508.85 562.97 o -9 13 5 12196.74 11898.47 162.66 o -6 13 5 182414.84 178074.09 1492.48 o -3 13 5 8641.00 8764.39 145.29 o -11 14 5 2968.05 2703.59 93.51 o -8 14 5 56663.65 54757.22 497.72 o -5 14 5 16954.45 16425.68 301.35 o -2 14 5 8846.04 9364.68 193.92 o -13 15 5 7384.12 7689.17 144.95 o -10 15 5 168985.64 165880.63 1694.55 o -7 15 5 67067.44 64949.27 754.87 o -4 15 5 82217.32 84748.85 1404.96 o -1 15 5 36956.12 38697.35 550.67 o -15 16 5 14162.59 14743.78 265.76 o -12 16 5 37204.27 37629.95 483.82 o -9 16 5 5592.10 5594.03 110.40 o -6 16 5 145637.98 144532.44 2026.71 o -3 16 5 20326.65 20093.08 332.38 o -14 17 5 140.87 330.09 81.61 o -11 17 5 24291.66 22545.23 221.58 o -8 17 5 1496.16 1632.84 92.74 o -5 17 5 4511.25 4588.12 93.77 o -2 17 5 747.31 1040.26 82.83 o -16 18 5 896.44 960.81 86.32 o -13 18 5 19075.25 19702.93 290.13 o -10 18 5 2425.47 2537.45 96.29 o -7 18 5 15248.86 15331.20 275.36 o -4 18 5 1009.28 1499.87 105.42 o -15 19 5 10111.52 10235.43 199.42 o -12 19 5 79031.07 73460.09 771.61 o -9 19 5 25.03 131.12 99.03 o -6 19 5 42294.21 40695.84 806.82 o -11 20 5 8469.12 8204.32 138.17 o 0 0 6 77679.38 95896.91 1432.16 o -1 2 6 13944.35 12614.79 277.33 o -3 3 6 272893.16 266388.69 3349.78 o 0 3 6 96309.84 96806.02 1279.76 o -2 4 6 190886.59 182604.64 3393.23 o -4 5 6 174254.73 177687.39 1864.79 o -1 5 6 156021.05 165330.69 2400.00 o -6 6 6 149798.83 146614.39 1738.71 o -3 6 6 15883.81 17301.53 200.50 o 0 6 6 591358.63 607461.19 11947.34 o -5 7 6 130817.16 137450.47 2084.07 o -2 7 6 301310.91 308255.84 4188.49 o -7 8 6 122.80 583.31 116.64 o -4 8 6 4898.42 5485.15 144.67 o -1 8 6 40094.02 38860.25 730.22 o -9 9 6 368947.81 375939.28 9611.06 o -6 9 6 354821.88 341275.03 4254.71 o -3 9 6 39724.64 40625.80 531.86 o 0 9 6 665077.88 672568.81 12763.63 o -8 10 6 38986.92 37073.33 392.52 o -5 10 6 229.59 702.57 119.10 o -2 10 6 20899.79 21438.12 358.84 o -10 11 6 6455.77 6224.40 115.60 o -7 11 6 9300.99 9566.20 152.65 o -4 11 6 207473.89 199414.30 2131.25 o -1 11 6 247.49 664.54 91.98 o -12 12 6 235122.25 233351.70 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