# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_bobshannonite _shelx_title ' H1102 in C-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1364.64 _exptl_crystal_F_000 3420.64 _reflns_d_resolution_high 0.7090 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, y+1/2, z' '-x, -y, -z' '-x+1/2, -y+1/2, -z' _cell_length_a 10.8390 _cell_length_b 13.9124 _cell_length_c 20.9821 _cell_angle_alpha 89.991 _cell_angle_beta 95.047 _cell_angle_gamma 89.998 _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 3.07 9.28 8.45 o 4 0 0 88699.25 102462.66 1988.93 o 6 0 0 56.19 64.85 36.42 o 8 0 0 949944.88 748799.56 25739.93 o 10 0 0 28.72 57.02 18.28 o 12 0 0 26847.36 26884.15 625.36 o 14 0 0 17.75 42.02 24.15 o -15 1 0 244.30 275.50 36.18 o -13 1 0 2355.06 2312.41 72.33 o -11 1 0 1421.13 1459.69 50.68 o -9 1 0 4197.87 3759.25 90.97 o -7 1 0 23668.18 22317.60 587.78 o -5 1 0 296.56 400.45 13.56 o -3 1 0 42359.96 38191.14 670.85 o -1 1 0 18214.92 13517.15 257.81 o 3 1 0 42070.61 37697.71 653.87 o 5 1 0 298.62 356.34 15.17 o 7 1 0 23506.29 21866.32 433.09 o 9 1 0 4226.88 3923.24 104.44 o 11 1 0 1412.00 1282.36 43.59 o 13 1 0 2371.28 2480.97 167.12 o 15 1 0 242.72 250.24 38.16 o -14 2 0 2293.31 2064.46 81.24 o -12 2 0 5.89 -7.28 14.99 o -10 2 0 48.98 58.37 20.60 o -8 2 0 3.31 0.00 7.89 o -6 2 0 23777.95 24486.34 468.55 o -4 2 0 2.64 -0.92 4.20 o -2 2 0 109921.73 119091.42 1867.86 o 0 2 0 0.22 13.77 8.47 o 2 2 0 109979.14 117525.03 1835.49 o 4 2 0 2.65 3.50 4.66 o 6 2 0 23755.05 24087.48 462.27 o 8 2 0 3.30 1.74 9.55 o 10 2 0 48.87 114.19 17.72 o 12 2 0 5.93 -11.83 15.87 o 14 2 0 2302.09 1989.58 86.78 o -15 3 0 1873.75 1812.13 92.19 o -13 3 0 1213.54 1256.61 49.21 o -11 3 0 220.10 232.63 22.98 o -9 3 0 58.68 40.13 10.94 o -7 3 0 261.66 284.09 14.29 o -5 3 0 382.32 393.05 11.79 o -3 3 0 1727.08 1464.61 65.33 o -1 3 0 3053.36 2538.00 275.97 o 1 3 0 3032.57 2502.04 93.70 o 3 3 0 1739.08 1484.13 114.23 o 5 3 0 380.08 396.83 13.88 o 7 3 0 263.40 262.25 13.23 o 9 3 0 58.97 61.09 12.55 o 11 3 0 221.62 235.77 30.50 o 13 3 0 1205.27 1156.12 52.06 o 15 3 0 1886.44 2055.68 143.48 o -14 4 0 1.89 67.10 25.18 o -12 4 0 39427.48 40156.67 871.15 o -10 4 0 14.30 25.98 27.85 o -8 4 0 23624.96 27169.16 533.04 o -6 4 0 12.82 -2.34 7.10 o -4 4 0 320092.09 387511.38 6664.84 o -2 4 0 24.59 13.46 3.11 o 0 4 0 63941.34 74394.15 1143.05 o 2 4 0 24.51 12.47 17.26 o 4 4 0 320075.66 386072.31 5713.56 o 6 4 0 12.83 0.46 24.08 o 8 4 0 23620.31 27103.41 562.80 o 10 4 0 14.40 39.56 52.16 o 12 4 0 39425.90 40295.47 952.33 o 14 4 0 1.89 25.67 68.51 o -13 5 0 4297.24 4138.84 121.33 o -11 5 0 10377.19 10285.56 244.52 o -9 5 0 15804.46 15292.90 393.44 o -7 5 0 6082.10 5979.61 265.00 o -5 5 0 92091.88 87414.58 2612.94 o -3 5 0 148012.00 148718.31 8210.43 o -1 5 0 26472.01 23795.63 479.85 o 1 5 0 26654.74 23582.42 1948.75 o 3 5 0 147006.02 150726.38 2346.17 o 5 5 0 92730.98 90877.13 4000.77 o 7 5 0 6040.96 5680.55 143.47 o 9 5 0 15914.06 16181.78 552.64 o 11 5 0 10306.56 9471.47 324.57 o 13 5 0 4326.82 4329.22 362.46 o -14 6 0 614.39 736.24 94.47 o -12 6 0 4.14 -15.16 17.53 o -10 6 0 416.13 351.42 24.23 o -8 6 0 0.96 10.75 11.29 o -6 6 0 7443.81 7688.78 154.27 o -4 6 0 15.89 36.99 6.69 o -2 6 0 1594.95 1516.05 30.03 o 0 6 0 3.21 5.57 4.22 o 2 6 0 1598.45 1507.08 27.22 o 4 6 0 15.98 72.97 53.95 o 6 6 0 7446.05 7717.84 155.07 o 8 6 0 0.96 11.15 9.08 o 10 6 0 418.13 333.75 48.77 o 12 6 0 4.11 -19.69 19.69 o 14 6 0 612.80 678.58 164.07 o -13 7 0 549.09 622.15 42.53 o -11 7 0 750.08 691.25 35.64 o -9 7 0 762.59 772.00 30.92 o -7 7 0 100.02 155.06 21.69 o -5 7 0 22105.67 21933.32 455.95 o -3 7 0 12575.82 11830.05 201.15 o -1 7 0 15731.83 14919.49 960.79 o 1 7 0 15624.51 14672.83 209.56 o 3 7 0 12662.77 12113.33 690.42 o 5 7 0 21956.87 20788.33 366.10 o 7 7 0 99.77 157.49 12.80 o 9 7 0 757.47 646.37 35.47 o 11 7 0 754.85 707.01 56.74 o 13 7 0 545.84 662.35 44.60 o -12 8 0 25455.53 24939.93 630.85 o -10 8 0 22.09 26.01 13.73 o -8 8 0 312457.63 339244.75 6519.95 o -6 8 0 14.39 6.51 8.89 o -4 8 0 30748.51 34259.77 601.50 o -2 8 0 14.52 8.25 5.64 o 0 8 0 1862255.38 1495119.63 30774.63 o 2 8 0 14.59 18.79 14.61 o 4 8 0 30787.84 35150.33 542.92 o 6 8 0 14.49 7.75 20.42 o 8 8 0 312581.22 339609.03 6134.02 o 10 8 0 22.03 32.28 37.56 o 12 8 0 25436.64 25630.00 609.03 o -13 9 0 5217.21 4764.45 150.50 o -11 9 0 4672.18 4881.34 150.72 o -9 9 0 25564.70 24818.83 864.51 o -7 9 0 96600.64 98041.36 2086.91 o -5 9 0 16076.79 17411.27 463.80 o -3 9 0 69750.70 65919.78 4668.15 o -1 9 0 157841.97 158063.53 2726.49 o 1 9 0 158933.58 159581.83 9109.95 o 3 9 0 69275.95 68430.44 1013.85 o 5 9 0 16188.22 18302.28 959.70 o 7 9 0 95946.27 95140.21 3830.99 o 9 9 0 25742.74 26414.75 1560.64 o 11 9 0 4640.81 4258.32 128.24 o 13 9 0 5253.38 5514.75 391.25 o -12 10 0 3.29 1.35 18.22 o -10 10 0 26.85 78.07 19.04 o -8 10 0 3.18 -2.40 13.10 o -6 10 0 3676.70 4231.57 98.69 o -4 10 0 4.98 10.41 9.53 o -2 10 0 45971.70 45835.19 1337.32 o 0 10 0 18.90 37.52 12.36 o 2 10 0 46015.14 45849.34 729.71 o 4 10 0 4.98 7.67 6.94 o 6 10 0 3671.86 4211.96 87.54 o 8 10 0 3.16 10.99 13.33 o 10 10 0 26.93 89.13 23.40 o 12 10 0 3.28 -1.74 30.40 o -11 11 0 1294.59 1367.56 49.84 o -9 11 0 5584.83 5411.06 126.26 o -7 11 0 10687.55 9746.29 218.13 o -5 11 0 7088.20 7187.93 352.30 o -3 11 0 47.03 53.29 9.31 o -1 11 0 55399.16 53187.30 2924.38 o 1 11 0 55021.07 51913.69 1130.84 o 3 11 0 46.73 67.32 10.86 o 5 11 0 7040.10 6733.55 175.12 o 7 11 0 10761.88 10552.85 834.88 o 9 11 0 5548.32 5127.07 150.74 o 11 11 0 1303.51 1421.70 65.47 o -12 12 0 4909.56 4813.60 123.01 o -10 12 0 3.90 15.83 20.28 o -8 12 0 3919.28 3772.00 94.90 o -6 12 0 2.61 17.24 25.31 o -4 12 0 12367.31 12434.95 258.97 o -2 12 0 9.82 -4.82 10.95 o 0 12 0 14204.96 13440.08 246.27 o 2 12 0 9.87 12.12 10.51 o 4 12 0 12360.30 12694.10 253.44 o 6 12 0 2.59 68.64 28.70 o 8 12 0 3915.33 3797.31 112.37 o 10 12 0 3.91 13.19 70.44 o 12 12 0 4911.79 4918.87 198.31 o -11 13 0 7419.77 7285.94 184.62 o -9 13 0 16789.89 15689.69 373.14 o -7 13 0 25030.72 23762.35 837.66 o -5 13 0 61909.23 59523.16 2626.48 o -3 13 0 59897.87 59730.18 2264.27 o -1 13 0 59510.57 58822.46 2572.68 o 1 13 0 59921.63 59795.03 2054.84 o 3 13 0 59490.44 61368.77 1396.46 o 5 13 0 62339.55 61555.25 5567.17 o 7 13 0 24860.96 24427.32 2020.52 o 9 13 0 16906.52 16762.17 1188.96 o 11 13 0 7369.61 6687.88 266.11 o -10 14 0 14866.86 15046.13 384.44 o -8 14 0 3.48 8.22 20.08 o -6 14 0 33432.78 34231.92 751.71 o -4 14 0 2.17 9.31 14.94 o -2 14 0 94235.13 99148.50 2063.84 o 0 14 0 48.42 47.46 11.40 o 2 14 0 94238.29 100211.44 1678.77 o 4 14 0 2.15 10.00 15.50 o 6 14 0 33455.90 34642.96 837.23 o 8 14 0 3.48 10.02 25.98 o 10 14 0 14877.54 15352.43 437.86 o -9 15 0 466.30 453.49 40.49 o -7 15 0 1048.82 880.41 48.19 o -5 15 0 9609.54 9202.09 219.11 o -3 15 0 15263.50 14342.61 404.18 o -1 15 0 6304.26 6476.43 185.39 o 1 15 0 6261.26 6327.48 128.62 o 3 15 0 15367.82 14762.37 913.65 o 5 15 0 9545.07 9457.75 663.60 o 7 15 0 1054.79 952.92 95.42 o 9 15 0 463.14 488.34 70.74 o -8 16 0 43177.28 42030.46 1025.81 o -6 16 0 3.93 -5.23 17.89 o -4 16 0 47429.15 50710.04 1179.21 o -2 16 0 9.79 17.35 14.16 o 0 16 0 157185.72 157269.08 2763.14 o 2 16 0 9.86 6.42 16.13 o 4 16 0 47395.13 51283.04 1131.23 o 6 16 0 3.92 -19.45 19.45 o 8 16 0 43230.73 43364.74 1038.97 o -7 17 0 22234.15 22206.19 554.27 o -5 17 0 11355.28 11171.37 412.65 o -3 17 0 37337.53 36652.73 992.54 o -1 17 0 37191.22 36058.49 1409.14 o 1 17 0 37448.05 36575.91 1357.64 o 3 17 0 37084.47 36150.29 2219.05 o 5 17 0 11434.01 11339.24 829.30 o 7 17 0 22083.62 22796.94 1323.17 o -6 18 0 6235.34 6859.51 210.31 o -4 18 0 17.88 -3.34 37.54 o -2 18 0 799.63 952.01 46.17 o 0 18 0 74.78 116.26 44.81 o 2 18 0 795.08 856.28 47.91 o 4 18 0 17.94 62.08 27.66 o 6 18 0 6230.97 7049.93 282.91 o -3 19 0 310.30 342.86 29.05 o -1 19 0 9424.83 9203.62 190.22 o 1 19 0 9360.47 8677.96 451.31 o 3 19 0 312.24 316.84 66.97 o -3 -19 1 680.68 586.03 74.19 o -1 -19 1 3550.32 3497.96 97.84 o 1 -19 1 1357.35 1343.62 77.15 o 3 -19 1 98.34 109.70 21.86 o -6 -18 1 21.29 0.56 23.11 o -4 -18 1 67511.71 72078.66 1990.71 o -2 -18 1 0.11 11.98 21.28 o 0 -18 1 67289.81 71345.16 1569.17 o 2 -18 1 11.26 10.93 17.72 o 4 -18 1 14789.42 15607.54 353.13 o -7 -17 1 27661.17 27436.21 1716.30 o -5 -17 1 17837.83 18041.09 1031.68 o -3 -17 1 42686.01 42117.17 2948.87 o -1 -17 1 22770.71 22467.12 1420.38 o 1 -17 1 18037.56 17975.11 331.37 o 3 -17 1 16544.03 15711.34 497.35 o 5 -17 1 7105.10 6789.28 262.76 o 7 -17 1 3774.76 3593.41 125.93 o -8 -16 1 27.90 1.83 29.25 o -6 -16 1 1348.97 1277.52 56.58 o -4 -16 1 30.15 29.28 19.50 o -2 -16 1 715.14 1053.33 41.94 o 0 -16 1 6.83 11.66 21.08 o 2 -16 1 226.38 135.81 17.17 o 4 -16 1 5.69 11.80 24.74 o 6 -16 1 1069.48 1024.75 65.06 o 8 -16 1 8.75 -3.24 25.98 o -9 -15 1 579.93 604.67 50.49 o -7 -15 1 8474.24 8119.42 628.61 o -5 -15 1 20413.92 19810.44 1530.92 o -3 -15 1 11991.55 12049.46 562.68 o -1 -15 1 1738.85 1838.17 49.34 o 1 -15 1 3529.66 3350.16 103.09 o 3 -15 1 5245.80 5017.99 273.48 o 5 -15 1 30.87 69.17 19.62 o 7 -15 1 2135.86 2136.49 166.39 o 9 -15 1 289.78 268.41 33.69 o -10 -14 1 17.55 19.52 63.10 o -8 -14 1 16321.61 17052.43 419.06 o -6 -14 1 6.23 40.32 24.12 o -4 -14 1 356.66 293.44 42.42 o -2 -14 1 25.52 35.92 38.27 o 0 -14 1 6996.43 6995.27 145.55 o 2 -14 1 12.74 2.35 12.29 o 4 -14 1 2561.94 2928.83 82.26 o 6 -14 1 1.38 -15.22 15.22 o 8 -14 1 6913.66 6667.86 186.03 o 10 -14 1 2.35 5.51 21.54 o -11 -13 1 10232.43 10630.88 784.31 o -9 -13 1 46468.52 45209.43 3678.26 o -7 -13 1 37805.32 36925.94 2529.82 o -5 -13 1 87546.16 87299.34 5524.21 o -3 -13 1 56678.88 58486.86 2499.39 o -1 -13 1 42956.84 43314.16 1419.38 o 1 -13 1 48169.22 49682.90 1903.48 o 3 -13 1 40777.64 41888.05 2328.76 o 5 -13 1 16083.16 16030.62 576.12 o 7 -13 1 5653.54 5575.86 138.80 o 9 -13 1 2092.46 2228.46 66.26 o 11 -13 1 4085.14 4034.65 276.63 o -12 -12 1 2.18 -24.02 29.72 o -10 -12 1 3225.67 3214.38 195.29 o -8 -12 1 32.79 19.68 18.55 o -6 -12 1 290331.38 300330.97 8160.04 o -4 -12 1 14.85 25.07 23.17 o -2 -12 1 12039.22 11953.54 224.63 o 0 -12 1 25.62 13.81 10.34 o 2 -12 1 164831.25 172466.91 3564.39 o 4 -12 1 15.37 8.99 12.10 o 6 -12 1 66794.05 66707.18 1324.02 o 8 -12 1 1.45 1.76 15.15 o 10 -12 1 27102.85 26698.37 557.13 o -11 -11 1 357.67 237.59 33.53 o -9 -11 1 19299.90 19263.46 1096.20 o -7 -11 1 21929.09 21779.64 1397.15 o -5 -11 1 14194.42 14777.38 1017.27 o -3 -11 1 116.53 133.23 11.57 o -1 -11 1 32295.96 30984.98 1094.90 o 1 -11 1 18921.89 18209.31 357.17 o 3 -11 1 285.56 207.89 23.82 o 5 -11 1 78.55 90.46 27.52 o 7 -11 1 270.78 241.79 27.45 o 9 -11 1 3003.17 2812.63 77.04 o 11 -11 1 3229.84 3123.51 157.04 o -12 -10 1 350.49 410.47 41.23 o -10 -10 1 0.49 -2.21 19.77 o -8 -10 1 11523.58 12165.72 245.67 o -6 -10 1 12.95 1.24 10.72 o -4 -10 1 28536.51 29838.78 470.26 o -2 -10 1 17.91 9.06 13.78 o 0 -10 1 32974.96 32547.85 546.61 o 2 -10 1 6.14 -3.17 11.30 o 4 -10 1 3655.34 3401.50 78.69 o 6 -10 1 3.44 11.21 11.80 o 8 -10 1 705.80 761.03 32.42 o 10 -10 1 4.18 -0.99 17.05 o 12 -10 1 1580.22 1708.58 71.89 o -13 -9 1 10596.58 9341.03 295.61 o -11 -9 1 32941.28 33027.43 1169.79 o -9 -9 1 25740.17 24959.46 637.34 o -7 -9 1 141858.42 146819.81 5648.04 o -5 -9 1 20189.22 21283.35 362.84 o -3 -9 1 72401.16 72807.31 2520.30 o -1 -9 1 111937.84 111282.64 1636.27 o 1 -9 1 97092.44 93730.07 4504.70 o 3 -9 1 29116.04 28421.83 574.71 o 5 -9 1 12178.04 13040.26 352.79 o 7 -9 1 16945.47 15719.84 365.38 o 9 -9 1 13852.54 13790.77 527.56 o 11 -9 1 941.10 870.77 41.61 o 13 -9 1 2485.08 2603.80 90.94 o -12 -8 1 15.37 19.80 70.81 o -10 -8 1 25944.92 28068.10 671.52 o -8 -8 1 2.45 2.55 13.49 o -6 -8 1 12496.89 14802.49 250.21 o -4 -8 1 20.84 -4.84 20.91 o -2 -8 1 13196.21 14553.26 290.07 o 0 -8 1 29.26 13.31 15.70 o 2 -8 1 17229.63 17778.56 284.90 o 4 -8 1 18.68 46.58 19.93 o 6 -8 1 19391.10 21078.04 388.59 o 8 -8 1 3.38 19.05 17.86 o 10 -8 1 13975.96 13797.34 321.85 o 12 -8 1 2.27 11.95 21.68 o -13 -7 1 2400.27 2443.50 180.11 o -11 -7 1 4217.10 3768.61 114.94 o -9 -7 1 2974.19 3106.94 90.58 o -7 -7 1 2094.26 2125.16 49.41 o -5 -7 1 41639.95 42174.37 1495.28 o -3 -7 1 9807.75 9244.90 147.17 o -1 -7 1 4489.21 4459.44 248.93 o 1 -7 1 4440.48 4138.92 67.56 o 3 -7 1 2675.20 2456.40 217.09 o 5 -7 1 223.12 253.59 14.30 o 7 -7 1 2713.43 2709.67 114.87 o 9 -7 1 2374.41 2315.85 64.06 o 11 -7 1 2578.19 2672.32 118.12 o 13 -7 1 6702.84 6285.40 175.31 o -14 -6 1 0.71 7.56 24.16 o -12 -6 1 20681.06 21325.51 516.83 o -10 -6 1 3.49 5.33 14.95 o -8 -6 1 52361.16 55965.13 1090.43 o -6 -6 1 2.68 11.31 10.01 o -4 -6 1 166894.11 187305.64 2897.72 o -2 -6 1 1.96 3.78 3.99 o 0 -6 1 11060.96 9391.23 147.76 o 2 -6 1 6.82 3.77 3.63 o 4 -6 1 31014.48 33205.28 562.66 o 6 -6 1 6.88 5.36 7.63 o 8 -6 1 8113.85 7784.23 177.91 o 10 -6 1 3.93 -4.87 12.52 o 12 -6 1 23148.24 23749.67 561.14 o 14 -6 1 5.45 -14.80 25.03 o -13 -5 1 30475.48 28675.28 1376.59 o -11 -5 1 9520.89 9467.23 458.05 o -9 -5 1 44501.32 41640.02 1208.49 o -7 -5 1 4816.09 4934.81 94.79 o -5 -5 1 122234.87 121266.13 1997.09 o -3 -5 1 149643.48 151065.03 8261.24 o -1 -5 1 19873.08 17563.79 252.23 o 1 -5 1 20380.31 18289.82 1923.02 o 3 -5 1 94232.46 93275.20 1731.76 o 5 -5 1 25194.47 23978.09 443.77 o 7 -5 1 5354.38 5289.73 121.52 o 9 -5 1 1377.80 1410.54 43.03 o 11 -5 1 8791.76 8315.31 213.03 o 13 -5 1 3414.27 3414.41 172.15 o -14 -4 1 149728.67 155154.16 3584.70 o -12 -4 1 26.25 49.59 41.81 o -10 -4 1 52833.73 55597.66 1306.69 o -8 -4 1 32.45 25.59 13.23 o -6 -4 1 1794217.88 1475187.25 37641.04 o -4 -4 1 48.49 7.37 10.40 o -2 -4 1 156212.38 187399.31 4668.38 o 0 -4 1 23.94 39.49 21.60 o 2 -4 1 1308115.75 1128851.63 20536.83 o 4 -4 1 29.90 68.63 22.09 o 6 -4 1 133680.58 138959.02 2642.11 o 8 -4 1 29.57 23.44 14.30 o 10 -4 1 45879.70 48491.76 946.09 o 12 -4 1 0.89 42.26 21.55 o 14 -4 1 70196.64 71234.02 1638.44 o -15 -3 1 85.37 116.90 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