# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_h3new _shelx_title ' h3 hejtmanite in C-1 holotype' _shelx_refln_list_code 4 _shelx_F_calc_maximum 836.44 _exptl_crystal_F_000 1885.76 _reflns_d_resolution_high 0.7077 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 10.7163 _cell_length_b 13.7950 _cell_length_c 11.7775 _cell_angle_alpha 90.067 _cell_angle_beta 112.239 _cell_angle_gamma 90.029 _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 59.04 115.63 13.45 o 4 0 0 35952.91 34401.95 333.40 o 6 0 0 41951.93 43987.71 442.24 o 8 0 0 104862.55 106517.52 975.18 o 10 0 0 12108.88 11608.32 266.03 o 12 0 0 861.50 890.31 92.84 o -13 1 0 184.74 210.09 99.25 o -11 1 0 1491.06 1625.81 92.92 o -7 1 0 2544.33 2505.75 195.13 o -5 1 0 2881.30 2637.38 118.16 o -3 1 0 4595.77 4263.30 222.14 o -1 1 0 401.26 371.34 38.49 o 1 1 0 361.34 329.74 14.36 o 3 1 0 4135.86 3960.80 92.50 o 5 1 0 2594.98 2637.69 153.27 o 7 1 0 2312.13 2337.04 81.02 o 9 1 0 130.69 101.25 64.14 o 11 1 0 1510.20 1492.64 190.07 o 13 1 0 179.64 225.23 51.71 o -12 2 0 7807.21 7851.78 305.53 o -10 2 0 7780.34 7572.91 227.54 o -8 2 0 68100.77 70267.27 1180.59 o -6 2 0 79818.77 80331.80 985.45 o -4 2 0 1440.58 1545.56 33.88 o -2 2 0 54436.63 57008.42 499.17 o 0 2 0 130.54 150.33 12.32 o 2 2 0 54323.11 57108.88 557.72 o 4 2 0 1545.88 1610.34 38.71 o 6 2 0 79578.35 83193.70 861.54 o 8 2 0 68699.95 71059.84 900.61 o 10 2 0 7767.43 7471.98 160.83 o 12 2 0 7715.68 7491.63 153.50 o -13 3 0 113.12 132.26 68.93 o -11 3 0 2984.25 3108.31 170.80 o -9 3 0 461.16 595.90 71.91 o -7 3 0 556.54 593.65 38.35 o -5 3 0 1463.03 1408.64 42.75 o -3 3 0 2015.74 1835.38 41.33 o -1 3 0 2253.98 2099.15 42.09 o 1 3 0 2421.51 2228.87 56.38 o 3 3 0 2220.25 2039.21 41.41 o 5 3 0 1454.74 1475.21 37.99 o 7 3 0 603.81 587.38 76.30 o 9 3 0 423.31 525.15 61.18 o 11 3 0 2693.59 2476.00 110.52 o 13 3 0 102.93 44.85 54.81 o -12 4 0 24491.38 25051.01 413.37 o -10 4 0 5705.02 5914.88 164.81 o -8 4 0 24521.20 24332.24 281.48 o -6 4 0 67407.76 67121.74 650.23 o -4 4 0 99710.38 103012.73 1435.47 o -2 4 0 17048.59 20331.37 358.87 o 0 4 0 85186.59 88861.09 953.11 o 2 4 0 17343.60 21664.78 420.99 o 4 4 0 99763.48 104519.77 1299.76 o 6 4 0 67797.61 68053.97 705.82 o 8 4 0 24285.81 24119.71 299.72 o 10 4 0 5663.92 5829.56 146.45 o 12 4 0 24258.05 24141.97 375.75 o -13 5 0 3095.68 2895.83 177.65 o -11 5 0 1774.13 1807.51 113.63 o -9 5 0 2527.53 2480.62 92.15 o -7 5 0 2362.45 2230.13 67.19 o -5 5 0 2227.59 2246.78 114.78 o -3 5 0 17593.39 17190.76 242.34 o -1 5 0 761.48 637.97 43.21 o 1 5 0 685.30 561.52 31.06 o 3 5 0 16165.58 15410.38 246.45 o 5 5 0 2030.04 1862.13 87.78 o 7 5 0 2371.76 2194.95 73.99 o 9 5 0 2376.76 2281.15 150.23 o 11 5 0 1622.60 1499.40 176.23 o 13 5 0 3322.46 3341.60 161.71 o -12 6 0 5011.00 5123.99 268.52 o -10 6 0 16893.12 16932.74 320.12 o -8 6 0 56017.04 57029.24 684.62 o -6 6 0 28416.86 29770.87 329.99 o -4 6 0 8195.59 8647.88 103.41 o -2 6 0 55436.21 53631.32 537.51 o 0 6 0 519.20 463.19 33.76 o 2 6 0 55141.54 55813.29 496.54 o 4 6 0 7817.78 8070.31 100.61 o 6 6 0 28180.82 29201.55 340.97 o 8 6 0 56554.57 58817.78 652.34 o 10 6 0 16631.86 16299.26 272.49 o 12 6 0 5233.92 5224.72 161.61 o -13 7 0 721.37 773.13 189.54 o -11 7 0 1669.68 1920.91 143.25 o -9 7 0 404.09 294.32 59.86 o -7 7 0 179.23 306.47 49.63 o -5 7 0 3923.23 3652.52 101.62 o -3 7 0 3934.60 3718.18 126.60 o -1 7 0 5062.36 4863.28 82.23 o 1 7 0 5146.98 4915.77 100.60 o 3 7 0 4366.26 4122.79 90.20 o 5 7 0 4350.42 3922.96 90.30 o 7 7 0 167.00 321.12 59.42 o 9 7 0 367.01 345.79 56.60 o 11 7 0 1561.12 1436.97 87.11 o 13 7 0 767.10 728.10 102.69 o -12 8 0 270.26 310.49 97.65 o -10 8 0 5718.31 5752.97 180.85 o -8 8 0 78677.38 77567.02 916.76 o -6 8 0 18869.75 18669.34 353.80 o -4 8 0 20245.53 19789.21 275.14 o -2 8 0 466.55 429.56 29.11 o 0 8 0 699638.44 674322.69 6724.48 o 2 8 0 424.43 449.48 35.79 o 4 8 0 20427.80 20189.11 207.71 o 6 8 0 19377.54 19017.40 318.36 o 8 8 0 78020.59 76554.84 955.40 o 10 8 0 5802.90 5716.99 166.10 o 12 8 0 252.52 101.96 70.08 o -11 9 0 7312.74 7623.25 219.49 o -9 9 0 969.16 892.08 89.88 o -7 9 0 5823.50 5580.43 144.86 o -5 9 0 1444.29 1308.40 55.38 o -3 9 0 8404.35 8040.81 153.05 o -1 9 0 15224.98 14006.69 463.86 o 1 9 0 14078.12 12961.13 279.53 o 3 9 0 7590.73 7012.28 177.11 o 5 9 0 1321.73 1063.01 60.43 o 7 9 0 5595.93 5528.40 195.81 o 9 9 0 1074.98 1006.23 65.01 o 11 9 0 7441.90 7208.30 170.65 o -12 10 0 10154.37 11067.76 362.66 o -10 10 0 4439.60 4913.62 200.18 o -8 10 0 11842.32 11570.74 631.65 o -6 10 0 38134.20 37906.92 510.22 o -4 10 0 5725.26 5543.81 230.24 o -2 10 0 29315.74 29291.08 367.42 o 0 10 0 228.24 250.04 31.95 o 2 10 0 28931.14 28927.10 304.79 o 4 10 0 6162.20 5834.21 175.89 o 6 10 0 37875.62 37665.25 451.89 o 8 10 0 12179.12 11749.21 362.24 o 10 10 0 4285.18 4511.45 140.42 o 12 10 0 10266.86 10149.27 526.66 o -11 11 0 1392.27 1302.85 123.22 o -9 11 0 3989.22 3772.77 302.49 o -7 11 0 5056.51 5367.55 183.32 o -5 11 0 2902.21 2809.38 247.80 o -3 11 0 383.65 480.63 47.67 o -1 11 0 8370.36 7659.30 195.47 o 1 11 0 8558.25 8217.88 232.94 o 3 11 0 388.37 497.42 91.49 o 5 11 0 3206.29 3250.31 111.19 o 7 11 0 4644.63 4616.76 137.50 o 9 11 0 3585.41 3456.63 129.78 o 11 11 0 1252.21 1205.37 100.16 o -10 12 0 1564.24 1621.19 202.22 o -8 12 0 7051.49 6868.99 197.84 o -6 12 0 32338.26 31969.82 452.87 o -4 12 0 29236.27 29179.16 396.34 o -2 12 0 2854.42 2997.15 264.34 o 0 12 0 20877.03 19798.11 327.81 o 2 12 0 2614.88 2536.97 209.31 o 4 12 0 28970.97 28548.71 531.37 o 6 12 0 32982.29 33355.51 489.88 o 8 12 0 6893.69 6740.20 262.99 o 10 12 0 1503.21 1428.29 88.56 o -9 13 0 2306.92 2130.50 271.77 o -7 13 0 452.70 479.46 78.85 o -5 13 0 652.50 688.74 65.58 o -3 13 0 5889.49 5998.01 137.26 o -1 13 0 4157.25 4303.37 175.55 o 1 13 0 3785.88 3788.62 142.34 o 3 13 0 5562.57 5507.00 231.93 o 5 13 0 603.04 590.44 155.63 o 7 13 0 409.53 400.33 75.65 o 9 13 0 2272.36 2226.92 131.31 o -8 14 0 21359.34 21645.11 381.99 o -6 14 0 2531.94 2383.10 102.24 o -4 14 0 567.51 625.59 67.38 o -2 14 0 27815.72 28435.50 391.41 o 0 14 0 760.32 655.20 95.20 o 2 14 0 27871.26 30037.96 443.27 o 4 14 0 623.66 765.25 151.24 o 6 14 0 2443.13 2465.37 153.27 o 8 14 0 21680.85 21539.36 426.73 o -7 15 0 1582.23 1405.27 179.94 o -5 15 0 2893.75 2929.73 281.90 o -3 15 0 4238.69 4486.22 398.37 o -1 15 0 502.52 482.45 148.21 o 1 15 0 452.76 414.62 72.92 o 3 15 0 4494.83 4907.05 194.18 o 5 15 0 3193.67 3391.05 191.22 o 7 15 0 1637.81 1591.54 126.59 o -8 16 0 18217.18 19480.18 955.41 o -6 16 0 3615.56 3606.86 152.47 o -4 16 0 473.96 346.37 81.70 o -2 16 0 967.87 1303.87 96.39 o 0 16 0 86896.75 84725.16 1469.80 o 2 16 0 874.31 950.15 98.93 o 4 16 0 522.44 576.20 109.36 o 6 16 0 3817.68 3761.45 178.34 o -5 17 0 64.92 11.87 81.70 o -3 17 0 6516.68 6606.84 198.86 o -1 17 0 2858.31 2686.71 127.98 o 1 17 0 2676.48 2829.56 164.75 o 3 17 0 5968.25 6549.43 468.59 o 5 17 0 61.36 -32.36 171.16 o -4 18 0 4151.76 4150.54 192.43 o -2 18 0 8038.05 8472.75 208.61 o 0 18 0 34.68 53.05 76.16 o 2 18 0 7883.42 8803.22 326.25 o 4 18 0 4439.21 4955.28 376.76 o -3 19 0 629.70 527.67 97.54 o -1 19 0 612.52 650.02 98.47 o 1 19 0 551.69 576.86 117.94 o 3 19 0 600.34 371.82 141.27 o -3 -19 1 553.30 326.80 136.67 o -1 -19 1 770.67 713.76 119.22 o 1 -19 1 1190.18 1281.20 110.73 o -4 -18 1 7269.08 7889.10 313.46 o -2 -18 1 3378.31 4395.18 309.58 o 0 -18 1 15264.93 16967.93 312.11 o 2 -18 1 15528.20 15257.35 294.91 o 4 -18 1 80.49 -42.78 86.76 o -7 -17 1 713.12 468.19 107.67 o -5 -17 1 1254.85 1351.49 140.12 o -3 -17 1 7140.04 7132.13 491.55 o -1 -17 1 4046.05 3967.97 188.68 o 1 -17 1 228.22 147.51 73.49 o 3 -17 1 310.87 340.19 73.49 o 5 -17 1 223.41 237.05 71.83 o -8 -16 1 254.17 125.92 94.48 o -6 -16 1 606.37 446.94 98.73 o -4 -16 1 33647.44 31819.95 618.18 o -2 -16 1 912.17 942.85 153.27 o 0 -16 1 1409.99 1500.95 101.38 o 2 -16 1 1018.89 803.03 96.89 o 4 -16 1 69590.56 71896.54 875.82 o 6 -16 1 5000.77 5349.23 199.86 o -9 -15 1 637.54 491.66 113.92 o -7 -15 1 2184.01 2249.69 237.33 o -5 -15 1 2653.83 2586.90 182.51 o -3 -15 1 947.83 992.39 180.62 o -1 -15 1 1037.78 1462.38 94.09 o 1 -15 1 1182.87 1053.27 224.17 o 3 -15 1 5698.43 5662.31 202.90 o 5 -15 1 4794.60 4884.70 299.79 o 7 -15 1 941.47 915.48 79.88 o -10 -14 1 3810.11 3537.73 176.00 o -8 -14 1 3406.04 3138.01 182.64 o -6 -14 1 5949.72 5787.90 186.86 o -4 -14 1 442.29 162.12 83.82 o -2 -14 1 53515.29 54993.86 765.23 o 0 -14 1 3204.87 3063.04 108.37 o 2 -14 1 2905.64 2767.82 105.62 o 4 -14 1 22759.95 22411.93 352.18 o 6 -14 1 21986.08 22713.37 361.02 o 8 -14 1 2915.29 3105.28 181.62 o -9 -13 1 1169.03 1010.73 93.54 o -7 -13 1 1355.22 1360.36 94.40 o -5 -13 1 3329.73 3647.53 166.16 o -3 -13 1 7249.88 7753.18 224.17 o -1 -13 1 8051.21 8073.68 145.79 o 1 -13 1 864.51 836.71 65.56 o 3 -13 1 1444.10 1469.30 128.96 o 5 -13 1 860.93 827.89 72.71 o 7 -13 1 709.85 742.86 70.62 o 9 -13 1 4714.27 4646.80 217.75 o -10 -12 1 32194.74 32726.40 828.13 o -8 -12 1 21191.79 21349.98 305.09 o -6 -12 1 6225.90 6221.63 158.51 o -4 -12 1 21715.79 21056.47 421.80 o -2 -12 1 16362.69 16327.73 273.51 o 0 -12 1 28970.43 28229.63 344.36 o 2 -12 1 29765.89 29134.45 461.16 o 4 -12 1 17998.11 18021.63 342.33 o 6 -12 1 2494.90 2593.33 104.26 o 8 -12 1 1877.31 1503.12 129.71 o 10 -12 1 51387.48 52187.77 1218.40 o -11 -11 1 864.96 862.58 95.55 o -9 -11 1 5101.11 4961.35 130.74 o -7 -11 1 3569.15 3195.94 107.43 o -5 -11 1 1651.99 1647.48 89.11 o -3 -11 1 184.56 187.54 40.34 o -1 -11 1 9041.98 8503.88 144.49 o 1 -11 1 7530.36 6736.11 365.96 o 3 -11 1 788.61 832.49 79.67 o 5 -11 1 4105.31 4286.08 246.45 o 7 -11 1 2952.43 2839.90 110.06 o 9 -11 1 1085.82 1223.03 124.76 o 11 -11 1 763.58 833.37 140.10 o -12 -10 1 12048.36 12182.68 302.49 o -10 -10 1 6280.06 6512.96 222.48 o -8 -10 1 1527.07 1576.55 116.81 o -6 -10 1 55332.73 55550.86 632.01 o -4 -10 1 8606.74 8818.18 162.72 o -2 -10 1 6431.89 6801.34 189.06 o 0 -10 1 14344.17 13752.12 200.39 o 2 -10 1 93580.79 91410.12 1117.54 o 4 -10 1 5767.03 5654.45 159.01 o 6 -10 1 10628.50 10712.54 455.08 o 8 -10 1 17629.82 17258.78 337.03 o 10 -10 1 1140.42 1238.01 156.31 o -11 -9 1 2160.93 2079.74 118.89 o -9 -9 1 757.93 692.29 55.28 o -7 -9 1 7432.02 6917.29 140.33 o -5 -9 1 1267.15 1198.34 66.56 o -3 -9 1 9337.34 8578.20 301.48 o -1 -9 1 22369.80 21368.30 557.38 o 1 -9 1 4251.91 4054.59 105.66 o 3 -9 1 681.40 534.85 58.40 o 5 -9 1 889.57 867.19 81.02 o 7 -9 1 5939.13 5906.97 115.47 o 9 -9 1 2804.66 2855.26 139.81 o 11 -9 1 3590.43 3756.31 198.42 o -12 -8 1 39913.89 39755.76 547.43 o -10 -8 1 8624.66 8268.80 176.40 o -8 -8 1 869.79 875.67 55.62 o -6 -8 1 3987.54 4259.42 214.04 o -4 -8 1 272491.66 272467.50 3357.09 o -2 -8 1 713.93 756.08 36.17 o 0 -8 1 4761.20 4496.92 286.96 o 2 -8 1 10978.15 10786.40 139.78 o 4 -8 1 168171.98 165062.47 1601.12 o 6 -8 1 17901.04 17437.01 229.03 o 8 -8 1 701.45 712.46 81.34 o 10 -8 1 12333.36 12335.10 276.34 o 12 -8 1 6182.37 6426.82 249.03 o -13 -7 1 368.95 277.22 84.41 o -11 -7 1 1414.20 1351.67 87.34 o -9 -7 1 1089.73 989.15 65.54 o -7 -7 1 598.39 732.97 48.22 o -5 -7 1 8457.15 8227.08 140.01 o -3 -7 1 3339.85 3224.25 195.13 o -1 -7 1 6074.44 5667.91 93.36 o 1 -7 1 1029.10 1042.97 43.21 o 3 -7 1 1835.45 1888.53 221.47 o 5 -7 1 4644.96 4496.02 77.50 o 7 -7 1 385.39 456.26 52.88 o 9 -7 1 1309.19 1327.38 93.55 o 11 -7 1 1908.53 2006.88 167.40 o -12 -6 1 32072.87 32121.06 1318.66 o -10 -6 1 19603.48 19587.06 294.34 o -8 -6 1 12021.68 12143.70 242.40 o -6 -6 1 42032.94 42107.73 446.48 o -4 -6 1 12074.27 12985.04 158.49 o -2 -6 1 51318.51 51634.73 441.03 o 0 -6 1 739.93 589.65 39.16 o 2 -6 1 67743.91 69265.25 751.84 o 4 -6 1 60198.02 61141.84 578.90 o 6 -6 1 41800.42 42683.72 738.33 o 8 -6 1 9475.34 9843.55 407.15 o 10 -6 1 230.01 190.74 72.19 o 12 -6 1 8772.17 8809.39 254.66 o -13 -5 1 3203.88 2928.57 176.90 o -11 -5 1 342.94 322.69 103.98 o -9 -5 1 2481.17 2655.52 93.06 o -7 -5 1 1775.96 1670.58 56.37 o -5 -5 1 7682.90 7079.38 99.54 o -3 -5 1 24038.09 22963.17 364.10 o -1 -5 1 1410.76 1106.69 35.35 o 1 -5 1 1089.51 1135.56 81.36 o 3 -5 1 6967.79 6685.36 91.02 o 5 -5 1 1772.76 1647.03 147.87 o 7 -5 1 318.23 253.20 37.97 o 9 -5 1 4639.70 4546.35 287.63 o 11 -5 1 5350.62 4965.43 398.03 o 13 -5 1 3674.53 3853.68 165.17 o -14 -4 1 880.15 830.26 79.17 o -12 -4 1 8699.95 8812.89 215.00 o -10 -4 1 40424.26 41556.74 645.52 o -8 -4 1 77640.73 78370.10 988.31 o -6 -4 1 1638.92 1525.65 55.00 o -4 -4 1 168838.27 179050.27 3503.95 o -2 -4 1 29791.48 27904.10 509.78 o 0 -4 1 142676.52 152371.91 1899.67 o 2 -4 1 136162.41 130509.93 1320.16 o 4 -4 1 22432.01 21239.32 246.04 o 6 -4 1 20154.92 20086.70 462.51 o 8 -4 1 10729.79 11605.52 186.31 o 10 -4 1 159334.48 158378.42 1812.26 o 12 -4 1 8146.00 8465.99 244.08 o -13 -3 1 311.58 293.49 58.53 o -11 -3 1 1538.36 1653.91 110.41 o -9 -3 1 308.23 404.18 56.81 o -7 -3 1 101.64 86.23 45.91 o -5 -3 1 1279.00 1325.63 60.09 o -3 -3 1 1970.68 1829.96 41.86 o -1 -3 1 3608.13 3114.02 46.25 o 1 -3 1 1517.54 1422.48 83.05 o 3 -3 1 570.27 533.51 27.27 o 5 -3 1 1657.07 1616.44 43.95 o 7 -3 1 1493.44 1434.00 41.67 o 9 -3 1 71.25 42.19 39.25 o 11 -3 1 1026.54 936.38 83.77 o 13 -3 1 336.07 360.33 82.50 o -14 -2 1 484.14 523.99 63.69 o -12 -2 1 29316.77 29678.86 426.05 o -10 -2 1 15666.43 15493.21 301.90 o -8 -2 1 4088.04 4162.46 104.31 o -6 -2 1 90384.37 94424.20 912.82 o -4 -2 1 508.13 620.05 28.63 o -2 -2 1 11731.62 11792.46 196.82 o 0 -2 1 4938.11 5686.42 91.49 o 2 -2 1 194911.70 209560.73 1823.23 o 4 -2 1 52005.55 54174.08 546.81 o 6 -2 1 35923.43 35735.51 347.89 o 8 -2 1 39199.52 40129.14 553.66 o 10 -2 1 17.00 24.02 31.15 o 12 -2 1 10609.41 9806.09 243.66 o -13 -1 1 220.39 219.29 48.93 o -11 -1 1 610.74 622.69 56.98 o -9 -1 1 882.11 1022.34 70.18 o -7 -1 1 1431.77 1461.15 45.31 o -5 -1 1 4464.05 4309.17 64.07 o -3 -1 1 5559.30 5222.44 64.24 o 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