# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_litochlebite _shelx_title ' HSboji0m in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 995.96 _exptl_crystal_F_000 1560.00 _reflns_d_resolution_high 0.9987 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 13.2025 _cell_length_b 4.1862 _cell_length_c 15.2795 _cell_angle_alpha 90.000 _cell_angle_beta 109.164 _cell_angle_gamma 90.000 _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 5 0 0 1903.87 2136.68 266.16 o 6 0 0 48355.15 49110.93 4339.39 o 7 0 0 10.59 27.37 200.64 o 8 0 0 34740.28 33475.96 2284.96 o 9 0 0 3271.86 3491.97 438.91 o 10 0 0 7585.93 8448.42 754.37 o 11 0 0 10585.09 9675.81 1664.92 o 12 0 0 24694.31 22013.66 2790.65 o 1 1 0 880.51 737.51 129.10 o 2 1 0 25763.84 24292.12 1172.57 o 3 1 0 12382.23 13139.62 579.83 o 4 1 0 13262.91 11670.06 678.10 o 5 1 0 170.87 90.28 189.68 o 6 1 0 1768.35 2530.99 245.25 o 7 1 0 5332.11 5334.44 313.67 o 8 1 0 740.41 515.64 257.63 o 9 1 0 84700.59 78209.37 3638.66 o 10 1 0 63174.00 58478.36 2814.30 o 11 1 0 11649.44 11593.13 692.25 o 12 1 0 10531.19 10406.12 716.15 o 0 2 0 991946.06 1052571.63 93494.30 o 1 2 0 4523.20 4099.62 322.83 o 2 2 0 1524.62 1382.54 219.29 o 3 2 0 12972.74 13922.32 943.92 o 4 2 0 155.25 155.68 193.38 o 5 2 0 1124.62 1479.23 296.40 o 6 2 0 40839.73 37931.14 2534.85 o 7 2 0 1897.69 2255.98 333.72 o 8 2 0 37458.11 38153.52 2105.29 o 9 2 0 635.75 388.48 293.20 o 10 2 0 5859.24 6106.21 578.48 o 1 3 0 642.04 192.98 210.78 o 2 3 0 12836.50 11823.64 757.92 o 3 3 0 7869.05 7366.34 1272.41 o 4 3 0 2827.46 2984.76 331.10 o 5 3 0 144.46 372.30 238.75 o 6 3 0 1112.29 878.23 441.34 o 7 3 0 2683.25 2577.22 526.67 o 8 3 0 357.33 1002.11 453.72 o 0 4 0 289376.63 318614.56 41094.04 o 1 4 0 3055.74 3320.79 462.89 o 2 4 0 597.93 249.52 302.09 o 3 4 0 2731.10 3656.95 526.52 o -12 0 1 58072.10 56946.73 3215.52 o -11 0 1 9010.94 9599.62 1617.46 o -10 0 1 7200.67 7537.76 953.58 o -9 0 1 794.96 1980.23 645.32 o -8 0 1 6746.00 6193.23 1730.40 o -7 0 1 1431.15 1502.21 749.00 o -6 0 1 6269.27 6323.22 1506.92 o -5 0 1 1801.99 1793.26 420.70 o -4 0 1 466.50 133.03 139.33 o -3 0 1 33674.15 43804.14 4204.68 o 3 0 1 229356.41 231039.23 16264.17 o 5 0 1 31053.19 29100.37 2179.04 o 6 0 1 7708.78 7759.94 621.05 o 7 0 1 130478.92 132377.38 5035.42 o 8 0 1 1661.41 2285.06 349.48 o 9 0 1 85841.20 84875.54 4049.82 o 10 0 1 35.88 -649.21 1144.65 o 11 0 1 7966.73 6980.61 1060.99 o 12 0 1 2508.09 5829.59 3301.65 o -12 1 1 36799.79 33356.44 2324.55 o -11 1 1 46878.84 41587.87 1513.08 o -10 1 1 12701.97 12542.87 822.24 o -9 1 1 50420.23 50444.07 2119.95 o -8 1 1 3680.68 4581.77 429.22 o -7 1 1 5719.13 6268.97 500.90 o -6 1 1 183142.70 166010.27 5882.38 o -5 1 1 1509.27 990.00 217.78 o -3 1 1 621027.56 633833.94 19841.66 o -2 1 1 102.62 182.37 80.66 o -1 1 1 24.76 22.60 83.87 o 0 1 1 6736.30 7215.36 358.75 o 2 1 1 702.17 689.09 182.49 o 3 1 1 3561.60 3683.00 327.08 o 4 1 1 8049.21 6969.32 342.63 o 5 1 1 37109.75 37158.46 1418.01 o 6 1 1 373.54 329.23 193.92 o 7 1 1 848.68 885.45 217.26 o 8 1 1 538.98 405.43 234.12 o 9 1 1 70370.75 70507.48 1347.65 o 10 1 1 1645.61 1609.67 334.57 o 11 1 1 14800.01 14701.64 769.05 o -11 2 1 5580.88 5741.40 578.75 o -10 2 1 3395.58 3948.32 592.95 o -9 2 1 11.06 444.23 289.71 o -8 2 1 6005.83 6279.72 626.76 o -7 2 1 243.07 18.89 248.49 o -6 2 1 12188.27 11633.83 798.17 o -5 2 1 1696.78 1747.19 286.88 o -4 2 1 2200.41 2991.81 278.84 o -3 2 1 31134.10 31888.67 2117.54 o -2 2 1 2166.39 1933.26 238.88 o -1 2 1 1541.44 1890.39 193.69 o 0 2 1 120.18 187.34 180.39 o 1 2 1 2949.55 3022.26 393.94 o 2 2 1 670.22 441.12 195.23 o 3 2 1 89663.20 91260.63 3472.14 o 4 2 1 8091.15 9357.75 541.55 o 5 2 1 10836.91 11320.38 715.26 o 6 2 1 6608.80 7197.08 723.21 o 7 2 1 91661.20 88583.69 3656.24 o 8 2 1 1948.53 1874.23 307.55 o 9 2 1 60134.42 59671.64 2808.01 o 10 2 1 334.95 221.50 593.99 o -8 3 1 1122.99 1490.88 368.76 o -7 3 1 3852.38 3350.83 448.26 o -6 3 1 71487.89 64856.62 5255.15 o -5 3 1 14.68 258.84 218.59 o -4 3 1 5570.69 5661.49 726.96 o -3 3 1 251052.77 245835.19 20415.00 o -2 3 1 201.12 698.66 260.24 o -1 3 1 4.31 -45.10 203.89 o 0 3 1 3792.42 3690.00 592.49 o 1 3 1 5002.25 5986.03 590.82 o 2 3 1 138.71 214.51 208.27 o 3 3 1 1493.66 1066.11 376.82 o 4 3 1 1295.33 1362.59 373.27 o 5 3 1 24496.31 25706.56 1005.76 o 6 3 1 115.26 157.38 361.31 o 7 3 1 1092.22 959.31 462.64 o 8 3 1 360.22 -122.38 405.26 o -3 4 1 8417.56 9260.81 856.65 o -2 4 1 1257.47 601.69 343.53 o -1 4 1 658.23 404.91 344.10 o 0 4 1 132.22 -20.13 309.13 o 1 4 1 1303.98 1595.80 363.44 o 2 4 1 145.58 -35.93 228.28 o 3 4 1 26897.76 24305.99 2551.33 o -12 0 2 231.52 2910.28 2462.56 o -11 0 2 1178.31 1167.43 649.48 o -10 0 2 618.03 986.37 599.77 o -9 0 2 74965.38 75965.26 11842.09 o -8 0 2 6142.90 5423.72 1973.24 o -7 0 2 1513.85 1539.34 350.23 o -6 0 2 125246.25 100828.88 20269.74 o -5 0 2 30134.49 24181.21 5662.21 o -4 0 2 32.07 425.61 274.00 o 0 0 2 229.22 770.38 338.73 o 1 0 2 319.39 208.64 239.87 o 3 0 2 24291.98 21732.23 2299.57 o 5 0 2 32083.31 30110.86 3688.68 o 6 0 2 390966.56 434131.47 23630.88 o 7 0 2 98.41 265.92 321.18 o 8 0 2 10346.71 11083.70 741.27 o 9 0 2 50715.88 49872.21 1332.01 o 10 0 2 3822.92 3883.93 880.84 o 11 0 2 15601.72 14853.55 1314.78 o -12 1 2 3793.11 4032.02 587.31 o -11 1 2 4946.48 5065.01 615.13 o -10 1 2 49.18 -39.89 226.98 o -9 1 2 233.89 314.96 222.34 o -8 1 2 2456.54 2580.35 472.18 o -6 1 2 72527.43 64903.51 3334.94 o -5 1 2 479.78 -41.26 232.98 o -4 1 2 710.98 815.02 174.70 o -3 1 2 454145.69 413985.38 24308.25 o -2 1 2 58.14 231.64 175.33 o -1 1 2 2909.82 3722.24 274.26 o 0 1 2 156389.81 165712.36 4555.13 o 1 1 2 23020.39 21690.93 1400.78 o 3 1 2 20943.54 23801.34 1414.52 o 4 1 2 133285.30 134751.73 6494.18 o 5 1 2 30737.15 29528.05 1180.72 o 6 1 2 38391.42 40356.55 1374.98 o 7 1 2 6525.95 6792.30 398.99 o 8 1 2 31169.24 32724.29 1488.53 o 9 1 2 10165.17 12056.91 825.65 o 10 1 2 4419.50 4296.73 494.71 o 11 1 2 414.99 184.51 384.90 o -11 2 2 267.30 228.91 235.10 o -10 2 2 1663.64 1696.39 282.81 o -9 2 2 40421.98 35160.58 2352.24 o -8 2 2 2356.79 1713.54 263.51 o -7 2 2 907.84 498.06 207.32 o -6 2 2 76368.88 71238.88 2997.64 o -5 2 2 20268.28 19175.49 935.20 o -4 2 2 318.51 386.60 136.70 o -3 2 2 12038.66 12813.04 1360.22 o -2 2 2 7048.56 7327.84 711.84 o -1 2 2 13460.04 11680.10 568.67 o 0 2 2 5392.71 4756.27 690.56 o 1 2 2 301.75 122.72 177.15 o 2 2 2 5803.37 6136.86 493.31 o 3 2 2 15159.30 14277.04 758.57 o 4 2 2 17844.70 19702.61 994.56 o 5 2 2 10544.59 11455.84 871.09 o 6 2 2 206214.38 210079.52 12772.80 o 7 2 2 3119.02 3715.08 419.60 o 8 2 2 3887.28 3276.56 559.40 o 9 2 2 34693.29 34636.93 2560.37 o 10 2 2 4470.78 3838.51 596.68 o -9 3 2 139.99 232.35 364.15 o -8 3 2 1449.12 1538.04 359.95 o -7 3 2 6780.79 6589.41 556.94 o -6 3 2 26866.96 24484.36 1939.49 o -5 3 2 238.92 467.55 245.04 o -4 3 2 351.74 359.03 275.42 o -3 3 2 163656.73 164321.06 11932.37 o -2 3 2 16.42 70.26 196.99 o -1 3 2 1549.93 2279.98 282.21 o 0 3 2 57481.03 55319.48 3485.24 o 1 3 2 9234.37 9257.13 745.81 o 2 3 2 320.40 499.17 300.73 o 3 3 2 9191.30 11108.36 1116.68 o 4 3 2 57627.55 63324.21 2264.23 o 5 3 2 12816.69 13349.98 1049.25 o 6 3 2 20263.24 21695.14 1553.44 o 7 3 2 2473.54 2121.90 535.10 o 8 3 2 16874.66 17900.72 2316.93 o -3 4 2 3153.72 4441.15 550.51 o -2 4 2 3102.07 4061.24 540.29 o -1 4 2 7027.32 6802.98 649.46 o 0 4 2 3262.56 2781.45 532.83 o 1 4 2 157.70 3.39 264.74 o 2 4 2 2374.77 2175.35 406.69 o -13 0 3 2277.01 2462.49 778.19 o -12 0 3 30267.12 30773.63 3528.51 o -11 0 3 179.99 -551.19 551.19 o -10 0 3 16225.97 14599.77 3288.61 o -9 0 3 9689.73 12243.51 1651.01 o -8 0 3 26.35 65.52 95.88 o -7 0 3 4373.42 3246.57 743.55 o -6 0 3 739823.38 678239.56 89559.77 o -5 0 3 17015.72 14732.43 2326.83 o -4 0 3 1094.61 626.84 204.39 o -2 0 3 65677.41 54164.15 5967.49 o -1 0 3 108.68 374.59 296.29 o 0 0 3 5173.85 5806.25 539.04 o 3 0 3 64713.08 64618.37 7020.69 o 5 0 3 19599.88 19656.29 3270.05 o 6 0 3 26990.65 28481.26 1994.80 o 7 0 3 3501.69 2809.50 529.14 o 8 0 3 35954.68 37794.48 2175.03 o 9 0 3 34749.78 34057.64 1310.91 o 10 0 3 25921.39 26622.44 1618.66 o 11 0 3 568.54 -121.99 652.98 o -12 1 3 18599.89 17470.11 989.22 o -11 1 3 1200.15 1114.79 585.01 o -10 1 3 29.74 -76.43 176.41 o -8 1 3 11898.36 9844.42 917.70 o -7 1 3 7666.77 6585.85 511.18 o -6 1 3 662.85 511.38 167.53 o -4 1 3 14776.35 13625.60 703.25 o -3 1 3 172889.95 162741.14 10817.77 o -2 1 3 8929.46 8398.01 1004.47 o -1 1 3 5875.59 5737.43 396.81 o 0 1 3 2157.32 2028.94 309.62 o 1 1 3 20726.36 19877.98 776.29 o 2 1 3 10314.92 10079.19 566.17 o 3 1 3 355347.34 396950.63 20122.80 o 4 1 3 51710.09 54484.75 3752.34 o 5 1 3 19629.00 18122.99 1123.13 o 6 1 3 1068.42 1443.08 384.51 o 7 1 3 24213.79 25379.73 1008.40 o 8 1 3 9946.15 10128.39 577.87 o 9 1 3 111.32 449.59 349.28 o 10 1 3 151.06 184.10 351.65 o 11 1 3 2977.63 3024.53 481.42 o -11 2 3 80.97 -188.84 205.37 o -10 2 3 7471.41 7445.36 435.84 o -9 2 3 5382.06 6292.91 518.90 o -8 2 3 185.84 36.07 279.50 o -7 2 3 9393.44 9329.20 451.09 o -6 2 3 403333.63 405712.41 13660.44 o -5 2 3 3634.90 4356.09 337.93 o -4 2 3 300.48 104.04 147.13 o -3 2 3 31298.30 32012.50 3771.63 o -2 2 3 40914.11 36073.21 2408.49 o -1 2 3 739.83 625.12 222.63 o 0 2 3 13004.75 12110.51 913.27 o 1 2 3 13795.10 13514.91 528.89 o 2 2 3 49923.95 49303.39 2067.11 o 3 2 3 22347.79 21721.74 733.19 o 4 2 3 36278.34 38255.22 2297.74 o 5 2 3 13275.92 13883.01 1613.38 o 6 2 3 17591.30 17362.15 838.27 o 7 2 3 3038.82 3383.29 541.60 o 8 2 3 19817.30 19460.13 1973.11 o 9 2 3 17279.91 16582.76 1035.23 o -8 3 3 6802.50 7293.67 699.21 o -7 3 3 4404.38 5275.46 1066.83 o -6 3 3 48.19 87.45 398.47 o -5 3 3 5160.70 5286.41 981.19 o -4 3 3 4422.33 4391.21 466.85 o -3 3 3 63929.50 55097.96 4402.54 o -2 3 3 5263.52 4050.30 374.85 o -1 3 3 1393.18 2188.28 327.68 o 0 3 3 238.04 557.31 281.28 o 1 3 3 5227.22 5751.24 550.20 o 2 3 3 3251.05 2857.49 428.02 o 3 3 3 150412.86 157195.08 3565.03 o 4 3 3 29110.25 28988.06 986.04 o 5 3 3 5895.11 6666.76 644.81 o 6 3 3 104.00 -296.79 359.32 o 7 3 3 11267.26 12193.62 1412.36 o -3 4 3 6198.61 8396.85 1270.67 o -2 4 3 16481.46 14131.79 3305.20 o -1 4 3 154.92 121.78 274.21 o 0 4 3 5851.44 4757.51 819.25 o 1 4 3 7839.10 7695.22 1008.23 o -13 0 4 4722.92 3704.63 916.55 o -12 0 4 3034.33 8378.82 2918.17 o -11 0 4 4049.30 4618.42 852.39 o -10 0 4 597.26 -243.52 541.52 o -9 0 4 79405.39 78015.96 7746.52 o -8 0 4 3882.78 4803.75 690.75 o -7 0 4 1165.13 1256.32 447.72 o -6 0 4 26510.76 25066.52 2435.02 o -5 0 4 2190.65 2254.38 310.53 o -4 0 4 2049.49 1659.20 330.54 o -3 0 4 69547.77 64304.25 5012.37 o -2 0 4 8612.38 7088.79 1245.46 o 0 0 4 96167.17 87153.48 5068.30 o 1 0 4 285037.34 313984.97 24851.45 o 5 0 4 5811.79 6039.19 930.60 o 6 0 4 10686.99 10593.05 853.49 o 7 0 4 15805.59 15665.13 976.92 o 8 0 4 21322.45 23554.41 1371.07 o 9 0 4 15313.45 14711.17 1432.63 o 10 0 4 930.04 1111.01 516.82 o -12 1 4 23775.92 24253.37 1100.46 o -11 1 4 10128.22 11350.43 911.03 o -10 1 4 13716.22 14970.00 842.08 o -9 1 4 292634.66 267121.69 15316.41 o -8 1 4 3278.79 3613.85 876.50 o -7 1 4 4852.81 4353.50 341.38 o -6 1 4 6257.89 6498.91 721.58 o -5 1 4 32075.17 36369.05 2370.81 o -3 1 4 41647.12 39509.45 1378.54 o -2 1 4 8596.89 8005.47 779.04 o -1 1 4 39522.92 41207.31 2785.11 o 0 1 4 1800.44 2463.38 418.38 o 1 1 4 6287.34 7148.24 497.57 o 2 1 4 25634.65 26134.56 1615.09 o 3 1 4 180307.72 195825.28 9555.38 o 4 1 4 29835.30 33621.98 1667.44 o 5 1 4 12570.85 12389.74 816.47 o 6 1 4 121189.38 122091.93 3513.22 o 7 1 4 3853.97 4557.04 487.13 o 9 1 4 219.90 170.15 355.54 o 10 1 4 61222.71 58199.84 1486.72 o -11 2 4 5886.15 5209.85 580.51 o -10 2 4 39.03 -131.32 310.19 o -9 2 4 53202.39 48625.79 1949.66 o -8 2 4 4720.06 3919.28 376.87 o -7 2 4 130.93 78.54 251.44 o -6 2 4 16551.94 16346.75 1574.81 o -5 2 4 4222.59 3665.27 286.73 o -3 2 4 22382.75 19419.94 2010.30 o -2 2 4 436.07 512.25 223.05 o -1 2 4 7012.17 7739.68 503.30 o 0 2 4 63332.13 60779.50 1378.74 o 1 2 4 167341.56 178432.28 4442.40 o 2 2 4 4044.58 4289.35 437.65 o 3 2 4 5377.80 6502.55 550.72 o 4 2 4 26844.47 30529.08 1935.10 o 5 2 4 178.64 633.30 413.97 o 6 2 4 1800.93 1620.94 501.64 o 7 2 4 14828.53 15419.60 864.53 o 8 2 4 15411.43 15219.89 1147.39 o 9 2 4 8290.42 7729.77 873.66 o -9 3 4 147766.31 140446.48 12435.95 o -8 3 4 1496.09 1433.92 533.94 o -7 3 4 3348.54 3199.15 761.18 o -6 3 4 1026.70 832.98 506.98 o -5 3 4 22459.55 24649.23 2521.61 o -4 3 4 4257.81 4716.91 565.94 o -3 3 4 13367.84 11858.98 1707.34 o -2 3 4 2911.05 2517.54 416.56 o -1 3 4 19318.15 20783.75 1503.01 o 0 3 4 783.24 1109.92 400.69 o 1 3 4 1565.29 1394.47 446.13 o 2 3 4 6927.62 7606.36 600.46 o 3 3 4 72397.56 72165.88 2076.59 o 4 3 4 12397.32 13510.15 803.68 o 5 3 4 4697.10 4717.55 584.18 o 6 3 4 52331.38 51006.48 2843.70 o -2 4 4 243.60 53.60 237.29 o -1 4 4 2498.29 2241.71 404.78 o 0 4 4 21040.21 20316.09 1906.48 o -13 0 5 13486.16 12581.11 2893.15 o -12 0 5 94561.53 91012.34 5988.15 o -11 0 5 9349.23 11450.91 1804.76 o -10 0 5 1840.40 2111.56 733.91 o -9 0 5 9920.87 12560.46 3177.41 o -8 0 5 17677.69 17408.66 1904.36 o -7 0 5 16095.31 15600.83 956.08 o -6 0 5 13019.86 10720.92 1051.94 o -5 0 5 1385.06 1829.83 361.49 o -3 0 5 5425.85 5007.21 605.84 o -2 0 5 8695.26 8826.10 736.59 o 0 0 5 736343.88 691288.06 20407.69 o 1 0 5 72514.58 76270.51 4578.44 o 2 0 5 3824.35 4926.58 757.51 o 4 0 5 5987.02 4851.10 725.97 o 5 0 5 21527.46 24573.78 1412.43 o 6 0 5 5893.72 6124.29 814.62 o 7 0 5 49840.68 49479.40 1609.58 o 8 0 5 871.79 1127.66 610.60 o 9 0 5 7935.62 8593.87 889.06 o 10 0 5 21245.18 20780.91 1197.78 o -12 1 5 25780.21 26187.43 1875.86 o -11 1 5 33.67 -14.61 420.11 o -10 1 5 3.37 -282.58 450.69 o -9 1 5 21492.31 18757.11 1594.63 o -8 1 5 22694.33 22791.28 1361.16 o -7 1 5 787.47 325.52 226.23 o -6 1 5 29832.42 30222.37 2165.08 o -5 1 5 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