# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_p21suc _shelx_title ' PHILROTHITE P21/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1004.06 _exptl_crystal_F_000 2116.00 _reflns_d_resolution_high 0.6512 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.0130 _cell_length_b 24.8290 _cell_length_c 11.7620 _cell_angle_alpha 90.000 _cell_angle_beta 132.840 _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 4 0 0 64789.04 105549.85 3096.98 o 5 0 0 31449.90 24216.86 3843.92 o 6 0 0 28025.75 22337.64 3276.77 o 2 1 0 177125.53 191601.92 2747.60 o 3 1 0 2291.36 5999.26 1272.71 o 4 1 0 24793.64 27852.51 2040.69 o 5 1 0 8023.96 20112.42 2371.75 o 6 1 0 24193.05 12913.71 2995.22 o 2 2 0 4264.78 9356.76 940.29 o 3 2 0 18208.43 17851.93 2069.18 o 4 2 0 34384.13 41881.55 1949.10 o 2 3 0 570005.19 373064.19 2173.66 o 3 3 0 34057.07 36852.42 2197.40 o 4 3 0 6672.96 13122.67 1816.13 o 0 4 0 19827.22 15978.81 1547.47 o 1 4 0 4760.25 5287.60 1209.62 o 2 4 0 187045.52 167623.20 2694.68 o 3 4 0 26415.73 25794.86 1035.27 o 4 4 0 65093.21 74360.88 2369.72 o 1 5 0 7321.60 5919.21 900.94 o 2 5 0 17014.59 20036.44 1336.49 o 3 5 0 40297.09 23428.54 1533.23 o 0 6 0 13596.42 22597.47 2246.93 o 1 6 0 2907.40 8445.64 1410.43 o 2 6 0 2136.28 7062.35 1277.46 o 3 6 0 19217.24 29807.71 2433.49 o 4 6 0 28227.36 28194.43 2577.32 o 1 7 0 23651.47 23624.60 1837.84 o 2 7 0 1319.77 4228.59 1366.34 o 3 7 0 7795.34 7343.21 1601.75 o 0 8 0 122185.11 126286.42 4052.20 o 1 8 0 31649.66 37958.25 2318.84 o 2 8 0 18593.27 19697.91 1669.59 o 3 8 0 4118.13 6406.99 1633.63 o 4 8 0 34752.86 32974.57 2429.42 o 5 8 0 3125.82 14243.42 4160.75 o 1 9 0 12966.06 24322.69 2413.82 o 2 9 0 24672.70 21400.74 1726.58 o 3 9 0 2675.90 4225.87 1138.39 o 4 9 0 26221.91 19029.66 2103.78 o 1 10 0 3522.60 5132.24 803.93 o 2 10 0 24055.73 24952.95 1630.24 o 3 10 0 6429.95 6883.24 1907.72 o 4 10 0 46198.95 33532.24 2571.21 o 1 11 0 6875.98 17330.22 1739.47 o 2 11 0 169338.28 184199.69 3411.09 o 3 11 0 518.39 4299.82 1394.83 o 4 11 0 10492.81 15570.40 3606.48 o 0 12 0 142881.77 156695.22 3835.78 o 1 12 0 8024.31 18071.74 1636.35 o 2 12 0 53594.02 50129.77 1912.46 o 4 12 0 27845.82 34705.22 3675.00 o 2 13 0 75210.05 82263.78 2312.73 o 4 13 0 11651.45 10701.39 2457.24 o 0 14 0 230917.97 263405.16 5154.63 o 1 14 0 4672.81 10637.62 1719.79 o 2 14 0 4979.60 11370.99 1590.89 o 4 14 0 31880.40 34422.32 3739.45 o 1 15 0 6752.79 17910.27 2090.21 o 2 15 0 55874.25 65667.61 2471.48 o 3 15 0 6661.12 16900.79 3165.51 o 4 15 0 15084.68 10168.15 2702.14 o 0 16 0 123862.14 151282.09 4809.99 o 1 16 0 5363.37 14804.47 2189.94 o 1 17 0 3601.98 9231.25 1864.97 o 2 17 0 41314.24 41775.04 2332.41 o 4 18 0 4728.33 11646.43 3514.21 o 1 19 0 5217.71 9392.04 2208.93 o 2 19 0 2041.71 6071.18 1704.19 o 3 19 0 1639.50 6430.74 2056.97 o 1 20 0 2528.40 8797.74 2206.90 o 3 21 0 5728.73 9207.51 2596.31 o 0 22 0 34408.96 18621.93 3695.35 o 2 23 0 21465.48 12668.80 2619.38 o 1 24 0 9003.17 8183.77 2056.97 o 2 24 0 6198.90 14843.14 2780.16 o 2 25 0 13887.45 10271.27 3090.20 o -3 1 1 16370.27 14328.90 1210.98 o -2 1 1 596.93 5463.31 1270.00 o -1 1 1 4243.26 6394.78 838.53 o 2 1 1 7389.74 3575.95 1133.64 o 3 1 1 13046.36 16228.47 1459.96 o -5 2 1 7047.27 9117.96 2300.52 o -3 2 1 40340.63 35666.54 1356.16 o -1 2 1 20841.99 16067.69 1312.06 o 1 2 1 95927.06 117125.72 2167.55 o 2 2 1 1448.51 4876.48 728.62 o 3 2 1 66835.62 72220.46 1575.97 o 4 2 1 3768.24 9022.30 2163.48 o -5 3 1 21918.81 26679.52 2706.22 o -4 3 1 360.93 2489.80 649.93 o -3 3 1 17205.94 18237.27 1118.04 o -1 3 1 6959.80 6309.30 1216.41 o 1 3 1 206695.53 201143.89 1786.96 o 3 3 1 13131.53 10932.73 835.13 o 4 3 1 21336.03 7935.47 2445.02 o -5 4 1 71994.84 54328.51 2889.39 o -4 4 1 891.40 14721.70 1537.98 o -3 4 1 45185.25 40688.21 1328.35 o -2 4 1 2980.62 3507.43 893.48 o -1 4 1 32206.64 18405.52 2053.58 o 1 4 1 1173.87 2535.93 735.41 o 3 4 1 44316.77 56407.86 1871.76 o -5 5 1 14485.16 14512.07 2121.42 o -4 5 1 4530.89 9206.15 1644.49 o -3 5 1 79093.94 64078.07 1329.70 o -1 5 1 4777.01 7660.71 1926.03 o 0 5 1 9467.82 15470.00 1592.93 o 1 5 1 293741.13 285701.41 2526.43 o 2 5 1 672.48 2970.80 874.48 o 3 5 1 42153.16 37163.14 1240.15 o 5 5 1 17417.13 26967.85 3785.58 o -5 6 1 15400.42 15177.60 2245.57 o -4 6 1 4751.22 4262.51 1302.57 o -3 6 1 8953.92 7541.99 1033.23 o -2 6 1 1937.40 8179.70 1286.28 o -1 6 1 459758.75 478374.56 4300.50 o 0 6 1 1011.30 12442.89 1361.59 o 1 6 1 63882.89 77475.50 1128.21 o 2 6 1 3909.08 3212.32 879.91 o 3 6 1 115577.45 134609.27 2185.19 o 4 6 1 10714.96 13216.29 3508.11 o 5 6 1 39091.05 36205.21 4058.98 o -3 7 1 207611.03 165760.27 2961.30 o -2 7 1 6127.11 2651.26 850.74 o -1 7 1 21907.72 33669.28 2114.63 o 0 7 1 6546.56 3928.73 1034.59 o 1 7 1 65789.09 58622.22 1562.40 o 2 7 1 4087.71 3077.99 969.46 o 3 7 1 14164.50 11889.98 1524.41 o 5 7 1 27077.38 15269.19 2935.52 o -6 8 1 4579.88 14279.37 4074.59 o -5 8 1 7020.37 7084.06 1964.70 o -4 8 1 9175.36 5074.58 1585.47 o -3 8 1 20255.99 25725.67 1495.91 o -2 8 1 1708.71 6760.45 1643.81 o -1 8 1 374773.66 432290.22 3870.38 o 1 8 1 4451.87 6485.69 1029.16 o 2 8 1 8764.38 3544.74 1014.24 o 3 8 1 42831.27 36769.65 1656.02 o 5 8 1 14100.38 14512.75 4421.94 o -6 9 1 7427.85 9215.65 2948.41 o -5 9 1 3638.84 7616.61 2043.40 o -4 9 1 2709.65 6381.21 1808.67 o -3 9 1 102816.78 83324.83 2498.62 o -2 9 1 8719.75 9679.01 1473.53 o 0 9 1 8464.18 6058.29 968.10 o 1 9 1 197204.72 216830.31 2669.58 o 2 9 1 36538.04 53671.80 2326.98 o 3 9 1 82658.79 97883.71 2326.30 o 5 9 1 25021.40 23275.89 5086.79 o -5 10 1 18862.36 11108.44 2202.83 o -4 10 1 7020.42 6917.84 1493.20 o -3 10 1 3131.44 6532.50 2007.44 o -2 10 1 10011.71 22942.79 1721.15 o -1 10 1 113900.67 129890.19 2417.21 o 1 10 1 3104.41 7236.70 1416.54 o 2 10 1 15493.74 22077.80 834.46 o 3 10 1 22680.87 19123.97 1914.50 o -4 11 1 1544.12 11957.14 2229.29 o -3 11 1 4072.97 3583.41 1104.47 o -2 11 1 14965.38 22252.84 1607.85 o -1 11 1 25197.07 47528.03 1962.67 o 0 11 1 305.10 3520.32 1088.18 o 1 11 1 20148.96 35698.43 1895.50 o 2 11 1 5368.70 14265.80 1786.96 o -3 12 1 9741.56 15874.34 2049.51 o -2 12 1 239.92 6172.26 1464.71 o -1 12 1 2302.56 4006.07 1101.07 o 1 12 1 87870.39 107058.66 2472.16 o 3 12 1 25633.97 23796.92 2398.21 o 4 12 1 6773.40 13567.71 4020.99 o -3 13 1 9811.78 5742.82 1602.43 o -2 13 1 3658.61 4419.90 1098.36 o -1 13 1 7049.57 5468.06 1368.37 o 0 13 1 2863.93 10835.71 1688.59 o 1 13 1 14886.89 16427.93 1510.84 o 2 13 1 5429.12 10255.67 2305.95 o 4 13 1 6989.46 22040.49 3244.88 o -3 14 1 4488.40 7858.13 1336.49 o -1 14 1 123284.75 121528.66 2763.20 o 0 14 1 38119.38 36014.57 1862.26 o 1 14 1 2135.92 5627.49 1536.62 o 3 14 1 8873.58 8268.58 2160.77 o 4 14 1 13892.99 17339.04 3726.56 o -5 15 1 8312.47 11646.43 3093.59 o -3 15 1 24655.36 17701.32 2417.21 o -1 15 1 16340.98 13696.61 1594.29 o 0 15 1 3375.49 7278.76 1493.88 o 1 15 1 57231.69 55122.93 2151.27 o -5 16 1 21157.10 14180.32 3420.59 o -3 16 1 5746.44 6700.75 1932.14 o -2 16 1 7462.76 6761.81 1531.19 o 0 16 1 5430.08 8470.07 1654.66 o 1 16 1 2625.92 7706.84 1617.35 o 3 16 1 27181.85 19887.87 3062.39 o -5 17 1 17705.04 16322.09 3304.58 o -3 17 1 18244.54 23275.89 3261.84 o -2 17 1 30450.85 26778.57 2812.73 o -1 17 1 11706.78 9650.52 1990.48 o 0 17 1 5919.82 9378.47 2339.87 o 1 17 1 158185.25 161248.09 3453.16 o 2 17 1 9212.49 8917.82 2326.30 o -5 18 1 16753.39 14661.32 3885.31 o -3 18 1 55147.07 64086.89 3384.63 o -2 18 1 3799.43 22372.92 2739.46 o -1 18 1 76856.49 80174.93 3191.29 o 1 18 1 10364.65 9565.71 2050.18 o 3 18 1 35819.77 31610.95 3619.37 o -3 19 1 18059.85 9771.28 2436.20 o -2 19 1 14585.29 5430.75 1793.74 o 1 19 1 24176.62 31342.30 2717.75 o 2 19 1 7332.90 10496.51 2514.22 o -1 20 1 35927.26 31351.80 2595.63 o 0 20 1 6232.18 6425.31 1830.38 o 3 20 1 20912.91 15426.58 3810.68 o -4 21 1 3157.64 8535.19 2822.90 o -3 21 1 41655.74 42861.18 3667.54 o -2 21 1 7528.42 8784.17 2107.85 o -1 21 1 16841.76 23286.75 2617.34 o 0 21 1 1723.04 10664.75 2297.13 o 1 21 1 23558.75 16296.99 2829.69 o 3 21 1 15089.48 18398.06 3670.93 o -1 22 1 25293.67 26729.72 2846.65 o 0 22 1 7788.36 18512.71 2818.15 o 0 23 1 15164.50 14639.61 2563.75 o 0 25 1 1033.96 9412.39 2339.19 o -2 26 1 6499.83 6785.55 2209.61 o -5 0 2 19341.93 10684.43 1763.21 o -4 0 2 178388.00 179460.25 3683.82 o -3 0 2 4113.68 4811.35 950.47 o -2 0 2 134991.25 167634.72 3815.43 o 1 0 2 20045.04 18343.11 2242.85 o 2 0 2 100288.98 119824.48 2968.76 o 3 0 2 6798.56 8166.81 2470.80 o 4 0 2 30963.86 22288.79 2995.22 o -5 1 2 6872.90 8257.04 1522.37 o -4 1 2 198967.84 221516.16 2961.30 o -2 1 2 51349.34 37895.83 1417.90 o -1 1 2 4735.85 3417.88 829.71 o 0 1 2 129330.03 146328.95 1792.38 o 1 1 2 35751.57 40158.36 2423.31 o 2 1 2 32777.15 46833.33 1725.22 o 4 1 2 58323.34 56083.58 2601.06 o 5 1 2 615.28 15959.14 4562.37 o -6 2 2 28631.63 35979.97 3675.00 o -4 2 2 12932.34 13855.36 1276.79 o -3 2 2 7043.96 6576.60 1017.63 o -2 2 2 172664.61 165794.19 2746.92 o -1 2 2 5491.15 4261.83 970.82 o 0 2 2 179.37 2561.03 672.99 o 1 2 2 30829.95 42367.97 1454.53 o 2 2 2 96532.02 116106.06 2744.89 o 4 2 2 10945.48 37102.76 3198.07 o -6 3 2 62584.61 56794.56 3564.42 o -5 3 2 1739.11 4851.38 1566.47 o -4 3 2 4756.15 7620.69 1285.60 o -2 3 2 57397.40 50909.95 1887.36 o -1 3 2 3011.49 7885.95 1056.98 o 0 3 2 111713.95 102611.62 1588.18 o 1 3 2 9011.22 4672.95 1113.29 o 2 3 2 24169.96 28203.93 2232.68 o 3 3 2 8873.25 12430.68 1877.19 o 4 3 2 6334.92 17524.93 2518.97 o -6 4 2 4774.88 17828.19 3172.29 o -4 4 2 41278.64 42298.77 1401.61 o -3 4 2 5301.96 3371.74 848.70 o -2 4 2 100292.48 90564.25 2370.40 o -1 4 2 4008.59 3887.34 1143.82 o 2 4 2 43631.94 47624.36 1882.61 o 3 4 2 13782.02 17472.69 1864.30 o 4 4 2 4867.97 9280.10 2101.06 o -4 5 2 1841.40 3530.49 980.32 o -3 5 2 14032.42 9806.55 962.00 o -2 5 2 161972.25 152668.13 3200.10 o -1 5 2 8839.98 4941.61 1169.60 o 0 5 2 66328.14 67126.20 1719.79 o 2 5 2 53079.27 81164.06 1278.82 o 3 5 2 24335.88 33379.59 2043.40 o -4 6 2 26335.89 21177.54 1229.30 o -3 6 2 3612.85 7046.74 858.88 o -2 6 2 108795.05 104709.96 1967.42 o -1 6 2 3392.98 8548.76 1389.40 o 1 6 2 5804.82 2217.75 402.30 o 2 6 2 21206.11 39279.13 1206.91 o 3 6 2 6207.85 14762.41 1684.52 o -5 7 2 5178.87 6802.51 1710.30 o -4 7 2 7110.14 3250.31 698.09 o -3 7 2 1245.71 3913.80 1016.27 o -2 7 2 52268.63 51425.55 2063.75 o -1 7 2 27564.73 13533.79 1594.29 o 0 7 2 71.68 2169.59 588.19 o 1 7 2 3461.98 3920.59 501.35 o 2 7 2 3161.16 6219.07 1045.44 o 3 7 2 18.05 6098.31 1561.72 o -5 8 2 7577.55 14012.75 2397.53 o -4 8 2 39834.33 33947.43 2191.97 o -2 8 2 4813.98 4605.11 945.04 o -1 8 2 38181.96 44069.45 2228.61 o 0 8 2 533.99 4820.85 801.21 o 1 8 2 2601.63 4683.81 789.00 o 2 8 2 8473.52 9466.66 1070.55 o 4 8 2 19237.93 9834.37 2886.00 o -6 9 2 10715.08 11912.37 2014.91 o -5 9 2 23132.10 8440.89 1788.99 o -4 9 2 10813.62 8650.53 1286.96 o -1 9 2 15291.39 22339.67 1721.15 o 0 9 2 544201.75 629261.19 3357.50 o 2 9 2 1642.84 3197.39 761.86 o 4 9 2 8097.25 18637.54 4771.32 o -6 10 2 13166.53 14498.50 2334.44 o -5 10 2 361.72 7470.75 1852.76 o -4 10 2 4705.44 6217.71 1965.38 o -3 10 2 7026.30 14053.46 2223.18 o -2 10 2 47038.16 47925.58 1842.59 o -1 10 2 3160.00 5386.65 1264.57 o 1 10 2 5929.19 5809.31 1026.45 o 2 10 2 41038.84 56445.86 1940.96 o -6 11 2 31407.29 30742.58 2918.56 o -5 11 2 5276.35 5286.92 1733.36 o -4 11 2 9638.39 17276.63 2172.98 o -3 11 2 11186.75 13786.84 1806.63 o -2 11 2 9588.17 6949.05 1403.65 o -1 11 2 6104.41 12302.46 1576.65 o 0 11 2 29278.14 32420.31 1460.64 o 1 11 2 23720.21 17462.52 1770.00 o 2 11 2 8740.73 15857.38 1743.54 o -4 12 2 36096.55 32461.69 2617.34 o -3 12 2 8482.26 14627.40 1534.58 o -2 12 2 211838.73 227742.70 3160.76 o -1 12 2 7065.99 15849.91 1708.94 o 1 12 2 28255.81 43620.33 1727.26 o 2 12 2 117881.13 127321.01 2723.18 o 3 12 2 17422.79 8624.75 2331.73 o 4 12 2 9396.31 18408.91 3329.68 o -4 13 2 50360.49 61525.86 3567.13 o -3 13 2 5798.25 8194.63 1741.50 o -2 13 2 31127.62 45610.82 1900.93 o -1 13 2 3068.88 5197.37 1589.54 o 0 13 2 73894.72 72754.38 2189.94 o 1 13 2 4225.48 9528.40 1287.64 o 2 13 2 12868.65 22505.21 2116.67 o 4 13 2 22363.41 24324.73 3201.46 o 7 13 2 572.76 18375.67 5727.90 o -4 14 2 17490.98 11856.74 2339.19 o -3 14 2 1465.58 6180.40 1569.18 o -2 14 2 14193.40 20743.35 1917.21 o -1 14 2 5608.03 11269.23 1793.74 o 0 14 2 14.32 3962.65 840.56 o 2 14 2 19907.35 34470.49 3310.69 o 4 14 2 13878.60 10047.39 3104.45 o -4 15 2 47830.87 45220.05 2961.30 o -3 15 2 17825.41 12141.67 1788.99 o -2 15 2 17808.69 18841.06 1819.52 o -1 15 2 7279.69 17540.53 2004.05 o 0 15 2 75163.20 65682.53 2350.04 o 1 15 2 9838.35 9801.80 1569.86 o 2 15 2 17183.22 23396.65 2322.23 o 4 15 2 20807.00 14856.71 3481.65 o -3 16 2 2016.89 6082.03 1724.54 o -2 16 2 45588.49 55907.19 2498.62 o -1 16 2 6090.88 13251.57 2301.20 o 0 16 2 5546.42 6261.13 1452.50 o 1 16 2 5245.50 8700.05 1994.55 o 2 16 2 19848.47 32065.50 2586.13 o -1 17 2 3817.57 7279.44 1936.21 o 0 17 2 413.08 11022.96 1941.64 o 1 17 2 179.68 7077.95 1683.16 o -2 18 2 6483.29 7544.70 1753.71 o 1 18 2 12557.02 9963.95 2277.45 o -4 19 2 5126.44 9795.70 2818.83 o -3 19 2 3594.75 6930.05 1952.49 o -2 19 2 2948.31 9174.27 2272.71 o -1 19 2 5512.91 9472.77 2370.40 o 0 19 2 1840.53 13048.72 2494.55 o 2 19 2 10682.07 6083.39 1560.36 o -3 20 2 4366.72 10931.37 2054.93 o -2 20 2 23422.85 17960.47 2470.80 o -1 20 2 2963.68 11087.41 2360.90 o 1 20 2 5714.39 6634.94 2168.23 o 2 20 2 14373.30 17516.11 2676.36 o -2 21 2 11663.92 13940.16 2552.21 o -2 22 2 28845.01 23482.81 3183.82 o 0 23 2 67902.74 58762.66 2650.58 o -2 24 2 14985.00 12940.17 2099.03 o -1 24 2 7467.46 6577.95 2144.48 o 0 24 2 1006.15 8670.20 2206.22 o 2 24 2 17206.96 11886.59 3831.03 o 0 25 2 56047.38 42513.83 3120.73 o -2 26 2 27511.78 17963.19 2696.04 o 2 26 2 16107.02 11449.00 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