# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_watkinsonite _shelx_title ' watkinsonite in P2(1)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 841.36 _exptl_crystal_F_000 1497.00 _reflns_d_resolution_high 0.7491 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 12.9517 _cell_length_b 4.1523 _cell_length_c 15.1551 _cell_angle_alpha 90.000 _cell_angle_beta 108.931 _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 2 0 0 8668.32 9743.91 1037.67 o 3 0 0 18252.27 21335.87 2019.13 o 4 0 0 241.79 113.48 300.57 o 5 0 0 1667.66 2116.30 394.81 o 6 0 0 67916.10 78581.84 8564.05 o 7 0 0 1147.45 1197.53 474.54 o 8 0 0 37571.69 40733.29 3449.77 o 9 0 0 4312.99 4193.44 714.16 o 10 0 0 12110.83 12881.73 1063.45 o 11 0 0 7169.83 7752.55 960.95 o 12 0 0 36791.04 38800.09 2078.70 o 13 0 0 1026.93 1995.83 1021.26 o 14 0 0 6912.38 8576.18 1496.06 o 15 0 0 17710.97 17781.63 2678.96 o 1 1 0 755.69 860.60 255.50 o 2 1 0 30124.22 27657.52 2455.75 o 3 1 0 21270.96 20077.45 1138.43 o 4 1 0 6939.34 5957.73 416.84 o 5 1 0 408.45 510.08 197.93 o 6 1 0 781.65 758.42 239.64 o 7 1 0 1790.44 2125.83 324.08 o 8 1 0 106.80 307.27 297.63 o 9 1 0 112786.63 113119.57 6998.43 o 10 1 0 57109.35 57710.66 1638.86 o 11 1 0 1575.42 752.20 586.88 o 12 1 0 13226.98 12004.95 1066.73 o 13 1 0 6788.07 6267.30 953.09 o 14 1 0 4840.08 4376.07 983.66 o 15 1 0 5361.93 5603.66 1193.44 o 16 1 0 1558.91 2668.75 2149.02 o 3 2 0 9256.76 9581.28 1111.46 o 4 2 0 870.47 1058.37 422.43 o 5 2 0 2199.35 2544.23 495.40 o 6 2 0 45210.35 42709.63 2562.07 o 7 2 0 1369.54 1029.29 650.63 o 8 2 0 30959.38 26698.43 2673.15 o 9 2 0 2589.37 2267.30 661.06 o 10 2 0 9337.15 8549.99 933.98 o 11 2 0 5783.33 5600.79 857.12 o 13 2 0 599.64 348.64 780.28 o 14 2 0 5577.38 4201.35 1093.05 o 1 3 0 1585.47 2135.00 681.66 o 3 3 0 12758.11 13067.25 1113.35 o 4 3 0 2479.53 2769.31 727.96 o 5 3 0 436.92 1289.78 628.37 o 6 3 0 771.57 1069.67 730.72 o 7 3 0 428.01 233.06 457.37 o 8 3 0 95.50 174.14 566.82 o 11 3 0 657.18 1836.60 770.98 o 12 3 0 7742.89 6276.50 1136.50 o 13 3 0 4635.29 3802.30 1181.06 o 1 4 0 764.61 -689.43 967.47 o 2 4 0 1764.45 1414.46 1112.45 o 3 4 0 3517.47 2508.20 1142.34 o 4 4 0 814.48 574.21 683.98 o 5 4 0 1395.55 2401.81 813.76 o 6 4 0 18110.13 18362.94 1954.37 o 7 4 0 1023.43 1823.41 777.60 o 8 4 0 16152.06 15680.08 1130.40 o 9 4 0 1082.58 1574.01 896.36 o 10 4 0 4472.60 3904.38 1139.16 o 1 5 0 1056.77 2220.97 1549.90 o 2 5 0 8567.77 7845.23 2488.60 o 3 5 0 4387.57 3905.05 1673.14 o 4 5 0 580.15 813.64 1432.02 o 5 5 0 148.39 979.90 1286.87 o 6 5 0 243.86 -580.17 1416.96 o -16 0 1 2884.51 2800.63 1974.95 o -15 0 1 3706.61 3296.44 1969.42 o -14 0 1 20.48 -334.99 954.43 o -13 0 1 2674.68 3613.04 899.66 o -12 0 1 61244.54 63265.09 2308.49 o -11 0 1 957.01 1166.50 636.08 o -10 0 1 8995.74 9728.76 904.32 o -9 0 1 4102.17 4477.13 676.25 o -7 0 1 347.44 248.09 361.42 o -6 0 1 17225.84 18180.78 1193.22 o -5 0 1 3785.77 4178.14 463.96 o -4 0 1 4134.31 4749.33 384.66 o -3 0 1 40259.44 41587.82 1127.38 o -2 0 1 6032.04 6192.90 238.00 o 0 0 1 23.99 -44.63 156.20 o 1 0 1 1134.15 1419.38 255.64 o 4 0 1 6778.75 8470.67 858.34 o 5 0 1 17500.59 19461.15 2035.76 o 6 0 1 14816.07 17020.82 1740.42 o 7 0 1 138977.11 157442.28 12532.18 o 8 0 1 23821.99 27638.21 1994.30 o 9 0 1 64449.47 69187.52 4804.32 o 10 0 1 1285.31 971.72 635.93 o 11 0 1 16871.17 18147.94 1294.58 o 12 0 1 120.09 55.48 701.35 o 13 0 1 12991.85 14250.27 1656.61 o 14 0 1 1817.98 2287.31 1617.86 o 15 0 1 1073.80 1896.76 1785.18 o -16 1 1 1662.14 1638.05 1896.84 o -15 1 1 778.69 217.35 878.59 o -14 1 1 12350.81 12668.24 1269.75 o -13 1 1 5694.01 6292.54 949.96 o -12 1 1 29435.30 28315.66 1389.33 o -11 1 1 57218.91 57324.85 3447.52 o -10 1 1 9479.30 10695.09 767.62 o -9 1 1 45003.31 46458.33 2751.78 o -8 1 1 2065.68 1928.36 329.07 o -7 1 1 1958.80 2357.92 302.26 o -6 1 1 211848.53 208421.86 11208.03 o -5 1 1 534.54 406.71 169.82 o -4 1 1 8872.90 7745.07 605.31 o -3 1 1 644392.38 615258.13 43610.26 o -2 1 1 604.55 513.54 183.89 o -1 1 1 24.12 -182.75 216.62 o 0 1 1 7061.07 7714.45 709.94 o 2 1 1 567.94 498.77 491.19 o 3 1 1 9737.14 9313.62 565.10 o 4 1 1 6697.26 6433.07 415.75 o 5 1 1 31780.38 32677.54 1899.67 o 6 1 1 849.48 1061.31 281.65 o 7 1 1 25.75 -129.46 264.53 o 8 1 1 43.13 56.68 320.05 o 9 1 1 88047.35 87451.96 3992.74 o 10 1 1 14732.02 15291.48 1666.49 o 11 1 1 5466.23 4951.22 783.20 o 12 1 1 52567.78 51307.54 3397.16 o 13 1 1 1976.99 1956.28 790.67 o 14 1 1 11290.51 11611.13 1263.91 o 15 1 1 18.18 -24.51 996.14 o -15 2 1 2947.55 2852.65 1273.57 o -14 2 1 6.07 -674.05 803.76 o -13 2 1 2240.45 1357.54 830.08 o -11 2 1 819.64 645.74 624.04 o -10 2 1 5616.57 4959.79 792.22 o -9 2 1 3630.22 3297.60 691.39 o -7 2 1 210.14 150.81 420.51 o -6 2 1 13880.03 13502.03 638.98 o -5 2 1 5108.17 5725.00 601.10 o -4 2 1 4706.29 5536.51 569.37 o -3 2 1 25299.14 27377.66 2039.77 o -2 2 1 5397.45 5577.20 658.84 o -1 2 1 3789.90 4159.36 469.52 o 0 2 1 137.70 75.20 307.42 o 1 2 1 409.63 578.33 244.38 o 2 2 1 2187.57 1903.86 556.35 o 3 2 1 108073.10 115979.05 4349.13 o 4 2 1 6693.73 5920.51 834.46 o 5 2 1 10455.97 9317.72 980.37 o 6 2 1 9437.92 9022.45 992.65 o 7 2 1 104346.47 90283.22 8995.87 o 10 2 1 1223.46 1262.82 774.63 o 11 2 1 14141.03 11733.43 1112.62 o 12 2 1 69.35 387.63 639.75 o 13 2 1 10318.35 8764.22 1185.26 o 14 2 1 1477.25 651.43 985.79 o -13 3 1 3320.77 2890.18 1089.34 o -12 3 1 17090.95 14426.63 1391.74 o -10 3 1 6085.99 5627.40 967.27 o -9 3 1 24074.43 22004.30 1706.67 o -8 3 1 578.57 315.27 439.41 o -7 3 1 1915.93 2070.78 512.65 o -6 3 1 101980.81 103999.57 7803.35 o -5 3 1 222.85 -295.37 534.15 o -4 3 1 5995.79 7341.09 873.43 o -2 3 1 1117.50 1755.89 619.20 o -1 3 1 5.65 83.40 491.30 o 1 3 1 8323.02 10237.89 1000.34 o 2 3 1 253.64 -84.31 591.20 o 3 3 1 3820.98 5164.47 851.28 o 4 3 1 1884.34 1419.07 670.85 o 5 3 1 21143.80 21843.29 2297.27 o 6 3 1 146.21 170.09 530.85 o 7 3 1 127.80 125.07 402.55 o 8 3 1 39.00 146.40 541.48 o 10 3 1 7270.11 6696.39 1015.22 o 11 3 1 3380.04 3183.64 877.63 o 12 3 1 32025.99 27280.72 2441.80 o 13 3 1 1004.84 1350.04 1260.78 o -11 4 1 493.69 850.09 1838.29 o -10 4 1 1993.89 1407.11 976.48 o -9 4 1 1505.81 1612.36 669.26 o -8 4 1 7074.54 6809.58 884.95 o -7 4 1 69.98 -615.19 615.19 o -6 4 1 6351.41 7206.57 1053.99 o -5 4 1 3825.12 4592.93 902.76 o -4 4 1 3496.82 4207.28 1247.36 o -3 4 1 9749.48 12203.22 1706.13 o -2 4 1 2766.71 1784.74 1174.20 o -1 4 1 2524.31 3442.61 1277.29 o 0 4 1 115.76 8.24 946.29 o 1 4 1 68.20 56.69 1054.48 o 2 4 1 502.81 757.24 1013.61 o 3 4 1 38961.91 39046.68 3998.01 o 4 4 1 3719.46 3953.00 898.41 o 5 4 1 3723.04 3633.12 903.52 o 6 4 1 3851.40 4858.61 996.19 o 8 4 1 9891.72 9147.40 939.81 o 9 4 1 20475.11 18114.94 1516.10 o 10 4 1 881.86 989.58 943.90 o -6 5 1 37088.71 33257.36 3473.15 o -5 5 1 69.84 1388.68 1488.37 o -4 5 1 2321.53 838.11 1352.71 o -3 5 1 90811.05 88690.02 6710.46 o -2 5 1 481.66 1407.67 1464.63 o -1 5 1 6.06 1317.63 1440.56 o 0 5 1 1392.62 1857.75 1575.87 o 1 5 1 4118.74 5245.51 1975.02 o 2 5 1 281.40 778.05 1491.06 o 3 5 1 1194.44 117.20 2030.65 o 4 5 1 358.13 -125.27 1327.53 o 5 5 1 8799.39 8742.80 1902.80 o 6 5 1 72.37 -11.16 1628.93 o -16 0 2 1270.76 943.95 1363.43 o -15 0 2 44926.11 46987.76 2684.03 o -13 0 2 24995.96 26640.78 1521.49 o -12 0 2 2819.03 2683.23 752.09 o -11 0 2 176.96 283.52 533.76 o -10 0 2 3382.62 3512.31 667.49 o -9 0 2 70017.52 69153.55 7666.39 o -8 0 2 3703.75 4117.95 562.51 o -7 0 2 733.65 869.45 356.73 o -6 0 2 107537.90 114642.34 5206.32 o -5 0 2 34737.01 34155.83 1716.02 o -4 0 2 1229.15 1218.81 242.38 o -3 0 2 15530.36 15180.20 611.31 o 0 0 2 1250.66 982.08 513.36 o 2 0 2 6766.33 7758.61 783.87 o 3 0 2 31144.07 36429.86 4583.09 o 4 0 2 27531.48 30497.56 1933.75 o 5 0 2 6112.56 6320.95 666.70 o 7 0 2 560.48 589.11 522.89 o 8 0 2 16537.87 18166.81 1171.16 o 9 0 2 31997.90 35358.93 2475.73 o 10 0 2 10692.03 11865.73 1130.82 o 11 0 2 10921.62 12049.52 1198.55 o 12 0 2 6784.75 7086.66 1105.50 o 13 0 2 7949.49 7374.91 1372.70 o 14 0 2 4528.64 3169.00 1740.72 o 15 0 2 6260.03 5445.53 2164.82 o -16 1 2 597.85 -654.58 1116.50 o -15 1 2 37115.13 33972.02 1792.67 o -14 1 2 367.99 117.63 717.66 o -13 1 2 1262.60 1071.25 709.32 o -12 1 2 6145.31 6106.68 742.95 o -11 1 2 10852.76 11597.28 838.04 o -10 1 2 1279.93 1596.12 484.00 o -9 1 2 944.43 1222.66 327.69 o -8 1 2 5145.04 5035.81 402.20 o -7 1 2 2197.80 1937.65 282.66 o -6 1 2 87209.53 82166.66 5484.21 o -5 1 2 324.94 254.61 157.05 o -4 1 2 3530.14 3425.36 216.43 o -3 1 2 472044.38 453562.19 24877.10 o -2 1 2 1.38 -48.59 205.67 o -1 1 2 3871.92 3996.75 494.88 o 0 1 2 153961.77 163216.39 20713.87 o 2 1 2 79.20 177.03 285.47 o 4 1 2 130290.14 129944.43 4376.53 o 5 1 2 46995.12 49171.08 3587.88 o 6 1 2 33583.27 35797.04 2550.76 o 7 1 2 16000.26 15897.02 891.81 o 8 1 2 21313.25 22662.65 1111.11 o 9 1 2 10703.69 10137.87 1235.66 o 10 1 2 15670.82 13668.22 1007.13 o 11 1 2 319.37 -61.84 553.24 o 12 1 2 2234.42 1756.92 724.59 o 13 1 2 11333.71 10774.09 1162.97 o 14 1 2 14099.52 13570.25 1368.85 o 15 1 2 2705.41 3033.93 1165.28 o -14 2 2 9648.33 8086.48 1220.86 o -13 2 2 19638.54 17108.25 1359.38 o -12 2 2 2160.23 2431.59 766.92 o -11 2 2 228.93 359.19 564.03 o -10 2 2 3038.96 3182.59 693.46 o -9 2 2 49166.97 43950.46 3027.21 o -8 2 2 2701.47 2049.19 549.93 o -7 2 2 1067.48 1122.77 428.43 o -6 2 2 65722.83 63014.60 2408.27 o -5 2 2 27424.00 27508.71 967.82 o -4 2 2 540.15 468.75 326.09 o -3 2 2 11936.26 13133.49 999.42 o -2 2 2 4178.55 4871.51 470.01 o -1 2 2 6781.84 7608.35 958.39 o 0 2 2 1304.18 1181.18 281.81 o 1 2 2 79.56 187.72 244.15 o 2 2 2 6841.16 7046.32 749.11 o 3 2 2 22682.71 23395.25 1626.80 o 4 2 2 15604.82 14804.29 2014.50 o 5 2 2 3589.43 3760.05 611.56 o 6 2 2 234833.48 214288.61 11804.01 o 7 2 2 73.01 -216.65 392.51 o 9 2 2 23508.68 20411.55 2004.83 o 10 2 2 8938.84 8136.48 934.63 o 11 2 2 7439.75 6076.93 951.91 o 12 2 2 5060.57 4432.85 945.43 o 13 2 2 6383.72 5627.82 1099.18 o 14 2 2 3911.47 3262.90 1173.61 o -13 3 2 545.71 -79.97 864.80 o -12 3 2 3759.14 2684.78 959.89 o -11 3 2 7486.36 6144.70 1011.50 o -10 3 2 869.43 82.02 618.55 o -9 3 2 384.58 561.47 586.82 o -8 3 2 4224.07 4164.66 623.66 o -7 3 2 461.44 544.85 457.13 o -6 3 2 42645.47 44125.56 2249.94 o -5 3 2 20.34 -194.83 495.42 o -4 3 2 433.22 850.63 556.26 o -3 3 2 196889.23 220222.89 8323.22 o -2 3 2 49.78 -364.07 473.21 o -1 3 2 2627.30 2271.73 504.02 o 0 3 2 60555.89 68349.47 3343.48 o 1 3 2 16624.75 17712.80 1244.79 o 2 3 2 144.24 353.16 638.27 o 3 3 2 7778.06 8813.21 1144.31 o 4 3 2 72768.22 75274.32 6142.57 o 5 3 2 29728.09 30474.42 2442.36 o 6 3 2 15824.01 14813.56 1165.40 o 7 3 2 7344.38 7886.59 870.80 o 8 3 2 14234.06 12288.60 1388.99 o 9 3 2 5185.38 5212.22 887.09 o 10 3 2 10176.85 9579.66 1127.83 o 11 3 2 218.17 523.06 789.06 o 12 3 2 1554.21 1564.38 933.00 o 13 3 2 6357.33 5054.96 1595.72 o -11 4 2 164.74 -1005.03 1601.93 o -10 4 2 1503.69 1839.64 969.09 o -9 4 2 22888.02 20994.40 1306.60 o -8 4 2 1294.01 1586.97 638.81 o -7 4 2 876.82 846.07 690.87 o -6 4 2 25433.47 25871.83 1480.52 o -5 4 2 13038.24 12671.25 1246.34 o -4 4 2 210.56 -204.80 1333.28 o -3 4 2 5018.58 5375.81 1352.87 o -2 4 2 3891.48 5509.29 1418.60 o -1 4 2 4679.13 5568.46 1434.38 o 0 4 2 792.30 1087.55 1132.47 o 1 4 2 9.45 -561.06 1017.48 o 2 4 2 3710.44 4718.88 1289.16 o 3 4 2 8884.47 10216.66 1190.27 o 4 4 2 5197.81 5770.11 1023.21 o 5 4 2 1287.66 932.05 768.06 o 6 4 2 98378.72 92666.10 4061.11 o 7 4 2 3.93 371.40 570.59 o 8 4 2 4724.37 3638.02 735.55 o 9 4 2 10863.12 10274.08 1297.95 o 10 4 2 4924.16 4029.70 1187.45 o -6 5 2 14203.01 15123.35 3962.21 o -5 5 2 9.14 -1248.00 1248.00 o -4 5 2 71.20 -102.03 1409.14 o -3 5 2 65933.79 62784.56 3550.42 o -2 5 2 52.27 -795.32 1377.18 o -1 5 2 934.47 133.69 1308.22 o 0 5 2 20735.83 19274.34 2394.96 o 1 5 2 5976.73 5651.92 1740.69 o 2 5 2 57.72 113.06 1415.43 o 3 5 2 2639.80 2687.85 1537.58 o 4 5 2 27149.34 29000.56 3003.37 o 5 5 2 12012.87 11093.54 2265.58 o 6 5 2 5521.67 5992.18 1986.23 o -16 0 3 250.71 -472.30 1285.30 o -15 0 3 79.11 35.94 1064.09 o -14 0 3 25510.88 25972.78 1588.92 o -13 0 3 6.77 -198.80 632.78 o -12 0 3 52585.10 52904.51 1792.34 o -11 0 3 303.40 774.55 523.81 o -10 0 3 12865.77 13171.78 932.09 o -9 0 3 6527.86 6751.42 675.42 o -8 0 3 139.21 -17.81 324.16 o -7 0 3 1054.31 1277.70 345.15 o -6 0 3 707889.94 727092.94 17873.48 o -5 0 3 854.59 799.10 236.56 o -4 0 3 409.69 533.56 203.32 o -3 0 3 53957.48 51656.21 3314.06 o -1 0 3 4.27 98.14 138.26 o 2 0 3 54834.25 73950.77 9509.65 o 4 0 3 66900.03 77829.06 7241.75 o 5 0 3 9453.82 8982.52 1114.72 o 6 0 3 32195.00 34964.16 2430.40 o 7 0 3 3206.03 4356.26 948.45 o 8 0 3 34743.70 36672.89 1844.23 o 9 0 3 34581.36 35418.62 1797.00 o 10 0 3 32226.68 33451.50 2342.85 o 11 0 3 281.55 165.53 752.73 o 12 0 3 6392.01 6560.58 1258.03 o 13 0 3 39244.04 34915.52 2948.72 o 14 0 3 5158.33 4697.77 1930.44 o 15 0 3 10920.44 10881.17 2644.96 o -16 1 3 13030.46 13630.79 1479.18 o -15 1 3 8136.23 8555.61 1159.46 o -14 1 3 4757.46 5009.76 934.11 o -13 1 3 11.18 50.05 573.28 o -12 1 3 7003.75 8222.14 771.31 o -11 1 3 2623.23 2923.46 558.12 o -10 1 3 1061.85 1204.64 356.63 o -9 1 3 120.83 42.09 267.21 o -8 1 3 20893.45 19952.25 621.04 o -7 1 3 2849.65 3032.93 302.82 o -6 1 3 6063.85 6369.49 555.43 o -5 1 3 13399.55 12189.83 913.89 o -4 1 3 6417.32 5662.25 289.18 o -3 1 3 134987.73 125527.17 6167.68 o -2 1 3 6951.34 6889.53 518.14 o -1 1 3 11607.07 11762.05 1219.53 o 1 1 3 21906.67 20600.95 1654.37 o 2 1 3 23237.95 24146.35 1794.32 o 3 1 3 312949.53 309827.75 14770.45 o 4 1 3 58870.07 55584.56 1971.12 o 5 1 3 7229.03 7585.29 682.17 o 6 1 3 2091.58 2129.36 387.74 o 7 1 3 53161.66 57282.60 2325.44 o 8 1 3 2929.16 3244.53 631.75 o 9 1 3 659.64 661.90 531.97 o 10 1 3 135.65 282.11 572.67 o 11 1 3 5252.89 4870.77 849.20 o 12 1 3 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