# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title 'Ba19 In9 N9 C 2/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 3546.37 _exptl_crystal_F_000 6272.00 _reflns_d_resolution_high 0.7103 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 57.3339 _cell_length_b 7.9101 _cell_length_c 10.1991 _cell_angle_alpha 90.000 _cell_angle_beta 97.237 _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 2066.06 -62.73 88.71 o 4 0 0 576.64 125.46 250.92 o 6 0 0 4933.70 4300.80 564.57 o 8 0 0 1520.62 3777.95 801.76 o 10 0 0 45779.66 65028.74 4012.21 o 12 0 0 18074.23 27592.72 4140.19 o 14 0 0 6755.65 10024.33 1505.52 o 16 0 0 171018.38 207706.80 24966.61 o 18 0 0 329383.72 421959.53 52818.81 o 20 0 0 1084909.75 1235164.63 148858.72 o 22 0 0 1187327.63 1362105.25 145534.03 o 24 0 0 123699.73 132826.36 13236.07 o 26 0 0 27536.10 30092.89 3450.16 o 28 0 0 98210.63 101040.40 5708.45 o 30 0 0 142825.86 151472.11 9974.10 o 32 0 0 12835.63 13959.56 1870.09 o 34 0 0 553194.75 585893.81 33435.18 o 36 0 0 1773947.88 1872643.50 90268.74 o 38 0 0 46488.32 62604.73 6273.02 o 40 0 0 386196.69 384180.06 4767.92 o 42 0 0 848100.31 796798.88 19697.28 o 44 0 0 271768.22 274758.25 12169.66 o 46 0 0 172860.19 166736.84 9911.37 o 48 0 0 900992.88 884746.56 22206.49 o 50 0 0 103945.63 106641.33 8531.31 o 52 0 0 756885.00 730806.69 20951.88 o 54 0 0 205405.88 187814.20 11291.43 o 56 0 0 102967.02 106641.33 9033.15 o 58 0 0 73695.84 69505.05 7904.00 o 60 0 0 30676.74 25970.30 6147.56 o 62 0 0 520.47 4140.19 4892.95 o 64 0 0 12700.99 22331.95 6398.48 o 66 0 0 32380.71 31365.10 6523.94 o 68 0 0 39610.76 43660.22 7402.16 o 70 0 0 25240.47 22708.33 6649.40 o 72 0 0 34558.98 43032.91 7653.08 o 74 0 0 7158.62 5645.72 5645.72 o 76 0 0 10210.34 11793.28 6649.40 o 78 0 0 42989.24 51815.14 8656.77 o 1 1 0 26967.09 35817.70 3652.35 o 3 1 0 12385.89 15426.30 1893.82 o 5 1 0 34568.59 43758.45 5358.82 o 7 1 0 88679.08 109392.63 10285.71 o 9 1 0 12562.85 14207.02 1119.60 o 11 1 0 9140.83 10271.94 833.00 o 13 1 0 4122.87 6655.79 715.76 o 15 1 0 16683.01 18335.66 2074.34 o 17 1 0 41497.06 43646.10 5289.94 o 19 1 0 49.93 258.30 1146.47 o 21 1 0 38524.52 43830.73 4712.46 o 23 1 0 25280.07 26493.24 2311.53 o 25 1 0 3134.05 4352.04 1419.85 o 27 1 0 31514.00 30744.94 2100.67 o 29 1 0 128939.23 134198.78 11847.76 o 31 1 0 68915.77 71426.04 4237.91 o 33 1 0 41441.42 40520.00 2547.17 o 35 1 0 52660.93 55554.88 3188.03 o 37 1 0 11621.19 10496.81 2007.04 o 39 1 0 18475.51 18051.61 2266.49 o 41 1 0 5204.50 6153.11 1993.46 o 43 1 0 21327.91 23613.46 2511.52 o 45 1 0 12996.66 12598.55 2266.49 o 47 1 0 475.69 1338.24 2643.72 o 49 1 0 9827.98 8722.98 3190.01 o 51 1 0 1485.91 1051.94 2882.18 o 53 1 0 95200.06 87575.90 5810.25 o 55 1 0 69967.34 68542.23 5409.37 o 57 1 0 2.14 -125.46 3016.27 o 59 1 0 14209.49 11187.14 3674.42 o 61 1 0 532.82 1737.54 3237.15 o 63 1 0 37725.45 41514.03 4876.84 o 65 1 0 2495.18 1796.59 3318.79 o 67 1 0 20093.92 18738.84 4255.50 o 69 1 0 19889.42 20448.92 4425.06 o 71 1 0 37443.68 39873.86 5277.92 o 73 1 0 8893.63 9113.11 4029.91 o 75 1 0 20248.22 23064.86 4908.65 o 77 1 0 14275.17 14300.12 4699.33 o 2 2 0 53153.45 41212.59 4628.18 o 4 2 0 26916.46 19106.39 2564.12 o 6 2 0 140480.77 199849.31 24989.88 o 8 2 0 190850.94 246961.11 27547.47 o 10 2 0 442189.63 505866.59 54231.32 o 12 2 0 854918.25 1001625.63 68594.20 o 14 2 0 18945.95 28322.88 2349.23 o 16 2 0 228723.53 290553.31 23360.15 o 18 2 0 10281.41 25198.62 1588.10 o 20 2 0 300519.50 310666.66 20498.99 o 22 2 0 256905.25 335163.34 13292.12 o 24 2 0 193660.39 184722.55 12096.57 o 26 2 0 3502291.00 3659327.25 229124.22 o 28 2 0 482884.34 464279.13 35237.27 o 30 2 0 155230.03 153058.30 8783.47 o 32 2 0 95405.09 99973.34 3636.87 o 34 2 0 28748.16 29733.67 2508.35 o 36 2 0 29494.67 33338.70 3556.51 o 38 2 0 40940.68 34008.38 2790.35 o 40 2 0 30967.26 34247.69 2841.04 o 42 2 0 88341.55 95168.05 4130.94 o 44 2 0 90490.75 76689.83 3914.45 o 46 2 0 5859.64 6269.69 2267.41 o 48 2 0 343310.97 332371.50 8907.31 o 50 2 0 22646.64 26244.10 3811.60 o 52 2 0 21813.50 23996.78 3763.30 o 54 2 0 1448.02 5512.88 3261.97 o 56 2 0 105173.55 98032.43 6208.07 o 58 2 0 19.30 1144.58 2833.38 o 60 2 0 250250.38 252714.80 15996.21 o 62 2 0 264596.66 250644.19 13047.88 o 64 2 0 55184.86 61842.01 5569.99 o 66 2 0 8400.59 8687.37 3624.31 o 68 2 0 24305.59 23795.68 4537.20 o 70 2 0 47781.05 48088.89 5498.12 o 72 2 0 81126.96 77422.56 6608.74 o 74 2 0 172543.78 170196.34 9224.96 o 76 2 0 849.04 1756.45 3992.13 o 78 2 0 40688.68 42907.45 8405.85 o 1 3 0 41569.58 40097.00 2793.43 o 3 3 0 171.09 1285.97 1024.38 o 5 3 0 154327.92 150748.78 10924.68 o 7 3 0 96243.24 90077.12 8014.63 o 9 3 0 53901.48 66653.33 6586.42 o 11 3 0 8757.17 10529.16 1398.49 o 13 3 0 13248.91 20342.66 1552.13 o 15 3 0 370783.34 379150.50 23372.35 o 17 3 0 166656.52 153660.25 9362.22 o 19 3 0 3649.62 1370.31 873.68 o 21 3 0 88224.41 73323.51 5577.46 o 23 3 0 63536.67 52568.63 2897.38 o 25 3 0 38133.46 30938.45 2245.47 o 27 3 0 215226.92 208820.02 10104.63 o 29 3 0 59243.73 62728.79 3476.46 o 31 3 0 21022.72 20640.88 1505.49 o 33 3 0 26844.37 28374.12 2529.24 o 35 3 0 3781.76 4200.37 1823.35 o 37 3 0 46255.74 40263.41 3753.35 o 39 3 0 10991.16 7239.98 2170.62 o 41 3 0 8280.42 7162.52 2193.90 o 43 3 0 7284.56 5729.36 2245.47 o 45 3 0 22665.71 21160.69 2744.89 o 47 3 0 421.79 -42.47 2065.96 o 49 3 0 6099.57 5645.72 2284.22 o 51 3 0 21120.72 23852.24 2964.39 o 53 3 0 26051.48 23491.90 3891.33 o 55 3 0 3742.76 2428.69 2947.17 o 57 3 0 172.73 -1577.22 2785.00 o 59 3 0 119205.16 112610.52 9534.99 o 61 3 0 17980.55 17080.70 3887.57 o 63 3 0 346.08 676.40 3013.66 o 65 3 0 14364.14 14493.46 3980.31 o 67 3 0 16657.63 17374.93 4144.13 o 69 3 0 9.72 815.49 3637.27 o 71 3 0 14866.10 16809.21 4463.61 o 73 3 0 274.59 -306.36 3802.33 o 75 3 0 31410.68 33438.55 5455.36 o 0 4 0 12576723.00 13938272.00 99991.92 o 2 4 0 19237.86 31106.56 6398.48 o 4 4 0 6635.06 6358.44 2083.36 o 6 4 0 59842.74 60157.64 6077.04 o 8 4 0 4496.56 4407.40 1364.98 o 10 4 0 3003.49 2915.37 1386.21 o 12 4 0 707.21 2985.35 1375.77 o 14 4 0 57882.35 61254.43 4989.39 o 16 4 0 250329.94 283559.44 17795.32 o 18 4 0 195160.59 203312.64 12903.19 o 20 4 0 303224.22 341434.25 19265.06 o 22 4 0 166818.08 188020.45 11270.81 o 24 4 0 37681.82 40972.71 3621.73 o 26 4 0 362.01 127.53 1283.72 o 28 4 0 385.35 583.07 1302.84 o 30 4 0 97578.82 102637.08 8981.89 o 32 4 0 1805.52 3162.93 1366.33 o 34 4 0 411004.34 381583.00 10070.15 o 36 4 0 744853.63 716032.50 31870.77 o 38 4 0 9505.06 11545.39 2370.56 o 40 4 0 265093.22 250349.47 15245.58 o 42 4 0 279531.31 270967.59 11053.34 o 44 4 0 47075.86 52947.32 3543.38 o 46 4 0 126240.52 115889.23 6881.59 o 48 4 0 415097.75 423648.38 26784.20 o 50 4 0 21284.88 22571.78 3017.52 o 52 4 0 545877.88 549012.06 11372.22 o 54 4 0 159101.42 148931.75 7584.65 o 56 4 0 68710.10 71158.07 5798.07 o 58 4 0 15376.95 12571.43 3647.42 o 60 4 0 26330.72 26986.95 4358.50 o 62 4 0 1209.42 3427.58 3255.51 o 64 4 0 488.53 666.41 3271.83 o 66 4 0 7989.92 9499.57 3732.14 o 68 4 0 30908.01 34212.65 5108.80 o 70 4 0 48895.27 43793.23 5632.81 o 72 4 0 14605.56 13704.42 4552.64 o 74 4 0 4069.90 5645.72 6649.40 o 1 5 0 53603.16 60853.99 4391.12 o 3 5 0 3040.23 4215.47 2438.42 o 5 5 0 122196.15 148774.67 6053.14 o 7 5 0 189058.47 217484.63 7108.05 o 9 5 0 65767.61 69030.18 6203.62 o 11 5 0 4924.96 5999.69 1719.57 o 13 5 0 30220.82 32121.33 2987.93 o 15 5 0 235753.05 253983.45 16246.66 o 17 5 0 223594.44 232621.38 13219.32 o 19 5 0 650.18 959.53 1249.31 o 21 5 0 68727.90 69054.37 6142.44 o 23 5 0 21002.59 20329.66 1669.12 o 25 5 0 7.00 1430.43 1478.50 o 27 5 0 207047.19 206047.45 11855.03 o 29 5 0 46653.84 48647.86 3902.58 o 31 5 0 45029.57 39041.38 3040.38 o 33 5 0 130120.36 114085.05 7461.76 o 35 5 0 109385.04 100468.79 5228.23 o 37 5 0 46663.54 47627.84 3276.57 o 39 5 0 48261.83 45961.96 3366.25 o 41 5 0 14349.74 15796.97 2512.22 o 43 5 0 15810.83 13997.03 2526.13 o 45 5 0 7156.73 5638.28 2284.22 o 47 5 0 6762.79 6628.36 2400.98 o 49 5 0 14173.17 16688.71 2792.93 o 51 5 0 7332.64 7044.40 1981.91 o 53 5 0 99458.39 94647.56 4232.55 o 55 5 0 173238.48 161847.27 8071.50 o 57 5 0 1306.18 -623.56 2947.17 o 59 5 0 3554.04 4491.48 3304.65 o 61 5 0 2569.62 3080.05 3495.64 o 63 5 0 73479.44 77685.97 6693.93 o 65 5 0 10631.56 13819.65 4385.29 o 67 5 0 13389.92 12507.43 4602.89 o 69 5 0 29431.86 37646.28 5764.36 o 71 5 0 27011.54 29483.19 7778.54 o 0 6 0 206873.78 219304.75 11040.51 o 2 6 0 3851.64 3266.02 2745.84 o 4 6 0 3499.21 4714.02 2704.68 o 6 6 0 355504.88 372642.91 17689.91 o 8 6 0 68261.29 79619.88 5198.13 o 10 6 0 178329.08 201640.13 6068.73 o 12 6 0 220003.75 286205.00 19746.59 o 14 6 0 37646.60 41513.23 2824.95 o 16 6 0 278662.13 295994.72 17084.84 o 18 6 0 2255.52 844.90 1500.97 o 20 6 0 4712.48 5476.53 1510.06 o 22 6 0 535875.88 554390.69 34290.20 o 24 6 0 41705.12 40312.55 2240.70 o 26 6 0 1626305.75 1655354.00 117543.25 o 28 6 0 27841.40 29493.59 2333.50 o 30 6 0 37031.20 33307.80 3178.46 o 32 6 0 24043.49 21069.96 2536.26 o 34 6 0 4619.17 4998.54 2032.63 o 36 6 0 83445.27 75777.23 5441.32 o 38 6 0 269.62 265.66 1896.42 o 40 6 0 1978.92 1532.22 2130.03 o 42 6 0 230184.23 215546.64 10972.29 o 44 6 0 11.04 -910.17 2003.91 o 46 6 0 544.52 1830.79 2098.99 o 48 6 0 69686.49 65830.30 3712.27 o 50 6 0 2394.22 2256.00 1917.39 o 52 6 0 4412.48 5842.73 2158.36 o 54 6 0 4153.80 3395.81 2045.72 o 56 6 0 48596.08 44288.48 3480.22 o 58 6 0 15423.11 14841.97 3947.02 o 60 6 0 136111.53 129791.23 8072.96 o 62 6 0 116780.60 120494.23 8160.23 o 64 6 0 110554.70 113967.66 8160.23 o 66 6 0 292.77 12.93 4285.50 o 1 7 0 47031.35 55238.44 4892.96 o 3 7 0 1794.07 3267.01 1890.87 o 5 7 0 41237.24 42381.94 3689.79 o 7 7 0 51883.68 53279.95 3881.60 o 9 7 0 41485.07 43146.14 3620.28 o 11 7 0 68.32 711.42 2148.07 o 13 7 0 9653.23 10255.22 2529.24 o 15 7 0 176352.20 186467.92 6181.44 o 17 7 0 125496.21 134314.80 5316.48 o 19 7 0 4149.85 4670.68 1690.37 o 21 7 0 4154.27 4470.16 1513.92 o 23 7 0 454.22 1515.20 1433.32 o 25 7 0 11235.78 9885.85 1799.83 o 27 7 0 117785.61 94784.13 8028.33 o 29 7 0 43992.12 37834.95 3135.20 o 31 7 0 11162.67 7292.78 2061.79 o 33 7 0 47360.41 43367.69 5332.64 o 35 7 0 5472.91 4555.03 2053.48 o 37 7 0 6316.29 5209.38 2126.27 o 39 7 0 17519.94 14563.07 2610.59 o 41 7 0 403.96 -1325.03 1598.39 o 43 7 0 3008.93 2387.22 1829.35 o 45 7 0 663.03 1355.94 1924.73 o 47 7 0 6549.90 7421.03 2185.66 o 49 7 0 1543.31 677.58 1897.22 o 51 7 0 28606.19 25622.36 3003.93 o 53 7 0 2211.59 692.65 2245.73 o 55 7 0 29755.80 25290.51 3073.71 o 57 7 0 2149.63 1207.60 2485.32 o 59 7 0 68361.24 58968.45 6165.14 o 61 7 0 21497.86 20640.12 4879.26 o 0 8 0 1890956.38 2072569.75 27631.71 o 2 8 0 20886.26 25769.16 3182.30 o 4 8 0 38.43 -748.79 2272.61 o 6 8 0 112282.62 116532.01 4947.95 o 8 8 0 8160.38 10563.23 2606.75 o 10 8 0 6567.82 8880.35 2162.37 o 12 8 0 18323.13 19948.39 2582.45 o 14 8 0 69788.47 71132.45 4560.00 o 16 8 0 100277.58 100462.48 5197.00 o 18 8 0 17143.26 19201.61 3134.99 o 20 8 0 36092.39 38078.52 3703.19 o 22 8 0 11877.94 11785.18 2585.76 o 24 8 0 15224.76 11824.23 3172.60 o 26 8 0 2820.33 3539.09 1571.53 o 28 8 0 23270.84 22300.13 2297.78 o 30 8 0 48411.51 42185.97 2865.58 o 32 8 0 2618.53 3628.67 1876.43 o 34 8 0 172051.27 149711.28 7189.13 o 36 8 0 97490.06 90798.02 6076.58 o 38 8 0 4810.52 5226.28 2083.81 o 40 8 0 50170.02 48254.13 3534.84 o 42 8 0 18233.66 16069.19 2624.80 o 44 8 0 2706.55 1285.95 2005.99 o 46 8 0 28893.96 26310.08 3079.80 o 48 8 0 80304.18 69171.59 4223.66 o 50 8 0 911.92 2110.80 2402.76 o 52 8 0 221260.84 195007.39 9507.04 o 54 8 0 66548.31 62050.36 4402.58 o 1 9 0 208299.44 217192.36 6946.79 o 3 9 0 20.95 -641.65 2256.96 o 5 9 0 6168.71 7306.52 2771.06 o 7 9 0 25753.05 24247.56 3156.20 o 9 9 0 10166.37 11235.75 2828.32 o 11 9 0 8069.36 9420.60 2756.14 o 13 9 0 6220.32 6520.15 2661.81 o 15 9 0 42367.12 46031.66 3870.25 o 17 9 0 76986.61 76446.08 4522.95 o 19 9 0 6342.13 6510.21 3157.06 o 21 9 0 6309.66 7851.54 2871.74 o 23 9 0 56781.57 53299.41 5564.41 o 25 9 0 82.59 1586.57 2402.41 o 27 9 0 33421.27 32179.21 3855.52 o 29 9 0 193.22 304.62 2371.04 o 31 9 0 1306.62 1159.48 2601.06 o 33 9 0 44026.73 35207.72 3247.06 o 35 9 0 73333.01 66289.41 4102.29 o 37 9 0 36.89 2155.18 2219.36 o 39 9 0 18541.32 18117.13 2949.57 o 41 9 0 1430.48 642.24 2910.16 o 43 9 0 14360.74 14830.50 2994.62 o 45 9 0 7199.54 4810.50 2664.87 o 47 9 0 20017.46 23447.34 3610.44 o 0 10 0 144570.86 143909.52 8870.06 o 2 10 0 874.28 2178.23 2739.76 o 4 10 0 17209.70 17791.74 3337.29 o 6 10 0 124056.54 131598.28 6015.73 o 8 10 0 6924.56 7228.22 2872.31 o 10 10 0 40825.04 38839.37 3942.38 o 12 10 0 47674.73 55984.97 4418.51 o 14 10 0 6435.72 6123.30 3072.95 o 16 10 0 55326.33 62134.94 6454.10 o 18 10 0 40346.14 43113.29 6331.42 o 20 10 0 528.96 24.77 2857.58 o 22 10 0 234781.42 213506.33 21356.90 o 24 10 0 21653.79 22489.47 4575.99 o 26 10 0 334421.97 304798.88 19651.80 o 28 10 0 1136.90 553.17 3145.49 o 30 10 0 2546.74 2384.11 3143.11 o 32 10 0 132.19 248.28 3155.32 o 34 10 0 1341.02 -1756.45 4767.49 o 1 11 0 105027.02 107339.74 5958.87 o 3 11 0 242.08 -1764.49 3127.09 o 5 11 0 23.80 -305.83 3056.78 o 7 11 0 3102.45 1899.37 3145.38 o 9 11 0 621.58 -2132.83 6147.56 o 11 11 0 2264.31 501.84 5771.18 o -78 0 1 1728.65 5394.80 5896.64 o -76 0 1 13001.54 16937.15 6649.40 o -74 0 1 37785.40 27852.21 6900.32 o -72 0 1 37266.43 34752.53 7151.24 o -70 0 1 223959.80 237998.34 14427.94 o -68 0 1 226741.20 239378.41 14177.02 o -66 0 1 13113.32 20199.12 5771.18 o -64 0 1 82881.98 73770.70 8280.39 o -62 0 1 1834.17 3763.81 4265.65 o -60 0 1 1582.19 3889.27 4014.73 o -58 0 1 6765.58 4391.11 4014.73 o -56 0 1 33869.31 40523.70 6147.56 o -54 0 1 245290.56 215540.94 11793.28 o -52 0 1 23917.28 19697.28 5018.42 o -50 0 1 419.18 501.84 3889.27 o -48 0 1 40734.83 43409.29 6273.02 o -46 0 1 11120.59 6022.10 4265.65 o -44 0 1 48117.89 46671.26 5896.64 o -42 0 1 167448.75 176908.05 12608.77 o -40 0 1 56341.34 67271.91 3527.38 o -38 0 1 823943.00 867601.38 68438.64 o -36 0 1 685293.63 738249.75 44162.04 o -34 0 1 34112.00 38738.16 3512.89 o -32 0 1 2615878.50 2820586.75 212780.80 o -30 0 1 165813.11 189111.16 11040.51 o -28 0 1 4884.78 5107.56 1576.30 o -26 0 1 225145.58 220754.58 8405.85 o -24 0 1 868732.06 938365.50 30612.32 o -22 0 1 33773.80 32493.01 2195.56 o -20 0 1 2796262.75 2980344.50 39331.86 o -18 0 1 1930342.00 2017121.00 32117.92 o -16 0 1 367638.84 388552.38 9346.80 o -14 0 1 9827.22 9767.94 1175.62 o -12 0 1 28903.25 27764.73 1386.45 o -10 0 1 20764.94 17398.08 1191.87 o -8 0 1 26306.28 24545.24 1017.32 o -6 0 1 53311.29 42534.40 1153.28 o -4 0 1 2256.23 1204.05 301.10 o -2 0 1 380.73 5887.89 1630.98 o 0 0 1 58550.09 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