# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' In4Mo15(SSe)19 in P6(3)/m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1126.24 _exptl_crystal_F_000 2521.48 _reflns_d_resolution_high 0.7501 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' _cell_length_a 9.5974 _cell_length_b 9.5974 _cell_length_c 19.1668 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _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 0 1 0 4164.18 3912.65 103.62 o -1 2 0 63454.88 65603.00 1249.67 o 0 2 0 5696.76 6047.01 166.08 o -2 3 0 23191.10 23718.92 540.80 o -1 3 0 2024.16 2406.33 124.07 o 0 3 0 107729.67 111891.80 1321.27 o -3 4 0 33.04 587.56 135.81 o -2 4 0 191658.59 174787.48 2266.91 o -1 4 0 65355.93 64354.29 781.12 o 0 4 0 217.34 211.26 74.58 o -4 5 0 26413.35 29447.95 540.24 o -3 5 0 23450.09 23987.26 546.31 o -2 5 0 25143.22 23072.79 436.83 o -1 5 0 95.25 431.96 137.49 o 0 5 0 3452.13 3231.73 284.98 o -5 6 0 1950.70 2019.16 168.85 o -4 6 0 2378.68 2885.68 197.83 o -3 6 0 16015.87 17697.52 572.91 o -2 6 0 64.10 11.87 141.42 o -1 6 0 5911.13 6015.12 322.33 o 0 6 0 765417.75 646861.44 9907.92 o -6 7 0 8168.12 8060.52 352.64 o -5 7 0 127492.05 124073.60 2238.08 o -4 7 0 5005.92 4773.64 248.34 o -3 7 0 199.07 598.45 188.02 o -2 7 0 3433.99 3752.78 312.84 o -1 7 0 221.55 303.16 173.57 o 0 7 0 2204.07 2441.30 337.38 o -7 8 0 115698.67 111241.11 1835.44 o -6 8 0 2231.65 2799.88 324.91 o -5 8 0 464.40 717.96 383.32 o -4 8 0 82641.65 79372.79 1422.82 o -3 8 0 4278.75 4318.79 413.10 o -2 8 0 4493.96 4936.41 440.15 o -1 8 0 2505.12 3905.06 351.76 o 0 8 0 154.33 362.99 176.87 o -8 9 0 726.97 616.96 233.78 o -7 9 0 95.25 121.83 196.64 o -6 9 0 14.26 180.59 306.93 o -5 9 0 154.41 11.89 234.47 o -4 9 0 24041.79 22704.98 723.62 o -3 9 0 15813.47 15208.25 869.93 o -2 9 0 739.46 747.63 236.52 o -1 9 0 467.18 689.78 240.79 o 0 9 0 19093.91 18896.28 696.80 o -9 10 0 60.05 -206.38 218.88 o -8 10 0 13521.13 13846.36 638.52 o -7 10 0 2814.91 3390.70 597.03 o -6 10 0 1892.10 1842.60 305.39 o -5 10 0 7162.18 7476.10 583.31 o -4 10 0 477.15 216.90 265.03 o -3 10 0 29.96 182.16 381.03 o -2 10 0 1332.29 1201.83 283.03 o -1 10 0 16890.65 16682.86 839.43 o 0 10 0 1505.01 1564.53 433.86 o -10 11 0 19867.87 19499.33 918.33 o -9 11 0 1042.60 749.33 285.30 o -8 11 0 4539.54 4418.41 612.34 o -7 11 0 5546.25 5711.90 481.12 o -6 11 0 142.67 253.89 290.77 o -5 11 0 55.98 112.49 335.66 o -4 11 0 28630.24 27236.90 2842.61 o -3 11 0 125.83 -209.94 231.02 o -2 11 0 983.32 607.65 291.38 o -1 11 0 12484.01 12276.46 795.80 o 0 11 0 1081.43 1414.40 422.13 o -9 12 0 12225.52 11639.41 691.46 o -8 12 0 9418.12 8648.53 716.16 o -7 12 0 1589.36 1264.07 486.46 o -6 12 0 83195.53 80995.73 2565.03 o -5 12 0 1864.25 1810.68 538.26 o -4 12 0 3726.24 4199.85 691.10 o -3 12 0 1878.91 1559.30 928.64 o 0 1 1 47674.64 48138.97 441.63 o -1 2 1 233.90 327.74 82.02 o 0 2 1 5324.06 6085.01 129.90 o -2 3 1 93842.33 93193.05 1047.00 o -1 3 1 25319.57 27616.26 343.58 o 0 3 1 2401.10 2443.22 82.19 o -3 4 1 5489.95 6011.37 206.73 o -2 4 1 25892.06 25236.70 339.05 o -1 4 1 148210.17 141575.84 1183.13 o 0 4 1 8.57 117.30 62.46 o -4 5 1 2351.26 2628.27 126.03 o -3 5 1 68806.75 68912.45 781.51 o -2 5 1 3047.95 3912.53 181.21 o -1 5 1 661.38 1048.76 107.73 o 0 5 1 13616.66 12998.62 242.21 o -5 6 1 70835.44 68388.79 647.90 o -4 6 1 8675.33 8442.68 223.38 o -3 6 1 119.85 97.66 88.21 o -2 6 1 68.52 249.23 82.51 o -1 6 1 671.60 743.68 124.83 o 0 6 1 74.93 131.59 96.92 o -6 7 1 106978.63 101070.70 1023.97 o -5 7 1 217.70 114.44 124.92 o -4 7 1 0.95 60.51 95.13 o -3 7 1 3407.77 4835.96 268.70 o -2 7 1 1362.23 1461.24 166.26 o -1 7 1 6395.43 6806.19 265.97 o 0 7 1 41343.26 39293.84 563.83 o -7 8 1 27.57 95.53 127.42 o -6 8 1 4835.01 4621.28 247.20 o -5 8 1 12916.39 12745.05 545.70 o -4 8 1 2454.65 2767.05 210.59 o -3 8 1 2028.02 2429.37 209.56 o -2 8 1 15766.44 15309.17 541.20 o -1 8 1 1168.01 1186.06 153.53 o 0 8 1 117.45 -34.12 111.15 o -8 9 1 10323.53 10238.70 373.44 o -7 9 1 8431.28 8299.56 335.83 o -6 9 1 507.01 479.40 153.04 o -5 9 1 995.47 1087.37 272.93 o -4 9 1 52205.68 50597.72 869.21 o -3 9 1 3783.26 3556.47 268.06 o -2 9 1 79.17 143.69 155.11 o -1 9 1 3547.99 3882.98 270.50 o 0 9 1 67.13 -131.33 134.35 o -9 10 1 231.82 706.71 189.35 o -8 10 1 3426.16 3403.14 269.37 o -7 10 1 20532.92 21116.22 751.35 o -6 10 1 2637.37 2981.15 279.30 o -5 10 1 1076.66 774.66 222.07 o -4 10 1 27.56 -61.66 152.63 o -3 10 1 4214.49 4941.89 327.31 o -2 10 1 2911.24 3227.18 265.02 o -1 10 1 52930.26 50153.67 1145.24 o 0 10 1 4567.82 4010.67 373.43 o -10 11 1 588.77 949.68 217.45 o -9 11 1 6317.29 7099.99 421.31 o -8 11 1 620.35 209.38 171.88 o -7 11 1 1306.63 1154.91 211.23 o -6 11 1 3917.70 3883.23 321.12 o -5 11 1 4074.33 4423.71 374.55 o -4 11 1 182.53 302.37 246.26 o -3 11 1 1576.24 1216.83 214.30 o -2 11 1 2642.09 2677.81 278.51 o -1 11 1 582.78 428.80 237.07 o 0 11 1 6.95 19.50 224.89 o -9 12 1 2.18 206.48 202.01 o -8 12 1 21092.19 20390.02 682.79 o -7 12 1 9.10 239.98 201.88 o -6 12 1 113.44 158.38 216.12 o -5 12 1 29959.74 29755.65 1287.57 o -4 12 1 5690.77 6356.80 576.59 o -3 12 1 526.98 476.76 242.16 o 0 0 2 739.16 656.45 169.07 o 0 1 2 53034.12 54533.07 541.26 o -1 2 2 2564.51 2662.87 82.06 o 0 2 2 4818.34 5018.09 136.41 o -2 3 2 17088.91 17306.15 325.18 o -1 3 2 27121.21 28266.58 280.55 o 0 3 2 4208.60 4160.58 107.73 o -3 4 2 3648.20 4181.67 137.52 o -2 4 2 2929.84 2962.76 121.28 o -1 4 2 109331.65 107516.58 890.23 o 0 4 2 684.71 749.94 78.93 o -4 5 2 5201.70 5541.03 147.04 o -3 5 2 61494.71 59594.53 656.47 o -2 5 2 41702.97 41454.56 510.17 o -1 5 2 943.91 921.57 96.71 o 0 5 2 1770.09 1803.37 114.82 o -5 6 2 62736.81 61312.60 679.13 o -4 6 2 4143.51 4077.40 144.41 o -3 6 2 72.88 155.84 86.36 o -2 6 2 264.26 454.65 95.78 o -1 6 2 8009.75 8436.62 261.64 o 0 6 2 740.72 895.58 124.20 o -6 7 2 127416.73 121821.59 1181.32 o -5 7 2 11426.82 11394.09 323.33 o -4 7 2 9.34 25.17 91.84 o -3 7 2 10789.64 11334.93 282.73 o -2 7 2 913.60 940.01 160.87 o -1 7 2 232.69 695.48 177.04 o 0 7 2 41831.57 42026.29 732.56 o -7 8 2 3596.18 3775.92 235.73 o -6 8 2 28.64 133.14 128.58 o -5 8 2 12835.34 11867.23 478.13 o -4 8 2 1508.96 1319.22 172.65 o -3 8 2 11603.24 12158.63 368.02 o -2 8 2 7816.01 7798.80 328.30 o -1 8 2 3384.86 3486.71 232.49 o 0 8 2 1649.28 1258.48 195.91 o -8 9 2 4311.78 4158.13 268.45 o -7 9 2 13107.79 12134.19 392.57 o -6 9 2 1119.59 943.87 191.86 o -5 9 2 74.87 184.53 152.95 o -4 9 2 53427.32 51661.72 832.60 o -3 9 2 96.21 235.48 180.93 o -2 9 2 784.88 556.03 184.74 o -1 9 2 4565.88 4541.77 308.75 o 0 9 2 66.83 -144.98 144.98 o -9 10 2 3115.42 3953.80 336.70 o -8 10 2 88.17 29.77 155.23 o -7 10 2 38235.21 37144.80 715.06 o -6 10 2 1085.19 978.56 208.20 o -5 10 2 1584.67 1651.75 261.39 o -4 10 2 2478.02 3150.93 280.47 o -3 10 2 1045.78 1141.30 219.99 o -2 10 2 713.61 1042.70 194.31 o -1 10 2 44348.10 42117.48 921.46 o 0 10 2 168.70 288.95 191.32 o -10 11 2 169.53 167.17 201.94 o -9 11 2 5521.49 5982.58 357.11 o -8 11 2 9067.13 8598.20 398.68 o -7 11 2 1222.10 1164.60 218.98 o -6 11 2 204.74 349.31 194.33 o -5 11 2 6777.37 6107.57 459.81 o -4 11 2 175.87 999.91 297.46 o -3 11 2 7999.96 7377.55 456.83 o -2 11 2 6604.84 6424.08 408.21 o -1 11 2 200.45 178.73 228.49 o 0 11 2 507.45 329.38 304.68 o -9 12 2 214.23 228.04 204.46 o -8 12 2 4217.26 4737.27 353.08 o -7 12 2 3094.81 4242.04 564.23 o -6 12 2 56.76 571.90 249.13 o -5 12 2 32253.13 33236.34 1174.50 o -4 12 2 428.60 20.54 283.32 o -3 12 2 326.19 538.86 236.33 o 0 1 3 1554.60 1492.48 60.76 o -1 2 3 269.98 316.25 43.10 o 0 2 3 4038.49 3786.27 95.57 o -2 3 3 24459.46 24640.95 314.18 o -1 3 3 29771.86 30069.83 284.72 o 0 3 3 1406.69 1499.93 90.64 o -3 4 3 9535.38 11018.75 196.22 o -2 4 3 31483.08 30947.38 368.56 o -1 4 3 316694.34 291477.75 2067.89 o 0 4 3 492.85 701.05 88.94 o -4 5 3 1100.41 1136.27 89.41 o -3 5 3 81144.48 80678.42 676.90 o -2 5 3 133916.86 129180.02 1210.15 o -1 5 3 84.74 31.91 62.05 o 0 5 3 2478.68 2275.34 125.23 o -5 6 3 37.50 159.92 90.03 o -4 6 3 5852.73 6380.61 166.17 o -3 6 3 78.30 131.38 77.20 o -2 6 3 3350.26 3840.54 174.80 o -1 6 3 8107.58 8071.35 300.50 o 0 6 3 28.17 133.76 103.09 o -6 7 3 2690.94 2563.07 167.53 o -5 7 3 640.24 582.80 113.87 o -4 7 3 91.08 387.54 99.91 o -3 7 3 50692.41 52128.12 699.35 o -2 7 3 482.38 454.96 129.85 o -1 7 3 17202.23 16352.82 384.58 o 0 7 3 1650.43 1726.24 157.91 o -7 8 3 3.26 -120.70 120.70 o -6 8 3 143.90 157.31 143.22 o -5 8 3 2730.64 3464.41 249.79 o -4 8 3 2176.79 2555.60 207.91 o -3 8 3 119982.41 115190.78 1331.85 o -2 8 3 714.71 1187.46 175.79 o -1 8 3 899.42 1128.91 165.88 o 0 8 3 1397.86 1569.89 164.65 o -8 9 3 95.39 212.17 175.03 o -7 9 3 2099.56 2301.12 282.54 o -6 9 3 385.28 357.47 159.57 o -5 9 3 17814.14 16959.05 489.16 o -4 9 3 142573.06 140164.64 1589.31 o -3 9 3 1010.61 1298.80 173.90 o -2 9 3 3827.30 3609.90 275.19 o -1 9 3 28820.15 26705.98 588.33 o 0 9 3 9.89 -74.16 155.59 o -9 10 3 1022.90 1520.44 217.60 o -8 10 3 2350.72 2852.37 251.80 o -7 10 3 45169.93 45556.06 793.00 o -6 10 3 2985.53 3430.57 294.17 o -5 10 3 119.40 111.56 171.23 o -4 10 3 1118.96 1155.74 237.77 o -3 10 3 32.16 108.74 187.00 o -2 10 3 2239.44 2013.18 241.18 o -1 10 3 83865.53 79799.74 1350.84 o 0 10 3 7253.62 8212.82 418.37 o -10 11 3 810.99 753.59 228.70 o -9 11 3 13559.73 13785.77 488.86 o -8 11 3 81312.30 81986.65 1222.50 o -7 11 3 224.49 23.08 168.88 o -6 11 3 1062.00 774.94 305.65 o -5 11 3 2375.45 2124.37 285.77 o -4 11 3 170.37 113.43 240.92 o -3 11 3 422.46 627.53 236.06 o -2 11 3 31036.74 30581.02 818.66 o -1 11 3 11.75 -189.03 236.19 o 0 11 3 114.52 642.14 295.28 o -9 12 3 602.28 598.21 214.56 o -8 12 3 11015.64 12711.65 538.34 o -7 12 3 175.10 -36.32 195.14 o -6 12 3 18.56 -207.40 210.29 o -5 12 3 104.07 326.90 247.67 o -4 12 3 6.50 171.38 309.50 o -3 12 3 131.04 495.26 256.78 o 0 0 4 15601.03 14417.08 434.74 o 0 1 4 38600.82 37149.71 269.79 o -1 2 4 23827.89 22928.06 208.41 o 0 2 4 3580.39 4087.02 100.31 o -2 3 4 10688.52 10478.96 168.77 o -1 3 4 101800.50 100113.60 721.02 o 0 3 4 4769.10 4497.49 113.47 o -3 4 4 42924.08 43070.78 450.72 o -2 4 4 5751.36 5605.06 125.23 o -1 4 4 104771.93 101876.60 782.37 o 0 4 4 360.39 448.65 61.17 o -4 5 4 12536.78 12375.63 209.15 o -3 5 4 15441.64 15662.30 234.91 o -2 5 4 156916.97 149293.31 1288.52 o -1 5 4 61.10 138.96 68.21 o 0 5 4 2916.55 2808.22 133.15 o -5 6 4 255.04 477.11 78.85 o -4 6 4 2206.00 2381.67 123.92 o -3 6 4 88.56 165.21 66.47 o -2 6 4 3395.90 3767.73 162.55 o -1 6 4 18744.79 17736.05 309.16 o 0 6 4 3340.84 3803.86 186.54 o -6 7 4 15975.22 16576.63 407.72 o -5 7 4 22540.23 23158.54 492.45 o -4 7 4 18956.85 19791.02 349.07 o -3 7 4 37138.82 38371.10 559.93 o -2 7 4 1539.00 1919.93 173.60 o -1 7 4 3693.91 4146.43 221.87 o 0 7 4 2246.41 2114.74 175.22 o -7 8 4 10307.20 10306.52 341.96 o -6 8 4 4413.60 4203.61 265.93 o -5 8 4 2989.66 4163.23 266.57 o -4 8 4 1122.38 960.49 202.02 o -3 8 4 142384.52 135086.67 1397.87 o -2 8 4 1025.97 1119.79 181.23 o -1 8 4 5010.21 4898.90 256.44 o 0 8 4 4260.04 4577.76 246.77 o -8 9 4 18.07 158.00 142.94 o -7 9 4 1266.59 1577.59 266.87 o -6 9 4 2326.03 2260.29 251.37 o -5 9 4 26367.74 27266.67 613.82 o -4 9 4 46499.39 45761.04 757.04 o -3 9 4 2099.15 2311.50 369.32 o -2 9 4 3481.55 3570.47 274.87 o -1 9 4 19562.77 20738.88 505.67 o 0 9 4 1042.56 969.28 200.42 o -9 10 4 2741.34 2960.82 264.92 o -8 10 4 116.11 383.33 169.96 o -7 10 4 16556.93 15913.27 469.30 o -6 10 4 2748.67 2935.51 281.48 o -5 10 4 269.97 451.06 201.44 o -4 10 4 11122.61 10861.56 525.98 o -3 10 4 2959.77 3661.18 333.36 o -2 10 4 84.40 206.75 208.13 o -1 10 4 29766.94 30965.43 881.85 o 0 10 4 35350.20 36491.00 799.97 o -10 11 4 6.04 73.25 195.61 o -9 11 4 12570.49 12236.47 468.00 o -8 11 4 91090.06 89752.44 1787.75 o -7 11 4 2635.86 2956.48 332.70 o -6 11 4 182.03 290.58 215.66 o -5 11 4 4527.28 5196.19 394.35 o -4 11 4 216.55 384.79 275.54 o -3 11 4 2452.36 3254.52 347.92 o -2 11 4 39149.55 40684.43 1030.18 o -1 11 4 1735.21 2428.38 377.13 o -9 12 4 1319.50 724.64 261.27 o -8 12 4 2356.57 2399.25 298.84 o -7 12 4 58.97 244.41 253.09 o -6 12 4 56.50 -134.24 209.17 o -5 12 4 3525.22 3872.01 417.32 o -4 12 4 6203.74 5083.59 537.62 o -3 12 4 630.06 1009.67 278.34 o 0 1 5 6445.50 7509.03 117.86 o -1 2 5 27928.92 29371.19 224.76 o 0 2 5 10131.34 9001.58 151.91 o -2 3 5 3646.94 4179.23 89.49 o -1 3 5 31575.91 30359.04 264.93 o 0 3 5 7811.87 7422.63 139.20 o -3 4 5 18291.02 17369.95 234.06 o -2 4 5 1087905.63 848921.50 11406.00 o -1 4 5 776.05 962.38 55.53 o 0 4 5 2842.30 2928.20 101.91 o -4 5 5 5290.56 5628.29 178.94 o -3 5 5 3981.52 4348.56 138.36 o -2 5 5 45493.30 44055.59 414.38 o -1 5 5 14595.07 14728.86 192.05 o 0 5 5 6290.16 6050.26 169.03 o -5 6 5 40.56 48.13 60.53 o -4 6 5 314.37 363.89 94.91 o -3 6 5 4229.57 4863.67 138.96 o -2 6 5 1063.93 1251.85 170.49 o -1 6 5 565.05 489.53 97.06 o 0 6 5 589.73 785.18 132.67 o -6 7 5 13985.03 14926.29 336.25 o -5 7 5 43.27 53.94 92.34 o -4 7 5 7418.33 7902.71 233.53 o -3 7 5 7.54 180.09 96.31 o -2 7 5 8513.71 9478.20 295.77 o -1 7 5 1112.50 1120.91 151.21 o 0 7 5 3565.63 3354.13 212.68 o -7 8 5 495.19 593.73 139.19 o -6 8 5 177.12 402.14 159.20 o -5 8 5 324.27 273.02 149.47 o -4 8 5 185940.81 180447.34 1758.34 o -3 8 5 21905.04 21029.74 455.34 o -2 8 5 886.49 758.65 164.71 o -1 8 5 4179.68 3807.78 233.89 o 0 8 5 2806.29 2678.25 210.78 o -8 9 5 660.45 877.31 178.95 o -7 9 5 49.91 -43.64 134.77 o -6 9 5 2784.65 3589.14 276.53 o -5 9 5 2344.21 2659.27 277.05 o -4 9 5 572.72 537.31 168.21 o -3 9 5 73099.44 72583.23 1195.37 o -2 9 5 0.63 40.45 175.00 o -1 9 5 1027.35 1257.23 189.65 o 0 9 5 17759.63 18210.39 529.88 o -9 10 5 364.47 113.55 169.15 o -8 10 5 78468.77 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