# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_felix27a _shelx_title ' P(C6H4SCH3)3 bei 170 K in R-3 (Felix27a)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 686.38 _exptl_crystal_F_000 5040.00 _reflns_d_resolution_high 0.7567 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 23.4523 _cell_length_b 23.4523 _cell_length_c 25.4022 _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 3 0 432.08 31.53 192.54 o -2 4 0 1209.56 693.17 200.52 o -4 5 0 85760.91 74531.07 734.40 o -1 5 0 2332.95 2679.03 183.12 o -3 6 0 163186.41 154323.17 1812.95 o 0 6 0 94044.52 89704.48 713.40 o -5 7 0 13864.83 11938.97 224.09 o -2 7 0 3817.71 2500.74 212.08 o -7 8 0 466.12 995.54 140.96 o -4 8 0 45198.57 46539.15 359.31 o -1 8 0 471120.81 454783.09 1485.88 o -6 9 0 25449.34 27252.15 512.00 o -3 9 0 111001.55 117071.86 1385.11 o 0 9 0 5062.74 4772.65 139.72 o -8 10 0 512.06 1102.16 129.34 o -5 10 0 154126.95 154894.48 1537.83 o -2 10 0 11.19 101.98 142.05 o -10 11 0 31848.86 31946.65 260.08 o -7 11 0 20920.19 20228.78 278.06 o -4 11 0 21703.68 22460.07 309.87 o -1 11 0 9419.74 8586.78 151.85 o -9 12 0 40955.91 39914.13 218.93 o -6 12 0 19595.10 21129.77 182.32 o -3 12 0 54401.95 50834.56 660.58 o 0 12 0 5002.51 4323.23 157.97 o -11 13 0 70475.55 73909.54 658.35 o -8 13 0 1021.05 957.63 132.78 o -5 13 0 4143.06 2143.31 128.89 o -2 13 0 105.20 119.63 181.82 o -13 14 0 1087.01 1013.40 158.63 o -10 14 0 23453.79 25088.65 222.26 o -7 14 0 30040.20 38103.17 277.52 o -4 14 0 928.32 1008.94 133.98 o -1 14 0 4.34 50.45 172.59 o -12 15 0 12116.89 13266.56 195.26 o -9 15 0 65191.89 63612.15 609.51 o -6 15 0 5620.22 5910.17 159.98 o -3 15 0 125.03 152.10 163.50 o 0 15 0 3598.82 2585.49 166.24 o -14 16 0 38976.21 39238.65 428.57 o -11 16 0 24777.48 29443.46 373.06 o -8 16 0 6651.76 6865.86 143.07 o -5 16 0 11910.29 11723.24 150.67 o -2 16 0 92337.97 99846.00 965.06 o -16 17 0 750.24 1060.16 242.69 o -13 17 0 65381.09 64172.61 691.18 o -10 17 0 1710.11 2098.49 149.77 o -7 17 0 457.08 1286.92 147.61 o -4 17 0 9521.91 11033.96 160.46 o -1 17 0 7414.47 8156.23 219.28 o -15 18 0 90.56 198.01 141.38 o -12 18 0 1429.10 1556.80 154.92 o -9 18 0 21393.11 20506.83 297.60 o -6 18 0 93680.48 92518.44 1007.12 o -3 18 0 12402.14 11378.70 214.70 o 0 18 0 1813.48 2059.12 199.41 o -17 19 0 8450.67 8202.81 237.52 o -14 19 0 2235.02 2557.13 127.59 o -11 19 0 1949.79 2362.80 159.49 o -8 19 0 11719.33 9539.85 188.15 o -5 19 0 2038.83 2631.35 140.01 o -2 19 0 172.21 267.12 194.38 o -19 20 0 24166.21 23462.13 340.26 o -16 20 0 56.96 300.45 153.23 o -13 20 0 298.50 409.02 136.29 o -10 20 0 25018.30 23428.63 228.30 o -7 20 0 496.20 737.23 153.72 o -4 20 0 56.69 81.71 175.13 o -1 20 0 10803.50 11574.29 225.95 o -18 21 0 9754.63 8958.33 203.04 o -15 21 0 2156.38 2283.18 165.14 o -12 21 0 91.75 275.38 167.39 o -9 21 0 50.62 306.48 151.28 o -6 21 0 4927.97 4063.26 149.70 o -3 21 0 1300.98 1357.62 153.91 o 0 21 0 11878.64 11747.56 209.11 o -20 22 0 28448.27 28432.20 359.98 o -17 22 0 282.29 312.37 166.07 o -14 22 0 1202.01 1428.00 157.12 o -11 22 0 3488.54 3145.92 163.17 o -8 22 0 4826.83 4930.28 196.11 o -5 22 0 112.08 191.84 158.68 o -2 22 0 3764.00 3574.55 182.95 o -22 23 0 397.10 658.84 270.64 o -19 23 0 18195.83 17725.96 227.34 o -16 23 0 392.53 519.48 142.36 o -13 23 0 8827.56 9135.88 152.41 o -10 23 0 11.34 198.70 149.55 o -7 23 0 2167.04 2253.96 141.50 o -4 23 0 638.07 609.84 186.43 o -1 23 0 6043.05 5580.56 199.90 o -21 24 0 2969.49 3135.93 195.75 o -18 24 0 795.46 277.67 177.42 o -15 24 0 184.18 281.11 155.12 o -12 24 0 8417.14 8125.93 165.34 o -9 24 0 596.61 467.55 154.56 o -6 24 0 9959.28 10472.91 238.02 o -3 24 0 12576.84 10262.40 237.25 o 0 24 0 32.90 434.09 219.42 o -23 25 0 6748.28 7593.02 193.63 o -20 25 0 7393.67 7257.37 218.66 o -17 25 0 543.94 249.79 191.74 o -14 25 0 19204.74 20054.43 208.69 o -11 25 0 7957.50 8368.48 169.47 o -8 25 0 4398.55 4132.61 181.80 o -5 25 0 3819.92 2934.00 195.60 o -2 25 0 5102.99 5022.09 302.42 o -25 26 0 1422.03 1609.51 259.04 o -22 26 0 2047.52 2849.62 242.71 o -19 26 0 231.80 500.31 195.27 o -16 26 0 15425.59 15254.28 279.79 o -13 26 0 166.93 308.28 159.03 o -10 26 0 622.99 483.80 169.41 o -7 26 0 3987.09 3831.17 187.37 o -4 26 0 3750.31 4887.27 243.25 o -1 26 0 6789.48 5850.58 290.41 o -24 27 0 12.37 65.80 227.13 o -21 27 0 709.51 1006.29 215.18 o -18 27 0 8519.61 8468.05 192.52 o -15 27 0 8359.25 8888.75 188.98 o -12 27 0 214.60 235.45 157.55 o -9 27 0 652.97 1209.64 216.86 o -6 27 0 688.93 741.42 194.30 o -3 27 0 110.33 279.00 250.20 o -23 28 0 405.00 954.95 296.39 o -20 28 0 94.40 185.24 233.63 o -17 28 0 566.12 471.69 205.08 o -14 28 0 223.47 492.18 187.36 o -11 28 0 21233.75 20894.23 307.97 o -8 28 0 2543.75 2586.65 221.96 o -5 28 0 160.83 116.45 254.69 o -22 29 0 738.78 469.19 246.73 o -19 29 0 105.14 364.20 202.92 o -16 29 0 1042.38 1492.18 214.57 o -13 29 0 328.60 321.33 189.11 o -10 29 0 1124.59 1351.87 193.88 o -7 29 0 72.22 362.03 258.12 o -21 30 0 17082.93 16406.77 300.43 o -18 30 0 86.62 161.92 235.02 o -15 30 0 37.89 124.34 226.89 o -12 30 0 6.86 257.80 227.31 o -9 30 0 78.12 285.39 198.65 o -3 2 1 231618.28 184566.33 2966.73 o -2 3 1 100588.99 79714.34 515.10 o 1 3 1 64272.70 65571.66 1091.13 o -7 4 1 119815.84 114423.06 1020.39 o -4 4 1 1368.35 938.55 182.65 o -1 4 1 61205.73 58023.28 1141.78 o 2 4 1 170939.59 173386.11 711.58 o -9 5 1 2816.56 2675.56 170.06 o -6 5 1 5163.94 3313.40 182.52 o -3 5 1 7186.57 7883.30 237.31 o 3 5 1 2204.91 1796.54 152.16 o -11 6 1 40749.73 40103.98 288.46 o -8 6 1 2412.66 1081.65 166.46 o -5 6 1 21.07 166.25 184.05 o -2 6 1 132161.61 119940.59 1293.56 o 1 6 1 92.35 614.92 161.46 o 4 6 1 179548.78 176616.81 1358.48 o -13 7 1 87666.97 84656.80 859.78 o -10 7 1 3174.72 2505.77 158.77 o -7 7 1 56293.95 55365.16 423.72 o -4 7 1 44455.73 38392.25 281.61 o -1 7 1 2160.93 2311.92 186.23 o 2 7 1 688.85 955.87 146.75 o 5 7 1 393.44 996.42 126.54 o -15 8 1 531.45 913.68 160.25 o -12 8 1 65009.94 65691.04 771.14 o -9 8 1 12839.79 9751.06 237.61 o -6 8 1 47714.14 44933.51 275.66 o -3 8 1 19945.67 16721.32 238.02 o 0 8 1 2141.77 1878.26 152.17 o 3 8 1 13040.36 10507.10 163.02 o 6 8 1 1211.96 2196.39 155.66 o -17 9 1 474.25 436.74 143.53 o -14 9 1 46139.69 55224.31 638.60 o -11 9 1 2721.23 3899.77 150.33 o -8 9 1 7740.81 5668.57 136.26 o -5 9 1 83102.95 87921.86 563.37 o -2 9 1 50521.65 41470.15 581.73 o 1 9 1 1278.38 934.55 135.34 o 4 9 1 17866.38 15296.50 157.71 o 7 9 1 1864.71 2924.21 153.59 o -19 10 1 2097.90 1413.74 141.12 o -16 10 1 26863.18 30150.42 467.13 o -13 10 1 597.48 682.41 141.65 o -10 10 1 1527.02 2029.53 133.04 o -7 10 1 23.70 55.99 117.09 o -4 10 1 23465.19 27696.69 385.27 o -1 10 1 14846.20 14161.15 185.47 o 2 10 1 4355.61 5169.14 203.23 o 5 10 1 95855.17 96051.58 731.86 o 8 10 1 44070.68 43202.13 391.84 o -21 11 1 20543.92 19241.43 352.33 o -18 11 1 2372.06 2157.33 158.36 o -15 11 1 70089.46 73495.22 820.78 o -12 11 1 4366.33 3817.62 137.63 o -9 11 1 6137.88 5510.84 136.57 o -6 11 1 1187.48 1159.59 130.52 o -3 11 1 3334.21 4106.35 145.49 o 0 11 1 4766.69 5758.29 130.54 o 3 11 1 87669.83 95583.34 830.75 o 6 11 1 457.01 411.28 144.79 o 9 11 1 2588.16 2487.29 133.57 o -23 12 1 26910.19 25717.21 286.43 o -20 12 1 5887.28 5855.88 148.17 o -17 12 1 1664.22 1998.82 136.23 o -14 12 1 838.53 783.33 174.95 o -11 12 1 13501.75 12057.13 165.06 o -8 12 1 43374.71 42123.75 267.85 o -5 12 1 23556.74 26554.97 266.89 o -2 12 1 43.51 75.80 143.79 o 1 12 1 10592.42 12174.33 265.22 o 4 12 1 10083.44 9194.88 158.19 o 7 12 1 2875.91 2180.83 142.18 o 10 12 1 32979.45 30568.99 452.39 o -25 13 1 540.29 845.11 176.30 o -22 13 1 1871.77 1937.31 161.24 o -19 13 1 21403.11 21168.42 178.84 o -16 13 1 14588.95 13457.26 297.79 o -13 13 1 22631.87 22316.13 475.39 o -10 13 1 1973.45 1806.93 123.86 o -7 13 1 3700.11 3927.79 134.59 o -4 13 1 19919.34 17485.33 182.97 o -1 13 1 74209.02 76539.01 713.72 o 2 13 1 5036.91 4384.15 169.87 o 5 13 1 361.52 509.97 132.16 o 8 13 1 1390.46 1823.57 167.70 o 11 13 1 11446.78 11086.41 207.90 o -27 14 1 59.83 282.95 187.28 o -24 14 1 1119.72 1026.75 138.87 o -21 14 1 2549.89 2975.76 183.96 o -18 14 1 6040.93 4858.26 155.43 o -15 14 1 28767.92 24744.82 409.00 o -12 14 1 14911.28 15149.38 185.30 o -9 14 1 356.75 728.28 180.30 o -6 14 1 78963.18 85777.99 751.45 o -3 14 1 14908.60 19047.59 247.81 o 0 14 1 10973.69 12000.13 228.11 o 3 14 1 1983.24 2402.80 147.02 o 6 14 1 8937.86 8242.84 217.62 o 9 14 1 528.83 1111.12 152.27 o 12 14 1 15209.60 16608.59 213.64 o -29 15 1 28.50 139.16 196.37 o -26 15 1 11274.42 11260.68 318.98 o -23 15 1 2864.20 2699.60 170.95 o -20 15 1 1966.27 1222.69 173.12 o -17 15 1 110592.03 106453.65 1629.55 o -14 15 1 103627.43 102883.09 776.88 o -11 15 1 9816.93 9804.55 333.53 o -8 15 1 32511.95 32569.34 463.16 o -5 15 1 25624.52 26123.78 195.92 o -2 15 1 33.38 174.04 160.17 o 1 15 1 817.94 1142.83 161.81 o 4 15 1 5495.11 5077.06 146.79 o 7 15 1 953.85 922.42 168.22 o 10 15 1 389.95 451.50 156.18 o 13 15 1 1144.58 1142.02 201.93 o -28 16 1 1490.66 1307.36 206.34 o -25 16 1 13536.76 13195.04 215.02 o -22 16 1 499.27 391.85 162.81 o -19 16 1 52330.03 51823.08 327.57 o -16 16 1 616.66 937.30 161.61 o -13 16 1 3621.81 4026.20 164.14 o -10 16 1 106829.57 96816.09 1585.81 o -7 16 1 16368.21 16450.97 181.20 o -4 16 1 376.85 888.37 135.00 o -1 16 1 1058.64 1132.67 166.29 o 2 16 1 4919.85 4622.08 178.20 o 5 16 1 391.10 591.91 148.96 o 8 16 1 505.51 732.25 182.64 o 11 16 1 2532.10 2370.65 174.70 o 14 16 1 1550.97 1490.00 229.31 o -30 17 1 31.03 232.90 219.69 o -27 17 1 782.77 350.98 185.89 o -24 17 1 11013.82 10817.81 243.78 o -21 17 1 1293.11 1029.79 148.03 o -18 17 1 226.82 342.44 175.58 o -15 17 1 10832.93 10552.62 237.05 o -12 17 1 8261.48 7142.64 186.06 o -9 17 1 364.43 226.91 150.23 o -6 17 1 0.68 64.38 154.43 o -3 17 1 62847.20 57268.96 962.11 o 0 17 1 17194.11 18746.30 665.98 o 3 17 1 106.57 199.11 191.73 o 6 17 1 5754.90 5872.29 165.09 o 9 17 1 635.64 825.06 159.04 o 12 17 1 1460.04 1163.73 198.33 o -29 18 1 651.33 982.29 214.09 o -26 18 1 6045.94 6013.51 208.55 o -23 18 1 13.46 16.80 136.66 o -20 18 1 3003.91 2809.55 191.17 o -17 18 1 13418.47 13810.25 207.58 o -14 18 1 16269.58 15947.44 183.69 o -11 18 1 20439.70 19261.60 248.78 o -8 18 1 23.25 335.68 133.40 o -5 18 1 3901.88 2580.91 153.96 o -2 18 1 3.80 51.03 138.84 o 1 18 1 1.13 267.74 176.90 o 4 18 1 10686.03 9847.09 244.40 o 7 18 1 6861.58 7082.91 325.74 o 10 18 1 123.48 303.96 234.15 o -28 19 1 555.24 210.42 188.70 o -25 19 1 1160.48 1411.23 163.72 o -22 19 1 378.25 548.30 140.58 o -19 19 1 0.59 213.67 186.48 o -16 19 1 3610.79 3859.27 189.14 o -13 19 1 312.41 461.13 150.17 o -10 19 1 1288.85 1633.18 154.47 o -7 19 1 6562.48 6106.29 146.31 o -4 19 1 782.87 886.81 140.23 o -1 19 1 759.22 882.69 164.68 o 2 19 1 2457.10 2458.77 176.14 o 5 19 1 7814.15 7645.47 226.71 o 8 19 1 64.31 161.77 198.74 o 11 19 1 2511.96 2415.27 255.45 o -30 20 1 444.19 669.78 242.98 o -27 20 1 8580.02 9042.26 241.58 o -24 20 1 1043.67 1129.04 172.06 o -21 20 1 8671.80 8605.60 236.04 o -18 20 1 145.23 248.26 170.54 o -15 20 1 1679.86 1680.89 246.36 o -12 20 1 945.84 1737.54 138.84 o -9 20 1 1493.30 1843.87 140.42 o -6 20 1 185.58 245.39 170.97 o -3 20 1 3849.34 4380.28 173.97 o 0 20 1 919.17 1094.34 218.71 o 3 20 1 7169.53 7108.66 211.95 o 6 20 1 4.67 316.80 197.00 o 9 20 1 2319.06 2285.99 273.94 o -29 21 1 15.07 81.88 242.26 o -26 21 1 1152.06 1260.29 195.62 o -23 21 1 7950.24 7772.18 214.12 o -20 21 1 18127.94 17327.76 307.28 o -17 21 1 4407.16 5152.09 165.72 o -14 21 1 15597.43 16717.75 172.85 o -11 21 1 1820.01 2126.89 166.88 o -8 21 1 3506.02 3728.47 160.05 o -5 21 1 23650.63 24575.12 321.89 o -2 21 1 346.56 263.51 175.29 o 1 21 1 5042.17 6073.96 198.54 o 4 21 1 7.17 441.64 204.28 o 7 21 1 376.96 947.74 232.01 o -28 22 1 42.71 369.31 200.70 o -25 22 1 8380.52 8340.80 227.35 o -22 22 1 13714.97 14117.77 266.02 o -19 22 1 677.12 883.19 168.08 o -16 22 1 2210.86 2068.63 202.96 o -13 22 1 12790.54 12491.25 172.37 o -10 22 1 1880.36 1769.09 147.68 o -7 22 1 26385.15 27026.27 461.14 o -4 22 1 50.72 179.41 163.00 o -1 22 1 1372.56 1560.44 176.36 o 2 22 1 7.33 203.95 194.25 o 5 22 1 89.94 292.32 213.87 o -27 23 1 904.00 887.30 221.39 o -24 23 1 312.26 580.92 207.79 o -21 23 1 1864.24 1188.80 196.79 o -18 23 1 10353.81 10311.72 160.35 o -15 23 1 1671.32 2233.19 165.51 o -12 23 1 2772.95 2883.64 170.30 o -9 23 1 9783.54 10009.63 181.69 o -6 23 1 8508.70 8351.03 171.39 o -3 23 1 1858.62 2685.31 255.06 o 0 23 1 9.32 428.89 162.97 o 3 23 1 513.27 671.80 213.42 o 6 23 1 7.67 69.30 276.21 o -26 24 1 20.35 94.87 218.47 o -23 24 1 104.96 286.41 174.85 o -20 24 1 18012.71 17309.73 253.46 o -17 24 1 182.76 364.27 173.68 o -14 24 1 10.64 94.15 130.00 o -11 24 1 19751.97 17503.05 277.20 o -8 24 1 3113.92 3837.10 181.10 o -5 24 1 203.24 287.25 184.64 o -2 24 1 1019.64 1254.59 215.18 o 1 24 1 1995.26 1506.38 196.81 o 4 24 1 0.70 20.33 216.02 o -28 25 1 3.32 144.02 246.01 o -25 25 1 471.17 514.25 202.12 o -22 25 1 5605.66 5437.41 224.34 o -19 25 1 2652.25 2360.60 163.65 o -16 25 1 2074.63 1932.51 165.38 o -13 25 1 74.47 359.45 185.91 o -10 25 1 1415.88 2081.05 156.98 o -7 25 1 4312.42 4973.66 247.08 o -4 25 1 213.67 240.47 193.20 o -1 25 1 3291.14 3502.02 233.83 o 2 25 1 1727.18 2077.27 358.56 o -27 26 1 224.91 496.16 229.61 o -24 26 1 5009.18 4687.37 246.96 o -21 26 1 195.31 319.05 216.27 o -18 26 1 901.55 594.17 183.24 o -15 26 1 3456.15 3560.94 188.87 o -12 26 1 157.74 182.53 194.11 o -9 26 1 2912.51 3039.36 168.10 o -6 26 1 95.48 131.98 191.06 o -3 26 1 272.72 843.17 199.64 o 0 26 1 8637.99 7998.43 255.50 o -26 27 1 49.49 363.44 229.20 o -23 27 1 335.27 149.84 213.25 o -20 27 1 6394.85 7350.41 227.36 o -17 27 1 1905.45 2175.62 222.80 o -14 27 1 490.74 338.00 184.89 o -11 27 1 3906.90 3416.26 190.95 o -8 27 1 4497.62 3468.85 184.78 o -5 27 1 6644.16 6657.80 241.44 o -2 27 1 214.03 729.37 257.57 o -25 28 1 942.54 1003.29 262.90 o -22 28 1 382.83 432.20 243.95 o -19 28 1 1508.99 1531.60 194.10 o -16 28 1 15.63 7.20 197.75 o -13 28 1 15639.53 16108.28 301.75 o -10 28 1 1625.87 1881.85 212.54 o -7 28 1 468.87 377.27 208.53 o -4 28 1 1657.34 1427.04 259.87 o -21 29 1 4544.05 4337.79 301.00 o -18 29 1 111.88 242.42 188.54 o -15 29 1 4206.95 4215.06 231.81 o -12 29 1 470.16 386.66 181.81 o -9 29 1 172.73 265.65 242.04 o -6 29 1 4703.71 4636.10 266.52 o -20 30 1 286.98 340.95 255.63 o -17 30 1 3088.18 2789.63 237.64 o -14 30 1 2013.77 2377.46 228.37 o 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