# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' C25 H32 N O8 P Re2 S2 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 346.57 _exptl_crystal_F_000 900.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2180 _cell_length_b 11.8910 _cell_length_c 14.6240 _cell_angle_alpha 96.400 _cell_angle_beta 99.890 _cell_angle_gamma 102.060 _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 0 157.73 136.90 61.56 o 3 0 0 882.80 864.64 84.77 o 4 0 0 17509.63 17642.99 290.50 o 5 0 0 6522.06 6334.51 206.59 o 6 0 0 1839.20 1634.02 161.03 o 7 0 0 14238.62 13913.90 367.47 o 8 0 0 2462.88 2325.95 214.81 o 9 0 0 660.65 930.26 173.06 o 10 0 0 15.70 -190.78 190.78 o 11 0 0 4501.30 3900.01 323.79 o -11 1 0 121.12 88.46 205.13 o -10 1 0 4670.40 4503.62 309.00 o -9 1 0 1.12 46.35 166.58 o -8 1 0 8735.37 8420.83 320.59 o -7 1 0 11925.50 11594.97 337.59 o -6 1 0 13058.23 12665.55 318.89 o -5 1 0 176.62 340.93 98.25 o -4 1 0 1535.75 1508.85 110.62 o -3 1 0 8715.33 8346.11 180.19 o -2 1 0 1227.15 1206.81 80.69 o 2 1 0 341.79 477.03 66.92 o 3 1 0 5262.22 5642.52 148.59 o 4 1 0 17176.71 16893.22 285.02 o 5 1 0 16316.30 15619.61 311.61 o 6 1 0 561.24 497.91 128.54 o 7 1 0 1263.46 1517.24 170.53 o 8 1 0 11618.58 11276.78 363.84 o 9 1 0 8.41 302.99 171.97 o 10 1 0 104.02 20.20 188.99 o 11 1 0 26.16 -130.86 210.37 o -11 2 0 2633.85 2648.47 274.45 o -10 2 0 192.03 257.83 208.54 o -9 2 0 3996.83 3353.31 282.86 o -8 2 0 136.94 241.59 152.45 o -7 2 0 15407.52 15804.43 391.65 o -6 2 0 9048.75 9370.20 277.61 o -5 2 0 4394.67 4836.88 191.83 o -4 2 0 5106.80 5243.28 176.13 o -3 2 0 692.47 609.63 90.44 o -2 2 0 120109.16 116547.97 612.03 o -1 2 0 1477.65 1516.91 49.64 o 0 2 0 20560.71 21384.81 138.47 o 1 2 0 1745.17 1884.41 59.83 o 3 2 0 1166.86 963.23 93.81 o 4 2 0 16157.87 15728.41 288.96 o 5 2 0 11302.77 11563.73 273.44 o 6 2 0 7540.84 7006.37 251.92 o 7 2 0 1433.33 1450.31 174.53 o 8 2 0 56.67 8.18 156.80 o 9 2 0 8143.52 8384.51 346.31 o 10 2 0 16.46 281.98 180.67 o 11 2 0 477.29 574.38 218.59 o -11 3 0 51.18 -146.41 220.39 o -10 3 0 8892.02 7968.15 382.62 o -9 3 0 2630.59 2187.14 248.90 o -8 3 0 2789.04 2520.42 237.23 o -7 3 0 1545.44 1903.39 167.55 o -6 3 0 9795.59 9715.77 286.77 o -5 3 0 6338.23 6564.09 222.25 o -4 3 0 241.70 257.75 96.81 o -3 3 0 36025.81 35694.46 374.49 o -2 3 0 2789.43 3499.78 116.17 o -1 3 0 38838.16 38042.93 1563.70 o 0 3 0 6292.12 6868.22 130.46 o 1 3 0 16555.56 17095.14 253.15 o 2 3 0 22947.07 18878.51 284.95 o 3 3 0 11921.52 11758.54 234.57 o 4 3 0 17.34 317.58 93.71 o 5 3 0 12374.88 12149.03 289.95 o 6 3 0 7368.35 7463.11 261.57 o 7 3 0 309.19 279.33 139.89 o 8 3 0 2549.29 2255.24 223.70 o 9 3 0 103.94 -119.95 183.33 o 10 3 0 4703.67 4097.19 305.48 o -11 4 0 54.05 45.53 209.90 o -10 4 0 182.08 359.87 189.89 o -9 4 0 15281.08 15559.15 465.89 o -8 4 0 3088.63 2947.26 239.52 o -7 4 0 287.97 367.29 149.99 o -6 4 0 7152.84 8005.63 271.52 o -5 4 0 4818.40 5612.93 210.10 o -4 4 0 10622.00 10976.06 252.15 o -3 4 0 2300.21 2192.92 124.74 o -2 4 0 60457.96 58174.73 471.81 o -1 4 0 91.47 177.08 50.66 o 0 4 0 2140.98 2234.80 73.99 o 1 4 0 17050.95 18336.06 543.66 o 2 4 0 33888.62 30968.32 387.07 o 3 4 0 15815.88 16376.36 290.03 o 4 4 0 1374.06 1450.31 127.31 o 5 4 0 3072.45 3077.82 174.74 o 6 4 0 2191.90 1998.78 188.70 o 7 4 0 4192.50 4113.51 241.29 o 8 4 0 260.69 536.51 149.05 o 9 4 0 3182.57 3422.11 256.01 o 10 4 0 27.81 110.35 193.22 o -11 5 0 215.67 149.59 218.63 o -10 5 0 931.39 805.52 231.56 o -9 5 0 1296.18 917.37 228.55 o -8 5 0 10184.10 9516.67 353.08 o -7 5 0 1337.68 1384.27 182.23 o -6 5 0 29.10 262.98 112.60 o -5 5 0 28547.63 29270.92 451.41 o -4 5 0 957.47 1005.50 118.19 o -3 5 0 1765.31 1649.63 114.23 o -2 5 0 578.81 475.09 84.75 o -1 5 0 40522.31 40684.01 1602.39 o 0 5 0 2548.34 2623.93 87.02 o 1 5 0 625.55 700.34 108.69 o 2 5 0 3366.54 2350.58 136.49 o 3 5 0 33883.15 35101.94 453.76 o 4 5 0 2712.10 2980.76 169.72 o 5 5 0 71.61 -24.97 118.78 o 6 5 0 5396.31 5407.25 241.37 o 7 5 0 1238.55 1485.17 185.64 o 8 5 0 1817.42 1967.52 194.02 o 9 5 0 411.15 382.28 182.48 o -11 6 0 4555.07 4673.98 337.67 o -10 6 0 103.31 260.67 178.44 o -9 6 0 3714.40 3821.20 276.31 o -8 6 0 3322.08 3302.93 250.55 o -7 6 0 8466.44 8675.18 324.52 o -6 6 0 2172.95 2454.84 176.44 o -5 6 0 4540.28 4570.71 207.78 o -4 6 0 22222.24 22500.57 378.40 o -3 6 0 1930.57 1951.85 130.99 o -2 6 0 17.36 181.64 77.55 o -1 6 0 6659.80 7296.17 432.40 o 0 6 0 40523.15 40633.60 316.73 o 1 6 0 7607.22 8077.32 174.45 o 2 6 0 870.10 511.98 118.11 o 3 6 0 6994.21 7606.27 239.85 o 4 6 0 5265.27 5774.82 232.28 o 5 6 0 2637.86 3040.01 190.95 o 6 6 0 917.90 694.17 173.54 o 7 6 0 7214.90 7280.57 302.96 o 8 6 0 674.46 595.47 174.93 o 9 6 0 438.89 646.27 182.83 o -11 7 0 284.79 876.24 233.32 o -10 7 0 3589.98 3153.10 306.64 o -9 7 0 236.53 201.94 185.59 o -8 7 0 5222.53 5224.39 296.63 o -7 7 0 14186.79 15293.45 403.67 o -6 7 0 1849.67 2132.12 182.66 o -5 7 0 32.65 6.22 118.23 o -4 7 0 3242.20 3130.79 174.33 o -3 7 0 22415.54 22561.50 365.35 o -2 7 0 256.39 234.80 105.76 o -1 7 0 7460.31 7717.80 205.46 o 0 7 0 7030.03 7224.90 152.12 o 1 7 0 29667.38 29591.26 691.80 o 2 7 0 564.08 642.21 128.95 o 3 7 0 2750.32 2932.35 175.28 o 4 7 0 7437.38 8471.54 283.39 o 5 7 0 2087.02 2212.53 187.97 o 6 7 0 3.03 15.00 132.83 o 7 7 0 69.91 259.86 149.26 o 8 7 0 4144.29 4998.86 269.15 o -11 8 0 2784.71 2321.40 287.12 o -10 8 0 881.04 769.91 216.67 o -9 8 0 1267.24 904.81 215.43 o -8 8 0 1573.08 1921.97 203.78 o -7 8 0 7074.15 7080.47 314.98 o -6 8 0 14179.91 14132.58 379.80 o -5 8 0 225.52 312.15 123.36 o -4 8 0 1049.60 1243.98 150.82 o -3 8 0 1301.38 1236.29 141.28 o -2 8 0 12826.05 11026.00 277.68 o -1 8 0 403.79 440.68 76.31 o 0 8 0 6137.72 6198.52 307.91 o 1 8 0 8002.55 8109.04 177.43 o 2 8 0 3919.39 4198.93 210.20 o 3 8 0 103.51 44.60 126.92 o 4 8 0 2926.19 3204.87 208.81 o 5 8 0 7178.44 7588.69 291.35 o 6 8 0 880.74 1078.15 178.40 o 7 8 0 146.21 282.13 159.65 o 8 8 0 1.03 176.65 166.68 o -10 9 0 4108.64 3743.36 309.48 o -9 9 0 1841.65 2301.31 236.14 o -8 9 0 87.41 -55.41 167.80 o -7 9 0 4099.98 4145.07 254.55 o -6 9 0 2001.69 2027.94 198.73 o -5 9 0 8298.57 7963.04 290.08 o -4 9 0 42.65 -136.53 136.53 o -3 9 0 8408.42 8564.58 269.15 o -2 9 0 64.59 468.28 125.07 o -1 9 0 8821.39 8808.39 183.80 o 0 9 0 863.40 907.94 95.33 o 1 9 0 7299.75 7600.57 467.11 o 2 9 0 6138.27 4696.32 234.68 o 3 9 0 176.20 163.87 121.74 o 4 9 0 829.49 870.73 173.20 o 5 9 0 1956.47 2114.03 202.65 o 6 9 0 3210.58 3159.54 243.01 o 7 9 0 182.81 -76.03 172.49 o -10 10 0 796.95 600.22 246.75 o -9 10 0 5515.49 5325.06 328.16 o -8 10 0 2341.85 2217.82 238.20 o -7 10 0 284.84 193.74 158.28 o -6 10 0 7302.93 7862.24 306.65 o -5 10 0 643.26 756.33 145.75 o -4 10 0 3681.42 3461.26 210.48 o -3 10 0 43.53 -125.41 125.41 o -2 10 0 13663.81 9590.27 311.47 o -1 10 0 1424.16 1455.85 111.84 o 0 10 0 1716.66 1887.63 115.69 o 1 10 0 2558.30 2398.43 132.88 o 2 10 0 3956.03 2994.93 222.01 o 3 10 0 4596.16 4656.88 246.95 o 4 10 0 158.33 211.95 143.23 o 5 10 0 1287.68 1688.79 202.58 o 6 10 0 380.66 326.56 172.84 o -9 11 0 2990.18 2863.25 265.26 o -8 11 0 1631.84 1548.53 201.68 o -7 11 0 712.93 604.40 167.87 o -6 11 0 449.95 489.20 158.59 o -5 11 0 8643.01 9284.03 327.09 o -4 11 0 2.52 55.93 126.28 o -3 11 0 33.35 -119.54 128.11 o -2 11 0 340.66 -6.84 140.11 o -1 11 0 7371.53 7199.37 243.87 o 0 11 0 588.25 515.58 101.92 o 1 11 0 0.46 40.84 88.12 o 2 11 0 4610.40 2255.14 218.68 o 3 11 0 1436.88 1278.40 195.22 o 4 11 0 1358.73 1458.83 194.99 o 5 11 0 124.55 257.63 147.97 o 6 11 0 2288.99 2785.45 237.38 o -9 12 0 958.78 746.46 207.62 o -8 12 0 4763.78 4192.15 288.53 o -7 12 0 757.73 506.36 178.17 o -6 12 0 31.85 80.47 143.07 o -5 12 0 630.39 794.98 158.99 o -4 12 0 9064.68 9478.68 322.43 o -3 12 0 272.27 -34.94 143.38 o -2 12 0 48.88 0.00 118.70 o -1 12 0 1029.03 1382.64 108.78 o 0 12 0 5340.96 5688.95 182.21 o 1 12 0 244.40 362.26 99.23 o 2 12 0 242.08 116.71 146.97 o 3 12 0 2045.80 2315.61 203.82 o 4 12 0 185.01 184.80 159.66 o 5 12 0 24.72 -159.92 159.92 o -8 13 0 783.67 763.32 204.99 o -7 13 0 4978.14 5414.38 293.41 o -6 13 0 49.01 -152.45 152.45 o -5 13 0 417.99 490.05 164.44 o -4 13 0 313.49 464.40 143.43 o -3 13 0 4564.09 4920.49 255.24 o -2 13 0 80.07 -60.37 136.66 o -1 13 0 714.54 896.89 108.39 o 0 13 0 2387.83 2633.38 145.63 o 1 13 0 1650.72 1750.04 136.38 o 2 13 0 85.11 -143.93 163.85 o 3 13 0 175.89 269.59 158.59 o -6 14 0 3406.48 3200.17 243.63 o -5 14 0 129.28 214.54 138.34 o -4 14 0 1870.92 2140.94 202.88 o -3 14 0 63.14 240.59 134.50 o -2 14 0 2048.97 1195.90 188.06 o -1 14 0 127.14 101.43 160.20 o 0 14 0 940.01 933.55 119.05 o 1 14 0 1313.71 1616.51 160.48 o 2 14 0 320.56 130.08 158.86 o -4 15 0 35.07 47.94 143.80 o -3 15 0 1713.20 2172.38 193.36 o -2 15 0 116.37 -7.98 133.82 o -1 15 0 691.54 548.14 106.77 o 1 -15 1 105.17 203.30 95.81 o 2 -15 1 959.73 334.38 164.32 o 3 -15 1 2.66 -161.39 161.39 o 4 -15 1 980.88 1027.41 175.05 o -2 -14 1 105.49 24.11 155.54 o -1 -14 1 802.05 407.84 125.68 o 0 -14 1 2154.20 2748.14 149.40 o 1 -14 1 835.48 1059.14 222.60 o 2 -14 1 26.52 264.28 134.17 o 3 -14 1 2836.14 2719.48 224.09 o 4 -14 1 260.07 358.88 146.36 o 5 -14 1 190.47 324.23 149.86 o 6 -14 1 3.91 139.98 145.25 o -3 -13 1 1087.81 1398.49 185.12 o -2 -13 1 756.81 490.01 150.40 o -1 -13 1 380.84 359.40 105.46 o 0 -13 1 2874.45 2638.27 155.03 o 1 -13 1 1387.91 1549.74 126.04 o 2 -13 1 276.51 112.79 134.76 o 3 -13 1 64.17 210.44 135.19 o 4 -13 1 5316.59 5724.55 273.28 o 5 -13 1 644.86 635.31 162.86 o 6 -13 1 39.05 8.15 141.21 o 7 -13 1 391.38 607.42 169.99 o 8 -13 1 2829.50 2803.01 237.93 o -5 -12 1 10.78 32.14 142.86 o -4 -12 1 638.97 910.63 162.48 o -3 -12 1 1972.28 2041.12 210.07 o -2 -12 1 1452.66 653.59 167.55 o -1 -12 1 112.01 58.53 90.95 o 0 -12 1 804.05 786.44 104.56 o 1 -12 1 4754.07 4704.17 164.77 o 2 -12 1 394.79 266.41 129.82 o 3 -12 1 20.92 -90.54 127.45 o 4 -12 1 70.73 -21.84 131.58 o 5 -12 1 5699.92 5300.27 272.66 o 6 -12 1 282.04 529.08 146.95 o 7 -12 1 1027.53 948.07 180.56 o 8 -12 1 1744.95 1562.43 219.84 o 9 -12 1 1700.97 1550.76 227.18 o -6 -11 1 128.60 -98.11 169.89 o -5 -11 1 1035.73 1200.53 185.93 o -4 -11 1 4.34 431.88 132.65 o -3 -11 1 1984.45 2595.98 203.94 o -2 -11 1 4219.68 2735.79 230.06 o -1 -11 1 1224.86 963.06 261.94 o 0 -11 1 837.85 1143.72 97.80 o 1 -11 1 172.81 89.48 87.98 o 2 -11 1 10163.66 6487.33 273.76 o 3 -11 1 2.42 -125.84 125.84 o 4 -11 1 1068.19 1271.35 156.19 o 5 -11 1 1151.55 856.41 166.74 o 6 -11 1 3817.92 3933.47 249.27 o 7 -11 1 11.92 67.87 141.43 o 8 -11 1 2339.62 2237.27 236.76 o 9 -11 1 3000.72 3059.28 272.32 o -7 -10 1 331.28 421.39 161.65 o -6 -10 1 2194.40 2536.53 220.07 o -5 -10 1 1661.67 1832.36 196.56 o -4 -10 1 390.91 558.77 155.41 o -3 -10 1 50.60 257.49 125.09 o -2 -10 1 4411.20 2848.97 216.00 o -1 -10 1 5061.47 4459.71 582.35 o 0 -10 1 87.59 -18.23 86.78 o 1 -10 1 4732.99 4711.83 385.68 o 2 -10 1 396.26 210.85 122.74 o 3 -10 1 9706.76 9728.89 294.14 o 4 -10 1 6.37 19.93 123.43 o 5 -10 1 3226.77 3152.55 200.28 o 6 -10 1 2015.87 2054.86 206.72 o 7 -10 1 1841.97 1788.54 210.07 o 8 -10 1 96.10 -173.14 173.14 o 9 -10 1 2648.85 2503.28 282.16 o 10 -10 1 5440.95 5030.35 354.41 o -7 -9 1 103.59 16.63 148.75 o -6 -9 1 1014.60 1068.68 171.78 o -5 -9 1 4739.04 5944.37 271.76 o -4 -9 1 3496.03 3557.80 224.76 o -3 -9 1 43.29 -33.89 111.58 o -2 -9 1 2395.07 2370.46 172.07 o -1 -9 1 3450.76 2898.21 840.54 o 0 -9 1 7688.43 8080.03 241.50 o 1 -9 1 74.30 47.80 86.58 o 2 -9 1 11106.30 8490.63 272.40 o 3 -9 1 351.41 338.16 123.42 o 4 -9 1 2940.38 3247.29 199.77 o 5 -9 1 44.69 244.70 121.20 o 6 -9 1 6412.40 6144.16 283.28 o 7 -9 1 3714.20 3837.22 246.57 o 8 -9 1 530.13 314.90 182.45 o 9 -9 1 1680.38 1274.30 239.26 o 10 -9 1 1062.21 1042.06 244.50 o -8 -8 1 2587.30 2526.78 240.52 o -7 -8 1 22.48 32.66 150.57 o -6 -8 1 61.02 144.91 136.21 o -5 -8 1 1837.46 1737.72 181.64 o -4 -8 1 5635.41 6151.64 249.29 o -3 -8 1 3391.52 4033.46 205.25 o -2 -8 1 2032.38 1753.24 150.34 o -1 -8 1 14650.63 13543.01 1164.12 o 0 -8 1 6142.41 6745.73 157.85 o 1 -8 1 12193.61 12334.37 255.68 o 2 -8 1 9.83 -58.58 107.67 o 3 -8 1 20499.93 20397.67 372.02 o 4 -8 1 726.31 783.59 129.23 o 5 -8 1 361.81 444.25 133.27 o 6 -8 1 1257.41 1144.08 166.51 o 7 -8 1 7317.71 7601.77 317.39 o 8 -8 1 4983.21 4863.16 288.73 o 9 -8 1 6.23 -30.59 190.97 o 10 -8 1 3578.41 3522.79 296.52 o 11 -8 1 79.88 105.11 209.28 o -9 -7 1 234.86 9.30 181.06 o -8 -7 1 6.52 -25.88 151.67 o -7 -7 1 7445.90 7289.58 305.99 o -6 -7 1 208.44 -103.25 158.19 o -5 -7 1 306.92 265.68 138.09 o -4 -7 1 4363.86 4670.43 224.18 o -3 -7 1 2902.65 2910.66 187.24 o -2 -7 1 657.73 118.87 112.83 o -1 -7 1 2954.79 2703.97 203.56 o 0 -7 1 31677.81 32201.85 301.23 o 1 -7 1 1060.31 1219.36 86.86 o 2 -7 1 1306.77 1065.08 116.34 o 3 -7 1 88.84 172.93 101.88 o 4 -7 1 15109.59 14747.93 325.06 o 5 -7 1 948.54 1287.62 145.28 o 6 -7 1 546.46 497.46 146.14 o 7 -7 1 4666.64 4702.39 248.24 o 8 -7 1 6055.85 6234.19 313.09 o 9 -7 1 2424.01 2189.97 251.80 o 10 -7 1 30.94 87.94 196.68 o 11 -7 1 4464.86 3907.08 327.00 o -9 -6 1 26.63 148.21 163.13 o -8 -6 1 1521.61 1329.83 195.89 o -7 -6 1 1029.51 1396.68 177.04 o -6 -6 1 8756.89 8631.66 303.97 o -5 -6 1 90.42 361.88 113.42 o -4 -6 1 2135.77 2414.03 165.64 o -3 -6 1 11829.25 12402.44 291.09 o -2 -6 1 338.24 169.95 95.76 o -1 -6 1 15.23 55.24 90.97 o 0 -6 1 1515.50 1620.61 82.73 o 1 -6 1 69255.78 70606.98 827.64 o 2 -6 1 53.11 46.58 89.73 o 3 -6 1 761.84 1169.51 113.63 o 4 -6 1 2012.16 2066.98 143.80 o 5 -6 1 20657.96 21029.09 402.57 o 6 -6 1 1415.96 1630.80 165.41 o 7 -6 1 3568.82 3655.15 240.42 o 8 -6 1 9853.23 9989.32 363.83 o 9 -6 1 1458.97 1422.89 228.58 o 10 -6 1 384.49 240.36 201.47 o 11 -6 1 70.94 -197.88 219.29 o -10 -5 1 66.12 466.28 184.83 o -9 -5 1 2127.63 2022.16 226.78 o -8 -5 1 116.83 67.13 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