# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # #_reflns_d_resolution_high 0.8410 # #loop_ # _symmetry_equiv_pos_as_xyz # 'x, y, z' # '-x, -y, -z' # #_cell_length_a 9.8350 #_cell_length_b 11.4030 #_cell_length_c 14.7170 #_cell_angle_alpha 86.750 #_cell_angle_beta 84.650 #_cell_angle_gamma 76.070 # data_cmck5x _shelx_title ' CMCK5 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 254.87 _exptl_crystal_F_000 838.00 _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 1 0 0 11507.99 7452.37 926.96 o 2 0 0 35420.28 32680.81 157.72 o 3 0 0 992.29 1227.51 81.09 o 4 0 0 17336.93 17769.89 180.78 o 5 0 0 9670.74 9777.68 169.62 o 6 0 0 10461.77 10527.58 192.68 o 7 0 0 559.97 516.30 156.23 o 8 0 0 6749.34 6767.68 216.49 o 9 0 0 986.37 904.64 180.78 o 10 0 0 760.49 711.21 203.10 o 11 0 0 1223.50 1660.49 239.55 o -11 1 0 1909.35 1910.45 248.48 o -10 1 0 451.73 624.17 205.33 o -9 1 0 1330.49 1397.13 184.50 o -8 1 0 53.12 257.41 148.05 o -7 1 0 15434.92 15013.58 261.87 o -6 1 0 53.94 316.18 113.82 o -5 1 0 7030.35 6421.74 144.33 o -4 1 0 860.54 805.69 133.17 o -3 1 0 7820.88 8057.68 119.78 o -2 1 0 31598.94 34263.93 180.03 o -1 1 0 8789.15 6950.10 110.85 o 1 1 0 27139.38 30738.74 1108.85 o 2 1 0 5574.82 7012.44 100.43 o 3 1 0 8628.18 8122.40 127.21 o 4 1 0 15167.09 16300.60 176.32 o 5 1 0 9775.99 10130.31 171.11 o 6 1 0 9036.63 8496.61 183.01 o 7 1 0 5222.93 5133.23 192.68 o 8 1 0 6144.30 6227.57 214.26 o 9 1 0 525.59 345.93 193.43 o 10 1 0 1869.75 1986.34 216.49 o 11 1 0 382.17 806.44 226.90 o -10 2 0 2529.97 2707.96 234.34 o -9 2 0 154.18 77.37 183.01 o -8 2 0 3447.94 3210.13 190.45 o -7 2 0 5667.49 5299.87 212.77 o -6 2 0 13143.40 12785.46 212.77 o -5 2 0 982.18 862.98 108.62 o -4 2 0 12580.26 11950.75 183.01 o -3 2 0 4910.38 4817.05 107.87 o -2 2 0 7296.36 8050.98 117.54 o -1 2 0 428.57 328.22 43.58 o 0 2 0 4195.89 3805.26 108.99 o 1 2 0 18395.23 17433.40 657.65 o 2 2 0 12627.43 14224.25 170.36 o 3 2 0 23947.50 26341.64 213.51 o 4 2 0 5934.07 6190.38 148.05 o 5 2 0 10841.15 10588.58 187.47 o 6 2 0 291.31 426.28 120.52 o 7 2 0 7263.22 7231.90 209.05 o 8 2 0 39.38 0.00 165.90 o 9 2 0 6334.25 5924.04 243.27 o 10 2 0 154.66 536.39 197.15 o 11 2 0 2823.62 2562.89 264.10 o -10 3 0 1019.74 810.90 230.62 o -9 3 0 671.88 649.46 191.19 o -8 3 0 1539.38 1491.61 177.80 o -7 3 0 1288.55 1074.26 177.06 o -6 3 0 11306.04 10790.19 212.77 o -5 3 0 3124.86 3225.01 137.63 o -4 3 0 13349.55 13074.11 186.73 o -3 3 0 2702.46 2520.49 103.41 o -2 3 0 13866.34 13292.08 154.00 o -1 3 0 5983.46 6484.25 196.77 o 0 3 0 15163.32 17046.44 662.48 o 1 3 0 2608.32 3219.98 235.46 o 2 3 0 15327.62 16023.85 158.46 o 3 3 0 145.50 155.48 118.29 o 4 3 0 21885.22 23231.20 277.49 o 5 3 0 144.78 377.92 142.84 o 6 3 0 3976.06 4111.79 166.64 o 7 3 0 252.26 407.68 172.60 o 8 3 0 3432.15 3715.27 194.17 o 9 3 0 6910.17 7054.10 245.50 o 10 3 0 3265.29 3137.22 243.27 o 11 3 0 1411.15 1888.14 244.76 o -9 4 0 1431.25 1685.78 207.56 o -8 4 0 214.64 374.20 168.13 o -7 4 0 6600.70 6540.03 217.23 o -6 4 0 480.17 598.13 145.81 o -5 4 0 7029.50 6804.88 174.08 o -4 4 0 82.25 75.88 108.62 o -3 4 0 34931.88 34080.17 264.84 o -2 4 0 862.08 1075.75 118.29 o -1 4 0 15983.81 14959.01 212.77 o 0 4 0 39.25 79.49 51.48 o 1 4 0 10982.74 11824.33 244.01 o 2 4 0 14911.79 16032.78 155.48 o 3 4 0 7051.51 7373.99 141.35 o 4 4 0 6651.66 6639.72 215.74 o 5 4 0 24987.18 26043.32 299.07 o 6 4 0 1726.71 1837.55 165.90 o 7 4 0 471.05 392.80 195.66 o 8 4 0 1233.12 1070.54 206.07 o 9 4 0 8.93 284.93 197.89 o 10 4 0 4942.39 4883.26 272.28 o 11 4 0 27.09 162.92 238.81 o -9 5 0 328.12 529.69 203.84 o -8 5 0 4097.02 4283.64 222.44 o -7 5 0 555.72 781.89 168.88 o -6 5 0 2779.89 2754.09 170.36 o -5 5 0 908.80 1053.43 132.42 o -4 5 0 1033.74 1107.74 143.58 o -3 5 0 9231.37 8993.56 165.16 o -2 5 0 14161.45 13402.93 182.27 o -1 5 0 5138.71 4908.39 88.86 o 0 5 0 6905.56 6712.18 119.78 o 1 5 0 1532.08 1464.46 66.84 o 2 5 0 49.23 14.13 128.70 o 3 5 0 17808.19 18848.62 203.84 o 4 5 0 915.06 478.36 156.23 o 5 5 0 16657.29 15276.19 259.64 o 6 5 0 4376.06 4840.86 212.77 o 7 5 0 540.02 642.77 223.93 o 8 5 0 238.30 403.96 226.16 o 9 5 0 1596.12 1743.07 223.93 o 10 5 0 412.33 23.06 249.22 o 11 5 0 1255.50 436.70 275.26 o -8 6 0 980.87 876.37 206.07 o -7 6 0 5935.63 5805.75 238.81 o -6 6 0 823.32 755.11 162.92 o -5 6 0 1206.66 947.79 154.00 o -4 6 0 2200.84 2224.40 162.18 o -3 6 0 930.24 764.78 122.75 o -2 6 0 11862.47 11447.10 190.45 o -1 6 0 3130.41 3262.05 86.53 o 0 6 0 4876.23 4796.73 95.23 o 1 6 0 3844.67 4137.03 85.24 o 2 6 0 5495.41 5516.36 155.48 o 3 6 0 4465.86 4494.92 136.14 o 4 6 0 11218.16 11298.31 197.15 o 5 6 0 514.16 719.40 168.88 o 6 6 0 10119.52 9323.13 275.26 o 7 6 0 1762.38 1275.87 265.59 o 8 6 0 2989.46 2990.66 287.16 o 9 6 0 1215.34 1182.13 247.73 o 10 6 0 3031.37 2578.52 293.11 o 11 6 0 925.46 1298.19 281.96 o -8 7 0 48.11 -122.01 201.61 o -7 7 0 3772.38 4053.76 223.93 o -6 7 0 266.20 418.84 161.44 o -5 7 0 4834.79 4893.68 194.17 o -4 7 0 4.09 41.66 154.00 o -3 7 0 5032.15 4882.52 168.13 o -2 7 0 568.74 534.15 140.61 o -1 7 0 12464.16 12871.85 565.03 o 0 7 0 297.92 352.43 73.29 o 1 7 0 6957.31 6813.53 154.00 o 2 7 0 834.60 895.71 122.01 o 3 7 0 1660.37 1568.98 132.42 o 4 7 0 3854.28 3809.75 168.88 o 5 7 0 923.66 987.22 169.62 o 6 7 0 11408.68 11684.42 291.63 o 7 7 0 695.13 758.08 252.20 o 8 7 0 5802.72 5547.61 322.87 o 9 7 0 1038.26 984.24 270.80 o 10 7 0 4260.79 4433.17 325.85 o 11 7 0 91.85 -97.46 309.48 o -7 8 0 245.09 448.60 193.43 o -6 8 0 2666.52 2806.16 199.38 o -5 8 0 972.25 842.15 168.13 o -4 8 0 1654.75 1632.96 183.01 o -3 8 0 2015.68 2298.05 154.00 o -2 8 0 3509.35 3447.45 175.57 o -1 8 0 6292.21 6465.35 130.73 o 0 8 0 1216.94 1175.32 95.99 o 1 8 0 7033.93 6932.50 123.48 o 2 8 0 7661.20 7843.42 195.66 o 3 8 0 1814.97 2028.00 151.76 o 4 8 0 76.24 159.95 156.23 o 5 8 0 749.50 728.32 180.03 o 6 8 0 1212.19 1105.50 210.54 o 7 8 0 9360.07 9311.97 321.38 o 8 8 0 842.16 1116.66 275.26 o 9 8 0 3497.91 3150.61 313.20 o 10 8 0 93.49 531.92 285.68 o -6 9 0 1268.89 1506.49 190.45 o -5 9 0 973.24 624.91 191.19 o -4 9 0 2318.49 2362.77 203.10 o -3 9 0 320.95 291.63 148.05 o -2 9 0 2652.93 2504.87 183.75 o -1 9 0 7.07 79.34 133.91 o 0 9 0 6795.21 6886.84 138.97 o 1 9 0 20.45 -97.41 97.41 o 2 9 0 11855.61 11614.49 240.29 o 3 9 0 1213.37 1267.68 168.13 o 4 9 0 981.49 1008.05 185.24 o 5 9 0 113.23 -177.80 177.80 o 6 9 0 1212.32 1429.12 194.17 o 7 9 0 2544.83 1894.83 269.31 o 8 9 0 3166.47 2446.09 316.92 o 9 9 0 77.13 -92.99 286.42 o 10 9 0 1638.09 1677.60 337.01 o -5 10 0 3881.13 3951.84 240.29 o -4 10 0 0.69 191.94 190.45 o -3 10 0 1969.97 1922.36 177.06 o -2 10 0 85.00 525.23 160.69 o -1 10 0 1053.28 1034.82 116.50 o 0 10 0 3691.82 3829.80 132.40 o 1 10 0 1983.15 1911.13 115.28 o 2 10 0 3748.07 3992.01 202.35 o 3 10 0 7716.39 8002.63 223.18 o 4 10 0 2166.25 2082.30 199.38 o 5 10 0 1480.90 1243.88 200.12 o 6 10 0 1374.74 1733.39 190.45 o 7 10 0 975.22 725.35 245.50 o 8 10 0 3878.43 4054.51 315.43 o 9 10 0 562.36 412.89 301.30 o -4 11 0 3460.70 3855.13 231.37 o -3 11 0 136.63 109.36 171.85 o -2 11 0 489.91 630.12 191.94 o -1 11 0 901.98 1065.78 125.85 o 0 11 0 175.71 95.09 116.29 o 1 11 0 3888.13 3834.30 205.70 o 2 11 0 303.59 485.80 178.55 o 3 11 0 5498.84 4974.77 235.83 o 4 11 0 236.37 249.22 189.71 o 5 11 0 4177.67 4663.80 220.21 o 6 11 0 34.45 66.96 204.59 o 7 11 0 3724.34 4093.94 270.80 o 8 11 0 549.17 855.54 276.00 o -2 12 0 2568.11 1705.87 246.99 o -1 12 0 510.40 284.36 139.40 o 0 12 0 2791.10 2774.93 149.14 o 1 12 0 2.79 67.68 312.09 o 2 12 0 1911.18 1959.55 219.46 o 3 12 0 464.87 377.18 203.84 o 4 12 0 5460.05 5672.59 252.94 o 5 12 0 643.31 631.61 213.51 o 6 12 0 2718.51 2856.01 246.25 o 7 12 0 309.04 -257.41 264.10 o 0 13 0 80.69 -19.45 143.31 o 1 13 0 2204.11 2408.75 157.51 o 2 13 0 487.56 495.47 220.95 o 3 13 0 1453.13 1423.17 232.11 o 4 13 0 1907.62 1992.29 247.73 o 5 13 0 2005.23 1990.80 246.25 o -5 -13 1 420.32 359.33 232.86 o -4 -13 1 1648.04 1607.67 254.43 o -3 -13 1 153.82 310.23 212.77 o -2 -13 1 4592.39 4711.41 262.61 o -1 -13 1 347.20 231.53 142.62 o 0 -13 1 3518.22 3842.14 170.79 o -7 -12 1 4898.49 5530.49 300.55 o -6 -12 1 2086.97 2426.75 231.37 o -5 -12 1 934.61 408.43 223.93 o -4 -12 1 329.89 392.80 210.54 o -3 -12 1 1233.71 1670.16 206.82 o -2 -12 1 465.85 305.02 204.59 o -1 -12 1 4322.01 4316.06 164.29 o 0 -12 1 25.55 134.26 194.17 o 1 -12 1 2559.17 2728.53 154.20 o 2 -12 1 40.53 149.53 215.00 o -8 -11 1 5286.17 4933.11 348.17 o -7 -11 1 768.74 885.30 258.15 o -6 -11 1 8583.55 8807.58 291.63 o -5 -11 1 665.95 779.66 198.63 o -4 -11 1 3489.51 3814.21 226.90 o -3 -11 1 684.54 807.18 185.99 o -2 -11 1 1829.80 1614.36 200.87 o -1 -11 1 1967.74 1899.48 216.86 o 0 -11 1 3141.47 3346.30 152.88 o 1 -11 1 2118.43 1947.94 133.22 o 2 -11 1 290.16 543.82 186.73 o 3 -11 1 1347.63 1356.96 192.68 o 4 -11 1 145.57 125.73 194.91 o -9 -10 1 775.64 1188.08 285.68 o -8 -10 1 3779.56 4221.15 314.69 o -7 -10 1 6325.79 6374.87 307.99 o -6 -10 1 5331.44 5392.86 252.20 o -5 -10 1 4838.05 4666.03 236.57 o -4 -10 1 2077.63 1945.42 200.12 o -3 -10 1 1003.34 920.26 182.27 o -2 -10 1 6863.60 6470.84 231.37 o -1 -10 1 1315.69 1424.64 115.03 o 0 -10 1 3501.89 3617.71 193.43 o 1 -10 1 519.35 656.82 352.63 o 2 -10 1 2945.26 2934.87 203.84 o 3 -10 1 79.51 -153.25 162.92 o 4 -10 1 2000.82 2018.33 219.46 o 5 -10 1 4.11 87.04 183.01 o -10 -9 1 881.08 1118.15 329.57 o -9 -9 1 2625.24 2519.00 309.48 o -8 -9 1 811.21 418.10 300.55 o -7 -9 1 3281.76 3429.59 265.59 o -6 -9 1 383.36 384.62 191.19 o -5 -9 1 7830.30 7925.26 241.78 o -4 -9 1 183.59 -26.04 183.01 o -3 -9 1 8131.34 8106.78 220.95 o -2 -9 1 4.77 -63.24 164.41 o -1 -9 1 4594.79 4793.95 213.51 o 0 -9 1 70.20 -34.04 98.83 o 1 -9 1 5826.91 6041.64 154.00 o 2 -9 1 1978.34 1627.75 180.03 o 3 -9 1 6622.74 6603.27 210.54 o 4 -9 1 126.20 136.89 180.03 o 5 -9 1 2025.83 2192.41 192.68 o 6 -9 1 185.98 -60.26 197.15 o -10 -8 1 4315.74 4207.76 346.68 o -9 -8 1 690.63 892.74 273.77 o -8 -8 1 3070.59 3097.05 299.07 o -7 -8 1 1349.45 1448.46 248.48 o -6 -8 1 3605.75 3607.39 235.83 o -5 -8 1 783.05 856.28 180.78 o -4 -8 1 9251.23 9200.38 235.09 o -3 -8 1 291.61 147.30 151.76 o -2 -8 1 5905.00 5828.07 188.22 o -1 -8 1 684.42 714.20 171.85 o 0 -8 1 474.46 494.97 87.23 o 1 -8 1 5757.82 5716.47 128.28 o 2 -8 1 447.12 591.44 154.00 o 3 -8 1 6408.41 6421.74 189.71 o 4 -8 1 2961.99 2931.89 191.19 o 5 -8 1 2137.11 1651.56 185.24 o 6 -8 1 339.78 334.78 178.55 o 7 -8 1 671.28 785.61 206.82 o -11 -7 1 3413.26 3227.24 359.33 o -10 -7 1 1340.96 1086.91 305.02 o -9 -7 1 6678.48 7209.58 324.36 o -8 -7 1 249.53 335.52 281.21 o -7 -7 1 8616.06 7809.20 319.90 o -6 -7 1 655.35 853.31 209.05 o -5 -7 1 146.75 -37.20 169.62 o -4 -7 1 9556.68 9780.66 218.72 o -3 -7 1 11280.28 11540.84 197.15 o -2 -7 1 7657.21 7974.36 174.83 o -1 -7 1 5368.35 5489.71 120.15 o 0 -7 1 237.34 247.66 75.41 o 1 -7 1 3.76 -1.50 81.34 o 2 -7 1 6329.41 6127.14 173.34 o 3 -7 1 958.69 1014.74 129.45 o 4 -7 1 3744.37 3793.38 187.47 o 5 -7 1 7.02 -148.05 148.05 o 6 -7 1 3578.67 3561.27 195.66 o 7 -7 1 1343.58 1166.51 206.07 o 8 -7 1 893.19 1188.08 203.84 o -11 -6 1 1556.05 1827.13 302.04 o -10 -6 1 1343.39 1682.81 265.59 o -9 -6 1 5399.75 5571.41 294.60 o -8 -6 1 1232.91 1209.66 268.56 o -7 -6 1 1324.07 1516.91 254.43 o -6 -6 1 786.35 1022.93 194.91 o -5 -6 1 6139.65 5855.60 216.49 o -4 -6 1 474.38 363.79 143.58 o -3 -6 1 16954.95 17958.11 213.51 o -2 -6 1 3697.81 3887.12 135.40 o -1 -6 1 17339.03 17396.80 135.51 o 0 -6 1 169.57 146.26 63.98 o 1 -6 1 3204.27 3326.88 266.33 o 2 -6 1 989.98 1176.18 117.54 o 3 -6 1 2930.04 2876.84 135.40 o 4 -6 1 3506.65 3382.72 177.80 o 5 -6 1 1797.21 2059.24 148.05 o 6 -6 1 1932.18 1751.99 165.90 o 7 -6 1 578.52 732.79 178.55 o 8 -6 1 1118.06 1321.99 195.66 o -11 -5 1 6.90 -2.98 261.13 o -10 -5 1 3621.76 3875.96 275.26 o -9 -5 1 7.46 -102.66 227.65 o -8 -5 1 5446.42 5865.27 286.42 o -7 -5 1 244.35 566.89 232.11 o -6 -5 1 4779.29 4756.79 226.16 o -5 -5 1 690.37 429.26 161.44 o -4 -5 1 3121.80 3059.11 168.13 o -3 -5 1 3932.66 3742.05 150.28 o -2 -5 1 8423.95 8528.60 162.92 o -1 -5 1 4291.40 4199.31 168.50 o 0 -5 1 10169.89 10289.83 148.05 o 1 -5 1 131.09 58.59 68.76 o 2 -5 1 3051.47 3059.11 121.26 o 3 -5 1 5789.58 5841.46 145.07 o 4 -5 1 1604.22 1780.26 142.84 o 5 -5 1 2414.72 2490.73 150.28 o 6 -5 1 732.31 797.51 145.07 o 7 -5 1 4326.96 3955.56 212.77 o 8 -5 1 235.11 96.71 176.32 o 9 -5 1 922.69 806.44 210.54 o -11 -4 1 1363.47 1210.40 270.80 o -10 -4 1 23.00 322.13 217.23 o -9 -4 1 5181.50 5556.53 254.43 o -8 -4 1 1456.53 1393.41 212.02 o -7 -4 1 4868.65 4712.15 249.22 o -6 -4 1 842.71 689.64 174.83 o -5 -4 1 3994.40 4041.86 182.27 o -4 -4 1 3133.57 2959.42 190.45 o -3 -4 1 312.92 546.80 115.31 o -2 -4 1 9068.84 8770.38 142.84 o -1 -4 1 1441.45 1544.25 54.87 o 0 -4 1 15722.51 15182.73 103.87 o 1 -4 1 3813.21 3956.81 69.87 o 2 -4 1 19549.00 20034.47 204.59 o 3 -4 1 959.08 958.95 101.18 o 4 -4 1 3955.22 4252.40 138.37 o 5 -4 1 335.89 323.62 117.54 o 6 -4 1 8601.00 8413.29 201.61 o 7 -4 1 2493.39 2338.97 184.50 o 8 -4 1 5734.25 6372.64 220.21 o 9 -4 1 205.52 267.82 187.47 o 10 -4 1 360.92 539.36 223.93 o -11 -3 1 882.16 961.92 255.92 o -10 -3 1 1563.52 1703.64 232.86 o -9 -3 1 3165.56 3389.42 226.90 o -8 -3 1 377.58 566.14 179.29 o -7 -3 1 7901.10 8588.86 243.27 o -6 -3 1 3281.96 2995.87 168.88 o -5 -3 1 14350.64 14995.72 235.83 o -4 -3 1 744.82 972.34 188.22 o -3 -3 1 410.92 370.49 123.50 o -2 -3 1 1221.04 986.47 105.64 o -1 -3 1 12873.89 13364.38 557.22 o 0 -3 1 64956.20 67113.55 915.43 o 1 -3 1 11921.59 11360.09 184.50 o 2 -3 1 471.40 496.21 84.07 o 3 -3 1 9539.23 9437.70 148.05 o 4 -3 1 6842.09 6628.56 145.81 o 5 -3 1 538.94 574.33 117.54 o 6 -3 1 6050.82 6069.11 178.55 o 7 -3 1 4210.01 3896.05 199.38 o 8 -3 1 4507.06 4852.02 209.79 o 9 -3 1 1047.08 840.66 197.15 o 10 -3 1 937.10 977.55 213.51 o -11 -2 1 17.60 58.03 232.11 o -10 -2 1 1696.44 1996.01 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