# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' cs14lm in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 453.33 _exptl_crystal_F_000 962.00 _reflns_d_resolution_high 0.7494 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9620 _cell_length_b 10.1592 _cell_length_c 13.7049 _cell_angle_alpha 100.607 _cell_angle_beta 107.197 _cell_angle_gamma 102.838 _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 70317.76 85911.71 2191.16 o 2 0 0 2142.33 2052.68 70.14 o 3 0 0 7220.79 6157.17 194.40 o 4 0 0 2150.39 1956.85 88.87 o 5 0 0 329.41 437.08 76.42 o 6 0 0 4293.67 4091.40 160.28 o 7 0 0 22096.58 22573.66 664.67 o 8 0 0 13068.22 12908.52 451.47 o 9 0 0 3489.25 3603.96 269.94 o 10 0 0 1288.46 857.88 288.43 o 11 0 0 3970.77 3963.28 438.43 o 12 0 0 607.78 282.01 700.09 o -12 1 0 751.54 582.93 643.89 o -11 1 0 154.20 -154.42 325.75 o -10 1 0 2008.58 2199.68 570.92 o -9 1 0 2938.16 3239.84 264.11 o -8 1 0 7533.41 7394.25 422.11 o -7 1 0 1150.87 1129.22 168.71 o -6 1 0 1886.99 1983.03 109.22 o -5 1 0 24226.00 22209.86 521.51 o -4 1 0 13218.64 11366.88 315.92 o -3 1 0 7365.57 6443.39 204.62 o -2 1 0 114.86 111.67 44.57 o -1 1 0 4760.80 4474.74 161.17 o 0 1 0 6781.86 6831.81 189.33 o 1 1 0 5593.32 4773.94 99.89 o 2 1 0 30799.74 27110.80 666.92 o 3 1 0 18510.35 14219.74 395.97 o 4 1 0 6545.46 5401.25 166.12 o 5 1 0 33.41 -72.87 72.87 o 6 1 0 2105.61 2243.70 146.85 o 7 1 0 582.60 498.13 198.99 o 8 1 0 1796.26 1588.22 207.80 o 9 1 0 704.34 878.78 253.41 o 10 1 0 7882.18 7831.08 478.11 o 11 1 0 4083.80 4085.05 622.72 o -12 2 0 480.28 66.72 523.62 o -11 2 0 52.01 38.52 324.31 o -10 2 0 517.67 632.35 260.38 o -9 2 0 39.38 -179.99 193.50 o -8 2 0 1691.23 1857.95 209.57 o -7 2 0 453.52 324.02 149.13 o -6 2 0 67.27 117.36 115.51 o -5 2 0 1737.67 2828.02 251.09 o -4 2 0 3231.80 3148.93 142.10 o -3 2 0 2492.31 2387.88 131.08 o -2 2 0 1990.93 1889.60 101.79 o -1 2 0 9734.71 9765.45 270.42 o 0 2 0 427.09 491.32 35.99 o 1 2 0 1262.99 1195.59 65.78 o 2 2 0 601.28 681.14 56.62 o 3 2 0 2192.50 2373.57 96.42 o 4 2 0 2982.02 2940.20 120.64 o 5 2 0 2741.88 2647.54 215.94 o 6 2 0 3088.26 3600.73 167.69 o 7 2 0 1116.57 953.08 145.93 o 8 2 0 574.14 454.42 235.15 o 9 2 0 959.78 923.05 280.45 o 10 2 0 289.18 45.76 329.74 o 11 2 0 66.02 217.82 417.90 o -12 3 0 773.99 212.45 802.34 o -11 3 0 17.52 -424.70 424.70 o -10 3 0 791.97 820.67 246.98 o -9 3 0 5619.03 6272.41 326.13 o -8 3 0 5517.11 6399.34 312.93 o -7 3 0 155.68 121.60 161.13 o -6 3 0 404.92 467.92 189.79 o -5 3 0 698.71 837.29 116.66 o -4 3 0 13.96 -10.19 79.39 o -3 3 0 4146.74 3546.97 214.24 o -2 3 0 11838.01 11453.83 351.88 o -1 3 0 6895.21 7005.08 244.64 o 0 3 0 4158.30 3848.54 141.17 o 1 3 0 101.12 -3.07 60.36 o 2 3 0 177.97 191.10 46.81 o 3 3 0 1540.26 1527.19 94.72 o 4 3 0 1260.71 1189.20 97.93 o 5 3 0 2632.82 2796.64 141.53 o 6 3 0 4321.88 4824.26 239.11 o 7 3 0 1867.57 1822.28 190.33 o 8 3 0 95.51 53.39 244.20 o 9 3 0 417.61 510.80 319.43 o 10 3 0 403.15 518.54 367.38 o -12 4 0 31.80 -241.01 350.02 o -11 4 0 551.61 463.08 305.24 o -10 4 0 5508.02 5391.77 343.33 o -9 4 0 4585.66 4460.54 313.45 o -8 4 0 64.23 31.82 181.31 o -7 4 0 6753.96 6746.55 290.39 o -6 4 0 18591.80 16523.99 496.10 o -5 4 0 8466.66 7458.88 264.66 o -4 4 0 243.89 149.84 63.62 o -3 4 0 687.35 624.47 67.34 o -2 4 0 6117.45 5700.61 164.04 o -1 4 0 10360.95 9921.29 298.03 o 0 4 0 29.10 153.27 51.93 o 1 4 0 38750.46 37196.64 993.81 o 2 4 0 36704.95 35087.68 678.94 o 3 4 0 4200.58 3970.96 149.18 o 4 4 0 50.77 -63.09 91.56 o 5 4 0 154.09 174.10 120.21 o 6 4 0 70.82 -118.86 139.48 o 7 4 0 5.18 75.32 172.68 o 8 4 0 2998.39 3889.24 369.05 o 9 4 0 4152.77 4046.88 422.98 o 10 4 0 2735.30 2467.77 454.84 o -12 5 0 13.81 52.52 360.13 o -11 5 0 515.47 571.67 306.93 o -10 5 0 48.45 65.78 254.47 o -9 5 0 48.10 -92.45 213.10 o -8 5 0 2.72 -168.75 168.75 o -7 5 0 4015.54 4286.21 395.90 o -6 5 0 15602.15 16139.58 503.11 o -5 5 0 2890.56 3359.76 190.47 o -4 5 0 9442.55 8816.14 239.88 o -3 5 0 20353.19 20302.25 477.45 o -2 5 0 6270.69 6162.81 182.63 o -1 5 0 6.98 -5.54 67.65 o 0 5 0 369.91 374.06 108.01 o 1 5 0 6576.48 5560.00 146.03 o 2 5 0 23059.05 22011.20 521.23 o 3 5 0 806.59 892.35 103.28 o 4 5 0 16298.60 14968.39 441.68 o 5 5 0 17907.99 16297.69 480.32 o 6 5 0 2423.54 2543.24 206.31 o 7 5 0 250.26 254.48 260.36 o 8 5 0 1.27 -355.30 536.08 o 9 5 0 1484.47 756.90 641.52 o -12 6 0 271.80 -208.54 374.30 o -11 6 0 1604.52 1522.27 292.70 o -10 6 0 1508.30 1554.31 297.63 o -9 6 0 285.27 -46.35 236.28 o -8 6 0 483.39 333.72 204.27 o -7 6 0 5.96 -62.58 173.60 o -6 6 0 2684.06 2642.67 199.67 o -5 6 0 1849.75 1999.97 230.94 o -4 6 0 5607.90 5209.65 379.88 o -3 6 0 10155.59 9995.46 269.99 o -2 6 0 538.00 499.03 125.58 o -1 6 0 111.08 -11.87 78.29 o 0 6 0 2291.04 2167.43 111.39 o 1 6 0 5.43 -3.18 67.95 o 2 6 0 3787.75 3737.47 213.65 o 3 6 0 163.31 43.54 168.57 o 4 6 0 5884.35 6677.97 410.77 o 5 6 0 5538.69 5161.05 339.43 o 6 6 0 12.59 -179.80 240.54 o 7 6 0 2616.82 2639.73 471.52 o 8 6 0 2268.25 2578.83 688.93 o 9 6 0 22.25 -338.46 679.61 o -12 7 0 67.88 -394.47 408.07 o -11 7 0 55.12 -335.94 335.94 o -10 7 0 118.57 47.30 282.09 o -9 7 0 111.29 208.34 247.37 o -8 7 0 216.27 598.05 219.99 o -7 7 0 136.59 55.49 187.63 o -6 7 0 5.49 156.76 161.29 o -5 7 0 20.64 -145.50 145.50 o -4 7 0 1752.27 1831.29 136.15 o -3 7 0 3009.66 3617.55 203.08 o -2 7 0 1110.95 1075.28 149.19 o -1 7 0 133.00 74.21 167.74 o 0 7 0 967.27 1258.51 218.13 o 1 7 0 1054.75 1066.99 155.30 o 2 7 0 154.89 -12.63 183.99 o 3 7 0 156.29 -285.16 321.41 o 4 7 0 136.81 -102.61 222.07 o 5 7 0 711.82 1058.64 275.18 o 6 7 0 35.17 48.47 386.13 o 7 7 0 18.41 170.88 340.47 o 8 7 0 26.80 -649.87 649.87 o -11 8 0 1.11 -37.01 473.82 o -10 8 0 239.11 -125.70 313.48 o -9 8 0 32.52 -61.35 271.12 o -8 8 0 341.81 -265.34 288.59 o -7 8 0 853.80 885.24 315.04 o -6 8 0 20.01 16.78 262.67 o -5 8 0 3964.03 4158.93 334.79 o -4 8 0 2031.72 2089.69 229.13 o -3 8 0 32.88 -39.86 253.50 o -2 8 0 0.44 -62.52 153.15 o -1 8 0 9.37 -19.26 153.29 o 0 8 0 460.29 577.36 170.67 o 1 8 0 78.38 3.22 203.67 o 2 8 0 727.24 931.29 238.96 o 3 8 0 367.06 672.20 243.01 o 4 8 0 2017.01 2147.96 307.16 o 5 8 0 187.46 94.70 374.91 o 6 8 0 11.89 -53.12 326.02 o 7 8 0 34.53 -303.93 397.33 o -11 9 0 102.03 -505.67 651.36 o -10 9 0 100.41 -157.97 457.12 o -9 9 0 192.84 39.63 420.37 o -8 9 0 977.23 1046.99 403.48 o -7 9 0 1591.06 1489.85 436.49 o -6 9 0 297.42 555.90 306.58 o -5 9 0 7255.48 8404.30 490.88 o -4 9 0 10321.64 10815.14 443.62 o -3 9 0 82.95 -146.06 183.23 o -2 9 0 2226.70 2386.50 372.66 o -1 9 0 856.63 726.41 203.35 o 0 9 0 508.37 441.24 249.27 o 1 9 0 657.73 960.49 272.66 o 2 9 0 2064.55 1973.53 317.00 o 3 9 0 9132.43 9405.13 526.61 o 4 9 0 2059.70 1785.47 345.54 o 5 9 0 12.09 -168.07 344.21 o 6 9 0 1361.14 1514.59 441.68 o -10 10 0 375.75 -173.34 516.26 o -9 10 0 577.67 551.81 425.69 o -8 10 0 111.20 364.99 408.55 o -7 10 0 7.55 155.39 375.01 o -6 10 0 153.41 -62.54 430.27 o -5 10 0 3678.41 4076.31 540.52 o -4 10 0 4925.02 5182.74 732.54 o -3 10 0 200.07 85.10 224.80 o -2 10 0 3858.59 4059.75 302.20 o -1 10 0 5615.77 6594.85 440.48 o 0 10 0 1401.93 881.42 308.20 o 1 10 0 405.60 699.97 319.88 o 2 10 0 109.17 -11.83 318.51 o 3 10 0 2885.38 3192.47 574.31 o 4 10 0 1066.80 1688.22 421.02 o -9 11 0 4936.29 4121.57 575.12 o -8 11 0 2070.73 2462.65 516.33 o -7 11 0 48.64 -406.12 406.12 o -6 11 0 1685.39 1278.80 401.50 o -5 11 0 1453.66 1612.71 399.10 o -4 11 0 200.94 491.05 413.89 o -3 11 0 145.22 -29.11 289.14 o -2 11 0 4988.13 5251.11 580.36 o -1 11 0 5576.08 5317.22 738.45 o 0 11 0 1102.95 1298.23 370.93 o 1 11 0 474.65 441.97 632.80 o 2 11 0 1528.56 1474.73 743.04 o 3 11 0 102.75 -167.35 416.42 o -8 12 0 123.41 501.36 541.71 o -7 12 0 606.69 649.58 458.91 o -6 12 0 238.49 -97.34 476.11 o -5 12 0 851.30 500.93 520.87 o -4 12 0 352.51 776.33 464.32 o -3 12 0 46.59 222.95 391.89 o -2 12 0 442.77 756.66 398.29 o -1 12 0 406.68 141.81 406.07 o 0 12 0 123.94 23.77 418.09 o -6 13 0 1146.04 1824.05 782.07 o -5 13 0 310.35 -394.84 685.72 o -2 13 0 982.09 7.35 618.92 o 1 -13 1 1404.23 1760.48 646.09 o 2 -13 1 1472.01 1534.53 623.54 o 3 -13 1 2309.01 2069.02 820.17 o 4 -13 1 1.40 -57.34 800.72 o 6 -13 1 1975.14 1918.36 786.30 o -1 -12 1 386.05 -315.89 479.20 o 0 -12 1 13.94 -164.71 402.80 o 1 -12 1 58.00 182.58 390.79 o 2 -12 1 0.44 107.24 421.32 o 3 -12 1 374.01 411.53 396.46 o 4 -12 1 118.62 201.90 435.66 o 5 -12 1 295.04 434.73 436.68 o 6 -12 1 1195.62 1728.71 484.29 o 7 -12 1 53.65 -108.07 487.35 o 8 -12 1 521.01 564.91 524.68 o -3 -11 1 99.39 -204.05 412.05 o -2 -11 1 687.77 95.35 377.44 o -1 -11 1 241.55 604.74 640.35 o 0 -11 1 419.71 789.66 662.53 o 1 -11 1 988.91 685.75 332.82 o 2 -11 1 89.21 -302.02 302.02 o 3 -11 1 197.64 -86.38 259.08 o 4 -11 1 146.50 117.47 361.27 o 5 -11 1 82.02 -216.54 355.37 o 6 -11 1 878.77 597.77 395.39 o 7 -11 1 153.56 -204.64 400.92 o 8 -11 1 37.01 -210.56 423.67 o 9 -11 1 168.17 -474.24 474.24 o -5 -10 1 430.81 -42.24 371.73 o -4 -10 1 1239.84 997.10 384.93 o -3 -10 1 191.81 202.31 325.13 o -2 -10 1 11.16 369.36 324.84 o -1 -10 1 167.35 342.57 357.25 o 0 -10 1 3049.88 3038.47 347.02 o 1 -10 1 9262.36 9295.90 506.60 o 2 -10 1 1172.89 1807.67 249.16 o 3 -10 1 1033.77 822.86 236.46 o 4 -10 1 5541.78 6117.18 459.63 o 5 -10 1 1491.21 1034.06 348.58 o 6 -10 1 506.97 287.91 332.95 o 7 -10 1 123.94 246.62 361.99 o 8 -10 1 1046.31 273.00 551.58 o 9 -10 1 205.01 307.62 467.25 o 10 -10 1 131.09 -177.84 531.18 o -6 -9 1 14.91 -312.40 708.90 o -5 -9 1 3576.36 3531.16 411.09 o -4 -9 1 14007.95 14581.68 730.72 o -3 -9 1 7678.82 8223.23 464.76 o -2 -9 1 366.30 474.45 253.26 o -1 -9 1 2389.14 2537.29 306.85 o 0 -9 1 922.13 855.18 255.34 o 1 -9 1 7.05 -175.11 175.11 o 2 -9 1 448.95 547.04 219.11 o 3 -9 1 10279.15 9884.91 573.59 o 4 -9 1 12676.55 13314.38 846.27 o 5 -9 1 4629.54 5533.05 403.43 o 6 -9 1 1914.18 1931.06 354.63 o 7 -9 1 7533.54 7745.33 520.28 o 8 -9 1 5145.19 5700.77 505.76 o 9 -9 1 220.10 -384.02 384.02 o 10 -9 1 118.70 -255.44 469.33 o 11 -9 1 2492.38 1420.76 793.18 o -7 -8 1 881.98 410.95 374.92 o -6 -8 1 7.50 -95.96 311.32 o -5 -8 1 687.78 628.75 285.52 o -4 -8 1 2472.80 2246.07 377.83 o -3 -8 1 371.89 23.40 224.05 o -2 -8 1 6686.29 7012.41 394.18 o -1 -8 1 17752.65 18363.87 700.42 o 0 -8 1 13282.59 12465.89 428.11 o 1 -8 1 1484.51 1616.48 186.48 o 2 -8 1 297.33 139.27 175.97 o 3 -8 1 247.87 -8.43 152.92 o 4 -8 1 1.22 97.63 155.87 o 5 -8 1 776.18 1180.03 269.17 o 6 -8 1 5047.65 5602.45 299.21 o 7 -8 1 11880.48 11979.40 502.65 o 8 -8 1 3489.12 3787.95 306.37 o 9 -8 1 246.23 213.40 269.26 o 10 -8 1 2910.00 2535.28 385.21 o 11 -8 1 803.95 504.60 504.95 o -8 -7 1 0.12 -203.68 366.31 o -7 -7 1 463.00 237.34 789.02 o -6 -7 1 4624.31 4670.64 568.54 o -5 -7 1 3103.96 3292.60 307.25 o -4 -7 1 346.94 334.95 290.30 o -3 -7 1 770.49 704.42 197.03 o -2 -7 1 34.54 -199.77 248.08 o -1 -7 1 37.91 -1.67 139.19 o 0 -7 1 260.96 164.40 130.15 o 1 -7 1 4545.66 4719.35 184.62 o 2 -7 1 4723.79 5125.82 195.93 o 3 -7 1 4115.33 4640.40 182.55 o 4 -7 1 121.16 190.29 115.23 o 5 -7 1 762.47 790.81 171.58 o 6 -7 1 96.29 135.02 174.11 o 7 -7 1 16.52 106.48 179.44 o 8 -7 1 50.83 -168.41 212.50 o 9 -7 1 514.13 83.86 250.89 o 10 -7 1 1806.23 1819.95 309.07 o 11 -7 1 470.15 530.32 346.38 o 12 -7 1 330.38 1019.46 593.07 o -9 -6 1 204.95 -250.35 661.82 o -8 -6 1 575.31 1060.81 543.04 o -7 -6 1 66.36 244.22 284.11 o -6 -6 1 2303.85 2254.06 286.82 o -5 -6 1 4811.58 5039.63 325.93 o -4 -6 1 874.57 756.53 147.45 o -3 -6 1 1961.95 1941.67 122.62 o -2 -6 1 4043.60 4392.29 147.13 o -1 -6 1 0.31 -81.23 81.23 o 0 -6 1 133.30 33.69 82.20 o 1 -6 1 2192.63 2387.61 135.53 o 2 -6 1 3099.40 3399.95 142.92 o 3 -6 1 5701.00 5899.05 196.03 o 4 -6 1 1480.69 1525.59 146.25 o 5 -6 1 401.03 199.71 243.25 o 6 -6 1 958.87 1002.15 171.21 o 7 -6 1 252.70 8.38 238.13 o 8 -6 1 229.10 177.57 201.77 o 9 -6 1 741.64 799.35 247.08 o 10 -6 1 645.99 514.57 285.33 o 11 -6 1 339.91 420.47 337.22 o 12 -6 1 18.62 232.89 467.61 o -10 -5 1 3473.30 4407.80 796.63 o -9 -5 1 2105.13 2680.39 658.29 o -8 -5 1 178.23 46.22 284.93 o -7 -5 1 301.07 304.96 213.83 o -6 -5 1 2624.87 2582.10 295.93 o -5 -5 1 3427.24 3890.51 207.74 o -4 -5 1 1170.54 1321.82 140.23 o -3 -5 1 33187.13 31244.71 618.21 o -2 -5 1 51024.58 50706.72 972.51 o -1 -5 1 6643.32 6094.65 183.03 o 0 -5 1 81.99 107.42 69.01 o 1 -5 1 181.35 198.42 73.79 o 2 -5 1 196.56 213.49 74.91 o 3 -5 1 160.03 177.55 78.51 o 4 -5 1 10811.44 10432.28 276.05 o 5 -5 1 47466.13 46874.64 1261.46 o 6 -5 1 18350.45 17755.23 544.24 o 7 -5 1 868.01 1017.02 189.58 o 8 -5 1 1095.23 1000.50 209.36 o 9 -5 1 1347.25 1522.90 248.95 o 10 -5 1 1159.52 841.88 419.38 o 11 -5 1 1475.55 1153.47 331.69 o 12 -5 1 1923.58 1463.07 466.72 o -10 -4 1 5173.52 5877.68 501.52 o -9 -4 1 1543.59 1497.29 350.17 o -8 -4 1 2147.04 2510.77 423.47 o -7 -4 1 12089.56 13061.82 430.79 o -6 -4 1 8807.79 8607.67 312.08 o -5 -4 1 1231.82 1003.28 131.91 o -4 -4 1 1097.95 981.70 107.87 o -3 -4 1 8824.19 7979.40 232.54 o -2 -4 1 3197.90 2655.62 284.23 o -1 -4 1 371.94 346.49 61.80 o 0 -4 1 10817.49 9823.72 246.86 o 1 -4 1 24939.11 25352.18 575.76 o 2 -4 1 11620.01 11725.68 287.13 o 3 -4 1 74.05 71.32 63.94 o 4 -4 1 988.79 1000.18 83.32 o 5 -4 1 930.21 1231.50 136.47 o 6 -4 1 5717.66 5975.76 258.00 o 7 -4 1 3804.54 3707.81 231.87 o 8 -4 1 14738.72 14101.20 485.33 o 9 -4 1 11696.85 11644.77 454.81 o 10 -4 1 2477.54 1997.50 292.62 o 11 -4 1 132.94 97.73 309.37 o 12 -4 1 651.89 -134.77 635.85 o -11 -3 1 2.71 -460.60 477.05 o -10 -3 1 202.07 -181.94 369.53 o -9 -3 1 18.28 -218.39 328.70 o -8 -3 1 1938.88 2121.40 377.44 o -7 -3 1 9184.40 9051.49 331.02 o -6 -3 1 5330.67 5320.07 227.61 o -5 -3 1 2189.23 2183.89 176.16 o -4 -3 1 3626.60 3292.55 134.69 o -3 -3 1 4830.06 4294.86 144.54 o -2 -3 1 28.82 94.50 53.65 o -1 -3 1 469.27 642.21 54.10 o 0 -3 1 18398.95 19823.55 452.09 o 1 -3 1 48413.16 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