# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' p-1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 281.71 _exptl_crystal_F_000 804.00 _reflns_d_resolution_high 0.7500 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.9920 _cell_length_b 10.0882 _cell_length_c 11.1708 _cell_angle_alpha 78.380 _cell_angle_beta 76.815 _cell_angle_gamma 65.419 _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 21420.72 20724.86 430.99 o 2 0 0 19568.72 20147.24 288.01 o 3 0 0 9.56 16.73 10.55 o 4 0 0 1601.03 1836.95 49.32 o 5 0 0 2038.01 2014.40 57.56 o 6 0 0 15126.78 15106.09 208.85 o 7 0 0 4929.35 4873.63 197.72 o 8 0 0 3979.55 4135.56 142.81 o 9 0 0 1045.72 1002.50 78.70 o 10 0 0 541.51 482.05 77.32 o 11 0 0 477.65 631.64 108.41 o -11 1 0 262.39 287.08 148.62 o -10 1 0 4400.01 4602.59 160.57 o -9 1 0 5404.83 5275.87 163.81 o -8 1 0 613.95 528.50 111.83 o -7 1 0 31.83 18.24 18.32 o -6 1 0 11785.52 11746.63 177.02 o -5 1 0 39328.20 38193.30 415.04 o -4 1 0 696.43 637.90 33.51 o -3 1 0 1531.81 1670.84 42.91 o -2 1 0 6042.30 6166.53 84.12 o -1 1 0 497.49 507.19 16.32 o 0 1 0 12228.02 12252.82 235.09 o 1 1 0 28565.20 28929.92 283.39 o 2 1 0 3755.08 3897.97 58.77 o 3 1 0 30925.06 30607.68 312.24 o 4 1 0 585.57 554.44 29.06 o 5 1 0 25763.98 26945.50 306.12 o 6 1 0 1381.89 1348.77 50.71 o 7 1 0 2580.06 2578.28 159.85 o 8 1 0 1109.07 1114.32 77.89 o 9 1 0 1113.38 1192.46 85.30 o 10 1 0 1.57 51.03 25.25 o 11 1 0 5558.69 5030.34 261.73 o 12 1 0 2455.88 2342.08 211.48 o -11 2 0 2.95 30.13 30.80 o -10 2 0 2858.34 2747.41 126.03 o -9 2 0 3680.98 3771.08 141.10 o -8 2 0 3522.67 3464.89 127.53 o -7 2 0 85.33 175.76 56.61 o -6 2 0 3689.36 3545.56 97.73 o -5 2 0 1270.47 1268.54 61.53 o -4 2 0 3202.91 3172.52 70.39 o -3 2 0 2857.74 2977.30 61.91 o -2 2 0 3886.80 4088.86 68.92 o -1 2 0 3680.26 3897.92 76.29 o 0 2 0 14626.25 15015.75 157.95 o 1 2 0 16895.62 17422.26 178.30 o 2 2 0 200.09 236.27 13.84 o 3 2 0 5830.77 5954.49 92.58 o 4 2 0 6707.19 7255.11 111.41 o 5 2 0 1513.02 1427.20 71.70 o 6 2 0 35722.25 36169.07 400.70 o 7 2 0 372.44 407.32 36.36 o 8 2 0 5318.04 5819.61 212.10 o 9 2 0 1134.78 1209.94 70.70 o 10 2 0 29.09 -12.72 39.40 o 11 2 0 8052.53 9166.62 363.32 o 12 2 0 6969.98 6865.48 325.32 o -10 3 0 2900.06 2911.09 133.22 o -9 3 0 26.41 53.80 29.69 o -8 3 0 6398.27 6043.53 177.08 o -7 3 0 337.67 465.66 53.07 o -6 3 0 313.23 358.36 44.62 o -5 3 0 2780.92 2739.73 74.68 o -4 3 0 730.59 732.02 46.64 o -3 3 0 12085.96 12168.46 163.33 o -2 3 0 3875.13 3984.61 72.70 o -1 3 0 7.74 7.80 7.47 o 0 3 0 231.42 225.34 16.09 o 1 3 0 41218.03 42078.90 411.95 o 2 3 0 7798.93 8033.58 101.86 o 3 3 0 33.49 22.29 9.41 o 4 3 0 7197.73 7387.21 125.64 o 5 3 0 0.74 27.16 13.96 o 6 3 0 32284.03 32911.89 367.90 o 7 3 0 12201.77 12852.31 189.78 o 8 3 0 379.77 389.11 37.67 o 9 3 0 3641.39 3687.19 103.39 o 10 3 0 146.70 184.35 45.33 o 11 3 0 1687.53 1898.26 179.76 o 12 3 0 4749.53 5449.42 287.01 o -9 4 0 4851.46 4840.04 171.86 o -8 4 0 4036.27 3882.74 143.67 o -7 4 0 1081.88 1054.55 104.34 o -6 4 0 19.91 25.93 24.85 o -5 4 0 5042.37 5039.32 108.77 o -4 4 0 11089.88 11033.75 168.22 o -3 4 0 26386.59 25361.01 296.98 o -2 4 0 2452.69 2496.22 59.88 o -1 4 0 405.63 467.47 40.91 o 0 4 0 6617.83 6683.21 97.18 o 1 4 0 566.36 409.39 27.55 o 2 4 0 2385.94 2935.84 56.25 o 3 4 0 5675.77 5335.80 94.22 o 4 4 0 197.92 190.65 18.15 o 5 4 0 531.19 539.66 68.36 o 6 4 0 3.65 19.61 10.33 o 7 4 0 9397.08 9568.22 153.63 o 8 4 0 1559.82 1611.77 64.74 o 9 4 0 5048.56 5261.06 159.09 o 10 4 0 410.64 467.47 61.47 o 11 4 0 1149.36 1105.55 139.12 o 12 4 0 844.92 833.04 124.16 o -9 5 0 5241.95 5136.82 263.98 o -8 5 0 11868.47 11322.03 393.10 o -7 5 0 20.72 43.81 26.51 o -6 5 0 35.52 72.37 26.13 o -5 5 0 897.13 873.00 52.63 o -4 5 0 406.19 412.91 36.32 o -3 5 0 2385.17 2541.38 70.18 o -2 5 0 41207.95 40829.91 523.57 o -1 5 0 83.34 82.03 19.75 o 0 5 0 20667.42 21254.42 246.11 o 1 5 0 1159.66 1244.81 38.84 o 2 5 0 101.56 132.05 15.77 o 3 5 0 677.96 710.98 31.24 o 4 5 0 80.32 100.34 14.82 o 5 5 0 410.62 398.05 28.39 o 6 5 0 422.19 440.17 28.61 o 7 5 0 377.98 379.68 28.64 o 8 5 0 3038.76 3111.74 113.70 o 9 5 0 25.48 18.83 35.21 o 10 5 0 757.92 790.82 77.89 o 11 5 0 413.35 373.82 59.92 o 12 5 0 11036.01 11858.52 437.54 o -8 6 0 2587.41 2509.74 205.27 o -7 6 0 4976.64 4686.88 241.10 o -6 6 0 797.41 755.26 107.17 o -5 6 0 4636.03 4391.19 138.34 o -4 6 0 2937.28 2940.07 84.72 o -3 6 0 3421.92 3458.95 88.03 o -2 6 0 752.27 744.25 43.40 o -1 6 0 540.16 544.85 41.27 o 0 6 0 3405.53 3562.38 77.20 o 1 6 0 5931.52 5819.55 101.15 o 2 6 0 13095.02 13510.48 177.00 o 3 6 0 29182.94 29169.21 325.29 o 4 6 0 375.08 371.30 28.33 o 5 6 0 146.33 146.76 20.37 o 6 6 0 49.76 59.65 15.88 o 7 6 0 3805.87 3795.78 98.20 o 8 6 0 4826.94 4633.68 253.82 o 9 6 0 7021.04 7087.29 370.80 o 10 6 0 1678.88 1595.40 105.93 o 11 6 0 1449.05 1747.75 118.98 o 12 6 0 1418.56 1458.32 163.32 o -7 7 0 143.38 50.10 41.33 o -6 7 0 991.27 883.91 121.60 o -5 7 0 973.15 984.03 123.07 o -4 7 0 632.34 593.01 61.49 o -3 7 0 5346.86 5568.86 156.52 o -2 7 0 19973.14 20100.34 344.80 o -1 7 0 313.58 333.61 31.93 o 0 7 0 693.55 671.87 40.17 o 1 7 0 1941.31 2027.13 59.22 o 2 7 0 763.20 817.46 53.01 o 3 7 0 11055.52 11054.85 162.35 o 4 7 0 32545.82 33897.30 448.72 o 5 7 0 90.50 131.40 20.06 o 6 7 0 9885.64 10211.34 160.81 o 7 7 0 128.54 177.83 26.95 o 8 7 0 466.97 469.65 44.77 o 9 7 0 8246.09 8007.05 168.07 o 10 7 0 1201.29 1202.26 94.81 o 11 7 0 44.60 70.08 48.70 o 12 7 0 488.96 436.14 68.71 o -6 8 0 410.86 418.38 89.10 o -5 8 0 842.22 805.66 116.01 o -4 8 0 1477.31 1578.99 160.06 o -3 8 0 1500.49 1699.02 126.95 o -2 8 0 5031.44 5255.29 184.41 o -1 8 0 7704.74 7936.04 229.86 o 0 8 0 61.27 77.23 29.78 o 1 8 0 1598.30 1720.85 81.55 o 2 8 0 2037.48 1979.61 96.86 o 3 8 0 1017.30 983.51 64.99 o 4 8 0 23954.14 25527.51 647.27 o 5 8 0 1206.04 1220.08 72.84 o 6 8 0 6952.12 6866.91 194.95 o 7 8 0 1427.36 1401.24 88.38 o 8 8 0 493.59 479.27 46.32 o 9 8 0 4484.78 4503.76 180.24 o 10 8 0 376.45 328.77 44.92 o 11 8 0 1847.13 1957.65 127.45 o 12 8 0 2097.22 2129.45 140.67 o -5 9 0 3485.01 3741.39 234.05 o -4 9 0 182.40 213.42 70.73 o -3 9 0 205.67 252.74 49.45 o -2 9 0 783.51 969.44 107.91 o -1 9 0 1678.86 1880.15 107.93 o 0 9 0 473.82 463.68 58.32 o 1 9 0 355.38 430.84 53.04 o 2 9 0 4.52 -9.44 25.44 o 3 9 0 949.32 947.12 72.61 o 4 9 0 2207.98 2118.93 137.69 o 5 9 0 2472.32 2317.57 92.75 o 6 9 0 199.84 206.78 28.45 o 7 9 0 6877.23 7367.06 428.23 o 8 9 0 699.76 768.21 96.86 o 9 9 0 11089.83 11071.41 214.40 o 10 9 0 1529.20 1630.19 93.41 o 11 9 0 40.06 8.75 57.15 o 12 9 0 720.72 576.91 78.87 o -3 10 0 314.40 332.22 84.92 o -2 10 0 745.53 746.38 80.79 o -1 10 0 3632.63 4009.59 151.54 o 0 10 0 1210.71 1279.31 97.20 o 1 10 0 380.10 458.04 59.90 o 2 10 0 471.40 511.24 61.31 o 3 10 0 1100.18 1187.65 175.18 o 4 10 0 2333.85 2659.58 109.51 o 5 10 0 1989.57 2010.45 97.91 o 6 10 0 419.33 363.94 82.90 o 7 10 0 64.80 17.53 44.94 o 8 10 0 276.23 285.99 63.86 o 9 10 0 232.26 282.26 42.43 o 10 10 0 10575.68 10992.90 226.80 o 11 10 0 1585.07 1614.16 99.27 o -2 11 0 339.58 483.21 102.99 o -1 11 0 26.83 55.64 37.76 o 0 11 0 3468.60 3533.61 148.86 o 1 11 0 5114.17 5522.32 183.96 o 2 11 0 1.91 1.41 27.50 o 3 11 0 155.02 203.93 46.56 o 4 11 0 323.22 397.11 119.47 o 5 11 0 3382.91 3211.03 206.20 o 6 11 0 457.01 598.99 111.05 o 7 11 0 37.03 110.59 62.51 o 8 11 0 128.33 185.73 67.31 o 9 11 0 102.75 169.32 47.93 o 10 11 0 701.44 673.82 182.13 o 0 12 0 1605.79 2058.19 303.88 o 1 12 0 3906.35 4282.33 169.37 o 2 12 0 747.92 917.65 90.82 o 3 12 0 231.39 345.21 57.84 o 4 12 0 2443.67 2416.82 136.60 o 5 12 0 282.77 299.03 89.10 o 6 12 0 629.08 699.11 126.10 o 7 12 0 390.76 205.82 78.87 o 8 12 0 27.64 40.02 52.50 o 9 12 0 32.85 33.85 45.27 o 4 13 0 4036.33 4055.15 255.37 o 5 13 0 804.01 881.20 142.54 o 6 13 0 5286.36 5217.70 295.08 o -8 -12 1 1637.33 1613.80 130.33 o -7 -12 1 696.68 595.27 116.63 o -6 -12 1 916.75 1041.11 150.60 o -5 -12 1 2268.69 2416.92 215.98 o -4 -12 1 369.57 328.97 87.24 o -3 -12 1 3074.48 3285.47 216.44 o -2 -12 1 2078.81 2169.74 132.93 o -1 -12 1 1195.61 1324.70 108.84 o 0 -12 1 1395.78 1583.78 204.03 o -10 -11 1 806.85 989.56 110.45 o -9 -11 1 1200.12 1359.95 128.22 o -8 -11 1 583.95 504.68 81.43 o -7 -11 1 224.01 203.72 77.32 o -6 -11 1 1056.79 1167.90 155.88 o -5 -11 1 8.44 19.78 42.19 o -4 -11 1 6485.12 6357.30 295.08 o -3 -11 1 491.14 591.53 141.88 o -2 -11 1 5262.94 5831.67 183.35 o -1 -11 1 118.98 195.38 44.40 o 0 -11 1 2242.60 2337.32 132.66 o 1 -11 1 165.93 234.68 54.77 o 2 -11 1 2010.61 2091.36 195.58 o -11 -10 1 354.86 345.23 82.90 o -10 -10 1 618.54 652.00 77.44 o -9 -10 1 119.98 148.08 75.37 o -8 -10 1 1.65 19.46 24.73 o -7 -10 1 484.99 539.25 63.21 o -6 -10 1 2888.53 2972.93 119.45 o -5 -10 1 3804.93 3630.49 210.31 o -4 -10 1 18.71 -18.24 23.65 o -3 -10 1 661.54 728.94 70.61 o -2 -10 1 1630.96 1621.18 100.92 o -1 -10 1 8.91 74.93 32.87 o 0 -10 1 1426.14 1600.30 149.83 o 1 -10 1 8737.26 9252.01 254.13 o 2 -10 1 1472.83 1505.63 164.10 o 3 -10 1 8314.99 8570.96 352.15 o -11 -9 1 70.51 67.61 37.24 o -10 -9 1 77.40 84.96 30.94 o -9 -9 1 2598.42 2553.21 105.06 o -8 -9 1 597.17 683.04 58.87 o -7 -9 1 4686.87 4675.01 200.00 o -6 -9 1 1449.73 1447.94 91.24 o -5 -9 1 2022.25 1791.95 88.57 o -4 -9 1 2556.88 2612.73 78.53 o -3 -9 1 2289.09 2342.40 74.13 o -2 -9 1 3654.55 3851.58 320.71 o -1 -9 1 578.20 619.38 64.35 o 0 -9 1 957.38 960.59 79.84 o 1 -9 1 1291.12 1560.05 99.35 o 2 -9 1 564.48 661.77 70.26 o 3 -9 1 714.28 636.37 107.79 o 4 -9 1 4900.19 4968.69 259.48 o 5 -9 1 83.49 100.66 63.90 o -12 -8 1 10139.58 10954.25 298.09 o -11 -8 1 1474.09 1567.22 150.06 o -10 -8 1 1.85 -0.81 26.81 o -9 -8 1 1420.92 1478.03 133.41 o -8 -8 1 275.59 285.93 38.80 o -7 -8 1 64.68 81.79 23.28 o -6 -8 1 9352.51 9312.34 212.10 o -5 -8 1 6329.29 6206.51 120.73 o -4 -8 1 488.07 565.65 44.03 o -3 -8 1 21.49 33.38 16.21 o -2 -8 1 374.43 333.59 32.30 o -1 -8 1 1603.47 1655.95 60.58 o 0 -8 1 1.82 9.84 12.92 o 1 -8 1 658.00 711.15 66.03 o 2 -8 1 3072.11 3088.21 118.05 o 3 -8 1 727.83 772.11 91.78 o 4 -8 1 42.77 69.33 52.42 o 5 -8 1 128.78 158.74 65.06 o 6 -8 1 1119.55 1014.82 138.12 o -12 -7 1 697.25 767.83 100.19 o -11 -7 1 4599.99 4567.02 205.74 o -10 -7 1 490.19 494.09 70.34 o -9 -7 1 6743.07 6413.77 236.37 o -8 -7 1 190.02 200.75 33.25 o -7 -7 1 8439.51 8354.89 162.92 o -6 -7 1 2436.48 2297.40 94.16 o -5 -7 1 4441.82 4356.28 92.92 o -4 -7 1 220.27 234.21 25.14 o -3 -7 1 4133.01 4201.57 90.16 o -2 -7 1 225.13 239.94 25.60 o -1 -7 1 8571.31 8649.83 142.79 o 0 -7 1 5481.03 5525.11 109.96 o 1 -7 1 1354.05 1248.12 55.12 o 2 -7 1 2620.78 2617.10 171.11 o 3 -7 1 196.87 186.46 28.22 o 4 -7 1 3369.64 3461.67 190.77 o 5 -7 1 509.42 442.50 85.85 o 6 -7 1 3104.20 3445.38 208.38 o 7 -7 1 5013.94 5275.63 269.64 o -12 -6 1 1314.25 1230.39 109.31 o -11 -6 1 5264.18 5477.72 190.66 o -10 -6 1 105.16 117.90 43.47 o -9 -6 1 5461.45 5287.80 198.37 o -8 -6 1 2189.56 2078.14 77.99 o -7 -6 1 79.25 69.88 22.61 o -6 -6 1 14730.16 14923.65 198.37 o -5 -6 1 1476.28 1458.76 48.32 o -4 -6 1 3684.26 3571.71 76.73 o -3 -6 1 7122.23 6909.42 114.25 o -2 -6 1 11289.83 11560.06 161.50 o -1 -6 1 2771.69 2589.67 64.97 o 0 -6 1 19302.48 19921.01 247.35 o 1 -6 1 10000.87 9875.66 154.25 o 2 -6 1 1469.82 1543.57 57.04 o 3 -6 1 2.09 17.17 16.24 o 4 -6 1 241.71 269.60 32.43 o 5 -6 1 3025.78 2939.68 213.69 o 6 -6 1 3170.92 3255.81 214.19 o 7 -6 1 1.55 -22.33 29.08 o 8 -6 1 1310.05 1159.14 144.86 o -12 -5 1 524.02 530.75 97.71 o -11 -5 1 1397.50 1357.91 109.06 o -10 -5 1 318.58 275.13 70.57 o -9 -5 1 8.82 -4.27 23.83 o -8 -5 1 18124.62 15916.31 431.02 o -7 -5 1 11991.67 12014.13 194.11 o -6 -5 1 9934.44 9775.29 128.39 o -5 -5 1 12409.13 12652.81 216.90 o -4 -5 1 1992.28 1913.72 50.30 o -3 -5 1 1696.60 1978.76 50.86 o -2 -5 1 6250.17 6424.48 163.11 o -1 -5 1 13193.75 13083.22 169.56 o 0 -5 1 8652.01 8870.83 130.70 o 1 -5 1 24448.56 24718.66 286.87 o 2 -5 1 1290.67 1330.74 49.10 o 3 -5 1 990.47 952.18 46.70 o 4 -5 1 1172.92 1161.00 100.00 o 5 -5 1 678.39 776.94 66.14 o 6 -5 1 67.54 61.92 26.89 o 7 -5 1 796.43 811.59 75.92 o 8 -5 1 38.67 50.58 30.10 o 9 -5 1 138.72 248.78 74.29 o -12 -4 1 873.63 981.08 147.11 o -11 -4 1 38.32 16.17 30.50 o -10 -4 1 125.12 144.57 51.18 o -9 -4 1 4717.29 4885.22 157.67 o -8 -4 1 2694.32 2660.61 106.25 o -7 -4 1 5932.61 5940.47 111.77 o -6 -4 1 7295.78 7191.91 104.49 o -5 -4 1 13970.50 14151.19 158.41 o -4 -4 1 6121.93 5792.71 103.10 o -3 -4 1 3962.09 3750.17 81.34 o -2 -4 1 445.72 485.32 24.91 o -1 -4 1 5835.34 5981.06 91.52 o 0 -4 1 5282.02 5305.16 86.18 o 1 -4 1 1517.41 1507.90 43.96 o 2 -4 1 5819.62 5971.50 101.46 o 3 -4 1 6759.16 6615.43 114.38 o 4 -4 1 11737.52 11541.03 171.67 o 5 -4 1 4527.62 4438.85 115.35 o 6 -4 1 3572.71 3539.57 122.81 o 7 -4 1 272.22 247.68 54.79 o 8 -4 1 826.77 820.01 78.19 o 9 -4 1 79.66 140.26 36.06 o -12 -3 1 480.59 442.19 99.65 o -11 -3 1 1692.45 1834.83 185.19 o -10 -3 1 89.46 85.47 37.97 o -9 -3 1 610.58 600.51 66.90 o -8 -3 1 19.96 34.22 21.48 o -7 -3 1 1059.99 1023.66 65.36 o -6 -3 1 44.37 35.05 13.40 o -5 -3 1 84.44 94.37 26.34 o -4 -3 1 1320.66 1375.19 33.18 o -3 -3 1 3110.82 3227.71 78.98 o -2 -3 1 12526.45 12016.10 201.56 o -1 -3 1 13560.13 14245.21 161.62 o 0 -3 1 11621.35 11505.17 138.51 o 1 -3 1 3345.38 3060.92 58.78 o 2 -3 1 1129.07 1198.88 37.54 o 3 -3 1 9592.36 9574.52 136.62 o 4 -3 1 8924.12 8840.28 136.48 o 5 -3 1 8071.41 8019.56 164.14 o 6 -3 1 6442.00 6161.03 160.42 o 7 -3 1 23233.89 22009.54 379.60 o 8 -3 1 205.36 180.79 38.50 o 9 -3 1 60.50 38.77 29.66 o 10 -3 1 1614.63 1580.40 147.00 o -12 -2 1 580.24 831.72 133.23 o -11 -2 1 3583.44 3684.93 222.18 o -10 -2 1 323.13 348.35 84.53 o -9 -2 1 10069.08 9980.39 259.71 o -8 -2 1 28.28 59.51 21.70 o -7 -2 1 140.27 143.27 24.26 o -6 -2 1 8448.37 8486.68 137.95 o -5 -2 1 37.70 93.60 15.94 o -4 -2 1 2193.59 2193.39 87.40 o 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