# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' r-3C in R-3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 476.49 _exptl_crystal_F_000 1422.00 _reflns_d_resolution_high 0.8414 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' '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' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' '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' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-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' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-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' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' _cell_length_a 8.9543 _cell_length_b 8.9543 _cell_length_c 21.2801 _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 -1 2 0 21756.98 22547.20 295.19 o 0 3 0 227046.38 201560.59 2863.34 o -2 4 0 185.08 803.81 257.37 o -1 5 0 65042.54 68684.38 827.66 o -3 6 0 90577.57 88884.95 902.34 o 0 6 0 189475.47 180434.81 3626.90 o -2 7 0 12770.78 12452.58 289.37 o -4 8 0 8654.08 9426.30 229.42 o -1 8 0 6996.77 7539.79 116.44 o -3 9 0 32059.26 32701.88 494.76 o 0 9 0 22938.63 22293.15 553.48 o -5 10 0 24116.02 25339.44 375.23 o -2 10 0 5982.41 6916.05 475.09 o -2 3 1 29819.60 28299.97 411.13 o -1 4 1 5382.09 6235.26 110.39 o -3 5 1 6994.70 6720.91 144.41 o -5 6 1 19209.41 19556.87 193.32 o -2 6 1 1860.78 1944.99 50.72 o -4 7 1 1719.32 1899.83 54.42 o -1 7 1 2711.49 2645.30 55.29 o -6 8 1 2355.35 2481.36 61.69 o -3 8 1 889.65 1211.70 47.29 o -8 9 1 8226.29 8420.59 129.66 o -5 9 1 7421.00 7738.94 141.44 o -2 9 1 4913.12 5599.32 125.18 o -7 10 1 1691.18 1730.70 88.46 o -4 10 1 65.90 54.54 34.67 o 0 1 2 4710.90 4524.72 87.45 o -2 2 2 192.70 312.19 28.58 o -1 3 2 215.96 857.42 77.31 o -3 4 2 1347.69 2305.80 89.48 o 0 4 2 19148.96 18221.93 435.53 o -5 5 2 3666.30 3580.90 97.90 o -2 5 2 151.71 761.52 146.68 o -4 6 2 474.30 333.29 41.28 o -1 6 2 754.15 2086.40 73.94 o -6 7 2 103.48 606.03 45.89 o -3 7 2 3905.41 4105.09 99.60 o 0 7 2 6788.82 6861.13 271.90 o -8 8 2 730.18 947.63 97.48 o -5 8 2 1126.21 1463.86 73.05 o -2 8 2 1029.75 892.59 72.06 o -7 9 2 164.03 233.81 158.96 o -4 9 2 242.68 372.33 74.03 o -1 9 2 43.97 225.26 74.04 o -6 10 2 4750.92 4882.38 180.42 o -3 10 2 5905.06 5622.02 193.11 o -1 2 3 29255.22 32595.38 246.94 o -2 4 3 30762.57 36963.80 857.08 o -4 5 3 3783.94 3575.65 65.39 o -1 5 3 549.72 954.21 152.89 o -3 6 3 7472.44 9487.24 330.90 o -5 7 3 965.02 1500.80 79.98 o -2 7 3 1085.11 1044.27 111.63 o -7 8 3 3224.03 2673.61 64.60 o -4 8 3 1177.09 2288.77 86.06 o -1 8 3 2641.12 2545.48 159.25 o -6 9 3 371.06 2020.68 126.41 o -3 9 3 46.00 2773.26 245.89 o -5 10 3 646.31 1301.57 108.99 o -1 1 4 46309.11 42766.32 301.43 o 0 2 4 40197.88 37916.01 535.88 o -2 3 4 11794.89 10996.06 348.68 o -4 4 4 2988.55 2683.30 77.72 o -1 4 4 15852.42 14922.00 280.32 o -3 5 4 15737.82 16012.82 302.19 o 0 5 4 19894.71 18464.62 444.41 o -5 6 4 35570.69 34151.68 471.31 o -2 6 4 13813.83 12859.78 568.70 o -7 7 4 701.89 692.04 58.40 o -4 7 4 2401.93 2789.86 90.74 o -1 7 4 11908.52 12039.53 251.35 o -6 8 4 16496.38 16045.93 286.61 o -3 8 4 1661.08 2184.68 291.04 o 0 8 4 6186.84 6480.15 268.10 o -8 9 4 8171.46 7843.00 156.48 o -5 9 4 17351.06 17284.91 339.53 o -2 9 4 7625.07 8040.33 209.02 o -7 10 4 48.95 63.34 58.33 o -4 10 4 1333.22 1552.30 115.97 o -1 3 5 26.23 460.60 50.93 o -3 4 5 14340.82 14315.47 374.70 o -2 5 5 8587.37 8143.67 218.17 o -4 6 5 13598.71 13127.13 271.71 o -1 6 5 14384.99 14677.79 288.14 o -6 7 5 5890.97 5874.16 199.18 o -3 7 5 354.29 308.67 45.23 o -5 8 5 2599.42 4034.58 172.46 o -2 8 5 7486.69 7985.36 204.15 o -7 9 5 1110.53 1476.45 219.70 o -4 9 5 8497.15 8312.01 210.49 o -1 9 5 3521.10 3692.89 153.10 o -6 10 5 496.37 800.92 177.44 o -3 10 5 1120.63 1160.35 340.08 o 0 0 6 40360.22 45778.09 577.57 o -1 2 6 146109.75 153934.64 1580.62 o -3 3 6 339.72 416.10 53.59 o 0 3 6 134.59 305.65 54.46 o -2 4 6 131785.34 137875.89 873.77 o -4 5 6 72354.54 75410.30 470.92 o -1 5 6 66999.30 70580.90 621.66 o -6 6 6 929.80 803.84 55.76 o -3 6 6 546.85 1053.74 210.86 o 0 6 6 167.31 189.71 63.24 o -5 7 6 38032.67 39555.04 455.81 o -2 7 6 31014.59 32874.64 526.74 o -7 8 6 18437.48 19687.25 221.46 o -4 8 6 34587.26 35899.80 415.99 o -1 8 6 22572.43 22170.07 322.98 o -6 9 6 6645.11 7023.19 198.31 o -3 9 6 5393.31 6814.29 377.23 o -5 10 6 16939.27 19043.40 330.14 o -2 3 7 4390.59 4696.16 84.18 o -1 4 7 28590.87 27361.54 391.32 o -3 5 7 4918.63 4622.00 110.47 o -5 6 7 18433.72 17701.55 225.41 o -2 6 7 12112.81 10864.78 253.02 o -4 7 7 2483.82 2255.98 82.58 o -1 7 7 8448.33 8064.93 208.72 o -6 8 7 13140.60 12547.73 402.48 o -3 8 7 1095.50 2025.08 80.67 o -8 9 7 3584.14 3724.08 132.12 o -5 9 7 5757.08 5191.02 188.66 o -2 9 7 132.28 164.61 69.98 o -4 10 7 6.75 -4.92 42.15 o 0 1 8 292.02 427.62 31.63 o -2 2 8 22122.56 20566.05 318.64 o -1 3 8 42690.30 40632.05 451.12 o -3 4 8 16747.91 16920.53 219.51 o 0 4 8 9394.63 8813.54 315.78 o -5 5 8 1205.87 1186.39 65.06 o -2 5 8 12550.16 11716.36 257.10 o -4 6 8 4055.14 4025.46 99.87 o -1 6 8 1097.44 2004.37 105.48 o -6 7 8 5240.80 4999.88 97.78 o -3 7 8 28218.48 24651.11 361.93 o 0 7 8 27843.75 24510.41 478.42 o -8 8 8 6790.54 5808.87 195.66 o -5 8 8 10397.90 9890.42 220.22 o -2 8 8 2455.47 2499.65 124.47 o -7 9 8 2928.12 2336.33 183.88 o -4 9 8 120.39 189.97 63.88 o -1 9 8 1230.51 924.93 100.67 o -6 10 8 4216.16 3151.29 165.38 o -1 2 9 463.35 694.69 30.62 o -2 4 9 12.34 418.22 72.01 o -4 5 9 1703.57 2477.24 72.52 o -1 5 9 2823.74 3239.35 88.39 o -3 6 9 103.22 691.92 67.62 o -5 7 9 882.91 838.69 79.09 o -2 7 9 755.75 722.13 57.12 o -7 8 9 26.53 148.31 50.66 o -4 8 9 8.90 1816.54 73.88 o -1 8 9 64.30 412.26 67.68 o -6 9 9 1027.34 1620.87 153.78 o -3 9 9 1572.21 2126.79 123.32 o -1 1 10 3050.05 2482.43 55.87 o 0 2 10 34282.63 30417.02 555.00 o -2 3 10 51958.82 50010.54 700.64 o -4 4 10 23512.99 22032.28 355.67 o -1 4 10 30054.63 29585.46 403.96 o -3 5 10 22548.06 20033.12 493.23 o 0 5 10 399.22 465.58 66.76 o -5 6 10 173.61 1487.71 336.44 o -2 6 10 9533.12 9732.23 362.94 o -7 7 10 34473.77 33462.47 589.98 o -4 7 10 41374.69 39364.29 628.75 o -1 7 10 11425.88 10774.03 232.78 o -6 8 10 6684.08 6338.77 245.26 o -3 8 10 17297.87 16281.70 277.80 o 0 8 10 12623.23 11581.56 368.29 o -5 9 10 950.66 960.68 132.68 o -2 9 10 7532.18 6702.29 200.25 o -1 3 11 267.93 245.10 40.94 o -3 4 11 16367.55 14831.16 205.20 o -2 5 11 4029.40 3615.73 97.01 o -4 6 11 7359.05 7149.09 470.00 o -1 6 11 15257.16 14907.51 312.86 o -6 7 11 4890.36 4969.20 87.81 o -3 7 11 985.48 1084.21 69.43 o -5 8 11 688.68 1049.28 101.79 o -2 8 11 9321.33 9117.93 222.45 o -7 9 11 223.08 281.97 89.89 o -4 9 11 4194.77 3748.52 167.48 o 0 0 12 204827.88 220417.64 1649.35 o -1 2 12 608.49 694.84 33.59 o -3 3 12 53488.60 59884.35 577.20 o 0 3 12 69148.56 71793.44 888.98 o -2 4 12 3236.21 3247.32 164.73 o -4 5 12 347.33 405.39 46.53 o -1 5 12 96.09 547.23 94.85 o -6 6 12 33898.00 35937.49 418.81 o -3 6 12 27480.14 29147.97 383.27 o 0 6 12 41223.63 39179.87 608.03 o -5 7 12 424.93 673.80 50.21 o -2 7 12 19.23 374.82 76.40 o -7 8 12 50.19 130.87 46.43 o -4 8 12 31.37 256.34 135.24 o -1 8 12 681.05 545.60 86.94 o -6 9 12 6045.36 5695.86 194.47 o -3 9 12 4131.71 3848.99 164.95 o -2 3 13 1047.14 990.49 42.18 o -1 4 13 5310.70 5651.16 285.89 o -3 5 13 6469.68 5568.76 161.58 o -5 6 13 9429.87 9071.87 157.39 o -2 6 13 5424.41 5126.71 134.40 o -4 7 13 76.89 543.82 50.29 o -1 7 13 2284.30 2229.28 147.76 o -6 8 13 3600.31 3597.96 154.34 o -3 8 13 1259.01 1361.33 106.70 o -5 9 13 6390.00 6632.77 210.71 o 0 1 14 30782.49 30534.19 542.44 o -2 2 14 43001.11 41177.54 511.23 o -1 3 14 28062.54 26144.87 695.61 o -3 4 14 19254.08 19728.51 248.75 o 0 4 14 4773.02 5275.91 172.81 o -5 5 14 18791.04 18460.09 453.42 o -2 5 14 26026.32 25724.61 367.05 o -4 6 14 19990.85 19153.68 832.46 o -1 6 14 31632.03 29666.15 372.89 o -6 7 14 14581.82 13977.80 263.42 o -3 7 14 6389.84 6623.70 182.12 o 0 7 14 446.24 370.68 135.27 o -5 8 14 6985.91 6329.15 195.22 o -2 8 14 21748.98 20654.12 461.23 o -1 2 15 13128.43 13569.14 195.77 o -2 4 15 5642.43 5501.97 142.98 o -4 5 15 1171.82 1586.96 51.37 o -1 5 15 2980.08 3034.41 92.09 o -3 6 15 4721.02 5186.25 165.78 o -5 7 15 1126.55 1110.61 131.82 o -2 7 15 680.05 791.33 95.83 o -4 8 15 250.58 576.89 86.07 o -1 1 16 4279.31 3976.12 97.71 o 0 2 16 14753.98 13116.67 373.59 o -2 3 16 12059.72 11087.17 337.02 o -4 4 16 152.67 142.07 54.02 o -1 4 16 3929.46 3450.56 97.17 o -3 5 16 9085.68 8699.78 211.95 o 0 5 16 3151.84 2999.55 128.50 o -5 6 16 10967.70 10879.79 203.32 o -2 6 16 8161.92 7669.49 197.90 o -7 7 16 32.65 41.84 44.71 o -4 7 16 825.98 1079.81 242.50 o -1 7 16 4676.82 3873.10 476.52 o -3 8 16 2953.04 2905.05 150.41 o -1 3 17 7303.66 6532.76 198.62 o -3 4 17 880.14 913.95 48.96 o -2 5 17 3076.49 2820.05 88.99 o -4 6 17 1110.00 1044.54 102.53 o -1 6 17 7465.63 6601.00 212.70 o -6 7 17 645.60 561.70 66.12 o -3 7 17 691.31 912.04 90.81 o 0 0 18 142172.59 151158.55 1308.88 o -1 2 18 2691.39 2688.16 61.01 o -3 3 18 18072.21 20849.06 769.16 o 0 3 18 17674.75 19735.86 450.32 o -2 4 18 9836.24 9059.83 216.91 o -4 5 18 543.62 829.89 62.02 o -1 5 18 745.64 783.28 152.00 o -6 6 18 27853.02 28627.53 405.72 o -3 6 18 6541.22 7433.18 207.46 o 0 6 18 25080.23 26574.81 547.81 o -5 7 18 436.36 264.05 76.39 o -2 7 18 335.88 147.95 70.39 o -2 3 19 3628.23 3230.02 68.00 o -1 4 19 1756.69 1654.54 104.93 o -3 5 19 1905.03 1695.73 120.54 o -5 6 19 7028.72 6965.12 148.28 o -2 6 19 745.74 677.93 88.52 o -4 7 19 171.08 71.96 57.36 o 0 1 20 22989.77 23046.69 280.20 o -2 2 20 15688.35 16406.44 284.51 o -1 3 20 15185.24 16022.58 274.90 o -3 4 20 20627.83 21122.50 240.89 o 0 4 20 31931.00 31690.40 565.10 o -5 5 20 11222.71 11451.92 259.55 o -2 5 20 10683.51 10874.28 248.15 o -4 6 20 8666.58 8650.20 232.26 o -1 6 20 6086.76 6655.24 411.66 o -1 2 21 5812.33 6264.60 129.08 o -2 4 21 167.57 122.08 59.62 o -4 5 21 2940.29 2724.38 104.77 o -1 5 21 1719.28 1872.97 121.17 o -1 1 22 95.89 173.00 47.09 o 0 2 22 97.30 61.47 91.33 o -2 3 22 546.84 506.66 70.24 o -4 4 22 1908.44 1396.62 110.41 o -1 4 22 441.21 312.19 72.02 o -3 5 22 33.07 97.56 166.85 o -1 3 23 0.28 14.17 37.01 o -3 4 23 2213.21 1961.82 109.93 o 0 0 24 3775.13 3007.10 213.03 o -1 2 24 14555.47 16795.14 225.48 o