# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' voxf-7 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 305.10 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.8306 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 7.9772 _cell_length_b 10.0995 _cell_length_c 15.2101 _cell_angle_alpha 90.000 _cell_angle_beta 104.075 _cell_angle_gamma 90.000 _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 2 0 0 20524.52 22405.31 167.94 o 4 0 0 5354.82 5503.45 75.17 o 6 0 0 47471.46 50044.40 452.51 o 8 0 0 7084.54 7329.83 234.08 o 1 1 0 2590.05 2664.52 18.44 o 3 1 0 7567.47 6649.61 47.28 o 5 1 0 8393.92 8384.36 71.56 o 7 1 0 1571.94 1598.62 38.94 o 9 1 0 464.67 397.77 79.31 o 0 2 0 885.38 632.35 17.64 o 2 2 0 5963.29 5505.24 36.94 o 4 2 0 44803.88 44945.56 316.11 o 6 2 0 1046.52 1131.39 25.42 o 8 2 0 58.35 -16.73 26.59 o 1 3 0 93084.83 90210.32 826.94 o 3 3 0 4567.25 5023.03 52.99 o 5 3 0 6935.53 6680.88 93.83 o 7 3 0 15993.35 15939.64 315.07 o 0 4 0 3975.26 2836.62 76.06 o 2 4 0 204.69 222.86 15.06 o 4 4 0 6760.31 6761.16 67.67 o 6 4 0 11.19 -8.65 27.40 o 8 4 0 1757.16 1549.86 119.32 o 1 5 0 3940.51 4035.06 53.47 o 3 5 0 64533.72 66089.08 563.41 o 5 5 0 11327.20 11504.76 279.10 o 7 5 0 179.08 164.16 36.30 o 0 6 0 32257.65 32648.99 376.26 o 2 6 0 1040.60 1071.16 29.87 o 4 6 0 2639.21 2652.98 49.29 o 6 6 0 7945.74 7857.17 272.80 o 1 7 0 15002.95 15132.96 144.23 o 3 7 0 2001.28 1943.03 53.19 o 5 7 0 412.13 495.28 38.38 o 0 8 0 2585.14 2670.53 62.16 o 2 8 0 13618.23 14108.28 184.78 o 4 8 0 13445.41 13888.81 304.80 o 6 8 0 244.97 158.20 63.33 o 1 9 0 2011.71 2065.76 56.47 o 3 9 0 3306.76 3229.82 82.67 o 5 9 0 11.20 106.85 37.78 o 0 10 0 13140.51 13910.41 417.12 o 2 10 0 4407.63 4563.17 115.45 o 4 10 0 145.41 126.32 60.70 o 1 11 0 405.68 348.12 46.26 o 3 11 0 11663.46 11807.92 320.72 o 0 12 0 310.74 154.78 56.29 o -9 1 1 1647.99 1569.06 106.81 o -7 1 1 5370.27 5212.82 89.01 o -5 1 1 4468.94 4264.86 40.49 o -3 1 1 11574.92 11656.46 72.46 o -1 1 1 185.57 225.77 12.31 o 1 1 1 63.07 -0.57 12.34 o 3 1 1 7875.99 8373.36 69.23 o 5 1 1 4138.34 4236.34 60.98 o 7 1 1 197.34 182.61 14.03 o 9 1 1 313.78 230.45 68.25 o -8 2 1 861.03 934.42 53.71 o -6 2 1 2406.76 2330.14 46.33 o -4 2 1 3536.70 3459.30 48.72 o -2 2 1 6878.10 7151.52 58.65 o 0 2 1 266.46 304.64 20.91 o 2 2 1 867.66 874.55 14.29 o 4 2 1 393.09 407.37 12.12 o 6 2 1 3537.49 3518.25 45.83 o 8 2 1 158.84 114.10 22.54 o -9 3 1 1244.85 1315.35 125.08 o -7 3 1 2448.75 2316.00 96.79 o -5 3 1 17.98 27.75 10.68 o -3 3 1 8450.57 9184.00 83.04 o -1 3 1 9723.61 9733.46 93.42 o 1 3 1 31.91 82.94 13.99 o 3 3 1 1.32 27.31 8.64 o 5 3 1 231.67 244.97 12.69 o 7 3 1 193.17 147.22 30.67 o -8 4 1 3703.90 3738.60 161.03 o -6 4 1 6050.77 6195.31 192.72 o -4 4 1 8661.00 9111.85 84.01 o -2 4 1 974.94 973.53 22.69 o 0 4 1 293.27 238.66 19.22 o 2 4 1 2687.23 2798.76 42.58 o 4 4 1 666.19 711.96 18.29 o 6 4 1 1176.22 1066.70 121.78 o 8 4 1 43.53 31.67 21.21 o -7 5 1 8.96 61.55 28.01 o -5 5 1 198.67 277.30 27.28 o -3 5 1 2150.07 2289.68 51.59 o -1 5 1 7476.13 7688.67 100.47 o 1 5 1 449.65 466.94 20.91 o 3 5 1 62.03 55.19 13.91 o 5 5 1 34.07 38.32 6.86 o 7 5 1 292.36 213.82 45.92 o -6 6 1 187.65 146.46 47.65 o -4 6 1 2270.12 2229.06 57.86 o -2 6 1 6961.89 7131.38 87.55 o 0 6 1 6355.02 6623.94 72.44 o 2 6 1 1565.04 1486.08 35.27 o 4 6 1 103.87 94.25 14.06 o 6 6 1 9.11 42.41 34.70 o -7 7 1 1229.83 1079.95 96.35 o -5 7 1 5198.59 5137.13 152.84 o -3 7 1 1240.73 1190.61 35.38 o -1 7 1 212.16 256.53 17.09 o 1 7 1 404.25 388.04 23.25 o 3 7 1 921.76 804.67 31.50 o 5 7 1 2.90 -1.26 72.70 o 7 7 1 699.20 644.71 112.53 o -6 8 1 646.30 558.61 81.59 o -4 8 1 763.79 711.54 32.89 o -2 8 1 5344.33 5241.43 71.89 o 0 8 1 258.72 186.06 29.52 o 2 8 1 65.02 56.66 15.06 o 4 8 1 418.18 446.17 46.92 o 6 8 1 226.72 134.41 32.87 o -5 9 1 152.26 114.80 78.20 o -3 9 1 2157.58 2211.58 85.49 o -1 9 1 3642.81 3488.87 83.05 o 1 9 1 11.12 -2.61 27.08 o 3 9 1 2670.95 2593.87 152.14 o 5 9 1 97.76 58.06 79.99 o -4 10 1 859.13 926.72 103.47 o -2 10 1 116.08 113.89 25.93 o 0 10 1 538.33 554.56 62.25 o 2 10 1 2114.55 2173.99 82.09 o 4 10 1 47.34 100.58 45.64 o -3 11 1 9.80 -27.26 34.45 o -1 11 1 1348.47 1307.77 122.23 o 1 11 1 869.76 850.57 68.05 o 3 11 1 33.60 53.59 27.48 o 0 12 1 111.60 91.56 39.67 o -8 0 2 505.89 400.61 72.10 o -6 0 2 37237.58 37073.85 435.72 o -4 0 2 902.27 1016.80 25.11 o -2 0 2 22.26 79.97 53.88 o 0 0 2 91529.20 91786.02 1514.84 o 2 0 2 61556.12 59546.68 933.98 o 4 0 2 4209.44 4383.73 86.36 o 6 0 2 18630.80 18593.48 272.00 o 8 0 2 23308.56 24486.48 2866.03 o -9 1 2 464.54 390.47 67.65 o -7 1 2 5350.16 5341.11 57.98 o -5 1 2 419.27 416.11 11.73 o -3 1 2 11785.67 10451.22 70.84 o -1 1 2 2480.57 2630.42 27.96 o 1 1 2 23229.42 24328.62 164.13 o 3 1 2 20.62 10.86 9.44 o 5 1 2 6699.24 6549.06 89.70 o 7 1 2 4466.80 4475.12 65.64 o -8 2 2 253.17 259.24 44.44 o -6 2 2 1455.39 1528.60 37.29 o -4 2 2 18237.44 18289.48 196.53 o -2 2 2 87238.35 86562.27 576.29 o 0 2 2 2419.51 2556.41 63.80 o 2 2 2 7432.05 6961.12 59.87 o 4 2 2 33017.79 33439.46 250.17 o 6 2 2 1915.41 1811.77 36.88 o 8 2 2 4.56 9.39 28.39 o -9 3 2 1983.74 2120.03 119.53 o -7 3 2 4735.63 4901.22 115.79 o -5 3 2 6629.31 6592.03 75.70 o -3 3 2 22361.54 24133.19 226.99 o -1 3 2 4396.17 3908.89 56.98 o 1 3 2 53093.07 52104.31 642.13 o 3 3 2 586.05 446.26 19.36 o 5 3 2 1281.31 1296.28 29.04 o 7 3 2 12629.64 12791.81 268.18 o -8 4 2 631.49 587.83 100.17 o -6 4 2 3047.19 3079.26 59.84 o -4 4 2 2038.02 1996.36 46.76 o -2 4 2 3947.69 4018.83 50.43 o 0 4 2 23.82 31.63 14.45 o 2 4 2 15691.64 16037.02 170.20 o 4 4 2 8246.19 8366.42 76.80 o 6 4 2 1.95 -7.41 7.41 o 8 4 2 7165.78 7374.33 300.05 o -7 5 2 487.18 517.53 83.30 o -5 5 2 1881.87 1809.65 46.25 o -3 5 2 70806.74 73160.85 587.87 o -1 5 2 11917.73 11613.85 141.56 o 1 5 2 1309.16 1262.20 38.59 o 3 5 2 43312.95 43565.17 404.50 o 5 5 2 21756.28 22276.04 357.26 o 7 5 2 601.41 704.87 69.24 o -6 6 2 4945.22 4893.77 197.53 o -4 6 2 2.27 1.48 19.42 o -2 6 2 5104.05 5231.21 66.13 o 0 6 2 17260.74 17885.29 199.26 o 2 6 2 5222.11 5107.17 65.98 o 4 6 2 682.78 689.81 33.11 o 6 6 2 1049.31 1059.24 88.43 o -7 7 2 6130.08 6514.12 216.22 o -5 7 2 6285.90 6267.69 181.07 o -3 7 2 443.55 456.21 17.97 o -1 7 2 3554.95 3369.74 62.46 o 1 7 2 31854.06 33007.73 394.46 o 3 7 2 2207.59 2307.32 55.96 o 5 7 2 12.23 14.75 30.15 o 7 7 2 10276.64 10124.81 410.78 o -6 8 2 6741.41 6847.06 226.52 o -4 8 2 7778.68 7791.13 181.54 o -2 8 2 9187.92 9360.72 115.19 o 0 8 2 3389.31 3282.77 71.88 o 2 8 2 2728.75 2704.30 131.20 o 4 8 2 16043.92 16136.89 312.05 o 6 8 2 777.74 538.34 100.19 o -5 9 2 213.80 141.41 71.91 o -3 9 2 1130.81 1312.50 85.73 o -1 9 2 140.81 118.01 14.49 o 1 9 2 3268.25 3401.23 101.56 o 3 9 2 22.69 63.84 19.28 o 5 9 2 5156.60 4720.25 190.37 o -4 10 2 1588.26 1841.01 147.94 o -2 10 2 449.02 361.24 50.84 o 0 10 2 15498.30 16332.90 333.98 o 2 10 2 8596.08 8502.74 156.63 o 4 10 2 131.23 77.62 57.44 o -3 11 2 9150.77 9377.11 264.04 o -1 11 2 80.31 92.35 31.10 o 1 11 2 1030.10 1079.36 92.73 o 3 11 2 8344.74 8347.73 366.41 o 0 12 2 2347.82 2252.45 112.86 o -9 1 3 2723.93 2702.22 276.48 o -7 1 3 4917.61 4695.48 69.14 o -5 1 3 11106.80 11352.57 87.51 o -3 1 3 12503.50 12459.31 87.74 o -1 1 3 15178.06 15891.55 122.95 o 1 1 3 16383.77 16388.82 126.25 o 3 1 3 3010.01 2884.34 75.16 o 5 1 3 1271.80 1218.94 31.58 o 7 1 3 136.23 146.74 26.63 o -8 2 3 2168.23 2176.94 53.95 o -6 2 3 3526.18 3523.19 53.71 o -4 2 3 570.04 525.32 21.86 o -2 2 3 8390.26 7961.23 64.96 o 0 2 3 4849.67 4737.80 71.56 o 2 2 3 7797.72 8418.36 71.06 o 4 2 3 974.04 945.32 21.35 o 6 2 3 230.04 191.46 28.97 o 8 2 3 381.98 229.23 28.53 o -9 3 3 2872.45 2952.23 136.06 o -7 3 3 926.72 862.35 73.93 o -5 3 3 229.02 225.49 24.23 o -3 3 3 1.69 7.57 7.41 o -1 3 3 2125.73 2283.88 53.16 o 1 3 3 2225.30 1990.31 48.79 o 3 3 3 1490.83 1436.94 24.88 o 5 3 3 2719.63 2768.82 40.63 o 7 3 3 522.42 527.20 66.85 o -8 4 3 2248.81 2193.55 84.11 o -6 4 3 7421.07 7519.00 106.61 o -4 4 3 8237.12 8248.12 83.40 o -2 4 3 15799.14 16282.53 171.74 o 0 4 3 1363.21 1314.84 27.44 o 2 4 3 1320.73 1238.44 29.45 o 4 4 3 721.12 735.50 29.10 o 6 4 3 39.81 49.19 7.95 o 8 4 3 0.68 -37.68 37.68 o -7 5 3 1140.32 1227.37 46.05 o -5 5 3 2215.30 2191.92 52.21 o -3 5 3 789.50 853.53 23.88 o -1 5 3 2453.82 2484.00 57.75 o 1 5 3 330.65 351.92 13.78 o 3 5 3 2664.29 2731.89 51.34 o 5 5 3 82.97 61.91 7.33 o 7 5 3 1921.07 1949.08 86.23 o -6 6 3 2517.58 2753.32 74.83 o -4 6 3 5.34 -0.15 16.16 o -2 6 3 5895.80 5843.92 77.99 o 0 6 3 8900.81 8896.60 100.30 o 2 6 3 270.60 274.31 17.09 o 4 6 3 1525.47 1519.11 44.99 o 6 6 3 2191.18 2041.50 115.18 o -7 7 3 1636.80 1901.94 134.57 o -5 7 3 2766.15 2738.53 71.83 o -3 7 3 4271.40 4291.48 62.06 o -1 7 3 1576.47 1603.65 47.17 o 1 7 3 26.33 41.31 11.10 o 3 7 3 681.74 713.76 36.91 o 5 7 3 0.10 17.47 27.39 o 7 7 3 386.61 152.73 58.16 o -6 8 3 1776.06 1551.14 117.22 o -4 8 3 7829.15 7999.61 156.48 o -2 8 3 609.75 608.40 37.10 o 0 8 3 355.39 365.38 30.25 o 2 8 3 995.89 961.02 47.42 o 4 8 3 29.98 -24.02 26.80 o 6 8 3 1359.72 1045.49 157.60 o -5 9 3 635.33 516.79 147.91 o -3 9 3 535.31 531.81 45.69 o -1 9 3 7871.54 8283.54 196.88 o 1 9 3 1948.19 1790.25 69.86 o 3 9 3 27.86 2.33 14.73 o 5 9 3 1678.29 1733.31 151.72 o -4 10 3 1930.12 1821.56 130.65 o -2 10 3 3.92 20.29 28.19 o 0 10 3 109.41 71.93 64.47 o 2 10 3 29.18 62.02 27.92 o 4 10 3 1086.09 1240.49 138.03 o -3 11 3 4571.45 4426.97 155.69 o -1 11 3 149.29 117.90 25.47 o 1 11 3 671.08 657.33 58.19 o 3 11 3 2396.35 2495.11 117.70 o -8 0 4 87.87 114.14 53.13 o -6 0 4 38793.40 40590.23 392.37 o -4 0 4 6120.58 6060.53 90.25 o -2 0 4 3068.17 3015.05 66.68 o 0 0 4 72730.37 72512.76 802.68 o 2 0 4 10564.96 9073.33 131.83 o 4 0 4 1352.46 1232.58 41.60 o 6 0 4 4496.32 4334.73 89.59 o 8 0 4 12997.22 13629.81 322.82 o -9 1 4 1193.62 1288.06 56.17 o -7 1 4 354.88 343.52 20.52 o -5 1 4 15702.88 15938.95 122.83 o -3 1 4 11.46 31.06 15.99 o -1 1 4 31031.10 31094.54 226.14 o 1 1 4 14534.16 14449.63 116.33 o 3 1 4 39.96 88.65 16.84 o 5 1 4 17078.09 17501.96 221.04 o 7 1 4 561.68 479.38 47.39 o -8 2 4 2266.39 2324.32 54.84 o -6 2 4 8397.09 8382.52 120.46 o -4 2 4 16.88 22.21 14.24 o -2 2 4 23335.37 22619.83 158.35 o 0 2 4 7137.93 7012.39 75.91 o 2 2 4 2109.76 2168.21 34.28 o 4 2 4 22365.85 23035.14 189.45 o 6 2 4 10803.68 11127.93 191.60 o 8 2 4 1589.75 1478.40 69.88 o -9 3 4 8916.45 9056.94 190.71 o -7 3 4 3583.29 3479.59 93.10 o -5 3 4 10759.49 10606.85 115.08 o -3 3 4 14018.04 15370.44 162.31 o -1 3 4 180.11 163.90 22.02 o 1 3 4 5689.43 4537.81 51.95 o 3 3 4 62.08 32.38 7.41 o 5 3 4 673.19 646.80 33.51 o 7 3 4 2983.56 3024.29 94.66 o -8 4 4 1329.50 1103.96 58.03 o -6 4 4 519.89 595.73 30.99 o -4 4 4 8120.71 8373.77 75.98 o -2 4 4 23610.22 24268.17 303.57 o 0 4 4 377.86 593.24 20.92 o 2 4 4 16342.89 16118.21 174.69 o 4 4 4 6241.49 6187.57 77.41 o 6 4 4 1208.44 1134.04 63.06 o 8 4 4 5030.49 5015.71 174.87 o -7 5 4 0.03 19.84 23.36 o -5 5 4 3270.27 3232.47 87.39 o -3 5 4 23407.97 23181.55 223.80 o -1 5 4 17759.48 17780.80 194.12 o 1 5 4 225.65 214.41 16.26 o 3 5 4 9096.97 8955.66 103.55 o 5 5 4 21507.71 21614.57 518.01 o 7 5 4 1877.51 1585.88 194.78 o -8 6 4 1943.85 1759.59 136.19 o -6 6 4 6724.37 6740.73 138.02 o -4 6 4 762.84 718.56 23.94 o -2 6 4 6935.27 6723.98 97.96 o 0 6 4 311.11 276.61 19.24 o 2 6 4 3315.18 3031.79 75.39 o 4 6 4 1549.07 1559.41 46.59 o 6 6 4 1253.55 938.50 91.70 o -7 7 4 969.54 993.99 107.65 o -5 7 4 9931.07 10289.17 199.81 o -3 7 4 1747.13 1578.15 41.16 o -1 7 4 37.57 48.41 18.50 o 1 7 4 30415.10 31419.75 513.62 o 3 7 4 13456.90 13216.27 200.86 o 5 7 4 425.11 233.42 50.60 o -6 8 4 4717.26 4797.51 206.79 o -4 8 4 60.43 47.94 15.52 o -2 8 4 11254.82 11733.70 187.51 o 0 8 4 1115.96 1154.96 64.71 o 2 8 4 471.42 474.26 36.72 o 4 8 4 5171.79 5463.93 128.21 o 6 8 4 3418.78 3737.73 218.35 o -5 9 4 1307.61 1091.53 107.49 o -3 9 4 2918.79 2718.20 75.55 o -1 9 4 3724.99 3799.71 169.10 o 1 9 4 2814.97 2715.78 84.70 o 3 9 4 51.62 22.08 35.35 o 5 9 4 4058.80 3853.70 221.34 o -4 10 4 2763.73 2807.76 165.63 o -2 10 4 20.58 40.09 16.46 o 0 10 4 7292.00 7616.39 156.23 o 2 10 4 21710.08 22410.44 395.97 o 4 10 4 778.45 697.34 122.94 o -3 11 4 5622.61 5684.76 360.72 o -1 11 4 1188.73 1117.97 85.57 o 1 11 4 679.91 690.06 84.60 o -9 1 5 1351.35 1506.04 63.59 o -7 1 5 2655.41 2640.49 45.56 o -5 1 5 4825.25 4649.05 49.67 o -3 1 5 9909.59 9566.93 105.92 o -1 1 5 1967.13 1403.21 20.43 o 1 1 5 5152.06 4859.55 54.33 o 3 1 5 9926.79 10218.11 122.67 o 5 1 5 446.06 373.63 20.19 o 7 1 5 1587.65 1477.28 90.73 o -8 2 5 876.49 845.69 47.21 o -6 2 5 1051.42 982.37 34.33 o -4 2 5 3086.42 2908.69 36.16 o -2 2 5 1456.45 1645.98 29.90 o 0 2 5 1264.53 1677.49 25.59 o 2 2 5 2938.15 3008.33 54.97 o 4 2 5 1974.52 1976.70 48.48 o 6 2 5 19.51 5.72 12.54 o 8 2 5 1084.83 981.77 113.27 o -9 3 5 1172.76 1160.41 66.48 o -7 3 5 6555.20 6676.26 133.74 o -5 3 5 3185.75 3245.95 59.00 o -3 3 5 474.55 379.78 15.51 o -1 3 5 10873.54 10454.40 107.75 o 1 3 5 52.09 91.78 12.13 o 3 3 5 334.51 327.54 16.43 o 5 3 5 764.75 759.01 26.65 o 7 3 5 438.45 365.36 44.74 o -8 4 5 1517.76 1659.40 59.00 o -6 4 5 1038.87 1027.16 42.40 o -4 4 5 10926.91 11346.62 112.14 o -2 4 5 5653.75 5305.59 75.21 o 0 4 5 5032.33 4705.94 79.12 o 2 4 5 9735.09 9916.68 109.56 o 4 4 5 2165.83 2108.24 43.41 o 6 4 5 20.04 15.29 8.39 o -7 5 5 68.32 31.28 32.97 o -5 5 5 20.37 35.86 21.06 o -3 5 5 154.88 135.82 15.08 o -1 5 5 5197.13 5511.60 81.94 o 1 5 5 290.55 308.45 21.86 o 3 5 5 848.98 747.33 23.81 o 5 5 5 451.88 418.60 27.57 o 7 5 5 1909.82 2091.00 99.85 o -8 6 5 7321.60 7437.36 336.09 o -6 6 5 9641.46 9743.57 332.73 o -4 6 5 4065.21 4129.87 61.46 o -2 6 5 3539.53 3470.04 64.47 o 0 6 5 13438.52 13749.32 148.49 o 2 6 5 33.81 58.75 15.08 o 4 6 5 1435.38 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