# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 60404CM in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1974.35 _exptl_crystal_F_000 4272.00 _reflns_d_resolution_high 0.8255 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 18.5801 _cell_length_b 16.8049 _cell_length_c 14.8635 _cell_angle_alpha 90.000 _cell_angle_beta 100.632 _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 354149.66 333145.59 18581.78 o 4 0 0 17733.17 15833.00 2262.87 o 6 0 0 16853.71 21131.95 3213.42 o 8 0 0 18862.07 19078.34 3561.01 o 10 0 0 166700.77 165824.42 12215.24 o 14 0 0 149096.08 150970.34 12584.11 o 16 0 0 41861.43 50027.88 8143.50 o 18 0 0 79521.96 92043.50 11608.74 o 20 0 0 5498.72 3131.84 3837.66 o 22 0 0 11130.70 10814.25 5533.04 o 3 1 0 695907.56 736408.25 22776.40 o 5 1 0 909842.00 946209.69 42788.83 o 7 1 0 230952.33 216687.56 14742.35 o 9 1 0 39737.73 36119.53 5015.20 o 11 1 0 68350.59 82930.39 10468.44 o 13 1 0 302195.81 332290.81 22291.76 o 15 1 0 4984.32 2946.08 2313.87 o 17 1 0 27337.44 30559.58 4704.25 o 19 1 0 6634.10 10395.21 3356.14 o 21 1 0 569.50 2412.99 2779.28 o 0 2 0 510975.09 518447.00 15245.54 o 2 2 0 145788.95 160169.30 12332.92 o 4 2 0 254126.72 270750.94 10873.54 o 6 2 0 78221.23 80095.38 4328.98 o 8 2 0 304603.44 290194.28 27966.66 o 10 2 0 362608.50 351038.84 15744.44 o 12 2 0 81889.48 82741.11 12956.53 o 14 2 0 3947.75 5502.03 3050.26 o 16 2 0 3890.17 5051.37 3993.72 o 18 2 0 55378.55 58494.86 6434.51 o 20 2 0 4768.33 9544.51 5740.53 o 22 2 0 5715.12 7932.40 3434.70 o 1 3 0 70682.85 75259.64 1793.11 o 3 3 0 11208.71 12222.34 758.84 o 5 3 0 734835.63 722833.94 32563.32 o 7 3 0 99251.45 94610.58 13107.27 o 9 3 0 6227.97 7416.08 1754.17 o 11 3 0 872.93 -726.46 1933.02 o 13 3 0 109577.74 114057.25 7195.25 o 15 3 0 54425.43 61994.73 22109.09 o 17 3 0 58978.93 70490.32 6812.39 o 19 3 0 61.35 -372.39 2181.64 o 21 3 0 172.50 -1590.69 3222.28 o 0 4 0 114932.26 114058.48 3766.44 o 2 4 0 24850.50 23359.45 1059.43 o 4 4 0 2605.11 3001.01 718.25 o 6 4 0 375739.25 383135.31 10732.25 o 8 4 0 315971.97 311810.13 13561.05 o 10 4 0 146737.97 130856.73 7724.97 o 12 4 0 304250.75 321987.31 21422.79 o 14 4 0 49169.33 41727.45 4798.80 o 16 4 0 155.73 744.72 1955.51 o 18 4 0 18774.94 18688.26 3873.64 o 20 4 0 1365.69 1525.63 2963.37 o 1 5 0 1794.35 1933.69 335.58 o 3 5 0 115041.91 117884.73 6369.55 o 5 5 0 1267276.00 1291245.63 34079.42 o 7 5 0 246347.28 252431.83 7512.05 o 9 5 0 38646.70 37953.01 2332.18 o 11 5 0 21884.23 19812.44 2795.18 o 13 5 0 48091.18 44708.76 8634.73 o 15 5 0 55419.52 62776.74 6019.44 o 17 5 0 16256.31 13685.61 3370.54 o 19 5 0 1567.94 2503.78 2464.11 o 21 5 0 2002.12 2486.71 2641.32 o 0 6 0 175658.09 166840.27 5464.02 o 2 6 0 889862.88 884517.56 20524.01 o 4 6 0 666080.31 690902.00 18593.21 o 6 6 0 232734.42 238691.47 10368.82 o 8 6 0 695897.94 721020.13 19796.56 o 10 6 0 72046.28 70511.10 3513.88 o 12 6 0 2302.62 2335.65 967.31 o 14 6 0 2802.11 5470.99 2226.17 o 16 6 0 13552.06 13271.74 3069.35 o 18 6 0 21063.00 20608.54 3965.92 o 20 6 0 11857.41 8416.39 3235.95 o 1 7 0 51676.17 53977.14 1748.30 o 3 7 0 819421.63 817943.50 19127.00 o 5 7 0 414128.50 411599.06 11553.54 o 7 7 0 147909.03 147866.52 5475.37 o 9 7 0 264.91 354.96 1233.26 o 11 7 0 53834.65 50349.20 6558.07 o 13 7 0 29285.36 28268.84 3791.04 o 15 7 0 40947.68 47533.38 5312.81 o 17 7 0 146.30 2779.97 2208.27 o 19 7 0 614.68 8618.16 3160.22 o 0 8 0 1038612.94 1055034.63 39614.22 o 2 8 0 534593.00 534161.00 12753.65 o 4 8 0 28202.52 29031.92 3058.84 o 6 8 0 20383.75 20971.23 1626.75 o 8 8 0 731.29 498.38 617.74 o 10 8 0 87016.81 79548.05 7171.67 o 12 8 0 12839.40 14632.89 2709.94 o 14 8 0 1139.95 1229.88 1628.59 o 16 8 0 56867.21 55046.87 5947.63 o 18 8 0 10037.97 10607.57 6224.67 o 20 8 0 12100.95 14583.19 3899.13 o 1 9 0 14494.48 16991.97 1285.30 o 3 9 0 196769.98 187627.36 5772.81 o 5 9 0 2318.67 3917.50 916.88 o 7 9 0 90104.70 83126.91 3308.66 o 9 9 0 44314.18 38666.73 3034.73 o 11 9 0 27510.46 21783.55 3115.88 o 13 9 0 15947.86 15305.28 2843.31 o 15 9 0 42457.20 44657.92 5994.12 o 17 9 0 1802.05 2132.81 2216.93 o 19 9 0 7580.02 7237.11 3035.59 o 0 10 0 5382.66 5178.55 1143.95 o 2 10 0 17896.75 22700.83 1592.12 o 4 10 0 37816.27 35307.83 2091.27 o 6 10 0 10274.15 8995.69 1431.99 o 8 10 0 64886.09 64478.99 3886.61 o 10 10 0 188523.64 182260.25 9315.67 o 12 10 0 17846.39 12423.07 2457.98 o 14 10 0 8701.47 7947.24 2445.09 o 16 10 0 820.25 991.89 1799.85 o 18 10 0 1470.52 2749.97 2542.96 o 1 11 0 12420.90 10004.17 1140.81 o 3 11 0 272102.13 244942.92 7452.46 o 5 11 0 339.22 91.76 789.99 o 7 11 0 12360.79 10050.08 1653.90 o 9 11 0 28943.55 24602.17 3327.91 o 11 11 0 9274.44 13251.91 2523.87 o 13 11 0 27017.52 29173.74 3809.90 o 15 11 0 30908.99 30487.71 4181.70 o 17 11 0 44.95 1789.00 2222.97 o 0 12 0 135501.61 123538.84 6171.84 o 2 12 0 110986.68 112404.63 4077.86 o 4 12 0 95341.47 97620.66 5726.18 o 6 12 0 45202.98 41983.57 3132.92 o 8 12 0 61377.68 58462.52 3923.71 o 10 12 0 79215.27 76045.48 6900.34 o 12 12 0 18460.19 20085.41 3168.39 o 14 12 0 3932.12 1964.49 2702.68 o 16 12 0 14353.16 13968.46 3015.60 o 1 13 0 11367.27 14830.08 1484.33 o 3 13 0 127182.91 124003.34 5357.09 o 5 13 0 186662.17 181719.91 7338.26 o 7 13 0 45580.68 47499.77 3540.65 o 9 13 0 9846.08 10221.84 1887.33 o 11 13 0 23405.78 24080.38 3312.05 o 13 13 0 369.77 1476.10 2285.92 o 15 13 0 9596.97 12189.08 5683.78 o 17 13 0 2990.79 3395.88 2232.90 o 0 14 0 10189.96 10939.93 2574.99 o 2 14 0 177414.91 177741.23 8184.26 o 4 14 0 128000.14 124681.83 6508.33 o 6 14 0 6524.31 9428.24 1744.73 o 8 14 0 66397.21 80186.52 5362.05 o 10 14 0 194.04 95.76 1996.86 o 12 14 0 11719.22 17516.10 2993.83 o 14 14 0 49.01 2401.89 1827.84 o 16 14 0 5090.90 3367.13 2101.86 o 1 15 0 5519.75 7636.94 1934.02 o 3 15 0 4337.39 6080.90 1390.78 o 5 15 0 25755.13 27844.89 3324.47 o 7 15 0 5828.61 7554.93 1615.86 o 9 15 0 680.61 2658.39 1284.94 o 11 15 0 724.31 1340.93 1582.05 o 13 15 0 36.04 1494.39 1780.59 o 0 16 0 3569.32 2238.04 2014.59 o 2 16 0 4442.93 3120.58 1458.19 o 4 16 0 3641.16 2829.38 1350.73 o 6 16 0 1082.62 1396.80 1190.77 o 8 16 0 899.06 1106.09 1300.68 o 10 16 0 675.52 1067.59 2351.54 o 12 16 0 1624.87 5638.13 2029.04 o 1 17 0 961.10 1521.36 1393.29 o 3 17 0 1271.95 1698.39 1441.20 o 5 17 0 1729.90 3220.55 1564.97 o 7 17 0 8122.63 9260.94 1907.62 o 9 17 0 72.79 834.92 1963.16 o 11 17 0 3843.68 6166.54 2038.54 o 0 18 0 7325.98 6565.16 2762.97 o 2 18 0 257.22 1253.40 1511.41 o 4 18 0 1780.15 3570.91 1790.84 o 6 18 0 8396.61 7620.23 3034.30 o 8 18 0 15784.56 13821.66 4227.81 o 10 18 0 13480.76 15740.18 3080.88 o 1 19 0 36799.59 40945.00 4427.79 o 3 19 0 33605.58 35545.54 4265.05 o 5 19 0 534.29 2224.95 1732.85 o 7 19 0 104.00 -1401.38 1401.38 o 0 20 0 62037.31 65804.13 8022.90 o 2 20 0 1038.98 4757.03 1958.04 o 4 20 0 11049.74 8633.16 3539.73 o -21 1 1 7.20 -1312.32 2385.09 o -19 1 1 9561.76 16808.46 3910.31 o -17 1 1 2890.08 3896.43 2403.90 o -15 1 1 3692.41 4119.77 2286.78 o -13 1 1 10021.22 8012.51 2888.88 o -11 1 1 26184.30 29707.70 3544.21 o -9 1 1 523135.78 556449.69 23280.41 o -7 1 1 16105.06 12761.43 1676.16 o -5 1 1 994.29 2354.78 680.60 o -3 1 1 152690.92 162412.27 3637.03 o -1 1 1 146768.08 154795.38 3671.59 o 1 1 1 131260.78 141399.69 5830.74 o 3 1 1 16129.26 19354.97 2122.77 o 5 1 1 861725.94 884700.06 40100.35 o 7 1 1 382343.31 390952.69 16580.96 o 9 1 1 1862.16 5522.42 2775.39 o 11 1 1 3712.27 5582.11 1960.53 o 13 1 1 33552.84 36255.04 4365.73 o 15 1 1 12.56 -1756.28 1756.28 o 17 1 1 21.04 80.53 2149.30 o 19 1 1 886.27 5010.70 2787.24 o 21 1 1 3034.52 3169.28 3064.38 o -22 2 1 514.89 31.35 4155.10 o -20 2 1 2006.97 6650.41 3013.69 o -18 2 1 121.85 2857.16 2475.50 o -16 2 1 1434.65 404.25 2013.22 o -14 2 1 781.37 2928.56 1964.80 o -12 2 1 8073.74 9222.63 2583.86 o -10 2 1 159142.25 151134.95 8641.83 o -8 2 1 125505.82 137462.03 9539.16 o -6 2 1 44819.85 48567.17 2465.11 o -4 2 1 6490.99 9154.02 811.63 o -2 2 1 31749.31 33105.02 995.41 o 0 2 1 448190.03 473665.91 12286.55 o 2 2 1 95468.38 103936.06 3528.36 o 4 2 1 787309.88 800401.75 34287.11 o 6 2 1 52900.30 46750.62 4586.04 o 8 2 1 43243.66 50287.88 5469.20 o 10 2 1 54614.96 43609.93 4094.18 o 12 2 1 2047.27 -245.18 1525.76 o 14 2 1 34927.88 39867.86 10269.81 o 16 2 1 4012.40 5266.34 3004.16 o 18 2 1 240.08 -123.90 2656.57 o 20 2 1 284.71 3235.98 3034.57 o -21 3 1 649.53 3188.14 2758.41 o -19 3 1 253.38 199.96 3929.88 o -17 3 1 4.99 5.33 1910.11 o -15 3 1 49131.45 67460.52 6273.41 o -13 3 1 19130.65 17587.79 3064.45 o -11 3 1 8285.20 9477.55 2111.60 o -9 3 1 110778.51 104762.13 6157.03 o -7 3 1 33465.65 31204.42 3038.72 o -5 3 1 10163.75 10479.05 1936.57 o -3 3 1 43026.68 46730.36 1417.96 o -1 3 1 184924.05 197761.02 4770.52 o 1 3 1 46646.43 45835.22 1538.92 o 3 3 1 144150.56 153172.52 5180.65 o 5 3 1 181908.80 189978.67 6512.21 o 7 3 1 2897.69 6153.65 1360.08 o 9 3 1 61697.81 64612.96 4632.82 o 11 3 1 4587.09 5279.24 1898.75 o 13 3 1 22322.25 21438.54 3388.38 o 15 3 1 25539.21 29120.22 6323.98 o 17 3 1 7693.33 10673.32 3158.73 o 19 3 1 1984.13 1605.58 2747.48 o 21 3 1 222.41 -470.97 2643.82 o -20 4 1 8835.49 8698.43 3899.73 o -18 4 1 25.35 1381.48 2553.71 o -16 4 1 4093.69 5633.02 3665.64 o -14 4 1 4642.02 3513.48 2014.44 o -12 4 1 10787.47 13244.82 2518.36 o -10 4 1 887.96 1353.87 956.99 o -8 4 1 257158.33 245937.48 9842.73 o -6 4 1 705.38 1441.71 667.12 o -4 4 1 44261.36 44603.57 1523.48 o -2 4 1 425061.59 426570.94 10084.29 o 0 4 1 169069.69 167155.17 4139.11 o 2 4 1 24105.47 21675.17 1078.77 o 4 4 1 11411.62 11711.78 1027.89 o 6 4 1 48492.10 48690.43 2303.04 o 8 4 1 245.77 425.17 604.03 o 10 4 1 3394.42 3346.60 1485.71 o 12 4 1 77961.95 72004.23 6614.82 o 14 4 1 19993.30 24073.30 5391.16 o 16 4 1 4142.93 3777.51 2309.39 o 18 4 1 405.46 4083.98 3195.68 o 20 4 1 333.94 4969.76 3631.94 o -21 5 1 18490.62 22964.51 4426.76 o -19 5 1 4.30 -2185.43 2185.43 o -17 5 1 1950.96 2841.00 2252.17 o -15 5 1 3129.19 1404.19 2477.45 o -13 5 1 438.20 406.17 1385.00 o -11 5 1 3919.54 4466.65 1582.16 o -9 5 1 400.03 1252.81 836.91 o -7 5 1 914440.00 910435.81 34489.07 o -5 5 1 107422.34 101252.55 3256.98 o -3 5 1 281959.66 294902.78 7236.46 o -1 5 1 81450.78 85084.02 2372.17 o 1 5 1 100414.35 93823.14 2543.53 o 3 5 1 67819.19 66476.08 2938.02 o 5 5 1 358.58 1232.60 504.78 o 7 5 1 161332.78 146907.36 5468.10 o 9 5 1 33358.75 32340.45 2267.49 o 11 5 1 143017.09 143987.77 5975.42 o 13 5 1 26291.48 26044.90 2606.93 o 15 5 1 18965.11 23399.70 3755.31 o 17 5 1 3175.74 4078.45 2574.42 o 19 5 1 9625.09 17938.76 3922.36 o 21 5 1 324.47 596.04 2799.39 o -20 6 1 6972.58 6278.48 4467.22 o -18 6 1 184.41 -684.95 2127.93 o -16 6 1 12908.20 17022.25 4548.80 o -14 6 1 3474.10 6042.57 2312.32 o -12 6 1 26611.72 27597.97 3704.65 o -10 6 1 58560.13 60834.91 4467.18 o -8 6 1 64604.97 70579.18 2899.62 o -6 6 1 150764.77 156360.30 6822.61 o -4 6 1 239259.28 246055.16 6230.87 o -2 6 1 110851.43 116787.82 3183.31 o 0 6 1 202837.81 207520.63 5219.97 o 2 6 1 5897.69 7207.21 990.30 o 4 6 1 64638.28 69823.90 2544.03 o 6 6 1 5811.34 8358.06 2548.39 o 8 6 1 59259.18 55810.18 2904.40 o 10 6 1 70950.16 63854.39 5831.65 o 12 6 1 3964.31 3503.20 1139.43 o 14 6 1 1765.85 1003.44 1840.31 o 16 6 1 11849.03 8940.64 2947.41 o 18 6 1 1243.81 -1175.80 2145.33 o 20 6 1 1261.23 428.26 2583.08 o -19 7 1 824.32 2233.62 3608.89 o -17 7 1 9278.57 9548.73 2958.21 o -15 7 1 709.20 -1000.12 1541.15 o -13 7 1 54801.81 52175.43 9489.52 o -11 7 1 5701.81 6688.65 1510.23 o -9 7 1 16213.77 15874.44 1403.41 o -7 7 1 314.12 141.39 490.98 o -5 7 1 195780.52 187333.53 5651.32 o -3 7 1 699833.81 692397.63 16374.54 o -1 7 1 545148.38 551277.31 13111.29 o 1 7 1 16178.28 16448.53 1374.91 o 3 7 1 202381.70 195576.48 5105.43 o 5 7 1 42130.27 46400.89 2116.46 o 7 7 1 6649.29 7740.34 1121.50 o 9 7 1 223551.11 213020.28 7809.02 o 11 7 1 26685.48 24456.64 3851.73 o 13 7 1 16548.48 18935.73 4520.42 o 15 7 1 33492.72 23847.99 3845.63 o 17 7 1 306.38 -517.89 3312.73 o 19 7 1 1217.52 -303.37 2593.84 o -20 8 1 10060.99 9724.29 5580.92 o -18 8 1 59.36 1445.54 2128.37 o -16 8 1 6106.30 5990.58 2505.47 o -14 8 1 22455.56 21879.45 6042.01 o -12 8 1 1425.88 241.94 1842.57 o -10 8 1 4605.63 4934.43 1360.20 o -8 8 1 20015.04 18415.34 1976.41 o -6 8 1 17858.38 18224.87 1252.73 o -4 8 1 449248.31 449302.75 12471.95 o -2 8 1 300.79 751.31 435.57 o 0 8 1 159888.13 149793.27 4064.07 o 2 8 1 145247.48 140620.97 3827.84 o 4 8 1 10166.54 12057.39 963.50 o 6 8 1 16710.63 18912.54 1425.86 o 8 8 1 1581.19 1878.76 812.06 o 10 8 1 250545.73 215231.38 10550.86 o 12 8 1 13340.91 13714.12 2655.52 o 14 8 1 7635.70 7216.60 2421.20 o 16 8 1 3119.54 2763.59 2702.68 o 18 8 1 156.68 489.55 2206.64 o 20 8 1 1008.37 1545.58 3624.85 o -19 9 1 4580.62 10892.57 3225.52 o -17 9 1 2894.42 4822.00 2361.72 o -15 9 1 12345.20 12520.96 5453.23 o -13 9 1 29972.43 30771.95 5339.74 o -11 9 1 84638.77 86686.45 4880.56 o -9 9 1 86827.01 78767.20 4164.03 o -7 9 1 300.82 751.14 808.44 o -5 9 1 28466.85 29538.27 1646.05 o -3 9 1 10744.00 11282.30 1065.97 o -1 9 1 17720.64 19425.30 1211.37 o 1 9 1 6542.92 8678.98 815.72 o 3 9 1 53350.79 49624.15 1818.00 o 5 9 1 242386.63 242122.20 6272.32 o 7 9 1 168882.61 161357.97 6323.22 o 9 9 1 96128.89 86666.47 7059.94 o 11 9 1 274.56 243.29 1363.86 o 13 9 1 8104.74 11161.30 2521.56 o 15 9 1 1352.27 2797.21 2624.65 o 17 9 1 479.36 2055.17 3392.53 o 19 9 1 51.98 1839.17 3250.66 o -18 10 1 2985.40 1458.14 2351.91 o -16 10 1 11137.98 11095.63 5059.54 o -14 10 1 217.67 -669.11 1393.19 o -12 10 1 12023.26 10973.47 1968.97 o -10 10 1 15644.37 14825.29 2041.16 o -8 10 1 50132.19 48335.71 3294.26 o -6 10 1 16663.38 11823.76 1792.06 o -4 10 1 1407.41 1173.27 725.42 o -2 10 1 36666.88 33028.15 2209.02 o 0 10 1 28054.95 26734.04 1462.19 o 2 10 1 28299.66 33225.50 1598.52 o 4 10 1 371.62 714.25 597.51 o 6 10 1 4529.55 4092.24 906.90 o 8 10 1 216.21 78.56 1170.45 o 10 10 1 7607.83 8983.04 2736.37 o 12 10 1 1281.82 1728.69 1608.20 o 14 10 1 3368.49 2777.64 2395.88 o 16 10 1 1089.31 2478.71 2124.12 o 18 10 1 225.43 2354.84 2288.08 o -17 11 1 115.14 2473.53 2135.52 o -15 11 1 30842.24 40533.43 4814.63 o -13 11 1 35605.69 31898.82 5290.08 o -11 11 1 329.74 164.79 992.29 o -9 11 1 613.35 1131.25 1395.30 o -7 11 1 10026.68 10226.12 1620.43 o -5 11 1 117203.54 105835.51 5149.35 o -3 11 1 47308.89 48387.29 2374.67 o -1 11 1 15217.24 15070.26 1362.23 o 1 11 1 11054.81 11646.26 1060.07 o 3 11 1 11903.61 11924.30 1366.37 o 5 11 1 9782.47 11196.67 1301.41 o 7 11 1 7354.32 7477.94 1783.13 o 9 11 1 726.74 3748.99 2528.88 o 11 11 1 7784.47 6353.68 2213.21 o 13 11 1 115.20 518.50 1648.93 o 15 11 1 1512.27 1947.66 1975.82 o 17 11 1 11.23 -732.98 1834.67 o -18 12 1 9203.96 3659.03 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