# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_molyc255 _shelx_title ' molyc255.* (ex-hars1xc) in C2' _shelx_refln_list_code 4 _shelx_F_calc_maximum 741.14 _exptl_crystal_F_000 2630.83 _reflns_d_resolution_high 0.7095 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 16.2320 _cell_length_b 9.3730 _cell_length_c 14.0600 _cell_angle_alpha 90.000 _cell_angle_beta 97.360 _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 1 -13 0 3567.15 3340.34 1000.36 o 3 -13 0 22145.34 19487.29 1566.82 o 2 -12 0 12691.16 13837.49 1643.22 o 4 -12 0 859.77 658.42 446.97 o 6 -12 0 2749.04 5364.85 483.61 o 8 -12 0 9591.88 8242.40 1221.49 o 1 -11 0 11204.63 12313.79 910.87 o 3 -11 0 7245.38 6774.11 793.27 o 5 -11 0 67.46 854.54 456.16 o 7 -11 0 1747.20 2379.82 552.85 o 9 -11 0 5925.77 7504.67 839.27 o 11 -11 0 16117.52 15390.16 2400.40 o 0 -10 0 31844.06 32419.30 4285.05 o 2 -10 0 24287.60 26189.69 1763.44 o 4 -10 0 49179.66 49267.08 3295.89 o 6 -10 0 3617.25 3117.69 540.50 o 8 -10 0 10062.64 9710.25 685.44 o 10 -10 0 526.26 -266.54 817.49 o 12 -10 0 4410.94 7463.53 1671.69 o 14 -10 0 18324.73 21091.44 2336.52 o 1 -9 0 44791.02 45018.83 3943.64 o 3 -9 0 18444.11 18835.84 1478.40 o 5 -9 0 3717.66 3259.99 330.40 o 7 -9 0 30077.26 26900.24 1772.09 o 11 -9 0 7000.38 7075.03 635.20 o 13 -9 0 6298.69 8194.40 973.95 o 15 -9 0 13316.34 16482.32 1570.11 o 0 -8 0 172597.27 174483.92 16144.92 o 2 -8 0 9879.24 11706.70 938.23 o 4 -8 0 49454.63 49948.81 2753.37 o 6 -8 0 25735.85 23444.32 5994.90 o 8 -8 0 666.87 2205.66 450.85 o 10 -8 0 21171.77 24527.67 2236.64 o 12 -8 0 2461.79 2393.85 512.30 o 14 -8 0 8606.68 8572.70 960.56 o 16 -8 0 2443.55 2938.78 972.49 o 1 -7 0 6021.23 5536.97 647.50 o 3 -7 0 84666.98 83535.91 7505.22 o 5 -7 0 34507.15 41224.50 3891.51 o 7 -7 0 26989.53 35323.36 2655.09 o 9 -7 0 22693.66 21704.09 1326.08 o 11 -7 0 10424.49 11010.17 809.73 o 13 -7 0 44592.66 49720.48 3975.14 o 15 -7 0 17496.90 17954.67 2842.63 o 17 -7 0 6342.86 9565.66 916.64 o 19 -7 0 4032.96 4236.15 1174.02 o 0 -6 0 230103.52 204159.13 27635.71 o 2 -6 0 5860.64 11408.01 1374.37 o 4 -6 0 17234.25 17179.74 1472.61 o 6 -6 0 99131.87 105828.39 14662.37 o 8 -6 0 73239.47 74803.23 2789.60 o 10 -6 0 59598.14 60126.28 5082.45 o 12 -6 0 9695.77 9691.83 802.62 o 14 -6 0 11605.39 14339.18 1264.06 o 16 -6 0 6578.95 7016.95 1740.36 o 18 -6 0 8590.77 7464.47 1210.65 o 20 -6 0 242.22 776.32 649.32 o 1 -5 0 47468.38 47453.80 3085.58 o 3 -5 0 270838.47 288831.94 22755.64 o 5 -5 0 8127.49 7945.80 1584.71 o 7 -5 0 31136.73 32347.97 1988.72 o 9 -5 0 13174.16 17307.64 1749.06 o 13 -5 0 64139.91 63636.58 14535.66 o 15 -5 0 635.23 366.72 871.18 o 17 -5 0 17593.58 16930.79 2058.96 o 19 -5 0 3174.88 4509.55 1009.28 o 21 -5 0 3590.36 1590.92 735.51 o 0 -4 0 57428.41 47750.34 6646.21 o 2 -4 0 51031.32 44163.26 3011.01 o 4 -4 0 241549.06 233487.47 15722.74 o 6 -4 0 154311.80 182234.64 11583.46 o 8 -4 0 14171.54 16779.09 1925.52 o 10 -4 0 16927.07 17472.49 1752.46 o 12 -4 0 23226.88 16883.22 1757.51 o 14 -4 0 33320.85 41769.05 2623.61 o 16 -4 0 1912.72 2458.43 919.68 o 18 -4 0 1600.51 1934.04 737.12 o 20 -4 0 1195.13 84.08 883.76 o 1 -3 0 135393.53 189354.91 34408.73 o 3 -3 0 156654.36 157421.39 13186.74 o 5 -3 0 35956.78 35648.54 3873.54 o 7 -3 0 77014.20 88697.02 7495.38 o 9 -3 0 111019.27 102701.48 9183.62 o 11 -3 0 64285.04 48532.33 11107.95 o 13 -3 0 30735.75 37363.81 2814.61 o 15 -3 0 20766.70 2752.21 556.55 o 17 -3 0 46221.05 21035.52 3611.34 o 19 -3 0 2559.75 -21.47 728.28 o 21 -3 0 663.21 1715.51 753.11 o 2 -2 0 25074.48 22789.51 3656.11 o 4 -2 0 289994.53 378868.88 33362.23 o 6 -2 0 39167.39 44453.29 3015.87 o 8 -2 0 46227.89 49566.34 3412.81 o 1 -1 0 90524.89 33172.51 10346.76 o 3 -1 0 68314.70 70181.09 8672.50 o 5 -1 0 22439.81 29947.53 5064.82 o 11 -1 0 40213.75 32740.83 3688.45 o 15 -1 0 4085.31 5610.02 886.08 o 2 0 0 65934.95 22950.25 3273.07 o 4 0 0 5834.62 15155.09 2811.95 o 6 0 0 166639.55 148139.42 21927.69 o 8 0 0 2485.60 4194.48 725.03 o 10 0 0 209937.33 178382.48 10619.79 o 12 0 0 10279.44 8566.48 934.10 o 3 1 0 82906.25 94136.28 11506.81 o 5 1 0 22181.12 29232.91 4335.29 o 7 1 0 49425.41 47918.82 2747.97 o 9 1 0 139959.52 154248.69 12501.15 o 11 1 0 42036.07 41655.59 2187.14 o 13 1 0 97441.05 118126.77 10748.42 o 17 1 0 6032.06 7971.30 1169.20 o 21 1 0 4146.52 2587.97 698.00 o 0 2 0 62817.97 58021.88 8163.84 o 2 2 0 25085.67 24839.63 4549.92 o 4 2 0 277544.31 332448.94 36126.86 o 6 2 0 46123.48 41366.74 3952.20 o 8 2 0 48735.04 48050.78 3439.58 o 10 2 0 43646.96 54736.43 4932.80 o 12 2 0 20120.26 22698.25 1664.15 o 16 2 0 9662.31 10386.44 1298.98 o 1 3 0 141529.05 166845.80 20478.65 o 3 3 0 157756.33 170199.67 15055.35 o 9 3 0 146041.67 132834.89 13744.36 o 11 3 0 66868.53 65487.30 5826.30 o 13 3 0 29357.94 26117.37 4461.86 o 15 3 0 11717.81 10960.71 1132.82 o 17 3 0 45906.06 44301.57 3144.45 o 21 3 0 703.44 2327.31 545.60 o 0 4 0 51498.91 37035.81 3167.04 o 2 4 0 51720.65 41206.47 2097.91 o 6 4 0 155555.59 172453.09 24370.96 o 8 4 0 17355.49 16008.64 2211.74 o 10 4 0 18932.03 21532.98 1830.49 o 12 4 0 23067.57 18862.96 2490.62 o 14 4 0 31885.66 32410.73 3011.52 o 16 4 0 3018.26 2399.83 524.35 o 18 4 0 2003.98 1143.32 696.01 o 1 5 0 48958.02 45627.86 2389.44 o 5 5 0 8109.10 8228.29 1231.55 o 7 5 0 28990.41 25510.39 2161.74 o 9 5 0 13835.65 15944.80 2194.27 o 11 5 0 19881.67 16546.35 1492.30 o 15 5 0 1365.31 2898.33 644.07 o 19 5 0 1759.04 1660.32 590.42 o 0 6 0 330866.16 297568.38 29153.26 o 2 6 0 5500.15 9973.76 1736.61 o 4 6 0 20141.32 19345.62 2338.66 o 6 6 0 99897.42 97504.54 8205.06 o 16 6 0 6547.85 6576.46 1004.46 o 18 6 0 6401.87 6484.60 1043.77 o 20 6 0 483.68 1101.90 1295.10 o 1 7 0 5017.32 4530.56 667.94 o 3 7 0 75436.57 64407.08 4461.94 o 19 7 0 4891.54 5886.91 1614.47 o 18 8 0 2764.19 3981.32 1245.39 o -3 -13 1 14277.31 11956.61 1098.46 o -1 -13 1 3296.29 3451.38 719.13 o 1 -13 1 313.24 626.07 588.50 o 3 -13 1 4937.36 5682.89 1100.78 o -8 -12 1 6724.60 6878.50 1665.02 o -6 -12 1 13537.53 18654.32 1853.02 o -4 -12 1 9.32 630.44 564.95 o -2 -12 1 15428.78 15021.35 1166.54 o 0 -12 1 13291.30 15496.46 2168.46 o 2 -12 1 16666.51 19016.74 1546.55 o 4 -12 1 4140.36 3554.43 787.49 o 6 -12 1 23658.84 28991.24 2577.00 o 8 -12 1 19763.61 20222.66 1747.04 o -11 -11 1 8713.42 8178.82 1076.30 o -9 -11 1 10064.34 9022.60 1440.18 o -7 -11 1 5654.99 4013.18 558.56 o -5 -11 1 9601.49 10108.15 1712.46 o -3 -11 1 10480.40 9617.06 1182.43 o -1 -11 1 2323.94 3680.12 424.77 o 1 -11 1 15637.55 18309.06 1381.87 o 3 -11 1 11399.25 10126.45 852.14 o 5 -11 1 10486.59 13119.94 2164.14 o 7 -11 1 8880.93 10366.31 885.84 o 9 -11 1 6305.58 4988.12 1104.61 o 11 -11 1 11099.87 10335.09 1196.47 o -14 -10 1 3006.73 3639.05 615.56 o -12 -10 1 8896.57 8168.59 1094.28 o -10 -10 1 1773.81 2082.58 694.19 o -8 -10 1 4408.31 4588.95 507.53 o -6 -10 1 24215.94 20812.56 2327.07 o -4 -10 1 1793.52 6326.66 953.65 o -2 -10 1 14231.44 17445.78 1427.74 o 0 -10 1 9172.33 9955.96 860.00 o 2 -10 1 25017.75 23265.13 1513.44 o 4 -10 1 53247.61 64551.81 4367.10 o 6 -10 1 6745.54 6219.88 1040.34 o 8 -10 1 2669.29 2568.13 409.33 o 10 -10 1 7961.97 7687.05 900.43 o 12 -10 1 12027.58 8583.58 726.83 o 14 -10 1 6618.72 7153.04 1471.63 o -15 -9 1 3478.34 4878.27 429.84 o -13 -9 1 705.27 825.29 349.68 o -11 -9 1 6696.45 6327.27 573.88 o -9 -9 1 199595.42 227021.59 33203.09 o -7 -9 1 26463.25 31059.58 5185.17 o -5 -9 1 8756.21 9996.76 896.61 o -3 -9 1 24052.07 30968.33 2945.97 o -1 -9 1 5344.65 7070.40 970.41 o 1 -9 1 87973.75 85193.54 5077.99 o 3 -9 1 13962.28 13409.19 890.76 o 5 -9 1 16131.58 17866.52 1404.68 o 7 -9 1 11642.04 8581.16 705.20 o 9 -9 1 623.56 596.81 256.70 o 11 -9 1 3390.55 3138.60 894.81 o 13 -9 1 5942.93 6573.77 1512.75 o 15 -9 1 7796.16 13427.88 1535.47 o -18 -8 1 6478.40 5104.03 798.46 o -16 -8 1 1446.87 1733.31 432.83 o -14 -8 1 182.93 926.16 410.67 o -12 -8 1 7518.04 8514.80 676.19 o -10 -8 1 33001.15 33956.32 2674.56 o -8 -8 1 31356.33 29210.71 1944.37 o -6 -8 1 7583.15 8760.33 657.94 o -4 -8 1 13899.96 11830.19 1273.41 o -2 -8 1 10938.85 10388.89 547.92 o 0 -8 1 71374.09 76437.16 5586.33 o 2 -8 1 27591.42 26722.85 1839.12 o 4 -8 1 59115.61 64609.39 4479.40 o 6 -8 1 14826.45 13851.12 918.57 o 8 -8 1 13807.54 13841.17 927.55 o 10 -8 1 4235.27 6110.91 932.57 o 12 -8 1 20916.97 21985.54 1505.66 o 14 -8 1 20839.23 22748.59 2034.67 o 16 -8 1 174.02 -110.90 620.69 o -19 -7 1 162.63 -534.83 534.83 o -17 -7 1 8233.98 13414.94 1319.83 o -15 -7 1 3601.82 3790.06 594.17 o -13 -7 1 39259.64 41141.12 4609.22 o -11 -7 1 2053.91 3156.38 932.24 o -9 -7 1 10611.74 9642.71 669.18 o -7 -7 1 13567.93 15073.35 2048.24 o -5 -7 1 62328.78 64367.21 2941.36 o -3 -7 1 58022.03 62201.78 5017.28 o -1 -7 1 67068.71 67637.05 5676.11 o 1 -7 1 21750.02 24660.50 1810.41 o 3 -7 1 1759.68 3250.46 540.61 o 5 -7 1 153070.53 167033.64 13445.08 o 7 -7 1 1935.23 1773.80 442.13 o 9 -7 1 10238.00 10732.83 1216.83 o 11 -7 1 14753.66 15942.08 1522.76 o 13 -7 1 2048.61 6019.14 1107.57 o 15 -7 1 23947.90 24488.26 3997.84 o 17 -7 1 4291.13 6146.12 866.26 o -20 -6 1 2175.66 669.17 576.13 o -18 -6 1 13153.17 16533.77 2103.91 o -16 -6 1 12358.69 15786.57 1168.45 o -14 -6 1 19958.13 19842.05 1349.10 o -12 -6 1 17675.46 19118.85 1333.07 o -10 -6 1 29815.37 35114.59 4076.73 o -8 -6 1 33596.97 51982.49 4548.65 o -6 -6 1 20003.19 24715.64 2228.73 o -4 -6 1 13433.10 13195.83 1028.26 o -2 -6 1 50356.80 58695.10 4971.98 o 0 -6 1 170038.03 148213.95 13702.22 o 2 -6 1 42849.30 35387.37 2018.11 o 4 -6 1 27951.90 25805.20 2317.77 o 6 -6 1 2035.53 2607.81 400.85 o 8 -6 1 180846.56 186506.39 10665.35 o 10 -6 1 20484.90 24732.01 1107.02 o 12 -6 1 1553.73 3581.80 474.59 o 14 -6 1 8056.27 10898.55 1137.32 o 16 -6 1 2340.16 2753.78 683.52 o 18 -6 1 21003.74 21690.16 3333.36 o -21 -5 1 3904.53 4592.21 1420.97 o -19 -5 1 6022.35 4448.74 1349.84 o -17 -5 1 1248.60 1390.08 653.00 o -15 -5 1 12541.85 6730.57 1075.46 o -13 -5 1 54741.03 57858.57 4675.07 o -11 -5 1 11265.45 11944.69 733.43 o -9 -5 1 84496.45 102548.30 10013.96 o -7 -5 1 4904.18 5560.32 577.64 o -5 -5 1 215493.22 208519.11 26404.85 o -3 -5 1 271740.09 295915.59 22941.55 o -1 -5 1 57539.36 52876.91 5545.79 o 1 -5 1 83354.29 86428.46 6066.57 o 3 -5 1 59941.70 67402.73 5209.38 o 5 -5 1 57078.54 68799.51 9636.00 o 7 -5 1 14390.21 18841.66 1479.04 o 9 -5 1 29783.06 27820.33 1800.61 o 11 -5 1 7816.80 10065.68 1438.54 o 13 -5 1 10307.52 13299.57 1302.05 o 15 -5 1 1955.96 975.15 629.82 o 17 -5 1 22669.75 15608.13 1794.86 o 19 -5 1 9719.44 3034.23 1275.31 o -20 -4 1 476.74 1615.30 867.57 o -18 -4 1 6468.74 2082.30 535.35 o -16 -4 1 8203.27 4073.01 1275.28 o -14 -4 1 4699.23 4484.50 694.61 o -12 -4 1 125913.03 110838.28 13083.82 o -10 -4 1 3069.62 6094.75 1417.63 o -8 -4 1 16755.58 22570.85 1067.45 o -6 -4 1 312075.75 360059.72 26377.66 o -4 -4 1 18358.13 12469.60 1255.32 o -2 -4 1 53298.31 57002.39 6918.06 o 0 -4 1 41309.57 53411.14 5347.82 o 2 -4 1 6887.47 3914.62 338.92 o 4 -4 1 352167.63 375421.16 33417.97 o 6 -4 1 60340.03 62888.21 4504.64 o 8 -4 1 83973.94 90997.58 9463.43 o 10 -4 1 13113.44 16010.01 1288.82 o 12 -4 1 7875.78 8891.47 3212.15 o 14 -4 1 23404.56 19524.57 2624.23 o 16 -4 1 15126.15 7952.46 1418.35 o 18 -4 1 7646.74 8669.05 1577.66 o -21 -3 1 7599.71 710.87 684.01 o -19 -3 1 8738.55 5215.50 985.07 o -17 -3 1 11195.41 17767.22 3091.12 o -15 -3 1 18962.07 1441.20 545.61 o -13 -3 1 5237.82 5980.50 1067.18 o -11 -3 1 13820.62 13050.60 1062.24 o -9 -3 1 293962.22 294587.25 26134.93 o -7 -3 1 39432.13 41048.82 2735.19 o -5 -3 1 57028.59 62288.76 3877.55 o -3 -3 1 156310.66 173355.91 13936.80 o -1 -3 1 128889.28 105270.06 8907.58 o 1 -3 1 413035.56 435160.84 34492.48 o 3 -3 1 24898.76 30195.35 3729.90 o 5 -3 1 4096.15 2809.40 505.16 o 7 -3 1 50473.19 59118.52 3060.83 o 9 -3 1 103544.20 102688.73 13881.42 o 11 -3 1 24403.04 26749.75 3154.43 o 13 -3 1 26590.51 21608.90 1893.34 o 15 -3 1 28828.28 6182.59 1346.54 o 17 -3 1 26124.84 6627.98 1296.86 o 19 -3 1 4029.57 6407.34 1020.16 o 21 -3 1 3145.27 590.53 617.37 o -22 -2 1 9853.03 6650.38 1757.08 o -20 -2 1 7546.96 2694.96 1158.56 o -18 -2 1 19900.46 12424.04 1989.93 o -6 -2 1 43499.15 39941.99 2466.04 o -4 -2 1 20488.79 49261.27 9238.89 o -2 -2 1 30608.84 45670.86 3664.83 o 2 -2 1 203997.81 200321.42 20270.97 o 4 -2 1 345203.56 512534.78 37544.14 o 6 -2 1 110225.66 161696.63 11183.71 o 8 -2 1 140196.94 142256.20 20710.19 o 22 -2 1 2016.10 7781.14 1769.50 o -13 -1 1 70835.02 73589.61 4466.03 o -11 -1 1 5788.70 3242.17 1492.11 o -7 -1 1 48654.96 29982.27 2318.24 o -5 -1 1 269741.13 233854.78 60164.43 o -3 -1 1 79426.73 65700.55 7466.23 o -1 -1 1 18388.72 8102.95 2877.25 o 1 -1 1 165048.00 104488.69 16071.48 o 3 -1 1 69703.57 78120.01 8650.42 o 5 -1 1 462212.94 601230.25 53534.26 o 7 -1 1 11315.85 9181.12 1251.81 o 13 -1 1 12895.05 18250.93 1579.71 o -20 0 1 595.61 940.93 763.84 o -12 0 1 15601.64 18549.02 1734.09 o -10 0 1 127222.84 118824.39 17418.13 o -8 0 1 133610.95 130888.16 11894.25 o -6 0 1 136342.50 136388.31 20818.68 o -4 0 1 70628.90 41195.66 4865.36 o -2 0 1 145104.91 102415.38 10240.31 o 2 0 1 2179.06 1489.93 197.22 o 4 0 1 64142.34 75203.31 6362.40 o 8 0 1 164548.25 171750.56 20623.70 o 10 0 1 14904.25 14299.84 2557.20 o 12 0 1 31.87 358.35 146.03 o 14 0 1 28019.12 31751.24 1937.02 o 16 0 1 8225.69 9327.14 2196.10 o 18 0 1 37201.77 33255.74 3181.09 o 20 0 1 3709.53 4789.14 889.46 o -21 1 1 1095.77 1967.87 842.60 o -17 1 1 9538.66 7148.34 1030.15 o -15 1 1 1944.78 75399.26 32247.51 o -13 1 1 56790.67 55789.52 2518.19 o -11 1 1 5846.87 5159.25 519.92 o -9 1 1 305535.84 300834.53 11612.14 o -7 1 1 48523.98 39811.57 2250.59 o -5 1 1 260348.33 297625.41 25672.83 o -3 1 1 85974.83 84065.11 9929.16 o -1 1 1 18404.79 6971.68 692.60 o 1 1 1 165001.98 64689.84 6939.43 o 3 1 1 57158.60 61234.13 4352.17 o 5 1 1 454978.59 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