# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_FG1092 _shelx_title ' jen43 in R3c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1250.69 _exptl_crystal_F_000 3720.00 _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 -3 3 0 286233.69 282711.19 53561.22 o 0 3 0 288089.84 264444.66 4357.98 o -2 4 0 17219.05 20700.57 3143.91 o -4 5 0 1558314.75 1519645.13 254577.86 o -1 5 0 1564231.13 1435207.00 93186.40 o -6 6 0 322776.81 318561.25 49867.61 o -3 6 0 25803.17 26819.51 3373.28 o 0 6 0 307934.59 302456.38 6422.28 o -5 7 0 119471.63 116165.88 17297.46 o -2 7 0 151832.78 162593.13 3772.69 o -7 8 0 247777.39 245329.45 35686.39 o -4 8 0 598461.31 571288.13 49452.38 o -1 8 0 230445.16 224775.25 4295.44 o -9 9 0 996886.19 962346.50 123510.34 o -6 9 0 453581.94 463222.75 37394.78 o -3 9 0 459305.75 459530.56 17111.60 o 0 9 0 999367.25 982649.00 13888.58 o -8 10 0 335542.34 352615.50 36240.04 o -5 10 0 458269.72 467707.84 22659.93 o -2 10 0 346277.09 358896.75 6004.89 o -10 11 0 302118.88 293087.47 25206.67 o -7 11 0 147444.05 145986.98 5291.27 o -4 11 0 110871.23 106857.76 3377.24 o -1 11 0 299561.56 290947.84 5904.29 o -12 12 0 91457.68 87137.92 5821.18 o -9 12 0 114173.61 110256.85 12579.61 o -6 12 0 34472.37 38269.75 2835.45 o -3 12 0 135286.89 140111.86 3149.62 o 0 12 0 76416.50 77257.23 2396.49 o -11 13 0 97585.18 91641.95 8106.95 o -8 13 0 215923.31 220289.73 4255.38 o -5 13 0 199976.27 201016.08 7403.03 o -2 13 0 99266.82 105463.23 2367.95 o -13 14 0 113486.22 109342.87 4733.67 o -10 14 0 252177.58 252653.20 19599.04 o -7 14 0 211182.69 220386.88 6556.74 o -4 14 0 251036.28 254745.50 5624.81 o -1 14 0 129316.45 137516.09 3081.07 o -15 15 0 127244.13 135558.19 2955.40 o -12 15 0 59132.38 61177.04 1393.48 o -9 15 0 140944.64 138617.86 5947.73 o -6 15 0 149439.84 154632.64 4267.03 o -3 15 0 53717.53 58328.88 1283.07 o 0 15 0 123582.09 133808.13 3733.15 o -14 16 0 72484.58 70993.73 3863.65 o -11 16 0 77427.63 78728.54 1623.32 o -8 16 0 35157.34 36381.80 1214.06 o -5 16 0 59913.71 61380.27 1426.55 o -2 16 0 76772.52 85021.16 5405.95 o -16 17 0 46680.66 48249.88 1842.85 o -13 17 0 22977.63 22514.48 798.14 o -10 17 0 87569.02 87404.73 1981.40 o -7 17 0 96953.88 101895.92 2582.36 o -4 17 0 23312.80 24302.33 1285.25 o -1 17 0 41240.52 44672.96 1297.11 o -18 18 0 42700.33 42431.88 3207.19 o -15 18 0 75600.54 77304.47 1721.09 o -12 18 0 92341.96 95912.53 2902.68 o -9 18 0 145279.84 143789.08 3222.24 o -6 18 0 88881.71 92023.89 3226.96 o -3 18 0 80106.08 87957.43 1929.85 o 0 18 0 48418.05 52991.75 2040.58 o -17 19 0 64518.02 67355.03 1529.33 o -14 19 0 56804.31 55090.85 1364.81 o -11 19 0 117094.80 122346.11 2858.71 o -8 19 0 119288.42 117757.74 2742.24 o -5 19 0 58425.19 63653.67 1484.72 o -2 19 0 66380.13 72255.63 1672.48 o -19 20 0 47460.89 46834.36 1672.80 o -16 20 0 37686.59 35914.74 1522.53 o -13 20 0 41112.08 40735.65 1094.57 o -10 20 0 44386.50 42513.19 1146.84 o -7 20 0 44975.57 47733.32 1249.16 o -4 20 0 30169.29 30852.12 2376.72 o -1 20 0 47293.52 54993.50 1593.88 o -21 21 0 13937.17 14400.76 981.26 o -18 21 0 24105.93 24389.49 1050.87 o -15 21 0 15349.07 13716.26 776.55 o -12 21 0 22607.21 23814.01 904.17 o -9 21 0 18627.81 18821.84 889.35 o -6 21 0 14239.57 13487.84 898.54 o -3 21 0 24440.39 28891.22 1260.39 o 0 21 0 9952.18 9562.24 1526.48 o -20 22 0 21428.33 23240.42 1415.75 o -17 22 0 12492.30 14707.78 837.50 o -14 22 0 19229.47 20219.23 2289.72 o -11 22 0 40948.51 41238.71 1219.76 o -8 22 0 24051.43 27394.87 3551.24 o -5 22 0 8276.53 8200.83 911.02 o -2 22 0 23013.36 27886.01 1345.03 o -16 23 0 32687.41 30931.57 1141.23 o -13 23 0 24171.40 24089.41 1131.02 o -10 23 0 23947.53 23012.34 1079.28 o -7 23 0 34269.80 37907.04 1333.07 o -15 24 0 14548.69 14246.18 1455.30 o -12 24 0 26808.49 28008.96 1153.47 o -9 24 0 14979.72 14830.12 976.75 o -2 3 1 80984.37 100958.26 10175.21 o -1 4 1 108944.94 116799.62 6192.92 o -3 5 1 72859.71 69876.45 7996.22 o -5 6 1 49039.45 42107.68 9261.69 o -2 6 1 136137.00 151167.16 6121.74 o -4 7 1 220334.05 215037.97 26143.92 o -1 7 1 79848.59 80209.95 4116.75 o -6 8 1 127910.25 122304.47 18262.38 o -3 8 1 12945.89 13327.70 1364.34 o -8 9 1 98014.34 92951.07 12805.02 o -5 9 1 35218.35 34695.05 1803.30 o -2 9 1 10791.94 11241.37 410.36 o -7 10 1 53156.81 52264.47 4361.93 o -4 10 1 85364.67 83763.12 4421.25 o -1 10 1 57841.94 62001.77 1405.55 o -9 11 1 56799.71 57903.11 2491.40 o -6 11 1 15961.45 17237.19 605.06 o -3 11 1 54733.65 53000.52 1174.30 o -11 12 1 18391.91 19221.82 1324.79 o -8 12 1 4597.66 4076.51 366.23 o -5 12 1 6831.26 7465.11 676.24 o -2 12 1 28587.02 32298.60 2285.76 o -10 13 1 84317.35 81206.85 4045.56 o -7 13 1 82028.69 81858.45 3800.38 o -4 13 1 20962.17 19517.61 1340.61 o -1 13 1 27001.10 26268.25 788.03 o -12 14 1 6544.20 6587.89 609.01 o -9 14 1 21837.02 21870.62 649.46 o -6 14 1 23984.86 23600.58 941.20 o -3 14 1 15084.03 14237.45 652.85 o -14 15 1 26101.64 26443.36 3452.37 o -11 15 1 40612.80 39278.96 1012.30 o -8 15 1 37008.66 41457.57 1198.25 o -5 15 1 5330.87 5487.62 496.89 o -2 15 1 124319.54 129062.11 6204.78 o -13 16 1 5992.17 6937.46 858.15 o -10 16 1 593.36 985.06 409.68 o -7 16 1 4984.23 4698.97 549.69 o -4 16 1 8236.80 9315.69 1439.48 o -1 16 1 6105.32 6170.72 641.33 o -15 17 1 4921.80 4861.81 692.06 o -12 17 1 2715.51 3961.83 484.24 o -9 17 1 14014.19 12222.90 644.92 o -6 17 1 6460.11 6753.52 1020.29 o -3 17 1 15470.16 16903.96 824.94 o -17 18 1 3820.51 4621.38 1977.30 o -14 18 1 11426.12 11510.16 653.95 o -11 18 1 19227.26 19130.54 1902.17 o -8 18 1 29937.19 31314.15 1245.70 o -5 18 1 8393.12 8336.67 681.26 o -2 18 1 3118.38 3712.24 2843.36 o -16 19 1 1982.32 3865.18 1993.12 o -13 19 1 26809.08 27594.97 893.96 o -10 19 1 10383.05 10538.34 1158.70 o -7 19 1 1662.57 381.68 1443.43 o -4 19 1 6635.68 8473.61 719.27 o -1 19 1 15001.80 16495.33 936.76 o -18 20 1 15261.16 16314.52 866.09 o -15 20 1 2790.50 3433.52 551.30 o -12 20 1 273.94 -65.07 502.41 o -9 20 1 10351.78 10818.60 740.30 o -6 20 1 8485.09 7996.95 742.52 o -3 20 1 1875.04 3298.30 1526.48 o -20 21 1 780.88 -303.82 1423.66 o -17 21 1 2037.85 -498.48 1303.58 o -14 21 1 1154.85 570.04 636.17 o -11 21 1 754.13 1507.30 588.07 o -8 21 1 1154.07 1536.09 2167.13 o -5 21 1 3087.10 2126.04 1061.89 o -2 21 1 441.82 154.84 1496.31 o -19 22 1 4682.51 5155.62 3159.73 o -16 22 1 1722.04 2833.18 759.28 o -13 22 1 3217.53 2363.87 953.92 o -10 22 1 7422.63 7858.06 1724.21 o -7 22 1 14317.41 16005.14 1032.15 o -4 22 1 3700.60 3721.96 791.35 o -18 23 1 403.26 126.88 1328.31 o -15 23 1 4681.02 5386.08 1198.25 o -12 23 1 959.92 155.41 1004.47 o -9 23 1 192.26 -86.11 1265.08 o -6 23 1 526.64 -1430.47 1369.23 o -14 24 1 5247.63 6350.95 736.23 o -11 24 1 9906.91 11325.48 820.93 o 0 1 2 87455.64 95274.42 1842.85 o -2 2 2 241245.81 249627.53 3428.64 o -1 3 2 464983.78 470898.63 15098.69 o -3 4 2 43719.06 43212.57 3855.74 o 0 4 2 68209.52 74172.63 2001.03 o -5 5 2 246433.41 238603.94 22292.13 o -2 5 2 151559.45 157199.16 2397.31 o -4 6 2 221083.98 234931.81 3188.80 o -1 6 2 23137.19 21782.38 428.89 o -6 7 2 171394.84 179561.64 9447.56 o -3 7 2 418290.38 414871.28 23371.75 o 0 7 2 362675.03 351873.16 6430.19 o -8 8 2 109856.10 99520.67 17040.41 o -5 8 2 99245.52 95901.52 10760.49 o -2 8 2 217317.59 222727.75 3669.88 o -7 9 2 116824.01 110087.90 9000.69 o -4 9 2 73913.04 72411.34 1605.26 o -1 9 2 31547.72 32219.24 798.83 o -9 10 2 3320.67 3050.33 340.10 o -6 10 2 6918.77 6617.69 541.78 o -3 10 2 78704.06 74569.15 7130.16 o 0 10 2 2205.72 1937.76 427.10 o -11 11 2 269661.59 257913.44 30885.48 o -8 11 2 212309.56 202454.81 18657.84 o -5 11 2 89936.28 86560.91 1981.40 o -2 11 2 119435.60 121110.33 2751.59 o -10 12 2 110799.13 110191.05 2533.18 o -7 12 2 163962.36 157892.08 10709.08 o -4 12 2 168915.84 174491.11 3854.33 o -1 12 2 184613.45 182443.56 3966.15 o -12 13 2 28235.11 28359.41 765.83 o -9 13 2 7196.32 7565.53 1566.02 o -6 13 2 44391.80 44399.94 922.59 o -3 13 2 16582.04 17532.49 1479.02 o 0 13 2 59501.07 58828.75 1747.94 o -14 14 2 7004.03 7165.75 551.30 o -11 14 2 20327.02 19182.71 644.63 o -8 14 2 6716.15 6399.98 427.22 o -5 14 2 2022.55 2169.04 376.02 o -2 14 2 6075.69 6148.58 498.65 o -13 15 2 28124.28 26876.27 1285.25 o -10 15 2 8594.68 8721.14 515.02 o -7 15 2 36213.87 34344.09 1597.66 o -4 15 2 35429.32 36241.12 911.52 o -1 15 2 2961.83 3463.29 494.74 o -15 16 2 57021.38 57908.59 3412.83 o -12 16 2 85857.58 90748.19 1965.73 o -9 16 2 90874.30 88756.31 3598.69 o -6 16 2 35418.75 35848.95 2084.08 o -3 16 2 31098.49 32777.44 925.15 o 0 16 2 109878.94 116154.76 3812.24 o -17 17 2 53029.14 53752.34 2807.77 o -14 17 2 21987.52 21275.17 789.08 o -11 17 2 44255.49 44991.56 1084.42 o -8 17 2 74533.14 75070.10 1690.77 o -5 17 2 85358.71 86743.38 1923.49 o -2 17 2 14080.39 14906.02 1020.29 o -16 18 2 9728.39 10175.70 654.53 o -13 18 2 8258.95 7342.26 583.79 o -10 18 2 14177.96 14016.34 1158.70 o -7 18 2 13674.93 13309.68 775.10 o -4 18 2 8026.16 8189.61 674.53 o -1 18 2 31290.80 31603.52 1092.70 o -18 19 2 9052.15 9207.35 682.23 o -15 19 2 5324.50 4947.87 597.15 o -12 19 2 5859.62 6269.39 560.51 o -9 19 2 18683.29 17025.39 1467.16 o -6 19 2 6597.17 7440.58 862.10 o -3 19 2 2397.37 2253.50 1558.12 o 0 19 2 18535.25 15921.25 1431.57 o -20 20 2 30239.08 32538.30 1150.26 o -17 20 2 18359.12 17119.90 2546.77 o -14 20 2 18327.21 18944.34 795.99 o -11 20 2 31628.32 31721.15 974.30 o -8 20 2 31824.46 32536.31 2182.94 o -5 20 2 14419.36 14727.82 829.49 o -2 20 2 15992.50 18650.25 998.18 o -19 21 2 9608.73 10118.41 1486.93 o -16 21 2 30078.76 31323.82 1087.52 o -13 21 2 26719.06 24929.29 946.72 o -10 21 2 29829.76 28692.65 3242.78 o -7 21 2 18256.85 18085.15 900.76 o -4 21 2 27391.20 30471.26 1356.43 o -1 21 2 15612.90 17685.77 1070.98 o -18 22 2 14338.41 14325.67 1162.65 o -15 22 2 3301.06 4277.00 619.85 o -12 22 2 14183.46 13427.70 825.04 o -9 22 2 22469.11 23194.46 1305.02 o -6 22 2 6189.40 6902.30 773.52 o -3 22 2 9744.59 9216.40 965.79 o -17 23 2 1815.65 -721.16 1459.25 o -14 23 2 5018.72 4097.03 645.24 o -11 23 2 130.35 -508.96 647.42 o -8 23 2 1685.32 2005.61 781.51 o -5 23 2 6291.22 6160.07 868.12 o -13 24 2 2313.57 1724.42 622.34 o -10 24 2 7189.99 6369.29 799.76 o -1 2 3 192829.56 195614.59 2339.92 o -2 4 3 282022.44 261935.89 11638.41 o -4 5 3 70115.83 68239.16 5670.91 o -1 5 3 69723.38 69769.38 2064.31 o -3 6 3 134207.25 132954.19 4108.84 o -5 7 3 29660.94 27863.62 2752.41 o -2 7 3 60375.34 65660.91 2088.04 o -7 8 3 86196.92 83384.79 6928.48 o -4 8 3 20062.40 23178.01 715.78 o -1 8 3 99281.30 101391.19 3472.15 o -6 9 3 106312.72 100118.77 4520.12 o -3 9 3 124848.37 120588.03 2493.83 o -8 10 3 75717.34 66345.36 8723.87 o -5 10 3 24894.70 27932.11 1490.89 o -2 10 3 124713.53 127270.14 4535.94 o -10 11 3 13742.68 13140.66 1558.12 o -7 11 3 39071.31 35942.63 1779.57 o -4 11 3 63782.52 63991.73 1377.90 o -1 11 3 11056.34 10504.27 461.37 o -9 12 3 13592.74 13593.24 495.88 o -6 12 3 17095.53 16614.23 605.06 o -3 12 3 17894.85 18170.42 612.96 o -11 13 3 55423.79 54475.46 5235.90 o -8 13 3 18891.84 17934.74 846.29 o -5 13 3 43416.63 42535.60 2356.95 o -2 13 3 46910.00 47347.17 2843.36 o -13 14 3 49752.42 45052.73 3535.42 o -10 14 3 38500.66 37423.46 1028.20 o -7 14 3 9349.35 9929.96 976.79 o -4 14 3 21780.75 21431.73 648.55 o -1 14 3 25131.78 25583.14 781.48 o -12 15 3 4803.26 5382.00 522.01 o -9 15 3 40636.23 40100.52 910.28 o -6 15 3 41754.59 41664.88 966.84 o -3 15 3 1107.11 1772.31 1569.98 o -14 16 3 6391.88 6583.64 567.05 o -11 16 3 2840.96 2820.79 469.52 o -8 16 3 4526.45 4931.28 494.32 o -5 16 3 3378.74 2147.50 1348.52 o -2 16 3 2117.73 2289.09 508.96 o -16 17 3 2067.89 1440.19 542.28 o -13 17 3 2768.83 2238.54 2265.99 o -10 17 3 17787.12 18511.27 921.42 o -7 17 3 17729.46 16106.92 709.80 o -4 17 3 6618.47 7135.91 885.83 o -1 17 3 1964.30 3283.40 556.25 o -15 18 3 37295.40 39696.05 1498.80 o -12 18 3 11365.88 10568.96 642.32 o -9 18 3 1921.76 2655.37 838.38 o -6 18 3 11432.45 11281.71 897.70 o -3 18 3 19880.67 20794.78 836.68 o -17 19 3 7981.61 8250.08 1439.48 o -14 19 3 5632.16 6057.49 624.83 o -11 19 3 8904.54 10173.61 650.41 o -8 19 3 6894.35 7243.83 623.30 o -5 19 3 3797.42 4259.60 957.02 o -2 19 3 7774.29 7135.68 751.82 o -19 20 3 4479.72 3821.95 1368.29 o -16 20 3 2167.48 2067.02 1324.79 o -13 20 3 13452.90 13726.44 909.56 o -10 20 3 6835.62 7056.95 627.26 o -7 20 3 15598.85 15842.98 830.36 o -4 20 3 3368.74 3936.97 1771.66 o -1 20 3 3132.39 3844.22 711.83 o -18 21 3 808.61 2692.09 725.91 o -15 21 3 3205.81 2367.71 1241.75 o -12 21 3 240.35 1063.35 495.56 o -9 21 3 443.29 -779.15 1271.58 o -6 21 3 4057.88 3590.75 1700.48 o -3 21 3 461.71 -244.42 1327.54 o -17 22 3 141.79 -39.72 623.29 o -14 22 3 2738.35 1348.75 589.63 o -11 22 3 2836.38 838.92 1902.17 o -8 22 3 1759.20 2327.22 2507.22 o -5 22 3 601.38 -2075.37 1411.80 o -16 23 3 859.60 -800.92 1333.14 o -13 23 3 4065.20 4111.06 1075.65 o -10 23 3 3068.24 3678.73 719.74 o -7 23 3 136.99 -203.03 591.64 o -12 24 3 861.13 -997.45 1440.09 o -1 1 4 672250.06 663135.63 15284.57 o 0 2 4 349573.00 360462.59 4990.72 o -2 3 4 265290.34 286094.09 3211.05 o -4 4 4 585961.38 572492.31 14382.91 o -1 4 4 232757.88 228832.70 4180.01 o -3 5 4 208248.81 211793.38 3187.70 o 0 5 4 421295.19 405086.34 6406.47 o -5 6 4 132234.17 134723.59 2673.12 o -2 6 4 92550.00 89287.72 1909.15 o -7 7 4 69033.72 72614.72 4405.43 o -4 7 4 243820.36 247804.73 3843.87 o -1 7 4 228634.52 236199.53 3711.05 o -6 8 4 235418.50 243290.88 25408.36 o -3 8 4 65972.59 64768.61 1558.11 o 0 8 4 303329.31 291280.63 6635.83 o -8 9 4 215219.03 206498.94 22197.22 o -5 9 4 224573.63 222840.02 8648.74 o -2 9 4 155223.94 156681.78 3127.77 o -10 10 4 181420.13 175123.17 8269.09 o -7 10 4 163521.63 166299.34 8771.32 o -4 10 4 140874.38 136568.56 4456.85 o -1 10 4 140971.69 139226.69 3938.79 o -9 11 4 250202.66 240207.84 26345.60 o -6 11 4 17472.64 18299.18 511.16 o -3 11 4 120046.41 118011.22 5710.46 o 0 11 4 370589.94 376241.44 8621.05 o -11 12 4 52582.73 50846.61 8095.08 o -8 12 4 34157.74 34610.36 830.47 o -5 12 4 234132.25 229968.16 9222.15 o -2 12 4 47542.16 49801.53 1131.68 o -13 13 4 22200.96 20611.42 714.52 o -10 13 4 144989.61 132295.55 4508.25 o -7 13 4 32638.77 31584.11 1103.33 o -4 13 4 58514.28 58747.96 1283.43 o -1 13 4 91321.96 92582.15 2002.15 o -12 14 4 64316.28 64870.55 2329.26 o -9 14 4 98475.34 92658.17 4690.17 o -6 14 4 55223.62 53456.95 1411.80 o -3 14 4 32418.63 31939.10 818.48 o 0 14 4 46119.54 46276.82 1431.57 o -14 15 4 48210.06 50289.79 1906.12 o -11 15 4 7445.87 8393.41 739.51 o -8 15 4 88417.43 91896.63 2057.73 o -5 15 4 60411.99 59892.80 4057.43 o -2 15 4 5788.12 5543.86 497.65 o -16 16 4 5254.05 6314.79 566.06 o -13 16 4 30663.32 31533.04 2455.81 o -10 16 4 62523.68 63964.91 1494.33 o -7 16 4 3830.74 4512.58 466.74 o -4 16 4 115478.83 112513.33 2374.94 o -1 16 4 64532.59 64233.21 1443.84 o -15 17 4 42320.13 42787.07 2060.35 o -12 17 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