# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' MJ207 in R-3' _shelx_refln_list_code 4 _shelx_F_calc_maximum 586.67 _exptl_crystal_F_000 1644.00 _reflns_d_resolution_high 0.6619 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' _cell_length_a 11.1205 _cell_length_b 11.1205 _cell_length_c 14.8430 _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 14241.23 13597.91 122.26 o 0 3 0 149732.44 161694.91 1316.44 o -2 4 0 12513.57 12032.10 146.26 o -4 5 0 41390.84 40618.05 324.43 o -1 5 0 758.77 782.24 89.89 o -3 6 0 3449.24 3790.83 143.38 o 0 6 0 8286.94 8380.06 171.60 o -5 7 0 474.83 389.30 99.11 o -2 7 0 68786.44 70310.77 501.58 o -7 8 0 150803.83 148069.27 936.10 o -4 8 0 218766.42 218264.42 940.48 o -1 8 0 978.06 916.43 127.82 o -6 9 0 1198.01 1514.93 178.82 o -3 9 0 1023.70 894.28 145.62 o 0 9 0 5583.32 5250.82 226.52 o -8 10 0 5683.72 5301.54 251.52 o -5 10 0 351.47 564.32 187.18 o -2 10 0 76985.44 76329.83 766.54 o -10 11 0 29319.10 28823.22 616.64 o -7 11 0 31815.34 30917.79 541.90 o -4 11 0 717.40 887.16 176.34 o -1 11 0 65.54 153.03 171.85 o -9 12 0 1017.26 1181.92 206.12 o -6 12 0 39682.66 38835.89 637.38 o -3 12 0 6684.49 6817.84 409.34 o 0 12 0 8533.12 8079.76 449.15 o -11 13 0 6142.51 5930.49 460.70 o -8 13 0 1092.22 1156.07 252.75 o -5 13 0 11.81 143.80 234.77 o -2 13 0 1583.97 1715.41 296.84 o -13 14 0 505.37 650.11 333.05 o -10 14 0 6841.30 6710.68 419.68 o -7 14 0 275.43 366.44 254.87 o -4 14 0 8502.94 8327.39 475.53 o -1 14 0 9413.83 10411.49 806.59 o -12 15 0 316.49 476.95 391.08 o -9 15 0 15497.86 15492.80 618.68 o -6 15 0 30999.68 31332.33 866.84 o -3 15 0 5294.62 5139.59 532.47 o -11 16 0 2723.80 2411.88 536.80 o -8 16 0 1735.36 1764.62 332.94 o -5 16 0 19.69 199.44 379.60 o -1 1 1 5441.56 6295.60 123.04 o -3 2 1 310628.63 311788.22 1309.30 o 0 2 1 6276.40 6387.87 101.73 o -5 3 1 839.90 781.55 73.87 o -2 3 1 749.88 939.62 85.52 o 1 3 1 16360.52 16361.75 195.05 o -7 4 1 27600.09 28239.32 291.69 o -4 4 1 112988.06 112858.17 596.92 o -1 4 1 60124.29 58337.27 458.56 o 2 4 1 76245.15 77962.46 656.52 o -9 5 1 40686.61 40463.22 536.73 o -6 5 1 145853.22 145995.48 732.26 o -3 5 1 22610.53 21646.95 233.57 o 0 5 1 691.44 827.78 100.78 o 3 5 1 11286.06 11312.96 255.55 o -11 6 1 8422.68 8146.98 310.90 o -8 6 1 38939.95 38848.57 421.36 o -5 6 1 33292.65 34864.89 305.81 o -2 6 1 9903.69 10306.34 187.52 o 1 6 1 16.45 21.74 98.38 o 4 6 1 8109.16 7845.97 289.92 o -13 7 1 8323.34 8078.27 345.51 o -10 7 1 12766.16 13161.20 324.86 o -7 7 1 1660.07 1714.44 137.98 o -4 7 1 342.03 281.21 97.83 o -1 7 1 15772.25 15414.51 258.56 o 2 7 1 11823.65 11440.81 315.39 o 5 7 1 318.80 247.92 195.17 o -15 8 1 97.29 335.21 271.51 o -12 8 1 5256.74 5315.99 282.17 o -9 8 1 5633.43 5494.28 206.19 o -6 8 1 2711.81 2641.44 168.93 o -3 8 1 12104.27 12074.27 231.77 o 0 8 1 4453.09 4299.85 197.31 o 3 8 1 42778.24 42682.34 640.16 o 6 8 1 5632.96 6449.98 419.41 o -14 9 1 375.74 319.65 267.68 o -11 9 1 10572.66 10906.02 329.13 o -8 9 1 5123.85 5189.72 221.50 o -5 9 1 115326.13 113733.91 916.41 o -2 9 1 72652.23 71512.12 643.90 o 1 9 1 1038.32 966.29 171.33 o 4 9 1 41.86 69.11 201.32 o 7 9 1 414.06 915.72 384.19 o -16 10 1 516.39 829.52 310.08 o -13 10 1 48468.92 48368.77 998.03 o -10 10 1 9165.56 8861.25 331.04 o -7 10 1 5826.19 6000.11 237.86 o -4 10 1 12111.79 11635.95 327.27 o -1 10 1 509.69 329.72 158.02 o 2 10 1 37090.82 36551.07 715.90 o 5 10 1 1911.61 2082.05 388.61 o -15 11 1 1277.55 1287.86 315.94 o -12 11 1 885.61 825.43 206.15 o -9 11 1 132.33 -8.37 151.26 o -6 11 1 6654.65 6454.64 317.61 o -3 11 1 682.46 588.52 179.07 o 0 11 1 12992.56 11959.52 490.52 o 3 11 1 27491.87 27814.49 1144.25 o -14 12 1 10708.52 10224.38 624.03 o -11 12 1 2131.96 2164.65 257.42 o -8 12 1 1771.73 1674.64 262.91 o -5 12 1 45014.64 45252.90 879.86 o -2 12 1 809.87 647.80 248.17 o 1 12 1 51.93 25.20 268.08 o 4 12 1 137.05 239.54 449.63 o -13 13 1 25469.87 26082.77 896.42 o -10 13 1 4069.36 4234.63 340.84 o -7 13 1 597.47 694.15 245.58 o -4 13 1 885.53 959.71 267.68 o -1 13 1 2379.12 2448.10 408.57 o 2 13 1 23.71 -4.36 418.83 o -15 14 1 176.35 -62.26 457.35 o -12 14 1 239.08 0.00 353.69 o -9 14 1 6002.24 5665.73 399.69 o -6 14 1 8735.81 8404.74 465.06 o -3 14 1 1006.91 1507.07 371.67 o 0 14 1 119.50 -421.65 421.65 o -14 15 1 0.48 -34.84 618.45 o -11 15 1 857.35 874.31 339.98 o -8 15 1 4558.30 4525.36 394.44 o -5 15 1 555.28 701.04 362.02 o -2 15 1 98.55 116.74 374.40 o -10 16 1 5687.38 5431.33 521.47 o -7 16 1 1059.25 1606.42 409.03 o -4 16 1 3969.42 4245.13 526.91 o 0 1 2 13812.44 14330.93 192.12 o -2 2 2 5009.51 6799.86 136.47 o 1 2 2 152689.86 155665.73 1915.28 o -4 3 2 455.92 589.03 67.22 o -1 3 2 21920.45 24598.16 205.01 o 2 3 2 258.86 197.47 87.11 o -6 4 2 67661.87 71641.27 509.72 o -3 4 2 10202.32 10466.75 192.60 o 0 4 2 38056.25 46342.91 396.99 o 3 4 2 94366.52 98519.82 712.68 o -8 5 2 4833.58 4817.24 179.84 o -5 5 2 67010.95 66324.76 469.95 o -2 5 2 271798.91 267272.38 1333.48 o 1 5 2 38476.95 38942.66 392.61 o 4 5 2 12956.12 12696.43 285.44 o -10 6 2 42675.60 41561.24 560.52 o -7 6 2 30868.15 30324.25 358.35 o -4 6 2 162378.27 161521.30 1154.77 o -1 6 2 30579.03 30679.85 322.64 o 2 6 2 25425.21 25567.16 403.46 o 5 6 2 3407.48 2908.84 275.76 o -12 7 2 5586.02 5871.01 297.87 o -9 7 2 5275.38 5005.65 222.02 o -6 7 2 9692.32 9881.52 242.44 o -3 7 2 15245.90 15525.16 257.06 o 0 7 2 16585.00 17010.77 300.56 o 3 7 2 48115.19 47857.52 635.75 o 6 7 2 19390.20 20058.45 514.10 o -14 8 2 2975.23 3154.45 343.64 o -11 8 2 4310.12 4294.62 231.37 o -8 8 2 867.58 846.72 140.86 o -5 8 2 71244.05 71293.70 629.50 o -2 8 2 2167.30 2289.96 140.34 o 1 8 2 7.33 -2.31 136.23 o 4 8 2 7324.91 7990.13 366.37 o 7 8 2 4673.88 4621.72 396.12 o -16 9 2 527.30 584.39 297.52 o -13 9 2 8080.32 8000.04 356.50 o -10 9 2 21979.81 21412.27 429.34 o -7 9 2 423.45 492.16 147.33 o -4 9 2 2212.57 2149.35 144.98 o -1 9 2 15964.43 16451.57 359.89 o 2 9 2 17877.55 17575.06 431.21 o 5 9 2 63.40 83.26 278.51 o -15 10 2 346.20 809.77 301.10 o -12 10 2 4923.48 5032.94 268.28 o -9 10 2 16979.82 17141.27 380.49 o -6 10 2 910.04 925.58 165.97 o -3 10 2 59.48 4.45 128.32 o 0 10 2 19451.20 19938.36 500.73 o 3 10 2 1663.83 1505.86 282.13 o 6 10 2 1348.42 1272.30 370.45 o -14 11 2 11230.73 11315.21 562.00 o -11 11 2 19.90 -57.98 175.48 o -8 11 2 1762.49 1654.59 200.69 o -5 11 2 1302.30 1247.78 244.11 o -2 11 2 2277.31 2154.13 265.98 o 1 11 2 2213.54 2014.75 299.79 o 4 11 2 12458.85 13501.50 866.82 o -16 12 2 7218.67 7489.53 584.17 o -13 12 2 776.50 603.68 262.95 o -10 12 2 6863.86 6546.26 345.71 o -7 12 2 3262.26 2925.40 292.40 o -4 12 2 10983.34 10366.01 468.06 o -1 12 2 52831.70 52331.20 1227.59 o 2 12 2 184.98 259.29 313.44 o -15 13 2 1658.05 1293.27 385.86 o -12 13 2 13946.29 13754.12 508.50 o -9 13 2 37005.27 37119.98 816.82 o -6 13 2 6503.85 6220.32 393.55 o -3 13 2 6910.23 6274.74 517.37 o 0 13 2 2919.72 2634.93 446.55 o -14 14 2 27.45 76.34 443.34 o -11 14 2 3542.24 3373.53 405.01 o -8 14 2 9521.93 9625.87 481.76 o -5 14 2 466.29 423.49 330.40 o -2 14 2 3103.29 3119.17 448.45 o -13 15 2 901.95 883.08 437.18 o -10 15 2 1565.55 1554.92 380.51 o -7 15 2 4736.65 5116.09 516.49 o -4 15 2 16473.33 16557.95 811.78 o -12 16 2 1390.03 1507.95 473.79 o -9 16 2 9821.54 9784.38 636.09 o -6 16 2 4591.71 5400.76 546.22 o 0 0 3 7321.34 6576.48 287.45 o 1 1 3 209.54 235.43 84.55 o -1 2 3 344178.06 357566.06 2064.68 o 2 2 3 145660.38 141729.67 877.84 o -3 3 3 5742.38 6017.23 148.41 o 0 3 3 2075.32 1910.79 93.02 o 3 3 3 19874.66 19709.38 277.87 o -5 4 3 31053.49 32117.72 360.69 o -2 4 3 126810.02 133614.36 1427.09 o 1 4 3 2733.25 2723.29 130.46 o 4 4 3 57948.55 56209.57 537.56 o -7 5 3 8005.42 7489.10 226.96 o -4 5 3 2112.33 2156.73 134.32 o -1 5 3 10122.10 10578.18 185.86 o 2 5 3 325.55 358.29 116.34 o 5 5 3 809.30 1014.16 178.83 o -9 6 3 6211.74 6042.58 235.65 o -6 6 3 13634.14 14061.68 252.82 o -3 6 3 11433.59 11902.46 208.16 o 0 6 3 278322.47 286842.09 1328.45 o 3 6 3 87134.71 85974.65 747.36 o 6 6 3 5578.19 5729.28 297.59 o -11 7 3 6870.00 6492.55 267.58 o -8 7 3 111390.73 108958.02 843.60 o -5 7 3 107671.44 108889.16 809.69 o -2 7 3 1507.54 1609.50 115.75 o 1 7 3 4399.85 4508.50 194.07 o 4 7 3 2131.70 1995.14 228.91 o 7 7 3 764.55 888.60 221.01 o -13 8 3 23153.69 23187.34 554.66 o -10 8 3 17380.81 17174.81 385.54 o -7 8 3 19622.41 20012.52 359.24 o -4 8 3 12987.44 12461.07 247.95 o -1 8 3 3092.52 2718.76 180.98 o 2 8 3 16299.57 16435.46 393.48 o 5 8 3 15910.84 15921.79 509.81 o 8 8 3 46881.90 49267.09 1325.12 o -15 9 3 3292.81 3186.18 365.50 o -12 9 3 2.16 172.43 167.65 o -9 9 3 36.33 -113.35 156.36 o -6 9 3 414.54 554.16 145.53 o -3 9 3 23558.41 23934.73 400.95 o 0 9 3 63479.68 63235.41 710.32 o 3 9 3 10948.46 10551.49 471.65 o 6 9 3 452.97 591.78 382.00 o -14 10 3 6639.33 6525.73 362.56 o -11 10 3 20099.26 19562.67 480.63 o -8 10 3 120798.71 118495.44 1019.31 o -5 10 3 19515.54 18948.16 449.51 o -2 10 3 217.40 315.89 165.56 o 1 10 3 4.62 179.56 193.79 o 4 10 3 15971.00 16678.75 635.60 o -16 11 3 14482.24 15189.80 835.28 o -13 11 3 3539.60 2903.63 285.13 o -10 11 3 1930.43 1839.25 238.52 o -7 11 3 2789.33 2813.84 271.80 o -4 11 3 7697.59 6919.50 452.22 o -1 11 3 195.36 235.61 243.83 o 2 11 3 405.23 587.40 327.58 o 5 11 3 4957.76 5369.10 525.60 o -15 12 3 1001.80 672.60 352.63 o -12 12 3 23503.23 23295.54 624.83 o -9 12 3 145.53 235.37 199.25 o -6 12 3 13784.85 13046.65 600.30 o -3 12 3 3048.81 3454.42 400.13 o 0 12 3 21660.07 22140.96 697.75 o 3 12 3 313.40 563.67 410.00 o -14 13 3 244.06 385.99 332.84 o -11 13 3 129.53 150.28 221.76 o -8 13 3 723.80 900.94 299.96 o -5 13 3 21.23 -116.98 264.85 o -2 13 3 3219.75 2496.07 406.22 o 1 13 3 11903.74 12039.29 1162.86 o -13 14 3 2.19 175.84 283.58 o -10 14 3 14739.45 14803.67 692.10 o -7 14 3 29151.19 28646.12 952.94 o -4 14 3 41654.53 42779.96 1192.90 o -1 14 3 117.34 417.44 376.09 o -12 15 3 13113.34 12956.06 699.17 o -9 15 3 41.43 -18.97 307.08 o -6 15 3 774.89 499.61 345.51 o -3 15 3 201.88 -313.07 336.90 o -11 16 3 355.20 608.33 356.92 o -8 16 3 1859.57 1757.13 432.64 o -5 16 3 47.48 136.14 366.84 o -1 1 4 110033.22 114241.09 872.60 o -3 2 4 3177.26 3321.81 121.13 o 0 2 4 28822.30 28565.17 728.09 o -5 3 4 12314.62 12075.64 214.09 o -2 3 4 7204.29 7057.73 198.99 o 1 3 4 193156.69 196854.39 883.68 o -7 4 4 117603.85 115769.20 740.14 o -4 4 4 2886.29 3657.43 145.78 o -1 4 4 40.67 75.60 99.06 o 2 4 4 27449.54 27932.40 347.42 o -9 5 4 4897.85 4622.65 234.16 o -6 5 4 59.40 199.74 115.56 o -3 5 4 3769.11 3469.68 156.90 o 0 5 4 111.67 275.42 85.07 o 3 5 4 978.92 1041.57 133.99 o -11 6 4 5750.28 5418.23 253.89 o -8 6 4 4890.03 4756.08 211.75 o -5 6 4 1301.96 1177.03 133.41 o -2 6 4 2.83 69.74 91.20 o 1 6 4 37559.10 38268.71 596.59 o 4 6 4 808.73 947.21 167.80 o -13 7 4 355.09 466.28 202.32 o -10 7 4 1611.02 1391.27 173.76 o -7 7 4 12921.33 12793.34 304.75 o -4 7 4 11.44 143.06 113.27 o -1 7 4 2634.43 2819.96 146.00 o 2 7 4 26223.92 25898.42 411.34 o 5 7 4 32174.21 32378.63 667.36 o -15 8 4 1655.38 1651.87 329.81 o -12 8 4 17441.75 17003.55 420.16 o -9 8 4 2689.08 2398.02 194.64 o -6 8 4 12337.14 12105.73 360.07 o -3 8 4 96995.69 98639.11 995.74 o 0 8 4 7833.93 7578.22 239.52 o 3 8 4 1169.73 1282.42 242.30 o 6 8 4 6470.17 6100.60 359.26 o -14 9 4 17526.66 18575.09 536.49 o -11 9 4 42256.73 42196.51 632.03 o -8 9 4 20221.79 19918.72 434.25 o -5 9 4 705.96 584.04 205.31 o -2 9 4 16.47 45.67 159.65 o 1 9 4 322.05 301.68 185.99 o 4 9 4 4716.72 4337.89 370.22 o 7 9 4 243.39 347.28 338.39 o -16 10 4 4.28 141.32 412.54 o -13 10 4 329.21 327.71 239.65 o -10 10 4 13191.88 12478.97 429.09 o -7 10 4 2452.48 2371.47 262.11 o -4 10 4 43916.93 43451.74 957.20 o -1 10 4 5873.25 5740.38 301.26 o 2 10 4 21561.79 21800.80 659.94 o 5 10 4 19469.89 22062.35 769.01 o -15 11 4 1336.99 1235.81 355.64 o -12 11 4 4806.23 4926.14 340.48 o -9 11 4 4025.55 3917.74 285.22 o -6 11 4 60548.82 61726.96 960.74 o -3 11 4 36902.02 37499.00 965.34 o 0 11 4 7.68 114.45 229.14 o 3 11 4 335.67 338.91 277.02 o -14 12 4 13981.11 15348.80 630.35 o -11 12 4 23562.62 23123.94 612.91 o -8 12 4 9813.52 9335.55 438.95 o -5 12 4 1399.25 1274.51 306.60 o -2 12 4 2781.94 3058.79 404.33 o 1 12 4 16.55 -31.52 294.93 o -13 13 4 251.58 589.58 249.22 o -10 13 4 845.84 1006.95 280.75 o -7 13 4 100.55 -132.86 274.08 o -4 13 4 50.24 97.77 302.75 o -1 13 4 6508.10 6311.28 531.85 o 2 13 4 9386.96 9900.93 877.30 o -12 14 4 6072.70 6056.67 438.72 o -9 14 4 8686.68 8644.63 567.98 o -6 14 4 1640.63 1524.67 377.73 o -3 14 4 424.19 664.29 357.16 o 0 14 4 6470.42 7089.98 767.26 o -11 15 4 124.10 -2.20 329.54 o -8 15 4 678.38 885.66 366.26 o -5 15 4 6203.77 7052.49 756.87 o -2 15 4 10237.32 10938.86 715.58 o -10 16 4 4181.95 3900.41 474.34 o -7 16 4 1968.48 1775.40 422.38 o 0 1 5 67521.28 67408.99 489.45 o -2 2 5 97477.08 96180.26 1037.25 o 1 2 5 433.59 631.02 96.45 o -4 3 5 13300.00 13143.15 216.39 o -1 3 5 31469.78 30391.83 708.47 o 2 3 5 38331.54 39851.40 548.75 o -6 4 5 526.69 534.15 106.34 o -3 4 5 118991.14 119161.83 712.03 o 0 4 5 41371.36 41553.98 365.11 o 3 4 5 867.96 1119.05 137.76 o -8 5 5 84148.75 83775.84 700.91 o -5 5 5 1434.19 1557.73 130.40 o -2 5 5 28783.77 28712.03 393.79 o 1 5 5 2066.87 2173.71 142.77 o 4 5 5 5949.85 6062.68 256.94 o -10 6 5 56792.80 56283.32 667.15 o -7 6 5 56.87 115.03 132.31 o -4 6 5 3613.35 3671.13 183.32 o -1 6 5 34647.86 35348.11 368.11 o 2 6 5 199.51 260.42 129.95 o 5 6 5 46236.70 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