# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_new _shelx_title ' t11 in F -4 3 m' _shelx_refln_list_code 4 _shelx_F_calc_maximum 7103.05 _exptl_crystal_F_000 24396.00 _reflns_d_resolution_high 0.6720 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, -z' '-x, -y, z' '-x, y, -z' 'y, -x, -z' '-y, -x, z' '-y, x, -z' 'y, x, z' 'y, z, x' '-y, -z, x' 'y, -z, -x' '-y, z, -x' 'z, -y, -x' 'z, y, x' '-z, y, -x' '-z, -y, x' 'z, x, y' '-z, x, -y' '-z, -x, y' 'z, -x, -y' 'x, z, y' 'x, -z, -y' '-x, z, -y' '-x, -z, y' 'x, y+1/2, z+1/2' 'x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y, z+1/2, x+1/2' '-y, -z+1/2, x+1/2' 'y, -z+1/2, -x+1/2' '-y, z+1/2, -x+1/2' 'z, -y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-z, y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' 'z, x+1/2, y+1/2' '-z, x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' 'z, -x+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, -z+1/2, -y+1/2' '-x, z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' 'x+1/2, y, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'y+1/2, -x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, z, x+1/2' '-y+1/2, -z, x+1/2' 'y+1/2, -z, -x+1/2' '-y+1/2, z, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, y, x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, -y, x+1/2' 'z+1/2, x, y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, -x, y+1/2' 'z+1/2, -x, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, -z, -y+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, -z, y+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'y+1/2, -x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, x+1/2, -z' 'y+1/2, x+1/2, z' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, x' 'y+1/2, -z+1/2, -x' '-y+1/2, z+1/2, -x' 'z+1/2, -y+1/2, -x' 'z+1/2, y+1/2, x' '-z+1/2, y+1/2, -x' '-z+1/2, -y+1/2, x' 'z+1/2, x+1/2, y' '-z+1/2, x+1/2, -y' '-z+1/2, -x+1/2, y' 'z+1/2, -x+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, -z+1/2, -y' '-x+1/2, z+1/2, -y' '-x+1/2, -z+1/2, y' _cell_length_a 21.8382 _cell_length_b 21.8382 _cell_length_c 21.8382 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _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 2 2 21387.83 36459.43 2648.70 o 0 2 2 31416.84 18569.66 1548.87 o -1 1 3 80437.90 68057.13 2361.45 o -3 3 3 40344.66 46953.30 3708.62 o -1 3 3 50288.55 39439.79 2229.71 o 0 0 4 79963.95 63051.03 2554.70 o -2 2 4 94867.10 102812.68 3714.72 o 0 2 4 160.15 13390.88 2403.65 o -4 4 4 215864.13 259689.34 9552.91 o -2 4 4 61510.48 62468.36 4396.87 o 0 4 4 23318.73 21735.69 2207.52 o -1 1 5 14427.78 16480.59 3787.78 o -3 3 5 25722.19 32827.42 6940.74 o -1 3 5 31863.61 57160.48 1970.08 o -5 5 5 37151832.00 39788760.00 486458.41 o -3 5 5 599054.75 660483.38 14066.77 o -1 5 5 51599.81 64593.74 2880.56 o 0 0 6 182332.14 182384.94 4765.32 o -2 2 6 140143.20 159604.38 4259.75 o 0 2 6 62461.80 76694.78 2279.93 o -4 4 6 656301.25 613863.25 16428.61 o -2 4 6 67219.25 81575.76 2698.60 o 0 4 6 6051.23 17359.73 2297.75 o -6 6 6 17255012.00 17221068.00 304728.94 o -4 6 6 191346.45 162095.14 4371.15 o -2 6 6 4092675.75 3986348.00 128961.27 o 0 6 6 50453268.00 48210484.00 107591.32 o -1 1 7 483741.91 494624.94 23567.95 o -3 3 7 14630229.00 14721227.00 156950.23 o -1 3 7 3766560.25 3630289.50 44356.19 o -5 5 7 4871294.50 4542315.00 92593.82 o -3 5 7 345179.09 405790.41 6373.82 o -1 5 7 226104.58 238863.28 4461.48 o -7 7 7 1347452.00 1238497.88 45914.16 o -5 7 7 360984.84 333775.22 6761.77 o -3 7 7 4700905.50 4523410.00 117747.20 o -1 7 7 8795378.00 8768540.00 134171.92 o 0 0 8 13184851.00 13545609.00 409378.38 o -2 2 8 28995280.00 30483128.001147856.75 o 0 2 8 39987.72 53348.52 3914.92 o 2 2 8 28974082.00 30326314.00 55391.10 o -4 4 8 1090406.63 1072084.75 24384.40 o -2 4 8 3310748.50 3304860.75 42491.26 o 0 4 8 107423.95 107743.01 5053.52 o -6 6 8 583377.00 583926.06 21761.72 o -4 6 8 692998.38 754712.19 11162.89 o -2 6 8 21378.23 26277.12 3482.40 o 0 6 8 105131.70 97059.20 3092.29 o -8 8 8 11282091.00 10796939.00 267981.97 o -6 8 8 742994.81 723505.06 14632.41 o -4 8 8 2594101.25 2609151.50 48362.51 o -2 8 8 1154993.63 1197648.75 64722.04 o 0 8 8 9221735.00 9104750.00 134135.23 o -1 1 9 1386182.38 1473932.38 31811.72 o -3 3 9 8683983.00 8504191.00 130312.80 o -1 3 9 2937640.50 2899486.00 48857.80 o -5 5 9 903382.06 901161.19 32308.10 o -3 5 9 1155935.88 1154578.88 16749.53 o -1 5 9 375191.34 385822.41 6401.76 o -7 7 9 629493.06 677484.38 18721.35 o -5 7 9 1343544.75 1436114.13 24112.70 o -3 7 9 1027698.63 1115197.50 16227.42 o -1 7 9 582374.44 563636.31 11331.79 o -9 9 9 467932.06 396779.91 15036.63 o -7 9 9 3052558.00 3051744.75 57147.26 o -5 9 9 524261.59 486295.41 9723.51 o -3 9 9 772359.88 813897.69 17420.66 o -1 9 9 109527.13 132430.64 7662.21 o 0 0 10 741396.44 675421.00 15597.02 o -2 2 10 4098368.50 3893384.25 73842.23 o 0 2 10 4134247.50 3855116.75 51826.75 o -4 4 10 714626.00 696192.94 14619.04 o -2 4 10 1266745.50 1268142.75 17346.73 o 0 4 10 121681.57 127634.18 3567.69 o -6 6 10 10004.57 15282.27 3795.85 o -4 6 10 1699016.50 1668110.00 25578.27 o -2 6 10 110273.25 130837.91 4543.84 o 0 6 10 128.65 4072.88 3760.73 o -8 8 10 1044636.81 1018845.13 23847.26 o -6 8 10 735983.00 779875.50 10973.70 o -4 8 10 1049775.13 1116962.75 18678.98 o -2 8 10 455063.09 426776.38 6367.66 o 0 8 10 355887.09 388877.47 6787.50 o -10 10 10 6034270.00 5607842.50 152882.45 o -8 10 10 442293.50 427610.06 17471.84 o -6 10 10 366072.19 363712.63 8481.42 o -4 10 10 3354865.00 3453584.00 70180.30 o -2 10 10 832084.56 942682.94 48664.94 o 0 10 10 21668434.00 21500034.00 411523.06 o -1 1 11 893510.88 825423.25 33882.84 o -3 3 11 1734769.63 1695171.75 52443.72 o -1 3 11 242585.17 254252.55 5032.25 o -5 5 11 1547067.13 1506264.75 70812.49 o -3 5 11 70262.59 80327.86 3166.76 o -1 5 11 1189458.50 1207691.13 17410.92 o -7 7 11 1124807.00 1158512.00 24610.01 o -5 7 11 180344.27 185648.13 4238.86 o -3 7 11 520544.91 560664.69 8557.63 o -1 7 11 67813.90 80443.46 7595.49 o -9 9 11 16494.44 26234.58 3983.16 o -7 9 11 749114.69 731192.75 13557.57 o -5 9 11 5163897.00 5207015.50 69725.57 o -3 9 11 2263122.00 2386503.25 36583.68 o -1 9 11 52787.91 81252.30 7529.91 o -11 11 11 2589616.50 2454032.50 88457.39 o -9 11 11 1003341.75 1081853.50 23072.00 o -7 11 11 1165674.25 1215560.50 25869.84 o -5 11 11 2201582.00 2354250.00 45795.08 o -3 11 11 3672999.00 3818395.75 163291.17 o -1 11 11 3157062.50 2957960.50 106547.72 o 0 0 12 28480.40 137832.48 26092.05 o -2 2 12 1866210.75 1771965.13 37397.95 o 0 2 12 512896.19 537864.50 11791.68 o -4 4 12 144247.73 188586.63 12807.24 o -2 4 12 426852.53 463975.91 6974.24 o 0 4 12 29907.90 57264.46 4902.20 o -6 6 12 8393520.00 8345846.00 147049.36 o -4 6 12 335135.16 349993.91 8988.33 o -2 6 12 28981.00 38212.98 6175.66 o 0 6 12 2043503.00 1939148.13 27764.73 o -8 8 12 3823201.25 3730502.00 71028.13 o -6 8 12 258407.19 257734.16 6731.65 o -4 8 12 215869.94 230527.92 5024.75 o -2 8 12 577871.00 612901.06 9152.17 o 0 8 12 88242.16 93625.59 6236.91 o -10 10 12 237531.75 222302.09 7561.82 o -8 10 12 2847.33 10408.21 5731.06 o -6 10 12 51518.24 49322.07 5293.52 o -4 10 12 408987.84 429960.03 8804.20 o -2 10 12 1380039.13 1327547.63 25858.98 o 0 10 12 1013269.63 1030767.06 13995.60 o -12 12 12 696571.31 685462.44 24066.65 o -10 12 12 13103.12 7702.45 6443.35 o -8 12 12 773856.13 739170.06 15064.34 o -6 12 12 1111599.63 1064429.13 20235.44 o -4 12 12 949851.75 853738.06 17714.34 o -2 12 12 1477251.75 1499041.88 32644.85 o 0 12 12 14368687.00 14880958.00 569434.13 o -1 1 13 159448.13 154316.38 6364.93 o -3 3 13 9405001.00 8150185.50 494734.03 o -1 3 13 1412011.13 1408900.00 22452.94 o -5 5 13 31260.31 52511.64 6562.65 o -3 5 13 334004.53 358968.13 6900.62 o -1 5 13 50227.67 56949.48 5018.69 o -7 7 13 1046583.06 1004917.31 18732.67 o -5 7 13 706920.19 741871.56 11553.36 o -3 7 13 5861528.00 5764421.00 73267.30 o -1 7 13 105820.23 137696.33 4998.69 o -9 9 13 1758387.00 1692688.50 35924.07 o -7 9 13 261167.13 289594.03 6112.49 o -5 9 13 259315.41 275771.13 5966.01 o -3 9 13 322901.06 358991.38 22274.55 o -1 9 13 1113027.13 1077264.88 16302.99 o -11 11 13 228215.53 217957.28 10113.73 o -9 11 13 714829.44 744846.56 11309.72 o -7 11 13 642036.13 649660.56 9321.10 o -5 11 13 880072.56 898164.13 13217.42 o -3 11 13 288531.34 299747.00 6495.12 o -1 11 13 242037.14 231538.28 6311.66 o -13 13 13 1417271.50 1359075.50 47358.82 o -11 13 13 724376.50 683374.25 14907.87 o -9 13 13 669469.75 669550.94 13740.55 o -7 13 13 2756367.75 2565356.00 52286.60 o -5 13 13 47060.20 45647.74 5949.06 o -3 13 13 3155655.75 3433700.25 95336.09 o -1 13 13 2226934.25 2182637.25 45634.32 o 0 0 14 4086.54 10639.46 2987.73 o -2 2 14 454372.41 461310.50 10995.35 o 0 2 14 629382.63 626888.81 26841.95 o -4 4 14 2867111.75 2752709.00 69478.57 o -2 4 14 5272160.50 5241021.50 74503.66 o 0 4 14 1226387.75 1211595.00 16967.94 o -6 6 14 1718941.50 1741045.13 34628.73 o -4 6 14 356037.09 383800.69 7008.26 o -2 6 14 157800.42 150190.84 5535.91 o 0 6 14 8869285.00 8919793.00 113192.75 o -8 8 14 2716080.75 2621355.00 53363.71 o -6 8 14 1777730.50 1833161.13 26699.34 o -4 8 14 102695.61 119796.76 4507.74 o -2 8 14 1333705.50 1328966.88 19191.63 o 0 8 14 857245.88 906003.31 13626.87 o -10 10 14 186477.67 190053.23 9761.50 o -8 10 14 1138630.63 1124846.88 16471.04 o -6 10 14 138918.45 141406.33 9651.46 o -4 10 14 162753.97 173568.52 5590.81 o -2 10 14 573560.69 580747.81 9498.16 o 0 10 14 25378.98 33971.61 4796.89 o -12 12 14 80790.75 80568.98 13871.53 o -10 12 14 591471.13 560666.06 15707.36 o -8 12 14 95711.77 101030.66 7283.15 o -6 12 14 388456.31 392805.63 8178.34 o -4 12 14 679480.25 686115.00 10438.91 o -2 12 14 554738.75 575568.94 9511.94 o 0 12 14 5.15 14534.04 3791.32 o -14 14 14 1431157.25 1200494.63 42559.16 o -12 14 14 1406811.88 1307831.75 42154.81 o -10 14 14 1194917.38 1216951.63 27005.00 o -8 14 14 2808443.75 2505178.50 54758.69 o -6 14 14 645000.44 593507.69 13771.89 o -4 14 14 585541.88 546400.56 33000.20 o -2 14 14 392788.88 398315.09 14061.36 o 0 14 14 8756379.00 8472395.00 184622.63 o -1 1 15 6360357.00 6543162.00 246414.39 o -3 3 15 1493106.38 1422944.25 28758.02 o -1 3 15 645292.50 622091.25 20649.12 o -5 5 15 9328457.00 9446738.00 161914.00 o -3 5 15 586183.69 617843.06 9567.37 o -1 5 15 218294.83 238922.45 8563.49 o -7 7 15 4522167.50 4603131.50 88546.79 o -5 7 15 54984.30 50814.16 7603.74 o -3 7 15 211592.56 216727.09 5799.31 o -1 7 15 187785.61 183581.33 18555.01 o -9 9 15 1512624.00 1466701.75 32015.13 o -7 9 15 397254.25 397718.16 7469.83 o -5 9 15 629637.69 653333.94 11306.37 o -3 9 15 207431.45 212210.53 10646.26 o -1 9 15 76758.44 71909.07 5332.94 o -11 11 15 2740323.00 2632987.75 97920.16 o -9 11 15 182071.56 194044.86 13907.54 o -7 11 15 397281.97 371039.84 9673.31 o -5 11 15 286670.84 287192.06 15232.53 o -3 11 15 22646.17 22793.04 8425.56 o -1 11 15 522239.72 547915.25 10436.60 o -13 13 15 1083444.75 1025175.19 21526.09 o -11 13 15 13172.48 24217.09 5271.70 o -9 13 15 276293.91 265300.06 6700.43 o -7 13 15 71057.06 75977.07 4405.87 o -5 13 15 435502.41 433086.19 8060.48 o -3 13 15 111235.45 115252.57 11684.56 o -1 13 15 31667.43 48526.60 9391.82 o -15 15 15 3288122.50 3174606.50 111258.64 o -13 15 15 138952.55 112819.39 8714.40 o -11 15 15 55524.35 49980.65 11344.24 o -9 15 15 173553.61 176600.86 10049.24 o -7 15 15 151305.30 164716.34 8486.76 o -5 15 15 3755619.25 3476893.50 71599.98 o -3 15 15 44977.48 73714.40 7677.41 o -1 15 15 251726.42 247058.77 9610.78 o 0 0 16 911200.88 980837.19 62273.50 o -2 2 16 399084.34 448001.00 13512.42 o 0 2 16 217430.13 221199.80 5931.83 o -4 4 16 4352100.50 4271306.50 82294.43 o -2 4 16 2947931.50 3022068.25 49410.66 o 0 4 16 926789.31 948133.06 28712.72 o -6 6 16 1012639.75 892091.31 47207.55 o -4 6 16 181937.98 181865.91 5625.14 o -2 6 16 83945.93 95910.19 12613.21 o 0 6 16 216509.20 260124.70 20870.22 o -8 8 16 342065.16 397424.69 16992.03 o -6 8 16 111307.88 129313.82 5077.29 o -4 8 16 505873.78 466765.41 10483.29 o -2 8 16 204409.64 205738.42 7570.21 o 0 8 16 280207.13 311893.00 7987.13 o -10 10 16 2723640.25 2807459.50 57549.22 o -8 10 16 244835.27 259913.66 7453.06 o -6 10 16 2842713.75 2889216.50 43210.77 o -4 10 16 548609.81 579719.75 9611.26 o -2 10 16 435621.81 475059.03 10102.67 o 0 10 16 697997.25 742169.94 11616.77 o -12 12 16 144716.72 157482.16 19522.06 o -10 12 16 335596.00 320371.56 7832.80 o -8 12 16 599390.88 594305.38 10077.38 o -6 12 16 1101668.00 1060199.88 16431.27 o -4 12 16 1158521.25 1164466.00 17475.87 o -2 12 16 189694.48 210518.97 6692.25 o 0 12 16 9900.71 15329.08 3784.68 o -14 14 16 377138.25 391824.13 12472.47 o -12 14 16 210848.61 211741.75 6967.65 o -10 14 16 75884.27 86024.60 7317.10 o -8 14 16 517115.63 484704.59 9343.05 o -6 14 16 182591.59 181093.41 6477.63 o -4 14 16 296920.44 320089.66 9066.01 o -2 14 16 264346.59 243208.70 13662.43 o 0 14 16 28121.58 29523.01 5959.44 o -16 16 16 1643835.75 1762782.63 68105.66 o -14 16 16 59734.13 36672.83 11788.22 o -12 16 16 518955.53 501841.91 14083.31 o -10 16 16 381718.63 324462.66 36967.86 o -8 16 16 7296.23 21640.61 6820.25 o -6 16 16 465835.66 471688.59 29469.24 o -4 16 16 65445.66 60138.95 15924.73 o -2 16 16 199626.72 197438.63 10331.93 o 0 16 16 3221092.00 3247724.25 69152.34 o -1 1 17 48329.05 67740.59 9763.21 o -3 3 17 1236991.25 1318095.63 32260.18 o -1 3 17 59479.81 73972.46 8463.33 o -5 5 17 1613995.00 1599644.63 61277.76 o -3 5 17 2708831.75 2763994.25 49747.75 o -1 5 17 505243.44 493926.34 8758.22 o -7 7 17 1880755.25 1816837.88 70153.13 o -5 7 17 272403.81 271822.94 6777.40 o -3 7 17 2438319.00 2245374.50 31884.70 o -1 7 17 2072685.75 1989960.63 28218.50 o -9 9 17 1734038.25 1829998.50 41007.80 o -7 9 17 454667.25 448647.19 18151.43 o -5 9 17 174189.95 186532.34 5904.42 o -3 9 17 519214.63 495068.13 9169.22 o -1 9 17 172564.38 162224.25 8522.81 o -11 11 17 1565597.75 1510366.13 35177.19 o -9 11 17 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