# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' gary65 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 1001.13 _exptl_crystal_F_000 4216.00 _reflns_d_resolution_high 0.8075 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 37.3866 _cell_length_b 13.9391 _cell_length_c 15.3229 _cell_angle_alpha 90.000 _cell_angle_beta 105.906 _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 16822.68 18702.56 326.78 o 4 0 0 197450.91 194142.67 2704.26 o 6 0 0 84016.45 93361.23 1402.64 o 8 0 0 117112.90 125651.17 1427.97 o 10 0 0 172653.03 182590.80 1850.51 o 12 0 0 34186.55 37551.15 512.33 o 14 0 0 121340.30 125187.31 1372.03 o 16 0 0 10914.35 11056.67 75.25 o 18 0 0 107843.80 115946.86 1124.48 o 20 0 0 26128.78 28896.85 336.71 o 22 0 0 163219.25 158266.97 1614.38 o 24 0 0 83319.41 80542.50 1344.77 o 1 1 0 2601.87 3246.11 46.04 o 3 1 0 21233.97 23416.59 160.79 o 5 1 0 96711.30 100648.77 576.53 o 7 1 0 106970.54 114377.86 925.94 o 9 1 0 50730.13 52078.86 448.46 o 11 1 0 80187.53 84270.20 640.49 o 13 1 0 4555.29 5934.77 165.97 o 15 1 0 85.80 266.21 24.10 o 17 1 0 176728.52 182746.80 1836.09 o 19 1 0 66565.55 69496.56 513.11 o 21 1 0 26263.94 27646.25 169.32 o 23 1 0 34887.32 34899.02 488.55 o 25 1 0 38080.29 40519.04 1551.60 o 27 1 0 1175.20 1230.45 73.40 o 0 2 0 12076.56 12415.19 178.45 o 2 2 0 68780.10 78315.84 644.53 o 4 2 0 9176.11 11232.40 183.53 o 6 2 0 13909.37 16634.86 189.59 o 8 2 0 43466.57 46073.76 351.95 o 10 2 0 13701.95 14390.11 114.85 o 12 2 0 3159.81 3611.89 30.94 o 14 2 0 5014.76 5646.02 65.74 o 16 2 0 769.70 746.70 36.30 o 18 2 0 15825.22 16048.63 189.51 o 20 2 0 1350.77 1715.09 31.39 o 22 2 0 3833.53 4080.81 50.07 o 24 2 0 17245.18 16598.80 380.23 o 26 2 0 48.88 85.27 31.61 o 28 2 0 9752.42 9001.39 617.73 o 30 2 0 3820.67 3571.27 121.48 o 32 2 0 1266.77 1187.44 75.63 o 34 2 0 969.65 777.82 93.11 o 1 3 0 158484.94 161746.48 1075.49 o 3 3 0 26707.66 28367.13 262.64 o 5 3 0 7544.99 8505.57 100.46 o 7 3 0 109775.52 112729.09 1108.20 o 9 3 0 80209.03 88603.56 513.85 o 11 3 0 3332.33 3819.35 39.27 o 13 3 0 36143.54 40513.18 220.36 o 15 3 0 22819.76 23990.03 126.49 o 17 3 0 34568.70 33513.57 376.98 o 19 3 0 9031.07 10424.76 89.63 o 21 3 0 65198.40 67570.38 658.52 o 23 3 0 514.91 453.00 31.77 o 25 3 0 153.57 279.37 51.97 o 27 3 0 1646.94 1551.51 69.71 o 29 3 0 16485.52 16095.70 527.04 o 31 3 0 27205.65 26752.45 271.62 o 33 3 0 33.34 84.58 32.23 o 35 3 0 12965.95 12830.03 216.30 o 37 3 0 47.89 197.87 71.54 o 39 3 0 1532.85 1247.30 95.41 o 0 4 0 30703.90 31570.25 586.21 o 2 4 0 13719.35 15181.08 114.58 o 4 4 0 16932.23 18167.26 201.31 o 6 4 0 11973.99 12410.17 89.48 o 8 4 0 1401.45 1769.89 24.90 o 10 4 0 4988.26 5191.00 42.12 o 12 4 0 3558.99 3630.50 34.85 o 14 4 0 54023.13 56797.06 749.85 o 16 4 0 11745.48 11155.85 109.89 o 18 4 0 26.70 339.67 71.11 o 20 4 0 46453.48 46304.09 440.50 o 22 4 0 2.92 120.41 29.29 o 24 4 0 628.03 551.53 31.09 o 26 4 0 1365.58 1288.19 47.73 o 28 4 0 4001.25 3812.93 76.37 o 30 4 0 1700.35 1956.62 149.33 o 32 4 0 10.27 63.02 24.28 o 34 4 0 50.96 104.26 28.80 o 36 4 0 761.82 670.58 55.95 o 38 4 0 241.04 252.22 49.03 o 40 4 0 4.48 56.75 56.25 o 1 5 0 2543.12 3100.09 64.34 o 3 5 0 18726.71 18756.07 121.33 o 5 5 0 265.89 496.91 81.74 o 7 5 0 37937.38 39978.54 438.60 o 9 5 0 9062.19 9834.73 99.21 o 11 5 0 14555.03 14064.92 109.83 o 13 5 0 6560.06 6203.48 68.92 o 15 5 0 609.77 561.81 26.88 o 17 5 0 21322.81 19377.29 228.94 o 19 5 0 11985.19 11814.00 120.12 o 21 5 0 16236.14 15810.02 183.17 o 23 5 0 577.66 827.80 47.81 o 25 5 0 20462.98 18304.98 254.17 o 27 5 0 452.48 529.23 39.59 o 29 5 0 1441.87 1442.17 50.91 o 31 5 0 3940.44 4007.86 78.01 o 33 5 0 2708.17 2552.05 62.85 o 35 5 0 4678.57 4997.72 95.19 o 37 5 0 233.72 320.05 51.48 o 39 5 0 10106.65 10624.46 214.21 o 41 5 0 1056.21 1160.60 88.07 o 0 6 0 23750.84 27837.58 204.33 o 2 6 0 5458.32 6439.14 59.81 o 4 6 0 4468.23 4906.59 92.08 o 6 6 0 5851.77 6014.09 72.54 o 8 6 0 11077.57 12444.48 224.00 o 10 6 0 908.96 1100.05 36.78 o 12 6 0 1215.03 1171.28 44.84 o 14 6 0 1104.63 885.20 41.60 o 16 6 0 9017.85 8256.86 100.47 o 18 6 0 7807.58 7292.89 84.28 o 20 6 0 986.49 1002.34 39.96 o 22 6 0 3616.41 3192.89 60.92 o 24 6 0 3148.00 3444.85 73.63 o 26 6 0 7062.04 7009.27 96.53 o 28 6 0 68.99 154.93 30.14 o 30 6 0 180.22 274.54 32.65 o 32 6 0 364.84 390.94 33.40 o 34 6 0 1115.19 1239.41 45.18 o 36 6 0 400.32 485.00 33.09 o 38 6 0 652.71 748.57 32.39 o 40 6 0 1177.83 1269.27 47.24 o 1 7 0 20042.24 19636.53 223.61 o 3 7 0 198168.47 202683.14 1951.54 o 5 7 0 7.92 172.01 14.65 o 7 7 0 73800.74 77227.00 654.14 o 9 7 0 9877.24 11316.54 138.77 o 11 7 0 252509.11 247695.88 2383.88 o 13 7 0 69721.25 65396.96 433.29 o 15 7 0 889.76 592.36 25.39 o 17 7 0 23222.89 21194.24 268.45 o 19 7 0 2832.91 2540.63 66.82 o 21 7 0 59762.32 53485.04 324.82 o 23 7 0 145.45 319.20 26.86 o 25 7 0 44225.37 43132.57 406.19 o 27 7 0 10409.27 10140.99 168.80 o 29 7 0 23502.91 22003.68 189.46 o 31 7 0 3697.30 3565.98 94.20 o 33 7 0 2741.00 2687.35 72.84 o 35 7 0 26968.68 26987.68 338.39 o 37 7 0 1617.24 1498.80 41.20 o 39 7 0 11085.84 11654.51 103.99 o 0 8 0 44089.25 40349.41 438.03 o 2 8 0 2044.90 1397.01 48.96 o 4 8 0 166862.94 157599.64 1430.09 o 6 8 0 39585.07 39026.32 367.28 o 8 8 0 92984.67 92715.20 644.60 o 10 8 0 62192.88 56276.81 372.32 o 12 8 0 3447.10 3687.09 61.40 o 14 8 0 78350.58 70754.52 430.67 o 16 8 0 331.64 398.02 48.07 o 18 8 0 116686.43 104622.34 751.28 o 20 8 0 63923.02 60530.95 555.99 o 22 8 0 21369.12 21304.23 254.93 o 24 8 0 78749.86 77248.91 917.07 o 26 8 0 13706.85 12940.61 210.79 o 28 8 0 29576.57 28814.05 248.56 o 30 8 0 3164.43 2965.58 60.52 o 32 8 0 42992.61 42666.09 503.80 o 34 8 0 3127.49 3248.24 55.48 o 36 8 0 5565.19 5827.44 74.21 o 38 8 0 15451.57 16811.41 171.64 o 1 9 0 1975.23 1994.41 48.34 o 3 9 0 8503.09 7829.70 100.17 o 5 9 0 6108.39 6126.56 115.89 o 7 9 0 26532.59 23828.91 306.91 o 9 9 0 173.49 254.35 24.35 o 11 9 0 4784.42 4373.21 70.38 o 13 9 0 16884.19 15539.09 165.90 o 15 9 0 7591.74 6725.97 136.70 o 17 9 0 2272.61 2115.36 47.77 o 19 9 0 16.16 115.64 26.47 o 21 9 0 16565.79 15689.74 148.15 o 23 9 0 707.24 749.44 35.39 o 25 9 0 8831.84 8560.05 90.70 o 27 9 0 8354.68 7902.29 85.66 o 29 9 0 10964.96 9371.33 626.09 o 31 9 0 2407.02 2420.58 52.38 o 33 9 0 2.53 40.37 17.54 o 35 9 0 194.33 334.21 22.47 o 37 9 0 511.50 403.51 24.93 o 0 10 0 337.82 496.71 112.50 o 2 10 0 8465.52 8225.09 139.50 o 4 10 0 25593.24 23460.98 313.83 o 6 10 0 25154.97 23082.99 990.88 o 8 10 0 5248.04 4936.94 225.22 o 10 10 0 2664.35 2291.53 140.85 o 12 10 0 11718.49 11161.59 210.60 o 14 10 0 24614.00 22163.81 215.95 o 16 10 0 3509.70 3374.27 58.18 o 18 10 0 11174.06 11313.20 117.54 o 20 10 0 25359.80 24655.52 205.88 o 22 10 0 3248.03 3157.00 56.52 o 24 10 0 4308.03 4084.33 62.85 o 26 10 0 140.93 181.65 21.57 o 28 10 0 27005.38 24983.85 987.09 o 30 10 0 562.75 651.61 30.78 o 32 10 0 4722.13 4782.38 63.25 o 34 10 0 9470.04 9942.06 107.56 o 36 10 0 1045.86 884.32 40.83 o 1 11 0 254.42 393.04 36.03 o 3 11 0 39431.82 36200.82 848.36 o 5 11 0 701.91 830.02 54.76 o 7 11 0 512.03 571.02 40.87 o 9 11 0 3886.28 3812.49 67.14 o 11 11 0 43711.43 40869.77 463.93 o 13 11 0 1208.94 1221.13 40.60 o 15 11 0 4132.43 3695.94 60.70 o 17 11 0 6911.21 6748.40 146.66 o 19 11 0 5852.11 5698.12 99.28 o 21 11 0 235.31 329.23 24.31 o 23 11 0 2360.82 2414.83 48.25 o 25 11 0 9321.78 9435.09 126.67 o 27 11 0 1071.71 1050.55 31.56 o 29 11 0 86.31 141.52 19.85 o 31 11 0 216.06 208.71 19.89 o 33 11 0 1651.00 1716.53 32.59 o 0 12 0 3354.90 2874.75 107.57 o 2 12 0 185.22 274.10 36.10 o 4 12 0 10172.82 9579.39 252.51 o 6 12 0 5773.51 5446.17 93.24 o 8 12 0 4291.31 3860.55 74.89 o 10 12 0 1032.84 1017.68 42.66 o 12 12 0 2713.23 2520.17 54.85 o 14 12 0 221.96 276.67 32.62 o 16 12 0 1428.52 1374.11 41.88 o 18 12 0 6522.81 6100.32 105.14 o 20 12 0 1055.33 1105.11 34.38 o 22 12 0 1048.46 1207.45 33.85 o 24 12 0 585.26 590.41 27.66 o 26 12 0 1406.34 1381.69 32.48 o 28 12 0 76.05 139.14 16.33 o 30 12 0 409.25 359.29 20.70 o 32 12 0 999.06 853.13 64.40 o 1 13 0 9207.66 8329.95 124.83 o 3 13 0 4265.55 3530.37 82.44 o 5 13 0 599.28 601.87 41.99 o 7 13 0 7999.43 7409.35 106.94 o 9 13 0 19129.10 17935.47 309.67 o 11 13 0 212.28 310.87 29.28 o 13 13 0 5885.87 5533.99 85.47 o 15 13 0 3473.90 3278.41 62.34 o 17 13 0 3789.56 3756.70 63.35 o 19 13 0 335.94 562.47 30.03 o 21 13 0 4288.72 4250.04 69.26 o 23 13 0 1788.10 1753.57 36.92 o 25 13 0 2569.55 2614.34 40.53 o 27 13 0 5783.28 6419.54 174.14 o 29 13 0 93.40 97.58 20.04 o 0 14 0 21125.90 20932.98 309.00 o 2 14 0 74.71 129.31 27.29 o 4 14 0 535.56 628.52 44.93 o 6 14 0 178.55 159.21 26.71 o 8 14 0 6847.80 6564.49 101.43 o 10 14 0 7.74 90.26 21.71 o 12 14 0 304.48 295.00 27.84 o 14 14 0 3713.82 4023.55 105.01 o 16 14 0 1360.51 1484.51 64.08 o 18 14 0 435.13 507.54 30.28 o 20 14 0 18.77 34.05 16.27 o 22 14 0 7105.57 8278.75 210.19 o 24 14 0 1436.35 1587.75 63.03 o 1 15 0 9414.14 9489.79 171.92 o 3 15 0 32857.18 33867.20 675.34 o 5 15 0 2817.24 2848.28 65.95 o 7 15 0 25528.95 25940.44 256.20 o 9 15 0 2252.92 2163.85 52.25 o 11 15 0 21671.22 22754.13 240.48 o 13 15 0 5271.38 5206.93 84.60 o 15 15 0 6668.06 7340.80 185.32 o 17 15 0 18926.43 19711.61 425.19 o 19 15 0 5380.72 5583.25 240.63 o 21 15 0 20898.70 21166.54 299.26 o 0 16 0 29529.50 30379.83 817.48 o 2 16 0 260.02 367.26 27.77 o 4 16 0 21473.30 21576.19 326.23 o 6 16 0 9997.27 9883.96 268.59 o 8 16 0 15950.40 16429.07 470.21 o 10 16 0 16003.89 17228.03 547.08 o 12 16 0 492.66 661.01 28.83 o 14 16 0 28430.45 29560.10 1466.10 o 16 16 0 128.01 232.89 41.83 o 1 17 0 400.45 361.15 21.33 o 3 17 0 53.86 64.47 17.05 o 5 17 0 0.54 24.78 14.76 o 7 17 0 406.67 458.70 30.39 o -33 1 1 36329.82 36353.39 540.56 o -31 1 1 618.00 816.85 110.20 o -29 1 1 6630.27 6736.97 247.11 o -27 1 1 1111.46 1246.73 68.31 o -25 1 1 52231.45 51713.93 290.94 o -23 1 1 5440.12 5388.92 120.55 o -21 1 1 28361.50 26312.14 218.05 o -19 1 1 35065.16 36133.23 293.78 o -17 1 1 1608.52 1782.24 44.57 o -15 1 1 62963.94 68894.38 493.75 o -13 1 1 914.64 1695.81 21.06 o -11 1 1 5886.28 6069.13 87.10 o -9 1 1 41596.09 44630.45 579.40 o -7 1 1 729.59 1033.57 54.04 o -5 1 1 182908.25 191009.33 943.39 o -3 1 1 30735.14 33102.07 228.03 o -1 1 1 149405.98 155592.72 1485.58 o 1 1 1 11569.37 13776.76 129.02 o 3 1 1 371602.56 378613.78 3140.76 o 5 1 1 23842.18 26965.58 186.88 o 7 1 1 55561.51 63336.17 451.73 o 9 1 1 6845.82 7890.16 88.28 o 11 1 1 5164.15 5862.35 47.78 o 13 1 1 77037.88 79331.34 416.11 o 15 1 1 4830.11 5474.23 144.91 o 17 1 1 18954.41 20037.49 168.60 o 19 1 1 21145.94 20574.23 200.34 o 21 1 1 95852.73 103024.11 809.49 o 23 1 1 5314.37 5577.12 102.53 o 25 1 1 4824.92 4231.65 98.21 o -36 2 1 3910.50 3893.77 120.42 o -34 2 1 213.54 278.93 67.24 o -32 2 1 1288.59 1108.27 75.50 o -30 2 1 28.31 79.14 39.91 o -28 2 1 2394.57 2326.18 76.04 o -26 2 1 23867.76 23630.78 338.85 o -24 2 1 22610.16 22749.20 179.75 o -22 2 1 22368.77 23072.40 197.46 o -20 2 1 2698.33 2476.22 73.17 o -18 2 1 2419.40 2423.40 35.44 o -16 2 1 108784.26 109837.38 980.36 o -14 2 1 8467.12 8379.82 89.71 o -12 2 1 4139.03 4365.08 36.07 o -10 2 1 53289.27 56851.50 315.84 o -8 2 1 1343.34 1508.07 34.04 o -6 2 1 2207.46 2562.66 45.05 o -4 2 1 109411.27 120624.90 647.06 o -2 2 1 27856.88 31027.21 137.47 o 0 2 1 57078.39 63908.50 568.76 o 2 2 1 38541.35 43816.21 254.57 o 4 2 1 18466.18 21987.51 260.62 o 6 2 1 1639.50 1711.72 42.88 o 8 2 1 31245.47 35676.26 184.28 o 10 2 1 14215.71 13622.63 85.07 o 12 2 1 21555.13 21016.43 127.67 o 14 2 1 1095.95 1073.31 17.98 o 16 2 1 63444.27 69033.13 279.03 o 18 2 1 171.33 443.03 70.89 o 20 2 1 72525.92 73676.84 1288.81 o 22 2 1 551.20 648.84 30.63 o 24 2 1 15444.46 14485.59 329.81 o 26 2 1 11491.70 10870.19 194.14 o 28 2 1 705.99 910.91 101.09 o 30 2 1 6581.38 6251.23 157.03 o 32 2 1 10803.72 9813.29 271.85 o 34 2 1 11921.39 9632.42 267.44 o -39 3 1 12636.26 11852.76 187.14 o -37 3 1 141.95 330.71 66.10 o -35 3 1 10306.10 9290.05 499.58 o -33 3 1 5278.86 4989.64 116.48 o -31 3 1 17547.31 17678.97 188.80 o -29 3 1 9439.13 9454.25 417.19 o -27 3 1 52292.45 48479.78 643.84 o -25 3 1 22489.27 22181.20 312.66 o -23 3 1 24041.44 25587.93 251.33 o -21 3 1 57114.71 56790.44 477.75 o -19 3 1 7130.03 7565.37 64.04 o -17 3 1 66675.41 68212.45 288.27 o -15 3 1 25537.19 24730.46 134.80 o -13 3 1 44914.61 48802.58 279.03 o -11 3 1 5984.99 6353.03 67.40 o -9 3 1 34843.34 36413.33 297.88 o -7 3 1 116867.34 120948.59 869.89 o -5 3 1 11904.88 13445.50 158.92 o -3 3 1 46379.91 49307.22 245.92 o -1 3 1 88594.26 95015.01 338.25 o 1 3 1 19679.34 22726.60 175.25 o 3 3 1 6381.89 7751.71 63.80 o 5 3 1 60291.87 64665.40 670.73 o 7 3 1 123284.44 133065.92 630.42 o 9 3 1 423.93 595.77 24.08 o 11 3 1 57647.49 60512.87 413.00 o 13 3 1 20853.72 21508.06 169.48 o 15 3 1 1253.77 1123.67 42.00 o 17 3 1 66878.05 70991.26 719.87 o 19 3 1 46283.58 44303.27 558.76 o 21 3 1 38334.85 38579.25 361.54 o 23 3 1 17831.88 18751.13 189.13 o 25 3 1 29626.92 27260.54 493.11 o 27 3 1 503.35 531.61 76.04 o 29 3 1 18387.90 17214.39 214.22 o 31 3 1 4209.32 3592.73 100.80 o 33 3 1 846.45 966.74 75.41 o 35 3 1 258.93 273.04 51.55 o 37 3 1 213.89 303.50 78.82 o -42 4 1 17422.09 18670.60 275.22 o -40 4 1 4482.95 4872.00 117.88 o -38 4 1 13834.29 14685.53 294.58 o -36 4 1 8372.19 8769.60 139.62 o -34 4 1 8129.89 7634.52 237.67 o -32 4 1 43806.20 43065.87 377.79 o -30 4 1 81.09 108.78 22.57 o -28 4 1 37797.19 38220.89 684.35 o -26 4 1 31655.83 30458.74 333.63 o -24 4 1 41479.96 38224.71 501.81 o -22 4 1 11068.65 10462.13 145.77 o -20 4 1 20112.94 19136.61 145.07 o -18 4 1 109455.64 106113.74 449.24 o -16 4 1 16430.42 15848.55 114.75 o -14 4 1 60105.68 56688.89 317.67 o -12 4 1 21343.79 22900.62 129.92 o -10 4 1 113591.27 118083.91 709.59 o -8 4 1 9382.31 9740.74 52.25 o -6 4 1 152585.42 158546.08 755.80 o -4 4 1 212765.42 211514.80 1223.79 o -2 4 1 97.03 320.01 46.87 o 0 4 1 135315.25 140118.88 681.22 o 2 4 1 2709.23 2897.59 41.26 o 4 4 1 130212.40 132380.94 1118.86 o 6 4 1 31942.73 33593.76 280.49 o 8 4 1 107344.49 112492.54 722.51 o 10 4 1 22171.14 22040.79 182.95 o 12 4 1 465.75 904.16 130.97 o 14 4 1 23597.92 19991.28 140.41 o 16 4 1 24520.42 25907.76 253.59 o 18 4 1 18978.22 15274.46 107.43 o 20 4 1 37943.03 34711.96 309.86 o 22 4 1 24273.20 22503.33 284.43 o 24 4 1 13709.42 12276.85 209.45 o 26 4 1 9631.11 9446.83 118.82 o 28 4 1 23554.20 22627.07 382.83 o 30 4 1 490.45 504.75 38.08 o 32 4 1 22504.65 21877.62 202.42 o 34 4 1 4053.58 3879.47 102.30 o 36 4 1 8895.13 8868.91 236.11 o 38 4 1 4916.93 4938.16 179.14 o 40 4 1 4.62 59.32 55.38 o -41 5 1 1846.05 1968.23 73.18 o -39 5 1 1594.35 1682.70 80.58 o -37 5 1 27.95 94.32 22.26 o -35 5 1 12080.81 12129.77 142.84 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