#------------------------------------------------------------------------------
#$Date: 2021-09-22 04:59:54 +0300 (Wed, 22 Sep 2021) $
#$Revision: 269241 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/39/2243923.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243923
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   13.7143
_cell_length_b                   13.7143
_cell_length_c                   16.1312
_exptl_crystal_F_000             1443.00
_reflns_d_resolution_high        0.8363
_cod_data_source_file            cq2046Isup2.hkl
_cod_data_source_block           I
_shelx_title
' kb11f in R-3, C18 H42 Fe N6 O6 3+, Cd2 Cl7 3-'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            448.35
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_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'
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 144998.70 147071.41 1601.61 o
0 3 0 114154.05 113707.11 1014.88 o
-2 4 0 22397.16 21712.73 225.09 o
-4 5 0 62010.40 63558.65 467.19 o
-1 5 0 136893.66 136046.08 1268.36 o
-3 6 0 44298.68 43965.53 368.18 o
0 6 0 165737.52 166335.05 1330.85 o
-5 7 0 71858.03 73780.00 647.35 o
-2 7 0 140364.45 142590.52 1110.75 o
-7 8 0 66300.30 69762.02 476.13 o
-4 8 0 57335.39 62144.27 557.74 o
-1 8 0 66117.30 68361.24 480.63 o
-6 9 0 39502.47 40298.95 271.05 o
-3 9 0 39999.11 41131.08 272.27 o
0 9 0 14941.65 14636.38 151.71 o
-8 10 0 36450.76 36836.07 303.38 o
-5 10 0 50011.61 50287.21 313.61 o
-2 10 0 9210.26 8673.25 117.09 o
-10 11 0 15412.43 15600.43 211.39 o
-7 11 0 107483.69 110588.44 654.49 o
-4 11 0 16819.65 16637.89 171.48 o
-1 11 0 37635.95 39270.30 316.99 o
-9 12 0 20524.38 21368.11 242.24 o
-6 12 0 58573.98 60509.38 430.14 o
-3 12 0 43400.07 45083.02 378.52 o
0 12 0 31299.04 33484.28 352.34 o
-11 13 0 14300.04 14636.29 226.56 o
-8 13 0 49699.87 52506.18 445.21 o
-5 13 0 11370.53 11359.21 154.20 o
-2 13 0 45670.57 48952.89 397.26 o
-13 14 0 8392.77 8265.16 174.04 o
-10 14 0 7574.42 7455.54 165.13 o
-7 14 0 11310.21 11217.67 206.37 o
-4 14 0 16575.79 16785.54 190.55 o
-1 14 0 26570.37 29211.47 327.37 o
-12 15 0 8320.59 8206.76 191.62 o
-9 15 0 4518.79 4254.23 140.18 o
-6 15 0 7498.92 7171.98 148.05 o
-3 15 0 14937.57 15826.96 266.65 o
-11 16 0 14247.01 15548.01 638.99 o
-8 16 0 13942.38 14891.87 225.78 o
-5 16 0 7629.67 7496.86 322.81 o
-1 1 1 997.50 1007.73 26.72 o
-3 2 1 36799.14 37068.15 371.21 o
0 2 1 2317.91 1984.64 50.09 o
-5 3 1 17334.28 17731.50 171.26 o
-2 3 1 14273.40 14690.99 150.28 o
1 3 1 18314.96 19847.89 228.07 o
-7 4 1 14733.07 14657.11 199.65 o
-4 4 1 43263.84 46046.88 363.37 o
-1 4 1 56377.27 58985.53 517.69 o
2 4 1 20865.43 20882.76 230.40 o
-9 5 1 53.78 46.06 42.26 o
-6 5 1 42147.50 44865.34 444.98 o
-3 5 1 79035.55 82602.30 532.93 o
0 5 1 10258.88 10195.08 128.73 o
3 5 1 22778.50 24051.79 249.28 o
-11 6 1 614.08 526.73 52.14 o
-8 6 1 7211.61 7505.98 123.81 o
-5 6 1 2547.04 2472.53 72.17 o
-2 6 1 11582.27 11844.44 143.54 o
1 6 1 11680.49 11881.72 200.81 o
4 6 1 2928.27 2957.06 71.56 o
-13 7 1 7369.32 7446.54 150.31 o
-10 7 1 1176.59 1029.80 56.74 o
-7 7 1 11944.41 12340.03 195.33 o
-4 7 1 6538.75 6962.70 110.46 o
-1 7 1 9357.11 9440.03 150.20 o
2 7 1 19.02 161.93 42.55 o
5 7 1 3609.96 3480.98 97.80 o
-15 8 1 8511.17 8576.90 166.44 o
-12 8 1 1453.58 1414.56 70.88 o
-9 8 1 8475.24 8507.20 111.61 o
-6 8 1 46.23 44.52 49.44 o
-3 8 1 11483.96 11715.76 159.42 o
0 8 1 256.75 208.59 45.05 o
3 8 1 6853.55 6737.75 134.87 o
6 8 1 2037.42 1646.92 105.86 o
-14 9 1 10671.40 10937.64 166.90 o
-11 9 1 2136.23 2112.49 78.18 o
-8 9 1 8496.76 7759.00 110.95 o
-5 9 1 1027.00 873.31 46.77 o
-2 9 1 28480.29 30153.04 222.16 o
1 9 1 24.83 -24.76 50.95 o
4 9 1 4556.44 4680.45 131.30 o
7 9 1 137.55 243.42 80.82 o
-16 10 1 2734.29 2713.05 156.42 o
-13 10 1 7736.49 8168.71 137.46 o
-10 10 1 27716.76 28739.86 271.80 o
-7 10 1 1845.85 1729.95 66.23 o
-4 10 1 10865.24 10536.95 114.00 o
-1 10 1 2105.87 2051.10 69.44 o
2 10 1 7280.41 7499.70 145.61 o
5 10 1 929.63 873.64 86.10 o
-15 11 1 11.62 132.21 69.48 o
-12 11 1 2781.24 2922.62 99.04 o
-9 11 1 6518.84 6331.15 130.07 o
-6 11 1 8540.13 8327.07 114.24 o
-3 11 1 19104.66 19030.06 202.74 o
0 11 1 3194.69 3143.49 98.45 o
3 11 1 7469.09 7695.75 170.35 o
-14 12 1 338.99 316.46 62.24 o
-11 12 1 806.29 799.56 80.15 o
-8 12 1 3427.42 3152.73 114.78 o
-5 12 1 1291.14 1113.44 74.65 o
-2 12 1 5278.20 5098.96 110.39 o
1 12 1 3812.91 3670.11 129.72 o
-13 13 1 2081.26 1823.86 99.14 o
-10 13 1 895.79 744.95 87.07 o
-7 13 1 330.96 302.24 72.66 o
-4 13 1 1516.70 1250.17 76.30 o
-1 13 1 4525.58 4476.60 126.39 o
2 13 1 2649.93 2602.48 159.48 o
-12 14 1 114.77 92.65 64.96 o
-9 14 1 10034.78 10420.73 171.79 o
-6 14 1 397.20 370.32 80.98 o
-3 14 1 3433.17 3307.92 99.58 o
0 14 1 815.12 726.03 83.55 o
-11 15 1 6113.34 6330.80 136.11 o
-8 15 1 2539.98 2520.35 110.38 o
-5 15 1 15.38 -27.43 65.87 o
-2 15 1 147.16 -30.40 84.19 o
-10 16 1 5089.89 5479.53 166.08 o
-7 16 1 264.23 305.34 77.80 o
0 1 2 4320.78 4057.12 78.92 o
-2 2 2 142.38 71.54 33.12 o
1 2 2 4098.61 3952.85 70.54 o
-4 3 2 9392.36 9504.98 114.89 o
-1 3 2 80855.82 86089.54 760.70 o
2 3 2 1329.08 1329.91 59.61 o
-6 4 2 12924.42 12922.41 174.57 o
-3 4 2 31649.51 32893.48 243.28 o
0 4 2 5891.29 5484.00 85.17 o
3 4 2 9597.97 9524.43 146.57 o
-8 5 2 2570.69 2366.15 75.28 o
-5 5 2 25210.28 25637.47 239.26 o
-2 5 2 15457.69 16287.25 152.81 o
1 5 2 16.58 64.85 49.16 o
4 5 2 14771.49 15600.39 143.32 o
-10 6 2 823.51 875.59 51.46 o
-7 6 2 45654.61 48248.92 395.05 o
-4 6 2 1853.26 1826.91 55.69 o
-1 6 2 3789.42 3228.99 73.50 o
2 6 2 19941.82 20935.00 239.34 o
5 6 2 816.00 684.88 57.05 o
-12 7 2 61.17 34.31 56.07 o
-9 7 2 647.23 677.59 47.27 o
-6 7 2 557.60 385.81 55.24 o
-3 7 2 10280.99 10683.22 143.57 o
0 7 2 8069.10 7737.69 147.18 o
3 7 2 323.10 240.71 46.77 o
6 7 2 3523.01 3336.26 108.63 o
-14 8 2 3688.20 3375.05 118.30 o
-11 8 2 215.38 174.76 56.97 o
-8 8 2 8492.46 8235.79 104.84 o
-5 8 2 924.20 1005.23 60.81 o
-2 8 2 1072.11 1115.94 64.79 o
1 8 2 1049.21 904.80 53.39 o
4 8 2 7383.94 7070.96 125.24 o
7 8 2 209.61 85.99 74.08 o
-16 9 2 847.94 884.78 91.40 o
-13 9 2 189.43 186.40 60.72 o
-10 9 2 30.75 45.92 50.59 o
-7 9 2 1066.45 907.81 50.86 o
-4 9 2 1154.83 1128.03 49.22 o
-1 9 2 342.28 464.65 54.66 o
2 9 2 1323.47 1321.89 79.43 o
5 9 2 49.91 152.91 70.90 o
-15 10 2 471.10 358.71 62.29 o
-12 10 2 3834.26 3841.05 127.52 o
-9 10 2 13760.30 13704.91 170.28 o
-6 10 2 1361.13 1165.64 59.58 o
-3 10 2 7107.10 6621.23 98.44 o
0 10 2 25.10 -18.72 55.03 o
3 10 2 4242.32 4106.97 116.03 o
6 10 2 509.07 665.64 99.09 o
-14 11 2 1054.16 970.44 74.56 o
-11 11 2 566.61 540.73 73.49 o
-8 11 2 10.55 52.21 60.23 o
-5 11 2 1223.06 1097.66 61.56 o
-2 11 2 927.83 883.70 68.84 o
1 11 2 1474.26 1272.05 86.27 o
4 11 2 1394.07 1206.00 82.20 o
-13 12 2 214.42 153.27 72.60 o
-10 12 2 526.58 482.99 75.65 o
-7 12 2 5662.36 5630.63 120.27 o
-4 12 2 565.79 465.07 69.52 o
-1 12 2 8345.05 8471.57 150.33 o
2 12 2 1579.56 1341.66 96.50 o
-15 13 2 188.03 103.88 143.49 o
-12 13 2 1759.00 2013.74 130.32 o
-9 13 2 3203.78 3248.32 114.50 o
-6 13 2 80.51 57.90 67.92 o
-3 13 2 2495.12 2533.72 91.71 o
0 13 2 521.83 408.06 67.64 o
-14 14 2 1167.28 1106.16 125.85 o
-11 14 2 1166.27 1007.12 84.31 o
-8 14 2 7.11 -37.84 74.62 o
-5 14 2 1469.96 1333.22 78.46 o
-2 14 2 1449.71 1326.93 71.64 o
-13 15 2 5.77 -239.90 239.90 o
-10 15 2 824.06 746.14 95.66 o
-7 15 2 560.89 260.17 77.96 o
-4 15 2 816.74 687.35 77.73 o
-9 16 2 4605.55 4664.05 155.79 o
-6 16 2 6.90 69.77 69.12 o
0 0 3 59919.53 63818.55 1480.61 o
1 1 3 96133.45 97906.43 638.53 o
-1 2 3 201017.22 198816.25 1704.17 o
2 2 3 556.87 791.94 41.71 o
-3 3 3 24772.42 22611.66 199.60 o
0 3 3 20184.90 19920.73 213.01 o
3 3 3 34339.14 35104.35 365.22 o
-5 4 3 50241.20 48297.55 457.41 o
-2 4 3 190582.00 188703.64 1515.89 o
1 4 3 50975.92 51134.30 434.61 o
4 4 3 54320.48 55791.24 492.30 o
-7 5 3 62218.45 61506.27 539.41 o
-4 5 3 24828.43 22766.81 214.15 o
-1 5 3 113041.81 112578.05 746.04 o
2 5 3 50499.00 50502.10 544.96 o
5 5 3 32087.23 31777.21 226.34 o
-9 6 3 13289.74 13340.67 121.98 o
-6 6 3 67221.38 68907.27 558.22 o
-3 6 3 72068.69 73208.93 593.52 o
0 6 3 117593.25 121141.95 1019.34 o
3 6 3 64494.41 67570.88 392.17 o
6 6 3 21571.02 21655.17 222.93 o
-11 7 3 1936.77 1772.26 75.81 o
-8 7 3 41108.14 41968.96 269.23 o
-5 7 3 14257.29 15071.81 190.33 o
-2 7 3 93833.75 94419.43 712.48 o
1 7 3 10660.61 10222.59 120.72 o
4 7 3 41608.98 41577.36 296.51 o
7 7 3 7410.94 6993.24 170.72 o
-13 8 3 18252.16 18643.76 227.36 o
-10 8 3 25113.31 25167.09 218.98 o
-7 8 3 22383.01 22622.80 183.10 o
-4 8 3 4010.95 3812.31 100.49 o
-1 8 3 31751.46 33143.35 248.52 o
2 8 3 6704.38 6286.38 107.23 o
5 8 3 16981.38 17639.14 216.23 o
8 8 3 4105.97 4126.40 182.82 o
-15 9 3 6521.31 6052.59 143.16 o
-12 9 3 14332.50 14188.04 182.28 o
-9 9 3 32711.52 32776.64 255.82 o
-6 9 3 18523.19 18890.43 158.66 o
-3 9 3 27465.10 27832.21 207.85 o
0 9 3 2644.09 2501.67 76.54 o
3 9 3 44980.99 46987.93 370.20 o
6 9 3 3100.81 2633.52 137.84 o
-14 10 3 18172.92 18528.66 228.22 o
-11 10 3 28610.28 29189.63 283.45 o
-8 10 3 48716.25 49433.66 372.53 o
-5 10 3 30208.68 30576.48 229.31 o
-2 10 3 13957.68 13645.70 163.55 o
1 10 3 6902.96 6609.44 134.80 o
4 10 3 15151.47 15204.87 229.12 o
-13 11 3 47456.63 50086.56 439.83 o
-10 11 3 19375.93 19758.33 246.27 o
-7 11 3 54435.20 57299.91 440.40 o
-4 11 3 32773.85 32765.53 269.80 o
-1 11 3 23832.74 24462.23 233.26 o
2 11 3 11869.83 12049.33 210.02 o
-15 12 3 6224.79 6044.46 166.13 o
-12 12 3 8447.12 8264.02 198.27 o
-9 12 3 15931.38 15804.90 231.58 o
-6 12 3 22708.01 23602.04 239.53 o
-3 12 3 18672.04 19274.32 213.90 o
0 12 3 21253.08 21804.80 269.93 o
3 12 3 19770.20 21903.71 385.25 o
-14 13 3 9628.53 9573.48 165.44 o
-11 13 3 491.98 413.73 77.75 o
-8 13 3 23183.72 24287.98 284.62 o
-5 13 3 3177.74 2935.31 96.85 o
-2 13 3 28585.61 31035.86 298.75 o
1 13 3 7594.92 7954.17 147.28 o
-13 14 3 5017.90 4899.68 116.08 o
-10 14 3 5215.87 5182.54 143.08 o
-7 14 3 9319.21 9086.82 181.39 o
-4 14 3 12559.28 12495.13 160.28 o
-1 14 3 5259.52 5059.78 139.20 o
-12 15 3 5334.11 5379.91 164.98 o
-9 15 3 13865.59 14279.02 244.13 o
-6 15 3 3840.18 3850.68 121.23 o
-3 15 3 11682.51 12639.97 247.29 o
-8 16 3 12870.09 13932.53 278.79 o
-1 1 4 17221.74 16151.98 147.62 o
-3 2 4 5024.23 5259.36 77.12 o
0 2 4 3005.50 3299.17 54.04 o
-5 3 4 63.34 95.12 39.45 o
-2 3 4 112166.73 114670.01 826.71 o
1 3 4 37.95 92.65 35.76 o
-7 4 4 14786.44 15742.20 194.85 o
-4 4 4 44922.27 47794.53 414.66 o
-1 4 4 135.45 167.76 34.66 o
2 4 4 2760.77 2545.28 82.69 o
-9 5 4 6981.62 7176.88 96.17 o
-6 5 4 3928.54 4064.18 87.01 o
-3 5 4 10161.16 9505.49 118.26 o
0 5 4 1573.07 1629.23 54.74 o
3 5 4 34107.55 35504.97 279.61 o
-11 6 4 756.37 511.50 55.79 o
-8 6 4 130.48 124.51 40.29 o
-5 6 4 13349.18 14116.70 179.62 o
-2 6 4 76.49 153.99 41.52 o
1 6 4 10714.30 10792.55 160.35 o
4 6 4 3468.69 3175.23 74.35 o
-13 7 4 17777.35 19092.70 247.09 o
-10 7 4 5994.23 5734.56 104.50 o
-7 7 4 2601.39 2552.23 67.18 o
-4 7 4 883.53 887.89 62.63 o
-1 7 4 315.00 173.40 49.90 o
2 7 4 1838.58 1796.94 61.24 o
5 7 4 3191.35 3114.12 85.92 o
-15 8 4 11490.89 12009.29 276.85 o
-12 8 4 3240.24 3308.50 102.18 o
-9 8 4 3403.62 3304.09 79.52 o
-6 8 4 104.30 65.17 41.91 o
-3 8 4 3453.65 3559.99 72.58 o
0 8 4 3330.95 3509.97 85.85 o
3 8 4 397.84 225.30 60.04 o
6 8 4 12.55 111.37 79.42 o
-14 9 4 8283.90 8720.00 144.60 o
-11 9 4 22.09 104.82 61.50 o
-8 9 4 28825.93 29650.84 231.99 o
-5 9 4 118.93 139.94 43.87 o
-2 9 4 12389.76 12043.36 132.18 o
1 9 4 262.45 272.75 58.23 o
4 9 4 341.41 287.92 71.78 o
7 9 4 66.32 85.20 178.62 o
-13 10 4 126.01 90.41 61.42 o
-10 10 4 2048.23 2055.81 81.63 o
-7 10 4 499.01 402.04 63.54 o
-4 10 4 21616.64 21501.71 197.85 o
-1 10 4 338.36 338.10 58.59 o
2 10 4 5331.85 5158.09 132.23 o
5 10 4 9.54 13.53 85.95 o
-15 11 4 245.65 355.95 72.14 o
-12 11 4 28.72 66.34 67.39 o
-9 11 4 2995.73 2862.51 93.14 o
-6 11 4 1204.79 1107.54 67.18 o
-3 11 4 18152.78 18428.06 192.84 o
0 11 4 2164.43 2198.25 88.14 o
3 11 4 3597.94 3525.84 122.36 o
-14 12 4 779.57 709.79 73.70 o
-11 12 4 3047.45 2950.32 134.35 o
-8 12 4 599.77 524.85 74.12 o
-5 12 4 3989.56 3905.31 100.39 o
-2 12 4 1423.37 1343.76 77.43 o
1 12 4 9074.97 9586.54 172.81 o
-13 13 4 2371.78 2321.20 108.13 o
-10 13 4 6.08 65.74 74.01 o
-7 13 4 280.36 189.88 74.25 o
-4 13 4 55.51 85.82 66.25 o
-1 13 4 82.68 -39.91 72.73 o
-12 14 4 258.77 228.00 94.27 o
-9 14 4 3670.04 3785.96 132.61 o
-6 14 4 2478.14 2430.08 107.34 o
-3 14 4 50.73 41.04 50.73 o
-11 15 4 2176.56 2103.68 104.87 o
-8 15 4 2134.90 2194.96 111.46 o
-5 15 4 583.51 527.49 60.92 o
-7 16 4 41.94 69.98 92.06 o
0 1 5 77464.20 80535.46 556.85 o
-2 2 5 529.79 579.30 40.05 o
1 2 5 3076.04 2838.61 59.73 o
-4 3 5 5968.23 5565.54 91.77 o
-1 3 5 722.09 924.00 38.28 o
2 3 5 10622.29 10652.87 143.48 o
-6 4 5 44628.74 46231.35 391.24 o
-3 4 5 1592.69 1431.36 49.35 o
0 4 5 9206.70 10170.49 150.43 o
3 4 5 2210.02 2156.48 79.04 o
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-5 5 5 25029.84 25178.67 276.98 o
-2 5 5 5108.10 5756.78 97.04 o
1 5 5 1531.62 1344.99 65.70 o
4 5 5 1481.49 1386.30 55.50 o
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-7 6 5 8535.73 7759.88 112.43 o
-4 6 5 57.69 94.32 49.09 o
-1 6 5 37542.43 37615.88 329.07 o
2 6 5 57.57 23.90 40.18 o
5 6 5 9956.44 9891.68 137.51 o
-12 7 5 418.38 193.96 64.90 o
-9 7 5 390.51 336.92 49.22 o
-6 7 5 9524.17 9611.41 118.79 o
-3 7 5 1434.79 1498.93 75.95 o
0 7 5 5584.33 5559.59 92.56 o
3 7 5 3222.86 2841.86 80.68 o
6 7 5 4315.95 3964.14 125.91 o
-14 8 5 66.18 25.27 77.05 o
-11 8 5 3177.42 2871.79 98.18 o
-8 8 5 214.29 222.94 51.44 o
-5 8 5 2133.80 1881.29 57.55 o
-2 8 5 3138.41 2938.42 68.15 o
1 8 5 483.76 371.26 54.18 o
4 8 5 7945.16 7711.84 144.82 o
7 8 5 1040.35 1010.40 89.27 o
-13 9 5 23.39 2.76 63.85 o
-10 9 5 9651.56 9415.76 148.29 o
-7 9 5 665.26 435.86 57.38 o
-4 9 5 201.56 165.33 44.77 o
-1 9 5 91.09 121.57 54.34 o
2 9 5 2881.39 2882.06 100.23 o
5 9 5 102.54 198.97 100.45 o
-15 10 5 20.35 60.55 92.36 o
-12 10 5 8001.63 8023.65 157.12 o
-9 10 5 883.20 598.40 76.61 o
-6 10 5 2118.04 1950.88 73.55 o
-3 10 5 539.59 380.37 48.36 o
0 10 5 19.14 11.41 66.24 o
3 10 5 633.82 516.19 68.68 o
-14 11 5 2048.26 1786.19 97.68 o
-11 11 5 627.47 605.43 78.76 o
-8 11 5 10691.44 10877.56 170.85 o
-5 11 5 1096.05 995.13 71.40 o
-2 11 5 3603.74 3652.46 110.00 o
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