#------------------------------------------------------------------------------
#$Date: 2021-07-28 08:23:42 +0300 (Wed, 28 Jul 2021) $
#$Revision: 267783 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108851.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_2108851
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   29.3831
_cell_length_b                   79.1634
_cell_length_c                   3.9713
_exptl_crystal_F_000             6912.00
_reflns_d_resolution_high        0.8107
_cod_data_source_file            lo5092124TBB_200Ksup6.hkl
_cod_data_source_block           124TBB_200K
_shelx_title                     ' 124tbb_200k in Fdd2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2561.01
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
8 0 -4 45566.06 34679.14 23272.01 o
12 0 -4 3656.76 18818.14 17982.58 o
16 0 -4 9801.87 712.04 8544.45 o
20 0 -4 42720.58 57355.36 33356.79 o
6 2 -4 3515.76 0.00 2873.69 o
8 2 -4 3333.83 0.00 8739.80 o
10 2 -4 4653.89 1530.58 8555.35 o
12 2 -4 11244.26 18293.77 11965.43 o
14 2 -4 7028.19 6956.50 7284.12 o
16 2 -4 8921.54 1431.33 10175.60 o
18 2 -4 1916.65 0.00 10432.67 o
20 2 -4 3754.95 0.00 11327.21 o
4 4 -4 26038.30 30653.95 20961.52 o
6 4 -4 6769.40 2050.25 7790.58 o
8 4 -4 24583.83 17295.55 17274.18 o
10 4 -4 6797.46 1433.86 6486.94 o
12 4 -4 3169.64 9074.19 9338.79 o
14 4 -4 9534.67 0.00 6006.18 o
16 4 -4 1238.23 97.18 10487.76 o
18 4 -4 553.95 14907.19 11883.26 o
20 4 -4 2936.53 0.00 10295.48 o
4 6 -4 5693.34 0.00 5986.93 o
6 6 -4 85043.33 85575.30 34882.58 o
8 6 -4 13144.19 27642.28 15202.49 o
10 6 -4 6820.50 2341.78 8352.23 o
12 6 -4 16070.28 20999.60 12812.75 o
14 6 -4 20204.52 12242.01 8875.73 o
16 6 -4 1052.39 0.00 10343.75 o
18 6 -4 7198.66 7791.22 8304.68 o
20 6 -4 2187.47 0.00 7874.62 o
4 8 -4 16287.39 6786.16 5783.49 o
6 8 -4 8782.04 12213.62 12264.49 o
8 8 -4 8799.03 9738.05 9153.43 o
10 8 -4 6638.52 1311.98 10110.21 o
12 8 -4 4483.90 859.98 8001.45 o
14 8 -4 35186.87 37311.82 22400.12 o
16 8 -4 3940.61 0.00 4073.98 o
18 8 -4 880.73 1958.82 8722.46 o
20 8 -4 5347.33 0.00 4119.65 o
4 10 -4 10254.84 13935.59 12496.99 o
6 10 -4 13993.31 27667.75 18803.61 o
8 10 -4 4965.03 9670.45 9138.32 o
10 10 -4 22376.88 38599.62 16884.74 o
12 10 -4 10069.68 8901.97 12701.74 o
14 10 -4 6426.88 5570.96 6672.97 o
16 10 -4 12957.88 21411.99 19864.40 o
18 10 -4 3027.65 1318.55 8606.79 o
20 10 -4 14672.17 13759.77 11958.16 o
6 12 -4 10734.82 5383.88 8355.54 o
8 12 -4 16157.53 24165.69 17997.12 o
10 12 -4 12124.89 21.83 5765.33 o
12 12 -4 34904.94 32755.49 16117.64 o
14 12 -4 4018.24 3490.01 1322.36 o
16 12 -4 20100.64 23957.38 14208.26 o
18 12 -4 11468.64 0.00 12711.33 o
20 12 -4 93.01 0.00 5140.09 o
8 14 -4 7015.99 9801.42 13521.45 o
10 14 -4 5202.16 1512.21 3883.37 o
12 14 -4 6269.74 2890.45 7356.51 o
14 14 -4 566.12 769.85 8428.20 o
16 14 -4 804.49 0.00 8518.34 o
18 14 -4 12269.65 19870.11 14248.93 o
20 14 -4 1159.37 412.55 6442.75 o
8 16 -4 2182.89 7890.54 10847.68 o
10 16 -4 19291.74 16998.96 13266.00 o
12 16 -4 4078.81 4897.49 9441.76 o
14 16 -4 14158.53 10765.47 8256.14 o
16 16 -4 8435.88 5372.29 7731.70 o
18 16 -4 3464.08 4621.95 7608.39 o
20 16 -4 6672.43 5990.22 16547.61 o
10 18 -4 5036.01 11784.95 14509.58 o
12 18 -4 6163.77 4933.68 6997.28 o
14 18 -4 35164.82 54702.70 21312.53 o
16 18 -4 14220.98 361.96 5507.39 o
18 18 -4 1910.88 0.00 4428.38 o
0 20 -4 4416.43 0.00 5979.66 o
10 20 -4 204.74 6953.27 9401.80 o
12 20 -4 19213.56 15380.77 11561.66 o
14 20 -4 14680.42 19599.99 15465.02 o
16 20 -4 2719.02 6651.43 3701.18 o
18 20 -4 16236.35 24718.83 14950.34 o
12 22 -4 28958.51 24253.92 13255.62 o
14 22 -4 247.20 0.00 9459.93 o
16 22 -4 1571.33 0.00 7225.73 o
18 22 -4 5197.30 3353.03 5975.23 o
0 24 -4 55796.49 87449.85 25982.11 o
2 24 -4 27821.07 22240.28 12075.58 o
12 24 -4 6816.72 21628.06 13172.73 o
14 24 -4 3155.37 0.00 5601.85 o
16 24 -4 600.87 6776.37 6829.75 o
18 24 -4 2682.11 0.00 9143.09 o
2 26 -4 19724.54 43899.30 18847.20 o
14 26 -4 1566.43 0.00 7726.36 o
16 26 -4 2389.61 1211.80 14887.40 o
18 26 -4 4168.13 4607.27 7533.86 o
0 28 -4 22644.33 31133.48 13063.71 o
2 28 -4 5857.28 4482.93 5136.84 o
4 28 -4 8258.97 22392.86 14444.19 o
14 28 -4 7497.49 7378.69 8308.72 o
16 28 -4 5230.09 1912.12 5326.84 o
18 28 -4 6068.44 5100.97 3123.73 o
2 30 -4 9070.99 16754.68 10978.46 o
4 30 -4 45222.27 57239.11 21019.64 o
14 30 -4 2705.97 0.00 5437.45 o
16 30 -4 7756.39 0.00 9570.79 o
0 32 -4 29542.06 41966.63 17437.66 o
4 32 -4 3871.82 15301.54 9401.80 o
6 32 -4 2443.75 13230.82 12388.00 o
16 32 -4 577.07 860.93 5660.95 o
2 34 -4 3900.98 2190.09 6219.43 o
4 34 -4 10937.99 27871.19 14829.27 o
6 34 -4 20437.95 34403.04 16703.82 o
16 34 -4 2129.20 2125.77 12155.50 o
0 36 -4 70722.09 85480.85 27602.36 o
2 36 -4 25628.53 26897.65 10597.58 o
4 36 -4 10930.64 27849.39 14742.09 o
6 36 -4 7870.00 12351.67 12293.55 o
8 36 -4 39386.12 61482.28 23489.98 o
16 36 -4 6073.16 7683.37 18483.92 o
2 38 -4 17834.69 24446.33 9795.90 o
4 38 -4 2736.64 7076.78 11777.68 o
6 38 -4 2936.84 12613.24 11821.28 o
8 38 -4 6313.91 20496.51 11683.23 o
0 40 -4 23928.39 28227.21 15483.18 o
2 40 -4 1748.85 2062.36 18502.08 o
6 40 -4 4816.35 14589.51 12598.71 o
8 40 -4 11574.19 13724.89 13376.13 o
10 40 -4 1157.82 0.00 6401.07 o
2 42 -4 9086.37 8912.36 4628.46 o
4 42 -4 5092.59 7287.49 9954.00 o
6 42 -4 8677.05 19486.58 13971.92 o
8 42 -4 4483.75 23083.10 16267.88 o
10 42 -4 7363.16 24935.85 15425.06 o
0 44 -4 5371.85 10760.49 11181.90 o
2 44 -4 4143.75 6165.72 3219.15 o
4 44 -4 15829.90 26093.75 10472.68 o
6 44 -4 48.69 0.00 11516.12 o
8 44 -4 10960.97 47510.35 21557.30 o
12 44 -4 416.50 2325.02 5107.78 o
2 46 -4 15841.92 37576.31 12451.63 o
4 46 -4 1933.50 5923.79 4606.45 o
6 46 -4 1226.35 0.00 7200.30 o
8 46 -4 6082.21 42656.87 21688.09 o
10 46 -4 2015.36 0.00 13259.89 o
12 46 -4 5193.14 0.00 8813.28 o
0 48 -4 50969.64 77081.71 27050.16 o
2 48 -4 7875.70 19702.79 11904.83 o
4 48 -4 405.86 0.00 3411.24 o
6 48 -4 1970.63 20845.27 14168.09 o
8 48 -4 15127.78 17750.08 16217.02 o
10 48 -4 4497.17 14051.85 12736.76 o
2 50 -4 1766.19 3229.90 5901.36 o
4 50 -4 516.55 7460.61 8657.07 o
6 50 -4 1293.92 23526.31 12315.34 o
8 50 -4 9984.82 24340.06 16311.48 o
0 52 -4 9373.01 2499.40 2339.55 o
2 52 -4 1990.47 9841.74 7086.62 o
4 52 -4 5773.34 10730.17 6499.02 o
6 52 -4 2596.78 5914.27 9387.27 o
8 52 -4 16971.97 55800.50 22908.72 o
2 54 -4 4551.94 14778.57 9320.84 o
4 54 -4 27062.93 31948.20 12353.24 o
6 54 -4 12795.85 19122.43 9652.23 o
0 56 -4 13803.25 26076.56 16180.69 o
2 56 -4 77.37 709.51 11534.28 o
3 1 -3 78379.44 76751.07 9548.04 o
5 1 -3 1793.27 0.00 1223.29 o
7 1 -3 96929.45 94966.98 15334.28 o
9 1 -3 92894.55 82493.67 22091.42 o
11 1 -3 37990.58 34340.11 14121.06 o
13 1 -3 85398.28 94787.15 23715.38 o
15 1 -3 640.09 2133.33 11839.44 o
17 1 -3 6916.22 9875.56 8943.91 o
19 1 -3 17188.19 20278.75 11356.75 o
21 1 -3 10826.80 25670.82 15220.49 o
23 1 -3 10589.94 17629.52 11928.27 o
25 1 -3 21528.17 26810.52 13049.42 o
27 1 -3 6111.29 4040.81 4865.71 o
1 3 -3 36195.66 30115.21 9737.43 o
3 3 -3 11114.51 12658.59 5266.12 o
5 3 -3 21602.02 22681.29 4702.64 o
7 3 -3 7467.94 3549.38 4292.46 o
9 3 -3 19101.18 13268.85 8550.06 o
11 3 -3 75428.65 50237.57 17382.96 o
13 3 -3 39737.19 30844.39 14683.46 o
15 3 -3 13900.82 11469.11 8279.35 o
17 3 -3 5308.93 810.61 4369.02 o
19 3 -3 13837.74 14883.23 10580.61 o
21 3 -3 19782.48 20922.47 14574.97 o
23 3 -3 36373.36 39356.39 17189.68 o
25 3 -3 46675.69 73845.45 23953.14 o
27 3 -3 8111.75 6886.93 9108.96 o
1 5 -3 16892.98 6981.14 8314.66 o
3 5 -3 46423.47 44491.50 9327.35 o
5 5 -3 62408.61 60985.75 8030.46 o
7 5 -3 112245.48 123666.88 17281.34 o
9 5 -3 42782.66 42155.54 15412.00 o
11 5 -3 37338.96 33011.34 14034.39 o
13 5 -3 95440.95 99895.20 25611.56 o
15 5 -3 45087.50 31982.06 15146.80 o
17 5 -3 8694.41 7394.28 5946.97 o
19 5 -3 25721.51 32585.86 13633.94 o
21 5 -3 16.34 8484.75 7422.90 o
23 5 -3 9127.41 15904.37 9800.26 o
25 5 -3 7944.31 6587.15 5198.60 o
27 5 -3 5061.05 19182.36 13047.17 o
1 7 -3 110900.38 106179.75 15934.93 o
3 7 -3 197613.97 213449.05 27580.97 o
5 7 -3 223081.56 218452.23 27421.47 o
7 7 -3 60677.01 60197.80 9262.13 o
9 7 -3 14536.46 11291.75 7957.99 o
11 7 -3 3906.55 1044.80 4320.17 o
13 7 -3 75790.34 74413.39 21199.43 o
15 7 -3 80682.94 77782.96 22754.09 o
17 7 -3 15986.78 13530.72 8365.54 o
19 7 -3 6519.68 2170.33 4582.17 o
21 7 -3 67171.69 77680.51 23380.45 o
23 7 -3 1725.54 3587.13 3348.25 o
25 7 -3 2904.52 1224.22 10615.17 o
27 7 -3 14158.31 9162.19 7992.02 o
1 9 -3 4235.59 580.12 2711.22 o
3 9 -3 8944.88 17004.52 6350.36 o
5 9 -3 6920.09 19037.97 5319.74 o
7 9 -3 27743.83 27545.21 6680.56 o
9 9 -3 3160.55 2428.12 4233.02 o
11 9 -3 20127.92 22376.73 12249.79 o
13 9 -3 32979.16 51991.61 17640.51 o
15 9 -3 43309.53 49901.78 18681.67 o
17 9 -3 37498.70 48189.65 17956.17 o
19 9 -3 32157.15 22936.08 12615.91 o
21 9 -3 2755.76 8737.36 6499.16 o
23 9 -3 9912.03 1690.59 10945.76 o
25 9 -3 14296.72 12276.14 5615.48 o
27 9 -3 1239.62 2779.84 4874.62 o
1 11 -3 237436.66 261041.73 50234.98 o
3 11 -3 44307.31 56023.45 10490.67 o
5 11 -3 143197.62 133161.91 21777.65 o
7 11 -3 50643.81 51760.55 8695.03 o
9 11 -3 70264.02 68198.51 13122.73 o
11 11 -3 106181.20 116252.53 26203.45 o
13 11 -3 7531.27 3784.58 7414.64 o
15 11 -3 7907.85 7942.39 7509.49 o
17 11 -3 63508.24 65551.87 20715.47 o
19 11 -3 14002.29 12622.24 9402.38 o
21 11 -3 15028.38 22772.38 12541.81 o
23 11 -3 10333.06 9281.93 6223.87 o
25 11 -3 15288.94 13113.14 11034.61 o
27 11 -3 1688.27 0.00 12133.70 o
1 13 -3 7114.28 9147.50 10716.89 o
3 13 -3 9103.85 13453.58 5110.81 o
5 13 -3 18764.05 16714.55 5062.67 o
7 13 -3 441.73 3418.30 2277.80 o
9 13 -3 17725.48 22136.52 11250.16 o
11 13 -3 63566.84 74788.79 14631.69 o
13 13 -3 35501.39 42559.61 16011.36 o
15 13 -3 62057.72 85320.95 22529.69 o
17 13 -3 8266.47 7283.06 9180.20 o
19 13 -3 30087.03 44565.02 17977.00 o
21 13 -3 30309.63 23851.69 12746.90 o
23 13 -3 2439.77 0.00 7917.21 o
25 13 -3 2672.80 6109.19 6195.85 o
27 13 -3 12257.47 13134.62 8564.61 o
1 15 -3 390.74 0.00 6604.51 o
3 15 -3 7310.71 3154.10 2780.98 o
5 15 -3 29901.15 38276.43 7211.28 o
7 15 -3 46299.20 54353.67 8869.61 o
9 15 -3 33470.64 33235.42 9399.12 o
11 15 -3 10193.87 11600.68 10240.99 o
13 15 -3 22078.36 23045.83 12010.25 o
15 15 -3 30768.54 32605.11 14658.33 o
17 15 -3 42423.72 37131.46 14433.02 o
19 15 -3 23706.31 24357.03 11933.59 o
21 15 -3 12271.09 16991.05 10209.27 o
23 15 -3 10096.46 13801.10 10284.58 o
25 15 -3 12039.09 23632.27 13678.64 o
27 15 -3 27966.65 17407.18 12155.50 o
1 17 -3 2520.55 10142.90 13426.99 o
3 17 -3 2918.33 11063.76 5710.60 o
5 17 -3 14207.86 19111.48 5530.28 o
7 17 -3 47694.91 51838.43 8445.68 o
9 17 -3 4488.75 5201.02 4499.03 o
11 17 -3 42037.59 48415.30 13733.54 o
13 17 -3 46078.11 51560.15 12740.72 o
15 17 -3 26878.83 25237.76 13218.94 o
17 17 -3 35074.61 15660.88 13775.75 o
19 17 -3 5951.76 11039.94 7742.48 o
21 17 -3 8585.81 14563.74 11032.59 o
23 17 -3 10682.83 15250.68 14146.30 o
25 17 -3 562.44 19522.62 12049.86 o
27 17 -3 1812.38 0.00 11541.55 o
3 19 -3 154037.16 197849.31 31780.13 o
5 19 -3 253678.88 279341.47 20011.35 o
7 19 -3 177503.42 206343.00 19184.32 o
9 19 -3 23223.02 35564.59 10338.40 o
11 19 -3 7134.34 2968.69 8915.00 o
13 19 -3 89492.56 108048.45 25800.47 o
15 19 -3 56772.44 55280.72 17530.13 o
17 19 -3 2518.89 6131.18 5620.93 o
19 19 -3 36427.10 29410.27 12989.28 o
21 19 -3 28086.98 23716.12 13484.01 o
23 19 -3 179.14 3504.67 4215.86 o
25 19 -3 885.47 7780.41 9009.16 o
27 19 -3 10150.33 13871.26 9373.35 o
3 21 -3 16192.80 22742.65 9338.04 o
5 21 -3 50632.00 40959.70 9747.93 o
7 21 -3 228.53 9036.13 6874.70 o
9 21 -3 17683.89 9728.49 7939.40 o
11 21 -3 21207.58 9151.95 6818.51 o
13 21 -3 10424.85 26274.20 11338.14 o
15 21 -3 8674.02 8091.88 5289.54 o
17 21 -3 47105.71 56770.25 18707.35 o
19 21 -3 74889.55 88780.01 23339.47 o
21 21 -3 16701.35 14034.05 9986.13 o
23 21 -3 2462.28 2624.77 12275.38 o
25 21 -3 2710.75 1286.50 5467.43 o
27 21 -3 3913.00 6357.36 4853.48 o
3 23 -3 150548.14 169554.16 24387.74 o
5 23 -3 5109.55 614.49 5184.59 o
7 23 -3 233196.22 264171.66 32024.12 o
9 23 -3 73072.50 77233.65 15479.25 o
11 23 -3 45893.88 49981.31 17612.03 o
13 23 -3 55583.20 59471.38 18120.63 o
15 23 -3 21032.20 25839.53 9307.00 o
17 23 -3 23478.37 18900.03 10901.32 o
19 23 -3 60192.78 56116.30 19953.33 o
21 23 -3 2576.40 6078.53 4515.63 o
23 23 -3 32451.26 46507.69 18836.30 o
25 23 -3 11408.62 19577.92 10600.04 o
27 23 -3 2241.47 1987.29 1737.62 o
3 25 -3 29071.79 30519.32 9522.37 o
5 25 -3 13610.04 5893.80 5367.40 o
7 25 -3 46437.20 29626.46 25964.53 o
9 25 -3 99463.57 105490.09 20670.80 o
11 25 -3 15061.72 21008.84 9896.23 o
13 25 -3 10519.86 7126.59 5934.55 o
15 25 -3 5006.91 7674.17 5445.66 o
17 25 -3 26102.15 31699.26 10738.88 o
19 25 -3 25636.48 22623.16 11952.94 o
21 25 -3 17660.75 12443.76 14767.52 o
23 25 -3 5874.69 19036.11 18411.26 o
25 25 -3 863.65 1492.10 4697.27 o
27 25 -3 1489.24 7257.33 7370.47 o
1 27 -3 53787.15 86468.98 21644.49 o
3 27 -3 14101.27 22719.81 11588.78 o
5 27 -3 2016.68 0.00 2754.12 o
7 27 -3 29839.17 19374.87 6210.74 o
9 27 -3 10782.27 16300.65 8111.64 o
11 27 -3 14058.45 14688.19 8079.73 o
13 27 -3 24118.56 26784.59 10595.53 o
15 27 -3 4225.27 638.96 7094.95 o
17 27 -3 11027.34 7121.43 5400.65 o
19 27 -3 18078.33 10686.15 7650.31 o
21 27 -3 31684.68 41774.61 16657.45 o
23 27 -3 18823.16 21024.72 14353.37 o
25 27 -3 11869.16 15648.68 10373.51 o
1 29 -3 23048.09 22465.52 11465.26 o
3 29 -3 22396.34 35877.98 15243.42 o
5 29 -3 114045.31 102159.88 22613.38 o
7 29 -3 13175.22 23553.78 9626.25 o
9 29 -3 27313.52 31843.26 11100.00 o
11 29 -3 24787.34 21326.80 11512.49 o
13 29 -3 8451.01 7952.47 6690.75 o
15 29 -3 30793.77 39310.69 22559.97 o
17 29 -3 15284.24 18781.06 8339.71 o
19 29 -3 4955.75 1177.83 4419.67 o
21 29 -3 14239.44 2557.60 3506.99 o
23 29 -3 102.30 0.00 6394.66 o
25 29 -3 13039.91 2217.00 6272.87 o
1 31 -3 89881.80 102482.57 24797.80 o
3 31 -3 23950.82 26496.67 13252.62 o
5 31 -3 42077.15 37443.83 11733.77 o
7 31 -3 113610.34 114976.98 20650.29 o
9 31 -3 1025.74 2274.16 3342.22 o
11 31 -3 56392.61 79987.47 25110.23 o
13 31 -3 67584.24 71517.13 18087.16 o
15 31 -3 28841.84 37101.91 13334.59 o
17 31 -3 9226.97 14260.33 7665.06 o
19 31 -3 26095.50 22473.30 9080.52 o
21 31 -3 136.99 0.00 7740.97 o
23 31 -3 14062.35 17946.64 12281.32 o
25 31 -3 7442.45 9538.33 9225.46 o
1 33 -3 15023.46 33443.97 14909.20 o
3 33 -3 9379.08 28307.13 13666.76 o
5 33 -3 3107.79 3027.11 3816.06 o
7 33 -3 3553.72 15589.12 7529.16 o
9 33 -3 46933.71 34167.36 11503.04 o
11 33 -3 66118.34 74427.83 34112.42 o
13 33 -3 34452.86 29017.86 11543.17 o
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