#------------------------------------------------------------------------------
#$Date: 2021-07-28 08:23:42 +0300 (Wed, 28 Jul 2021) $
#$Revision: 267783 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/88/2108852.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_2108852
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   29.3126
_cell_length_b                   78.6445
_cell_length_c                   3.9320
_exptl_crystal_F_000             6912.00
_reflns_d_resolution_high        0.8107
_cod_data_source_file            lo5092124TBB_100Ksup7.hkl
_cod_data_source_block           124TBB_100K
_shelx_title                     ' 124tbb_100k in Fdd2'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            2612.16
_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 196464.33 135576.03 52233.66 o
12 0 -4 19551.94 26478.56 15337.31 o
16 0 -4 27014.77 42322.29 39066.73 o
20 0 -4 201208.30 255814.77 111701.91 o
8 2 -4 10172.18 0.00 17543.52 o
10 2 -4 15450.33 13442.44 10349.47 o
12 2 -4 54205.35 48384.68 22018.74 o
14 2 -4 28406.62 17520.16 15226.24 o
16 2 -4 30381.62 52758.19 29594.71 o
18 2 -4 7813.21 0.00 27670.19 o
20 2 -4 12052.61 7241.12 19967.44 o
6 4 -4 19257.77 4340.75 9911.37 o
8 4 -4 96456.53 71251.89 27165.85 o
10 4 -4 20493.14 7314.72 6230.48 o
12 4 -4 10188.74 1910.04 8790.01 o
14 4 -4 43591.84 32735.77 18182.60 o
16 4 -4 5954.52 0.00 15613.79 o
18 4 -4 1961.31 0.00 24396.51 o
20 4 -4 20938.25 21616.35 14752.76 o
6 6 -4 275421.97 252052.78 67209.24 o
8 6 -4 34841.80 34798.33 25321.03 o
10 6 -4 14056.04 0.00 11738.55 o
12 6 -4 54708.41 49379.05 25577.49 o
14 6 -4 79081.86 61600.45 29339.99 o
16 6 -4 6553.80 0.00 11322.12 o
18 6 -4 19552.85 15740.75 10329.63 o
20 6 -4 3765.58 0.00 6185.57 o
6 8 -4 33572.02 59468.25 31542.77 o
8 8 -4 33946.53 14975.58 18448.18 o
10 8 -4 31478.93 2400.11 13673.36 o
12 8 -4 24288.31 37352.19 21774.64 o
14 8 -4 143024.62 105554.75 39726.71 o
16 8 -4 17570.26 29660.42 21024.79 o
18 8 -4 2508.36 0.00 41671.18 o
20 8 -4 32229.16 11341.90 22535.72 o
4 10 -4 45966.11 35304.75 22210.16 o
6 10 -4 40362.93 28793.63 22933.62 o
8 10 -4 14548.49 12805.21 10924.22 o
10 10 -4 81981.12 60822.61 26265.69 o
12 10 -4 36298.16 27599.82 17733.30 o
14 10 -4 32193.31 12621.85 25357.21 o
16 10 -4 51274.40 27196.76 26876.47 o
18 10 -4 11364.22 0.00 31470.42 o
20 10 -4 70795.11 0.00 33568.45 o
6 12 -4 36963.55 0.00 13745.70 o
8 12 -4 56702.75 41309.45 26478.56 o
10 12 -4 36647.03 24814.61 19243.98 o
12 12 -4 126633.07 101977.25 34908.68 o
14 12 -4 11297.59 3359.05 16603.36 o
16 12 -4 102593.84 102829.11 38542.40 o
18 12 -4 36611.09 6903.63 37402.78 o
8 14 -4 24705.21 24235.84 13311.63 o
10 14 -4 23434.71 14686.20 15337.31 o
12 14 -4 11326.02 29878.82 31253.39 o
14 14 -4 3134.85 0.00 12552.00 o
16 14 -4 4413.27 7797.27 21124.97 o
18 14 -4 45911.63 41709.37 21844.14 o
8 16 -4 7189.11 18882.25 18231.14 o
10 16 -4 60811.92 92674.98 45071.43 o
12 16 -4 14053.45 9115.57 16567.19 o
14 16 -4 45754.55 8040.96 11464.46 o
16 16 -4 41094.82 9344.25 38343.28 o
18 16 -4 13401.54 13186.81 23657.08 o
10 18 -4 13260.06 5860.01 5208.90 o
12 18 -4 24405.88 10851.87 5932.36 o
14 18 -4 143045.97 116371.75 38222.18 o
16 18 -4 39986.43 40623.32 24362.58 o
18 18 -4 22722.17 22510.07 21711.01 o
10 20 -4 1630.79 18231.14 26333.88 o
12 20 -4 70291.23 27997.82 20473.86 o
14 20 -4 49292.89 11371.04 36570.80 o
16 20 -4 10798.35 14216.97 26731.78 o
18 20 -4 82618.55 82471.07 37377.91 o
12 22 -4 111498.42 102224.62 47097.12 o
14 22 -4 4502.58 4124.15 21124.97 o
16 22 -4 4038.93 0.00 13709.53 o
18 22 -4 26308.75 24772.77 59142.70 o
0 24 -4 188877.41 233025.83 41598.84 o
12 24 -4 32057.69 55344.54 34508.95 o
14 24 -4 14823.29 2242.72 4340.75 o
16 24 -4 2600.40 14252.12 29878.82 o
18 24 -4 10102.14 0.00 46156.62 o
2 26 -4 68832.73 64894.19 24018.81 o
16 26 -4 13668.44 8746.06 14613.85 o
18 26 -4 28751.81 28359.55 31976.85 o
0 28 -4 66598.47 100633.01 28214.86 o
2 28 -4 19513.38 26545.74 11437.08 o
14 28 -4 36767.34 20401.52 14686.20 o
16 28 -4 19024.07 29287.83 18894.03 o
2 30 -4 25167.58 36017.16 12440.43 o
4 30 -4 120290.84 145993.83 34798.33 o
14 30 -4 7456.24 0.00 23584.73 o
16 30 -4 23687.83 10924.22 18375.83 o
0 32 -4 121188.92 195044.28 40368.96 o
2 32 -4 4055.89 15141.55 8517.45 o
4 32 -4 14701.40 18014.11 13166.94 o
2 34 -4 17018.09 26457.42 11600.90 o
4 34 -4 33851.12 38053.89 19533.37 o
6 34 -4 88077.30 155832.86 35232.41 o
16 34 -4 15628.68 52016.63 42901.06 o
0 36 -4 277260.44 344004.31 54693.43 o
2 36 -4 74516.92 90359.75 20991.72 o
4 36 -4 30723.37 24163.50 15988.42 o
6 36 -4 18722.16 34653.64 17797.07 o
2 38 -4 74430.03 100101.16 21507.49 o
4 38 -4 10800.83 15337.31 11647.67 o
6 38 -4 7131.43 506.42 6221.74 o
8 38 -4 32495.48 67209.25 24018.81 o
0 40 -4 102926.25 104033.27 31687.46 o
2 40 -4 3553.64 11052.21 6981.56 o
4 40 -4 39263.82 38907.27 14210.80 o
6 40 -4 21613.28 11502.98 13311.63 o
8 40 -4 40832.57 74443.84 25393.38 o
2 42 -4 53911.37 78045.91 19097.77 o
4 42 -4 19201.05 26505.07 11803.55 o
6 42 -4 39812.54 70681.85 24742.27 o
8 42 -4 19195.37 29661.78 15482.00 o
10 42 -4 22450.84 33496.11 17435.34 o
0 44 -4 20245.13 22354.85 16205.46 o
2 44 -4 10838.37 1419.30 7921.87 o
4 44 -4 67014.63 90983.05 20433.01 o
6 44 -4 1025.77 506.42 5208.90 o
8 44 -4 53676.64 50207.99 23078.31 o
10 44 -4 7108.08 8175.08 10056.07 o
2 46 -4 54796.22 58702.33 17397.61 o
4 46 -4 8909.27 18725.34 10636.08 o
6 46 -4 3379.58 11285.95 13166.94 o
8 46 -4 29002.68 40586.00 20039.79 o
10 46 -4 4690.56 27563.75 16422.50 o
0 48 -4 182302.25 160607.69 41381.80 o
2 48 -4 28730.71 31554.31 11989.09 o
4 48 -4 750.09 386.89 1867.42 o
6 48 -4 10850.07 27346.71 16422.50 o
8 48 -4 78393.09 105624.87 32193.88 o
2 50 -4 6013.46 8686.85 6557.76 o
4 50 -4 7452.63 9775.05 7457.01 o
6 50 -4 11874.40 6702.50 7777.17 o
8 50 -4 37231.72 54187.00 22716.58 o
0 52 -4 27721.50 20473.86 16639.54 o
2 52 -4 11035.66 13456.84 7059.00 o
4 52 -4 27326.02 44272.73 15258.79 o
6 52 -4 16800.73 4841.63 5330.97 o
2 54 -4 21450.05 18076.40 10116.58 o
1 1 -3 68597.64 70175.43 24742.27 o
3 1 -3 160464.53 163742.20 16087.74 o
5 1 -3 2527.67 3470.83 2705.04 o
7 1 -3 182760.95 159343.48 17517.65 o
9 1 -3 181944.61 162483.02 35672.20 o
11 1 -3 74122.10 88515.15 28641.41 o
13 1 -3 205408.91 176515.20 41263.05 o
15 1 -3 2318.39 0.00 15916.08 o
17 1 -3 27309.49 27307.05 20807.13 o
19 1 -3 46679.34 105387.23 41481.00 o
21 1 -3 46090.41 41871.82 27068.05 o
23 1 -3 29576.31 13176.42 23801.77 o
25 1 -3 67670.77 112886.77 49123.44 o
27 1 -3 18840.20 0.00 16011.65 o
1 3 -3 81616.03 63526.99 16998.04 o
3 3 -3 21670.28 36840.81 8040.26 o
5 3 -3 60824.30 64475.18 11106.85 o
7 3 -3 8968.07 9890.76 6298.75 o
9 3 -3 49139.19 21925.54 9694.34 o
11 3 -3 144419.53 98005.66 30201.36 o
13 3 -3 98816.20 112498.38 34116.79 o
15 3 -3 34384.21 39725.18 22369.98 o
17 3 -3 15620.29 16753.07 14775.21 o
19 3 -3 43363.75 42915.68 24875.98 o
21 3 -3 59490.16 93617.60 39740.35 o
23 3 -3 100728.02 149610.05 51090.18 o
25 3 -3 159518.41 221224.48 65665.62 o
27 3 -3 23935.00 0.00 14613.85 o
1 5 -3 46187.76 42646.25 13739.57 o
3 5 -3 84266.59 90950.88 13132.47 o
5 5 -3 119463.00 113864.31 12668.36 o
7 5 -3 241315.16 220956.89 21304.07 o
9 5 -3 87610.45 81635.53 15188.05 o
11 5 -3 83347.67 80754.66 27085.44 o
13 5 -3 209688.11 231813.16 48177.50 o
15 5 -3 109056.06 96155.64 32043.23 o
17 5 -3 20737.73 23612.82 20799.42 o
19 5 -3 68502.72 94930.82 36448.62 o
21 5 -3 443.45 41551.61 28859.71 o
23 5 -3 35646.90 62740.62 37791.67 o
25 5 -3 22496.68 63165.78 37148.46 o
27 5 -3 21912.88 71129.77 38214.66 o
1 7 -3 229856.84 207560.12 44999.09 o
3 7 -3 388204.78 350185.53 26430.21 o
5 7 -3 433167.88 431952.12 28964.15 o
7 7 -3 134232.25 133995.16 13621.69 o
9 7 -3 47453.40 39026.20 9444.79 o
11 7 -3 10133.50 7626.96 5943.35 o
13 7 -3 167984.47 166327.97 38664.88 o
15 7 -3 196919.88 191330.14 45318.86 o
17 7 -3 31811.36 23603.29 20763.24 o
19 7 -3 24012.23 36709.58 23227.49 o
21 7 -3 177351.62 220012.41 58733.34 o
23 7 -3 5662.60 10004.55 13278.84 o
25 7 -3 10383.12 60181.85 37783.50 o
27 7 -3 53334.43 95292.94 43880.57 o
1 9 -3 7738.11 5570.63 7885.69 o
3 9 -3 14183.70 5027.81 5891.54 o
5 9 -3 15262.82 14144.23 6215.33 o
7 9 -3 51578.47 33324.17 7099.22 o
9 9 -3 4553.24 2615.67 6511.25 o
11 9 -3 47642.52 28884.38 17405.85 o
13 9 -3 89334.47 131050.73 36142.57 o
15 9 -3 94363.65 88018.34 33134.38 o
17 9 -3 102458.03 114895.05 38949.37 o
19 9 -3 63911.84 57430.91 24895.75 o
21 9 -3 13342.48 27318.62 20846.45 o
23 9 -3 20685.79 32564.17 22490.17 o
25 9 -3 34658.20 66219.22 39527.93 o
27 9 -3 6128.49 41378.23 32850.46 o
1 11 -3 473108.78 483270.00 72056.41 o
3 11 -3 71682.72 67448.35 12046.57 o
5 11 -3 294274.28 255792.33 19753.77 o
7 11 -3 115231.28 100241.86 12778.89 o
9 11 -3 160422.72 159222.31 20164.20 o
11 11 -3 225341.25 272489.03 49462.89 o
13 11 -3 23941.33 52902.89 22987.50 o
15 11 -3 24839.66 10677.45 12470.58 o
17 11 -3 156641.38 174954.19 45661.51 o
19 11 -3 27923.01 30995.22 20118.84 o
21 11 -3 50661.04 93000.52 37497.50 o
23 11 -3 39800.59 36030.27 20543.55 o
25 11 -3 55369.36 80669.46 40014.13 o
27 11 -3 5026.37 47422.67 38213.68 o
1 13 -3 15240.06 13673.36 18014.10 o
3 13 -3 27883.87 23017.62 7658.41 o
5 13 -3 30315.71 23092.00 6097.91 o
7 13 -3 1980.95 1156.96 2234.80 o
9 13 -3 28979.37 24311.64 8440.62 o
11 13 -3 134151.08 144897.72 37864.92 o
13 13 -3 97356.38 92875.59 29878.82 o
15 13 -3 149805.72 126447.71 35260.47 o
17 13 -3 14423.49 12739.71 11353.57 o
19 13 -3 77900.38 98434.45 36537.80 o
21 13 -3 83143.58 91566.73 35483.75 o
23 13 -3 3561.45 2596.98 9441.13 o
25 13 -3 13628.15 7933.88 8643.85 o
27 13 -3 39416.85 66919.82 38563.54 o
3 15 -3 16642.53 3444.00 5350.78 o
5 15 -3 65302.08 52320.90 8978.28 o
7 15 -3 108425.45 100034.62 11726.55 o
9 15 -3 83843.66 78330.66 14260.35 o
11 15 -3 27882.29 29088.04 10633.01 o
13 15 -3 49830.48 46144.43 23583.80 o
15 15 -3 74229.07 79945.75 28485.45 o
17 15 -3 102181.56 112309.95 37040.27 o
19 15 -3 61525.40 49752.33 20582.38 o
21 15 -3 32632.88 50011.48 26673.51 o
23 15 -3 38902.92 40189.12 26315.86 o
25 15 -3 49249.05 81730.47 38648.12 o
27 15 -3 121687.83 164974.45 57615.58 o
3 17 -3 8045.87 14474.02 6918.65 o
5 17 -3 28174.68 32750.14 8270.83 o
7 17 -3 108665.27 93961.91 11837.76 o
9 17 -3 6590.69 7469.30 10019.89 o
11 17 -3 73749.48 67160.39 17373.75 o
13 17 -3 116162.41 138129.66 22565.42 o
15 17 -3 83305.87 59298.66 26663.12 o
17 17 -3 88179.44 80787.91 32302.40 o
19 17 -3 20096.64 36557.57 17622.01 o
21 17 -3 34261.70 50150.26 31144.87 o
23 17 -3 31723.05 43924.85 23338.65 o
25 17 -3 810.59 6456.74 18567.23 o
27 17 -3 7485.48 0.00 6438.78 o
3 19 -3 294751.44 291408.88 61493.93 o
5 19 -3 491564.31 514155.00 28685.25 o
7 19 -3 383514.94 389638.78 31134.39 o
9 19 -3 67663.55 61627.18 15173.65 o
11 19 -3 10276.17 18225.45 8817.95 o
13 19 -3 189335.70 158025.05 31832.15 o
15 19 -3 122729.72 138942.92 36710.86 o
17 19 -3 3943.04 11053.41 24959.30 o
19 19 -3 97765.03 115431.72 40580.08 o
21 19 -3 84112.58 101741.27 37684.89 o
23 19 -3 3496.74 2160.38 16680.56 o
25 19 -3 2238.15 1001.30 10417.80 o
27 19 -3 45840.35 96448.74 42428.61 o
1 21 -3 5012.58 8392.11 8030.38 o
3 21 -3 28746.76 29661.78 12298.79 o
5 21 -3 97291.83 54933.41 20661.70 o
7 21 -3 1158.01 14108.14 6216.35 o
9 21 -3 42802.81 36835.42 13662.15 o
11 21 -3 38652.71 40287.77 13275.45 o
13 21 -3 24315.91 29807.77 12991.39 o
15 21 -3 28068.31 25078.32 7679.48 o
17 21 -3 102881.77 102726.30 35619.33 o
19 21 -3 215165.53 247458.86 55716.02 o
21 21 -3 51615.04 44720.04 26218.12 o
23 21 -3 1718.31 14731.67 20659.85 o
25 21 -3 7793.13 24618.14 22057.70 o
27 21 -3 12206.17 7496.07 17724.72 o
1 23 -3 446590.03 368023.09 46518.35 o
3 23 -3 286021.97 291915.31 41237.11 o
5 23 -3 13976.60 5660.55 2928.81 o
7 23 -3 525728.12 509104.78 36959.47 o
9 23 -3 143941.59 164125.11 52161.32 o
11 23 -3 82154.87 94178.07 21006.10 o
13 23 -3 142026.17 123830.06 24150.93 o
15 23 -3 55412.91 62667.03 15407.08 o
17 23 -3 44733.04 28012.34 13227.18 o
19 23 -3 161265.81 179570.81 47590.64 o
21 23 -3 9602.28 9576.99 31181.04 o
23 23 -3 93434.26 125969.55 42713.02 o
25 23 -3 40254.72 78926.83 39998.68 o
27 23 -3 7305.87 0.00 18122.62 o
1 25 -3 8220.37 17362.99 11141.25 o
3 25 -3 83802.59 95279.42 23657.08 o
5 25 -3 35862.56 31567.61 11053.79 o
7 25 -3 96171.03 106305.77 21512.69 o
9 25 -3 240576.66 260617.41 33541.29 o
11 25 -3 36097.38 47331.78 14499.66 o
13 25 -3 16521.49 17467.47 10947.59 o
15 25 -3 26324.22 26041.32 11853.25 o
17 25 -3 66147.40 56310.81 16295.62 o
19 25 -3 59511.45 54796.17 26831.08 o
21 25 -3 58570.44 32228.78 16825.02 o
23 25 -3 17273.43 4162.79 14179.78 o
25 25 -3 1401.61 0.00 12986.05 o
1 27 -3 122978.48 117344.89 28070.17 o
3 27 -3 36725.86 31108.70 13673.36 o
5 27 -3 2453.71 1454.64 3971.31 o
7 27 -3 76304.69 82519.89 19533.37 o
9 27 -3 20764.09 31982.79 12093.49 o
11 27 -3 40258.42 41984.28 13811.90 o
13 27 -3 51810.68 44360.02 20401.52 o
15 27 -3 6384.13 490.78 9477.30 o
17 27 -3 29086.55 37998.68 13348.84 o
19 27 -3 52866.79 48932.18 15101.78 o
21 27 -3 89143.89 73263.41 31889.18 o
23 27 -3 72890.04 77174.88 36830.86 o
25 27 -3 25752.39 0.00 18231.14 o
1 29 -3 60476.53 52306.02 18737.56 o
3 29 -3 36303.67 32483.26 14396.81 o
5 29 -3 249119.78 261624.28 26985.08 o
7 29 -3 19176.42 19406.26 8428.29 o
9 29 -3 51783.52 48224.84 15264.29 o
11 29 -3 75399.65 59147.04 17592.30 o
13 29 -3 21508.95 35155.34 14076.88 o
15 29 -3 82764.48 90954.88 21996.40 o
17 29 -3 46522.27 24863.97 11634.93 o
19 29 -3 26180.33 33144.41 13009.26 o
21 29 -3 50874.20 58786.38 30527.23 o
23 29 -3 2322.25 0.00 28648.94 o
25 29 -3 38111.76 40760.00 18668.06 o
1 31 -3 193681.56 268330.59 39790.19 o
3 31 -3 65530.21 76054.05 17073.61 o
5 31 -3 78769.19 44637.36 17290.65 o
7 31 -3 214760.19 230469.59 30714.99 o
9 31 -3 1271.07 0.00 11539.16 o
11 31 -3 137288.28 139801.16 25847.46 o
13 31 -3 167732.39 151185.11 28323.38 o
15 31 -3 80708.56 94499.62 25791.28 o
17 31 -3 33621.17 54928.01 18465.06 o
19 31 -3 83220.96 97568.27 22339.49 o
21 31 -3 190.94 0.00 15981.55 o
23 31 -3 37752.59 35576.70 21587.90 o
25 31 -3 25859.23 15294.19 15303.05 o
1 33 -3 35551.36 36824.02 15626.69 o
3 33 -3 35343.91 36824.02 14975.58 o
5 33 -3 7121.90 7668.65 8030.38 o
7 33 -3 8628.32 22261.12 9380.37 o
9 33 -3 95682.71 72783.16 18752.08 o
11 33 -3 146106.52 180554.42 29195.85 o
13 33 -3 88967.84 98532.06 23429.84 o
15 33 -3 27896.47 20542.49 17073.61 o
17 33 -3 3143.75 14060.73 8536.81 o
19 33 -3 648.02 8917.79 9221.37 o
21 33 -3 48280.96 62340.27 18940.13 o
23 33 -3 174371.28 190715.22 53042.85 o
25 33 -3 63965.86 19448.04 28034.00 o
1 35 -3 244616.67 256755.27 41092.41 o
3 35 -3 14148.50 11430.64 6728.16 o
5 35 -3 21421.43 27202.02 14324.47 o
7 35 -3 77928.31 69494.25 16738.31 o
9 35 -3 143433.72 146352.61 25833.18 o
11 35 -3 368957.88 421285.56 48652.55 o
13 35 -3 30895.58 50186.67 15950.14 o
15 35 -3 120421.91 126293.49 32700.30 o
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