#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/70/2217088.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_2217088_Fobs
loop_
_publ_author_name
'Nelana, Simphiwe M.'
'Kruger, Gert J.'
'Darkwa, James'
_publ_section_title
;
 Dichlorido(3,5-dimethyl-1<i>H</i>-pyrazole)[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(<i>o</i>-tolyl)methanone]palladium(II)
;
_journal_coeditor_code           HB2672
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m206
_journal_page_last               m207
_journal_volume                  64
_journal_year                    2008
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   15.9082
_cell_length_b                   15.4788
_cell_length_c                   16.6018
_exptl_crystal_F_000             1968.00
_reflns_d_resolution_high        0.8107
_[local]_cod_data_source_file    hb2672Isup2.hkl
_[local]_cod_data_source_block   I
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' 6g_jd1_a in Pbca'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            503.54
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 4366.74 4297.07 103.54 o
4 0 0 242010.03 227049.16 4339.76 o
6 0 0 22989.28 23402.67 547.87 o
8 0 0 215856.39 209031.03 4005.10 o
10 0 0 7370.21 6834.00 275.30 o
12 0 0 9821.14 7828.82 248.47 o
14 0 0 9801.37 9307.10 299.22 o
16 0 0 2263.11 1796.03 155.80 o
18 0 0 517.38 266.75 150.62 o
2 1 0 37347.21 38186.38 401.90 o
4 1 0 20358.38 19065.98 276.40 o
6 1 0 7131.02 6824.48 200.54 o
8 1 0 10411.03 10482.15 185.44 o
10 1 0 408.17 476.62 71.57 o
12 1 0 1628.35 1402.34 80.83 o
14 1 0 974.38 1182.62 132.82 o
16 1 0 170.44 113.18 88.27 o
18 1 0 10.16 -55.16 145.76 o
0 2 0 61269.93 65790.52 1433.45 o
2 2 0 4591.14 2653.15 40.46 o
4 2 0 16517.43 18673.87 189.55 o
6 2 0 9929.00 9495.97 193.03 o
8 2 0 32462.89 29425.03 430.21 o
10 2 0 233.42 283.54 53.90 o
12 2 0 2286.38 2454.82 149.54 o
14 2 0 6936.15 7338.30 189.22 o
16 2 0 523.46 512.69 115.86 o
18 2 0 85.69 100.80 114.33 o
2 3 0 24794.55 24776.02 312.44 o
4 3 0 15.97 6.51 17.08 o
6 3 0 35555.63 34010.61 359.80 o
8 3 0 2310.71 2300.17 70.96 o
10 3 0 843.41 756.64 60.75 o
12 3 0 1048.61 1236.10 65.13 o
14 3 0 4116.96 4871.88 129.60 o
16 3 0 345.31 445.63 76.43 o
18 3 0 0.32 -89.60 89.60 o
0 4 0 50061.01 54880.49 1000.07 o
2 4 0 5428.13 4468.55 77.16 o
4 4 0 362.00 274.83 20.96 o
6 4 0 113.34 219.06 26.71 o
8 4 0 17902.21 17767.66 222.57 o
10 4 0 20.06 -34.43 34.43 o
12 4 0 799.77 852.46 67.25 o
14 4 0 1760.88 2177.39 180.10 o
16 4 0 105.73 129.38 77.46 o
18 4 0 3.47 -90.66 90.66 o
2 5 0 40327.98 40119.20 503.24 o
4 5 0 642.56 533.62 30.55 o
6 5 0 56989.55 55013.25 623.11 o
8 5 0 3744.68 4045.26 166.39 o
10 5 0 1481.92 1420.44 57.18 o
12 5 0 2772.09 2928.06 109.27 o
14 5 0 4435.89 4504.03 147.47 o
16 5 0 1146.73 1058.22 101.67 o
18 5 0 19.64 -103.62 107.14 o
0 6 0 47.56 91.62 32.67 o
2 6 0 183.02 352.85 29.46 o
4 6 0 686.76 874.61 42.61 o
6 6 0 198.41 352.51 30.32 o
8 6 0 381.03 740.26 68.26 o
10 6 0 0.75 -8.26 37.95 o
12 6 0 473.00 448.88 66.97 o
14 6 0 110.14 396.72 77.37 o
16 6 0 95.44 -7.02 112.90 o
18 6 0 0.06 -86.63 123.68 o
2 7 0 99798.05 100858.30 1241.28 o
4 7 0 535.76 858.52 42.19 o
6 7 0 79317.86 79324.80 988.65 o
8 7 0 10039.28 9713.80 144.17 o
10 7 0 4946.85 4558.67 98.17 o
12 7 0 1819.60 1703.19 93.89 o
14 7 0 6567.51 7364.40 227.79 o
16 7 0 2426.21 2296.36 146.99 o
18 7 0 87.76 0.02 136.68 o
0 8 0 16518.10 13812.92 248.54 o
2 8 0 53.13 81.48 31.90 o
4 8 0 1134.31 1134.62 56.58 o
6 8 0 5396.17 5156.49 110.82 o
8 8 0 7095.22 7274.23 142.66 o
10 8 0 13.68 -24.05 72.07 o
12 8 0 49.35 91.30 88.64 o
14 8 0 675.33 992.65 119.12 o
16 8 0 770.56 808.70 129.77 o
2 9 0 9452.54 9153.47 147.67 o
4 9 0 297.70 205.16 40.81 o
6 9 0 15772.63 15566.06 232.06 o
8 9 0 4098.68 4058.68 114.05 o
10 9 0 2909.76 3364.24 110.33 o
12 9 0 447.26 435.77 101.86 o
14 9 0 3226.01 4102.46 272.93 o
16 9 0 807.56 798.64 129.15 o
0 10 0 26655.27 25764.87 440.58 o
2 10 0 2146.51 2209.10 92.12 o
4 10 0 2752.51 2554.59 91.47 o
6 10 0 1496.62 1556.62 70.71 o
8 10 0 10978.11 11720.10 199.39 o
10 10 0 12.68 19.67 56.03 o
12 10 0 645.25 756.59 113.15 o
14 10 0 1729.57 1731.23 163.67 o
16 10 0 419.76 443.22 158.75 o
2 11 0 5638.67 6323.49 131.25 o
4 11 0 120.06 18.03 47.20 o
6 11 0 5367.39 5513.95 133.04 o
8 11 0 1830.90 1763.71 82.55 o
10 11 0 11.34 25.36 60.30 o
12 11 0 72.96 129.76 107.27 o
14 11 0 359.80 752.00 155.78 o
16 11 0 239.64 21.83 222.56 o
0 12 0 50171.86 51706.62 1073.12 o
2 12 0 29.94 20.31 49.41 o
4 12 0 8958.23 9216.16 168.39 o
6 12 0 3025.82 2929.36 110.54 o
8 12 0 13359.47 13617.04 228.12 o
10 12 0 808.48 642.69 72.69 o
12 12 0 1509.61 1558.25 160.75 o
14 12 0 1812.14 1685.86 184.95 o
2 13 0 27.60 68.47 61.68 o
4 13 0 248.26 230.43 58.12 o
6 13 0 45.21 12.77 74.41 o
8 13 0 75.90 -12.48 63.16 o
10 13 0 94.25 23.95 79.35 o
12 13 0 129.02 381.21 143.09 o
14 13 0 10.83 321.01 202.52 o
0 14 0 15674.87 15471.16 597.62 o
2 14 0 62.30 -50.97 63.34 o
4 14 0 3595.15 3708.38 140.48 o
6 14 0 1655.76 1590.11 105.67 o
8 14 0 5958.17 6357.11 176.61 o
10 14 0 446.07 335.03 89.26 o
12 14 0 1293.35 1605.01 180.58 o
2 15 0 6395.71 6212.31 173.17 o
4 15 0 197.50 174.54 90.11 o
6 15 0 3372.09 3070.74 201.37 o
8 15 0 10.81 161.72 84.03 o
10 15 0 1420.65 1276.91 129.39 o
12 15 0 299.99 326.31 167.40 o
0 16 0 5797.12 5357.85 477.55 o
2 16 0 116.01 81.42 90.27 o
4 16 0 1489.40 1444.59 117.58 o
6 16 0 5.32 -102.20 159.27 o
8 16 0 2329.15 2648.94 357.83 o
10 16 0 143.22 59.31 148.75 o
2 17 0 2635.12 2128.92 240.82 o
4 17 0 268.44 170.55 106.50 o
6 17 0 2745.67 3000.73 280.11 o
8 17 0 305.67 293.84 116.99 o
0 18 0 652.29 596.39 193.80 o
2 18 0 189.51 63.18 127.50 o
4 18 0 112.58 61.70 126.93 o
6 18 0 4.00 -132.66 132.66 o
1 1 1 75834.77 81213.94 676.10 o
2 1 1 90982.85 98254.23 743.23 o
3 1 1 16911.95 16526.29 147.71 o
4 1 1 1436.01 1356.62 36.19 o
5 1 1 49130.97 50202.02 490.96 o
6 1 1 56454.00 55163.01 540.16 o
7 1 1 13415.04 12665.31 157.41 o
8 1 1 6471.87 6470.08 153.31 o
9 1 1 16976.66 16326.88 186.56 o
10 1 1 1481.24 1489.33 51.43 o
11 1 1 160.16 184.65 39.43 o
12 1 1 562.89 675.48 50.62 o
13 1 1 13726.13 13759.03 183.26 o
14 1 1 4747.16 5029.02 113.80 o
15 1 1 7.87 47.50 55.88 o
16 1 1 735.37 594.98 66.14 o
17 1 1 472.58 463.38 70.78 o
18 1 1 15.34 -63.54 64.87 o
19 1 1 43.05 21.89 71.74 o
0 2 1 54585.04 58334.03 804.00 o
1 2 1 94.37 149.56 8.70 o
2 2 1 401.18 530.00 14.06 o
3 2 1 1441.32 1528.47 27.51 o
4 2 1 7849.39 8971.95 74.58 o
5 2 1 305.36 359.26 15.43 o
6 2 1 3981.70 3790.93 52.70 o
7 2 1 5011.77 5495.17 90.94 o
8 2 1 6893.16 6933.43 99.36 o
9 2 1 47.92 58.26 31.88 o
10 2 1 1225.35 1021.52 45.19 o
11 2 1 157.44 143.84 39.68 o
12 2 1 478.10 582.96 48.56 o
13 2 1 16.46 -33.95 54.20 o
14 2 1 538.89 665.41 60.88 o
15 2 1 1270.70 1544.31 65.09 o
16 2 1 211.08 131.50 55.46 o
17 2 1 4.16 -58.11 58.11 o
18 2 1 61.79 24.80 64.09 o
19 2 1 69.82 154.64 70.66 o
1 3 1 9643.86 9437.83 104.39 o
2 3 1 533.25 673.66 19.12 o
3 3 1 4365.80 4666.38 51.93 o
4 3 1 746.55 750.01 34.00 o
5 3 1 4333.86 4437.37 44.23 o
6 3 1 20182.13 19286.91 156.41 o
7 3 1 1439.65 1314.68 34.51 o
8 3 1 3834.28 3622.83 61.25 o
9 3 1 4826.19 4816.01 76.07 o
10 3 1 239.60 108.22 31.66 o
11 3 1 99.40 -21.51 34.13 o
12 3 1 370.80 461.71 46.83 o
13 3 1 5396.87 5722.33 102.10 o
14 3 1 1262.01 1401.97 60.10 o
15 3 1 5.22 74.60 53.54 o
16 3 1 597.34 523.20 56.74 o
17 3 1 124.89 110.91 57.60 o
18 3 1 14.08 -62.44 62.44 o
19 3 1 4.28 45.57 71.06 o
0 4 1 92325.23 96471.86 1183.80 o
1 4 1 17079.01 18050.16 157.18 o
2 4 1 2739.01 2260.33 36.25 o
3 4 1 877.21 730.36 21.23 o
4 4 1 3675.94 3532.84 45.92 o
5 4 1 2581.15 2370.53 37.08 o
6 4 1 1029.93 1113.95 28.70 o
7 4 1 27181.36 26018.36 208.39 o
8 4 1 17224.28 16621.69 141.98 o
9 4 1 1970.09 1741.24 41.84 o
10 4 1 16.23 -6.86 26.73 o
11 4 1 1139.41 1294.50 46.56 o
12 4 1 667.50 683.49 42.78 o
13 4 1 64.75 30.09 40.72 o
14 4 1 1709.84 1808.20 60.12 o
15 4 1 3462.08 3856.02 93.17 o
16 4 1 111.29 39.09 54.74 o
17 4 1 0.33 -58.33 58.33 o
18 4 1 18.23 -19.98 64.95 o
19 4 1 185.36 300.11 78.08 o
1 5 1 11980.21 11924.40 109.90 o
2 5 1 2086.84 2369.25 43.72 o
3 5 1 1.11 10.49 14.63 o
4 5 1 354.03 292.07 17.89 o
5 5 1 1063.29 979.48 39.00 o
6 5 1 1606.47 1580.21 62.03 o
7 5 1 2016.42 1940.55 41.98 o
8 5 1 1429.39 1242.71 32.74 o
9 5 1 976.53 888.26 48.35 o
10 5 1 86.29 82.62 29.35 o
11 5 1 8.48 -28.23 28.23 o
12 5 1 203.40 185.60 41.18 o
13 5 1 714.41 813.96 49.91 o
14 5 1 126.24 108.10 47.70 o
15 5 1 0.93 -51.07 51.07 o
16 5 1 178.61 106.20 54.97 o
17 5 1 1.54 -63.49 63.49 o
18 5 1 3.99 -42.80 79.82 o
0 6 1 117111.70 119605.97 1465.55 o
1 6 1 48885.52 49884.57 438.22 o
2 6 1 5331.86 4403.48 88.75 o
3 6 1 15878.06 16224.87 155.81 o
4 6 1 2427.14 2188.16 41.70 o
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6 6 1 1769.50 1734.87 48.38 o
7 6 1 50072.32 49400.71 400.05 o
8 6 1 14866.39 13776.33 129.58 o
9 6 1 740.12 792.05 31.88 o
10 6 1 487.33 468.86 35.52 o
11 6 1 3555.39 3445.33 72.29 o
12 6 1 248.68 69.17 46.10 o
13 6 1 0.60 36.53 47.41 o
14 6 1 1871.61 1700.00 65.91 o
15 6 1 5550.00 5400.10 121.16 o
16 6 1 266.24 335.42 73.41 o
17 6 1 45.34 43.20 81.57 o
18 6 1 69.94 -39.38 87.71 o
1 7 1 111.67 162.54 20.25 o
2 7 1 634.00 618.38 35.55 o
3 7 1 4297.83 4560.79 79.72 o
4 7 1 5326.32 4760.66 67.23 o
5 7 1 2371.37 2356.86 54.83 o
6 7 1 613.76 648.53 44.15 o
7 7 1 833.20 903.41 33.21 o
8 7 1 23.81 68.21 25.61 o
9 7 1 99.94 196.97 37.88 o
10 7 1 1.05 -28.42 28.42 o
11 7 1 463.35 450.70 38.76 o
12 7 1 315.88 262.46 55.09 o
13 7 1 220.38 578.16 68.77 o
14 7 1 15.45 103.45 70.52 o
15 7 1 254.82 472.16 77.97 o
16 7 1 6.23 117.37 79.99 o
17 7 1 49.04 -30.93 88.34 o
18 7 1 2.18 -74.74 91.69 o
0 8 1 28384.65 28218.69 368.94 o
1 8 1 19445.32 20068.51 192.40 o
2 8 1 24.59 -6.59 21.51 o
3 8 1 7294.31 7554.51 90.47 o
4 8 1 5905.38 5973.65 79.64 o
5 8 1 3155.55 3378.49 84.41 o
6 8 1 1147.02 1256.97 40.57 o
7 8 1 28712.99 28927.07 274.93 o
8 8 1 8761.72 8878.95 121.71 o
9 8 1 503.85 557.18 35.74 o
10 8 1 141.45 91.09 36.71 o
11 8 1 2383.38 2499.46 84.78 o
12 8 1 2657.88 2951.90 115.12 o
13 8 1 44.53 80.93 68.28 o
14 8 1 1755.54 1851.49 113.71 o
15 8 1 3624.06 3992.20 151.07 o
16 8 1 153.88 202.30 83.85 o
17 8 1 18.88 -89.75 89.75 o
1 9 1 2295.20 2102.80 54.66 o
2 9 1 2444.98 2258.00 55.47 o
3 9 1 635.23 503.64 29.89 o
4 9 1 477.51 366.88 30.08 o
5 9 1 3738.74 3415.94 72.82 o
6 9 1 2469.53 2598.85 77.23 o
7 9 1 762.05 738.82 40.40 o
8 9 1 145.78 85.09 37.90 o
9 9 1 1531.19 1456.37 67.63 o
10 9 1 344.89 188.49 40.16 o
11 9 1 43.40 -35.72 46.78 o
12 9 1 336.23 163.14 66.41 o
13 9 1 1714.93 1902.71 93.37 o
14 9 1 483.95 616.17 80.13 o
15 9 1 21.61 -42.92 80.11 o
16 9 1 125.60 70.96 94.98 o
17 9 1 143.26 60.72 104.18 o
0 10 1 11701.79 12519.02 191.57 o
1 10 1 2480.72 2434.01 59.76 o
2 10 1 552.30 490.28 32.30 o
3 10 1 2127.11 2113.50 56.83 o
4 10 1 879.87 866.37 37.59 o
5 10 1 833.95 921.17 40.63 o
6 10 1 4.83 -25.30 33.07 o
7 10 1 7909.80 8149.93 110.93 o
8 10 1 3998.17 4324.92 86.69 o
9 10 1 46.82 18.78 39.31 o
10 10 1 671.70 583.80 45.53 o
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12 10 1 962.49 942.94 80.49 o
13 10 1 33.57 -49.27 77.02 o
14 10 1 430.23 414.71 91.24 o
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16 10 1 27.94 -13.23 101.72 o
1 11 1 12256.92 12410.51 165.94 o
2 11 1 13048.16 12720.38 141.81 o
3 11 1 3440.42 3523.66 83.07 o
4 11 1 56.58 41.69 33.45 o
5 11 1 9987.22 10289.74 125.78 o
6 11 1 8142.64 7986.72 111.53 o
7 11 1 2846.84 3009.93 78.89 o
8 11 1 497.86 547.51 44.99 o
9 11 1 3814.22 4170.58 88.20 o
10 11 1 1597.34 1659.40 58.05 o
11 11 1 2.12 -55.95 55.95 o
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13 11 1 2680.65 2701.79 133.81 o
14 11 1 645.83 805.99 101.88 o
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16 11 1 164.66 156.10 123.33 o
0 12 1 275.02 366.14 67.86 o
1 12 1 86.35 54.64 44.54 o
2 12 1 92.48 53.59 40.82 o
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4 12 1 0.72 -35.84 35.84 o
5 12 1 614.78 645.13 44.26 o
6 12 1 353.17 373.80 42.45 o
7 12 1 1.11 147.48 42.21 o
8 12 1 19.95 45.55 43.93 o
9 12 1 144.54 36.43 46.83 o
10 12 1 188.40 151.18 49.49 o
11 12 1 53.95 -61.64 61.64 o
12 12 1 41.84 31.06 85.27 o
13 12 1 46.01 106.60 98.79 o
14 12 1 2.58 205.22 113.20 o
15 12 1 0.80 98.69 116.99 o
1 13 1 4833.95 5298.02 108.17 o
2 13 1 1105.95 1175.11 50.86 o
3 13 1 299.30 289.35 39.47 o
4 13 1 1.60 -37.66 37.66 o
5 13 1 3982.06 4205.99 94.96 o
6 13 1 2215.31 2322.28 76.64 o
7 13 1 941.98 1083.46 56.08 o
8 13 1 579.89 534.85 51.89 o
9 13 1 3083.80 3376.42 95.16 o
10 13 1 326.09 327.61 63.82 o
11 13 1 26.09 -28.58 68.68 o
12 13 1 104.41 -41.89 99.89 o
13 13 1 2423.70 2750.07 143.71 o
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0 14 1 212.81 230.80 67.77 o
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11 15 1 2.11 40.75 83.85 o
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2 16 1 38.27 65.27 63.79 o
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4 16 1 1033.19 1134.25 78.22 o
5 16 1 177.77 111.64 66.90 o
6 16 1 279.37 308.61 70.71 o
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8 16 1 1075.25 1195.47 89.17 o
9 16 1 544.44 529.24 80.53 o
10 16 1 62.62 -10.06 94.23 o
1 17 1 764.68 737.80 93.04 o
2 17 1 393.43 331.37 75.99 o
3 17 1 59.37 -57.09 74.57 o
4 17 1 2.15 -74.02 74.02 o
5 17 1 321.82 254.94 108.43 o
6 17 1 548.61 662.06 82.34 o
7 17 1 111.49 76.48 78.31 o
8 17 1 185.22 101.24 88.99 o
0 18 1 1682.26 1308.28 349.58 o
1 18 1 1742.20 1558.74 111.46 o
2 18 1 1.46 -85.84 85.84 o
3 18 1 843.54 665.14 97.21 o
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5 18 1 83.45 -55.62 84.67 o
6 18 1 190.57 55.25 95.92 o
1 19 1 1.89 -92.62 92.62 o
0 0 2 9206.09 10563.07 195.97 o
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3 0 2 92975.08 92247.94 1025.96 o
4 0 2 56681.85 59200.09 663.69 o
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6 0 2 4489.71 4743.17 128.61 o
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2 2 20 21.58 87.60 68.66 o
3 2 20 45.60 125.88 70.83 o
1 3 20 1.07 70.13 68.82 o
2 3 20 1294.60 1424.20 82.30 o
0 4 20 418.14 194.40 92.79 o