#------------------------------------------------------------------------------
#$Date: 2022-01-15 04:54:40 +0200 (Sat, 15 Jan 2022) $
#$Revision: 272058 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/59/1565984.cif $
#------------------------------------------------------------------------------
#
# 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_1565984
loop_
_publ_author_name
'Corfield, Peter W. R.'
_publ_section_title
;
[Sulfonylbis(bromomethylene)]dibenzene
;
_journal_coeditor_code WM4157
_journal_issue 1
_journal_name_full IUCrData
_journal_page_first x211351
_journal_paper_doi 10.1107/S2414314621013511
_journal_volume 7
_journal_year 2022
_chemical_formula_iupac 'C14 H12 Br2 O2 S'
_chemical_formula_moiety 'C14 H12 Br2 O2 S'
_chemical_formula_sum 'C14 H12 Br2 O2 S'
_chemical_formula_weight 404.12
_chemical_name_systematic
;
[Sulfonylbis(bromomethylene)]dibenzene
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 61
_space_group_name_Hall '-P 2ac 2ab'
_space_group_name_H-M_alt 'P b c a'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary heavy
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 16.53(10)
_cell_length_b 12.81(5)
_cell_length_c 13.46(7)
_cell_measurement_reflns_used 10
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 16.1
_cell_measurement_theta_min 3.1
_cell_volume 2850(3)
_computing_cell_refinement 'PICK (local program by J. A. Ibers)'
_computing_data_collection 'PICK (local program by J. A. Ibers)'
_computing_data_reduction
'PICKOUT (local program by R. J. Doedens)'
_computing_molecular_graphics
;
ORTEP-III (Burnett & Johnson, 1996) and ORTEP-3 for Windows
(Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution 'FORDAP (local version)'
_diffrn_ambient_temperature 295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Picker, punched card control'
_diffrn_measurement_method '\q/2\q scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.7107
_diffrn_reflns_av_R_equivalents 0
_diffrn_reflns_av_unetI/netI 0.0787
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 1334
_diffrn_reflns_theta_full 20.025
_diffrn_reflns_theta_max 20.025
_diffrn_reflns_theta_min 2.464
_diffrn_source 'sealed X-ray tube'
_diffrn_standards_decay_% .0(10)
_diffrn_standards_interval_count 200
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 5.829
_exptl_absorpt_correction_T_max 0.226
_exptl_absorpt_correction_T_min 0.148
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details
;
four-dimensional tensor analysis (Parkin et al., 1995)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.884
_exptl_crystal_density_meas 1.860(10)
_exptl_crystal_density_method 'flotation in CH~3~I/CCl~4~'
_exptl_crystal_description block
_exptl_crystal_F_000 1584
_exptl_crystal_size_max 0.600
_exptl_crystal_size_mid 0.500
_exptl_crystal_size_min 0.400
_refine_diff_density_max 0.326
_refine_diff_density_min -0.422
_refine_ls_goodness_of_fit_ref 1.104
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 148
_refine_ls_number_reflns 1334
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.104
_refine_ls_R_factor_all 0.0632
_refine_ls_R_factor_gt 0.0460
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0990
_refine_ls_wR_factor_ref 0.1054
_reflns_number_gt 1059
_reflns_number_total 1334
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm4157sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 285E1(3)
_cod_database_code 1565984
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.128
_shelx_estimated_absorpt_t_max 0.204
_shelx_hkl_file
;
2 0 0 372.46 23.33 0.879
4 0 0 4194.19 253.03 0.870
6 0 0 8109.77 488.65 0.863
8 0 0 4430.93 269.34 0.870
10 0 0 34.61 20.59 0.902
12 0 0 416.55 35.90 0.969
14 0 0 2486.47 155.12 1.075
2 1 0 1375.07 83.28 0.955
4 1 0 5995.15 360.97 0.904
6 1 0 1070.58 66.71 0.892
8 1 0 6001.99 362.93 0.894
10 1 0 3533.47 215.98 0.919
12 1 0 130.35 21.43 0.975
14 1 0 720.50 51.46 1.071
0 2 021233.58 1280.88 1.161
2 2 0 1168.71 71.17 1.048
4 2 0 2530.96 153.41 0.962
6 2 0 776.43 49.32 0.931
8 2 0 589.02 40.02 0.924
10 2 0 1024.98 66.61 0.938
12 2 0 279.10 26.86 0.984
14 2 0 1315.79 85.61 1.071
2 3 015878.20 958.26 1.084
4 3 0 1864.04 113.60 1.011
6 3 0 8180.60 488.99 0.969
8 3 0 2561.50 156.68 0.952
10 3 0 37.65 16.54 0.957
12 3 0 768.12 53.15 0.993
14 3 0 11.55 20.78 1.073
0 4 0 871.04 54.51 1.099
2 4 016163.51 972.85 1.085
4 4 0 1425.39 87.68 1.036
6 4 0 97.25 13.67 0.995
8 4 0 1356.81 86.89 0.972
10 4 0 5519.45 335.22 0.970
12 4 0 277.34 28.74 1.000
14 4 0 265.43 27.92 1.077
2 5 0 3646.36 220.67 1.067
4 5 0 810.64 51.70 1.039
6 5 0 7642.44 461.07 1.006
8 5 0 4349.19 264.46 0.982
10 5 0 177.17 23.99 0.977
12 5 0 1524.09 98.32 1.004
14 5 0 23.75 22.71 1.084
0 6 0 328.65 25.91 1.025
2 6 0 2935.96 178.60 1.040
4 6 0 867.80 55.86 1.026
6 6 0 396.69 30.30 1.002
8 6 0 31.62 17.73 0.981
10 6 0 990.59 66.34 0.976
12 6 0 287.37 30.80 1.006
2 7 0 339.35 26.20 1.009
4 7 0 2636.17 161.57 1.004
6 7 0 363.96 30.18 0.987
8 7 0 2855.35 176.23 0.971
10 7 0 821.79 57.99 0.970
12 7 0 122.27 26.78 1.007
0 8 011699.19 705.46 0.967
2 8 0 -9.15 17.36 0.980
4 8 0 490.81 36.61 0.978
6 8 0 4557.59 278.11 0.965
8 8 0 1747.43 111.47 0.954
10 8 0 162.10 26.83 0.962
12 8 0 135.15 28.71 1.013
2 9 0 55.63 20.49 0.953
4 9 0 3696.63 227.02 0.950
6 9 0 218.43 28.41 0.941
8 9 0 1549.48 101.27 0.936
10 9 0 1392.96 92.76 0.955
0 10 0 4853.18 297.20 0.931
2 10 0 135.66 26.14 0.929
4 10 0 157.00 26.54 0.922
6 10 0 822.59 58.89 0.915
8 10 0 119.45 28.85 0.918
2 11 0 1580.39 103.90 0.901
4 11 0 31.93 27.29 0.891
6 11 0 916.68 67.90 0.887
0 12 0 235.22 42.81 0.871
2 12 0 892.51 67.21 0.860
1 1 1 743.43 45.13 1.192
2 1 1 90.03 7.33 1.066
3 1 1 25.62 6.36 0.987
4 1 1 2642.54 159.95 0.941
5 1 1 3088.57 187.03 0.913
6 1 1 493.48 32.81 0.896
7 1 1 1150.64 72.18 0.887
8 1 1 37.44 13.10 0.887
9 1 1 25.03 15.47 0.894
10 1 1 21.09 15.65 0.911
11 1 1 1158.56 75.37 0.938
12 1 1 37.88 19.21 0.974
13 1 1 576.89 43.82 1.022
14 1 1 13.84 21.16 1.078
15 1 1 119.09 22.44 1.143
0 2 1 5.09 3.97 1.285
1 2 1 1469.44 88.90 1.245
2 2 1 3507.36 211.30 1.153
3 2 1 449.97 28.73 1.070
4 2 1 24.97 7.64 1.009
5 2 1 1200.45 74.11 0.969
6 2 1 44.19 10.89 0.943
7 2 1 2436.02 148.84 0.927
8 2 1 56.31 14.11 0.920
9 2 1 2044.14 125.58 0.922
10 2 1 55.44 17.25 0.934
11 2 1 572.88 41.91 0.954
12 2 1 37.39 18.72 0.986
13 2 1 22.43 19.27 1.027
14 2 1 44.93 20.68 1.080
15 2 1 543.41 42.58 1.143
1 3 1 1243.35 75.74 1.216
2 3 1 128.29 10.65 1.166
3 3 1 3503.33 211.50 1.106
4 3 1 238.40 17.51 1.054
5 3 1 1620.79 99.37 1.012
6 3 1 1202.81 74.85 0.983
7 3 1 693.82 45.50 0.963
8 3 1 1.81 13.77 0.951
9 3 1 259.40 23.78 0.949
10 3 1 54.40 17.38 0.955
11 3 1 1456.04 92.98 0.971
12 3 1 178.02 24.19 0.997
13 3 1 403.80 35.23 1.035
14 3 1 76.59 21.74 1.084
15 3 1 146.14 24.16 1.146
0 4 1 288.81 19.89 1.171
1 4 1 66.52 8.74 1.169
2 4 1 47.50 8.35 1.144
3 4 1 201.34 15.87 1.108
4 4 1 178.55 15.73 1.069
5 4 1 217.99 18.12 1.035
6 4 1 32.61 11.63 1.008
7 4 1 200.42 19.10 0.987
8 4 1 152.83 18.13 0.974
9 4 1 204.99 21.78 0.969
10 4 1 29.47 18.20 0.972
11 4 1 52.95 19.87 0.984
12 4 1 5.39 20.76 1.007
13 4 1 55.94 21.38 1.042
14 4 1 -18.74 21.80 1.090
15 4 1 53.72 22.21 1.153
1 5 1 141.16 13.50 1.119
2 5 1 25.05 9.68 1.109
3 5 1 1132.40 70.45 1.089
4 5 1 125.42 14.60 1.064
5 5 1 1164.10 72.78 1.039
6 5 1 72.73 14.20 1.016
7 5 1 170.84 19.13 0.998
8 5 1 24.73 15.76 0.986
9 5 1 58.09 18.40 0.980
10 5 1 19.71 18.71 0.982
11 5 1 3.54 19.97 0.993
12 5 1 28.24 21.03 1.015
13 5 1 245.08 28.44 1.049
14 5 1 16.36 22.13 1.099
0 6 1 1317.59 82.07 1.063
1 6 1 2922.49 177.72 1.071
2 6 1 10.04 11.71 1.069
3 6 1 507.82 34.64 1.059
4 6 1 46.79 12.96 1.045
5 6 1 1175.81 74.26 1.028
6 6 1 94.40 17.10 1.011
7 6 1 819.35 54.71 0.997
8 6 1 134.18 20.17 0.987
9 6 1 1721.03 108.88 0.982
10 6 1 40.59 20.82 0.985
11 6 1 159.32 25.17 0.997
12 6 1 6.97 22.75 1.020
13 6 1 -5.18 22.49 1.057
1 7 1 492.06 35.25 1.029
2 7 1 71.67 15.60 1.031
3 7 1 320.66 25.91 1.027
4 7 1 43.19 15.54 1.019
5 7 1 1991.70 123.53 1.008
6 7 1 37.62 17.49 0.997
7 7 1 564.79 41.60 0.987
8 7 1 -20.33 20.33 0.980
9 7 1 17.96 20.41 0.978
10 7 1 145.62 25.32 0.983
11 7 1 316.10 31.76 0.998
12 7 1 136.61 26.10 1.025
13 7 1 405.00 37.97 1.068
0 8 1 323.80 28.41 0.988
1 8 1 -6.19 16.99 0.995
2 8 1 143.71 19.31 0.997
3 8 1 20.08 17.09 0.996
4 8 1 26.10 18.03 0.991
5 8 1 944.05 62.86 0.984
6 8 1 -9.95 20.23 0.977
7 8 1 61.60 21.97 0.971
8 8 1 35.55 22.87 0.967
9 8 1 301.60 31.51 0.969
10 8 1 26.16 23.58 0.979
11 8 1 75.43 26.49 0.999
12 8 1 16.93 25.88 1.033
1 9 1 -13.81 19.99 0.968
2 9 1 105.24 21.19 0.969
3 9 1 497.25 39.89 0.968
4 9 1 39.13 20.72 0.964
5 9 1 125.86 23.81 0.960
6 9 1 70.20 24.02 0.955
7 9 1 21.94 24.17 0.952
8 9 1 -10.48 25.10 0.953
9 9 1 -6.59 25.25 0.960
10 9 1 60.61 27.40 0.975
0 10 1 75.18 23.19 0.949
1 10 1 1067.35 72.02 0.947
2 10 1 156.99 25.62 0.945
3 10 1 254.27 30.85 0.942
4 10 1 83.54 25.14 0.939
5 10 1 154.23 28.33 0.935
6 10 1 22.75 25.47 0.933
7 10 1 346.35 36.99 0.933
8 10 1 133.75 29.29 0.939
9 10 1 474.85 44.11 0.952
1 11 1 29.52 27.36 0.924
2 11 1 92.06 27.71 0.920
3 11 1 661.31 52.58 0.915
4 11 1 16.27 28.08 0.912
5 11 1 628.59 51.34 0.909
6 11 1 87.76 29.40 0.909
7 11 1 35.72 29.13 0.914
0 12 1 -16.47 30.01 0.892
1 12 1 203.30 34.33 0.887
2 12 1 118.01 31.37 0.882
3 12 1 -25.11 31.87 0.878
0 0 219147.99 1152.90 0.854
1 0 2 977.10 59.61 0.886
2 0 2 2211.18 133.73 0.898
3 0 2 1037.19 63.71 0.890
4 0 2 263.28 19.25 0.875
5 0 212332.69 744.29 0.860
6 0 2 5447.08 329.30 0.849
7 0 2 4.95 18.30 0.845
8 0 2 2677.89 164.13 0.849
9 0 2 4992.95 303.58 0.863
10 0 2 72.79 25.08 0.888
11 0 2 171.28 21.73 0.924
12 0 2 150.59 22.47 0.970
13 0 2 -1.78 19.59 1.026
14 0 2 1098.24 73.05 1.090
15 0 2 4.75 22.15 1.157
1 1 2 153.08 10.87 1.109
2 1 2 262.78 17.55 1.057
3 1 2 3929.64 236.97 1.000
4 1 211680.41 704.01 0.955
5 1 2 525.05 34.26 0.921
6 1 2 52.50 11.30 0.898
7 1 2 669.92 44.23 0.885
8 1 2 903.02 58.50 0.883
9 1 2 151.32 19.24 0.890
10 1 2 1204.26 77.64 0.909
11 1 2 188.42 23.08 0.938
12 1 2 177.59 23.33 0.979
13 1 2 1825.88 115.62 1.030
14 1 2 840.53 59.17 1.089
15 1 2 88.87 23.62 1.155
0 2 211809.38 713.06 1.238
1 2 2 1970.31 119.11 1.220
2 2 2 571.41 35.68 1.158
3 2 2 1348.39 82.30 1.088
4 2 2 2252.54 136.78 1.027
5 2 211109.61 668.33 0.981
6 2 2 179.61 16.59 0.949
7 2 2 796.22 51.66 0.928
8 2 2 95.43 15.46 0.919
9 2 2 1794.84 111.82 0.920
10 2 2 572.90 41.25 0.933
11 2 2 1520.43 96.86 0.957
12 2 2 57.64 19.53 0.991
13 2 2 55.11 20.86 1.037
14 2 2 495.68 40.00 1.093
15 2 2 38.73 21.27 1.156
1 3 2 2276.48 137.75 1.226
2 3 2 4818.44 290.27 1.183
3 3 2 8780.82 529.80 1.126
4 3 2 845.42 52.91 1.071
5 3 2 19.76 9.93 1.024
6 3 2 3843.98 233.00 0.989
7 3 2 8.25 13.16 0.965
8 3 2 2150.94 132.64 0.951
9 3 2 90.90 17.46 0.948
10 3 2 27.41 17.48 0.956
11 3 2 1565.43 99.43 0.975
12 3 2 777.73 54.05 1.005
13 3 2 514.38 40.41 1.046
14 3 2 54.62 21.07 1.099
15 3 2 221.11 26.68 1.161
0 4 2 518.25 33.42 1.193
1 4 2 1631.68 99.52 1.190
2 4 2 4191.51 252.98 1.164
3 4 2 1834.38 111.91 1.126
4 4 2 353.32 24.82 1.084
5 4 2 1990.14 121.85 1.045
6 4 2 936.88 59.71 1.013
7 4 2 4056.99 246.40 0.990
8 4 2 1878.36 116.58 0.975
9 4 2 376.71 30.86 0.970
10 4 2 1954.67 122.39 0.975
11 4 2 2319.83 144.61 0.991
12 4 2 93.18 21.25 1.017
13 4 2 -11.39 21.29 1.056
14 4 2 29.55 20.96 1.107
1 5 2 1449.06 89.37 1.140
2 5 2 3914.56 236.82 1.127
3 5 2 5483.86 331.05 1.104
4 5 2 2149.76 131.60 1.075
5 5 2 224.75 19.89 1.047
6 5 2 5058.16 306.37 1.021
7 5 2 -5.73 15.10 1.001
8 5 2 755.54 51.08 0.988
9 5 2 97.56 19.96 0.983
10 5 2 39.11 18.59 0.988
11 5 2 1432.97 92.41 1.002
12 5 2 647.54 48.50 1.028
13 5 2 421.41 36.83 1.066
14 5 2 55.05 22.08 1.117
0 6 2 1185.21 74.27 1.084
1 6 2 23.30 11.81 1.089
2 6 2 849.90 54.45 1.085
3 6 2 1140.66 71.87 1.072
4 6 2 640.27 42.96 1.054
5 6 2 2188.27 134.68 1.034
6 6 2 284.88 25.25 1.016
7 6 2 990.10 64.63 1.001
8 6 2 -13.03 18.13 0.992
9 6 2 408.63 34.26 0.989
10 6 2 335.38 32.05 0.994
11 6 2 1383.55 90.40 1.009
12 6 2 263.45 29.84 1.036
13 6 2 21.69 23.22 1.076
1 7 2 2925.79 178.86 1.045
2 7 2 -1.78 14.92 1.044
3 7 2 1015.29 65.52 1.038
4 7 2 727.42 49.17 1.027
5 7 2 692.78 47.62 1.015
6 7 2 36.03 17.57 1.003
7 7 2 284.79 27.36 0.993
8 7 2 1040.63 69.75 0.988
9 7 2 72.33 23.16 0.988
10 7 2 865.33 60.48 0.996
11 7 2 433.86 38.16 1.014
12 7 2 42.14 24.23 1.044
0 8 2 7195.25 435.45 1.004
1 8 2 388.61 31.87 1.009
2 8 2 221.58 23.45 1.009
3 8 2 791.16 53.72 1.006
4 8 2 98.92 21.00 1.000
5 8 2 1696.99 107.56 0.993
6 8 2 1201.20 78.88 0.986
7 8 2 39.02 22.18 0.981
8 8 2 1414.12 91.96 0.979
9 8 2 990.75 68.08 0.984
10 8 2 89.69 25.37 0.996
11 8 2 129.26 28.00 1.019
1 9 2 427.96 35.53 0.982
2 9 2 210.21 25.62 0.982
3 9 2 367.67 33.06 0.980
4 9 2 1226.71 80.64 0.976
5 9 2 446.05 37.37 0.971
6 9 2 39.98 22.40 0.968
7 9 2 502.91 41.91 0.966
8 9 2 408.90 38.65 0.969
9 9 2 34.96 27.15 0.978
10 9 2 653.37 52.22 0.996
0 10 2 1457.81 95.08 0.964
1 10 2 203.36 28.56 0.962
2 10 2 212.83 27.85 0.960
3 10 2 93.99 23.56 0.957
4 10 2 60.40 24.48 0.954
5 10 2 1371.68 90.68 0.951
6 10 2 403.84 38.59 0.950
7 10 2 38.14 26.28 0.952
8 10 2 139.64 29.76 0.959
9 10 2 189.91 31.69 0.974
1 11 2 227.76 32.28 0.941
2 11 2 521.65 45.38 0.937
3 11 2 1263.64 85.46 0.933
4 11 2 -28.49 28.49 0.930
5 11 2 4.75 28.02 0.928
6 11 2 394.33 40.24 0.929
0 12 2 41.54 31.00 0.910
1 12 2 7.61 30.57 0.905
2 12 2 624.89 52.53 0.901
1 1 3 68.70 8.74 1.041
2 1 3 4221.63 254.70 1.019
3 1 3 3436.61 207.78 0.985
4 1 3 86.31 11.19 0.950
5 1 3 130.91 13.98 0.920
6 1 3 1107.70 69.73 0.898
7 1 3 172.56 17.89 0.885
8 1 3 37.36 14.69 0.883
9 1 3 57.03 16.91 0.892
10 1 3 131.64 19.83 0.913
11 1 3 281.97 27.39 0.946
12 1 3 379.48 32.72 0.990
13 1 3 102.37 22.80 1.044
14 1 3 9.36 20.68 1.105
15 1 3 75.22 22.35 1.169
0 2 3 4308.03 259.89 1.160
1 2 3 3716.18 224.36 1.152
2 2 3 3111.92 188.08 1.116
3 2 3 4442.55 268.06 1.068
4 2 3 741.36 46.95 1.021
5 2 3 115.15 13.13 0.980
6 2 3 87.25 13.45 0.948
7 2 3 1689.24 104.80 0.928
8 2 3 828.44 53.72 0.920
9 2 3 1081.50 69.82 0.923
10 2 3 330.32 28.38 0.937
11 2 3 482.57 37.36 0.964
12 2 3 -19.95 19.95 1.003
13 2 3 59.45 20.25 1.052
14 2 3 48.28 21.21 1.109
15 2 3 205.81 26.95 1.172
1 3 3 296.93 20.63 1.187
2 3 3 623.94 39.63 1.156
3 3 3 136.47 13.05 1.111
4 3 3 1114.13 69.30 1.064
5 3 3 29.12 11.25 1.022
6 3 3 2156.78 132.41 0.988
7 3 3 19.82 13.66 0.964
8 3 3 305.80 25.56 0.952
9 3 3 91.68 18.76 0.951
10 3 3 355.10 30.13 0.961
11 3 3 367.32 31.66 0.983
12 3 3 453.58 36.52 1.017
13 3 3 323.24 30.78 1.062
14 3 3 -12.54 20.85 1.117
15 3 3 147.92 25.02 1.179
0 4 3 6.00 8.69 1.177
1 4 3 49.11 9.68 1.173
2 4 3 470.98 31.25 1.151
3 4 3 614.37 39.83 1.117
4 4 3 84.08 12.33 1.079
5 4 3 82.22 13.99 1.042
6 4 3 41.27 13.13 1.012
7 4 3 123.75 17.07 0.989
8 4 3 8.88 15.99 0.976
9 4 3 46.45 17.87 0.973
10 4 3 29.22 18.62 0.981
11 4 3 -4.34 20.61 1.000
12 4 3 -4.59 20.85 1.031
13 4 3 -17.23 20.91 1.073
14 4 3 23.76 21.51 1.126
1 5 3 572.69 37.77 1.136
2 5 3 18.95 10.78 1.123
3 5 3 114.49 13.89 1.100
4 5 3 460.15 32.19 1.072
5 5 3 1513.97 94.22 1.045
6 5 3 -13.90 14.56 1.020
7 5 3 538.37 38.59 1.001
8 5 3 53.92 18.25 0.990
9 5 3 78.37 19.29 0.988
10 5 3 145.63 22.42 0.996
11 5 3 25.38 20.69 1.014
12 5 3 108.67 23.79 1.044
13 5 3 225.16 28.79 1.085
14 5 3 149.19 26.37 1.138
0 6 3 1994.34 122.88 1.089
1 6 3 657.60 43.80 1.092
2 6 3 809.00 52.48 1.085
3 6 3 130.44 19.43 1.071
4 6 3 126.84 17.56 1.053
5 6 3 28.06 15.46 1.034
6 6 3 631.01 44.12 1.017
7 6 3 519.12 38.49 1.003
8 6 3 613.87 44.79 0.996
9 6 3 477.13 38.28 0.996
10 6 3 236.27 27.74 1.005
11 6 3 62.17 23.10 1.024
12 6 3 -5.00 23.74 1.055
13 6 3 21.72 23.26 1.097
1 7 3 298.47 26.03 1.050
2 7 3 130.98 17.99 1.048
3 7 3 854.38 56.56 1.040
4 7 3 760.59 51.47 1.029
5 7 3 508.18 38.01 1.017
6 7 3 505.91 38.24 1.006
7 7 3 57.61 19.29 0.998
8 7 3 37.22 20.17 0.995
9 7 3 104.86 22.96 0.999
10 7 3 157.36 25.52 1.011
11 7 3 200.40 28.06 1.032
12 7 3 230.03 29.64 1.065
0 8 3 767.55 52.72 1.014
1 8 3 37.26 17.33 1.017
2 8 3 80.07 19.42 1.016
3 8 3 62.87 19.22 1.012
4 8 3 59.10 19.13 1.006
5 8 3 13.03 19.29 0.999
6 8 3 181.72 24.96 0.993
7 8 3 208.94 27.09 0.990
8 8 3 41.97 22.00 0.991
9 8 3 62.17 22.92 0.999
10 8 3 37.73 25.09 1.014
11 8 3 51.09 24.29 1.040
1 9 3 55.07 20.77 0.993
2 9 3 126.89 23.40 0.991
3 9 3 261.41 28.97 0.988
4 9 3 207.15 25.89 0.985
5 9 3 251.20 28.40 0.981
6 9 3 195.20 26.61 0.979
7 9 3 95.89 24.51 0.980
8 9 3 95.87 27.45 0.985
9 9 3 58.08 25.16 0.997
10 9 3 27.20 25.83 1.018
0 10 3 57.22 23.19 0.977
1 10 3 556.52 44.85 0.975
2 10 3 386.04 36.50 0.972
3 10 3 44.66 24.60 0.969
4 10 3 60.11 25.00 0.966
5 10 3 42.05 25.22 0.965
6 10 3 59.81 25.55 0.965
7 10 3 126.12 28.58 0.970
8 10 3 197.92 32.86 0.979
1 11 3 -6.59 27.41 0.955
2 11 3 239.48 32.77 0.951
3 11 3 338.15 37.00 0.948
4 11 3 142.81 32.07 0.946
5 11 3 134.67 31.09 0.946
6 11 3 189.88 32.74 0.949
0 12 3 30.37 33.63 0.924
0 0 4 215.30 17.51 0.899
1 0 4 4813.48 290.43 0.898
2 0 4 2392.73 145.62 0.893
3 0 4 1737.26 106.47 0.884
4 0 4 529.93 35.33 0.872
5 0 4 5202.88 314.74 0.859
6 0 4 1272.20 80.08 0.851
7 0 4 66.62 15.54 0.849
8 0 4 1290.39 82.30 0.856
9 0 4 5605.31 340.69 0.875
10 0 4 1492.45 95.74 0.905
11 0 4 818.64 56.24 0.947
12 0 4 206.26 26.04 0.999
13 0 4 185.14 24.75 1.058
14 0 4 22.75 20.60 1.122
15 0 4 75.27 21.88 1.182
1 1 4 7330.22 444.19 1.006
2 1 4 6605.65 398.46 0.991
3 1 4 1871.20 114.53 0.967
4 1 4 1294.55 80.27 0.941
5 1 4 4280.71 259.33 0.917
6 1 4 793.67 51.66 0.898
7 1 4 721.54 47.79 0.889
8 1 4 801.64 53.61 0.889
9 1 4 81.80 18.82 0.901
10 1 4 66.09 19.54 0.925
11 1 4 121.92 20.94 0.961
12 1 4 282.38 28.60 1.007
13 1 4 3190.58 197.14 1.063
14 1 4 2.85 23.56 1.124
15 1 4 25.48 21.84 1.185
0 2 4 1989.18 121.41 1.103
1 2 4 33.51 9.20 1.095
2 2 4 356.97 24.93 1.072
3 2 4 187.63 16.11 1.039
4 2 4 10.60 10.79 1.004
5 2 4 7018.40 423.56 0.971
6 2 4 334.75 25.89 0.945
7 2 4 1491.05 93.49 0.929
8 2 4 88.11 17.46 0.923
9 2 4 1605.87 101.50 0.929
10 2 4 227.83 25.04 0.948
11 2 4 1384.71 89.36 0.978
12 2 4 137.11 22.69 1.020
13 2 4 15.81 20.88 1.071
14 2 4 94.12 23.61 1.129
1 3 4 2941.41 178.64 1.138
2 3 4 163.54 14.59 1.115
3 3 4 9877.51 594.80 1.082
4 3 4 503.65 34.31 1.045
5 3 4 133.03 16.07 1.011
6 3 4 133.78 17.08 0.982
7 3 4 161.39 19.62 0.963
8 3 4 579.04 41.40 0.954
9 3 4 9.10 17.16 0.956
10 3 4 -4.08 18.57 0.971
11 3 4 1859.42 117.28 0.997
12 3 4 159.32 24.08 1.034
13 3 4 438.12 36.93 1.082
14 3 4 21.49 21.72 1.137
0 4 4 4140.43 250.87 1.144
1 4 4 1767.39 108.68 1.140
2 4 4 18.18 10.71 1.122
3 4 4 209.74 18.75 1.094
4 4 4 167.38 16.93 1.062
5 4 4 2624.55 160.49 1.031
6 4 4 2084.57 128.71 1.005
7 4 4 2790.23 171.40 0.987
8 4 4 2116.36 132.05 0.977
9 4 4 97.15 18.63 0.978
10 4 4 -5.05 19.32 0.991
11 4 4 1958.79 123.41 1.014
12 4 4 57.00 21.58 1.049
13 4 4 35.90 22.04 1.094
14 4 4 259.12 29.41 1.148
1 5 4 1157.67 73.00 1.116
2 5 4 149.20 16.14 1.104
3 5 410840.32 653.03 1.084
4 5 4 1673.73 103.99 1.060
5 5 4 30.87 14.92 1.036
6 5 4 22.01 15.79 1.015
7 5 4 52.21 16.99 1.000
8 5 4 273.90 26.82 0.993
9 5 4 201.74 24.10 0.994
10 5 4 -20.25 20.25 1.007
11 5 4 2278.78 142.64 1.029
12 5 4 79.41 23.47 1.063
13 5 4 70.19 23.08 1.107
0 6 4 47.88 14.02 1.082
1 6 4 34.49 13.47 1.082
2 6 4 543.61 37.93 1.075
3 6 4 1873.78 116.28 1.062
4 6 4 -6.22 15.50 1.046
5 6 4 2409.91 148.83 1.029
6 6 4 135.03 20.12 1.014
7 6 4 1554.97 98.74 1.004
8 6 4 339.90 30.44 1.001
9 6 4 640.35 46.70 1.005
10 6 4 109.51 23.25 1.018
11 6 4 472.08 39.85 1.042
12 6 4 7.08 23.12 1.076
13 6 4 156.39 26.06 1.121
1 7 4 1569.87 98.92 1.048
2 7 4 480.72 35.83 1.045
3 7 4 1066.51 69.54 1.037
4 7 4 98.91 19.33 1.027
5 7 4 411.97 33.06 1.017
6 7 4 341.13 30.49 1.008
7 7 4 152.72 25.60 1.003
8 7 4 343.32 32.05 1.003
9 7 4 8.49 22.05 1.011
10 7 4 187.00 27.04 1.027
11 7 4 291.47 32.80 1.053
12 7 4 78.68 25.61 1.089
0 8 4 44.89 21.49 1.020
1 8 4 1442.22 92.04 1.020
2 8 4 880.58 58.98 1.018
3 8 4 1528.74 97.46 1.014
4 8 4 -3.24 19.88 1.008
5 8 4 2457.62 152.86 1.003
6 8 4 41.72 23.26 0.999
7 8 4 62.41 22.09 0.999
8 8 4 141.61 27.09 1.004
9 8 4 1417.49 93.11 1.015
10 8 4 564.28 44.82 1.034
11 8 4 151.08 26.99 1.063
1 9 4 1045.71 70.03 1.000
2 9 4 782.38 55.44 0.998
3 9 4 213.13 27.90 0.995
4 9 4 156.70 26.01 0.992
5 9 4 987.33 67.62 0.990
6 9 4 369.50 36.17 0.990
7 9 4 247.19 30.97 0.994
8 9 4 606.51 48.35 1.002
9 9 4 101.87 26.54 1.018
0 10 4 490.14 40.81 0.988
1 10 4 179.20 28.13 0.985
2 10 4 133.65 25.41 0.983
3 10 4 648.58 49.23 0.980
4 10 4 40.62 25.23 0.979
5 10 4 1220.47 81.83 0.978
6 10 4 15.47 26.70 0.981
7 10 4 149.30 29.72 0.988
1 11 4 152.36 30.11 0.968
2 11 4 56.71 27.94 0.964
3 11 4 797.13 59.44 0.962
4 11 4 70.67 29.75 0.961
5 11 4 -12.06 28.88 0.963
1 1 5 107.05 13.36 0.991
2 1 5 631.78 41.93 0.976
3 1 5 132.69 15.40 0.956
4 1 5 1629.78 100.91 0.935
5 1 5 29.85 13.12 0.916
6 1 5 171.05 18.97 0.902
7 1 5 43.91 15.65 0.896
8 1 5 61.13 16.19 0.900
9 1 5 22.99 18.71 0.916
10 1 5 47.95 19.37 0.943
11 1 5 26.45 19.70 0.982
12 1 5 123.53 22.26 1.030
13 1 5 117.98 23.16 1.086
14 1 5 191.48 26.81 1.144
0 2 5 2531.10 154.38 1.066
1 2 5 41.94 10.87 1.057
2 2 5 2502.09 152.98 1.039
3 2 5 55.40 12.81 1.014
4 2 5 417.77 29.87 0.987
5 2 5 94.35 14.34 0.962
6 2 5 2534.40 155.87 0.943
7 2 5 252.84 24.17 0.932
8 2 5 1920.18 119.78 0.931
9 2 5 120.07 20.16 0.941
10 2 5 800.57 55.68 0.964
11 2 5 84.01 20.61 0.998
12 2 5 116.90 23.07 1.042
13 2 5 45.67 22.01 1.094
14 2 5 168.61 24.72 1.151
1 3 5 109.64 13.99 1.095
2 3 5 2105.95 129.16 1.077
3 3 5 574.49 38.68 1.052
4 3 5 1089.97 69.28 1.024
5 3 5 3.95 13.45 0.998
6 3 5 934.85 61.13 0.976
7 3 5 122.13 19.85 0.963
8 3 5 126.30 19.70 0.959
9 3 5 52.81 18.36 0.966
10 3 5 88.59 20.66 0.985
11 3 5 109.37 20.83 1.015
12 3 5 266.23 28.78 1.056
13 3 5 44.44 20.79 1.105
14 3 5 15.93 21.53 1.160
0 4 5 1.83 12.05 1.109
1 4 5 64.78 12.87 1.104
2 4 5 437.67 31.18 1.089
3 4 5 132.23 16.19 1.067
4 4 5 121.08 17.44 1.042
5 4 5 84.40 16.03 1.018
6 4 5 53.54 15.19 0.998
7 4 5 4.26 17.11 0.985
8 4 5 249.84 26.03 0.981
9 4 5 28.85 18.26 0.988
10 4 5 65.62 20.87 1.005
11 4 5 34.01 20.87 1.033
12 4 5 15.31 20.70 1.071
13 4 5 14.83 21.65 1.118
1 5 5 119.37 16.49 1.091
2 5 5 128.53 16.98 1.080
3 5 5 218.09 21.21 1.063
4 5 5 1561.82 98.06 1.044
5 5 5 57.26 16.77 1.025
6 5 5 211.03 23.07 1.009
7 5 5 48.31 17.66 0.999
8 5 5 87.41 18.90 0.997
9 5 5 -1.72 19.84 1.004
10 5 5 237.49 29.24 1.021
11 5 5 65.72 22.14 1.048
12 5 5 134.47 24.78 1.085
13 5 5 -1.02 22.15 1.131
0 6 5 1202.01 76.74 1.068
1 6 5 35.69 15.96 1.067
2 6 5 591.15 41.64 1.060
3 6 5 90.82 17.25 1.049
4 6 5 34.55 16.54 1.035
5 6 5 35.90 18.35 1.022
6 6 5 526.50 39.47 1.012
7 6 5 187.90 24.37 1.006
8 6 5 1509.36 97.03 1.007
9 6 5 72.04 23.55 1.017
10 6 5 491.63 39.84 1.035
11 6 5 164.31 26.47 1.063
12 6 5 -16.47 23.04 1.100
1 7 5 45.29 17.50 1.041
2 7 5 462.83 35.39 1.037
3 7 5 491.81 37.57 1.031
4 7 5 1027.70 67.97 1.022
5 7 5 75.05 19.56 1.015
6 7 5 29.40 21.10 1.010
7 7 5 19.46 21.45 1.009
8 7 5 224.98 28.38 1.014
9 7 5 -12.65 23.04 1.026
10 7 5 459.05 39.37 1.046
11 7 5 29.36 22.84 1.076
0 8 5 372.96 33.18 1.021
1 8 5 70.18 21.27 1.020
2 8 5 12.14 20.15 1.018
3 8 5 42.31 21.03 1.014
4 8 5 17.99 21.77 1.010
5 8 5 55.15 22.08 1.007
6 8 5 276.15 29.55 1.006
7 8 5 36.72 23.63 1.009
8 8 5 100.64 25.27 1.018
9 8 5 36.56 25.26 1.033
10 8 5 43.18 24.84 1.057
1 9 5 -17.19 22.69 1.006
2 9 5 35.75 23.91 1.004
3 9 5 52.39 23.57 1.001
4 9 5 96.01 24.10 1.000
5 9 5 122.73 26.30 1.000
6 9 5 518.66 43.81 1.002
7 9 5 -6.35 25.38 1.009
8 9 5 2.18 25.20 1.021
9 9 5 30.39 25.97 1.040
0 10 5 458.19 40.69 0.998
1 10 5 246.86 31.14 0.995
2 10 5 130.09 27.02 0.992
3 10 5 30.47 25.81 0.991
4 10 5 91.26 27.35 0.990
5 10 5 -16.51 26.58 0.992
6 10 5 80.27 29.03 0.997
7 10 5 37.16 27.74 1.007
1 11 5 17.28 27.58 0.978
2 11 5 506.81 44.64 0.976
3 11 5 30.75 27.57 0.975
0 0 6 2548.77 155.59 0.945
1 0 6 107.47 14.70 0.932
2 0 6 6459.52 390.81 0.918
3 0 6 1045.01 67.30 0.904
4 0 6 24.49 14.78 0.891
5 0 6 1003.78 65.04 0.881
6 0 6 361.66 29.34 0.876
7 0 6 247.09 25.73 0.880
8 0 6 26.54 21.27 0.893
9 0 6 3746.32 229.96 0.917
10 0 6 1046.23 70.04 0.952
11 0 6 15.62 20.62 0.997
12 0 6 156.06 25.14 1.049
13 0 6 46.67 21.48 1.104
14 0 6 453.40 39.07 1.156
1 1 6 2256.16 138.51 0.986
2 1 6 1617.24 100.66 0.970
3 1 6 485.20 34.30 0.953
4 1 6 681.30 46.14 0.935
5 1 6 3045.40 186.61 0.920
6 1 6 1847.69 115.18 0.911
7 1 6 112.60 18.63 0.909
8 1 6 6468.81 392.55 0.917
9 1 6 119.82 21.37 0.937
10 1 6 245.40 26.55 0.967
11 1 6 17.37 21.01 1.007
12 1 6 395.57 34.89 1.056
13 1 6 812.41 57.47 1.110
14 1 6 110.23 23.96 1.162
0 2 6 5436.59 329.00 1.043
1 2 6 76.33 14.47 1.033
2 2 6 1889.80 116.82 1.017
3 2 6 16.49 13.34 0.997
4 2 6 218.41 21.12 0.976
5 2 6 16.80 14.35 0.958
6 2 6 1443.03 91.23 0.945
7 2 6 30.75 17.24 0.939
8 2 6 228.10 25.40 0.944
9 2 6 134.70 21.39 0.959
10 2 6 889.29 60.97 0.985
11 2 6 20.19 20.41 1.022
12 2 6 152.86 23.38 1.067
13 2 6 31.31 21.37 1.119
1 3 6 46.05 13.38 1.062
2 3 6 1697.71 105.59 1.047
3 3 6 877.45 57.22 1.028
4 3 6 1971.13 122.07 1.007
5 3 6 164.84 19.21 0.988
6 3 6 1137.20 73.29 0.973
7 3 6 209.63 23.79 0.966
8 3 6 3141.96 193.50 0.968
9 3 6 20.33 19.30 0.981
10 3 6 346.81 30.83 1.004
11 3 6 510.48 40.96 1.038
12 3 6 142.49 24.46 1.081
13 3 6 86.34 22.94 1.130
0 4 6 5180.71 314.48 1.078
1 4 6 2244.39 138.35 1.072
2 4 6 473.88 34.28 1.059
3 4 6 137.32 18.20 1.042
4 4 6 172.22 20.05 1.024
5 4 6 81.56 18.03 1.006
6 4 6 1065.62 69.46 0.993
7 4 6 1867.32 117.16 0.987
8 4 6 398.42 33.17 0.989
9 4 6 278.38 28.82 1.001
10 4 6 664.15 47.99 1.023
11 4 6 263.57 29.01 1.055
12 4 6 86.63 23.52 1.095
13 4 6 125.73 25.09 1.143
1 5 6 14.99 15.27 1.065
2 5 6 1146.59 73.80 1.056
3 5 6 2730.34 167.84 1.043
4 5 6 258.16 24.83 1.028
5 5 6 486.83 36.83 1.015
6 5 6 1819.71 114.30 1.005
7 5 6 109.53 20.50 1.001
8 5 6 1519.50 97.39 1.005
9 5 6 59.74 20.76 1.018
10 5 6 218.63 27.60 1.040
11 5 6 239.80 28.93 1.071
12 5 6 54.78 23.04 1.110
0 6 6 4037.33 246.56 1.052
1 6 6 63.32 17.75 1.050
2 6 6 849.78 57.26 1.044
3 6 6 27.03 17.40 1.035
4 6 6 124.74 20.60 1.025
5 6 6 24.17 18.81 1.016
6 6 6 602.32 44.68 1.011
7 6 6 258.86 28.11 1.011
8 6 6 264.73 28.58 1.017
9 6 6 15.23 22.55 1.032
10 6 6 463.16 39.30 1.055
11 6 6 23.54 22.50 1.086
1 7 6 413.22 34.96 1.033
2 7 6 2062.68 128.86 1.029
3 7 6 69.82 20.45 1.024
4 7 6 36.14 20.54 1.019
5 7 6 317.11 30.86 1.015
6 7 6 1416.77 91.84 1.014
7 7 6 251.52 29.38 1.017
8 7 6 1549.48 100.38 1.027
9 7 6 67.55 22.89 1.044
10 7 6 12.50 24.65 1.068
0 8 6 1488.96 96.00 1.021
1 8 6 1001.75 67.49 1.019
2 8 6 1065.09 71.14 1.017
3 8 6 756.44 53.67 1.015
4 8 6 251.96 29.10 1.013
5 8 6 238.59 29.78 1.012
6 8 6 370.50 35.84 1.015
7 8 6 45.32 24.97 1.022
8 8 6 40.62 25.23 1.035
9 8 6 873.38 62.53 1.054
1 9 6 646.51 48.73 1.011
2 9 6 875.60 61.75 1.009
3 9 6 201.68 29.00 1.008
4 9 6 63.40 25.70 1.008
5 9 6 747.69 55.33 1.011
6 9 6 611.68 48.34 1.016
7 9 6 12.01 26.09 1.026
8 9 6 842.65 61.83 1.042
0 10 6 1665.38 108.49 1.006
1 10 6 2.13 25.61 1.003
2 10 6 376.70 37.37 1.002
3 10 6 46.99 27.57 1.001
4 10 6 70.14 27.40 1.003
5 10 6 56.86 26.91 1.007
1 1 7 -14.68 14.68 0.982
2 1 7 1988.36 123.53 0.968
3 1 7 96.09 17.10 0.952
4 1 7 1188.82 76.68 0.938
5 1 7 59.78 16.58 0.928
6 1 7 271.29 25.55 0.923
7 1 7 54.39 17.97 0.926
8 1 7 150.54 22.63 0.939
9 1 7 175.57 24.30 0.961
10 1 7 204.68 26.03 0.994
11 1 7 3.80 21.49 1.036
12 1 7 173.44 24.64 1.083
13 1 7 -13.12 21.81 1.131
0 2 7 2773.80 170.11 1.026
1 2 7 144.12 18.14 1.015
2 2 7 1179.30 75.31 1.001
3 2 7 13.62 15.60 0.985
4 2 7 165.57 20.04 0.970
5 2 7 32.25 17.22 0.957
6 2 7 573.02 41.99 0.950
7 2 7 67.01 20.50 0.951
8 2 7 970.31 64.59 0.961
9 2 7 162.30 23.68 0.980
10 2 7 427.75 36.06 1.010
11 2 7 40.14 20.51 1.049
12 2 7 26.59 20.64 1.094
13 2 7 68.95 22.77 1.141
1 3 7 -6.49 14.82 1.037
2 3 7 1223.25 78.45 1.024
3 3 7 85.91 18.29 1.009
4 3 7 926.79 61.41 0.994
5 3 7 166.62 21.19 0.982
6 3 7 367.85 31.76 0.974
7 3 7 88.21 19.52 0.974
8 3 7 141.98 21.80 0.982
9 3 7 -3.59 21.10 1.000
10 3 7 249.68 29.22 1.027
11 3 7 41.61 22.55 1.064
12 3 7 223.41 26.96 1.107
0 4 7 195.46 22.23 1.051
1 4 7 59.02 17.09 1.045
2 4 7 12.90 16.53 1.035
3 4 7 22.14 16.53 1.022
4 4 7 38.78 17.26 1.009
5 4 7 -9.69 18.37 0.999
6 4 7 85.23 19.96 0.992
7 4 7 15.86 20.01 0.993
8 4 7 9.67 20.99 1.001
9 4 7 143.44 24.40 1.018
10 4 7 32.51 21.42 1.045
11 4 7 29.65 22.09 1.080
12 4 7 25.45 22.94 1.121
1 5 7 41.65 17.09 1.043
2 5 7 165.47 21.33 1.035
3 5 7 111.93 19.30 1.026
4 5 7 384.21 32.47 1.016
5 5 7 89.30 21.31 1.009
6 5 7 147.90 23.65 1.005
7 5 7 50.62 19.89 1.008
8 5 7 31.07 21.41 1.017
9 5 7 92. 23. 1.035
10 5 7 132.26 24.22 1.062
11 5 7 14.25 22.54 1.096
0 6 7 1403.92 90.17 1.037
1 6 7 235.28 25.61 1.034
2 6 7 342.16 31.10 1.029
3 6 7 132.99 22.35 1.023
4 6 7 146.72 22.90 1.018
5 6 7 63.63 21.06 1.014
6 6 7 417.73 36.33 1.014
7 6 7 33.22 22.98 1.019
8 6 7 648.09 48.67 1.031
9 6 7 1.00 23.19 1.051
10 6 7 291.68 31.79 1.078
1 7 7 281.85 29.46 1.025
2 7 7 417.61 36.12 1.022
3 7 7 52.63 20.79 1.019
4 7 7 1040.40 69.38 1.017
5 7 7 80.71 22.79 1.017
6 7 7 104.45 24.49 1.021
7 7 7 48.17 24.43 1.029
8 7 7 25.40 23.94 1.044
9 7 7 31.42 24.47 1.065
0 8 7 37.47 23.45 1.021
1 8 7 72.58 23.73 1.019
2 8 7 14.88 22.94 1.018
3 8 7 124.05 24.70 1.017
4 8 7 97.86 25.88 1.017
5 8 7 49.74 23.54 1.021
6 8 7 60.36 25.10 1.027
7 8 7 9.47 26.62 1.039
8 8 7 31.35 25.52 1.055
1 9 7 25.32 23.86 1.016
2 9 7 11.26 25.43 1.015
3 9 7 115.29 27.51 1.016
4 9 7 102.65 28.18 1.019
5 9 7 16.21 26.91 1.024
6 9 7 105.05 27.90 1.033
0 10 7 565.99 47.43 1.015
1 10 7 36.88 26.43 1.013
2 10 7 276.19 33.88 1.012
3 10 7 -3.42 27.69 1.013
0 0 8 1727.20 108.32 0.962
1 0 8 401.68 31.46 0.949
2 0 8 119.76 19.41 0.937
3 0 8 162.45 23.07 0.925
4 0 8 723.03 51.96 0.917
5 0 8 904.10 60.93 0.913
6 0 8 297.36 28.74 0.916
7 0 8 1185.55 78.48 0.926
8 0 8 334.26 31.92 0.946
9 0 8 626.49 47.14 0.974
10 0 8 71.24 22.77 1.010
11 0 8 1088.40 73.64 1.052
12 0 8 433.75 40.99 1.095
1 1 8 196.84 22.17 0.977
2 1 8 137.95 19.94 0.964
3 1 8 3712.12 228.16 0.952
4 1 8 1162.97 78.63 0.943
5 1 8 148.44 22.13 0.937
6 1 8 589.57 43.37 0.937
7 1 8 44.26 19.45 0.945
8 1 8 1287.45 84.09 0.962
9 1 8 29.14 21.74 0.988
10 1 8 116.41 23.90 1.022
11 1 8 689.26 51.39 1.062
12 1 8 158.95 26.49 1.105
0 2 8 1719.81 107.61 1.009
1 2 8 6.66 17.31 1.000
2 2 8 1346.90 86.61 0.989
3 2 8 463.64 36.87 0.977
4 2 8 525.27 41.46 0.967
5 2 8 605.94 44.70 0.960
6 2 8 308.98 29.53 0.959
7 2 8 109.29 21.91 0.966
8 2 8 125.96 23.00 0.980
9 2 8 -9.41 20.62 1.004
10 2 8 44.73 22.94 1.036
11 2 8 175.10 27.33 1.075
12 2 8 89.51 22.72 1.117
1 3 8 690.45 48.98 1.016
2 3 8 615.08 44.01 1.006
3 3 8 515.62 39.78 0.996
4 3 8 234.59 25.93 0.986
5 3 8 649.50 46.81 0.980
6 3 8 1331.12 86.34 0.979
7 3 8 366.50 33.22 0.985
8 3 8 1153.73 76.54 0.999
9 3 8 20.94 22.15 1.022
10 3 8 536.86 42.51 1.053
11 3 8 106.24 23.31 1.090
0 4 8 1458.42 93.95 1.028
1 4 8 1564.11 100.19 1.023
2 4 8 1706.87 108.10 1.016
3 4 8 725.61 51.54 1.007
4 4 8 152.12 23.83 1.000
5 4 8 2607.25 161.94 0.996
6 4 8 140.08 23.47 0.996
7 4 8 146.22 24.50 1.003
8 4 8 13.14 23.59 1.017
9 4 8 1513.46 98.11 1.039
10 4 8 310.96 32.47 1.069
11 4 8 101.05 25.35 1.106
1 5 8 815.87 56.98 1.024
2 5 8 725.08 51.67 1.019
3 5 8 421.74 35.86 1.013
4 5 8 144.77 23.86 1.009
5 5 8 448.23 37.93 1.007
6 5 8 939.99 64.45 1.010
7 5 8 75.96 22.95 1.018
8 5 8 777.22 55.57 1.034
9 5 8 62.18 22.93 1.057
10 5 8 163.01 26.98 1.086
0 6 8 790.06 56.09 1.024
1 6 8 303.21 30.06 1.021
2 6 8 923.89 63.23 1.019
3 6 8 13.90 23.02 1.016
4 6 8 154.52 25.47 1.015
5 6 8 865.28 60.45 1.016
6 6 8 164.71 27.14 1.022
7 6 8 56.05 23.62 1.033
8 6 8 30.41 23.68 1.050
9 6 8 409.56 37.61 1.073
1 7 8 37.33 22.51 1.020
2 7 8 420.96 38.10 1.019
3 7 8 1843.46 117.49 1.018
4 7 8 119.86 27.73 1.020
5 7 8 241.98 29.40 1.024
6 7 8 297.05 33.51 1.033
7 7 8 9.34 25.28 1.046
8 7 8 640.79 50.12 1.065
0 8 8 596.16 49.96 1.022
1 8 8 7.92 24.33 1.021
2 8 8 590.67 46.38 1.021
3 8 8 -13.18 24.99 1.023
4 8 8 141.44 27.55 1.026
5 8 8 320.36 34.99 1.033
6 8 8 94.77 27.75 1.044
7 8 8 530.50 45.38 1.059
1 9 8 -1.07 25.59 1.024
2 9 8 -23.88 25.88 1.025
3 9 8 1215.45 83.25 1.027
4 9 8 252.92 33.22 1.033
1 1 9 26.88 18.56 0.966
2 1 9 206.61 25.58 0.958
3 1 9 286.00 29.95 0.951
4 1 9 296.56 31.58 0.946
5 1 9 89.96 22.19 0.946
6 1 9 170.63 24.96 0.951
7 1 9 59.28 22.24 0.964
8 1 9 85.53 21.22 0.985
9 1 9 31.01 22.09 1.013
10 1 9 144.73 24.65 1.047
11 1 9 85.33 23.67 1.084
0 2 9 423.81 34.47 0.990
1 2 9 47.10 18.60 0.984
2 2 9 487.44 39.29 0.976
3 2 9 -12.99 20.57 0.970
4 2 9 42.06 20.72 0.965
5 2 9 47.18 20.73 0.965
6 2 9 528.34 41.83 0.970
7 2 9 641.86 48.16 0.982
8 2 9 239.21 27.51 1.001
9 2 9 61.06 23.12 1.028
10 2 9 18.49 22.81 1.061
11 2 9 61.16 24.03 1.098
1 3 9 66.50 21.05 0.996
2 3 9 77.45 21.64 0.991
3 3 9 755.07 54.00 0.985
4 3 9 510.32 40.70 0.982
5 3 9 220.93 28.78 0.982
6 3 9 168.33 26.12 0.988
7 3 9 -14.29 22.05 1.000
8 3 9 177.86 26.60 1.019
9 3 9 43.46 23.56 1.045
10 3 9 238.58 28.72 1.077
0 4 9 66.39 20.82 1.008
1 4 9 52.02 21.83 1.004
2 4 9 6.72 20.63 1.000
3 4 9 26.64 21.54 0.997
4 4 9 2.65 21.91 0.995
5 4 9 4.56 23.07 0.997
6 4 9 30.19 23.44 1.004
7 4 9 185.01 27.26 1.017
8 4 9 70.19 23.07 1.036
9 4 9 42.21 23.43 1.063
10 4 9 5.27 23.55 1.094
1 5 9 95.09 23.45 1.009
2 5 9 103.45 23.14 1.007
3 5 9 35.17 22.71 1.006
4 5 9 244.06 29.29 1.007
5 5 9 63.66 23.45 1.011
6 5 9 77.24 24.35 1.019
7 5 9 14.07 23.29 1.034
8 5 9 33.01 24.64 1.054
9 5 9 14.80 24.50 1.081
0 6 9 848.35 61.73 1.014
1 6 9 235.10 30.27 1.013
2 6 9 268.66 30.88 1.013
3 6 9 70.65 24.78 1.014
4 6 9 64.31 25.16 1.017
5 6 9 50.85 24.33 1.024
6 6 9 150.09 26.15 1.035
7 6 9 48.09 25.68 1.051
8 6 9 120.81 27.89 1.072
1 7 9 52.66 24.74 1.020
2 7 9 359.78 36.33 1.020
3 7 9 187.85 30.12 1.023
4 7 9 125.93 27.83 1.028
5 7 9 120.94 26.03 1.037
6 7 9 210.43 30.67 1.050
7 7 9 -6.56 26.23 1.067
0 8 9 -5.30 26.20 1.029
1 8 9 -12.77 25.97 1.028
2 8 9 65.35 25.80 1.030
3 8 9 53.06 26.91 1.034
4 8 9 74.61 25.76 1.041
5 8 9 64.60 26.50 1.051
0 0 10 502.50 40.35 0.936
1 0 10 267.18 29.24 0.933
2 0 10 140.26 25.30 0.929
3 0 10 482.02 40.47 0.928
4 0 10 83.02 24.78 0.930
5 0 10 819.29 60.62 0.936
6 0 10 16.10 21.76 0.948
7 0 10 1051.01 71.50 0.966
8 0 10 58.06 23.72 0.991
9 0 10 253.64 30.76 1.020
10 0 10 365.84 35.74 1.051
1 1 10 1404.25 91.33 0.951
2 1 10 522.39 42.41 0.948
3 1 10 2675.03 167.92 0.946
4 1 10 189.39 29.13 0.947
5 1 10 70.68 23.53 0.953
6 1 10 78.58 23.82 0.964
7 1 10 45.93 23.29 0.982
8 1 10 100.33 25.15 1.006
9 1 10 32.07 22.74 1.034
10 1 10 107.22 24.74 1.066
0 2 10 52.96 21.46 0.969
1 2 10 44.43 21.88 0.967
2 2 10 -3.61 22.91 0.964
3 2 10 620.07 49.18 0.963
4 2 10 210.23 30.82 0.965
5 2 10 1160.70 80.27 0.971
6 2 10 39.77 24.81 0.982
7 2 10 523.11 43.12 0.999
8 2 10 24.01 22.95 1.022
9 2 10 484.75 42.64 1.051
1 3 10 964.48 67.00 0.980
2 3 10 30.27 22.58 0.978
3 3 10 553.09 48.20 0.978
4 3 10 54.47 23.87 0.981
5 3 10 193.91 30.00 0.987
6 3 10 12.05 23.75 0.999
7 3 10 88.46 25.99 1.016
8 3 10 148.35 26.28 1.040
9 3 10 12.90 25.43 1.068
0 4 10 628.54 49.31 0.991
1 4 10 291.74 32.62 0.990
2 4 10 500.93 43.61 0.990
3 4 10 563.77 47.21 0.992
4 4 10 0.00 24.01 0.996
5 4 10 1103.42 77.85 1.004
6 4 10 61.44 23.89 1.017
7 4 10 247.26 29.65 1.035
8 4 10 381.55 36.15 1.059
1 5 10 473.81 42.53 1.001
3 5 10 729.59 56.77 1.005
4 5 10 24.33 24.11 1.011
5 5 10 547.26 45.49 1.021
6 5 10 75.80 27.76 1.035
7 5 10 68.68 25.12 1.054
0 6 10 482.45 43.49 1.012
1 6 10 73.62 26.04 1.013
2 6 10 337.77 38.53 1.015
3 6 10 250.88 32.73 1.020
4 6 10 21.10 26.08 1.027
5 6 10 914.16 65.92 1.039
6 6 10 118.72 27.32 1.054
1 7 10 166.77 30.59 1.028
2 7 10 162.32 29.93 1.031
3 7 10 899.49 66.42 1.036
4 7 10 81.67 27.63 1.045
1 1 11 -14.20 25.22 0.935
2 1 11 63.36 25.37 0.938
3 1 11 74.52 26.35 0.942
4 1 11 34.69 25.88 0.949
5 1 11 163.56 30.77 0.961
6 1 11 23.93 25.31 0.977
7 1 11 98.50 26.19 0.998
8 1 11 63.08 25.05 1.023
0 2 11 232.46 28.82 0.951
1 2 11 341.32 34.79 0.953
2 2 11 93.89 25.44 0.955
3 2 11 11.36 25.66 0.960
4 2 11 52.42 25.82 0.967
5 2 11 82.05 27.95 0.979
6 2 11 60.69 28.30 0.996
7 2 11 235.87 32.60 1.017
8 2 11 131.18 28.33 1.042
1 3 11 38.91 25.05 0.969
2 3 11 51.55 25.39 0.972
3 3 11 143.79 31.06 0.977
4 3 11 48.59 24.92 0.986
5 3 11 39.67 26.46 0.998
6 3 11 35.95 25.77 1.015
7 3 11 104.03 27.11 1.037
0 4 11 7.31 24.90 0.984
1 4 11 12.54 25.74 0.986
2 4 11 33.64 26.13 0.989
3 4 11 74.27 27.46 0.996
4 4 11 -5.36 25.49 1.005
5 4 11 45.69 26.66 1.018
6 4 11 161.07 29.46 1.036
1 5 11 10.75 25.93 1.004
2 5 11 137.11 30.83 1.008
3 5 11 213.22 31.99 1.015
4 5 11 61.52 27.67 1.026
5 5 11 69.99 28.38 1.040
0 6 11 17.73 26.26 1.023
1 6 11 143.15 30.34 1.025
2 6 11 200.51 31.30 1.030
3 6 11 -16.82 28.14 1.038
0 0 12 261.25 33.49 0.903
1 0 12 137.35 29.18 0.908
2 0 12 397.61 38.63 0.914
3 0 12 272.98 33.78 0.924
4 0 12 56.64 29.58 0.936
5 0 12 63.08 30.75 0.952
6 0 12 37.28 27.82 0.972
1 1 12 304.05 35.88 0.929
2 1 12 675.85 53.82 0.935
3 1 12 224.52 33.13 0.945
4 1 12 73.07 29.62 0.957
5 1 12 -9.36 28.61 0.973
0 2 12 1362.25 91.19 0.947
1 2 12 19.27 27.71 0.951
2 2 12 263.68 33.86 0.957
3 2 12 114.23 31.71 0.966
4 2 12 138.04 32.42 0.979
5 2 12 128.78 33.67 0.995
1 3 12 229.27 34.03 0.973
2 3 12 177.44 33.06 0.980
3 3 12 76.56 28.19 0.989
4 3 12 167.91 33.59 1.002
0 4 12 1664.81 111.91 0.995
1 4 12 -28.35 28.35 0.998
2 4 12 28.65 26.99 1.005
3 4 12 104.72 31.00 1.015
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 56154
_shelx_res_file
;
TITL diastb Final refinements
diastbxrigid.res
created by SHELXL-2018/3 at 21:03:00 on 17-Dec-2021
CELL 0.7107 16.53 12.808 13.462 90. 90. 90.
ZERR 8 0.10 .05 .07 0.0 .00 0.0
LATT 1
SYMM 1/2-x, -y, 1/2+z,
SYMM -x, 1/2+y, 1/2-z,
SYMM 0.5+x, 0.5-y, -z,
SFAC Br S O C H
UNIT 16 8 16 112 96
L.S. 10
BOND $H
FMAP -2
PLAN 20
ACTA
MPLA 6 C3 C4 C5 C6 C7 C8 C1 S Br1
MPLA 6 C9 C10 C11 C12 C13 C14 C2 S Br2
EQIV_$1 1-x,y-1/2,1.5-z,
EQIV_$2 1.5-x,y-1/2, z,
EQIV_$3 1.5-x,1-y,z-1/2,
EQIV_$4 x,1.5-y,z-1/2,
EQIV_$5 1-x,1-y,1-z
EQIV_$6 1.5-x,-1/2+y,z
HTAB
HTAB C6 O1_$1
HTAB C7 O1_$1
HTAB C11 O1_$2
HTAB C12 O2_$3
HTAB C14 O1_$4
HTAB C14 O2_$4
HTAB C7 Br1_$5
HTAB C8 Br2_$6
HTAB C13 Br2_$4
TEMP 22(2)
SIZE 0.6 0.5 0.4
CONF
WGHT 0.000000
FVAR 0.37166
BR1 1 0.534601 0.753928 0.425152 11.00000 0.04654 0.04881 =
0.04824 0.00878 -0.00896 -0.00378
BR2 1 0.810892 0.869355 0.538309 11.00000 0.05070 0.04519 =
0.08167 -0.01163 -0.00076 -0.01525
S 2 0.663951 0.745180 0.588541 11.00000 0.04046 0.03892 =
0.03973 -0.00286 -0.00449 -0.00380
O1 3 0.632711 0.842732 0.624496 11.00000 0.05562 0.04326 =
0.05535 -0.01821 -0.00008 0.00109
O2 3 0.702446 0.674582 0.656489 11.00000 0.04920 0.06562 =
0.04184 0.01404 -0.00974 0.00539
C1 4 0.582755 0.670730 0.531491 11.00000 0.03210 0.02668 =
0.04572 -0.00065 0.00539 0.00166
AFIX 13
H1 5 0.605758 0.607183 0.502400 11.00000 -1.20000
AFIX 0
C2 4 0.731950 0.771549 0.485656 11.00000 0.03982 0.04169 =
0.03534 0.01071 -0.00714 -0.00923
AFIX 13
H2 5 0.701115 0.807103 0.433486 11.00000 -1.20000
AFIX 66 1.3720
C3 4 0.521920 0.639775 0.609071 11.00000 0.04011 0.02409 =
0.03766 -0.00498 -0.00444 -0.00029
C4 4 0.471411 0.711558 0.652387 11.00000 0.04702 0.05044 =
0.04088 0.00576 -0.00082 0.00597
AFIX 43
H4 5 0.474013 0.781339 0.633557 11.00000 -1.20000
AFIX 65 1.3720
C5 4 0.417062 0.680395 0.723481 11.00000 0.04919 0.05704 =
0.05825 -0.01594 0.00131 0.01041
AFIX 43
H5 5 0.382825 0.729053 0.752842 11.00000 -1.20000
AFIX 65 1.3720
C6 4 0.413222 0.577450 0.751261 11.00000 0.05637 0.08552 =
0.04336 -0.01373 0.00416 -0.01868
AFIX 43
H6 5 0.376382 0.556327 0.799451 11.00000 -1.20000
AFIX 65 1.3720
C7 4 0.463731 0.505666 0.707946 11.00000 0.07993 0.03682 =
0.07039 0.00619 0.01069 -0.01457
AFIX 43
H7 5 0.461127 0.435885 0.726776 11.00000 -1.20000
AFIX 65 1.3720
C8 4 0.518080 0.536827 0.636851 11.00000 0.05787 0.03460 =
0.05218 -0.01136 0.01388 0.00018
AFIX 43
H8 5 0.552316 0.488169 0.607490 11.00000 -1.20000
AFIX 66 1.3720
C9 4 0.769828 0.675736 0.441237 11.00000 0.04284 0.03127 =
0.05644 0.01460 0.00321 -0.00520
C10 4 0.830715 0.621724 0.487679 11.00000 0.04879 0.03923 =
0.03636 0.00622 0.00711 0.00327
AFIX 43
H10 5 0.848985 0.643029 0.549794 11.00000 -1.20000
AFIX 65 1.3720
C11 4 0.864648 0.536282 0.442484 11.00000 0.06683 0.03709 =
0.07296 0.00195 -0.00414 0.00406
AFIX 43
H11 5 0.905920 0.499671 0.473964 11.00000 -1.20000
AFIX 65 1.3720
C12 4 0.837695 0.504850 0.350846 11.00000 0.06846 0.03371 =
0.06935 -0.00503 0.02734 -0.00672
AFIX 43
H12 5 0.860697 0.446934 0.320211 11.00000 -1.20000
AFIX 65 1.3720
C13 4 0.776809 0.558861 0.304403 11.00000 0.06254 0.05260 =
0.04604 -0.00387 0.00554 -0.01081
AFIX 43
H13 5 0.758539 0.537555 0.242287 11.00000 -1.20000
AFIX 65 1.3720
C14 4 0.742875 0.644303 0.349597 11.00000 0.04856 0.03442 =
0.04659 0.00768 -0.00929 -0.00238
AFIX 43
H14 5 0.701603 0.680914 0.318116 11.00000 -1.20000
AFIX 0
HKLF 4
REM diastb Final refinements
REM wR2 = 0.1054, GooF = S = 1.104, Restrained GooF = 1.104 for all data
REM R1 = 0.0460 for 1059 Fo > 4sig(Fo) and 0.0632 for all 1334 data
REM 148 parameters refined using 0 restraints
END
WGHT 0.0000 0.0000
REM Instructions for potential hydrogen bonds
HTAB C2 Br1
REM Highest difference peak 0.332, deepest hole -0.339, 1-sigma level 0.083
Q1 1 0.7752 0.7683 0.4193 11.00000 0.05 -0.34
Q2 1 0.5957 0.4527 0.5343 11.00000 0.05 0.33
Q3 1 0.3404 0.7383 0.6422 11.00000 0.05 0.32
Q4 1 0.8017 0.6367 0.1767 11.00000 0.05 0.32
Q5 1 0.3464 0.5682 0.7909 11.00000 0.05 0.31
Q6 1 0.9201 0.5534 0.5152 11.00000 0.05 -0.29
Q7 1 0.7201 0.7650 0.5423 11.00000 0.05 0.29
Q8 1 0.6003 0.7830 0.7363 11.00000 0.05 0.27
Q9 1 0.9516 0.6299 0.5674 11.00000 0.05 0.27
Q10 1 0.4685 0.6845 0.5711 11.00000 0.05 -0.27
Q11 1 0.5936 0.6513 0.4630 11.00000 0.05 -0.27
Q12 1 0.6175 0.7962 0.4391 11.00000 0.05 0.27
Q13 1 0.5346 0.7546 0.3598 11.00000 0.05 -0.27
Q14 1 0.4262 0.6981 0.4375 11.00000 0.05 0.26
Q15 1 0.4545 0.7250 0.4279 11.00000 0.05 0.26
Q16 1 0.8439 0.9775 0.4807 11.00000 0.05 -0.26
Q17 1 0.7278 0.4555 0.2152 11.00000 0.05 -0.26
Q18 1 0.7121 0.6135 0.4792 11.00000 0.05 0.25
Q19 1 0.6612 0.7320 0.3256 11.00000 0.05 0.25
Q20 1 0.6261 0.6902 0.4240 11.00000 0.05 0.25
;
_shelx_res_checksum 3357
loop_
_space_group_symop_operation_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_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.53460(5) 0.75393(8) 0.42515(7) 0.0479(4) Uani d 1 . .
Br Br2 0.81089(6) 0.86936(8) 0.53831(8) 0.0592(4) Uani d 1 . .
S S 0.66395(13) 0.74518(19) 0.58854(17) 0.0397(7) Uani d 1 . .
O O1 0.6327(4) 0.8427(5) 0.6245(5) 0.0514(18) Uani d 1 . .
O O2 0.7024(4) 0.6746(5) 0.6565(4) 0.0522(18) Uani d 1 . .
C C1 0.5828(5) 0.6707(6) 0.5315(6) 0.035(2) Uani d 1 . .
H H1 0.605758 0.607183 0.502400 0.042 Uiso calc 1 . .
C C2 0.7319(5) 0.7715(6) 0.4857(6) 0.039(2) Uani d 1 . .
H H2 0.701115 0.807103 0.433486 0.047 Uiso calc 1 . .
C C3 0.5219(3) 0.6398(5) 0.6091(4) 0.034(2) Uani d 1 . .
C C4 0.4714(4) 0.7116(4) 0.6524(5) 0.046(3) Uani d 1 . .
H H4 0.474013 0.781339 0.633557 0.055 Uiso calc 1 . .
C C5 0.4171(4) 0.6804(6) 0.7235(5) 0.055(3) Uani d 1 . .
H H5 0.382825 0.729053 0.752842 0.066 Uiso calc 1 . .
C C6 0.4132(3) 0.5774(7) 0.7513(4) 0.062(3) Uani d 1 . .
H H6 0.376382 0.556327 0.799451 0.074 Uiso calc 1 . .
C C7 0.4637(4) 0.5057(4) 0.7079(5) 0.062(3) Uani d 1 . .
H H7 0.461127 0.435885 0.726776 0.075 Uiso calc 1 . .
C C8 0.5181(4) 0.5368(5) 0.6369(5) 0.048(3) Uani d 1 . .
H H8 0.552316 0.488169 0.607490 0.058 Uiso calc 1 . .
C C9 0.7698(4) 0.6757(4) 0.4412(5) 0.044(3) Uani d 1 . .
C C10 0.8307(4) 0.6217(5) 0.4877(4) 0.041(2) Uani d 1 . .
H H10 0.848985 0.643029 0.549794 0.050 Uiso calc 1 . .
C C11 0.8646(3) 0.5363(5) 0.4425(6) 0.059(3) Uani d 1 . .
H H11 0.905920 0.499671 0.473964 0.071 Uiso calc 1 . .
C C12 0.8377(4) 0.5049(4) 0.3508(6) 0.057(3) Uani d 1 . .
H H12 0.860697 0.446934 0.320211 0.069 Uiso calc 1 . .
C C13 0.7768(4) 0.5589(6) 0.3044(4) 0.054(3) Uani d 1 . .
H H13 0.758539 0.537555 0.242287 0.064 Uiso calc 1 . .
C C14 0.7429(3) 0.6443(5) 0.3496(5) 0.043(3) Uani d 1 . .
H H14 0.701603 0.680914 0.318116 0.052 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Br1 0.0465(6) 0.0488(7) 0.0482(6) -0.0038(5) -0.0090(5) 0.0088(5)
Br2 0.0507(7) 0.0452(7) 0.0817(8) -0.0152(5) -0.0008(6) -0.0116(6)
S 0.0405(14) 0.0389(15) 0.0397(15) -0.0038(13) -0.0045(12) -0.0029(13)
O1 0.056(4) 0.043(4) 0.055(4) 0.001(3) 0.000(3) -0.018(4)
O2 0.049(4) 0.066(4) 0.042(4) 0.005(4) -0.010(3) 0.014(4)
C1 0.032(5) 0.027(5) 0.046(6) 0.002(4) 0.005(5) -0.001(5)
C2 0.040(6) 0.042(7) 0.035(5) -0.009(5) -0.007(5) 0.011(5)
C3 0.040(6) 0.024(6) 0.038(6) 0.000(5) -0.004(5) -0.005(5)
C4 0.047(7) 0.050(7) 0.041(6) 0.006(6) -0.001(5) 0.006(5)
C5 0.049(7) 0.057(8) 0.058(8) 0.010(6) 0.001(6) -0.016(6)
C6 0.056(8) 0.086(9) 0.043(6) -0.019(7) 0.004(6) -0.014(7)
C7 0.080(8) 0.037(7) 0.070(8) -0.015(7) 0.011(6) 0.006(6)
C8 0.058(8) 0.035(7) 0.052(7) 0.000(5) 0.014(6) -0.011(5)
C9 0.043(6) 0.031(6) 0.056(8) -0.005(5) 0.003(5) 0.015(6)
C10 0.049(7) 0.039(6) 0.036(6) 0.003(5) 0.007(5) 0.006(6)
C11 0.067(8) 0.037(7) 0.073(9) 0.004(6) -0.004(7) 0.002(6)
C12 0.068(8) 0.034(6) 0.069(9) -0.007(6) 0.027(6) -0.005(6)
C13 0.063(8) 0.053(8) 0.046(7) -0.011(6) 0.006(6) -0.004(6)
C14 0.049(6) 0.034(7) 0.047(7) -0.002(5) -0.009(6) 0.008(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 S O1 . . 119.5(5) ?
O2 S C1 . . 105.4(5) ?
O1 S C1 . . 109.5(5) ?
O2 S C2 . . 109.2(5) ?
O1 S C2 . . 108.5(4) ?
C1 S C2 . . 103.4(5) ?
C3 C1 S . . 109.8(7) ?
C3 C1 Br1 . . 112.4(6) ?
S C1 Br1 . . 108.9(5) ?
C3 C1 H1 . . 108.6 ?
S C1 H1 . . 108.6 ?
Br1 C1 H1 . . 108.6 ?
C9 C2 S . . 114.2(5) ?
C9 C2 Br2 . . 113.1(6) ?
S C2 Br2 . . 104.9(5) ?
C9 C2 H2 . . 108.1 ?
S C2 H2 . . 108.1 ?
Br2 C2 H2 . . 108.1 ?
C4 C3 C8 . . 120.0 ?
C4 C3 C1 . . 121.7(6) ?
C8 C3 C1 . . 118.3(6) ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C7 C6 C5 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C6 C7 C8 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C7 C8 C3 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C3 C8 H8 . . 120.0 ?
C10 C9 C14 . . 120.0 ?
C10 C9 C2 . . 122.4(6) ?
C14 C9 C2 . . 117.5(6) ?
C11 C10 C9 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C11 C12 H12 . . 120.0 ?
C12 C13 C14 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C9 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C9 C14 H14 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C1 . 1.954(10) ?
Br2 C2 . 1.943(10) ?
S O2 . 1.435(7) ?
S O1 . 1.436(7) ?
S C1 . 1.817(10) ?
S C2 . 1.815(11) ?
C1 C3 . 1.503(11) ?
C1 H1 . 0.9800 ?
C2 C9 . 1.502(10) ?
C2 H2 . 0.9800 ?
C3 C4 . 1.3720 ?
C3 C8 . 1.3720 ?
C4 C5 . 1.3720 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3720 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.3720 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.3720 ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.3720 ?
C9 C14 . 1.3720 ?
C10 C11 . 1.3720 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.3720 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.3720 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.3720 ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 O1 3_646 0.93 2.92 3.523(14) 123.4 yes
C7 H7 O1 3_646 0.93 2.80 3.462(13) 129.1 yes
C11 H11 O1 8_755 0.93 2.92 3.486(14) 120.1 yes
C12 H12 O2 2_664 0.93 2.89 3.545(15) 128.3 yes
C14 H14 O1 7_575 0.93 2.86 3.539(17) 130.8 yes
C14 H14 O2 7_575 0.93 2.86 3.548(14) 132.1 yes
C7 H7 Br1 5_666 0.93 3.18 3.777(14) 124.0 yes
C8 H8 Br2 8_755 0.93 2.88 3.789(15) 165.7 yes
C13 H13 Br2 7_575 0.93 3.12 3.741(19) 126.1 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 S C1 C3 . . . . 63.6(6) ?
O1 S C1 C3 . . . . -66.2(6) ?
C2 S C1 C3 . . . . 178.3(5) ?
O2 S C1 Br1 . . . . -172.9(4) ?
O1 S C1 Br1 . . . . 57.3(5) ?
C2 S C1 Br1 . . . . -58.3(5) ?
O2 S C2 C9 . . . . 47.6(7) ?
O1 S C2 C9 . . . . 179.5(6) ?
C1 S C2 C9 . . . . -64.3(7) ?
O2 S C2 Br2 . . . . -76.8(6) ?
O1 S C2 Br2 . . . . 55.1(5) ?
C1 S C2 Br2 . . . . 171.3(4) ?
S C1 C3 C4 . . . . 71.0(6) ?
Br1 C1 C3 C4 . . . . -50.4(7) ?
S C1 C3 C8 . . . . -108.5(5) ?
Br1 C1 C3 C8 . . . . 130.1(4) ?
C8 C3 C4 C5 . . . . 0.0 ?
C1 C3 C4 C5 . . . . -179.5(6) ?
C3 C4 C5 C6 . . . . 0.0 ?
C4 C5 C6 C7 . . . . 0.0 ?
C5 C6 C7 C8 . . . . 0.0 ?
C6 C7 C8 C3 . . . . 0.0 ?
C4 C3 C8 C7 . . . . 0.0 ?
C1 C3 C8 C7 . . . . 179.5(6) ?
S C2 C9 C10 . . . . -74.4(7) ?
Br2 C2 C9 C10 . . . . 45.5(7) ?
S C2 C9 C14 . . . . 107.3(6) ?
Br2 C2 C9 C14 . . . . -132.8(4) ?
C14 C9 C10 C11 . . . . 0.0 ?
C2 C9 C10 C11 . . . . -178.2(6) ?
C9 C10 C11 C12 . . . . 0.0 ?
C10 C11 C12 C13 . . . . 0.0 ?
C11 C12 C13 C14 . . . . 0.0 ?
C12 C13 C14 C9 . . . . 0.0 ?
C10 C9 C14 C13 . . . . 0.0 ?
C2 C9 C14 C13 . . . . 178.3(5) ?
_cod_database_fobs_code 1565984