#------------------------------------------------------------------------------
#$Date: 2022-10-14 03:46:53 +0200 (Fri, 14 Oct 2022) $
#$Revision: 278580 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/26/2022686.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_2022686
loop_
_publ_author_name
'Blockhaus, Tobias'
'S\"unkel, Karlheinz'
_publ_section_title
;
Isolation and crystal and molecular structures of [(C5H2Br3)2Fe],
[(C5HBr4)2Fe] and [(C5Br5)(C5Br4HgBr)Fe]
;
_journal_coeditor_code QW3001
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S205322962200955X
_journal_volume 78
_journal_year 2022
_chemical_formula_iupac '[Fe Hg Br (C5 Br4) (C5 Br5)]'
_chemical_formula_moiety 'C10 Br10 Fe Hg'
_chemical_formula_sum 'C10 Br10 Fe Hg'
_chemical_formula_weight 1175.64
_chemical_name_systematic
(1-Bromomercurio-2,3,4,5-tetrabromocyclopentadienyl)(1,2,3,4,5-pentabromocyclopentadienyl)iron(II)
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_primary dual
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90.6890(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.9784(3)
_cell_length_b 14.0971(4)
_cell_length_c 15.8485(4)
_cell_measurement_reflns_used 9571
_cell_measurement_temperature 295(2)
_cell_measurement_theta_max 26.0975
_cell_measurement_theta_min 2.5940
_cell_volume 2005.79(10)
_computing_cell_refinement
;
APEX2 (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 295(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'D8 Venture'
_diffrn_measurement_method 'mix of omega and phi scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0502
_diffrn_reflns_av_unetI/netI 0.0298
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 33353
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.384
_diffrn_reflns_theta_min 2.890
_diffrn_source 'rotating anode generator'
_exptl_absorpt_coefficient_mu 28.279
_exptl_absorpt_correction_T_max 0.3323
_exptl_absorpt_correction_T_min 0.1931
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 3.893
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description rod
_exptl_crystal_F_000 2064
_exptl_crystal_size_max 0.060
_exptl_crystal_size_mid 0.020
_exptl_crystal_size_min 0.020
_refine_diff_density_max 1.631
_refine_diff_density_min -1.239
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.058
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 199
_refine_ls_number_reflns 4098
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.058
_refine_ls_R_factor_all 0.0565
_refine_ls_R_factor_gt 0.0362
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+17.6846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0833
_refine_ls_wR_factor_ref 0.0920
_reflns_number_gt 3154
_reflns_number_total 4098
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file qw3001sup1.cif
_cod_data_source_block compd_8
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022686
_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 0.282
_shelx_estimated_absorpt_t_max 0.602
_shelx_hkl_file
;
-1 0 0 0.29 0.22
-1 0 0 -0.39 0.14
-1 0 0 -0.11 0.09
2 0 0 201.09 7.20
2 0 0 201.73 7.63
-2 0 0 201.98 7.70
-2 0 0 204.50 7.63
-2 0 0 203.34 7.18
2 0 0 211.07 7.73
3 0 0 3.04 1.17
3 0 0 3.08 1.56
-3 0 0 5.81 1.11
-3 0 0 2.69 1.33
-3 0 0 6.09 1.50
3 0 0 3.44 0.98
-4 0 0 495.78 18.72
4 0 0 506.88 17.69
4 0 0 520.43 18.57
4 0 0 513.08 18.72
-4 0 0 505.42 17.60
-5 0 0 2.03 2.03
5 0 0 1.33 2.05
-5 0 0 -0.09 1.36
5 0 0 3.06 2.33
5 0 0 2.34 1.56
-5 0 0 -1.59 1.80
-6 0 0 52.68 3.69
6 0 0 57.10 5.47
-6 0 0 61.31 5.73
6 0 0 53.23 5.13
-6 0 0 49.33 4.66
7 0 0 1.60 3.11
-7 0 0 3.55 2.05
7 0 0 -0.23 2.25
-7 0 0 -0.15 3.58
7 0 0 0.19 3.28
-8 0 0 65.30 4.80
8 0 0 47.79 4.61
-8 0 0 62.41 7.22
8 0 0 57.13 6.45
9 0 0 0.99 4.32
-9 0 0 1.00 2.74
-9 0 0 3.35 5.05
9 0 0 1.53 2.90
-10 0 0 60.38 5.30
10 0 0 56.95 7.49
-10 0 0 55.39 7.43
10 0 0 47.64 5.20
-11 0 0 0.72 3.34
11 0 0 5.34 5.46
-11 0 0 0.89 2.97
-11 0 0 -4.82 4.38
2 -1 0 0.50 0.82
2 -1 0 1.27 0.80
-2 -1 0 1.23 0.59
2 -1 0 2.60 1.05
-2 -1 0 0.60 0.72
-2 -1 0 0.12 0.78
-2 1 0 1.17 0.81
-2 1 0 0.29 1.06
-2 1 0 2.69 0.74
2 1 0 -0.10 0.73
2 1 0 1.98 0.88
2 1 0 1.26 0.62
3 -1 0 1934.03 64.79
3 -1 0 1906.03 64.58
3 -1 0 1919.99 64.14
3 1 0 1959.56 64.88
3 1 0 1993.66 64.85
-3 1 0 1940.99 64.84
4 -1 0 324.79 12.76
4 -1 0 336.59 12.71
-4 -1 0 319.68 12.88
-4 -1 0 340.57 12.86
-4 -1 0 349.22 11.84
4 -1 0 320.61 11.96
-4 1 0 314.74 12.93
4 1 0 319.76 11.81
-4 1 0 313.74 11.87
4 1 0 327.74 12.91
4 1 0 340.32 12.95
-4 1 0 335.24 12.76
5 -1 0 0.38 2.23
-5 -1 0 -1.05 1.91
5 -1 0 1.13 1.45
-5 -1 0 1.90 2.60
-5 -1 0 0.06 1.38
5 -1 0 2.30 2.13
5 1 0 0.02 2.19
5 1 0 1.80 2.34
-5 1 0 1.72 1.91
5 1 0 4.12 1.61
-5 1 0 0.04 1.89
-5 1 0 1.61 1.55
6 -1 0 4.80 1.83
6 -1 0 0.47 2.44
-6 -1 0 0.04 2.41
-6 -1 0 0.11 2.13
6 -1 0 -0.96 2.42
-6 -1 0 1.47 1.65
-6 1 0 3.86 1.77
6 1 0 -1.49 2.51
-6 1 0 1.61 3.03
-6 1 0 2.62 2.55
6 1 0 0.71 2.69
6 1 0 3.72 2.09
-7 -1 0 109.02 7.43
-7 -1 0 125.87 6.12
-7 -1 0 121.99 8.49
7 -1 0 126.55 7.94
7 -1 0 125.18 6.54
7 -1 0 108.39 7.69
-7 1 0 126.12 8.60
7 1 0 108.74 7.86
-7 1 0 121.37 7.60
7 1 0 110.07 6.16
-7 1 0 127.19 7.00
7 1 0 123.12 8.06
-8 -1 0 21.01 4.43
8 -1 0 18.02 4.48
-8 -1 0 20.20 3.13
8 -1 0 19.41 3.50
-8 1 0 11.87 3.94
8 1 0 17.55 3.47
-8 1 0 21.91 5.38
8 1 0 22.50 4.35
-8 1 0 17.20 3.12
-9 -1 0 18.82 3.26
-9 -1 0 11.33 5.63
9 -1 0 15.71 3.65
9 -1 0 26.00 5.24
-9 1 0 14.66 3.18
9 1 0 18.71 5.04
9 1 0 19.15 3.61
-9 1 0 19.43 5.90
-10 -1 0 11.68 3.29
10 -1 0 18.13 5.97
-10 -1 0 5.00 6.09
-10 1 0 15.02 3.38
-10 1 0 14.77 3.46
-10 1 0 16.83 6.58
10 1 0 3.56 4.80
10 1 0 12.28 3.78
11 -1 0 9.04 6.27
-11 -1 0 5.82 3.30
-11 1 0 2.00 3.70
11 1 0 11.29 6.12
-11 1 0 -0.66 3.17
-11 1 0 19.08 6.87
0 -2 0 8.50 1.13
0 2 0 11.43 1.21
0 2 0 9.20 0.77
1 -2 0 51.68 2.27
-1 -2 0 47.88 2.18
-1 -2 0 51.25 2.55
-1 -2 0 47.64 2.48
1 -2 0 47.59 2.35
1 2 0 51.50 2.46
1 2 0 50.07 2.21
-1 2 0 49.51 2.33
-1 2 0 43.15 2.27
1 2 0 48.25 2.42
-1 2 0 47.34 2.15
-1 2 0 49.38 2.48
-2 -2 0 371.52 14.05
-2 -2 0 394.34 14.08
-2 -2 0 403.07 13.48
2 -2 0 388.53 13.79
2 -2 0 391.09 13.75
-2 2 0 401.83 13.76
2 2 0 396.36 14.10
2 2 0 375.40 13.45
-2 2 0 391.61 13.78
-2 2 0 395.27 13.76
2 2 0 391.67 14.11
-2 2 0 391.66 13.53
-2 2 0 401.68 14.04
-3 -2 0 382.07 14.66
-3 -2 0 389.09 13.42
-3 -2 0 385.85 14.32
3 -2 0 359.78 13.64
3 -2 0 393.43 13.97
3 2 0 367.84 13.40
3 2 0 389.70 14.31
-3 2 0 388.86 14.27
-3 2 0 386.54 13.72
3 2 0 376.31 14.34
-3 2 0 398.48 14.01
-3 2 0 396.27 14.01
-4 -2 0 35.37 3.36
-4 -2 0 33.92 3.34
4 -2 0 31.31 2.84
4 -2 0 37.05 3.34
4 -2 0 28.64 2.54
-4 -2 0 26.82 2.30
-4 2 0 28.22 3.10
-4 2 0 29.94 2.64
-4 2 0 31.28 2.48
4 2 0 32.28 3.29
4 2 0 28.17 2.38
4 2 0 31.51 3.35
-4 2 0 31.79 3.01
-5 -2 0 141.68 6.11
-5 -2 0 131.22 7.03
-5 -2 0 162.12 8.03
5 -2 0 143.21 6.46
5 -2 0 139.69 7.36
5 -2 0 148.75 7.34
-5 2 0 118.50 7.43
5 2 0 146.21 7.37
-5 2 0 138.66 7.06
5 2 0 144.31 6.17
-5 2 0 144.48 6.51
5 2 0 149.86 7.71
-5 2 0 145.22 7.15
6 -2 0 10.84 2.48
-6 -2 0 11.38 3.03
-6 -2 0 10.11 2.10
-6 -2 0 5.63 2.69
6 -2 0 7.74 3.01
6 -2 0 7.42 3.13
-6 2 0 4.93 2.66
6 2 0 5.31 3.13
-6 2 0 9.10 2.83
-6 2 0 6.36 2.28
-6 2 0 9.77 3.07
6 2 0 5.95 2.94
-7 -2 0 172.79 9.99
-7 -2 0 197.46 10.14
-7 -2 0 184.85 8.16
7 -2 0 185.30 8.53
7 -2 0 194.27 9.92
-7 2 0 191.08 8.59
-7 2 0 195.49 9.79
7 2 0 186.95 10.30
-7 2 0 191.25 9.75
7 2 0 196.16 8.40
-7 2 0 193.95 10.22
7 2 0 176.15 10.16
8 -2 0 31.72 5.08
-8 -2 0 35.72 3.71
8 -2 0 37.63 4.31
-8 -2 0 37.12 5.66
-8 2 0 27.90 4.75
-8 2 0 32.33 5.33
-8 2 0 31.70 3.76
8 2 0 33.93 5.46
-8 2 0 24.24 3.77
8 2 0 31.38 3.78
9 -2 0 19.85 5.15
-9 -2 0 12.06 5.74
-9 -2 0 19.82 3.30
-9 2 0 17.75 3.26
-9 2 0 21.34 3.76
9 2 0 19.50 5.33
-9 2 0 20.60 6.01
9 2 0 12.46 3.44
-10 -2 0 13.41 6.28
-10 -2 0 8.96 3.34
10 -2 0 14.32 5.22
-10 2 0 6.19 3.40
-10 2 0 10.21 3.41
10 2 0 9.94 3.49
-10 2 0 19.36 6.62
10 2 0 15.26 5.62
-11 -2 0 58.26 10.74
-11 -2 0 52.47 5.07
11 -2 0 52.53 8.30
11 2 0 46.61 7.65
-11 2 0 39.44 8.15
-11 2 0 37.72 5.05
0 -3 0 3.00 0.78
0 -3 0 1.13 1.21
0 -3 0 0.85 1.13
0 3 0 2.43 1.06
0 3 0 0.22 0.97
0 3 0 -0.16 0.69
1 -3 0 157.40 6.64
1 -3 0 162.36 6.38
-1 -3 0 152.44 6.36
-1 -3 0 166.71 6.01
-1 -3 0 154.29 6.34
1 -3 0 156.71 6.05
1 3 0 167.72 6.36
1 3 0 159.90 6.39
-1 3 0 151.31 6.49
-1 3 0 160.18 6.03
1 3 0 159.72 6.01
-1 3 0 151.76 6.25
2 -3 0 538.79 18.55
2 -3 0 536.90 18.44
2 -3 0 539.32 18.36
-2 -3 0 546.39 18.23
-2 -3 0 529.34 18.86
-2 -3 0 515.71 18.79
-2 3 0 532.31 18.58
2 3 0 519.38 18.24
-2 3 0 533.57 18.29
-2 3 0 527.39 18.46
2 3 0 537.78 18.89
2 3 0 514.68 18.82
-2 3 0 534.48 18.46
-3 -3 0 34.91 2.90
3 -3 0 34.13 2.84
-3 -3 0 32.11 2.36
-3 -3 0 32.13 2.71
-3 3 0 36.71 3.16
3 3 0 36.40 3.27
-3 3 0 34.30 2.69
3 3 0 34.19 2.45
-3 3 0 29.37 2.51
-3 3 0 34.46 2.48
-3 3 0 31.74 2.60
3 3 0 34.69 3.32
4 -3 0 950.67 32.90
-4 -3 0 930.94 32.17
-4 -3 0 926.96 33.35
4 3 0 942.44 32.23
-4 3 0 968.56 32.67
-4 3 0 971.78 32.40
-4 3 0 956.98 33.07
4 3 0 913.59 33.38
-4 3 0 980.75 33.50
-4 3 0 973.50 32.99
-5 -3 0 75.84 4.22
-5 -3 0 79.55 5.86
5 -3 0 79.51 5.24
-5 -3 0 73.96 5.38
-5 3 0 85.13 5.39
-5 3 0 73.92 5.14
5 3 0 74.45 5.23
-5 3 0 74.01 4.70
5 3 0 81.46 5.85
-5 3 0 81.71 4.31
-5 3 0 79.80 5.11
5 3 0 71.58 4.23
-6 -3 0 42.18 4.84
-6 -3 0 42.31 3.47
6 -3 0 34.44 4.26
-6 -3 0 46.35 5.20
-6 3 0 41.02 4.30
-6 3 0 38.90 4.32
6 3 0 41.10 3.49
-6 3 0 38.66 5.07
6 3 0 40.06 4.66
6 3 0 38.36 4.93
-6 3 0 51.04 4.84
-6 3 0 43.46 3.45
-7 -3 0 16.93 3.93
-7 -3 0 22.30 5.05
7 -3 0 15.93 3.83
7 3 0 20.12 4.38
-7 3 0 19.56 2.86
7 3 0 17.95 2.87
-7 3 0 13.11 3.53
7 3 0 17.43 4.40
-7 3 0 16.95 3.88
-7 3 0 14.91 3.09
-7 3 0 11.29 3.63
8 -3 0 331.04 15.35
-8 -3 0 362.39 13.65
-8 3 0 353.64 15.60
8 3 0 349.84 13.78
-8 3 0 332.48 13.89
-8 3 0 360.17 16.70
-8 3 0 345.27 13.83
8 3 0 326.08 15.67
-9 -3 0 14.00 4.73
9 -3 0 7.43 5.23
-9 -3 0 8.55 2.94
-9 3 0 2.29 3.04
-9 3 0 9.56 5.44
9 3 0 11.82 4.94
9 3 0 8.60 3.09
-9 3 0 0.78 2.79
10 -3 0 4.69 4.39
-10 -3 0 2.94 2.95
-10 -3 0 11.75 6.30
-10 3 0 4.63 3.09
10 3 0 -1.91 3.42
-10 3 0 -0.15 5.24
-10 3 0 7.91 3.75
10 3 0 -0.19 3.83
-11 -3 0 12.38 3.48
11 -3 0 10.87 5.68
-11 -3 0 2.03 5.71
-11 3 0 9.27 3.74
-11 3 0 14.39 6.11
11 3 0 7.25 5.96
0 -4 0 434.94 16.66
0 -4 0 450.45 16.85
0 -4 0 463.94 15.91
0 4 0 464.20 16.41
0 4 0 469.03 16.53
0 4 0 453.53 15.88
1 -4 0 2254.92 75.56
2 -4 0 25.31 1.98
-2 -4 0 22.79 2.03
-2 -4 0 21.62 2.51
-2 -4 0 23.17 2.62
2 -4 0 28.12 2.47
2 4 0 27.78 2.77
2 4 0 30.10 2.86
-2 4 0 26.81 2.15
2 4 0 27.01 2.17
-2 4 0 25.51 2.41
-2 4 0 25.82 2.21
-2 4 0 21.30 2.47
3 -4 0 18.67 2.43
3 -4 0 16.00 2.14
-3 -4 0 22.47 2.12
-3 -4 0 20.41 2.70
-3 -4 0 22.96 2.94
3 4 0 17.64 2.79
3 4 0 16.54 2.02
-3 4 0 23.86 2.29
3 4 0 21.54 2.65
-3 4 0 18.19 2.26
-3 4 0 22.62 2.54
-3 4 0 18.49 2.43
-4 -4 0 47.29 3.02
-4 -4 0 44.84 4.40
4 -4 0 45.55 3.61
-4 -4 0 44.34 4.01
4 4 0 41.52 3.78
4 4 0 48.79 3.30
-4 4 0 43.12 3.50
-4 4 0 41.35 3.05
-4 4 0 42.26 4.00
-4 4 0 46.27 4.14
-4 4 0 51.52 3.74
4 4 0 41.15 3.68
-5 -4 0 3.90 2.81
-5 -4 0 2.17 2.45
-5 -4 0 2.45 1.61
5 -4 0 5.16 2.36
-5 4 0 3.52 1.94
-5 4 0 3.23 2.30
-5 4 0 6.34 2.37
-5 4 0 5.75 2.52
5 4 0 4.10 2.25
-5 4 0 3.95 1.72
5 4 0 10.69 3.18
-6 -4 0 143.58 8.93
-6 -4 0 160.06 7.10
6 -4 0 148.40 8.05
-6 -4 0 147.10 8.35
-6 4 0 171.42 7.78
-6 4 0 169.69 8.07
-6 4 0 143.42 8.18
-6 4 0 155.70 7.17
-6 4 0 159.52 8.96
6 4 0 145.76 8.88
6 4 0 154.31 9.93
6 4 0 164.80 7.31
-7 -4 0 8.63 3.30
7 -4 0 12.17 3.58
-7 -4 0 12.30 3.21
-7 -4 0 14.97 2.73
-7 4 0 11.99 3.55
7 4 0 8.89 4.43
7 4 0 7.32 3.05
7 4 0 7.93 2.30
-7 4 0 9.11 3.26
-7 4 0 9.92 3.17
-7 4 0 8.73 2.88
-7 4 0 9.29 3.58
-8 -4 0 0.39 4.41
-8 -4 0 1.47 2.72
8 -4 0 1.98 3.47
-8 4 0 1.21 2.60
8 4 0 0.46 4.93
-8 4 0 3.03 2.81
8 4 0 -0.24 2.60
-8 4 0 4.55 3.42
-8 4 0 5.22 4.70
-9 -4 0 53.35 6.96
9 -4 0 71.34 8.51
-9 -4 0 56.13 4.98
-9 4 0 67.30 5.00
-9 4 0 57.46 5.53
9 4 0 57.87 5.22
-9 4 0 51.99 7.00
9 4 0 47.29 7.16
-10 -4 0 9.29 4.91
10 -4 0 0.43 4.22
-10 -4 0 4.65 3.03
10 4 0 14.91 5.80
-10 4 0 3.32 3.18
-10 4 0 13.38 3.91
10 4 0 1.84 3.38
-10 4 0 5.14 5.65
0 -5 0 0.77 1.23
0 -5 0 0.13 1.58
0 -5 0 -1.98 1.63
0 5 0 -0.61 1.41
0 5 0 4.95 1.65
0 5 0 -0.63 1.14
-1 -5 0 198.43 7.37
1 -5 0 187.24 8.90
-1 -5 0 173.55 7.89
1 -5 0 178.15 8.19
-1 -5 0 183.73 8.04
1 -5 0 175.23 7.40
-1 5 0 177.59 8.17
1 5 0 188.07 7.40
-1 5 0 195.56 7.46
-1 5 0 182.19 8.04
1 5 0 189.04 7.96
1 5 0 183.96 7.82
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6 -3 -8 32.15 3.99
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5 -3 -8 39.53 3.84
5 -3 -8 34.10 2.62
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5 3 -8 38.69 5.08
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-8 -1 -9 41.10 5.98
-8 1 -9 29.93 5.61
8 1 9 26.00 5.28
-8 1 -9 40.67 6.13
-9 -1 -9 3.80 4.41
-9 -1 -9 3.20 5.78
9 -1 9 -1.61 3.64
-9 1 -9 1.73 5.37
9 1 9 -1.35 4.10
-9 1 -9 -1.44 4.42
9 -2 -9 -2.96 5.12
-9 -2 9 6.44 4.90
-9 2 9 0.13 4.65
9 2 -9 1.97 4.14
8 -2 -9 38.80 6.53
-8 -2 9 45.31 6.35
8 2 -9 29.33 6.32
-8 2 9 39.87 5.51
7 -2 -9 4.73 4.35
-7 -2 9 3.71 3.70
7 2 -9 4.36 3.34
-7 2 9 5.11 3.78
6 -2 -9 170.35 10.36
6 -2 -9 179.06 8.63
-6 -2 9 159.06 9.51
-6 2 9 169.64 8.94
6 2 -9 169.33 10.10
6 2 -9 159.11 9.52
5 -2 -9 8.62 2.67
5 -2 -9 12.68 1.36
-5 -2 9 9.07 3.32
5 -2 -9 15.49 4.34
-5 -2 9 8.73 3.20
-5 2 9 10.95 1.36
5 2 -9 12.38 3.37
5 2 -9 14.04 3.87
-5 2 9 17.64 2.90
-5 2 9 6.57 3.77
4 -2 -9 130.77 8.34
4 -2 -9 142.92 5.94
-4 -2 9 153.57 8.11
4 -2 -9 151.51 6.91
-4 -2 9 144.28 8.03
4 2 -9 143.42 5.00
-4 2 9 145.89 6.92
-4 2 9 146.39 8.49
4 2 -9 151.21 8.17
-4 2 9 150.03 9.71
4 2 -9 150.70 8.20
-4 2 9 144.61 5.90
3 -2 -9 198.98 8.03
-3 -2 9 194.61 9.24
-3 -2 9 204.16 9.54
3 -2 -9 207.00 8.18
-3 2 9 198.66 8.26
3 2 -9 194.27 9.67
-3 2 9 204.80 9.99
3 2 -9 202.33 9.36
-3 2 9 210.87 7.97
-3 2 9 198.36 10.99
3 2 -9 194.64 7.53
-2 -2 9 76.87 5.39
2 -2 -9 72.90 4.31
2 -2 -9 76.72 3.83
-2 -2 9 75.36 4.79
-2 -2 9 83.08 4.28
2 2 -9 78.39 4.95
-2 2 9 69.97 6.39
-2 2 9 79.32 5.55
2 2 -9 82.89 5.61
-2 2 9 72.81 4.06
-2 2 9 73.49 4.05
2 2 -9 80.99 4.13
1 -2 -9 -1.03 1.64
-1 -2 9 0.87 1.48
-1 -2 9 0.74 2.22
1 -2 -9 1.25 1.25
-1 -2 9 3.64 1.72
-1 -2 9 2.59 2.09
-1 2 9 1.40 2.19
1 2 -9 7.23 2.06
-1 2 9 3.85 1.23
-1 2 9 2.42 1.66
-1 2 9 1.35 2.87
1 2 -9 -0.92 2.89
0 -2 9 4.68 2.09
0 -2 9 1.48 1.43
0 -2 -9 3.04 2.56
0 -2 -9 2.05 1.72
0 -2 -9 -1.76 2.04
0 -2 9 0.35 2.19
0 -2 9 6.24 2.28
0 2 9 4.63 1.24
0 2 -9 3.64 2.04
0 2 9 -0.59 3.12
0 2 9 3.48 2.06
0 2 -9 4.64 2.87
-1 -2 -9 36.33 4.50
1 -2 9 47.39 4.87
1 -2 9 27.51 3.51
-1 -2 -9 33.39 3.64
1 -2 9 32.63 2.63
-1 -2 -9 41.09 3.29
1 -2 9 38.68 3.30
-1 -2 -9 34.71 2.82
-1 2 -9 36.47 3.71
1 2 9 36.86 3.72
-1 2 -9 47.61 5.05
1 2 9 22.27 4.50
2 -2 9 98.33 4.56
-2 -2 -9 83.61 5.00
-2 -2 -9 98.31 6.67
2 -2 9 86.01 5.77
-2 -2 -9 90.69 4.95
2 -2 9 98.68 4.23
2 -2 9 89.43 5.79
-2 -2 -9 86.98 5.27
2 2 9 93.81 5.39
-2 2 -9 85.12 5.30
-2 2 -9 102.21 6.17
2 2 9 70.34 6.89
-3 -2 -9 542.83 19.65
3 -2 9 531.64 18.55
-3 -2 -9 538.13 20.21
-3 -2 -9 522.89 19.86
3 -2 9 541.83 20.38
3 -2 9 538.89 20.36
-3 -2 -9 500.65 20.73
3 2 9 534.22 21.06
-3 2 -9 538.41 20.57
-3 2 -9 541.60 20.35
-3 2 -9 541.31 19.08
3 2 9 526.73 20.24
-4 -2 -9 139.75 7.87
-4 -2 -9 138.39 7.17
4 -2 9 139.68 6.14
4 -2 9 123.32 7.70
-4 -2 -9 150.17 7.68
4 -2 9 152.43 8.21
-4 -2 -9 130.43 7.73
-4 2 -9 124.99 7.36
-4 2 -9 140.16 6.65
4 2 9 133.56 7.96
-4 2 -9 137.09 7.89
4 2 9 140.10 7.98
-4 2 -9 130.56 8.38
-5 -2 -9 8.09 2.95
-5 -2 -9 8.61 3.48
5 -2 9 7.48 2.19
-5 -2 -9 3.45 3.20
5 -2 9 7.99 3.76
-5 -2 -9 1.82 3.27
-5 2 -9 9.31 2.48
-5 2 -9 10.09 3.61
-5 2 -9 9.04 3.72
5 2 9 3.57 3.35
-5 2 -9 2.92 3.57
5 2 9 5.75 2.77
6 -2 9 10.09 2.82
-6 -2 -9 5.91 3.83
-6 -2 -9 9.11 3.48
-6 -2 -9 16.52 4.44
-6 -2 -9 9.46 3.46
6 2 9 9.09 3.67
-6 2 -9 15.93 4.39
-6 2 -9 15.10 4.95
-6 2 -9 9.95 2.87
7 -2 9 11.83 3.21
-7 -2 -9 5.56 4.11
-7 -2 -9 9.30 4.77
-7 -2 -9 1.27 3.29
-7 2 -9 6.75 4.22
-7 2 -9 5.49 2.87
-7 2 -9 4.24 5.01
7 2 9 3.34 4.15
8 -2 9 12.05 3.79
-8 -2 -9 16.01 4.79
-8 -2 -9 23.24 5.95
-8 2 -9 19.56 5.25
-8 2 -9 9.18 3.65
-8 2 -9 8.39 5.79
8 2 9 10.93 4.38
9 -2 9 7.87 4.41
-9 -2 -9 10.08 4.61
-9 -2 -9 9.67 5.98
-9 2 -9 16.60 5.37
9 2 9 3.45 5.03
-9 2 -9 2.33 4.35
-9 2 -9 0.10 3.73
-9 -3 9 -0.96 4.75
9 -3 -9 6.13 5.47
-9 3 9 11.37 4.56
9 3 -9 9.70 5.68
8 -3 -9 17.09 4.13
-8 -3 9 17.10 5.26
8 -3 -9 17.11 5.55
8 3 -9 14.83 4.56
-8 3 9 12.41 4.14
7 -3 -9 60.45 5.92
-7 -3 9 43.75 6.16
7 -3 -9 46.31 6.42
-7 3 9 43.23 5.40
7 3 -9 46.63 6.50
6 -3 -9 46.39 4.74
6 -3 -9 45.85 6.13
-6 -3 9 39.40 5.63
6 3 -9 40.19 5.75
6 3 -9 39.70 5.63
-6 3 9 41.64 4.63
-6 3 9 38.85 2.54
-6 3 9 37.73 2.36
5 -3 -9 77.23 4.01
-5 -3 9 75.62 6.24
5 -3 -9 83.87 5.15
-5 -3 9 84.32 6.58
5 -3 -9 80.66 7.04
-5 3 9 66.54 6.82
-5 3 9 82.02 3.87
-5 3 9 69.85 5.09
5 3 -9 81.81 6.73
-5 3 9 75.75 7.90
5 3 -9 74.51 6.58
-4 -3 9 2.53 2.81
4 -3 -9 5.67 1.69
4 -3 -9 2.97 1.90
-4 -3 9 1.11 2.48
4 3 -9 3.47 0.91
4 3 -9 4.70 3.02
-4 3 9 2.48 3.29
-4 3 9 3.00 1.95
4 3 -9 3.28 3.13
4 3 -9 3.56 0.91
-4 3 9 3.86 1.66
-4 3 9 2.05 2.88
-3 -3 9 369.18 14.66
3 -3 -9 370.48 13.60
-3 -3 9 356.21 15.17
3 -3 -9 357.43 13.08
-3 3 9 380.57 15.68
3 3 -9 352.92 12.95
-3 3 9 374.63 16.82
-3 3 9 362.68 13.26
3 3 -9 360.26 15.60
3 3 -9 385.75 14.81
3 3 -9 360.49 13.00
-3 3 9 375.96 13.47
2 -3 -9 200.05 8.34
-2 -3 9 188.25 8.02
-2 -3 9 187.20 9.53
2 -3 -9 189.86 7.07
-2 -3 9 180.19 8.45
2 3 -9 205.51 7.95
-2 3 9 201.22 9.75
-2 3 9 210.05 8.26
2 3 -9 197.53 8.73
2 3 -9 194.07 10.25
-2 3 9 193.78 10.41
-2 3 9 193.17 7.25
-1 -3 9 149.71 7.10
1 -3 -9 171.30 7.40
-1 -3 9 160.43 8.55
1 -3 -9 165.58 5.72
-1 -3 9 166.96 7.11
1 3 -9 160.35 7.08
1 3 -9 172.27 7.25
-1 3 9 174.62 9.90
-1 3 9 161.77 7.18
1 3 -9 134.38 8.77
-1 3 9 156.56 8.33
-1 3 9 158.10 5.63
0 -3 -9 472.98 19.27
0 -3 9 460.72 17.29
0 -3 -9 489.36 17.38
0 -3 9 456.65 17.16
0 -3 9 458.22 16.39
0 -3 -9 464.85 15.80
0 -3 9 456.85 18.24
0 -3 -9 470.12 16.20
0 3 9 446.05 17.17
0 3 9 479.79 20.05
0 3 -9 453.32 19.14
1 -3 9 23.13 2.76
-1 -3 -9 27.86 2.37
-1 -3 -9 24.35 3.43
-1 -3 -9 29.41 4.53
1 -3 9 27.08 3.90
1 -3 9 23.98 1.98
1 -3 9 22.14 3.19
-1 -3 -9 25.96 2.54
-1 3 -9 31.10 4.60
-1 3 -9 26.05 3.30
1 3 9 26.19 3.35
1 3 9 32.12 5.25
2 -3 9 140.74 7.50
2 -3 9 148.09 7.97
2 -3 9 144.23 5.33
-2 -3 -9 146.05 6.47
-2 -3 -9 150.77 8.66
2 -3 9 147.53 5.40
-2 -3 -9 150.85 7.62
-2 -3 -9 145.44 6.66
2 3 9 133.98 9.54
-2 3 -9 129.15 7.66
-2 3 -9 147.74 7.29
2 3 9 154.24 7.30
-3 -3 -9 34.53 4.95
-3 -3 -9 31.69 3.35
3 -3 9 34.53 4.06
3 -3 9 34.68 2.03
-3 -3 -9 37.56 4.39
-3 -3 -9 37.61 3.88
3 -3 9 34.69 4.53
-3 3 -9 35.38 2.27
-3 3 -9 33.98 4.58
3 3 9 34.56 3.97
-3 3 -9 29.26 4.17
3 3 9 38.89 5.25
4 -3 9 34.04 4.92
-4 -3 -9 44.98 4.11
4 -3 9 42.11 2.67
-4 -3 -9 41.04 4.47
-4 -3 -9 38.05 4.21
-4 -3 -9 40.52 5.09
4 -3 9 33.46 4.57
4 3 9 33.68 4.84
-4 3 -9 37.99 4.82
-4 3 -9 30.83 2.94
4 3 9 38.97 4.68
-4 3 -9 47.39 5.18
-5 -3 -9 12.87 3.91
-5 -3 -9 25.37 3.72
5 -3 9 19.02 2.35
5 -3 9 18.16 3.65
-5 -3 -9 14.38 3.97
-5 -3 -9 15.54 3.84
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-5 3 -9 27.96 2.88
5 3 9 16.66 4.10
-5 3 -9 20.44 4.33
5 3 9 14.81 4.05
-5 3 -9 20.34 5.02
-6 -3 -9 36.45 5.19
6 -3 9 42.43 3.84
-6 -3 -9 33.85 5.21
-6 -3 -9 24.87 4.46
-6 -3 -9 35.66 4.57
6 3 9 35.99 5.33
-6 3 -9 27.65 6.00
-6 3 -9 49.13 5.93
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-7 -3 -9 143.15 8.95
-7 -3 -9 112.77 9.98
7 -3 9 117.53 6.83
-7 3 -9 110.01 7.92
7 3 9 133.92 9.62
-7 3 -9 112.26 8.95
-7 3 -9 120.21 6.92
-8 -3 -9 1.31 4.37
8 -3 9 3.68 3.24
-8 -3 -9 -3.48 4.14
8 3 9 -9.48 7.87
-8 3 -9 -2.82 3.88
-8 3 -9 6.92 4.66
-8 3 -9 -2.53 2.71
-9 -3 -9 2.95 4.44
-9 -3 -9 7.03 5.70
9 -3 9 2.94 3.66
-9 3 -9 10.68 5.30
9 3 9 7.04 5.07
-9 3 -9 3.92 6.14
-9 3 -9 -1.30 3.48
-9 -4 9 90.45 9.38
9 -4 -9 69.40 8.61
9 4 -9 63.58 8.61
-9 4 9 63.02 7.06
8 -4 -9 2.98 4.86
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-8 4 9 -4.42 3.43
8 4 -9 5.61 5.00
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7 -4 -9 16.60 5.05
-7 -4 9 28.41 5.40
7 -4 -9 22.67 4.05
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7 4 -9 22.60 5.19
-7 4 9 26.22 4.03
-7 4 9 21.36 2.09
-7 4 9 25.74 2.31
-7 4 9 25.01 4.26
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6 -4 -9 18.58 3.34
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-6 4 9 16.60 2.49
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5 -4 -9 -1.10 1.78
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5 -4 -9 -0.52 2.12
-5 -4 9 -1.02 3.21
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-5 4 9 -0.45 4.02
5 4 -9 -1.28 3.16
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-5 4 9 2.14 1.65
4 -4 -9 5.91 1.84
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4 -4 -9 6.90 2.17
-4 -4 9 9.12 3.17
4 4 -9 8.48 1.41
-4 4 9 9.05 4.40
4 4 -9 10.41 3.20
4 4 -9 8.53 3.71
-4 4 9 13.79 2.52
-4 4 9 7.35 3.61
-4 4 9 9.75 2.13
4 4 -9 8.91 1.39
-3 -4 9 156.00 8.99
-3 -4 9 169.04 8.14
3 -4 -9 163.10 7.37
3 4 -9 160.20 6.64
3 4 -9 159.85 6.72
-3 4 9 163.21 10.43
3 4 -9 165.08 8.16
3 4 -9 163.33 9.56
-3 4 9 168.84 9.35
-3 4 9 165.41 6.42
-3 4 9 167.95 7.20
-2 -4 9 121.67 8.02
2 -4 -9 143.43 6.77
-2 -4 9 146.15 6.93
2 4 -9 141.25 6.93
2 4 -9 139.32 6.30
2 4 -9 119.95 8.45
-2 4 9 138.64 9.35
2 4 -9 138.36 6.06
-2 4 9 135.36 8.14
-2 4 9 138.46 6.60
-1 -4 9 18.01 2.76
1 -4 -9 13.79 3.58
1 -4 -9 15.99 2.77
-1 -4 9 13.16 2.28
-1 -4 9 16.04 3.79
1 4 -9 18.18 4.34
-1 4 9 11.71 4.27
1 4 -9 14.30 2.26
1 4 -9 10.55 2.28
-1 4 9 13.84 3.04
-1 4 9 12.57 2.50
0 -4 9 71.80 4.91
0 -4 -9 74.41 4.97
0 -4 9 77.18 3.83
0 -4 9 72.25 4.36
0 -4 9 80.09 6.11
0 -4 -9 73.29 6.50
0 4 -9 86.63 7.00
0 4 9 72.01 4.88
0 4 9 74.89 7.57
0 4 -9 70.94 4.78
-1 -4 -9 10.33 1.64
1 -4 9 10.52 1.11
1 -4 9 13.93 2.99
-1 -4 -9 8.76 3.54
1 -4 9 11.94 1.65
1 -4 9 12.49 3.07
-1 -4 -9 13.22 1.71
-1 -4 -9 10.67 2.85
1 4 9 8.57 4.09
-1 4 -9 12.57 2.77
-1 4 -9 14.24 3.91
1 4 9 7.49 2.66
-2 -4 -9 81.32 4.63
-2 -4 -9 97.14 6.01
2 -4 9 80.37 6.46
2 -4 9 85.19 5.89
-2 -4 -9 87.73 4.49
-2 -4 -9 90.81 6.98
2 4 9 90.00 5.41
-2 4 -9 79.55 6.49
2 4 9 67.14 7.54
-2 4 -9 82.00 5.82
-3 -4 -9 428.77 16.13
-3 -4 -9 423.89 18.36
-3 -4 -9 421.14 16.88
-3 -4 -9 448.39 15.86
3 -4 9 427.15 17.14
3 -4 9 407.04 17.27
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-3 4 -9 431.45 17.72
3 4 9 395.96 18.61
3 4 9 415.54 16.84
-4 -4 -9 226.03 11.42
-4 -4 -9 258.45 11.31
-4 -4 -9 255.73 10.67
-4 -4 -9 229.44 12.12
4 -4 9 268.97 12.47
4 -4 9 249.56 11.87
4 4 9 244.53 12.89
4 4 9 248.05 11.71
-4 4 -9 256.69 11.50
-4 4 -9 260.32 12.19
-5 -4 -9 8.22 2.70
5 -4 9 6.58 1.53
5 -4 9 10.95 4.29
-5 -4 -9 8.22 3.40
-5 -4 -9 5.06 2.82
-5 4 -9 0.51 4.26
-5 4 -9 3.87 2.89
-5 4 -9 2.58 3.38
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-5 4 -9 4.73 1.67
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6 -4 9 4.30 2.06
-6 -4 -9 12.74 4.07
-6 -4 -9 0.63 2.71
-6 -4 -9 -0.41 2.80
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-6 4 -9 4.53 2.12
7 -4 9 30.22 3.61
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-7 -4 -9 32.04 6.18
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8 -4 9 -0.47 3.09
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-8 4 -9 10.77 5.84
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-9 4 -9 -3.11 6.00
-9 4 -9 -1.82 4.65
9 4 9 4.16 5.63
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9 -5 -9 27.22 6.65
9 5 -9 32.46 6.10
-9 5 9 28.65 8.03
-9 5 9 24.46 5.59
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-8 5 9 2.52 3.35
-8 5 9 5.95 1.91
-8 5 9 13.26 6.66
-8 5 9 4.09 3.68
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-7 5 9 -1.26 2.75
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-7 5 9 -0.44 3.05
6 -5 -9 132.16 6.57
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6 5 -9 130.12 9.08
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-6 5 9 143.06 7.10
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5 -5 -9 13.42 2.72
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5 5 -9 12.01 1.22
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5 5 -9 8.56 3.69
5 5 -9 11.67 1.29
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-4 -5 9 96.52 6.92
4 -5 -9 104.23 5.67
4 5 -9 105.45 4.78
4 5 -9 101.36 6.78
-4 5 9 100.17 4.71
-4 5 9 103.18 4.97
-4 5 9 97.27 7.74
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4 5 -9 95.72 7.98
4 5 -9 112.91 4.86
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3 -5 -9 6.80 2.54
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3 5 -9 8.78 1.94
3 5 -9 17.09 4.60
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-3 5 9 6.68 4.17
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3 5 -9 8.91 2.00
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3 5 -9 4.88 2.71
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-2 -5 9 11.42 3.88
2 -5 -9 14.90 2.73
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-2 5 9 11.80 2.45
-2 5 9 2.73 3.89
2 5 -9 16.60 4.11
2 5 -9 10.31 2.15
2 5 -9 8.90 1.87
2 5 -9 11.34 2.54
1 -5 -9 627.22 22.25
-1 -5 9 618.09 21.50
-1 -5 9 603.08 23.92
1 -5 -9 620.73 25.19
1 5 -9 601.13 21.96
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1 5 -9 588.44 24.72
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1 5 -9 596.03 21.46
1 5 -9 614.50 21.72
0 -5 -9 216.88 12.04
0 -5 9 207.84 10.86
0 -5 9 200.66 8.00
0 -5 9 208.97 9.51
0 -5 -9 224.58 9.68
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0 5 -9 219.94 11.77
0 5 -9 221.10 8.13
0 5 -9 205.00 9.30
0 5 -9 213.72 9.09
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1 -5 9 59.04 5.00
-1 -5 -9 57.69 4.97
-1 -5 -9 75.08 7.28
1 -5 9 57.37 6.15
-1 -5 -9 57.03 2.96
-1 -5 -9 60.37 3.07
1 5 9 57.69 7.11
-1 5 -9 57.90 4.33
1 5 9 46.50 4.64
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-2 -5 -9 0.92 1.42
2 -5 9 -1.79 3.22
-2 -5 -9 1.48 1.73
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-2 -5 -9 5.33 3.24
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-2 5 -9 0.69 2.68
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0 -3 19 27.36 4.75
0 -3 -19 27.53 2.55
0 -3 19 27.13 5.61
0 3 19 13.60 6.15
0 3 -19 25.47 5.16
1 -3 19 28.58 4.84
-1 -3 -19 27.68 3.80
1 -3 19 45.95 6.45
-1 -3 -19 34.94 6.08
1 -3 19 21.37 4.80
-1 3 -19 31.02 5.91
1 3 19 34.69 7.77
-2 -3 -19 -4.48 2.91
-2 -3 -19 7.18 5.33
2 -3 19 -4.20 3.14
2 -3 19 2.59 5.22
-2 3 -19 0.21 4.84
2 3 19 -1.05 5.97
-2 -4 19 0.84 4.68
2 -4 -19 6.64 3.93
-2 -4 19 4.87 6.38
-2 -4 19 2.24 5.24
2 4 -19 3.32 3.77
-2 4 19 -3.24 5.95
1 -4 -19 23.41 4.90
-1 -4 19 5.30 6.73
-1 -4 19 14.98 4.95
-1 -4 19 10.83 5.27
1 4 -19 14.89 4.83
-1 4 19 21.58 8.39
0 -4 -19 -5.72 4.48
0 -4 19 -2.41 3.77
0 -4 19 -6.19 4.92
0 4 -19 1.07 4.00
0 4 19 -2.30 5.53
-1 -4 -19 6.68 4.93
-1 -4 -19 0.70 1.11
-1 -4 -19 -1.87 1.62
1 -4 19 -5.17 4.68
1 -4 19 -3.97 3.12
1 4 19 7.12 5.82
-1 4 -19 2.53 5.45
0 -5 19 15.41 5.83
0 5 19 24.84 7.49
0 0 0 0.00 0.00
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.3323
_exptl_absorpt_correction_T_min 0.1931
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71079 8.982 14.104 15.852 90.001 90.715 89.985
)
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 78276
_shelx_res_file
;
TITL shelxt_a.res in P2(1)/n
shelx.res
created by SHELXL-2018/3 at 15:42:38 on 10-Apr-2022
CELL 0.71073 8.9784 14.0971 15.8485 90.000 90.689 90.000
ZERR 4.00 0.0003 0.0004 0.0004 0.000 0.001 0.000
LATT 1
SYMM 1/2 - X, 1/2 + Y, 1/2 - Z
SFAC C BR FE HG
UNIT 40 40 4 4
OMIT -1 0 1
OMIT 0 0 2
OMIT 1 0 1
SIZE 0.06 0.02 0.02
TEMP 22
MERG 2
FMAP 2
PLAN 5
ACTA
BOND
LIST 4
L.S. 64
WGHT 0.032100 17.684601
FVAR 0.10967
C1 1 0.372846 0.614391 0.469127 11.00000 0.05475 0.05336 =
0.03504 0.01760 0.01339 0.01230
C2 1 0.321941 0.542498 0.411854 11.00000 0.03792 0.03865 =
0.06122 0.02393 0.00007 0.00116
C3 1 0.437841 0.523781 0.354501 11.00000 0.03765 0.02905 =
0.04895 -0.00011 -0.00926 -0.00044
C4 1 0.561789 0.583795 0.375421 11.00000 0.03642 0.03491 =
0.04163 0.00203 0.00254 0.00095
C5 1 0.520533 0.640068 0.445107 11.00000 0.05184 0.03744 =
0.03453 0.00116 -0.00743 0.00309
C6 1 0.198450 0.747122 0.324600 11.00000 0.03661 0.03795 =
0.03698 0.00908 -0.00015 0.00622
C7 1 0.222731 0.689606 0.253819 11.00000 0.04205 0.03927 =
0.03293 0.00594 -0.00406 0.00154
C8 1 0.369208 0.710256 0.225673 11.00000 0.04626 0.03992 =
0.02988 0.00192 0.00264 0.00213
C9 1 0.432400 0.779334 0.278900 11.00000 0.03949 0.03533 =
0.03319 0.01093 0.00114 -0.00185
C10 1 0.327608 0.804095 0.341803 11.00000 0.04213 0.02807 =
0.04196 0.00599 -0.00256 -0.00050
BR1 2 0.270252 0.665419 0.559284 11.00000 0.09752 0.10860 =
0.04304 0.01618 0.03003 0.04433
BR2 2 0.139189 0.481436 0.415846 11.00000 0.04530 0.08256 =
0.13660 0.05309 0.00295 -0.01780
BR3 2 0.438415 0.431416 0.271387 11.00000 0.09653 0.04418 =
0.08187 -0.02331 -0.02751 0.00149
BR4 2 0.743605 0.581603 0.321528 11.00000 0.03804 0.06720 =
0.08489 -0.00396 0.01314 0.00440
BR5 2 0.641988 0.730952 0.498689 11.00000 0.08533 0.05035 =
0.06062 -0.01665 -0.03029 0.00062
BR6 2 0.020296 0.756511 0.385215 11.00000 0.03870 0.06383 =
0.06725 0.00408 0.01104 0.00411
BR7 2 0.084631 0.610346 0.200248 11.00000 0.05104 0.06717 =
0.05664 -0.00581 -0.00806 -0.01222
BR8 2 0.456407 0.658626 0.128895 11.00000 0.07282 0.08403 =
0.04255 -0.00965 0.01393 -0.00538
BR9 2 0.618170 0.836821 0.264685 11.00000 0.05406 0.06140 =
0.05315 0.00078 0.01294 -0.02088
BR10 2 0.308946 1.001349 0.560501 11.00000 0.08755 0.06672 =
0.06699 -0.02100 0.01201 -0.00428
FE1 3 0.376605 0.662516 0.347202 11.00000 0.03129 0.03020 =
0.03159 0.00267 0.00341 0.00008
HG1 4 0.337518 0.897875 0.440727 11.00000 0.05853 0.04069 =
0.04876 -0.00432 0.00521 -0.00033
HKLF 4
REM shelxt_a.res in P2(1)/n
REM wR2 = 0.0920, GooF = S = 1.058, Restrained GooF = 1.058 for all data
REM R1 = 0.0362 for 3154 Fo > 4sig(Fo) and 0.0565 for all 4098 data
REM 199 parameters refined using 0 restraints
END
WGHT 0.0318 17.7065
REM Highest difference peak 1.631, deepest hole -1.239, 1-sigma level 0.172
Q1 1 0.5628 0.7264 0.5292 11.00000 0.05 1.63
Q2 1 0.6777 0.7041 0.4922 11.00000 0.05 1.23
Q3 1 0.6420 0.7626 0.4751 11.00000 0.05 1.05
Q4 1 0.6295 0.7445 0.4639 11.00000 0.05 0.98
Q5 1 0.1929 0.6563 0.5428 11.00000 0.05 0.94
;
_shelx_res_checksum 29286
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C C1 0.3728(11) 0.6144(7) 0.4691(5) 0.048(2) Uani d 1 . .
C C2 0.3219(10) 0.5425(6) 0.4119(6) 0.046(2) Uani d 1 . .
C C3 0.4378(9) 0.5238(6) 0.3545(6) 0.0386(19) Uani d 1 . .
C C4 0.5618(9) 0.5838(6) 0.3754(5) 0.0376(19) Uani d 1 . .
C C5 0.5205(10) 0.6401(6) 0.4451(5) 0.041(2) Uani d 1 . .
C C6 0.1984(9) 0.7471(6) 0.3246(5) 0.0372(19) Uani d 1 . .
C C7 0.2227(9) 0.6896(6) 0.2538(5) 0.0381(19) Uani d 1 . .
C C8 0.3692(10) 0.7103(6) 0.2257(5) 0.0387(19) Uani d 1 . .
C C9 0.4324(9) 0.7793(6) 0.2789(5) 0.0360(18) Uani d 1 . .
C C10 0.3276(9) 0.8041(6) 0.3418(5) 0.0374(19) Uani d 1 . .
Br Br1 0.27025(16) 0.66542(10) 0.55928(7) 0.0828(4) Uani d 1 . .
Br Br2 0.13919(12) 0.48144(10) 0.41585(10) 0.0881(5) Uani d 1 . .
Br Br3 0.43841(15) 0.43142(8) 0.27139(8) 0.0744(4) Uani d 1 . .
Br Br4 0.74361(11) 0.58160(8) 0.32153(8) 0.0633(3) Uani d 1 . .
Br Br5 0.64199(14) 0.73095(8) 0.49869(7) 0.0657(3) Uani d 1 . .
Br Br6 0.02030(11) 0.75651(8) 0.38521(7) 0.0565(3) Uani d 1 . .
Br Br7 0.08463(12) 0.61035(8) 0.20025(7) 0.0584(3) Uani d 1 . .
Br Br8 0.45641(13) 0.65863(9) 0.12890(6) 0.0664(3) Uani d 1 . .
Br Br9 0.61817(11) 0.83682(8) 0.26468(6) 0.0561(3) Uani d 1 . .
Br Br10 0.30895(15) 1.00135(9) 0.56050(8) 0.0737(3) Uani d 1 . .
Fe Fe1 0.37661(12) 0.66252(8) 0.34720(7) 0.0310(2) Uani d 1 . .
Hg Hg1 0.33752(4) 0.89788(3) 0.44073(2) 0.04929(13) Uani d 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
C1 0.055(6) 0.053(6) 0.035(5) 0.012(5) 0.013(4) 0.018(4)
C2 0.038(5) 0.039(5) 0.061(6) 0.001(4) 0.000(4) 0.024(4)
C3 0.038(5) 0.029(4) 0.049(5) 0.000(4) -0.009(4) 0.000(4)
C4 0.036(4) 0.035(5) 0.042(5) 0.001(4) 0.003(4) 0.002(4)
C5 0.052(5) 0.037(5) 0.035(4) 0.003(4) -0.007(4) 0.001(4)
C6 0.037(4) 0.038(5) 0.037(4) 0.006(4) 0.000(4) 0.009(4)
C7 0.042(5) 0.039(5) 0.033(4) 0.002(4) -0.004(4) 0.006(4)
C8 0.046(5) 0.040(5) 0.030(4) 0.002(4) 0.003(4) 0.002(4)
C9 0.039(5) 0.035(5) 0.033(4) -0.002(4) 0.001(3) 0.011(4)
C10 0.042(5) 0.028(4) 0.042(5) -0.001(4) -0.003(4) 0.006(4)
Br1 0.0975(9) 0.1086(10) 0.0430(6) 0.0443(8) 0.0300(6) 0.0162(6)
Br2 0.0453(6) 0.0826(9) 0.1366(12) -0.0178(6) 0.0029(7) 0.0531(9)
Br3 0.0965(9) 0.0442(6) 0.0819(8) 0.0015(6) -0.0275(7) -0.0233(6)
Br4 0.0380(5) 0.0672(7) 0.0849(8) 0.0044(5) 0.0131(5) -0.0040(6)
Br5 0.0853(8) 0.0504(6) 0.0606(6) 0.0006(5) -0.0303(6) -0.0166(5)
Br6 0.0387(5) 0.0638(6) 0.0673(6) 0.0041(4) 0.0110(5) 0.0041(5)
Br7 0.0510(6) 0.0672(7) 0.0566(6) -0.0122(5) -0.0081(5) -0.0058(5)
Br8 0.0728(7) 0.0840(8) 0.0426(5) -0.0054(6) 0.0139(5) -0.0096(5)
Br9 0.0541(6) 0.0614(6) 0.0532(6) -0.0209(5) 0.0129(5) 0.0008(5)
Br10 0.0875(9) 0.0667(7) 0.0670(7) -0.0043(6) 0.0120(6) -0.0210(6)
Fe1 0.0313(6) 0.0302(6) 0.0316(6) 0.0001(5) 0.0034(4) 0.0027(5)
Hg1 0.0585(2) 0.0407(2) 0.0488(2) -0.00033(17) 0.00521(17) -0.00432(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
C5 C1 C2 . . 107.5(8) ?
C5 C1 Br1 . . 125.3(8) ?
C2 C1 Br1 . . 127.3(7) ?
C5 C1 Fe1 . . 68.9(5) ?
C2 C1 Fe1 . . 69.2(5) ?
Br1 C1 Fe1 . . 127.8(5) ?
C3 C2 C1 . . 107.9(8) ?
C3 C2 Br2 . . 126.4(7) ?
C1 C2 Br2 . . 125.6(7) ?
C3 C2 Fe1 . . 69.4(5) ?
C1 C2 Fe1 . . 69.8(5) ?
Br2 C2 Fe1 . . 128.3(5) ?
C2 C3 C4 . . 108.4(8) ?
C2 C3 Br3 . . 126.6(7) ?
C4 C3 Br3 . . 124.8(6) ?
C2 C3 Fe1 . . 69.9(5) ?
C4 C3 Fe1 . . 69.8(5) ?
Br3 C3 Fe1 . . 129.7(5) ?
C5 C4 C3 . . 107.6(7) ?
C5 C4 Br4 . . 127.6(7) ?
C3 C4 Br4 . . 124.7(6) ?
C5 C4 Fe1 . . 69.3(5) ?
C3 C4 Fe1 . . 69.1(5) ?
Br4 C4 Fe1 . . 128.9(4) ?
C4 C5 C1 . . 108.6(8) ?
C4 C5 Br5 . . 125.5(7) ?
C1 C5 Br5 . . 126.0(7) ?
C4 C5 Fe1 . . 70.2(5) ?
C1 C5 Fe1 . . 70.1(5) ?
Br5 C5 Fe1 . . 126.8(5) ?
C7 C6 C10 . . 110.0(7) ?
C7 C6 Br6 . . 126.2(7) ?
C10 C6 Br6 . . 123.7(6) ?
C7 C6 Fe1 . . 70.8(5) ?
C10 C6 Fe1 . . 70.2(5) ?
Br6 C6 Fe1 . . 128.8(4) ?
C6 C7 C8 . . 106.6(7) ?
C6 C7 Br7 . . 126.9(6) ?
C8 C7 Br7 . . 126.2(6) ?
C6 C7 Fe1 . . 68.9(5) ?
C8 C7 Fe1 . . 69.3(5) ?
Br7 C7 Fe1 . . 131.0(5) ?
C9 C8 C7 . . 108.8(7) ?
C9 C8 Br8 . . 126.2(6) ?
C7 C8 Br8 . . 124.9(6) ?
C9 C8 Fe1 . . 69.7(5) ?
C7 C8 Fe1 . . 69.9(5) ?
Br8 C8 Fe1 . . 129.4(5) ?
C8 C9 C10 . . 109.0(7) ?
C8 C9 Br9 . . 125.6(6) ?
C10 C9 Br9 . . 125.2(6) ?
C8 C9 Fe1 . . 70.0(5) ?
C10 C9 Fe1 . . 69.9(5) ?
Br9 C9 Fe1 . . 129.8(4) ?
C9 C10 C6 . . 105.6(7) ?
C9 C10 Fe1 . . 69.3(5) ?
C6 C10 Fe1 . . 68.6(5) ?
C9 C10 Hg1 . . 132.1(6) ?
C6 C10 Hg1 . . 122.3(6) ?
Fe1 C10 Hg1 . . 126.1(4) ?
C6 Fe1 C5 . . 136.1(3) ?
C6 Fe1 C3 . . 142.1(3) ?
C5 Fe1 C3 . . 68.8(3) ?
C6 Fe1 C9 . . 68.2(3) ?
C5 Fe1 C9 . . 111.9(4) ?
C3 Fe1 C9 . . 137.7(4) ?
C6 Fe1 C8 . . 67.8(3) ?
C5 Fe1 C8 . . 141.7(4) ?
C3 Fe1 C8 . . 112.1(3) ?
C9 Fe1 C8 . . 40.3(3) ?
C6 Fe1 C2 . . 112.5(3) ?
C5 Fe1 C2 . . 69.0(4) ?
C3 Fe1 C2 . . 40.6(4) ?
C9 Fe1 C2 . . 177.9(4) ?
C8 Fe1 C2 . . 137.9(4) ?
C6 Fe1 C4 . . 176.2(4) ?
C5 Fe1 C4 . . 40.6(3) ?
C3 Fe1 C4 . . 41.2(3) ?
C9 Fe1 C4 . . 110.5(3) ?
C8 Fe1 C4 . . 113.7(3) ?
C2 Fe1 C4 . . 68.9(3) ?
C6 Fe1 C10 . . 41.3(3) ?
C5 Fe1 C10 . . 108.6(3) ?
C3 Fe1 C10 . . 176.6(3) ?
C9 Fe1 C10 . . 40.8(3) ?
C8 Fe1 C10 . . 68.5(3) ?
C2 Fe1 C10 . . 141.0(4) ?
C4 Fe1 C10 . . 135.5(3) ?
C6 Fe1 C7 . . 40.3(3) ?
C5 Fe1 C7 . . 176.3(4) ?
C3 Fe1 C7 . . 113.6(3) ?
C9 Fe1 C7 . . 68.5(3) ?
C8 Fe1 C7 . . 40.8(3) ?
C2 Fe1 C7 . . 110.7(4) ?
C4 Fe1 C7 . . 143.0(3) ?
C10 Fe1 C7 . . 69.2(3) ?
C6 Fe1 C1 . . 109.9(3) ?
C5 Fe1 C1 . . 41.0(4) ?
C3 Fe1 C1 . . 68.6(4) ?
C9 Fe1 C1 . . 140.9(4) ?
C8 Fe1 C1 . . 177.2(4) ?
C2 Fe1 C1 . . 41.0(4) ?
C4 Fe1 C1 . . 68.7(3) ?
C10 Fe1 C1 . . 110.9(4) ?
C7 Fe1 C1 . . 136.4(4) ?
C10 Hg1 Br10 . . 171.0(2) ?
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
C1 C5 . 1.431(13) ?
C1 C2 . 1.432(14) ?
C1 Br1 . 1.855(9) ?
C1 Fe1 . 2.049(8) ?
C2 C3 . 1.415(13) ?
C2 Br2 . 1.855(9) ?
C2 Fe1 . 2.041(8) ?
C3 C4 . 1.434(11) ?
C3 Br3 . 1.852(9) ?
C3 Fe1 . 2.034(8) ?
C4 C5 . 1.413(12) ?
C4 Br4 . 1.852(8) ?
C4 Fe1 . 2.044(8) ?
C5 Br5 . 1.879(9) ?
C5 Fe1 . 2.032(8) ?
C6 C7 . 1.403(12) ?
C6 C10 . 1.434(12) ?
C6 Br6 . 1.880(8) ?
C6 Fe1 . 2.024(8) ?
C7 C8 . 1.424(12) ?
C7 Br7 . 1.866(9) ?
C7 Fe1 . 2.048(8) ?
C8 C9 . 1.404(12) ?
C8 Br8 . 1.877(8) ?
C8 Fe1 . 2.041(8) ?
C9 C10 . 1.422(11) ?
C9 Br9 . 1.870(8) ?
C9 Fe1 . 2.037(8) ?
C10 Fe1 . 2.045(8) ?
C10 Hg1 . 2.052(9) ?
Br10 Hg1 . 2.4101(12) ?
_cod_database_fobs_code 2022686