#------------------------------------------------------------------------------
#$Date: 2019-06-18 16:08:10 +0300 (Tue, 18 Jun 2019) $
#$Revision: 216072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021676.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_2021676
loop_
_publ_author_name
'Eugenia D. Voronova'
'Alexander A. Golovanov'
'Ivan S. Odin'
'Maksim A. Anisimov'
'Pavel V. Dorovatovskii'
'Yan V. Zubavichus'
'Anna V. Vologzhanina'
_publ_section_title
;
Peculiarities of supramolecular organization of cyclic ketones with
vinylacetylene fragments
;
_journal_coeditor_code JX3023
_journal_issue 12
_journal_name_full 'Acta Crystallographica, Section C'
_journal_page_first 1674
_journal_page_last 1683
_journal_paper_doi 10.1107/S2053229618015838
_journal_volume 74
_journal_year 2018
_chemical_formula_iupac 'C24 H16 Br2 O'
_chemical_formula_moiety 'C24 H16 Br2 O'
_chemical_formula_sum 'C24 H16 Br2 O'
_chemical_formula_weight 480.19
_chemical_name_systematic
;
2,6-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclohexanone
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2ac'
_space_group_name_H-M_alt 'P c a 21'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.006(2)
_cell_length_b 5.2243(10)
_cell_length_c 31.998(6)
_cell_measurement_reflns_used 3568
_cell_measurement_temperature 100
_cell_measurement_theta_max 38.6
_cell_measurement_theta_min 5.3
_cell_volume 2007.0(6)
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type 'Mar CCD'
_diffrn_measurement_method phi-scan
_diffrn_radiation_type synchrotron
_diffrn_radiation_wavelength 0.9699
_diffrn_reflns_av_R_equivalents 0.1294
_diffrn_reflns_av_unetI/netI 0.1972
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 39
_diffrn_reflns_limit_l_min -38
_diffrn_reflns_number 9749
_diffrn_reflns_theta_full 35.587
_diffrn_reflns_theta_max 38.425
_diffrn_reflns_theta_min 4.634
_exptl_absorpt_coefficient_mu 1.020
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SCALA; Evans, 2006)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.589
_exptl_crystal_description needle
_exptl_crystal_F_000 952
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.01
_exptl_crystal_size_min 0.01
_refine_diff_density_max 0.948
_refine_diff_density_min -1.420
_refine_ls_abs_structure_details
;
Flack x determined using 812 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.47(7)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.002
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 244
_refine_ls_number_reflns 3927
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.002
_refine_ls_R_factor_all 0.1172
_refine_ls_R_factor_gt 0.0792
_refine_ls_shift/su_max 0.012
_refine_ls_shift/su_mean 0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2035
_refine_ls_wR_factor_ref 0.2584
_reflns_number_gt 2569
_reflns_number_total 3927
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file 3d.cif
_cod_data_source_block 3d
_cod_original_cell_volume 2007.0(7)
_cod_database_code 2021676
_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_hkl_file
;
0 0 -3 -0.05 2.74
0 0 3 0.65 2.35
0 0 -5 -1.27 2.58
0 0 -5 1.46 4.12
0 0 5 0.96 2.73
0 0 5 1.84 3.62
0 0 -6 297.35 86.82
0 0 -6 191.57 73.52
0 0 6 305.42 86.87
0 0 6 325.39 73.54
0 0 -7 -3.30 2.44
0 0 -7 1.60 4.24
0 0 7 1.28 3.40
0 0 7 -2.00 4.30
0 0 -8 702.78 235.67
0 0 -8 614.30 196.12
0 0 8 878.42 235.73
0 0 8 849.15 196.15
0 0 -9 3.69 3.22
0 0 -9 0.04 4.51
0 0 9 2.82 4.14
0 0 9 0.22 5.25
0 0 -10 4.73 3.12
0 0 -10 1.88 4.54
0 0 10 2.59 4.01
0 0 10 0.34 5.32
0 0 -11 7.72 3.19
0 0 -11 -2.18 4.68
0 0 11 9.38 3.45
0 0 11 -2.14 5.58
0 0 -12 922.66 319.14
0 0 -12 985.33 264.95
0 0 12 939.72 319.15
0 0 12 1222.50 264.98
0 0 -13 -2.12 4.90
0 0 13 -1.55 3.13
0 0 13 4.18 5.27
0 0 -14 599.88 202.74
0 0 -14 693.71 169.16
0 0 -15 0.62 3.38
0 0 -15 -2.13 4.63
0 0 15 -8.15 6.42
0 0 -16 2608.07 835.42
0 0 -16 2348.18 690.18
0 0 16 3094.97 690.23
0 0 -17 -6.33 3.61
0 0 -17 2.86 4.66
0 0 17 -7.06 6.67
0 0 -18 1060.76 433.72
0 0 -18 1337.51 359.46
0 0 18 1768.60 359.53
0 0 -19 -1.56 3.61
0 0 -19 -0.64 5.27
0 0 -20 2172.93 755.50
0 0 -20 2692.31 624.57
0 0 -21 -5.80 3.75
0 0 -21 7.51 5.90
0 0 21 -1.92 6.24
0 0 -22 1280.27 438.36
0 0 -22 1302.52 363.45
0 0 22 1652.41 363.42
0 0 -23 -2.76 7.82
0 0 23 -4.53 6.30
0 0 -24 1658.94 427.63
0 0 -25 8.65 9.13
0 0 -26 179.55 49.71
0 0 -27 3.80 8.92
0 0 27 -1.67 7.70
0 0 28 414.21 109.50
0 0 30 108.11 32.10
0 0 31 7.51 12.85
0 0 32 51.20 19.42
0 0 33 1.11 11.24
0 0 34 140.32 41.50
0 0 35 6.13 13.03
0 0 36 295.45 79.81
0 0 37 5.73 12.42
0 0 38 16.50 15.80
0 0 39 7.68 13.58
1 0 0 1.45 2.26
-1 0 0 1.52 2.24
-1 0 1 1.63 2.75
-1 0 1 2.08 2.31
1 0 -1 2.22 2.23
1 0 -1 2.68 2.16
1 0 -2 3.05 3.68
-1 0 2 6.40 3.95
-1 0 2 1.21 2.52
1 0 -2 1.74 2.61
1 0 -3 2.45 3.20
-1 0 3 0.64 3.55
-1 0 3 1.45 2.16
1 0 -3 0.13 1.99
1 0 -4 1.87 4.69
-1 0 4 -0.34 4.24
-1 0 4 -0.48 2.40
1 0 -4 5.59 2.29
1 0 -4 3.74 2.86
1 0 -5 2.80 5.01
-1 0 5 3.43 5.68
-1 0 5 2.97 3.17
1 0 -5 2.53 2.69
1 0 -5 1.17 3.30
1 0 -6 -1.35 4.08
-1 0 6 2.61 5.92
-1 0 6 0.05 3.04
1 0 -6 0.35 3.47
1 0 -7 1.74 5.05
-1 0 7 5.38 5.86
-1 0 7 1.18 4.27
1 0 -7 10.37 3.65
1 0 -8 4.92 3.11
1 0 -8 4.27 4.83
-1 0 8 -0.01 5.70
1 0 -8 2.19 3.51
1 0 -8 1.57 4.78
1 0 -9 -0.58 2.83
1 0 -9 -3.89 4.26
-1 0 9 -2.21 5.32
-1 0 9 3.85 2.01
1 0 -9 -0.61 3.42
1 0 -9 -0.30 4.39
1 0 -10 0.47 2.96
1 0 -10 -3.18 5.63
-1 0 10 4.16 6.75
-1 0 10 2.33 2.30
1 0 -10 1.26 4.42
1 0 -10 5.87 4.94
1 0 -11 -1.39 2.86
1 0 -11 7.26 5.09
-1 0 11 -2.11 5.92
-1 0 11 2.59 2.57
1 0 -11 9.90 4.76
1 0 -11 4.49 4.55
1 0 -12 2.19 3.02
1 0 -12 -2.99 7.04
-1 0 12 3.04 6.85
-1 0 12 0.01 2.18
-1 0 12 4.85 3.50
1 0 -12 4.16 3.58
1 0 -12 -1.36 5.10
1 0 -13 8.33 3.40
1 0 -13 1.12 6.01
-1 0 13 4.54 5.87
-1 0 13 -0.25 2.92
1 0 -13 -1.27 3.61
1 0 -13 2.22 5.62
1 0 -14 4.36 3.81
1 0 -14 4.62 7.61
-1 0 14 7.47 7.55
-1 0 14 5.79 5.59
1 0 -14 2.48 4.13
1 0 -14 4.07 6.29
1 0 -15 8.43 4.51
1 0 -15 2.00 6.46
-1 0 15 4.60 7.58
1 0 -15 4.91 4.73
1 0 -15 4.03 6.41
1 0 -16 -0.25 3.90
1 0 -16 6.16 5.93
-1 0 16 7.84 5.98
-1 0 16 -6.46 6.34
1 0 -16 4.74 4.31
1 0 -16 -5.96 5.93
1 0 -17 5.16 3.66
1 0 -17 3.42 7.05
-1 0 17 0.47 6.18
-1 0 17 -3.30 6.65
1 0 -17 5.39 4.72
1 0 -17 4.26 6.05
1 0 -18 -2.13 3.96
1 0 -18 8.05 7.06
-1 0 18 7.18 6.93
1 0 -18 5.78 4.35
1 0 -18 3.30 6.47
1 0 -19 3.27 3.11
1 0 -19 1.68 5.78
-1 0 19 0.01 7.62
-1 0 19 2.47 5.63
1 0 -19 6.21 4.83
1 0 -19 1.90 5.31
1 0 -20 3.51 3.81
1 0 -20 1.09 5.99
-1 0 20 1.90 7.84
-1 0 20 2.25 5.64
1 0 -20 3.14 4.82
1 0 -20 5.70 6.63
1 0 -21 2.81 3.79
1 0 -21 7.11 7.11
-1 0 21 -0.25 6.48
-1 0 21 -1.50 5.67
1 0 -21 0.62 6.61
1 0 -22 -1.70 5.44
1 0 -22 4.01 7.29
-1 0 22 5.74 6.60
-1 0 22 -0.87 7.20
1 0 -22 3.45 5.67
1 0 -23 0.96 5.29
1 0 -23 -2.66 5.80
-1 0 23 -5.42 7.88
1 0 -23 0.57 6.65
1 0 -24 -5.10 5.42
1 0 -24 0.89 6.06
-1 0 24 1.18 8.22
1 0 -24 -0.15 6.92
1 0 -25 -3.92 5.54
1 0 -25 -2.60 6.31
-1 0 25 -4.90 8.59
-1 0 25 -6.86 8.57
1 0 -26 3.41 5.58
1 0 -26 0.29 9.18
-1 0 26 6.82 9.54
-1 0 26 -7.66 9.39
-1 0 27 -0.40 9.56
-1 0 27 1.74 9.76
-1 0 28 -10.46 9.38
1 0 -28 0.78 8.56
-1 0 29 -1.03 9.60
1 0 -29 4.77 12.30
-1 0 30 3.27 10.93
-1 0 31 3.13 11.22
1 0 -31 7.55 9.48
-1 0 32 4.81 11.20
1 0 -32 2.97 13.16
-1 0 33 -5.37 11.04
1 0 -33 0.08 13.15
-1 0 34 4.45 10.82
1 0 -34 6.36 11.66
-1 0 35 -6.22 9.09
1 0 -35 1.22 12.28
-1 0 36 -1.92 11.59
1 0 -36 4.53 11.86
-1 0 37 1.88 12.49
1 0 -37 15.06 12.87
-1 0 38 2.31 11.07
1 0 -38 -1.09 13.72
2 0 0 851.40 217.36
-2 0 0 826.66 217.41
2 0 -1 44.72 13.35
-2 0 1 36.71 13.18
-2 0 1 37.28 13.08
2 0 -1 40.86 13.32
2 0 -1 43.72 13.12
2 0 -2 2758.41 691.14
-2 0 2 2623.33 691.15
2 0 -3 5631.21 1443.32
2 0 -4 4497.26 1153.24
2 0 -6 2172.49 484.20
-2 0 6 1731.44 484.20
-2 0 6 1734.92 484.18
2 0 -7 973.14 254.17
-2 0 7 921.47 254.21
-2 0 7 981.60 254.16
2 0 -7 1002.04 306.08
2 0 -7 1040.03 254.24
2 0 -8 612.94 147.52
-2 0 8 550.29 147.57
2 0 -8 559.06 176.57
2 0 -8 538.61 147.53
2 0 -9 5533.56 1406.08
-2 0 9 5159.10 1406.11
2 0 -9 5803.05 1704.88
2 0 -10 800.52 209.33
-2 0 10 851.78 209.39
-2 0 10 687.07 209.19
2 0 -10 932.80 251.61
2 0 -10 783.79 209.22
2 0 -11 5244.04 1578.10
-2 0 11 5167.98 1578.06
2 0 -11 6686.44 1913.76
2 0 -11 7609.94 1578.08
2 0 -12 151.91 52.98
2 0 -12 157.26 45.91
-2 0 12 188.93 46.27
-2 0 12 150.00 45.66
2 0 -12 193.85 53.10
2 0 -13 1910.48 634.54
2 0 -13 2631.58 524.71
-2 0 13 1980.64 524.70
-2 0 13 1616.65 524.58
2 0 -13 2168.09 634.55
2 0 -13 1921.24 524.57
2 0 -14 1445.59 538.34
2 0 -14 2205.83 445.47
-2 0 14 1660.56 445.46
-2 0 14 1642.88 445.36
2 0 -14 1884.66 538.33
2 0 -14 1494.64 445.31
2 0 -15 899.21 285.35
2 0 -15 902.89 237.13
-2 0 15 1020.95 237.20
-2 0 15 765.13 236.98
2 0 -15 1058.50 285.34
2 0 -15 876.74 236.97
2 0 -16 579.47 209.72
2 0 -16 619.68 174.83
-2 0 16 780.28 174.91
-2 0 16 581.64 174.76
2 0 -16 786.90 209.76
2 0 -16 689.31 174.73
2 0 -17 196.76 65.93
2 0 -17 189.78 56.72
-2 0 17 236.54 56.62
-2 0 17 192.16 56.42
2 0 -17 222.55 65.93
2 0 -17 216.02 56.40
2 0 -18 2043.68 690.31
2 0 -18 2112.56 570.66
-2 0 18 1940.26 570.66
-2 0 18 2329.38 570.62
2 0 -18 2648.94 690.40
2 0 -18 2314.37 570.55
2 0 -19 480.42 188.93
2 0 -19 725.52 157.91
-2 0 19 679.66 158.00
-2 0 19 534.21 157.74
2 0 -19 670.19 189.05
2 0 -19 539.08 157.70
2 0 -20 427.86 167.21
2 0 -20 485.82 140.06
-2 0 20 446.76 139.93
2 0 -20 663.92 167.37
2 0 -20 664.36 139.93
2 0 -21 16.26 7.42
2 0 -21 12.21 8.16
-2 0 21 19.23 8.87
-2 0 21 10.04 8.11
2 0 -21 13.08 7.19
2 0 -21 12.76 8.27
2 0 -22 324.69 112.02
2 0 -22 249.72 94.51
-2 0 22 366.02 94.69
-2 0 22 338.37 94.67
2 0 -22 440.44 112.07
2 0 -22 436.11 94.52
2 0 -23 71.27 23.24
2 0 -23 50.65 21.53
-2 0 23 106.19 22.16
-2 0 23 40.56 21.91
2 0 -23 83.42 23.03
2 0 -24 184.96 81.00
2 0 -24 168.44 69.17
-2 0 24 341.30 69.60
2 0 -24 278.90 81.03
2 0 -24 308.98 69.11
2 0 -25 203.63 85.14
2 0 -25 193.39 72.57
-2 0 25 410.76 73.08
-2 0 25 183.16 72.67
2 0 -25 280.99 85.08
2 0 -25 348.10 72.46
2 0 -26 56.82 26.63
2 0 -26 33.29 24.61
-2 0 26 51.53 24.99
2 0 -26 178.02 25.32
2 0 -27 198.80 72.21
-2 0 27 260.22 62.61
2 0 -28 47.67 44.44
-2 0 28 145.73 39.42
2 0 -28 229.21 40.30
-2 0 29 549.64 142.51
2 0 -29 537.63 142.70
-2 0 30 83.37 21.96
2 0 -30 49.86 23.42
-2 0 31 544.98 132.88
2 0 -31 466.86 132.81
-2 0 32 35.92 13.00
2 0 -32 14.09 12.61
-2 0 33 429.25 92.67
2 0 -33 266.08 92.96
-2 0 34 52.68 19.01
2 0 -34 46.94 20.71
-2 0 35 8.90 11.86
2 0 -35 4.10 13.19
-2 0 36 -0.77 11.22
2 0 -36 -7.50 11.93
-2 0 37 7.56 12.43
2 0 -37 -13.69 15.65
-2 0 39 0.26 12.42
3 0 0 1.11 3.62
-3 0 0 -1.53 3.22
3 0 -1 2.72 4.37
-3 0 1 -0.39 3.38
-3 0 1 -2.24 2.88
3 0 -1 -0.92 3.22
3 0 -2 -1.11 3.27
-3 0 2 -3.02 4.98
3 0 -2 -0.55 2.16
3 0 -2 -1.24 2.56
3 0 -3 -0.84 4.66
-3 0 3 -0.87 4.57
3 0 -3 1.90 2.68
3 0 -3 1.37 2.38
3 0 -4 1.25 5.25
-3 0 4 1.55 5.84
-3 0 4 4.30 3.65
3 0 -4 2.73 3.24
3 0 -4 4.07 2.97
3 0 -5 1.72 4.40
-3 0 5 4.71 5.53
-3 0 5 1.94 2.71
3 0 -5 -0.86 3.05
3 0 -6 -1.28 5.06
-3 0 6 -6.49 7.13
-3 0 6 -0.51 1.42
3 0 -6 1.63 2.35
3 0 -7 3.33 4.86
-3 0 7 2.08 6.44
-3 0 7 -0.09 2.69
3 0 -7 2.37 2.94
3 0 -8 0.38 5.75
-3 0 8 -3.40 6.48
-3 0 8 2.03 2.39
3 0 -9 3.85 6.07
-3 0 9 5.25 8.38
3 0 -9 9.12 4.46
3 0 -9 3.46 4.41
3 0 -10 4.35 5.50
-3 0 10 3.98 6.54
3 0 -10 -3.09 4.12
3 0 -10 1.58 3.53
3 0 -11 4.68 6.07
-3 0 11 2.20 8.27
-3 0 11 5.27 4.34
3 0 -11 10.48 4.03
3 0 -11 2.80 4.44
3 0 -12 -4.79 5.12
-3 0 12 0.17 1.79
3 0 -12 -0.23 3.62
3 0 -12 -3.22 3.98
3 0 -13 4.62 7.30
-3 0 13 9.89 6.99
-3 0 13 2.74 4.38
3 0 -13 4.89 4.37
3 0 -13 3.97 4.80
3 0 -14 -3.93 5.46
-3 0 14 -0.79 3.16
3 0 -14 5.22 4.60
3 0 -14 -1.29 3.83
3 0 -15 5.21 8.20
-3 0 15 11.42 9.08
-3 0 15 4.86 5.39
3 0 -15 10.89 5.02
3 0 -16 9.65 6.42
-3 0 16 -4.11 7.22
-3 0 16 2.38 4.33
3 0 -16 5.38 4.40
3 0 -16 -0.83 4.71
3 0 -17 2.16 4.01
3 0 -17 2.50 7.89
-3 0 17 0.98 7.36
-3 0 17 4.07 5.94
3 0 -17 5.65 5.47
3 0 -17 3.84 5.90
3 0 -18 5.15 4.26
3 0 -18 6.69 6.77
-3 0 18 2.93 5.52
3 0 -18 0.81 5.64
3 0 -18 2.74 6.30
3 0 -19 9.47 5.31
3 0 -19 -1.47 6.72
-3 0 19 2.17 7.78
3 0 -19 1.51 5.75
3 0 -19 5.04 6.27
3 0 -20 10.51 5.34
3 0 -20 6.64 7.29
-3 0 20 9.89 9.93
3 0 -20 0.53 5.86
3 0 -20 3.75 6.81
3 0 -21 1.11 4.88
3 0 -21 12.65 7.31
-3 0 21 5.13 8.28
3 0 -21 1.69 4.88
3 0 -21 5.31 6.22
3 0 -22 -2.38 4.31
3 0 -22 -1.77 6.50
-3 0 22 3.77 7.86
-3 0 22 -0.46 7.49
3 0 -22 0.38 4.32
3 0 -22 4.03 5.76
3 0 -23 -0.85 4.42
3 0 -23 3.16 7.72
-3 0 23 4.62 7.91
3 0 -23 -1.61 4.30
3 0 -23 -3.08 7.09
3 0 -24 0.70 6.05
3 0 -24 3.50 7.88
-3 0 24 2.61 8.00
-3 0 24 3.00 8.44
3 0 -24 1.62 4.25
3 0 -24 -6.22 7.47
3 0 -25 4.66 6.28
3 0 -25 3.89 8.30
-3 0 25 0.83 7.66
-3 0 25 6.66 8.22
3 0 -25 -2.66 5.76
3 0 -25 3.30 7.98
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11 -1 -1 167.02 56.71
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9 2 -7 627.03 186.67
9 2 -7 305.66 156.23
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9 -2 -7 621.74 186.72
-9 2 -7 732.02 156.18
-9 -2 -7 821.78 156.20
-9 -2 -7 421.90 156.30
9 2 -8 281.21 91.17
9 2 -8 152.65 77.73
-9 -2 8 358.24 77.85
9 -2 -8 318.95 91.28
-9 2 -8 331.25 77.55
9 2 -9 270.09 110.30
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9 -2 -9 338.09 110.38
-9 2 -9 357.73 93.55
-9 -2 -9 488.77 93.93
9 2 -10 9.10 6.47
-9 -2 10 9.06 10.86
9 -2 -10 5.45 8.89
-9 2 -10 10.46 8.70
9 2 -11 12.41 40.82
-9 -2 11 117.88 36.77
9 -2 -11 190.16 41.55
-9 2 -11 192.46 36.82
-9 -2 -11 123.50 36.61
9 2 -12 5.11 31.30
-9 -2 12 99.95 29.17
9 -2 -12 106.50 31.72
-9 2 -12 143.32 29.35
-9 -2 -12 119.62 29.91
9 2 -13 2.36 57.54
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9 -2 -13 265.08 58.02
-9 2 -13 246.89 50.60
-9 -2 -13 215.00 51.05
-9 -2 14 -5.00 12.47
9 -2 -14 6.82 9.09
-9 2 -14 18.81 11.19
-9 -2 -14 39.04 12.62
-9 -2 15 174.82 48.47
9 -2 -15 158.04 55.09
-9 2 -15 186.19 48.17
-9 -2 -15 167.34 48.38
-9 -2 16 91.89 34.89
9 -2 -16 128.95 38.15
-9 2 -16 124.10 34.95
-9 -2 -16 132.19 36.19
-9 -2 17 76.59 32.30
9 -2 -17 91.51 34.81
-9 2 -17 111.09 31.78
-9 -2 -17 176.17 35.70
-9 -2 18 62.62 20.53
9 -2 -18 51.78 20.74
-9 2 -18 58.48 20.25
-9 -2 -18 70.31 23.57
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9 -2 -19 56.68 19.42
-9 2 -19 57.28 18.84
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9 -2 -20 37.25 16.19
-9 2 -20 55.47 16.25
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-9 -2 -26 0.11 8.10
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9 -2 -27 74.12 17.41
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9 -2 -28 25.47 8.56
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10 2 0 10.82 7.22
10 2 0 2.72 10.23
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10 2 -1 12.78 14.80
-10 -2 1 21.97 13.73
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10 -2 -2 36.17 13.32
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10 -2 -3 27.10 9.19
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-10 -2 -3 25.23 10.47
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10 -2 -4 176.91 61.25
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10 2 -5 88.41 36.44
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10 2 -6 73.03 31.43
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10 -2 -7 5.09 8.01
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-10 -2 -7 8.16 10.29
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10 -2 -10 243.31 63.14
-10 2 -10 252.14 54.88
-10 -2 -10 226.77 54.89
10 2 -11 4.14 10.14
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-10 2 -11 17.83 11.47
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10 2 -12 1.03 55.75
-10 -2 12 191.36 49.13
10 -2 -12 206.33 56.05
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-10 -2 -12 263.84 49.84
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10 -2 -13 25.98 9.99
-10 2 -13 20.07 11.48
-10 -2 -13 20.26 14.55
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10 -2 -14 102.89 28.40
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10 -2 -15 6.76 8.14
-10 2 -15 6.47 10.35
-10 -2 -15 15.40 12.32
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10 -2 -17 7.35 5.92
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10 -2 -19 16.53 7.41
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11 -2 -3 7.31 6.93
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12 2 -2 2.91 14.31
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12 2 -3 25.21 20.76
12 -2 -3 29.09 15.27
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-7 -3 18 2.63 7.89
-7 3 -18 -1.26 7.67
-7 -3 -18 1.14 12.30
-7 -3 19 -0.92 9.63
-7 3 -19 2.27 7.62
-7 -3 -19 0.71 10.98
-7 -3 20 11.37 10.71
-7 3 -20 8.52 8.62
-7 -3 -20 2.77 12.12
-7 -3 21 24.84 11.26
-7 3 -21 17.98 10.95
-7 -3 -21 17.71 16.40
-7 -3 22 15.19 9.41
-7 3 -22 6.17 11.00
-7 -3 -22 -4.50 6.73
-7 -3 -22 14.12 11.38
-7 -3 23 13.15 9.43
-7 3 -23 10.55 9.41
-7 -3 -23 1.89 7.01
-7 -3 -23 3.26 9.91
-7 -3 24 7.43 11.32
-7 3 -24 4.74 9.58
-7 -3 -24 11.53 7.48
-7 -3 -24 8.60 12.02
-7 -3 25 0.38 11.38
-7 3 -25 9.49 9.69
-7 -3 -25 12.08 7.32
-7 -3 -25 12.34 10.23
-7 3 -26 -1.89 9.11
-7 -3 -26 0.42 8.54
-7 -3 -26 14.37 13.06
-7 -3 27 7.55 9.45
-7 3 -27 8.24 9.16
-7 -3 -27 2.44 8.90
-7 -3 -27 2.32 12.70
-7 -3 28 -1.28 9.42
-7 3 -28 8.47 9.39
-7 -3 -28 9.24 7.65
-7 -3 -28 9.57 15.11
-7 -3 29 -1.10 10.64
-7 3 -29 -8.18 10.39
-7 -3 30 10.54 11.68
-7 3 -30 7.71 11.56
-7 -3 31 1.36 10.75
-7 3 -31 -3.76 10.87
8 3 0 361.28 179.20
8 3 0 388.57 149.96
-8 -3 0 589.97 149.87
-8 3 0 896.85 150.35
8 3 -1 244.09 65.94
8 3 -1 121.03 56.66
-8 -3 1 213.40 56.82
8 -3 -1 150.96 65.84
8 -3 -1 102.06 56.67
-8 3 -1 326.50 57.45
-8 -3 -1 285.89 56.86
8 3 -2 191.77 47.34
8 3 -2 75.98 41.40
-8 3 2 106.96 41.48
8 -3 -2 143.29 47.18
8 -3 -2 63.40 41.01
-8 3 -2 233.43 41.73
-8 -3 -2 218.40 41.50
8 3 -3 41.36 17.31
8 3 -3 19.64 17.33
8 -3 -3 38.15 17.06
-8 3 -3 84.48 17.33
-8 -3 -3 51.49 16.20
8 3 -4 55.53 36.83
8 -3 -4 126.85 40.64
-8 3 -4 182.18 36.19
-8 -3 -4 136.64 35.69
8 3 -5 73.31 41.51
8 3 -5 61.29 37.37
-8 -3 5 123.72 37.12
8 -3 -5 112.18 41.73
-8 3 -5 197.87 37.59
-8 -3 -5 193.35 36.70
8 -3 -6 121.87 55.92
-8 3 -6 181.27 48.77
-8 -3 -6 212.31 48.69
-8 -3 7 167.12 54.58
8 -3 -7 133.17 62.95
-8 3 -7 248.35 54.97
-8 -3 -7 233.04 54.29
-8 -3 8 101.65 35.32
8 -3 -8 45.32 38.98
-8 3 -8 147.40 35.29
-8 -3 -8 176.06 35.50
-8 -3 9 305.12 83.52
8 -3 -9 253.05 98.19
-8 3 -9 362.41 83.54
-8 -3 -9 318.36 83.57
-8 -3 10 197.22 60.18
8 -3 -10 272.82 69.77
-8 3 -10 209.47 60.08
-8 -3 -10 210.96 59.93
-8 -3 11 289.67 88.53
8 -3 -11 307.46 104.42
-8 3 -11 308.07 88.63
-8 -3 -11 417.96 88.94
8 -3 -12 107.65 54.60
-8 3 -12 191.90 47.71
-8 -3 -12 205.29 48.02
8 -3 -13 354.36 110.17
-8 3 -13 346.80 93.21
-8 -3 -13 350.77 93.79
-8 -3 14 135.84 49.40
8 -3 -14 134.11 56.76
-8 3 -14 207.27 49.91
-8 -3 -14 232.55 49.89
8 -3 -15 182.94 56.52
-8 3 -15 179.02 49.15
-8 -3 -15 169.63 49.32
8 -3 -16 150.92 50.52
-8 3 -16 129.50 44.33
-8 -3 -16 193.07 44.42
-8 -3 17 114.97 35.88
8 -3 -17 99.27 39.32
-8 3 -17 151.09 35.31
-8 -3 18 138.63 51.05
8 -3 -18 203.87 58.21
-8 3 -18 213.93 51.08
-8 -3 -18 179.97 51.78
-8 -3 19 73.83 25.44
8 -3 -19 82.32 27.00
-8 3 -19 71.46 25.25
-8 -3 -19 98.71 26.70
-8 -3 20 138.69 41.61
-8 3 -20 135.44 41.43
-8 -3 -20 160.64 42.91
-8 -3 21 50.77 16.28
-8 3 -21 32.74 15.75
-8 -3 -21 42.40 20.51
-8 -3 22 62.38 17.50
-8 3 -22 57.03 17.19
-8 -3 -22 3.62 16.18
-8 -3 -22 72.88 21.01
-8 -3 23 40.93 13.77
-8 3 -23 28.20 12.76
-8 -3 -23 -8.81 9.78
-8 -3 -23 27.32 14.66
-8 -3 24 54.24 15.71
-8 3 -24 51.82 15.31
-8 -3 -24 1.90 14.48
-8 -3 -24 48.86 17.89
-8 -3 25 36.66 13.42
-8 3 -25 36.23 12.91
-8 -3 -25 -1.02 12.22
-8 -3 -25 40.37 16.03
-8 -3 26 25.95 13.23
-8 3 -26 21.01 11.07
-8 -3 -26 7.98 10.78
-8 -3 -26 21.30 13.91
-8 -3 27 38.82 15.04
-8 3 -27 16.59 15.05
-8 -3 28 35.26 13.94
-8 3 -28 13.80 14.52
-8 -3 29 37.37 14.38
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9 3 0 -3.77 6.33
9 3 0 12.93 10.94
-9 -3 0 -2.61 10.08
-9 3 0 13.08 9.31
9 3 -1 68.56 22.72
9 3 -1 23.48 22.49
-9 -3 1 66.16 21.70
-9 3 1 31.63 22.37
9 -3 -1 59.15 22.73
9 -3 -1 36.02 21.72
-9 3 -1 125.98 22.15
-9 -3 -1 123.56 22.00
9 3 -2 14.78 17.27
9 -3 -2 40.20 17.51
-9 3 -2 75.76 18.70
-9 -3 -2 57.47 17.02
9 3 -3 4.26 8.25
9 -3 -3 12.50 8.37
-9 3 -3 24.10 10.63
-9 -3 -3 19.43 9.37
-9 -3 4 36.95 22.16
9 -3 -4 56.63 21.89
-9 3 -4 81.40 21.16
-9 -3 -4 81.65 20.90
9 3 -5 9.71 25.05
-9 -3 5 61.64 24.33
9 -3 -5 49.87 24.81
-9 3 -5 103.42 24.13
-9 -3 -5 128.36 24.33
9 3 -6 11.72 9.71
-9 -3 6 10.63 12.34
9 -3 -6 13.03 8.00
-9 3 -6 20.37 10.50
-9 -3 -6 28.34 11.20
9 3 -7 4.26 8.19
9 -3 -7 14.86 9.72
-9 3 -7 17.55 10.10
-9 -3 -7 23.41 11.39
-9 -3 8 4.78 10.67
9 -3 -8 8.78 8.40
-9 3 -8 5.97 9.13
-9 -3 -8 7.88 11.66
-9 -3 9 3.39 9.15
9 -3 -9 8.64 6.33
-9 3 -9 9.89 9.25
9 -3 -10 3.46 7.84
-9 3 -10 4.12 9.07
-9 -3 -10 10.20 8.74
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9 -3 -11 -5.94 6.25
-9 3 -11 -0.57 8.37
-9 -3 -11 3.09 9.33
-9 -3 12 9.59 11.86
9 -3 -12 1.67 8.42
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-9 -3 -12 5.30 8.42
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9 -3 -13 5.82 7.01
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9 -3 -14 3.20 8.36
-9 3 -14 -1.20 8.06
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-9 -3 16 27.49 13.67
9 -3 -16 24.63 11.48
-9 3 -16 35.01 12.65
-9 -3 -16 21.64 14.61
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9 -3 -17 32.33 12.69
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9 -3 -18 -2.04 7.89
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-9 -3 26 -2.81 9.39
-9 3 -26 -3.90 10.74
-9 -3 27 -2.81 9.45
-9 3 -27 -7.99 10.68
10 3 0 216.02 140.14
-10 3 0 616.35 118.15
10 3 -1 11.68 21.27
-10 -3 1 29.19 21.21
10 -3 -1 33.86 20.99
-10 3 -1 102.01 22.14
-10 -3 -1 107.36 20.60
10 3 -2 237.04 102.44
-10 -3 2 244.30 87.33
10 -3 -2 204.96 102.42
-10 3 -2 403.16 87.10
-10 -3 -2 482.46 86.92
10 3 -3 -5.67 25.05
10 -3 -3 79.50 25.75
-10 3 -3 96.22 24.02
-10 -3 -3 109.05 23.43
10 3 -4 13.88 81.63
-10 -3 4 189.79 70.51
10 -3 -4 248.09 81.91
-10 3 -4 400.99 70.46
-10 -3 -4 379.22 70.06
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-10 3 -5 -3.27 8.59
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10 -3 -6 15.09 10.61
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10 -3 -7 14.19 10.43
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-10 -3 -7 28.99 11.48
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-10 3 -9 6.16 10.81
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10 -3 -10 7.06 8.39
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10 -3 -12 0.27 8.54
-10 3 -12 0.06 8.66
-10 -3 -12 1.29 9.38
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10 -3 -13 20.54 11.33
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-10 -3 -13 35.45 16.26
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10 -3 -14 139.97 25.36
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10 -3 -15 7.05 9.07
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-10 -3 -15 14.41 11.14
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10 -3 -17 21.82 9.29
-10 3 -17 24.28 10.87
-10 -3 -17 26.00 13.40
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10 -3 -18 162.61 41.25
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10 -3 -19 8.60 8.31
-10 3 -19 1.35 8.75
-10 -3 -19 9.35 16.18
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10 -3 -20 107.04 31.80
-10 3 -20 128.52 29.50
-10 -3 -20 151.77 31.95
-10 -3 21 -0.25 10.41
10 -3 -21 28.41 7.81
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-10 -3 -23 -0.81 5.48
-10 3 -24 29.54 16.57
-10 3 -25 4.45 11.36
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-11 3 0 32.14 13.46
11 3 -1 15.35 11.95
11 -3 -1 8.44 11.82
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-11 -3 -1 25.16 14.76
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11 -3 -2 -4.00 9.54
-11 3 -2 14.15 10.07
-11 -3 -2 28.22 12.99
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-11 -3 3 10.39 15.11
11 -3 -3 6.47 8.83
-11 3 -3 8.45 9.03
-11 -3 -3 -1.87 12.28
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11 -3 -4 13.01 9.18
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-11 -3 -4 4.70 12.61
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11 -3 -5 13.49 8.65
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11 -3 -8 10.39 8.82
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11 -3 -9 17.39 9.60
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11 -3 -20 0.74 6.92
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11 -3 -21 2.07 8.18
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12 -3 -1 14.85 15.17
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12 -3 -2 16.46 17.34
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12 3 -3 -14.02 34.74
12 -3 -3 69.80 33.89
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-12 -3 -3 165.58 32.20
12 -3 -4 -1.12 9.79
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-12 -3 -4 9.59 13.29
12 -3 -5 14.94 18.89
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-12 -3 -6 25.62 15.30
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12 -3 -13 16.66 15.94
-12 3 -13 64.54 17.47
12 -3 -14 7.60 9.54
-12 3 -14 7.71 11.68
12 -3 -15 27.74 14.33
-12 3 -15 42.19 16.49
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0 -4 3 -3.00 7.62
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0 -4 4 140.70 33.38
0 4 4 77.58 37.74
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0 4 5 5.01 6.04
0 -4 -5 -8.54 8.32
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0 -4 6 8.98 6.43
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0 4 6 1.99 8.02
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0 -4 7 2.42 5.55
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0 4 7 5.72 6.93
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0 4 8 15.93 19.77
0 4 8 91.45 18.95
0 4 8 53.10 19.42
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0 -4 9 2.28 6.42
0 4 9 2.26 5.76
0 4 9 3.56 6.77
0 4 9 -10.64 8.11
0 -4 10 -2.22 5.84
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0 4 10 -0.53 5.18
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0 4 10 6.37 8.37
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0 -4 11 5.01 7.15
0 4 11 6.76 5.93
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0 4 12 168.98 45.92
0 4 12 134.44 46.28
0 -4 13 -5.53 9.26
0 4 13 5.52 5.67
0 4 13 1.09 9.31
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0 4 14 40.96 16.57
0 4 15 -1.04 6.95
0 -4 16 42.78 15.48
0 4 16 34.03 14.42
0 -4 17 -6.67 8.15
0 4 17 1.36 7.04
0 -4 18 12.41 11.80
0 4 18 16.35 9.74
0 -4 19 -3.56 8.18
0 4 19 -1.25 9.66
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0 4 20 149.58 43.53
0 -4 21 -1.05 8.20
0 -4 22 20.26 13.25
0 4 22 18.98 12.97
0 -4 23 7.15 9.73
0 4 23 3.45 9.79
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0 4 24 -4.97 25.14
0 -4 25 6.62 11.00
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0 -4 26 53.10 18.66
0 -4 27 8.42 10.91
0 4 27 -1.17 11.81
0 -4 28 4.33 8.66
0 4 28 0.10 12.09
0 -4 29 2.25 8.56
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0 -4 32 -5.12 10.75
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-1 -4 0 -7.69 5.31
1 -4 0 -2.76 6.40
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-1 -4 1 555.28 239.75
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1 -4 -1 799.41 199.95
1 -4 1 688.95 199.90
-1 -4 -1 934.52 199.73
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1 4 -2 19.02 10.25
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-1 4 2 33.84 10.78
1 -4 -2 15.78 10.55
1 -4 2 18.96 10.33
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-1 -6 12 -0.19 8.43
-1 6 -12 -0.55 9.89
-1 -6 -12 4.93 10.37
-1 -6 13 11.80 10.78
-1 6 -13 3.23 11.09
-1 -6 -13 2.19 11.57
-1 -6 14 -1.82 9.00
-1 -6 -14 -1.88 8.88
-1 -6 15 0.50 8.98
-1 -6 -15 8.94 10.02
-1 -6 16 -1.87 10.34
-1 -6 -16 -5.77 10.00
-1 -6 17 7.87 10.48
-1 -6 -17 19.44 11.78
-1 -6 -18 -12.44 11.57
-2 -6 0 7.67 19.10
-2 6 0 102.66 20.99
-2 -6 1 0.11 10.52
-2 6 1 4.41 11.09
-2 6 -1 4.95 12.10
-2 -6 -1 12.28 11.56
-2 -6 2 2.38 12.79
-2 6 -2 36.71 14.50
-2 -6 -2 29.38 13.68
-2 -6 3 3.42 10.03
-2 6 3 -7.82 12.51
-2 6 -3 7.87 11.31
-2 -6 -3 5.64 7.71
-2 -6 4 -6.60 11.95
-2 6 4 -2.84 13.24
-2 6 -4 45.66 11.40
-2 -6 -4 35.29 10.55
-2 -6 5 -8.44 11.70
-2 6 5 4.09 11.94
-2 6 -5 8.12 10.36
-2 -6 -5 56.52 10.35
-2 -6 6 -0.13 10.12
-2 6 6 0.10 8.79
-2 6 -6 2.27 8.54
-2 -6 -6 14.67 10.47
-2 -6 7 2.99 11.12
-2 6 7 2.53 12.17
-2 6 -7 -3.68 10.35
-2 -6 -7 59.17 11.46
-2 -6 8 3.46 11.13
-2 6 8 2.81 11.16
-2 6 -8 1.27 9.60
-2 -6 -8 15.53 9.38
-2 -6 9 -5.93 15.24
-2 6 9 0.82 14.11
-2 6 -9 -5.09 14.92
-2 -6 10 5.79 11.56
-2 -6 -10 16.65 10.59
-2 -6 11 0.25 14.08
-2 6 -11 3.04 16.84
-2 -6 -11 100.54 15.73
-2 -6 12 0.59 8.71
-2 -6 -12 4.74 9.32
-2 -6 13 18.19 14.33
-2 6 -13 2.36 15.38
-2 -6 -13 83.74 15.71
-2 -6 14 15.12 10.73
-2 6 -14 -9.59 11.00
-2 -6 -14 1.38 11.30
-2 -6 15 47.49 18.34
-2 -6 -15 43.30 17.39
-2 -6 16 38.51 15.96
-2 -6 -17 16.69 12.25
-3 -6 0 11.26 12.90
-3 6 0 -7.70 11.63
-3 6 1 2.79 14.71
-3 6 -1 17.77 14.21
-3 -6 -1 15.67 12.60
-3 -6 2 11.97 11.02
-3 6 -2 12.11 11.87
-3 -6 -2 12.99 12.60
-3 -6 3 5.14 10.02
-3 6 3 1.95 12.35
-3 6 -3 14.60 11.45
-3 -6 -3 17.21 12.20
-3 -6 4 5.85 9.15
-3 6 4 -3.74 14.31
-3 6 -4 -1.14 10.37
-3 -6 -4 1.94 7.46
-3 -6 5 5.12 8.93
-3 6 5 -7.90 14.37
-3 6 -5 1.65 9.65
-3 -6 -5 1.73 7.36
-3 -6 6 1.67 11.30
-3 6 -6 36.27 11.71
-3 -6 -6 18.16 10.52
-3 -6 7 1.86 8.84
-3 6 7 -16.24 15.49
-3 6 -7 9.44 9.64
-3 -6 -7 4.45 8.02
-3 -6 8 6.29 10.07
-3 6 -8 2.64 10.97
-3 -6 -8 27.73 10.44
-3 -6 9 -5.43 8.94
-3 6 -9 10.73 12.04
-3 -6 -9 3.19 8.73
-3 -6 10 -3.09 8.46
-3 6 -10 -7.24 9.58
-3 -6 -10 3.39 8.30
-3 -6 11 6.60 8.68
-3 6 -11 4.48 10.19
-3 -6 -11 -5.42 8.94
-3 -6 12 -2.21 9.18
-3 6 -12 1.82 11.08
-3 -6 -12 20.82 9.91
-3 -6 13 10.81 9.64
-3 6 -13 -2.69 14.42
-3 -6 -13 4.36 9.34
-3 -6 14 3.91 10.19
-3 -6 -14 14.25 12.04
-3 -6 -15 1.81 9.09
-3 -6 -16 -1.59 10.88
-4 -6 0 2.78 12.22
-4 6 0 2.46 10.81
-4 -6 1 0.71 10.32
-4 6 1 11.86 13.45
-4 6 -1 14.39 11.31
-4 -6 -1 3.85 11.44
-4 -6 2 10.45 11.93
-4 6 2 7.40 13.49
-4 6 -2 2.79 13.39
-4 -6 -2 0.48 11.93
-4 -6 3 13.63 15.98
-4 6 -3 55.55 17.14
-4 -6 4 -4.59 12.33
-4 6 -4 26.68 10.34
-4 -6 -4 9.65 12.43
-4 -6 5 10.23 15.84
-4 6 -5 52.98 14.94
-4 -6 -5 41.28 15.25
-4 -6 6 1.29 12.10
-4 6 -6 41.92 12.41
-4 -6 -6 24.66 11.23
-4 -6 7 10.42 13.46
-4 6 -7 36.64 13.76
-4 -6 -7 42.30 13.61
-4 6 -8 34.57 15.82
-4 -6 -8 26.37 13.58
-4 -6 9 6.61 15.66
-4 6 -9 61.09 18.00
-4 -6 -9 38.44 15.78
-4 -6 10 -8.52 11.03
-4 6 -10 10.01 11.33
-4 -6 -10 9.77 8.91
-4 6 -11 7.29 14.99
-4 -6 -11 51.31 13.94
-4 6 -12 8.57 12.19
-4 -6 -12 11.47 10.02
-4 -6 -13 52.29 18.86
-4 -6 -14 18.68 11.82
-5 6 0 4.36 9.33
-5 6 -1 0.08 8.61
-5 -6 -1 -8.57 10.46
-5 6 -2 16.83 11.18
-5 -6 -2 8.22 10.15
-5 6 -3 12.57 10.67
-5 -6 -3 -4.60 8.67
-5 6 -4 8.52 11.26
-5 -6 -4 9.23 9.63
-5 6 -5 -0.34 10.30
-5 -6 -5 -2.39 8.17
-5 6 -6 5.46 11.12
-5 -6 -6 9.65 9.16
-5 6 -7 0.09 10.64
-5 -6 -7 4.12 8.55
-5 6 -8 6.58 11.06
-5 -6 -8 4.33 8.91
-5 6 -9 2.11 10.99
-5 -6 -9 7.50 8.89
-5 6 -10 16.32 12.38
-5 -6 -10 9.77 10.11
-5 6 -11 -2.30 13.52
-5 -6 -11 4.09 8.34
-5 -6 -12 3.55 10.47
-6 6 0 57.07 20.15
-6 6 -1 35.38 14.59
-6 -6 -1 24.09 15.34
-6 6 -2 31.32 16.46
-6 -6 -2 43.31 15.46
-6 6 -3 21.20 13.33
-6 -6 -3 20.00 11.74
-6 6 -4 27.42 14.77
-6 -6 -4 31.17 13.38
-6 6 -5 28.57 14.66
-6 6 -6 8.77 11.60
-6 -6 -6 8.83 9.51
-6 6 -7 14.55 12.01
-6 -6 -7 7.84 9.72
-6 -6 -8 6.32 9.01
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 25300
_shelx_res_file
;
TITL 317_a.res in Pca2(1)
REM Old TITL
REM SHELXT solution in Pca2(1)
REM R1 0.108, Rweak 0.010, Alpha 0.005, Orientation as input
REM Flack x = 0.492 ( 0.022 ) from Parsons' quotients
REM Formula found by SHELXT: C24 Br2 O
CELL 0.9699 12.0062 5.2243 31.9981 90 90 90
ZERR 4 0.0024 0.001 0.0064 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5+X,-Y,+Z
SYMM 0.5-X,+Y,0.5+Z
SFAC C H Br O
DISP Br -2.584 0.584 2206.189
DISP C 0.008 0.003 25.571
DISP H -0 0 0.636
DISP O 0.023 0.012 81.964
UNIT 96 64 8 4
L.S. 4 0 0
PLAN 20
TEMP -173.15
BOND $H
list 4
fmap 2 53
ACTA
OMIT 2 6 7
OMIT 2 6 9
OMIT 10 3 22
OMIT 0 6 0
OMIT 6 3 -32
OMIT 0 6 6
OMIT 2 6 11
OMIT 6 0 -34
OMIT 2 6 -9
OMIT 9 4 10
OMIT 0 0 38
OMIT 11 2 13
OMIT 2 6 13
OMIT 2 6 4
OMIT 7 1 -33
OMIT 13 1 10
REM
REM
REM
WGHT 0.100000
FVAR 0.46391
BR1 3 0.941197 1.676998 0.725692 11.00000 0.05210 0.04859 =
0.05019 -0.00405 -0.00078 -0.00167
BR2 3 0.904193 -1.172212 0.274377 11.00000 0.05299 0.04921 =
0.05261 -0.00262 0.00075 0.00037
O1 4 0.515933 0.168680 0.516802 11.00000 0.03982 0.08588 =
0.08151 -0.03285 0.00959 -0.00071
C14 1 0.940055 1.302814 0.660287 11.00000 0.03282 0.04579 =
0.06014 0.00122 -0.00061 0.00451
AFIX 43
H14 2 1.017133 1.341567 0.658050 11.00000 -1.20000
AFIX 0
C15 1 0.891771 1.123061 0.633943 11.00000 0.04976 0.05145 =
0.03733 -0.00563 0.00089 0.00426
AFIX 43
H15 2 0.935707 1.039998 0.613309 11.00000 -1.20000
AFIX 0
C7 1 0.610574 -0.053672 0.445783 11.00000 0.05434 0.05433 =
0.05608 -0.01089 -0.00856 0.00628
AFIX 43
H7 2 0.531904 -0.043113 0.448454 11.00000 -1.20000
AFIX 0
C17 1 0.682660 -0.661389 0.329506 11.00000 0.04766 0.05645 =
0.04609 -0.00733 0.00053 0.00007
AFIX 43
H17 2 0.606831 -0.614377 0.325903 11.00000 -1.20000
AFIX 0
C1 1 0.725555 0.879933 0.610522 11.00000 0.06060 0.04940 =
0.04174 0.00150 0.00351 0.00521
C2 1 0.679573 0.726113 0.588575 11.00000 0.04459 0.04828 =
0.05733 -0.01645 0.00041 0.00139
C8 1 0.654380 -0.210809 0.413151 11.00000 0.04618 0.05783 =
0.04602 0.00426 -0.00293 -0.00551
C13 1 0.874034 1.426285 0.690160 11.00000 0.05304 0.03753 =
0.04269 0.00889 0.00226 0.00483
C12 1 0.761425 1.371605 0.694610 11.00000 0.04889 0.04928 =
0.03963 -0.01001 0.00355 0.00848
AFIX 43
H12 2 0.716833 1.458132 0.714658 11.00000 -1.20000
AFIX 0
C16 1 0.745991 -0.544145 0.360668 11.00000 0.04421 0.05601 =
0.05223 -0.00134 0.00026 -0.00018
C9 1 0.696345 -0.357314 0.388480 11.00000 0.05294 0.05276 =
0.04779 -0.00419 -0.00124 -0.00072
C20 1 0.904527 -0.802179 0.339875 11.00000 0.05633 0.04975 =
0.05238 0.00917 -0.00256 -0.00066
AFIX 43
H20 2 0.979852 -0.853181 0.343523 11.00000 -1.20000
AFIX 0
C6 1 0.673455 0.081442 0.473207 11.00000 0.04424 0.04424 =
0.06258 -0.01061 0.00382 0.00107
C22 1 0.805639 0.403284 0.529847 11.00000 0.05264 0.04673 =
0.05334 -0.00383 0.00779 -0.00890
AFIX 23
H22A 2 0.840467 0.274458 0.548396 11.00000 -1.20000
H22B 2 0.832473 0.574248 0.538607 11.00000 -1.20000
AFIX 0
C5 1 0.615308 0.207723 0.508924 11.00000 0.03985 0.04691 =
0.07476 -0.01210 -0.00442 0.00307
C21 1 0.858209 -0.611506 0.365365 11.00000 0.06228 0.04168 =
0.04841 -0.00441 -0.00437 -0.00251
AFIX 43
H21 2 0.902837 -0.528242 0.385767 11.00000 -1.20000
AFIX 0
C10 1 0.778735 1.064135 0.637722 11.00000 0.05851 0.03572 =
0.04249 -0.00011 0.00703 0.00280
C4 1 0.682301 0.392235 0.535006 11.00000 0.04343 0.04589 =
0.05042 -0.00528 0.00757 0.00378
C3 1 0.626227 0.545968 0.562057 11.00000 0.05032 0.05544 =
0.06260 -0.01581 0.00633 -0.00377
AFIX 43
H3 2 0.547396 0.532191 0.563283 11.00000 -1.20000
AFIX 0
C19 1 0.839215 -0.915504 0.309286 11.00000 0.05160 0.05301 =
0.04790 -0.00430 -0.00399 -0.01198
C11 1 0.717309 1.188259 0.668984 11.00000 0.04339 0.06064 =
0.06550 -0.01354 0.01339 -0.00465
AFIX 43
H11 2 0.641289 1.142778 0.672545 11.00000 -1.20000
AFIX 0
C18 1 0.729702 -0.847072 0.303588 11.00000 0.04400 0.05119 =
0.05871 0.00668 -0.01103 -0.00407
AFIX 43
H18 2 0.686517 -0.925317 0.282241 11.00000 -1.20000
AFIX 0
C23 1 0.842406 0.353335 0.484845 11.00000 0.04759 0.06585 =
0.05618 -0.00853 0.00369 -0.00183
AFIX 23
H23A 2 0.924728 0.356066 0.483127 11.00000 -1.20000
H23B 2 0.812976 0.489271 0.466332 11.00000 -1.20000
AFIX 0
C24 1 0.798471 0.090674 0.470471 11.00000 0.04562 0.04488 =
0.05738 -0.01167 -0.00832 -0.00358
AFIX 23
H24A 2 0.821983 0.058779 0.441277 11.00000 -1.20000
H24B 2 0.830744 -0.045432 0.488270 11.00000 -1.20000
AFIX 0
HKLF 4
REM 317_a.res in Pca2(1)
REM R1 = 0.0792 for 2569 Fo > 4sig(Fo) and 0.1172 for all 3927 data
REM 244 parameters refined using 1 restraints
END
WGHT 0.0000 0.0000
REM Highest difference peak 0.948, deepest hole -1.420, 1-sigma level 0.126
Q1 1 0.8987 1.5527 0.6999 11.00000 0.05 0.59
Q2 1 0.9431 -1.3189 0.3020 11.00000 0.05 0.55
Q3 1 1.0399 1.8262 0.7253 11.00000 0.05 0.54
Q4 1 0.9030 1.8183 0.6979 11.00000 0.05 0.53
Q5 1 0.9417 -1.0331 0.3014 11.00000 0.05 0.51
Q6 1 0.8015 -1.3016 0.2786 11.00000 0.05 0.50
Q7 1 0.9797 1.8239 0.6958 11.00000 0.05 0.50
Q8 1 0.9787 1.8160 0.7615 11.00000 0.05 0.48
Q9 1 0.8635 -1.3176 0.3031 11.00000 0.05 0.48
Q10 1 0.9630 1.5012 0.6990 11.00000 0.05 0.44
Q11 1 0.9550 -0.7756 0.2826 11.00000 0.05 0.43
Q12 1 0.9602 -1.1366 0.2640 11.00000 0.05 0.42
Q13 1 0.8666 1.3131 0.7017 11.00000 0.05 0.41
Q14 1 0.7919 -0.8127 0.2807 11.00000 0.05 0.41
Q15 1 0.8616 -1.0394 0.3025 11.00000 0.05 0.40
Q16 1 0.9002 1.4978 0.7402 11.00000 0.05 0.40
Q17 1 0.9538 1.2781 0.7018 11.00000 0.05 0.39
Q18 1 0.9387 -0.9656 0.2623 11.00000 0.05 0.39
Q19 1 0.6869 1.6779 0.7214 11.00000 0.05 0.39
Q20 1 0.9005 1.5878 0.7423 11.00000 0.05 0.39
;
_shelx_res_checksum 88819
_shelxl_version_number 2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
Br Br1 0.94120(15) 1.6770(3) 0.72569(5) 0.0503(5) Uani d 1 . .
Br Br2 0.90419(16) -1.1722(3) 0.27438(6) 0.0516(6) Uani d 1 . .
O O1 0.5159(11) 0.169(2) 0.5168(4) 0.069(4) Uani d 1 . .
C C14 0.9401(12) 1.303(3) 0.6603(6) 0.046(4) Uani d 1 . .
H H14 1.0171 1.3416 0.6581 0.056 Uiso calc 1 . .
C C15 0.8918(13) 1.123(3) 0.6339(5) 0.046(3) Uani d 1 . .
H H15 0.9357 1.0400 0.6133 0.055 Uiso calc 1 . .
C C7 0.6106(14) -0.054(3) 0.4458(5) 0.055(4) Uani d 1 . .
H H7 0.5319 -0.0431 0.4485 0.066 Uiso calc 1 . .
C C17 0.6827(14) -0.661(3) 0.3295(5) 0.050(4) Uani d 1 . .
H H17 0.6068 -0.6144 0.3259 0.060 Uiso calc 1 . .
C C1 0.7256(14) 0.880(3) 0.6105(5) 0.051(4) Uani d 1 . .
C C2 0.6796(13) 0.726(3) 0.5886(5) 0.050(4) Uani d 1 . .
C C8 0.6544(14) -0.211(3) 0.4132(5) 0.050(4) Uani d 1 . .
C C13 0.8740(13) 1.426(3) 0.6902(4) 0.044(3) Uani d 1 . .
C C12 0.7614(13) 1.372(3) 0.6946(5) 0.046(4) Uani d 1 . .
H H12 0.7168 1.4581 0.7147 0.055 Uiso calc 1 . .
C C16 0.7460(13) -0.544(3) 0.3607(5) 0.051(4) Uani d 1 . .
C C9 0.6963(15) -0.357(3) 0.3885(5) 0.051(4) Uani d 1 . .
C C20 0.9045(16) -0.802(3) 0.3399(6) 0.053(4) Uani d 1 . .
H H20 0.9799 -0.8532 0.3435 0.063 Uiso calc 1 . .
C C6 0.6735(13) 0.081(3) 0.4732(6) 0.050(4) Uani d 1 . .
C C22 0.8056(14) 0.403(3) 0.5298(5) 0.051(4) Uani d 1 . .
H H22A 0.8405 0.2745 0.5484 0.061 Uiso calc 1 . .
H H22B 0.8325 0.5742 0.5386 0.061 Uiso calc 1 . .
C C5 0.6153(14) 0.208(3) 0.5089(6) 0.054(4) Uani d 1 . .
C C21 0.8582(15) -0.612(3) 0.3654(5) 0.051(4) Uani d 1 . .
H H21 0.9028 -0.5282 0.3858 0.061 Uiso calc 1 . .
C C10 0.7787(13) 1.064(3) 0.6377(5) 0.046(3) Uani d 1 . .
C C4 0.6823(13) 0.392(3) 0.5350(5) 0.047(3) Uani d 1 . .
C C3 0.6262(15) 0.546(3) 0.5621(5) 0.056(4) Uani d 1 . .
H H3 0.5474 0.5322 0.5633 0.067 Uiso calc 1 . .
C C19 0.8392(13) -0.916(3) 0.3093(5) 0.051(4) Uani d 1 . .
C C11 0.7173(14) 1.188(3) 0.6690(6) 0.057(4) Uani d 1 . .
H H11 0.6413 1.1428 0.6725 0.068 Uiso calc 1 . .
C C18 0.7297(14) -0.847(3) 0.3036(6) 0.051(4) Uani d 1 . .
H H18 0.6865 -0.9253 0.2822 0.062 Uiso calc 1 . .
C C23 0.8424(15) 0.353(3) 0.4848(6) 0.057(4) Uani d 1 . .
H H23A 0.9247 0.3561 0.4831 0.068 Uiso calc 1 . .
H H23B 0.8130 0.4893 0.4663 0.068 Uiso calc 1 . .
C C24 0.7985(12) 0.091(3) 0.4705(5) 0.049(4) Uani d 1 . .
H H24A 0.8220 0.0588 0.4413 0.059 Uiso calc 1 . .
H H24B 0.8307 -0.0454 0.4883 0.059 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 0.0521(10) 0.0486(10) 0.0502(10) -0.0017(7) -0.0008(9) -0.0040(11)
Br2 0.0530(10) 0.0492(10) 0.0526(11) 0.0004(7) 0.0008(9) -0.0026(11)
O1 0.040(7) 0.086(9) 0.082(9) -0.001(5) 0.010(6) -0.033(6)
C14 0.033(8) 0.046(9) 0.060(11) 0.005(6) -0.001(7) 0.001(7)
C15 0.050(9) 0.051(8) 0.037(8) 0.004(6) 0.001(7) -0.006(7)
C7 0.054(9) 0.054(10) 0.056(9) 0.006(7) -0.009(7) -0.011(8)
C17 0.048(9) 0.056(9) 0.046(9) 0.000(7) 0.001(7) -0.007(7)
C1 0.061(10) 0.049(8) 0.042(8) 0.005(7) 0.004(7) 0.001(7)
C2 0.045(9) 0.048(8) 0.057(11) 0.001(7) 0.000(7) -0.016(8)
C8 0.046(9) 0.058(9) 0.046(9) -0.006(7) -0.003(7) 0.004(8)
C13 0.053(8) 0.038(7) 0.043(8) 0.005(7) 0.002(6) 0.009(7)
C12 0.049(9) 0.049(8) 0.040(8) 0.008(7) 0.004(6) -0.010(7)
C16 0.044(8) 0.056(10) 0.052(9) 0.000(7) 0.000(7) -0.001(8)
C9 0.053(10) 0.053(9) 0.048(9) -0.001(7) -0.001(7) -0.004(7)
C20 0.056(11) 0.050(10) 0.052(11) -0.001(7) -0.003(8) 0.009(8)
C6 0.044(8) 0.044(8) 0.063(10) 0.001(7) 0.004(7) -0.011(8)
C22 0.053(9) 0.047(8) 0.053(9) -0.009(7) 0.008(7) -0.004(8)
C5 0.040(10) 0.047(9) 0.075(13) 0.003(6) -0.004(8) -0.012(8)
C21 0.062(10) 0.042(8) 0.048(9) -0.003(7) -0.004(8) -0.004(7)
C10 0.059(9) 0.036(7) 0.042(8) 0.003(7) 0.007(7) 0.000(7)
C4 0.043(8) 0.046(8) 0.050(9) 0.004(6) 0.008(6) -0.005(7)
C3 0.050(9) 0.055(9) 0.063(10) -0.004(7) 0.006(8) -0.016(8)
C19 0.052(9) 0.053(8) 0.048(9) -0.012(7) -0.004(7) -0.004(8)
C11 0.043(9) 0.061(10) 0.066(11) -0.005(7) 0.013(8) -0.014(8)
C18 0.044(9) 0.051(9) 0.059(10) -0.004(6) -0.011(8) 0.007(8)
C23 0.048(9) 0.066(10) 0.056(10) -0.002(7) 0.004(8) -0.009(8)
C24 0.046(8) 0.045(8) 0.057(10) -0.004(7) -0.008(7) -0.012(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0030 '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'
Br Br -2.5840 0.5840 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0230 0.0120 '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
C15 C14 H14 . . 120.3
C15 C14 C13 . . 119.3(14)
C13 C14 H14 . . 120.3
C14 C15 H15 . . 119.9
C14 C15 C10 . . 120.1(14)
C10 C15 H15 . . 119.9
C8 C7 H7 . . 117.7
C6 C7 H7 . . 117.7
C6 C7 C8 . . 124.6(15)
C16 C17 H17 . . 119.7
C16 C17 C18 . . 120.6(16)
C18 C17 H17 . . 119.7
C2 C1 C10 . . 178.6(18)
C1 C2 C3 . . 179.0(19)
C9 C8 C7 . . 173.8(17)
C14 C13 Br1 . . 118.9(11)
C12 C13 Br1 . . 119.4(11)
C12 C13 C14 . . 121.8(14)
C13 C12 H12 . . 121.3
C11 C12 C13 . . 117.4(14)
C11 C12 H12 . . 121.3
C17 C16 C9 . . 120.7(15)
C17 C16 C21 . . 119.4(15)
C21 C16 C9 . . 119.9(15)
C8 C9 C16 . . 176.8(17)
C21 C20 H20 . . 120.3
C19 C20 H20 . . 120.3
C19 C20 C21 . . 119.3(16)
C7 C6 C5 . . 117.7(14)
C7 C6 C24 . . 122.3(14)
C5 C6 C24 . . 119.8(14)
H22A C22 H22B . . 107.8
C4 C22 H22A . . 109.1
C4 C22 H22B . . 109.1
C4 C22 C23 . . 112.6(14)
C23 C22 H22A . . 109.1
C23 C22 H22B . . 109.1
O1 C5 C6 . . 122.3(15)
O1 C5 C4 . . 120.5(15)
C6 C5 C4 . . 117.2(14)
C16 C21 C20 . . 119.8(16)
C16 C21 H21 . . 120.1
C20 C21 H21 . . 120.1
C15 C10 C1 . . 121.6(13)
C15 C10 C11 . . 118.1(14)
C11 C10 C1 . . 120.3(14)
C22 C4 C5 . . 119.6(14)
C3 C4 C22 . . 122.7(15)
C3 C4 C5 . . 117.8(14)
C2 C3 H3 . . 118.4
C4 C3 C2 . . 123.3(16)
C4 C3 H3 . . 118.4
C20 C19 Br2 . . 118.8(13)
C18 C19 Br2 . . 119.7(12)
C18 C19 C20 . . 121.6(15)
C12 C11 C10 . . 123.2(15)
C12 C11 H11 . . 118.4
C10 C11 H11 . . 118.4
C17 C18 H18 . . 120.4
C19 C18 C17 . . 119.3(16)
C19 C18 H18 . . 120.4
C22 C23 H23A . . 109.8
C22 C23 H23B . . 109.8
C22 C23 C24 . . 109.5(14)
H23A C23 H23B . . 108.2
C24 C23 H23A . . 109.8
C24 C23 H23B . . 109.8
C6 C24 C23 . . 110.7(14)
C6 C24 H24A . . 109.5
C6 C24 H24B . . 109.5
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
H24A C24 H24B . . 108.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Br1 C13 . 1.913(16)
Br2 C19 . 1.912(16)
O1 C5 . 1.24(2)
C14 H14 . 0.9500
C14 C15 . 1.39(2)
C14 C13 . 1.40(2)
C15 H15 . 0.9500
C15 C10 . 1.40(2)
C7 H7 . 0.9500
C7 C8 . 1.43(2)
C7 C6 . 1.36(2)
C17 H17 . 0.9500
C17 C16 . 1.40(2)
C17 C18 . 1.40(2)
C1 C2 . 1.20(2)
C1 C10 . 1.45(2)
C2 C3 . 1.42(2)
C8 C9 . 1.21(2)
C13 C12 . 1.39(2)
C12 H12 . 0.9500
C12 C11 . 1.37(2)
C16 C9 . 1.45(2)
C16 C21 . 1.40(2)
C20 H20 . 0.9500
C20 C21 . 1.40(2)
C20 C19 . 1.39(2)
C6 C5 . 1.49(2)
C6 C24 . 1.50(2)
C22 H22A . 0.9900
C22 H22B . 0.9900
C22 C4 . 1.49(2)
C22 C23 . 1.53(2)
C5 C4 . 1.51(2)
C21 H21 . 0.9500
C10 C11 . 1.40(2)
C4 C3 . 1.36(2)
C3 H3 . 0.9500
C19 C18 . 1.37(2)
C11 H11 . 0.9500
C18 H18 . 0.9500
C23 H23A . 0.9900
C23 H23B . 0.9900
C23 C24 . 1.54(2)
C24 H24A . 0.9900
C24 H24B . 0.9900
_cod_database_fobs_code 2021676