#------------------------------------------------------------------------------
#$Date: 2025-01-15 03:29:08 +0100 (Wed, 15 Jan 2025) $
#$Revision: 297319 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023349.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_2023349
loop_
_publ_author_name
'Gurbanov, Atash V.'
'Guseinov, Firudin I.'
'Samigullina, Aida I.'
'H\"okelek, Tuncer'
'Hasanov, Khudayar I.'
'Javadzade, Tahir A.'
'Belay, Alebel N.'
_publ_section_title
;
Syntheses, crystal structures, Hirshfeld surface analyses and crystal
voids of 1-(4-bromophenyl)-2,2-dichloroethan-1-one and
2,2-dibromo-1-(p-tolyl)ethan-1-one
;
_journal_coeditor_code NX2018
_journal_issue 2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S205698902500012X
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C9 H8 Br2 O'
_chemical_formula_moiety 'C9 H8 Br2 O'
_chemical_formula_sum 'C9 H8 Br2 O'
_chemical_formula_weight 291.97
_chemical_name_common
;
2,2-Dibromo-1-(p-tolyl)ethan-1-one
;
_chemical_name_systematic
;
2,2-Dibromo-1-(4-methylphenyl)ethan-1-one
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha 90
_cell_angle_beta 92.5200(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.62430(10)
_cell_length_b 9.95740(10)
_cell_length_c 14.3804(2)
_cell_measurement_reflns_used 8712
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 80.1840
_cell_measurement_theta_min 4.3970
_cell_volume 947.63(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlis PRO (Rikagu OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0305
_diffrn_reflns_av_unetI/netI 0.0177
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 12954
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 80.621
_diffrn_reflns_theta_min 5.405
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 10.434
_exptl_absorpt_correction_T_max 0.680
_exptl_absorpt_correction_T_min 0.198
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPr; Rigaku OD, 2024)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 2.047
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description prism
_exptl_crystal_F_000 560
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.12
_refine_diff_density_max 0.613
_refine_diff_density_min -0.513
_refine_ls_extinction_coef 0.00143(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.075
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 111
_refine_ls_number_reflns 2075
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.075
_refine_ls_R_factor_all 0.0274
_refine_ls_R_factor_gt 0.0268
_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^)+(0.0353P)^2^+1.8407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0701
_refine_ls_wR_factor_ref 0.0705
_reflns_number_gt 2046
_reflns_number_total 2075
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2018.cif
_cod_data_source_block II
_cod_database_code 2023349
_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 0.207
_shelx_estimated_absorpt_t_max 0.367
_shelx_hkl_file
;
0 0 1 1.09 0.28
0 0 -1 0.38 0.21
0 0 2 39.52 2.18
0 0 -2 45.14 2.71
0 0 -3 24.62 2.26
0 0 3 2.32 0.78
0 0 -4 2196.55 24.22
0 0 4 2117.50 22.37
0 0 -5 0.63 0.55
0 0 5 0.14 0.53
0 0 -6 214.52 9.40
0 0 6 215.47 8.93
0 0 -7 0.92 0.81
0 0 7 0.20 0.65
0 0 -8 -0.27 0.55
0 0 -8 0.34 0.60
0 0 -9 1.87 1.27
0 0 9 1.35 1.10
0 0 -10 2192.71 40.51
0 0 -10 2155.30 32.28
0 0 10 2069.81 36.74
0 0 11 6.30 2.29
0 0 -11 0.77 0.96
0 0 -12 374.69 14.53
0 0 -12 392.53 18.71
0 0 -12 362.27 15.93
0 0 12 362.90 16.48
0 0 -12 341.12 12.89
0 0 -13 10.26 2.24
0 0 -13 21.47 3.53
0 0 -13 22.78 4.58
0 0 -14 417.12 13.30
0 0 -14 453.71 15.48
0 0 -15 0.21 0.53
0 0 -16 681.02 15.92
0 0 17 1.15 1.05
0 0 -17 1.11 0.68
0 0 -17 1.19 0.69
0 0 -17 1.27 0.76
0 0 17 0.54 0.61
0 0 18 7.73 1.14
0 0 18 8.01 1.21
0 0 -18 6.80 1.03
0 0 -18 6.92 1.11
0 1 0 7.57 0.65
0 1 -1 664.67 6.74
0 -1 -1 657.92 6.58
0 1 -2 1887.70 16.26
0 -1 -2 1866.78 15.80
0 -1 3 2.07 0.68
0 1 3 0.31 0.62
0 -1 -3 1.57 0.72
0 1 -3 1.63 0.70
0 1 4 749.08 14.57
0 -1 4 782.22 12.84
0 1 -4 770.64 14.53
0 -1 -4 761.29 14.19
0 -1 -5 242.51 9.49
0 -1 5 236.73 8.05
0 1 5 242.72 9.19
0 -1 -5 243.44 9.01
0 1 -5 253.85 9.33
0 -1 -6 42.20 4.35
0 -1 -6 36.53 3.90
0 1 -6 39.06 4.07
0 1 6 31.29 3.70
0 -1 6 37.08 3.58
0 -1 -7 9.56 2.17
0 1 -7 7.73 2.02
0 -1 7 8.89 1.97
0 1 7 6.97 1.99
0 1 -8 531.18 14.13
0 -1 -8 541.56 14.17
0 -1 -8 558.50 17.92
0 1 -8 554.26 18.03
0 1 8 530.83 17.37
0 -1 8 554.98 16.09
0 1 -9 354.69 12.48
0 -1 -9 352.27 12.32
0 -1 -9 346.38 15.26
0 1 -9 358.90 15.70
0 1 9 329.58 14.56
0 -1 9 329.93 13.33
0 -1 -10 21.33 3.34
0 1 -10 23.16 3.43
0 -1 10 24.13 3.84
0 1 10 22.27 4.11
0 1 -10 22.36 4.15
0 -1 -10 18.43 3.78
0 -1 -11 387.41 14.23
0 1 -11 383.11 14.25
0 -1 -11 372.71 17.77
0 1 -11 389.26 18.05
0 1 11 362.83 17.15
0 1 -11 375.45 15.77
0 1 -12 1207.56 29.11
0 -1 -12 1206.93 29.10
0 1 -12 1158.62 23.27
0 -1 -12 1152.00 24.20
0 1 -12 1267.76 26.54
0 -1 -12 1236.87 26.17
0 -1 -12 1189.69 26.49
0 1 12 1188.66 31.49
0 -1 -12 1184.78 32.42
0 1 -12 1208.88 32.87
0 -1 -13 23.84 3.47
0 1 -13 24.47 3.38
0 -1 -13 25.50 3.79
0 -1 -13 27.16 3.92
0 1 -13 26.16 3.89
0 1 -13 22.70 4.11
0 1 -14 449.24 15.35
0 -1 -14 432.82 15.03
0 1 -14 443.90 17.04
0 1 -15 149.18 8.31
0 -1 -15 156.54 8.50
0 1 -16 60.15 4.70
0 -1 -16 66.49 4.92
0 1 16 66.54 5.53
0 -1 17 56.47 4.11
0 1 17 53.55 4.09
0 1 17 89.28 5.21
0 1 17 89.80 5.28
0 -1 17 85.66 5.19
0 -1 -17 73.68 4.36
0 1 -17 70.10 4.27
0 -1 -17 75.38 4.70
0 1 -17 79.69 4.86
0 -1 -17 74.16 4.38
0 1 18 95.33 3.56
0 -1 18 111.37 4.37
0 -1 18 105.92 4.04
0 1 18 95.90 3.61
0 1 -18 109.84 4.06
0 -1 -18 107.32 4.02
0 1 -18 106.80 4.02
0 2 0 1927.24 14.19
0 2 1 3461.29 23.83
0 -2 -1 3433.37 13.73
0 2 -1 3398.52 14.04
0 -2 -1 3427.21 23.29
0 2 2 64.59 3.83
0 -2 -2 67.65 3.62
0 2 -2 72.27 3.14
0 -2 -2 68.13 2.97
0 -2 -3 5023.95 34.93
0 2 -3 5044.45 32.78
0 -2 -3 5068.77 31.64
0 -2 -4 178.50 7.42
0 -2 4 176.18 5.45
0 -2 -4 181.30 6.95
0 2 -4 183.75 7.23
0 -2 -5 1.21 0.86
0 2 5 2.65 1.28
0 -2 5 4.01 1.05
0 2 -5 1.85 0.90
0 -2 -5 2.04 0.90
0 -2 -6 65.09 5.46
0 -2 6 52.15 4.09
0 2 6 49.51 4.94
0 -2 -6 61.48 5.06
0 2 -6 53.85 4.85
0 -2 -7 170.90 9.60
0 2 -7 159.78 9.14
0 -2 -7 163.61 9.04
0 -2 7 172.57 7.95
0 2 7 164.72 9.55
0 -2 -8 257.84 12.59
0 2 8 247.50 12.54
0 -2 8 262.02 10.44
0 2 -8 248.75 12.33
0 -2 -8 229.86 11.65
0 -2 -8 236.96 9.41
0 2 -8 244.70 9.94
0 2 9 112.47 8.98
0 2 -9 132.14 9.62
0 -2 -9 116.92 8.90
0 -2 -9 117.04 7.10
0 2 -9 129.66 7.65
0 2 10 291.82 15.29
0 2 -10 275.04 11.80
0 -2 -10 299.44 11.91
0 -2 -10 286.25 14.72
0 2 -10 305.86 15.49
0 2 11 179.70 12.45
0 2 -11 170.20 12.07
0 -2 -11 161.62 11.59
0 2 -11 172.02 9.56
0 -2 -11 165.22 10.40
0 -2 -11 176.23 9.55
0 2 -11 159.98 9.99
0 2 -11 166.97 10.64
0 2 -12 54.61 6.27
0 2 -12 56.47 7.14
0 -2 -12 64.88 7.49
0 2 12 67.22 7.81
0 2 -12 57.41 5.71
0 -2 -12 50.88 5.81
0 -2 -12 68.57 6.13
0 -2 -12 54.13 5.48
0 2 -13 1664.44 34.25
0 2 -13 1621.03 26.57
0 -2 -13 1689.24 29.96
0 -2 -13 1734.59 32.31
0 2 -13 1723.82 30.71
0 2 -14 18.54 3.59
0 2 -14 20.14 3.28
0 -2 -14 20.01 3.31
0 -2 -14 20.24 3.19
0 2 14 16.10 3.44
0 -2 -15 80.19 5.90
0 2 -15 77.12 5.83
0 2 15 76.09 6.65
0 2 -15 65.60 6.13
0 2 16 88.62 6.10
0 2 16 91.18 6.30
0 -2 -16 80.15 5.57
0 2 -16 82.92 5.66
0 -2 -16 78.72 5.13
0 2 -16 79.66 5.19
0 -2 -16 77.51 5.10
0 -2 -17 102.28 4.35
0 2 17 124.23 5.62
0 2 17 127.67 5.87
0 2 -17 114.53 5.38
0 -2 -17 121.69 5.53
0 2 -17 112.95 5.06
0 -2 -17 108.10 4.89
0 -2 17 79.40 4.43
0 2 17 74.07 4.39
0 -2 18 1.62 0.53
0 -3 0 0.65 0.52
0 3 0 3.35 0.80
0 -3 -1 4864.02 33.88
0 3 1 4837.19 32.98
0 -3 -2 179.94 4.41
0 3 -2 169.37 4.47
0 3 2 172.40 7.11
0 -3 -3 859.38 15.96
0 -3 -3 893.30 12.93
0 3 -3 894.82 13.66
0 3 3 869.84 17.45
0 -3 -4 33.52 3.40
0 -3 -4 36.74 3.14
0 3 -4 37.20 3.34
0 3 4 37.71 3.98
0 -3 -5 492.50 14.27
0 3 -5 492.77 13.69
0 -3 -5 530.57 13.49
0 3 5 492.14 15.50
0 -3 -6 14.57 2.75
0 3 -6 14.36 2.64
0 -3 -6 16.15 2.64
0 -3 -7 97.51 7.41
0 -3 -7 108.31 7.40
0 3 -7 102.71 7.57
0 -3 -8 49.89 5.49
0 3 -8 51.79 5.80
0 -3 -8 50.92 5.66
0 3 -8 50.06 4.55
0 -3 -8 53.77 4.51
0 3 8 55.80 6.48
0 3 -9 695.28 17.97
0 -3 -9 696.09 17.19
0 3 -9 707.21 22.50
0 -3 -9 691.21 21.59
0 3 9 732.19 24.26
0 -3 -10 50.76 4.93
0 3 -10 55.36 5.31
0 3 10 59.76 7.37
0 3 -10 65.39 7.19
0 -3 -10 57.76 6.63
0 3 -11 1391.91 30.66
0 3 11 1356.02 32.86
0 -3 -11 1372.77 33.16
0 3 -11 1368.36 34.00
0 3 11 1432.55 36.68
0 -3 -11 1303.45 25.80
0 -3 -11 1430.37 30.97
0 -3 -11 1469.56 27.00
0 3 -11 1470.31 28.02
0 3 -11 1403.44 30.92
0 3 -11 1366.49 29.76
0 3 12 39.88 5.83
0 -3 -12 36.55 5.56
0 3 -12 44.22 6.31
0 -3 -12 43.62 6.70
0 3 -12 42.80 6.78
0 3 -12 45.24 5.52
0 3 -12 49.91 5.95
0 3 12 48.34 6.87
0 -3 -12 47.99 4.90
0 3 -12 47.56 5.19
0 -3 -12 47.87 5.70
0 -3 -12 44.43 4.82
0 3 -13 81.39 7.56
0 3 -13 76.68 6.37
0 -3 -13 88.86 6.65
0 -3 -13 66.38 5.52
0 3 13 79.29 7.68
0 -3 -14 11.92 2.65
0 -3 -14 9.26 2.11
0 3 -14 5.60 1.70
0 3 14 6.17 2.20
0 3 -14 10.17 2.69
0 3 -15 685.48 18.97
0 -3 -15 637.90 15.30
0 3 -15 619.31 15.31
0 -3 -15 647.87 16.69
0 -3 -15 602.81 14.63
0 3 15 660.40 17.85
0 3 15 658.03 18.53
0 3 -16 6.67 1.41
0 3 16 7.64 1.73
0 3 16 5.78 1.60
0 -3 16 3.04 1.08
0 -3 -16 5.92 1.40
0 3 17 81.95 3.58
0 -3 -17 83.73 3.72
0 3 17 94.08 4.43
0 4 0 2082.41 21.62
0 -4 0 2114.43 26.39
0 4 1 502.07 12.26
0 4 -1 475.85 8.11
0 -4 -1 509.60 12.76
0 4 2 605.60 14.75
0 -4 -2 603.55 14.33
0 4 3 993.37 20.70
0 4 -3 899.37 12.19
0 -4 -3 919.33 11.71
0 -4 -3 1016.88 19.27
0 4 -3 946.15 14.01
0 -4 -3 934.41 12.84
0 4 4 163.23 9.08
0 4 -4 160.52 6.60
0 -4 -4 156.22 6.06
0 -4 -4 156.80 7.97
0 4 5 165.12 9.80
0 4 -5 155.37 7.63
0 -4 -5 152.25 7.05
0 -4 -5 164.22 8.73
0 4 6 247.49 12.89
0 4 -6 210.37 10.03
0 -4 -6 231.85 9.76
0 -4 -6 231.60 11.21
0 4 7 1.35 1.38
0 -4 -7 2.78 1.38
0 -4 -7 5.74 1.75
0 4 -7 5.23 1.77
0 -4 -8 204.65 11.76
0 -4 -8 203.44 8.68
0 4 -8 200.38 11.33
0 -4 -8 197.37 10.64
0 -4 -9 386.69 17.15
0 4 -9 413.88 13.85
0 -4 -9 384.32 12.59
0 -4 -9 393.60 16.07
0 4 -9 363.13 16.21
0 4 -10 458.05 17.60
0 4 10 444.95 19.38
0 4 -10 450.29 18.82
0 -4 -10 457.79 18.12
0 4 -10 458.08 17.57
0 4 -10 457.74 16.98
0 -4 -10 432.70 15.57
0 4 10 482.89 21.56
0 -4 -10 477.21 18.17
0 4 -10 452.21 15.01
0 -4 -10 472.47 14.67
0 4 11 5.09 2.49
0 4 -11 4.25 1.85
0 4 11 5.99 2.41
0 -4 -11 7.34 2.41
0 4 -11 7.58 2.04
0 -4 -11 7.56 2.01
0 4 -11 6.91 2.73
0 -4 -11 7.25 2.07
0 4 -11 9.86 2.70
0 -4 -11 4.51 2.02
0 -4 -12 112.38 8.92
0 4 -12 102.29 7.29
0 -4 -12 111.17 7.19
0 4 -12 104.97 8.30
0 4 12 105.01 9.23
0 4 12 108.46 8.83
0 4 -12 119.69 8.64
0 -4 -12 98.37 7.11
0 -4 -13 771.37 22.29
0 4 -13 771.79 18.89
0 -4 -13 748.69 17.97
0 -4 -13 710.53 17.59
0 4 -13 810.44 21.61
0 4 13 740.61 22.99
0 4 13 798.87 22.40
0 4 -14 163.51 9.75
0 -4 -14 134.70 7.61
0 4 14 166.87 9.31
0 4 14 154.18 9.71
0 -4 -14 157.72 9.23
0 4 -14 142.24 7.49
0 -4 15 2.73 1.02
0 -4 -15 5.16 1.58
0 4 -15 4.20 1.54
0 4 -15 1.87 0.86
0 -4 -15 2.34 0.99
0 4 15 3.77 1.42
0 4 15 5.62 1.80
0 -4 -16 216.76 6.22
0 4 16 248.12 8.50
0 -4 -17 84.93 3.90
0 -5 0 0.20 0.57
0 5 0 1.56 0.73
0 5 1 105.73 6.14
0 -5 1 106.38 6.92
0 -5 -1 105.39 6.74
0 5 2 3781.24 40.78
0 -5 -2 3728.87 39.99
0 5 3 124.72 8.13
0 -5 -3 130.77 7.78
0 5 4 458.47 16.69
0 -5 -4 443.12 14.78
0 5 5 138.01 9.77
0 -5 -5 127.97 8.31
0 5 6 22.17 4.24
0 -5 -6 16.26 3.15
0 5 7 212.55 13.39
0 -5 -7 221.47 12.11
0 5 8 422.63 19.74
0 -5 -8 385.98 16.73
0 5 -9 37.75 5.25
0 5 9 47.21 6.58
0 -5 9 50.48 4.98
0 5 -9 30.36 3.73
0 5 -9 45.44 5.56
0 5 -9 49.15 5.60
0 5 9 47.14 6.94
0 -5 -9 47.03 6.10
0 -5 -9 40.06 5.05
0 -5 -10 2.31 1.57
0 5 -10 1.77 1.20
0 -5 -10 6.88 2.21
0 5 -10 0.64 1.02
0 5 -10 1.30 1.48
0 5 10 2.81 1.92
0 5 -11 124.87 8.92
0 5 -11 130.31 9.68
0 -5 -11 115.16 8.14
0 5 -11 121.78 9.25
0 5 11 122.05 10.09
0 5 -12 805.75 23.57
0 5 12 773.57 24.22
0 5 -12 785.02 22.64
0 5 -12 816.30 19.38
0 -5 -12 783.15 19.93
0 5 13 1.49 1.54
0 5 -13 2.37 1.36
0 -5 -13 5.87 2.05
0 5 14 600.89 17.57
0 -5 -14 627.53 17.80
0 -5 -15 9.14 2.04
0 5 15 8.71 1.84
0 5 16 21.51 1.92
0 -6 0 2759.92 39.04
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-7 -3 -1 133.65 7.99
-7 -3 -1 130.82 7.32
-7 3 -1 123.54 7.44
-7 -3 -1 134.23 7.98
-7 3 -1 124.86 8.01
-7 3 -1 140.21 8.22
-7 -3 -2 35.87 4.45
-7 -3 -2 37.32 4.04
-7 3 -2 37.30 4.69
-7 -3 -2 38.00 4.31
-7 -3 -2 39.59 4.18
-7 -3 -2 39.41 3.97
-7 3 -2 37.77 4.03
-7 3 -2 42.36 4.32
-7 -3 -2 35.84 4.04
-7 3 -2 36.32 4.26
-7 3 -3 128.41 7.63
-7 -3 -3 112.01 6.22
-7 -3 -3 128.63 7.37
-7 -3 -3 127.45 6.78
-7 3 -3 118.47 6.80
-7 3 -3 120.75 8.10
-7 -3 -3 122.98 6.72
-7 -3 -4 49.47 4.46
-7 3 -4 45.18 4.00
-7 -3 -4 48.27 4.73
-7 -3 -4 37.78 3.62
-7 -3 -5 224.52 9.40
-7 -3 -5 256.20 9.55
-7 -3 -5 250.01 8.95
-7 -3 -5 243.61 9.14
-7 -3 -6 56.04 4.28
-7 -3 -6 58.80 4.14
-7 -3 -6 55.08 3.93
-7 -3 -7 1.91 0.83
-7 -3 -7 2.30 0.84
-7 -3 -8 16.16 1.79
-7 4 9 1.26 0.55
-7 4 8 2.44 0.93
-7 4 8 3.62 0.95
-7 4 7 185.85 7.12
-7 4 7 180.85 6.62
-7 4 7 179.47 7.98
-7 4 6 237.22 10.00
-7 4 6 242.08 8.93
-7 4 6 203.88 6.60
-7 -4 6 214.70 6.59
-7 4 6 213.61 7.21
-7 4 6 228.71 8.60
-7 4 5 14.36 2.20
-7 4 5 14.19 2.71
-7 -4 5 13.95 1.94
-7 4 5 14.65 2.04
-7 -4 5 13.55 2.03
-7 4 5 14.78 2.64
-7 4 5 18.68 2.68
-7 4 4 152.56 7.75
-7 -4 4 151.24 7.17
-7 4 4 152.23 8.78
-7 -4 4 146.56 7.04
-7 4 4 129.56 6.29
-7 4 4 148.13 8.25
-7 4 4 135.77 6.90
-7 4 3 564.03 15.16
-7 -4 3 582.16 14.80
-7 4 3 554.58 17.06
-7 -4 3 520.11 11.50
-7 -4 3 585.76 15.27
-7 4 3 536.99 13.35
-7 4 3 585.64 16.85
-7 4 3 539.55 14.20
-7 4 2 182.45 8.74
-7 -4 2 178.11 8.53
-7 4 2 172.46 9.68
-7 -4 2 176.02 7.53
-7 -4 2 177.90 8.98
-7 4 2 170.91 7.68
-7 4 2 191.96 9.77
-7 4 2 166.41 8.10
-7 -4 1 5.18 1.65
-7 4 1 2.39 1.15
-7 -4 1 7.41 2.03
-7 4 1 6.24 2.03
-7 4 1 4.57 1.49
-7 4 1 7.46 2.00
-7 -4 1 4.81 1.75
-7 4 0 339.74 13.62
-7 -4 0 323.84 11.24
-7 -4 0 327.24 12.56
-7 4 0 311.01 10.30
-7 4 0 341.99 12.74
-7 4 0 306.12 10.98
-7 -4 -1 88.49 6.58
-7 -4 -1 87.56 5.92
-7 4 -1 90.01 6.93
-7 -4 -1 83.13 5.82
-7 4 -1 77.37 5.05
-7 4 -1 74.59 5.36
-7 4 -1 82.22 6.08
-7 -4 -2 40.46 4.37
-7 -4 -2 34.39 3.76
-7 -4 -2 33.78 3.58
-7 4 -2 32.55 3.17
-7 -4 -2 37.43 3.75
-7 4 -2 34.50 4.23
-7 -4 -3 0.34 0.88
-7 -4 -3 0.31 0.60
-7 4 -3 0.62 0.66
-7 -4 -3 1.44 0.85
-7 -4 -4 2.50 1.12
-7 -4 -4 0.68 0.78
-7 -4 -4 1.38 0.75
-7 -4 -5 14.04 2.05
-7 -4 -5 10.82 1.90
-7 -4 -5 12.68 1.76
-7 -4 -5 13.63 2.05
-7 -4 -6 1.58 0.70
-7 -4 -6 3.67 1.03
-7 -4 -6 1.40 0.71
-7 -4 -7 109.20 4.09
-7 5 8 84.08 3.25
-7 5 7 14.09 1.77
-7 5 7 16.25 1.84
-7 5 6 0.65 0.70
-7 5 5 74.81 4.68
-7 5 5 70.25 4.90
-7 -5 5 61.66 3.38
-7 -5 5 64.53 3.55
-7 -5 4 342.69 9.28
-7 5 4 348.29 11.06
-7 5 4 337.08 11.30
-7 5 4 323.85 10.35
-7 -5 4 334.81 9.47
-7 5 3 3.91 1.47
-7 -5 3 3.66 1.28
-7 5 3 2.35 1.30
-7 5 3 4.18 1.50
-7 -5 3 3.49 1.19
-7 5 2 516.02 14.74
-7 -5 2 486.40 10.32
-7 -5 2 552.37 13.41
-7 5 2 561.65 15.15
-7 5 2 526.03 13.87
-7 -5 2 543.58 14.12
-7 -5 1 22.89 2.56
-7 5 1 25.06 3.43
-7 5 1 30.92 3.68
-7 -5 1 21.93 3.03
-7 -5 1 24.88 3.03
-7 -5 0 156.93 7.93
-7 5 0 158.86 8.25
-7 -5 0 148.29 6.69
-7 -5 -1 1.14 0.79
-7 -5 -1 1.42 0.92
-7 -5 -1 1.33 0.97
-7 5 -1 -0.37 0.84
-7 -5 -2 65.88 4.53
-7 -5 -2 68.05 4.48
-7 -5 -3 88.24 5.43
-7 -5 -3 94.69 5.23
-7 -5 -4 3.25 1.00
-7 -5 -4 3.06 0.92
-7 -5 -5 13.16 1.70
-7 -5 -5 12.98 1.67
-7 -5 -6 125.03 4.13
-7 6 6 233.02 5.86
-7 6 5 15.28 1.82
-7 -6 4 258.67 6.67
-7 -6 4 269.43 6.25
-7 -6 3 163.32 6.18
-7 -6 3 160.67 5.63
-7 -6 2 263.14 8.41
-7 -6 2 264.06 7.76
-7 -6 1 16.35 2.13
-7 -6 1 14.71 1.53
-7 -6 1 14.56 2.16
-7 -6 0 259.01 7.05
-7 -6 0 289.21 9.18
-7 -6 -1 1.13 0.64
-7 -6 -2 11.52 1.60
-7 -6 -2 12.73 1.69
-7 -6 -2 10.83 1.71
-7 -6 -3 19.10 1.95
-7 -6 -3 20.81 2.13
-7 -6 -4 3.30 0.78
-7 -7 2 98.50 3.69
-7 -7 1 162.07 4.53
-7 -7 1 167.55 5.14
-7 -7 0 74.08 3.13
-7 -7 -1 47.88 2.58
-8 0 6 414.97 8.89
-8 0 6 426.54 8.48
-8 0 5 0.57 0.58
-8 0 5 0.10 0.50
-8 0 5 -0.11 0.58
-8 0 4 4.29 1.09
-8 0 4 4.37 1.20
-8 0 4 5.49 1.26
-8 0 4 5.17 1.24
-8 0 3 0.14 0.67
-8 0 3 0.13 0.65
-8 0 3 -0.12 0.54
-8 0 2 3.38 1.23
-8 0 2 2.22 0.97
-8 0 1 0.30 0.71
-8 0 1 2.17 0.98
-8 0 1 0.79 0.68
-8 0 0 235.60 8.16
-8 0 0 246.54 8.96
-8 0 0 241.52 8.30
-8 0 -1 -0.86 0.79
-8 0 -1 0.14 0.78
-8 0 -2 4.50 1.24
-8 0 -3 0.20 0.57
-8 -1 6 12.79 1.41
-8 1 6 14.89 1.56
-8 -1 6 10.34 1.34
-8 -1 6 16.93 1.71
-8 1 6 12.62 1.55
-8 -1 5 151.34 5.74
-8 1 5 152.09 5.91
-8 -1 5 154.83 5.46
-8 1 5 148.99 5.48
-8 -1 4 86.21 4.44
-8 1 4 87.19 4.57
-8 1 4 87.85 4.61
-8 -1 4 84.32 4.39
-8 -1 4 93.03 4.88
-8 1 4 85.07 4.82
-8 1 3 0.79 0.63
-8 1 3 0.89 0.71
-8 -1 3 0.26 0.62
-8 1 3 0.40 0.64
-8 1 3 0.49 0.64
-8 -1 3 1.40 0.87
-8 -1 3 0.12 0.50
-8 1 3 0.48 0.64
-8 1 2 1.77 0.90
-8 -1 2 2.04 0.94
-8 1 2 1.98 0.91
-8 -1 2 1.64 0.93
-8 -1 2 3.51 1.09
-8 1 2 1.87 0.82
-8 -1 1 14.83 1.86
-8 -1 1 25.28 2.64
-8 1 1 21.24 2.47
-8 1 1 21.84 2.62
-8 1 1 19.36 2.49
-8 -1 1 22.19 2.64
-8 1 1 21.40 2.74
-8 1 0 1.79 0.93
-8 -1 0 3.55 1.16
-8 1 0 0.99 0.81
-8 1 0 0.98 0.79
-8 -1 0 2.20 0.98
-8 -1 0 0.81 0.62
-8 -1 0 1.68 0.77
-8 1 0 1.85 0.83
-8 -1 0 1.32 1.14
-8 -1 -1 27.01 2.74
-8 -1 -1 25.99 2.64
-8 1 -1 27.98 2.77
-8 -1 -1 29.60 2.72
-8 -1 -1 31.86 3.10
-8 1 -1 31.71 3.13
-8 -1 -1 27.18 2.84
-8 -1 -2 507.77 11.42
-8 -1 -2 512.27 10.84
-8 1 -2 517.25 11.01
-8 -1 -2 521.07 11.31
-8 -1 -3 33.64 2.62
-8 1 -3 33.49 2.66
-8 2 6 98.63 3.50
-8 2 5 39.57 2.41
-8 2 5 46.17 3.10
-8 2 5 40.95 2.66
-8 2 4 1.58 0.78
-8 2 4 0.57 0.52
-8 -2 4 1.65 0.69
-8 2 4 0.75 0.53
-8 2 3 32.05 2.81
-8 2 3 29.40 2.54
-8 2 3 30.78 3.01
-8 -2 3 30.59 2.67
-8 2 3 32.60 2.81
-8 2 2 3.88 1.02
-8 2 2 3.91 1.21
-8 2 2 4.46 1.14
-8 -2 2 4.33 1.20
-8 -2 2 2.28 0.64
-8 -2 2 3.84 1.01
-8 2 2 2.05 0.83
-8 -2 1 10.74 1.56
-8 -2 1 11.79 1.62
-8 2 1 13.78 1.84
-8 -2 1 12.60 1.85
-8 2 1 13.78 2.13
-8 2 1 11.15 1.79
-8 2 0 37.27 3.17
-8 -2 0 33.62 2.88
-8 -2 0 37.06 2.81
-8 2 0 40.81 3.03
-8 -2 0 40.08 3.16
-8 2 0 36.60 3.38
-8 -2 0 33.20 2.91
-8 2 -1 208.46 6.57
-8 -2 -1 198.77 6.96
-8 -2 -1 185.67 6.66
-8 -2 -1 198.59 6.45
-8 -2 -2 0.58 0.67
-8 2 -2 1.19 0.66
-8 -2 -2 2.27 0.87
-8 -2 -3 319.66 8.21
-8 -2 -4 13.12 1.44
-8 3 5 158.46 4.40
-8 -3 4 0.85 0.44
-8 3 4 0.82 0.59
-8 3 4 0.77 0.47
-8 -3 3 26.86 2.19
-8 3 3 32.00 2.79
-8 -3 2 20.91 2.09
-8 3 2 18.73 2.03
-8 3 2 24.04 2.49
-8 -3 1 40.22 2.68
-8 3 1 58.32 3.96
-8 -3 0 20.31 1.91
-8 -3 0 17.71 1.93
-8 -3 0 23.48 2.18
-8 -3 -1 129.03 4.77
-8 -3 -1 125.28 5.00
-8 -3 -1 128.20 4.61
-8 -3 -2 2.49 0.84
-8 -3 -2 2.38 0.79
-8 -3 -3 159.26 4.58
-8 -3 -3 146.75 4.70
-8 -4 2 9.12 1.11
-8 -4 0 32.96 2.06
0 0 0 0.00 0.00
TITL G-37_g in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 6.624253 9.957379 14.380401 90.0000 92.5199 90.0000
ZERR 4.00 0.000067 0.000115 0.000164 0.0000 0.0010 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H O Br
UNIT 36.00 32.00 4.00 8.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.12 0.16 0.22
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 24932
_shelx_res_file
;
TITL g-37_g_a.res in P2(1)/c
g-37_g.res
created by SHELXL-2018/3 at 16:45:29 on 08-Apr-2024
REM Old TITL G-37_g in P2(1)/c
REM SHELXT solution in P2(1)/c
REM R1 0.067, Rweak 0.015, Alpha 0.021, Orientation as input
REM Formula found by SHELXT: C9 O Br2
CELL 1.54184 6.6243 9.9574 14.3804 90 92.52 90
ZERR 4 0.0001 0.0001 0.0002 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Br O
UNIT 36 32 8 4
L.S. 11 0 0
PLAN 6
SIZE 0.12 0.16 0.22
TEMP -173
CONF
BOND $H
list 4
MORE -1
fmap 2 53
acta
REM
REM
REM
WGHT 0.035300 1.840700
EXTI 0.001427
FVAR 0.40981
BR1 3 1.236955 0.667093 0.634889 11.00000 0.01651 0.02134 =
0.02127 0.00094 0.00428 -0.00045
BR2 3 0.777640 0.646438 0.559577 11.00000 0.02045 0.03458 =
0.02068 -0.00414 -0.00073 -0.00176
O2 4 0.967556 0.831651 0.753851 11.00000 0.02439 0.02008 =
0.03143 -0.00602 0.00952 -0.00648
C1 1 0.965091 0.626924 0.667616 11.00000 0.01362 0.01932 =
0.01789 0.00027 0.00251 -0.00026
AFIX 13
H1 2 0.959154 0.532581 0.691175 11.00000 -1.20000
AFIX 0
C2 1 0.889284 0.722852 0.742018 11.00000 0.01610 0.01524 =
0.01756 0.00135 0.00153 -0.00020
C3 1 0.711286 0.679058 0.793725 11.00000 0.01643 0.01770 =
0.02033 0.00065 0.00102 -0.00015
C4 1 0.598670 0.778375 0.836594 11.00000 0.01900 0.01685 =
0.01979 0.00009 -0.00014 -0.00052
AFIX 43
H4 2 0.639502 0.869684 0.833713 11.00000 -1.20000
AFIX 0
C5 1 0.427329 0.743768 0.883349 11.00000 0.02011 0.02185 =
0.01675 -0.00313 0.00216 0.00455
AFIX 43
H5 2 0.350118 0.812055 0.911211 11.00000 -1.20000
AFIX 0
C6 1 0.366889 0.609712 0.889972 11.00000 0.01763 0.02478 =
0.01317 -0.00009 0.00135 -0.00047
C7 1 0.484947 0.511085 0.849885 11.00000 0.01816 0.01930 =
0.02103 0.00076 0.00069 -0.00107
AFIX 43
H7 2 0.449098 0.419262 0.856196 11.00000 -1.20000
AFIX 0
C8 1 0.653841 0.544702 0.800946 11.00000 0.01874 0.01773 =
0.01956 0.00081 0.00303 0.00055
AFIX 43
H8 2 0.730070 0.476472 0.772465 11.00000 -1.20000
AFIX 0
C9 1 0.178699 0.570698 0.938617 11.00000 0.01988 0.02866 =
0.02276 -0.00014 0.00534 -0.00247
AFIX 137
H9A 2 0.216416 0.531296 0.999369 11.00000 -1.50000
H9B 2 0.102049 0.504843 0.900725 11.00000 -1.50000
H9C 2 0.095251 0.650586 0.947391 11.00000 -1.50000
AFIX 0
HKLF 4
REM g-37_g_a.res in P2(1)/c
REM wR2 = 0.0705, GooF = S = 1.075, Restrained GooF = 1.075 for all data
REM R1 = 0.0268 for 2046 Fo > 4sig(Fo) and 0.0274 for all 2075 data
REM 111 parameters refined using 0 restraints
END
WGHT 0.0354 1.8245
REM Highest difference peak 0.613, deepest hole -0.513, 1-sigma level 0.106
Q1 1 0.8030 0.5732 0.5696 11.00000 0.05 0.61
Q2 1 1.2465 0.7653 0.6417 11.00000 0.05 0.56
Q3 1 0.4965 0.7626 0.8420 11.00000 0.05 0.46
Q4 1 1.4036 0.6551 0.6624 11.00000 0.05 0.44
Q5 1 1.2584 0.5678 0.6559 11.00000 0.05 0.44
Q6 1 0.7361 0.7571 0.5364 11.00000 0.05 0.44
;
_shelx_res_checksum 28516
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br Br1 1.23695(4) 0.66709(3) 0.63489(2) 0.01960(11) Uani d 1 . .
Br Br2 0.77764(4) 0.64644(3) 0.55958(2) 0.02528(12) Uani d 1 . .
O O2 0.9676(3) 0.8317(2) 0.75385(16) 0.0251(4) Uani d 1 . .
C C1 0.9651(4) 0.6269(3) 0.66762(18) 0.0169(5) Uani d 1 . .
H H1 0.959154 0.532581 0.691175 0.020 Uiso calc 1 . .
C C2 0.8893(4) 0.7229(3) 0.74202(18) 0.0163(5) Uani d 1 . .
C C3 0.7113(4) 0.6791(3) 0.79372(19) 0.0181(5) Uani d 1 . .
C C4 0.5987(4) 0.7784(3) 0.83659(18) 0.0186(5) Uani d 1 . .
H H4 0.639502 0.869684 0.833713 0.022 Uiso calc 1 . .
C C5 0.4273(4) 0.7438(3) 0.88335(18) 0.0195(5) Uani d 1 . .
H H5 0.350118 0.812055 0.911211 0.023 Uiso calc 1 . .
C C6 0.3669(4) 0.6097(3) 0.88997(18) 0.0185(5) Uani d 1 . .
C C7 0.4849(4) 0.5111(3) 0.84988(19) 0.0195(5) Uani d 1 . .
H H7 0.449098 0.419262 0.856196 0.023 Uiso calc 1 . .
C C8 0.6538(4) 0.5447(3) 0.80095(18) 0.0186(5) Uani d 1 . .
H H8 0.730070 0.476472 0.772465 0.022 Uiso calc 1 . .
C C9 0.1787(4) 0.5707(3) 0.9386(2) 0.0236(6) Uani d 1 . .
H H9A 0.216416 0.531296 0.999369 0.035 Uiso calc 1 . .
H H9B 0.102049 0.504843 0.900725 0.035 Uiso calc 1 . .
H H9C 0.095251 0.650586 0.947391 0.035 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 0.01651(16) 0.02134(17) 0.02127(17) -0.00045(9) 0.00428(10) 0.00094(10)
Br2 0.02045(17) 0.03458(19) 0.02068(17) -0.00176(11) -0.00073(11) -0.00414(11)
O2 0.0244(10) 0.0201(10) 0.0314(11) -0.0065(8) 0.0095(8) -0.0060(8)
C1 0.0136(11) 0.0193(12) 0.0179(12) -0.0003(9) 0.0025(9) 0.0003(10)
C2 0.0161(11) 0.0152(12) 0.0176(11) -0.0002(9) 0.0015(9) 0.0014(9)
C3 0.0164(12) 0.0177(12) 0.0203(12) -0.0002(10) 0.0010(10) 0.0007(10)
C4 0.0190(12) 0.0169(12) 0.0198(12) -0.0005(9) -0.0001(9) 0.0001(10)
C5 0.0201(12) 0.0218(13) 0.0167(11) 0.0045(10) 0.0022(9) -0.0031(10)
C6 0.0176(12) 0.0248(13) 0.0132(11) -0.0005(10) 0.0013(9) -0.0001(10)
C7 0.0182(12) 0.0193(12) 0.0210(12) -0.0011(10) 0.0007(10) 0.0008(10)
C8 0.0187(12) 0.0177(13) 0.0196(12) 0.0005(9) 0.0030(9) 0.0008(10)
C9 0.0199(12) 0.0287(15) 0.0228(13) -0.0025(11) 0.0053(10) -0.0001(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 0 0.0654
-1 1 0 0.0996
-1 -1 -1 0.0813
1 1 1 0.0813
1 -1 1 0.0723
-1 1 -1 0.0953
-1 -1 1 0.0808
1 1 -1 0.0740
0 0 1 0.0561
0 0 -1 0.0646
-1 1 1 0.0923
1 -1 -1 0.0760
0 -1 0 0.0917
0 1 0 0.1376
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
Br1 C1 Br2 . . 110.71(13) ?
Br1 C1 H1 . . 109.2 ?
Br2 C1 H1 . . 109.2 ?
C2 C1 Br1 . . 112.31(18) ?
C2 C1 Br2 . . 106.03(17) ?
C2 C1 H1 . . 109.2 ?
O2 C2 C1 . . 120.3(2) ?
O2 C2 C3 . . 122.5(2) ?
C3 C2 C1 . . 117.2(2) ?
C4 C3 C2 . . 117.6(2) ?
C8 C3 C2 . . 122.9(2) ?
C8 C3 C4 . . 119.5(2) ?
C3 C4 H4 . . 119.9 ?
C5 C4 C3 . . 120.1(3) ?
C5 C4 H4 . . 119.9 ?
C4 C5 H5 . . 119.6 ?
C4 C5 C6 . . 120.9(2) ?
C6 C5 H5 . . 119.6 ?
C5 C6 C9 . . 121.5(2) ?
C7 C6 C5 . . 118.4(2) ?
C7 C6 C9 . . 120.0(3) ?
C6 C7 H7 . . 119.4 ?
C8 C7 C6 . . 121.2(3) ?
C8 C7 H7 . . 119.4 ?
C3 C8 H8 . . 120.1 ?
C7 C8 C3 . . 119.8(3) ?
C7 C8 H8 . . 120.1 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
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 . 1.923(3) ?
Br2 C1 . 1.955(3) ?
O2 C2 . 1.210(3) ?
C1 H1 . 1.0000 ?
C1 C2 . 1.535(4) ?
C2 C3 . 1.487(4) ?
C3 C4 . 1.398(4) ?
C3 C8 . 1.396(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.388(4) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.398(4) ?
C6 C7 . 1.396(4) ?
C6 C9 . 1.507(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.389(4) ?
C8 H8 . 0.9500 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br1 O2 3.011(2) . . yes
C4 Br2 3.452(3) . 4_576 yes
C5 Br2 3.534(3) . 4_576 yes
C1 O2 3.173(4) . 2_746 yes
O2 H4 2.53 . . yes
H1 O2 2.20 . 2_746 yes
H8 O2 2.51 . 2_746 yes
C1 H8 2.67 . . yes
C8 H1 2.62 . . yes
H1 H8 2.03 . . yes
H5 H9C 2.40 . . yes
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
C1 H1 O2 2_746 1.00 2.20 3.173(4) 165 yes
C8 H8 O2 2_746 0.95 2.51 3.403(3) 157 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
Br1 C1 C2 O2 . . . . 21.6(3) ?
Br1 C1 C2 C3 . . . . -161.77(18) ?
Br2 C1 C2 O2 . . . . -99.5(3) ?
Br2 C1 C2 C3 . . . . 77.2(2) ?
O2 C2 C3 C4 . . . . 18.2(4) ?
O2 C2 C3 C8 . . . . -161.7(3) ?
C1 C2 C3 C4 . . . . -158.4(2) ?
C1 C2 C3 C8 . . . . 21.7(4) ?
C2 C3 C4 C5 . . . . 178.0(2) ?
C2 C3 C8 C7 . . . . -179.6(2) ?
C3 C4 C5 C6 . . . . 1.3(4) ?
C4 C3 C8 C7 . . . . 0.5(4) ?
C4 C5 C6 C7 . . . . 1.1(4) ?
C4 C5 C6 C9 . . . . -178.6(2) ?
C5 C6 C7 C8 . . . . -2.8(4) ?
C6 C7 C8 C3 . . . . 2.0(4) ?
C8 C3 C4 C5 . . . . -2.1(4) ?
C9 C6 C7 C8 . . . . 177.0(2) ?