##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_database_code_depnum_ccdc_archive 'CCDC 1486568'
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2016-04-14
_journal_date_accepted     2016-06-17
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2016
_journal_volume     72
_journal_issue      7
_journal_page_first     1013
_journal_page_last     1016
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989016009919
_journal_coeditor_code     WM5286
_publ_contact_author_name     'Tamara Dordevic'
_publ_contact_author_address
;
Institut f\"ur Mineralogie und Kristallographie,
Universit\"at Wien, Althanstrasse 14, A-1090 Wien, Austria
;
_publ_contact_author_email     'tamara.djordjevic@univie.ac.at'
_publ_contact_author_fax     '(+43-1) 4277 - 9532'
_publ_contact_author_phone     '(+43-1) 4277 - 53239'
_publ_section_title
;
Crystal structure of the tetragonal polymorph of
bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Tamara \/Dor\/devi\'c' .
;
Institut f\"ur Mineralogie und Kristallographie, Universit\"at Wien,
Althanstrasse 14, A-1090 Vienna, Austria
;
    'Gerger, Sabrina' .
;
Institut f\"ur Mineralogie und Kristallographie, Universit\"at Wien,
Althanstrasse 14, A-1090 Vienna, Austria
;
    'Karanovi\'c, Ljiljana' .
;
Laboratory of Crystallography, Faculty of Mining and Geology,
\/Du\<sina 7, 11000 Belgrade, Serbia
;
_publ_section_synopsis
;
The title structure represents the tetragonal polymorph (the other known
structure being monoclinic) and is isotypic with its [<i>M</i>Br~4~] analogues
(<i>M</i> = Co, Ni, Zn).
;
_chemical_name_systematic
;
Bis(1-ethyl-3-methylimidazolium) tetrabromidocadmate(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C6 H11 N2 +), Br4 Cd 2-'
_chemical_formula_sum     'C12 H22 Br4 Cd N4'
_chemical_formula_iupac     '(C6 H11 N2)2 [Cd Br4]-'
_chemical_formula_weight     654.38
_chemical_melting_point     ?
_space_group_crystal_system     tetragonal
_space_group_name_H-M_alt     'I 41/a'
_space_group_name_Hall     '-I 4ad'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y+1/2, z'
    '-y+3/4, x+1/4, z+1/4'
    'y+1/4, -x+1/4, z+1/4'
    'x+1/2, y+1/2, z+1/2'
    '-x+1/2, -y+1, z+1/2'
    '-y+5/4, x+3/4, z+3/4'
    'y+3/4, -x+3/4, z+3/4'
    '-x, -y, -z'
    'x, y-1/2, -z'
    'y-3/4, -x-1/4, -z-1/4'
    '-y-1/4, x-1/4, -z-1/4'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y, -z+1/2'
    'y-1/4, -x+1/4, -z+1/4'
    '-y+1/4, x+1/4, -z+1/4'
_cell_length_a     14.691(2)
_cell_length_b     14.691(2)
_cell_length_c     20.075(4)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4332.8(12)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     18051
_cell_measurement_theta_min     5.64
_cell_measurement_theta_max     63.40
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'leaf-like'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.02
_exptl_crystal_size_min     0.01
_exptl_crystal_density_diffrn     2.006
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2480
_exptl_absorpt_coefficient_mu     8.385
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(<i>X-AREA</i> and <i>X-RED</i>; Stoe, 2013)
;
_exptl_absorpt_correction_T_min     0.3661
_exptl_absorpt_correction_T_max     0.9208
_exptl_special_details     ?
_diffrn_ambient_temperature     100
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'I\mS microfocus source'
_diffrn_radiation_monochromator     'plane graphite'
_diffrn_measurement_device_type     'Stoe StadiVari with pixel array detector'
_diffrn_measurement_method     '\f and \w scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     34206
_diffrn_reflns_av_R_equivalents     0.1024
_diffrn_reflns_av_sigmaI/netI     0.0499
_diffrn_reflns_theta_min     2.82
_diffrn_reflns_theta_max     29.57
_diffrn_reflns_theta_full     29.57
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     20
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_l_min     -27
_diffrn_reflns_limit_l_max     27
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     3016
_reflns_number_gt     2046
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0687
_refine_ls_R_factor_gt     0.0370
_refine_ls_wR_factor_gt     0.0670
_refine_ls_wR_factor_ref     0.0742
_refine_ls_goodness_of_fit_ref     0.963
_refine_ls_restrained_S_all     1.030
_refine_ls_number_reflns     3016
_refine_ls_number_parameters     94
_refine_ls_number_restraints     17
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.889
_refine_diff_density_min     -0.859
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
X-AREA (Stoe, 2013)
;
_computing_cell_refinement
;
X-AREA (Stoe, 2013)
;
_computing_data_reduction
;
X-RED (Stoe, 2013)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al</i>., 1999)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2000)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
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_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.0000 0.2500 0.1250 0.02409(13) Uani d S 1 4 . .
    Cd Cd2 0.0000 0.7500 0.3750 0.02503(13) Uani d S 1 4 . .
    Br Br1 0.00834(3) 0.39254(4) 0.05065(3) 0.04833(17) Uani d . 1 1 . .
    Br Br2 0.12129(4) 0.66831(3) 0.30377(3) 0.03715(13) Uani d . 1 1 . .
    N N1 0.3058(3) 0.5397(3) 0.2191(3) 0.0513(12) Uani d . 1 1 . .
    N N2 0.1979(3) 0.5755(3) 0.1517(3) 0.0505(12) Uani d . 1 1 . .
    C C1 0.2669(4) 0.6082(4) 0.1840(3) 0.0464(13) Uani d . 1 1 . .
    H H1 0.2864 0.6685 0.1832 0.056 Uiso calc R 1 1 . .
    C C2 0.2585(4) 0.4620(4) 0.2067(3) 0.0526(14) Uani d . 1 1 . .
    H H2 0.2708 0.4044 0.2237 0.063 Uiso calc R 1 1 . .
    C C3 0.1891(4) 0.4850(4) 0.1641(3) 0.0501(14) Uani d . 1 1 . .
    H H3 0.1447 0.4463 0.1471 0.060 Uiso calc R 1 1 . .
    C C4 0.38352(8) 0.54777(5) 0.26324(6) 0.073(2) Uani d D 1 1 . .
    H H41 0.3957 0.4900 0.2839 0.109 Uiso d PD 0.590(11) 1 . .
    H H42 0.3710 0.5923 0.2970 0.109 Uiso d PD 0.590(11) 1 . .
    H H43 0.4362 0.5664 0.2381 0.109 Uiso d PD 0.590(11) 1 . .
    H H4A 0.3912 0.4890 0.2845 0.087 Uiso d PD 0.410(11) 1 . .
    H H4B 0.4364 0.5574 0.2355 0.087 Uiso d PD 0.410(11) 1 . .
    C C5 0.13928(7) 0.62737(8) 0.11001(5) 0.090(3) Uani d D 1 1 . .
    H H51 0.0914 0.5888 0.0926 0.136 Uiso d PD 0.410(11) 1 . .
    H H52 0.1721 0.6536 0.0738 0.136 Uiso d PD 0.410(11) 1 . .
    H H53 0.1110 0.6756 0.1357 0.136 Uiso d PD 0.410(11) 1 . .
    H H5A 0.1300 0.5909 0.0703 0.109 Uiso d PD 0.590(11) 1 . .
    H H5B 0.0821 0.6312 0.1324 0.109 Uiso d PD 0.590(11) 1 . .
    C C6 0.3888(12) 0.6105(11) 0.3126(9) 0.066 Uani d PD 0.410(11) 1 . .
    H H61 0.4458 0.6040 0.3356 0.099 Uiso calc PRD 0.410(11) 1 . .
    H H62 0.3396 0.6016 0.3433 0.099 Uiso calc PRD 0.410(11) 1 . .
    H H63 0.3849 0.6705 0.2938 0.099 Uiso calc PRD 0.410(11) 1 . .
    C C7 0.1525(10) 0.7140(9) 0.0898(8) 0.085 Uani d PD 0.590(11) 1 . .
    H H71 0.1101 0.7285 0.0550 0.127 Uiso calc PRD 0.590(11) 1 . .
    H H72 0.2135 0.7206 0.0733 0.127 Uiso calc PRD 0.590(11) 1 . .
    H H73 0.1434 0.7546 0.1267 0.127 Uiso calc PRD 0.590(11) 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
    Cd1 0.02423(18) 0.02423(18) 0.0238(3) 0.000 0.000 0.000
    Cd2 0.02750(19) 0.02750(19) 0.0201(3) 0.000 0.000 0.000
    Br1 0.0365(3) 0.0530(3) 0.0555(3) -0.0060(2) -0.0071(2) 0.0323(3)
    Br2 0.0464(3) 0.0296(2) 0.0354(3) -0.00354(19) 0.0193(2) -0.00600(19)
    N1 0.048(3) 0.055(3) 0.051(3) -0.016(2) 0.014(2) -0.005(2)
    N2 0.056(3) 0.050(3) 0.045(3) -0.008(2) 0.013(2) -0.017(2)
    C1 0.053(3) 0.041(3) 0.045(3) -0.010(2) 0.024(3) -0.009(2)
    C2 0.052(4) 0.046(3) 0.060(4) -0.010(3) 0.008(3) -0.003(3)
    C3 0.060(4) 0.039(3) 0.051(4) -0.009(2) 0.009(3) -0.015(3)
    C4 0.060(4) 0.079(5) 0.079(5) -0.039(4) -0.013(4) 0.020(4)
    C5 0.135(8) 0.054(4) 0.082(6) 0.022(4) -0.028(5) 0.001(4)
    C6 0.065 0.054 0.079 -0.017 -0.022 0.008
    C7 0.081 0.059 0.115 -0.022 -0.051 0.046
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Cd1 Br1 15 2.5745(6) ?
    Cd1 Br1 16 2.5745(6) ?
    Cd1 Br1 . 2.5745(6) ?
    Cd1 Br1 2 2.5745(6) ?
    Cd2 Br2 12_666 2.5806(5) ?
    Cd2 Br2 11_566 2.5806(5) ?
    Cd2 Br2 . 2.5806(5) ?
    Cd2 Br2 2_565 2.5806(5) ?
    N1 C1 . 1.356(8) ?
    N1 C2 . 1.360(7) ?
    N1 C4 . 1.450(6) ?
    N2 C1 . 1.297(7) ?
    N2 C3 . 1.359(8) ?
    N2 C5 . 1.421(6) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.373(9) ?
    C2 H2 . 0.9300 ?
    C3 H3 . 0.9300 ?
    C4 C6 . 1.355(18) ?
    C4 H41 . 0.9610(8) ?
    C4 H42 . 0.9596(11) ?
    C4 H43 . 0.9633(8) ?
    C4 H4A . 0.9691(8) ?
    C4 H4B . 0.9666(8) ?
    C5 C7 . 1.350(11) ?
    C5 H51 . 0.9681(8) ?
    C5 H52 . 0.9543(10) ?
    C5 H53 . 0.9706(9) ?
    C5 H5A . 0.9700(8) ?
    C5 H5B . 0.9552(8) ?
    C6 H42 . 0.488(16) ?
    C6 H61 . 0.9600 ?
    C6 H62 . 0.9600 ?
    C6 H63 . 0.9600 ?
    C7 H52 . 0.987(16) ?
    C7 H53 . 1.241(15) ?
    C7 H71 . 0.9600 ?
    C7 H72 . 0.9600 ?
    C7 H73 . 0.9600 ?
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 Cd1 Br1 15 16 109.14(3) ?
    Br1 Cd1 Br1 15 . 109.638(17) ?
    Br1 Cd1 Br1 16 . 109.638(17) ?
    Br1 Cd1 Br1 15 2 109.638(17) ?
    Br1 Cd1 Br1 16 2 109.638(17) ?
    Br1 Cd1 Br1 . 2 109.14(3) ?
    Br2 Cd2 Br2 12_666 11_566 112.71(3) ?
    Br2 Cd2 Br2 12_666 . 107.878(14) ?
    Br2 Cd2 Br2 11_566 . 107.878(14) ?
    Br2 Cd2 Br2 12_666 2_565 107.878(14) ?
    Br2 Cd2 Br2 11_566 2_565 107.878(14) ?
    Br2 Cd2 Br2 . 2_565 112.71(3) ?
    C1 N1 C2 . . 108.3(5) ?
    C1 N1 C4 . . 126.1(4) ?
    C2 N1 C4 . . 125.7(5) ?
    C1 N2 C3 . . 110.2(6) ?
    C1 N2 C5 . . 124.7(5) ?
    C3 N2 C5 . . 125.1(5) ?
    N2 C1 N1 . . 108.3(5) ?
    N2 C1 H1 . . 125.8 ?
    N1 C1 H1 . . 125.8 ?
    N1 C2 C3 . . 106.6(6) ?
    N1 C2 H2 . . 126.7 ?
    C3 C2 H2 . . 126.7 ?
    N2 C3 C2 . . 106.6(5) ?
    N2 C3 H3 . . 126.7 ?
    C2 C3 H3 . . 126.7 ?
    C6 C4 N1 . . 123.2(8) ?
    C6 C4 H41 . . 105.9(7) ?
    N1 C4 H41 . . 109.7(2) ?
    C6 C4 H42 . . 14.4(8) ?
    N1 C4 H42 . . 109.7(2) ?
    H41 C4 H42 . . 109.44(11) ?
    C6 C4 H43 . . 98.2(8) ?
    N1 C4 H43 . . 109.6(2) ?
    H41 C4 H43 . . 109.13(9) ?
    H42 C4 H43 . . 109.23(11) ?
    C6 C4 H4A . . 106.1(7) ?
    N1 C4 H4A . . 106.8(2) ?
    H41 C4 H4A . . 3.993(3) ?
    H42 C4 H4A . . 108.60(11) ?
    H43 C4 H4A . . 112.92(9) ?
    C6 C4 H4B . . 106.0(8) ?
    N1 C4 H4B . . 106.9(2) ?
    H41 C4 H4B . . 103.25(8) ?
    H42 C4 H4B . . 117.45(12) ?
    H43 C4 H4B . . 8.460(7) ?
    H4A C4 H4B . . 106.88(8) ?
    C7 C5 N2 . . 126.5(5) ?
    C7 C5 H51 . . 123.3(5) ?
    N2 C5 H51 . . 109.8(2) ?
    C7 C5 H52 . . 46.9(8) ?
    N2 C5 H52 . . 111.0(2) ?
    H51 C5 H52 . . 109.27(10) ?
    C7 C5 H53 . . 62.1(8) ?
    N2 C5 H53 . . 109.7(2) ?
    H51 C5 H53 . . 107.93(9) ?
    H52 C5 H53 . . 109.06(12) ?
    C7 C5 H5A . . 107.1(7) ?
    N2 C5 H5A . . 105.9(2) ?
    H51 C5 H5A . . 43.85(3) ?
    H52 C5 H5A . . 70.62(6) ?
    H53 C5 H5A . . 141.27(15) ?
    C7 C5 H5B . . 102.3(8) ?
    N2 C5 H5B . . 106.7(2) ?
    H51 C5 H5B . . 64.21(5) ?
    H52 C5 H5B . . 141.30(18) ?
    H53 C5 H5B . . 47.87(4) ?
    H5A C5 H5B . . 107.23(8) ?
    C4 C6 H42 . . 29.2(17) ?
    C4 C6 H61 . . 109.5 ?
    H42 C6 H61 . . 136.1 ?
    C4 C6 H62 . . 109.5 ?
    H42 C6 H62 . . 86.2 ?
    H61 C6 H62 . . 109.5 ?
    C4 C6 H63 . . 109.5 ?
    H42 C6 H63 . . 102.6 ?
    H61 C6 H63 . . 109.5 ?
    H62 C6 H63 . . 109.5 ?
    C5 C7 H52 . . 44.9(4) ?
    C5 C7 H53 . . 43.7(4) ?
    H52 C7 H53 . . 88.7(8) ?
    C5 C7 H71 . . 109.5 ?
    H52 C7 H71 . . 98.7 ?
    H53 C7 H71 . . 108.7 ?
    C5 C7 H72 . . 109.5 ?
    H52 C7 H72 . . 72.9 ?
    H53 C7 H72 . . 139.5 ?
    H71 C7 H72 . . 109.5 ?
    C5 C7 H73 . . 109.5 ?
    H52 C7 H73 . . 148.2 ?
    H53 C7 H73 . . 68.9 ?
    H71 C7 H73 . . 109.5 ?
    H72 C7 H73 . . 109.5 ?
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
    C3 N2 C1 N1 . . . . -0.2(6) ?
    C5 N2 C1 N1 . . . . 179.1(4) ?
    C2 N1 C1 N2 . . . . 0.7(6) ?
    C4 N1 C1 N2 . . . . -178.3(4) ?
    C1 N1 C2 C3 . . . . -0.9(6) ?
    C4 N1 C2 C3 . . . . 178.0(4) ?
    C1 N2 C3 C2 . . . . -0.4(6) ?
    C5 N2 C3 C2 . . . . -179.7(4) ?
    N1 C2 C3 N2 . . . . 0.8(6) ?
    C1 N1 C4 C6 . . . . 51.2(10) ?
    C2 N1 C4 C6 . . . . -127.6(10) ?
    C1 N2 C5 C7 . . . . 10.0(12) ?
    C3 N2 C5 C7 . . . . -170.9(11) ?
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
    C1 H1 Br2 13_565 0.93 2.77 3.679(6) 166.8
    C2 H2 Br1 3 0.93 2.93 3.824(7) 160.5
    C3 H3 Br1 . 0.93 2.90 3.753(6) 153.8