##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# 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 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. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL97 CIF and IUCr SHELXL97-template'
_journal_date_recd_electronic     2007-02-13
_journal_date_accepted     2007-02-14
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue      3
_journal_page_first     m829
_journal_page_last     m831
_journal_paper_category     EM
_journal_coeditor_code     BT2271
_publ_contact_author_name     'Dr. Melanie Rademeyer'
_publ_contact_author_address
; School Chemistry
  University of KwaZulu-Natal
  Pietermaritzburg Campus
  Private Bag X01
  Scottsville
  3209
  South Africa
;
_publ_contact_author_email     rademeyerm@ukzn.ac.za
_publ_contact_author_fax     '+27 33 260 5009'
_publ_contact_author_phone     '+27 33 260 5272'
_publ_section_title
;
catena-Poly[cyclohexylammonium [cadmium(II)-tri-μ-bromido]]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Rademeyer, Melanie'
; ?
;
; School of Chemistry
  University of KwaZulu-Natal
  Pietermaritzburg Campus
  Private Bag X01
  Scottsville 3209
  South Africa
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
catena-Poly[cyclohexylammonium [cadmium(II)-tri-μ-bromido]]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H14 N +, Br3 Cd -'
_chemical_formula_sum     'C6 H14 Br3 Cd N'
_chemical_formula_iupac     '(C6 H14 N) [Cd Br3]'
_chemical_formula_weight     452.31
_chemical_melting_point     ?
_symmetry_cell_setting     'monoclinic'
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     6.8783(5)
_cell_length_b     21.3163(13)
_cell_length_c     10.0532(7)
_cell_angle_alpha     90.00
_cell_angle_beta     128.276(4)
_cell_angle_gamma     90.00
_cell_volume     1157.14(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     5306
_cell_measurement_theta_min     3.8
_cell_measurement_theta_max     32.1
_cell_measurement_temperature     295(2)
_exptl_crystal_description     'block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_density_diffrn     2.596
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     840
_exptl_absorpt_coefficient_mu     12.195
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.06215
_exptl_absorpt_correction_T_max     0.08928
_exptl_special_details
;
;
_diffrn_ambient_temperature     295(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Oxford Excalibur2'
_diffrn_measurement_method     'ω-2θ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11801
_diffrn_reflns_av_R_equivalents     0.0259
_diffrn_reflns_av_sigmaI/netI     0.0334
_diffrn_reflns_theta_min     3.77
_diffrn_reflns_theta_max     32.13
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.918
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -30
_diffrn_reflns_limit_k_max     30
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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     3723
_reflns_number_gt     2701
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0529
_refine_ls_R_factor_gt     0.0330
_refine_ls_wR_factor_gt     0.0860
_refine_ls_wR_factor_ref     0.0889
_refine_ls_goodness_of_fit_ref     1.179
_refine_ls_restrained_S_all     1.179
_refine_ls_number_reflns     3723
_refine_ls_number_parameters     103
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0354P)²+0.9923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.880
_refine_diff_density_min     -1.473
_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'
    '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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_cell_refinement     'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_reduction     'CrysAlis RED'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics
 'ORTEP-3 for Windows (Farrugia, 1997) and MERCURY (Bruno et al.,  2002)'
_computing_publication_material
                                'PLATON (Spek, 2003) and WinGX (Farrugia, 1999)'
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_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.0000 0.0000 0.0000 0.03358(12) Uani d S 1 . .
    N N1 -0.1430(10) 0.0801(2) 0.5378(6) 0.0544(12) Uani d . 1 . .
    H H1A -0.2614 0.0521 0.5034 0.082 Uiso calc R 1 . .
    H H1B -0.0517 0.0853 0.6493 0.082 Uiso calc R 1 . .
    H H1C -0.0472 0.0666 0.5122 0.082 Uiso calc R 1 . .
    C C1 -0.2583(10) 0.1415(2) 0.4506(7) 0.0475(13) Uani d . 1 . .
    H H1 -0.3515 0.1348 0.3287 0.057 Uiso calc R 1 . .
    C C2 -0.4341(12) 0.1628(3) 0.4781(9) 0.0621(16) Uani d . 1 . .
    H H2A -0.3498 0.1648 0.5989 0.075 Uiso calc R 1 . .
    H H2B -0.5669 0.1324 0.4295 0.075 Uiso calc R 1 . .
    C C6 -0.0666(12) 0.1882(3) 0.5044(10) 0.0670(18) Uani d . 1 . .
    H H6A 0.0335 0.1740 0.4726 0.080 Uiso calc R 1 . .
    H H6B 0.0407 0.1919 0.6269 0.080 Uiso calc R 1 . .
    C C3 -0.5437(14) 0.2264(4) 0.4007(11) 0.086(2) Uani d . 1 . .
    H H3A -0.6577 0.2226 0.2783 0.103 Uiso calc R 1 . .
    H H3B -0.6361 0.2413 0.4380 0.103 Uiso calc R 1 . .
    C C5 -0.1741(16) 0.2521(3) 0.4264(10) 0.083(2) Uani d . 1 . .
    H H5A -0.0403 0.2823 0.4760 0.099 Uiso calc R 1 . .
    H H5B -0.2566 0.2501 0.3059 0.099 Uiso calc R 1 . .
    C C4 -0.3443(19) 0.2731(3) 0.4509(11) 0.092(3) Uani d . 1 . .
    H H4A -0.4222 0.3112 0.3859 0.111 Uiso calc R 1 . .
    H H4B -0.2540 0.2835 0.5696 0.111 Uiso calc R 1 . .
    Br Br1 -0.21794(8) -0.10080(2) 0.03106(5) 0.03248(12) Uani d . 1 . .
    Br Br2 -0.94765(8) -0.05928(2) -0.22207(6) 0.03447(12) Uani d . 1 . .
    Br Br3 -0.51088(8) -0.04025(2) 0.26206(6) 0.03505(12) Uani d . 1 . .
    Cd Cd2 -0.5000 0.0000 0.0000 0.03220(12) Uani d S 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 0.0287(2) 0.0434(3) 0.0350(2) -0.00272(19) 0.0228(2) -0.0023(2)
    N1 0.065(3) 0.032(2) 0.047(3) 0.003(2) 0.025(2) -0.004(2)
    C1 0.057(3) 0.037(3) 0.034(2) -0.001(2) 0.021(2) 0.001(2)
    C2 0.059(4) 0.053(4) 0.081(4) -0.001(3) 0.047(4) 0.006(3)
    C6 0.069(4) 0.061(4) 0.092(5) -0.014(3) 0.060(4) -0.007(4)
    C3 0.068(5) 0.074(5) 0.099(6) 0.027(4) 0.043(5) 0.023(4)
    C5 0.110(6) 0.055(4) 0.090(5) -0.018(4) 0.066(5) 0.015(4)
    C4 0.146(8) 0.036(3) 0.097(6) 0.022(5) 0.077(6) 0.017(4)
    Br1 0.0329(2) 0.0280(2) 0.0347(2) -0.00001(16) 0.0200(2) -0.00171(17)
    Br2 0.0317(2) 0.0386(2) 0.0333(2) -0.00646(18) 0.0202(2) -0.01052(18)
    Br3 0.0306(2) 0.0419(3) 0.0288(2) 0.00096(18) 0.01647(18) 0.00515(18)
    Cd2 0.0234(2) 0.0413(3) 0.0324(2) 0.00016(18) 0.01758(19) -0.00143(19)
_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 . 2.7462(5) ?
    Cd1 Br1 3 2.7462(5) ?
    Cd1 Br2 3_455 2.7761(5) ?
    Cd1 Br2 1_655 2.7761(5) ?
    Cd1 Br3 1_655 2.8310(5) ?
    Cd1 Br3 3_455 2.8310(5) ?
    Cd1 Cd2 1_655 3.4392(3) ?
    Cd1 Cd2 . 3.4392(3) ?
    N1 C1 . 1.498(7) ?
    N1 H1A . 0.8900 ?
    N1 H1B . 0.8900 ?
    N1 H1C . 0.8900 ?
    C1 C6 . 1.463(8) ?
    C1 C2 . 1.469(8) ?
    C1 H1 . 0.9800 ?
    C2 C3 . 1.511(9) ?
    C2 H2A . 0.9700 ?
    C2 H2B . 0.9700 ?
    C6 C5 . 1.517(10) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C3 C4 . 1.506(11) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C5 C4 . 1.410(10) ?
    C5 H5A . 0.9700 ?
    C5 H5B . 0.9700 ?
    C4 H4A . 0.9700 ?
    C4 H4B . 0.9700 ?
    Br1 Cd2 . 2.7799(5) ?
    Br2 Cd2 . 2.7469(5) ?
    Br2 Cd1 1_455 2.7761(5) ?
    Br3 Cd2 . 2.8154(5) ?
    Br3 Cd1 1_455 2.8310(5) ?
    Cd2 Br2 3_455 2.7469(5) ?
    Cd2 Br1 3_455 2.7799(5) ?
    Cd2 Br3 3_455 2.8154(5) ?
    Cd2 Cd1 1_455 3.4392(3) ?
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 . 3 180.000(12) ?
    Br1 Cd1 Br2 . 3_455 85.001(14) ?
    Br1 Cd1 Br2 3 3_455 94.999(14) ?
    Br1 Cd1 Br2 . 1_655 94.999(14) ?
    Br1 Cd1 Br2 3 1_655 85.001(13) ?
    Br2 Cd1 Br2 3_455 1_655 180.00(2) ?
    Br1 Cd1 Br3 . 1_655 94.292(14) ?
    Br1 Cd1 Br3 3 1_655 85.708(14) ?
    Br2 Cd1 Br3 3_455 1_655 93.494(15) ?
    Br2 Cd1 Br3 1_655 1_655 86.506(15) ?
    Br1 Cd1 Br3 . 3_455 85.708(14) ?
    Br1 Cd1 Br3 3 3_455 94.292(14) ?
    Br2 Cd1 Br3 3_455 3_455 86.506(15) ?
    Br2 Cd1 Br3 1_655 3_455 93.494(14) ?
    Br3 Cd1 Br3 1_655 3_455 180.000(19) ?
    Br1 Cd1 Cd2 . 1_655 128.047(9) ?
    Br1 Cd1 Cd2 3 1_655 51.953(9) ?
    Br2 Cd1 Cd2 3_455 1_655 128.893(9) ?
    Br2 Cd1 Cd2 1_655 1_655 51.107(9) ?
    Br3 Cd1 Cd2 1_655 1_655 52.270(11) ?
    Br3 Cd1 Cd2 3_455 1_655 127.730(11) ?
    Br1 Cd1 Cd2 . . 51.953(9) ?
    Br1 Cd1 Cd2 3 . 128.047(9) ?
    Br2 Cd1 Cd2 3_455 . 51.107(9) ?
    Br2 Cd1 Cd2 1_655 . 128.893(9) ?
    Br3 Cd1 Cd2 1_655 . 127.730(11) ?
    Br3 Cd1 Cd2 3_455 . 52.270(11) ?
    Cd2 Cd1 Cd2 1_655 . 180.0 ?
    C1 N1 H1A . . 109.5 ?
    C1 N1 H1B . . 109.5 ?
    H1A N1 H1B . . 109.5 ?
    C1 N1 H1C . . 109.5 ?
    H1A N1 H1C . . 109.5 ?
    H1B N1 H1C . . 109.5 ?
    C6 C1 C2 . . 112.2(5) ?
    C6 C1 N1 . . 110.4(5) ?
    C2 C1 N1 . . 111.1(5) ?
    C6 C1 H1 . . 107.7 ?
    C2 C1 H1 . . 107.7 ?
    N1 C1 H1 . . 107.7 ?
    C1 C2 C3 . . 112.8(6) ?
    C1 C2 H2A . . 109.0 ?
    C3 C2 H2A . . 109.0 ?
    C1 C2 H2B . . 109.0 ?
    C3 C2 H2B . . 109.0 ?
    H2A C2 H2B . . 107.8 ?
    C1 C6 C5 . . 112.4(6) ?
    C1 C6 H6A . . 109.1 ?
    C5 C6 H6A . . 109.1 ?
    C1 C6 H6B . . 109.1 ?
    C5 C6 H6B . . 109.1 ?
    H6A C6 H6B . . 107.8 ?
    C4 C3 C2 . . 111.1(6) ?
    C4 C3 H3A . . 109.4 ?
    C2 C3 H3A . . 109.4 ?
    C4 C3 H3B . . 109.4 ?
    C2 C3 H3B . . 109.4 ?
    H3A C3 H3B . . 108.0 ?
    C4 C5 C6 . . 112.7(6) ?
    C4 C5 H5A . . 109.1 ?
    C6 C5 H5A . . 109.1 ?
    C4 C5 H5B . . 109.1 ?
    C6 C5 H5B . . 109.1 ?
    H5A C5 H5B . . 107.8 ?
    C5 C4 C3 . . 114.5(7) ?
    C5 C4 H4A . . 108.6 ?
    C3 C4 H4A . . 108.6 ?
    C5 C4 H4B . . 108.6 ?
    C3 C4 H4B . . 108.6 ?
    H4A C4 H4B . . 107.6 ?
    Cd1 Br1 Cd2 . . 76.973(13) ?
    Cd2 Br2 Cd1 . 1_455 77.024(12) ?
    Cd2 Br3 Cd1 . 1_455 75.047(12) ?
    Br2 Cd2 Br2 . 3_455 180.00(3) ?
    Br2 Cd2 Br1 . 3_455 84.915(14) ?
    Br2 Cd2 Br1 3_455 3_455 95.085(14) ?
    Br2 Cd2 Br1 . . 95.085(14) ?
    Br2 Cd2 Br1 3_455 . 84.915(14) ?
    Br1 Cd2 Br1 3_455 . 180.000(12) ?
    Br2 Cd2 Br3 . . 87.375(14) ?
    Br2 Cd2 Br3 3_455 . 92.625(14) ?
    Br1 Cd2 Br3 3_455 . 85.376(13) ?
    Br1 Cd2 Br3 . . 94.624(13) ?
    Br2 Cd2 Br3 . 3_455 92.625(14) ?
    Br2 Cd2 Br3 3_455 3_455 87.375(14) ?
    Br1 Cd2 Br3 3_455 3_455 94.624(13) ?
    Br1 Cd2 Br3 . 3_455 85.376(13) ?
    Br3 Cd2 Br3 . 3_455 180.00(3) ?
    Br2 Cd2 Cd1 . . 128.131(10) ?
    Br2 Cd2 Cd1 3_455 . 51.869(10) ?
    Br1 Cd2 Cd1 3_455 . 128.926(9) ?
    Br1 Cd2 Cd1 . . 51.074(9) ?
    Br3 Cd2 Cd1 . . 127.318(10) ?
    Br3 Cd2 Cd1 3_455 . 52.683(10) ?
    Br2 Cd2 Cd1 . 1_455 51.869(10) ?
    Br2 Cd2 Cd1 3_455 1_455 128.131(10) ?
    Br1 Cd2 Cd1 3_455 1_455 51.074(9) ?
    Br1 Cd2 Cd1 . 1_455 128.926(9) ?
    Br3 Cd2 Cd1 . 1_455 52.682(10) ?
    Br3 Cd2 Cd1 3_455 1_455 127.317(10) ?
    Cd1 Cd2 Cd1 . 1_455 180.0 ?
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
    C6 C1 C2 C3 . . . . 52.6(8) ?
    N1 C1 C2 C3 . . . . 176.7(6) ?
    C2 C1 C6 C5 . . . . -52.6(8) ?
    N1 C1 C6 C5 . . . . -177.1(6) ?
    C1 C2 C3 C4 . . . . -49.7(9) ?
    C1 C6 C5 C4 . . . . 52.2(9) ?
    C6 C5 C4 C3 . . . . -50.9(10) ?
    C2 C3 C4 C5 . . . . 49.9(10) ?
    Br1 Cd1 Br1 Cd2 3 . . .  -12E1(10)
                                      ?
    Br2 Cd1 Br1 Cd2 3_455 . . . 42.956(12) ?
    Br2 Cd1 Br1 Cd2 1_655 . . . -137.044(12) ?
    Br3 Cd1 Br1 Cd2 1_655 . . . 136.097(12) ?
    Br3 Cd1 Br1 Cd2 3_455 . . . -43.903(12) ?
    Cd2 Cd1 Br1 Cd2 1_655 . . . 180.0 ?
    Cd1 Br2 Cd2 Br2 1_455 . . 3_455  -14E1(10)
                                              ?
    Cd1 Br2 Cd2 Br1 1_455 . . 3_455 -42.938(12) ?
    Cd1 Br2 Cd2 Br1 1_455 . . . 137.062(12) ?
    Cd1 Br2 Cd2 Br3 1_455 . . . 42.649(13) ?
    Cd1 Br2 Cd2 Br3 1_455 . . 3_455 -137.351(13) ?
    Cd1 Br2 Cd2 Cd1 1_455 . . . 180.0 ?
    Cd1 Br1 Cd2 Br2 . . . . 136.466(12) ?
    Cd1 Br1 Cd2 Br2 . . . 3_455 -43.534(12) ?
    Cd1 Br1 Cd2 Br1 . . . 3_455  6E1(10)
                                        ?
    Cd1 Br1 Cd2 Br3 . . . . -135.765(12) ?
    Cd1 Br1 Cd2 Br3 . . . 3_455 44.235(12) ?
    Cd1 Br1 Cd2 Cd1 . . . 1_455 180.0 ?
    Cd1 Br3 Cd2 Br2 1_455 . . . -42.075(13) ?
    Cd1 Br3 Cd2 Br2 1_455 . . 3_455 137.925(13) ?
    Cd1 Br3 Cd2 Br1 1_455 . . 3_455 43.031(11) ?
    Cd1 Br3 Cd2 Br1 1_455 . . . -136.969(11) ?
    Cd1 Br3 Cd2 Br3 1_455 . . 3_455  7E1(10)
                                            ?
    Cd1 Br3 Cd2 Cd1 1_455 . . . 180.0 ?
    Br1 Cd1 Cd2 Br2 . . . . -60.715(17) ?
    Br1 Cd1 Cd2 Br2 3 . . . 119.285(17) ?
    Br2 Cd1 Cd2 Br2 3_455 . . . 180.0 ?
    Br2 Cd1 Cd2 Br2 1_655 . . . 0.0 ?
    Br3 Cd1 Cd2 Br2 1_655 . . . -121.679(19) ?
    Br3 Cd1 Cd2 Br2 3_455 . . . 58.321(19) ?
    Cd2 Cd1 Cd2 Br2 1_655 . . . 0.0 ?
    Br1 Cd1 Cd2 Br2 . . . 3_455 119.285(17) ?
    Br1 Cd1 Cd2 Br2 3 . . 3_455 -60.715(17) ?
    Br2 Cd1 Cd2 Br2 1_655 . . 3_455 180.0 ?
    Br3 Cd1 Cd2 Br2 1_655 . . 3_455 58.321(19) ?
    Br3 Cd1 Cd2 Br2 3_455 . . 3_455 -121.679(19) ?
    Cd2 Cd1 Cd2 Br2 1_655 . . 3_455 0.0 ?
    Br1 Cd1 Cd2 Br1 . . . 3_455 180.0 ?
    Br1 Cd1 Cd2 Br1 3 . . 3_455 0.0 ?
    Br2 Cd1 Cd2 Br1 3_455 . . 3_455 60.715(17) ?
    Br2 Cd1 Cd2 Br1 1_655 . . 3_455 -119.285(17) ?
    Br3 Cd1 Cd2 Br1 1_655 . . 3_455 119.036(17) ?
    Br3 Cd1 Cd2 Br1 3_455 . . 3_455 -60.964(17) ?
    Cd2 Cd1 Cd2 Br1 1_655 . . 3_455 0.0 ?
    Br1 Cd1 Cd2 Br1 3 . . . 180.0 ?
    Br2 Cd1 Cd2 Br1 3_455 . . . -119.285(17) ?
    Br2 Cd1 Cd2 Br1 1_655 . . . 60.715(17) ?
    Br3 Cd1 Cd2 Br1 1_655 . . . -60.964(17) ?
    Br3 Cd1 Cd2 Br1 3_455 . . . 119.036(17) ?
    Cd2 Cd1 Cd2 Br1 1_655 . . . 0.0 ?
    Br1 Cd1 Cd2 Br3 . . . . 60.964(17) ?
    Br1 Cd1 Cd2 Br3 3 . . . -119.036(17) ?
    Br2 Cd1 Cd2 Br3 3_455 . . . -58.321(19) ?
    Br2 Cd1 Cd2 Br3 1_655 . . . 121.679(19) ?
    Br3 Cd1 Cd2 Br3 1_655 . . . 0.0 ?
    Br3 Cd1 Cd2 Br3 3_455 . . . 180.0 ?
    Cd2 Cd1 Cd2 Br3 1_655 . . . 0.0 ?
    Br1 Cd1 Cd2 Br3 . . . 3_455 -119.036(17) ?
    Br1 Cd1 Cd2 Br3 3 . . 3_455 60.964(17) ?
    Br2 Cd1 Cd2 Br3 3_455 . . 3_455 121.679(19) ?
    Br2 Cd1 Cd2 Br3 1_655 . . 3_455 -58.321(19) ?
    Br3 Cd1 Cd2 Br3 1_655 . . 3_455 180.0 ?
    Cd2 Cd1 Cd2 Br3 1_655 . . 3_455 0.0 ?
    Br1 Cd1 Cd2 Cd1 . . . 1_455 0.0 ?
    Br1 Cd1 Cd2 Cd1 3 . . 1_455 0.0 ?
    Br2 Cd1 Cd2 Cd1 3_455 . . 1_455 0.0 ?
    Br2 Cd1 Cd2 Cd1 1_655 . . 1_455 0.0 ?
    Br3 Cd1 Cd2 Cd1 1_655 . . 1_455 0.0 ?
    Br3 Cd1 Cd2 Cd1 3_455 . . 1_455 0.0 ?
    Cd2 Cd1 Cd2 Cd1 1_655 . . 1_455 0.0 ?
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
    N1 H1A Br3 . 0.89 2.75 3.462(5) 138.1
    N1 H1B Br1 3_556 0.89 2.55 3.437(4) 178.7
    N1 H1C Br2 3_455 0.89 2.90 3.620(5) 139.2
