# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_e:\130407c\work\t

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Br3 Cs Hg'
_chemical_formula_weight         573.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   8.0479(19)
_cell_length_b                   8.0479(19)
_cell_length_c                   9.904(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     555.5(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1068
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      29.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    41.681
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.1030
_exptl_absorpt_correction_T_max  0.4894
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3872
_diffrn_reflns_av_R_equivalents  0.2074
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1260
_reflns_number_gt                556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0887P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0012(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         1260
_refine_ls_number_parameters     47
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1932
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.9986(2) 0.6681(2) 0.11163(11) 0.0470(5) Uani 1 1 d . . .
Br1 Br 0.8456(15) 0.8075(12) 0.2567(7) 0.132(2) Uani 1 1 d . . .
Br2 Br 0.8344(18) 0.3399(12) 0.2544(6) 0.166(3) Uani 1 1 d . . .
Br3 Br 1.2948(12) 0.8061(13) 0.2540(8) 0.160(3) Uani 1 1 d . . .
Cs1 Cs 0.3311(3) 0.3297(2) 0.2964(3) 0.0717(9) Uani 1 1 d . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Br1 2.494(7) . ?
Hg1 Br3 2.501(8) . ?
Hg1 Br2 2.689(8) . ?
Hg1 Br2 3.022(7) 2_654 ?
Br1 Cs1 3.884(9) 2_664 ?
Br2 Hg1 3.022(7) 3_665 ?
Br2 Cs1 3.728(9) 2_654 ?
Br3 Cs1 3.893(10) 2_764 ?
Cs1 Br2 3.728(9) 3_665 ?
Cs1 Br1 3.884(9) 3_565 ?
Cs1 Br3 3.893(10) 3_675 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Hg1 Br3 92.9(2) . . ?
Br1 Hg1 Br2 91.6(3) . . ?
Br3 Hg1 Br2 91.8(3) . . ?
Br1 Hg1 Br2 91.9(3) . 2_654 ?
Br3 Hg1 Br2 175.0(3) . 2_654 ?
Br2 Hg1 Br2 89.3(4) . 2_654 ?
Hg1 Br1 Cs1 96.3(2) . 2_664 ?
Hg1 Br1 Cs1 97.5(3) . . ?
Cs1 Br1 Cs1 92.9(2) 2_664 . ?
Hg1 Br1 Cs1 94.9(3) . 1_665 ?
Cs1 Br1 Cs1 90.66(18) 2_664 1_665 ?
Cs1 Br1 Cs1 166.7(2) . 1_665 ?
Hg1 Br1 Cs1 96.3(2) . 3_665 ?
Cs1 Br1 Cs1 167.2(2) 2_664 3_665 ?
Cs1 Br1 Cs1 87.63(17) . 3_665 ?
Cs1 Br1 Cs1 86.11(19) 1_665 3_665 ?
Hg1 Br2 Hg1 173.0(3) . 3_665 ?
Hg1 Br2 Cs1 97.5(2) . 2_654 ?
Hg1 Br2 Cs1 89.4(2) 3_665 2_654 ?
Hg1 Br2 Cs1 94.0(3) . . ?
Hg1 Br2 Cs1 86.2(3) 3_665 . ?
Cs1 Br2 Cs1 94.6(3) 2_654 . ?
Hg1 Br2 Cs1 93.9(3) . 1_655 ?
Hg1 Br2 Cs1 84.9(3) 3_665 1_655 ?
Cs1 Br2 Cs1 93.3(3) 2_654 1_655 ?
Cs1 Br2 Cs1 168.0(2) . 1_655 ?
Hg1 Br3 Cs1 97.9(3) . 2_764 ?
Hg1 Br3 Cs1 98.2(3) . 1_655 ?
Cs1 Br3 Cs1 92.9(2) 2_764 1_655 ?
Hg1 Br3 Cs1 94.4(3) . 1_665 ?
Cs1 Br3 Cs1 91.1(2) 2_764 1_665 ?
Cs1 Br3 Cs1 166.1(2) 1_655 1_665 ?
Hg1 Br3 Cs1 95.3(3) . 3_665 ?
Cs1 Br3 Cs1 166.6(2) 2_764 3_665 ?
Cs1 Br3 Cs1 87.67(19) 1_655 3_665 ?
Cs1 Br3 Cs1 85.41(18) 1_665 3_665 ?
Br2 Cs1 Br1 69.32(19) 3_665 3_565 ?
Br2 Cs1 Br3 69.03(19) 3_665 3_675 ?
Br1 Cs1 Br3 69.41(15) 3_565 3_675 ?
Br2 Cs1 Br3 129.8(2) 3_665 1_455 ?
Br1 Cs1 Br3 91.0(2) 3_565 1_455 ?
Br3 Cs1 Br3 60.81(10) 3_675 1_455 ?
Br2 Cs1 Br1 91.4(2) 3_665 . ?
Br1 Cs1 Br1 131.0(2) 3_565 . ?
Br3 Cs1 Br1 61.58(17) 3_675 . ?
Br3 Cs1 Br1 66.92(16) 1_455 . ?
Br2 Cs1 Br2 62.26(13) 3_665 . ?
Br1 Cs1 Br2 131.52(19) 3_565 . ?
Br3 Cs1 Br2 94.6(2) 3_675 . ?
Br3 Cs1 Br2 121.50(12) 1_455 . ?
Br1 Cs1 Br2 55.0(2) . . ?
Br2 Cs1 Br2 129.5(2) 3_665 1_455 ?
Br1 Cs1 Br2 60.13(11) 3_565 1_455 ?
Br3 Cs1 Br2 92.8(2) 3_675 1_455 ?
Br3 Cs1 Br2 55.03(19) 1_455 1_455 ?
Br1 Cs1 Br2 121.62(10) . 1_455 ?
Br2 Cs1 Br2 168.0(2) . 1_455 ?
Br2 Cs1 Br1 92.6(3) 3_665 1_445 ?
Br1 Cs1 Br1 62.19(11) 3_565 1_445 ?
Br3 Cs1 Br1 131.6(2) 3_675 1_445 ?
Br3 Cs1 Br1 118.98(15) 1_455 1_445 ?
Br1 Cs1 Br1 166.7(2) . 1_445 ?
Br2 Cs1 Br1 116.47(12) . 1_445 ?
Br2 Cs1 Br1 64.3(2) 1_455 1_445 ?
Br2 Cs1 Br3 63.94(16) 3_665 1_445 ?
Br1 Cs1 Br3 93.1(2) 3_565 1_445 ?
Br3 Cs1 Br3 133.0(2) 3_675 1_445 ?
Br3 Cs1 Br3 166.1(2) 1_455 1_445 ?
Br1 Cs1 Br3 118.90(16) . 1_445 ?
Br2 Cs1 Br3 64.2(2) . 1_445 ?
Br2 Cs1 Br3 116.46(13) 1_455 1_445 ?
Br1 Cs1 Br3 52.54(15) 1_445 1_445 ?
Br2 Cs1 Br1 121.5(2) 3_665 2_654 ?
Br1 Cs1 Br1 120.82(18) 3_565 2_654 ?
Br3 Cs1 Br1 166.57(16) 3_675 2_654 ?
Br3 Cs1 Br1 108.4(2) 1_455 2_654 ?
Br1 Cs1 Br1 107.8(2) . 2_654 ?
Br2 Cs1 Br1 84.5(2) . 2_654 ?
Br2 Cs1 Br1 86.12(18) 1_455 2_654 ?
Br1 Cs1 Br1 59.46(12) 1_445 2_654 ?
Br3 Cs1 Br1 58.32(18) 1_445 2_654 ?
Br2 Cs1 Br3 169.6(2) 3_665 2_654 ?
Br1 Cs1 Br3 119.85(19) 3_565 2_654 ?
Br3 Cs1 Br3 117.76(18) 3_675 2_654 ?
Br3 Cs1 Br3 57.81(15) 1_455 2_654 ?
Br1 Cs1 Br3 85.70(17) . 2_654 ?
Br2 Cs1 Br3 108.22(19) . 2_654 ?
Br2 Cs1 Br3 59.90(14) 1_455 2_654 ?
Br1 Cs1 Br3 88.09(19) 1_445 2_654 ?
Br3 Cs1 Br3 108.9(2) 1_445 2_654 ?
Br1 Cs1 Br3 50.59(13) 2_654 2_654 ?
Br2 Cs1 Cs1 135.9(2) 3_665 2_554 ?
Br1 Cs1 Cs1 84.13(13) 3_565 2_554 ?
Br3 Cs1 Cs1 133.77(18) 3_675 2_554 ?
Br3 Cs1 Cs1 83.39(12) 1_455 2_554 ?
Br1 Cs1 Cs1 131.82(12) . 2_554 ?
Br2 Cs1 Cs1 130.43(14) . 2_554 ?
Br2 Cs1 Cs1 41.05(13) 1_455 2_554 ?
Br1 Cs1 Cs1 43.26(13) 1_445 2_554 ?
Br3 Cs1 Cs1 83.85(12) 1_445 2_554 ?
Br1 Cs1 Cs1 45.94(13) 2_654 2_554 ?
Br3 Cs1 Cs1 46.12(13) 2_654 2_554 ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br3 Hg1 Br1 Cs1 134.5(3) . . . 2_664 ?
Br2 Hg1 Br1 Cs1 -133.7(3) . . . 2_664 ?
Br2 Hg1 Br1 Cs1 -44.3(2) 2_654 . . 2_664 ?
Br3 Hg1 Br1 Cs1 -131.8(2) . . . . ?
Br2 Hg1 Br1 Cs1 -40.0(3) . . . . ?
Br2 Hg1 Br1 Cs1 49.4(3) 2_654 . . . ?
Br3 Hg1 Br1 Cs1 43.2(3) . . . 1_665 ?
Br2 Hg1 Br1 Cs1 135.1(2) . . . 1_665 ?
Br2 Hg1 Br1 Cs1 -135.6(2) 2_654 . . 1_665 ?
Br3 Hg1 Br1 Cs1 -43.38(19) . . . 3_665 ?
Br2 Hg1 Br1 Cs1 48.5(3) . . . 3_665 ?
Br2 Hg1 Br1 Cs1 137.8(3) 2_654 . . 3_665 ?
Br1 Hg1 Br2 Hg1 -52(5) . . . 3_665 ?
Br3 Hg1 Br2 Hg1 41(5) . . . 3_665 ?
Br2 Hg1 Br2 Hg1 -144(5) 2_654 . . 3_665 ?
Br1 Hg1 Br2 Cs1 134.7(4) . . . 2_654 ?
Br3 Hg1 Br2 Cs1 -132.4(4) . . . 2_654 ?
Br2 Hg1 Br2 Cs1 42.76(14) 2_654 . . 2_654 ?
Br1 Hg1 Br2 Cs1 39.5(3) . . . . ?
Br3 Hg1 Br2 Cs1 132.5(2) . . . . ?
Br2 Hg1 Br2 Cs1 -52.4(3) 2_654 . . . ?
Br1 Hg1 Br2 Cs1 -131.49(19) . . . 1_655 ?
Br3 Hg1 Br2 Cs1 -38.5(3) . . . 1_655 ?
Br2 Hg1 Br2 Cs1 136.6(2) 2_654 . . 1_655 ?
Br1 Hg1 Br3 Cs1 -134.7(3) . . . 2_764 ?
Br2 Hg1 Br3 Cs1 133.6(4) . . . 2_764 ?
Br2 Hg1 Br3 Cs1 31(5) 2_654 . . 2_764 ?
Br1 Hg1 Br3 Cs1 131.19(19) . . . 1_655 ?
Br2 Hg1 Br3 Cs1 39.5(3) . . . 1_655 ?
Br2 Hg1 Br3 Cs1 -63(5) 2_654 . . 1_655 ?
Br1 Hg1 Br3 Cs1 -43.0(3) . . . 1_665 ?
Br2 Hg1 Br3 Cs1 -134.7(2) . . . 1_665 ?
Br2 Hg1 Br3 Cs1 123(5) 2_654 . . 1_665 ?
Br1 Hg1 Br3 Cs1 42.78(16) . . . 3_665 ?
Br2 Hg1 Br3 Cs1 -48.9(2) . . . 3_665 ?
Br2 Hg1 Br3 Cs1 -151(5) 2_654 . . 3_665 ?
Hg1 Br1 Cs1 Br2 85.7(2) . . . 3_665 ?
Cs1 Br1 Cs1 Br2 -177.60(12) 2_664 . . 3_665 ?
Cs1 Br1 Cs1 Br2 -72.4(10) 1_665 . . 3_665 ?
Cs1 Br1 Cs1 Br2 -10.42(19) 3_665 . . 3_665 ?
Hg1 Br1 Cs1 Br1 149.13(18) . . . 3_565 ?
Cs1 Br1 Cs1 Br1 -114.1(3) 2_664 . . 3_565 ?
Cs1 Br1 Cs1 Br1 -8.9(11) 1_665 . . 3_565 ?
Cs1 Br1 Cs1 Br1 53.05(19) 3_665 . . 3_565 ?
Hg1 Br1 Cs1 Br3 150.8(3) . . . 3_675 ?
Cs1 Br1 Cs1 Br3 -112.4(2) 2_664 . . 3_675 ?
Cs1 Br1 Cs1 Br3 -7.3(9) 1_665 . . 3_675 ?
Cs1 Br1 Cs1 Br3 54.73(16) 3_665 . . 3_675 ?
Hg1 Br1 Cs1 Br3 -141.0(2) . . . 1_455 ?
Cs1 Br1 Cs1 Br3 -44.29(19) 2_664 . . 1_455 ?
Cs1 Br1 Cs1 Br3 60.9(10) 1_665 . . 1_455 ?
Cs1 Br1 Cs1 Br3 122.88(14) 3_665 . . 1_455 ?
Hg1 Br1 Cs1 Br2 31.5(2) . . . . ?
Cs1 Br1 Cs1 Br2 128.24(14) 2_664 . . . ?
Cs1 Br1 Cs1 Br2 -126.6(10) 1_665 . . . ?
Cs1 Br1 Cs1 Br2 -64.59(14) 3_665 . . . ?
Hg1 Br1 Cs1 Br2 -134.75(15) . . . 1_455 ?
Cs1 Br1 Cs1 Br2 -38.0(3) 2_664 . . 1_455 ?
Cs1 Br1 Cs1 Br2 67.2(11) 1_665 . . 1_455 ?
Cs1 Br1 Cs1 Br2 129.2(2) 3_665 . . 1_455 ?
Hg1 Br1 Cs1 Br1 -21.9(12) . . . 1_445 ?
Cs1 Br1 Cs1 Br1 74.8(10) 2_664 . . 1_445 ?
Cs1 Br1 Cs1 Br1 180.001(2) 1_665 . . 1_445 ?
Cs1 Br1 Cs1 Br1 -118.0(9) 3_665 . . 1_445 ?
Hg1 Br1 Cs1 Br3 24.9(4) . . . 1_445 ?
Cs1 Br1 Cs1 Br3 121.65(18) 2_664 . . 1_445 ?
Cs1 Br1 Cs1 Br3 -133.2(9) 1_665 . . 1_445 ?
Cs1 Br1 Cs1 Br3 -71.2(2) 3_665 . . 1_445 ?
Hg1 Br1 Cs1 Br1 -38.2(2) . . . 2_654 ?
Cs1 Br1 Cs1 Br1 58.57(14) 2_664 . . 2_654 ?
Cs1 Br1 Cs1 Br1 163.8(10) 1_665 . . 2_654 ?
Cs1 Br1 Cs1 Br1 -134.3(2) 3_665 . . 2_654 ?
Hg1 Br1 Cs1 Br3 -84.31(19) . . . 2_654 ?
Cs1 Br1 Cs1 Br3 12.43(16) 2_664 . . 2_654 ?
Cs1 Br1 Cs1 Br3 117.6(10) 1_665 . . 2_654 ?
Cs1 Br1 Cs1 Br3 179.61(16) 3_665 . . 2_654 ?
Hg1 Br1 Cs1 Cs1 -84.3(2) . . . 2_554 ?
Cs1 Br1 Cs1 Cs1 12.4(2) 2_664 . . 2_554 ?
Cs1 Br1 Cs1 Cs1 117.6(10) 1_665 . . 2_554 ?
Cs1 Br1 Cs1 Cs1 179.57(9) 3_665 . . 2_554 ?
Hg1 Br2 Cs1 Br2 -142.5(4) . . . 3_665 ?
Hg1 Br2 Cs1 Br2 30.5(2) 3_665 . . 3_665 ?
Cs1 Br2 Cs1 Br2 119.6(3) 2_654 . . 3_665 ?
Cs1 Br2 Cs1 Br2 -11.2(11) 1_655 . . 3_665 ?
Hg1 Br2 Cs1 Br1 -145.5(2) . . . 3_565 ?
Hg1 Br2 Cs1 Br1 27.5(3) 3_665 . . 3_565 ?
Cs1 Br2 Cs1 Br1 116.6(3) 2_654 . . 3_565 ?
Cs1 Br2 Cs1 Br1 -14.2(13) 1_655 . . 3_565 ?
Hg1 Br2 Cs1 Br3 -79.1(2) . . . 3_675 ?
Hg1 Br2 Cs1 Br3 93.94(18) 3_665 . . 3_675 ?
Cs1 Br2 Cs1 Br3 -177.01(12) 2_654 . . 3_675 ?
Cs1 Br2 Cs1 Br3 52.2(12) 1_655 . . 3_675 ?
Hg1 Br2 Cs1 Br3 -20.7(4) . . . 1_455 ?
Hg1 Br2 Cs1 Br3 152.29(17) 3_665 . . 1_455 ?
Cs1 Br2 Cs1 Br3 -118.7(2) 2_654 . . 1_455 ?
Cs1 Br2 Cs1 Br3 110.5(11) 1_655 . . 1_455 ?
Hg1 Br2 Cs1 Br1 -28.8(2) . . . . ?
Hg1 Br2 Cs1 Br1 144.23(15) 3_665 . . . ?
Cs1 Br2 Cs1 Br1 -126.71(14) 2_654 . . . ?
Cs1 Br2 Cs1 Br1 102.5(12) 1_655 . . . ?
Hg1 Br2 Cs1 Br2 48.7(13) . . . 1_455 ?
Hg1 Br2 Cs1 Br2 -138.2(11) 3_665 . . 1_455 ?
Cs1 Br2 Cs1 Br2 -49.2(13) 2_654 . . 1_455 ?
Cs1 Br2 Cs1 Br2 180.0 1_655 . . 1_455 ?
Hg1 Br2 Cs1 Br1 139.29(14) . . . 1_445 ?
Hg1 Br2 Cs1 Br1 -47.7(3) 3_665 . . 1_445 ?
Cs1 Br2 Cs1 Br1 41.4(3) 2_654 . . 1_445 ?
Cs1 Br2 Cs1 Br1 -89.4(13) 1_655 . . 1_445 ?
Hg1 Br2 Cs1 Br3 144.79(19) . . . 1_445 ?
Hg1 Br2 Cs1 Br3 -42.2(2) 3_665 . . 1_445 ?
Cs1 Br2 Cs1 Br3 46.88(19) 2_654 . . 1_445 ?
Cs1 Br2 Cs1 Br3 -83.9(12) 1_655 . . 1_445 ?
Hg1 Br2 Cs1 Br1 87.5(2) . . . 2_654 ?
Hg1 Br2 Cs1 Br1 -99.51(18) 3_665 . . 2_654 ?
Cs1 Br2 Cs1 Br1 -10.46(19) 2_654 . . 2_654 ?
Cs1 Br2 Cs1 Br1 -141.3(12) 1_655 . . 2_654 ?
Hg1 Br2 Cs1 Br3 42.1(3) . . . 2_654 ?
Hg1 Br2 Cs1 Br3 -144.8(2) 3_665 . . 2_654 ?
Cs1 Br2 Cs1 Br3 -55.79(18) 2_654 . . 2_654 ?
Cs1 Br2 Cs1 Br3 173.4(12) 1_655 . . 2_654 ?
Hg1 Br2 Cs1 Cs1 89.4(2) . . . 2_554 ?
Hg1 Br2 Cs1 Cs1 -97.55(15) 3_665 . . 2_554 ?
Cs1 Br2 Cs1 Cs1 -8.5(2) 2_654 . . 2_554 ?
Cs1 Br2 Cs1 Cs1 -139.3(11) 1_655 . . 2_554 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.513
_refine_diff_density_min         -2.058
_refine_diff_density_rms         0.441
_database_code_depnum_ccdc_archive 'CCDC 956251'
