# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br2 Hg2 I4, H2 O, 2(Cs)'
_chemical_formula_sum            'Br2 Cs2 H2 Hg2 I4 O'
_chemical_formula_weight         1352.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'

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

_cell_length_a                   7.460(5)
_cell_length_b                   13.458(9)
_cell_length_c                   8.891(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.448(9)
_cell_angle_gamma                90.00
_cell_volume                     891.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    952
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      20.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_absorpt_coefficient_mu    32.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.101
_exptl_absorpt_correction_T_max  0.139
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'

_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         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5065
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.1185
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         23.01
_reflns_number_total             2364
_reflns_number_gt                1844
_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)+(0.0077P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0027(2)
_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   0.001(16)
_refine_ls_number_reflns         2364
_refine_ls_number_parameters     102
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.1837(2) 0.93766(12) 1.09608(18) 0.0668(5) Uani 1 1 d . . .
Hg2 Hg 0.18497(18) 0.64065(10) 0.95612(15) 0.0507(4) Uani 1 1 d . . .
Cs1 Cs 0.6389(3) 0.80457(17) 0.8111(2) 0.0498(6) Uani 1 1 d . . .
Cs2 Cs 0.1010(3) 0.67819(16) 0.4481(2) 0.0526(6) Uani 1 1 d . . .
I1 I 0.4195(3) 1.04892(16) 0.9655(2) 0.0445(6) Uani 1 1 d . . .
I2 I -0.1229(3) 0.90735(17) 1.2204(3) 0.0506(6) Uani 1 1 d . . .
I3 I 0.4029(3) 0.53690(16) 0.7779(2) 0.0451(6) Uani 1 1 d . . .
I4 I -0.1230(3) 0.57933(17) 1.0712(2) 0.0482(6) Uani 1 1 d . . .
Br1 Br 0.3967(4) 0.7517(2) 1.1545(3) 0.0325(7) Uani 1 1 d . . .
Br2 Br 0.1155(4) 0.8138(2) 0.7914(3) 0.0379(8) Uani 1 1 d . . .
O1 O 0.665(4) 0.6886(19) 0.483(3) 0.084(9) Uani 1 1 d . . .
H1A H 0.6194 0.6307 0.4864 0.101 Uiso 1 1 d R . .
H1B H 0.6130 0.7213 0.4118 0.101 Uiso 1 1 d R . .


_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 I2 2.614(3) . ?
Hg1 I1 2.619(3) . ?
Hg1 Br1 2.998(4) . ?
Hg2 I4 2.685(3) . ?
Hg2 I3 2.706(3) . ?
Hg2 Br1 2.757(3) . ?
Hg2 Br2 2.789(4) . ?
Hg2 Cs1 4.286(3) . ?
Hg2 Cs2 4.337(4) 2_565 ?
Hg2 Cs2 4.474(4) 1_556 ?
Hg2 Cs2 4.562(4) . ?
Cs1 O1 3.32(3) . ?
Cs1 Br2 3.570(4) 1_655 ?
Cs1 Br1 3.682(4) . ?
Cs1 Br2 3.903(5) . ?
Cs1 I1 3.946(4) . ?
Cs1 I1 3.947(3) 2_574 ?
Cs1 I3 4.015(4) . ?
Cs1 I4 4.164(3) 1_655 ?
Cs1 I2 4.215(4) 1_655 ?
Cs1 I2 4.355(4) 2_674 ?
Cs1 Cs2 5.113(4) 1_655 ?
Cs2 O1 3.29(3) 1_455 ?
Cs2 Br2 3.554(4) . ?
Cs2 Br1 3.627(4) 1_554 ?
Cs2 I4 3.913(4) 1_554 ?
Cs2 I3 4.004(3) 2_564 ?
Cs2 I2 4.013(4) 1_554 ?
Cs2 I4 4.020(4) 2_564 ?
Cs2 I3 4.090(3) . ?
Cs2 Hg2 4.337(4) 2_564 ?
Cs2 I1 4.374(4) 2_574 ?
Cs2 Hg2 4.474(4) 1_554 ?
I1 Cs1 3.947(3) 2_575 ?
I1 Cs2 4.374(4) 2_575 ?
I2 Cs2 4.013(4) 1_556 ?
I2 Cs1 4.215(4) 1_455 ?
I2 Cs1 4.355(4) 2_475 ?
I3 Cs2 4.004(3) 2_565 ?
I4 Cs2 3.913(4) 1_556 ?
I4 Cs2 4.020(4) 2_565 ?
I4 Cs1 4.164(3) 1_455 ?
Br1 Cs2 3.627(4) 1_556 ?
Br2 Cs1 3.570(4) 1_455 ?
O1 Cs2 3.29(3) 1_655 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?

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
I2 Hg1 I1 153.25(10) . . ?
I2 Hg1 Br1 105.27(10) . . ?
I1 Hg1 Br1 101.11(10) . . ?
I4 Hg2 I3 127.58(9) . . ?
I4 Hg2 Br1 113.52(10) . . ?
I3 Hg2 Br1 108.18(10) . . ?
I4 Hg2 Br2 108.31(10) . . ?
I3 Hg2 Br2 103.09(10) . . ?
Br1 Hg2 Br2 88.35(11) . . ?
I4 Hg2 Cs1 166.63(7) . . ?
I3 Hg2 Cs1 65.62(7) . . ?
Br1 Hg2 Cs1 58.32(8) . . ?
Br2 Hg2 Cs1 62.84(8) . . ?
I4 Hg2 Cs2 64.96(6) . 2_565 ?
I3 Hg2 Cs2 64.52(6) . 2_565 ?
Br1 Hg2 Cs2 128.72(9) . 2_565 ?
Br2 Hg2 Cs2 142.62(8) . 2_565 ?
Cs1 Hg2 Cs2 128.30(5) . 2_565 ?
I4 Hg2 Cs2 60.27(6) . 1_556 ?
I3 Hg2 Cs2 138.02(7) . 1_556 ?
Br1 Hg2 Cs2 54.11(7) . 1_556 ?
Br2 Hg2 Cs2 112.85(8) . 1_556 ?
Cs1 Hg2 Cs2 112.42(5) . 1_556 ?
Cs2 Hg2 Cs2 95.83(5) 2_565 1_556 ?
I4 Hg2 Cs2 109.14(7) . . ?
I3 Hg2 Cs2 62.48(7) . . ?
Br1 Hg2 Cs2 128.61(8) . . ?
Br2 Hg2 Cs2 51.17(7) . . ?
Cs1 Hg2 Cs2 73.86(5) . . ?
Cs2 Hg2 Cs2 94.57(5) 2_565 . ?
Cs2 Hg2 Cs2 159.48(7) 1_556 . ?
O1 Cs1 Br2 83.0(5) . 1_655 ?
O1 Cs1 Br1 133.3(5) . . ?
Br2 Cs1 Br1 124.92(9) 1_655 . ?
O1 Cs1 Br2 94.1(5) . . ?
Br2 Cs1 Br2 173.41(11) 1_655 . ?
Br1 Cs1 Br2 61.18(7) . . ?
O1 Cs1 I1 137.5(4) . . ?
Br2 Cs1 I1 114.64(9) 1_655 . ?
Br1 Cs1 I1 69.33(7) . . ?
Br2 Cs1 I1 63.91(7) . . ?
O1 Cs1 I1 65.7(4) . 2_574 ?
Br2 Cs1 I1 108.98(8) 1_655 2_574 ?
Br1 Cs1 I1 122.69(9) . 2_574 ?
Br2 Cs1 I1 64.44(7) . 2_574 ?
I1 Cs1 I1 71.95(6) . 2_574 ?
O1 Cs1 I3 63.6(5) . . ?
Br2 Cs1 I3 117.52(9) 1_655 . ?
Br1 Cs1 I3 70.04(7) . . ?
Br2 Cs1 I3 65.83(7) . . ?
I1 Cs1 I3 125.90(8) . . ?
I1 Cs1 I3 103.01(8) 2_574 . ?
O1 Cs1 I4 96.1(4) . 1_655 ?
Br2 Cs1 I4 69.53(7) 1_655 1_655 ?
Br1 Cs1 I4 67.16(7) . 1_655 ?
Br2 Cs1 I4 116.76(7) . 1_655 ?
I1 Cs1 I4 125.94(7) . 1_655 ?
I1 Cs1 I4 161.59(7) 2_574 1_655 ?
I3 Cs1 I4 64.09(7) . 1_655 ?
O1 Cs1 I2 151.0(5) . 1_655 ?
Br2 Cs1 I2 69.31(7) 1_655 1_655 ?
Br1 Cs1 I2 63.34(8) . 1_655 ?
Br2 Cs1 I2 114.36(7) . 1_655 ?
I1 Cs1 I2 65.92(6) . 1_655 ?
I1 Cs1 I2 130.83(8) 2_574 1_655 ?
I3 Cs1 I2 121.69(7) . 1_655 ?
I4 Cs1 I2 66.75(6) 1_655 1_655 ?
O1 Cs1 Hg2 95.6(5) . . ?
Br2 Cs1 Hg2 146.52(8) 1_655 . ?
Br1 Cs1 Hg2 39.59(5) . . ?
Br2 Cs1 Hg2 39.47(6) . . ?
I1 Cs1 Hg2 88.83(7) . . ?
I1 Cs1 Hg2 100.64(7) 2_574 . ?
I3 Cs1 Hg2 37.88(4) . . ?
I4 Cs1 Hg2 77.41(6) 1_655 . ?
I2 Cs1 Hg2 102.63(7) 1_655 . ?
O1 Cs1 I2 102.5(5) . 2_674 ?
Br2 Cs1 I2 62.92(7) 1_655 2_674 ?
Br1 Cs1 I2 122.96(8) . 2_674 ?
Br2 Cs1 I2 112.27(8) . 2_674 ?
I1 Cs1 I2 60.07(7) . 2_674 ?
I1 Cs1 I2 64.53(6) 2_574 2_674 ?
I3 Cs1 I2 165.10(7) . 2_674 ?
I4 Cs1 I2 125.67(8) 1_655 2_674 ?
I2 Cs1 I2 72.98(6) 1_655 2_674 ?
Hg2 Cs1 I2 147.99(6) . 2_674 ?
O1 Cs1 Cs2 39.0(5) . 1_655 ?
Br2 Cs1 Cs2 44.01(6) 1_655 1_655 ?
Br1 Cs1 Cs2 145.79(8) . 1_655 ?
Br2 Cs1 Cs2 133.03(7) . 1_655 ?
I1 Cs1 Cs2 142.91(6) . 1_655 ?
I1 Cs1 Cs2 86.73(7) 2_574 1_655 ?
I3 Cs1 Cs2 87.73(6) . 1_655 ?
I4 Cs1 Cs2 79.94(6) 1_655 1_655 ?
I2 Cs1 Cs2 112.55(7) 1_655 1_655 ?
Hg2 Cs1 Cs2 125.54(7) . 1_655 ?
I2 Cs1 Cs2 83.56(6) 2_674 1_655 ?
O1 Cs2 Br2 83.7(5) 1_455 . ?
O1 Cs2 Br1 133.8(4) 1_455 1_554 ?
Br2 Cs2 Br1 118.74(10) . 1_554 ?
O1 Cs2 I4 73.0(5) 1_455 1_554 ?
Br2 Cs2 I4 155.00(10) . 1_554 ?
Br1 Cs2 I4 74.16(8) 1_554 1_554 ?
O1 Cs2 I3 130.0(5) 1_455 2_564 ?
Br2 Cs2 I3 134.32(9) . 2_564 ?
Br1 Cs2 I3 63.64(7) 1_554 2_564 ?
I4 Cs2 I3 69.95(7) 1_554 2_564 ?
O1 Cs2 I2 67.8(4) 1_455 1_554 ?
Br2 Cs2 I2 92.03(9) . 1_554 ?
Br1 Cs2 I2 71.34(8) 1_554 1_554 ?
I4 Cs2 I2 71.10(7) 1_554 1_554 ?
I3 Cs2 I2 126.41(7) 2_564 1_554 ?
O1 Cs2 I4 65.6(4) 1_455 2_564 ?
Br2 Cs2 I4 101.92(8) . 2_564 ?
Br1 Cs2 I4 134.75(8) 1_554 2_564 ?
I4 Cs2 I4 76.87(6) 1_554 2_564 ?
I3 Cs2 I4 74.14(7) 2_564 2_564 ?
I2 Cs2 I4 129.13(9) 1_554 2_564 ?
O1 Cs2 I3 118.0(4) 1_455 . ?
Br2 Cs2 I3 68.11(8) . . ?
Br1 Cs2 I3 108.04(9) 1_554 . ?
I4 Cs2 I3 131.14(8) 1_554 . ?
I3 Cs2 I3 68.49(6) 2_564 . ?
I2 Cs2 I3 157.44(8) 1_554 . ?
I4 Cs2 I3 68.07(6) 2_564 . ?
O1 Cs2 Hg2 100.6(4) 1_455 2_564 ?
Br2 Cs2 Hg2 119.65(8) . 2_564 ?
Br1 Cs2 Hg2 100.95(7) 1_554 2_564 ?
I4 Cs2 Hg2 74.56(6) 1_554 2_564 ?
I3 Cs2 Hg2 37.60(4) 2_564 2_564 ?
I2 Cs2 Hg2 145.62(7) 1_554 2_564 ?
I4 Cs2 Hg2 37.23(5) 2_564 2_564 ?
I3 Cs2 Hg2 56.86(5) . 2_564 ?
O1 Cs2 I1 120.0(5) 1_455 2_574 ?
Br2 Cs2 I1 62.73(7) . 2_574 ?
Br1 Cs2 I1 56.63(6) 1_554 2_574 ?
I4 Cs2 I1 121.83(6) 1_554 2_574 ?
I3 Cs2 I1 107.87(8) 2_564 2_574 ?
I2 Cs2 I1 65.57(7) 1_554 2_574 ?
I4 Cs2 I1 161.07(7) 2_564 2_574 ?
I3 Cs2 I1 94.77(7) . 2_574 ?
Hg2 Cs2 I1 138.79(7) 2_564 2_574 ?
O1 Cs2 Hg2 106.2(4) 1_455 1_554 ?
Br2 Cs2 Hg2 153.81(8) . 1_554 ?
Br1 Cs2 Hg2 38.02(5) 1_554 1_554 ?
I4 Cs2 Hg2 36.57(5) 1_554 1_554 ?
I3 Cs2 Hg2 56.25(4) 2_564 1_554 ?
I2 Cs2 Hg2 70.51(6) 1_554 1_554 ?
I4 Cs2 Hg2 104.25(6) 2_564 1_554 ?
I3 Cs2 Hg2 123.55(7) . 1_554 ?
Hg2 Cs2 Hg2 83.00(4) 2_564 1_554 ?
I1 Cs2 Hg2 91.77(5) 2_574 1_554 ?
O1 Cs2 Hg2 90.3(4) 1_455 . ?
Br2 Cs2 Hg2 37.67(6) . . ?
Br1 Cs2 Hg2 132.91(8) 1_554 . ?
I4 Cs2 Hg2 147.77(7) 1_554 . ?
I3 Cs2 Hg2 103.79(6) 2_564 . ?
I2 Cs2 Hg2 128.40(6) 1_554 . ?
I4 Cs2 Hg2 71.09(5) 2_564 . ?
I3 Cs2 Hg2 35.94(4) . . ?
Hg2 Cs2 Hg2 81.98(4) 2_564 . ?
I1 Cs2 Hg2 90.37(5) 2_574 . ?
Hg2 Cs2 Hg2 159.48(7) 1_554 . ?
Hg1 I1 Cs1 88.52(8) . . ?
Hg1 I1 Cs1 101.81(8) . 2_575 ?
Cs1 I1 Cs1 121.52(9) . 2_575 ?
Hg1 I1 Cs2 96.97(9) . 2_575 ?
Cs1 I1 Cs2 156.98(7) . 2_575 ?
Cs1 I1 Cs2 79.32(7) 2_575 2_575 ?
Hg1 I2 Cs2 88.89(8) . 1_556 ?
Hg1 I2 Cs1 91.74(9) . 1_455 ?
Cs2 I2 Cs1 109.53(8) 1_556 1_455 ?
Hg1 I2 Cs1 108.10(8) . 2_475 ?
Cs2 I2 Cs1 139.03(8) 1_556 2_475 ?
Cs1 I2 Cs1 106.96(8) 1_455 2_475 ?
Hg2 I3 Cs2 77.88(8) . 2_565 ?
Hg2 I3 Cs1 76.50(7) . . ?
Cs2 I3 Cs1 150.79(7) 2_565 . ?
Hg2 I3 Cs2 81.58(8) . . ?
Cs2 I3 Cs2 107.79(9) 2_565 . ?
Cs1 I3 Cs2 82.06(7) . . ?
Hg2 I4 Cs2 83.16(8) . 1_556 ?
Hg2 I4 Cs2 77.81(8) . 2_565 ?
Cs2 I4 Cs2 111.05(8) 1_556 2_565 ?
Hg2 I4 Cs1 85.20(8) . 1_455 ?
Cs2 I4 Cs1 112.61(8) 1_556 1_455 ?
Cs2 I4 Cs1 130.45(7) 2_565 1_455 ?
Hg2 Br1 Hg1 93.26(10) . . ?
Hg2 Br1 Cs2 87.87(10) . 1_556 ?
Hg1 Br1 Cs2 91.04(9) . 1_556 ?
Hg2 Br1 Cs1 82.09(9) . . ?
Hg1 Br1 Cs1 88.31(9) . . ?
Cs2 Br1 Cs1 169.89(10) 1_556 . ?
Hg2 Br2 Cs2 91.16(10) . . ?
Hg2 Br2 Cs1 96.22(10) . 1_455 ?
Cs2 Br2 Cs1 91.74(9) . 1_455 ?
Hg2 Br2 Cs1 77.69(8) . . ?
Cs2 Br2 Cs1 90.92(8) . . ?
Cs1 Br2 Cs1 173.41(11) 1_455 . ?
Cs2 O1 Cs1 101.4(7) 1_655 . ?
Cs2 O1 H1A 111.1 1_655 . ?
Cs1 O1 H1A 111.2 . . ?
Cs2 O1 H1B 111.7 1_655 . ?
Cs1 O1 H1B 111.8 . . ?
H1A O1 H1B 109.4 . . ?

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
I4 Hg2 Cs1 O1 -140.3(5) . . . . ?
I3 Hg2 Cs1 O1 31.3(4) . . . . ?
Br1 Hg2 Cs1 O1 164.3(4) . . . . ?
Br2 Hg2 Cs1 O1 -89.5(4) . . . . ?
Cs2 Hg2 Cs1 O1 47.6(4) 2_565 . . . ?
Cs2 Hg2 Cs1 O1 165.4(4) 1_556 . . . ?
Cs2 Hg2 Cs1 O1 -35.4(4) . . . . ?
I4 Hg2 Cs1 Br2 133.8(3) . . . 1_655 ?
I3 Hg2 Cs1 Br2 -54.58(15) . . . 1_655 ?
Br1 Hg2 Cs1 Br2 78.44(16) . . . 1_655 ?
Br2 Hg2 Cs1 Br2 -175.38(19) . . . 1_655 ?
Cs2 Hg2 Cs1 Br2 -38.25(17) 2_565 . . 1_655 ?
Cs2 Hg2 Cs1 Br2 79.53(15) 1_556 . . 1_655 ?
Cs2 Hg2 Cs1 Br2 -121.19(15) . . . 1_655 ?
I4 Hg2 Cs1 Br1 55.4(3) . . . . ?
I3 Hg2 Cs1 Br1 -133.02(11) . . . . ?
Br2 Hg2 Cs1 Br1 106.18(12) . . . . ?
Cs2 Hg2 Cs1 Br1 -116.69(11) 2_565 . . . ?
Cs2 Hg2 Cs1 Br1 1.09(9) 1_556 . . . ?
Cs2 Hg2 Cs1 Br1 160.37(10) . . . . ?
I4 Hg2 Cs1 Br2 -50.8(3) . . . . ?
I3 Hg2 Cs1 Br2 120.80(10) . . . . ?
Br1 Hg2 Cs1 Br2 -106.18(12) . . . . ?
Cs2 Hg2 Cs1 Br2 137.12(10) 2_565 . . . ?
Cs2 Hg2 Cs1 Br2 -105.10(9) 1_556 . . . ?
Cs2 Hg2 Cs1 Br2 54.18(8) . . . . ?
I4 Hg2 Cs1 I1 -2.7(3) . . . . ?
I3 Hg2 Cs1 I1 168.94(8) . . . . ?
Br1 Hg2 Cs1 I1 -58.04(9) . . . . ?
Br2 Hg2 Cs1 I1 48.14(8) . . . . ?
Cs2 Hg2 Cs1 I1 -174.73(6) 2_565 . . . ?
Cs2 Hg2 Cs1 I1 -56.95(6) 1_556 . . . ?
Cs2 Hg2 Cs1 I1 102.33(6) . . . . ?
I4 Hg2 Cs1 I1 -74.1(3) . . . 2_574 ?
I3 Hg2 Cs1 I1 97.55(9) . . . 2_574 ?
Br1 Hg2 Cs1 I1 -129.43(11) . . . 2_574 ?
Br2 Hg2 Cs1 I1 -23.24(8) . . . 2_574 ?
Cs2 Hg2 Cs1 I1 113.88(8) 2_565 . . 2_574 ?
Cs2 Hg2 Cs1 I1 -128.34(7) 1_556 . . 2_574 ?
Cs2 Hg2 Cs1 I1 30.94(6) . . . 2_574 ?
I4 Hg2 Cs1 I3 -171.6(3) . . . . ?
Br1 Hg2 Cs1 I3 133.02(11) . . . . ?
Br2 Hg2 Cs1 I3 -120.80(10) . . . . ?
Cs2 Hg2 Cs1 I3 16.33(7) 2_565 . . . ?
Cs2 Hg2 Cs1 I3 134.10(8) 1_556 . . . ?
Cs2 Hg2 Cs1 I3 -66.62(7) . . . . ?
I4 Hg2 Cs1 I4 124.6(3) . . . 1_655 ?
I3 Hg2 Cs1 I4 -63.75(8) . . . 1_655 ?
Br1 Hg2 Cs1 I4 69.27(10) . . . 1_655 ?
Br2 Hg2 Cs1 I4 175.45(8) . . . 1_655 ?
Cs2 Hg2 Cs1 I4 -47.43(8) 2_565 . . 1_655 ?
Cs2 Hg2 Cs1 I4 70.35(7) 1_556 . . 1_655 ?
Cs2 Hg2 Cs1 I4 -130.37(5) . . . 1_655 ?
I4 Hg2 Cs1 I2 62.3(3) . . . 1_655 ?
I3 Hg2 Cs1 I2 -126.07(8) . . . 1_655 ?
Br1 Hg2 Cs1 I2 6.95(9) . . . 1_655 ?
Br2 Hg2 Cs1 I2 113.13(9) . . . 1_655 ?
Cs2 Hg2 Cs1 I2 -109.75(7) 2_565 . . 1_655 ?
Cs2 Hg2 Cs1 I2 8.03(8) 1_556 . . 1_655 ?
Cs2 Hg2 Cs1 I2 167.31(6) . . . 1_655 ?
I4 Hg2 Cs1 I2 -15.7(4) . . . 2_674 ?
I3 Hg2 Cs1 I2 155.90(14) . . . 2_674 ?
Br1 Hg2 Cs1 I2 -71.09(14) . . . 2_674 ?
Br2 Hg2 Cs1 I2 35.10(14) . . . 2_674 ?
Cs2 Hg2 Cs1 I2 172.22(10) 2_565 . . 2_674 ?
Cs2 Hg2 Cs1 I2 -70.00(13) 1_556 . . 2_674 ?
Cs2 Hg2 Cs1 I2 89.28(12) . . . 2_674 ?
I4 Hg2 Cs1 Cs2 -167.7(3) . . . 1_655 ?
I3 Hg2 Cs1 Cs2 3.95(8) . . . 1_655 ?
Br1 Hg2 Cs1 Cs2 136.96(11) . . . 1_655 ?
Br2 Hg2 Cs1 Cs2 -116.85(10) . . . 1_655 ?
Cs2 Hg2 Cs1 Cs2 20.27(9) 2_565 . . 1_655 ?
Cs2 Hg2 Cs1 Cs2 138.05(7) 1_556 . . 1_655 ?
Cs2 Hg2 Cs1 Cs2 -62.67(6) . . . 1_655 ?
I4 Hg2 Cs2 O1 19.2(5) . . . 1_455 ?
I3 Hg2 Cs2 O1 142.4(5) . . . 1_455 ?
Br1 Hg2 Cs2 O1 -125.6(5) . . . 1_455 ?
Br2 Hg2 Cs2 O1 -79.3(5) . . . 1_455 ?
Cs1 Hg2 Cs2 O1 -147.1(5) . . . 1_455 ?
Cs2 Hg2 Cs2 O1 84.3(5) 2_565 . . 1_455 ?
Cs2 Hg2 Cs2 O1 -36.0(5) 1_556 . . 1_455 ?
I4 Hg2 Cs2 Br2 98.48(12) . . . . ?
I3 Hg2 Cs2 Br2 -138.35(12) . . . . ?
Br1 Hg2 Cs2 Br2 -46.38(14) . . . . ?
Cs1 Hg2 Cs2 Br2 -67.84(10) . . . . ?
Cs2 Hg2 Cs2 Br2 163.53(10) 2_565 . . . ?
Cs2 Hg2 Cs2 Br2 43.2(2) 1_556 . . . ?
I4 Hg2 Cs2 Br1 -178.96(11) . . . 1_554 ?
I3 Hg2 Cs2 Br1 -55.79(12) . . . 1_554 ?
Br1 Hg2 Cs2 Br1 36.18(12) . . . 1_554 ?
Br2 Hg2 Cs2 Br1 82.55(14) . . . 1_554 ?
Cs1 Hg2 Cs2 Br1 14.71(10) . . . 1_554 ?
Cs2 Hg2 Cs2 Br1 -113.91(10) 2_565 . . 1_554 ?
Cs2 Hg2 Cs2 Br1 125.80(18) 1_556 . . 1_554 ?
I4 Hg2 Cs2 I4 -38.11(13) . . . 1_554 ?
I3 Hg2 Cs2 I4 85.06(15) . . . 1_554 ?
Br1 Hg2 Cs2 I4 177.03(13) . . . 1_554 ?
Br2 Hg2 Cs2 I4 -136.60(17) . . . 1_554 ?
Cs1 Hg2 Cs2 I4 155.56(13) . . . 1_554 ?
Cs2 Hg2 Cs2 I4 26.94(16) 2_565 . . 1_554 ?
Cs2 Hg2 Cs2 I4 -93.4(2) 1_556 . . 1_554 ?
I4 Hg2 Cs2 I3 -112.29(9) . . . 2_564 ?
I3 Hg2 Cs2 I3 10.88(7) . . . 2_564 ?
Br1 Hg2 Cs2 I3 102.85(12) . . . 2_564 ?
Br2 Hg2 Cs2 I3 149.22(12) . . . 2_564 ?
Cs1 Hg2 Cs2 I3 81.38(8) . . . 2_564 ?
Cs2 Hg2 Cs2 I3 -47.24(9) 2_565 . . 2_564 ?
Cs2 Hg2 Cs2 I3 -167.53(15) 1_556 . . 2_564 ?
I4 Hg2 Cs2 I2 80.71(11) . . . 1_554 ?
I3 Hg2 Cs2 I2 -156.12(10) . . . 1_554 ?
Br1 Hg2 Cs2 I2 -64.15(14) . . . 1_554 ?
Br2 Hg2 Cs2 I2 -17.77(11) . . . 1_554 ?
Cs1 Hg2 Cs2 I2 -85.62(10) . . . 1_554 ?
Cs2 Hg2 Cs2 I2 145.76(6) 2_565 . . 1_554 ?
Cs2 Hg2 Cs2 I2 25.5(3) 1_556 . . 1_554 ?
I4 Hg2 Cs2 I4 -44.72(8) . . . 2_564 ?
I3 Hg2 Cs2 I4 78.45(9) . . . 2_564 ?
Br1 Hg2 Cs2 I4 170.42(11) . . . 2_564 ?
Br2 Hg2 Cs2 I4 -143.21(11) . . . 2_564 ?
Cs1 Hg2 Cs2 I4 148.95(6) . . . 2_564 ?
Cs2 Hg2 Cs2 I4 20.33(7) 2_565 . . 2_564 ?
Cs2 Hg2 Cs2 I4 -99.96(19) 1_556 . . 2_564 ?
I4 Hg2 Cs2 I3 -123.17(10) . . . . ?
Br1 Hg2 Cs2 I3 91.97(13) . . . . ?
Br2 Hg2 Cs2 I3 138.35(12) . . . . ?
Cs1 Hg2 Cs2 I3 70.50(8) . . . . ?
Cs2 Hg2 Cs2 I3 -58.12(8) 2_565 . . . ?
Cs2 Hg2 Cs2 I3 -178.4(2) 1_556 . . . ?
I4 Hg2 Cs2 Hg2 -81.44(8) . . . 2_564 ?
I3 Hg2 Cs2 Hg2 41.74(7) . . . 2_564 ?
Br1 Hg2 Cs2 Hg2 133.70(10) . . . 2_564 ?
Br2 Hg2 Cs2 Hg2 -179.92(10) . . . 2_564 ?
Cs1 Hg2 Cs2 Hg2 112.24(5) . . . 2_564 ?
Cs2 Hg2 Cs2 Hg2 -16.38(7) 2_565 . . 2_564 ?
Cs2 Hg2 Cs2 Hg2 -136.68(17) 1_556 . . 2_564 ?
I4 Hg2 Cs2 I1 139.19(7) . . . 2_574 ?
I3 Hg2 Cs2 I1 -97.63(9) . . . 2_574 ?
Br1 Hg2 Cs2 I1 -5.66(11) . . . 2_574 ?
Br2 Hg2 Cs2 I1 40.71(10) . . . 2_574 ?
Cs1 Hg2 Cs2 I1 -27.13(5) . . . 2_574 ?
Cs2 Hg2 Cs2 I1 -155.75(4) 2_565 . . 2_574 ?
Cs2 Hg2 Cs2 I1 84.0(2) 1_556 . . 2_574 ?
I4 Hg2 Cs2 Hg2 -124.76(19) . . . 1_554 ?
I3 Hg2 Cs2 Hg2 -1.6(2) . . . 1_554 ?
Br1 Hg2 Cs2 Hg2 90.4(2) . . . 1_554 ?
Br2 Hg2 Cs2 Hg2 136.8(2) . . . 1_554 ?
Cs1 Hg2 Cs2 Hg2 68.9(2) . . . 1_554 ?
Cs2 Hg2 Cs2 Hg2 -59.7(2) 2_565 . . 1_554 ?
Cs2 Hg2 Cs2 Hg2 180.0 1_556 . . 1_554 ?
I2 Hg1 I1 Cs1 -160.2(2) . . . . ?
Br1 Hg1 I1 Cs1 29.33(8) . . . . ?
I2 Hg1 I1 Cs1 77.8(2) . . . 2_575 ?
Br1 Hg1 I1 Cs1 -92.60(9) . . . 2_575 ?
I2 Hg1 I1 Cs2 -2.7(2) . . . 2_575 ?
Br1 Hg1 I1 Cs2 -173.09(7) . . . 2_575 ?
O1 Cs1 I1 Hg1 107.7(7) . . . . ?
Br2 Cs1 I1 Hg1 -144.72(9) 1_655 . . . ?
Br1 Cs1 I1 Hg1 -24.72(7) . . . . ?
Br2 Cs1 I1 Hg1 42.39(8) . . . . ?
I1 Cs1 I1 Hg1 112.16(7) 2_574 . . . ?
I3 Cs1 I1 Hg1 18.93(10) . . . . ?
I4 Cs1 I1 Hg1 -62.93(10) 1_655 . . . ?
I2 Cs1 I1 Hg1 -93.83(8) 1_655 . . . ?
Hg2 Cs1 I1 Hg1 10.57(6) . . . . ?
I2 Cs1 I1 Hg1 -177.36(8) 2_674 . . . ?
Cs2 Cs1 I1 Hg1 170.13(10) 1_655 . . . ?
O1 Cs1 I1 Cs1 -149.4(7) . . . 2_575 ?
Br2 Cs1 I1 Cs1 -41.76(12) 1_655 . . 2_575 ?
Br1 Cs1 I1 Cs1 78.24(10) . . . 2_575 ?
Br2 Cs1 I1 Cs1 145.35(9) . . . 2_575 ?
I1 Cs1 I1 Cs1 -144.88(7) 2_574 . . 2_575 ?
I3 Cs1 I1 Cs1 121.89(9) . . . 2_575 ?
I4 Cs1 I1 Cs1 40.03(12) 1_655 . . 2_575 ?
I2 Cs1 I1 Cs1 9.13(8) 1_655 . . 2_575 ?
Hg2 Cs1 I1 Cs1 113.53(8) . . . 2_575 ?
I2 Cs1 I1 Cs1 -74.40(9) 2_674 . . 2_575 ?
Cs2 Cs1 I1 Cs1 -86.91(13) 1_655 . . 2_575 ?
O1 Cs1 I1 Cs2 3.2(7) . . . 2_575 ?
Br2 Cs1 I1 Cs2 110.81(18) 1_655 . . 2_575 ?
Br1 Cs1 I1 Cs2 -129.19(19) . . . 2_575 ?
Br2 Cs1 I1 Cs2 -62.08(19) . . . 2_575 ?
I1 Cs1 I1 Cs2 7.7(2) 2_574 . . 2_575 ?
I3 Cs1 I1 Cs2 -85.53(19) . . . 2_575 ?
I4 Cs1 I1 Cs2 -167.39(15) 1_655 . . 2_575 ?
I2 Cs1 I1 Cs2 161.71(19) 1_655 . . 2_575 ?
Hg2 Cs1 I1 Cs2 -93.89(18) . . . 2_575 ?
I2 Cs1 I1 Cs2 78.17(18) 2_674 . . 2_575 ?
Cs2 Cs1 I1 Cs2 65.7(2) 1_655 . . 2_575 ?
I1 Hg1 I2 Cs2 -154.8(2) . . . 1_556 ?
Br1 Hg1 I2 Cs2 15.43(9) . . . 1_556 ?
I1 Hg1 I2 Cs1 95.7(2) . . . 1_455 ?
Br1 Hg1 I2 Cs1 -94.08(9) . . . 1_455 ?
I1 Hg1 I2 Cs1 -12.8(2) . . . 2_475 ?
Br1 Hg1 I2 Cs1 157.45(8) . . . 2_475 ?
I4 Hg2 I3 Cs2 -16.58(11) . . . 2_565 ?
Br1 Hg2 I3 Cs2 124.94(9) . . . 2_565 ?
Br2 Hg2 I3 Cs2 -142.45(9) . . . 2_565 ?
Cs1 Hg2 I3 Cs2 165.86(7) . . . 2_565 ?
Cs2 Hg2 I3 Cs2 68.82(10) 1_556 . . 2_565 ?
Cs2 Hg2 I3 Cs2 -110.34(8) . . . 2_565 ?
I4 Hg2 I3 Cs1 177.56(10) . . . . ?
Br1 Hg2 I3 Cs1 -40.91(9) . . . . ?
Br2 Hg2 I3 Cs1 51.69(9) . . . . ?
Cs2 Hg2 I3 Cs1 -165.86(7) 2_565 . . . ?
Cs2 Hg2 I3 Cs1 -97.03(10) 1_556 . . . ?
Cs2 Hg2 I3 Cs1 83.80(6) . . . . ?
I4 Hg2 I3 Cs2 93.76(10) . . . . ?
Br1 Hg2 I3 Cs2 -124.71(9) . . . . ?
Br2 Hg2 I3 Cs2 -32.11(9) . . . . ?
Cs1 Hg2 I3 Cs2 -83.80(6) . . . . ?
Cs2 Hg2 I3 Cs2 110.34(8) 2_565 . . . ?
Cs2 Hg2 I3 Cs2 179.17(10) 1_556 . . . ?
O1 Cs1 I3 Hg2 -144.8(5) . . . . ?
Br2 Cs1 I3 Hg2 149.54(9) 1_655 . . . ?
Br1 Cs1 I3 Hg2 29.71(7) . . . . ?
Br2 Cs1 I3 Hg2 -36.76(7) . . . . ?
I1 Cs1 I3 Hg2 -13.69(10) . . . . ?
I1 Cs1 I3 Hg2 -90.67(8) 2_574 . . . ?
I4 Cs1 I3 Hg2 103.30(8) 1_655 . . . ?
I2 Cs1 I3 Hg2 67.97(9) 1_655 . . . ?
I2 Cs1 I3 Hg2 -122.6(3) 2_674 . . . ?
Cs2 Cs1 I3 Hg2 -176.79(6) 1_655 . . . ?
O1 Cs1 I3 Cs2 -174.1(5) . . . 2_565 ?
Br2 Cs1 I3 Cs2 120.24(16) 1_655 . . 2_565 ?
Br1 Cs1 I3 Cs2 0.41(17) . . . 2_565 ?
Br2 Cs1 I3 Cs2 -66.07(16) . . . 2_565 ?
I1 Cs1 I3 Cs2 -43.0(2) . . . 2_565 ?
I1 Cs1 I3 Cs2 -119.98(16) 2_574 . . 2_565 ?
I4 Cs1 I3 Cs2 73.99(16) 1_655 . . 2_565 ?
I2 Cs1 I3 Cs2 38.7(2) 1_655 . . 2_565 ?
Hg2 Cs1 I3 Cs2 -29.31(13) . . . 2_565 ?
I2 Cs1 I3 Cs2 -152.0(2) 2_674 . . 2_565 ?
Cs2 Cs1 I3 Cs2 153.90(16) 1_655 . . 2_565 ?
O1 Cs1 I3 Cs2 -61.6(5) . . . . ?
Br2 Cs1 I3 Cs2 -127.27(9) 1_655 . . . ?
Br1 Cs1 I3 Cs2 112.90(8) . . . . ?
Br2 Cs1 I3 Cs2 46.43(6) . . . . ?
I1 Cs1 I3 Cs2 69.50(9) . . . . ?
I1 Cs1 I3 Cs2 -7.48(6) 2_574 . . . ?
I4 Cs1 I3 Cs2 -173.51(6) 1_655 . . . ?
I2 Cs1 I3 Cs2 151.16(7) 1_655 . . . ?
Hg2 Cs1 I3 Cs2 83.19(8) . . . . ?
I2 Cs1 I3 Cs2 -39.5(3) 2_674 . . . ?
Cs2 Cs1 I3 Cs2 -93.60(7) 1_655 . . . ?
O1 Cs2 I3 Hg2 -43.7(5) 1_455 . . . ?
Br2 Cs2 I3 Hg2 25.96(8) . . . . ?
Br1 Cs2 I3 Hg2 140.43(8) 1_554 . . . ?
I4 Cs2 I3 Hg2 -135.12(10) 1_554 . . . ?
I3 Cs2 I3 Hg2 -168.64(7) 2_564 . . . ?
I2 Cs2 I3 Hg2 55.8(2) 1_554 . . . ?
I4 Cs2 I3 Hg2 -87.73(8) 2_564 . . . ?
Hg2 Cs2 I3 Hg2 -128.08(8) 2_564 . . . ?
I1 Cs2 I3 Hg2 84.02(7) 2_574 . . . ?
Hg2 Cs2 I3 Hg2 179.33(8) 1_554 . . . ?
O1 Cs2 I3 Cs2 30.6(5) 1_455 . . 2_565 ?
Br2 Cs2 I3 Cs2 100.27(8) . . . 2_565 ?
Br1 Cs2 I3 Cs2 -145.26(9) 1_554 . . 2_565 ?
I4 Cs2 I3 Cs2 -60.81(12) 1_554 . . 2_565 ?
I3 Cs2 I3 Cs2 -94.33(10) 2_564 . . 2_565 ?
I2 Cs2 I3 Cs2 130.09(16) 1_554 . . 2_565 ?
I4 Cs2 I3 Cs2 -13.42(6) 2_564 . . 2_565 ?
Hg2 Cs2 I3 Cs2 -53.77(7) 2_564 . . 2_565 ?
I1 Cs2 I3 Cs2 158.33(5) 2_574 . . 2_565 ?
Hg2 Cs2 I3 Cs2 -106.36(10) 1_554 . . 2_565 ?
Hg2 Cs2 I3 Cs2 74.31(7) . . . 2_565 ?
O1 Cs2 I3 Cs1 -121.2(5) 1_455 . . . ?
Br2 Cs2 I3 Cs1 -51.47(8) . . . . ?
Br1 Cs2 I3 Cs1 63.00(8) 1_554 . . . ?
I4 Cs2 I3 Cs1 147.45(9) 1_554 . . . ?
I3 Cs2 I3 Cs1 113.93(6) 2_564 . . . ?
I2 Cs2 I3 Cs1 -21.6(2) 1_554 . . . ?
I4 Cs2 I3 Cs1 -165.16(6) 2_564 . . . ?
Hg2 Cs2 I3 Cs1 154.50(6) 2_564 . . . ?
I1 Cs2 I3 Cs1 6.60(5) 2_574 . . . ?
Hg2 Cs2 I3 Cs1 101.90(8) 1_554 . . . ?
Hg2 Cs2 I3 Cs1 -77.43(7) . . . . ?
I3 Hg2 I4 Cs2 129.85(10) . . . 1_556 ?
Br1 Hg2 I4 Cs2 -10.01(10) . . . 1_556 ?
Br2 Hg2 I4 Cs2 -106.39(9) . . . 1_556 ?
Cs1 Hg2 I4 Cs2 -59.8(3) . . . 1_556 ?
Cs2 Hg2 I4 Cs2 113.33(7) 2_565 . . 1_556 ?
Cs2 Hg2 I4 Cs2 -160.63(7) . . . 1_556 ?
I3 Hg2 I4 Cs2 16.52(10) . . . 2_565 ?
Br1 Hg2 I4 Cs2 -123.34(10) . . . 2_565 ?
Br2 Hg2 I4 Cs2 140.28(9) . . . 2_565 ?
Cs1 Hg2 I4 Cs2 -173.1(3) . . . 2_565 ?
Cs2 Hg2 I4 Cs2 -113.33(7) 1_556 . . 2_565 ?
Cs2 Hg2 I4 Cs2 86.04(6) . . . 2_565 ?
I3 Hg2 I4 Cs1 -116.66(11) . . . 1_455 ?
Br1 Hg2 I4 Cs1 103.48(10) . . . 1_455 ?
Br2 Hg2 I4 Cs1 7.11(9) . . . 1_455 ?
Cs1 Hg2 I4 Cs1 53.7(3) . . . 1_455 ?
Cs2 Hg2 I4 Cs1 -133.18(7) 2_565 . . 1_455 ?
Cs2 Hg2 I4 Cs1 113.49(7) 1_556 . . 1_455 ?
Cs2 Hg2 I4 Cs1 -47.14(7) . . . 1_455 ?
I4 Hg2 Br1 Hg1 -80.18(11) . . . . ?
I3 Hg2 Br1 Hg1 132.34(8) . . . . ?
Br2 Hg2 Br1 Hg1 29.10(9) . . . . ?
Cs1 Hg2 Br1 Hg1 87.84(9) . . . . ?
Cs2 Hg2 Br1 Hg1 -156.13(7) 2_565 . . . ?
Cs2 Hg2 Br1 Hg1 -90.92(9) 1_556 . . . ?
Cs2 Hg2 Br1 Hg1 63.44(12) . . . . ?
I4 Hg2 Br1 Cs2 10.74(11) . . . 1_556 ?
I3 Hg2 Br1 Cs2 -136.73(8) . . . 1_556 ?
Br2 Hg2 Br1 Cs2 120.02(9) . . . 1_556 ?
Cs1 Hg2 Br1 Cs2 178.76(10) . . . 1_556 ?
Cs2 Hg2 Br1 Cs2 -65.21(11) 2_565 . . 1_556 ?
Cs2 Hg2 Br1 Cs2 154.37(9) . . . 1_556 ?
I4 Hg2 Br1 Cs1 -168.02(8) . . . . ?
I3 Hg2 Br1 Cs1 44.50(10) . . . . ?
Br2 Hg2 Br1 Cs1 -58.74(9) . . . . ?
Cs2 Hg2 Br1 Cs1 116.03(9) 2_565 . . . ?
Cs2 Hg2 Br1 Cs1 -178.76(10) 1_556 . . . ?
Cs2 Hg2 Br1 Cs1 -24.40(11) . . . . ?
I2 Hg1 Br1 Hg2 70.80(11) . . . . ?
I1 Hg1 Br1 Hg2 -113.65(10) . . . . ?
I2 Hg1 Br1 Cs2 -17.12(10) . . . 1_556 ?
I1 Hg1 Br1 Cs2 158.43(8) . . . 1_556 ?
I2 Hg1 Br1 Cs1 152.78(9) . . . . ?
I1 Hg1 Br1 Cs1 -31.67(9) . . . . ?
O1 Cs1 Br1 Hg2 -21.8(6) . . . . ?
Br2 Cs1 Br1 Hg2 -138.77(11) 1_655 . . . ?
Br2 Cs1 Br1 Hg2 44.17(8) . . . . ?
I1 Cs1 Br1 Hg2 114.96(9) . . . . ?
I1 Cs1 Br1 Hg2 64.42(12) 2_574 . . . ?
I3 Cs1 Br1 Hg2 -28.53(7) . . . . ?
I4 Cs1 Br1 Hg2 -97.95(9) 1_655 . . . ?
I2 Cs1 Br1 Hg2 -172.41(10) 1_655 . . . ?
I2 Cs1 Br1 Hg2 143.30(9) 2_674 . . . ?
Cs2 Cs1 Br1 Hg2 -81.00(15) 1_655 . . . ?
O1 Cs1 Br1 Hg1 -115.3(6) . . . . ?
Br2 Cs1 Br1 Hg1 127.71(11) 1_655 . . . ?
Br2 Cs1 Br1 Hg1 -49.35(8) . . . . ?
I1 Cs1 Br1 Hg1 21.44(7) . . . . ?
I1 Cs1 Br1 Hg1 -29.10(11) 2_574 . . . ?
I3 Cs1 Br1 Hg1 -122.05(9) . . . . ?
I4 Cs1 Br1 Hg1 168.53(9) 1_655 . . . ?
I2 Cs1 Br1 Hg1 94.07(9) 1_655 . . . ?
Hg2 Cs1 Br1 Hg1 -93.52(10) . . . . ?
I2 Cs1 Br1 Hg1 49.78(11) 2_674 . . . ?
Cs2 Cs1 Br1 Hg1 -174.52(11) 1_655 . . . ?
O1 Cs1 Br1 Cs2 -28.8(9) . . . 1_556 ?
Br2 Cs1 Br1 Cs2 -145.8(6) 1_655 . . 1_556 ?
Br2 Cs1 Br1 Cs2 37.1(6) . . . 1_556 ?
I1 Cs1 Br1 Cs2 107.9(7) . . . 1_556 ?
I1 Cs1 Br1 Cs2 57.4(7) 2_574 . . 1_556 ?
I3 Cs1 Br1 Cs2 -35.6(6) . . . 1_556 ?
I4 Cs1 Br1 Cs2 -105.0(7) 1_655 . . 1_556 ?
I2 Cs1 Br1 Cs2 -179.5(7) 1_655 . . 1_556 ?
Hg2 Cs1 Br1 Cs2 -7.1(6) . . . 1_556 ?
I2 Cs1 Br1 Cs2 136.2(6) 2_674 . . 1_556 ?
Cs2 Cs1 Br1 Cs2 -88.1(7) 1_655 . . 1_556 ?
I4 Hg2 Br2 Cs2 -100.19(9) . . . . ?
I3 Hg2 Br2 Cs2 37.24(10) . . . . ?
Br1 Hg2 Br2 Cs2 145.53(10) . . . . ?
Cs1 Hg2 Br2 Cs2 90.69(8) . . . . ?
Cs2 Hg2 Br2 Cs2 -27.73(15) 2_565 . . . ?
Cs2 Hg2 Br2 Cs2 -164.90(8) 1_556 . . . ?
I4 Hg2 Br2 Cs1 -8.32(10) . . . 1_455 ?
I3 Hg2 Br2 Cs1 129.12(9) . . . 1_455 ?
Br1 Hg2 Br2 Cs1 -122.59(10) . . . 1_455 ?
Cs1 Hg2 Br2 Cs1 -177.44(11) . . . 1_455 ?
Cs2 Hg2 Br2 Cs1 64.14(15) 2_565 . . 1_455 ?
Cs2 Hg2 Br2 Cs1 -73.02(9) 1_556 . . 1_455 ?
Cs2 Hg2 Br2 Cs1 91.88(10) . . . 1_455 ?
I4 Hg2 Br2 Cs1 169.12(8) . . . . ?
I3 Hg2 Br2 Cs1 -53.44(8) . . . . ?
Br1 Hg2 Br2 Cs1 54.85(8) . . . . ?
Cs2 Hg2 Br2 Cs1 -118.42(12) 2_565 . . . ?
Cs2 Hg2 Br2 Cs1 104.42(7) 1_556 . . . ?
Cs2 Hg2 Br2 Cs1 -90.69(8) . . . . ?
O1 Cs2 Br2 Hg2 98.7(4) 1_455 . . . ?
Br1 Cs2 Br2 Hg2 -124.08(11) 1_554 . . . ?
I4 Cs2 Br2 Hg2 119.84(19) 1_554 . . . ?
I3 Cs2 Br2 Hg2 -43.99(15) 2_564 . . . ?
I2 Cs2 Br2 Hg2 166.15(8) 1_554 . . . ?
I4 Cs2 Br2 Hg2 35.39(10) 2_564 . . . ?
I3 Cs2 Br2 Hg2 -24.86(7) . . . . ?
Hg2 Cs2 Br2 Hg2 0.09(12) 2_564 . . . ?
I1 Cs2 Br2 Hg2 -132.79(10) 2_574 . . . ?
Hg2 Cs2 Br2 Hg2 -147.04(17) 1_554 . . . ?
O1 Cs2 Br2 Cs1 2.5(4) 1_455 . . 1_455 ?
Br1 Cs2 Br2 Cs1 139.66(9) 1_554 . . 1_455 ?
I4 Cs2 Br2 Cs1 23.6(2) 1_554 . . 1_455 ?
I3 Cs2 Br2 Cs1 -140.25(10) 2_564 . . 1_455 ?
I2 Cs2 Br2 Cs1 69.89(8) 1_554 . . 1_455 ?
I4 Cs2 Br2 Cs1 -60.88(9) 2_564 . . 1_455 ?
I3 Cs2 Br2 Cs1 -121.12(8) . . . 1_455 ?
Hg2 Cs2 Br2 Cs1 -96.17(9) 2_564 . . 1_455 ?
I1 Cs2 Br2 Cs1 130.94(9) 2_574 . . 1_455 ?
Hg2 Cs2 Br2 Cs1 116.70(18) 1_554 . . 1_455 ?
Hg2 Cs2 Br2 Cs1 -96.26(10) . . . 1_455 ?
O1 Cs2 Br2 Cs1 176.4(4) 1_455 . . . ?
Br1 Cs2 Br2 Cs1 -46.37(12) 1_554 . . . ?
I4 Cs2 Br2 Cs1 -162.45(18) 1_554 . . . ?
I3 Cs2 Br2 Cs1 33.72(13) 2_564 . . . ?
I2 Cs2 Br2 Cs1 -116.14(7) 1_554 . . . ?
I4 Cs2 Br2 Cs1 113.10(8) 2_564 . . . ?
I3 Cs2 Br2 Cs1 52.85(7) . . . . ?
Hg2 Cs2 Br2 Cs1 77.80(9) 2_564 . . . ?
I1 Cs2 Br2 Cs1 -55.09(7) 2_574 . . . ?
Hg2 Cs2 Br2 Cs1 -69.3(2) 1_554 . . . ?
Hg2 Cs2 Br2 Cs1 77.71(9) . . . . ?
O1 Cs1 Br2 Hg2 94.0(4) . . . . ?
Br1 Cs1 Br2 Hg2 -44.31(8) . . . . ?
I1 Cs1 Br2 Hg2 -123.99(9) . . . . ?
I1 Cs1 Br2 Hg2 154.53(9) 2_574 . . . ?
I3 Cs1 Br2 Hg2 35.32(6) . . . . ?
I4 Cs1 Br2 Hg2 -4.97(9) 1_655 . . . ?
I2 Cs1 Br2 Hg2 -80.08(10) 1_655 . . . ?
I2 Cs1 Br2 Hg2 -160.77(8) 2_674 . . . ?
O1 Cs1 Br2 Cs2 3.0(4) . . . . ?
Br1 Cs1 Br2 Cs2 -135.29(10) . . . . ?
I1 Cs1 Br2 Cs2 145.03(8) . . . . ?
I1 Cs1 Br2 Cs2 63.55(8) 2_574 . . . ?
I3 Cs1 Br2 Cs2 -55.67(7) . . . . ?
I4 Cs1 Br2 Cs2 -95.96(9) 1_655 . . . ?
I2 Cs1 Br2 Cs2 -171.07(7) 1_655 . . . ?
Hg2 Cs1 Br2 Cs2 -90.98(10) . . . . ?
I2 Cs1 Br2 Cs2 108.24(9) 2_674 . . . ?
Cs2 Cs1 Br2 Cs2 5.75(11) 1_655 . . . ?
Br2 Cs1 O1 Cs2 2.7(5) 1_655 . . 1_655 ?
Br1 Cs1 O1 Cs2 -129.9(5) . . . 1_655 ?
Br2 Cs1 O1 Cs2 176.8(5) . . . 1_655 ?
I1 Cs1 O1 Cs2 121.9(5) . . . 1_655 ?
I1 Cs1 O1 Cs2 117.2(7) 2_574 . . 1_655 ?
I3 Cs1 O1 Cs2 -122.8(7) . . . 1_655 ?
I4 Cs1 O1 Cs2 -65.7(6) 1_655 . . 1_655 ?
I2 Cs1 O1 Cs2 -14.5(13) 1_655 . . 1_655 ?
Hg2 Cs1 O1 Cs2 -143.6(5) . . . 1_655 ?
I2 Cs1 O1 Cs2 62.9(6) 2_674 . . 1_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A I3 0.85 3.36 3.91(3) 125.2 .
O1 H1A I3 0.85 3.30 4.01(3) 142.5 2_564
O1 H1B Br1 0.85 2.77 3.57(2) 157.1 1_554

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        23.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.311


# start Validation Reply Form
_vrf_THETM01_1                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is mainly due to the bad diffraction quality of the
crystal selected for X-ray experiment. Although we have tried several
times to select better crystals to improve the data sets, we are failed 
each time.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Without Acceptor       O1     -   H1A    ...     Please Check
RESPONSE: We have checked the environment around O1 water molecule carefully by 
Mercury program. O1 water molecule has been speculated to be hydrogen-bonded, 
via hydrogen atoms H1A and H1B, to the bromine Br1 atom at (x, y, z-1) 
and iodine I3 atom  at (x, y, z) and (x, 1-y, z-1/2), respectively.
;
_database_code_depnum_ccdc_archive 'CCDC 933106'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Hg3 I8, H2 O, 2(Cs)'
_chemical_formula_sum            'Cs2 H2 Hg3 I8 O'
_chemical_formula_weight         1900.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C m'
_symmetry_space_group_name_Hall  'C -2y'

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

_cell_length_a                   7.430(3)
_cell_length_b                   21.644(7)
_cell_length_c                   7.671(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.962(4)
_cell_angle_gamma                90.00
_cell_volume                     1173.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    960
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      21.93

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    33.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0579
_exptl_absorpt_correction_T_max  0.1363
_exptl_absorpt_process_details   'SADABS, Sheldrick,1997'

_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            3841
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.49
_reflns_number_total             1906
_reflns_number_gt                1498
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00051(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   0.004(13)
_refine_ls_number_reflns         1906
_refine_ls_number_parameters     71
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1140
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.952
_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 0.43152(17) 0.30584(5) 0.34351(16) 0.0542(4) Uani 1 1 d . . .
Hg2 Hg 0.3166(2) 0.5000 0.2680(2) 0.0569(5) Uani 1 2 d S . .
I4 I 0.4372(4) 0.5000 0.6355(4) 0.0550(7) Uani 1 2 d S . .
I2 I 0.0301(2) 0.30778(7) 0.2027(2) 0.0450(5) Uani 1 1 d . . .
I1 I 0.5798(3) 0.30534(9) 0.7079(3) 0.0573(6) Uani 1 1 d . . .
I3 I 0.5279(3) 0.40186(8) 0.1504(3) 0.0480(5) Uani 1 1 d . . .
I5 I -0.0358(4) 0.5000 0.0374(4) 0.0528(7) Uani 1 2 d S . .
Cs1 Cs 0.0730(4) 0.37515(10) 0.7104(4) 0.0781(7) Uani 1 1 d . . .
O1 O -0.103(5) 0.5000 0.506(5) 0.113(14) Uani 1 2 d S . .
H1A H -0.2217 0.5000 0.4905 0.136 Uiso 1 2 d SR . .
H1B H -0.0884 0.5000 0.4003 0.136 Uiso 1 2 d SR . .


_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 I1 2.670(2) . ?
Hg1 I3 2.772(2) . ?
Hg1 I2 2.842(2) . ?
Hg1 I2 2.870(2) 4 ?
Hg2 I5 2.670(3) . ?
Hg2 I4 2.681(3) . ?
Hg2 I3 2.944(2) . ?
Hg2 I3 2.944(2) 2_565 ?
I4 Cs1 3.989(3) . ?
I4 Cs1 3.989(3) 2_565 ?
I2 Hg1 2.870(2) 4_455 ?
I2 Cs1 4.078(3) . ?
I2 Cs1 4.152(3) 1_554 ?
I1 Cs1 3.907(3) 4 ?
I1 Cs1 3.959(4) 1_655 ?
I1 Cs1 4.063(4) . ?
I3 Cs1 4.014(3) 1_554 ?
I5 Cs1 3.937(3) 2_564 ?
I5 Cs1 3.937(3) 1_554 ?
Cs1 O1 3.196(17) . ?
Cs1 I1 3.907(3) 4_455 ?
Cs1 I5 3.937(3) 1_556 ?
Cs1 I1 3.959(4) 1_455 ?
Cs1 I3 4.014(3) 1_556 ?
Cs1 I2 4.152(3) 1_556 ?
Cs1 Cs1 5.404(5) 2_565 ?
O1 Cs1 3.196(17) 2_565 ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?

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
I1 Hg1 I3 118.12(8) . . ?
I1 Hg1 I2 116.34(7) . . ?
I3 Hg1 I2 101.52(7) . . ?
I1 Hg1 I2 108.64(7) . 4 ?
I3 Hg1 I2 107.66(7) . 4 ?
I2 Hg1 I2 103.26(6) . 4 ?
I5 Hg2 I4 129.66(11) . . ?
I5 Hg2 I3 107.68(7) . . ?
I4 Hg2 I3 106.57(7) . . ?
I5 Hg2 I3 107.68(7) . 2_565 ?
I4 Hg2 I3 106.57(7) . 2_565 ?
I3 Hg2 I3 92.36(9) . 2_565 ?
Hg2 I4 Cs1 97.45(8) . . ?
Hg2 I4 Cs1 97.45(8) . 2_565 ?
Cs1 I4 Cs1 85.28(10) . 2_565 ?
Hg1 I2 Hg1 101.77(6) . 4_455 ?
Hg1 I2 Cs1 83.02(6) . . ?
Hg1 I2 Cs1 84.32(6) 4_455 . ?
Hg1 I2 Cs1 89.13(7) . 1_554 ?
Hg1 I2 Cs1 138.02(7) 4_455 1_554 ?
Cs1 I2 Cs1 137.55(7) . 1_554 ?
Hg1 I1 Cs1 90.42(7) . 4 ?
Hg1 I1 Cs1 94.93(8) . 1_655 ?
Cs1 I1 Cs1 113.26(9) 4 1_655 ?
Hg1 I1 Cs1 85.39(7) . . ?
Cs1 I1 Cs1 111.01(8) 4 . ?
Cs1 I1 Cs1 135.72(9) 1_655 . ?
Hg1 I3 Hg2 97.30(8) . . ?
Hg1 I3 Cs1 92.98(7) . 1_554 ?
Hg2 I3 Cs1 88.35(7) . 1_554 ?
Hg2 I5 Cs1 94.02(8) . 2_564 ?
Hg2 I5 Cs1 94.02(8) . 1_554 ?
Cs1 I5 Cs1 86.68(10) 2_564 1_554 ?
O1 Cs1 I1 147.9(5) . 4_455 ?
O1 Cs1 I5 66.4(7) . 1_556 ?
I1 Cs1 I5 134.01(8) 4_455 1_556 ?
O1 Cs1 I1 94.7(7) . 1_455 ?
I1 Cs1 I1 68.38(5) 4_455 1_455 ?
I5 Cs1 I1 83.87(7) 1_556 1_455 ?
O1 Cs1 I4 63.3(7) . . ?
I1 Cs1 I4 131.78(9) 4_455 . ?
I5 Cs1 I4 84.76(7) 1_556 . ?
I1 Cs1 I4 157.81(10) 1_455 . ?
O1 Cs1 I3 113.7(5) . 1_556 ?
I1 Cs1 I3 98.01(8) 4_455 1_556 ?
I5 Cs1 I3 69.54(6) 1_556 1_556 ?
I1 Cs1 I3 126.67(8) 1_455 1_556 ?
I4 Cs1 I3 65.86(6) . 1_556 ?
O1 Cs1 I1 123.5(8) . . ?
I1 Cs1 I1 67.34(6) 4_455 . ?
I5 Cs1 I1 129.13(8) 1_556 . ?
I1 Cs1 I1 135.72(9) 1_455 . ?
I4 Cs1 I1 65.19(6) . . ?
I3 Cs1 I1 61.07(6) 1_556 . ?
O1 Cs1 I2 86.2(7) . . ?
I1 Cs1 I2 68.60(5) 4_455 . ?
I5 Cs1 I2 152.01(9) 1_556 . ?
I1 Cs1 I2 93.40(6) 1_455 . ?
I4 Cs1 I2 87.79(7) . . ?
I3 Cs1 I2 130.70(8) 1_556 . ?
I1 Cs1 I2 70.26(5) . . ?
O1 Cs1 I2 127.5(8) . 1_556 ?
I1 Cs1 I2 70.00(6) 4_455 1_556 ?
I5 Cs1 I2 64.71(6) 1_556 1_556 ?
I1 Cs1 I2 62.58(5) 1_455 1_556 ?
I4 Cs1 I2 127.94(8) . 1_556 ?
I3 Cs1 I2 64.32(6) 1_556 1_556 ?
I1 Cs1 I2 101.83(8) . 1_556 ?
I2 Cs1 I2 137.55(7) . 1_556 ?
O1 Cs1 Cs1 32.3(5) . 2_565 ?
I1 Cs1 Cs1 179.14(5) 4_455 2_565 ?
I5 Cs1 Cs1 46.66(5) 1_556 2_565 ?
I1 Cs1 Cs1 112.44(5) 1_455 2_565 ?
I4 Cs1 Cs1 47.36(5) . 2_565 ?
I3 Cs1 Cs1 81.72(4) 1_556 2_565 ?
I1 Cs1 Cs1 111.83(5) . 2_565 ?
I2 Cs1 Cs1 110.95(4) . 2_565 ?
I2 Cs1 Cs1 110.56(4) 1_556 2_565 ?
Cs1 O1 Cs1 115.4(10) 2_565 . ?
Cs1 O1 H1A 108.5 2_565 . ?
Cs1 O1 H1A 108.5 . . ?
Cs1 O1 H1B 108.3 2_565 . ?
Cs1 O1 H1B 108.3 . . ?
H1A O1 H1B 107.6 . . ?

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
I5 Hg2 I4 Cs1 43.09(6) . . . . ?
I3 Hg2 I4 Cs1 -88.08(9) . . . . ?
I3 Hg2 I4 Cs1 174.26(7) 2_565 . . . ?
I5 Hg2 I4 Cs1 -43.09(6) . . . 2_565 ?
I3 Hg2 I4 Cs1 -174.26(7) . . . 2_565 ?
I3 Hg2 I4 Cs1 88.08(9) 2_565 . . 2_565 ?
I1 Hg1 I2 Hg1 -61.61(9) . . . 4_455 ?
I3 Hg1 I2 Hg1 168.77(6) . . . 4_455 ?
I2 Hg1 I2 Hg1 57.28(11) 4 . . 4_455 ?
I1 Hg1 I2 Cs1 21.07(9) . . . . ?
I3 Hg1 I2 Cs1 -108.56(7) . . . . ?
I2 Hg1 I2 Cs1 139.96(7) 4 . . . ?
I1 Hg1 I2 Cs1 159.26(7) . . . 1_554 ?
I3 Hg1 I2 Cs1 29.63(7) . . . 1_554 ?
I2 Hg1 I2 Cs1 -81.85(6) 4 . . 1_554 ?
I3 Hg1 I1 Cs1 -148.85(8) . . . 4 ?
I2 Hg1 I1 Cs1 89.99(8) . . . 4 ?
I2 Hg1 I1 Cs1 -25.94(8) 4 . . 4 ?
I3 Hg1 I1 Cs1 -35.46(10) . . . 1_655 ?
I2 Hg1 I1 Cs1 -156.62(6) . . . 1_655 ?
I2 Hg1 I1 Cs1 87.45(8) 4 . . 1_655 ?
I3 Hg1 I1 Cs1 100.10(8) . . . . ?
I2 Hg1 I1 Cs1 -21.06(8) . . . . ?
I2 Hg1 I1 Cs1 -136.98(6) 4 . . . ?
I1 Hg1 I3 Hg2 -70.57(10) . . . . ?
I2 Hg1 I3 Hg2 57.92(8) . . . . ?
I2 Hg1 I3 Hg2 166.02(6) 4 . . . ?
I1 Hg1 I3 Cs1 -159.29(7) . . . 1_554 ?
I2 Hg1 I3 Cs1 -30.79(7) . . . 1_554 ?
I2 Hg1 I3 Cs1 77.30(7) 4 . . 1_554 ?
I5 Hg2 I3 Hg1 -87.16(9) . . . . ?
I4 Hg2 I3 Hg1 55.37(10) . . . . ?
I3 Hg2 I3 Hg1 163.43(4) 2_565 . . . ?
I5 Hg2 I3 Cs1 5.63(8) . . . 1_554 ?
I4 Hg2 I3 Cs1 148.16(7) . . . 1_554 ?
I3 Hg2 I3 Cs1 -103.77(7) 2_565 . . 1_554 ?
I4 Hg2 I5 Cs1 136.53(5) . . . 2_564 ?
I3 Hg2 I5 Cs1 -92.70(7) . . . 2_564 ?
I3 Hg2 I5 Cs1 5.75(8) 2_565 . . 2_564 ?
I4 Hg2 I5 Cs1 -136.53(5) . . . 1_554 ?
I3 Hg2 I5 Cs1 -5.75(8) . . . 1_554 ?
I3 Hg2 I5 Cs1 92.70(7) 2_565 . . 1_554 ?
Hg2 I4 Cs1 O1 -62.3(7) . . . . ?
Cs1 I4 Cs1 O1 34.6(7) 2_565 . . . ?
Hg2 I4 Cs1 I1 82.94(13) . . . 4_455 ?
Cs1 I4 Cs1 I1 179.86(7) 2_565 . . 4_455 ?
Hg2 I4 Cs1 I5 -128.44(7) . . . 1_556 ?
Cs1 I4 Cs1 I5 -31.52(9) 2_565 . . 1_556 ?
Hg2 I4 Cs1 I1 -69.0(2) . . . 1_455 ?
Cs1 I4 Cs1 I1 27.9(3) 2_565 . . 1_455 ?
Hg2 I4 Cs1 I3 161.65(8) . . . 1_556 ?
Cs1 I4 Cs1 I3 -101.43(7) 2_565 . . 1_556 ?
Hg2 I4 Cs1 I1 93.79(7) . . . . ?
Cs1 I4 Cs1 I1 -169.29(7) 2_565 . . . ?
Hg2 I4 Cs1 I2 24.55(8) . . . . ?
Cs1 I4 Cs1 I2 121.47(6) 2_565 . . . ?
Hg2 I4 Cs1 I2 179.54(8) . . . 1_556 ?
Cs1 I4 Cs1 I2 -83.54(11) 2_565 . . 1_556 ?
Hg2 I4 Cs1 Cs1 -96.92(8) . . . 2_565 ?
Hg1 I1 Cs1 O1 -57.4(6) . . . . ?
Cs1 I1 Cs1 O1 -146.1(6) 4 . . . ?
Cs1 I1 Cs1 O1 34.9(7) 1_655 . . . ?
Hg1 I1 Cs1 I1 88.11(6) . . . 4_455 ?
Cs1 I1 Cs1 I1 -0.56(11) 4 . . 4_455 ?
Cs1 I1 Cs1 I1 -179.55(9) 1_655 . . 4_455 ?
Hg1 I1 Cs1 I5 -142.76(10) . . . 1_556 ?
Cs1 I1 Cs1 I5 128.56(8) 4 . . 1_556 ?
Cs1 I1 Cs1 I5 -50.42(19) 1_655 . . 1_556 ?
Hg1 I1 Cs1 I1 87.66(13) . . . 1_455 ?
Cs1 I1 Cs1 I1 -1.01(19) 4 . . 1_455 ?
Cs1 I1 Cs1 I1 180.0 1_655 . . 1_455 ?
Hg1 I1 Cs1 I4 -83.14(8) . . . . ?
Cs1 I1 Cs1 I4 -171.81(8) 4 . . . ?
Cs1 I1 Cs1 I4 9.20(14) 1_655 . . . ?
Hg1 I1 Cs1 I3 -158.11(7) . . . 1_556 ?
Cs1 I1 Cs1 I3 113.22(8) 4 . . 1_556 ?
Cs1 I1 Cs1 I3 -65.77(13) 1_655 . . 1_556 ?
Hg1 I1 Cs1 I2 13.79(6) . . . . ?
Cs1 I1 Cs1 I2 -74.88(9) 4 . . . ?
Cs1 I1 Cs1 I2 106.13(12) 1_655 . . . ?
Hg1 I1 Cs1 I2 150.33(6) . . . 1_556 ?
Cs1 I1 Cs1 I2 61.66(9) 4 . . 1_556 ?
Cs1 I1 Cs1 I2 -117.33(12) 1_655 . . 1_556 ?
Hg1 I1 Cs1 Cs1 -91.60(5) . . . 2_565 ?
Cs1 I1 Cs1 Cs1 179.72(5) 4 . . 2_565 ?
Cs1 I1 Cs1 Cs1 0.73(14) 1_655 . . 2_565 ?
Hg1 I2 Cs1 O1 114.7(7) . . . . ?
Hg1 I2 Cs1 O1 -142.6(7) 4_455 . . . ?
Cs1 I2 Cs1 O1 33.7(7) 1_554 . . . ?
Hg1 I2 Cs1 I1 -85.60(6) . . . 4_455 ?
Hg1 I2 Cs1 I1 17.03(5) 4_455 . . 4_455 ?
Cs1 I2 Cs1 I1 -166.60(11) 1_554 . . 4_455 ?
Hg1 I2 Cs1 I5 125.88(16) . . . 1_556 ?
Hg1 I2 Cs1 I5 -131.49(17) 4_455 . . 1_556 ?
Cs1 I2 Cs1 I5 44.9(3) 1_554 . . 1_556 ?
Hg1 I2 Cs1 I1 -150.79(7) . . . 1_455 ?
Hg1 I2 Cs1 I1 -48.16(6) 4_455 . . 1_455 ?
Cs1 I2 Cs1 I1 128.21(10) 1_554 . . 1_455 ?
Hg1 I2 Cs1 I4 51.39(7) . . . . ?
Hg1 I2 Cs1 I4 154.03(7) 4_455 . . . ?
Cs1 I2 Cs1 I4 -29.61(16) 1_554 . . . ?
Hg1 I2 Cs1 I3 -3.64(10) . . . 1_556 ?
Hg1 I2 Cs1 I3 99.00(9) 4_455 . . 1_556 ?
Cs1 I2 Cs1 I3 -84.63(16) 1_554 . . 1_556 ?
Hg1 I2 Cs1 I1 -13.00(5) . . . . ?
Hg1 I2 Cs1 I1 89.64(6) 4_455 . . . ?
Cs1 I2 Cs1 I1 -94.00(13) 1_554 . . . ?
Hg1 I2 Cs1 I2 -99.00(12) . . . 1_556 ?
Hg1 I2 Cs1 I2 3.63(14) 4_455 . . 1_556 ?
Cs1 I2 Cs1 I2 180.0 1_554 . . 1_556 ?
Hg1 I2 Cs1 Cs1 93.60(4) . . . 2_565 ?
Hg1 I2 Cs1 Cs1 -163.76(4) 4_455 . . 2_565 ?
Cs1 I2 Cs1 Cs1 12.61(14) 1_554 . . 2_565 ?
I1 Cs1 O1 Cs1 -178.40(10) 4_455 . . 2_565 ?
I5 Cs1 O1 Cs1 44.8(11) 1_556 . . 2_565 ?
I1 Cs1 O1 Cs1 126.0(13) 1_455 . . 2_565 ?
I4 Cs1 O1 Cs1 -51.5(10) . . . 2_565 ?
I3 Cs1 O1 Cs1 -7.7(17) 1_556 . . 2_565 ?
I1 Cs1 O1 Cs1 -77.7(15) . . . 2_565 ?
I2 Cs1 O1 Cs1 -140.9(13) . . . 2_565 ?
I2 Cs1 O1 Cs1 67.3(16) 1_556 . . 2_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B I5 0.85 2.93 3.78(4) 179.8 .
O1 H1A I4 0.85 3.07 3.84(4) 152.3 1_455

_diffrn_measured_fraction_theta_max 0.98
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.945
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.344

# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Without Acceptor       O1     -   H1A    ...     Please Check
RESPONSE: We have checked the environment around O1 water molecule carefully by 
Mercury program. O1 water molecule has been speculated to be hydrogen-bonded, 
via hydrogen atoms H1A and H1B, to the iodine I4 atom at (x-1, y, z) 
and iodine I5 atom  at (x, y, z), respectively.
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 933107'
