# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1514745'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_audit_creation_date             2016-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Cs8 H16 Hg4 O8 Se8)'
_chemical_formula_sum            'Cs2 H4 Hg O2 Se2'
_chemical_formula_weight         660.36
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_H-M_alt        'C c c m'
_space_group_name_Hall           '-C 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z-1/2'

_cell_length_a                   7.5853(8)
_cell_length_b                   16.7226(14)
_cell_length_c                   7.0333(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     892.15(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.615
_cell_measurement_theta_min      2.435
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    33.378
_exptl_absorpt_correction_T_max  0.5927
_exptl_absorpt_correction_T_min  0.0304
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1097
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1661
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.986
_diffrn_reflns_theta_min         2.436
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                479
_reflns_number_total             532
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.057
_refine_diff_density_min         -4.479
_refine_diff_density_rms         0.608
_refine_ls_extinction_coef       0.0039(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.5000 0.7500 0.0318(5) Uani 1 4 d S T P . .
Cs1 Cs 0.83681(13) 0.37050(6) 0.5000 0.0334(5) Uani 1 2 d S T P . .
Se1 Se 0.3087(2) 0.41513(10) 0.5000 0.0316(6) Uani 1 2 d S T P . .
O1 O 1.0000 0.2343(9) 0.2500 0.042(3) Uani 1 2 d S T P . .


_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 Cs1 3.7826(9) 11_566 ?
Hg1 Cs1 3.7826(9) . ?
Hg1 Cs1 3.7826(9) 3_656 ?
Hg1 Cs1 3.7826(9) 9_666 ?
Hg1 Se1 2.6854(12) 3_656 ?
Hg1 Se1 2.6855(12) . ?
Hg1 Se1 2.6854(12) 11_566 ?
Hg1 Se1 2.6854(12) 9_666 ?
Cs1 Hg1 3.7826(9) 9_666 ?
Cs1 Cs1 4.240(2) 13_656 ?
Cs1 Se1 4.075(2) . ?
Cs1 Se1 3.7606(7) 3_655 ?
Cs1 Se1 3.7606(7) 3_656 ?
Cs1 Se1 3.656(2) 1_655 ?
Cs1 Se1 3.751(2) 9_666 ?
Cs1 O1 3.562(7) 6_655 ?
Cs1 O1 3.133(11) 10_556 ?
Cs1 O1 3.133(11) . ?
Cs1 O1 3.562(7) 13_656 ?
Se1 Hg1 2.6855(12) 9_666 ?
Se1 Cs1 3.751(2) 9_666 ?
Se1 Cs1 3.7606(7) 3_656 ?
Se1 Cs1 3.7606(7) 3_655 ?
Se1 Cs1 3.656(2) 1_455 ?
O1 Cs1 3.133(11) 3_755 ?
O1 Cs1 3.562(7) 15 ?
O1 Cs1 3.562(7) 13_656 ?

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
Cs1 Hg1 Cs1 124.600(14) 11_566 3_656 ?
Cs1 Hg1 Cs1 95.03(3) 3_656 9_666 ?
Cs1 Hg1 Cs1 110.15(3) 11_566 9_666 ?
Cs1 Hg1 Cs1 95.03(3) 11_566 . ?
Cs1 Hg1 Cs1 124.600(14) 9_666 . ?
Cs1 Hg1 Cs1 110.15(3) 3_656 . ?
Se1 Hg1 Cs1 166.38(2) 9_666 3_656 ?
Se1 Hg1 Cs1 76.00(4) 3_656 3_656 ?
Se1 Hg1 Cs1 68.48(4) 11_566 3_656 ?
Se1 Hg1 Cs1 68.71(2) . 3_656 ?
Se1 Hg1 Cs1 166.38(2) 11_566 . ?
Se1 Hg1 Cs1 68.48(4) 3_656 11_566 ?
Se1 Hg1 Cs1 166.38(2) . 11_566 ?
Se1 Hg1 Cs1 76.00(4) 11_566 11_566 ?
Se1 Hg1 Cs1 68.71(2) 3_656 . ?
Se1 Hg1 Cs1 68.71(2) 9_666 11_566 ?
Se1 Hg1 Cs1 76.00(4) . . ?
Se1 Hg1 Cs1 76.00(4) 9_666 9_666 ?
Se1 Hg1 Cs1 68.48(4) . 9_666 ?
Se1 Hg1 Cs1 166.38(2) 3_656 9_666 ?
Se1 Hg1 Cs1 68.71(2) 11_566 9_666 ?
Se1 Hg1 Cs1 68.48(4) 9_666 . ?
Se1 Hg1 Se1 114.58(7) 11_566 . ?
Se1 Hg1 Se1 116.19(6) 3_656 . ?
Se1 Hg1 Se1 114.58(7) 3_656 9_666 ?
Se1 Hg1 Se1 98.20(4) 9_666 . ?
Se1 Hg1 Se1 98.20(4) 3_656 11_566 ?
Se1 Hg1 Se1 116.19(6) 11_566 9_666 ?
Hg1 Cs1 Hg1 55.400(14) 9_666 . ?
Hg1 Cs1 Cs1 109.54(3) . 13_656 ?
Hg1 Cs1 Cs1 109.54(3) 9_666 13_656 ?
Hg1 Cs1 Se1 39.751(18) 9_666 . ?
Hg1 Cs1 Se1 39.751(18) . . ?
Se1 Cs1 Hg1 122.98(3) 1_655 . ?
Se1 Cs1 Hg1 41.76(2) 9_666 9_666 ?
Se1 Cs1 Hg1 41.71(2) 3_656 . ?
Se1 Cs1 Hg1 41.76(2) 9_666 . ?
Se1 Cs1 Hg1 97.06(3) 3_656 9_666 ?
Se1 Cs1 Hg1 97.06(3) 3_655 . ?
Se1 Cs1 Hg1 122.98(3) 1_655 9_666 ?
Se1 Cs1 Hg1 41.71(2) 3_655 9_666 ?
Se1 Cs1 Cs1 95.59(3) 3_656 13_656 ?
Se1 Cs1 Cs1 119.87(4) 1_655 13_656 ?
Se1 Cs1 Cs1 82.46(4) . 13_656 ?
Se1 Cs1 Cs1 95.59(3) 3_655 13_656 ?
Se1 Cs1 Cs1 144.79(4) 9_666 13_656 ?
Se1 Cs1 Se1 73.98(3) 9_666 3_656 ?
Se1 Cs1 Se1 104.29(3) 1_655 3_656 ?
Se1 Cs1 Se1 71.04(3) 3_656 . ?
Se1 Cs1 Se1 73.98(3) 9_666 3_655 ?
Se1 Cs1 Se1 71.04(3) 3_655 . ?
Se1 Cs1 Se1 104.29(3) 1_655 3_655 ?
Se1 Cs1 Se1 95.34(4) 1_655 9_666 ?
Se1 Cs1 Se1 157.67(5) 1_655 . ?
Se1 Cs1 Se1 62.33(4) 9_666 . ?
Se1 Cs1 Se1 138.50(5) 3_655 3_656 ?
O1 Cs1 Hg1 114.98(8) . 9_666 ?
O1 Cs1 Hg1 160.75(10) . . ?
O1 Cs1 Hg1 64.4(2) 13_656 . ?
O1 Cs1 Hg1 64.4(2) 6_655 9_666 ?
O1 Cs1 Hg1 114.98(8) 10_556 . ?
O1 Cs1 Hg1 91.53(14) 6_655 . ?
O1 Cs1 Hg1 160.76(10) 10_556 9_666 ?
O1 Cs1 Hg1 91.53(14) 13_656 9_666 ?
O1 Cs1 Cs1 55.36(18) 10_556 13_656 ?
O1 Cs1 Cs1 46.3(2) 13_656 13_656 ?
O1 Cs1 Cs1 46.3(2) 6_655 13_656 ?
O1 Cs1 Cs1 55.36(18) . 13_656 ?
O1 Cs1 Se1 54.94(14) 13_656 3_656 ?
O1 Cs1 Se1 143.37(8) 6_655 1_655 ?
O1 Cs1 Se1 141.74(16) 10_556 3_655 ?
O1 Cs1 Se1 105.0(2) 6_655 9_666 ?
O1 Cs1 Se1 141.74(16) . 3_656 ?
O1 Cs1 Se1 76.21(11) . 1_655 ?
O1 Cs1 Se1 74.66(12) 10_556 3_656 ?
O1 Cs1 Se1 52.05(15) 6_655 . ?
O1 Cs1 Se1 121.44(7) 10_556 . ?
O1 Cs1 Se1 52.05(15) 13_656 . ?
O1 Cs1 Se1 121.44(7) . . ?
O1 Cs1 Se1 54.94(14) 6_655 3_655 ?
O1 Cs1 Se1 110.41(3) 6_655 3_656 ?
O1 Cs1 Se1 110.41(3) 13_656 3_655 ?
O1 Cs1 Se1 144.22(17) . 9_666 ?
O1 Cs1 Se1 143.37(8) 13_656 1_655 ?
O1 Cs1 Se1 76.21(11) 10_556 1_655 ?
O1 Cs1 Se1 144.22(17) 10_556 9_666 ?
O1 Cs1 Se1 74.66(12) . 3_655 ?
O1 Cs1 Se1 105.0(2) 13_656 9_666 ?
O1 Cs1 O1 68.3(3) 10_556 . ?
O1 Cs1 O1 59.16(14) 6_655 13_656 ?
O1 Cs1 O1 101.70(4) . 13_656 ?
O1 Cs1 O1 101.70(4) 10_556 6_655 ?
O1 Cs1 O1 69.43(7) 10_556 13_656 ?
O1 Cs1 O1 69.43(7) . 6_655 ?
Hg1 Se1 Hg1 81.80(4) . 9_666 ?
Hg1 Se1 Cs1 151.13(5) 9_666 3_656 ?
Hg1 Se1 Cs1 64.25(4) 9_666 . ?
Hg1 Se1 Cs1 129.56(4) . 1_455 ?
Hg1 Se1 Cs1 151.13(5) . 3_655 ?
Hg1 Se1 Cs1 129.56(4) 9_666 1_455 ?
Hg1 Se1 Cs1 69.585(15) . 3_656 ?
Hg1 Se1 Cs1 69.75(4) . 9_666 ?
Hg1 Se1 Cs1 64.25(4) . . ?
Hg1 Se1 Cs1 69.75(4) 9_666 9_666 ?
Hg1 Se1 Cs1 69.585(14) 9_666 3_655 ?
Cs1 Se1 Cs1 157.67(5) 1_455 . ?
Cs1 Se1 Cs1 84.67(4) 1_455 9_666 ?
Cs1 Se1 Cs1 104.61(3) 3_655 . ?
Cs1 Se1 Cs1 70.86(3) 1_455 3_656 ?
Cs1 Se1 Cs1 138.50(5) 3_655 3_656 ?
Cs1 Se1 Cs1 117.66(4) 9_666 . ?
Cs1 Se1 Cs1 70.86(3) 1_455 3_655 ?
Cs1 Se1 Cs1 104.61(3) 3_656 . ?
Cs1 Se1 Cs1 95.93(3) 9_666 3_655 ?
Cs1 Se1 Cs1 95.93(3) 9_666 3_656 ?
Cs1 O1 Cs1 86.7(4) 3_755 . ?
Cs1 O1 Cs1 156.7(3) . 15 ?
Cs1 O1 Cs1 78.30(4) 3_755 15 ?
Cs1 O1 Cs1 156.7(3) 3_755 13_656 ?
Cs1 O1 Cs1 121.1(4) 13_656 15 ?
Cs1 O1 Cs1 78.30(4) . 13_656 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT306_compound2           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: Position of H atoms could not be determined due to rotational disorder.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1514747'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_audit_creation_date             2016-10-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cs4 Hg2 Se4)'
_chemical_formula_sum            'Cs2 Hg Se2'
_chemical_formula_weight         624.33
_chemical_melting_point          ?
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   8.1849(7)
_cell_length_b                   10.3302(6)
_cell_length_c                   4.7112(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     398.34(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      3.175
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    37.345
_exptl_absorpt_correction_T_max  0.5636
_exptl_absorpt_correction_T_min  0.0210
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3653
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.771
_diffrn_reflns_theta_min         3.175
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                685
_reflns_number_total             743
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.313
_refine_diff_density_min         -3.267
_refine_diff_density_rms         0.445
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+0.6347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.5000 1.0000 0.01358(14) Uani 1 4 d S T P . .
Cs1 Cs 0.39222(6) 0.83311(4) 0.5000 0.01254(14) Uani 1 2 d S T P . .
Se1 Se 0.23025(10) 0.59445(8) 1.0000 0.01363(18) Uani 1 2 d S T P . .


_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 Cs1 4.2624(4) 5_666 ?
Hg1 Cs1 4.3390(5) 7_676 ?
Hg1 Cs1 4.3390(5) 7_675 ?
Hg1 Cs1 4.2624(4) 1_556 ?
Hg1 Cs1 4.3390(5) 3_547 ?
Hg1 Cs1 4.2624(4) 5_667 ?
Hg1 Cs1 4.2624(4) . ?
Hg1 Cs1 4.3390(5) 3_546 ?
Hg1 Se1 2.4139(9) 5_667 ?
Hg1 Se1 2.4139(8) . ?
Cs1 Hg1 4.3390(5) 3_556 ?
Cs1 Hg1 4.3390(5) 3_557 ?
Cs1 Hg1 4.2624(4) 1_554 ?
Cs1 Cs1 4.4381(5) 7_675 ?
Cs1 Cs1 3.8732(9) 5_676 ?
Cs1 Se1 3.7205(7) 3_556 ?
Cs1 Se1 3.7205(7) 3_557 ?
Cs1 Se1 3.7099(8) 7_675 ?
Cs1 Se1 3.6585(7) 1_554 ?
Cs1 Se1 3.6585(7) . ?
Cs1 Se1 3.7099(8) 7_674 ?
Se1 Cs1 3.6585(7) 1_556 ?
Se1 Cs1 3.7205(7) 3_547 ?
Se1 Cs1 3.7205(7) 3_546 ?
Se1 Cs1 3.7099(8) 7_575 ?
Se1 Cs1 3.7099(8) 7_576 ?

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
Cs1 Hg1 Cs1 180.0 5_666 1_556 ?
Cs1 Hg1 Cs1 82.393(5) 1_556 3_547 ?
Cs1 Hg1 Cs1 114.239(9) 3_546 7_675 ?
Cs1 Hg1 Cs1 67.098(8) 5_666 5_667 ?
Cs1 Hg1 Cs1 82.393(5) 5_666 7_675 ?
Cs1 Hg1 Cs1 112.902(8) 1_556 5_667 ?
Cs1 Hg1 Cs1 180.0 3_546 7_676 ?
Cs1 Hg1 Cs1 112.903(8) 5_666 . ?
Cs1 Hg1 Cs1 65.761(9) 3_546 3_547 ?
Cs1 Hg1 Cs1 67.097(8) 1_556 . ?
Cs1 Hg1 Cs1 117.883(6) 5_667 7_675 ?
Cs1 Hg1 Cs1 180.0 5_667 . ?
Cs1 Hg1 Cs1 180.0 3_547 7_675 ?
Cs1 Hg1 Cs1 62.117(6) 5_666 3_546 ?
Cs1 Hg1 Cs1 97.607(5) 5_666 3_547 ?
Cs1 Hg1 Cs1 117.883(6) 1_556 3_546 ?
Cs1 Hg1 Cs1 62.117(6) 5_667 3_547 ?
Cs1 Hg1 Cs1 97.607(5) 5_667 3_546 ?
Cs1 Hg1 Cs1 114.239(9) 7_676 3_547 ?
Cs1 Hg1 Cs1 82.393(5) . 3_546 ?
Cs1 Hg1 Cs1 97.607(5) 1_556 7_675 ?
Cs1 Hg1 Cs1 117.883(6) 5_666 7_676 ?
Cs1 Hg1 Cs1 62.117(6) . 7_675 ?
Cs1 Hg1 Cs1 62.117(6) 1_556 7_676 ?
Cs1 Hg1 Cs1 65.761(9) 7_676 7_675 ?
Cs1 Hg1 Cs1 82.393(5) 5_667 7_676 ?
Cs1 Hg1 Cs1 97.607(5) . 7_676 ?
Cs1 Hg1 Cs1 117.883(6) . 3_547 ?
Se1 Hg1 Cs1 58.927(16) . 3_547 ?
Se1 Hg1 Cs1 58.927(16) 5_667 7_675 ?
Se1 Hg1 Cs1 58.962(16) . . ?
Se1 Hg1 Cs1 121.073(16) 5_667 3_547 ?
Se1 Hg1 Cs1 121.073(16) . 7_676 ?
Se1 Hg1 Cs1 58.927(16) . 3_546 ?
Se1 Hg1 Cs1 121.039(16) 5_667 1_556 ?
Se1 Hg1 Cs1 121.073(16) 5_667 3_546 ?
Se1 Hg1 Cs1 58.961(16) 5_667 5_666 ?
Se1 Hg1 Cs1 121.038(16) . 5_667 ?
Se1 Hg1 Cs1 58.927(16) 5_667 7_676 ?
Se1 Hg1 Cs1 58.961(16) 5_667 5_667 ?
Se1 Hg1 Cs1 121.039(16) 5_667 . ?
Se1 Hg1 Cs1 121.038(16) . 5_666 ?
Se1 Hg1 Cs1 121.073(16) . 7_675 ?
Se1 Hg1 Cs1 58.962(16) . 1_556 ?
Se1 Hg1 Se1 180.00(4) . 5_667 ?
Hg1 Cs1 Hg1 100.013(6) 1_554 3_556 ?
Hg1 Cs1 Hg1 100.013(6) . 3_557 ?
Hg1 Cs1 Hg1 67.097(8) 1_554 . ?
Hg1 Cs1 Hg1 140.707(12) . 3_556 ?
Hg1 Cs1 Hg1 140.707(12) 1_554 3_557 ?
Hg1 Cs1 Hg1 65.761(9) 3_556 3_557 ?
Hg1 Cs1 Cs1 59.789(11) 1_554 7_675 ?
Hg1 Cs1 Cs1 146.717(5) 3_556 7_675 ?
Hg1 Cs1 Cs1 146.717(5) 3_557 7_675 ?
Hg1 Cs1 Cs1 59.789(10) . 7_675 ?
Cs1 Cs1 Hg1 128.639(15) 5_676 . ?
Cs1 Cs1 Hg1 89.044(14) 5_676 3_556 ?
Cs1 Cs1 Hg1 128.639(15) 5_676 1_554 ?
Cs1 Cs1 Hg1 89.044(14) 5_676 3_557 ?
Cs1 Cs1 Cs1 85.663(14) 5_676 7_675 ?
Se1 Cs1 Hg1 69.518(14) 1_554 3_556 ?
Se1 Cs1 Hg1 172.512(14) 3_556 . ?
Se1 Cs1 Hg1 144.719(17) 7_674 3_557 ?
Se1 Cs1 Hg1 106.958(9) 3_556 1_554 ?
Se1 Cs1 Hg1 69.519(15) . 3_557 ?
Se1 Cs1 Hg1 83.499(14) . 1_554 ?
Se1 Cs1 Hg1 81.725(13) 3_556 3_557 ?
Se1 Cs1 Hg1 83.500(14) 1_554 . ?
Se1 Cs1 Hg1 172.512(15) 3_557 1_554 ?
Se1 Cs1 Hg1 81.725(13) 3_557 3_556 ?
Se1 Cs1 Hg1 97.291(12) 7_675 3_557 ?
Se1 Cs1 Hg1 33.760(13) 3_556 3_556 ?
Se1 Cs1 Hg1 33.760(13) 3_557 3_557 ?
Se1 Cs1 Hg1 111.063(17) 7_675 1_554 ?
Se1 Cs1 Hg1 106.958(9) 3_557 . ?
Se1 Cs1 Hg1 69.977(13) 7_675 . ?
Se1 Cs1 Hg1 34.425(14) 1_554 1_554 ?
Se1 Cs1 Hg1 111.063(17) 7_674 . ?
Se1 Cs1 Hg1 110.438(18) 1_554 3_557 ?
Se1 Cs1 Hg1 110.438(19) . 3_556 ?
Se1 Cs1 Hg1 34.425(14) . . ?
Se1 Cs1 Hg1 144.719(17) 7_675 3_556 ?
Se1 Cs1 Hg1 97.291(12) 7_674 3_556 ?
Se1 Cs1 Hg1 69.977(13) 7_674 1_554 ?
Se1 Cs1 Cs1 58.450(16) 3_556 5_676 ?
Se1 Cs1 Cs1 139.905(10) 1_554 5_676 ?
Se1 Cs1 Cs1 121.950(15) 3_557 7_675 ?
Se1 Cs1 Cs1 58.716(15) 7_674 5_676 ?
Se1 Cs1 Cs1 58.716(15) 7_675 5_676 ?
Se1 Cs1 Cs1 94.21(2) 1_554 7_675 ?
Se1 Cs1 Cs1 121.950(15) 3_556 7_675 ?
Se1 Cs1 Cs1 94.21(2) . 7_675 ?
Se1 Cs1 Cs1 139.905(9) . 5_676 ?
Se1 Cs1 Cs1 52.436(12) 7_675 7_675 ?
Se1 Cs1 Cs1 52.436(12) 7_674 7_675 ?
Se1 Cs1 Cs1 58.450(16) 3_557 5_676 ?
Se1 Cs1 Se1 144.59(2) 1_554 7_675 ?
Se1 Cs1 Se1 89.066(7) . 3_557 ?
Se1 Cs1 Se1 143.037(15) . 3_556 ?
Se1 Cs1 Se1 69.67(2) 7_674 3_556 ?
Se1 Cs1 Se1 80.161(19) 1_554 . ?
Se1 Cs1 Se1 78.565(18) 3_557 3_556 ?
Se1 Cs1 Se1 143.037(15) 1_554 3_557 ?
Se1 Cs1 Se1 89.848(13) . 7_675 ?
Se1 Cs1 Se1 69.67(2) 7_675 3_557 ?
Se1 Cs1 Se1 89.848(13) 1_554 7_674 ?
Se1 Cs1 Se1 89.066(6) 1_554 3_556 ?
Se1 Cs1 Se1 144.59(2) . 7_674 ?
Se1 Cs1 Se1 78.83(2) 7_675 7_674 ?
Se1 Cs1 Se1 117.166(14) 7_675 3_556 ?
Se1 Cs1 Se1 117.166(14) 7_674 3_557 ?
Hg1 Se1 Cs1 86.61(2) . 1_556 ?
Hg1 Se1 Cs1 87.31(2) . 3_547 ?
Hg1 Se1 Cs1 139.788(11) . 7_576 ?
Hg1 Se1 Cs1 86.61(2) . . ?
Hg1 Se1 Cs1 139.788(11) . 7_575 ?
Hg1 Se1 Cs1 87.31(2) . 3_546 ?
Cs1 Se1 Cs1 80.162(19) 1_556 . ?
Cs1 Se1 Cs1 110.33(2) 7_576 3_546 ?
Cs1 Se1 Cs1 110.33(2) 7_575 3_547 ?
Cs1 Se1 Cs1 74.067(11) 1_556 7_576 ?
Cs1 Se1 Cs1 100.309(6) 1_556 3_547 ?
Cs1 Se1 Cs1 122.90(2) . 7_576 ?
Cs1 Se1 Cs1 74.067(11) . 7_575 ?
Cs1 Se1 Cs1 78.83(2) 7_575 7_576 ?
Cs1 Se1 Cs1 122.90(2) 1_556 7_575 ?
Cs1 Se1 Cs1 78.565(18) 3_546 3_547 ?
Cs1 Se1 Cs1 173.87(3) . 3_547 ?
Cs1 Se1 Cs1 173.87(3) 1_556 3_546 ?
Cs1 Se1 Cs1 62.834(14) 7_576 3_547 ?
Cs1 Se1 Cs1 100.309(6) . 3_546 ?
Cs1 Se1 Cs1 62.834(14) 7_575 3_546 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1514748'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_audit_creation_date             2016-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C16 H76 Cs76 Hg28 N16 Se76)'
_chemical_formula_sum            'C4 H19 Cs19 Hg7 N4 Se19'
_chemical_formula_weight         5552.89
_chemical_melting_point          ?
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   22.7375(9)
_cell_length_b                   17.1603(6)
_cell_length_c                   19.7854(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7719.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10607
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.245
_cell_measurement_theta_min      1.485
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    31.671
_exptl_absorpt_correction_T_max  0.1449
_exptl_absorpt_correction_T_min  0.0929
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9288
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14727
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.144
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3129
_reflns_number_total             4504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.485
_refine_diff_density_min         -3.293
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
2. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) N2(0.5) H2C(0.45833) H2D(0.45833)
 H2E(0.45833) N1(0.5) H1A(0.45833) H1B(0.45833) H1C(0.45833) C1(0.5) H1D(0.5)
 H1E(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1D,H1E)
3.b Idealised Me refined as rotating group:
 N2(H2C,H2D,H2E), N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.57048(6) 0.7500 0.0287(2) Uani 1 4 d S T P . .
Hg3 Hg 0.22736(2) 0.39374(3) 0.57857(3) 0.02858(13) Uani 1 1 d . . . . .
Hg2 Hg 0.5000 0.26429(4) 0.55849(4) 0.03208(18) Uani 1 2 d S T P . .
Cs3 Cs 0.5000 0.23386(6) 0.35011(6) 0.0299(3) Uani 1 2 d S T P . .
Cs4 Cs 0.5000 0.0000 0.5000 0.0304(3) Uani 1 4 d S T P . .
Cs6 Cs 0.34142(4) 0.31127(4) 0.43740(5) 0.03105(19) Uani 1 1 d . . . . .
Cs5 Cs 0.40521(5) 0.26033(7) 0.7500 0.0295(2) Uani 1 2 d S T P . .
Cs1 Cs 0.69093(5) 0.80494(7) 0.7500 0.0308(3) Uani 1 2 d S T P . .
Cs2 Cs 0.59762(4) 0.46714(5) 0.88468(5) 0.0375(2) Uani 1 1 d . . . . .
Cs7 Cs 0.35216(4) 0.10126(5) 0.58343(5) 0.0407(2) Uani 1 1 d . . . . .
Se2 Se 0.5000 0.41962(14) 0.7500 0.0287(5) Uani 1 4 d S T P . .
Se5 Se 0.27868(8) 0.5000 0.5000 0.0300(4) Uani 1 2 d S T P . .
Se6 Se 0.30214(6) 0.29369(7) 0.61544(7) 0.0298(3) Uani 1 1 d . . . . .
Se1 Se 0.59909(9) 0.64122(11) 0.7500 0.0322(4) Uani 1 2 d S T P . .
Se4 Se 0.5000 0.15167(10) 0.63206(10) 0.0299(4) Uani 1 2 d S T P . .
Se7 Se 0.11718(6) 0.39709(8) 0.60005(8) 0.0315(3) Uani 1 1 d . . . . .
Se3 Se 0.5000 0.37678(11) 0.48471(11) 0.0327(4) Uani 1 2 d S T P . .
Se8 Se 0.44214(12) 0.00967(13) 0.7500 0.0478(6) Uani 1 2 d S T P . .
C2 C 0.2488(13) 0.0154(17) 0.7253(16) 0.040(8) Uani 0.5 1 d . . . A -1
H2A H 0.2858 -0.0074 0.7077 0.048 Uiso 0.5 1 calc R . . A -1
H2B H 0.2218 -0.0279 0.7368 0.048 Uiso 0.5 1 calc R . . A -1
N2 N 0.2225(13) 0.0627(14) 0.6740(14) 0.043(6) Uani 0.5 1 d . . . A -1
H2C H 0.2256 0.0382 0.6333 0.052 Uiso 0.4583 1 calc GR . . A -1
H2D H 0.2414 0.1094 0.6721 0.052 Uiso 0.4583 1 calc GR . . A -1
H2E H 0.1839 0.0705 0.6839 0.052 Uiso 0.4583 1 calc GR . . A -1
N1 N 0.2984(11) 0.1314(12) 0.7685(12) 0.036(7) Uani 0.5 1 d . . . A -1
H1A H 0.2830 0.1544 0.7310 0.043 Uiso 0.4583 1 calc GR . . A -1
H1B H 0.3359 0.1161 0.7599 0.043 Uiso 0.4583 1 calc GR . . A -1
H1C H 0.2983 0.1660 0.8033 0.043 Uiso 0.4583 1 calc GR . . A -1
C1 C 0.2617(14) 0.0613(18) 0.7871(17) 0.037(7) Uani 0.5 1 d . . . A -1
H1D H 0.2833 0.0286 0.8200 0.044 Uiso 0.5 1 calc R . . A -1
H1E H 0.2245 0.0784 0.8084 0.044 Uiso 0.5 1 calc R . . A -1


_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 Se2 2.589(3) . ?
Hg1 Se1 2.559(2) . ?
Hg1 Se1 2.559(2) 3_656 ?
Hg3 Se5 2.6651(10) . ?
Hg3 Se6 2.5242(13) . ?
Hg3 Se7 2.5416(14) . ?
Hg2 Se4 2.420(2) . ?
Hg2 Se3 2.420(2) . ?
Cs3 Se1 3.6871(19) 11_565 ?
Cs3 Se1 3.6871(19) 9_666 ?
Cs3 Se7 3.6223(15) 13_556 ?
Cs3 Se7 3.6223(15) 8_556 ?
Cs3 Se3 3.620(2) . ?
Cs4 Se4 3.6879(19) . ?
Cs4 Se4 3.6878(19) 9_656 ?
Cs4 Se7 3.7599(14) 13_556 ?
Cs4 Se7 3.7599(14) 8_556 ?
Cs4 Se7 3.7599(14) 5_545 ?
Cs4 Se7 3.7599(14) 16_545 ?
Cs6 Se5 3.7495(11) . ?
Cs6 Se6 3.8720(16) 13_556 ?
Cs6 Se6 3.6467(17) . ?
Cs6 Se1 4.0301(12) 9_666 ?
Cs6 Se7 3.7707(15) 13_556 ?
Cs6 Se3 3.8912(11) . ?
Cs5 Se2 3.481(2) . ?
Cs5 Se6 3.5926(16) . ?
Cs5 Se6 3.5926(16) 10_557 ?
Cs5 Se4 3.6835(18) . ?
Cs5 Se4 3.6836(18) 10_557 ?
Cs1 Se6 3.6768(17) 14_557 ?
Cs1 Se6 3.6768(17) 5 ?
Cs1 Se1 3.500(2) . ?
Cs1 Se7 3.7569(16) 5 ?
Cs1 Se7 3.7569(16) 14_557 ?
Cs2 Se2 3.5627(11) . ?
Cs2 Se5 3.6653(17) 2_665 ?
Cs2 Se6 3.7488(16) 3_656 ?
Cs2 Se1 4.0032(17) . ?
Cs2 Se3 4.0022(18) 2_665 ?
Cs2 Se3 3.743(2) 10_557 ?
Cs7 Se5 3.8203(17) 13_556 ?
Cs7 Se6 3.5494(15) . ?
Cs7 Se4 3.6018(12) . ?
Cs7 Se7 3.6966(19) 13_556 ?
Cs7 Se7 3.5876(16) 16_545 ?
Cs7 Se8 4.1854(19) . ?
Se2 Cs5 3.481(2) 3_656 ?
Se2 Cs2 3.5627(11) 10_557 ?
Se2 Cs2 3.5627(11) 3_656 ?
Se2 Cs2 3.5627(11) 12_655 ?
Se5 Hg3 2.6651(10) 4_566 ?
Se5 Cs6 3.7495(11) 4_566 ?
Se5 Cs2 3.6653(17) 3_656 ?
Se5 Cs2 3.6653(17) 2_664 ?
Se5 Cs7 3.8202(17) 16 ?
Se5 Cs7 3.8202(17) 13_556 ?
Se6 Cs6 3.8721(16) 13_556 ?
Se6 Cs1 3.6768(16) 5_445 ?
Se6 Cs2 3.7488(16) 3_656 ?
Se1 Cs3 3.6872(19) 2_665 ?
Se1 Cs3 3.6872(19) 9_666 ?
Se1 Cs6 4.0301(12) 9_666 ?
Se1 Cs6 4.0301(12) 2_665 ?
Se1 Cs2 4.0032(17) 10_557 ?
Se4 Cs5 3.6835(18) 3_656 ?
Se4 Cs7 3.6019(12) 12_655 ?
Se7 Cs3 3.6223(15) 13_556 ?
Se7 Cs4 3.7598(14) 5_455 ?
Se7 Cs6 3.7708(15) 13_556 ?
Se7 Cs1 3.7570(16) 5_445 ?
Se7 Cs7 3.5875(16) 16 ?
Se7 Cs7 3.6965(19) 13_556 ?
Se3 Cs6 3.8911(11) 12_655 ?
Se3 Cs2 4.0021(18) 2_664 ?
Se3 Cs2 3.743(2) 10_557 ?
Se3 Cs2 3.743(2) 3_656 ?
Se3 Cs2 4.0021(18) 11_565 ?
Se8 Cs7 4.1854(19) 10_557 ?
Se8 Se8 2.631(5) 3_656 ?
C2 N2 1.43(4) . ?
C2 C1 1.48(4) . ?
N1 C1 1.51(3) . ?

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
Cs3 Hg1 Cs3 61.07(4) 2_665 9_666 ?
Cs2 Hg1 Cs3 92.55(2) 10_557 9_666 ?
Cs2 Hg1 Cs3 137.71(2) 3_656 2_665 ?
Cs2 Hg1 Cs3 92.55(2) 3_656 9_666 ?
Cs2 Hg1 Cs3 137.71(2) . 9_666 ?
Cs2 Hg1 Cs3 137.71(2) 10_557 2_665 ?
Cs2 Hg1 Cs3 137.71(2) 12_655 9_666 ?
Cs2 Hg1 Cs3 92.55(2) 12_655 2_665 ?
Cs2 Hg1 Cs3 92.55(2) . 2_665 ?
Cs2 Hg1 Cs2 125.84(4) 10_557 12_655 ?
Cs2 Hg1 Cs2 86.33(3) 3_656 12_655 ?
Cs2 Hg1 Cs2 86.33(3) . 10_557 ?
Cs2 Hg1 Cs2 125.84(4) 3_656 . ?
Cs2 Hg1 Cs2 69.48(3) 3_656 10_557 ?
Cs2 Hg1 Cs2 69.48(3) . 12_655 ?
Se2 Hg1 Cs3 149.464(19) . 9_666 ?
Se2 Hg1 Cs3 149.464(19) . 2_665 ?
Se2 Hg1 Cs2 62.919(18) . 12_655 ?
Se2 Hg1 Cs2 62.919(18) . . ?
Se2 Hg1 Cs2 62.919(18) . 10_557 ?
Se2 Hg1 Cs2 62.919(18) . 3_656 ?
Se1 Hg1 Cs3 65.89(4) 3_656 2_665 ?
Se1 Hg1 Cs3 65.89(4) 3_656 9_666 ?
Se1 Hg1 Cs3 65.89(4) . 2_665 ?
Se1 Hg1 Cs3 65.89(4) . 9_666 ?
Se1 Hg1 Cs2 135.857(17) . 3_656 ?
Se1 Hg1 Cs2 73.40(3) . 10_557 ?
Se1 Hg1 Cs2 73.40(3) . . ?
Se1 Hg1 Cs2 73.40(3) 3_656 12_655 ?
Se1 Hg1 Cs2 135.857(17) 3_656 10_557 ?
Se1 Hg1 Cs2 135.857(17) . 12_655 ?
Se1 Hg1 Cs2 73.40(3) 3_656 3_656 ?
Se1 Hg1 Cs2 135.858(17) 3_656 . ?
Se1 Hg1 Se2 118.31(5) 3_656 . ?
Se1 Hg1 Se2 118.31(5) . . ?
Se1 Hg1 Se1 123.37(9) . 3_656 ?
Cs6 Hg3 Cs6 83.40(2) 13_556 . ?
Cs6 Hg3 Cs2 131.69(2) 13_556 3_656 ?
Cs6 Hg3 Cs2 67.81(2) . 3_656 ?
Cs6 Hg3 Cs7 129.09(2) 13_556 16 ?
Cs1 Hg3 Cs6 67.69(2) 5_445 13_556 ?
Cs1 Hg3 Cs6 127.67(2) 5_445 . ?
Cs1 Hg3 Cs2 99.81(2) 5_445 3_656 ?
Cs1 Hg3 Cs7 103.70(3) 5_445 16 ?
Cs7 Hg3 Cs6 75.59(2) 13_556 13_556 ?
Cs7 Hg3 Cs6 73.93(2) 13_556 . ?
Cs7 Hg3 Cs6 127.99(2) 16 . ?
Cs7 Hg3 Cs1 132.67(3) 13_556 5_445 ?
Cs7 Hg3 Cs2 127.15(2) 13_556 3_656 ?
Cs7 Hg3 Cs2 98.97(2) 16 3_656 ?
Cs7 Hg3 Cs7 77.17(3) 13_556 16 ?
Se5 Hg3 Cs6 138.82(2) . 13_556 ?
Se5 Hg3 Cs6 63.78(2) . . ?
Se5 Hg3 Cs1 152.65(3) . 5_445 ?
Se5 Hg3 Cs2 59.04(4) . 3_656 ?
Se5 Hg3 Cs7 72.01(3) . 13_556 ?
Se5 Hg3 Cs7 66.57(3) . 16 ?
Se6 Hg3 Cs6 71.15(3) . 13_556 ?
Se6 Hg3 Cs6 62.10(4) . . ?
Se6 Hg3 Cs1 67.48(4) . 5_445 ?
Se6 Hg3 Cs2 61.31(3) . 3_656 ?
Se6 Hg3 Cs7 154.73(4) . 16 ?
Se6 Hg3 Cs7 126.75(4) . 13_556 ?
Se6 Hg3 Se5 109.82(5) . . ?
Se6 Hg3 Se7 129.12(5) . . ?
Se7 Hg3 Cs6 68.60(3) . 13_556 ?
Se7 Hg3 Cs6 138.71(4) . . ?
Se7 Hg3 Cs1 69.26(4) . 5_445 ?
Se7 Hg3 Cs2 152.92(4) . 3_656 ?
Se7 Hg3 Cs7 61.95(3) . 16 ?
Se7 Hg3 Cs7 70.18(4) . 13_556 ?
Se7 Hg3 Se5 120.90(5) . . ?
Cs3 Hg2 Cs6 58.885(15) . . ?
Cs3 Hg2 Cs6 58.885(15) . 12_655 ?
Cs3 Hg2 Cs5 149.347(16) . . ?
Cs3 Hg2 Cs5 149.347(16) . 3_656 ?
Cs3 Hg2 Cs2 111.28(2) . 10_557 ?
Cs3 Hg2 Cs2 111.28(2) . 3_656 ?
Cs3 Hg2 Cs7 91.80(2) . 12_655 ?
Cs3 Hg2 Cs7 91.80(2) . . ?
Cs6 Hg2 Cs6 109.93(3) 12_655 . ?
Cs5 Hg2 Cs6 151.70(2) 3_656 . ?
Cs5 Hg2 Cs6 94.067(19) . . ?
Cs5 Hg2 Cs6 151.70(2) . 12_655 ?
Cs5 Hg2 Cs6 94.068(19) 3_656 12_655 ?
Cs5 Hg2 Cs5 59.26(3) 3_656 . ?
Cs5 Hg2 Cs7 105.68(3) . 12_655 ?
Cs5 Hg2 Cs7 60.99(2) 3_656 12_655 ?
Cs5 Hg2 Cs7 105.68(3) 3_656 . ?
Cs5 Hg2 Cs7 60.99(2) . . ?
Cs2 Hg2 Cs6 64.486(17) 3_656 . ?
Cs2 Hg2 Cs6 114.76(2) 10_557 . ?
Cs2 Hg2 Cs6 114.76(2) 3_656 12_655 ?
Cs2 Hg2 Cs6 64.485(17) 10_557 12_655 ?
Cs2 Hg2 Cs5 92.34(2) 3_656 3_656 ?
Cs2 Hg2 Cs5 61.82(2) 10_557 3_656 ?
Cs2 Hg2 Cs5 92.34(2) 10_557 . ?
Cs2 Hg2 Cs5 61.82(2) 3_656 . ?
Cs2 Hg2 Cs2 62.50(3) 10_557 3_656 ?
Cs2 Hg2 Cs7 95.247(18) 10_557 12_655 ?
Cs2 Hg2 Cs7 95.247(18) 3_656 . ?
Cs2 Hg2 Cs7 152.12(3) 10_557 . ?
Cs2 Hg2 Cs7 152.12(3) 3_656 12_655 ?
Cs7 Hg2 Cs6 143.39(3) 12_655 . ?
Cs7 Hg2 Cs6 63.383(17) . . ?
Cs7 Hg2 Cs6 143.40(3) . 12_655 ?
Cs7 Hg2 Cs6 63.383(17) 12_655 12_655 ?
Cs7 Hg2 Cs7 99.60(3) . 12_655 ?
Se4 Hg2 Cs3 119.77(5) . . ?
Se4 Hg2 Cs6 118.27(2) . 12_655 ?
Se4 Hg2 Cs6 118.27(2) . . ?
Se4 Hg2 Cs5 57.64(4) . . ?
Se4 Hg2 Cs5 57.64(4) . 3_656 ?
Se4 Hg2 Cs2 119.46(4) . 10_557 ?
Se4 Hg2 Cs2 119.46(4) . 3_656 ?
Se4 Hg2 Cs7 54.89(2) . . ?
Se4 Hg2 Cs7 54.89(2) . 12_655 ?
Se4 Hg2 Se3 179.89(8) . . ?
Se3 Hg2 Cs3 60.12(5) . . ?
Se3 Hg2 Cs6 61.69(2) . . ?
Se3 Hg2 Cs6 61.69(2) . 12_655 ?
Se3 Hg2 Cs5 122.46(5) . 3_656 ?
Se3 Hg2 Cs5 122.46(5) . . ?
Se3 Hg2 Cs2 60.63(4) . 10_557 ?
Se3 Hg2 Cs2 60.63(4) . 3_656 ?
Se3 Hg2 Cs7 125.07(3) . . ?
Se3 Hg2 Cs7 125.07(3) . 12_655 ?
Hg1 Cs3 Hg2 113.32(3) 9_666 . ?
Hg1 Cs3 Cs3 59.465(19) 9_666 10_556 ?
Hg1 Cs3 Cs6 86.37(2) 9_666 12_655 ?
Hg1 Cs3 Cs6 86.37(2) 9_666 . ?
Hg1 Cs3 Cs1 84.84(2) 9_666 11_565 ?
Hg1 Cs3 Cs1 84.84(2) 9_666 9_666 ?
Hg2 Cs3 Cs6 63.49(2) . 12_655 ?
Hg2 Cs3 Cs6 63.49(2) . . ?
Hg2 Cs3 Cs1 115.163(15) . 11_565 ?
Hg2 Cs3 Cs1 115.163(15) . 9_666 ?
Cs3 Cs3 Hg2 172.782(18) 10_556 . ?
Cs3 Cs3 Cs6 114.20(2) 10_556 12_655 ?
Cs3 Cs3 Cs6 114.20(2) 10_556 . ?
Cs3 Cs3 Cs1 65.727(15) 10_556 11_565 ?
Cs3 Cs3 Cs1 65.727(15) 10_556 9_666 ?
Cs6 Cs3 Cs6 117.71(4) 12_655 . ?
Cs6 Cs3 Cs1 56.007(15) 12_655 11_565 ?
Cs6 Cs3 Cs1 169.51(3) . 11_565 ?
Cs6 Cs3 Cs1 56.006(15) . 9_666 ?
Cs6 Cs3 Cs1 169.51(3) 12_655 9_666 ?
Cs1 Cs3 Cs1 128.60(3) 9_666 11_565 ?
Se1 Cs3 Hg1 39.31(3) 9_666 9_666 ?
Se1 Cs3 Hg1 39.31(3) 11_565 9_666 ?
Se1 Cs3 Hg2 117.38(3) 11_565 . ?
Se1 Cs3 Hg2 117.38(3) 9_666 . ?
Se1 Cs3 Cs3 57.51(2) 11_565 10_556 ?
Se1 Cs3 Cs3 57.51(2) 9_666 10_556 ?
Se1 Cs3 Cs6 60.91(2) 9_666 . ?
Se1 Cs3 Cs6 60.91(2) 11_565 12_655 ?
Se1 Cs3 Cs6 124.05(4) 9_666 12_655 ?
Se1 Cs3 Cs6 124.05(4) 11_565 . ?
Se1 Cs3 Cs1 114.21(4) 9_666 11_565 ?
Se1 Cs3 Cs1 46.28(3) 11_565 11_565 ?
Se1 Cs3 Cs1 46.28(3) 9_666 9_666 ?
Se1 Cs3 Cs1 114.21(4) 11_565 9_666 ?
Se1 Cs3 Se1 75.33(6) 11_565 9_666 ?
Se7 Cs3 Hg1 132.27(3) 8_556 9_666 ?
Se7 Cs3 Hg1 132.27(3) 13_556 9_666 ?
Se7 Cs3 Hg2 78.92(3) 8_556 . ?
Se7 Cs3 Hg2 78.92(3) 13_556 . ?
Se7 Cs3 Cs3 105.80(3) 13_556 10_556 ?
Se7 Cs3 Cs3 105.80(3) 8_556 10_556 ?
Se7 Cs3 Cs6 56.94(3) 13_556 . ?
Se7 Cs3 Cs6 56.94(3) 8_556 12_655 ?
Se7 Cs3 Cs6 135.52(4) 8_556 . ?
Se7 Cs3 Cs6 135.52(4) 13_556 12_655 ?
Se7 Cs3 Cs1 50.46(3) 13_556 9_666 ?
Se7 Cs3 Cs1 133.55(4) 8_556 9_666 ?
Se7 Cs3 Cs1 133.55(4) 13_556 11_565 ?
Se7 Cs3 Cs1 50.46(3) 8_556 11_565 ?
Se7 Cs3 Se1 163.02(5) 13_556 11_565 ?
Se7 Cs3 Se1 163.02(5) 8_556 9_666 ?
Se7 Cs3 Se1 93.29(4) 8_556 11_565 ?
Se7 Cs3 Se1 93.29(4) 13_556 9_666 ?
Se7 Cs3 Se7 94.71(5) 13_556 8_556 ?
Se3 Cs3 Hg1 77.89(4) . 9_666 ?
Se3 Cs3 Hg2 35.42(3) . . ?
Se3 Cs3 Cs3 137.36(4) . 10_556 ?
Se3 Cs3 Cs6 58.992(18) . . ?
Se3 Cs3 Cs6 58.991(18) . 12_655 ?
Se3 Cs3 Cs1 113.328(18) . 9_666 ?
Se3 Cs3 Cs1 113.328(18) . 11_565 ?
Se3 Cs3 Se1 90.07(4) . 11_565 ?
Se3 Cs3 Se1 90.07(4) . 9_666 ?
Se3 Cs3 Se7 102.71(4) . 8_556 ?
Se3 Cs3 Se7 102.71(4) . 13_556 ?
Cs3 Cs4 Cs3 180.00(2) 9_656 . ?
Cs7 Cs4 Cs3 95.790(16) 4_556 . ?
Cs7 Cs4 Cs3 95.790(16) 9_656 . ?
Cs7 Cs4 Cs3 95.790(16) 12_655 9_656 ?
Cs7 Cs4 Cs3 84.210(16) 12_655 . ?
Cs7 Cs4 Cs3 84.210(16) 9_656 9_656 ?
Cs7 Cs4 Cs3 95.790(16) . 9_656 ?
Cs7 Cs4 Cs3 84.210(16) . . ?
Cs7 Cs4 Cs3 84.210(16) 4_556 9_656 ?
Cs7 Cs4 Cs7 70.98(3) . 4_556 ?
Cs7 Cs4 Cs7 70.98(3) 12_655 9_656 ?
Cs7 Cs4 Cs7 109.02(3) 4_556 9_656 ?
Cs7 Cs4 Cs7 109.02(3) . 12_655 ?
Cs7 Cs4 Cs7 180.000(16) 4_556 12_655 ?
Cs7 Cs4 Cs7 180.0 . 9_656 ?
Se4 Cs4 Cs3 98.42(3) . 9_656 ?
Se4 Cs4 Cs3 81.58(3) . . ?
Se4 Cs4 Cs3 81.58(3) 9_656 9_656 ?
Se4 Cs4 Cs3 98.42(3) 9_656 . ?
Se4 Cs4 Cs7 54.526(13) . . ?
Se4 Cs4 Cs7 54.528(13) 9_656 9_656 ?
Se4 Cs4 Cs7 125.472(13) . 4_556 ?
Se4 Cs4 Cs7 125.474(13) 9_656 . ?
Se4 Cs4 Cs7 54.528(13) 9_656 4_556 ?
Se4 Cs4 Cs7 125.472(13) 9_656 12_655 ?
Se4 Cs4 Cs7 54.528(13) . 12_655 ?
Se4 Cs4 Cs7 125.472(13) . 9_656 ?
Se4 Cs4 Se4 180.00(4) 9_656 . ?
Se4 Cs4 Se7 92.38(3) 9_656 5_545 ?
Se4 Cs4 Se7 92.38(3) 9_656 16_545 ?
Se4 Cs4 Se7 87.62(3) 9_656 13_556 ?
Se4 Cs4 Se7 87.62(3) . 5_545 ?
Se4 Cs4 Se7 87.62(3) . 16_545 ?
Se4 Cs4 Se7 87.62(3) 9_656 8_556 ?
Se4 Cs4 Se7 92.38(3) . 8_556 ?
Se4 Cs4 Se7 92.38(3) . 13_556 ?
Se7 Cs4 Cs3 133.68(2) 13_556 9_656 ?
Se7 Cs4 Cs3 133.68(2) 5_545 . ?
Se7 Cs4 Cs3 46.32(2) 8_556 . ?
Se7 Cs4 Cs3 46.32(2) 5_545 9_656 ?
Se7 Cs4 Cs3 133.68(2) 16_545 . ?
Se7 Cs4 Cs3 46.32(2) 16_545 9_656 ?
Se7 Cs4 Cs3 46.32(2) 13_556 . ?
Se7 Cs4 Cs3 133.68(2) 8_556 9_656 ?
Se7 Cs4 Cs7 53.86(2) 13_556 4_556 ?
Se7 Cs4 Cs7 126.14(2) 16_545 9_656 ?
Se7 Cs4 Cs7 124.35(3) 16_545 12_655 ?
Se7 Cs4 Cs7 126.14(2) 5_545 4_556 ?
Se7 Cs4 Cs7 55.65(3) 16_545 4_556 ?
Se7 Cs4 Cs7 124.35(3) 13_556 9_656 ?
Se7 Cs4 Cs7 124.35(3) 8_556 4_556 ?
Se7 Cs4 Cs7 124.35(3) 5_545 . ?
Se7 Cs4 Cs7 53.86(2) 8_556 9_656 ?
Se7 Cs4 Cs7 53.86(2) 16_545 . ?
Se7 Cs4 Cs7 53.86(2) 5_545 12_655 ?
Se7 Cs4 Cs7 126.14(2) 8_556 . ?
Se7 Cs4 Cs7 55.65(3) 8_556 12_655 ?
Se7 Cs4 Cs7 126.14(2) 13_556 12_655 ?
Se7 Cs4 Cs7 55.65(3) 5_545 9_656 ?
Se7 Cs4 Cs7 55.65(3) 13_556 . ?
Se7 Cs4 Se7 89.75(4) 5_545 8_556 ?
Se7 Cs4 Se7 180.0 16_545 8_556 ?
Se7 Cs4 Se7 89.75(4) 13_556 16_545 ?
Se7 Cs4 Se7 90.25(4) 5_545 16_545 ?
Se7 Cs4 Se7 180.00(4) 13_556 5_545 ?
Se7 Cs4 Se7 90.25(4) 13_556 8_556 ?
Hg3 Cs6 Hg3 96.60(2) 13_556 . ?
Hg3 Cs6 Hg2 102.25(2) . . ?
Hg3 Cs6 Hg2 102.08(2) 13_556 . ?
Hg3 Cs6 Cs3 91.48(2) 13_556 . ?
Hg3 Cs6 Cs3 159.61(3) . . ?
Hg3 Cs6 Cs1 130.44(3) . 9_666 ?
Hg3 Cs6 Cs1 55.559(19) 13_556 9_666 ?
Hg3 Cs6 Cs2 93.80(2) . 2_664 ?
Hg3 Cs6 Cs2 160.46(3) 13_556 2_664 ?
Hg3 Cs6 Se6 38.09(2) 13_556 13_556 ?
Hg3 Cs6 Se1 104.18(3) 13_556 9_666 ?
Hg3 Cs6 Se3 131.14(3) 13_556 . ?
Cs3 Cs6 Hg2 57.62(2) . . ?
Cs3 Cs6 Cs1 69.18(3) . 9_666 ?
Cs1 Cs6 Hg2 121.84(3) 9_666 . ?
Cs2 Cs6 Hg2 91.76(2) 2_664 . ?
Cs2 Cs6 Cs3 84.30(2) 2_664 . ?
Cs2 Cs6 Cs1 105.37(3) 2_664 9_666 ?
Se5 Cs6 Hg3 39.617(19) . . ?
Se5 Cs6 Hg3 131.27(4) . 13_556 ?
Se5 Cs6 Hg2 106.85(3) . . ?
Se5 Cs6 Cs3 137.18(4) . . ?
Se5 Cs6 Cs1 128.62(3) . 9_666 ?
Se5 Cs6 Cs2 54.74(2) . 2_664 ?
Se5 Cs6 Se6 99.80(4) . 13_556 ?
Se5 Cs6 Se1 104.88(3) . 9_666 ?
Se5 Cs6 Se7 168.21(4) . 13_556 ?
Se5 Cs6 Se3 91.35(4) . . ?
Se6 Cs6 Hg3 84.52(3) . 13_556 ?
Se6 Cs6 Hg3 79.03(3) 13_556 . ?
Se6 Cs6 Hg3 37.72(2) . . ?
Se6 Cs6 Hg2 70.11(3) . . ?
Se6 Cs6 Hg2 138.77(3) 13_556 . ?
Se6 Cs6 Cs3 125.42(3) . . ?
Se6 Cs6 Cs3 117.66(3) 13_556 . ?
Se6 Cs6 Cs1 53.39(3) 13_556 9_666 ?
Se6 Cs6 Cs1 139.23(3) . 9_666 ?
Se6 Cs6 Cs2 113.42(3) . 2_664 ?
Se6 Cs6 Cs2 129.45(3) 13_556 2_664 ?
Se6 Cs6 Se5 70.07(3) . . ?
Se6 Cs6 Se6 90.91(4) . 13_556 ?
Se6 Cs6 Se1 97.39(4) 13_556 9_666 ?
Se6 Cs6 Se1 171.00(4) . 9_666 ?
Se6 Cs6 Se7 99.93(4) . 13_556 ?
Se6 Cs6 Se3 168.68(4) 13_556 . ?
Se6 Cs6 Se3 91.06(4) . . ?
Se1 Cs6 Hg3 140.87(4) 9_666 . ?
Se1 Cs6 Hg2 105.24(3) 9_666 . ?
Se1 Cs6 Cs3 53.09(3) 9_666 . ?
Se1 Cs6 Cs1 49.76(3) 9_666 9_666 ?
Se1 Cs6 Cs2 58.34(3) 9_666 2_664 ?
Se7 Cs6 Hg3 128.63(3) 13_556 . ?
Se7 Cs6 Hg3 38.87(2) 13_556 13_556 ?
Se7 Cs6 Hg2 74.27(3) 13_556 . ?
Se7 Cs6 Cs3 53.62(3) 13_556 . ?
Se7 Cs6 Cs1 55.26(3) 13_556 9_666 ?
Se7 Cs6 Cs2 136.96(3) 13_556 2_664 ?
Se7 Cs6 Se6 73.52(3) 13_556 13_556 ?
Se7 Cs6 Se1 85.83(4) 13_556 9_666 ?
Se7 Cs6 Se3 95.16(4) 13_556 . ?
Se3 Cs6 Hg3 108.98(4) . . ?
Se3 Cs6 Hg2 33.20(3) . . ?
Se3 Cs6 Cs3 52.89(3) . . ?
Se3 Cs6 Cs1 120.20(4) . 9_666 ?
Se3 Cs6 Cs2 59.33(3) . 2_664 ?
Se3 Cs6 Se1 81.48(4) . 9_666 ?
Hg2 Cs5 Hg2 120.71(3) . 10_557 ?
Hg2 Cs5 Cs2 121.10(3) 10_557 3_656 ?
Hg2 Cs5 Cs2 58.191(18) . 3_656 ?
Hg2 Cs5 Cs2 121.10(3) . 12_655 ?
Hg2 Cs5 Cs2 58.191(18) 10_557 12_655 ?
Hg2 Cs5 Cs7 59.963(17) . . ?
Hg2 Cs5 Cs7 59.963(17) 10_557 10_557 ?
Hg2 Cs5 Cs7 141.99(3) . 10_557 ?
Hg2 Cs5 Cs7 141.99(3) 10_557 . ?
Cs5 Cs5 Hg2 60.372(14) 3_656 . ?
Cs5 Cs5 Hg2 60.372(14) 3_656 10_557 ?
Cs5 Cs5 Cs2 90.831(19) 3_656 12_655 ?
Cs5 Cs5 Cs2 90.831(19) 3_656 3_656 ?
Cs5 Cs5 Cs7 105.74(2) 3_656 10_557 ?
Cs5 Cs5 Cs7 105.74(2) 3_656 . ?
Cs2 Cs5 Cs2 73.80(3) 12_655 3_656 ?
Cs2 Cs5 Cs7 92.403(18) 12_655 10_557 ?
Cs2 Cs5 Cs7 158.75(3) 3_656 10_557 ?
Cs2 Cs5 Cs7 92.403(18) 3_656 . ?
Cs2 Cs5 Cs7 158.75(3) 12_655 . ?
Cs7 Cs5 Cs7 95.68(3) . 10_557 ?
Se2 Cs5 Hg2 71.44(2) . 10_557 ?
Se2 Cs5 Hg2 71.44(2) . . ?
Se2 Cs5 Cs5 51.74(3) . 3_656 ?
Se2 Cs5 Cs2 51.76(2) . 12_655 ?
Se2 Cs5 Cs2 51.76(2) . 3_656 ?
Se2 Cs5 Cs7 130.55(2) . 10_557 ?
Se2 Cs5 Cs7 130.55(2) . . ?
Se2 Cs5 Se6 106.19(4) . 10_557 ?
Se2 Cs5 Se6 106.19(4) . . ?
Se2 Cs5 Se4 92.02(4) . 10_557 ?
Se2 Cs5 Se4 92.02(4) . . ?
Se6 Cs5 Hg2 71.09(2) . . ?
Se6 Cs5 Hg2 164.59(4) . 10_557 ?
Se6 Cs5 Hg2 71.09(2) 10_557 10_557 ?
Se6 Cs5 Hg2 164.59(4) 10_557 . ?
Se6 Cs5 Cs5 130.71(3) . 3_656 ?
Se6 Cs5 Cs5 130.72(3) 10_557 3_656 ?
Se6 Cs5 Cs2 107.94(4) . 12_655 ?
Se6 Cs5 Cs2 107.94(4) 10_557 3_656 ?
Se6 Cs5 Cs2 54.43(3) 10_557 12_655 ?
Se6 Cs5 Cs2 54.43(3) . 3_656 ?
Se6 Cs5 Cs7 51.07(3) 10_557 10_557 ?
Se6 Cs5 Cs7 118.04(4) 10_557 . ?
Se6 Cs5 Cs7 51.06(3) . . ?
Se6 Cs5 Cs7 118.04(4) . 10_557 ?
Se6 Cs5 Se6 95.64(5) . 10_557 ?
Se6 Cs5 Se4 158.71(5) . 10_557 ?
Se6 Cs5 Se4 158.71(5) 10_557 . ?
Se6 Cs5 Se4 89.59(3) 10_557 10_557 ?
Se6 Cs5 Se4 89.59(3) . . ?
Se4 Cs5 Hg2 33.70(3) . . ?
Se4 Cs5 Hg2 33.70(3) 10_557 10_557 ?
Se4 Cs5 Hg2 105.62(4) 10_557 . ?
Se4 Cs5 Hg2 105.62(4) . 10_557 ?
Se4 Cs5 Cs5 54.19(2) 10_557 3_656 ?
Se4 Cs5 Cs5 54.19(2) . 3_656 ?
Se4 Cs5 Cs2 142.53(4) . 12_655 ?
Se4 Cs5 Cs2 142.53(4) 10_557 3_656 ?
Se4 Cs5 Cs2 91.89(3) . 3_656 ?
Se4 Cs5 Cs2 91.89(3) 10_557 12_655 ?
Se4 Cs5 Cs7 108.51(4) 10_557 . ?
Se4 Cs5 Cs7 108.51(4) . 10_557 ?
Se4 Cs5 Cs7 51.56(2) . . ?
Se4 Cs5 Cs7 51.56(2) 10_557 10_557 ?
Se4 Cs5 Se4 78.62(6) . 10_557 ?
Hg3 Cs1 Hg3 125.83(3) 14_557 5 ?
Hg3 Cs1 Cs3 128.11(3) 5 2_665 ?
Hg3 Cs1 Cs3 83.41(2) 14_557 2_665 ?
Hg3 Cs1 Cs3 83.41(2) 5 9_666 ?
Hg3 Cs1 Cs3 128.11(3) 14_557 9_666 ?
Hg3 Cs1 Cs6 56.747(14) 14_557 2_665 ?
Hg3 Cs1 Cs6 175.20(4) 14_557 9_666 ?
Hg3 Cs1 Cs6 56.747(14) 5 9_666 ?
Hg3 Cs1 Cs6 175.20(3) 5 2_665 ?
Hg3 Cs1 Cs5 81.22(2) 5 5 ?
Hg3 Cs1 Cs5 81.22(2) 14_557 5 ?
Cs3 Cs1 Cs3 48.55(3) 9_666 2_665 ?
Cs3 Cs1 Cs5 150.31(2) 2_665 5 ?
Cs3 Cs1 Cs5 150.31(2) 9_666 5 ?
Cs6 Cs1 Cs3 54.82(2) 9_666 9_666 ?
Cs6 Cs1 Cs3 54.82(2) 2_665 2_665 ?
Cs6 Cs1 Cs3 97.88(3) 2_665 9_666 ?
Cs6 Cs1 Cs3 97.88(3) 9_666 2_665 ?
Cs6 Cs1 Cs6 120.35(3) 9_666 2_665 ?
Cs6 Cs1 Cs5 95.60(2) 2_665 5 ?
Cs6 Cs1 Cs5 95.60(2) 9_666 5 ?
Se6 Cs1 Hg3 121.07(4) 5 14_557 ?
Se6 Cs1 Hg3 121.07(4) 14_557 5 ?
Se6 Cs1 Hg3 39.36(2) 14_557 14_557 ?
Se6 Cs1 Hg3 39.36(2) 5 5 ?
Se6 Cs1 Cs3 155.52(3) 14_557 9_666 ?
Se6 Cs1 Cs3 108.35(3) 14_557 2_665 ?
Se6 Cs1 Cs3 108.35(3) 5 9_666 ?
Se6 Cs1 Cs3 155.52(3) 5 2_665 ?
Se6 Cs1 Cs6 136.22(4) 14_557 9_666 ?
Se6 Cs1 Cs6 136.22(4) 5 2_665 ?
Se6 Cs1 Cs6 57.71(3) 5 9_666 ?
Se6 Cs1 Cs6 57.71(3) 14_557 2_665 ?
Se6 Cs1 Cs5 46.56(3) 14_557 5 ?
Se6 Cs1 Cs5 46.56(3) 5 5 ?
Se6 Cs1 Se6 92.78(5) 14_557 5 ?
Se6 Cs1 Se7 154.27(5) 14_557 5 ?
Se6 Cs1 Se7 75.95(3) 5 5 ?
Se6 Cs1 Se7 154.27(5) 5 14_557 ?
Se6 Cs1 Se7 75.95(3) 14_557 14_557 ?
Se1 Cs1 Hg3 116.792(18) . 14_557 ?
Se1 Cs1 Hg3 116.792(18) . 5 ?
Se1 Cs1 Cs3 49.58(3) . 9_666 ?
Se1 Cs1 Cs3 49.58(3) . 2_665 ?
Se1 Cs1 Cs6 61.499(18) . 9_666 ?
Se1 Cs1 Cs6 61.499(18) . 2_665 ?
Se1 Cs1 Cs5 117.69(4) . 5 ?
Se1 Cs1 Se6 111.60(4) . 14_557 ?
Se1 Cs1 Se6 111.60(4) . 5 ?
Se1 Cs1 Se7 94.10(4) . 14_557 ?
Se1 Cs1 Se7 94.10(4) . 5 ?
Se7 Cs1 Hg3 39.25(2) 5 5 ?
Se7 Cs1 Hg3 39.25(2) 14_557 14_557 ?
Se7 Cs1 Hg3 129.18(4) 14_557 5 ?
Se7 Cs1 Hg3 129.18(4) 5 14_557 ?
Se7 Cs1 Cs3 48.04(3) 5 9_666 ?
Se7 Cs1 Cs3 48.04(3) 14_557 2_665 ?
Se7 Cs1 Cs3 88.89(3) 14_557 9_666 ?
Se7 Cs1 Cs3 88.89(3) 5 2_665 ?
Se7 Cs1 Cs6 143.58(4) 14_557 9_666 ?
Se7 Cs1 Cs6 143.58(4) 5 2_665 ?
Se7 Cs1 Cs6 55.56(2) 5 9_666 ?
Se7 Cs1 Cs6 55.56(2) 14_557 2_665 ?
Se7 Cs1 Cs5 120.41(3) 5 5 ?
Se7 Cs1 Cs5 120.41(3) 14_557 5 ?
Se7 Cs1 Se7 104.32(5) 5 14_557 ?
Hg1 Cs2 Hg3 142.00(3) . 3_656 ?
Hg1 Cs2 Hg2 104.74(2) . 10_557 ?
Hg1 Cs2 Cs6 86.87(2) . 2_665 ?
Hg1 Cs2 Cs5 86.85(2) . 3_656 ?
Hg1 Cs2 Cs2 55.260(16) . 12_655 ?
Hg1 Cs2 Se1 37.78(3) . . ?
Hg1 Cs2 Se3 73.59(3) . 2_665 ?
Hg3 Cs2 Hg2 101.55(2) 3_656 10_557 ?
Hg3 Cs2 Cs5 83.05(2) 3_656 3_656 ?
Hg3 Cs2 Cs2 159.924(15) 3_656 12_655 ?
Hg2 Cs2 Cs5 59.984(19) 10_557 3_656 ?
Hg2 Cs2 Cs2 58.750(13) 10_557 12_655 ?
Cs6 Cs2 Hg3 85.19(2) 2_665 3_656 ?
Cs6 Cs2 Hg2 147.84(3) 2_665 10_557 ?
Cs6 Cs2 Cs5 151.90(3) 2_665 3_656 ?
Cs6 Cs2 Cs2 109.366(17) 2_665 12_655 ?
Cs5 Cs2 Cs2 89.168(19) 3_656 12_655 ?
Se2 Cs2 Hg1 40.31(4) . . ?
Se2 Cs2 Hg3 130.20(4) . 3_656 ?
Se2 Cs2 Hg2 71.77(4) . 10_557 ?
Se2 Cs2 Cs6 126.98(5) . 2_665 ?
Se2 Cs2 Cs5 50.13(4) . 3_656 ?
Se2 Cs2 Cs2 51.461(18) . 12_655 ?
Se2 Cs2 Se5 168.21(4) . 2_665 ?
Se2 Cs2 Se6 101.34(4) . 3_656 ?
Se2 Cs2 Se1 71.22(4) . . ?
Se2 Cs2 Se3 92.99(4) . 10_557 ?
Se2 Cs2 Se3 100.22(4) . 2_665 ?
Se5 Cs2 Hg1 142.48(3) 2_665 . ?
Se5 Cs2 Hg3 38.572(19) 2_665 3_656 ?
Se5 Cs2 Hg2 111.08(3) 2_665 10_557 ?
Se5 Cs2 Cs6 56.649(18) 2_665 2_665 ?
Se5 Cs2 Cs5 120.52(3) 2_665 3_656 ?
Se5 Cs2 Cs2 140.12(2) 2_665 12_655 ?
Se5 Cs2 Se6 69.88(3) 2_665 3_656 ?
Se5 Cs2 Se1 107.05(3) 2_665 . ?
Se5 Cs2 Se3 95.11(4) 2_665 10_557 ?
Se5 Cs2 Se3 90.85(3) 2_665 2_665 ?
Se6 Cs2 Hg1 135.03(4) 3_656 . ?
Se6 Cs2 Hg3 36.20(2) 3_656 3_656 ?
Se6 Cs2 Hg2 70.71(3) 3_656 10_557 ?
Se6 Cs2 Cs6 121.40(3) 3_656 2_665 ?
Se6 Cs2 Cs5 51.21(3) 3_656 3_656 ?
Se6 Cs2 Cs2 127.44(2) 3_656 12_655 ?
Se6 Cs2 Se1 125.94(4) 3_656 . ?
Se6 Cs2 Se3 150.33(5) 3_656 2_665 ?
Se1 Cs2 Hg3 109.16(4) . 3_656 ?
Se1 Cs2 Hg2 141.84(4) . 10_557 ?
Se1 Cs2 Cs6 58.96(3) . 2_665 ?
Se1 Cs2 Cs5 101.37(3) . 3_656 ?
Se1 Cs2 Cs2 90.48(3) . 12_655 ?
Se3 Cs2 Hg1 108.84(3) 10_557 . ?
Se3 Cs2 Hg3 129.42(3) 2_665 3_656 ?
Se3 Cs2 Hg3 108.38(3) 10_557 3_656 ?
Se3 Cs2 Hg2 97.28(3) 2_665 10_557 ?
Se3 Cs2 Hg2 34.30(3) 10_557 10_557 ?
Se3 Cs2 Cs6 56.75(2) 2_665 2_665 ?
Se3 Cs2 Cs6 113.66(4) 10_557 2_665 ?
Se3 Cs2 Cs5 94.28(4) 10_557 3_656 ?
Se3 Cs2 Cs5 145.48(3) 2_665 3_656 ?
Se3 Cs2 Cs2 53.63(2) 10_557 12_655 ?
Se3 Cs2 Cs2 56.31(2) 2_665 12_655 ?
Se3 Cs2 Se6 91.84(4) 10_557 3_656 ?
Se3 Cs2 Se1 140.68(4) 10_557 . ?
Se3 Cs2 Se1 80.47(4) 2_665 . ?
Se3 Cs2 Se3 66.85(5) 10_557 2_665 ?
Hg3 Cs7 Hg3 77.14(2) 13_556 16_545 ?
Hg3 Cs7 Hg2 155.45(3) 16_545 . ?
Hg3 Cs7 Hg2 105.23(3) 13_556 . ?
Hg3 Cs7 Cs4 89.065(19) 16_545 . ?
Hg3 Cs7 Cs4 93.53(2) 13_556 . ?
Hg3 Cs7 Cs6 130.96(3) 16_545 . ?
Hg3 Cs7 Cs6 53.986(19) 13_556 . ?
Hg3 Cs7 Cs5 133.46(3) 16_545 . ?
Hg3 Cs7 Cs5 139.85(3) 13_556 . ?
Hg3 Cs7 Se5 41.570(14) 13_556 13_556 ?
Hg3 Cs7 Se7 40.30(2) 13_556 13_556 ?
Hg3 Cs7 Se8 84.57(4) 16_545 . ?
Hg3 Cs7 Se8 159.14(4) 13_556 . ?
Hg2 Cs7 Cs6 58.335(18) . . ?
Hg2 Cs7 Cs5 59.05(2) . . ?
Cs4 Cs7 Hg2 66.474(18) . . ?
Cs4 Cs7 Cs6 96.96(2) . . ?
Cs4 Cs7 Cs5 109.51(3) . . ?
Cs4 Cs7 Se8 76.04(3) . . ?
Cs5 Cs7 Cs6 89.94(2) . . ?
Se5 Cs7 Hg3 39.798(13) 13_556 16_545 ?
Se5 Cs7 Hg2 146.66(3) 13_556 . ?
Se5 Cs7 Cs4 105.65(3) 13_556 . ?
Se5 Cs7 Cs6 92.49(2) 13_556 . ?
Se5 Cs7 Cs5 144.17(4) 13_556 . ?
Se5 Cs7 Se8 123.37(4) 13_556 . ?
Se6 Cs7 Hg3 88.64(3) . 13_556 ?
Se6 Cs7 Hg3 133.52(4) . 16_545 ?
Se6 Cs7 Hg2 70.94(3) . . ?
Se6 Cs7 Cs4 136.37(4) . . ?
Se6 Cs7 Cs6 50.93(3) . . ?
Se6 Cs7 Cs5 51.94(3) . . ?
Se6 Cs7 Se5 104.52(4) . 13_556 ?
Se6 Cs7 Se4 91.60(4) . . ?
Se6 Cs7 Se7 103.21(4) . 13_556 ?
Se6 Cs7 Se7 162.65(5) . 16_545 ?
Se6 Cs7 Se8 111.44(4) . . ?
Se4 Cs7 Hg3 130.01(4) . 16_545 ?
Se4 Cs7 Hg3 133.27(4) . 13_556 ?
Se4 Cs7 Hg2 33.33(3) . . ?
Se4 Cs7 Cs4 56.50(3) . . ?
Se4 Cs7 Cs6 91.67(4) . . ?
Se4 Cs7 Cs5 53.23(3) . . ?
Se4 Cs7 Se5 162.06(4) . 13_556 ?
Se4 Cs7 Se7 94.85(4) . 13_556 ?
Se4 Cs7 Se8 54.81(5) . . ?
Se7 Cs7 Hg3 93.93(3) 13_556 16_545 ?
Se7 Cs7 Hg3 38.70(2) 16_545 16_545 ?
Se7 Cs7 Hg3 101.42(3) 16_545 13_556 ?
Se7 Cs7 Hg2 74.99(3) 13_556 . ?
Se7 Cs7 Hg2 118.86(3) 16_545 . ?
Se7 Cs7 Cs4 57.82(3) 16_545 . ?
Se7 Cs7 Cs4 57.12(3) 13_556 . ?
Se7 Cs7 Cs6 145.94(4) 16_545 . ?
Se7 Cs7 Cs6 52.45(3) 13_556 . ?
Se7 Cs7 Cs5 118.62(4) 16_545 . ?
Se7 Cs7 Cs5 132.23(3) 13_556 . ?
Se7 Cs7 Se5 74.10(3) 13_556 13_556 ?
Se7 Cs7 Se5 75.32(3) 16_545 13_556 ?
Se7 Cs7 Se4 91.65(4) 16_545 . ?
Se7 Cs7 Se7 93.49(4) 16_545 13_556 ?
Se7 Cs7 Se8 57.73(4) 16_545 . ?
Se7 Cs7 Se8 133.16(4) 13_556 . ?
Se8 Cs7 Hg2 87.35(4) . . ?
Se8 Cs7 Cs6 144.12(4) . . ?
Se8 Cs7 Cs5 60.94(3) . . ?
Hg1 Se2 Cs5 141.74(3) . 3_656 ?
Hg1 Se2 Cs5 141.74(3) . . ?
Hg1 Se2 Cs2 76.77(4) . 3_656 ?
Hg1 Se2 Cs2 76.77(4) . . ?
Hg1 Se2 Cs2 76.77(4) . 12_655 ?
Hg1 Se2 Cs2 76.77(4) . 10_557 ?
Cs5 Se2 Cs5 76.51(6) 3_656 . ?
Cs5 Se2 Cs2 124.44(5) 3_656 3_656 ?
Cs5 Se2 Cs2 78.11(3) 3_656 10_557 ?
Cs5 Se2 Cs2 78.11(3) . 12_655 ?
Cs5 Se2 Cs2 78.11(3) . 3_656 ?
Cs5 Se2 Cs2 78.11(3) 3_656 . ?
Cs5 Se2 Cs2 124.44(5) . . ?
Cs5 Se2 Cs2 124.44(5) 3_656 12_655 ?
Cs5 Se2 Cs2 124.44(5) . 10_557 ?
Cs2 Se2 Cs2 153.54(8) . 3_656 ?
Cs2 Se2 Cs2 77.08(4) . 12_655 ?
Cs2 Se2 Cs2 153.54(8) 12_655 10_557 ?
Cs2 Se2 Cs2 96.83(4) . 10_557 ?
Cs2 Se2 Cs2 77.08(4) 3_656 10_557 ?
Cs2 Se2 Cs2 96.83(4) 3_656 12_655 ?
Hg3 Se5 Hg3 128.07(7) . 4_566 ?
Hg3 Se5 Cs6 124.392(18) . 4_566 ?
Hg3 Se5 Cs6 76.603(18) . . ?
Hg3 Se5 Cs6 76.603(18) 4_566 4_566 ?
Hg3 Se5 Cs6 124.393(18) 4_566 . ?
Hg3 Se5 Cs2 143.54(4) . 2_664 ?
Hg3 Se5 Cs2 82.39(3) 4_566 2_664 ?
Hg3 Se5 Cs2 143.54(4) 4_566 3_656 ?
Hg3 Se5 Cs2 82.39(3) . 3_656 ?
Hg3 Se5 Cs7 73.64(4) . 16 ?
Hg3 Se5 Cs7 66.41(4) 4_566 16 ?
Hg3 Se5 Cs7 73.64(4) 4_566 13_556 ?
Hg3 Se5 Cs7 66.42(4) . 13_556 ?
Cs6 Se5 Cs6 135.27(6) 4_566 . ?
Cs6 Se5 Cs7 76.15(2) 4_566 16 ?
Cs6 Se5 Cs7 146.30(4) . 16 ?
Cs6 Se5 Cs7 146.30(4) 4_566 13_556 ?
Cs6 Se5 Cs7 76.15(2) . 13_556 ?
Cs2 Se5 Cs6 68.61(3) 3_656 4_566 ?
Cs2 Se5 Cs6 77.34(3) 2_664 4_566 ?
Cs2 Se5 Cs6 68.61(3) 2_664 . ?
Cs2 Se5 Cs6 77.34(3) 3_656 . ?
Cs2 Se5 Cs2 79.76(5) 3_656 2_664 ?
Cs2 Se5 Cs7 113.49(2) 2_664 13_556 ?
Cs2 Se5 Cs7 142.801(19) 2_664 16 ?
Cs2 Se5 Cs7 142.801(19) 3_656 13_556 ?
Cs2 Se5 Cs7 113.49(2) 3_656 16 ?
Cs7 Se5 Cs7 77.71(5) 13_556 16 ?
Hg3 Se6 Cs6 80.18(4) . . ?
Hg3 Se6 Cs6 70.76(3) . 13_556 ?
Hg3 Se6 Cs5 139.64(5) . . ?
Hg3 Se6 Cs1 73.16(4) . 5_445 ?
Hg3 Se6 Cs2 82.49(4) . 3_656 ?
Hg3 Se6 Cs7 142.85(5) . . ?
Cs6 Se6 Cs6 89.09(4) . 13_556 ?
Cs6 Se6 Cs1 149.72(4) . 5_445 ?
Cs6 Se6 Cs2 77.57(3) . 3_656 ?
Cs5 Se6 Cs6 132.52(4) . 13_556 ?
Cs5 Se6 Cs6 124.70(4) . . ?
Cs5 Se6 Cs1 85.44(4) . 5_445 ?
Cs5 Se6 Cs2 74.36(3) . 3_656 ?
Cs1 Se6 Cs6 68.91(3) 5_445 13_556 ?
Cs1 Se6 Cs2 112.14(4) 5_445 3_656 ?
Cs2 Se6 Cs6 151.84(4) 3_656 13_556 ?
Cs7 Se6 Cs6 79.98(4) . . ?
Cs7 Se6 Cs6 77.83(3) . 13_556 ?
Cs7 Se6 Cs5 77.00(3) . . ?
Cs7 Se6 Cs1 113.48(4) . 5_445 ?
Cs7 Se6 Cs2 122.94(4) . 3_656 ?
Hg1 Se1 Cs3 74.80(5) . 2_665 ?
Hg1 Se1 Cs3 74.80(5) . 9_666 ?
Hg1 Se1 Cs6 113.04(3) . 2_665 ?
Hg1 Se1 Cs6 113.04(3) . 9_666 ?
Hg1 Se1 Cs1 154.94(8) . . ?
Hg1 Se1 Cs2 68.82(4) . 10_557 ?
Hg1 Se1 Cs2 68.82(4) . . ?
Cs3 Se1 Cs3 64.98(5) 2_665 9_666 ?
Cs3 Se1 Cs6 66.00(2) 2_665 2_665 ?
Cs3 Se1 Cs6 125.57(5) 9_666 2_665 ?
Cs3 Se1 Cs6 66.00(2) 9_666 9_666 ?
Cs3 Se1 Cs6 125.57(5) 2_665 9_666 ?
Cs3 Se1 Cs2 94.08(3) 9_666 10_557 ?
Cs3 Se1 Cs2 141.84(6) 2_665 10_557 ?
Cs3 Se1 Cs2 141.85(6) 9_666 . ?
Cs3 Se1 Cs2 94.08(3) 2_665 . ?
Cs6 Se1 Cs6 133.86(6) 2_665 9_666 ?
Cs1 Se1 Cs3 84.14(4) . 2_665 ?
Cs1 Se1 Cs3 84.14(4) . 9_666 ?
Cs1 Se1 Cs6 68.74(3) . 2_665 ?
Cs1 Se1 Cs6 68.74(3) . 9_666 ?
Cs1 Se1 Cs2 127.15(4) . 10_557 ?
Cs1 Se1 Cs2 127.15(4) . . ?
Cs2 Se1 Cs6 62.70(2) . 2_665 ?
Cs2 Se1 Cs6 140.01(5) . 9_666 ?
Cs2 Se1 Cs6 62.70(2) 10_557 9_666 ?
Cs2 Se1 Cs6 140.01(5) 10_557 2_665 ?
Cs2 Se1 Cs2 83.46(4) . 10_557 ?
Hg2 Se4 Cs4 97.90(6) . . ?
Hg2 Se4 Cs5 88.67(5) . 3_656 ?
Hg2 Se4 Cs5 88.67(5) . . ?
Hg2 Se4 Cs7 91.78(4) . . ?
Hg2 Se4 Cs7 91.78(4) . 12_655 ?
Cs5 Se4 Cs4 143.72(2) 3_656 . ?
Cs5 Se4 Cs4 143.72(2) . . ?
Cs5 Se4 Cs5 71.62(5) 3_656 . ?
Cs7 Se4 Cs4 68.98(3) . . ?
Cs7 Se4 Cs4 68.98(3) 12_655 . ?
Cs7 Se4 Cs5 146.81(5) . 3_656 ?
Cs7 Se4 Cs5 146.81(5) 12_655 . ?
Cs7 Se4 Cs5 75.21(3) 12_655 3_656 ?
Cs7 Se4 Cs5 75.21(3) . . ?
Cs7 Se4 Cs7 137.90(6) . 12_655 ?
Hg3 Se7 Cs3 139.16(5) . 13_556 ?
Hg3 Se7 Cs4 128.40(5) . 5_455 ?
Hg3 Se7 Cs6 72.53(4) . 13_556 ?
Hg3 Se7 Cs1 71.49(4) . 5_445 ?
Hg3 Se7 Cs7 79.35(4) . 16 ?
Hg3 Se7 Cs7 69.52(4) . 13_556 ?
Cs3 Se7 Cs4 85.03(3) 13_556 5_455 ?
Cs3 Se7 Cs6 69.45(3) 13_556 13_556 ?
Cs3 Se7 Cs1 81.50(4) 13_556 5_445 ?
Cs3 Se7 Cs7 114.26(5) 13_556 13_556 ?
Cs4 Se7 Cs6 121.25(4) 5_455 13_556 ?
Cs1 Se7 Cs4 158.40(5) 5_445 5_455 ?
Cs1 Se7 Cs6 69.18(3) 5_445 13_556 ?
Cs7 Se7 Cs3 140.69(5) 16 13_556 ?
Cs7 Se7 Cs4 68.33(3) 16 5_455 ?
Cs7 Se7 Cs4 67.23(3) 13_556 5_455 ?
Cs7 Se7 Cs6 149.27(5) 16 13_556 ?
Cs7 Se7 Cs6 76.54(3) 13_556 13_556 ?
Cs7 Se7 Cs1 113.37(5) 16 5_445 ?
Cs7 Se7 Cs1 133.99(4) 13_556 5_445 ?
Cs7 Se7 Cs7 82.29(4) 16 13_556 ?
Hg2 Se3 Cs3 84.45(6) . . ?
Hg2 Se3 Cs6 85.10(3) . . ?
Hg2 Se3 Cs6 85.10(3) . 12_655 ?
Hg2 Se3 Cs2 85.07(5) . 10_557 ?
Hg2 Se3 Cs2 146.31(2) . 2_664 ?
Hg2 Se3 Cs2 146.31(2) . 11_565 ?
Hg2 Se3 Cs2 85.07(5) . 3_656 ?
Cs3 Se3 Cs6 68.12(3) . 12_655 ?
Cs3 Se3 Cs6 68.12(3) . . ?
Cs3 Se3 Cs2 95.14(5) . 2_664 ?
Cs3 Se3 Cs2 142.05(3) . 3_656 ?
Cs3 Se3 Cs2 95.14(5) . 11_565 ?
Cs3 Se3 Cs2 142.05(3) . 10_557 ?
Cs6 Se3 Cs6 135.83(6) 12_655 . ?
Cs6 Se3 Cs2 63.93(2) . 2_664 ?
Cs6 Se3 Cs2 126.04(5) 12_655 2_664 ?
Cs6 Se3 Cs2 63.93(2) 12_655 11_565 ?
Cs6 Se3 Cs2 126.04(5) . 11_565 ?
Cs2 Se3 Cs6 74.71(2) 3_656 . ?
Cs2 Se3 Cs6 146.65(5) 10_557 . ?
Cs2 Se3 Cs6 146.65(5) 3_656 12_655 ?
Cs2 Se3 Cs6 74.71(2) 10_557 12_655 ?
Cs2 Se3 Cs2 113.15(5) 3_656 11_565 ?
Cs2 Se3 Cs2 74.65(3) 10_557 11_565 ?
Cs2 Se3 Cs2 72.75(5) 10_557 3_656 ?
Cs2 Se3 Cs2 113.15(5) 10_557 2_664 ?
Cs2 Se3 Cs2 74.65(3) 3_656 2_664 ?
Cs2 Se3 Cs2 67.37(4) 11_565 2_664 ?
Cs7 Se8 Cs7 103.89(6) . 10_557 ?
Se8 Se8 Cs7 119.26(4) 3_656 10_557 ?
Se8 Se8 Cs7 119.26(4) 3_656 . ?
N2 C2 C1 111(2) . . ?
C2 C1 N1 109(2) . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1514746'
_audit_update_record             
;
2016-11-02 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs4 H Hg O0.5 Se4'
_chemical_formula_sum            'Cs4 H Hg O0.50 Se4'
_chemical_formula_weight         1057.08
_chemical_melting_point          ?
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'
H H 0.0000 0.0000 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.7624(5)
_cell_length_b                   8.8940(3)
_cell_length_c                   15.6140(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.637(3)
_cell_angle_gamma                90
_cell_volume                     1468.90(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12889
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.555
_cell_measurement_theta_min      2.225
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    30.111
_exptl_absorpt_correction_T_max  0.4951
_exptl_absorpt_correction_T_min  0.3291
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-Area'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.780
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.075
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS-2T'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3018
_reflns_number_total             3917
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.000141(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      0.848
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0037P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0242
_refine_ls_wR_factor_ref         0.0255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.77103(2) 0.00840(2) 0.39483(2) 0.01344(4) Uani 1 1 d . . . . .
Cs1 Cs 0.59872(2) 0.15803(3) 0.61641(2) 0.01309(5) Uani 1 1 d . . . . .
Cs3 Cs 0.58638(2) 0.33098(3) 0.86209(2) 0.01537(6) Uani 1 1 d . . . . .
Cs2 Cs 0.32646(2) 0.50202(3) 0.58138(2) 0.01577(6) Uani 1 1 d . . . . .
Cs4 Cs 0.50578(2) 0.82859(3) 0.79026(2) 0.01513(6) Uani 1 1 d . . . . .
Se3 Se 0.58931(4) 0.75209(5) 0.58430(3) 0.01408(9) Uani 1 1 d . . . . .
Se4 Se 0.67812(4) 0.55305(5) 0.67866(3) 0.01511(9) Uani 1 1 d . . . . .
Se1 Se 0.68927(4) -0.16292(5) 0.27778(3) 0.01363(9) Uani 1 1 d . . . . .
Se2 Se 0.86262(4) 0.17888(5) 0.51024(3) 0.01429(9) Uani 1 1 d . . . . .
O1 O 0.5286(10) 1.0329(11) 0.9698(7) 0.059(3) Uani 0.5 1 d . . P . .


_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 Cs1 4.4214(4) . ?
Hg1 Cs1 4.2189(3) 3_656 ?
Hg1 Cs3 3.8028(3) 4_665 ?
Hg1 Cs3 4.1351(3) 2_646 ?
Hg1 Cs2 4.5103(4) 3_666 ?
Hg1 Cs4 4.4220(4) 4_665 ?
Hg1 Cs4 4.0189(3) 3_666 ?
Hg1 Se1 2.4171(5) . ?
Hg1 Se2 2.4211(5) . ?
Cs1 Hg1 4.2190(3) 3_656 ?
Cs1 Cs3 4.1578(4) . ?
Cs1 Cs3 4.4317(4) 2_646 ?
Cs1 Cs2 4.2017(4) . ?
Cs1 Cs4 4.2375(4) 1_545 ?
Cs1 Se3 3.4949(5) 3_666 ?
Cs1 Se3 3.6439(6) 1_545 ?
Cs1 Se4 3.7472(5) 2_646 ?
Cs1 Se4 3.7030(5) . ?
Cs1 Se1 3.7720(5) 3_656 ?
Cs1 Se2 3.5480(5) . ?
Cs3 Hg1 3.8028(3) 4_566 ?
Cs3 Hg1 4.1351(3) 2_656 ?
Cs3 Cs1 4.4317(4) 2_656 ?
Cs3 Cs4 4.6085(5) . ?
Cs3 Se3 3.5067(5) 2_646 ?
Cs3 Se4 3.6789(5) 2_646 ?
Cs3 Se4 3.7581(6) . ?
Cs3 Se1 3.6625(5) 3_656 ?
Cs3 Se2 3.6668(5) 2_656 ?
Cs3 Se2 3.6351(5) 4_566 ?
Cs3 O1 3.261(9) 1_545 ?
Cs2 Hg1 4.5103(4) 3_666 ?
Cs2 Cs1 4.4996(4) 3_666 ?
Cs2 Se3 3.5922(5) . ?
Cs2 Se3 3.6726(6) 3_666 ?
Cs2 Se4 4.0809(6) 3_666 ?
Cs2 Se4 3.8360(5) . ?
Cs2 Se1 3.9119(5) 4_566 ?
Cs2 Se1 3.7547(6) 3_656 ?
Cs2 Se2 3.6287(5) 3_666 ?
Cs2 O1 3.368(11) 4_575 ?
Cs2 O1 3.767(10) 2_546 ?
Cs4 Hg1 4.0189(3) 3_666 ?
Cs4 Hg1 4.4220(4) 4_566 ?
Cs4 Cs1 4.5004(4) 2_656 ?
Cs4 Cs1 4.2375(4) 1_565 ?
Cs4 Se3 3.5609(5) . ?
Cs4 Se4 3.6980(6) . ?
Cs4 Se4 3.8968(5) 2_656 ?
Cs4 Se1 3.6816(5) 3_666 ?
Cs4 Se1 3.6834(5) 4_566 ?
Cs4 Se2 3.4429(5) 2_656 ?
Cs4 O1 3.312(11) . ?
Se3 Cs1 3.4949(5) 3_666 ?
Se3 Cs1 3.6439(6) 1_565 ?
Se3 Cs3 3.5067(5) 2_656 ?
Se3 Cs2 3.6727(6) 3_666 ?
Se3 Se4 2.3870(6) . ?
Se4 Cs1 3.7472(5) 2_656 ?
Se4 Cs3 3.6789(5) 2_656 ?
Se4 Cs2 4.0810(6) 3_666 ?
Se4 Cs4 3.8968(5) 2_646 ?
Se1 Cs1 3.7720(5) 3_656 ?
Se1 Cs3 3.6625(5) 3_656 ?
Se1 Cs2 3.9119(5) 4_665 ?
Se1 Cs2 3.7547(5) 3_656 ?
Se1 Cs4 3.6816(5) 3_666 ?
Se1 Cs4 3.6834(5) 4_665 ?
Se2 Cs3 3.6668(5) 2_646 ?
Se2 Cs3 3.6351(5) 4_665 ?
Se2 Cs2 3.6287(5) 3_666 ?
Se2 Cs4 3.4429(5) 2_646 ?
O1 Cs3 3.261(9) 1_565 ?
O1 Cs2 3.368(11) 4_676 ?
O1 Cs2 3.767(10) 2_556 ?
O1 O1 1.350(19) 3_677 ?

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
Cs1 Hg1 Cs1 67.015(7) 3_656 . ?
Cs1 Hg1 Cs2 60.491(6) . 3_666 ?
Cs1 Hg1 Cs2 96.324(6) 3_656 3_666 ?
Cs1 Hg1 Cs4 147.530(7) . 4_665 ?
Cs1 Hg1 Cs4 110.220(7) 3_656 4_665 ?
Cs3 Hg1 Cs1 120.383(7) 4_665 . ?
Cs3 Hg1 Cs1 169.919(7) 4_665 3_656 ?
Cs3 Hg1 Cs1 95.260(6) 2_646 3_656 ?
Cs3 Hg1 Cs1 62.280(6) 2_646 . ?
Cs3 Hg1 Cs3 94.446(7) 4_665 2_646 ?
Cs3 Hg1 Cs2 110.206(7) 2_646 3_666 ?
Cs3 Hg1 Cs2 82.839(7) 4_665 3_666 ?
Cs3 Hg1 Cs4 67.672(7) 4_665 4_665 ?
Cs3 Hg1 Cs4 109.229(7) 4_665 3_666 ?
Cs3 Hg1 Cs4 86.545(7) 2_646 4_665 ?
Cs4 Hg1 Cs1 95.267(7) 3_666 . ?
Cs4 Hg1 Cs1 61.857(6) 3_666 3_656 ?
Cs4 Hg1 Cs3 153.888(7) 3_666 2_646 ?
Cs4 Hg1 Cs2 63.774(6) 3_666 3_666 ?
Cs4 Hg1 Cs2 147.371(7) 4_665 3_666 ?
Cs4 Hg1 Cs4 112.161(6) 3_666 4_665 ?
Se1 Hg1 Cs1 62.511(11) . 3_656 ?
Se1 Hg1 Cs1 129.393(12) . . ?
Se1 Hg1 Cs3 118.362(13) . 2_646 ?
Se1 Hg1 Cs3 110.156(13) . 4_665 ?
Se1 Hg1 Cs2 127.813(12) . 3_666 ?
Se1 Hg1 Cs4 56.402(11) . 4_665 ?
Se1 Hg1 Cs4 64.253(12) . 3_666 ?
Se1 Hg1 Se2 177.312(16) . . ?
Se2 Hg1 Cs1 53.207(11) . . ?
Se2 Hg1 Cs1 120.131(12) . 3_656 ?
Se2 Hg1 Cs3 67.290(12) . 4_665 ?
Se2 Hg1 Cs3 61.625(12) . 2_646 ?
Se2 Hg1 Cs2 53.348(11) . 3_666 ?
Se2 Hg1 Cs4 121.159(12) . 4_665 ?
Se2 Hg1 Cs4 117.077(13) . 3_666 ?
Hg1 Cs1 Hg1 112.985(7) 3_656 . ?
Hg1 Cs1 Cs3 55.690(6) . 2_646 ?
Hg1 Cs1 Cs3 118.368(8) 3_656 2_646 ?
Hg1 Cs1 Cs4 56.750(6) 3_656 1_545 ?
Cs3 Cs1 Hg1 157.329(7) . . ?
Cs3 Cs1 Hg1 88.722(7) . 3_656 ?
Cs3 Cs1 Cs3 109.097(6) . 2_646 ?
Cs3 Cs1 Cs2 73.169(7) . . ?
Cs3 Cs1 Cs4 67.250(8) . 1_545 ?
Cs2 Cs1 Hg1 67.684(6) . 3_656 ?
Cs2 Cs1 Hg1 120.031(8) . . ?
Cs2 Cs1 Cs3 173.214(9) . 2_646 ?
Cs2 Cs1 Cs4 110.212(8) . 1_545 ?
Cs4 Cs1 Hg1 118.414(8) 1_545 . ?
Cs4 Cs1 Cs3 76.425(7) 1_545 2_646 ?
Se3 Cs1 Hg1 67.929(10) 3_666 . ?
Se3 Cs1 Hg1 66.367(9) 1_545 . ?
Se3 Cs1 Hg1 69.963(9) 3_666 3_656 ?
Se3 Cs1 Hg1 69.183(9) 1_545 3_656 ?
Se3 Cs1 Cs3 119.256(10) 1_545 . ?
Se3 Cs1 Cs3 50.322(8) 1_545 2_646 ?
Se3 Cs1 Cs3 121.747(11) 3_666 2_646 ?
Se3 Cs1 Cs3 129.116(11) 3_666 . ?
Se3 Cs1 Cs2 56.100(9) 3_666 . ?
Se3 Cs1 Cs2 134.633(10) 1_545 . ?
Se3 Cs1 Cs4 124.509(11) 3_666 1_545 ?
Se3 Cs1 Cs4 53.072(9) 1_545 1_545 ?
Se3 Cs1 Se3 96.112(11) 3_666 1_545 ?
Se3 Cs1 Se4 167.264(11) 1_545 . ?
Se3 Cs1 Se4 94.917(12) 3_666 . ?
Se3 Cs1 Se4 175.183(13) 3_666 2_646 ?
Se3 Cs1 Se4 82.402(10) 1_545 2_646 ?
Se3 Cs1 Se1 93.870(12) 1_545 3_656 ?
Se3 Cs1 Se1 90.202(11) 3_666 3_656 ?
Se3 Cs1 Se2 87.133(12) 3_666 . ?
Se4 Cs1 Hg1 112.405(10) . . ?
Se4 Cs1 Hg1 113.521(10) 2_646 3_656 ?
Se4 Cs1 Hg1 107.330(10) 2_646 . ?
Se4 Cs1 Hg1 120.930(10) . 3_656 ?
Se4 Cs1 Cs3 117.818(10) . 2_646 ?
Se4 Cs1 Cs3 53.924(9) 2_646 2_646 ?
Se4 Cs1 Cs3 55.175(9) 2_646 . ?
Se4 Cs1 Cs3 56.766(9) . . ?
Se4 Cs1 Cs2 57.649(8) . . ?
Se4 Cs1 Cs2 127.898(11) 2_646 . ?
Se4 Cs1 Cs4 123.934(11) . 1_545 ?
Se4 Cs1 Cs4 58.034(9) 2_646 1_545 ?
Se4 Cs1 Se4 86.089(8) . 2_646 ?
Se4 Cs1 Se1 92.440(12) . 3_656 ?
Se4 Cs1 Se1 94.465(11) 2_646 3_656 ?
Se1 Cs1 Hg1 147.505(9) 3_656 . ?
Se1 Cs1 Hg1 34.643(7) 3_656 3_656 ?
Se1 Cs1 Cs3 54.753(8) 3_656 . ?
Se1 Cs1 Cs3 130.778(11) 3_656 2_646 ?
Se1 Cs1 Cs2 55.871(9) 3_656 . ?
Se1 Cs1 Cs4 54.354(9) 3_656 1_545 ?
Se2 Cs1 Hg1 146.014(10) . 3_656 ?
Se2 Cs1 Hg1 33.125(8) . . ?
Se2 Cs1 Cs3 53.325(9) . 2_646 ?
Se2 Cs1 Cs3 125.198(10) . . ?
Se2 Cs1 Cs2 120.020(11) . . ?
Se2 Cs1 Cs4 129.750(11) . 1_545 ?
Se2 Cs1 Se3 89.530(12) . 1_545 ?
Se2 Cs1 Se4 84.675(12) . . ?
Se2 Cs1 Se4 88.271(11) . 2_646 ?
Se2 Cs1 Se1 175.888(13) . 3_656 ?
Hg1 Cs3 Hg1 85.553(7) 4_566 2_656 ?
Hg1 Cs3 Cs1 156.687(8) 2_656 . ?
Hg1 Cs3 Cs1 62.030(6) 2_656 2_656 ?
Hg1 Cs3 Cs1 115.612(9) 4_566 2_656 ?
Hg1 Cs3 Cs1 116.376(7) 4_566 . ?
Hg1 Cs3 Cs4 62.572(6) 4_566 . ?
Hg1 Cs3 Cs4 83.004(7) 2_656 . ?
Cs1 Cs3 Cs1 99.120(7) . 2_656 ?
Cs1 Cs3 Cs4 59.674(6) 2_656 . ?
Cs1 Cs3 Cs4 99.635(8) . . ?
Se3 Cs3 Hg1 156.460(11) 2_646 4_566 ?
Se3 Cs3 Hg1 70.907(9) 2_646 2_656 ?
Se3 Cs3 Cs1 53.107(9) 2_646 2_656 ?
Se3 Cs3 Cs1 86.923(10) 2_646 . ?
Se3 Cs3 Cs4 112.619(11) 2_646 . ?
Se3 Cs3 Se4 84.096(12) 2_646 . ?
Se3 Cs3 Se4 38.712(10) 2_646 2_646 ?
Se3 Cs3 Se1 136.194(13) 2_646 3_656 ?
Se3 Cs3 Se2 89.804(11) 2_646 2_656 ?
Se3 Cs3 Se2 126.187(12) 2_646 4_566 ?
Se4 Cs3 Hg1 159.408(11) 2_646 4_566 ?
Se4 Cs3 Hg1 105.330(9) 2_646 2_656 ?
Se4 Cs3 Hg1 105.755(10) . 4_566 ?
Se4 Cs3 Hg1 113.189(10) . 2_656 ?
Se4 Cs3 Cs1 56.736(9) 2_646 . ?
Se4 Cs3 Cs1 53.697(8) . 2_656 ?
Se4 Cs3 Cs1 84.978(10) 2_646 2_656 ?
Se4 Cs3 Cs1 55.505(9) . . ?
Se4 Cs3 Cs4 51.239(9) . . ?
Se4 Cs3 Cs4 135.065(11) 2_646 . ?
Se4 Cs3 Se4 86.275(8) 2_646 . ?
Se1 Cs3 Hg1 65.712(9) 3_656 4_566 ?
Se1 Cs3 Hg1 145.647(10) 3_656 2_656 ?
Se1 Cs3 Cs1 146.825(11) 3_656 2_656 ?
Se1 Cs3 Cs1 57.256(9) 3_656 . ?
Se1 Cs3 Cs4 98.710(10) 3_656 . ?
Se1 Cs3 Se4 93.316(11) 3_656 . ?
Se1 Cs3 Se4 97.511(12) 3_656 2_646 ?
Se1 Cs3 Se2 133.794(12) 3_656 2_656 ?
Se2 Cs3 Hg1 35.518(7) 2_656 2_656 ?
Se2 Cs3 Hg1 66.570(8) 4_566 2_656 ?
Se2 Cs3 Hg1 37.908(8) 4_566 4_566 ?
Se2 Cs3 Hg1 69.981(9) 2_656 4_566 ?
Se2 Cs3 Cs1 141.879(11) 2_656 . ?
Se2 Cs3 Cs1 123.700(10) 4_566 2_656 ?
Se2 Cs3 Cs1 135.715(10) 4_566 . ?
Se2 Cs3 Cs1 50.900(9) 2_656 2_656 ?
Se2 Cs3 Cs4 47.506(8) 2_656 . ?
Se2 Cs3 Cs4 93.495(10) 4_566 . ?
Se2 Cs3 Se4 130.718(14) 4_566 2_646 ?
Se2 Cs3 Se4 142.724(13) 4_566 . ?
Se2 Cs3 Se4 86.377(12) 2_656 . ?
Se2 Cs3 Se4 128.481(11) 2_656 2_646 ?
Se2 Cs3 Se1 79.091(11) 4_566 3_656 ?
Se2 Cs3 Se2 74.020(12) 4_566 2_656 ?
O1 Cs3 Hg1 88.64(17) 1_545 4_566 ?
O1 Cs3 Hg1 84.86(19) 1_545 2_656 ?
O1 Cs3 Cs1 135.28(19) 1_545 2_656 ?
O1 Cs3 Cs1 102.52(19) 1_545 . ?
O1 Cs3 Cs4 149.45(17) 1_545 . ?
O1 Cs3 Se3 89.44(18) 1_545 2_646 ?
O1 Cs3 Se4 157.29(18) 1_545 . ?
O1 Cs3 Se4 75.28(17) 1_545 2_646 ?
O1 Cs3 Se1 76.43(19) 1_545 3_656 ?
O1 Cs3 Se2 115.42(19) 1_545 2_656 ?
O1 Cs3 Se2 55.97(17) 1_545 4_566 ?
Cs1 Cs2 Hg1 58.777(6) 3_666 3_666 ?
Cs1 Cs2 Hg1 149.261(7) . 3_666 ?
Cs1 Cs2 Cs1 111.701(7) . 3_666 ?
Se3 Cs2 Hg1 138.034(10) 3_666 3_666 ?
Se3 Cs2 Hg1 66.162(9) . 3_666 ?
Se3 Cs2 Cs1 85.443(10) . . ?
Se3 Cs2 Cs1 80.289(10) 3_666 3_666 ?
Se3 Cs2 Cs1 49.636(8) . 3_666 ?
Se3 Cs2 Cs1 52.171(8) 3_666 . ?
Se3 Cs2 Se3 95.379(12) . 3_666 ?
Se3 Cs2 Se4 89.881(11) 3_666 . ?
Se3 Cs2 Se4 87.237(11) . 3_666 ?
Se3 Cs2 Se4 35.366(9) 3_666 3_666 ?
Se3 Cs2 Se4 37.307(10) . . ?
Se3 Cs2 Se1 87.817(12) 3_666 3_656 ?
Se3 Cs2 Se1 162.795(13) 3_666 4_566 ?
Se3 Cs2 Se1 100.012(12) . 4_566 ?
Se3 Cs2 Se1 127.620(11) . 3_656 ?
Se3 Cs2 Se2 84.477(12) . 3_666 ?
Se3 Cs2 O1 105.54(14) 3_666 2_546 ?
Se3 Cs2 O1 136.32(15) . 2_546 ?
Se4 Cs2 Hg1 94.628(9) . 3_666 ?
Se4 Cs2 Hg1 103.741(9) 3_666 3_666 ?
Se4 Cs2 Cs1 50.846(8) 3_666 3_666 ?
Se4 Cs2 Cs1 84.477(9) . 3_666 ?
Se4 Cs2 Cs1 54.636(9) . . ?
Se4 Cs2 Cs1 85.536(9) 3_666 . ?
Se4 Cs2 Se4 103.767(10) . 3_666 ?
Se4 Cs2 Se1 97.693(11) . 4_566 ?
Se1 Cs2 Hg1 133.703(10) 3_656 3_666 ?
Se1 Cs2 Hg1 56.981(8) 4_566 3_666 ?
Se1 Cs2 Cs1 167.125(11) 3_656 3_666 ?
Se1 Cs2 Cs1 115.690(11) 4_566 3_666 ?
Se1 Cs2 Cs1 56.262(9) 3_656 . ?
Se1 Cs2 Cs1 121.290(10) 4_566 . ?
Se1 Cs2 Se4 90.629(10) 3_656 . ?
Se1 Cs2 Se4 119.519(12) 3_656 3_666 ?
Se1 Cs2 Se4 152.481(10) 4_566 3_666 ?
Se1 Cs2 Se1 76.726(7) 3_656 4_566 ?
Se1 Cs2 O1 91.68(16) 3_656 2_546 ?
Se2 Cs2 Hg1 32.364(7) 3_666 3_666 ?
Se2 Cs2 Cs1 161.387(11) 3_666 . ?
Se2 Cs2 Cs1 50.376(9) 3_666 3_666 ?
Se2 Cs2 Se3 113.391(12) 3_666 3_666 ?
Se2 Cs2 Se4 78.390(10) 3_666 3_666 ?
Se2 Cs2 Se4 120.269(13) 3_666 . ?
Se2 Cs2 Se1 140.942(12) 3_666 3_656 ?
Se2 Cs2 Se1 75.972(11) 3_666 4_566 ?
Se2 Cs2 O1 52.14(15) 3_666 2_546 ?
O1 Cs2 Hg1 85.29(16) 4_575 3_666 ?
O1 Cs2 Hg1 72.83(14) 2_546 3_666 ?
O1 Cs2 Cs1 125.06(16) 4_575 . ?
O1 Cs2 Cs1 96.22(16) 2_546 3_666 ?
O1 Cs2 Cs1 88.90(18) 4_575 3_666 ?
O1 Cs2 Cs1 137.43(15) 2_546 . ?
O1 Cs2 Se3 85.07(16) 4_575 3_666 ?
O1 Cs2 Se3 137.37(18) 4_575 . ?
O1 Cs2 Se4 172.28(17) 4_575 . ?
O1 Cs2 Se4 68.83(16) 4_575 3_666 ?
O1 Cs2 Se4 164.48(14) 2_546 . ?
O1 Cs2 Se4 88.40(15) 2_546 3_666 ?
O1 Cs2 Se1 67.97(15) 2_546 4_566 ?
O1 Cs2 Se1 88.75(16) 4_575 4_566 ?
O1 Cs2 Se1 95.01(18) 4_575 3_656 ?
O1 Cs2 Se2 57.13(17) 4_575 3_666 ?
O1 Cs2 O1 20.9(3) 4_575 2_546 ?
Hg1 Cs4 Hg1 96.421(6) 3_666 4_566 ?
Hg1 Cs4 Cs1 152.343(8) 3_666 2_656 ?
Hg1 Cs4 Cs1 102.866(8) 4_566 2_656 ?
Hg1 Cs4 Cs1 61.392(6) 3_666 1_565 ?
Hg1 Cs4 Cs2 68.551(6) 4_566 . ?
Hg1 Cs4 Cs2 63.404(6) 3_666 . ?
Cs1 Cs4 Hg1 157.469(7) 1_565 4_566 ?
Cs1 Cs4 Cs1 96.864(6) 1_565 2_656 ?
Cs1 Cs4 Cs2 95.843(8) 1_565 . ?
Cs1 Cs4 Cs2 105.611(8) 2_656 . ?
Se3 Cs4 Hg1 72.345(8) . 3_666 ?
Se3 Cs4 Hg1 117.428(11) . 4_566 ?
Se3 Cs4 Cs1 81.179(9) . 2_656 ?
Se3 Cs4 Cs1 54.887(9) . 1_565 ?
Se3 Cs4 Cs2 51.068(9) . . ?
Se3 Cs4 Se4 38.338(10) . . ?
Se3 Cs4 Se4 81.386(11) . 2_656 ?
Se3 Cs4 Se1 105.127(11) . 4_566 ?
Se3 Cs4 Se1 96.849(11) . 3_666 ?
Se4 Cs4 Hg1 95.467(11) . 4_566 ?
Se4 Cs4 Hg1 114.770(10) 2_656 3_666 ?
Se4 Cs4 Hg1 105.660(10) . 3_666 ?
Se4 Cs4 Hg1 147.822(9) 2_656 4_566 ?
Se4 Cs4 Cs1 54.667(8) 2_656 1_565 ?
Se4 Cs4 Cs1 51.724(8) 2_656 2_656 ?
Se4 Cs4 Cs1 87.601(10) . 1_565 ?
Se4 Cs4 Cs1 53.310(8) . 2_656 ?
Se4 Cs4 Cs2 54.499(8) . . ?
Se4 Cs4 Cs2 131.684(10) 2_656 . ?
Se4 Cs4 Se4 84.025(7) . 2_656 ?
Se1 Cs4 Hg1 63.302(8) 4_566 3_666 ?
Se1 Cs4 Hg1 36.253(7) 3_666 3_666 ?
Se1 Cs4 Hg1 108.650(10) 3_666 4_566 ?
Se1 Cs4 Hg1 33.133(7) 4_566 4_566 ?
Se1 Cs4 Cs1 124.614(9) 4_566 1_565 ?
Se1 Cs4 Cs1 56.365(9) 3_666 1_565 ?
Se1 Cs4 Cs1 133.827(11) 4_566 2_656 ?
Se1 Cs4 Cs1 145.138(10) 3_666 2_656 ?
Se1 Cs4 Cs2 55.796(9) 4_566 . ?
Se1 Cs4 Cs2 99.545(9) 3_666 . ?
Se1 Cs4 Se4 171.535(13) 4_566 2_656 ?
Se1 Cs4 Se4 93.459(12) 3_666 2_656 ?
Se1 Cs4 Se4 104.440(12) 4_566 . ?
Se1 Cs4 Se4 135.082(12) 3_666 . ?
Se1 Cs4 Se1 80.523(7) 3_666 4_566 ?
Se2 Cs4 Hg1 64.626(9) 2_656 4_566 ?
Se2 Cs4 Hg1 156.449(11) 2_656 3_666 ?
Se2 Cs4 Cs1 137.789(11) 2_656 1_565 ?
Se2 Cs4 Cs1 50.959(9) 2_656 2_656 ?
Se2 Cs4 Cs2 116.962(12) 2_656 . ?
Se2 Cs4 Se3 127.802(13) 2_656 . ?
Se2 Cs4 Se4 83.198(11) 2_656 2_656 ?
Se2 Cs4 Se4 90.670(12) 2_656 . ?
Se2 Cs4 Se1 96.612(12) 2_656 4_566 ?
Se2 Cs4 Se1 133.701(13) 2_656 3_666 ?
O1 Cs4 Hg1 109.89(17) . 3_666 ?
O1 Cs4 Hg1 91.00(17) . 4_566 ?
O1 Cs4 Cs1 99.99(16) . 1_565 ?
O1 Cs4 Cs1 89.59(18) . 2_656 ?
O1 Cs4 Cs2 156.57(18) . . ?
O1 Cs4 Se3 151.36(17) . . ?
O1 Cs4 Se4 71.75(17) . 2_656 ?
O1 Cs4 Se4 142.86(17) . . ?
O1 Cs4 Se1 100.82(18) . 4_566 ?
O1 Cs4 Se1 75.55(16) . 3_666 ?
O1 Cs4 Se2 59.49(16) . 2_656 ?
Cs1 Se3 Cs1 83.887(11) 3_666 1_565 ?
Cs1 Se3 Cs3 123.662(15) 3_666 2_656 ?
Cs1 Se3 Cs2 134.623(14) 1_565 3_666 ?
Cs1 Se3 Cs2 71.727(10) 3_666 3_666 ?
Cs1 Se3 Cs2 78.812(10) 3_666 . ?
Cs1 Se3 Cs4 124.417(14) 3_666 . ?
Cs3 Se3 Cs1 76.572(11) 2_656 1_565 ?
Cs3 Se3 Cs2 85.815(12) 2_656 3_666 ?
Cs3 Se3 Cs2 150.896(15) 2_656 . ?
Cs3 Se3 Cs4 98.761(12) 2_656 . ?
Cs2 Se3 Cs1 128.098(14) . 1_565 ?
Cs2 Se3 Cs2 84.621(12) . 3_666 ?
Cs4 Se3 Cs1 72.041(11) . 1_565 ?
Cs4 Se3 Cs2 78.478(11) . . ?
Cs4 Se3 Cs2 152.875(16) . 3_666 ?
Se4 Se3 Cs1 130.698(18) . 1_565 ?
Se4 Se3 Cs1 145.36(2) . 3_666 ?
Se4 Se3 Cs3 74.548(15) . 2_656 ?
Se4 Se3 Cs2 76.900(16) . . ?
Se4 Se3 Cs2 81.699(17) . 3_666 ?
Se4 Se3 Cs4 73.941(17) . . ?
Cs1 Se4 Cs1 122.752(13) . 2_656 ?
Cs1 Se4 Cs3 67.730(10) . . ?
Cs1 Se4 Cs3 72.381(10) 2_656 . ?
Cs1 Se4 Cs2 70.437(10) . 3_666 ?
Cs1 Se4 Cs2 140.138(14) 2_656 3_666 ?
Cs1 Se4 Cs2 67.715(9) . . ?
Cs1 Se4 Cs2 142.904(15) 2_656 . ?
Cs1 Se4 Cs4 72.571(10) . 2_646 ?
Cs1 Se4 Cs4 67.298(9) 2_656 2_646 ?
Cs3 Se4 Cs1 68.089(9) 2_656 2_656 ?
Cs3 Se4 Cs1 136.475(15) 2_656 . ?
Cs3 Se4 Cs3 140.467(12) 2_656 . ?
Cs3 Se4 Cs2 132.212(13) 2_656 . ?
Cs3 Se4 Cs2 81.998(11) . . ?
Cs3 Se4 Cs2 137.609(14) . 3_666 ?
Cs3 Se4 Cs2 77.920(11) 2_656 3_666 ?
Cs3 Se4 Cs4 75.657(11) 2_656 2_646 ?
Cs3 Se4 Cs4 93.310(12) 2_656 . ?
Cs3 Se4 Cs4 88.966(11) . 2_646 ?
Cs2 Se4 Cs2 76.233(10) . 3_666 ?
Cs2 Se4 Cs4 139.778(14) . 2_646 ?
Cs4 Se4 Cs1 129.860(14) . . ?
Cs4 Se4 Cs1 74.378(10) . 2_656 ?
Cs4 Se4 Cs3 76.349(12) . . ?
Cs4 Se4 Cs2 129.300(12) . 3_666 ?
Cs4 Se4 Cs2 73.798(10) . . ?
Cs4 Se4 Cs2 84.970(11) 2_646 3_666 ?
Cs4 Se4 Cs4 141.545(12) . 2_646 ?
Se3 Se4 Cs1 119.664(18) . . ?
Se3 Se4 Cs1 117.567(19) . 2_656 ?
Se3 Se4 Cs3 66.741(15) . 2_656 ?
Se3 Se4 Cs3 136.77(2) . . ?
Se3 Se4 Cs2 65.793(15) . . ?
Se3 Se4 Cs2 62.936(15) . 3_666 ?
Se3 Se4 Cs4 134.24(2) . 2_646 ?
Se3 Se4 Cs4 67.721(16) . . ?
Hg1 Se1 Cs1 82.845(13) . 3_656 ?
Hg1 Se1 Cs3 148.204(17) . 3_656 ?
Hg1 Se1 Cs2 102.986(15) . 4_665 ?
Hg1 Se1 Cs2 96.490(14) . 3_656 ?
Hg1 Se1 Cs4 79.494(14) . 3_666 ?
Hg1 Se1 Cs4 90.465(12) . 4_665 ?
Cs1 Se1 Cs2 143.001(13) 3_656 4_665 ?
Cs3 Se1 Cs1 67.992(9) 3_656 3_656 ?
Cs3 Se1 Cs2 93.624(10) 3_656 4_665 ?
Cs3 Se1 Cs2 84.393(11) 3_656 3_656 ?
Cs3 Se1 Cs4 78.555(10) 3_656 3_666 ?
Cs3 Se1 Cs4 120.511(14) 3_656 4_665 ?
Cs2 Se1 Cs1 67.867(10) 3_656 3_656 ?
Cs2 Se1 Cs2 144.814(14) 3_656 4_665 ?
Cs4 Se1 Cs1 69.281(10) 3_666 3_656 ?
Cs4 Se1 Cs1 143.910(14) 4_665 3_656 ?
Cs4 Se1 Cs2 75.873(10) 3_666 4_665 ?
Cs4 Se1 Cs2 73.060(10) 4_665 4_665 ?
Cs4 Se1 Cs2 137.125(13) 3_666 3_656 ?
Cs4 Se1 Cs2 77.815(11) 4_665 3_656 ?
Cs4 Se1 Cs4 144.178(14) 3_666 4_665 ?
Hg1 Se2 Cs1 93.668(14) . . ?
Hg1 Se2 Cs3 82.857(14) . 2_646 ?
Hg1 Se2 Cs3 74.802(12) . 4_665 ?
Hg1 Se2 Cs2 94.288(13) . 3_666 ?
Hg1 Se2 Cs4 163.445(19) . 2_646 ?
Cs1 Se2 Cs3 75.775(11) . 2_646 ?
Cs1 Se2 Cs3 167.843(13) . 4_665 ?
Cs1 Se2 Cs2 77.646(10) . 3_666 ?
Cs3 Se2 Cs3 105.981(13) 4_665 2_646 ?
Cs2 Se2 Cs3 153.010(14) 3_666 2_646 ?
Cs2 Se2 Cs3 99.044(12) 3_666 4_665 ?
Cs4 Se2 Cs1 80.128(11) 2_646 . ?
Cs4 Se2 Cs3 80.746(11) 2_646 2_646 ?
Cs4 Se2 Cs3 112.014(13) 2_646 4_665 ?
Cs4 Se2 Cs2 99.284(14) 2_646 3_666 ?
Cs3 O1 Cs2 103.4(3) 1_565 2_556 ?
Cs3 O1 Cs2 95.0(3) 1_565 4_676 ?
Cs3 O1 Cs4 90.0(2) 1_565 . ?
Cs2 O1 Cs2 159.1(3) 4_676 2_556 ?
Cs4 O1 Cs2 82.3(2) . 2_556 ?
Cs4 O1 Cs2 107.6(3) . 4_676 ?
O1 O1 Cs3 150.1(10) 3_677 1_565 ?
O1 O1 Cs2 62.7(8) 3_677 2_556 ?
O1 O1 Cs2 96.5(9) 3_677 4_676 ?
O1 O1 Cs4 112.4(10) 3_677 . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
