#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:14:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178741 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085240.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4085240
loop_
_publ_author_name
'Himmelspach, Alexander'
'Warneke, Jonas'
'Schäfer, Marius'
'Hailmann, Michael'
'Finze, Maik'
_publ_section_title
;
 Salts of the Dianions [Hg(12-X-closo-1-CB11H10)2]2--(X = I, C≡CH,
 C≡CFc, C≡CSiiPr3): Synthesis and Spectroscopic and Structural
 Characterization
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              462
_journal_paper_doi               10.1021/om5009956
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         '3(C2 H20 B22 Hg I2), 1.98(Cs2), 2(Cs)'
_chemical_formula_sum            'C6 H60 B66 Cs5.96 Hg3 I6'
_chemical_formula_weight         3001.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   25.360(4)
_cell_length_b                   25.360(4)
_cell_length_c                   11.528(2)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.34
_cell_volume                     6420.7(18)
_computing_cell_refinement       'CELL (Stoe & Cie, 1996)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1996)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1996)'
_computing_molecular_graphics    'Diamond3.1 (Crystal Impact GbR, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       φ-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.254
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.20 (Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2623.6
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.049(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                3008
_reflns_number_total             3977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009956_si_001.cif
_cod_data_source_block           Cs2[Hg(12-I-closo-1-CB11H10)2]_Me2COn
_cod_depositor_comments
'Adding full bibliography for 4085239--4085242.cif.'
_cod_original_cell_volume        6421.1(18)
_cod_database_code               4085240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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
B3 B 0.5149(6) 0.9589(5) 0.3300(10) 0.041(3) Uani 1 1 d .
H3 H 0.5528 0.9942 0.3811 0.049 Uiso 1 1 calc R
B1 B 0.3911(13) 0.9064(11) 0.2500 0.073(7) Uani 1 2 d S
H1 H 0.3485 0.9079 0.2500 0.088 Uiso 1 2 calc SR
B2 B 0.4405(6) 0.9279(6) 0.3739(13) 0.047(3) Uani 1 1 d .
H2 H 0.4302 0.9439 0.4548 0.057 Uiso 1 1 calc R
B5 B 0.4729(7) 0.8825(6) 0.3784(12) 0.051(3) Uani 1 1 d .
H5 H 0.4834 0.8675 0.4604 0.061 Uiso 1 1 calc R
B4 B 0.3969(6) 0.8518(6) 0.3248(14) 0.054(4) Uani 1 1 d .
H4 H 0.3580 0.8166 0.3739 0.065 Uiso 1 1 calc R
Cs2 Cs 0.3333 0.6667 0.51387(11) 0.0539(3) Uani 1 3 d S
B6 B 0.5219(8) 0.9008(7) 0.2500 0.038(4) Uani 1 2 d S
H6 H 0.5635 0.8974 0.2500 0.046 Uiso 1 2 calc SR
B9 B 0.4594(7) 1.1632(5) 0.3720(16) 0.059(4) Uani 1 1 d .
H9 H 0.4457 1.1370 0.4534 0.071 Uiso 1 1 calc R
Cs3 Cs 0.59912(17) 0.7874(2) 0.3535(3) 0.1137(14) Uani 0.33 1 d P
Hg1 Hg 0.47763(3) 1.05825(3) 0.2500 0.0553(2) Uani 1 2 d S
I4 I 0.43973(5) 0.74531(5) 0.2500 0.0500(3) Uani 1 2 d S
Cs1 Cs 0.63138(14) 0.93726(18) 0.4908(3) 0.0897(10) Uani 0.33 1 d P
C2 C 0.4819(7) 1.1408(8) 0.2500 0.050(4) Uani 1 2 d S
B7 B 0.4465(9) 0.8372(7) 0.2500 0.043(4) Uani 1 2 d S
C1 C 0.4649(8) 0.9715(8) 0.2500 0.057(5) Uani 1 2 d S
B8 B 0.4139(9) 1.1381(8) 0.2500 0.053(5) Uani 1 2 d S
H8 H 0.3708 1.0944 0.2500 0.064 Uiso 1 2 calc SR
B14 B 0.4810(9) 1.2683(9) 0.2500 0.047(5) Uani 1 2 d S
I1 I 0.47508(5) 1.35339(5) 0.2500 0.0582(3) Uani 1 2 d S
B10 B 0.5376(6) 1.2017(5) 0.3226(12) 0.045(3) Uani 1 1 d .
H10 H 0.5743 1.2001 0.3703 0.054 Uiso 1 1 calc R
B11 B 0.4219(7) 1.2032(6) 0.3280(14) 0.056(4) Uani 1 1 d .
H11 H 0.3847 1.2032 0.3771 0.067 Uiso 1 1 calc R
B12 B 0.5016(6) 1.2449(6) 0.3745(12) 0.045(3) Uani 1 1 d .
H12 H 0.5148 1.2716 0.4552 0.055 Uiso 1 1 calc R
B13 B 0.5499(9) 1.2680(8) 0.2500 0.044(4) Uani 1 2 d S
H13 H 0.5946 1.3100 0.2500 0.053 Uiso 1 2 calc SR
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'
B B 0.0013 0.0007 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B2 B3 C1 60.0(8) . .
B2 B3 B5 58.9(7) . .
C1 B3 B5 106.0(10) . .
B2 B3 B6 107.9(9) . .
C1 B3 B6 104.9(9) . .
B5 B3 B6 61.5(7) . .
B2 B3 B3 107.1(6) . 4
C1 B3 B3 57.6(5) . 4
B5 B3 B3 108.3(6) . 4
B6 B3 B3 59.6(5) . 4
B2 B3 Cs1 123.5(7) . .
C1 B3 Cs1 176.4(7) . .
B5 B3 Cs1 76.8(7) . .
B6 B3 Cs1 74.3(6) . .
B3 B3 Cs1 119.6(2) 4 .
B2 B3 H3 121.9 . .
C1 B3 H3 124.1 . .
B5 B3 H3 121.6 . .
B6 B3 H3 122.0 . .
B3 B3 H3 122.3 4 .
Cs1 B3 H3 54.8 . .
B4 B1 B4 61.0(13) 4 .
B4 B1 C1 106.1(15) 4 .
B4 B1 C1 106.1(15) . .
B4 B1 B2 108.6(15) 4 .
B4 B1 B2 60.8(8) . .
C1 B1 B2 57.7(9) . .
B4 B1 B2 60.8(8) 4 4
B4 B1 B2 108.6(15) . 4
C1 B1 B2 57.7(9) . 4
B2 B1 B2 105.5(17) . 4
B4 B1 H1 121.0 4 .
B4 B1 H1 121.0 . .
C1 B1 H1 124.5 . .
B2 B1 H1 122.5 . .
B2 B1 H1 122.5 4 .
B3 B2 C1 60.1(8) . .
B3 B2 B5 62.0(7) . .
C1 B2 B5 108.4(11) . .
B3 B2 B4 110.4(9) . .
C1 B2 B4 105.3(10) . .
B5 B2 B4 61.7(8) . .
B3 B2 B1 110.1(11) . .
C1 B2 B1 60.5(10) . .
B5 B2 B1 108.4(12) . .
B4 B2 B1 57.0(10) . .
B3 B2 H2 119.3 . .
C1 B2 H2 122.9 . .
B5 B2 H2 120.3 . .
B4 B2 H2 122.7 . .
B1 B2 H2 121.9 . .
B2 B5 B3 59.0(7) . .
B2 B5 B7 104.8(11) . .
B3 B5 B7 105.7(9) . .
B2 B5 B4 60.6(8) . .
B3 B5 B4 107.2(10) . .
B7 B5 B4 57.2(9) . .
B2 B5 B6 107.4(10) . .
B3 B5 B6 60.7(8) . .
B7 B5 B6 58.9(8) . .
B4 B5 B6 106.1(10) . .
B2 B5 Cs1 123.0(7) . .
B3 B5 Cs1 76.0(7) . .
B7 B5 Cs1 120.6(9) . .
B4 B5 Cs1 176.4(8) . .
B6 B5 Cs1 73.8(7) . .
B2 B5 H5 122.5 . .
B3 B5 H5 122.1 . .
B7 B5 H5 124.5 . .
B4 B5 H5 122.6 . .
B6 B5 H5 122.0 . .
Cs1 B5 H5 55.5 . .
B1 B4 B7 107.0(12) . .
B1 B4 B4 59.5(6) . 4
B7 B4 B4 59.7(6) . 4
B1 B4 B2 62.3(9) . .
B7 B4 B2 105.8(10) . .
B4 B4 B2 108.6(7) 4 .
B1 B4 B5 109.5(12) . .
B7 B4 B5 61.3(8) . .
B4 B4 B5 110.2(7) 4 .
B2 B4 B5 57.7(8) . .
B1 B4 H4 120.9 . .
B7 B4 H4 122.8 . .
B4 B4 H4 121.0 4 .
B2 B4 H4 122.5 . .
B5 B4 H4 120.7 . .
B13 Cs2 B13 73.0(4) 8_676 9_656
B13 Cs2 B13 73.0(4) 8_676 7_456
B13 Cs2 B13 73.0(4) 9_656 7_456
B13 Cs2 B10 26.9(3) 8_676 8_676
B13 Cs2 B10 70.8(3) 9_656 8_676
B13 Cs2 B10 98.0(3) 7_456 8_676
B13 Cs2 B10 70.8(3) 8_676 7_456
B13 Cs2 B10 98.0(3) 9_656 7_456
B13 Cs2 B10 26.9(3) 7_456 7_456
B10 Cs2 B10 97.6(3) 8_676 7_456
B13 Cs2 B10 98.0(3) 8_676 9_656
B13 Cs2 B10 26.9(3) 9_656 9_656
B13 Cs2 B10 70.8(3) 7_456 9_656
B10 Cs2 B10 97.6(3) 8_676 9_656
B10 Cs2 B10 97.6(3) 7_456 9_656
B13 Cs2 B12 27.2(3) 8_676 8_676
B13 Cs2 B12 95.5(3) 9_656 8_676
B13 Cs2 B12 93.7(3) 7_456 8_676
B10 Cs2 B12 27.8(3) 8_676 8_676
B10 Cs2 B12 81.6(3) 7_456 8_676
B10 Cs2 B12 122.2(3) 9_656 8_676
B13 Cs2 B12 93.7(3) 8_676 9_656
B13 Cs2 B12 27.2(3) 9_656 9_656
B13 Cs2 B12 95.5(3) 7_456 9_656
B10 Cs2 B12 81.6(3) 8_676 9_656
B10 Cs2 B12 122.2(3) 7_456 9_656
B10 Cs2 B12 27.8(3) 9_656 9_656
B12 Cs2 B12 109.4(2) 8_676 9_656
B13 Cs2 B12 95.5(3) 8_676 7_456
B13 Cs2 B12 93.7(3) 9_656 7_456
B13 Cs2 B12 27.2(3) 7_456 7_456
B10 Cs2 B12 122.2(3) 8_676 7_456
B10 Cs2 B12 27.8(3) 7_456 7_456
B10 Cs2 B12 81.6(3) 9_656 7_456
B12 Cs2 B12 109.4(2) 8_676 7_456
B12 Cs2 B12 109.4(2) 9_656 7_456
B13 Cs2 I4 99.5(2) 8_676 2_665
B13 Cs2 I4 153.3(3) 9_656 2_665
B13 Cs2 I4 130.4(3) 7_456 2_665
B10 Cs2 I4 90.8(2) 8_676 2_665
B10 Cs2 I4 103.57(19) 7_456 2_665
B10 Cs2 I4 156.0(2) 9_656 2_665
B12 Cs2 I4 72.7(2) 8_676 2_665
B12 Cs2 I4 134.2(2) 9_656 2_665
B12 Cs2 I4 112.66(19) 7_456 2_665
B13 Cs2 I4 130.4(3) 8_676 .
B13 Cs2 I4 99.5(2) 9_656 .
B13 Cs2 I4 153.3(3) 7_456 .
B10 Cs2 I4 103.57(19) 8_676 .
B10 Cs2 I4 156.0(2) 7_456 .
B10 Cs2 I4 90.8(2) 9_656 .
B12 Cs2 I4 112.66(19) 8_676 .
B12 Cs2 I4 72.7(2) 9_656 .
B12 Cs2 I4 134.2(2) 7_456 .
I4 Cs2 I4 65.33(3) 2_665 .
B13 Cs2 I4 153.3(3) 8_676 3_565
B13 Cs2 I4 130.4(3) 9_656 3_565
B13 Cs2 I4 99.5(2) 7_456 3_565
B10 Cs2 I4 156.0(2) 8_676 3_565
B10 Cs2 I4 90.8(2) 7_456 3_565
B10 Cs2 I4 103.57(19) 9_656 3_565
B12 Cs2 I4 134.2(2) 8_676 3_565
B12 Cs2 I4 112.66(19) 9_656 3_565
B12 Cs2 I4 72.7(2) 7_456 3_565
I4 Cs2 I4 65.33(3) 2_665 3_565
I4 Cs2 I4 65.33(3) . 3_565
B7 B6 B3 103.7(11) . .
B7 B6 B3 103.7(11) . 4
B3 B6 B3 60.8(9) . 4
B7 B6 B5 59.1(7) . 4
B3 B6 B5 106.5(11) . 4
B3 B6 B5 57.9(6) 4 4
B7 B6 B5 59.1(7) . .
B3 B6 B5 57.9(6) . .
B3 B6 B5 106.5(11) 4 .
B5 B6 B5 107.3(13) 4 .
B7 B6 Cs1 123.9(4) . .
B3 B6 Cs1 77.4(5) . .
B3 B6 Cs1 122.8(7) 4 .
B5 B6 Cs1 174.7(9) 4 .
B5 B6 Cs1 77.7(5) . .
B7 B6 Cs1 123.9(4) . 4
B3 B6 Cs1 122.8(7) . 4
B3 B6 Cs1 77.4(5) 4 4
B5 B6 Cs1 77.7(5) 4 4
B5 B6 Cs1 174.7(9) . 4
Cs1 B6 Cs1 97.2(4) . 4
B7 B6 H6 124.6 . .
B3 B6 H6 123.2 . .
B3 B6 H6 123.2 4 .
B5 B6 H6 122.4 4 .
B5 B6 H6 122.4 . .
Cs1 B6 H6 52.5 . .
Cs1 B6 H6 52.5 4 .
C2 B9 B8 58.8(10) . .
C2 B9 B11 108.4(12) . .
B8 B9 B11 61.8(9) . .
C2 B9 B12 106.8(11) . .
B8 B9 B12 110.0(11) . .
B11 B9 B12 61.7(7) . .
C2 B9 B10 57.7(8) . .
B8 B9 B10 107.0(11) . .
B11 B9 B10 110.9(10) . .
B12 B9 B10 61.4(7) . .
C2 B9 Cs3 171.8(8) . 9_666
B8 B9 Cs3 120.8(8) . 9_666
B11 B9 Cs3 76.7(7) . 9_666
B12 B9 Cs3 81.1(7) . 9_666
B10 B9 Cs3 127.2(8) . 9_666
C2 B9 H9 123.8 . .
B8 B9 H9 121.4 . .
B11 B9 H9 119.3 . .
B12 B9 H9 120.5 . .
B10 B9 H9 121.7 . .
Cs3 B9 H9 48.5 9_666 .
Cs3 Cs3 B9 149.2(3) 4 9_656
Cs3 Cs3 B11 172.6(2) 4 9_656
B9 Cs3 B11 27.8(3) 9_656 9_656
Cs3 Cs3 Cs1 114.55(7) 4 .
B9 Cs3 Cs1 92.4(3) 9_656 .
B11 Cs3 Cs1 65.5(3) 9_656 .
Cs3 Cs3 I4 71.79(6) 4 .
B9 Cs3 I4 92.4(2) 9_656 .
B11 Cs3 I4 100.9(2) 9_656 .
Cs1 Cs3 I4 94.49(10) . .
Cs3 Cs3 B12 144.7(2) 4 9_656
B9 Cs3 B12 27.5(3) 9_656 9_656
B11 Cs3 B12 28.0(3) 9_656 9_656
Cs1 Cs3 B12 74.4(2) . 9_656
I4 Cs3 B12 73.6(2) . 9_656
Cs3 Cs3 Cs1 41.11(6) 4 4
B9 Cs3 Cs1 159.3(2) 9_656 4
B11 Cs3 Cs1 138.1(3) 9_656 4
Cs1 Cs3 Cs1 73.44(10) . 4
I4 Cs3 Cs1 74.18(7) . 4
B12 Cs3 Cs1 131.8(2) 9_656 4
C2 Hg1 C1 174.8(7) . .
B7 I4 Cs3 100.8(5) . .
B7 I4 Cs3 100.8(5) . 4
Cs3 I4 Cs3 36.41(11) . 4
B7 I4 Cs2 101.9(3) . 4
Cs3 I4 Cs2 138.90(7) . 4
Cs3 I4 Cs2 105.36(5) 4 4
B7 I4 Cs2 101.9(3) . .
Cs3 I4 Cs2 105.36(5) . .
Cs3 I4 Cs2 138.90(7) 4 .
Cs2 I4 Cs2 102.90(4) 4 .
Cs1 Cs1 B6 105.9(3) 8_676 .
Cs1 Cs1 B3 84.93(19) 8_676 .
B6 Cs1 B3 28.3(3) . .
Cs1 Cs1 B5 110.2(2) 8_676 .
B6 Cs1 B5 28.5(3) . .
B3 Cs1 B5 27.2(3) . .
Cs1 Cs1 I1 106.22(14) 8_676 9_656
B6 Cs1 I1 101.3(2) . 9_656
B3 Cs1 I1 89.41(19) . 9_656
B5 Cs1 I1 73.0(2) . 9_656
Cs1 Cs1 Cs3 153.32(14) 8_676 .
B6 Cs1 Cs3 71.3(3) . .
B3 Cs1 Cs3 98.6(2) . .
B5 Cs1 Cs3 80.3(2) . .
I1 Cs1 Cs3 100.28(10) 9_656 .
Cs1 Cs1 Cs3 132.91(15) 8_676 4
B6 Cs1 Cs3 55.1(3) . 4
B3 Cs1 Cs3 83.3(2) . 4
B5 Cs1 Cs3 73.9(2) . 4
I1 Cs1 Cs3 119.05(10) 9_656 4
Cs3 Cs1 Cs3 24.33(9) . 4
Cs1 Cs1 Cs1 94.42(13) 8_676 4
B6 Cs1 Cs1 41.4(2) . 4
B3 Cs1 Cs1 60.4(2) . 4
B5 Cs1 Cs1 69.9(2) . 4
I1 Cs1 Cs1 141.91(5) 9_656 4
Cs3 Cs1 Cs1 65.45(7) . 4
Cs3 Cs1 Cs1 41.11(6) 4 4
B8 C2 B10 113.8(11) . .
B8 C2 B10 113.8(11) . 4
B10 C2 B10 58.8(10) . 4
B8 C2 B9 60.8(8) . 4
B10 C2 B9 111.3(11) . 4
B10 C2 B9 63.9(7) 4 4
B8 C2 B9 60.8(8) . .
B10 C2 B9 63.9(7) . .
B10 C2 B9 111.3(11) 4 .
B9 C2 B9 109.9(14) 4 .
B8 C2 Hg1 115.4(10) . .
B10 C2 Hg1 121.7(9) . .
B10 C2 Hg1 121.7(9) 4 .
B9 C2 Hg1 118.9(7) 4 .
B9 C2 Hg1 118.9(7) . .
B4 B7 B4 60.5(13) 4 .
B4 B7 B6 112.1(10) 4 .
B4 B7 B6 112.1(10) . .
B4 B7 B5 110.9(11) 4 .
B4 B7 B5 61.5(8) . .
B6 B7 B5 62.0(7) . .
B4 B7 B5 61.5(8) 4 4
B4 B7 B5 110.9(11) . 4
B6 B7 B5 62.0(7) . 4
B5 B7 B5 111.9(12) . 4
B4 B7 I4 122.7(9) 4 .
B4 B7 I4 122.7(9) . .
B6 B7 I4 115.4(11) . .
B5 B7 I4 118.5(7) . .
B5 B7 I4 118.5(7) 4 .
B3 C1 B3 64.8(11) 4 .
B3 C1 B2 59.9(7) 4 4
B3 C1 B2 112.8(11) . 4
B3 C1 B2 112.8(11) 4 .
B3 C1 B2 59.9(7) . .
B2 C1 B2 112.2(13) 4 .
B3 C1 B1 111.1(11) 4 .
B3 C1 B1 111.1(11) . .
B2 C1 B1 61.8(7) 4 .
B2 C1 B1 61.8(7) . .
B3 C1 Hg1 117.5(9) 4 .
B3 C1 Hg1 117.5(9) . .
B2 C1 Hg1 120.0(7) 4 .
B2 C1 Hg1 120.0(7) . .
B1 C1 Hg1 121.6(13) . .
C2 B8 B9 60.4(8) . .
C2 B8 B9 60.4(8) . 4
B9 B8 B9 109.2(15) . 4
C2 B8 B11 108.6(12) . .
B9 B8 B11 60.5(8) . .
B9 B8 B11 108.7(12) 4 .
C2 B8 B11 108.6(12) . 4
B9 B8 B11 108.7(12) . 4
B9 B8 B11 60.5(8) 4 4
B11 B8 B11 59.9(11) . 4
C2 B8 H8 121.4 . .
B9 B8 H8 121.0 . .
B9 B8 H8 121.0 4 .
B11 B8 H8 121.5 . .
B11 B8 H8 121.5 4 .
B12 B14 B12 112.0(13) . 4
B12 B14 B13 61.6(7) . .
B12 B14 B13 61.6(7) 4 .
B12 B14 B11 110.6(12) . 4
B12 B14 B11 62.1(8) 4 4
B13 B14 B11 111.5(12) . 4
B12 B14 B11 62.1(8) . .
B12 B14 B11 110.6(12) 4 .
B13 B14 B11 111.5(12) . .
B11 B14 B11 59.2(11) 4 .
B12 B14 I1 120.6(7) . .
B12 B14 I1 120.6(7) 4 .
B13 B14 I1 123.5(12) . .
B11 B14 I1 117.0(10) 4 .
B11 B14 I1 117.0(10) . .
B14 I1 Cs1 94.2(3) . 12_664
B14 I1 Cs1 94.2(3) . 9_666
Cs1 I1 Cs1 103.82(10) 12_664 9_666
B10 B10 C2 60.6(5) 4 .
B10 B10 B13 61.6(5) 4 .
C2 B10 B13 107.7(11) . .
B10 B10 B9 108.3(7) 4 .
C2 B10 B9 58.4(8) . .
B13 B10 B9 106.8(10) . .
B10 B10 B12 109.0(6) 4 .
C2 B10 B12 105.4(10) . .
B13 B10 B12 59.4(7) . .
B9 B10 B12 58.9(7) . .
B10 B10 Cs2 119.71(19) 4 7_566
C2 B10 Cs2 177.0(9) . 7_566
B13 B10 Cs2 74.6(6) . 7_566
B9 B10 Cs2 123.2(7) . 7_566
B12 B10 Cs2 77.4(6) . 7_566
B10 B10 H10 120.0 4 .
C2 B10 H10 123.0 . .
B13 B10 H10 121.6 . .
B9 B10 H10 122.8 . .
B12 B10 H10 122.8 . .
Cs2 B10 H10 54.0 7_566 .
B9 B11 B11 106.6(8) . 4
B9 B11 B8 57.7(8) . .
B11 B11 B8 60.0(6) 4 .
B9 B11 B14 103.1(11) . .
B11 B11 B14 60.4(6) 4 .
B8 B11 B14 104.5(11) . .
B9 B11 B12 59.6(7) . .
B11 B11 B12 107.0(6) 4 .
B8 B11 B12 105.1(11) . .
B14 B11 B12 56.6(7) . .
B9 B11 Cs3 75.5(8) . 9_666
B11 B11 Cs3 172.6(2) 4 9_666
B8 B11 Cs3 117.2(7) . 9_666
B14 B11 Cs3 126.4(7) . 9_666
B12 B11 Cs3 80.2(7) . 9_666
B9 B11 H11 123.8 . .
B11 B11 H11 121.0 4 .
B8 B11 H11 123.7 . .
B14 B11 H11 124.8 . .
B12 B11 H11 123.2 . .
Cs3 B11 H11 53.8 9_666 .
B14 B12 B9 105.9(11) . .
B14 B12 B13 59.8(9) . .
B9 B12 B13 106.4(10) . .
B14 B12 B11 61.3(9) . .
B9 B12 B11 58.6(8) . .
B13 B12 B11 109.4(10) . .
B14 B12 B10 105.0(10) . .
B9 B12 B10 59.7(7) . .
B13 B12 B10 58.0(8) . .
B11 B12 B10 107.1(9) . .
B14 B12 Cs3 123.1(8) . 9_666
B9 B12 Cs3 71.4(7) . 9_666
B13 B12 Cs3 176.6(8) . 9_666
B11 B12 Cs3 71.8(6) . 9_666
B10 B12 Cs3 118.6(6) . 9_666
B14 B12 Cs2 120.3(9) . 7_566
B9 B12 Cs2 121.7(7) . 7_566
B13 B12 Cs2 73.1(7) . 7_566
B11 B12 Cs2 177.4(8) . 7_566
B10 B12 Cs2 74.7(6) . 7_566
Cs3 B12 Cs2 105.7(3) 9_666 7_566
B14 B12 H12 122.7 . .
B9 B12 H12 123.2 . .
B13 B12 H12 121.9 . .
B11 B12 H12 120.8 . .
B10 B12 H12 123.5 . .
Cs3 B12 H12 58.7 9_666 .
Cs2 B12 H12 56.6 7_566 .
B14 B13 B10 107.6(12) . 4
B14 B13 B10 107.6(12) . .
B10 B13 B10 56.8(11) 4 .
B14 B13 B12 58.6(7) . 4
B10 B13 B12 62.6(7) 4 4
B10 B13 B12 107.7(11) . 4
B14 B13 B12 58.6(7) . .
B10 B13 B12 107.7(11) 4 .
B10 B13 B12 62.6(7) . .
B12 B13 B12 107.0(14) 4 .
B14 B13 Cs2 124.6(5) . 7_566
B10 B13 Cs2 119.5(9) 4 7_566
B10 B13 Cs2 78.5(6) . 7_566
B12 B13 Cs2 172.3(9) 4 7_566
B12 B13 Cs2 79.8(5) . 7_566
B14 B13 Cs2 124.6(5) . 10_564
B10 B13 Cs2 78.5(6) 4 10_564
B10 B13 Cs2 119.5(9) . 10_564
B12 B13 Cs2 79.8(5) 4 10_564
B12 B13 Cs2 172.3(9) . 10_564
Cs2 B13 Cs2 93.3(5) 7_566 10_564
B14 B13 H13 122.9 . .
B10 B13 H13 122.0 4 .
B10 B13 H13 122.0 . .
B12 B13 H13 121.6 4 .
B12 B13 H13 121.6 . .
Cs2 B13 H13 50.8 7_566 .
Cs2 B13 H13 50.8 10_564 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B3 B2 1.719(19) .
B3 C1 1.72(2) .
B3 B5 1.771(16) .
B3 B6 1.82(2) .
B3 B3 1.84(2) 4
B3 Cs1 3.752(14) .
B3 H3 1.1000 .
B1 B4 1.70(2) 4
B1 B4 1.70(2) .
B1 C1 1.77(3) .
B1 B2 1.79(2) .
B1 B2 1.79(2) 4
B1 H1 1.1000 .
B2 C1 1.721(16) .
B2 B5 1.718(19) .
B2 B4 1.770(18) .
B2 H2 1.1000 .
B5 B7 1.786(16) .
B5 B4 1.79(2) .
B5 B6 1.837(18) .
B5 Cs1 3.765(15) .
B5 H5 1.1000 .
B4 B7 1.71(2) .
B4 B4 1.73(3) 4
B4 H4 1.1000 .
Cs2 B13 3.743(14) 8_676
Cs2 B13 3.743(14) 9_656
Cs2 B13 3.743(14) 7_456
Cs2 B10 3.805(13) 8_676
Cs2 B10 3.806(13) 7_456
Cs2 B10 3.805(13) 9_656
Cs2 B12 3.850(13) 8_676
Cs2 B12 3.850(13) 9_656
Cs2 B12 3.850(13) 7_456
Cs2 I4 3.8897(13) 2_665
Cs2 I4 3.8897(13) .
Cs2 I4 3.8897(13) 3_565
B6 B7 1.78(2) .
B6 B3 1.82(2) 4
B6 B5 1.837(18) 4
B6 Cs1 3.701(13) .
B6 Cs1 3.701(13) 4
B6 H6 1.1000 .
B9 C2 1.718(19) .
B9 B8 1.73(2) .
B9 B11 1.78(2) .
B9 B12 1.795(17) .
B9 B10 1.811(18) .
B9 Cs3 3.683(17) 9_666
B9 H9 1.1000 .
Cs3 Cs3 2.386(8) 4
Cs3 B9 3.683(17) 9_656
Cs3 B11 3.703(16) 9_656
Cs3 Cs1 3.808(7) .
Cs3 I4 3.819(4) .
Cs3 B12 3.840(14) 9_656
Cs3 Cs1 5.268(5) 4
Hg1 C2 2.041(18) .
Hg1 C1 2.058(16) .
I4 B7 2.249(16) .
I4 Cs3 3.819(4) 4
I4 Cs2 3.8897(13) 4
Cs1 Cs1 2.764(8) 8_676
Cs1 I1 3.797(3) 9_656
Cs1 Cs3 5.268(5) 4
Cs1 Cs1 5.551(6) 4
C2 B8 1.69(3) .
C2 B10 1.704(18) .
C2 B10 1.704(18) 4
C2 B9 1.718(19) 4
B7 B4 1.71(2) 4
B7 B5 1.786(16) 4
C1 B3 1.72(2) 4
C1 B2 1.721(16) 4
B8 B9 1.73(2) 4
B8 B11 1.80(2) .
B8 B11 1.80(2) 4
B8 H8 1.1000 .
B14 B12 1.731(16) .
B14 B12 1.731(16) 4
B14 B13 1.75(3) .
B14 B11 1.82(2) 4
B14 B11 1.82(2) .
B14 I1 2.237(18) .
I1 Cs1 3.797(3) 12_664
I1 Cs1 3.797(3) 9_666
B10 B10 1.67(3) 4
B10 B13 1.760(18) .
B10 B12 1.841(17) .
B10 Cs2 3.806(13) 7_566
B10 H10 1.1000 .
B11 B11 1.80(3) 4
B11 B12 1.832(19) .
B11 Cs3 3.703(16) 9_666
B11 H11 1.1000 .
B12 B13 1.786(18) .
B12 Cs3 3.840(14) 9_666
B12 Cs2 3.850(13) 7_566
B12 H12 1.1000 .
B13 B10 1.760(18) 4
B13 B12 1.786(18) 4
B13 Cs2 3.743(14) 7_566
B13 Cs2 3.743(14) 10_564
B13 H13 1.1000 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.024 2199 405 ' '
