#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:14:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178741 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/52/4085241.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_4085241
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         'C6 H22 B22 Hg, 2(C8 H20 N)'
_chemical_formula_sum            'C22 H62 B22 Hg N2'
_chemical_formula_weight         793.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2713(7)
_cell_length_b                   18.7533(9)
_cell_length_c                   16.8241(8)
_cell_measurement_reflns_used    18834
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.1764
_cell_measurement_theta_min      3.2441
_cell_volume                     5764.7(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_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      290(2)
_diffrn_detector_area_resol_mean 16.2711
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            37090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED 1.20 (Stoe & Cie, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         4.401
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+1.0179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3576
_reflns_number_total             5267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009956_si_001.cif
_cod_data_source_block           '[Et4N]2[Hg(12-HCC-closo-1-CB11H10)2]_Et2On'
_cod_depositor_comments
'Adding full bibliography for 4085239--4085242.cif.'
_cod_database_code               4085241
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'
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
Hg1 Hg 0.247854(13) 0.981133(15) 0.2500 0.03149(15) Uani 1 2 d S
C1 C 0.1810(4) 1.0694(4) 0.2500 0.0293(17) Uani 1 2 d S
B1 B 0.0998(3) 1.0650(4) 0.3023(4) 0.0391(17) Uani 1 1 d .
H1 H 0.0820 1.0180 0.3363 0.047 Uiso 1 1 calc R
B2 B 0.1739(3) 1.1197(4) 0.3348(4) 0.0378(16) Uani 1 1 d .
H2 H 0.2041 1.1079 0.3898 0.045 Uiso 1 1 calc R
B3 B 0.2190(5) 1.1548(5) 0.2500 0.031(2) Uani 1 2 d S
H3 H 0.2780 1.1662 0.2500 0.037 Uiso 1 2 calc SR
B4 B 0.0361(5) 1.1192(6) 0.2500 0.039(2) Uani 1 2 d S
H4 H -0.0230 1.1081 0.2500 0.047 Uiso 1 2 calc SR
B5 B 0.0822(3) 1.1535(4) 0.3358(4) 0.0404(17) Uani 1 1 d .
H5 H 0.0528 1.1645 0.3915 0.049 Uiso 1 1 calc R
B6 B 0.1561(3) 1.2080(4) 0.3025(4) 0.0355(16) Uani 1 1 d .
H6 H 0.1743 1.2546 0.3370 0.043 Uiso 1 1 calc R
B7 B 0.0717(4) 1.2080(5) 0.2500 0.029(2) Uani 1 2 d S
C2 C 0.0200(4) 1.2740(5) 0.2500 0.036(2) Uani 1 2 d S
C3 C -0.0164(5) 1.3250(6) 0.2500 0.051(2) Uani 1 2 d S
H3A H -0.0456 1.3656 0.2500 0.061 Uiso 1 2 calc SR
C4 C 0.3158(3) 0.8932(4) 0.2500 0.0305(18) Uani 1 2 d S
B8 B 0.2791(5) 0.8103(6) 0.2500 0.035(2) Uani 1 2 d S
H8 H 0.2198 0.7997 0.2500 0.042 Uiso 1 2 calc SR
B9 B 0.3235(3) 0.8436(3) 0.1651(4) 0.0319(15) Uani 1 1 d .
H9 H 0.2932 0.8545 0.1099 0.038 Uiso 1 1 calc R
B10 B 0.3962(3) 0.8991(4) 0.1973(5) 0.0432(18) Uani 1 1 d .
H10 H 0.4131 0.9463 0.1630 0.052 Uiso 1 1 calc R
B11 B 0.3415(3) 0.7558(4) 0.1972(4) 0.0327(15) Uani 1 1 d .
H11 H 0.3235 0.7089 0.1631 0.039 Uiso 1 1 calc R
B12 B 0.4153(3) 0.8117(4) 0.1636(5) 0.0443(18) Uani 1 1 d .
H12 H 0.4450 0.8012 0.1079 0.053 Uiso 1 1 calc R
B13 B 0.4595(5) 0.8466(6) 0.2500 0.054(3) Uani 1 2 d S
H13 H 0.5183 0.8590 0.2500 0.065 Uiso 1 2 calc SR
B14 B 0.4265(4) 0.7574(5) 0.2500 0.036(2) Uani 1 2 d S
N1 N 0.1276(3) 0.7500 0.5000 0.0327(15) Uani 1 2 d S
C5 C 0.4802(4) 0.6906(5) 0.2500 0.046(2) Uani 1 2 d S
C6 C 0.5182(5) 0.6384(6) 0.2500 0.064(3) Uani 1 2 d S
H6A H 0.5476 0.5979 0.2500 0.076 Uiso 1 2 calc SR
C7 C 0.1786(3) 0.7845(3) 0.5622(3) 0.0354(14) Uani 1 1 d .
H7A H 0.2092 0.7475 0.5849 0.043 Uiso 1 1 calc R
H7B H 0.2104 0.8180 0.5352 0.043 Uiso 1 1 calc R
C8 C 0.1399(3) 0.8234(4) 0.6297(3) 0.0458(16) Uani 1 1 d .
H8A H 0.1757 0.8427 0.6655 0.069 Uiso 1 1 calc R
H8B H 0.1090 0.7906 0.6578 0.069 Uiso 1 1 calc R
H8C H 0.1107 0.8614 0.6083 0.069 Uiso 1 1 calc R
C9 C 0.0779(3) 0.8051(3) 0.4630(3) 0.0401(15) Uani 1 1 d .
H9A H 0.0463 0.8242 0.5042 0.048 Uiso 1 1 calc R
H9B H 0.0468 0.7815 0.4243 0.048 Uiso 1 1 calc R
N2 N 0.3661(3) 1.2500 0.5000 0.054(2) Uani 1 2 d S
C10 C 0.1168(4) 0.8671(4) 0.4221(4) 0.064(2) Uani 1 1 d .
H10A H 0.0812 0.8993 0.4004 0.095 Uiso 1 1 calc R
H10B H 0.1472 0.8491 0.3800 0.095 Uiso 1 1 calc R
H10C H 0.1466 0.8920 0.4601 0.095 Uiso 1 1 calc R
C11 C 0.4152(3) 1.1900(4) 0.4734(4) 0.060(2) Uani 1 1 d .
H11A H 0.4464 1.1768 0.5177 0.072 Uiso 1 1 calc R
H11B H 0.4467 1.2077 0.4314 0.072 Uiso 1 1 calc R
C12 C 0.3768(4) 1.1225(5) 0.4432(5) 0.075(2) Uani 1 1 d .
H12A H 0.4128 1.0879 0.4279 0.113 Uiso 1 1 calc R
H12B H 0.3469 1.1343 0.3981 0.113 Uiso 1 1 calc R
H12C H 0.3466 1.1032 0.4846 0.113 Uiso 1 1 calc R
C13 C 0.3161(3) 1.2259(5) 0.5666(4) 0.070(2) Uani 1 1 d .
H13A H 0.2846 1.1882 0.5467 0.084 Uiso 1 1 calc R
H13B H 0.2850 1.2655 0.5819 0.084 Uiso 1 1 calc R
C14 C 0.3556(4) 1.1987(5) 0.6402(4) 0.091(3) Uani 1 1 d .
H14A H 0.3204 1.1843 0.6794 0.137 Uiso 1 1 calc R
H14B H 0.3858 1.2360 0.6616 0.137 Uiso 1 1 calc R
H14C H 0.3857 1.1586 0.6262 0.137 Uiso 1 1 calc R
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'
N N 0.0061 0.0033 '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'
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
C1 Hg1 C4 179.5(2) . .
B2 C1 B2 112.6(6) . 6_556
B2 C1 B1 112.6(5) . 6_556
B2 C1 B1 62.5(4) 6_556 6_556
B2 C1 B1 62.5(4) . .
B2 C1 B1 112.6(5) 6_556 .
B1 C1 B1 61.2(5) 6_556 .
B2 C1 B3 61.7(3) . .
B2 C1 B3 61.7(3) 6_556 .
B1 C1 B3 112.7(5) 6_556 .
B1 C1 B3 112.7(5) . .
B2 C1 Hg1 119.2(3) . .
B2 C1 Hg1 119.2(3) 6_556 .
B1 C1 Hg1 118.2(4) 6_556 .
B1 C1 Hg1 118.2(4) . .
B3 C1 Hg1 120.1(4) . .
C1 B1 B1 59.4(3) . 6_556
C1 B1 B4 106.4(5) . .
B1 B1 B4 60.3(3) 6_556 .
C1 B1 B5 105.7(5) . .
B1 B1 B5 108.5(3) 6_556 .
B4 B1 B5 60.4(4) . .
C1 B1 B2 58.4(3) . .
B1 B1 B2 107.9(3) 6_556 .
B4 B1 B2 108.6(5) . .
B5 B1 B2 60.3(4) . .
C1 B1 H1 123.9 . .
B1 B1 H1 121.4 6_556 .
B4 B1 H1 121.5 . .
B5 B1 H1 121.9 . .
B2 B1 H1 121.7 . .
C1 B2 B3 60.0(4) . .
C1 B2 B6 105.8(5) . .
B3 B2 B6 59.5(4) . .
C1 B2 B1 59.1(4) . .
B3 B2 B1 108.6(5) . .
B6 B2 B1 107.7(4) . .
C1 B2 B5 105.8(5) . .
B3 B2 B5 108.1(5) . .
B6 B2 B5 60.1(4) . .
B1 B2 B5 59.8(4) . .
C1 B2 H2 123.5 . .
B3 B2 H2 121.2 . .
B6 B2 H2 122.5 . .
B1 B2 H2 121.6 . .
B5 B2 H2 122.2 . .
C1 B3 B6 105.1(5) . .
C1 B3 B6 105.1(5) . 6_556
B6 B3 B6 60.2(5) . 6_556
C1 B3 B2 58.3(4) . 6_556
B6 B3 B2 108.1(5) . 6_556
B6 B3 B2 60.3(4) 6_556 6_556
C1 B3 B2 58.3(4) . .
B6 B3 B2 60.3(4) . .
B6 B3 B2 108.1(5) 6_556 .
B2 B3 B2 107.1(7) 6_556 .
C1 B3 H3 124.7 . .
B6 B3 H3 122.0 . .
B6 B3 H3 122.0 6_556 .
B2 B3 H3 121.9 6_556 .
B2 B3 H3 121.9 . .
B1 B4 B1 59.3(5) . 6_556
B1 B4 B7 107.2(5) . .
B1 B4 B7 107.2(5) 6_556 .
B1 B4 B5 59.9(4) . .
B1 B4 B5 107.3(5) 6_556 .
B7 B4 B5 59.7(4) . .
B1 B4 B5 107.3(5) . 6_556
B1 B4 B5 59.9(4) 6_556 6_556
B7 B4 B5 59.7(4) . 6_556
B5 B4 B5 107.5(7) . 6_556
B1 B4 H4 122.2 . .
B1 B4 H4 122.2 6_556 .
B7 B4 H4 122.2 . .
B5 B4 H4 122.0 . .
B5 B4 H4 122.0 6_556 .
B7 B5 B1 107.4(5) . .
B7 B5 B6 59.8(4) . .
B1 B5 B6 107.4(4) . .
B7 B5 B4 60.1(5) . .
B1 B5 B4 59.7(5) . .
B6 B5 B4 108.0(5) . .
B7 B5 B2 107.3(5) . .
B1 B5 B2 59.9(4) . .
B6 B5 B2 59.5(4) . .
B4 B5 B2 107.8(5) . .
B7 B5 H5 122.1 . .
B1 B5 H5 122.1 . .
B6 B5 H5 122.0 . .
B4 B5 H5 121.6 . .
B2 B5 H5 122.1 . .
B3 B6 B6 59.9(2) . 6_556
B3 B6 B2 60.3(4) . .
B6 B6 B2 107.8(3) 6_556 .
B3 B6 B7 108.5(5) . .
B6 B6 B7 60.2(2) 6_556 .
B2 B6 B7 108.1(5) . .
B3 B6 B5 109.0(5) . .
B6 B6 B5 108.3(3) 6_556 .
B2 B6 B5 60.4(4) . .
B7 B6 B5 59.9(4) . .
B3 B6 H6 121.2 . .
B6 B6 H6 121.8 6_556 .
B2 B6 H6 121.7 . .
B7 B6 H6 121.6 . .
B5 B6 H6 121.2 . .
C2 B7 B6 121.8(6) . .
C2 B7 B6 121.8(6) . 6_556
B6 B7 B6 59.6(5) . 6_556
C2 B7 B5 121.5(3) . .
B6 B7 B5 60.2(3) . .
B6 B7 B5 108.0(5) 6_556 .
C2 B7 B5 121.5(3) . 6_556
B6 B7 B5 108.0(5) . 6_556
B6 B7 B5 60.2(3) 6_556 6_556
B5 B7 B5 108.4(7) . 6_556
C2 B7 B4 121.4(6) . .
B6 B7 B4 108.4(5) . .
B6 B7 B4 108.4(5) 6_556 .
B5 B7 B4 60.2(4) . .
B5 B7 B4 60.2(4) 6_556 .
C3 C2 B7 177.6(9) . .
C2 C3 H3A 180.0 . .
B8 C4 B9 62.2(3) . .
B8 C4 B9 62.2(3) . 6_556
B9 C4 B9 113.2(6) . 6_556
B8 C4 B10 113.4(5) . 6_556
B9 C4 B10 113.3(5) . 6_556
B9 C4 B10 62.2(3) 6_556 6_556
B8 C4 B10 113.4(5) . .
B9 C4 B10 62.2(3) . .
B9 C4 B10 113.3(5) 6_556 .
B10 C4 B10 62.1(6) 6_556 .
B8 C4 Hg1 119.7(5) . .
B9 C4 Hg1 118.9(3) . .
B9 C4 Hg1 118.9(3) 6_556 .
B10 C4 Hg1 117.5(4) 6_556 .
B10 C4 Hg1 117.5(4) . .
C4 B8 B9 59.4(4) . 6_556
C4 B8 B9 59.4(4) . .
B9 B8 B9 108.7(7) 6_556 .
C4 B8 B11 105.9(5) . 6_556
B9 B8 B11 60.0(4) 6_556 6_556
B9 B8 B11 108.4(5) . 6_556
C4 B8 B11 105.9(5) . .
B9 B8 B11 108.4(5) 6_556 .
B9 B8 B11 60.0(4) . .
B11 B8 B11 60.3(5) 6_556 .
C4 B8 H8 123.7 . .
B9 B8 H8 121.2 6_556 .
B9 B8 H8 121.2 . .
B11 B8 H8 122.0 6_556 .
B11 B8 H8 122.0 . .
C4 B9 B8 58.5(4) . .
C4 B9 B11 105.5(5) . .
B8 B9 B11 60.4(4) . .
C4 B9 B10 59.1(4) . .
B8 B9 B10 107.9(5) . .
B11 B9 B10 108.4(4) . .
C4 B9 B12 105.8(5) . .
B8 B9 B12 109.1(5) . .
B11 B9 B12 61.0(4) . .
B10 B9 B12 59.8(4) . .
C4 B9 H9 124.3 . .
B8 B9 H9 121.4 . .
B11 B9 H9 121.7 . .
B10 B9 H9 121.7 . .
B12 B9 H9 121.5 . .
C4 B10 B13 105.4(5) . .
C4 B10 B12 105.9(5) . .
B13 B10 B12 60.9(4) . .
C4 B10 B9 58.6(3) . .
B13 B10 B9 108.5(6) . .
B12 B10 B9 60.3(4) . .
C4 B10 B10 58.9(3) . 6_556
B13 B10 B10 59.7(3) . 6_556
B12 B10 B10 108.7(4) . 6_556
B9 B10 B10 107.8(3) . 6_556
C4 B10 H10 124.2 . .
B13 B10 H10 121.9 . .
B12 B10 H10 121.4 . .
B9 B10 H10 121.5 . .
B10 B10 H10 121.6 6_556 .
B9 B11 B8 59.7(4) . .
B9 B11 B11 107.8(3) . 6_556
B8 B11 B11 59.9(3) . 6_556
B9 B11 B14 107.4(5) . .
B8 B11 B14 107.5(5) . .
B11 B11 B14 60.2(2) 6_556 .
B9 B11 B12 60.0(4) . .
B8 B11 B12 107.7(6) . .
B11 B11 B12 108.3(3) 6_556 .
B14 B11 B12 59.7(4) . .
B9 B11 H11 122.1 . .
B8 B11 H11 122.1 . .
B11 B11 H11 121.5 6_556 .
B14 B11 H11 122.1 . .
B12 B11 H11 121.6 . .
B10 B12 B9 59.9(4) . .
B10 B12 B14 106.8(5) . .
B9 B12 B14 106.8(5) . .
B10 B12 B13 59.3(5) . .
B9 B12 B13 106.9(5) . .
B14 B12 B13 59.7(5) . .
B10 B12 B11 106.9(4) . .
B9 B12 B11 59.0(3) . .
B14 B12 B11 59.9(4) . .
B13 B12 B11 107.3(5) . .
B10 B12 H12 122.4 . .
B9 B12 H12 122.5 . .
B14 B12 H12 122.3 . .
B13 B12 H12 122.3 . .
B11 B12 H12 122.3 . .
B10 B13 B10 60.5(6) 6_556 .
B10 B13 B14 107.7(6) 6_556 .
B10 B13 B14 107.7(6) . .
B10 B13 B12 108.5(6) 6_556 .
B10 B13 B12 59.9(4) . .
B14 B13 B12 60.1(4) . .
B10 B13 B12 59.9(4) 6_556 6_556
B10 B13 B12 108.5(6) . 6_556
B14 B13 B12 60.1(4) . 6_556
B12 B13 B12 108.8(7) . 6_556
B10 B13 H13 121.6 6_556 .
B10 B13 H13 121.6 . .
B14 B13 H13 122.0 . .
B12 B13 H13 121.3 . .
B12 B13 H13 121.3 6_556 .
C5 B14 B13 122.2(7) . .
C5 B14 B12 121.3(4) . 6_556
B13 B14 B12 60.2(4) . 6_556
C5 B14 B12 121.3(4) . .
B13 B14 B12 60.2(4) . .
B12 B14 B12 108.9(7) 6_556 .
C5 B14 B11 121.5(6) . .
B13 B14 B11 108.0(6) . .
B12 B14 B11 108.2(5) 6_556 .
B12 B14 B11 60.4(3) . .
C5 B14 B11 121.5(6) . 6_556
B13 B14 B11 108.0(6) . 6_556
B12 B14 B11 60.4(3) 6_556 6_556
B12 B14 B11 108.2(5) . 6_556
B11 B14 B11 59.5(5) . 6_556
C9 N1 C9 106.0(6) 4_566 .
C9 N1 C7 111.7(3) 4_566 .
C9 N1 C7 110.9(3) . .
C9 N1 C7 110.9(3) 4_566 4_566
C9 N1 C7 111.7(3) . 4_566
C7 N1 C7 105.7(5) . 4_566
C6 C5 B14 177.3(9) . .
C5 C6 H6A 180.0 . .
C8 C7 N1 115.2(4) . .
C8 C7 H7A 108.5 . .
N1 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
N1 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 115.3(5) . .
N1 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
N1 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
C11 N2 C11 107.0(6) 4_576 .
C11 N2 C13 110.8(4) 4_576 4_576
C11 N2 C13 111.3(4) . 4_576
C11 N2 C13 111.3(4) 4_576 .
C11 N2 C13 110.8(4) . .
C13 N2 C13 105.8(6) 4_576 .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 C12 116.3(5) . .
N2 C11 H11A 108.2 . .
C12 C11 H11A 108.2 . .
N2 C11 H11B 108.2 . .
C12 C11 H11B 108.2 . .
H11A C11 H11B 107.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C14 114.5(5) . .
N2 C13 H13A 108.6 . .
C14 C13 H13A 108.6 . .
N2 C13 H13B 108.6 . .
C14 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 C1 2.058(7) .
Hg1 C4 2.064(7) .
C1 B2 1.715(8) .
C1 B2 1.715(8) 6_556
C1 B1 1.727(8) 6_556
C1 B1 1.727(8) .
C1 B3 1.745(12) .
B1 B1 1.759(14) 6_556
B1 B4 1.777(11) .
B1 B5 1.782(10) .
B1 B2 1.785(9) .
B1 H1 1.1000 .
B2 B3 1.774(9) .
B2 B6 1.774(10) .
B2 B5 1.791(9) .
B2 H2 1.1000 .
B3 B6 1.760(10) .
B3 B6 1.760(10) 6_556
B3 B2 1.774(9) 6_556
B3 H3 1.1000 .
B4 B1 1.777(11) 6_556
B4 B7 1.788(14) .
B4 B5 1.790(9) .
B4 B5 1.790(9) 6_556
B4 H4 1.1000 .
B5 B7 1.780(9) .
B5 B6 1.784(10) .
B5 H5 1.1000 .
B6 B6 1.766(13) 6_556
B6 B7 1.778(9) .
B6 H6 1.1000 .
B7 C2 1.556(12) .
B7 B6 1.778(9) 6_556
B7 B5 1.780(9) 6_556
C2 C3 1.165(11) .
C3 H3A 0.9300 .
C4 B8 1.694(13) .
C4 B9 1.710(8) .
C4 B9 1.710(8) 6_556
C4 B10 1.719(8) 6_556
C4 B10 1.719(8) .
B8 B9 1.757(8) 6_556
B8 B9 1.757(8) .
B8 B11 1.770(10) 6_556
B8 B11 1.770(10) .
B8 H8 1.1000 .
B9 B11 1.763(9) .
B9 B10 1.773(9) .
B9 B12 1.781(9) .
B9 H9 1.1000 .
B10 B13 1.760(11) .
B10 B12 1.770(10) .
B10 B10 1.774(15) 6_556
B10 H10 1.1000 .
B11 B11 1.777(12) 6_556
B11 B14 1.791(9) .
B11 B12 1.798(9) .
B11 H11 1.1000 .
B12 B14 1.787(9) .
B12 B13 1.789(10) .
B12 H12 1.1000 .
B13 B10 1.760(11) 6_556
B13 B14 1.779(15) .
B13 B12 1.789(10) 6_556
B13 H13 1.1000 .
B14 C5 1.590(12) .
B14 B12 1.787(9) 6_556
B14 B11 1.791(9) 6_556
N1 C9 1.509(6) 4_566
N1 C9 1.509(6) .
N1 C7 1.543(6) .
N1 C7 1.543(6) 4_566
C5 C6 1.201(13) .
C6 H6A 0.9300 .
C7 C8 1.524(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.529(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N2 C11 1.506(7) 4_576
N2 C11 1.506(7) .
N2 C13 1.516(6) 4_576
N2 C13 1.516(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.533(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.522(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
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 0.003 -0.002 -0.014 2271 702 ' '
