#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2219150
loop_
_publ_author_name
'Romanelli, Michael D.'
'Emge, Thomas J.'
'Brennan, John G.'
_publ_section_title
;Tetrakis(1,2-dimethoxyethane-κ²O,O')ytterbium(II)
 bis(μ₂-phenylselenolato-κ²Se:Se)bis[bis(phenylselenolato-κSe)mercurate(II)]
;
_journal_coeditor_code           RZ2223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m987
_journal_page_last               m988
_journal_paper_doi               10.1107/S1600536808019211
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Yb (C4 H10 O2)4] [Hg2 (C6 H5 Se)6]'
_chemical_formula_moiety         'C16 H40 O8 Yb 2+, C36 H30 Hg2 Se6 2-'
_chemical_formula_sum            'C52 H70 Hg2 O8 Se6 Yb'
_chemical_formula_weight         1871.06
_chemical_name_systematic
;
tetrakis(1,2-dimethoxyethane-κ²O,O')ytterbium(II)
bis(μ₂-phenylselenolato-κ²Se:Se)bis[bis(phenylselenolato-
\kSe)mercurate(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.218(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.688(3)
_cell_length_b                   12.354(2)
_cell_length_c                   22.843(3)
_cell_measurement_reflns_used    7567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.44
_cell_volume                     5839.1(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26008
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.622
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.733
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    280
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5956
_refine_ls_number_restraints     734
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0282
_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)+(0.025P)²+0.9P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                4806
_reflns_number_total             5956
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2223.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219150
_cod_database_fobs_code          2219150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb1 0.0000 0.07701(2) 0.2500 0.02876(8) Uani d SU 1 . .
O O1 0.0836(2) 0.1319(3) 0.20857(19) 0.0506(10) Uani d U 1 . .
O O2 -0.0312(2) 0.2322(3) 0.1753(2) 0.0707(13) Uani d DU 1 . .
O O3 0.00913(18) -0.0821(3) 0.18739(19) 0.0439(9) Uani d U 1 . .
O O4 -0.10668(19) 0.0251(3) 0.15775(19) 0.0533(10) Uani d U 1 . .
C C1 0.1380(3) 0.0671(6) 0.2132(3) 0.0624(17) Uani d U 1 . .
H H1A 0.1530 0.0255 0.2521 0.094 Uiso calc R 1 . .
H H1B 0.1722 0.1135 0.2136 0.094 Uiso calc R 1 . .
H H1C 0.1253 0.0192 0.1770 0.094 Uiso calc R 1 . .
C C2 0.0571(4) 0.1880(5) 0.1486(3) 0.0626(16) Uani d U 1 . .
H H2A 0.0339 0.1374 0.1144 0.075 Uiso calc R 1 . .
H H2B 0.0918 0.2194 0.1398 0.075 Uiso calc R 1 . .
C C3 0.0133(4) 0.2736(6) 0.1501(4) 0.0793(19) Uani d U 1 . .
H H3A 0.0380 0.3327 0.1768 0.095 Uiso calc R 1 . .
H H3B -0.0107 0.3013 0.1071 0.095 Uiso calc R 1 . .
C C4A -0.0602(8) 0.3280(10) 0.1864(9) 0.061(4) Uani d PDU 0.50 . .
H H4A -0.0897 0.3089 0.2053 0.092 Uiso calc PR 0.50 . .
H H4B -0.0833 0.3646 0.1464 0.092 Uiso calc PR 0.50 . .
H H4C -0.0272 0.3748 0.2151 0.092 Uiso calc PR 0.50 . .
C C4B -0.0863(6) 0.3006(13) 0.1677(10) 0.075(4) Uani d PDU 0.50 . .
H H4D -0.1145 0.2622 0.1823 0.113 Uiso calc PR 0.50 . .
H H4E -0.1094 0.3191 0.1232 0.113 Uiso calc PR 0.50 . .
H H4F -0.0713 0.3654 0.1925 0.113 Uiso calc PR 0.50 . .
C C5 0.0553(3) -0.1652(5) 0.2109(4) 0.070(2) Uani d U 1 . .
H H5A 0.0924 -0.1389 0.2469 0.105 Uiso calc R 1 . .
H H5B 0.0682 -0.1881 0.1777 0.105 Uiso calc R 1 . .
H H5C 0.0369 -0.2254 0.2242 0.105 Uiso calc R 1 . .
C C6 -0.0454(3) -0.1146(5) 0.1329(3) 0.0596(16) Uani d U 1 . .
H H6A -0.0664 -0.1746 0.1440 0.072 Uiso calc R 1 . .
H H6B -0.0319 -0.1392 0.0999 0.072 Uiso calc R 1 . .
C C7 -0.0926(3) -0.0226(5) 0.1071(3) 0.0565(15) Uani d U 1 . .
H H7A -0.0745 0.0320 0.0887 0.068 Uiso calc R 1 . .
H H7B -0.1322 -0.0491 0.0734 0.068 Uiso calc R 1 . .
C C8 -0.1610(4) 0.0929(7) 0.1291(4) 0.091(3) Uani d U 1 . .
H H8A -0.1694 0.1295 0.1620 0.137 Uiso calc R 1 . .
H H8B -0.1979 0.0500 0.1035 0.137 Uiso calc R 1 . .
H H8C -0.1527 0.1453 0.1024 0.137 Uiso calc R 1 . .
Hg Hg1 0.072118(8) 0.426875(14) 0.561656(9) 0.02549(6) Uani d DU 1 . .
Se Se1 0.10648(3) 0.44945(5) 0.68300(2) 0.03980(14) Uani d U 1 A .
Se Se2 -0.04871(2) 0.35961(3) 0.49222(2) 0.02268(10) Uani d U 1 . .
C C9 0.1760(2) 0.5511(4) 0.7052(2) 0.0340(11) Uani d U 1 . .
C C10 0.2013(2) 0.5948(4) 0.7657(3) 0.0398(12) Uani d U 1 A .
H H10 0.1856 0.5718 0.7954 0.048 Uiso calc R 1 . .
C C11 0.2492(3) 0.6718(5) 0.7837(3) 0.0434(13) Uani d U 1 . .
H H11 0.2654 0.7002 0.8250 0.052 Uiso calc R 1 A .
C C12 0.2731(2) 0.7066(5) 0.7412(3) 0.0505(14) Uani d U 1 A .
H H12 0.3046 0.7603 0.7528 0.061 Uiso calc R 1 . .
C C13 0.2501(3) 0.6611(6) 0.6810(3) 0.0590(17) Uani d U 1 . .
H H13 0.2671 0.6827 0.6521 0.071 Uiso calc R 1 A .
C C14 0.2019(3) 0.5837(5) 0.6629(3) 0.0496(15) Uani d U 1 A .
H H14 0.1868 0.5536 0.6220 0.060 Uiso calc R 1 . .
C C15 -0.0921(2) 0.3620(3) 0.5486(2) 0.0213(9) Uani d U 1 . .
C C16 -0.1494(2) 0.3053(4) 0.5311(2) 0.0330(11) Uani d U 1 A .
H H16 -0.1666 0.2694 0.4919 0.040 Uiso calc R 1 . .
C C17 -0.1812(2) 0.3015(5) 0.5714(3) 0.0439(13) Uani d U 1 . .
H H17 -0.2204 0.2652 0.5583 0.053 Uiso calc R 1 A .
C C18 -0.1556(2) 0.3506(4) 0.6302(2) 0.0342(11) Uani d U 1 A .
H H18 -0.1765 0.3456 0.6576 0.041 Uiso calc R 1 . .
C C19 -0.0986(2) 0.4075(4) 0.6484(2) 0.0291(10) Uani d U 1 . .
H H19 -0.0811 0.4417 0.6881 0.035 Uiso calc R 1 A .
C C20 -0.0677(2) 0.4141(4) 0.6079(2) 0.0281(10) Uani d U 1 A .
H H20 -0.0298 0.4540 0.6203 0.034 Uiso calc R 1 . .
Se Se3A 0.14624(15) 0.36619(19) 0.50396(14) 0.0311(4) Uani d PDU 0.50 A 1
C C21A 0.1583(3) 0.2179(5) 0.5311(4) 0.0246(18) Uani d PDU 0.50 A 1
C C22A 0.1111(4) 0.1562(5) 0.5387(4) 0.027(2) Uani d PDU 0.50 A 1
H H22A 0.0721 0.1891 0.5325 0.032 Uiso calc PR 0.50 A 1
C C23A 0.1193(4) 0.0471(5) 0.5553(4) 0.0345(19) Uani d PDU 0.50 A 1
H H23A 0.0866 0.0076 0.5601 0.041 Uiso calc PR 0.50 A 1
C C24A 0.1772(4) -0.0007(6) 0.5643(4) 0.036(2) Uani d PDU 0.50 A 1
H H24A 0.1836 -0.0736 0.5753 0.044 Uiso calc PR 0.50 A 1
C C25A 0.2267(4) 0.0574(6) 0.5572(4) 0.036(2) Uani d PDU 0.50 A 1
H H25A 0.2656 0.0242 0.5634 0.043 Uiso calc PR 0.50 A 1
C C26A 0.2163(3) 0.1663(6) 0.5406(4) 0.0273(18) Uani d PDU 0.50 A 1
H H26A 0.2489 0.2059 0.5358 0.033 Uiso calc PR 0.50 A 1
Se Se3B 0.14874(15) 0.3380(2) 0.52023(15) 0.0452(6) Uani d PDU 0.50 A 2
C C21B 0.1398(4) 0.1869(5) 0.5340(4) 0.034(2) Uani d PDU 0.50 A 2
C C22B 0.0823(4) 0.1404(6) 0.5287(4) 0.039(2) Uani d PDU 0.50 A 2
H H22B 0.0465 0.1849 0.5196 0.047 Uiso calc PR 0.50 A 2
C C23B 0.0758(4) 0.0299(6) 0.5365(4) 0.048(2) Uani d PDU 0.50 A 2
H H23B 0.0366 0.0005 0.5327 0.057 Uiso calc PR 0.50 A 2
C C24B 0.1294(5) -0.0345(6) 0.5500(4) 0.055(2) Uani d PDU 0.50 A 2
H H24B 0.1259 -0.1085 0.5553 0.066 Uiso calc PR 0.50 A 2
C C25B 0.1886(5) 0.0073(7) 0.5559(5) 0.050(2) Uani d PDU 0.50 A 2
H H25B 0.2242 -0.0375 0.5650 0.059 Uiso calc PR 0.50 A 2
C C26B 0.1928(4) 0.1183(7) 0.5477(4) 0.046(2) Uani d PDU 0.50 A 2
H H26B 0.2319 0.1475 0.5515 0.055 Uiso calc PR 0.50 A 2
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'
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'
Yb Yb -0.3850 5.5486 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O2 Yb1 O2 . 2 78.1(2)
O2 Yb1 O3 . . 106.50(14)
O2 Yb1 O3 2 . 160.44(15)
O2 Yb1 O3 . 2 160.44(15)
O2 Yb1 O3 2 2 106.50(14)
O3 Yb1 O3 . 2 75.68(18)
O2 Yb1 O1 . . 65.21(14)
O2 Yb1 O1 2 . 90.22(13)
O3 Yb1 O1 . . 75.25(13)
O3 Yb1 O1 2 . 132.63(13)
O2 Yb1 O1 . 2 90.22(13)
O2 Yb1 O1 2 2 65.21(14)
O3 Yb1 O1 . 2 132.63(13)
O3 Yb1 O1 2 2 75.25(13)
O1 Yb1 O1 . 2 148.96(18)
O2 Yb1 O4 . 2 132.16(15)
O2 Yb1 O4 2 2 73.67(16)
O3 Yb1 O4 . 2 90.09(13)
O3 Yb1 O4 2 2 66.53(12)
O1 Yb1 O4 . 2 76.96(13)
O1 Yb1 O4 2 2 111.10(13)
O2 Yb1 O4 . . 73.66(16)
O2 Yb1 O4 2 . 132.16(15)
O3 Yb1 O4 . . 66.53(12)
O3 Yb1 O4 2 . 90.09(13)
O1 Yb1 O4 . . 111.10(13)
O1 Yb1 O4 2 . 76.96(13)
O4 Yb1 O4 2 . 150.91(18)
C2 O1 C1 . . 110.5(4)
C2 O1 Yb1 . . 113.8(4)
C1 O1 Yb1 . . 125.1(3)
C4A O2 C3 . . 103.0(8)
C3 O2 C4B . . 116.8(10)
C4A O2 Yb1 . . 122.9(8)
C3 O2 Yb1 . . 120.1(4)
C4B O2 Yb1 . . 121.4(10)
C5 O3 C6 . . 112.1(4)
C5 O3 Yb1 . . 125.5(4)
C6 O3 Yb1 . . 118.9(3)
C8 O4 C7 . . 108.0(5)
C8 O4 Yb1 . . 125.9(5)
C7 O4 Yb1 . . 108.5(3)
O1 C1 H1A . . 109.5
O1 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
O1 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
O1 C2 C3 . . 110.5(5)
O1 C2 H2A . . 109.6
C3 C2 H2A . . 109.6
O1 C2 H2B . . 109.6
C3 C2 H2B . . 109.6
H2A C2 H2B . . 108.1
O2 C3 C2 . . 110.3(5)
O2 C3 H3A . . 109.6
C2 C3 H3A . . 109.6
O2 C3 H3B . . 109.6
C2 C3 H3B . . 109.6
H3A C3 H3B . . 108.1
O2 C4A H4A . . 109.5
O2 C4A H4B . . 109.5
H4A C4A H4B . . 109.5
O2 C4A H4C . . 109.5
H4A C4A H4C . . 109.5
H4B C4A H4C . . 109.5
O2 C4B H4D . . 109.5
O2 C4B H4E . . 109.5
H4D C4B H4E . . 109.5
O2 C4B H4F . . 109.5
H4D C4B H4F . . 109.5
H4E C4B H4F . . 109.5
O3 C5 H5A . . 109.5
O3 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
O3 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
O3 C6 C7 . . 110.9(5)
O3 C6 H6A . . 109.5
C7 C6 H6A . . 109.5
O3 C6 H6B . . 109.5
C7 C6 H6B . . 109.5
H6A C6 H6B . . 108.0
O4 C7 C6 . . 110.5(5)
O4 C7 H7A . . 109.6
C6 C7 H7A . . 109.6
O4 C7 H7B . . 109.6
C6 C7 H7B . . 109.6
H7A C7 H7B . . 108.1
O4 C8 H8A . . 109.5
O4 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
O4 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
Se3B Hg1 Se1 . . 119.81(7)
Se3B Hg1 Se3A . . 10.79(6)
Se1 Hg1 Se3A . . 126.67(7)
Se3B Hg1 Se2 . . 109.62(8)
Se1 Hg1 Se2 . . 117.211(17)
Se3A Hg1 Se2 . . 108.91(8)
Se3B Hg1 Se2 . 5_566 105.78(5)
Se1 Hg1 Se2 . 5_566 106.512(17)
Se3A Hg1 Se2 . 5_566 95.21(4)
Se2 Hg1 Se2 . 5_566 93.839(14)
C9 Se1 Hg1 . . 102.10(15)
C15 Se2 Hg1 . . 106.31(13)
C15 Se2 Hg1 . 5_566 102.62(12)
Hg1 Se2 Hg1 . 5_566 86.163(14)
C10 C9 C14 . . 117.9(5)
C10 C9 Se1 . . 119.0(4)
C14 C9 Se1 . . 123.1(4)
C9 C10 C11 . . 121.7(5)
C9 C10 H10 . . 119.1
C11 C10 H10 . . 119.1
C12 C11 C10 . . 120.3(5)
C12 C11 H11 . . 119.9
C10 C11 H11 . . 119.9
C11 C12 C13 . . 119.0(5)
C11 C12 H12 . . 120.5
C13 C12 H12 . . 120.5
C12 C13 C14 . . 120.8(5)
C12 C13 H13 . . 119.6
C14 C13 H13 . . 119.6
C9 C14 C13 . . 120.3(6)
C9 C14 H14 . . 119.9
C13 C14 H14 . . 119.9
C16 C15 C20 . . 117.8(4)
C16 C15 Se2 . . 118.6(3)
C20 C15 Se2 . . 123.5(3)
C15 C16 C17 . . 120.6(5)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C18 C17 C16 . . 120.8(5)
C18 C17 H17 . . 119.6
C16 C17 H17 . . 119.6
C17 C18 C19 . . 119.3(4)
C17 C18 H18 . . 120.3
C19 C18 H18 . . 120.3
C20 C19 C18 . . 120.2(5)
C20 C19 H19 . . 119.9
C18 C19 H19 . . 119.9
C19 C20 C15 . . 121.3(4)
C19 C20 H20 . . 119.4
C15 C20 H20 . . 119.4
C21A Se3A Hg1 . . 98.4(2)
C22A C21A C26A . . 117.2(6)
C22A C21A Se3A . . 123.5(5)
C26A C21A Se3A . . 119.2(5)
C21A C22A C23A . . 122.9(6)
C21A C22A H22A . . 118.5
C23A C22A H22A . . 118.5
C24A C23A C22A . . 118.0(7)
C24A C23A H23A . . 121.0
C22A C23A H23A . . 121.0
C23A C24A C25A . . 121.7(7)
C23A C24A H24A . . 119.1
C25A C24A H24A . . 119.1
C26A C25A C24A . . 118.3(7)
C26A C25A H25A . . 120.9
C24A C25A H25A . . 120.9
C25A C26A C21A . . 121.9(6)
C25A C26A H26A . . 119.1
C21A C26A H26A . . 119.1
C21B Se3B Hg1 . . 103.0(3)
C22B C21B C26B . . 117.4(6)
C22B C21B Se3B . . 123.2(5)
C26B C21B Se3B . . 119.3(6)
C21B C22B C23B . . 122.7(7)
C21B C22B H22B . . 118.6
C23B C22B H22B . . 118.6
C24B C23B C22B . . 117.7(7)
C24B C23B H23B . . 121.2
C22B C23B H23B . . 121.2
C23B C24B C25B . . 122.3(7)
C23B C24B H24B . . 118.8
C25B C24B H24B . . 118.8
C26B C25B C24B . . 118.0(7)
C26B C25B H25B . . 121.0
C24B C25B H25B . . 121.0
C25B C26B C21B . . 121.9(7)
C25B C26B H26B . . 119.1
C21B C26B H26B . . 119.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 O2 . 2.469(4) y
Yb1 O2 2 2.469(4) y
Yb1 O3 . 2.489(3) y
Yb1 O3 2 2.489(3) y
Yb1 O1 . 2.534(4) y
Yb1 O1 2 2.534(4) y
Yb1 O4 2 2.554(4) y
Yb1 O4 . 2.555(4) y
O1 C2 . 1.430(7) ?
O1 C1 . 1.439(7) ?
O2 C4A . 1.427(8) ?
O2 C3 . 1.445(7) ?
O2 C4B . 1.459(9) ?
O3 C5 . 1.407(7) ?
O3 C6 . 1.407(7) ?
O4 C8 . 1.410(7) ?
O4 C7 . 1.447(7) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.462(9) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4A H4A . 0.9600 ?
C4A H4B . 0.9600 ?
C4A H4C . 0.9600 ?
C4B H4D . 0.9600 ?
C4B H4E . 0.9600 ?
C4B H4F . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 C7 . 1.506(8) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
Hg1 Se3B . 2.544(3) y
Hg1 Se1 . 2.5683(7) y
Hg1 Se3A . 2.635(3) y
Hg1 Se2 . 2.6747(6) y
Hg1 Se2 5_566 2.8667(6) y
Se1 C9 . 1.914(5) ?
Se2 C15 . 1.917(4) ?
C9 C10 . 1.372(7) ?
C9 C14 . 1.381(7) ?
C10 C11 . 1.374(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.360(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.375(8) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.382(8) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.383(6) ?
C15 C20 . 1.392(6) ?
C16 C17 . 1.383(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.368(7) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.378(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.372(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
Se3A C21A . 1.917(5) ?
C21A C22A . 1.384(6) ?
C21A C26A . 1.396(6) ?
C22A C23A . 1.392(6) ?
C22A H22A . 0.9300 ?
C23A C24A . 1.377(6) ?
C23A H23A . 0.9300 ?
C24A C25A . 1.396(7) ?
C24A H24A . 0.9300 ?
C25A C26A . 1.392(6) ?
C25A H25A . 0.9300 ?
C26A H26A . 0.9300 ?
Se3B C21B . 1.917(6) ?
C21B C22B . 1.386(6) ?
C21B C26B . 1.396(6) ?
C22B C23B . 1.393(6) ?
C22B H22B . 0.9300 ?
C23B C24B . 1.379(6) ?
C23B H23B . 0.9300 ?
C24B C25B . 1.393(7) ?
C24B H24B . 0.9300 ?
C25B C26B . 1.392(7) ?
C25B H25B . 0.9300 ?
C26B H26B . 0.9300 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 Yb1 O1 C2 . . -24.1(4)
O2 Yb1 O1 C2 2 . -100.9(4)
O3 Yb1 O1 C2 . . 92.3(4)
O3 Yb1 O1 C2 2 . 146.2(4)
O1 Yb1 O1 C2 2 . -64.7(4)
O4 Yb1 O1 C2 2 . -174.1(4)
O4 Yb1 O1 C2 . . 35.2(4)
O2 Yb1 O1 C1 . . -165.2(5)
O2 Yb1 O1 C1 2 . 118.0(5)
O3 Yb1 O1 C1 . . -48.7(4)
O3 Yb1 O1 C1 2 . 5.1(5)
O1 Yb1 O1 C1 2 . 154.2(5)
O4 Yb1 O1 C1 2 . 44.9(4)
O4 Yb1 O1 C1 . . -105.9(4)
O2 Yb1 O2 C4A 2 . -39.6(8)
O3 Yb1 O2 C4A . . 160.0(9)
O3 Yb1 O2 C4A 2 . 66.4(10)
O1 Yb1 O2 C4A . . -135.4(9)
O1 Yb1 O2 C4A 2 . 25.0(9)
O4 Yb1 O2 C4A 2 . -94.3(9)
O4 Yb1 O2 C4A . . 101.3(9)
O2 Yb1 O2 C3 2 . 93.7(5)
O3 Yb1 O2 C3 . . -66.7(5)
O3 Yb1 O2 C3 2 . -160.3(5)
O1 Yb1 O2 C3 . . -2.2(5)
O1 Yb1 O2 C3 2 . 158.2(5)
O4 Yb1 O2 C3 2 . 39.0(5)
O4 Yb1 O2 C3 . . -125.4(5)
O2 Yb1 O2 C4B 2 . -71.0(9)
O3 Yb1 O2 C4B . . 128.6(9)
O3 Yb1 O2 C4B 2 . 35.0(10)
O1 Yb1 O2 C4B . . -166.9(9)
O1 Yb1 O2 C4B 2 . -6.5(9)
O4 Yb1 O2 C4B 2 . -125.7(9)
O4 Yb1 O2 C4B . . 69.9(9)
O2 Yb1 O3 C5 . . 143.0(5)
O2 Yb1 O3 C5 2 . 41.9(7)
O3 Yb1 O3 C5 2 . -57.2(4)
O1 Yb1 O3 C5 . . 85.0(5)
O1 Yb1 O3 C5 2 . -110.9(5)
O4 Yb1 O3 C5 2 . 8.5(5)
O4 Yb1 O3 C5 . . -153.6(5)
O2 Yb1 O3 C6 . . -59.5(4)
O2 Yb1 O3 C6 2 . -160.6(5)
O3 Yb1 O3 C6 2 . 100.4(4)
O1 Yb1 O3 C6 . . -117.4(4)
O1 Yb1 O3 C6 2 . 46.7(5)
O4 Yb1 O3 C6 2 . 166.1(4)
O4 Yb1 O3 C6 . . 3.9(4)
O2 Yb1 O4 C8 . . -43.4(5)
O2 Yb1 O4 C8 2 . 13.0(6)
O3 Yb1 O4 C8 . . -160.1(5)
O3 Yb1 O4 C8 2 . 125.6(5)
O1 Yb1 O4 C8 . . -97.8(5)
O1 Yb1 O4 C8 2 . 50.8(5)
O4 Yb1 O4 C8 2 . 160.9(5)
O2 Yb1 O4 C7 . . 86.7(4)
O2 Yb1 O4 C7 2 . 143.0(3)
O3 Yb1 O4 C7 . . -30.1(3)
O3 Yb1 O4 C7 2 . -104.4(4)
O1 Yb1 O4 C7 . . 32.2(4)
O1 Yb1 O4 C7 2 . -179.2(4)
O4 Yb1 O4 C7 2 . -69.1(3)
C1 O1 C2 C3 . . -165.6(6)
Yb1 O1 C2 C3 . . 47.6(7)
C4A O2 C3 C2 . . 168.1(9)
C4B O2 C3 C2 . . -167.7(10)
Yb1 O2 C3 C2 . . 26.9(8)
O1 C2 C3 O2 . . -48.0(8)
C5 O3 C6 C7 . . -177.5(5)
Yb1 O3 C6 C7 . . 22.1(7)
C8 O4 C7 C6 . . -166.9(6)
Yb1 O4 C7 C6 . . 53.8(6)
O3 C6 C7 O4 . . -51.4(7)
Se3B Hg1 Se1 C9 . . 66.62(17)
Se3A Hg1 Se1 C9 . . 56.65(17)
Se2 Hg1 Se1 C9 . . -156.51(15)
Se2 Hg1 Se1 C9 5_566 . -53.16(15)
Se3B Hg1 Se2 C15 . . 149.70(14)
Se1 Hg1 Se2 C15 . . 8.74(13)
Se3A Hg1 Se2 C15 . . 161.11(13)
Se2 Hg1 Se2 C15 5_566 . -102.04(13)
Se3B Hg1 Se2 Hg1 . 5_566 -108.26(5)
Se1 Hg1 Se2 Hg1 . 5_566 110.779(18)
Se3A Hg1 Se2 Hg1 . 5_566 -96.85(4)
Se2 Hg1 Se2 Hg1 5_566 5_566 0.0
Hg1 Se1 C9 C10 . . 171.1(4)
Hg1 Se1 C9 C14 . . -8.3(5)
C14 C9 C10 C11 . . 2.4(8)
Se1 C9 C10 C11 . . -177.0(4)
C9 C10 C11 C12 . . -0.2(9)
C10 C11 C12 C13 . . -2.1(9)
C11 C12 C13 C14 . . 2.1(10)
C10 C9 C14 C13 . . -2.4(9)
Se1 C9 C14 C13 . . 177.1(5)
C12 C13 C14 C9 . . 0.1(10)
Hg1 Se2 C15 C16 . . -163.3(3)
Hg1 Se2 C15 C16 5_566 . 107.0(3)
Hg1 Se2 C15 C20 . . 13.8(4)
Hg1 Se2 C15 C20 5_566 . -75.9(4)
C20 C15 C16 C17 . . 0.4(7)
Se2 C15 C16 C17 . . 177.7(4)
C15 C16 C17 C18 . . -2.2(8)
C16 C17 C18 C19 . . 2.2(8)
C17 C18 C19 C20 . . -0.5(8)
C18 C19 C20 C15 . . -1.3(7)
C16 C15 C20 C19 . . 1.3(7)
Se2 C15 C20 C19 . . -175.8(4)
Se3B Hg1 Se3A C21A . . 16.5(7)
Se1 Hg1 Se3A C21A . . 70.0(3)
Se2 Hg1 Se3A C21A . . -79.1(3)
Se2 Hg1 Se3A C21A 5_566 . -175.0(3)
Hg1 Se3A C21A C22A . . 35.3(5)
Hg1 Se3A C21A C26A . . -148.2(4)
C26A C21A C22A C23A . . 0.00(3)
Se3A C21A C22A C23A . . 176.6(6)
C21A C22A C23A C24A . . 0.00(3)
C22A C23A C24A C25A . . 0.00(7)
C23A C24A C25A C26A . . -0.01(9)
C24A C25A C26A C21A . . 0.01(9)
C22A C21A C26A C25A . . -0.01(7)
Se3A C21A C26A C25A . . -176.8(6)
Se1 Hg1 Se3B C21B . . 77.9(3)
Se3A Hg1 Se3B C21B . . -150.0(10)
Se2 Hg1 Se3B C21B . . -61.9(3)
Se2 Hg1 Se3B C21B 5_566 . -162.0(3)
Hg1 Se3B C21B C22B . . 34.0(5)
Hg1 Se3B C21B C26B . . -148.4(4)
C26B C21B C22B C23B . . 0.00(3)
Se3B C21B C22B C23B . . 177.6(7)
C21B C22B C23B C24B . . 0.00(3)
C22B C23B C24B C25B . . 0.00(7)
C23B C24B C25B C26B . . 0.00(9)
C24B C25B C26B C21B . . 0.01(9)
C22B C21B C26B C25B . . -0.01(7)
Se3B C21B C26B C25B . . -177.7(6)
