#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:13:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178890 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/19/4111960.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_4111960
loop_
_publ_author_name
'Anna Kornienko'
'Santanu Banerjee'
'G. Ajith Kumar'
'Richard E. Riman'
'Thomas J. Emge'
'John G. Brennan'
_publ_section_title
;
 Heterometallic Chalcogenido Clusters Containing Lanthanides and Main
 Group Metals: Emissive Precursors to Ternary Solid-State Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14008
_journal_page_last               14014
_journal_paper_doi               10.1021/ja0534708
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C64 H60 Hg2 N8 Se10.08 Yb4'
_chemical_formula_weight         2830.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 111.849(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9070(6)
_cell_length_b                   17.5001(8)
_cell_length_c                   16.9594(8)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.31
_cell_measurement_theta_min      2.33
_cell_volume                     3555.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD diffractometer'
_diffrn_measurement_method       'omege and phi 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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35967
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.713
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_description       needle
_exptl_crystal_F_000             2565
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.248
_refine_ls_extinction_coef       0.00003(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         8822
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                6548
_reflns_number_total             8822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0534708si20050526_052750.cif
_cod_data_source_block           yb4hg2se6m
_cod_database_code               4111960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.44370(3) 0.820379(17) -0.02168(2) 0.02336(9) Uani 1 1 d . . .
Yb1 Yb 0.39769(3) 1.010787(19) 0.05850(2) 0.01797(9) Uani 1 1 d . . .
Yb2 Yb 0.28284(3) 0.937545(19) -0.17863(2) 0.01941(9) Uani 1 1 d . . .
Se1 Se 0.25548(6) 0.89516(4) -0.03217(5) 0.02097(18) Uani 1 1 d . A .
Se2 Se 0.59850(6) 0.93306(4) 0.09439(5) 0.01816(16) Uani 1 1 d . . .
Se3 Se 0.48571(6) 0.86312(4) -0.15168(5) 0.02031(17) Uani 1 1 d . . .
N1 N 0.3920(5) 0.9599(4) 0.1921(4) 0.0195(14) Uani 1 1 d . . .
C1 C 0.3996(7) 0.8853(5) 0.2057(6) 0.0269(19) Uani 1 1 d . . .
H1 H 0.3994 0.8524 0.1611 0.032 Uiso 1 1 calc R . .
C2 C 0.4077(8) 0.8533(5) 0.2824(7) 0.039(2) Uani 1 1 d . . .
H2 H 0.4114 0.7994 0.2893 0.047 Uiso 1 1 calc R . .
C3 C 0.4106(8) 0.8997(6) 0.3483(6) 0.037(2) Uani 1 1 d . . .
H3 H 0.4180 0.8788 0.4018 0.044 Uiso 1 1 calc R . .
C4 C 0.4023(8) 0.9780(6) 0.3346(6) 0.038(2) Uani 1 1 d . . .
H4 H 0.4023 1.0124 0.3780 0.046 Uiso 1 1 calc R . .
C5 C 0.3940(7) 1.0042(5) 0.2556(6) 0.032(2) Uani 1 1 d . . .
H5 H 0.3893 1.0578 0.2463 0.039 Uiso 1 1 calc R . .
N2 N 0.2304(5) 1.0787(4) 0.0496(4) 0.0225(15) Uani 1 1 d . . .
C6 C 0.1504(6) 1.0447(5) 0.0702(6) 0.031(2) Uani 1 1 d . . .
H6 H 0.1642 0.9948 0.0938 0.037 Uiso 1 1 calc R . .
C7 C 0.0494(7) 1.0785(6) 0.0589(6) 0.036(2) Uani 1 1 d . . .
H7 H -0.0035 1.0527 0.0761 0.043 Uiso 1 1 calc R . .
C8 C 0.0262(7) 1.1484(5) 0.0234(6) 0.034(2) Uani 1 1 d . . .
H8 H -0.0437 1.1720 0.0141 0.041 Uiso 1 1 calc R . .
C9 C 0.1057(7) 1.1854(6) 0.0008(6) 0.036(2) Uani 1 1 d . . .
H9 H 0.0914 1.2347 -0.0243 0.043 Uiso 1 1 calc R . .
C10 C 0.2071(7) 1.1490(5) 0.0156(6) 0.032(2) Uani 1 1 d . . .
H10 H 0.2621 1.1750 0.0010 0.038 Uiso 1 1 calc R . .
N3 N 0.1064(5) 1.0131(4) -0.2148(4) 0.0231(15) Uani 1 1 d . A .
C11 C 0.1020(7) 1.0865(5) -0.1980(6) 0.032(2) Uani 1 1 d . . .
H11 H 0.1699 1.1145 -0.1785 0.038 Uiso 1 1 calc R A .
C12 C 0.0034(7) 1.1258(5) -0.2070(6) 0.039(2) Uani 1 1 d . A .
H12 H 0.0047 1.1787 -0.1938 0.046 Uiso 1 1 calc R . .
C13 C -0.0946(8) 1.0857(6) -0.2355(7) 0.040(2) Uani 1 1 d . . .
H13 H -0.1630 1.1100 -0.2415 0.048 Uiso 1 1 calc R A .
C14 C -0.0925(8) 1.0096(6) -0.2553(7) 0.041(3) Uani 1 1 d . A .
H14 H -0.1598 0.9810 -0.2765 0.049 Uiso 1 1 calc R . .
C15 C 0.0074(7) 0.9756(5) -0.2442(6) 0.033(2) Uani 1 1 d . . .
H15 H 0.0074 0.9229 -0.2578 0.039 Uiso 1 1 calc R A .
N4 N 0.2936(5) 0.9960(4) -0.3063(5) 0.0278(17) Uani 1 1 d . A .
C16 C 0.2768(8) 1.0690(5) -0.3265(6) 0.036(2) Uani 1 1 d . . .
H16 H 0.2652 1.1034 -0.2872 0.043 Uiso 1 1 calc R A .
C17 C 0.2758(10) 1.0967(6) -0.4022(7) 0.051(3) Uani 1 1 d . A .
H17 H 0.2647 1.1497 -0.4141 0.062 Uiso 1 1 calc R . .
C18 C 0.2906(9) 1.0484(6) -0.4612(7) 0.048(3) Uani 1 1 d . . .
H18 H 0.2854 1.0666 -0.5153 0.058 Uiso 1 1 calc R A .
C19 C 0.3128(8) 0.9735(5) -0.4393(6) 0.039(2) Uani 1 1 d . A .
H19 H 0.3266 0.9386 -0.4772 0.046 Uiso 1 1 calc R . .
C20 C 0.3150(7) 0.9492(5) -0.3612(6) 0.0275(19) Uani 1 1 d . . .
H20 H 0.3323 0.8972 -0.3457 0.033 Uiso 1 1 calc R A .
Se4 Se 0.16023(7) 0.81032(5) -0.26674(8) 0.0275(3) Uani 0.961(3) 1 d P A 1
C21 C 0.1213(7) 0.8299(5) -0.3860(6) 0.029(2) Uani 0.961(3) 1 d P A 1
C22 C 0.0445(8) 0.8857(6) -0.4296(7) 0.036(2) Uani 0.961(3) 1 d P A 1
H22 H 0.0099 0.9154 -0.3995 0.043 Uiso 0.961(3) 1 calc PR A 1
C23 C 0.0172(12) 0.8992(9) -0.5143(9) 0.052(4) Uani 0.961(3) 1 d P A 1
H23 H -0.0375 0.9365 -0.5425 0.063 Uiso 0.961(3) 1 calc PR A 1
C24 C 0.0693(12) 0.8586(7) -0.5591(9) 0.062(4) Uani 0.961(3) 1 d P A 1
H24 H 0.0513 0.8685 -0.6178 0.075 Uiso 0.961(3) 1 calc PR A 1
C25 C 0.1472(11) 0.8039(7) -0.5186(9) 0.053(4) Uani 0.961(3) 1 d P A 1
H25 H 0.1831 0.7758 -0.5491 0.063 Uiso 0.961(3) 1 calc PR A 1
C26 C 0.1732(9) 0.7900(6) -0.4324(8) 0.041(3) Uani 0.961(3) 1 d P A 1
H26 H 0.2276 0.7524 -0.4046 0.049 Uiso 0.961(3) 1 calc PR A 1
Se4B Se 0.1712(16) 0.7968(12) -0.2206(17) 0.013(5) Uiso 0.039(3) 1 d P A 2
Se6B Se 0.2207(19) 0.7560(14) -0.3333(15) 0.031(7) Uiso 0.039(3) 1 d PD A 2
C21B C 0.146(10) 0.804(7) -0.427(12) 0.050 Uiso 0.039(3) 1 d PGD A 2
C22B C 0.065(19) 0.857(13) -0.430(15) 0.050 Uiso 0.039(3) 1 d PGD A 2
H22B H 0.0501 0.8672 -0.3798 0.060 Uiso 0.039(3) 1 calc PR A 2
C23B C 0.01(2) 0.895(16) -0.505(17) 0.050 Uiso 0.039(3) 1 d PGD A 2
H23B H -0.0500 0.9317 -0.5061 0.060 Uiso 0.039(3) 1 calc PR A 2
C24B C 0.027(18) 0.881(13) -0.578(15) 0.050 Uiso 0.039(3) 1 d PGD A 2
H24B H -0.0135 0.9069 -0.6289 0.060 Uiso 0.039(3) 1 calc PR A 2
C25B C 0.108(19) 0.828(14) -0.575(12) 0.050 Uiso 0.039(3) 1 d PGD A 2
H25B H 0.1232 0.8176 -0.6252 0.060 Uiso 0.039(3) 1 calc PR A 2
C26B C 0.168(16) 0.789(12) -0.500(11) 0.050 Uiso 0.039(3) 1 d PGD A 2
H26B H 0.2233 0.7531 -0.4989 0.060 Uiso 0.039(3) 1 calc PR A 2
Se5 Se 0.47009(8) 0.70664(5) 0.07471(6) 0.0343(2) Uani 1 1 d . . .
C27 C 0.6266(7) 0.7120(4) 0.1410(6) 0.0252(19) Uani 1 1 d . . .
C28 C 0.7088(8) 0.6986(5) 0.1072(6) 0.036(2) Uani 1 1 d . . .
H28 H 0.6872 0.6909 0.0478 0.044 Uiso 1 1 calc R . .
C29 C 0.8195(9) 0.6964(6) 0.1580(8) 0.048(3) Uani 1 1 d . . .
H29 H 0.8735 0.6850 0.1340 0.058 Uiso 1 1 calc R . .
C30 C 0.8524(8) 0.7105(5) 0.2424(7) 0.042(3) Uani 1 1 d . . .
H30 H 0.9295 0.7107 0.2772 0.050 Uiso 1 1 calc R . .
C31 C 0.7737(8) 0.7246(6) 0.2777(7) 0.043(3) Uani 1 1 d . . .
H31 H 0.7965 0.7334 0.3371 0.051 Uiso 1 1 calc R . .
C32 C 0.6616(7) 0.7259(5) 0.2268(6) 0.033(2) Uani 1 1 d . . .
H32 H 0.6080 0.7365 0.2514 0.040 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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se5 Hg1 Se3 140.05(3) . .
Se5 Hg1 Se1 109.05(3) . .
Se3 Hg1 Se1 105.88(3) . .
Se5 Hg1 Se2 101.51(3) . .
Se3 Hg1 Se2 94.05(2) . .
Se1 Hg1 Se2 95.08(2) . .
Se5 Hg1 Yb1 140.84(2) . 3_675
Se3 Hg1 Yb1 47.931(19) . 3_675
Se1 Hg1 Yb1 98.012(19) . 3_675
Se2 Hg1 Yb1 47.004(17) . 3_675
N2 Yb1 N1 84.5(2) . .
N2 Yb1 Se1 86.16(16) . .
N1 Yb1 Se1 90.33(15) . .
N2 Yb1 Se2 171.61(16) . .
N1 Yb1 Se2 88.06(14) . .
Se1 Yb1 Se2 97.73(2) . .
N2 Yb1 Se2 95.33(16) . 3_675
N1 Yb1 Se2 179.10(15) . 3_675
Se1 Yb1 Se2 88.78(3) . 3_675
Se2 Yb1 Se2 92.19(2) . 3_675
N2 Yb1 Se3 85.86(16) . 3_675
N1 Yb1 Se3 87.70(15) . 3_675
Se1 Yb1 Se3 171.93(2) . 3_675
Se2 Yb1 Se3 90.03(2) . 3_675
Se2 Yb1 Se3 93.16(2) 3_675 3_675
N2 Yb1 Hg1 97.54(16) . 3_675
N1 Yb1 Hg1 129.74(15) . 3_675
Se1 Yb1 Hg1 139.91(2) . 3_675
Se2 Yb1 Hg1 84.299(18) . 3_675
Se2 Yb1 Hg1 51.148(17) 3_675 3_675
Se3 Yb1 Hg1 42.875(18) 3_675 3_675
N2 Yb1 Yb1 141.24(16) . 3_675
N1 Yb1 Yb1 134.19(14) . 3_675
Se1 Yb1 Yb1 94.67(2) . 3_675
Se2 Yb1 Yb1 46.138(18) . 3_675
Se2 Yb1 Yb1 46.055(17) 3_675 3_675
Se3 Yb1 Yb1 92.305(19) 3_675 3_675
Hg1 Yb1 Yb1 58.386(10) 3_675 3_675
N2 Yb1 Yb2 130.78(16) . 3_675
N1 Yb1 Yb2 89.50(14) . 3_675
Se1 Yb1 Yb2 142.808(19) . 3_675
Se2 Yb1 Yb2 45.098(17) . 3_675
Se2 Yb1 Yb2 91.290(18) 3_675 3_675
Se3 Yb1 Yb2 45.044(16) 3_675 3_675
Hg1 Yb1 Yb2 51.860(8) 3_675 3_675
Yb1 Yb1 Yb2 60.504(10) 3_675 3_675
N4 Yb2 N3 84.8(2) . .
N4 Yb2 Se1 170.31(17) . .
N3 Yb2 Se1 87.28(16) . .
N4 Yb2 Se3 88.92(16) . .
N3 Yb2 Se3 173.51(16) . .
Se1 Yb2 Se3 98.86(3) . .
N4 Yb2 Se2 85.03(16) . 3_675
N3 Yb2 Se2 88.45(16) . 3_675
Se1 Yb2 Se2 89.26(3) . 3_675
Se3 Yb2 Se2 89.55(2) . 3_675
N4 Yb2 Se4B 109.6(6) . .
N3 Yb2 Se4B 93.8(4) . .
Se1 Yb2 Se4B 76.4(5) . .
Se3 Yb2 Se4B 89.7(4) . .
Se2 Yb2 Se4B 165.4(6) 3_675 .
N4 Yb2 Se4 93.82(16) . .
N3 Yb2 Se4 90.41(16) . .
Se1 Yb2 Se4 91.74(3) . .
Se3 Yb2 Se4 91.46(3) . .
Se2 Yb2 Se4 178.45(3) 3_675 .
Se4B Yb2 Se4 15.9(5) . .
N4 Yb2 Yb1 88.21(15) . 3_675
N3 Yb2 Yb1 133.05(16) . 3_675
Se1 Yb2 Yb1 93.223(19) . 3_675
Se3 Yb2 Yb1 45.007(17) . 3_675
Se2 Yb2 Yb1 44.656(16) 3_675 3_675
Se4B Yb2 Yb1 131.9(4) . 3_675
Se4 Yb2 Yb1 136.42(2) . 3_675
Hg1 Se1 Yb2 77.00(2) . .
Hg1 Se1 Yb1 85.63(2) . .
Yb2 Se1 Yb1 91.32(2) . .
Yb1 Se2 Yb1 87.81(2) . 3_675
Yb1 Se2 Yb2 90.25(2) . 3_675
Yb1 Se2 Yb2 89.65(2) 3_675 3_675
Yb1 Se2 Hg1 80.66(2) . .
Yb1 Se2 Hg1 81.85(2) 3_675 .
Yb2 Se2 Hg1 167.74(3) 3_675 .
Hg1 Se3 Yb1 89.19(3) . 3_675
Hg1 Se3 Yb2 78.04(2) . .
Yb1 Se3 Yb2 89.95(2) 3_675 .
C5 N1 C1 117.3(8) . .
C5 N1 Yb1 122.7(6) . .
C1 N1 Yb1 119.5(6) . .
N1 C1 C2 122.6(9) . .
C3 C2 C1 119.8(9) . .
C2 C3 C4 118.1(9) . .
C5 C4 C3 117.6(9) . .
N1 C5 C4 124.5(9) . .
C10 N2 C6 116.4(7) . .
C10 N2 Yb1 121.9(5) . .
C6 N2 Yb1 121.3(6) . .
N2 C6 C7 123.5(9) . .
C8 C7 C6 119.5(9) . .
C7 C8 C9 119.0(8) . .
C8 C9 C10 118.8(9) . .
N2 C10 C9 122.8(9) . .
C11 N3 C15 116.1(7) . .
C11 N3 Yb2 124.7(5) . .
C15 N3 Yb2 118.8(5) . .
N3 C11 C12 124.3(8) . .
C13 C12 C11 117.9(9) . .
C12 C13 C14 118.9(9) . .
C15 C14 C13 119.4(9) . .
N3 C15 C14 123.4(8) . .
C16 N4 C20 117.8(8) . .
C16 N4 Yb2 125.3(6) . .
C20 N4 Yb2 117.0(6) . .
N4 C16 C17 122.0(9) . .
C16 C17 C18 120.6(9) . .
C19 C18 C17 117.7(10) . .
C18 C19 C20 119.0(9) . .
N4 C20 C19 122.7(8) . .
C21 Se4 Yb2 107.0(3) . .
C22 C21 C26 116.5(10) . .
C22 C21 Se4 122.7(8) . .
C26 C21 Se4 120.7(8) . .
C23 C22 C21 122.3(11) . .
C22 C23 C24 120.0(12) . .
C25 C24 C23 119.9(12) . .
C24 C25 C26 119.5(12) . .
C25 C26 C21 121.7(11) . .
Se6B Se4B Yb2 101.8(10) . .
C21B Se6B Se4B 112(3) . .
C22B C21B C26B 120.0 . .
C22B C21B Se6B 120.0(4) . .
C26B C21B Se6B 120.0(4) . .
C23B C22B C21B 120.0 . .
C24B C23B C22B 120.00(6) . .
C23B C24B C25B 120.0 . .
C26B C25B C24B 120.00(6) . .
C25B C26B C21B 120.00(9) . .
C27 Se5 Hg1 101.6(2) . .
C32 C27 C28 117.5(8) . .
C32 C27 Se5 119.3(6) . .
C28 C27 Se5 123.1(7) . .
C29 C28 C27 121.4(9) . .
C30 C29 C28 120.2(9) . .
C29 C30 C31 119.9(10) . .
C30 C31 C32 120.0(10) . .
C27 C32 C31 120.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Se5 2.5170(10) .
Hg1 Se3 2.5698(9) .
Hg1 Se1 2.7063(8) .
Hg1 Se2 2.9711(8) .
Hg1 Yb1 3.7765(5) 3_675
Yb1 N2 2.420(6) .
Yb1 N1 2.461(7) .
Yb1 Se1 2.7798(8) .
Yb1 Se2 2.7865(8) .
Yb1 Se2 2.7904(9) 3_675
Yb1 Se3 2.8037(8) 3_675
Yb1 Hg1 3.7764(5) 3_675
Yb1 Yb1 3.8672(7) 3_675
Yb1 Yb2 3.9646(5) 3_675
Yb2 N4 2.444(8) .
Yb2 N3 2.504(6) .
Yb2 Se1 2.7380(9) .
Yb2 Se3 2.8055(8) .
Yb2 Se2 2.8082(8) 3_675
Yb2 Se4B 2.81(2) .
Yb2 Se4 2.8168(9) .
Yb2 Yb1 3.9645(5) 3_675
Se2 Yb1 2.7903(9) 3_675
Se2 Yb2 2.8082(8) 3_675
Se3 Yb1 2.8037(8) 3_675
N1 C5 1.320(11) .
N1 C1 1.322(10) .
C1 C2 1.382(13) .
C2 C3 1.371(14) .
C3 C4 1.388(13) .
C4 C5 1.382(13) .
N2 C10 1.345(11) .
N2 C6 1.346(10) .
C6 C7 1.379(11) .
C7 C8 1.347(13) .
C8 C9 1.383(13) .
C9 C10 1.391(12) .
N3 C11 1.322(11) .
N3 C15 1.356(10) .
C11 C12 1.403(11) .
C12 C13 1.369(13) .
C13 C14 1.376(13) .
C14 C15 1.368(12) .
N4 C16 1.320(11) .
N4 C20 1.344(11) .
C16 C17 1.367(13) .
C17 C18 1.377(14) .
C18 C19 1.362(13) .
C19 C20 1.383(13) .
Se4 C21 1.924(10) .
C21 C22 1.392(13) .
C21 C26 1.396(13) .
C22 C23 1.366(16) .
C23 C24 1.384(19) .
C24 C25 1.372(17) .
C25 C26 1.394(17) .
Se4B Se6B 2.34(3) .
Se6B C21B 1.7(2) .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C23B C24B 1.3900 .
C24B C25B 1.3900 .
C25B C26B 1.3900 .
Se5 C27 1.914(8) .
C27 C32 1.375(12) .
C27 C28 1.401(12) .
C28 C29 1.366(14) .
C29 C30 1.356(15) .
C30 C31 1.380(14) .
C31 C32 1.381(12) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Se5 Hg1 Se1 Yb2 -156.53(3) . .
Se3 Hg1 Se1 Yb2 3.76(3) . .
Se2 Hg1 Se1 Yb2 99.44(2) . .
Yb1 Hg1 Se1 Yb2 52.194(18) 3_675 .
Se5 Hg1 Se1 Yb1 111.10(3) . .
Se3 Hg1 Se1 Yb1 -88.62(3) . .
Se2 Hg1 Se1 Yb1 7.07(2) . .
Yb1 Hg1 Se1 Yb1 -40.18(2) 3_675 .
N4 Yb2 Se1 Hg1 -146.5(9) . .
N3 Yb2 Se1 Hg1 178.73(16) . .
Se3 Yb2 Se1 Hg1 -3.35(2) . .
Se2 Yb2 Se1 Hg1 -92.78(2) 3_675 .
Se4B Yb2 Se1 Hg1 84.1(4) . .
Se4 Yb2 Se1 Hg1 88.40(2) . .
Yb1 Yb2 Se1 Hg1 -48.284(17) 3_675 .
N4 Yb2 Se1 Yb1 -61.3(9) . .
N3 Yb2 Se1 Yb1 -96.06(16) . .
Se3 Yb2 Se1 Yb1 81.86(3) . .
Se2 Yb2 Se1 Yb1 -7.57(2) 3_675 .
Se4B Yb2 Se1 Yb1 169.3(4) . .
Se4 Yb2 Se1 Yb1 173.61(3) . .
Yb1 Yb2 Se1 Yb1 36.93(2) 3_675 .
N2 Yb1 Se1 Hg1 179.90(17) . .
N1 Yb1 Se1 Hg1 -95.66(14) . .
Se2 Yb1 Se1 Hg1 -7.58(3) . .
Se2 Yb1 Se1 Hg1 84.47(2) 3_675 .
Se3 Yb1 Se1 Hg1 -171.50(19) 3_675 .
Hg1 Yb1 Se1 Hg1 82.74(3) 3_675 .
Yb1 Yb1 Se1 Hg1 38.75(2) 3_675 .
Yb2 Yb1 Se1 Hg1 -6.05(4) 3_675 .
N2 Yb1 Se1 Yb2 103.04(17) . .
N1 Yb1 Se1 Yb2 -172.51(14) . .
Se2 Yb1 Se1 Yb2 -84.43(3) . .
Se2 Yb1 Se1 Yb2 7.62(2) 3_675 .
Se3 Yb1 Se1 Yb2 111.7(2) 3_675 .
Hg1 Yb1 Se1 Yb2 5.89(4) 3_675 .
Yb1 Yb1 Se1 Yb2 -38.10(2) 3_675 .
Yb2 Yb1 Se1 Yb2 -82.90(4) 3_675 .
N2 Yb1 Se2 Yb1 -153.7(11) . 3_675
N1 Yb1 Se2 Yb1 179.14(15) . 3_675
Se1 Yb1 Se2 Yb1 89.06(3) . 3_675
Se2 Yb1 Se2 Yb1 0.0 3_675 3_675
Se3 Yb1 Se2 Yb1 -93.17(2) 3_675 3_675
Hg1 Yb1 Se2 Yb1 -50.603(16) 3_675 3_675
Yb2 Yb1 Se2 Yb1 -89.64(2) 3_675 3_675
N2 Yb1 Se2 Yb2 -64.1(11) . 3_675
N1 Yb1 Se2 Yb2 -91.23(15) . 3_675
Se1 Yb1 Se2 Yb2 178.70(2) . 3_675
Se2 Yb1 Se2 Yb2 89.64(2) 3_675 3_675
Se3 Yb1 Se2 Yb2 -3.53(3) 3_675 3_675
Hg1 Yb1 Se2 Yb2 39.035(18) 3_675 3_675
Yb1 Yb1 Se2 Yb2 89.64(2) 3_675 3_675
N2 Yb1 Se2 Hg1 124.2(11) . .
N1 Yb1 Se2 Hg1 97.04(15) . .
Se1 Yb1 Se2 Hg1 6.97(2) . .
Se2 Yb1 Se2 Hg1 -82.10(2) 3_675 .
Se3 Yb1 Se2 Hg1 -175.26(2) 3_675 .
Hg1 Yb1 Se2 Hg1 -132.697(16) 3_675 .
Yb1 Yb1 Se2 Hg1 -82.09(2) 3_675 .
Yb2 Yb1 Se2 Hg1 -171.73(3) 3_675 .
Se5 Hg1 Se2 Yb1 -117.76(3) . .
Se3 Hg1 Se2 Yb1 99.24(2) . .
Se1 Hg1 Se2 Yb1 -7.12(2) . .
Yb1 Hg1 Se2 Yb1 89.10(2) 3_675 .
Se5 Hg1 Se2 Yb1 153.14(3) . 3_675
Se3 Hg1 Se2 Yb1 10.14(2) . 3_675
Se1 Hg1 Se2 Yb1 -96.23(2) . 3_675
Se5 Hg1 Se2 Yb2 -160.38(14) . 3_675
Se3 Hg1 Se2 Yb2 56.62(14) . 3_675
Se1 Hg1 Se2 Yb2 -49.75(15) . 3_675
Yb1 Hg1 Se2 Yb2 46.48(14) 3_675 3_675
Se5 Hg1 Se3 Yb1 -123.31(4) . 3_675
Se1 Hg1 Se3 Yb1 86.47(3) . 3_675
Se2 Hg1 Se3 Yb1 -9.99(2) . 3_675
Se5 Hg1 Se3 Yb2 146.57(4) . .
Se1 Hg1 Se3 Yb2 -3.65(3) . .
Se2 Hg1 Se3 Yb2 -100.10(2) . .
Yb1 Hg1 Se3 Yb2 -90.12(2) 3_675 .
N4 Yb2 Se3 Hg1 177.72(16) . .
N3 Yb2 Se3 Hg1 164.8(14) . .
Se1 Yb2 Se3 Hg1 3.51(3) . .
Se2 Yb2 Se3 Hg1 92.69(2) 3_675 .
Se4B Yb2 Se3 Hg1 -72.7(5) . .
Se4 Yb2 Se3 Hg1 -88.48(3) . .
Yb1 Yb2 Se3 Hg1 89.19(3) 3_675 .
N4 Yb2 Se3 Yb1 88.54(16) . 3_675
N3 Yb2 Se3 Yb1 75.6(14) . 3_675
Se1 Yb2 Se3 Yb1 -85.67(3) . 3_675
Se2 Yb2 Se3 Yb1 3.50(3) 3_675 3_675
Se4B Yb2 Se3 Yb1 -161.9(5) . 3_675
Se4 Yb2 Se3 Yb1 -177.67(3) . 3_675
N2 Yb1 N1 C5 -58.3(6) . .
Se1 Yb1 N1 C5 -144.4(6) . .
Se2 Yb1 N1 C5 117.9(6) . .
Se2 Yb1 N1 C5 -136(10) 3_675 .
Se3 Yb1 N1 C5 27.8(6) 3_675 .
Hg1 Yb1 N1 C5 36.9(7) 3_675 .
Yb1 Yb1 N1 C5 118.7(6) 3_675 .
Yb2 Yb1 N1 C5 72.8(6) 3_675 .
N2 Yb1 N1 C1 129.4(6) . .
Se1 Yb1 N1 C1 43.3(6) . .
Se2 Yb1 N1 C1 -54.5(6) . .
Se2 Yb1 N1 C1 52(10) 3_675 .
Se3 Yb1 N1 C1 -144.6(6) 3_675 .
Hg1 Yb1 N1 C1 -135.4(5) 3_675 .
Yb1 Yb1 N1 C1 -53.6(6) 3_675 .
Yb2 Yb1 N1 C1 -99.6(6) 3_675 .
C5 N1 C1 C2 0.9(12) . .
Yb1 N1 C1 C2 173.6(6) . .
N1 C1 C2 C3 -1.4(14) . .
C1 C2 C3 C4 1.6(14) . .
C2 C3 C4 C5 -1.3(14) . .
C1 N1 C5 C4 -0.6(13) . .
Yb1 N1 C5 C4 -173.1(7) . .
C3 C4 C5 N1 0.9(14) . .
N1 Yb1 N2 C10 145.8(7) . .
Se1 Yb1 N2 C10 -123.5(6) . .
Se2 Yb1 N2 C10 118.5(11) . .
Se2 Yb1 N2 C10 -35.1(6) 3_675 .
Se3 Yb1 N2 C10 57.7(6) 3_675 .
Hg1 Yb1 N2 C10 16.3(6) 3_675 .
Yb1 Yb1 N2 C10 -30.8(8) 3_675 .
Yb2 Yb1 N2 C10 61.2(7) 3_675 .
N1 Yb1 N2 C6 -41.4(6) . .
Se1 Yb1 N2 C6 49.3(6) . .
Se2 Yb1 N2 C6 -68.7(14) . .
Se2 Yb1 N2 C6 137.7(6) 3_675 .
Se3 Yb1 N2 C6 -129.5(6) 3_675 .
Hg1 Yb1 N2 C6 -170.8(6) 3_675 .
Yb1 Yb1 N2 C6 142.0(6) 3_675 .
Yb2 Yb1 N2 C6 -126.0(6) 3_675 .
C10 N2 C6 C7 -0.7(13) . .
Yb1 N2 C6 C7 -173.9(7) . .
N2 C6 C7 C8 1.9(15) . .
C6 C7 C8 C9 -1.4(14) . .
C7 C8 C9 C10 -0.1(14) . .
C6 N2 C10 C9 -0.8(13) . .
Yb1 N2 C10 C9 172.3(7) . .
C8 C9 C10 N2 1.2(14) . .
N4 Yb2 N3 C11 -80.0(7) . .
Se1 Yb2 N3 C11 94.5(7) . .
Se3 Yb2 N3 C11 -67.0(18) . .
Se2 Yb2 N3 C11 5.2(7) 3_675 .
Se4B Yb2 N3 C11 170.7(9) . .
Se4 Yb2 N3 C11 -173.8(7) . .
Yb1 Yb2 N3 C11 2.6(8) 3_675 .
N4 Yb2 N3 C15 108.5(6) . .
Se1 Yb2 N3 C15 -77.0(6) . .
Se3 Yb2 N3 C15 121.5(13) . .
Se2 Yb2 N3 C15 -166.4(6) 3_675 .
Se4B Yb2 N3 C15 -0.9(8) . .
Se4 Yb2 N3 C15 14.7(6) . .
Yb1 Yb2 N3 C15 -168.9(5) 3_675 .
C15 N3 C11 C12 1.4(14) . .
Yb2 N3 C11 C12 -170.3(7) . .
N3 C11 C12 C13 -0.4(16) . .
C11 C12 C13 C14 -1.2(15) . .
C12 C13 C14 C15 1.5(16) . .
C11 N3 C15 C14 -1.0(14) . .
Yb2 N3 C15 C14 171.2(8) . .
C13 C14 C15 N3 -0.4(16) . .
N3 Yb2 N4 C16 45.7(7) . .
Se1 Yb2 N4 C16 10.8(15) . .
Se3 Yb2 N4 C16 -132.9(7) . .
Se2 Yb2 N4 C16 -43.2(7) 3_675 .
Se4B Yb2 N4 C16 137.9(8) . .
Se4 Yb2 N4 C16 135.7(7) . .
Yb1 Yb2 N4 C16 -87.8(7) 3_675 .
N3 Yb2 N4 C20 -132.2(6) . .
Se1 Yb2 N4 C20 -167.0(7) . .
Se3 Yb2 N4 C20 49.3(6) . .
Se2 Yb2 N4 C20 138.9(6) 3_675 .
Se4B Yb2 N4 C20 -40.0(7) . .
Se4 Yb2 N4 C20 -42.1(6) . .
Yb1 Yb2 N4 C20 94.3(6) 3_675 .
C20 N4 C16 C17 3.0(14) . .
Yb2 N4 C16 C17 -174.9(8) . .
N4 C16 C17 C18 1.1(17) . .
C16 C17 C18 C19 -3.9(18) . .
C17 C18 C19 C20 2.6(16) . .
C16 N4 C20 C19 -4.3(13) . .
Yb2 N4 C20 C19 173.7(7) . .
C18 C19 C20 N4 1.5(15) . .
N4 Yb2 Se4 C21 -7.6(3) . .
N3 Yb2 Se4 C21 77.2(3) . .
Se1 Yb2 Se4 C21 164.5(3) . .
Se3 Yb2 Se4 C21 -96.6(3) . .
Se2 Yb2 Se4 C21 34.3(12) 3_675 .
Se4B Yb2 Se4 C21 179.8(15) . .
Yb1 Yb2 Se4 C21 -99.0(3) 3_675 .
Yb2 Se4 C21 C22 -69.5(8) . .
Yb2 Se4 C21 C26 107.9(7) . .
C26 C21 C22 C23 2.5(14) . .
Se4 C21 C22 C23 -179.9(8) . .
C21 C22 C23 C24 -2.3(18) . .
C22 C23 C24 C25 1.0(19) . .
C23 C24 C25 C26 -0.1(18) . .
C24 C25 C26 C21 0.5(18) . .
C22 C21 C26 C25 -1.7(15) . .
Se4 C21 C26 C25 -179.2(9) . .
N4 Yb2 Se4B Se6B 31.5(10) . .
N3 Yb2 Se4B Se6B 117.3(9) . .
Se1 Yb2 Se4B Se6B -156.5(10) . .
Se3 Yb2 Se4B Se6B -57.3(9) . .
Se2 Yb2 Se4B Se6B -144.2(13) 3_675 .
Se4 Yb2 Se4B Se6B 39.3(12) . .
Yb1 Yb2 Se4B Se6B -74.5(12) 3_675 .
Yb2 Se4B Se6B C21B -77(3) . .
Se4B Se6B C21B C22B -3(10) . .
Se4B Se6B C21B C26B 177(10) . .
C26B C21B C22B C23B 0.0 . .
Se6B C21B C22B C23B 180.00(8) . .
C21B C22B C23B C24B 0.00(7) . .
C22B C23B C24B C25B 0.0 . .
C23B C24B C25B C26B 0.00(8) . .
C24B C25B C26B C21B 0.0 . .
C22B C21B C26B C25B 0.0 . .
Se6B C21B C26B C25B 180.00(8) . .
Se3 Hg1 Se5 C27 73.6(3) . .
Se1 Hg1 Se5 C27 -136.8(3) . .
Se2 Hg1 Se5 C27 -37.2(3) . .
Yb1 Hg1 Se5 C27 -5.7(3) 3_675 .
Hg1 Se5 C27 C32 115.0(7) . .
Hg1 Se5 C27 C28 -68.3(7) . .
C32 C27 C28 C29 2.5(14) . .
Se5 C27 C28 C29 -174.2(8) . .
C27 C28 C29 C30 -2.8(16) . .
C28 C29 C30 C31 2.2(16) . .
C29 C30 C31 C32 -1.3(15) . .
C28 C27 C32 C31 -1.6(13) . .
Se5 C27 C32 C31 175.2(7) . .
C30 C31 C32 C27 1.1(15) . .
