#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327898.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_4327898
loop_
_publ_author_name
'Daniel E. Bugaris'
'James A. Ibers'
_publ_section_title
;
 Ba8Hg3U3S18: A Complex Uranium(+4)/Uranium(+5) Sulfide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              661
_journal_page_last               666
_journal_paper_doi               10.1021/ic202161y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba24 Hg9 S54 U9'
_chemical_formula_weight         8974.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_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            1
_cell_length_a                   27.175(9)
_cell_length_b                   27.175(9)
_cell_length_c                   4.225(2)
_cell_measurement_temperature    273(2)
_cell_volume                     2702.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            28910
_diffrn_reflns_theta_full        28.67
_diffrn_reflns_theta_max         28.67
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    35.781
_exptl_crystal_density_diffrn    5.516
_exptl_crystal_F_000             3756
_refine_diff_density_max         2.904
_refine_diff_density_min         -3.737
_refine_diff_density_rms         0.664
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(4)
_refine_ls_extinction_coef       0.00053(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0250P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                4547
_reflns_number_total             4977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202161y_si_002.cif
_cod_data_source_block           Ba3Hg3U3S18
_cod_database_code               4327898
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, x-y, -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
U1 U 0.19899(2) 0.13357(2) 0.0000 0.00855(12) Uani 1 2 d S
U2 U 0.50775(2) 0.36328(2) 0.0000 0.00849(12) Uani 1 2 d S
U3 U 0.19705(2) 0.47434(2) 0.0000 0.00895(12) Uani 1 2 d S
Hg1 Hg 0.00759(3) 0.22989(3) 0.0000 0.01557(14) Uani 1 2 d S
Hg2 Hg 0.32281(3) 0.42724(3) 0.0000 0.01559(13) Uani 1 2 d S
Hg3 Hg 0.46056(3) 0.09133(3) 0.0000 0.01595(14) Uani 1 2 d S
Ba1 Ba 0.33365(4) 0.29748(4) 0.5000 0.01006(18) Uani 1 2 d S
Ba2 Ba 0.35955(4) 0.15021(4) 0.5000 0.01020(18) Uani 1 2 d S
Ba3 Ba 0.03774(4) 0.11191(4) 0.5000 0.01030(18) Uani 1 2 d S
Ba4 Ba 0.47173(4) 0.49194(4) 0.5000 0.01052(19) Uani 1 2 d S
Ba5 Ba 0.36610(4) 0.58651(4) 0.5000 0.01017(18) Uani 1 2 d S
Ba6 Ba 0.03439(4) 0.36783(4) 0.5000 0.00982(18) Uani 1 2 d S
Ba7 Ba 0.56017(4) 0.24485(4) 0.5000 0.01041(19) Uani 1 2 d S
Ba8 Ba 0.16820(4) 0.30777(4) 0.5000 0.01064(18) Uani 1 2 d S
S1 S 0.08997(16) 0.06010(16) 0.0000 0.0105(7) Uani 1 2 d S
S2 S 0.31003(16) 0.20148(16) 0.0000 0.0102(7) Uani 1 2 d S
S3 S 0.21102(16) 0.07508(16) 0.5000 0.0119(7) Uani 1 2 d S
S4 S 0.18862(17) 0.19112(17) 0.5000 0.0124(8) Uani 1 2 d S
S5 S 0.42543(16) 0.38790(16) 0.0000 0.0103(7) Uani 1 2 d S
S6 S 0.59430(17) 0.34660(16) 0.0000 0.0122(8) Uani 1 2 d S
S7 S 0.55853(16) 0.43765(16) 0.5000 0.0128(8) Uani 1 2 d S
S8 S 0.45855(16) 0.29138(16) 0.5000 0.0131(8) Uani 1 2 d S
S9 S 0.12122(16) 0.36573(16) 0.0000 0.0109(7) Uani 1 2 d S
S10 S 0.27301(16) 0.58070(16) 0.0000 0.0117(8) Uani 1 2 d S
S11 S 0.14455(17) 0.49320(17) 0.5000 0.0140(8) Uani 1 2 d S
S12 S 0.25001(16) 0.45468(17) 0.5000 0.0131(8) Uani 1 2 d S
S13 S 0.08344(17) 0.21133(16) 0.0000 0.0125(8) Uani 1 2 d S
S14 S -0.04879(16) 0.27370(16) 0.0000 0.0102(7) Uani 1 2 d S
S15 S 0.26282(16) 0.32792(16) 0.0000 0.0122(7) Uani 1 2 d S
S16 S 0.40017(17) 0.52103(17) 0.0000 0.0120(8) Uani 1 2 d S
S17 S 0.43072(17) -0.00618(17) 0.0000 0.0113(7) Uani 1 2 d S
S18 S 0.46281(16) 0.17913(17) 0.0000 0.0128(8) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
S1 U1 S2 175.98(12) . .
S1 U1 S4 92.03(10) . .
S2 U1 S4 90.51(10) . .
S1 U1 S4 92.03(10) . 1_554
S2 U1 S4 90.51(10) . 1_554
S4 U1 S4 101.62(13) . 1_554
S1 U1 S3 88.60(10) . .
S2 U1 S3 88.82(10) . .
S4 U1 S3 79.23(9) . .
S4 U1 S3 178.92(10) 1_554 .
S1 U1 S3 88.60(10) . 1_554
S2 U1 S3 88.82(10) . 1_554
S4 U1 S3 178.92(10) . 1_554
S4 U1 S3 79.24(9) 1_554 1_554
S3 U1 S3 99.90(13) . 1_554
S6 U2 S5 175.95(12) . .
S6 U2 S8 92.13(10) . .
S5 U2 S8 90.44(10) . .
S6 U2 S8 92.13(10) . 1_554
S5 U2 S8 90.43(10) . 1_554
S8 U2 S8 101.37(13) . 1_554
S6 U2 S7 87.89(10) . 1_554
S5 U2 S7 89.49(10) . 1_554
S8 U2 S7 179.05(10) . 1_554
S8 U2 S7 79.57(9) 1_554 1_554
S6 U2 S7 87.89(10) . .
S5 U2 S7 89.49(10) . .
S8 U2 S7 79.57(9) . .
S8 U2 S7 179.05(10) 1_554 .
S7 U2 S7 99.48(12) 1_554 .
S10 U3 S9 179.00(12) . .
S10 U3 S11 89.44(10) . .
S9 U3 S11 91.20(10) . .
S10 U3 S11 89.44(10) . 1_554
S9 U3 S11 91.20(10) . 1_554
S11 U3 S11 101.03(13) . 1_554
S10 U3 S12 90.82(10) . 1_554
S9 U3 S12 88.54(10) . 1_554
S11 U3 S12 179.49(10) . 1_554
S11 U3 S12 79.41(9) 1_554 1_554
S10 U3 S12 90.82(10) . .
S9 U3 S12 88.54(10) . .
S11 U3 S12 79.41(9) . .
S11 U3 S12 179.49(10) 1_554 .
S12 U3 S12 100.15(13) 1_554 .
S10 U3 Ba6 135.33(6) . .
S9 U3 Ba6 45.41(6) . .
S11 U3 Ba6 46.40(8) . .
S11 U3 Ba6 92.71(8) 1_554 .
S12 U3 Ba6 133.40(8) 1_554 .
S12 U3 Ba6 87.42(8) . .
S10 U3 Ba6 135.33(6) . 1_554
S9 U3 Ba6 45.41(6) . 1_554
S11 U3 Ba6 92.71(8) . 1_554
S11 U3 Ba6 46.40(8) 1_554 1_554
S12 U3 Ba6 87.42(8) 1_554 1_554
S12 U3 Ba6 133.40(8) . 1_554
Ba6 U3 Ba6 57.03(3) . 1_554
S13 Hg1 S14 164.83(13) . .
S13 Hg1 Ba6 115.33(8) . 1_554
S14 Hg1 Ba6 52.71(7) . 1_554
S13 Hg1 Ba6 115.33(8) . .
S14 Hg1 Ba6 52.71(7) . .
Ba6 Hg1 Ba6 63.07(3) 1_554 .
S15 Hg2 S16 166.30(14) . .
S15 Hg2 Ba4 117.44(8) . 1_554
S16 Hg2 Ba4 51.76(7) . 1_554
S15 Hg2 Ba4 117.44(8) . .
S16 Hg2 Ba4 51.76(7) . .
Ba4 Hg2 Ba4 62.02(3) 1_554 .
S17 Hg3 S18 163.92(13) . .
S17 Hg3 Ba6 51.60(7) . 2
S18 Hg3 Ba6 115.81(8) . 2
S17 Hg3 Ba6 51.60(7) . 2_556
S18 Hg3 Ba6 115.81(8) . 2_556
Ba6 Hg3 Ba6 63.17(3) 2 2_556
S2 Ba1 S2 83.80(10) . 1_556
S2 Ba1 S15 82.72(8) . .
S2 Ba1 S15 138.28(10) 1_556 .
S2 Ba1 S15 138.28(10) . 1_556
S2 Ba1 S15 82.72(8) 1_556 1_556
S15 Ba1 S15 81.63(10) . 1_556
S2 Ba1 S5 144.99(10) . 1_556
S2 Ba1 S5 87.26(8) 1_556 1_556
S15 Ba1 S5 124.10(9) . 1_556
S15 Ba1 S5 73.27(9) 1_556 1_556
S2 Ba1 S5 87.26(8) . .
S2 Ba1 S5 144.99(10) 1_556 .
S15 Ba1 S5 73.27(9) . .
S15 Ba1 S5 124.10(9) 1_556 .
S5 Ba1 S5 80.94(9) 1_556 .
S2 Ba1 S8 76.19(8) . .
S2 Ba1 S8 76.19(8) 1_556 .
S15 Ba1 S8 137.07(6) . .
S15 Ba1 S8 137.07(6) 1_556 .
S5 Ba1 S8 68.81(8) 1_556 .
S5 Ba1 S8 68.81(8) . .
S2 Ba1 S4 69.03(8) . .
S2 Ba1 S4 69.03(8) 1_556 .
S15 Ba1 S4 69.27(8) . .
S15 Ba1 S4 69.27(8) 1_556 .
S5 Ba1 S4 137.52(5) 1_556 .
S5 Ba1 S4 137.52(5) . .
S8 Ba1 S4 132.56(9) . .
S2 Ba1 Ba1 131.90(5) . 1_556
S2 Ba1 Ba1 48.10(5) 1_556 1_556
S15 Ba1 Ba1 130.81(5) . 1_556
S15 Ba1 Ba1 49.18(5) 1_556 1_556
S5 Ba1 Ba1 49.53(5) 1_556 1_556
S5 Ba1 Ba1 130.47(5) . 1_556
S8 Ba1 Ba1 90.0 . 1_556
S4 Ba1 Ba1 90.0 . 1_556
S2 Ba1 Ba1 48.10(5) . 1_554
S2 Ba1 Ba1 131.90(5) 1_556 1_554
S15 Ba1 Ba1 49.18(5) . 1_554
S15 Ba1 Ba1 130.81(5) 1_556 1_554
S5 Ba1 Ba1 130.47(5) 1_556 1_554
S5 Ba1 Ba1 49.53(5) . 1_554
S8 Ba1 Ba1 90.0 . 1_554
S4 Ba1 Ba1 90.0 . 1_554
Ba1 Ba1 Ba1 180.0 1_556 1_554
S2 Ba1 Ba2 46.22(6) . .
S2 Ba1 Ba2 46.22(6) 1_556 .
S15 Ba1 Ba2 128.31(6) . .
S15 Ba1 Ba2 128.31(6) 1_556 .
S5 Ba1 Ba2 106.04(7) 1_556 .
S5 Ba1 Ba2 106.04(7) . .
S8 Ba1 Ba2 49.67(7) . .
S4 Ba1 Ba2 82.89(7) . .
Ba1 Ba1 Ba2 90.0 1_556 .
Ba1 Ba1 Ba2 90.0 1_554 .
S2 Ba1 Ba8 104.26(7) . .
S2 Ba1 Ba8 104.26(7) 1_556 .
S15 Ba1 Ba8 42.76(5) . .
S15 Ba1 Ba8 42.76(5) 1_556 .
S5 Ba1 Ba8 110.74(7) 1_556 .
S5 Ba1 Ba8 110.74(7) . .
S8 Ba1 Ba8 179.37(7) . .
S4 Ba1 Ba8 48.07(6) . .
Ba1 Ba1 Ba8 90.0 1_556 .
Ba1 Ba1 Ba8 90.0 1_554 .
Ba2 Ba1 Ba8 130.96(3) . .
S2 Ba2 S2 83.37(10) . 1_556
S2 Ba2 S14 85.36(8) . 2
S2 Ba2 S14 142.62(10) 1_556 2
S2 Ba2 S14 142.63(10) . 2_556
S2 Ba2 S14 85.36(8) 1_556 2_556
S14 Ba2 S14 82.34(9) 2 2_556
S2 Ba2 S18 145.38(10) . 1_556
S2 Ba2 S18 88.04(8) 1_556 1_556
S14 Ba2 S18 119.57(10) 2 1_556
S14 Ba2 S18 69.22(9) 2_556 1_556
S2 Ba2 S18 88.04(8) . .
S2 Ba2 S18 145.38(10) 1_556 .
S14 Ba2 S18 69.22(9) 2 .
S14 Ba2 S18 119.57(10) 2_556 .
S18 Ba2 S18 80.23(10) 1_556 .
S2 Ba2 S8 77.03(9) . .
S2 Ba2 S8 77.03(9) 1_556 .
S14 Ba2 S8 134.29(6) 2 .
S14 Ba2 S8 134.29(6) 2_556 .
S18 Ba2 S8 68.36(8) 1_556 .
S18 Ba2 S8 68.35(8) . .
S2 Ba2 S3 68.74(8) . .
S2 Ba2 S3 68.74(8) 1_556 .
S14 Ba2 S3 73.95(8) 2 .
S14 Ba2 S3 73.95(8) 2_556 .
S18 Ba2 S3 137.73(5) 1_556 .
S18 Ba2 S3 137.73(5) . .
S8 Ba2 S3 133.47(10) . .
S2 Ba2 Ba2 48.31(5) . 1_554
S2 Ba2 Ba2 131.68(5) 1_556 1_554
S14 Ba2 Ba2 48.83(5) 2 1_554
S14 Ba2 Ba2 131.17(5) 2_556 1_554
S18 Ba2 Ba2 130.12(5) 1_556 1_554
S18 Ba2 Ba2 49.88(5) . 1_554
S8 Ba2 Ba2 90.0 . 1_554
S3 Ba2 Ba2 90.0 . 1_554
S2 Ba2 Ba2 131.68(5) . 1_556
S2 Ba2 Ba2 48.31(5) 1_556 1_556
S14 Ba2 Ba2 131.17(5) 2 1_556
S14 Ba2 Ba2 48.83(5) 2_556 1_556
S18 Ba2 Ba2 49.88(5) 1_556 1_556
S18 Ba2 Ba2 130.12(5) . 1_556
S8 Ba2 Ba2 89.999(1) . 1_556
S3 Ba2 Ba2 90.0 . 1_556
Ba2 Ba2 Ba2 180.0 1_554 1_556
S2 Ba2 Ba1 45.97(6) . .
S2 Ba2 Ba1 45.97(6) 1_556 .
S14 Ba2 Ba1 131.11(6) 2 .
S14 Ba2 Ba1 131.11(6) 2_556 .
S18 Ba2 Ba1 106.81(7) 1_556 .
S18 Ba2 Ba1 106.81(7) . .
S8 Ba2 Ba1 51.05(7) . .
S3 Ba2 Ba1 82.42(7) . .
Ba2 Ba2 Ba1 90.0 1_554 .
Ba2 Ba2 Ba1 90.0 1_556 .
S2 Ba2 Ba6 126.65(7) . 2_556
S2 Ba2 Ba6 126.65(7) 1_556 2_556
S14 Ba2 Ba6 42.99(5) 2 2_556
S14 Ba2 Ba6 42.99(5) 2_556 2_556
S18 Ba2 Ba6 84.85(7) 1_556 2_556
S18 Ba2 Ba6 84.85(7) . 2_556
S8 Ba2 Ba6 144.43(7) . 2_556
S3 Ba2 Ba6 82.11(7) . 2_556
Ba2 Ba2 Ba6 90.0 1_554 2_556
Ba2 Ba2 Ba6 90.0 1_556 2_556
Ba1 Ba2 Ba6 164.52(3) . 2_556
S13 Ba3 S13 84.09(10) . 1_556
S13 Ba3 S1 137.72(10) . 1_556
S13 Ba3 S1 82.24(9) 1_556 1_556
S13 Ba3 S1 82.23(9) . .
S13 Ba3 S1 137.72(10) 1_556 .
S1 Ba3 S1 81.58(9) 1_556 .
S13 Ba3 S1 89.37(8) . 3
S13 Ba3 S1 149.21(10) 1_556 3
S1 Ba3 S1 120.82(10) 1_556 3
S1 Ba3 S1 70.34(12) . 3
S13 Ba3 S1 149.21(10) . 3_556
S13 Ba3 S1 89.37(8) 1_556 3_556
S1 Ba3 S1 70.34(12) 1_556 3_556
S1 Ba3 S1 120.82(10) . 3_556
S1 Ba3 S1 81.02(9) 3 3_556
S13 Ba3 S3 81.02(9) . 3
S13 Ba3 S3 81.02(9) 1_556 3
S1 Ba3 S3 135.20(6) 1_556 3
S1 Ba3 S3 135.21(6) . 3
S1 Ba3 S3 68.24(8) 3 3
S1 Ba3 S3 68.24(8) 3_556 3
S13 Ba3 S4 68.91(9) . .
S13 Ba3 S4 68.91(9) 1_556 .
S1 Ba3 S4 68.84(8) 1_556 .
S1 Ba3 S4 68.84(8) . .
S1 Ba3 S4 135.71(6) 3 .
S1 Ba3 S4 135.71(6) 3_556 .
S3 Ba3 S4 138.88(9) 3 .
S13 Ba3 Ba3 132.05(5) . 1_556
S13 Ba3 Ba3 47.96(5) 1_556 1_556
S1 Ba3 Ba3 49.21(5) 1_556 1_556
S1 Ba3 Ba3 130.79(5) . 1_556
S1 Ba3 Ba3 130.51(5) 3 1_556
S1 Ba3 Ba3 49.49(5) 3_556 1_556
S3 Ba3 Ba3 90.0 3 1_556
S4 Ba3 Ba3 90.0 . 1_556
S13 Ba3 Ba3 47.96(5) . 1_554
S13 Ba3 Ba3 132.05(5) 1_556 1_554
S1 Ba3 Ba3 130.79(5) 1_556 1_554
S1 Ba3 Ba3 49.21(5) . 1_554
S1 Ba3 Ba3 49.49(5) 3 1_554
S1 Ba3 Ba3 130.51(5) 3_556 1_554
S3 Ba3 Ba3 90.0 3 1_554
S4 Ba3 Ba3 90.0 . 1_554
Ba3 Ba3 Ba3 180.0 1_556 1_554
S13 Ba3 Ba3 133.51(6) . 3
S13 Ba3 Ba3 133.50(6) 1_556 3
S1 Ba3 Ba3 82.06(7) 1_556 3
S1 Ba3 Ba3 82.06(7) . 3
S1 Ba3 Ba3 44.15(5) 3 3
S1 Ba3 Ba3 44.15(5) 3_556 3
S3 Ba3 Ba3 80.11(7) 3 3
S4 Ba3 Ba3 141.01(7) . 3
Ba3 Ba3 Ba3 90.0 1_556 3
Ba3 Ba3 Ba3 90.0 1_554 3
S13 Ba3 Ba3 125.83(7) . 2_556
S13 Ba3 Ba3 125.83(7) 1_556 2_556
S1 Ba3 Ba3 44.46(5) 1_556 2_556
S1 Ba3 Ba3 44.46(5) . 2_556
S1 Ba3 Ba3 81.88(7) 3 2_556
S1 Ba3 Ba3 81.88(7) 3_556 2_556
S3 Ba3 Ba3 140.11(7) 3 2_556
S4 Ba3 Ba3 81.01(7) . 2_556
Ba3 Ba3 Ba3 90.0 1_556 2_556
Ba3 Ba3 Ba3 90.0 1_554 2_556
Ba3 Ba3 Ba3 60.0 3 2_556
S17 Ba4 S17 84.74(10) 2_666 2_665
S17 Ba4 S16 130.50(10) 2_666 .
S17 Ba4 S16 76.51(9) 2_665 .
S17 Ba4 S16 76.52(9) 2_666 1_556
S17 Ba4 S16 130.50(10) 2_665 1_556
S16 Ba4 S16 81.81(10) . 1_556
S17 Ba4 S5 148.97(10) 2_666 .
S17 Ba4 S5 88.71(8) 2_665 .
S16 Ba4 S5 76.59(8) . .
S16 Ba4 S5 128.51(10) 1_556 .
S17 Ba4 S5 88.71(8) 2_666 1_556
S17 Ba4 S5 148.97(10) 2_665 1_556
S16 Ba4 S5 128.51(10) . 1_556
S16 Ba4 S5 76.59(8) 1_556 1_556
S5 Ba4 S5 81.46(10) . 1_556
S17 Ba4 S7 78.41(9) 2_666 .
S17 Ba4 S7 78.41(9) 2_665 .
S16 Ba4 S7 138.72(5) . .
S16 Ba4 S7 138.72(5) 1_556 .
S5 Ba4 S7 70.56(8) . .
S5 Ba4 S7 70.56(8) 1_556 .
S17 Ba4 Hg2 156.30(8) 2_666 .
S17 Ba4 Hg2 102.79(6) 2_665 .
S16 Ba4 Hg2 35.03(7) . .
S16 Ba4 Hg2 81.71(6) 1_556 .
S5 Ba4 Hg2 54.56(7) . .
S5 Ba4 Hg2 95.30(7) 1_556 .
S7 Ba4 Hg2 124.92(6) . .
S17 Ba4 Hg2 102.79(6) 2_666 1_556
S17 Ba4 Hg2 156.30(8) 2_665 1_556
S16 Ba4 Hg2 81.71(6) . 1_556
S16 Ba4 Hg2 35.03(7) 1_556 1_556
S5 Ba4 Hg2 95.30(7) . 1_556
S5 Ba4 Hg2 54.56(7) 1_556 1_556
S7 Ba4 Hg2 124.92(6) . 1_556
Hg2 Ba4 Hg2 62.01(3) . 1_556
S17 Ba4 Ba4 132.37(5) 2_666 1_554
S17 Ba4 Ba4 47.63(5) 2_665 1_554
S16 Ba4 Ba4 49.09(5) . 1_554
S16 Ba4 Ba4 130.90(5) 1_556 1_554
S5 Ba4 Ba4 49.27(5) . 1_554
S5 Ba4 Ba4 130.73(5) 1_556 1_554
S7 Ba4 Ba4 90.0 . 1_554
Hg2 Ba4 Ba4 58.991(17) . 1_554
Hg2 Ba4 Ba4 121.004(17) 1_556 1_554
S17 Ba4 Ba4 47.63(5) 2_666 1_556
S17 Ba4 Ba4 132.37(5) 2_665 1_556
S16 Ba4 Ba4 130.91(5) . 1_556
S16 Ba4 Ba4 49.09(5) 1_556 1_556
S5 Ba4 Ba4 130.73(5) . 1_556
S5 Ba4 Ba4 49.27(5) 1_556 1_556
S7 Ba4 Ba4 90.002(1) . 1_556
Hg2 Ba4 Ba4 121.005(17) . 1_556
Hg2 Ba4 Ba4 58.992(17) 1_556 1_556
Ba4 Ba4 Ba4 180.0 1_554 1_556
S17 Ba4 Ba6 43.81(5) 2_666 3_665
S17 Ba4 Ba6 43.81(5) 2_665 3_665
S16 Ba4 Ba6 97.16(7) . 3_665
S16 Ba4 Ba6 97.16(7) 1_556 3_665
S5 Ba4 Ba6 131.30(6) . 3_665
S5 Ba4 Ba6 131.30(6) 1_556 3_665
S7 Ba4 Ba6 86.62(7) . 3_665
Hg2 Ba4 Ba6 132.11(2) . 3_665
Hg2 Ba4 Ba6 132.11(2) 1_556 3_665
Ba4 Ba4 Ba6 90.0 1_554 3_665
Ba4 Ba4 Ba6 90.0 1_556 3_665
S16 Ba5 S16 83.16(10) 1_556 .
S16 Ba5 S10 147.57(10) 1_556 .
S16 Ba5 S10 88.76(8) . .
S16 Ba5 S10 88.75(8) 1_556 1_556
S16 Ba5 S10 147.57(10) . 1_556
S10 Ba5 S10 81.43(10) . 1_556
S16 Ba5 S10 86.47(8) 1_556 3_666
S16 Ba5 S10 142.85(10) . 3_666
S10 Ba5 S10 117.13(10) . 3_666
S10 Ba5 S10 67.17(12) 1_556 3_666
S16 Ba5 S10 142.85(10) 1_556 3_665
S16 Ba5 S10 86.47(8) . 3_665
S10 Ba5 S10 67.17(12) . 3_665
S10 Ba5 S10 117.13(10) 1_556 3_665
S10 Ba5 S10 80.62(9) 3_666 3_665
S16 Ba5 S11 73.54(9) 1_556 3_665
S16 Ba5 S11 73.54(9) . 3_665
S10 Ba5 S11 133.73(6) . 3_665
S10 Ba5 S11 133.73(6) 1_556 3_665
S10 Ba5 S11 69.32(8) 3_666 3_665
S10 Ba5 S11 69.32(8) 3_665 3_665
S16 Ba5 S12 77.66(9) 1_556 .
S16 Ba5 S12 77.66(9) . .
S10 Ba5 S12 69.93(8) . .
S10 Ba5 S12 69.93(8) 1_556 .
S10 Ba5 S12 134.35(6) 3_666 .
S10 Ba5 S12 134.35(6) 3_665 .
S11 Ba5 S12 141.14(10) 3_665 .
S16 Ba5 Ba5 131.58(5) 1_556 1_554
S16 Ba5 Ba5 48.42(5) . 1_554
S10 Ba5 Ba5 49.28(5) . 1_554
S10 Ba5 Ba5 130.71(5) 1_556 1_554
S10 Ba5 Ba5 130.31(5) 3_666 1_554
S10 Ba5 Ba5 49.69(5) 3_665 1_554
S11 Ba5 Ba5 90.0 3_665 1_554
S12 Ba5 Ba5 90.0 . 1_554
S16 Ba5 Ba5 48.42(5) 1_556 1_556
S16 Ba5 Ba5 131.58(5) . 1_556
S10 Ba5 Ba5 130.71(5) . 1_556
S10 Ba5 Ba5 49.29(5) 1_556 1_556
S10 Ba5 Ba5 49.69(5) 3_666 1_556
S10 Ba5 Ba5 130.31(5) 3_665 1_556
S11 Ba5 Ba5 90.0 3_665 1_556
S12 Ba5 Ba5 90.0 . 1_556
Ba5 Ba5 Ba5 180.00(3) 1_554 1_556
S16 Ba5 Ba4 43.01(5) 1_556 .
S16 Ba5 Ba4 43.00(5) . .
S10 Ba5 Ba4 130.33(6) . .
S10 Ba5 Ba4 130.33(6) 1_556 .
S10 Ba5 Ba4 110.97(7) 3_666 .
S10 Ba5 Ba4 110.97(7) 3_665 .
S11 Ba5 Ba4 55.59(7) 3_665 .
S12 Ba5 Ba4 85.55(7) . .
Ba5 Ba5 Ba4 90.0 1_554 .
Ba5 Ba5 Ba4 90.0 1_556 .
S16 Ba5 Ba5 128.70(7) 1_556 3_665
S16 Ba5 Ba5 128.70(7) . 3_665
S10 Ba5 Ba5 80.04(7) . 3_665
S10 Ba5 Ba5 80.04(7) 1_556 3_665
S10 Ba5 Ba5 43.04(5) 3_666 3_665
S10 Ba5 Ba5 43.04(5) 3_665 3_665
S11 Ba5 Ba5 78.97(7) 3_665 3_665
S12 Ba5 Ba5 139.89(7) . 3_665
Ba5 Ba5 Ba5 90.0 1_554 3_665
Ba5 Ba5 Ba5 90.0 1_556 3_665
Ba4 Ba5 Ba5 134.55(3) . 3_665
S17 Ba6 S17 83.76(10) 3_556 3
S17 Ba6 S9 148.63(10) 3_556 .
S17 Ba6 S9 88.24(8) 3 .
S17 Ba6 S9 88.24(8) 3_556 1_556
S17 Ba6 S9 148.63(10) 3 1_556
S9 Ba6 S9 82.98(10) . 1_556
S17 Ba6 S14 128.92(10) 3_556 .
S17 Ba6 S14 75.57(9) 3 .
S9 Ba6 S14 77.44(8) . .
S9 Ba6 S14 130.79(10) 1_556 .
S17 Ba6 S14 75.57(9) 3_556 1_556
S17 Ba6 S14 128.92(10) 3 1_556
S9 Ba6 S14 130.79(10) . 1_556
S9 Ba6 S14 77.44(8) 1_556 1_556
S14 Ba6 S14 82.17(10) . 1_556
S17 Ba6 S11 75.24(9) 3_556 .
S17 Ba6 S11 75.24(9) 3 .
S9 Ba6 S11 73.39(8) . .
S9 Ba6 S11 73.39(8) 1_556 .
S14 Ba6 S11 138.92(5) . .
S14 Ba6 S11 138.92(5) 1_556 .
S17 Ba6 Hg3 83.48(7) 3_556 3
S17 Ba6 Hg3 35.62(7) 3 3
S9 Ba6 Hg3 106.92(6) . 3
S9 Ba6 Hg3 170.08(5) 1_556 3
S14 Ba6 Hg3 53.23(7) . 3
S14 Ba6 Hg3 95.15(6) 1_556 3
S11 Ba6 Hg3 109.50(6) . 3
S17 Ba6 Hg3 35.62(7) 3_556 3_556
S17 Ba6 Hg3 83.48(7) 3 3_556
S9 Ba6 Hg3 170.08(5) . 3_556
S9 Ba6 Hg3 106.92(6) 1_556 3_556
S14 Ba6 Hg3 95.15(6) . 3_556
S14 Ba6 Hg3 53.23(7) 1_556 3_556
S11 Ba6 Hg3 109.50(6) . 3_556
Hg3 Ba6 Hg3 63.17(3) 3 3_556
S17 Ba6 Hg1 102.51(6) 3_556 1_556
S17 Ba6 Hg1 156.19(7) 3 1_556
S9 Ba6 Hg1 96.98(7) . 1_556
S9 Ba6 Hg1 55.15(7) 1_556 1_556
S14 Ba6 Hg1 82.90(6) . 1_556
S14 Ba6 Hg1 35.81(7) 1_556 1_556
S11 Ba6 Hg1 128.52(6) . 1_556
Hg3 Ba6 Hg1 121.48(3) 3 1_556
Hg3 Ba6 Hg1 88.52(2) 3_556 1_556
S17 Ba6 Hg1 156.19(7) 3_556 .
S17 Ba6 Hg1 102.51(6) 3 .
S9 Ba6 Hg1 55.15(7) . .
S9 Ba6 Hg1 96.98(7) 1_556 .
S14 Ba6 Hg1 35.81(7) . .
S14 Ba6 Hg1 82.90(6) 1_556 .
S11 Ba6 Hg1 128.52(6) . .
Hg3 Ba6 Hg1 88.53(2) 3 .
Hg3 Ba6 Hg1 121.48(3) 3_556 .
Hg1 Ba6 Hg1 63.07(3) 1_556 .
S17 Ba6 Ba6 48.12(5) 3_556 1_556
S17 Ba6 Ba6 131.88(5) 3 1_556
S9 Ba6 Ba6 131.49(5) . 1_556
S9 Ba6 Ba6 48.51(5) 1_556 1_556
S14 Ba6 Ba6 131.08(5) . 1_556
S14 Ba6 Ba6 48.92(5) 1_556 1_556
S11 Ba6 Ba6 90.0 . 1_556
Hg3 Ba6 Ba6 121.584(17) 3 1_556
Hg3 Ba6 Ba6 58.414(17) 3_556 1_556
Hg1 Ba6 Ba6 58.466(16) 1_556 1_556
Hg1 Ba6 Ba6 121.534(17) . 1_556
S18 Ba7 S18 84.21(10) . 1_556
S18 Ba7 S6 136.47(11) . 1_556
S18 Ba7 S6 81.19(9) 1_556 1_556
S18 Ba7 S6 81.19(9) . .
S18 Ba7 S6 136.47(11) 1_556 .
S6 Ba7 S6 81.83(10) 1_556 .
S18 Ba7 S6 150.19(10) . 3_656
S18 Ba7 S6 90.08(8) 1_556 3_656
S6 Ba7 S6 70.69(12) 1_556 3_656
S6 Ba7 S6 121.04(11) . 3_656
S18 Ba7 S6 90.08(8) . 3_655
S18 Ba7 S6 150.19(10) 1_556 3_655
S6 Ba7 S6 121.04(11) 1_556 3_655
S6 Ba7 S6 70.69(12) . 3_655
S6 Ba7 S6 80.49(10) 3_656 3_655
S18 Ba7 S7 82.18(9) . 3_655
S18 Ba7 S7 82.18(9) 1_556 3_655
S6 Ba7 S7 135.21(6) 1_556 3_655
S6 Ba7 S7 135.21(6) . 3_655
S6 Ba7 S7 68.04(8) 3_656 3_655
S6 Ba7 S7 68.04(8) 3_655 3_655
S18 Ba7 S8 67.75(9) . .
S18 Ba7 S8 67.75(9) 1_556 .
S6 Ba7 S8 68.76(8) 1_556 .
S6 Ba7 S8 68.76(8) . .
S6 Ba7 S8 136.04(6) 3_656 .
S6 Ba7 S8 136.04(6) 3_655 .
S7 Ba7 S8 138.75(9) 3_655 .
S18 Ba7 Ba7 47.90(5) . 1_554
S18 Ba7 Ba7 132.10(5) 1_556 1_554
S6 Ba7 Ba7 130.91(5) 1_556 1_554
S6 Ba7 Ba7 49.09(5) . 1_554
S6 Ba7 Ba7 130.25(5) 3_656 1_554
S6 Ba7 Ba7 49.76(5) 3_655 1_554
S7 Ba7 Ba7 90.0 3_655 1_554
S8 Ba7 Ba7 90.0 . 1_554
S18 Ba7 Ba7 132.10(5) . 1_556
S18 Ba7 Ba7 47.90(5) 1_556 1_556
S6 Ba7 Ba7 49.09(5) 1_556 1_556
S6 Ba7 Ba7 130.91(5) . 1_556
S6 Ba7 Ba7 49.76(5) 3_656 1_556
S6 Ba7 Ba7 130.25(5) 3_655 1_556
S7 Ba7 Ba7 90.001(1) 3_655 1_556
S8 Ba7 Ba7 90.0 . 1_556
Ba7 Ba7 Ba7 180.0 1_554 1_556
S18 Ba7 Ba7 134.02(6) . 3_655
S18 Ba7 Ba7 134.02(6) 1_556 3_655
S6 Ba7 Ba7 82.35(7) 1_556 3_655
S6 Ba7 Ba7 82.35(7) . 3_655
S6 Ba7 Ba7 43.94(6) 3_656 3_655
S6 Ba7 Ba7 43.94(6) 3_655 3_655
S7 Ba7 Ba7 80.04(7) 3_655 3_655
S8 Ba7 Ba7 141.21(7) . 3_655
Ba7 Ba7 Ba7 90.0 1_554 3_655
Ba7 Ba7 Ba7 90.001(1) 1_556 3_655
S18 Ba7 Ba7 124.93(7) . 2_666
S18 Ba7 Ba7 124.94(7) 1_556 2_666
S6 Ba7 Ba7 44.70(5) 1_556 2_666
S6 Ba7 Ba7 44.70(5) . 2_666
S6 Ba7 Ba7 81.91(7) 3_656 2_666
S6 Ba7 Ba7 81.91(7) 3_655 2_666
S7 Ba7 Ba7 140.04(7) 3_655 2_666
S8 Ba7 Ba7 81.21(7) . 2_666
Ba7 Ba7 Ba7 90.0 1_554 2_666
Ba7 Ba7 Ba7 90.0 1_556 2_666
Ba7 Ba7 Ba7 60.0 3_655 2_666
S15 Ba8 S15 84.01(10) 1_556 .
S15 Ba8 S9 146.44(10) 1_556 .
S15 Ba8 S9 87.95(8) . .
S15 Ba8 S9 87.95(8) 1_556 1_556
S15 Ba8 S9 146.44(10) . 1_556
S9 Ba8 S9 80.99(9) . 1_556
S15 Ba8 S13 139.54(10) 1_556 .
S15 Ba8 S13 83.83(8) . .
S9 Ba8 S13 71.18(9) . .
S9 Ba8 S13 121.34(10) 1_556 .
S15 Ba8 S13 83.83(8) 1_556 1_556
S15 Ba8 S13 139.54(10) . 1_556
S9 Ba8 S13 121.34(10) . 1_556
S9 Ba8 S13 71.18(9) 1_556 1_556
S13 Ba8 S13 80.91(10) . 1_556
S15 Ba8 S12 78.60(8) 1_556 .
S15 Ba8 S12 78.60(8) . .
S9 Ba8 S12 67.87(8) . .
S9 Ba8 S12 67.87(8) 1_556 .
S13 Ba8 S12 135.70(6) . .
S13 Ba8 S12 135.69(6) 1_556 .
S15 Ba8 S4 70.79(8) 1_556 .
S15 Ba8 S4 70.79(8) . .
S9 Ba8 S4 136.11(6) . .
S9 Ba8 S4 136.11(6) 1_556 .
S13 Ba8 S4 68.76(8) . .
S13 Ba8 S4 68.76(8) 1_556 .
S12 Ba8 S4 138.30(9) . .
S15 Ba8 Ba8 48.00(5) 1_556 1_556
S15 Ba8 Ba8 132.00(5) . 1_556
S9 Ba8 Ba8 130.49(5) . 1_556
S9 Ba8 Ba8 49.51(5) 1_556 1_556
S13 Ba8 Ba8 130.45(5) . 1_556
S13 Ba8 Ba8 49.54(5) 1_556 1_556
S12 Ba8 Ba8 90.0 . 1_556
S4 Ba8 Ba8 90.0 . 1_556
S15 Ba8 Ba8 132.00(5) 1_556 1_554
S15 Ba8 Ba8 48.00(5) . 1_554
S9 Ba8 Ba8 49.51(5) . 1_554
S9 Ba8 Ba8 130.49(5) 1_556 1_554
S13 Ba8 Ba8 49.54(5) . 1_554
S13 Ba8 Ba8 130.45(5) 1_556 1_554
S12 Ba8 Ba8 90.0 . 1_554
S4 Ba8 Ba8 90.0 . 1_554
Ba8 Ba8 Ba8 180.0 1_556 1_554
S15 Ba8 Ba1 44.03(5) 1_556 .
S15 Ba8 Ba1 44.03(5) . .
S9 Ba8 Ba1 130.96(6) . .
S9 Ba8 Ba1 130.96(6) 1_556 .
S13 Ba8 Ba1 105.55(7) . .
S13 Ba8 Ba1 105.56(7) 1_556 .
S12 Ba8 Ba1 89.23(7) . .
S4 Ba8 Ba1 49.07(7) . .
Ba8 Ba8 Ba1 90.0 1_556 .
Ba8 Ba8 Ba1 90.0 1_554 .
S15 Ba8 Ba6 130.41(6) 1_556 .
S15 Ba8 Ba6 130.41(6) . .
S9 Ba8 Ba6 42.98(5) . .
S9 Ba8 Ba6 42.98(5) 1_556 .
S13 Ba8 Ba6 85.43(7) . .
S13 Ba8 Ba6 85.43(7) 1_556 .
S12 Ba8 Ba6 76.15(7) . .
S4 Ba8 Ba6 145.55(7) . .
Ba8 Ba8 Ba6 90.0 1_556 .
Ba8 Ba8 Ba6 90.0 1_554 .
Ba1 Ba8 Ba6 165.38(3) . .
U1 S1 Ba3 104.11(10) . .
U1 S1 Ba3 104.11(10) . 1_554
Ba3 S1 Ba3 81.58(9) . 1_554
U1 S1 Ba3 105.08(10) . 2
Ba3 S1 Ba3 150.81(13) . 2
Ba3 S1 Ba3 91.39(5) 1_554 2
U1 S1 Ba3 105.08(10) . 2_556
Ba3 S1 Ba3 91.39(5) . 2_556
Ba3 S1 Ba3 150.81(13) 1_554 2_556
Ba3 S1 Ba3 81.02(9) 2 2_556
U1 S2 Ba1 105.47(10) . .
U1 S2 Ba1 105.47(10) . 1_554
Ba1 S2 Ba1 83.80(10) . 1_554
U1 S2 Ba2 106.31(10) . 1_554
Ba1 S2 Ba2 148.22(13) . 1_554
Ba1 S2 Ba2 87.81(5) 1_554 1_554
U1 S2 Ba2 106.31(10) . .
Ba1 S2 Ba2 87.81(5) . .
Ba1 S2 Ba2 148.22(13) 1_554 .
Ba2 S2 Ba2 83.37(10) 1_554 .
U1 S3 U1 99.90(13) . 1_556
U1 S3 Ba3 97.28(9) . 2_556
U1 S3 Ba3 97.28(9) 1_556 2_556
U1 S3 Ba2 95.65(9) . .
U1 S3 Ba2 95.65(9) 1_556 .
Ba3 S3 Ba2 159.85(12) 2_556 .
U1 S4 U1 101.63(13) 1_556 .
U1 S4 Ba8 129.18(7) 1_556 .
U1 S4 Ba8 129.19(7) . .
U1 S4 Ba1 94.38(9) 1_556 .
U1 S4 Ba1 94.38(9) . .
Ba8 S4 Ba1 82.86(9) . .
U1 S4 Ba3 94.09(9) 1_556 .
U1 S4 Ba3 94.10(9) . .
Ba8 S4 Ba3 83.72(9) . .
Ba1 S4 Ba3 166.58(13) . .
U2 S5 Ba4 102.30(10) . .
U2 S5 Ba4 102.31(10) . 1_554
Ba4 S5 Ba4 81.46(10) . 1_554
U2 S5 Ba1 103.62(10) . .
Ba4 S5 Ba1 93.00(5) . .
Ba4 S5 Ba1 154.07(13) 1_554 .
U2 S5 Ba1 103.63(10) . 1_554
Ba4 S5 Ba1 154.07(13) . 1_554
Ba4 S5 Ba1 93.00(5) 1_554 1_554
Ba1 S5 Ba1 80.94(9) . 1_554
U2 S6 Ba7 104.55(10) . 1_554
U2 S6 Ba7 104.55(10) . .
Ba7 S6 Ba7 81.83(10) 1_554 .
U2 S6 Ba7 104.99(10) . 2_666
Ba7 S6 Ba7 150.45(14) 1_554 2_666
Ba7 S6 Ba7 91.36(5) . 2_666
U2 S6 Ba7 104.99(10) . 2_665
Ba7 S6 Ba7 91.36(5) 1_554 2_665
Ba7 S6 Ba7 150.45(14) . 2_665
Ba7 S6 Ba7 80.49(10) 2_666 2_665
U2 S7 U2 99.48(12) 1_556 .
U2 S7 Ba4 96.77(9) 1_556 .
U2 S7 Ba4 96.77(9) . .
U2 S7 Ba7 98.22(9) 1_556 2_666
U2 S7 Ba7 98.22(9) . 2_666
Ba4 S7 Ba7 156.71(13) . 2_666
U2 S8 U2 101.37(13) . 1_556
U2 S8 Ba2 129.31(7) . .
U2 S8 Ba2 129.31(7) 1_556 .
U2 S8 Ba1 96.10(9) . .
U2 S8 Ba1 96.10(9) 1_556 .
Ba2 S8 Ba1 79.28(9) . .
U2 S8 Ba7 93.71(9) . .
U2 S8 Ba7 93.72(9) 1_556 .
Ba2 S8 Ba7 85.20(9) . .
Ba1 S8 Ba7 164.48(13) . .
U3 S9 Ba6 98.74(10) . .
U3 S9 Ba6 98.74(10) . 1_554
Ba6 S9 Ba6 82.98(10) . 1_554
U3 S9 Ba8 105.50(10) . .
Ba6 S9 Ba8 92.95(4) . .
Ba6 S9 Ba8 155.76(13) 1_554 .
U3 S9 Ba8 105.50(10) . 1_554
Ba6 S9 Ba8 155.76(13) . 1_554
Ba6 S9 Ba8 92.95(5) 1_554 1_554
Ba8 S9 Ba8 80.99(9) . 1_554
U3 S10 Ba5 102.86(10) . 1_554
U3 S10 Ba5 102.86(10) . .
Ba5 S10 Ba5 81.43(9) 1_554 .
U3 S10 Ba5 102.35(10) . 2_566
Ba5 S10 Ba5 154.78(13) 1_554 2_566
Ba5 S10 Ba5 93.48(5) . 2_566
U3 S10 Ba5 102.35(10) . 2_565
Ba5 S10 Ba5 93.48(5) 1_554 2_565
Ba5 S10 Ba5 154.78(13) . 2_565
Ba5 S10 Ba5 80.62(9) 2_566 2_565
U3 S11 U3 101.03(13) 1_556 .
U3 S11 Ba6 95.61(10) 1_556 .
U3 S11 Ba6 95.61(10) . .
U3 S11 Ba5 97.72(10) 1_556 2_566
U3 S11 Ba5 97.72(10) . 2_566
Ba6 S11 Ba5 158.97(14) . 2_566
U3 S12 U3 100.14(13) . 1_556
U3 S12 Ba5 95.48(10) . .
U3 S12 Ba5 95.48(10) 1_556 .
U3 S12 Ba8 97.29(9) . .
U3 S12 Ba8 97.29(9) 1_556 .
Ba5 S12 Ba8 160.04(13) . .
Hg1 S13 Ba3 99.88(11) . .
Hg1 S13 Ba3 99.88(11) . 1_554
Ba3 S13 Ba3 84.09(10) . 1_554
Hg1 S13 Ba8 99.81(11) . 1_554
Ba3 S13 Ba8 160.24(14) . 1_554
Ba3 S13 Ba8 94.13(4) 1_554 1_554
Hg1 S13 Ba8 99.81(11) . .
Ba3 S13 Ba8 94.13(4) . .
Ba3 S13 Ba8 160.25(14) 1_554 .
Ba8 S13 Ba8 80.91(10) 1_554 .
Hg1 S14 Ba2 108.77(11) . 3_554
Hg1 S14 Ba2 108.77(11) . 3
Ba2 S14 Ba2 82.34(9) 3_554 3
Hg1 S14 Ba6 91.48(10) . 1_554
Ba2 S14 Ba6 94.11(4) 3_554 1_554
Ba2 S14 Ba6 159.54(14) 3 1_554
Hg1 S14 Ba6 91.48(10) . .
Ba2 S14 Ba6 159.54(14) 3_554 .
Ba2 S14 Ba6 94.11(4) 3 .
Ba6 S14 Ba6 82.17(10) 1_554 .
Hg2 S15 Ba8 103.65(10) . .
Hg2 S15 Ba8 103.65(10) . 1_554
Ba8 S15 Ba8 84.01(10) . 1_554
Hg2 S15 Ba1 97.69(10) . 1_554
Ba8 S15 Ba1 158.55(14) . 1_554
Ba8 S15 Ba1 93.20(4) 1_554 1_554
Hg2 S15 Ba1 97.69(10) . .
Ba8 S15 Ba1 93.21(4) . .
Ba8 S15 Ba1 158.55(14) 1_554 .
Ba1 S15 Ba1 81.63(10) 1_554 .
Hg2 S16 Ba5 104.65(11) . 1_554
Hg2 S16 Ba5 104.66(11) . .
Ba5 S16 Ba5 83.16(10) 1_554 .
Hg2 S16 Ba4 93.21(10) . 1_554
Ba5 S16 Ba4 94.69(4) 1_554 1_554
Ba5 S16 Ba4 161.99(14) . 1_554
Hg2 S16 Ba4 93.21(10) . .
Ba5 S16 Ba4 161.99(14) 1_554 .
Ba5 S16 Ba4 94.69(4) . .
Ba4 S16 Ba4 81.82(10) 1_554 .
Hg3 S17 Ba4 105.23(11) . 3_655
Hg3 S17 Ba4 105.23(11) . 3_654
Ba4 S17 Ba4 84.74(10) 3_655 3_654
Hg3 S17 Ba6 92.78(10) . 2
Ba4 S17 Ba6 161.84(14) 3_655 2
Ba4 S17 Ba6 92.89(4) 3_654 2
Hg3 S17 Ba6 92.78(10) . 2_556
Ba4 S17 Ba6 92.89(4) 3_655 2_556
Ba4 S17 Ba6 161.84(14) 3_654 2_556
Ba6 S17 Ba6 83.76(10) 2 2_556
Hg3 S18 Ba7 99.40(11) . 1_554
Hg3 S18 Ba7 99.40(11) . .
Ba7 S18 Ba7 84.21(10) 1_554 .
Hg3 S18 Ba2 99.87(11) . .
Ba7 S18 Ba2 160.63(15) 1_554 .
Ba7 S18 Ba2 94.55(4) . .
Hg3 S18 Ba2 99.88(11) . 1_554
Ba7 S18 Ba2 94.55(4) 1_554 1_554
Ba7 S18 Ba2 160.63(15) . 1_554
Ba2 S18 Ba2 80.23(10) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 S1 2.617(4) .
U1 S2 2.635(4) .
U1 S4 2.726(3) .
U1 S4 2.726(3) 1_554
U1 S3 2.760(3) .
U1 S3 2.760(3) 1_554
U2 S6 2.608(4) .
U2 S5 2.636(4) .
U2 S8 2.730(3) .
U2 S8 2.730(3) 1_554
U2 S7 2.768(3) 1_554
U2 S7 2.768(3) .
U3 S10 2.579(4) .
U3 S9 2.622(4) .
U3 S11 2.737(3) .
U3 S11 2.737(3) 1_554
U3 S12 2.755(3) 1_554
U3 S12 2.755(3) .
U3 Ba6 4.4254(15) .
U3 Ba6 4.4254(15) 1_554
Hg1 S13 2.354(4) .
Hg1 S14 2.364(4) .
Hg1 Ba6 4.0391(14) 1_554
Hg1 Ba6 4.0392(14) .
Hg2 S15 2.354(4) .
Hg2 S16 2.358(4) .
Hg2 Ba4 4.1006(15) 1_554
Hg2 Ba4 4.1008(15) .
Hg3 S17 2.352(4) .
Hg3 S18 2.356(4) .
Hg3 Ba6 4.0332(14) 2
Hg3 Ba6 4.0332(14) 2_556
Ba1 S2 3.163(3) .
Ba1 S2 3.163(3) 1_556
Ba1 S15 3.232(3) .
Ba1 S15 3.232(3) 1_556
Ba1 S5 3.255(3) 1_556
Ba1 S5 3.255(3) .
Ba1 S8 3.480(4) .
Ba1 S4 3.535(4) .
Ba1 Ba1 4.225(2) 1_556
Ba1 Ba1 4.225(2) 1_554
Ba1 Ba2 4.3964(19) .
Ba1 Ba8 4.643(2) .
Ba2 S2 3.176(3) .
Ba2 S2 3.176(3) 1_556
Ba2 S14 3.209(3) 2
Ba2 S14 3.209(3) 2_556
Ba2 S18 3.279(3) 1_556
Ba2 S18 3.279(3) .
Ba2 S8 3.411(4) .
Ba2 S3 3.496(4) .
Ba2 Ba2 4.225(2) 1_554
Ba2 Ba2 4.225(2) 1_556
Ba2 Ba6 4.702(2) 2_556
Ba3 S13 3.154(3) .
Ba3 S13 3.154(3) 1_556
Ba3 S1 3.234(3) 1_556
Ba3 S1 3.234(3) .
Ba3 S1 3.252(3) 3
Ba3 S1 3.252(3) 3_556
Ba3 S3 3.439(4) 3
Ba3 S4 3.552(4) .
Ba3 Ba3 4.225(2) 1_556
Ba3 Ba3 4.225(2) 1_554
Ba3 Ba3 4.642(2) 3
Ba3 Ba3 4.642(2) 2_556
Ba4 S17 3.135(3) 2_666
Ba4 S17 3.135(3) 2_665
Ba4 S16 3.226(3) .
Ba4 S16 3.226(3) 1_556
Ba4 S5 3.238(3) .
Ba4 S5 3.238(3) 1_556
Ba4 S7 3.350(4) .
Ba4 Hg2 4.1009(15) 1_556
Ba4 Ba4 4.225(2) 1_554
Ba4 Ba4 4.225(2) 1_556
Ba4 Ba6 4.5648(19) 3_665
Ba5 S16 3.183(3) 1_556
Ba5 S16 3.183(3) .
Ba5 S10 3.239(3) .
Ba5 S10 3.239(3) 1_556
Ba5 S10 3.265(3) 3_666
Ba5 S10 3.265(3) 3_665
Ba5 S11 3.315(4) 3_665
Ba5 S12 3.389(4) .
Ba5 Ba5 4.225(2) 1_554
Ba5 Ba5 4.225(2) 1_556
Ba5 Ba5 4.736(2) 3_665
Ba6 S17 3.164(3) 3_556
Ba6 S17 3.164(3) 3
Ba6 S9 3.189(3) .
Ba6 S9 3.189(3) 1_556
Ba6 S14 3.215(3) .
Ba6 S14 3.215(3) 1_556
Ba6 S11 3.220(4) .
Ba6 Hg3 4.0333(14) 3
Ba6 Hg3 4.0333(14) 3_556
Ba6 Hg1 4.0391(15) 1_556
Ba6 Ba6 4.225(2) 1_556
Ba7 S18 3.151(3) .
Ba7 S18 3.151(3) 1_556
Ba7 S6 3.226(3) 1_556
Ba7 S6 3.226(3) .
Ba7 S6 3.270(3) 3_656
Ba7 S6 3.270(3) 3_655
Ba7 S7 3.399(4) 3_655
Ba7 S8 3.566(4) .
Ba7 Ba7 4.225(2) 1_554
Ba7 Ba7 4.225(2) 1_556
Ba7 Ba7 4.647(2) 3_655
Ba7 Ba7 4.647(2) 2_666
Ba8 S15 3.157(3) 1_556
Ba8 S15 3.157(3) .
Ba8 S9 3.253(3) .
Ba8 S9 3.253(3) 1_556
Ba8 S13 3.256(3) .
Ba8 S13 3.256(3) 1_556
Ba8 S12 3.465(4) .
Ba8 S4 3.481(4) .
Ba8 Ba8 4.225(2) 1_556
Ba8 Ba8 4.225(2) 1_554
S1 Ba3 3.234(3) 1_554
S1 Ba3 3.252(3) 2
S1 Ba3 3.252(3) 2_556
S2 Ba1 3.163(3) 1_554
S2 Ba2 3.176(3) 1_554
S3 U1 2.760(3) 1_556
S3 Ba3 3.439(4) 2_556
S4 U1 2.725(3) 1_556
S5 Ba4 3.238(3) 1_554
S5 Ba1 3.255(3) 1_554
S6 Ba7 3.226(3) 1_554
S6 Ba7 3.270(3) 2_666
S6 Ba7 3.270(3) 2_665
S7 U2 2.768(3) 1_556
S7 Ba7 3.399(4) 2_666
S8 U2 2.730(3) 1_556
S9 Ba6 3.189(3) 1_554
S9 Ba8 3.253(3) 1_554
S10 Ba5 3.239(3) 1_554
S10 Ba5 3.265(3) 2_566
S10 Ba5 3.265(3) 2_565
S11 U3 2.737(3) 1_556
S11 Ba5 3.315(4) 2_566
S12 U3 2.755(3) 1_556
S13 Ba3 3.154(3) 1_554
S13 Ba8 3.256(3) 1_554
S14 Ba2 3.209(3) 3_554
S14 Ba2 3.209(3) 3
S14 Ba6 3.215(3) 1_554
S15 Ba8 3.157(3) 1_554
S15 Ba1 3.232(3) 1_554
S16 Ba5 3.183(3) 1_554
S16 Ba4 3.226(3) 1_554
S17 Ba4 3.135(3) 3_655
S17 Ba4 3.135(3) 3_654
S17 Ba6 3.164(3) 2
S17 Ba6 3.164(3) 2_556
S18 Ba7 3.151(3) 1_554
S18 Ba2 3.279(3) 1_554
