#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207950.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_2207950
loop_
_publ_author_name
'Butcher, Ray J.'
'Purdy, Andrew P.'
_publ_section_title
Octakis(μ₃-tert-butylthiolato)bis(tert-butylthiolato)hexakis(1-methylpyrrolidin-2-one)-μ₆-sulfido-hexabarium(II)
_journal_coeditor_code           AC6221
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m342
_journal_page_last               m344
_journal_paper_doi               10.1107/S1600536805042017
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ba6 (C4 H9 S)10 S (C5 H9 N O)6]'
_chemical_formula_moiety         'C70 H144 Ba6 N6 O6 S11'
_chemical_formula_sum            'C70 H144 Ba6 N6 O6 S11'
_chemical_formula_weight         2340.60
_chemical_name_systematic
;
Octakis(μ₃-tert-butylthiolato)bis(tert-butylthiolato)hexakis(1-
methylpyrrolidin-2-one)-μ₆-sulfido-hexabarium(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 131.3910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.0316(11)
_cell_length_b                   21.7686(11)
_cell_length_c                   15.2669(8)
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.227
_cell_measurement_theta_min      2.582
_cell_volume                     5243.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21162
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.630
_refine_ls_abs_structure_details 'Flack (1983), 4126 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.45(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         11503
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.029P)²+14.7453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                9871
_reflns_number_total             11503
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ac6221.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2207950
_cod_database_fobs_code          2207950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
Ba1 0.5000 0.07550(8) 0.5000 0.0459(2) Uani d S 1 . . Ba
Ba2 0.5000 -0.22497(8) 0.5000 0.04102(18) Uani d S 1 . . Ba
Ba3 0.625893(16) -0.07280(8) 0.45870(2) 0.04401(7) Uani d . 1 . . Ba
Ba4 0.342944(16) -0.07566(8) 0.22212(2) 0.04351(7) Uani d . 1 . . Ba
S 0.5000 -0.07433(18) 0.5000 0.0357(3) Uani d S 1 . . S
S11 0.48132(17) 0.02489(13) 0.2883(2) 0.0531(6) Uani d . 1 A . S
S21 0.48445(16) -0.17189(13) 0.2870(2) 0.0477(6) Uani d D 1 A . S
S12 0.69401(17) 0.02129(13) 0.6602(3) 0.0541(6) Uani d . 1 . . S
S22 0.69087(17) -0.17457(13) 0.6531(2) 0.0517(6) Uani d . 1 . . S
S4A 0.2074(3) -0.0734(5) -0.0526(3) 0.0938(16) Uani d P 0.810(15) A 1 S
S4B 0.2290(13) -0.1022(14) -0.0373(15) 0.0938(16) Uani d P 0.190(15) A 2 S
O1A 0.4062(5) 0.1789(3) 0.4249(8) 0.142(3) Uani d . 1 . . O
C1A 0.3823(6) 0.2301(4) 0.4107(12) 0.102(3) Uani d . 1 A . C
N2A 0.3324(7) 0.2611(5) 0.3212(12) 0.138(4) Uani d . 1 . . N
C3A 0.2818(11) 0.2352(8) 0.2105(16) 0.202(8) Uani d . 1 A . C
H3AA 0.3081 0.1984 0.2129 0.303 Uiso calc R 1 . . H
H3AB 0.2752 0.2639 0.1572 0.303 Uiso calc R 1 . . H
H3AC 0.2272 0.2255 0.1848 0.303 Uiso calc R 1 . . H
C4A 0.3127(11) 0.3231(7) 0.3301(18) 0.156(8) Uani d . 1 A . C
H4AA 0.2678 0.3482 0.2725 0.187 Uiso calc R 1 . . H
C5A 0.3790(14) 0.3351(7) 0.4483(18) 0.169(8) Uani d . 1 . . C
H5AA 0.3579 0.3585 0.4785 0.203 Uiso calc R 1 A . H
H5AB 0.4218 0.3596 0.4579 0.203 Uiso calc R 1 . . H
C6A 0.4197(9) 0.2742(5) 0.5189(14) 0.143(5) Uani d . 1 A . C
H6AA 0.4000 0.2631 0.5590 0.172 Uiso calc R 1 . . H
H6AB 0.4811 0.2757 0.5740 0.172 Uiso calc R 1 . . H
O1B 0.5597(4) -0.3248(2) 0.6384(5) 0.0873(17) Uani d . 1 . . O
C1B 0.5795(6) -0.3529(4) 0.7227(7) 0.079(2) Uani d . 1 A . C
N2B 0.6495(5) -0.3485(4) 0.8277(7) 0.092(2) Uani d . 1 . . N
C3B 0.7147(7) -0.3084(5) 0.8620(10) 0.122(4) Uani d . 1 A . C
H3BA 0.6945 -0.2814 0.7984 0.183 Uiso calc R 1 . . H
H3BB 0.7618 -0.3317 0.8831 0.183 Uiso calc R 1 . . H
H3BC 0.7324 -0.2846 0.9278 0.183 Uiso calc R 1 . . H
C4B 0.6600(7) -0.3879(5) 0.9140(9) 0.099(3) Uani d . 1 A . C
H4BA 0.6779 -0.3644 0.9810 0.119 Uiso calc R 1 . . H
H4BB 0.7010 -0.4203 0.9402 0.119 Uiso calc R 1 . . H
C5B 0.5730(8) -0.4137(6) 0.8474(10) 0.130(4) Uani d . 1 . . C
H5BA 0.5452 -0.3939 0.8711 0.156 Uiso calc R 1 A . H
H5BB 0.5759 -0.4575 0.8613 0.156 Uiso calc R 1 . . H
C6B 0.5254(8) -0.4013(5) 0.7202(9) 0.111(3) Uani d . 1 A . C
H6BA 0.4690 -0.3856 0.6811 0.133 Uiso calc R 1 . . H
H6BB 0.5205 -0.4383 0.6808 0.133 Uiso calc R 1 . . H
O1C 0.7173(3) -0.0532(2) 0.3931(4) 0.0708(14) Uani d . 1 . . O
C1C 0.7583(4) -0.0239(3) 0.3758(6) 0.0598(16) Uani d . 1 A . C
N2C 0.7398(4) -0.0202(3) 0.2739(6) 0.0694(16) Uani d . 1 . . N
C3C 0.6653(6) -0.0475(4) 0.1661(7) 0.097(3) Uani d . 1 A . C
H3CA 0.6422 -0.0781 0.1836 0.146 Uiso calc R 1 . . H
H3CB 0.6809 -0.0664 0.1257 0.146 Uiso calc R 1 . . H
H3CC 0.6237 -0.0163 0.1177 0.146 Uiso calc R 1 . . H
C4C 0.7918(8) 0.0211(6) 0.2726(10) 0.099(4) Uani d . 1 A . C
H4CA 0.7623 0.0594 0.2349 0.118 Uiso calc R 1 . . H
H4CB 0.8082 0.0032 0.2319 0.118 Uiso calc R 1 . . H
C5C 0.8662(9) 0.0311(7) 0.3963(13) 0.127(5) Uani d . 1 . . C
H5CA 0.8841 0.0737 0.4105 0.152 Uiso calc R 1 A . H
H5CB 0.9130 0.0052 0.4207 0.152 Uiso calc R 1 . . H
C6C 0.8354(6) 0.0135(5) 0.4625(8) 0.092(3) Uani d . 1 A . C
H6CA 0.8781 -0.0102 0.5322 0.110 Uiso calc R 1 . . H
H6CB 0.8220 0.0498 0.4844 0.110 Uiso calc R 1 . . H
C111 0.4834(4) 0.0819(2) 0.2016(5) 0.0628(17) Uani d D 1 . . C
C112 0.4393(8) 0.0561(6) 0.0808(7) 0.099(5) Uiso d PD 0.636(14) A 1 C
H11A 0.4394 0.0864 0.0352 0.149 Uiso calc PR 0.636(14) A 1 H
H11B 0.3819 0.0455 0.0430 0.149 Uiso calc PR 0.636(14) A 1 H
H11C 0.4687 0.0200 0.0879 0.149 Uiso calc PR 0.636(14) A 1 H
C113 0.5754(4) 0.0958(7) 0.2637(11) 0.127(7) Uiso d PD 0.636(14) A 1 C
H11D 0.5778 0.1257 0.2196 0.191 Uiso calc PR 0.636(14) A 1 H
H11E 0.6033 0.0588 0.2705 0.191 Uiso calc PR 0.636(14) A 1 H
H11F 0.6034 0.1118 0.3401 0.191 Uiso calc PR 0.636(14) A 1 H
C114 0.4391(8) 0.1406(5) 0.1900(12) 0.125(7) Uiso d PD 0.636(14) A 1 C
H11G 0.4396 0.1696 0.1432 0.188 Uiso calc PR 0.636(14) A 1 H
H11H 0.4682 0.1577 0.2661 0.188 Uiso calc PR 0.636(14) A 1 H
H11I 0.3816 0.1315 0.1535 0.188 Uiso calc PR 0.636(14) A 1 H
C115 0.3948(6) 0.0890(10) 0.0828(10) 0.119(12) Uiso d PD 0.364(14) A 2 C
H11J 0.3960 0.1187 0.0375 0.179 Uiso calc PR 0.364(14) A 2 H
H11K 0.3567 0.1025 0.0931 0.179 Uiso calc PR 0.364(14) A 2 H
H11L 0.3759 0.0502 0.0430 0.179 Uiso calc PR 0.364(14) A 2 H
C116 0.5437(11) 0.0601(10) 0.1853(19) 0.095(9) Uiso d PD 0.364(14) A 2 C
H11M 0.5444 0.0895 0.1390 0.142 Uiso calc PR 0.364(14) A 2 H
H11N 0.5250 0.0211 0.1463 0.142 Uiso calc PR 0.364(14) A 2 H
H11O 0.5997 0.0561 0.2601 0.142 Uiso calc PR 0.364(14) A 2 H
C117 0.5135(13) 0.1434(6) 0.2644(18) 0.111(10) Uiso d PD 0.364(14) A 2 C
H11P 0.5133 0.1733 0.2180 0.166 Uiso calc PR 0.364(14) A 2 H
H11Q 0.5699 0.1392 0.3386 0.166 Uiso calc PR 0.364(14) A 2 H
H11R 0.4762 0.1567 0.2764 0.166 Uiso calc PR 0.364(14) A 2 H
C121 0.7956(3) 0.0548(2) 0.7238(4) 0.0576(18) Uani d D 1 A . C
C122 0.8516(5) 0.0050(3) 0.7356(7) 0.089(2) Uiso d D 1 . . C
H12A 0.9053 0.0224 0.7684 0.134 Uiso calc R 1 A . H
H12B 0.8247 -0.0118 0.6600 0.134 Uiso calc R 1 . . H
H12C 0.8603 -0.0270 0.7859 0.134 Uiso calc R 1 . . H
C123 0.8380(6) 0.0811(4) 0.8436(5) 0.116(4) Uiso d D 1 . . C
H12D 0.8917 0.0987 0.8767 0.175 Uiso calc R 1 A . H
H12E 0.8467 0.0489 0.8936 0.175 Uiso calc R 1 . . H
H12F 0.8025 0.1123 0.8362 0.175 Uiso calc R 1 . . H
C124 0.7825(5) 0.1056(3) 0.6448(6) 0.091(3) Uiso d D 1 . . C
H12G 0.8363 0.1229 0.6781 0.137 Uiso calc R 1 A . H
H12H 0.7471 0.1371 0.6374 0.137 Uiso calc R 1 . . H
H12I 0.7557 0.0890 0.5692 0.137 Uiso calc R 1 . . H
C211 0.4905(3) -0.19111(16) 0.1752(4) 0.0630(17) Uani d D 1 . . C
C212 0.5824(4) -0.2030(6) 0.2338(7) 0.076(5) Uiso d PD 0.545(16) A 1 C
H21A 0.5853 -0.2150 0.1760 0.114 Uiso calc PR 0.545(16) A 1 H
H21B 0.6050 -0.2352 0.2904 0.114 Uiso calc PR 0.545(16) A 1 H
H21C 0.6149 -0.1662 0.2720 0.114 Uiso calc PR 0.545(16) A 1 H
C213 0.4562(7) -0.1378(3) 0.0901(7) 0.083(5) Uiso d PD 0.545(16) A 1 C
H21D 0.4607 -0.1474 0.0330 0.125 Uiso calc PR 0.545(16) A 1 H
H21E 0.4884 -0.1014 0.1320 0.125 Uiso calc PR 0.545(16) A 1 H
H21F 0.3978 -0.1310 0.0518 0.125 Uiso calc PR 0.545(16) A 1 H
C214 0.4381(7) -0.2484(4) 0.1094(8) 0.114(7) Uiso d PD 0.545(16) A 1 C
H21G 0.4447 -0.2601 0.0552 0.171 Uiso calc PR 0.545(16) A 1 H
H21H 0.3795 -0.2399 0.0677 0.171 Uiso calc PR 0.545(16) A 1 H
H21I 0.4571 -0.2812 0.1638 0.171 Uiso calc PR 0.545(16) A 1 H
C215 0.5140(10) -0.1339(3) 0.1446(10) 0.139(11) Uiso d PD 0.455(16) A 2 C
H21J 0.5201 -0.1444 0.0895 0.209 Uiso calc PR 0.455(16) A 2 H
H21K 0.5664 -0.1176 0.2141 0.209 Uiso calc PR 0.455(16) A 2 H
H21L 0.4701 -0.1037 0.1110 0.209 Uiso calc PR 0.455(16) A 2 H
C216 0.4050(5) -0.2150(7) 0.0664(6) 0.062(5) Uiso d PD 0.455(16) A 2 C
H21M 0.4092 -0.2277 0.0102 0.094 Uiso calc PR 0.455(16) A 2 H
H21N 0.3634 -0.1830 0.0336 0.094 Uiso calc PR 0.455(16) A 2 H
H21O 0.3884 -0.2494 0.0867 0.094 Uiso calc PR 0.455(16) A 2 H
C217 0.5577(8) -0.2403(5) 0.2223(8) 0.126(10) Uiso d PD 0.455(16) A 2 C
H21P 0.5602 -0.2508 0.1636 0.189 Uiso calc PR 0.455(16) A 2 H
H21Q 0.5434 -0.2761 0.2429 0.189 Uiso calc PR 0.455(16) A 2 H
H21R 0.6118 -0.2250 0.2902 0.189 Uiso calc PR 0.455(16) A 2 H
C221 0.7708(4) -0.2230(3) 0.6699(6) 0.079(3) Uani d D 1 A . C
C222 0.7307(6) -0.2846(4) 0.6111(7) 0.131(4) Uiso d D 1 . . C
H22A 0.7714 -0.3100 0.6186 0.196 Uiso calc R 1 A . H
H22B 0.6826 -0.2782 0.5299 0.196 Uiso calc R 1 . . H
H22C 0.7127 -0.3046 0.6477 0.196 Uiso calc R 1 . . H
C223 0.8474(6) -0.2333(5) 0.7984(6) 0.123(4) Uiso d D 1 . . C
H22D 0.8881 -0.2584 0.8054 0.184 Uiso calc R 1 A . H
H22E 0.8299 -0.2536 0.8353 0.184 Uiso calc R 1 . . H
H22F 0.8727 -0.1944 0.8357 0.184 Uiso calc R 1 . . H
C224 0.7987(7) -0.1912(5) 0.6114(9) 0.158(5) Uiso d D 1 . . C
H22G 0.8397 -0.2163 0.6192 0.236 Uiso calc R 1 A . H
H22H 0.8234 -0.1521 0.6479 0.236 Uiso calc R 1 . . H
H22I 0.7504 -0.1852 0.5301 0.236 Uiso calc R 1 . . H
C41 0.1128(5) -0.1138(4) -0.0998(7) 0.079(2) Uani d . 1 . . C
C42 0.0878(6) -0.0899(5) -0.0344(8) 0.119(4) Uiso d . 1 A . C
H42A 0.0311 -0.1029 -0.0727 0.179 Uiso calc R 1 . . H
H42B 0.0902 -0.0458 -0.0324 0.179 Uiso calc R 1 . . H
H42C 0.1259 -0.1056 0.0440 0.179 Uiso calc R 1 . . H
C43 0.0439(7) -0.0968(5) -0.2241(9) 0.132(4) Uiso d . 1 A . C
H43A -0.0065 -0.1193 -0.2554 0.198 Uiso calc R 1 . . H
H43B 0.0608 -0.1066 -0.2675 0.198 Uiso calc R 1 . . H
H43C 0.0329 -0.0536 -0.2297 0.198 Uiso calc R 1 . . H
C44 0.1182(11) -0.1784(7) -0.0929(15) 0.188(7) Uiso d . 1 A . C
H44A 0.0738 -0.1965 -0.0990 0.282 Uiso d R 1 . . H
H44B 0.1722 -0.1888 -0.0189 0.282 Uiso d R 1 . . H
H44C 0.1152 -0.1936 -0.1546 0.282 Uiso d R 1 . . H
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'
O O 0.0106 0.0060 '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'
Ba Ba -0.3244 2.2819 '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
O1A Ba1 O1A . 2_656 66.9(3)
O1A Ba1 S11 . 2_656 106.6(2)
O1A Ba1 S11 2_656 2_656 107.0(2)
O1A Ba1 S11 . . 107.0(2)
O1A Ba1 S11 2_656 . 106.6(2)
S11 Ba1 S11 2_656 . 139.51(8)
O1A Ba1 S . . 146.53(16)
O1A Ba1 S 2_656 . 146.53(16)
S11 Ba1 S 2_656 . 69.76(4)
S11 Ba1 S . . 69.75(4)
O1A Ba1 S12 . . 144.47(17)
O1A Ba1 S12 2_656 . 77.56(16)
S11 Ba1 S12 2_656 . 82.02(7)
S11 Ba1 S12 . . 83.72(7)
S Ba1 S12 . . 68.98(4)
O1A Ba1 S12 . 2_656 77.55(16)
O1A Ba1 S12 2_656 2_656 144.47(17)
S11 Ba1 S12 2_656 2_656 83.72(7)
S11 Ba1 S12 . 2_656 82.02(7)
S Ba1 S12 . 2_656 68.99(4)
S12 Ba1 S12 . 2_656 137.97(8)
O1A Ba1 Ba3 . 2_656 109.10(17)
O1A Ba1 Ba3 2_656 2_656 151.2(2)
S11 Ba1 Ba3 2_656 2_656 45.16(5)
S11 Ba1 Ba3 . 2_656 101.89(4)
S Ba1 Ba3 . 2_656 43.847(8)
S12 Ba1 Ba3 . 2_656 101.24(4)
S12 Ba1 Ba3 2_656 2_656 44.59(5)
O1A Ba1 Ba3 . . 151.2(2)
O1A Ba1 Ba3 2_656 . 109.10(17)
S11 Ba1 Ba3 2_656 . 101.89(4)
S11 Ba1 Ba3 . . 45.16(5)
S Ba1 Ba3 . . 43.846(8)
S12 Ba1 Ba3 . . 44.59(5)
S12 Ba1 Ba3 2_656 . 101.24(4)
Ba3 Ba1 Ba3 2_656 . 87.693(17)
O1A Ba1 Ba4 . 2_656 149.9(2)
O1A Ba1 Ba4 2_656 2_656 109.09(19)
S11 Ba1 Ba4 2_656 2_656 44.40(4)
S11 Ba1 Ba4 . 2_656 102.70(5)
S Ba1 Ba4 . 2_656 44.391(9)
S12 Ba1 Ba4 . 2_656 43.72(4)
S12 Ba1 Ba4 2_656 2_656 102.13(5)
Ba3 Ba1 Ba4 2_656 2_656 59.047(10)
Ba3 Ba1 Ba4 . 2_656 58.911(10)
O1A Ba1 Ba4 . . 109.09(19)
O1A Ba1 Ba4 2_656 . 149.9(2)
S11 Ba1 Ba4 2_656 . 102.70(5)
S11 Ba1 Ba4 . . 44.40(4)
S Ba1 Ba4 . . 44.391(9)
S12 Ba1 Ba4 . . 102.13(5)
S12 Ba1 Ba4 2_656 . 43.72(4)
Ba3 Ba1 Ba4 2_656 . 58.910(10)
Ba3 Ba1 Ba4 . . 59.047(10)
Ba4 Ba1 Ba4 2_656 . 88.782(18)
O1B Ba2 O1B 2_656 . 72.4(2)
O1B Ba2 S22 2_656 . 123.71(15)
O1B Ba2 S22 . . 89.69(15)
O1B Ba2 S22 2_656 2_656 89.69(15)
O1B Ba2 S22 . 2_656 123.71(15)
S22 Ba2 S22 . 2_656 140.17(8)
O1B Ba2 S21 2_656 . 79.41(12)
O1B Ba2 S21 . . 139.12(13)
S22 Ba2 S21 . . 81.82(6)
S22 Ba2 S21 2_656 . 84.30(6)
O1B Ba2 S21 2_656 2_656 139.12(13)
O1B Ba2 S21 . 2_656 79.41(12)
S22 Ba2 S21 . 2_656 84.30(6)
S22 Ba2 S21 2_656 2_656 81.82(6)
S21 Ba2 S21 . 2_656 138.45(8)
O1B Ba2 S 2_656 . 143.79(12)
O1B Ba2 S . . 143.79(12)
S22 Ba2 S . . 70.09(4)
S22 Ba2 S 2_656 . 70.08(4)
S21 Ba2 S . . 69.23(4)
S21 Ba2 S 2_656 . 69.23(4)
O1B Ba2 Ba3 2_656 . 119.50(12)
O1B Ba2 Ba3 . . 133.29(15)
S22 Ba2 Ba3 . . 44.79(4)
S22 Ba2 Ba3 2_656 . 102.26(4)
S21 Ba2 Ba3 . . 44.35(4)
S21 Ba2 Ba3 2_656 . 101.37(4)
S Ba2 Ba3 . . 43.111(9)
O1B Ba2 Ba3 2_656 2_656 133.29(15)
O1B Ba2 Ba3 . 2_656 119.50(12)
S22 Ba2 Ba3 . 2_656 102.26(4)
S22 Ba2 Ba3 2_656 2_656 44.79(4)
S21 Ba2 Ba3 . 2_656 101.37(4)
S21 Ba2 Ba3 2_656 2_656 44.35(4)
S Ba2 Ba3 . 2_656 43.110(9)
Ba3 Ba2 Ba3 . 2_656 86.220(17)
O1B Ba2 Ba4 2_656 . 99.76(13)
O1B Ba2 Ba4 . . 167.58(15)
S22 Ba2 Ba4 . . 102.71(5)
S22 Ba2 Ba4 2_656 . 45.26(4)
S21 Ba2 Ba4 . . 44.61(4)
S21 Ba2 Ba4 2_656 . 102.01(4)
S Ba2 Ba4 . . 44.745(9)
Ba3 Ba2 Ba4 . . 58.836(10)
Ba3 Ba2 Ba4 2_656 . 58.699(10)
O1B Ba2 Ba4 2_656 2_656 167.59(15)
O1B Ba2 Ba4 . 2_656 99.76(13)
S22 Ba2 Ba4 . 2_656 45.26(4)
S22 Ba2 Ba4 2_656 2_656 102.71(5)
S21 Ba2 Ba4 . 2_656 102.01(4)
S21 Ba2 Ba4 2_656 2_656 44.61(4)
S Ba2 Ba4 . 2_656 44.744(9)
Ba3 Ba2 Ba4 . 2_656 58.700(10)
Ba3 Ba2 Ba4 2_656 2_656 58.834(10)
Ba4 Ba2 Ba4 . 2_656 89.489(18)
O1C Ba3 S . . 168.81(12)
O1C Ba3 S12 . . 106.37(11)
S Ba3 S12 . . 72.90(6)
O1C Ba3 S21 . . 107.85(11)
S Ba3 S21 . . 72.58(6)
S12 Ba3 S21 . . 145.42(6)
O1C Ba3 S11 . . 96.89(11)
S Ba3 S11 . . 71.94(6)
S12 Ba3 S11 . . 86.29(7)
S21 Ba3 S11 . . 84.92(3)
O1C Ba3 S22 . . 118.50(11)
S Ba3 S22 . . 72.68(6)
S12 Ba3 S22 . . 84.53(4)
S21 Ba3 S22 . . 83.55(7)
S11 Ba3 S22 . . 144.59(6)
O1C Ba3 Ba4 . 2_656 140.60(10)
S Ba3 Ba4 . 2_656 46.151(5)
S12 Ba3 Ba4 . 2_656 45.44(5)
S21 Ba3 Ba4 . 2_656 105.85(4)
S11 Ba3 Ba4 . 2_656 105.88(5)
S22 Ba3 Ba4 . 2_656 46.64(4)
O1C Ba3 Ba1 . . 124.44(10)
S Ba3 Ba1 . . 46.77(7)
S12 Ba3 Ba1 . . 47.28(5)
S21 Ba3 Ba1 . . 106.74(4)
S11 Ba3 Ba1 . . 45.33(5)
S22 Ba3 Ba1 . . 107.38(4)
Ba4 Ba3 Ba1 2_656 . 61.980(9)
O1C Ba3 Ba4 . . 126.16(10)
S Ba3 Ba4 . . 46.026(6)
S12 Ba3 Ba4 . . 107.53(5)
S21 Ba3 Ba4 . . 45.88(4)
S11 Ba3 Ba4 . . 46.06(4)
S22 Ba3 Ba4 . . 105.29(5)
Ba4 Ba3 Ba4 2_656 . 92.171(7)
Ba1 Ba3 Ba4 . . 61.909(9)
O1C Ba3 Ba2 . . 141.59(10)
S Ba3 Ba2 . . 46.28(7)
S12 Ba3 Ba2 . . 105.66(5)
S21 Ba3 Ba2 . . 45.89(4)
S11 Ba3 Ba2 . . 105.80(4)
S22 Ba3 Ba2 . . 45.22(5)
Ba4 Ba3 Ba2 2_656 . 61.084(9)
Ba1 Ba3 Ba2 . . 93.044(7)
Ba4 Ba3 Ba2 . . 61.014(9)
S4B Ba4 S4A . . 13.2(5)
S4B Ba4 S12 . 2_656 125.9(6)
S4A Ba4 S12 . 2_656 113.43(18)
S4B Ba4 S21 . . 92.8(6)
S4A Ba4 S21 . . 105.00(17)
S12 Ba4 S21 2_656 . 141.29(7)
S4B Ba4 S . . 163.2(5)
S4A Ba4 S . . 172.37(7)
S12 Ba4 S 2_656 . 70.81(7)
S21 Ba4 S . . 70.48(6)
S4B Ba4 S11 . . 108.0(4)
S4A Ba4 S11 . . 103.96(12)
S12 Ba4 S11 2_656 . 83.09(7)
S21 Ba4 S11 . . 83.44(3)
S Ba4 S11 . . 69.77(7)
S4B Ba4 S22 . 2_656 110.4(5)
S4A Ba4 S22 . 2_656 115.80(12)
S12 Ba4 S22 2_656 2_656 83.03(3)
S21 Ba4 S22 . 2_656 84.53(6)
S Ba4 S22 . 2_656 70.44(7)
S11 Ba4 S22 . 2_656 140.19(7)
S4B Ba4 Ba3 . 2_656 147.8(4)
S4A Ba4 Ba3 . 2_656 143.49(8)
S12 Ba4 Ba3 2_656 2_656 44.73(5)
S21 Ba4 Ba3 . 2_656 103.59(4)
S Ba4 Ba3 . 2_656 43.965(6)
S11 Ba4 Ba3 . 2_656 101.41(5)
S22 Ba4 Ba3 2_656 2_656 45.65(4)
S4B Ba4 Ba3 . . 122.5(4)
S4A Ba4 Ba3 . . 128.63(8)
S12 Ba4 Ba3 2_656 . 103.05(5)
S21 Ba4 Ba3 . . 45.11(4)
S Ba4 Ba3 . . 43.847(5)
S11 Ba4 Ba3 . . 45.15(5)
S22 Ba4 Ba3 2_656 . 103.04(5)
Ba3 Ba4 Ba3 2_656 . 87.805(7)
S4B Ba4 Ba2 . . 122.5(6)
S4A Ba4 Ba2 . . 135.15(19)
S12 Ba4 Ba2 2_656 . 104.11(5)
S21 Ba4 Ba2 . . 45.39(4)
S Ba4 Ba2 . . 45.77(6)
S11 Ba4 Ba2 . . 104.07(5)
S22 Ba4 Ba2 2_656 . 44.74(5)
Ba3 Ba4 Ba2 2_656 . 60.218(9)
Ba3 Ba4 Ba2 . . 60.150(8)
S4B Ba4 Ba1 . . 143.6(5)
S4A Ba4 Ba1 . . 133.02(17)
S12 Ba4 Ba1 2_656 . 45.60(5)
S21 Ba4 Ba1 . . 103.17(4)
S Ba4 Ba1 . . 45.09(6)
S11 Ba4 Ba1 . . 43.71(5)
S22 Ba4 Ba1 2_656 . 103.59(5)
Ba3 Ba4 Ba1 2_656 . 59.108(9)
Ba3 Ba4 Ba1 . . 59.044(9)
Ba2 Ba4 Ba1 . . 90.864(7)
Ba3 S Ba3 . 2_656 178.77(13)
Ba3 S Ba4 . 2_656 89.886(8)
Ba3 S Ba4 2_656 2_656 90.125(8)
Ba3 S Ba4 . . 90.127(8)
Ba3 S Ba4 2_656 . 89.884(8)
Ba4 S Ba4 2_656 . 178.97(13)
Ba3 S Ba1 . . 89.39(7)
Ba3 S Ba1 2_656 . 89.38(7)
Ba4 S Ba1 2_656 . 90.51(6)
Ba4 S Ba1 . . 90.52(6)
Ba3 S Ba2 . . 90.61(7)
Ba3 S Ba2 2_656 . 90.62(7)
Ba4 S Ba2 2_656 . 89.49(6)
Ba4 S Ba2 . . 89.48(6)
Ba1 S Ba2 . . 180.0
C111 S11 Ba3 . . 125.3(2)
C111 S11 Ba1 . . 116.9(2)
Ba3 S11 Ba1 . . 89.50(7)
C111 S11 Ba4 . . 132.8(2)
Ba3 S11 Ba4 . . 88.79(6)
Ba1 S11 Ba4 . . 91.89(6)
C211 S21 Ba3 . . 108.58(16)
C211 S21 Ba4 . . 118.70(16)
Ba3 S21 Ba4 . . 89.01(6)
C211 S21 Ba2 . . 145.26(16)
Ba3 S21 Ba2 . . 89.76(6)
Ba4 S21 Ba2 . . 89.99(6)
C121 S12 Ba3 . . 113.47(19)
C121 S12 Ba4 . 2_656 127.2(2)
Ba3 S12 Ba4 . 2_656 89.83(6)
C121 S12 Ba1 . . 134.1(2)
Ba3 S12 Ba1 . . 88.14(7)
Ba4 S12 Ba1 2_656 . 90.68(6)
C221 S22 Ba3 . . 108.4(2)
C221 S22 Ba2 . . 119.2(2)
Ba3 S22 Ba2 . . 89.99(7)
C221 S22 Ba4 . 2_656 145.7(2)
Ba3 S22 Ba4 . 2_656 87.72(6)
Ba2 S22 Ba4 . 2_656 90.01(6)
C41 S4A Ba4 . . 107.9(3)
C41 S4B Ba4 . . 108.3(8)
C1A O1A Ba1 . . 165.2(8)
O1A C1A N2A . . 131.6(15)
O1A C1A C6A . . 121.2(12)
N2A C1A C6A . . 107.1(10)
C1A N2A C3A . . 122.2(14)
C1A N2A C4A . . 119.5(15)
C3A N2A C4A . . 117.2(14)
N2A C3A H3AA . . 109.5
N2A C3A H3AB . . 109.5
H3AA C3A H3AB . . 109.5
N2A C3A H3AC . . 109.5
H3AA C3A H3AC . . 109.5
H3AB C3A H3AC . . 109.5
C5A C4A N2A . . 101.2(12)
C5A C4A H4AA . . 129.4
N2A C4A H4AA . . 129.4
C4A C5A C6A . . 110.9(14)
C4A C5A H5AA . . 109.5
C6A C5A H5AA . . 109.5
C4A C5A H5AB . . 109.5
C6A C5A H5AB . . 109.5
H5AA C5A H5AB . . 108.0
C5A C6A C1A . . 97.3(12)
C5A C6A H6AA . . 112.3
C1A C6A H6AA . . 112.3
C5A C6A H6AB . . 112.3
C1A C6A H6AB . . 112.3
H6AA C6A H6AB . . 109.9
C1B O1B Ba2 . . 152.5(5)
O1B C1B N2B . . 126.3(10)
O1B C1B C6B . . 126.0(9)
N2B C1B C6B . . 107.7(8)
C1B N2B C3B . . 123.2(9)
C1B N2B C4B . . 116.7(9)
C3B N2B C4B . . 120.1(9)
N2B C3B H3BA . . 109.5
N2B C3B H3BB . . 109.5
H3BA C3B H3BB . . 109.5
N2B C3B H3BC . . 109.5
H3BA C3B H3BC . . 109.5
H3BB C3B H3BC . . 109.5
N2B C4B C5B . . 102.7(8)
N2B C4B H4BA . . 111.2
C5B C4B H4BA . . 111.2
N2B C4B H4BB . . 111.2
C5B C4B H4BB . . 111.2
H4BA C4B H4BB . . 109.1
C4B C5B C6B . . 106.3(9)
C4B C5B H5BA . . 110.5
C6B C5B H5BA . . 110.5
C4B C5B H5BB . . 110.5
C6B C5B H5BB . . 110.5
H5BA C5B H5BB . . 108.7
C5B C6B C1B . . 103.9(9)
C5B C6B H6BA . . 111.0
C1B C6B H6BA . . 111.0
C5B C6B H6BB . . 111.0
C1B C6B H6BB . . 111.0
H6BA C6B H6BB . . 109.0
C1C O1C Ba3 . . 157.3(4)
O1C C1C N2C . . 125.0(7)
O1C C1C C6C . . 126.8(7)
N2C C1C C6C . . 108.2(6)
C1C N2C C4C . . 114.7(7)
C1C N2C C3C . . 124.3(6)
C4C N2C C3C . . 120.3(7)
N2C C3C H3CA . . 109.5
N2C C3C H3CB . . 109.5
H3CA C3C H3CB . . 109.5
N2C C3C H3CC . . 109.5
H3CA C3C H3CC . . 109.5
H3CB C3C H3CC . . 109.5
N2C C4C C5C . . 104.5(8)
N2C C4C H4CA . . 110.8
C5C C4C H4CA . . 110.8
N2C C4C H4CB . . 110.8
C5C C4C H4CB . . 110.8
H4CA C4C H4CB . . 108.9
C4C C5C C6C . . 104.5(9)
C4C C5C H5CA . . 110.9
C6C C5C H5CA . . 110.9
C4C C5C H5CB . . 110.9
C6C C5C H5CB . . 110.9
H5CA C5C H5CB . . 108.9
C1C C6C C5C . . 103.4(8)
C1C C6C H6CA . . 111.1
C5C C6C H6CA . . 111.1
C1C C6C H6CB . . 111.1
C5C C6C H6CB . . 111.1
H6CA C6C H6CB . . 109.0
C113 C111 C112 . . 109.49(10)
C113 C111 C114 . . 109.47(10)
C112 C111 C114 . . 109.47(10)
C113 C111 C117 . . 66.6(7)
C112 C111 C117 . . 139.1(10)
C114 C111 C117 . . 45.6(7)
C113 C111 C115 . . 140.6(10)
C112 C111 C115 . . 46.2(7)
C114 C111 C115 . . 66.6(7)
C117 C111 C115 . . 109.45(10)
C113 C111 C116 . . 46.2(7)
C112 C111 C116 . . 66.0(8)
C114 C111 C116 . . 139.0(10)
C117 C111 C116 . . 109.44(10)
C115 C111 C116 . . 109.44(10)
C113 C111 S11 . . 108.3(6)
C112 C111 S11 . . 109.8(6)
C114 C111 S11 . . 110.3(6)
C117 C111 S11 . . 109.8(9)
C115 C111 S11 . . 109.5(9)
C116 C111 S11 . . 109.1(9)
C111 C112 H11A . . 109.5
C111 C112 H11B . . 109.5
H11A C112 H11B . . 109.5
C111 C112 H11C . . 109.5
H11A C112 H11C . . 109.5
H11B C112 H11C . . 109.5
C111 C113 H11D . . 109.5
C111 C113 H11E . . 109.5
H11D C113 H11E . . 109.5
C111 C113 H11F . . 109.5
H11D C113 H11F . . 109.5
H11E C113 H11F . . 109.5
C111 C114 H11G . . 109.5
C111 C114 H11H . . 109.5
H11G C114 H11H . . 109.5
C111 C114 H11I . . 109.5
H11G C114 H11I . . 109.5
H11H C114 H11I . . 109.5
C111 C115 H11J . . 109.5
C111 C115 H11K . . 109.5
H11J C115 H11K . . 109.5
C111 C115 H11L . . 109.5
H11J C115 H11L . . 109.5
H11K C115 H11L . . 109.5
C111 C116 H11M . . 109.5
C111 C116 H11N . . 109.5
H11M C116 H11N . . 109.5
C111 C116 H11O . . 109.5
H11M C116 H11O . . 109.5
H11N C116 H11O . . 109.5
C111 C117 H11P . . 109.5
C111 C117 H11Q . . 109.5
H11P C117 H11Q . . 109.5
C111 C117 H11R . . 109.5
H11P C117 H11R . . 109.5
H11Q C117 H11R . . 109.5
C122 C121 C123 . . 109.47(10)
C122 C121 C124 . . 109.46(10)
C123 C121 C124 . . 109.46(10)
C122 C121 S12 . . 108.9(4)
C123 C121 S12 . . 110.0(4)
C124 C121 S12 . . 109.6(4)
C121 C122 H12A . . 109.5
C121 C122 H12B . . 109.5
H12A C122 H12B . . 109.5
C121 C122 H12C . . 109.5
H12A C122 H12C . . 109.5
H12B C122 H12C . . 109.5
C121 C123 H12D . . 109.5
C121 C123 H12E . . 109.5
H12D C123 H12E . . 109.5
C121 C123 H12F . . 109.5
H12D C123 H12F . . 109.5
H12E C123 H12F . . 109.5
C121 C124 H12G . . 109.5
C121 C124 H12H . . 109.5
H12G C124 H12H . . 109.5
C121 C124 H12I . . 109.5
H12G C124 H12I . . 109.5
H12H C124 H12I . . 109.5
C214 C211 C215 . . 135.1(3)
C214 C211 C217 . . 77.1(5)
C215 C211 C217 . . 109.48(9)
C214 C211 C216 . . 35.0(5)
C215 C211 C216 . . 109.47(9)
C217 C211 C216 . . 109.45(9)
C214 C211 C212 . . 109.49(9)
C215 C211 C212 . . 77.1(5)
C217 C211 C212 . . 35.1(5)
C216 C211 C212 . . 135.2(3)
C214 C211 C213 . . 109.49(9)
C215 C211 C213 . . 35.0(5)
C217 C211 C213 . . 135.2(3)
C216 C211 C213 . . 77.1(5)
C212 C211 C213 . . 109.44(9)
C214 C211 S21 . . 109.51(8)
C215 C211 S21 . . 109.49(8)
C217 C211 S21 . . 109.47(8)
C216 C211 S21 . . 109.46(8)
C212 C211 S21 . . 109.47(8)
C213 C211 S21 . . 109.44(8)
C211 C212 H21A . . 109.5
C211 C212 H21B . . 109.5
H21A C212 H21B . . 109.5
C211 C212 H21C . . 109.5
H21A C212 H21C . . 109.5
H21B C212 H21C . . 109.5
C211 C213 H21D . . 109.5
C211 C213 H21E . . 109.5
H21D C213 H21E . . 109.5
C211 C213 H21F . . 109.5
H21D C213 H21F . . 109.5
H21E C213 H21F . . 109.5
C211 C214 H21G . . 109.5
C211 C214 H21H . . 109.5
H21G C214 H21H . . 109.5
C211 C214 H21I . . 109.5
H21G C214 H21I . . 109.5
H21H C214 H21I . . 109.5
C211 C215 H21J . . 109.5
C211 C215 H21K . . 109.5
H21J C215 H21K . . 109.5
C211 C215 H21L . . 109.5
H21J C215 H21L . . 109.5
H21K C215 H21L . . 109.5
C211 C216 H21M . . 109.5
C211 C216 H21N . . 109.5
H21M C216 H21N . . 109.5
C211 C216 H21O . . 109.5
H21M C216 H21O . . 109.5
H21N C216 H21O . . 109.5
C211 C217 H21P . . 109.5
C211 C217 H21Q . . 109.5
H21P C217 H21Q . . 109.5
C211 C217 H21R . . 109.5
H21P C217 H21R . . 109.5
H21Q C217 H21R . . 109.5
C224 C221 C223 . . 109.50(10)
C224 C221 C222 . . 109.48(10)
C223 C221 C222 . . 109.44(10)
C224 C221 S22 . . 109.0(6)
C223 C221 S22 . . 110.7(5)
C222 C221 S22 . . 108.7(5)
C221 C222 H22A . . 109.5
C221 C222 H22B . . 109.5
H22A C222 H22B . . 109.5
C221 C222 H22C . . 109.5
H22A C222 H22C . . 109.5
H22B C222 H22C . . 109.5
C221 C223 H22D . . 109.5
C221 C223 H22E . . 109.5
H22D C223 H22E . . 109.5
C221 C223 H22F . . 109.5
H22D C223 H22F . . 109.5
H22E C223 H22F . . 109.5
C221 C224 H22G . . 109.5
C221 C224 H22H . . 109.5
H22G C224 H22H . . 109.5
C221 C224 H22I . . 109.5
H22G C224 H22I . . 109.5
H22H C224 H22I . . 109.5
C44 C41 C43 . . 107.8(10)
C44 C41 C42 . . 110.1(10)
C43 C41 C42 . . 106.8(8)
C44 C41 S4A . . 115.9(9)
C43 C41 S4A . . 105.8(7)
C42 C41 S4A . . 109.9(6)
C44 C41 S4B . . 94.5(12)
C43 C41 S4B . . 116.0(9)
C42 C41 S4B . . 120.3(9)
S4A C41 S4B . . 21.4(8)
C41 C42 H42A . . 109.5
C41 C42 H42B . . 109.5
H42A C42 H42B . . 109.5
C41 C42 H42C . . 109.5
H42A C42 H42C . . 109.5
H42B C42 H42C . . 109.5
C41 C43 H43A . . 109.5
C41 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
C41 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
C41 C44 H44A . . 112.2
C41 C44 H44B . . 107.4
H44A C44 H44B . . 109.5
C41 C44 H44C . . 108.8
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O1A . 2.699(6)
Ba1 O1A 2_656 2.699(6)
Ba1 S11 2_656 3.184(3)
Ba1 S11 . 3.184(3)
Ba1 S . 3.262(4)
Ba1 S12 . 3.290(3)
Ba1 S12 2_656 3.290(3)
Ba1 Ba3 2_656 4.4763(7)
Ba1 Ba3 . 4.4764(7)
Ba1 Ba4 2_656 4.6049(7)
Ba1 Ba4 . 4.6050(7)
Ba2 O1B 2_656 2.694(5)
Ba2 O1B . 2.694(5)
Ba2 S22 . 3.221(3)
Ba2 S22 2_656 3.221(3)
Ba2 S21 . 3.258(2)
Ba2 S21 2_656 3.258(2)
Ba2 S . 3.279(4)
Ba2 Ba3 . 4.5374(7)
Ba2 Ba3 2_656 4.5375(7)
Ba2 Ba4 . 4.5762(7)
Ba2 Ba4 2_656 4.5762(7)
Ba3 O1C . 2.727(4)
Ba3 S . 3.1011(3)
Ba3 S12 . 3.144(3)
Ba3 S21 . 3.172(2)
Ba3 S11 . 3.174(3)
Ba3 S22 . 3.197(3)
Ba3 Ba4 2_656 4.4671(4)
Ba3 Ba4 . 4.4765(4)
Ba4 S4B . 3.036(18)
Ba4 S4A . 3.148(4)
Ba4 S12 2_656 3.183(3)
Ba4 S21 . 3.214(2)
Ba4 S . 3.2215(3)
Ba4 S11 . 3.224(2)
Ba4 S22 2_656 3.250(2)
Ba4 Ba3 2_656 4.4670(4)
S Ba3 2_656 3.1011(3)
S Ba4 2_656 3.2215(3)
S11 C111 . 1.835(5)
S21 C211 . 1.842(5)
S12 C121 . 1.815(5)
S12 Ba4 2_656 3.183(3)
S22 C221 . 1.853(6)
S22 Ba4 2_656 3.250(2)
S4A C41 . 1.832(9)
S4B C41 . 1.96(2)
O1A C1A . 1.182(10)
C1A N2A . 1.235(14)
C1A C6A . 1.597(17)
N2A C3A . 1.388(18)
N2A C4A . 1.445(17)
C3A H3AA . 0.9600
C3A H3AB . 0.9600
C3A H3AC . 0.9600
C4A C5A . 1.39(2)
C4A H4AA . 0.9300
C5A C6A . 1.559(19)
C5A H5AA . 0.9700
C5A H5AB . 0.9700
C6A H6AA . 0.9700
C6A H6AB . 0.9700
O1B C1B . 1.222(9)
C1B N2B . 1.275(10)
C1B C6B . 1.534(13)
N2B C3B . 1.402(11)
N2B C4B . 1.462(10)
C3B H3BA . 0.9600
C3B H3BB . 0.9600
C3B H3BC . 0.9600
C4B C5B . 1.495(15)
C4B H4BA . 0.9700
C4B H4BB . 0.9700
C5B C6B . 1.508(14)
C5B H5BA . 0.9700
C5B H5BB . 0.9700
C6B H6BA . 0.9700
C6B H6BB . 0.9700
O1C C1C . 1.233(7)
C1C N2C . 1.333(8)
C1C C6C . 1.484(11)
N2C C4C . 1.426(10)
N2C C3C . 1.452(10)
C3C H3CA . 0.9600
C3C H3CB . 0.9600
C3C H3CC . 0.9600
C4C C5C . 1.467(17)
C4C H4CA . 0.9700
C4C H4CB . 0.9700
C5C C6C . 1.567(12)
C5C H5CA . 0.9700
C5C H5CB . 0.9700
C6C H6CA . 0.9700
C6C H6CB . 0.9700
C111 C113 . 1.521(3)
C111 C112 . 1.521(3)
C111 C114 . 1.521(3)
C111 C117 . 1.521(3)
C111 C115 . 1.521(3)
C111 C116 . 1.521(3)
C112 H11A . 0.9600
C112 H11B . 0.9600
C112 H11C . 0.9600
C113 H11D . 0.9600
C113 H11E . 0.9600
C113 H11F . 0.9600
C114 H11G . 0.9600
C114 H11H . 0.9600
C114 H11I . 0.9600
C115 H11J . 0.9600
C115 H11K . 0.9600
C115 H11L . 0.9600
C116 H11M . 0.9600
C116 H11N . 0.9600
C116 H11O . 0.9600
C117 H11P . 0.9600
C117 H11Q . 0.9600
C117 H11R . 0.9600
C121 C122 . 1.521(3)
C121 C123 . 1.521(3)
C121 C124 . 1.521(3)
C122 H12A . 0.9600
C122 H12B . 0.9600
C122 H12C . 0.9600
C123 H12D . 0.9600
C123 H12E . 0.9600
C123 H12F . 0.9600
C124 H12G . 0.9600
C124 H12H . 0.9600
C124 H12I . 0.9600
C211 C214 . 1.521(3)
C211 C215 . 1.521(3)
C211 C217 . 1.521(3)
C211 C216 . 1.521(3)
C211 C212 . 1.521(3)
C211 C213 . 1.522(3)
C212 H21A . 0.9600
C212 H21B . 0.9600
C212 H21C . 0.9600
C213 H21D . 0.9600
C213 H21E . 0.9600
C213 H21F . 0.9600
C214 H21G . 0.9600
C214 H21H . 0.9600
C214 H21I . 0.9600
C215 H21J . 0.9600
C215 H21K . 0.9600
C215 H21L . 0.9600
C216 H21M . 0.9600
C216 H21N . 0.9600
C216 H21O . 0.9600
C217 H21P . 0.9600
C217 H21Q . 0.9600
C217 H21R . 0.9600
C221 C224 . 1.521(3)
C221 C223 . 1.521(3)
C221 C222 . 1.521(3)
C222 H22A . 0.9600
C222 H22B . 0.9600
C222 H22C . 0.9600
C223 H22D . 0.9600
C223 H22E . 0.9600
C223 H22F . 0.9600
C224 H22G . 0.9600
C224 H22H . 0.9600
C224 H22I . 0.9600
C41 C44 . 1.408(16)
C41 C43 . 1.484(13)
C41 C42 . 1.498(12)
C42 H42A . 0.9600
C42 H42B . 0.9600
C42 H42C . 0.9600
C43 H43A . 0.9600
C43 H43B . 0.9600
C43 H43C . 0.9600
C44 H44A . 0.9601
C44 H44B . 0.9600
C44 H44C . 0.9602
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
O1A Ba1 Ba3 O1C . . 43.8(4)
O1A Ba1 Ba3 O1C 2_656 . -32.9(3)
S11 Ba1 Ba3 O1C 2_656 . -145.77(14)
S11 Ba1 Ba3 O1C . . 61.77(14)
S Ba1 Ba3 O1C . . 171.08(13)
S12 Ba1 Ba3 O1C . . -80.33(14)
S12 Ba1 Ba3 O1C 2_656 . 128.37(13)
Ba3 Ba1 Ba3 O1C 2_656 . 171.08(13)
Ba4 Ba1 Ba3 O1C 2_656 . -134.14(13)
Ba4 Ba1 Ba3 O1C . . 116.42(13)
O1A Ba1 Ba3 S . . -127.3(3)
O1A Ba1 Ba3 S 2_656 . 156.0(2)
S11 Ba1 Ba3 S 2_656 . 43.14(5)
S11 Ba1 Ba3 S . . -109.32(6)
S12 Ba1 Ba3 S . . 108.59(6)
S12 Ba1 Ba3 S 2_656 . -42.72(5)
Ba3 Ba1 Ba3 S 2_656 . 0.0
Ba4 Ba1 Ba3 S 2_656 . 54.774(8)
Ba4 Ba1 Ba3 S . . -54.658(8)
O1A Ba1 Ba3 S12 . . 124.1(3)
O1A Ba1 Ba3 S12 2_656 . 47.5(2)
S11 Ba1 Ba3 S12 2_656 . -65.44(8)
S11 Ba1 Ba3 S12 . . 142.10(9)
S Ba1 Ba3 S12 . . -108.59(6)
S12 Ba1 Ba3 S12 2_656 . -151.30(6)
Ba3 Ba1 Ba3 S12 2_656 . -108.59(6)
Ba4 Ba1 Ba3 S12 2_656 . -53.81(6)
Ba4 Ba1 Ba3 S12 . . -163.24(6)
O1A Ba1 Ba3 S21 . . -82.7(3)
O1A Ba1 Ba3 S21 2_656 . -159.3(2)
S11 Ba1 Ba3 S21 2_656 . 87.76(6)
S11 Ba1 Ba3 S21 . . -64.71(7)
S Ba1 Ba3 S21 . . 44.61(4)
S12 Ba1 Ba3 S21 . . 153.20(8)
S12 Ba1 Ba3 S21 2_656 . 1.89(7)
Ba3 Ba1 Ba3 S21 2_656 . 44.61(4)
Ba4 Ba1 Ba3 S21 2_656 . 99.38(5)
Ba4 Ba1 Ba3 S21 . . -10.05(4)
O1A Ba1 Ba3 S11 . . -18.0(3)
O1A Ba1 Ba3 S11 2_656 . -94.6(2)
S11 Ba1 Ba3 S11 2_656 . 152.46(6)
S Ba1 Ba3 S11 . . 109.32(6)
S12 Ba1 Ba3 S11 . . -142.10(9)
S12 Ba1 Ba3 S11 2_656 . 66.60(8)
Ba3 Ba1 Ba3 S11 2_656 . 109.32(6)
Ba4 Ba1 Ba3 S11 2_656 . 164.09(6)
Ba4 Ba1 Ba3 S11 . . 54.66(6)
O1A Ba1 Ba3 S22 . . -171.0(3)
O1A Ba1 Ba3 S22 2_656 . 112.3(2)
S11 Ba1 Ba3 S22 2_656 . -0.60(7)
S11 Ba1 Ba3 S22 . . -153.06(8)
S Ba1 Ba3 S22 . . -43.74(5)
S12 Ba1 Ba3 S22 . . 64.84(7)
S12 Ba1 Ba3 S22 2_656 . -86.46(7)
Ba3 Ba1 Ba3 S22 2_656 . -43.74(5)
Ba4 Ba1 Ba3 S22 2_656 . 11.03(5)
Ba4 Ba1 Ba3 S22 . . -98.40(5)
O1A Ba1 Ba3 Ba4 . 2_656 177.9(3)
O1A Ba1 Ba3 Ba4 2_656 2_656 101.3(2)
S11 Ba1 Ba3 Ba4 2_656 2_656 -11.63(5)
S11 Ba1 Ba3 Ba4 . 2_656 -164.09(6)
S Ba1 Ba3 Ba4 . 2_656 -54.774(8)
S12 Ba1 Ba3 Ba4 . 2_656 53.81(6)
S12 Ba1 Ba3 Ba4 2_656 2_656 -97.49(5)
Ba3 Ba1 Ba3 Ba4 2_656 2_656 -54.775(8)
Ba4 Ba1 Ba3 Ba4 . 2_656 -109.432(14)
O1A Ba1 Ba3 Ba4 . . -72.6(3)
O1A Ba1 Ba3 Ba4 2_656 . -149.3(2)
S11 Ba1 Ba3 Ba4 2_656 . 97.80(5)
S11 Ba1 Ba3 Ba4 . . -54.66(6)
S Ba1 Ba3 Ba4 . . 54.658(8)
S12 Ba1 Ba3 Ba4 . . 163.24(6)
S12 Ba1 Ba3 Ba4 2_656 . 11.94(5)
Ba3 Ba1 Ba3 Ba4 2_656 . 54.657(8)
Ba4 Ba1 Ba3 Ba4 2_656 . 109.432(14)
O1A Ba1 Ba3 Ba2 . . -127.3(3)
O1A Ba1 Ba3 Ba2 2_656 . 156.0(2)
S11 Ba1 Ba3 Ba2 2_656 . 43.14(5)
S11 Ba1 Ba3 Ba2 . . -109.32(6)
S Ba1 Ba3 Ba2 . . 0.0
S12 Ba1 Ba3 Ba2 . . 108.59(6)
S12 Ba1 Ba3 Ba2 2_656 . -42.72(5)
Ba3 Ba1 Ba3 Ba2 2_656 . 0.0
Ba4 Ba1 Ba3 Ba2 2_656 . 54.774(8)
Ba4 Ba1 Ba3 Ba2 . . -54.658(8)
O1B Ba2 Ba3 O1C 2_656 . -29.3(2)
O1B Ba2 Ba3 O1C . . 63.9(2)
S22 Ba2 Ba3 O1C . . 80.24(18)
S22 Ba2 Ba3 O1C 2_656 . -126.05(17)
S21 Ba2 Ba3 O1C . . -57.62(18)
S21 Ba2 Ba3 O1C 2_656 . 149.97(17)
S Ba2 Ba3 O1C . . -168.13(17)
Ba3 Ba2 Ba3 O1C 2_656 . -168.13(17)
Ba4 Ba2 Ba3 O1C . . -112.77(17)
Ba4 Ba2 Ba3 O1C 2_656 . 136.40(17)
O1B Ba2 Ba3 S 2_656 . 138.78(16)
O1B Ba2 Ba3 S . . -128.01(16)
S22 Ba2 Ba3 S . . -111.63(6)
S22 Ba2 Ba3 S 2_656 . 42.08(5)
S21 Ba2 Ba3 S . . 110.50(6)
S21 Ba2 Ba3 S 2_656 . -41.91(4)
Ba3 Ba2 Ba3 S 2_656 . 0.0
Ba4 Ba2 Ba3 S . . 55.353(8)
Ba4 Ba2 Ba3 S 2_656 . -55.471(8)
O1B Ba2 Ba3 S12 2_656 . -174.90(17)
O1B Ba2 Ba3 S12 . . -81.69(16)
S22 Ba2 Ba3 S12 . . -65.31(7)
S22 Ba2 Ba3 S12 2_656 . 88.40(6)
S21 Ba2 Ba3 S12 . . 156.82(8)
S21 Ba2 Ba3 S12 2_656 . 4.41(7)
S Ba2 Ba3 S12 . . 46.32(5)
Ba3 Ba2 Ba3 S12 2_656 . 46.32(5)
Ba4 Ba2 Ba3 S12 . . 101.67(5)
Ba4 Ba2 Ba3 S12 2_656 . -9.15(5)
O1B Ba2 Ba3 S21 2_656 . 28.28(18)
O1B Ba2 Ba3 S21 . . 121.49(17)
S22 Ba2 Ba3 S21 . . 137.86(9)
S22 Ba2 Ba3 S21 2_656 . -68.42(8)
S21 Ba2 Ba3 S21 2_656 . -152.41(6)
S Ba2 Ba3 S21 . . -110.50(6)
Ba3 Ba2 Ba3 S21 2_656 . -110.50(6)
Ba4 Ba2 Ba3 S21 . . -55.15(6)
Ba4 Ba2 Ba3 S21 2_656 . -165.97(6)
O1B Ba2 Ba3 S11 2_656 . 94.55(17)
O1B Ba2 Ba3 S11 . . -172.24(16)
S22 Ba2 Ba3 S11 . . -155.86(8)
S22 Ba2 Ba3 S11 2_656 . -2.15(7)
S21 Ba2 Ba3 S11 . . 66.27(7)
S21 Ba2 Ba3 S11 2_656 . -86.14(6)
S Ba2 Ba3 S11 . . -44.23(5)
Ba3 Ba2 Ba3 S11 2_656 . -44.23(5)
Ba4 Ba2 Ba3 S11 . . 11.12(5)
Ba4 Ba2 Ba3 S11 2_656 . -99.70(5)
O1B Ba2 Ba3 S22 2_656 . -109.59(17)
O1B Ba2 Ba3 S22 . . -16.37(17)
S22 Ba2 Ba3 S22 2_656 . 153.71(6)
S21 Ba2 Ba3 S22 . . -137.86(9)
S21 Ba2 Ba3 S22 2_656 . 69.73(7)
S Ba2 Ba3 S22 . . 111.63(6)
Ba3 Ba2 Ba3 S22 2_656 . 111.63(6)
Ba4 Ba2 Ba3 S22 . . 166.98(6)
Ba4 Ba2 Ba3 S22 2_656 . 56.16(6)
O1B Ba2 Ba3 Ba4 2_656 2_656 -165.75(16)
O1B Ba2 Ba3 Ba4 . 2_656 -72.54(16)
S22 Ba2 Ba3 Ba4 . 2_656 -56.16(6)
S22 Ba2 Ba3 Ba4 2_656 2_656 97.55(5)
S21 Ba2 Ba3 Ba4 . 2_656 165.97(6)
S21 Ba2 Ba3 Ba4 2_656 2_656 13.57(4)
S Ba2 Ba3 Ba4 . 2_656 55.471(8)
Ba3 Ba2 Ba3 Ba4 2_656 2_656 55.471(8)
Ba4 Ba2 Ba3 Ba4 . 2_656 110.824(14)
O1B Ba2 Ba3 Ba1 2_656 . 138.78(16)
O1B Ba2 Ba3 Ba1 . . -128.01(16)
S22 Ba2 Ba3 Ba1 . . -111.63(6)
S22 Ba2 Ba3 Ba1 2_656 . 42.08(5)
S21 Ba2 Ba3 Ba1 . . 110.50(6)
S21 Ba2 Ba3 Ba1 2_656 . -41.91(4)
S Ba2 Ba3 Ba1 . . 0.0
Ba3 Ba2 Ba3 Ba1 2_656 . 0.0
Ba4 Ba2 Ba3 Ba1 . . 55.353(8)
Ba4 Ba2 Ba3 Ba1 2_656 . -55.471(8)
O1B Ba2 Ba3 Ba4 2_656 . 83.43(16)
O1B Ba2 Ba3 Ba4 . . 176.64(16)
S22 Ba2 Ba3 Ba4 . . -166.98(6)
S22 Ba2 Ba3 Ba4 2_656 . -13.27(5)
S21 Ba2 Ba3 Ba4 . . 55.15(6)
S21 Ba2 Ba3 Ba4 2_656 . -97.26(4)
S Ba2 Ba3 Ba4 . . -55.353(8)
Ba3 Ba2 Ba3 Ba4 2_656 . -55.353(8)
Ba4 Ba2 Ba3 Ba4 2_656 . -110.824(14)
O1C Ba3 Ba4 S4B . . 23.1(7)
S Ba3 Ba4 S4B . . -167.4(7)
S12 Ba3 Ba4 S4B . . 149.8(7)
S21 Ba3 Ba4 S4B . . -56.5(7)
S11 Ba3 Ba4 S4B . . 83.3(7)
S22 Ba3 Ba4 S4B . . -121.2(7)
Ba4 Ba3 Ba4 S4B 2_656 . -166.6(7)
Ba1 Ba3 Ba4 S4B . . 136.9(7)
Ba2 Ba3 Ba4 S4B . . -111.7(7)
O1C Ba3 Ba4 S4A . . 8.8(3)
S Ba3 Ba4 S4A . . 178.3(3)
S12 Ba3 Ba4 S4A . . 135.5(2)
S21 Ba3 Ba4 S4A . . -70.8(2)
S11 Ba3 Ba4 S4A . . 68.9(2)
S22 Ba3 Ba4 S4A . . -135.5(2)
Ba4 Ba3 Ba4 S4A 2_656 . 179.0(2)
Ba1 Ba3 Ba4 S4A . . 122.6(2)
Ba2 Ba3 Ba4 S4A . . -126.0(2)
O1C Ba3 Ba4 S12 . 2_656 -126.26(13)
S Ba3 Ba4 S12 . 2_656 43.24(10)
S12 Ba3 Ba4 S12 . 2_656 0.40(7)
S21 Ba3 Ba4 S12 . 2_656 154.11(8)
S11 Ba3 Ba4 S12 . 2_656 -66.12(8)
S22 Ba3 Ba4 S12 . 2_656 89.40(7)
Ba4 Ba3 Ba4 S12 2_656 2_656 43.98(5)
Ba1 Ba3 Ba4 S12 . 2_656 -12.44(5)
Ba2 Ba3 Ba4 S12 . 2_656 98.94(5)
O1C Ba3 Ba4 S21 . . 79.64(13)
S Ba3 Ba4 S21 . . -110.87(11)
S12 Ba3 Ba4 S21 . . -153.71(8)
S11 Ba3 Ba4 S21 . . 139.77(4)
S22 Ba3 Ba4 S21 . . -64.70(7)
Ba4 Ba3 Ba4 S21 2_656 . -110.12(6)
Ba1 Ba3 Ba4 S21 . . -166.54(6)
Ba2 Ba3 Ba4 S21 . . -55.17(6)
O1C Ba3 Ba4 S . . -169.50(16)
S12 Ba3 Ba4 S . . -42.84(10)
S21 Ba3 Ba4 S . . 110.87(11)
S11 Ba3 Ba4 S . . -109.36(11)
S22 Ba3 Ba4 S . . 46.16(10)
Ba4 Ba3 Ba4 S 2_656 . 0.74(9)
Ba1 Ba3 Ba4 S . . -55.67(9)
Ba2 Ba3 Ba4 S . . 55.70(9)
O1C Ba3 Ba4 S11 . . -60.14(14)
S Ba3 Ba4 S11 . . 109.36(11)
S12 Ba3 Ba4 S11 . . 66.52(8)
S21 Ba3 Ba4 S11 . . -139.77(4)
S22 Ba3 Ba4 S11 . . 155.52(8)
Ba4 Ba3 Ba4 S11 2_656 . 110.10(7)
Ba1 Ba3 Ba4 S11 . . 53.68(7)
Ba2 Ba3 Ba4 S11 . . 165.06(7)
O1C Ba3 Ba4 S22 . 2_656 147.99(13)
S Ba3 Ba4 S22 . 2_656 -42.51(10)
S12 Ba3 Ba4 S22 . 2_656 -85.35(7)
S21 Ba3 Ba4 S22 . 2_656 68.36(7)
S11 Ba3 Ba4 S22 . 2_656 -151.87(8)
S22 Ba3 Ba4 S22 . 2_656 3.65(7)
Ba4 Ba3 Ba4 S22 2_656 2_656 -41.77(5)
Ba1 Ba3 Ba4 S22 . 2_656 -98.18(5)
Ba2 Ba3 Ba4 S22 . 2_656 13.19(4)
O1C Ba3 Ba4 Ba3 . 2_656 -168.64(12)
S Ba3 Ba4 Ba3 . 2_656 0.85(9)
S12 Ba3 Ba4 Ba3 . 2_656 -41.99(5)
S21 Ba3 Ba4 Ba3 . 2_656 111.72(6)
S11 Ba3 Ba4 Ba3 . 2_656 -108.50(7)
S22 Ba3 Ba4 Ba3 . 2_656 47.02(5)
Ba4 Ba3 Ba4 Ba3 2_656 2_656 1.60(2)
Ba1 Ba3 Ba4 Ba3 . 2_656 -54.820(12)
Ba2 Ba3 Ba4 Ba3 . 2_656 56.557(12)
O1C Ba3 Ba4 Ba2 . . 134.80(12)
S Ba3 Ba4 Ba2 . . -55.70(9)
S12 Ba3 Ba4 Ba2 . . -98.54(5)
S21 Ba3 Ba4 Ba2 . . 55.17(6)
S11 Ba3 Ba4 Ba2 . . -165.06(7)
S22 Ba3 Ba4 Ba2 . . -9.54(5)
Ba4 Ba3 Ba4 Ba2 2_656 . -54.959(14)
Ba1 Ba3 Ba4 Ba2 . . -111.377(7)
O1C Ba3 Ba4 Ba1 . . -113.82(12)
S Ba3 Ba4 Ba1 . . 55.67(9)
S12 Ba3 Ba4 Ba1 . . 12.83(5)
S21 Ba3 Ba4 Ba1 . . 166.54(6)
S11 Ba3 Ba4 Ba1 . . -53.68(7)
S22 Ba3 Ba4 Ba1 . . 101.84(5)
Ba4 Ba3 Ba4 Ba1 2_656 . 56.418(14)
Ba2 Ba3 Ba4 Ba1 . . 111.377(7)
O1B Ba2 Ba4 S4B 2_656 . -7.1(5)
O1B Ba2 Ba4 S4B . . -56.9(7)
S22 Ba2 Ba4 S4B . . 121.0(5)
S22 Ba2 Ba4 S4B 2_656 . -86.8(5)
S21 Ba2 Ba4 S4B . . 56.8(5)
S21 Ba2 Ba4 S4B 2_656 . -152.2(5)
S Ba2 Ba4 S4B . . 164.6(5)
Ba3 Ba2 Ba4 S4B . . 111.6(5)
Ba3 Ba2 Ba4 S4B 2_656 . -142.3(5)
Ba4 Ba2 Ba4 S4B 2_656 . 164.6(5)
O1B Ba2 Ba4 S4A 2_656 . -2.33(17)
O1B Ba2 Ba4 S4A . . -52.2(5)
S22 Ba2 Ba4 S4A . . 125.70(11)
S22 Ba2 Ba4 S4A 2_656 . -82.07(12)
S21 Ba2 Ba4 S4A . . 61.57(11)
S21 Ba2 Ba4 S4A 2_656 . -147.52(11)
S Ba2 Ba4 S4A . . 169.34(10)
Ba3 Ba2 Ba4 S4A . . 116.34(10)
Ba3 Ba2 Ba4 S4A 2_656 . -137.54(10)
Ba4 Ba2 Ba4 S4A 2_656 . 169.35(10)
O1B Ba2 Ba4 S12 2_656 2_656 144.19(15)
O1B Ba2 Ba4 S12 . 2_656 94.3(5)
S22 Ba2 Ba4 S12 . 2_656 -87.78(7)
S22 Ba2 Ba4 S12 2_656 2_656 64.45(8)
S21 Ba2 Ba4 S12 . 2_656 -151.91(8)
S21 Ba2 Ba4 S12 2_656 2_656 -1.00(7)
S Ba2 Ba4 S12 . 2_656 -44.14(5)
Ba3 Ba2 Ba4 S12 . 2_656 -97.14(5)
Ba3 Ba2 Ba4 S12 2_656 2_656 8.98(5)
Ba4 Ba2 Ba4 S12 2_656 2_656 -44.13(5)
O1B Ba2 Ba4 S21 2_656 . -63.90(15)
O1B Ba2 Ba4 S21 . . -113.8(5)
S22 Ba2 Ba4 S21 . . 64.13(8)
S22 Ba2 Ba4 S21 2_656 . -143.64(9)
S21 Ba2 Ba4 S21 2_656 . 150.91(6)
S Ba2 Ba4 S21 . . 107.78(6)
Ba3 Ba2 Ba4 S21 . . 54.77(6)
Ba3 Ba2 Ba4 S21 2_656 . 160.89(6)
Ba4 Ba2 Ba4 S21 2_656 . 107.78(6)
O1B Ba2 Ba4 S 2_656 . -171.68(14)
O1B Ba2 Ba4 S . . 138.4(5)
S22 Ba2 Ba4 S . . -43.64(4)
S22 Ba2 Ba4 S 2_656 . 108.58(6)
S21 Ba2 Ba4 S . . -107.78(6)
S21 Ba2 Ba4 S 2_656 . 43.14(5)
Ba3 Ba2 Ba4 S . . -53.002(8)
Ba3 Ba2 Ba4 S 2_656 . 53.112(8)
Ba4 Ba2 Ba4 S 2_656 . 0.0
O1B Ba2 Ba4 S11 2_656 . -129.54(15)
O1B Ba2 Ba4 S11 . . -179.4(5)
S22 Ba2 Ba4 S11 . . -1.50(7)
S22 Ba2 Ba4 S11 2_656 . 150.72(8)
S21 Ba2 Ba4 S11 . . -65.63(7)
S21 Ba2 Ba4 S11 2_656 . 85.28(6)
S Ba2 Ba4 S11 . . 42.14(5)
Ba3 Ba2 Ba4 S11 . . -10.86(5)
Ba3 Ba2 Ba4 S11 2_656 . 95.25(5)
Ba4 Ba2 Ba4 S11 2_656 . 42.14(5)
O1B Ba2 Ba4 S22 2_656 2_656 79.74(15)
O1B Ba2 Ba4 S22 . 2_656 29.9(5)
S22 Ba2 Ba4 S22 . 2_656 -152.22(6)
S21 Ba2 Ba4 S22 . 2_656 143.64(9)
S21 Ba2 Ba4 S22 2_656 2_656 -65.44(8)
S Ba2 Ba4 S22 . 2_656 -108.58(6)
Ba3 Ba2 Ba4 S22 . 2_656 -161.59(6)
Ba3 Ba2 Ba4 S22 2_656 2_656 -55.47(6)
Ba4 Ba2 Ba4 S22 2_656 2_656 -108.58(6)
O1B Ba2 Ba4 Ba3 2_656 2_656 135.21(14)
O1B Ba2 Ba4 Ba3 . 2_656 85.3(5)
S22 Ba2 Ba4 Ba3 . 2_656 -96.75(5)
S22 Ba2 Ba4 Ba3 2_656 2_656 55.47(6)
S21 Ba2 Ba4 Ba3 . 2_656 -160.89(6)
S21 Ba2 Ba4 Ba3 2_656 2_656 -9.97(5)
S Ba2 Ba4 Ba3 . 2_656 -53.112(8)
Ba3 Ba2 Ba4 Ba3 . 2_656 -106.114(14)
Ba4 Ba2 Ba4 Ba3 2_656 2_656 -53.110(8)
O1B Ba2 Ba4 Ba3 2_656 . -118.68(14)
O1B Ba2 Ba4 Ba3 . . -168.6(5)
S22 Ba2 Ba4 Ba3 . . 9.36(4)
S22 Ba2 Ba4 Ba3 2_656 . 161.59(6)
S21 Ba2 Ba4 Ba3 . . -54.77(6)
S21 Ba2 Ba4 Ba3 2_656 . 96.14(5)
S Ba2 Ba4 Ba3 . . 53.002(7)
Ba3 Ba2 Ba4 Ba3 2_656 . 106.114(14)
Ba4 Ba2 Ba4 Ba3 2_656 . 53.004(8)
O1B Ba2 Ba4 Ba1 2_656 . -171.68(14)
O1B Ba2 Ba4 Ba1 . . 138.4(5)
S22 Ba2 Ba4 Ba1 . . -43.64(4)
S22 Ba2 Ba4 Ba1 2_656 . 108.58(6)
S21 Ba2 Ba4 Ba1 . . -107.78(6)
S21 Ba2 Ba4 Ba1 2_656 . 43.14(5)
S Ba2 Ba4 Ba1 . . 0.0
Ba3 Ba2 Ba4 Ba1 . . -53.002(8)
Ba3 Ba2 Ba4 Ba1 2_656 . 53.112(8)
Ba4 Ba2 Ba4 Ba1 2_656 . 0.0
O1A Ba1 Ba4 S4B . . 46.9(8)
O1A Ba1 Ba4 S4B 2_656 . -29.9(8)
S11 Ba1 Ba4 S4B 2_656 . 159.6(8)
S11 Ba1 Ba4 S4B . . -48.2(8)
S Ba1 Ba4 S4B . . -157.9(8)
S12 Ba1 Ba4 S4B . . -115.9(8)
S12 Ba1 Ba4 S4B 2_656 . 93.1(8)
Ba3 Ba1 Ba4 S4B 2_656 . 148.1(8)
Ba3 Ba1 Ba4 S4B . . -104.0(8)
Ba4 Ba1 Ba4 S4B 2_656 . -157.9(8)
O1A Ba1 Ba4 S4A . . 35.0(2)
O1A Ba1 Ba4 S4A 2_656 . -41.7(3)
S11 Ba1 Ba4 S4A 2_656 . 147.78(14)
S11 Ba1 Ba4 S4A . . -60.09(15)
S Ba1 Ba4 S4A . . -169.73(13)
S12 Ba1 Ba4 S4A . . -127.79(14)
S12 Ba1 Ba4 S4A 2_656 . 81.22(14)
Ba3 Ba1 Ba4 S4A 2_656 . 136.28(13)
Ba3 Ba1 Ba4 S4A . . -115.85(13)
Ba4 Ba1 Ba4 S4A 2_656 . -169.73(13)
O1A Ba1 Ba4 S12 . 2_656 -46.2(2)
O1A Ba1 Ba4 S12 2_656 2_656 -123.0(3)
S11 Ba1 Ba4 S12 2_656 2_656 66.55(8)
S11 Ba1 Ba4 S12 . 2_656 -141.32(10)
S Ba1 Ba4 S12 . 2_656 109.05(7)
S12 Ba1 Ba4 S12 . 2_656 150.98(6)
Ba3 Ba1 Ba4 S12 2_656 2_656 55.06(7)
Ba3 Ba1 Ba4 S12 . 2_656 162.93(7)
Ba4 Ba1 Ba4 S12 2_656 2_656 109.05(7)
O1A Ba1 Ba4 S21 . . 160.6(2)
O1A Ba1 Ba4 S21 2_656 . 83.9(3)
S11 Ba1 Ba4 S21 2_656 . -86.63(6)
S11 Ba1 Ba4 S21 . . 65.51(8)
S Ba1 Ba4 S21 . . -44.13(4)
S12 Ba1 Ba4 S21 . . -2.20(6)
S12 Ba1 Ba4 S21 2_656 . -153.18(8)
Ba3 Ba1 Ba4 S21 2_656 . -98.12(4)
Ba3 Ba1 Ba4 S21 . . 9.75(4)
Ba4 Ba1 Ba4 S21 2_656 . -44.13(4)
O1A Ba1 Ba4 S . . -155.3(2)
O1A Ba1 Ba4 S 2_656 . 128.0(3)
S11 Ba1 Ba4 S 2_656 . -42.50(5)
S11 Ba1 Ba4 S . . 109.63(7)
S12 Ba1 Ba4 S . . 41.93(5)
S12 Ba1 Ba4 S 2_656 . -109.05(7)
Ba3 Ba1 Ba4 S 2_656 . -53.992(8)
Ba3 Ba1 Ba4 S . . 53.877(7)
Ba4 Ba1 Ba4 S 2_656 . 0.0
O1A Ba1 Ba4 S11 . . 95.1(2)
O1A Ba1 Ba4 S11 2_656 . 18.4(3)
S11 Ba1 Ba4 S11 2_656 . -152.13(6)
S Ba1 Ba4 S11 . . -109.63(7)
S12 Ba1 Ba4 S11 . . -67.70(8)
S12 Ba1 Ba4 S11 2_656 . 141.32(10)
Ba3 Ba1 Ba4 S11 2_656 . -163.62(7)
Ba3 Ba1 Ba4 S11 . . -55.76(7)
Ba4 Ba1 Ba4 S11 2_656 . -109.63(7)
O1A Ba1 Ba4 S22 . 2_656 -111.9(2)
O1A Ba1 Ba4 S22 2_656 2_656 171.3(3)
S11 Ba1 Ba4 S22 2_656 2_656 0.84(7)
S11 Ba1 Ba4 S22 . 2_656 152.98(8)
S Ba1 Ba4 S22 . 2_656 43.34(5)
S12 Ba1 Ba4 S22 . 2_656 85.27(7)
S12 Ba1 Ba4 S22 2_656 2_656 -65.71(8)
Ba3 Ba1 Ba4 S22 2_656 2_656 -10.65(5)
Ba3 Ba1 Ba4 S22 . 2_656 97.22(5)
Ba4 Ba1 Ba4 S22 2_656 2_656 43.34(5)
O1A Ba1 Ba4 Ba3 . 2_656 -101.3(2)
O1A Ba1 Ba4 Ba3 2_656 2_656 -178.0(3)
S11 Ba1 Ba4 Ba3 2_656 2_656 11.49(5)
S11 Ba1 Ba4 Ba3 . 2_656 163.62(7)
S Ba1 Ba4 Ba3 . 2_656 53.992(8)
S12 Ba1 Ba4 Ba3 . 2_656 95.92(5)
S12 Ba1 Ba4 Ba3 2_656 2_656 -55.06(7)
Ba3 Ba1 Ba4 Ba3 . 2_656 107.868(13)
Ba4 Ba1 Ba4 Ba3 2_656 2_656 53.990(8)
O1A Ba1 Ba4 Ba3 . . 150.9(2)
O1A Ba1 Ba4 Ba3 2_656 . 74.1(3)
S11 Ba1 Ba4 Ba3 2_656 . -96.38(5)
S11 Ba1 Ba4 Ba3 . . 55.76(7)
S Ba1 Ba4 Ba3 . . -53.877(7)
S12 Ba1 Ba4 Ba3 . . -11.95(5)
S12 Ba1 Ba4 Ba3 2_656 . -162.93(7)
Ba3 Ba1 Ba4 Ba3 2_656 . -107.868(13)
Ba4 Ba1 Ba4 Ba3 2_656 . -53.878(7)
O1A Ba1 Ba4 Ba2 . . -155.3(2)
O1A Ba1 Ba4 Ba2 2_656 . 128.0(3)
S11 Ba1 Ba4 Ba2 2_656 . -42.50(5)
S11 Ba1 Ba4 Ba2 . . 109.63(7)
S Ba1 Ba4 Ba2 . . 0.0
S12 Ba1 Ba4 Ba2 . . 41.93(5)
S12 Ba1 Ba4 Ba2 2_656 . -109.05(7)
Ba3 Ba1 Ba4 Ba2 2_656 . -53.992(8)
Ba3 Ba1 Ba4 Ba2 . . 53.877(7)
Ba4 Ba1 Ba4 Ba2 2_656 . 0.0
O1C Ba3 S Ba3 . 2_656 -41.2(6)
S12 Ba3 S Ba3 . 2_656 46.79(6)
S21 Ba3 S Ba3 . 2_656 -135.16(5)
S11 Ba3 S Ba3 . 2_656 -44.89(5)
S22 Ba3 S Ba3 . 2_656 136.30(6)
Ba4 Ba3 S Ba3 2_656 2_656 90.54(7)
Ba1 Ba3 S Ba3 . 2_656 0.021(7)
Ba4 Ba3 S Ba3 . 2_656 -90.49(7)
Ba2 Ba3 S Ba3 . 2_656 -179.979(8)
O1C Ba3 S Ba4 . 2_656 -131.7(6)
S12 Ba3 S Ba4 . 2_656 -43.75(7)
S21 Ba3 S Ba4 . 2_656 134.30(9)
S11 Ba3 S Ba4 . 2_656 -135.42(9)
S22 Ba3 S Ba4 . 2_656 45.76(7)
Ba1 Ba3 S Ba4 . 2_656 -90.52(6)
Ba4 Ba3 S Ba4 . 2_656 178.97(13)
Ba2 Ba3 S Ba4 . 2_656 89.48(6)
O1C Ba3 S Ba4 . . 49.3(6)
S12 Ba3 S Ba4 . . 137.28(9)
S21 Ba3 S Ba4 . . -44.67(7)
S11 Ba3 S Ba4 . . 45.61(7)
S22 Ba3 S Ba4 . . -133.21(9)
Ba4 Ba3 S Ba4 2_656 . -178.97(13)
Ba1 Ba3 S Ba4 . . 90.52(6)
Ba2 Ba3 S Ba4 . . -89.48(6)
O1C Ba3 S Ba1 . . -41.2(6)
S12 Ba3 S Ba1 . . 46.77(5)
S21 Ba3 S Ba1 . . -135.18(5)
S11 Ba3 S Ba1 . . -44.91(5)
S22 Ba3 S Ba1 . . 136.28(5)
Ba4 Ba3 S Ba1 2_656 . 90.52(6)
Ba4 Ba3 S Ba1 . . -90.52(6)
Ba2 Ba3 S Ba1 . . 180.0
O1C Ba3 S Ba2 . . 138.8(6)
S12 Ba3 S Ba2 . . -133.23(5)
S21 Ba3 S Ba2 . . 44.82(5)
S11 Ba3 S Ba2 . . 135.09(5)
S22 Ba3 S Ba2 . . -43.72(5)
Ba4 Ba3 S Ba2 2_656 . -89.48(6)
Ba1 Ba3 S Ba2 . . 180.0
Ba4 Ba3 S Ba2 . . 89.48(6)
S4B Ba4 S Ba3 . . 39.7(16)
S4A Ba4 S Ba3 . . -10.1(15)
S12 Ba4 S Ba3 2_656 . -135.04(10)
S21 Ba4 S Ba3 . . 44.62(7)
S11 Ba4 S Ba3 . . -45.47(7)
S22 Ba4 S Ba3 2_656 . 135.68(10)
Ba3 Ba4 S Ba3 2_656 . -178.77(13)
Ba2 Ba4 S Ba3 . . 90.61(7)
Ba1 Ba4 S Ba3 . . -89.39(7)
S4B Ba4 S Ba3 . 2_656 -141.5(16)
S4A Ba4 S Ba3 . 2_656 168.7(15)
S12 Ba4 S Ba3 2_656 2_656 43.73(7)
S21 Ba4 S Ba3 . 2_656 -136.61(9)
S11 Ba4 S Ba3 . 2_656 133.30(9)
S22 Ba4 S Ba3 2_656 2_656 -45.54(7)
Ba3 Ba4 S Ba3 . 2_656 178.77(13)
Ba2 Ba4 S Ba3 . 2_656 -90.62(7)
Ba1 Ba4 S Ba3 . 2_656 89.38(7)
S4B Ba4 S Ba4 . 2_656 -51.0(16)
S4A Ba4 S Ba4 . 2_656 -100.8(15)
S12 Ba4 S Ba4 2_656 2_656 134.22(5)
S21 Ba4 S Ba4 . 2_656 -46.12(6)
S11 Ba4 S Ba4 . 2_656 -136.21(6)
S22 Ba4 S Ba4 2_656 2_656 44.94(5)
Ba3 Ba4 S Ba4 2_656 2_656 90.49(6)
Ba3 Ba4 S Ba4 . 2_656 -90.74(9)
Ba2 Ba4 S Ba4 . 2_656 -0.13(2)
Ba1 Ba4 S Ba4 . 2_656 179.87(2)
S4B Ba4 S Ba1 . . 129.1(16)
S4A Ba4 S Ba1 . . 79.3(15)
S12 Ba4 S Ba1 2_656 . -45.65(5)
S21 Ba4 S Ba1 . . 134.01(4)
S11 Ba4 S Ba1 . . 43.92(5)
S22 Ba4 S Ba1 2_656 . -134.93(5)
Ba3 Ba4 S Ba1 2_656 . -89.38(7)
Ba3 Ba4 S Ba1 . . 89.39(7)
Ba2 Ba4 S Ba1 . . 180.0
S4B Ba4 S Ba2 . . -50.9(16)
S4A Ba4 S Ba2 . . -100.7(15)
S12 Ba4 S Ba2 2_656 . 134.35(5)
S21 Ba4 S Ba2 . . -45.99(4)
S11 Ba4 S Ba2 . . -136.08(5)
S22 Ba4 S Ba2 2_656 . 45.07(5)
Ba3 Ba4 S Ba2 2_656 . 90.62(7)
Ba3 Ba4 S Ba2 . . -90.61(7)
Ba1 Ba4 S Ba2 . . 180.0
O1A Ba1 S Ba3 . . 135.9(4)
O1A Ba1 S Ba3 2_656 . -44.1(4)
S11 Ba1 S Ba3 2_656 . -134.50(5)
S11 Ba1 S Ba3 . . 45.50(5)
S12 Ba1 S Ba3 . . -45.46(5)
S12 Ba1 S Ba3 2_656 . 134.54(5)
Ba3 Ba1 S Ba3 2_656 . 180.0
Ba4 Ba1 S Ba3 2_656 . -89.881(8)
Ba4 Ba1 S Ba3 . . 90.122(8)
O1A Ba1 S Ba3 . 2_656 -44.1(4)
O1A Ba1 S Ba3 2_656 2_656 135.9(4)
S11 Ba1 S Ba3 2_656 2_656 45.50(5)
S11 Ba1 S Ba3 . 2_656 -134.50(5)
S12 Ba1 S Ba3 . 2_656 134.54(5)
S12 Ba1 S Ba3 2_656 2_656 -45.46(5)
Ba3 Ba1 S Ba3 . 2_656 180.0
Ba4 Ba1 S Ba3 2_656 2_656 90.120(8)
Ba4 Ba1 S Ba3 . 2_656 -89.878(8)
O1A Ba1 S Ba4 . 2_656 -134.2(4)
O1A Ba1 S Ba4 2_656 2_656 45.8(4)
S11 Ba1 S Ba4 2_656 2_656 -44.62(5)
S11 Ba1 S Ba4 . 2_656 135.38(5)
S12 Ba1 S Ba4 . 2_656 44.42(5)
S12 Ba1 S Ba4 2_656 2_656 -135.58(5)
Ba3 Ba1 S Ba4 2_656 2_656 -90.120(8)
Ba3 Ba1 S Ba4 . 2_656 89.881(8)
Ba4 Ba1 S Ba4 . 2_656 180.0
O1A Ba1 S Ba4 . . 45.8(4)
O1A Ba1 S Ba4 2_656 . -134.2(4)
S11 Ba1 S Ba4 2_656 . 135.38(5)
S11 Ba1 S Ba4 . . -44.62(5)
S12 Ba1 S Ba4 . . -135.58(5)
S12 Ba1 S Ba4 2_656 . 44.42(5)
Ba3 Ba1 S Ba4 2_656 . 89.878(8)
Ba3 Ba1 S Ba4 . . -90.122(8)
Ba4 Ba1 S Ba4 2_656 . 180.0
O1A Ba1 S Ba2 . . 15E1(10)
O1A Ba1 S Ba2 2_656 . -4E1(10)
S11 Ba1 S Ba2 2_656 . -13E1(10)
S11 Ba1 S Ba2 . . 5E1(10)
S12 Ba1 S Ba2 . . -4E1(10)
S12 Ba1 S Ba2 2_656 . 14E1(10)
Ba3 Ba1 S Ba2 2_656 . -17E1(10)
Ba3 Ba1 S Ba2 . . 1E1(10)
Ba4 Ba1 S Ba2 2_656 . -8E1(10)
Ba4 Ba1 S Ba2 . . 10E1(10)
O1B Ba2 S Ba3 2_656 . -76.1(2)
O1B Ba2 S Ba3 . . 103.9(2)
S22 Ba2 S Ba3 . . 44.15(5)
S22 Ba2 S Ba3 2_656 . -135.85(5)
S21 Ba2 S Ba3 . . -44.45(5)
S21 Ba2 S Ba3 2_656 . 135.55(5)
Ba3 Ba2 S Ba3 2_656 . 180.0
Ba4 Ba2 S Ba3 . . -90.122(8)
Ba4 Ba2 S Ba3 2_656 . 89.881(8)
O1B Ba2 S Ba3 2_656 2_656 103.9(2)
O1B Ba2 S Ba3 . 2_656 -76.1(2)
S22 Ba2 S Ba3 . 2_656 -135.85(5)
S22 Ba2 S Ba3 2_656 2_656 44.15(5)
S21 Ba2 S Ba3 . 2_656 135.55(5)
S21 Ba2 S Ba3 2_656 2_656 -44.45(5)
Ba3 Ba2 S Ba3 . 2_656 180.0
Ba4 Ba2 S Ba3 . 2_656 89.878(8)
Ba4 Ba2 S Ba3 2_656 2_656 -90.120(8)
O1B Ba2 S Ba4 2_656 2_656 -166.0(2)
O1B Ba2 S Ba4 . 2_656 14.0(2)
S22 Ba2 S Ba4 . 2_656 -45.73(5)
S22 Ba2 S Ba4 2_656 2_656 134.27(5)
S21 Ba2 S Ba4 . 2_656 -134.33(5)
S21 Ba2 S Ba4 2_656 2_656 45.67(5)
Ba3 Ba2 S Ba4 . 2_656 -89.881(8)
Ba3 Ba2 S Ba4 2_656 2_656 90.120(8)
Ba4 Ba2 S Ba4 . 2_656 180.0
O1B Ba2 S Ba4 2_656 . 14.0(2)
O1B Ba2 S Ba4 . . -166.0(2)
S22 Ba2 S Ba4 . . 134.27(5)
S22 Ba2 S Ba4 2_656 . -45.73(5)
S21 Ba2 S Ba4 . . 45.67(5)
S21 Ba2 S Ba4 2_656 . -134.33(5)
Ba3 Ba2 S Ba4 . . 90.122(8)
Ba3 Ba2 S Ba4 2_656 . -89.878(8)
Ba4 Ba2 S Ba4 2_656 . 180.0
O1B Ba2 S Ba1 2_656 . -9E1(8)
O1B Ba2 S Ba1 . . 10E1(10)
S22 Ba2 S Ba1 . . 4E1(8)
S22 Ba2 S Ba1 2_656 . -15E1(10)
S21 Ba2 S Ba1 . . -5E1(8)
S21 Ba2 S Ba1 2_656 . 13E1(10)
Ba3 Ba2 S Ba1 . . -1E1(8)
Ba3 Ba2 S Ba1 2_656 . 17E1(10)
Ba4 Ba2 S Ba1 . . -10E1(8)
Ba4 Ba2 S Ba1 2_656 . 8E1(10)
O1C Ba3 S11 C111 . . -9.7(3)
S Ba3 S11 C111 . . 169.5(3)
S12 Ba3 S11 C111 . . 96.3(3)
S21 Ba3 S11 C111 . . -117.1(3)
S22 Ba3 S11 C111 . . 171.5(3)
Ba4 Ba3 S11 C111 2_656 . 137.8(3)
Ba1 Ba3 S11 C111 . . 123.2(3)
Ba4 Ba3 S11 C111 . . -144.9(3)
Ba2 Ba3 S11 C111 . . -158.4(3)
O1C Ba3 S11 Ba1 . . -132.95(11)
S Ba3 S11 Ba1 . . 46.32(6)
S12 Ba3 S11 Ba1 . . -26.89(6)
S21 Ba3 S11 Ba1 . . 119.63(7)
S22 Ba3 S11 Ba1 . . 48.27(13)
Ba4 Ba3 S11 Ba1 2_656 . 14.57(6)
Ba4 Ba3 S11 Ba1 . . 91.90(6)
Ba2 Ba3 S11 Ba1 . . 78.34(5)
O1C Ba3 S11 Ba4 . . 135.15(11)
S Ba3 S11 Ba4 . . -45.58(6)
S12 Ba3 S11 Ba4 . . -118.79(6)
S21 Ba3 S11 Ba4 . . 27.74(4)
S22 Ba3 S11 Ba4 . . -43.62(13)
Ba4 Ba3 S11 Ba4 2_656 . -77.33(5)
Ba1 Ba3 S11 Ba4 . . -91.90(6)
Ba2 Ba3 S11 Ba4 . . -13.55(6)
O1A Ba1 S11 C111 . . 41.0(3)
O1A Ba1 S11 C111 2_656 . -29.3(3)
S11 Ba1 S11 C111 2_656 . -174.2(2)
S Ba1 S11 C111 . . -174.2(2)
S12 Ba1 S11 C111 . . -104.3(2)
S12 Ba1 S11 C111 2_656 . 115.3(2)
Ba3 Ba1 S11 C111 2_656 . 155.5(2)
Ba3 Ba1 S11 C111 . . -130.0(3)
Ba4 Ba1 S11 C111 2_656 . -144.0(2)
Ba4 Ba1 S11 C111 . . 141.2(3)
O1A Ba1 S11 Ba3 . . 171.05(17)
O1A Ba1 S11 Ba3 2_656 . 100.71(18)
S11 Ba1 S11 Ba3 2_656 . -44.17(3)
S Ba1 S11 Ba3 . . -44.17(3)
S12 Ba1 S11 Ba3 . . 25.71(6)
S12 Ba1 S11 Ba3 2_656 . -114.64(6)
Ba3 Ba1 S11 Ba3 2_656 . -74.49(5)
Ba4 Ba1 S11 Ba3 2_656 . -13.92(5)
Ba4 Ba1 S11 Ba3 . . -88.78(6)
O1A Ba1 S11 Ba4 . . -100.17(17)
O1A Ba1 S11 Ba4 2_656 . -170.51(18)
S11 Ba1 S11 Ba4 2_656 . 44.61(4)
S Ba1 S11 Ba4 . . 44.61(4)
S12 Ba1 S11 Ba4 . . 114.49(7)
S12 Ba1 S11 Ba4 2_656 . -25.86(6)
Ba3 Ba1 S11 Ba4 2_656 . 14.28(6)
Ba3 Ba1 S11 Ba4 . . 88.78(6)
Ba4 Ba1 S11 Ba4 2_656 . 74.85(6)
S4B Ba4 S11 C111 . . 21.9(7)
S4A Ba4 S11 C111 . . 8.9(4)
S12 Ba4 S11 C111 2_656 . -103.6(3)
S21 Ba4 S11 C111 . . 112.8(3)
S Ba4 S11 C111 . . -175.7(3)
S22 Ba4 S11 C111 2_656 . -174.0(3)
Ba3 Ba4 S11 C111 2_656 . -144.6(3)
Ba3 Ba4 S11 C111 . . 140.2(3)
Ba2 Ba4 S11 C111 . . 153.5(3)
Ba1 Ba4 S11 C111 . . -130.4(3)
S4B Ba4 S11 Ba3 . . -118.3(6)
S4A Ba4 S11 Ba3 . . -131.31(18)
S12 Ba4 S11 Ba3 2_656 . 116.20(7)
S21 Ba4 S11 Ba3 . . -27.42(4)
S Ba4 S11 Ba3 . . 44.15(6)
S22 Ba4 S11 Ba3 2_656 . 45.85(12)
Ba3 Ba4 S11 Ba3 2_656 . 75.18(5)
Ba2 Ba4 S11 Ba3 . . 13.33(6)
Ba1 Ba4 S11 Ba3 . . 89.46(7)
S4B Ba4 S11 Ba1 . . 152.3(6)
S4A Ba4 S11 Ba1 . . 139.23(18)
S12 Ba4 S11 Ba1 2_656 . 26.73(7)
S21 Ba4 S11 Ba1 . . -116.89(8)
S Ba4 S11 Ba1 . . -45.31(6)
S22 Ba4 S11 Ba1 2_656 . -43.62(12)
Ba3 Ba4 S11 Ba1 2_656 . -14.29(6)
Ba3 Ba4 S11 Ba1 . . -89.46(7)
Ba2 Ba4 S11 Ba1 . . -76.14(5)
O1C Ba3 S21 C211 . . -3.4(2)
S Ba3 S21 C211 . . 164.87(18)
S12 Ba3 S21 C211 . . 168.15(18)
S11 Ba3 S21 C211 . . 92.23(17)
S22 Ba3 S21 C211 . . -121.31(17)
Ba4 Ba3 S21 C211 2_656 . -162.68(16)
Ba1 Ba3 S21 C211 . . 132.44(16)
Ba4 Ba3 S21 C211 . . 120.06(18)
Ba2 Ba3 S21 C211 . . -149.94(19)
O1C Ba3 S21 Ba4 . . -123.45(11)
S Ba3 S21 Ba4 . . 44.81(6)
S12 Ba3 S21 Ba4 . . 48.10(13)
S11 Ba3 S21 Ba4 . . -27.83(4)
S22 Ba3 S21 Ba4 . . 118.64(6)
Ba4 Ba3 S21 Ba4 2_656 . 77.26(5)
Ba1 Ba3 S21 Ba4 . . 12.38(5)
Ba2 Ba3 S21 Ba4 . . 90.00(6)
O1C Ba3 S21 Ba2 . . 146.55(11)
S Ba3 S21 Ba2 . . -45.19(6)
S12 Ba3 S21 Ba2 . . -41.90(14)
S11 Ba3 S21 Ba2 . . -117.83(7)
S22 Ba3 S21 Ba2 . . 28.64(6)
Ba4 Ba3 S21 Ba2 2_656 . -12.74(6)
Ba1 Ba3 S21 Ba2 . . -77.62(5)
Ba4 Ba3 S21 Ba2 . . -90.00(6)
S4B Ba4 S21 C211 . . 24.5(5)
S4A Ba4 S21 C211 . . 19.5(2)
S12 Ba4 S21 C211 2_656 . -153.58(18)
S Ba4 S21 C211 . . -154.09(19)
S11 Ba4 S21 C211 . . -83.28(18)
S22 Ba4 S21 C211 2_656 . 134.74(18)
Ba3 Ba4 S21 C211 2_656 . 176.53(17)
Ba3 Ba4 S21 C211 . . -110.72(19)
Ba2 Ba4 S21 C211 . . 159.5(2)
Ba1 Ba4 S21 C211 . . -122.55(17)
S4B Ba4 S21 Ba3 . . 135.2(4)
S4A Ba4 S21 Ba3 . . 130.19(12)
S12 Ba4 S21 Ba3 2_656 . -42.86(11)
S Ba4 S21 Ba3 . . -43.37(6)
S11 Ba4 S21 Ba3 . . 27.44(4)
S22 Ba4 S21 Ba3 2_656 . -114.54(6)
Ba3 Ba4 S21 Ba3 2_656 . -72.76(4)
Ba2 Ba4 S21 Ba3 . . -89.76(6)
Ba1 Ba4 S21 Ba3 . . -11.83(5)
S4B Ba4 S21 Ba2 . . -135.0(4)
S4A Ba4 S21 Ba2 . . -140.06(12)
S12 Ba4 S21 Ba2 2_656 . 46.90(11)
S Ba4 S21 Ba2 . . 46.38(6)
S11 Ba4 S21 Ba2 . . 117.20(8)
S22 Ba4 S21 Ba2 2_656 . -24.78(6)
Ba3 Ba4 S21 Ba2 2_656 . 17.00(5)
Ba3 Ba4 S21 Ba2 . . 89.76(6)
Ba1 Ba4 S21 Ba2 . . 77.93(4)
O1B Ba2 S21 C211 2_656 . -31.6(3)
O1B Ba2 S21 C211 . . 15.1(4)
S22 Ba2 S21 C211 . . 95.0(3)
S22 Ba2 S21 C211 2_656 . -122.4(3)
S21 Ba2 S21 C211 2_656 . 166.8(3)
S Ba2 S21 C211 . . 166.8(3)
Ba3 Ba2 S21 C211 . . 123.6(3)
Ba3 Ba2 S21 C211 2_656 . -164.0(3)
Ba4 Ba2 S21 C211 . . -147.4(3)
Ba4 Ba2 S21 C211 2_656 . 135.8(3)
O1B Ba2 S21 Ba3 2_656 . -155.20(16)
O1B Ba2 S21 Ba3 . . -108.5(2)
S22 Ba2 S21 Ba3 . . -28.52(6)
S22 Ba2 S21 Ba3 2_656 . 114.04(6)
S21 Ba2 S21 Ba3 2_656 . 43.21(3)
S Ba2 S21 Ba3 . . 43.21(3)
Ba3 Ba2 S21 Ba3 2_656 . 72.43(5)
Ba4 Ba2 S21 Ba3 . . 89.01(6)
Ba4 Ba2 S21 Ba3 2_656 . 12.22(5)
O1B Ba2 S21 Ba4 2_656 . 115.79(16)
O1B Ba2 S21 Ba4 . . 162.5(2)
S22 Ba2 S21 Ba4 . . -117.53(6)
S22 Ba2 S21 Ba4 2_656 . 25.03(6)
S21 Ba2 S21 Ba4 2_656 . -45.80(3)
S Ba2 S21 Ba4 . . -45.80(3)
Ba3 Ba2 S21 Ba4 . . -89.01(6)
Ba3 Ba2 S21 Ba4 2_656 . -16.58(5)
Ba4 Ba2 S21 Ba4 2_656 . -76.79(5)
O1C Ba3 S12 C121 . . -16.1(2)
S Ba3 S12 C121 . . 175.6(2)
S21 Ba3 S12 C121 . . 172.3(2)
S11 Ba3 S12 C121 . . -112.2(2)
S22 Ba3 S12 C121 . . 102.0(2)
Ba4 Ba3 S12 C121 2_656 . 131.1(2)
Ba1 Ba3 S12 C121 . . -138.2(2)
Ba4 Ba3 S12 C121 . . -153.6(2)
Ba2 Ba3 S12 C121 . . 142.4(2)
O1C Ba3 S12 Ba4 . 2_656 -147.25(11)
S Ba3 S12 Ba4 . 2_656 44.42(6)
S21 Ba3 S12 Ba4 . 2_656 41.14(14)
S11 Ba3 S12 Ba4 . 2_656 116.65(7)
S22 Ba3 S12 Ba4 . 2_656 -29.11(4)
Ba1 Ba3 S12 Ba4 . 2_656 90.68(6)
Ba4 Ba3 S12 Ba4 . 2_656 75.21(6)
Ba2 Ba3 S12 Ba4 . 2_656 11.27(6)
O1C Ba3 S12 Ba1 . . 122.07(11)
S Ba3 S12 Ba1 . . -46.26(6)
S21 Ba3 S12 Ba1 . . -49.54(13)
S11 Ba3 S12 Ba1 . . 25.97(6)
S22 Ba3 S12 Ba1 . . -119.80(7)
Ba4 Ba3 S12 Ba1 2_656 . -90.68(6)
Ba4 Ba3 S12 Ba1 . . -15.47(6)
Ba2 Ba3 S12 Ba1 . . -79.41(5)
O1A Ba1 S12 C121 . . -15.0(5)
O1A Ba1 S12 C121 2_656 . -13.0(3)
S11 Ba1 S12 C121 2_656 . -122.4(3)
S11 Ba1 S12 C121 . . 95.6(3)
S Ba1 S12 C121 . . 166.3(3)
S12 Ba1 S12 C121 2_656 . 166.3(3)
Ba3 Ba1 S12 C121 2_656 . -163.5(3)
Ba3 Ba1 S12 C121 . . 121.6(3)
Ba4 Ba1 S12 C121 2_656 . -148.6(3)
Ba4 Ba1 S12 C121 . . 136.2(3)
O1A Ba1 S12 Ba3 . . -136.6(4)
O1A Ba1 S12 Ba3 2_656 . -134.5(2)
S11 Ba1 S12 Ba3 2_656 . 116.01(6)
S11 Ba1 S12 Ba3 . . -25.99(6)
S Ba1 S12 Ba3 . . 44.70(3)
S12 Ba1 S12 Ba3 2_656 . 44.70(3)
Ba3 Ba1 S12 Ba3 2_656 . 74.93(5)
Ba4 Ba1 S12 Ba3 2_656 . 89.80(6)
Ba4 Ba1 S12 Ba3 . . 14.65(5)
O1A Ba1 S12 Ba4 . 2_656 133.6(4)
O1A Ba1 S12 Ba4 2_656 2_656 135.7(2)
S11 Ba1 S12 Ba4 2_656 2_656 26.21(6)
S11 Ba1 S12 Ba4 . 2_656 -115.80(7)
S Ba1 S12 Ba4 . 2_656 -45.10(4)
S12 Ba1 S12 Ba4 2_656 2_656 -45.10(4)
Ba3 Ba1 S12 Ba4 2_656 2_656 -14.88(6)
Ba3 Ba1 S12 Ba4 . 2_656 -89.80(6)
Ba4 Ba1 S12 Ba4 . 2_656 -75.16(6)
O1C Ba3 S22 C221 . . -14.9(3)
S Ba3 S22 C221 . . 165.7(3)
S12 Ba3 S22 C221 . . -120.6(3)
S21 Ba3 S22 C221 . . 92.0(2)
S11 Ba3 S22 C221 . . 163.7(2)
Ba4 Ba3 S22 C221 2_656 . -149.0(3)
Ba1 Ba3 S22 C221 . . -162.5(2)
Ba4 Ba3 S22 C221 . . 132.7(2)
Ba2 Ba3 S22 C221 . . 121.0(3)
O1C Ba3 S22 Ba2 . . -135.83(12)
S Ba3 S22 Ba2 . . 44.72(6)
S12 Ba3 S22 Ba2 . . 118.49(8)
S21 Ba3 S22 Ba2 . . -29.00(6)
S11 Ba3 S22 Ba2 . . 42.78(13)
Ba4 Ba3 S22 Ba2 2_656 . 90.01(6)
Ba1 Ba3 S22 Ba2 . . 76.57(5)
Ba4 Ba3 S22 Ba2 . . 11.78(5)
O1C Ba3 S22 Ba4 . 2_656 134.16(12)
S Ba3 S22 Ba4 . 2_656 -45.29(6)
S12 Ba3 S22 Ba4 . 2_656 28.48(4)
S21 Ba3 S22 Ba4 . 2_656 -119.01(6)
S11 Ba3 S22 Ba4 . 2_656 -47.23(14)
Ba1 Ba3 S22 Ba4 . 2_656 -13.44(6)
Ba4 Ba3 S22 Ba4 . 2_656 -78.22(5)
Ba2 Ba3 S22 Ba4 . 2_656 -90.01(6)
O1B Ba2 S22 C221 2_656 . -11.5(3)
O1B Ba2 S22 C221 . . 57.0(3)
S22 Ba2 S22 C221 2_656 . -153.7(3)
S21 Ba2 S22 C221 . . -82.9(3)
S21 Ba2 S22 C221 2_656 . 136.4(3)
S Ba2 S22 C221 . . -153.7(3)
Ba3 Ba2 S22 C221 . . -111.2(3)
Ba3 Ba2 S22 C221 2_656 . 177.2(3)
Ba4 Ba2 S22 C221 . . -122.6(3)
Ba4 Ba2 S22 C221 2_656 . 161.1(3)
O1B Ba2 S22 Ba3 2_656 . 99.68(14)
O1B Ba2 S22 Ba3 . . 168.16(12)
S22 Ba2 S22 Ba3 2_656 . -42.51(3)
S21 Ba2 S22 Ba3 . . 28.28(6)
S21 Ba2 S22 Ba3 2_656 . -112.45(6)
S Ba2 S22 Ba3 . . -42.51(3)
Ba3 Ba2 S22 Ba3 2_656 . -71.66(5)
Ba4 Ba2 S22 Ba3 . . -11.39(5)
Ba4 Ba2 S22 Ba3 2_656 . -87.72(6)
O1B Ba2 S22 Ba4 2_656 2_656 -172.61(14)
O1B Ba2 S22 Ba4 . 2_656 -104.13(12)
S22 Ba2 S22 Ba4 2_656 2_656 45.21(3)
S21 Ba2 S22 Ba4 . 2_656 116.00(6)
S21 Ba2 S22 Ba4 2_656 2_656 -24.74(6)
S Ba2 S22 Ba4 . 2_656 45.21(3)
Ba3 Ba2 S22 Ba4 . 2_656 87.72(6)
Ba3 Ba2 S22 Ba4 2_656 2_656 16.06(5)
Ba4 Ba2 S22 Ba4 . 2_656 76.32(5)
S4B Ba4 S4A C41 . . 84.6(19)
S12 Ba4 S4A C41 2_656 . -77.5(5)
S21 Ba4 S4A C41 . . 107.2(4)
S Ba4 S4A C41 . . 160.0(12)
S11 Ba4 S4A C41 . . -165.9(4)
S22 Ba4 S4A C41 2_656 . 16.1(5)
Ba3 Ba4 S4A C41 2_656 . -33.2(7)
Ba3 Ba4 S4A C41 . . 151.1(4)
Ba2 Ba4 S4A C41 . . 66.8(5)
Ba1 Ba4 S4A C41 . . -127.8(4)
S4A Ba4 S4B C41 . . -68.5(18)
S12 Ba4 S4B C41 2_656 . -48.1(14)
S21 Ba4 S4B C41 . . 133.4(12)
S Ba4 S4B C41 . . 138.0(9)
S11 Ba4 S4B C41 . . -142.6(10)
S22 Ba4 S4B C41 2_656 . 48.2(13)
Ba3 Ba4 S4B C41 2_656 . 12(2)
Ba3 Ba4 S4B C41 . . 169.7(8)
Ba2 Ba4 S4B C41 . . 96.7(12)
Ba1 Ba4 S4B C41 . . -109.8(9)
O1A Ba1 O1A C1A 2_656 . -14(3)
S11 Ba1 O1A C1A 2_656 . 87(4)
S11 Ba1 O1A C1A . . -116(4)
S Ba1 O1A C1A . . 166(3)
S12 Ba1 O1A C1A . . -12(4)
S12 Ba1 O1A C1A 2_656 . 167(4)
Ba3 Ba1 O1A C1A 2_656 . 135(3)
Ba3 Ba1 O1A C1A . . -102(4)
Ba4 Ba1 O1A C1A 2_656 . 74(4)
Ba4 Ba1 O1A C1A . . -162(3)
Ba1 O1A C1A N2A . . 133(3)
Ba1 O1A C1A C6A . . -43(4)
O1A C1A N2A C3A . . 11(2)
C6A C1A N2A C3A . . -173.2(13)
O1A C1A N2A C4A . . 177.9(12)
C6A C1A N2A C4A . . -5.8(15)
C1A N2A C4A C5A . . 17(2)
C3A N2A C4A C5A . . -174.9(17)
N2A C4A C5A C6A . . -20(2)
C4A C5A C6A C1A . . 17(2)
O1A C1A C6A C5A . . 169.9(12)
N2A C1A C6A C5A . . -6.8(13)
O1B Ba2 O1B C1B 2_656 . -142.1(16)
S22 Ba2 O1B C1B . . 92.2(14)
S22 Ba2 O1B C1B 2_656 . -64.7(15)
S21 Ba2 O1B C1B . . 169.3(13)
S21 Ba2 O1B C1B 2_656 . 7.9(14)
S Ba2 O1B C1B . . 37.9(16)
Ba3 Ba2 O1B C1B . . 103.7(14)
Ba3 Ba2 O1B C1B 2_656 . -11.7(15)
Ba4 Ba2 O1B C1B . . -89.8(15)
Ba4 Ba2 O1B C1B 2_656 . 47.9(14)
Ba2 O1B C1B N2B . . -82.6(17)
Ba2 O1B C1B C6B . . 99.4(14)
O1B C1B N2B C3B . . 1.5(15)
C6B C1B N2B C3B . . 179.8(10)
O1B C1B N2B C4B . . -178.4(8)
C6B C1B N2B C4B . . -0.1(11)
C1B N2B C4B C5B . . -9.9(12)
C3B N2B C4B C5B . . 170.2(10)
N2B C4B C5B C6B . . 15.3(12)
C4B C5B C6B C1B . . -15.6(12)
O1B C1B C6B C5B . . -171.7(9)
N2B C1B C6B C5B . . 10.0(11)
S Ba3 O1C C1C . . 53.9(15)
S12 Ba3 O1C C1C . . -30.6(12)
S21 Ba3 O1C C1C . . 144.4(12)
S11 Ba3 O1C C1C . . 57.5(12)
S22 Ba3 O1C C1C . . -123.3(12)
Ba4 Ba3 O1C C1C 2_656 . -68.0(12)
Ba1 Ba3 O1C C1C . . 18.4(12)
Ba4 Ba3 O1C C1C . . 96.5(12)
Ba2 Ba3 O1C C1C . . -176.1(11)
Ba3 O1C C1C N2C . . -123.8(11)
Ba3 O1C C1C C6C . . 55.6(16)
O1C C1C N2C C4C . . 174.3(8)
C6C C1C N2C C4C . . -5.2(11)
O1C C1C N2C C3C . . 3.6(12)
C6C C1C N2C C3C . . -175.8(8)
C1C N2C C4C C5C . . 17.5(13)
C3C N2C C4C C5C . . -171.4(10)
N2C C4C C5C C6C . . -21.1(14)
O1C C1C C6C C5C . . 171.9(9)
N2C C1C C6C C5C . . -8.6(11)
C4C C5C C6C C1C . . 18.5(14)
Ba3 S11 C111 C113 . . -26.7(6)
Ba1 S11 C111 C113 . . 83.6(5)
Ba4 S11 C111 C113 . . -155.1(6)
Ba3 S11 C111 C112 . . 92.7(6)
Ba1 S11 C111 C112 . . -157.0(5)
Ba4 S11 C111 C112 . . -35.6(6)
Ba3 S11 C111 C114 . . -146.5(5)
Ba1 S11 C111 C114 . . -36.2(6)
Ba4 S11 C111 C114 . . 85.1(6)
Ba3 S11 C111 C117 . . -97.8(8)
Ba1 S11 C111 C117 . . 12.5(8)
Ba4 S11 C111 C117 . . 133.9(8)
Ba3 S11 C111 C115 . . 142.0(8)
Ba1 S11 C111 C115 . . -107.7(8)
Ba4 S11 C111 C115 . . 13.7(9)
Ba3 S11 C111 C116 . . 22.2(9)
Ba1 S11 C111 C116 . . 132.5(8)
Ba4 S11 C111 C116 . . -106.1(9)
Ba3 S12 C121 C122 . . -40.4(3)
Ba4 S12 C121 C122 2_656 . 68.6(3)
Ba1 S12 C121 C122 . . -152.3(3)
Ba3 S12 C121 C123 . . -160.4(3)
Ba4 S12 C121 C123 2_656 . -51.4(3)
Ba1 S12 C121 C123 . . 87.8(4)
Ba3 S12 C121 C124 . . 79.3(3)
Ba4 S12 C121 C124 2_656 . -171.7(3)
Ba1 S12 C121 C124 . . -32.6(4)
Ba3 S21 C211 C214 . . 167.1(5)
Ba4 S21 C211 C214 . . -93.5(5)
Ba2 S21 C211 C214 . . 48.6(5)
Ba3 S21 C211 C215 . . -35.7(6)
Ba4 S21 C211 C215 . . 63.7(6)
Ba2 S21 C211 C215 . . -154.2(6)
Ba3 S21 C211 C217 . . 84.3(6)
Ba4 S21 C211 C217 . . -176.3(6)
Ba2 S21 C211 C217 . . -34.1(6)
Ba3 S21 C211 C216 . . -155.7(6)
Ba4 S21 C211 C216 . . -56.3(6)
Ba2 S21 C211 C216 . . 85.8(6)
Ba3 S21 C211 C212 . . 47.0(5)
Ba4 S21 C211 C212 . . 146.4(5)
Ba2 S21 C211 C212 . . -71.5(5)
Ba3 S21 C211 C213 . . -72.9(5)
Ba4 S21 C211 C213 . . 26.5(5)
Ba2 S21 C211 C213 . . 168.6(5)
Ba3 S22 C221 C224 . . 14.3(4)
Ba2 S22 C221 C224 . . 115.0(4)
Ba4 S22 C221 C224 2_656 . -100.0(5)
Ba3 S22 C221 C223 . . 134.8(4)
Ba2 S22 C221 C223 . . -124.5(4)
Ba4 S22 C221 C223 2_656 . 20.5(6)
Ba3 S22 C221 C222 . . -104.9(4)
Ba2 S22 C221 C222 . . -4.3(4)
Ba4 S22 C221 C222 2_656 . 140.7(4)
Ba4 S4A C41 C44 . . -76.0(10)
Ba4 S4A C41 C43 . . 164.6(6)
Ba4 S4A C41 C42 . . 49.6(7)
Ba4 S4A C41 S4B . . -73.6(16)
Ba4 S4B C41 C44 . . -96.9(12)
Ba4 S4B C41 C43 . . 150.8(8)
Ba4 S4B C41 C42 . . 19.6(16)
Ba4 S4B C41 S4A . . 85.3(19)
