#------------------------------------------------------------------------------
#$Date: 2021-10-07 02:13:32 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708528.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_7708528
loop_
_publ_author_name
'Ingram, Nicole E.'
'Jordan, Brian J.'
'Donnadieu, Bruno'
'Creutz, Sidney E.'
_publ_section_title
;
 Barium and titanium dithiocarbamates as precursors for colloidal
 nanocrystals of emerging optoelectronic materials.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt03018c
_journal_year                    2021
_chemical_formula_moiety         'C50 H100 Ba3 N6 O2 S12'
_chemical_formula_sum            'C50 H100 Ba3 N6 O2 S12'
_chemical_formula_weight         1614.09
_chemical_name_systematic        'barium N,N'-diisopropyldithiocarbamate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-19 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.991(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5911(7)
_cell_length_b                   23.6067(12)
_cell_length_c                   22.2683(12)
_cell_measurement_reflns_used    1569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      1.943
_cell_volume                     7373.5(7)
_computing_cell_refinement       'APEX3 v2019.1.0'
_computing_data_collection       'APEX3 v2019.1.0'
_computing_data_reduction        'Saint, APEX v2019.1.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2019.1.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            123164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       needle
_exptl_crystal_F_000             3272
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.000076(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         18293
_refine_ls_number_restraints     635
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+16.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11459
_reflns_number_total             18293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03018c2.cif
_cod_data_source_block           c_sc_002_final
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708528
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.36032(2) 0.74912(2) 0.42473(2) 0.01596(6) Uani 1 1 d . . . . .
Ba2 Ba 0.46542(2) 0.91354(2) 0.48954(2) 0.01875(7) Uani 1 1 d . . . . .
Ba3 Ba 0.46185(2) 0.58533(2) 0.48398(2) 0.01582(7) Uani 1 1 d . . . . .
S1 S 0.53293(8) 0.82594(5) 0.39586(6) 0.0225(3) Uani 1 1 d . . . . .
S2 S 0.34090(8) 0.87616(5) 0.35669(6) 0.0225(3) Uani 1 1 d . . . . .
S3 S 0.47471(9) 0.80401(5) 0.57194(6) 0.0288(3) Uani 1 1 d . . . . .
S4 S 0.28317(8) 0.84808(5) 0.51211(6) 0.0249(3) Uani 1 1 d . . . . .
S5 S 0.33815(8) 1.02416(5) 0.43682(5) 0.0201(2) Uani 1 1 d . . . . .
S6 S 0.40355(8) 1.00938(5) 0.57377(5) 0.0192(2) Uani 1 1 d . . . . .
S7 S 0.50620(8) 0.66200(5) 0.37583(5) 0.0180(2) Uani 1 1 d . . . . .
S8 S 0.57034(8) 0.70147(5) 0.50609(5) 0.0183(2) Uani 1 1 d . . . . .
S9 S 0.25345(8) 0.61913(5) 0.40419(5) 0.0217(3) Uani 1 1 d . . . . .
S10 S 0.31268(8) 0.66513(5) 0.53174(5) 0.0197(2) Uani 1 1 d . . . . .
S11 S 0.61112(8) 0.50764(5) 0.43494(5) 0.0171(2) Uani 1 1 d . . . . .
S12 S 0.40633(8) 0.47772(5) 0.39592(5) 0.0219(3) Uani 1 1 d . . . . .
N5 N 0.5132(3) 0.48742(19) 0.31605(18) 0.0334(11) Uani 1 1 d . . . . .
N6 N 0.1581(3) 0.59874(16) 0.48915(19) 0.0259(9) Uani 1 1 d . . . . .
C1 C 0.4510(3) 0.86633(19) 0.3431(2) 0.0223(10) Uani 1 1 d . . . . .
N1A N 0.4756(5) 0.8931(4) 0.2949(4) 0.0341(10) Uani 0.5 1 d D U P A 1
C2A C 0.4122(6) 0.9294(4) 0.2460(4) 0.0374(12) Uani 0.5 1 d D U P A 1
H2A H 0.454528 0.939504 0.219092 0.045 Uiso 0.5 1 calc R U P A 1
C3A C 0.3901(7) 0.9866(4) 0.2687(5) 0.0386(18) Uani 0.5 1 d D U P A 1
H3A1 H 0.355734 0.981631 0.300431 0.058 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.350526 1.008335 0.233517 0.058 Uiso 0.5 1 calc R U P A 1
H3A3 H 0.449725 1.007113 0.286903 0.058 Uiso 0.5 1 calc R U P A 1
C4A C 0.3311(7) 0.8989(4) 0.2006(5) 0.0437(19) Uani 0.5 1 d D U P A 1
H4A1 H 0.356623 0.868100 0.180528 0.066 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.296201 0.925599 0.168739 0.066 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.287872 0.883309 0.223158 0.066 Uiso 0.5 1 calc R U P A 1
C5A C 0.5750(5) 0.8880(3) 0.2892(4) 0.0341(11) Uani 0.5 1 d D U P A 1
H5A H 0.616743 0.877492 0.331410 0.041 Uiso 0.5 1 calc R U P A 1
C6A C 0.6129(7) 0.9431(4) 0.2709(5) 0.0332(17) Uani 0.5 1 d D U P A 1
H6A1 H 0.576842 0.953227 0.228241 0.050 Uiso 0.5 1 calc R U P A 1
H6A2 H 0.680394 0.938651 0.272847 0.050 Uiso 0.5 1 calc R U P A 1
H6A3 H 0.605842 0.973102 0.299711 0.050 Uiso 0.5 1 calc R U P A 1
C7A C 0.5813(7) 0.8407(4) 0.2456(5) 0.0436(17) Uani 0.5 1 d D U P A 1
H7A1 H 0.565700 0.804734 0.262499 0.065 Uiso 0.5 1 calc R U P A 1
H7A2 H 0.646104 0.838778 0.240997 0.065 Uiso 0.5 1 calc R U P A 1
H7A3 H 0.536036 0.847540 0.204645 0.065 Uiso 0.5 1 calc R U P A 1
N1B N 0.4664(6) 0.8874(4) 0.2918(4) 0.0346(10) Uani 0.5 1 d D U P A 2
C2B C 0.3931(6) 0.9249(3) 0.2493(4) 0.0359(11) Uani 0.5 1 d D U P A 2
H2B H 0.334502 0.923964 0.264225 0.043 Uiso 0.5 1 calc R U P A 2
C3B C 0.4267(8) 0.9861(4) 0.2520(5) 0.048(2) Uani 0.5 1 d D U P A 2
H3B1 H 0.438927 1.000309 0.294857 0.071 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.377381 1.009323 0.223994 0.071 Uiso 0.5 1 calc R U P A 2
H3B3 H 0.485531 0.988162 0.238949 0.071 Uiso 0.5 1 calc R U P A 2
C4B C 0.3662(8) 0.9024(4) 0.1824(4) 0.0413(18) Uani 0.5 1 d D U P A 2
H4B1 H 0.423141 0.900922 0.167249 0.062 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.318813 0.927522 0.155562 0.062 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.339336 0.864232 0.181536 0.062 Uiso 0.5 1 calc R U P A 2
C5B C 0.5438(5) 0.8696(4) 0.2643(4) 0.0380(11) Uani 0.5 1 d D U P A 2
H5B H 0.527450 0.890228 0.223465 0.046 Uiso 0.5 1 calc R U P A 2
C7B C 0.5411(8) 0.8088(4) 0.2446(6) 0.049(2) Uani 0.5 1 d D U P A 2
H7B1 H 0.542754 0.784388 0.280438 0.073 Uiso 0.5 1 calc R U P A 2
H7B2 H 0.596454 0.800697 0.229126 0.073 Uiso 0.5 1 calc R U P A 2
H7B3 H 0.482460 0.801684 0.211363 0.073 Uiso 0.5 1 calc R U P A 2
C6B C 0.6382(7) 0.8937(8) 0.2971(8) 0.148(11) Uani 0.5 1 d D . P A 2
H6B1 H 0.638299 0.934458 0.289015 0.221 Uiso 0.5 1 calc R U P A 2
H6B2 H 0.687718 0.875271 0.281847 0.221 Uiso 0.5 1 calc R U P A 2
H6B3 H 0.651034 0.887103 0.342109 0.221 Uiso 0.5 1 calc R U P A 2
C8 C 0.3110(3) 1.02194(17) 0.50733(19) 0.0165(9) Uani 1 1 d . . . . .
N2 N 0.2220(2) 1.02907(15) 0.51078(15) 0.0207(8) Uani 1 1 d D . . . .
C9 C 0.1361(3) 1.03187(18) 0.45550(19) 0.0240(11) Uani 1 1 d D . . . .
H9 H 0.080432 1.034662 0.473392 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1316(4) 1.0849(2) 0.4164(2) 0.0380(13) Uani 1 1 d D . . . .
H10A H 0.147335 1.118007 0.443867 0.057 Uiso 1 1 calc R U . . .
H10B H 0.067086 1.089250 0.388390 0.057 Uiso 1 1 calc R U . . .
H10C H 0.177326 1.081791 0.391541 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1209(3) 0.97710(19) 0.4180(2) 0.0314(12) Uani 1 1 d D . . . .
H11A H 0.169403 0.973821 0.395319 0.047 Uiso 1 1 calc R U . . .
H11B H 0.057386 0.977381 0.388213 0.047 Uiso 1 1 calc R U . . .
H11C H 0.126079 0.944806 0.446439 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1994(3) 1.0302(2) 0.5720(2) 0.0283(12) Uani 1 1 d D . . . .
H12 H 0.261625 1.027918 0.605050 0.034 Uiso 1 1 calc R U . . .
C13 C 0.1535(5) 1.0855(2) 0.5820(3) 0.0543(17) Uani 1 1 d D . . . .
H13A H 0.194967 1.117059 0.578032 0.081 Uiso 1 1 calc R U . . .
H13B H 0.143798 1.085828 0.623839 0.081 Uiso 1 1 calc R U . . .
H13C H 0.091783 1.089350 0.550596 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1428(4) 0.9791(2) 0.5799(3) 0.0489(16) Uani 1 1 d D . . . .
H14A H 0.078938 0.981263 0.550628 0.073 Uiso 1 1 calc R U . . .
H14B H 0.137366 0.977840 0.622795 0.073 Uiso 1 1 calc R U . . .
H14C H 0.174952 0.944792 0.571469 0.073 Uiso 1 1 calc R U . . .
C15 C 0.3617(3) 0.81959(19) 0.5774(2) 0.0253(11) Uani 1 1 d . . . . .
N3A N 0.3267(11) 0.8077(7) 0.6291(6) 0.0398(17) Uani 0.5 1 d D U P B 1
C16A C 0.4561(11) 0.8270(8) 0.7262(8) 0.057(3) Uani 0.5 1 d D U P B 1
H16A H 0.505081 0.834513 0.704729 0.086 Uiso 0.5 1 calc R U P B 1
H16B H 0.486134 0.811850 0.767981 0.086 Uiso 0.5 1 calc R U P B 1
H16C H 0.422782 0.862346 0.729960 0.086 Uiso 0.5 1 calc R U P B 1
C17A C 0.2207(10) 0.8134(6) 0.6236(5) 0.0436(18) Uani 0.5 1 d D U P B 1
H17A H 0.190390 0.831382 0.582267 0.052 Uiso 0.5 1 calc R U P B 1
C18A C 0.1739(12) 0.7563(6) 0.6237(7) 0.054(3) Uani 0.5 1 d D U P B 1
H18A H 0.205163 0.736105 0.662303 0.081 Uiso 0.5 1 calc R U P B 1
H18B H 0.179759 0.734205 0.587685 0.081 Uiso 0.5 1 calc R U P B 1
H18C H 0.106253 0.761675 0.621031 0.081 Uiso 0.5 1 calc R U P B 1
C19A C 0.2060(10) 0.8535(6) 0.6735(7) 0.049(3) Uani 0.5 1 d D U P B 1
H19A H 0.137588 0.859180 0.667676 0.073 Uiso 0.5 1 calc R U P B 1
H19B H 0.236229 0.889968 0.670021 0.073 Uiso 0.5 1 calc R U P B 1
H19C H 0.234713 0.837209 0.714865 0.073 Uiso 0.5 1 calc R U P B 1
C20A C 0.3868(10) 0.7852(7) 0.6899(7) 0.043(2) Uani 0.5 1 d D U P B 1
H20A H 0.340138 0.781217 0.715206 0.052 Uiso 0.5 1 calc R U P B 1
C21A C 0.4225(13) 0.7263(7) 0.6883(10) 0.052(3) Uani 0.5 1 d D U P B 1
H21A H 0.368638 0.700818 0.671090 0.077 Uiso 0.5 1 calc R U P B 1
H21B H 0.456050 0.714201 0.730821 0.077 Uiso 0.5 1 calc R U P B 1
H21C H 0.466435 0.725008 0.662051 0.077 Uiso 0.5 1 calc R U P B 1
N3B N 0.3424(11) 0.8088(7) 0.6291(6) 0.0396(16) Uani 0.5 1 d D U P B 2
C16B C 0.4872(11) 0.8294(8) 0.7160(8) 0.051(3) Uani 0.5 1 d D U P B 2
H16D H 0.530175 0.835420 0.689630 0.077 Uiso 0.5 1 calc R U P B 2
H16E H 0.523781 0.815598 0.757083 0.077 Uiso 0.5 1 calc R U P B 2
H16F H 0.456184 0.865295 0.720879 0.077 Uiso 0.5 1 calc R U P B 2
C17B C 0.2424(10) 0.8188(6) 0.6354(5) 0.0438(18) Uani 0.5 1 d D U P B 2
H17B H 0.203266 0.834191 0.594496 0.053 Uiso 0.5 1 calc R U P B 2
C18B C 0.1961(12) 0.7640(6) 0.6467(6) 0.051(3) Uani 0.5 1 d D U P B 2
H18D H 0.206159 0.735031 0.617629 0.077 Uiso 0.5 1 calc R U P B 2
H18E H 0.127594 0.770103 0.639962 0.077 Uiso 0.5 1 calc R U P B 2
H18F H 0.224620 0.751458 0.689709 0.077 Uiso 0.5 1 calc R U P B 2
C19B C 0.2453(11) 0.8641(6) 0.6842(7) 0.055(3) Uani 0.5 1 d D U P B 2
H19D H 0.279190 0.849487 0.725590 0.083 Uiso 0.5 1 calc R U P B 2
H19E H 0.180093 0.874423 0.683834 0.083 Uiso 0.5 1 calc R U P B 2
H19F H 0.278536 0.897592 0.674837 0.083 Uiso 0.5 1 calc R U P B 2
C20B C 0.4136(9) 0.7870(6) 0.6862(7) 0.043(2) Uani 0.5 1 d D U P B 2
H20B H 0.375446 0.782799 0.716992 0.052 Uiso 0.5 1 calc R U P B 2
C21B C 0.4486(12) 0.7284(6) 0.6809(9) 0.044(3) Uani 0.5 1 d D U P B 2
H21D H 0.396382 0.705268 0.655546 0.066 Uiso 0.5 1 calc R U P B 2
H21E H 0.471875 0.711759 0.722616 0.066 Uiso 0.5 1 calc R U P B 2
H21F H 0.500655 0.729681 0.660915 0.066 Uiso 0.5 1 calc R U P B 2
C22 C 0.5985(3) 0.68543(18) 0.4379(2) 0.0195(10) Uani 1 1 d . . . . .
N4 N 0.6878(2) 0.69086(15) 0.43304(17) 0.0208(8) Uani 1 1 d . . . . .
C23 C 0.7711(3) 0.7065(2) 0.4861(2) 0.0294(12) Uani 1 1 d . . . . .
H23 H 0.827322 0.704741 0.468659 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7681(4) 0.7676(2) 0.5076(3) 0.0387(14) Uani 1 1 d . . . . .
H24A H 0.752436 0.792724 0.471132 0.058 Uiso 1 1 calc R U . . .
H24B H 0.830505 0.778032 0.535265 0.058 Uiso 1 1 calc R U . . .
H24C H 0.719468 0.771312 0.530129 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7926(4) 0.6640(2) 0.5392(2) 0.0384(14) Uani 1 1 d . . . . .
H25A H 0.743704 0.666563 0.561645 0.058 Uiso 1 1 calc R U . . .
H25B H 0.855256 0.672222 0.567940 0.058 Uiso 1 1 calc R U . . .
H25C H 0.792839 0.625670 0.522270 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7111(3) 0.6796(2) 0.3736(2) 0.0280(11) Uani 1 1 d . . . . .
H26 H 0.649734 0.671586 0.341346 0.034 Uiso 1 1 calc R U . . .
C27 C 0.7547(4) 0.7321(2) 0.3519(3) 0.0470(16) Uani 1 1 d . . . . .
H27A H 0.715456 0.765297 0.354095 0.071 Uiso 1 1 calc R U . . .
H27B H 0.757201 0.726610 0.308799 0.071 Uiso 1 1 calc R U . . .
H27C H 0.819380 0.737942 0.379069 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7732(4) 0.6274(2) 0.3783(3) 0.0412(14) Uani 1 1 d . . . . .
H28A H 0.834949 0.634115 0.408687 0.062 Uiso 1 1 calc R U . . .
H28B H 0.782921 0.619197 0.337322 0.062 Uiso 1 1 calc R U . . .
H28C H 0.741716 0.595039 0.391813 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5104(3) 0.49032(18) 0.3755(2) 0.0220(10) Uani 1 1 d . . . . .
C30 C 0.4288(4) 0.4728(3) 0.2628(2) 0.0544(19) Uani 1 1 d . . . . .
H30 H 0.453181 0.473063 0.225030 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3521(4) 0.5184(3) 0.2505(3) 0.065(2) Uani 1 1 d . . . . .
H31A H 0.320889 0.518187 0.284254 0.098 Uiso 1 1 calc R U . . .
H31B H 0.304777 0.510737 0.210639 0.098 Uiso 1 1 calc R U . . .
H31C H 0.381292 0.555494 0.248756 0.098 Uiso 1 1 calc R U . . .
C32 C 0.3932(4) 0.4125(3) 0.2668(3) 0.068(2) Uani 1 1 d . . . . .
H32A H 0.446754 0.386023 0.273146 0.103 Uiso 1 1 calc R U . . .
H32B H 0.344943 0.403102 0.227854 0.103 Uiso 1 1 calc R U . . .
H32C H 0.365099 0.409683 0.301883 0.103 Uiso 1 1 calc R U . . .
C33 C 0.6031(4) 0.4968(3) 0.2994(3) 0.0510(17) Uani 1 1 d . . . . .
H33 H 0.652574 0.506578 0.339015 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5945(5) 0.5481(4) 0.2558(3) 0.085(3) Uani 1 1 d . . . . .
H34A H 0.551544 0.538737 0.214776 0.128 Uiso 1 1 calc R U . . .
H34B H 0.657540 0.557731 0.251278 0.128 Uiso 1 1 calc R U . . .
H34C H 0.568821 0.580420 0.273516 0.128 Uiso 1 1 calc R U . . .
C35 C 0.6362(5) 0.4428(4) 0.2744(3) 0.082(3) Uani 1 1 d . . . . .
H35A H 0.641744 0.412341 0.305121 0.123 Uiso 1 1 calc R U . . .
H35B H 0.698444 0.449360 0.266888 0.123 Uiso 1 1 calc R U . . .
H35C H 0.589832 0.431985 0.235237 0.123 Uiso 1 1 calc R U . . .
C36 C 0.2330(3) 0.62471(18) 0.4760(2) 0.0203(10) Uani 1 1 d . . . . .
C37 C 0.1389(3) 0.6057(2) 0.5506(3) 0.0347(13) Uani 1 1 d . . . . .
H37 H 0.188989 0.631673 0.575971 0.042 Uiso 1 1 calc R U . . .
C38 C 0.0420(4) 0.6344(2) 0.5436(3) 0.0457(15) Uani 1 1 d . . . . .
H38A H 0.040384 0.670770 0.522132 0.069 Uiso 1 1 calc R U . . .
H38B H 0.032858 0.640846 0.585084 0.069 Uiso 1 1 calc R U . . .
H38C H -0.008995 0.609923 0.519261 0.069 Uiso 1 1 calc R U . . .
C39 C 0.1467(4) 0.5501(3) 0.5864(3) 0.0479(16) Uani 1 1 d . . . . .
H39A H 0.093030 0.525511 0.566035 0.072 Uiso 1 1 calc R U . . .
H39B H 0.145347 0.557764 0.629421 0.072 Uiso 1 1 calc R U . . .
H39C H 0.206713 0.531253 0.586824 0.072 Uiso 1 1 calc R U . . .
C40 C 0.0927(3) 0.5583(2) 0.4465(3) 0.0330(13) Uani 1 1 d . . . . .
H40 H 0.046465 0.545961 0.469699 0.040 Uiso 1 1 calc R U . . .
C41 C 0.0318(3) 0.5843(2) 0.3859(3) 0.0405(14) Uani 1 1 d . . . . .
H41A H 0.002935 0.619529 0.395170 0.061 Uiso 1 1 calc R U . . .
H41B H -0.018485 0.557608 0.365348 0.061 Uiso 1 1 calc R U . . .
H41C H 0.071966 0.592452 0.358133 0.061 Uiso 1 1 calc R U . . .
C42 C 0.1434(4) 0.5044(2) 0.4357(3) 0.0438(15) Uani 1 1 d . . . . .
H42A H 0.186600 0.513124 0.410184 0.066 Uiso 1 1 calc R U . . .
H42B H 0.096133 0.476475 0.414054 0.066 Uiso 1 1 calc R U . . .
H42C H 0.180121 0.488939 0.476027 0.066 Uiso 1 1 calc R U . . .
O1A O 0.294188 0.730350 0.293816 0.0461(11) Uani 0.5 1 d D U P C 1
C43A C 0.2782(10) 0.7630(4) 0.2482(4) 0.0542(13) Uani 0.5 1 d D U P C 1
H43A H 0.335956 0.786139 0.251631 0.065 Uiso 0.5 1 calc R U P C 1
H43B H 0.226335 0.789153 0.250749 0.065 Uiso 0.5 1 calc R U P C 1
C44A C 0.2506(10) 0.7352(4) 0.1847(4) 0.0563(14) Uani 0.5 1 d D U P C 1
H44A H 0.287649 0.750362 0.157167 0.068 Uiso 0.5 1 calc R U P C 1
H44B H 0.181549 0.738999 0.163929 0.068 Uiso 0.5 1 calc R U P C 1
C45A C 0.2790(10) 0.6727(4) 0.2053(4) 0.0572(14) Uani 0.5 1 d D U P C 1
H45A H 0.237105 0.645577 0.176473 0.069 Uiso 0.5 1 calc R U P C 1
H45B H 0.345989 0.665188 0.205852 0.069 Uiso 0.5 1 calc R U P C 1
C46A C 0.2670(9) 0.6683(4) 0.2664(4) 0.0523(13) Uani 0.5 1 d D U P C 1
H46A H 0.310310 0.639477 0.291501 0.063 Uiso 0.5 1 calc R U P C 1
H46B H 0.200400 0.658649 0.264913 0.063 Uiso 0.5 1 calc R U P C 1
O1B O 0.284122 0.725857 0.298213 0.0455(11) Uani 0.5 1 d D U P C 2
C43B C 0.2130(7) 0.7033(5) 0.2618(4) 0.0526(12) Uani 0.5 1 d D U P C 2
H43C H 0.161386 0.731724 0.249883 0.063 Uiso 0.5 1 calc R U P C 2
H43D H 0.190560 0.672336 0.284218 0.063 Uiso 0.5 1 calc R U P C 2
C44B C 0.2304(8) 0.6793(5) 0.2030(5) 0.0566(14) Uani 0.5 1 d D U P C 2
H44C H 0.181941 0.692602 0.165176 0.068 Uiso 0.5 1 calc R U P C 2
H44D H 0.231358 0.637372 0.203603 0.068 Uiso 0.5 1 calc R U P C 2
C45B C 0.3311(8) 0.7045(5) 0.2072(5) 0.0553(13) Uani 0.5 1 d D U P C 2
H45C H 0.379929 0.674191 0.216559 0.066 Uiso 0.5 1 calc R U P C 2
H45D H 0.331469 0.722569 0.167181 0.066 Uiso 0.5 1 calc R U P C 2
C46B C 0.3506(8) 0.7452(5) 0.2560(4) 0.0486(13) Uani 0.5 1 d D U P C 2
H46C H 0.333941 0.783816 0.239257 0.058 Uiso 0.5 1 calc R U P C 2
H46D H 0.418670 0.744368 0.279964 0.058 Uiso 0.5 1 calc R U P C 2
O2 O 0.1598(2) 0.76485(13) 0.39261(16) 0.0291(8) Uani 1 1 d . . . . .
C47 C 0.1159(4) 0.8129(2) 0.3573(3) 0.0382(14) Uani 1 1 d . . . . .
H47A H 0.110616 0.807284 0.312373 0.046 Uiso 1 1 calc R U . . .
H47B H 0.154066 0.847449 0.371710 0.046 Uiso 1 1 calc R U . . .
C48 C 0.0185(4) 0.8186(3) 0.3673(3) 0.0428(15) Uani 1 1 d . . . . .
H48A H -0.002829 0.858603 0.363827 0.051 Uiso 1 1 calc R U . . .
H48B H -0.029114 0.795383 0.336991 0.051 Uiso 1 1 calc R U . . .
C49 C 0.0345(3) 0.7969(2) 0.4324(2) 0.0356(13) Uani 1 1 d . . . . .
H49A H -0.025503 0.783098 0.439755 0.043 Uiso 1 1 calc R U . . .
H49B H 0.062715 0.826397 0.463635 0.043 Uiso 1 1 calc R U . . .
C50 C 0.1039(3) 0.7488(2) 0.4339(3) 0.0393(13) Uani 1 1 d . . . . .
H50A H 0.145433 0.743142 0.476806 0.047 Uiso 1 1 calc R U . . .
H50B H 0.069080 0.713138 0.419523 0.047 Uiso 1 1 calc R U . . .
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'
Ba Ba -0.3244 2.2819 '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'
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
_geom_angle_publ_flag
O1B Ba1 O2 70.99(7) . . ?
O2 Ba1 O1A 74.15(7) . . ?
O1B Ba1 S8 122.70(2) . . ?
O2 Ba1 S8 156.95(7) . . ?
O1A Ba1 S8 120.79(2) . . ?
O1B Ba1 S1 91.41(2) . . ?
O2 Ba1 S1 131.81(7) . . ?
O1A Ba1 S1 87.00(2) . . ?
S8 Ba1 S1 69.62(3) . . ?
O1B Ba1 S10 120.32(2) . . ?
O2 Ba1 S10 81.59(7) . . ?
O1A Ba1 S10 124.37(2) . . ?
S8 Ba1 S10 75.43(3) . . ?
S1 Ba1 S10 142.08(3) . . ?
O1B Ba1 S2 75.96(2) . . ?
O2 Ba1 S2 79.36(7) . . ?
O1A Ba1 S2 73.26(2) . . ?
S8 Ba1 S2 120.38(3) . . ?
S1 Ba1 S2 52.62(3) . . ?
S10 Ba1 S2 148.75(3) . . ?
O1B Ba1 S7 70.263(19) . . ?
O2 Ba1 S7 134.55(7) . . ?
O1A Ba1 S7 68.741(19) . . ?
S8 Ba1 S7 52.55(3) . . ?
S1 Ba1 S7 71.78(3) . . ?
S10 Ba1 S7 98.29(3) . . ?
S2 Ba1 S7 112.72(3) . . ?
O1B Ba1 S9 69.32(2) . . ?
O2 Ba1 S9 71.51(6) . . ?
O1A Ba1 S9 73.09(2) . . ?
S8 Ba1 S9 95.05(3) . . ?
S1 Ba1 S9 144.17(3) . . ?
S10 Ba1 S9 51.75(3) . . ?
S2 Ba1 S9 140.19(3) . . ?
S7 Ba1 S9 73.29(3) . . ?
O1B Ba1 S4 127.43(2) . . ?
O2 Ba1 S4 64.94(7) . . ?
O1A Ba1 S4 128.14(2) . . ?
S8 Ba1 S4 108.77(3) . . ?
S1 Ba1 S4 97.10(3) . . ?
S10 Ba1 S4 80.37(3) . . ?
S2 Ba1 S4 69.19(3) . . ?
S7 Ba1 S4 160.32(3) . . ?
S9 Ba1 S4 118.67(3) . . ?
O1B Ba1 S3 167.83(2) . . ?
O2 Ba1 S3 112.39(7) . . ?
O1A Ba1 S3 163.77(2) . . ?
S8 Ba1 S3 58.63(3) . . ?
S1 Ba1 S3 77.66(3) . . ?
S10 Ba1 S3 71.82(3) . . ?
S2 Ba1 S3 92.96(3) . . ?
S7 Ba1 S3 110.53(3) . . ?
S9 Ba1 S3 122.79(3) . . ?
S4 Ba1 S3 50.22(3) . . ?
O1B Ba1 Ba3 98.258(9) . . ?
O2 Ba1 Ba3 116.57(6) . . ?
O1A Ba1 Ba3 99.709(8) . . ?
S8 Ba1 Ba3 47.376(19) . . ?
S1 Ba1 Ba3 110.04(2) . . ?
S10 Ba1 Ba3 49.67(2) . . ?
S2 Ba1 Ba3 160.75(2) . . ?
S7 Ba1 Ba3 48.66(2) . . ?
S9 Ba1 Ba3 47.673(19) . . ?
S4 Ba1 Ba3 126.13(2) . . ?
S3 Ba1 Ba3 90.61(2) . . ?
S2 Ba2 S3 103.81(3) . . ?
S2 Ba2 S6 124.28(3) . . ?
S3 Ba2 S6 102.19(3) . . ?
S2 Ba2 S6 90.32(3) . 3_676 ?
S3 Ba2 S6 141.29(3) . 3_676 ?
S6 Ba2 S6 98.79(3) . 3_676 ?
S2 Ba2 S5 76.08(3) . . ?
S3 Ba2 S5 143.38(3) . . ?
S6 Ba2 S5 54.48(3) . . ?
S6 Ba2 S5 74.71(3) 3_676 . ?
S2 Ba2 S4 74.04(3) . . ?
S3 Ba2 S4 54.73(3) . . ?
S6 Ba2 S4 82.58(3) . . ?
S6 Ba2 S4 161.47(3) 3_676 . ?
S5 Ba2 S4 91.59(3) . . ?
S2 Ba2 S5 143.74(3) . 3_676 ?
S3 Ba2 S5 100.82(3) . 3_676 ?
S6 Ba2 S5 74.76(3) . 3_676 ?
S6 Ba2 S5 54.36(3) 3_676 3_676 ?
S5 Ba2 S5 99.03(3) . 3_676 ?
S4 Ba2 S5 142.18(3) . 3_676 ?
S2 Ba2 S1 54.58(3) . . ?
S3 Ba2 S1 83.14(3) . . ?
S6 Ba2 S1 174.54(3) . . ?
S6 Ba2 S1 76.10(3) 3_676 . ?
S5 Ba2 S1 121.48(3) . . ?
S4 Ba2 S1 101.64(3) . . ?
S5 Ba2 S1 103.29(3) 3_676 . ?
S2 Ba2 C1 30.37(8) . . ?
S3 Ba2 C1 105.72(8) . . ?
S6 Ba2 C1 146.70(8) . . ?
S6 Ba2 C1 69.73(8) 3_676 . ?
S5 Ba2 C1 92.24(8) . . ?
S4 Ba2 C1 98.99(8) . . ?
S5 Ba2 C1 116.58(8) 3_676 . ?
S1 Ba2 C1 29.73(8) . . ?
S2 Ba2 Ba2 115.87(2) . 3_676 ?
S3 Ba2 Ba2 139.67(3) . 3_676 ?
S6 Ba2 Ba2 49.48(2) . 3_676 ?
S6 Ba2 Ba2 49.31(2) 3_676 3_676 ?
S5 Ba2 Ba2 49.56(2) . 3_676 ?
S4 Ba2 Ba2 129.07(2) . 3_676 ?
S5 Ba2 Ba2 49.46(2) 3_676 3_676 ?
S1 Ba2 Ba2 125.38(2) . 3_676 ?
C1 Ba2 Ba2 112.02(8) . 3_676 ?
S2 Ba2 Ba1 50.70(2) . . ?
S3 Ba2 Ba1 53.53(2) . . ?
S6 Ba2 Ba1 134.58(2) . . ?
S6 Ba2 Ba1 124.35(2) 3_676 . ?
S5 Ba2 Ba1 119.61(2) . . ?
S4 Ba2 Ba1 52.02(2) . . ?
S5 Ba2 Ba1 140.23(2) 3_676 . ?
S1 Ba2 Ba1 49.82(2) . . ?
C1 Ba2 Ba1 57.08(8) . . ?
Ba2 Ba2 Ba1 166.568(12) 3_676 . ?
S8 Ba3 S9 103.45(3) . . ?
S8 Ba3 S12 145.92(3) . . ?
S9 Ba3 S12 79.23(3) . . ?
S8 Ba3 S12 96.56(3) . 3_666 ?
S9 Ba3 S12 148.01(3) . 3_666 ?
S12 Ba3 S12 97.84(3) . 3_666 ?
S8 Ba3 S11 137.90(3) . 3_666 ?
S9 Ba3 S11 94.12(3) . 3_666 ?
S12 Ba3 S11 74.47(3) . 3_666 ?
S12 Ba3 S11 55.03(3) 3_666 3_666 ?
S8 Ba3 S7 55.17(3) . . ?
S9 Ba3 S7 78.39(3) . . ?
S12 Ba3 S7 93.29(3) . . ?
S12 Ba3 S7 133.54(3) 3_666 . ?
S11 Ba3 S7 166.77(3) 3_666 . ?
S8 Ba3 S11 100.93(3) . . ?
S9 Ba3 S11 125.46(3) . . ?
S12 Ba3 S11 54.75(3) . . ?
S12 Ba3 S11 73.43(3) 3_666 . ?
S11 Ba3 S11 99.20(3) 3_666 . ?
S7 Ba3 S11 76.99(3) . . ?
S8 Ba3 S10 78.33(3) . . ?
S9 Ba3 S10 54.27(3) . . ?
S12 Ba3 S10 125.62(3) . . ?
S12 Ba3 S10 107.27(3) 3_666 . ?
S11 Ba3 S10 81.79(3) 3_666 . ?
S7 Ba3 S10 102.03(3) . . ?
S11 Ba3 S10 179.01(3) . . ?
S8 Ba3 C36 102.34(8) . . ?
S9 Ba3 C36 29.76(8) . . ?
S12 Ba3 C36 96.09(8) . . ?
S12 Ba3 C36 121.53(8) 3_666 . ?
S11 Ba3 C36 75.19(8) 3_666 . ?
S7 Ba3 C36 101.71(8) . . ?
S11 Ba3 C36 150.26(8) . . ?
S10 Ba3 C36 29.92(8) . . ?
S8 Ba3 C22 29.99(8) . . ?
S9 Ba3 C22 101.88(7) . . ?
S12 Ba3 C22 115.94(8) . . ?
S12 Ba3 C22 107.81(7) 3_666 . ?
S11 Ba3 C22 162.20(8) 3_666 . ?
S7 Ba3 C22 30.04(8) . . ?
S11 Ba3 C22 77.88(8) . . ?
S10 Ba3 C22 101.21(8) . . ?
C36 Ba3 C22 115.91(10) . . ?
S8 Ba3 Ba3 135.66(2) . 3_666 ?
S9 Ba3 Ba3 120.41(2) . 3_666 ?
S12 Ba3 Ba3 49.17(2) . 3_666 ?
S12 Ba3 Ba3 48.67(2) 3_666 3_666 ?
S11 Ba3 Ba3 50.15(2) 3_666 3_666 ?
S7 Ba3 Ba3 124.73(2) . 3_666 ?
S11 Ba3 Ba3 49.05(2) . 3_666 ?
S10 Ba3 Ba3 131.94(2) . 3_666 ?
C36 Ba3 Ba3 118.67(7) . 3_666 ?
C22 Ba3 Ba3 124.41(7) . 3_666 ?
S8 Ba3 Ba1 50.70(2) . . ?
S9 Ba3 Ba1 52.75(2) . . ?
S12 Ba3 Ba1 122.15(2) . . ?
S12 Ba3 Ba1 140.01(2) 3_666 . ?
S11 Ba3 Ba1 131.39(2) 3_666 . ?
S7 Ba3 Ba1 51.41(2) . . ?
S11 Ba3 Ba1 128.36(2) . . ?
S10 Ba3 Ba1 50.66(2) . . ?
C36 Ba3 Ba1 58.78(7) . . ?
C22 Ba3 Ba1 57.15(7) . . ?
Ba3 Ba3 Ba1 171.316(11) 3_666 . ?
C1 S1 Ba2 79.05(16) . . ?
C1 S1 Ba1 90.77(16) . . ?
Ba2 S1 Ba1 81.01(3) . . ?
C1 S2 Ba2 82.99(15) . . ?
C1 S2 Ba1 89.53(15) . . ?
Ba2 S2 Ba1 82.54(3) . . ?
C15 S3 Ba2 88.69(16) . . ?
C15 S3 Ba1 85.75(16) . . ?
Ba2 S3 Ba1 79.93(3) . . ?
C15 S4 Ba2 86.15(17) . . ?
C15 S4 Ba1 88.07(16) . . ?
Ba2 S4 Ba1 79.89(3) . . ?
C8 S5 Ba2 84.13(15) . . ?
C8 S5 Ba2 86.90(14) . 3_676 ?
Ba2 S5 Ba2 80.97(3) . 3_676 ?
C8 S6 Ba2 84.29(14) . . ?
C8 S6 Ba2 86.95(15) . 3_676 ?
Ba2 S6 Ba2 81.20(3) . 3_676 ?
C22 S7 Ba3 81.65(15) . . ?
C22 S7 Ba1 88.19(15) . . ?
Ba3 S7 Ba1 79.93(3) . . ?
C22 S8 Ba3 84.37(15) . . ?
C22 S8 Ba1 90.10(15) . . ?
Ba3 S8 Ba1 81.92(3) . . ?
C36 S9 Ba3 83.27(14) . . ?
C36 S9 Ba1 89.79(15) . . ?
Ba3 S9 Ba1 79.58(3) . . ?
C36 S10 Ba3 79.95(14) . . ?
C36 S10 Ba1 92.68(16) . . ?
Ba3 S10 Ba1 79.67(3) . . ?
C29 S11 Ba3 85.72(16) . 3_666 ?
C29 S11 Ba3 83.37(15) . . ?
Ba3 S11 Ba3 80.80(3) 3_666 . ?
C29 S12 Ba3 86.08(15) . . ?
C29 S12 Ba3 86.01(15) . 3_666 ?
Ba3 S12 Ba3 82.16(3) . 3_666 ?
C29 N5 C33 120.8(4) . . ?
C29 N5 C30 123.6(4) . . ?
C33 N5 C30 115.6(4) . . ?
C36 N6 C37 121.3(4) . . ?
C36 N6 C40 124.4(4) . . ?
C37 N6 C40 114.2(4) . . ?
N1B C1 S1 123.3(4) . . ?
N1A C1 S1 120.5(4) . . ?
N1B C1 S2 119.2(4) . . ?
N1A C1 S2 121.9(4) . . ?
S1 C1 S2 117.4(3) . . ?
N1B C1 Ba2 136.5(5) . . ?
N1A C1 Ba2 129.6(5) . . ?
S1 C1 Ba2 71.23(15) . . ?
S2 C1 Ba2 66.64(15) . . ?
C1 N1A C2A 126.2(6) . . ?
C1 N1A C5A 119.8(6) . . ?
C2A N1A C5A 114.0(5) . . ?
N1A C2A C3A 114.6(6) . . ?
N1A C2A C4A 115.4(6) . . ?
C3A C2A C4A 116.8(6) . . ?
N1A C2A H2A 102.3 . . ?
C3A C2A H2A 102.3 . . ?
C4A C2A H2A 102.3 . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2A C4A H4A1 109.5 . . ?
C2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C2A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
N1A C5A C7A 110.4(6) . . ?
N1A C5A C6A 112.8(6) . . ?
C7A C5A C6A 112.0(6) . . ?
N1A C5A H5A 107.1 . . ?
C7A C5A H5A 107.1 . . ?
C6A C5A H5A 107.1 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C5A C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C5A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C1 N1B C5B 125.4(6) . . ?
C1 N1B C2B 120.4(6) . . ?
C5B N1B C2B 113.3(5) . . ?
N1B C2B C3B 111.6(5) . . ?
N1B C2B C4B 110.9(5) . . ?
C3B C2B C4B 111.3(6) . . ?
N1B C2B H2B 107.6 . . ?
C3B C2B H2B 107.6 . . ?
C4B C2B H2B 107.6 . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
C2B C4B H4B1 109.5 . . ?
C2B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C2B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C6B C5B N1B 113.4(6) . . ?
C6B C5B C7B 117.2(7) . . ?
N1B C5B C7B 115.5(6) . . ?
C6B C5B H5B 102.7 . . ?
N1B C5B H5B 102.7 . . ?
C7B C5B H5B 102.7 . . ?
C5B C7B H7B1 109.5 . . ?
C5B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C5B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
N2 C8 S5 121.4(3) . . ?
N2 C8 S6 121.0(3) . . ?
S5 C8 S6 117.6(2) . . ?
C8 N2 C12 121.3(3) . . ?
C8 N2 C9 124.5(3) . . ?
C12 N2 C9 114.0(3) . . ?
N2 C9 C10 113.8(3) . . ?
N2 C9 C11 112.1(3) . . ?
C10 C9 C11 114.2(4) . . ?
N2 C9 H9 105.2 . . ?
C10 C9 H9 105.2 . . ?
C11 C9 H9 105.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C14 111.2(4) . . ?
N2 C12 C13 111.7(4) . . ?
C14 C12 C13 113.3(4) . . ?
N2 C12 H12 106.7 . . ?
C14 C12 H12 106.7 . . ?
C13 C12 H12 106.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3B C15 S4 125.1(7) . . ?
N3A C15 S4 117.4(7) . . ?
N3B C15 S3 118.1(7) . . ?
N3A C15 S3 125.6(7) . . ?
S4 C15 S3 116.8(3) . . ?
C15 N3A C20A 123.8(10) . . ?
C15 N3A C17A 120.3(10) . . ?
C20A N3A C17A 115.7(6) . . ?
C20A C16A H16A 109.5 . . ?
C20A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C20A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A C19A 113.6(7) . . ?
C18A C17A N3A 111.7(6) . . ?
C19A C17A N3A 110.0(7) . . ?
C18A C17A H17A 107.1 . . ?
C19A C17A H17A 107.1 . . ?
N3A C17A H17A 107.1 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C16A C20A C21A 116.4(7) . . ?
C16A C20A N3A 113.5(6) . . ?
C21A C20A N3A 115.6(6) . . ?
C16A C20A H20A 102.9 . . ?
C21A C20A H20A 102.9 . . ?
N3A C20A H20A 102.9 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C15 N3B C20B 124.0(10) . . ?
C15 N3B C17B 120.3(10) . . ?
C20B N3B C17B 115.7(6) . . ?
C20B C16B H16D 109.5 . . ?
C20B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C20B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18B C17B C19B 114.2(7) . . ?
C18B C17B N3B 111.5(6) . . ?
C19B C17B N3B 109.7(7) . . ?
C18B C17B H17B 107.0 . . ?
C19B C17B H17B 107.0 . . ?
N3B C17B H17B 107.0 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C16B C20B C21B 116.1(7) . . ?
C16B C20B N3B 113.3(6) . . ?
C21B C20B N3B 115.2(6) . . ?
C16B C20B H20B 103.3 . . ?
C21B C20B H20B 103.3 . . ?
N3B C20B H20B 103.3 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N4 C22 S8 121.5(3) . . ?
N4 C22 S7 121.6(3) . . ?
S8 C22 S7 116.9(3) . . ?
N4 C22 Ba3 138.4(3) . . ?
S8 C22 Ba3 65.64(14) . . ?
S7 C22 Ba3 68.32(14) . . ?
C22 N4 C26 121.5(4) . . ?
C22 N4 C23 123.9(4) . . ?
C26 N4 C23 114.5(4) . . ?
N4 C23 C25 113.7(4) . . ?
N4 C23 C24 113.3(4) . . ?
C25 C23 C24 113.6(4) . . ?
N4 C23 H23 105.0 . . ?
C25 C23 H23 105.0 . . ?
C24 C23 H23 105.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C28 111.4(4) . . ?
N4 C26 C27 110.8(4) . . ?
C28 C26 C27 112.8(4) . . ?
N4 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 S12 121.4(4) . . ?
N5 C29 S11 121.1(4) . . ?
S12 C29 S11 117.5(3) . . ?
N5 C30 C31 112.6(5) . . ?
N5 C30 C32 112.8(5) . . ?
C31 C30 C32 115.1(6) . . ?
N5 C30 H30 105.0 . . ?
C31 C30 H30 105.0 . . ?
C32 C30 H30 105.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C35 111.1(5) . . ?
N5 C33 C34 110.7(5) . . ?
C35 C33 C34 114.0(6) . . ?
N5 C33 H33 106.9 . . ?
C35 C33 H33 106.9 . . ?
C34 C33 H33 106.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 C36 S9 121.7(4) . . ?
N6 C36 S10 121.1(4) . . ?
S9 C36 S10 117.1(3) . . ?
N6 C36 Ba3 134.4(3) . . ?
S9 C36 Ba3 66.96(13) . . ?
S10 C36 Ba3 70.14(13) . . ?
N6 C37 C39 112.5(5) . . ?
N6 C37 C38 111.0(4) . . ?
C39 C37 C38 111.5(4) . . ?
N6 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 C42 112.4(4) . . ?
N6 C40 C41 114.9(4) . . ?
C42 C40 C41 112.7(5) . . ?
N6 C40 H40 105.2 . . ?
C42 C40 H40 105.2 . . ?
C41 C40 H40 105.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43A O1A C46A 106.6(5) . . ?
C43A O1A Ba1 132.5(4) . . ?
C46A O1A Ba1 121.0(3) . . ?
O1A C43A C44A 115.9(8) . . ?
O1A C43A H43A 108.3 . . ?
C44A C43A H43A 108.3 . . ?
O1A C43A H43B 108.3 . . ?
C44A C43A H43B 108.3 . . ?
H43A C43A H43B 107.4 . . ?
C43A C44A C45A 98.9(7) . . ?
C43A C44A H44A 112.0 . . ?
C45A C44A H44A 112.0 . . ?
C43A C44A H44B 112.0 . . ?
C45A C44A H44B 112.0 . . ?
H44A C44A H44B 109.7 . . ?
C46A C45A C44A 104.8(8) . . ?
C46A C45A H45A 110.8 . . ?
C44A C45A H45A 110.8 . . ?
C46A C45A H45B 110.8 . . ?
C44A C45A H45B 110.8 . . ?
H45A C45A H45B 108.9 . . ?
C45A C46A O1A 102.4(7) . . ?
C45A C46A H46A 111.3 . . ?
O1A C46A H46A 111.3 . . ?
C45A C46A H46B 111.3 . . ?
O1A C46A H46B 111.3 . . ?
H46A C46A H46B 109.2 . . ?
C43B O1B C46B 105.7(5) . . ?
C43B O1B Ba1 140.5(5) . . ?
C46B O1B Ba1 113.8(4) . . ?
O1B C43B C44B 114.6(8) . . ?
O1B C43B H43C 108.6 . . ?
C44B C43B H43C 108.6 . . ?
O1B C43B H43D 108.6 . . ?
C44B C43B H43D 108.6 . . ?
H43C C43B H43D 107.6 . . ?
C43B C44B C45B 100.7(7) . . ?
C43B C44B H44C 111.6 . . ?
C45B C44B H44C 111.6 . . ?
C43B C44B H44D 111.6 . . ?
C45B C44B H44D 111.6 . . ?
H44C C44B H44D 109.4 . . ?
C46B C45B C44B 106.8(8) . . ?
C46B C45B H45C 110.4 . . ?
C44B C45B H45C 110.4 . . ?
C46B C45B H45D 110.4 . . ?
C44B C45B H45D 110.4 . . ?
H45C C45B H45D 108.6 . . ?
C45B C46B O1B 103.4(7) . . ?
C45B C46B H46C 111.1 . . ?
O1B C46B H46C 111.1 . . ?
C45B C46B H46D 111.1 . . ?
O1B C46B H46D 111.1 . . ?
H46C C46B H46D 109.0 . . ?
C47 O2 C50 108.3(4) . . ?
C47 O2 Ba1 121.2(3) . . ?
C50 O2 Ba1 122.1(3) . . ?
O2 C47 C48 106.7(4) . . ?
O2 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O2 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C49 C48 C47 102.2(4) . . ?
C49 C48 H48A 111.3 . . ?
C47 C48 H48A 111.3 . . ?
C49 C48 H48B 111.3 . . ?
C47 C48 H48B 111.3 . . ?
H48A C48 H48B 109.2 . . ?
C48 C49 C50 101.7(4) . . ?
C48 C49 H49A 111.4 . . ?
C50 C49 H49A 111.4 . . ?
C48 C49 H49B 111.4 . . ?
C50 C49 H49B 111.4 . . ?
H49A C49 H49B 109.3 . . ?
O2 C50 C49 106.4(4) . . ?
O2 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
O2 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O1B 2.7837(3) . ?
Ba1 O2 2.839(3) . ?
Ba1 O1A 2.8418(3) . ?
Ba1 S8 3.2984(11) . ?
Ba1 S1 3.3071(12) . ?
Ba1 S10 3.3174(12) . ?
Ba1 S2 3.3367(12) . ?
Ba1 S7 3.3501(12) . ?
Ba1 S9 3.4154(12) . ?
Ba1 S4 3.4232(13) . ?
Ba1 S3 3.4923(13) . ?
Ba1 Ba3 4.2200(4) . ?
Ba2 S2 3.1417(12) . ?
Ba2 S3 3.1518(13) . ?
Ba2 S6 3.2226(12) . ?
Ba2 S6 3.2308(12) 3_676 ?
Ba2 S5 3.2318(12) . ?
Ba2 S4 3.2325(12) . ?
Ba2 S5 3.2368(11) 3_676 ?
Ba2 S1 3.2757(12) . ?
Ba2 C1 3.397(5) . ?
Ba2 Ba2 4.1998(6) 3_676 ?
Ba3 S8 3.1363(11) . ?
Ba3 S9 3.1723(11) . ?
Ba3 S12 3.1749(12) . ?
Ba3 S12 3.1989(12) 3_666 ?
Ba3 S11 3.2045(11) 3_666 ?
Ba3 S7 3.2178(12) . ?
Ba3 S11 3.2574(12) . ?
Ba3 S10 3.2700(11) . ?
Ba3 C36 3.423(4) . ?
Ba3 C22 3.426(4) . ?
Ba3 Ba3 4.1881(5) 3_666 ?
S1 C1 1.716(5) . ?
S2 C1 1.730(5) . ?
S3 C15 1.725(5) . ?
S4 C15 1.720(5) . ?
S5 C8 1.723(4) . ?
S6 C8 1.732(4) . ?
S7 C22 1.733(4) . ?
S8 C22 1.721(5) . ?
S9 C36 1.711(5) . ?
S10 C36 1.734(5) . ?
S11 C29 1.734(5) . ?
S12 C29 1.727(5) . ?
N5 C29 1.337(6) . ?
N5 C33 1.474(7) . ?
N5 C30 1.496(6) . ?
N6 C36 1.353(5) . ?
N6 C37 1.480(6) . ?
N6 C40 1.490(6) . ?
C1 N1B 1.321(9) . ?
C1 N1A 1.377(9) . ?
N1A C2A 1.491(5) . ?
N1A C5A 1.495(6) . ?
C2A C3A 1.508(6) . ?
C2A C4A 1.510(6) . ?
C2A H2A 1.0000 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A C7A 1.500(7) . ?
C5A C6A 1.512(7) . ?
C5A H5A 1.0000 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
N1B C5B 1.487(6) . ?
N1B C2B 1.504(5) . ?
C2B C3B 1.523(6) . ?
C2B C4B 1.527(6) . ?
C2B H2B 1.0000 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B C6B 1.482(7) . ?
C5B C7B 1.498(7) . ?
C5B H5B 1.0000 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C8 N2 1.333(5) . ?
N2 C12 1.488(5) . ?
N2 C9 1.497(4) . ?
C9 C10 1.517(5) . ?
C9 C11 1.522(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.500(6) . ?
C12 C13 1.511(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N3B 1.284(12) . ?
C15 N3A 1.412(12) . ?
N3A C20A 1.493(8) . ?
N3A C17A 1.523(8) . ?
C16A C20A 1.483(9) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.511(9) . ?
C17A C19A 1.518(9) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C21A 1.489(9) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
N3B C20B 1.495(8) . ?
N3B C17B 1.523(8) . ?
C16B C20B 1.485(9) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.511(9) . ?
C17B C19B 1.517(9) . ?
C17B H17B 1.0000 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B C21B 1.490(9) . ?
C20B H20B 1.0000 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22 N4 1.343(5) . ?
N4 C26 1.479(6) . ?
N4 C23 1.490(6) . ?
C23 C25 1.517(7) . ?
C23 C24 1.524(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.516(7) . ?
C26 C27 1.530(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.521(8) . ?
C30 C32 1.526(9) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.522(9) . ?
C33 C34 1.535(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 C39 1.524(7) . ?
C37 C38 1.537(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.524(7) . ?
C40 C41 1.526(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1A C43A 1.245(8) . ?
O1A C46A 1.594(9) . ?
C43A C44A 1.508(11) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.566(11) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.424(11) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
O1B C43B 1.247(8) . ?
O1B C46B 1.592(9) . ?
C43B C44B 1.509(11) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.565(11) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.418(11) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
O2 C47 1.428(5) . ?
O2 C50 1.436(6) . ?
C47 C48 1.504(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.494(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.516(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba2 S1 C1 N1B 133.9(7) . . . . ?
Ba1 S1 C1 N1B -145.4(7) . . . . ?
Ba2 S1 C1 N1A 125.6(6) . . . . ?
Ba1 S1 C1 N1A -153.7(6) . . . . ?
Ba2 S1 C1 S2 -49.6(2) . . . . ?
Ba1 S1 C1 S2 31.1(2) . . . . ?
Ba1 S1 C1 Ba2 80.69(4) . . . . ?
Ba2 S2 C1 N1B -131.6(6) . . . . ?
Ba1 S2 C1 N1B 145.8(6) . . . . ?
Ba2 S2 C1 N1A -123.3(6) . . . . ?
Ba1 S2 C1 N1A 154.1(6) . . . . ?
Ba2 S2 C1 S1 51.8(2) . . . . ?
Ba1 S2 C1 S1 -30.8(2) . . . . ?
Ba1 S2 C1 Ba2 -82.54(3) . . . . ?
S1 C1 N1A C2A -179.9(6) . . . . ?
S2 C1 N1A C2A -4.9(11) . . . . ?
Ba2 C1 N1A C2A -89.7(9) . . . . ?
S1 C1 N1A C5A -1.4(11) . . . . ?
S2 C1 N1A C5A 173.6(6) . . . . ?
Ba2 C1 N1A C5A 88.8(8) . . . . ?
C1 N1A C2A C3A 72.3(12) . . . . ?
C5A N1A C2A C3A -106.3(10) . . . . ?
C1 N1A C2A C4A -67.8(12) . . . . ?
C5A N1A C2A C4A 113.6(10) . . . . ?
C1 N1A C5A C7A 94.7(10) . . . . ?
C2A N1A C5A C7A -86.7(8) . . . . ?
C1 N1A C5A C6A -139.2(9) . . . . ?
C2A N1A C5A C6A 39.5(9) . . . . ?
S1 C1 N1B C5B 14.8(12) . . . . ?
S2 C1 N1B C5B -161.6(7) . . . . ?
Ba2 C1 N1B C5B 112.5(8) . . . . ?
S1 C1 N1B C2B -177.0(5) . . . . ?
S2 C1 N1B C2B 6.6(10) . . . . ?
Ba2 C1 N1B C2B -79.3(9) . . . . ?
C1 N1B C2B C3B 109.5(10) . . . . ?
C5B N1B C2B C3B -81.0(9) . . . . ?
C1 N1B C2B C4B -125.9(9) . . . . ?
C5B N1B C2B C4B 43.7(9) . . . . ?
C1 N1B C5B C6B -78.0(14) . . . . ?
C2B N1B C5B C6B 113.1(12) . . . . ?
C1 N1B C5B C7B 61.2(12) . . . . ?
C2B N1B C5B C7B -107.7(9) . . . . ?
Ba2 S5 C8 N2 -135.5(4) . . . . ?
Ba2 S5 C8 N2 143.2(3) 3_676 . . . ?
Ba2 S5 C8 S6 43.8(2) . . . . ?
Ba2 S5 C8 S6 -37.4(2) 3_676 . . . ?
Ba2 S6 C8 N2 135.4(3) . . . . ?
Ba2 S6 C8 N2 -143.1(3) 3_676 . . . ?
Ba2 S6 C8 S5 -44.0(2) . . . . ?
Ba2 S6 C8 S5 37.5(2) 3_676 . . . ?
S5 C8 N2 C12 -176.7(3) . . . . ?
S6 C8 N2 C12 4.0(6) . . . . ?
S5 C8 N2 C9 8.4(6) . . . . ?
S6 C8 N2 C9 -170.9(3) . . . . ?
C8 N2 C9 C10 -69.1(5) . . . . ?
C12 N2 C9 C10 115.7(4) . . . . ?
C8 N2 C9 C11 62.3(5) . . . . ?
C12 N2 C9 C11 -112.9(4) . . . . ?
C8 N2 C12 C14 -111.7(5) . . . . ?
C9 N2 C12 C14 63.6(5) . . . . ?
C8 N2 C12 C13 120.6(5) . . . . ?
C9 N2 C12 C13 -64.0(5) . . . . ?
Ba2 S4 C15 N3B 144.7(10) . . . . ?
Ba1 S4 C15 N3B -135.3(10) . . . . ?
Ba2 S4 C15 N3A 148.0(9) . . . . ?
Ba1 S4 C15 N3A -132.0(9) . . . . ?
Ba2 S4 C15 S3 -35.9(2) . . . . ?
Ba1 S4 C15 S3 44.1(2) . . . . ?
Ba2 S3 C15 N3B -143.7(10) . . . . ?
Ba1 S3 C15 N3B 136.3(10) . . . . ?
Ba2 S3 C15 N3A -147.4(9) . . . . ?
Ba1 S3 C15 N3A 132.6(10) . . . . ?
Ba2 S3 C15 S4 36.8(2) . . . . ?
Ba1 S3 C15 S4 -43.1(2) . . . . ?
S4 C15 N3A C20A -177.4(8) . . . . ?
S3 C15 N3A C20A 6.9(15) . . . . ?
S4 C15 N3A C17A 7.2(13) . . . . ?
S3 C15 N3A C17A -168.5(6) . . . . ?
C15 N3A C17A C18A 108.7(13) . . . . ?
C20A N3A C17A C18A -67.1(10) . . . . ?
C15 N3A C17A C19A -124.2(13) . . . . ?
C20A N3A C17A C19A 60.0(10) . . . . ?
C15 N3A C20A C16A 70.4(14) . . . . ?
C17A N3A C20A C16A -114.0(11) . . . . ?
C15 N3A C20A C21A -67.8(15) . . . . ?
C17A N3A C20A C21A 107.8(11) . . . . ?
S4 C15 N3B C20B -176.5(7) . . . . ?
S3 C15 N3B C20B 4.0(15) . . . . ?
S4 C15 N3B C17B 2.7(16) . . . . ?
S3 C15 N3B C17B -176.8(7) . . . . ?
C15 N3B C17B C18B 116.0(14) . . . . ?
C20B N3B C17B C18B -64.7(11) . . . . ?
C15 N3B C17B C19B -116.6(14) . . . . ?
C20B N3B C17B C19B 62.7(10) . . . . ?
C15 N3B C20B C16B 69.7(15) . . . . ?
C17B N3B C20B C16B -109.5(11) . . . . ?
C15 N3B C20B C21B -67.3(15) . . . . ?
C17B N3B C20B C21B 113.5(11) . . . . ?
Ba3 S8 C22 N4 -133.2(4) . . . . ?
Ba1 S8 C22 N4 144.9(3) . . . . ?
Ba3 S8 C22 S7 46.8(2) . . . . ?
Ba1 S8 C22 S7 -35.1(2) . . . . ?
Ba1 S8 C22 Ba3 -81.87(3) . . . . ?
Ba3 S7 C22 N4 134.4(4) . . . . ?
Ba1 S7 C22 N4 -145.5(4) . . . . ?
Ba3 S7 C22 S8 -45.6(2) . . . . ?
Ba1 S7 C22 S8 34.5(2) . . . . ?
Ba1 S7 C22 Ba3 80.09(3) . . . . ?
S8 C22 N4 C26 -177.1(3) . . . . ?
S7 C22 N4 C26 2.8(6) . . . . ?
Ba3 C22 N4 C26 95.0(5) . . . . ?
S8 C22 N4 C23 4.9(6) . . . . ?
S7 C22 N4 C23 -175.1(3) . . . . ?
Ba3 C22 N4 C23 -82.9(6) . . . . ?
C22 N4 C23 C25 62.3(6) . . . . ?
C26 N4 C23 C25 -115.8(5) . . . . ?
C22 N4 C23 C24 -69.4(6) . . . . ?
C26 N4 C23 C24 112.5(5) . . . . ?
C22 N4 C26 C28 -112.2(5) . . . . ?
C23 N4 C26 C28 65.9(5) . . . . ?
C22 N4 C26 C27 121.3(5) . . . . ?
C23 N4 C26 C27 -60.6(5) . . . . ?
C33 N5 C29 S12 -178.4(4) . . . . ?
C30 N5 C29 S12 -0.6(7) . . . . ?
C33 N5 C29 S11 2.3(7) . . . . ?
C30 N5 C29 S11 -179.9(4) . . . . ?
Ba3 S12 C29 N5 -136.3(4) . . . . ?
Ba3 S12 C29 N5 141.3(4) 3_666 . . . ?
Ba3 S12 C29 S11 43.0(2) . . . . ?
Ba3 S12 C29 S11 -39.4(2) 3_666 . . . ?
Ba3 S11 C29 N5 -141.4(4) 3_666 . . . ?
Ba3 S11 C29 N5 137.4(4) . . . . ?
Ba3 S11 C29 S12 39.3(2) 3_666 . . . ?
Ba3 S11 C29 S12 -41.9(2) . . . . ?
C29 N5 C30 C31 67.7(7) . . . . ?
C33 N5 C30 C31 -114.4(6) . . . . ?
C29 N5 C30 C32 -64.7(7) . . . . ?
C33 N5 C30 C32 113.2(6) . . . . ?
C29 N5 C33 C35 113.5(6) . . . . ?
C30 N5 C33 C35 -64.5(7) . . . . ?
C29 N5 C33 C34 -118.7(6) . . . . ?
C30 N5 C33 C34 63.3(7) . . . . ?
C37 N6 C36 S9 -177.6(3) . . . . ?
C40 N6 C36 S9 6.9(6) . . . . ?
C37 N6 C36 S10 2.6(6) . . . . ?
C40 N6 C36 S10 -173.0(3) . . . . ?
C37 N6 C36 Ba3 94.6(5) . . . . ?
C40 N6 C36 Ba3 -81.0(5) . . . . ?
Ba3 S9 C36 N6 -129.1(4) . . . . ?
Ba1 S9 C36 N6 151.3(3) . . . . ?
Ba3 S9 C36 S10 50.7(2) . . . . ?
Ba1 S9 C36 S10 -28.8(2) . . . . ?
Ba1 S9 C36 Ba3 -79.53(3) . . . . ?
Ba3 S10 C36 N6 130.6(4) . . . . ?
Ba1 S10 C36 N6 -150.4(3) . . . . ?
Ba3 S10 C36 S9 -49.3(2) . . . . ?
Ba1 S10 C36 S9 29.8(2) . . . . ?
Ba1 S10 C36 Ba3 79.02(4) . . . . ?
C36 N6 C37 C39 -116.9(5) . . . . ?
C40 N6 C37 C39 59.1(5) . . . . ?
C36 N6 C37 C38 117.4(5) . . . . ?
C40 N6 C37 C38 -66.6(5) . . . . ?
C36 N6 C40 C42 64.6(6) . . . . ?
C37 N6 C40 C42 -111.3(5) . . . . ?
C36 N6 C40 C41 -66.1(6) . . . . ?
C37 N6 C40 C41 118.1(5) . . . . ?
C46A O1A C43A C44A -6.4(14) . . . . ?
Ba1 O1A C43A C44A 175.2(7) . . . . ?
O1A C43A C44A C45A -13.4(15) . . . . ?
C43A C44A C45A C46A 29.3(13) . . . . ?
C44A C45A C46A O1A -33.1(11) . . . . ?
C43A O1A C46A C45A 25.8(12) . . . . ?
Ba1 O1A C46A C45A -155.6(7) . . . . ?
C46B O1B C43B C44B 25.1(12) . . . . ?
Ba1 O1B C43B C44B -152.8(6) . . . . ?
O1B C43B C44B C45B -10.7(14) . . . . ?
C43B C44B C45B C46B -10.5(13) . . . . ?
C44B C45B C46B O1B 23.2(12) . . . . ?
C43B O1B C46B C45B -30.6(11) . . . . ?
Ba1 O1B C46B C45B 148.0(7) . . . . ?
C50 O2 C47 C48 -12.5(6) . . . . ?
Ba1 O2 C47 C48 -161.2(3) . . . . ?
O2 C47 C48 C49 31.9(6) . . . . ?
C47 C48 C49 C50 -37.5(5) . . . . ?
C47 O2 C50 C49 -11.8(5) . . . . ?
Ba1 O2 C50 C49 136.5(3) . . . . ?
C48 C49 C50 O2 31.2(5) . . . . ?
