#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:46:44 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/93/7039383.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_7039383
loop_
_publ_author_name
'Nguyen, H. H.'
'Jegathesh, J. J.'
'Takiden, A.'
'Hauenstein, D.'
'Pham, C. T.'
'Le, C. D.'
'Abram, U.'
_publ_section_title
;
 2,6-Dipicolinoylbis(N,N-dialkylthioureas) as versatile building blocks
 for oligo- and polynuclear architectures.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10771
_journal_page_last               10779
_journal_paper_doi               10.1039/c6dt01389a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C107.50 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_chemical_formula_sum            'C107.5 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_chemical_formula_weight         3384.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-30 deposited with the CCDC.
2016-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                108.260(10)
_cell_angle_beta                 97.940(10)
_cell_angle_gamma                93.570(10)
_cell_formula_units_Z            2
_cell_length_a                   17.3820(10)
_cell_length_b                   22.190(2)
_cell_length_c                   22.462(2)
_cell_measurement_reflns_used    15266
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.13
_cell_volume                     8097.1(13)
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_av_unetI/netI     0.3029
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41775
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.676
_diffrn_source                   'sealed tube, long fine focus'
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XSHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3430
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
The unit cell contains about 10 methylene chloride molecules 
and 4 methanol molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON
;
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1716
_refine_ls_number_reflns         25687
_refine_ls_number_restraints     2102
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9549
_reflns_number_total             25687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01389a2.cif
_cod_data_source_block           BaMn_polymer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039379--7039383.cif.
;
_cod_original_cell_volume        8097.1(12)
_cod_original_formula_sum        'C107.50 H129 Ba2 Cl7 Mn4 N30 O26 S12'
_cod_database_code               7039383
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ba1 Ba 0.92111(4) 0.23243(4) 0.82886(4) 0.0287(2) Uani 1 1 d . U .
Ba1A Ba 0.91011(5) -0.32860(4) 0.67717(4) 0.0315(2) Uani 1 1 d . U .
Mn1A Mn 0.77316(11) 0.52570(9) 0.65026(10) 0.0345(5) Uani 1 1 d . U .
Mn1 Mn 0.70543(11) 0.18965(9) 0.80795(10) 0.0344(5) Uani 1 1 d . U .
S1 S 1.2338(2) 0.19424(17) 0.84460(18) 0.0435(9) Uani 1 1 d . U .
S1A S 0.6254(2) 0.50655(19) 0.6081(2) 0.0591(11) Uani 1 1 d . U .
Mn2A Mn 1.03702(12) -0.17819(9) 0.69630(10) 0.0376(5) Uani 1 1 d . U .
Mn2 Mn 1.13516(10) 0.27601(9) 0.85395(9) 0.0313(5) Uani 1 1 d . U .
C2 C 1.2220(7) 0.1755(6) 0.9118(7) 0.040(3) Uani 1 1 d . U .
C2A C 0.6310(8) 0.5140(7) 0.5364(8) 0.053(3) Uani 1 1 d . U .
N3 N 1.1532(6) 0.1493(5) 0.9221(6) 0.041(3) Uani 1 1 d . U .
N3A N 0.6582(7) 0.5698(5) 0.5271(6) 0.049(3) Uani 1 1 d . U .
C4 C 1.0824(7) 0.1631(6) 0.9039(6) 0.032(3) Uani 1 1 d . U .
C4A C 0.7179(8) 0.6072(6) 0.5645(7) 0.043(3) Uani 1 1 d . U .
O5 O 1.0674(4) 0.2102(4) 0.8847(4) 0.0321(18) Uani 1 1 d . U .
O5A O 0.7705(5) -0.4036(4) 0.6035(4) 0.043(2) Uani 1 1 d . U .
N6A N 0.5954(8) 0.4673(6) 0.4813(8) 0.072(3) Uani 1 1 d . U .
N6 N 1.2833(6) 0.1794(5) 0.9558(6) 0.0450(18) Uani 1 1 d . U .
C7A C 0.5589(12) 0.4071(8) 0.4792(12) 0.099(5) Uani 1 1 d . U .
H7AA H 0.5667 0.4044 0.5219 0.118 Uiso 1 1 calc R U .
H7AB H 0.5031 0.4052 0.4656 0.118 Uiso 1 1 calc R U .
C7 C 1.3642(8) 0.2031(8) 0.9535(9) 0.064(4) Uani 1 1 d . U .
H7A H 1.3990 0.1707 0.9541 0.076 Uiso 1 1 calc R U .
H7B H 1.3658 0.2140 0.9151 0.076 Uiso 1 1 calc R U .
C8 C 1.3875(11) 0.2588(10) 1.0087(10) 0.084(5) Uani 1 1 d . U .
H8A H 1.4405 0.2752 1.0086 0.100 Uiso 1 1 calc R U .
H8B H 1.3540 0.2913 1.0054 0.100 Uiso 1 1 calc R U .
C8A C 0.5870(16) 0.3534(11) 0.4381(14) 0.127(7) Uani 1 1 d . U .
H8AA H 0.5561 0.3146 0.4359 0.152 Uiso 1 1 calc R U .
H8AB H 0.6409 0.3510 0.4548 0.152 Uiso 1 1 calc R U .
C9 C 1.2761(9) 0.1658(9) 1.0139(8) 0.069(4) Uani 1 1 d . U .
H9A H 1.3075 0.1322 1.0176 0.082 Uiso 1 1 calc R U .
H9B H 1.2220 0.1520 1.0139 0.082 Uiso 1 1 calc R U .
C9A C 0.5973(11) 0.4752(9) 0.4184(10) 0.082(5) Uani 1 1 d . U .
H9AA H 0.5460 0.4821 0.4003 0.099 Uiso 1 1 calc R U .
H9AB H 0.6341 0.5116 0.4226 0.099 Uiso 1 1 calc R U .
O10 O 1.3845(7) 0.2485(7) 1.0674(7) 0.097(4) Uani 1 1 d . U .
O10A O 0.5822(11) 0.3587(7) 0.3747(9) 0.133(5) Uani 1 1 d . U .
C10 C 1.3044(10) 0.2271(9) 1.0693(10) 0.080(5) Uani 1 1 d . U .
H10A H 1.2711 0.2599 1.0665 0.096 Uiso 1 1 calc R U .
H10B H 1.3018 0.2193 1.1091 0.096 Uiso 1 1 calc R U .
C10A C 0.6218(15) 0.4163(10) 0.3772(13) 0.120(6) Uani 1 1 d . U .
H10C H 0.6162 0.4184 0.3344 0.144 Uiso 1 1 calc R U .
H10D H 0.6769 0.4156 0.3913 0.144 Uiso 1 1 calc R U .
S11A S 1.0323(2) -0.11452(16) 0.61708(19) 0.0478(9) Uani 1 1 d . U .
S11 S 0.6455(2) 0.18085(19) 0.9053(2) 0.0526(10) Uani 1 1 d . U .
C12A C 0.9422(8) -0.0882(6) 0.6337(7) 0.042(3) Uani 1 1 d . U .
C12 C 0.6744(8) 0.1060(7) 0.8984(7) 0.044(3) Uani 1 1 d . U .
N13A N 0.8771(7) -0.1297(5) 0.6150(6) 0.045(3) Uani 1 1 d . U .
N13 N 0.7474(6) 0.0906(6) 0.9028(6) 0.045(3) Uani 1 1 d . U .
C14 C 0.8053(7) 0.1205(6) 0.8882(6) 0.032(3) Uani 1 1 d . U .
C14A C 0.8685(7) -0.1850(6) 0.6237(6) 0.033(3) Uani 1 1 d . U .
O15 O 0.8025(5) 0.1604(4) 0.8576(4) 0.0369(19) Uani 1 1 d . U .
O15A O 0.9132(5) -0.2062(4) 0.6603(4) 0.038(2) Uani 1 1 d . U .
N16A N 0.9356(6) -0.0276(5) 0.6613(6) 0.042(2) Uani 1 1 d . U .
N16 N 0.6174(7) 0.0571(6) 0.8917(7) 0.063(4) Uani 1 1 d . U .
C17A C 0.9992(8) 0.0248(6) 0.6751(7) 0.044(3) Uani 1 1 d . U .
H17A H 0.9886 0.0485 0.6458 0.053 Uiso 1 1 calc R U .
H17B H 1.0482 0.0070 0.6690 0.053 Uiso 1 1 calc R U .
C17 C 0.5361(9) 0.0611(10) 0.8871(11) 0.088(6) Uani 1 1 d . U .
H17C H 0.5104 0.0403 0.8435 0.106 Uiso 1 1 calc R U .
H17D H 0.5262 0.1055 0.8999 0.106 Uiso 1 1 calc R U .
C18 C 0.5050(12) 0.0289(11) 0.9296(14) 0.114(6) Uani 1 1 d . U .
H18A H 0.5309 0.0499 0.9731 0.137 Uiso 1 1 calc R U .
H18B H 0.4495 0.0327 0.9282 0.137 Uiso 1 1 calc R U .
C18A C 1.0061(9) 0.0695(7) 0.7431(8) 0.057(3) Uani 1 1 d . U .
H18C H 1.0253 0.0476 0.7723 0.068 Uiso 1 1 calc R U .
H18D H 1.0435 0.1062 0.7496 0.068 Uiso 1 1 calc R U .
C19 C 0.6358(10) -0.0079(8) 0.8764(11) 0.084(5) Uani 1 1 d . U .
H19A H 0.6186 -0.0295 0.8313 0.101 Uiso 1 1 calc R U .
H19B H 0.6921 -0.0076 0.8850 0.101 Uiso 1 1 calc R U .
C19A C 0.8613(8) -0.0047(6) 0.6772(7) 0.045(3) Uani 1 1 d . U .
H19C H 0.8412 0.0180 0.6489 0.054 Uiso 1 1 calc R U .
H19D H 0.8232 -0.0407 0.6717 0.054 Uiso 1 1 calc R U .
O20 O 0.5170(8) -0.0369(7) 0.9107(9) 0.112(5) Uani 1 1 d . U .
O20A O 0.9330(6) 0.0903(4) 0.7559(5) 0.048(2) Uani 1 1 d . U .
C20 C 0.6008(12) -0.0431(11) 0.9110(14) 0.117(7) Uani 1 1 d . U .
H20A H 0.6278 -0.0284 0.9546 0.140 Uiso 1 1 calc R U .
H20B H 0.6075 -0.0879 0.8927 0.140 Uiso 1 1 calc R U .
C20A C 0.8732(9) 0.0376(7) 0.7427(8) 0.055(3) Uani 1 1 d . U .
H20C H 0.8244 0.0543 0.7520 0.066 Uiso 1 1 calc R U .
H20D H 0.8876 0.0131 0.7707 0.066 Uiso 1 1 calc R U .
S21 S 1.20206(19) 0.35758(16) 0.95912(18) 0.0407(9) Uani 1 1 d . U .
S21A S 0.7809(2) 0.40883(15) 0.57774(17) 0.0379(8) Uani 1 1 d . U .
C22A C 0.8735(7) 0.4053(5) 0.6124(6) 0.032(3) Uani 1 1 d . U .
C22 C 1.1719(6) 0.4226(5) 0.9408(6) 0.026(2) Uani 1 1 d . U .
N23 N 1.0999(6) 0.4364(5) 0.9284(6) 0.040(3) Uani 1 1 d . U .
N23A N 0.9387(6) 0.4418(5) 0.6066(5) 0.036(2) Uani 1 1 d . U .
C24 C 1.0404(7) 0.3921(6) 0.9033(7) 0.037(3) Uani 1 1 d . U .
C24A C 0.9411(7) 0.5022(6) 0.6152(6) 0.033(2) Uani 1 1 d . U .
O25A O 0.8938(5) 0.5402(4) 0.6393(4) 0.040(2) Uani 1 1 d . U .
O25 O 1.0398(5) 0.3320(4) 0.8759(4) 0.0348(19) Uani 1 1 d . U .
N26A N 0.8899(6) 0.3655(5) 0.6455(5) 0.038(2) Uani 1 1 d . U .
N26 N 1.2278(6) 0.4717(5) 0.9439(6) 0.0450(18) Uani 1 1 d . U .
C27A C 0.8313(9) 0.3208(7) 0.6535(7) 0.047(3) Uani 1 1 d . U .
H27A H 0.8398 0.2775 0.6305 0.057 Uiso 1 1 calc R U .
H27B H 0.7797 0.3283 0.6366 0.057 Uiso 1 1 calc R U .
C27 C 1.3112(7) 0.4666(6) 0.9534(8) 0.046(3) Uani 1 1 d . U .
H27C H 1.3203 0.4243 0.9546 0.055 Uiso 1 1 calc R U .
H27D H 1.3362 0.4976 0.9936 0.055 Uiso 1 1 calc R U .
C28A C 0.8362(8) 0.3290(7) 0.7235(7) 0.048(3) Uani 1 1 d . U .
H28A H 0.8231 0.3712 0.7458 0.057 Uiso 1 1 calc R U .
H28B H 0.7987 0.2976 0.7288 0.057 Uiso 1 1 calc R U .
C28 C 1.3457(8) 0.4790(7) 0.8995(8) 0.056(4) Uani 1 1 d . U .
H28C H 1.4020 0.4790 0.9072 0.067 Uiso 1 1 calc R U .
H28D H 1.3248 0.4454 0.8599 0.067 Uiso 1 1 calc R U .
C29 C 1.2078(8) 0.5302(6) 0.9339(8) 0.048(3) Uani 1 1 d . U .
H29A H 1.2237 0.5656 0.9731 0.057 Uiso 1 1 calc R U .
H29B H 1.1516 0.5277 0.9219 0.057 Uiso 1 1 calc R U .
C29A C 0.9704(8) 0.3630(7) 0.6769(7) 0.046(3) Uani 1 1 d . U .
H29C H 0.9892 0.3229 0.6557 0.056 Uiso 1 1 calc R U .
H29D H 1.0058 0.3976 0.6747 0.056 Uiso 1 1 calc R U .
O30 O 1.3271(6) 0.5398(5) 0.8947(6) 0.065(3) Uani 1 1 d . U .
O30A O 0.9135(5) 0.3215(4) 0.7503(4) 0.042(2) Uani 1 1 d . U .
C30A C 0.9675(9) 0.3692(7) 0.7442(7) 0.053(3) Uani 1 1 d . U .
H30A H 1.0192 0.3662 0.7649 0.064 Uiso 1 1 calc R U .
H30B H 0.9528 0.4110 0.7656 0.064 Uiso 1 1 calc R U .
C30 C 1.2464(10) 0.5414(9) 0.8840(10) 0.076(5) Uani 1 1 d . U .
H30C H 1.2242 0.5093 0.8438 0.092 Uiso 1 1 calc R U .
H30D H 1.2359 0.5828 0.8808 0.092 Uiso 1 1 calc R U .
S31 S 0.6084(2) 0.26026(17) 0.77313(18) 0.0451(9) Uani 1 1 d . U .
S31A S 1.1860(2) -0.17635(18) 0.7131(2) 0.0523(10) Uani 1 1 d . U .
C32 C 0.6241(7) 0.3120(6) 0.8502(7) 0.034(2) Uani 1 1 d . U .
C32A C 1.1894(8) -0.2211(7) 0.6340(8) 0.050(3) Uani 1 1 d . U .
N33A N 1.1616(7) -0.2838(5) 0.6086(6) 0.044(3) Uani 1 1 d . U .
N33 N 0.6919(6) 0.3530(5) 0.8759(6) 0.041(3) Uani 1 1 d . U .
C34A C 1.0942(8) 0.6921(6) 0.6177(7) 0.040(3) Uani 1 1 d . U .
C34 C 0.7600(7) 0.3356(6) 0.8681(7) 0.040(3) Uani 1 1 d . U .
O35 O 0.7789(4) 0.2787(4) 0.8504(4) 0.037(2) Uani 1 1 d . U .
O35A O 1.0395(5) -0.2793(4) 0.6401(4) 0.039(2) Uani 1 1 d . U .
N36A N 1.2234(9) -0.1950(6) 0.5984(7) 0.070(4) Uani 1 1 d . U .
N36 N 0.5700(6) 0.3163(5) 0.8863(6) 0.042(2) Uani 1 1 d . U .
C37 C 0.4924(7) 0.2817(7) 0.8658(7) 0.045(3) Uani 1 1 d . U .
H37A H 0.4864 0.2507 0.8876 0.054 Uiso 1 1 calc R U .
H37B H 0.4841 0.2592 0.8204 0.054 Uiso 1 1 calc R U .
C37A C 1.2538(13) -0.1271(8) 0.6119(10) 0.090(5) Uani 1 1 d . U .
H37C H 1.2133 -0.1061 0.5945 0.107 Uiso 1 1 calc R U .
H37D H 1.2642 -0.1063 0.6576 0.107 Uiso 1 1 calc R U .
C38A C 1.3202(13) -0.1181(10) 0.5879(10) 0.095(4) Uani 1 1 d . U .
H38A H 1.3329 -0.0728 0.5957 0.114 Uiso 1 1 calc R U .
H38B H 1.3632 -0.1326 0.6103 0.114 Uiso 1 1 calc R U .
C38 C 0.4336(8) 0.3299(7) 0.8815(7) 0.048(3) Uani 1 1 d . U .
H38C H 0.4374 0.3584 0.8566 0.057 Uiso 1 1 calc R U .
H38D H 0.3812 0.3075 0.8695 0.057 Uiso 1 1 calc R U .
C39 C 0.5839(7) 0.3560(6) 0.9531(7) 0.042(3) Uani 1 1 d . U .
H39A H 0.6346 0.3810 0.9633 0.050 Uiso 1 1 calc R U .
H39B H 0.5842 0.3290 0.9797 0.050 Uiso 1 1 calc R U .
C39A C 1.2187(12) -0.2324(9) 0.5265(9) 0.085(5) Uani 1 1 d . U .
H39C H 1.2109 -0.2780 0.5192 0.102 Uiso 1 1 calc R U .
H39D H 1.1750 -0.2211 0.5018 0.102 Uiso 1 1 calc R U .
O40 O 0.4456(5) 0.3663(5) 0.9464(5) 0.052(2) Uani 1 1 d . U .
O40A O 1.3136(7) -0.1498(6) 0.5242(6) 0.087(4) Uani 1 1 d . U .
C40A C 1.2919(12) -0.2161(10) 0.5067(10) 0.095(4) Uani 1 1 d . U .
H40A H 1.3334 -0.2351 0.5256 0.114 Uiso 1 1 calc R U .
H40B H 1.2866 -0.2346 0.4609 0.114 Uiso 1 1 calc R U .
C40 C 0.5222(7) 0.3993(7) 0.9660(8) 0.050(4) Uani 1 1 d . U .
H40C H 0.5296 0.4224 1.0112 0.060 Uiso 1 1 calc R U .
H40D H 0.5274 0.4303 0.9441 0.060 Uiso 1 1 calc R U .
S41 S 1.1882(2) 0.33545(18) 0.78481(18) 0.0469(9) Uani 1 1 d . U .
S41A S 0.7470(2) 0.47561(17) 0.7330(2) 0.0511(10) Uani 1 1 d . U .
C42 C 1.1777(8) 0.2735(6) 0.7136(7) 0.042(3) Uani 1 1 d . U .
C42A C 0.7232(8) 0.5353(6) 0.7914(7) 0.042(3) Uani 1 1 d . U .
N43 N 1.1103(6) 0.2351(5) 0.6824(5) 0.042(2) Uani 1 1 d . U .
N43A N 0.7682(6) 0.5938(5) 0.8215(6) 0.045(3) Uani 1 1 d . U .
C44 C 1.0530(7) 0.2210(5) 0.7089(6) 0.032(2) Uani 1 1 d . U .
C44A C 0.8105(7) 0.6232(6) 0.7935(7) 0.036(3) Uani 1 1 d . U .
O45A O 0.8090(5) -0.3869(4) 0.7337(4) 0.039(2) Uani 1 1 d . U .
O45 O 1.0522(5) 0.2300(4) 0.7677(4) 0.0352(18) Uani 1 1 d . U .
N46A N 0.6637(7) 0.5269(6) 0.8195(7) 0.062(3) Uani 1 1 d . U .
N46 N 1.2374(7) 0.2641(7) 0.6842(6) 0.063(3) Uani 1 1 d . U .
C47A C 0.6143(9) 0.4674(8) 0.8040(9) 0.070(3) Uani 1 1 d . U .
H47A H 0.6113 0.4438 0.7593 0.084 Uiso 1 1 calc R U .
H47B H 0.6377 0.4420 0.8282 0.084 Uiso 1 1 calc R U .
C47 C 1.3137(8) 0.3011(8) 0.7062(9) 0.069(4) Uani 1 1 d . U .
H47C H 1.3177 0.3262 0.7507 0.083 Uiso 1 1 calc R U .
H47D H 1.3191 0.3304 0.6824 0.083 Uiso 1 1 calc R U .
C48A C 0.5373(10) 0.4765(9) 0.8172(10) 0.080(4) Uani 1 1 d . U .
H48A H 0.5112 0.4948 0.7870 0.096 Uiso 1 1 calc R U .
H48B H 0.5093 0.4349 0.8093 0.096 Uiso 1 1 calc R U .
C48 C 1.3772(9) 0.2600(9) 0.6985(9) 0.074(5) Uani 1 1 d . U .
H48C H 1.4267 0.2869 0.7107 0.089 Uiso 1 1 calc R U .
H48D H 1.3761 0.2356 0.7276 0.089 Uiso 1 1 calc R U .
C49A C 0.6528(10) 0.5761(9) 0.8824(9) 0.079(4) Uani 1 1 d . U .
H49A H 0.6830 0.5670 0.9176 0.094 Uiso 1 1 calc R U .
H49B H 0.6717 0.6185 0.8834 0.094 Uiso 1 1 calc R U .
C49 C 1.2330(10) 0.2189(9) 0.6190(9) 0.082(5) Uani 1 1 d . U .
H49C H 1.2360 0.2428 0.5897 0.098 Uiso 1 1 calc R U .
H49D H 1.1831 0.1925 0.6064 0.098 Uiso 1 1 calc R U .
O50 O 1.3740(7) 0.2165(6) 0.6359(6) 0.079(3) Uani 1 1 d . U .
O50A O 0.5301(7) 0.5137(6) 0.8762(7) 0.085(3) Uani 1 1 d . U .
C50A C 0.5737(10) 0.5739(9) 0.8886(10) 0.086(4) Uani 1 1 d . U .
H50A H 0.5476 0.5945 0.8605 0.103 Uiso 1 1 calc R U .
H50B H 0.5705 0.5997 0.9317 0.103 Uiso 1 1 calc R U .
C50 C 1.2974(10) 0.1773(9) 0.6149(10) 0.082(5) Uani 1 1 d . U .
H50C H 1.2921 0.1508 0.6415 0.098 Uiso 1 1 calc R U .
H50D H 1.2941 0.1494 0.5714 0.098 Uiso 1 1 calc R U .
S51 S 0.6529(2) 0.07743(17) 0.73611(19) 0.0478(9) Uani 1 1 d . U .
S51A S 1.0402(2) -0.07412(16) 0.78916(19) 0.0470(9) Uani 1 1 d . U .
C52 C 0.6541(8) 0.0950(7) 0.6662(7) 0.049(3) Uani 1 1 d . U .
C52A C 1.0852(8) -0.1019(7) 0.8463(7) 0.042(3) Uani 1 1 d . U .
N53 N 0.7188(6) 0.1100(5) 0.6432(6) 0.047(3) Uani 1 1 d . U .
N53A N 1.0519(6) -0.1475(5) 0.8642(5) 0.043(3) Uani 1 1 d . U .
C54 C 0.7784(7) 0.1478(6) 0.6819(6) 0.033(2) Uani 1 1 d . U .
C54A C 1.0077(7) -0.2005(6) 0.8234(6) 0.033(2) Uani 1 1 d . U .
O55 O 0.7843(5) 0.1820(4) 0.7393(4) 0.0379(19) Uani 1 1 d . U .
O55A O 1.0041(5) -0.2220(4) 0.7636(4) 0.0390(19) Uani 1 1 d . U .
N56 N 0.5883(9) 0.0769(9) 0.6218(8) 0.098(4) Uani 1 1 d . U .
N56A N 1.1531(8) -0.0750(7) 0.8802(8) 0.083(4) Uani 1 1 d . U .
C57A C 1.1984(9) -0.0185(10) 0.8700(11) 0.096(4) Uani 1 1 d D U .
H57A H 1.1803 -0.0174 0.8275 0.115 Uiso 1 1 calc R U .
H57B H 1.1883 0.0211 0.9002 0.115 Uiso 1 1 calc R U .
C57 C 0.5133(10) 0.0460(11) 0.6290(11) 0.100(4) Uani 1 1 d D U .
H57C H 0.5099 0.0005 0.6067 0.120 Uiso 1 1 calc R U .
H57D H 0.5141 0.0516 0.6737 0.120 Uiso 1 1 calc R U .
C58 C 0.4488(10) 0.0684(11) 0.6072(11) 0.100(4) Uani 1 1 d D U .
H58A H 0.4438 0.1088 0.6386 0.120 Uiso 1 1 calc R U .
H58B H 0.4041 0.0390 0.6054 0.120 Uiso 1 1 calc R U .
C58A C 1.2755(10) -0.0231(11) 0.8773(12) 0.109(4) Uani 1 1 d D U .
H58C H 1.2853 -0.0504 0.8366 0.131 Uiso 1 1 calc R U .
H58D H 1.3007 0.0191 0.8833 0.131 Uiso 1 1 calc R U .
C59 C 0.5841(11) 0.0903(11) 0.5614(11) 0.105(4) Uani 1 1 d D U .
H59A H 0.6266 0.1228 0.5662 0.126 Uiso 1 1 calc R U .
H59B H 0.5931 0.0519 0.5290 0.126 Uiso 1 1 calc R U .
C59A C 1.1962(9) -0.0991(10) 0.9250(11) 0.096(4) Uani 1 1 d D U .
H59C H 1.1870 -0.0750 0.9671 0.115 Uiso 1 1 calc R U .
H59D H 1.1749 -0.1431 0.9163 0.115 Uiso 1 1 calc R U .
O60 O 0.4427(8) 0.0781(7) 0.5481(7) 0.103(4) Uani 1 1 d . U .
O60A O 1.3149(7) -0.0432(8) 0.9210(8) 0.109(4) Uani 1 1 d . U .
C60A C 1.2741(10) -0.0978(12) 0.9266(12) 0.110(4) Uani 1 1 d D U .
H60A H 1.2837 -0.1347 0.8926 0.132 Uiso 1 1 calc R U .
H60B H 1.2970 -0.1030 0.9664 0.132 Uiso 1 1 calc R U .
C60 C 0.5173(11) 0.1099(11) 0.5398(11) 0.106(4) Uani 1 1 d D U .
H60C H 0.5155 0.1034 0.4949 0.127 Uiso 1 1 calc R U .
H60D H 0.5193 0.1554 0.5612 0.127 Uiso 1 1 calc R U .
C61 C 1.0190(7) 0.1218(6) 0.9105(6) 0.034(3) Uani 1 1 d . U .
C61A C 0.7260(7) -0.3254(6) 0.5575(7) 0.039(3) Uani 1 1 d . U .
C62 C 1.0296(8) 0.0686(6) 0.9283(7) 0.040(3) Uani 1 1 d . U .
H62 H 1.0801 0.0585 0.9371 0.048 Uiso 1 1 calc R U .
C62A C 0.6673(8) -0.3103(7) 0.5169(7) 0.050(4) Uani 1 1 d . U .
H62A H 0.6252 -0.3397 0.4927 0.060 Uiso 1 1 calc R U .
C63 C 0.9666(8) 0.0290(7) 0.9337(8) 0.049(4) Uani 1 1 d . U .
H63 H 0.9740 -0.0070 0.9457 0.059 Uiso 1 1 calc R U .
C63A C 0.6764(9) -0.2493(7) 0.5152(8) 0.053(4) Uani 1 1 d . U .
H63A H 0.6381 -0.2357 0.4908 0.064 Uiso 1 1 calc R U .
C64 C 0.8947(7) 0.0460(6) 0.9204(6) 0.038(3) Uani 1 1 d . U .
H64 H 0.8509 0.0207 0.9224 0.045 Uiso 1 1 calc R U .
C64A C 0.7422(8) -0.2067(7) 0.5495(7) 0.048(4) Uani 1 1 d . U .
H64A H 0.7500 -0.1661 0.5461 0.058 Uiso 1 1 calc R U .
C65A C 0.7944(7) -0.2269(6) 0.5880(6) 0.034(3) Uani 1 1 d . U .
C65 C 0.8849(7) 0.1008(6) 0.9037(6) 0.034(3) Uani 1 1 d . U .
N66A N 0.7884(6) -0.2866(5) 0.5924(5) 0.037(3) Uani 1 1 d . U .
N66 N 0.9460(6) 0.1383(5) 0.8976(5) 0.038(2) Uani 1 1 d . U .
C71 C 0.9590(7) 0.4154(6) 0.9025(6) 0.033(3) Uani 1 1 d . U .
C71A C 1.0104(8) 0.5285(6) 0.5952(6) 0.036(3) Uani 1 1 d . U .
C72 C 0.9492(7) 0.4792(6) 0.9167(7) 0.042(3) Uani 1 1 d . U .
H72 H 0.9928 0.5094 0.9273 0.051 Uiso 1 1 calc R U .
C72A C 1.0611(7) 0.4906(6) 0.5631(6) 0.038(3) Uani 1 1 d . U .
H72A H 1.0528 0.4465 0.5534 0.046 Uiso 1 1 calc R U .
C73A C 1.1242(8) 0.5174(6) 0.5450(7) 0.049(3) Uani 1 1 d . U .
H73A H 1.1581 0.4917 0.5229 0.058 Uiso 1 1 calc R U .
C73 C 0.8764(7) 0.4986(6) 0.9155(7) 0.039(3) Uani 1 1 d . U .
H73 H 0.8690 0.5416 0.9254 0.047 Uiso 1 1 calc R U .
C74 C 0.8132(7) 0.4509(6) 0.8988(7) 0.039(3) Uani 1 1 d . U .
H74 H 0.7623 0.4617 0.8963 0.046 Uiso 1 1 calc R U .
C74A C 1.1362(8) 0.5844(6) 0.5608(7) 0.042(3) Uani 1 1 d . U .
H74A H 1.1771 0.6041 0.5484 0.050 Uiso 1 1 calc R U .
C75A C 1.0830(8) 0.6211(6) 0.5966(6) 0.037(3) Uani 1 1 d . U .
C75 C 0.8263(7) 0.3895(6) 0.8864(6) 0.032(3) Uani 1 1 d . U .
N76A N 1.0199(6) 0.5941(5) 0.6104(5) 0.038(2) Uani 1 1 d . U .
N76 N 0.8987(5) 0.3707(5) 0.8869(5) 0.031(2) Uani 1 1 d . U .
C81A C 0.8678(7) 0.6808(6) 0.8395(7) 0.037(3) Uani 1 1 d . U .
C81 C 0.9789(7) 0.1887(5) 0.6643(6) 0.028(2) Uani 1 1 d . U .
C82A C 0.8744(8) 0.6898(6) 0.9033(7) 0.043(3) Uani 1 1 d . U .
H82A H 0.8435 0.6640 0.9184 0.051 Uiso 1 1 calc R U .
C82 C 0.9787(8) 0.1664(6) 0.5987(6) 0.039(3) Uani 1 1 d . U .
H82 H 1.0240 0.1726 0.5826 0.046 Uiso 1 1 calc R U .
C83 C 0.9106(8) 0.1350(6) 0.5575(7) 0.042(3) Uani 1 1 d . U .
H83 H 0.9094 0.1183 0.5138 0.050 Uiso 1 1 calc R U .
C83A C 0.9274(8) 0.7373(7) 0.9438(7) 0.048(3) Uani 1 1 d . U .
H83A H 0.9338 0.7446 0.9874 0.058 Uiso 1 1 calc R U .
C84 C 0.8443(8) 0.1298(6) 0.5849(7) 0.041(3) Uani 1 1 d . U .
H84 H 0.7971 0.1102 0.5590 0.049 Uiso 1 1 calc R U .
C84A C 0.9719(9) 0.7749(7) 0.9193(7) 0.049(4) Uani 1 1 d . U .
H84A H 1.0081 0.8080 0.9464 0.059 Uiso 1 1 calc R U .
C85 C 0.8478(7) 0.1531(5) 0.6496(6) 0.028(2) Uani 1 1 d . U .
C85A C 0.9620(7) -0.2372(6) 0.8545(6) 0.034(3) Uani 1 1 d . U .
N86 N 0.9155(6) 0.1829(4) 0.6889(5) 0.030(2) Uani 1 1 d . U .
N86A N 0.9082(6) -0.2851(5) 0.8129(5) 0.034(2) Uani 1 1 d . U .
O91 O 0.9192(9) 0.2866(6) 0.9719(6) 0.096(3) Uani 1 1 d . U .
H91 H 0.8981 0.2575 0.9890 0.115 Uiso 1 1 calc R U .
O91A O 1.0259(7) -0.3719(6) 0.7537(6) 0.083(3) Uani 1 1 d . U .
H91A H 1.0755 -0.3515 0.7573 0.099 Uiso 1 1 calc R U .
C92A C 1.0269(11) -0.4146(9) 0.7861(9) 0.083(3) Uani 1 1 d . U .
H92A H 1.0382 -0.4550 0.7594 0.124 Uiso 1 1 calc R U .
H92B H 0.9768 -0.4197 0.7985 0.124 Uiso 1 1 calc R U .
H92C H 1.0664 -0.3992 0.8234 0.124 Uiso 1 1 calc R U .
C92 C 0.9434(13) 0.3452(9) 1.0144(9) 0.096(3) Uani 1 1 d . U .
H92D H 0.9930 0.3605 1.0073 0.143 Uiso 1 1 calc R U .
H92E H 0.9486 0.3427 1.0567 0.143 Uiso 1 1 calc R U .
H92F H 0.9057 0.3739 1.0096 0.143 Uiso 1 1 calc R U .
C97 C 1.206(3) 0.450(2) 0.681(2) 0.117(10) Uani 0.5 1 d . U P
H97A H 1.1747 0.4830 0.6759 0.140 Uiso 0.5 1 calc R U P
H97B H 1.1799 0.4238 0.7011 0.140 Uiso 0.5 1 calc R U P
Cl99 Cl 1.3072(11) 0.4832(6) 0.7244(5) 0.157(6) Uani 0.5 1 d G U P
Cl98 Cl 1.2332(7) 0.4004(5) 0.6031(4) 0.101(4) Uani 0.5 1 d G U P
Cl94 Cl 0.5745(6) 0.2014(6) 1.0728(8) 0.137(6) Uani 0.5 1 d . U P
Cl95 Cl 0.5955(4) 0.3396(4) 1.1289(5) 0.066(2) Uani 0.5 1 d . U P
C95 C 0.5655(16) 0.2690(16) 1.137(2) 0.075(7) Uani 0.5 1 d . U P
H95A H 0.5111 0.2688 1.1425 0.090 Uiso 0.5 1 calc R U P
H95B H 0.5955 0.2657 1.1753 0.090 Uiso 0.5 1 calc R U P
Cl92 Cl 0.8248(3) -0.1230(3) 0.8783(3) 0.0933(16) Uani 1 1 d . U .
Cl93 Cl 0.7682(3) -0.0989(3) 0.7627(3) 0.111(2) Uani 1 1 d . U .
C94 C 0.8369(11) -0.1365(10) 0.7990(10) 0.087(5) Uani 1 1 d . U .
H94A H 0.8893 -0.1198 0.7977 0.104 Uiso 1 1 calc R U .
H94B H 0.8301 -0.1821 0.7762 0.104 Uiso 1 1 calc R U .
Cl90 Cl 0.5845(8) -0.3427(7) 0.7634(6) 0.122(4) Uani 0.5 1 d . U P
Cl91 Cl 0.6713(7) -0.2584(5) 0.7267(7) 0.112(4) Uani 0.5 1 d . U P
C93 C 0.610(2) -0.3246(15) 0.7045(15) 0.065(8) Uani 0.5 1 d . U P
H93A H 0.5638 -0.3195 0.6778 0.078 Uiso 0.5 1 calc R U P
H93B H 0.6348 -0.3596 0.6792 0.078 Uiso 0.5 1 calc R U P
Cl96 Cl 0.5539(6) 0.2882(4) 0.5647(4) 0.181(4) Uani 1 1 d . U .
C96 C 0.5639(13) 0.3487(9) 0.6388(12) 0.105(6) Uani 1 1 d . U .
H96A H 0.5753 0.3304 0.6726 0.126 Uiso 1 1 calc R U .
H96B H 0.6071 0.3803 0.6428 0.126 Uiso 1 1 calc R U .
Cl97 Cl 0.4811(4) 0.3840(3) 0.6460(3) 0.123(2) Uani 1 1 d . 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O25 Ba1 O35 109.5(2) . .
O25 Ba1 O15 146.2(3) . .
O35 Ba1 O15 58.6(2) . .
O25 Ba1 O55 144.9(2) . .
O35 Ba1 O55 59.0(2) . .
O15 Ba1 O55 60.5(3) . .
O25 Ba1 O45 60.3(2) . .
O35 Ba1 O45 148.6(2) . .
O15 Ba1 O45 146.3(2) . .
O55 Ba1 O45 110.6(3) . .
O25 Ba1 O5 61.1(2) . .
O35 Ba1 O5 145.9(3) . .
O15 Ba1 O5 109.2(2) . .
O55 Ba1 O5 147.3(2) . .
O45 Ba1 O5 59.1(2) . .
O25 Ba1 N86 106.6(3) . .
O35 Ba1 N86 107.3(3) . .
O15 Ba1 N86 107.2(3) . .
O55 Ba1 N86 55.3(3) . .
O45 Ba1 N86 55.3(3) . .
O5 Ba1 N86 106.7(3) . .
O25 Ba1 N66 109.6(3) . .
O35 Ba1 N66 107.5(3) . .
O15 Ba1 N66 54.7(3) . .
O55 Ba1 N66 105.4(3) . .
O45 Ba1 N66 103.8(3) . .
O5 Ba1 N66 54.7(3) . .
N86 Ba1 N66 116.1(3) . .
O25 Ba1 N76 54.9(2) . .
O35 Ba1 N76 54.8(3) . .
O15 Ba1 N76 107.0(3) . .
O55 Ba1 N76 103.6(2) . .
O45 Ba1 N76 106.6(3) . .
O5 Ba1 N76 109.0(2) . .
N86 Ba1 N76 117.5(3) . .
N66 Ba1 N76 126.4(3) . .
O25 Ba1 O30A 68.4(2) . .
O35 Ba1 O30A 79.8(3) . .
O15 Ba1 O30A 130.9(2) . .
O55 Ba1 O30A 76.8(3) . .
O45 Ba1 O30A 68.8(2) . .
O5 Ba1 O30A 119.8(2) . .
N86 Ba1 O30A 59.0(2) . .
N66 Ba1 O30A 172.5(3) . .
N76 Ba1 O30A 58.9(3) . .
O25 Ba1 O91 74.2(3) . .
O35 Ba1 O91 69.8(3) . .
O15 Ba1 O91 71.9(3) . .
O55 Ba1 O91 122.5(3) . .
O45 Ba1 O91 126.9(3) . .
O5 Ba1 O91 76.2(3) . .
N86 Ba1 O91 177.1(3) . .
N66 Ba1 O91 65.9(3) . .
N76 Ba1 O91 60.6(3) . .
O30A Ba1 O91 119.3(3) . .
O25 Ba1 O20A 128.1(2) . .
O35 Ba1 O20A 122.3(3) . .
O15 Ba1 O20A 73.2(3) . .
O55 Ba1 O20A 71.0(2) . .
O45 Ba1 O20A 73.3(3) . .
O5 Ba1 O20A 76.4(2) . .
N86 Ba1 O20A 57.2(2) . .
N66 Ba1 O20A 59.0(3) . .
N76 Ba1 O20A 173.8(2) . .
O30A Ba1 O20A 116.0(2) . .
O91 Ba1 O20A 124.6(3) . .
O25A Ba1A O35A 112.5(3) 1_545 .
O25A Ba1A O45A 62.7(3) 1_545 .
O35A Ba1A O45A 165.7(2) . .
O25A Ba1A O55A 141.3(2) 1_545 .
O35A Ba1A O55A 61.2(3) . .
O45A Ba1A O55A 113.1(3) . .
O25A Ba1A O5A 57.7(2) 1_545 .
O35A Ba1A O5A 130.6(3) . .
O45A Ba1A O5A 60.0(3) . .
O55A Ba1A O5A 157.5(3) . .
O25A Ba1A O15A 156.0(3) 1_545 .
O35A Ba1A O15A 59.9(2) . .
O45A Ba1A O15A 130.2(2) . .
O55A Ba1A O15A 58.3(2) . .
O5A Ba1A O15A 108.0(2) . .
O25A Ba1A O91A 69.8(3) 1_545 .
O35A Ba1A O91A 83.5(3) . .
O45A Ba1A O91A 82.1(3) . .
O55A Ba1A O91A 71.6(3) . .
O5A Ba1A O91A 124.6(3) . .
O15A Ba1A O91A 127.4(3) . .
O25A Ba1A N76A 56.6(3) 1_545 1_545
O35A Ba1A N76A 55.9(3) . 1_545
O45A Ba1A N76A 117.2(3) . 1_545
O55A Ba1A N76A 104.1(3) . 1_545
O5A Ba1A N76A 97.6(3) . 1_545
O15A Ba1A N76A 112.1(3) . 1_545
O91A Ba1A N76A 63.8(3) . 1_545
O25A Ba1A N86A 106.2(3) 1_545 .
O35A Ba1A N86A 115.2(3) . .
O45A Ba1A N86A 57.1(3) . .
O55A Ba1A N86A 56.0(3) . .
O5A Ba1A N86A 113.8(3) . .
O15A Ba1A N86A 97.2(3) . .
O91A Ba1A N86A 63.8(3) . .
N76A Ba1A N86A 127.6(3) 1_545 .
O25A Ba1A N66A 108.7(3) 1_545 .
O35A Ba1A N66A 96.1(3) . .
O45A Ba1A N66A 98.2(3) . .
O55A Ba1A N66A 109.9(3) . .
O5A Ba1A N66A 54.4(3) . .
O15A Ba1A N66A 53.7(3) . .
O91A Ba1A N66A 178.1(3) . .
N76A Ba1A N66A 114.4(3) 1_545 .
N86A Ba1A N66A 118.0(3) . .
O25A Ba1A Mn1A 35.02(18) 1_545 1_545
O35A Ba1A Mn1A 145.00(18) . 1_545
O45A Ba1A Mn1A 36.23(18) . 1_545
O55A Ba1A Mn1A 148.11(19) . 1_545
O5A Ba1A Mn1A 34.88(17) . 1_545
O15A Ba1A Mn1A 140.84(17) . 1_545
O91A Ba1A Mn1A 90.9(3) . 1_545
N76A Ba1A Mn1A 90.7(2) 1_545 1_545
N86A Ba1A Mn1A 92.5(2) . 1_545
N66A Ba1A Mn1A 88.3(2) . 1_545
O25A Ba1A Mn2A 147.29(19) 1_545 .
O35A Ba1A Mn2A 35.73(18) . .
O45A Ba1A Mn2A 144.86(19) . .
O55A Ba1A Mn2A 34.64(19) . .
O5A Ba1A Mn2A 140.96(17) . .
O15A Ba1A Mn2A 35.08(17) . .
O91A Ba1A Mn2A 93.3(3) . .
N76A Ba1A Mn2A 90.9(2) 1_545 .
N86A Ba1A Mn2A 89.5(2) . .
N66A Ba1A Mn2A 87.4(2) . .
Mn1A Ba1A Mn2A 175.77(5) 1_545 .
O5A Mn1A O25A 77.6(3) 1_565 .
O5A Mn1A O45A 80.2(3) 1_565 1_565
O25A Mn1A O45A 82.2(3) . 1_565
O5A Mn1A S41A 156.8(3) 1_565 .
O25A Mn1A S41A 116.6(3) . .
O45A Mn1A S41A 83.6(2) 1_565 .
O5A Mn1A S1A 83.3(3) 1_565 .
O25A Mn1A S1A 152.6(3) . .
O45A Mn1A S1A 113.8(3) 1_565 .
S41A Mn1A S1A 88.19(15) . .
O5A Mn1A S21A 115.6(3) 1_565 .
O25A Mn1A S21A 83.7(2) . .
O45A Mn1A S21A 155.9(2) 1_565 .
S41A Mn1A S21A 85.34(13) . .
S1A Mn1A S21A 87.09(14) . .
O5A Mn1A Ba1A 49.2(2) 1_565 1_565
O25A Mn1A Ba1A 46.9(2) . 1_565
O45A Mn1A Ba1A 47.9(2) 1_565 1_565
S41A Mn1A Ba1A 126.10(12) . 1_565
S1A Mn1A Ba1A 128.07(10) . 1_565
S21A Mn1A Ba1A 128.12(11) . 1_565
O15 Mn1 O35 79.1(3) . .
O15 Mn1 O55 81.7(3) . .
O35 Mn1 O55 79.1(3) . .
O15 Mn1 S51 94.7(3) . .
O35 Mn1 S51 161.6(3) . .
O55 Mn1 S51 82.9(3) . .
O15 Mn1 S31 161.5(3) . .
O35 Mn1 S31 83.2(2) . .
O55 Mn1 S31 100.5(2) . .
S51 Mn1 S31 103.84(13) . .
O15 Mn1 S11 80.2(3) . .
O35 Mn1 S11 100.6(3) . .
O55 Mn1 S11 161.6(2) . .
S51 Mn1 S11 95.33(15) . .
S31 Mn1 S11 97.74(14) . .
O15 Mn1 Ba1 47.9(2) . .
O35 Mn1 Ba1 47.5(2) . .
O55 Mn1 Ba1 48.3(2) . .
S51 Mn1 Ba1 116.10(11) . .
S31 Mn1 Ba1 120.94(11) . .
S11 Mn1 Ba1 118.50(11) . .
C2 S1 Mn2 97.5(4) . .
C2A S1A Mn1A 96.8(5) . .
O55A Mn2A O15A 79.0(3) . .
O55A Mn2A O35A 81.0(3) . .
O15A Mn2A O35A 79.9(3) . .
O55A Mn2A S31A 102.6(2) . .
O15A Mn2A S31A 162.9(3) . .
O35A Mn2A S31A 83.5(2) . .
O55A Mn2A S51A 83.2(3) . .
O15A Mn2A S51A 103.6(3) . .
O35A Mn2A S51A 162.9(3) . .
S31A Mn2A S51A 93.47(14) . .
O55A Mn2A S11A 161.7(3) . .
O15A Mn2A S11A 86.0(2) . .
O35A Mn2A S11A 106.6(3) . .
S31A Mn2A S11A 94.80(15) . .
S51A Mn2A S11A 90.39(13) . .
O55A Mn2A Ba1A 47.4(2) . .
O15A Mn2A Ba1A 49.1(2) . .
O35A Mn2A Ba1A 47.3(2) . .
S31A Mn2A Ba1A 119.92(10) . .
S51A Mn2A Ba1A 123.00(12) . .
S11A Mn2A Ba1A 126.64(11) . .
O25 Mn2 O5 82.5(3) . .
O25 Mn2 O45 80.8(3) . .
O5 Mn2 O45 80.1(3) . .
O25 Mn2 S21 81.2(2) . .
O5 Mn2 S21 102.4(2) . .
O45 Mn2 S21 161.3(2) . .
O25 Mn2 S1 165.5(3) . .
O5 Mn2 S1 83.6(2) . .
O45 Mn2 S1 100.6(2) . .
S21 Mn2 S1 98.05(13) . .
O25 Mn2 S41 96.3(3) . .
O5 Mn2 S41 162.2(2) . .
O45 Mn2 S41 82.2(3) . .
S21 Mn2 S41 94.89(14) . .
S1 Mn2 S41 98.15(14) . .
O25 Mn2 Ba1 47.7(2) . .
O5 Mn2 Ba1 49.26(19) . .
O45 Mn2 Ba1 49.1(2) . .
S21 Mn2 Ba1 118.97(11) . .
S1 Mn2 Ba1 123.19(11) . .
S41 Mn2 Ba1 117.92(10) . .
N6 C2 N3 114.1(12) . .
N6 C2 S1 120.5(10) . .
N3 C2 S1 125.1(10) . .
N6A C2A N3A 113.6(15) . .
N6A C2A S1A 121.0(12) . .
N3A C2A S1A 124.4(13) . .
C4 N3 C2 125.1(11) . .
C4A N3A C2A 121.5(12) . .
O5 C4 N3 125.7(12) . .
O5 C4 C61 119.6(10) . .
N3 C4 C61 114.6(10) . .
O5A C4A N3A 130.1(12) 1_565 .
O5A C4A C61A 116.3(12) 1_565 1_565
N3A C4A C61A 113.5(11) . 1_565
C4 O5 Mn2 134.7(8) . .
C4 O5 Ba1 127.2(7) . .
Mn2 O5 Ba1 95.4(3) . .
C4A O5A Mn1A 131.6(8) 1_545 1_545
C4A O5A Ba1A 131.4(8) 1_545 .
Mn1A O5A Ba1A 95.9(3) 1_545 .
C2A N6A C7A 123.9(17) . .
C2A N6A C9A 121.0(13) . .
C7A N6A C9A 115.0(16) . .
C2 N6 C9 122.5(12) . .
C2 N6 C7 124.1(13) . .
C9 N6 C7 113.2(11) . .
C8A C7A N6A 114(2) . .
C8A C7A H7AA 108.7 . .
N6A C7A H7AA 108.7 . .
C8A C7A H7AB 108.7 . .
N6A C7A H7AB 108.7 . .
H7AA C7A H7AB 107.6 . .
C8 C7 N6 106.7(14) . .
C8 C7 H7A 110.4 . .
N6 C7 H7A 110.4 . .
C8 C7 H7B 110.4 . .
N6 C7 H7B 110.4 . .
H7A C7 H7B 108.6 . .
O10 C8 C7 114.9(16) . .
O10 C8 H8A 108.5 . .
C7 C8 H8A 108.5 . .
O10 C8 H8B 108.5 . .
C7 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C7A C8A O10A 110(2) . .
C7A C8A H8AA 109.6 . .
O10A C8A H8AA 109.6 . .
C7A C8A H8AB 109.6 . .
O10A C8A H8AB 109.6 . .
H8AA C8A H8AB 108.2 . .
N6 C9 C10 107.5(13) . .
N6 C9 H9A 110.2 . .
C10 C9 H9A 110.2 . .
N6 C9 H9B 110.2 . .
C10 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
C10A C9A N6A 107.3(16) . .
C10A C9A H9AA 110.3 . .
N6A C9A H9AA 110.3 . .
C10A C9A H9AB 110.3 . .
N6A C9A H9AB 110.3 . .
H9AA C9A H9AB 108.5 . .
C8 O10 C10 109.0(13) . .
C10A O10A C8A 111(2) . .
O10 C10 C9 109.6(16) . .
O10 C10 H10A 109.7 . .
C9 C10 H10A 109.7 . .
O10 C10 H10B 109.7 . .
C9 C10 H10B 109.7 . .
H10A C10 H10B 108.2 . .
O10A C10A C9A 117(2) . .
O10A C10A H10C 108.0 . .
C9A C10A H10C 108.0 . .
O10A C10A H10D 108.0 . .
C9A C10A H10D 108.0 . .
H10C C10A H10D 107.3 . .
C12A S11A Mn2A 92.6(5) . .
C12 S11 Mn1 94.0(5) . .
N16A C12A N13A 118.2(12) . .
N16A C12A S11A 121.4(11) . .
N13A C12A S11A 120.2(10) . .
N13 C12 N16 115.1(12) . .
N13 C12 S11 126.8(11) . .
N16 C12 S11 117.9(10) . .
C14A N13A C12A 126.4(11) . .
C14 N13 C12 124.1(11) . .
O15 C14 N13 128.5(11) . .
O15 C14 C65 115.5(12) . .
N13 C14 C65 115.7(11) . .
O15A C14A N13A 127.9(12) . .
O15A C14A C65A 116.8(10) . .
N13A C14A C65A 115.3(11) . .
C14 O15 Mn1 131.0(8) . .
C14 O15 Ba1 131.4(8) . .
Mn1 O15 Ba1 97.5(3) . .
C14A O15A Mn2A 128.2(8) . .
C14A O15A Ba1A 131.4(7) . .
Mn2A O15A Ba1A 95.8(3) . .
C12A N16A C19A 122.4(11) . .
C12A N16A C17A 124.5(12) . .
C19A N16A C17A 113.0(10) . .
C12 N16 C17 126.3(13) . .
C12 N16 C19 120.5(12) . .
C17 N16 C19 112.3(14) . .
N16A C17A C18A 110.6(13) . .
N16A C17A H17A 109.5 . .
C18A C17A H17A 109.5 . .
N16A C17A H17B 109.5 . .
C18A C17A H17B 109.5 . .
H17A C17A H17B 108.1 . .
N16 C17 C18 108.6(15) . .
N16 C17 H17C 110.0 . .
C18 C17 H17C 110.0 . .
N16 C17 H17D 110.0 . .
C18 C17 H17D 110.0 . .
H17C C17 H17D 108.4 . .
O20 C18 C17 111(2) . .
O20 C18 H18A 109.4 . .
C17 C18 H18A 109.4 . .
O20 C18 H18B 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
O20A C18A C17A 111.0(12) . .
O20A C18A H18C 109.4 . .
C17A C18A H18C 109.4 . .
O20A C18A H18D 109.4 . .
C17A C18A H18D 109.4 . .
H18C C18A H18D 108.0 . .
C20 C19 N16 113.8(19) . .
C20 C19 H19A 108.8 . .
N16 C19 H19A 108.8 . .
C20 C19 H19B 108.8 . .
N16 C19 H19B 108.8 . .
H19A C19 H19B 107.7 . .
C20A C19A N16A 109.6(11) . .
C20A C19A H19C 109.7 . .
N16A C19A H19C 109.7 . .
C20A C19A H19D 109.7 . .
N16A C19A H19D 109.7 . .
H19C C19A H19D 108.2 . .
C18 O20 C20 109.8(15) . .
C18A O20A C20A 112.1(10) . .
C18A O20A Ba1 120.4(8) . .
C20A O20A Ba1 126.4(8) . .
C19 C20 O20 113.2(16) . .
C19 C20 H20A 108.9 . .
O20 C20 H20A 108.9 . .
C19 C20 H20B 108.9 . .
O20 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
O20A C20A C19A 113.3(13) . .
O20A C20A H20C 108.9 . .
C19A C20A H20C 108.9 . .
O20A C20A H20D 108.9 . .
C19A C20A H20D 108.9 . .
H20C C20A H20D 107.7 . .
C22 S21 Mn2 95.1(4) . .
C22A S21A Mn1A 94.5(4) . .
N26A C22A N23A 114.6(10) . .
N26A C22A S21A 122.6(10) . .
N23A C22A S21A 122.8(9) . .
N23 C22 N26 112.3(10) . .
N23 C22 S21 128.6(10) . .
N26 C22 S21 118.9(8) . .
C24 N23 C22 122.3(10) . .
C24A N23A C22A 123.3(10) . .
O25 C24 N23 129.5(11) . .
O25 C24 C71 114.3(10) . .
N23 C24 C71 116.1(10) . .
O25A C24A N23A 128.1(13) . .
O25A C24A C71A 118.3(11) . .
N23A C24A C71A 113.6(11) . .
C24A O25A Mn1A 132.6(8) . .
C24A O25A Ba1A 128.7(8) . 1_565
Mn1A O25A Ba1A 98.1(3) . 1_565
C24 O25 Mn2 130.1(8) . .
C24 O25 Ba1 132.8(7) . .
Mn2 O25 Ba1 97.1(3) . .
C22A N26A C27A 123.2(11) . .
C22A N26A C29A 122.9(11) . .
C27A N26A C29A 113.9(10) . .
C22 N26 C29 122.9(10) . .
C22 N26 C27 122.9(10) . .
C29 N26 C27 114.1(11) . .
N26A C27A C28A 109.5(12) . .
N26A C27A H27A 109.8 . .
C28A C27A H27A 109.8 . .
N26A C27A H27B 109.8 . .
C28A C27A H27B 109.8 . .
H27A C27A H27B 108.2 . .
N26 C27 C28 109.2(11) . .
N26 C27 H27C 109.8 . .
C28 C27 H27C 109.8 . .
N26 C27 H27D 109.8 . .
C28 C27 H27D 109.8 . .
H27C C27 H27D 108.3 . .
O30A C28A C27A 110.6(12) . .
O30A C28A H28A 109.5 . .
C27A C28A H28A 109.5 . .
O30A C28A H28B 109.5 . .
C27A C28A H28B 109.5 . .
H28A C28A H28B 108.1 . .
O30 C28 C27 109.8(12) . .
O30 C28 H28C 109.7 . .
C27 C28 H28C 109.7 . .
O30 C28 H28D 109.7 . .
C27 C28 H28D 109.7 . .
H28C C28 H28D 108.2 . .
N26 C29 C30 110.4(13) . .
N26 C29 H29A 109.6 . .
C30 C29 H29A 109.6 . .
N26 C29 H29B 109.6 . .
C30 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
C30A C29A N26A 108.1(12) . .
C30A C29A H29C 110.1 . .
N26A C29A H29C 110.1 . .
C30A C29A H29D 110.1 . .
N26A C29A H29D 110.1 . .
H29C C29A H29D 108.4 . .
C30 O30 C28 111.0(12) . .
C30A O30A C28A 108.9(10) . .
C30A O30A Ba1 134.1(7) . .
C28A O30A Ba1 115.4(8) . .
O30A C30A C29A 112.5(12) . .
O30A C30A H30A 109.1 . .
C29A C30A H30A 109.1 . .
O30A C30A H30B 109.1 . .
C29A C30A H30B 109.1 . .
H30A C30A H30B 107.8 . .
O30 C30 C29 113.4(14) . .
O30 C30 H30C 108.9 . .
C29 C30 H30C 108.9 . .
O30 C30 H30D 108.9 . .
C29 C30 H30D 108.9 . .
H30C C30 H30D 107.7 . .
C32 S31 Mn1 89.2(4) . .
C32A S31A Mn2A 94.8(5) . .
N36 C32 N33 116.7(12) . .
N36 C32 S31 121.2(10) . .
N33 C32 S31 122.0(11) . .
N36A C32A N33A 117.6(14) . .
N36A C32A S31A 119.8(12) . .
N33A C32A S31A 122.5(13) . .
C34A N33A C32A 123.5(12) 1_545 .
C34 N33 C32 122.7(11) . .
O35A C34A N33A 129.0(12) 1_565 1_565
O35A C34A C75A 116.9(12) 1_565 .
N33A C34A C75A 114.1(11) 1_565 .
O35 C34 N33 127.5(12) . .
O35 C34 C75 116.7(10) . .
N33 C34 C75 115.6(11) . .
C34 O35 Mn1 129.5(7) . .
C34 O35 Ba1 131.4(7) . .
Mn1 O35 Ba1 97.8(3) . .
C34A O35A Mn2A 130.5(8) 1_545 .
C34A O35A Ba1A 128.4(8) 1_545 .
Mn2A O35A Ba1A 97.0(3) . .
C32A N36A C37A 129.2(15) . .
C32A N36A C39A 119.6(14) . .
C37A N36A C39A 109.9(15) . .
C32 N36 C37 124.7(12) . .
C32 N36 C39 122.2(11) . .
C37 N36 C39 113.0(11) . .
N36 C37 C38 107.8(11) . .
N36 C37 H37A 110.1 . .
C38 C37 H37A 110.1 . .
N36 C37 H37B 110.1 . .
C38 C37 H37B 110.1 . .
H37A C37 H37B 108.5 . .
C38A C37A N36A 114.9(17) . .
C38A C37A H37C 108.5 . .
N36A C37A H37C 108.5 . .
C38A C37A H37D 108.5 . .
N36A C37A H37D 108.5 . .
H37C C37A H37D 107.5 . .
O40A C38A C37A 113.3(18) . .
O40A C38A H38A 108.9 . .
C37A C38A H38A 108.9 . .
O40A C38A H38B 108.9 . .
C37A C38A H38B 108.9 . .
H38A C38A H38B 107.7 . .
O40 C38 C37 112.5(11) . .
O40 C38 H38C 109.1 . .
C37 C38 H38C 109.1 . .
O40 C38 H38D 109.1 . .
C37 C38 H38D 109.1 . .
H38C C38 H38D 107.8 . .
N36 C39 C40 110.2(11) . .
N36 C39 H39A 109.6 . .
C40 C39 H39A 109.6 . .
N36 C39 H39B 109.6 . .
C40 C39 H39B 109.6 . .
H39A C39 H39B 108.1 . .
C40A C39A N36A 108.6(16) . .
C40A C39A H39C 110.0 . .
N36A C39A H39C 110.0 . .
C40A C39A H39D 110.0 . .
N36A C39A H39D 110.0 . .
H39C C39A H39D 108.4 . .
C38 O40 C40 110.7(11) . .
C38A O40A C40A 114.1(16) . .
O40A C40A C39A 113.5(18) . .
O40A C40A H40A 108.9 . .
C39A C40A H40A 108.9 . .
O40A C40A H40B 108.9 . .
C39A C40A H40B 108.9 . .
H40A C40A H40B 107.7 . .
O40 C40 C39 112.8(11) . .
O40 C40 H40C 109.0 . .
C39 C40 H40C 109.0 . .
O40 C40 H40D 109.0 . .
C39 C40 H40D 109.0 . .
H40C C40 H40D 107.8 . .
C42 S41 Mn2 99.8(5) . .
C42A S41A Mn1A 104.3(5) . .
N46 C42 N43 115.6(13) . .
N46 C42 S41 118.3(11) . .
N43 C42 S41 126.0(11) . .
N46A C42A N43A 113.2(13) . .
N46A C42A S41A 120.9(11) . .
N43A C42A S41A 125.2(11) . .
C44 N43 C42 125.5(13) . .
C44A N43A C42A 124.4(13) . .
O45 C44 N43 128.3(12) . .
O45 C44 C81 116.1(12) . .
N43 C44 C81 115.6(12) . .
O45A C44A N43A 129.2(13) 1_565 .
O45A C44A C81A 116.2(12) 1_565 .
N43A C44A C81A 114.5(12) . .
C44A O45A Mn1A 131.4(8) 1_545 1_545
C44A O45A Ba1A 127.4(8) 1_545 .
Mn1A O45A Ba1A 95.9(3) 1_545 .
C44 O45 Mn2 134.2(8) . .
C44 O45 Ba1 127.8(8) . .
Mn2 O45 Ba1 95.3(3) . .
C42A N46A C47A 124.9(14) . .
C42A N46A C49A 120.9(13) . .
C47A N46A C49A 112.9(14) . .
C42 N46 C47 125.5(14) . .
C42 N46 C49 123.4(13) . .
C47 N46 C49 110.7(14) . .
C48A C47A N46A 112.8(15) . .
C48A C47A H47A 109.0 . .
N46A C47A H47A 109.0 . .
C48A C47A H47B 109.0 . .
N46A C47A H47B 109.0 . .
H47A C47A H47B 107.8 . .
N46 C47 C48 111.7(14) . .
N46 C47 H47C 109.3 . .
C48 C47 H47C 109.3 . .
N46 C47 H47D 109.3 . .
C48 C47 H47D 109.3 . .
H47C C47 H47D 107.9 . .
O50A C48A C47A 117.5(16) . .
O50A C48A H48A 107.9 . .
C47A C48A H48A 107.9 . .
O50A C48A H48B 107.9 . .
C47A C48A H48B 107.9 . .
H48A C48A H48B 107.2 . .
O50 C48 C47 114.9(14) . .
O50 C48 H48C 108.5 . .
C47 C48 H48C 108.5 . .
O50 C48 H48D 108.5 . .
C47 C48 H48D 108.5 . .
H48C C48 H48D 107.5 . .
C50A C49A N46A 110.3(15) . .
C50A C49A H49A 109.6 . .
N46A C49A H49A 109.6 . .
C50A C49A H49B 109.6 . .
N46A C49A H49B 109.6 . .
H49A C49A H49B 108.1 . .
N46 C49 C50 111.6(14) . .
N46 C49 H49C 109.3 . .
C50 C49 H49C 109.3 . .
N46 C49 H49D 109.3 . .
C50 C49 H49D 109.3 . .
H49C C49 H49D 108.0 . .
C48 O50 C50 109.6(14) . .
C48A O50A C50A 107.9(16) . .
C49A C50A O50A 119.0(16) . .
C49A C50A H50A 107.6 . .
O50A C50A H50A 107.6 . .
C49A C50A H50B 107.6 . .
O50A C50A H50B 107.6 . .
H50A C50A H50B 107.0 . .
O50 C50 C49 110.3(15) . .
O50 C50 H50C 109.6 . .
C49 C50 H50C 109.6 . .
O50 C50 H50D 109.6 . .
C49 C50 H50D 109.6 . .
H50C C50 H50D 108.1 . .
C52 S51 Mn1 94.5(5) . .
C52A S51A Mn2A 95.5(5) . .
N56 C52 N53 113.6(14) . .
N56 C52 S51 117.7(12) . .
N53 C52 S51 126.5(10) . .
N56A C52A N53A 114.7(13) . .
N56A C52A S51A 121.4(12) . .
N53A C52A S51A 123.6(10) . .
C54 N53 C52 120.2(13) . .
C52A N53A C54A 123.9(12) . .
O55 C54 N53 130.2(13) . .
O55 C54 C85 116.9(11) . .
N53 C54 C85 112.8(12) . .
O55A C54A N53A 126.9(13) . .
O55A C54A C85A 118.7(12) . .
N53A C54A C85A 114.3(12) . .
C54 O55 Mn1 131.8(8) . .
C54 O55 Ba1 128.1(8) . .
Mn1 O55 Ba1 96.3(3) . .
C54A O55A Mn2A 131.9(8) . .
C54A O55A Ba1A 128.0(8) . .
Mn2A O55A Ba1A 98.0(3) . .
C52 N56 C59 121.3(15) . .
C52 N56 C57 125.6(16) . .
C59 N56 C57 113.0(14) . .
C52A N56A C59A 123.8(14) . .
C52A N56A C57A 122.6(14) . .
C59A N56A C57A 113.2(13) . .
C58A C57A N56A 111.2(17) . .
C58A C57A H57A 109.4 . .
N56A C57A H57A 109.4 . .
C58A C57A H57B 109.4 . .
N56A C57A H57B 109.4 . .
H57A C57A H57B 108.0 . .
C58 C57 N56 114.8(18) . .
C58 C57 H57C 108.6 . .
N56 C57 H57C 108.6 . .
C58 C57 H57D 108.6 . .
N56 C57 H57D 108.6 . .
H57C C57 H57D 107.5 . .
C57 C58 O60 119(2) . .
C57 C58 H58A 107.5 . .
O60 C58 H58A 107.5 . .
C57 C58 H58B 107.5 . .
O60 C58 H58B 107.5 . .
H58A C58 H58B 107.0 . .
O60A C58A C57A 125(2) . .
O60A C58A H58C 106.1 . .
C57A C58A H58C 106.1 . .
O60A C58A H58D 106.1 . .
C57A C58A H58D 106.1 . .
H58C C58A H58D 106.3 . .
C60 C59 N56 117(2) . .
C60 C59 H59A 108.0 . .
N56 C59 H59A 108.0 . .
C60 C59 H59B 108.0 . .
N56 C59 H59B 108.0 . .
H59A C59 H59B 107.2 . .
C60A C59A N56A 117.4(18) . .
C60A C59A H59C 108.0 . .
N56A C59A H59C 108.0 . .
C60A C59A H59D 108.0 . .
N56A C59A H59D 108.0 . .
H59C C59A H59D 107.2 . .
C58 O60 C60 112.1(14) . .
C58A O60A C60A 111.5(15) . .
C59A C60A O60A 118.0(19) . .
C59A C60A H60A 107.8 . .
O60A C60A H60A 107.8 . .
C59A C60A H60B 107.8 . .
O60A C60A H60B 107.8 . .
H60A C60A H60B 107.1 . .
C59 C60 O60 116.6(18) . .
C59 C60 H60C 108.1 . .
O60 C60 H60C 108.1 . .
C59 C60 H60D 108.1 . .
O60 C60 H60D 108.1 . .
H60C C60 H60D 107.3 . .
N66 C61 C62 120.7(12) . .
N66 C61 C4 115.8(10) . .
C62 C61 C4 123.5(11) . .
N66A C61A C62A 125.9(12) . .
N66A C61A C4A 115.7(10) . 1_545
C62A C61A C4A 118.4(12) . 1_545
C61 C62 C63 122.1(12) . .
C61 C62 H62 119.0 . .
C63 C62 H62 119.0 . .
C63A C62A C61A 115.2(14) . .
C63A C62A H62A 122.4 . .
C61A C62A H62A 122.4 . .
C64 C63 C62 116.3(12) . .
C64 C63 H63 121.8 . .
C62 C63 H63 121.8 . .
C62A C63A C64A 121.5(13) . .
C62A C63A H63A 119.3 . .
C64A C63A H63A 119.3 . .
C63 C64 C65 120.9(13) . .
C63 C64 H64 119.5 . .
C65 C64 H64 119.5 . .
C65A C64A C63A 117.4(12) . .
C65A C64A H64A 121.3 . .
C63A C64A H64A 121.3 . .
N66A C65A C64A 124.0(12) . .
N66A C65A C14A 115.4(10) . .
C64A C65A C14A 120.3(11) . .
N66 C65 C64 122.4(11) . .
N66 C65 C14 115.5(10) . .
C64 C65 C14 122.0(12) . .
C61A N66A C65A 115.9(10) . .
C61A N66A Ba1A 122.0(7) . .
C65A N66A Ba1A 122.1(8) . .
C65 N66 C61 117.5(10) . .
C65 N66 Ba1 121.0(7) . .
C61 N66 Ba1 119.8(8) . .
N76 C71 C72 121.8(11) . .
N76 C71 C24 116.4(10) . .
C72 C71 C24 121.8(11) . .
C72A C71A N76A 121.9(13) . .
C72A C71A C24A 122.8(12) . .
N76A C71A C24A 115.3(11) . .
C73 C72 C71 120.6(12) . .
C73 C72 H72 119.7 . .
C71 C72 H72 119.7 . .
C71A C72A C73A 120.6(13) . .
C71A C72A H72A 119.7 . .
C73A C72A H72A 119.7 . .
C72A C73A C74A 118.8(13) . .
C72A C73A H73A 120.6 . .
C74A C73A H73A 120.6 . .
C72 C73 C74 117.0(11) . .
C72 C73 H73 121.5 . .
C74 C73 H73 121.5 . .
C75 C74 C73 119.7(11) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
C73A C74A C75A 117.5(13) . .
C73A C74A H74A 121.2 . .
C75A C74A H74A 121.2 . .
N76A C75A C74A 122.5(12) . .
N76A C75A C34A 116.8(11) . .
C74A C75A C34A 120.6(13) . .
C74 C75 N76 122.8(11) . .
C74 C75 C34 122.2(10) . .
N76 C75 C34 115.0(10) . .
C75A N76A C71A 118.3(11) . .
C75A N76A Ba1A 121.0(8) . 1_565
C71A N76A Ba1A 120.6(9) . 1_565
C71 N76 C75 117.9(10) . .
C71 N76 Ba1 120.2(7) . .
C75 N76 Ba1 120.7(7) . .
N86A C81A C82A 126.1(13) 1_565 .
N86A C81A C44A 116.6(12) 1_565 .
C82A C81A C44A 117.2(13) . .
N86 C81 C82 122.1(11) . .
N86 C81 C44 117.9(12) . .
C82 C81 C44 120.0(12) . .
C83A C82A C81A 118.0(15) . .
C83A C82A H82A 121.0 . .
C81A C82A H82A 121.0 . .
C83 C82 C81 119.9(13) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C82 C83 C84 116.7(13) . .
C82 C83 H83 121.7 . .
C84 C83 H83 121.7 . .
C82A C83A C84A 119.0(14) . .
C82A C83A H83A 120.5 . .
C84A C83A H83A 120.5 . .
C85 C84 C83 120.9(13) . .
C85 C84 H84 119.6 . .
C83 C84 H84 119.6 . .
C85A C84A C83A 119.6(13) 1_565 .
C85A C84A H84A 120.2 1_565 .
C83A C84A H84A 120.2 . .
N86 C85 C84 121.2(13) . .
N86 C85 C54 115.6(11) . .
C84 C85 C54 123.2(12) . .
N86A C85A C84A 121.9(13) . 1_545
N86A C85A C54A 114.3(11) . .
C84A C85A C54A 123.8(12) 1_545 .
C81 N86 C85 119.1(11) . .
C81 N86 Ba1 120.3(8) . .
C85 N86 Ba1 120.5(8) . .
C81A N86A C85A 115.3(11) 1_545 .
C81A N86A Ba1A 121.2(8) 1_545 .
C85A N86A Ba1A 121.8(9) . .
C92 O91 Ba1 131.5(12) . .
C92 O91 H91 114.2 . .
Ba1 O91 H91 114.2 . .
C92A O91A Ba1A 136.5(12) . .
C92A O91A H91A 111.7 . .
Ba1A O91A H91A 111.7 . .
O91A C92A H92A 109.5 . .
O91A C92A H92B 109.5 . .
H92A C92A H92B 109.5 . .
O91A C92A H92C 109.5 . .
H92A C92A H92C 109.5 . .
H92B C92A H92C 109.5 . .
O91 C92 H92D 109.5 . .
O91 C92 H92E 109.5 . .
H92D C92 H92E 109.5 . .
O91 C92 H92F 109.5 . .
H92D C92 H92F 109.5 . .
H92E C92 H92F 109.5 . .
Cl99 C97 Cl98 98(2) . .
Cl99 C97 H97A 112.1 . .
Cl98 C97 H97A 112.1 . .
Cl99 C97 H97B 112.1 . .
Cl98 C97 H97B 112.1 . .
H97A C97 H97B 109.8 . .
Cl95 C95 Cl94 115(2) . .
Cl95 C95 H95A 108.6 . .
Cl94 C95 H95A 108.6 . .
Cl95 C95 H95B 108.6 . .
Cl94 C95 H95B 108.6 . .
H95A C95 H95B 107.6 . .
Cl93 C94 Cl92 109.6(10) . .
Cl93 C94 H94A 109.7 . .
Cl92 C94 H94A 109.7 . .
Cl93 C94 H94B 109.7 . .
Cl92 C94 H94B 109.7 . .
H94A C94 H94B 108.2 . .
Cl90 C93 Cl91 113(2) . .
Cl90 C93 H93A 108.9 . .
Cl91 C93 H93A 108.9 . .
Cl90 C93 H93B 108.9 . .
Cl91 C93 H93B 108.9 . .
H93A C93 H93B 107.8 . .
Cl97 C96 Cl96 110.4(13) . .
Cl97 C96 H96A 109.6 . .
Cl96 C96 H96A 109.6 . .
Cl97 C96 H96B 109.6 . .
Cl96 C96 H96B 109.6 . .
H96A C96 H96B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O25 2.761(8) .
Ba1 O35 2.782(8) .
Ba1 O15 2.796(9) .
Ba1 O55 2.809(8) .
Ba1 O45 2.814(9) .
Ba1 O5 2.820(7) .
Ba1 N86 2.972(11) .
Ba1 N66 2.981(10) .
Ba1 N76 3.008(9) .
Ba1 O30A 3.031(8) .
Ba1 O91 3.062(13) .
Ba1 O20A 3.099(9) .
Ba1A O25A 2.749(8) 1_545
Ba1A O35A 2.780(9) .
Ba1A O45A 2.781(9) .
Ba1A O55A 2.793(9) .
Ba1A O5A 2.839(9) .
Ba1A O15A 2.856(8) .
Ba1A O91A 2.872(10) .
Ba1A N76A 2.901(10) 1_545
Ba1A N86A 2.901(11) .
Ba1A N66A 3.035(9) .
Ba1A Mn1A 3.729(2) 1_545
Ba1A Mn2A 3.757(2) .
Mn1A O5A 2.144(9) 1_565
Mn1A O25A 2.161(9) .
Mn1A O45A 2.215(9) 1_565
Mn1A S41A 2.522(4) .
Mn1A S1A 2.572(4) .
Mn1A S21A 2.618(4) .
Mn1A Ba1A 3.729(2) 1_565
Mn1 O15 2.140(8) .
Mn1 O35 2.147(8) .
Mn1 O55 2.176(9) .
Mn1 S51 2.536(4) .
Mn1 S31 2.578(4) .
Mn1 S11 2.602(5) .
S1 C2 1.720(15) .
S1 Mn2 2.554(3) .
S1A C2A 1.684(18) .
Mn2A O55A 2.156(9) .
Mn2A O15A 2.170(9) .
Mn2A O35A 2.210(9) .
Mn2A S31A 2.561(4) .
Mn2A S51A 2.573(4) .
Mn2A S11A 2.592(4) .
Mn2 O25 2.153(8) .
Mn2 O5 2.154(9) .
Mn2 O45 2.164(8) .
Mn2 S21 2.551(4) .
Mn2 S41 2.555(4) .
C2 N6 1.329(16) .
C2 N3 1.376(17) .
C2A N6A 1.38(2) .
C2A N3A 1.385(17) .
N3 C4 1.328(14) .
N3A C4A 1.299(17) .
C4 O5 1.276(13) .
C4 C61 1.444(18) .
C4A O5A 1.263(14) 1_565
C4A C61A 1.552(18) 1_565
O5A C4A 1.263(14) 1_545
O5A Mn1A 2.144(9) 1_545
N6A C7A 1.43(2) .
N6A C9A 1.48(2) .
N6 C9 1.45(2) .
N6 C7 1.484(18) .
C7A C8A 1.42(3) .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7 C8 1.44(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O10 1.41(2) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8A O10A 1.46(3) .
C8A H8AA 0.9700 .
C8A H8AB 0.9700 .
C9 C10 1.52(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9A C10A 1.47(3) .
C9A H9AA 0.9700 .
C9A H9AB 0.9700 .
O10 C10 1.45(2) .
O10A C10A 1.39(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10A H10C 0.9700 .
C10A H10D 0.9700 .
S11A C12A 1.753(14) .
S11 C12 1.732(14) .
C12A N16A 1.313(16) .
C12A N13A 1.341(17) .
C12 N13 1.333(16) .
C12 N16 1.380(18) .
N13A C14A 1.305(15) .
N13 C14 1.307(16) .
C14 O15 1.279(14) .
C14 C65 1.506(16) .
C14A O15A 1.270(13) .
C14A C65A 1.505(17) .
N16A C19A 1.467(17) .
N16A C17A 1.479(16) .
N16 C17 1.413(18) .
N16 C19 1.44(2) .
C17A C18A 1.52(2) .
C17A H17A 0.9700 .
C17A H17B 0.9700 .
C17 C18 1.50(3) .
C17 H17C 0.9700 .
C17 H17D 0.9700 .
C18 O20 1.42(2) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18A O20A 1.416(17) .
C18A H18C 0.9700 .
C18A H18D 0.9700 .
C19 C20 1.43(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19A C20A 1.45(2) .
C19A H19C 0.9700 .
C19A H19D 0.9700 .
O20 C20 1.47(2) .
O20A C20A 1.443(17) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20A H20C 0.9700 .
C20A H20D 0.9700 .
S21 C22 1.712(11) .
S21A C22A 1.706(12) .
C22A N26A 1.342(14) .
C22A N23A 1.395(16) .
C22 N23 1.320(14) .
C22 N26 1.392(15) .
N23 C24 1.311(16) .
N23A C24A 1.289(15) .
C24 O25 1.280(14) .
C24 C71 1.536(16) .
C24A O25A 1.267(14) .
C24A C71A 1.490(19) .
O25A Ba1A 2.749(8) 1_565
N26A C27A 1.446(17) .
N26A C29A 1.491(15) .
N26 C29 1.440(15) .
N26 C27 1.453(15) .
C27A C28A 1.51(2) .
C27A H27A 0.9700 .
C27A H27B 0.9700 .
C27 C28 1.51(2) .
C27 H27C 0.9700 .
C27 H27D 0.9700 .
C28A O30A 1.436(15) .
C28A H28A 0.9700 .
C28A H28B 0.9700 .
C28 O30 1.438(16) .
C28 H28C 0.9700 .
C28 H28D 0.9700 .
C29 C30 1.46(2) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29A C30A 1.48(2) .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
O30 C30 1.395(18) .
O30A C30A 1.424(17) .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C30 H30C 0.9700 .
C30 H30D 0.9700 .
S31 C32 1.724(14) .
S31A C32A 1.754(17) .
C32 N36 1.314(17) .
C32 N33 1.378(16) .
C32A N36A 1.30(2) .
C32A N33A 1.356(17) .
N33A C34A 1.326(17) 1_545
N33 C34 1.286(15) .
C34A O35A 1.252(15) 1_565
C34A N33A 1.326(17) 1_565
C34A C75A 1.486(18) .
C34 O35 1.277(14) .
C34 C75 1.523(17) .
O35A C34A 1.252(15) 1_545
N36A C37A 1.49(2) .
N36A C39A 1.56(2) .
N36 C37 1.448(16) .
N36 C39 1.458(17) .
C37 C38 1.522(17) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37A C38A 1.37(3) .
C37A H37C 0.9700 .
C37A H37D 0.9700 .
C38A O40A 1.37(2) .
C38A H38A 0.9700 .
C38A H38B 0.9700 .
C38 O40 1.408(17) .
C38 H38C 0.9700 .
C38 H38D 0.9700 .
C39 C40 1.483(17) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39A C40A 1.47(3) .
C39A H39C 0.9700 .
C39A H39D 0.9700 .
O40 C40 1.419(16) .
O40A C40A 1.41(2) .
C40A H40A 0.9700 .
C40A H40B 0.9700 .
C40 H40C 0.9700 .
C40 H40D 0.9700 .
S41 C42 1.730(14) .
S41A C42A 1.667(14) .
C42 N46 1.299(18) .
C42 N43 1.366(17) .
C42A N46A 1.317(18) .
C42A N43A 1.389(17) .
N43 C44 1.298(17) .
N43A C44A 1.300(17) .
C44 O45 1.273(15) .
C44 C81 1.502(17) .
C44A O45A 1.288(16) 1_565
C44A C81A 1.557(18) .
O45A C44A 1.288(16) 1_545
O45A Mn1A 2.215(9) 1_545
N46A C47A 1.45(2) .
N46A C49A 1.53(2) .
N46 C47 1.450(19) .
N46 C49 1.48(2) .
C47A C48A 1.42(2) .
C47A H47A 0.9700 .
C47A H47B 0.9700 .
C47 C48 1.47(2) .
C47 H47C 0.9700 .
C47 H47D 0.9700 .
C48A O50A 1.35(2) .
C48A H48A 0.9700 .
C48A H48B 0.9700 .
C48 O50 1.42(2) .
C48 H48C 0.9700 .
C48 H48D 0.9700 .
C49A C50A 1.40(2) .
C49A H49A 0.9700 .
C49A H49B 0.9700 .
C49 C50 1.49(2) .
C49 H49C 0.9700 .
C49 H49D 0.9700 .
O50 C50 1.48(2) .
O50A C50A 1.42(2) .
C50A H50A 0.9700 .
C50A H50B 0.9700 .
C50 H50C 0.9700 .
C50 H50D 0.9700 .
S51 C52 1.734(16) .
S51A C52A 1.709(14) .
C52 N56 1.357(18) .
C52 N53 1.365(18) .
C52A N56A 1.306(18) .
C52A N53A 1.328(17) .
N53 C54 1.311(16) .
N53A C54A 1.353(16) .
C54 O55 1.262(15) .
C54 C85 1.508(18) .
C54A O55A 1.268(15) .
C54A C85A 1.487(18) .
N56 C59 1.47(2) .
N56 C57 1.49(2) .
N56A C59A 1.43(2) .
N56A C57A 1.53(2) .
C57A C58A 1.342(18) .
C57A H57A 0.9700 .
C57A H57B 0.9700 .
C57 C58 1.348(17) .
C57 H57C 0.9700 .
C57 H57D 0.9700 .
C58 O60 1.40(2) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C58A O60A 1.33(2) .
C58A H58C 0.9700 .
C58A H58D 0.9700 .
C59 C60 1.344(17) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C59A C60A 1.347(18) .
C59A H59C 0.9700 .
C59A H59D 0.9700 .
O60 C60 1.50(2) .
O60A C60A 1.41(2) .
C60A H60A 0.9700 .
C60A H60B 0.9700 .
C60 H60C 0.9700 .
C60 H60D 0.9700 .
C61 N66 1.359(14) .
C61 C62 1.376(16) .
C61A N66A 1.326(16) .
C61A C62A 1.402(17) .
C61A C4A 1.552(18) 1_545
C62 C63 1.403(19) .
C62 H62 0.9300 .
C62A C63A 1.366(19) .
C62A H62A 0.9300 .
C63 C64 1.349(16) .
C63 H63 0.9300 .
C63A C64A 1.400(19) .
C63A H63A 0.9300 .
C64 C65 1.394(16) .
C64 H64 0.9300 .
C64A C65A 1.360(16) .
C64A H64A 0.9300 .
C65A N66A 1.356(15) .
C65 N66 1.357(16) .
C71 N76 1.325(15) .
C71 C72 1.378(16) .
C71A C72A 1.376(18) .
C71A N76A 1.380(16) .
C72 C73 1.361(16) .
C72 H72 0.9300 .
C72A C73A 1.383(19) .
C72A H72A 0.9300 .
C73A C74A 1.412(19) .
C73A H73A 0.9300 .
C73 C74 1.400(17) .
C73 H73 0.9300 .
C74 C75 1.343(16) .
C74 H74 0.9300 .
C74A C75A 1.433(18) .
C74A H74A 0.9300 .
C75A N76A 1.337(17) .
C75 N76 1.350(14) .
N76A Ba1A 2.901(10) 1_565
C81A N86A 1.325(17) 1_565
C81A C82A 1.372(19) .
C81 N86 1.316(16) .
C81 C82 1.399(18) .
C82A C83A 1.354(19) .
C82A H82A 0.9300 .
C82 C83 1.389(17) .
C82 H82 0.9300 .
C83 C84 1.395(19) .
C83 H83 0.9300 .
C83A C84A 1.39(2) .
C83A H83A 0.9300 .
C84 C85 1.371(18) .
C84 H84 0.9300 .
C84A C85A 1.379(19) 1_565
C84A H84A 0.9300 .
C85 N86 1.362(15) .
C85A N86A 1.375(16) .
C85A C84A 1.379(19) 1_545
N86A C81A 1.325(17) 1_545
O91 C92 1.35(2) .
O91 H91 0.9300 .
O91A C92A 1.36(2) .
O91A H91A 0.9300 .
C92A H92A 0.9600 .
C92A H92B 0.9600 .
C92A H92C 0.9600 .
C92 H92D 0.9600 .
C92 H92E 0.9600 .
C92 H92F 0.9600 .
C97 Cl99 1.87(5) .
C97 Cl98 1.89(5) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
Cl94 C95 1.76(4) .
Cl95 C95 1.69(3) .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
Cl92 C94 1.76(2) .
Cl93 C94 1.753(17) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
Cl90 C93 1.61(3) .
Cl91 C93 1.66(3) .
C93 H93A 0.9700 .
C93 H93B 0.9700 .
Cl96 C96 1.76(2) .
C96 Cl97 1.68(2) .
C96 H96A 0.9700 .
C96 H96B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mn2 S1 C2 N6 -126.2(10) . .
Mn2 S1 C2 N3 61.2(11) . .
Mn1A S1A C2A N6A 127.0(11) . .
Mn1A S1A C2A N3A -64.9(12) . .
N6 C2 N3 C4 150.3(12) . .
S1 C2 N3 C4 -36.6(18) . .
N6A C2A N3A C4A -151.4(14) . .
S1A C2A N3A C4A 40(2) . .
C2 N3 C4 O5 -13(2) . .
C2 N3 C4 C61 169.9(12) . .
C2A N3A C4A O5A 17(3) . 1_565
C2A N3A C4A C61A -165.0(14) . 1_565
N3 C4 O5 Mn2 14.3(19) . .
C61 C4 O5 Mn2 -169.2(9) . .
N3 C4 O5 Ba1 170.4(9) . .
C61 C4 O5 Ba1 -13.1(16) . .
N3A C2A N6A C7A -176.2(16) . .
S1A C2A N6A C7A -7(2) . .
N3A C2A N6A C9A 8(2) . .
S1A C2A N6A C9A 177.2(12) . .
N3 C2 N6 C9 -8.3(19) . .
S1 C2 N6 C9 178.3(12) . .
N3 C2 N6 C7 177.1(12) . .
S1 C2 N6 C7 3.7(19) . .
C2A N6A C7A C8A -125(2) . .
C9A N6A C7A C8A 51(3) . .
C2 N6 C7 C8 118.4(16) . .
C9 N6 C7 C8 -56.7(18) . .
N6 C7 C8 O10 58(2) . .
N6A C7A C8A O10A -54(3) . .
C2 N6 C9 C10 -117.3(15) . .
C7 N6 C9 C10 57.8(17) . .
C2A N6A C9A C10A 131.1(17) . .
C7A N6A C9A C10A -45(2) . .
C7 C8 O10 C10 -61(2) . .
C7A C8A O10A C10A 55(3) . .
C8 O10 C10 C9 59(2) . .
N6 C9 C10 O10 -57.8(18) . .
C8A O10A C10A C9A -57(3) . .
N6A C9A C10A O10A 50(3) . .
Mn2A S11A C12A N16A 114.4(11) . .
Mn2A S11A C12A N13A -69.4(11) . .
Mn1 S11 C12 N13 61.5(13) . .
Mn1 S11 C12 N16 -123.0(12) . .
N16A C12A N13A C14A -134.9(15) . .
S11A C12A N13A C14A 49(2) . .
N16 C12 N13 C14 156.0(14) . .
S11 C12 N13 C14 -28(2) . .
C12 N13 C14 O15 -13(2) . .
C12 N13 C14 C65 173.1(12) . .
C12A N13A C14A O15A 14(2) . .
C12A N13A C14A C65A -169.5(13) . .
N13 C14 O15 Mn1 -7(2) . .
C65 C14 O15 Mn1 166.1(8) . .
N13 C14 O15 Ba1 176.2(10) . .
C65 C14 O15 Ba1 -10.3(16) . .
N13A C14A O15A Mn2A -24.2(19) . .
C65A C14A O15A Mn2A 159.1(9) . .
N13A C14A O15A Ba1A -174.2(10) . .
C65A C14A O15A Ba1A 9.1(16) . .
N13A C12A N16A C19A 5(2) . .
S11A C12A N16A C19A -178.3(10) . .
N13A C12A N16A C17A -169.8(12) . .
S11A C12A N16A C17A 6.6(19) . .
N13 C12 N16 C17 178.9(16) . .
S11 C12 N16 C17 3(2) . .
N13 C12 N16 C19 -13(2) . .
S11 C12 N16 C19 170.8(14) . .
C12A N16A C17A C18A -132.7(14) . .
C19A N16A C17A C18A 51.8(14) . .
C12 N16 C17 C18 -135(2) . .
C19 N16 C17 C18 57(2) . .
N16 C17 C18 O20 -61(2) . .
N16A C17A C18A O20A -52.1(15) . .
C12 N16 C19 C20 138.5(18) . .
C17 N16 C19 C20 -52(2) . .
C12A N16A C19A C20A 131.2(14) . .
C17A N16A C19A C20A -53.1(15) . .
C17 C18 O20 C20 57(2) . .
C17A C18A O20A C20A 55.1(16) . .
C17A C18A O20A Ba1 -136.2(9) . .
N16 C19 C20 O20 48(3) . .
C18 O20 C20 C19 -51(3) . .
C18A O20A C20A C19A -58.4(15) . .
Ba1 O20A C20A C19A 133.7(10) . .
N16A C19A C20A O20A 55.5(15) . .
Mn1A S21A C22A N26A 114.6(10) . .
Mn1A S21A C22A N23A -67.9(10) . .
Mn2 S21 C22 N23 61.7(12) . .
Mn2 S21 C22 N26 -124.4(10) . .
N26 C22 N23 C24 157.1(13) . .
S21 C22 N23 C24 -29(2) . .
N26A C22A N23A C24A -134.7(12) . .
S21A C22A N23A C24A 47.6(17) . .
C22 N23 C24 O25 -15(2) . .
C22 N23 C24 C71 169.6(12) . .
C22A N23A C24A O25A 12(2) . .
C22A N23A C24A C71A -169.6(11) . .
N23A C24A O25A Mn1A -23(2) . .
C71A C24A O25A Mn1A 159.3(8) . .
N23A C24A O25A Ba1A 168.4(9) . 1_565
C71A C24A O25A Ba1A -9.7(16) . 1_565
N23 C24 O25 Mn2 -3(2) . .
C71 C24 O25 Mn2 172.5(8) . .
N23 C24 O25 Ba1 174.8(11) . .
C71 C24 O25 Ba1 -9.4(18) . .
N23A C22A N26A C27A -176.0(12) . .
S21A C22A N26A C27A 1.6(18) . .
N23A C22A N26A C29A 3.6(17) . .
S21A C22A N26A C29A -178.8(10) . .
N23 C22 N26 C29 -0.5(18) . .
S21 C22 N26 C29 -175.3(11) . .
N23 C22 N26 C27 -176.5(12) . .
S21 C22 N26 C27 8.7(18) . .
C22A N26A C27A C28A -127.8(13) . .
C29A N26A C27A C28A 52.5(15) . .
C22 N26 C27 C28 123.8(14) . .
C29 N26 C27 C28 -52.5(16) . .
N26A C27A C28A O30A -56.3(14) . .
N26 C27 C28 O30 55.1(15) . .
C22 N26 C29 C30 -125.2(15) . .
C27 N26 C29 C30 51.1(18) . .
C22A N26A C29A C30A 128.1(13) . .
C27A N26A C29A C30A -52.3(15) . .
C27 C28 O30 C30 -59.0(17) . .
C27A C28A O30A C30A 61.1(14) . .
C27A C28A O30A Ba1 -131.3(9) . .
C28A O30A C30A C29A -62.9(15) . .
Ba1 O30A C30A C29A 132.8(9) . .
N26A C29A C30A O30A 56.8(15) . .
C28 O30 C30 C29 59(2) . .
N26 C29 C30 O30 -54(2) . .
Mn1 S31 C32 N36 -108.9(10) . .
Mn1 S31 C32 N33 74.5(9) . .
Mn2A S31A C32A N36A 114.8(12) . .
Mn2A S31A C32A N33A -68.8(12) . .
N36A C32A N33A C34A -139.9(15) . 1_545
S31A C32A N33A C34A 43.6(19) . 1_545
N36 C32 N33 C34 139.4(14) . .
S31 C32 N33 C34 -43.9(17) . .
C32 N33 C34 O35 -18(2) . .
C32 N33 C34 C75 166.6(12) . .
N33 C34 O35 Mn1 15(2) . .
C75 C34 O35 Mn1 -169.9(9) . .
N33 C34 O35 Ba1 178.5(11) . .
C75 C34 O35 Ba1 -5.9(18) . .
N33A C32A N36A C37A 175.1(16) . .
S31A C32A N36A C37A -8(3) . .
N33A C32A N36A C39A 10(2) . .
S31A C32A N36A C39A -173.6(12) . .
N33 C32 N36 C37 174.0(11) . .
S31 C32 N36 C37 -2.9(17) . .
N33 C32 N36 C39 -8.0(17) . .
S31 C32 N36 C39 175.2(9) . .
C32 N36 C37 C38 -127.3(13) . .
C39 N36 C37 C38 54.5(15) . .
C32A N36A C37A C38A 144(2) . .
C39A N36A C37A C38A -49(2) . .
N36A C37A C38A O40A 54(3) . .
N36 C37 C38 O40 -56.7(17) . .
C32 N36 C39 C40 127.7(13) . .
C37 N36 C39 C40 -54.0(15) . .
C32A N36A C39A C40A -145.8(17) . .
C37A N36A C39A C40A 46(2) . .
C37 C38 O40 C40 58.0(16) . .
C37A C38A O40A C40A -56(3) . .
C38A O40A C40A C39A 57(2) . .
N36A C39A C40A O40A -51(2) . .
C38 O40 C40 C39 -56.3(16) . .
N36 C39 C40 O40 53.5(17) . .
Mn2 S41 C42 N46 -129.9(11) . .
Mn2 S41 C42 N43 54.8(12) . .
Mn1A S41A C42A N46A 136.0(11) . .
Mn1A S41A C42A N43A -54.2(12) . .
N46 C42 N43 C44 156.2(13) . .
S41 C42 N43 C44 -28.3(19) . .
N46A C42A N43A C44A -154.2(13) . .
S41A C42A N43A C44A 35.4(18) . .
C42 N43 C44 O45 -13(2) . .
C42 N43 C44 C81 168.6(11) . .
C42A N43A C44A O45A 15(2) . 1_565
C42A N43A C44A C81A -168.6(11) . .
N43 C44 O45 Mn2 4.4(18) . .
C81 C44 O45 Mn2 -176.9(7) . .
N43 C44 O45 Ba1 160.9(9) . .
C81 C44 O45 Ba1 -20.3(13) . .
N43A C42A N46A C47A -170.5(14) . .
S41A C42A N46A C47A 0(2) . .
N43A C42A N46A C49A -5(2) . .
S41A C42A N46A C49A 165.9(12) . .
N43 C42 N46 C47 176.4(14) . .
S41 C42 N46 C47 1(2) . .
N43 C42 N46 C49 5(2) . .
S41 C42 N46 C49 -171.1(13) . .
C42A N46A C47A C48A -152.1(17) . .
C49A N46A C47A C48A 41(2) . .
C42 N46 C47 C48 135.9(17) . .
C49 N46 C47 C48 -51(2) . .
N46A C47A C48A O50A -53(3) . .
N46 C47 C48 O50 54(2) . .
C42A N46A C49A C50A 153.7(17) . .
C47A N46A C49A C50A -39(2) . .
C42 N46 C49 C50 -132.5(17) . .
C47 N46 C49 C50 55(2) . .
C47 C48 O50 C50 -55(2) . .
C47A C48A O50A C50A 56(2) . .
N46A C49A C50A O50A 47(3) . .
C48A O50A C50A C49A -55(2) . .
C48 O50 C50 C49 56(2) . .
N46 C49 C50 O50 -57(2) . .
Mn1 S51 C52 N56 -130.3(14) . .
Mn1 S51 C52 N53 67.9(13) . .
Mn2A S51A C52A N56A 119.5(14) . .
Mn2A S51A C52A N53A -67.4(12) . .
N56 C52 N53 C54 156.6(14) . .
S51 C52 N53 C54 -41.0(19) . .
N56A C52A N53A C54A -145.4(15) . .
S51A C52A N53A C54A 41.0(18) . .
C52 N53 C54 O55 -11(2) . .
C52 N53 C54 C85 173.6(11) . .
C52A N53A C54A O55A 16(2) . .
C52A N53A C54A C85A -166.8(11) . .
N53 C54 O55 Mn1 7.6(19) . .
C85 C54 O55 Mn1 -177.0(7) . .
N53 C54 O55 Ba1 160.0(10) . .
C85 C54 O55 Ba1 -24.6(14) . .
N53A C54A O55A Mn2A -18.3(18) . .
C85A C54A O55A Mn2A 164.4(7) . .
N53A C54A O55A Ba1A -177.7(8) . .
C85A C54A O55A Ba1A 5.0(14) . .
N53 C52 N56 C59 -16(3) . .
S51 C52 N56 C59 179.5(16) . .
N53 C52 N56 C57 167.3(18) . .
S51 C52 N56 C57 3(3) . .
N53A C52A N56A C59A 11(3) . .
S51A C52A N56A C59A -174.9(16) . .
N53A C52A N56A C57A -175.8(17) . .
S51A C52A N56A C57A -2(3) . .
C52A N56A C57A C58A -142(2) . .
C59A N56A C57A C58A 31(3) . .
C52 N56 C57 C58 137(2) . .
C59 N56 C57 C58 -39(3) . .
N56 C57 C58 O60 45(3) . .
N56A C57A C58A O60A -39(3) . .
C52 N56 C59 C60 -139(2) . .
C57 N56 C59 C60 38(3) . .
C52A N56A C59A C60A 139(2) . .
C57A N56A C59A C60A -35(3) . .
C57 C58 O60 C60 -44(3) . .
C57A C58A O60A C60A 43(3) . .
N56A C59A C60A O60A 41(3) . .
C58A O60A C60A C59A -41(3) . .
N56 C59 C60 O60 -39(3) . .
C58 O60 C60 C59 40(3) . .
O5 C4 C61 N66 -2.5(18) . .
N3 C4 C61 N66 174.4(11) . .
O5 C4 C61 C62 177.2(12) . .
N3 C4 C61 C62 -6.0(19) . .
N66 C61 C62 C63 0(2) . .
C4 C61 C62 C63 -179.3(14) . .
N66A C61A C62A C63A -1(2) . .
C4A C61A C62A C63A 177.2(14) 1_545 .
C61 C62 C63 C64 0(2) . .
C61A C62A C63A C64A 3(2) . .
C62 C63 C64 C65 -1(2) . .
C62A C63A C64A C65A -4(2) . .
C63A C64A C65A N66A 4(2) . .
C63A C64A C65A C14A 176.8(14) . .
O15A C14A C65A N66A -8.4(18) . .
N13A C14A C65A N66A 174.4(12) . .
O15A C14A C65A C64A 177.8(12) . .
N13A C14A C65A C64A 1(2) . .
C63 C64 C65 N66 3(2) . .
C63 C64 C65 C14 179.5(13) . .
O15 C14 C65 N66 15.4(16) . .
N13 C14 C65 N66 -170.3(12) . .
O15 C14 C65 C64 -161.8(12) . .
N13 C14 C65 C64 12.5(18) . .
C62A C61A N66A C65A 1(2) . .
C4A C61A N66A C65A -177.9(12) 1_545 .
C62A C61A N66A Ba1A -179.6(11) . .
C4A C61A N66A Ba1A 1.9(17) 1_545 .
C64A C65A N66A C61A -2(2) . .
C14A C65A N66A C61A -175.3(12) . .
C64A C65A N66A Ba1A 178.4(11) . .
C14A C65A N66A Ba1A 4.9(16) . .
C64 C65 N66 C61 -2.2(19) . .
C14 C65 N66 C61 -179.3(11) . .
C64 C65 N66 Ba1 163.1(10) . .
C14 C65 N66 Ba1 -14.1(15) . .
C62 C61 N66 C65 0.8(19) . .
C4 C61 N66 C65 -179.6(12) . .
C62 C61 N66 Ba1 -164.7(10) . .
C4 C61 N66 Ba1 15.0(15) . .
O25 C24 C71 N76 14.2(18) . .
N23 C24 C71 N76 -169.3(13) . .
O25 C24 C71 C72 -165.3(13) . .
N23 C24 C71 C72 11(2) . .
O25A C24A C71A C72A -173.6(12) . .
N23A C24A C71A C72A 8.1(18) . .
O25A C24A C71A N76A 5.5(17) . .
N23A C24A C71A N76A -172.9(11) . .
N76 C71 C72 C73 0(2) . .
C24 C71 C72 C73 179.8(14) . .
N76A C71A C72A C73A 0(2) . .
C24A C71A C72A C73A 179.4(12) . .
C71A C72A C73A C74A 1(2) . .
C71 C72 C73 C74 -1(2) . .
C72 C73 C74 C75 2(2) . .
C72A C73A C74A C75A 2(2) . .
C73A C74A C75A N76A -5.9(19) . .
C73A C74A C75A C34A 177.0(12) . .
O35A C34A C75A N76A -7.9(18) 1_565 .
N33A C34A C75A N76A 173.4(12) 1_565 .
O35A C34A C75A C74A 169.4(12) 1_565 .
N33A C34A C75A C74A -9.3(18) 1_565 .
C73 C74 C75 N76 -2(2) . .
C73 C74 C75 C34 179.9(13) . .
O35 C34 C75 C74 172.4(13) . .
N33 C34 C75 C74 -11(2) . .
O35 C34 C75 N76 -5.4(18) . .
N33 C34 C75 N76 170.7(12) . .
C74A C75A N76A C71A 6.9(19) . .
C34A C75A N76A C71A -175.8(11) . .
C74A C75A N76A Ba1A -176.6(9) . 1_565
C34A C75A N76A Ba1A 0.6(15) . 1_565
C72A C71A N76A C75A -4.2(19) . .
C24A C71A N76A C75A 176.8(11) . .
C72A C71A N76A Ba1A 179.4(9) . 1_565
C24A C71A N76A Ba1A 0.3(14) . 1_565
C72 C71 N76 C75 -1(2) . .
C24 C71 N76 C75 179.4(11) . .
C72 C71 N76 Ba1 166.4(10) . .
C24 C71 N76 Ba1 -13.1(15) . .
C74 C75 N76 C71 2(2) . .
C34 C75 N76 C71 -180.0(12) . .
C74 C75 N76 Ba1 -165.2(11) . .
C34 C75 N76 Ba1 12.6(15) . .
O45A C44A C81A N86A 1.7(16) 1_565 1_565
N43A C44A C81A N86A -175.5(11) . 1_565
O45A C44A C81A C82A -175.5(11) 1_565 .
N43A C44A C81A C82A 7.3(16) . .
O45 C44 C81 N86 12.2(15) . .
N43 C44 C81 N86 -168.9(10) . .
O45 C44 C81 C82 -168.4(10) . .
N43 C44 C81 C82 10.5(15) . .
N86A C81A C82A C83A -1(2) 1_565 .
C44A C81A C82A C83A 176.2(11) . .
N86 C81 C82 C83 -2.4(18) . .
C44 C81 C82 C83 178.3(11) . .
C81 C82 C83 C84 2.5(18) . .
C81A C82A C83A C84A 0(2) . .
C82 C83 C84 C85 -1.8(19) . .
C82A C83A C84A C85A -1(2) . 1_565
C83 C84 C85 N86 1.0(18) . .
C83 C84 C85 C54 -178.9(11) . .
O55 C54 C85 N86 14.3(15) . .
N53 C54 C85 N86 -169.5(10) . .
O55 C54 C85 C84 -165.8(11) . .
N53 C54 C85 C84 10.4(16) . .
O55A C54A C85A N86A -12.0(15) . .
N53A C54A C85A N86A 170.4(10) . .
O55A C54A C85A C84A 167.9(12) . 1_545
N53A C54A C85A C84A -9.7(17) . 1_545
C82 C81 N86 C85 1.5(16) . .
C44 C81 N86 C85 -179.2(9) . .
C82 C81 N86 Ba1 -179.6(8) . .
C44 C81 N86 Ba1 -0.2(12) . .
C84 C85 N86 C81 -0.8(16) . .
C54 C85 N86 C81 179.1(9) . .
C84 C85 N86 Ba1 -179.7(8) . .
C54 C85 N86 Ba1 0.2(12) . .
C84A C85A N86A C81A -1.2(17) 1_545 1_545
C54A C85A N86A C81A 178.7(10) . 1_545
C84A C85A N86A Ba1A -166.4(10) 1_545 .
C54A C85A N86A Ba1A 13.5(12) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.000 0.500 1185 449 ' '
2 0.048 0.288 0.516 74 28 ' '
3 -0.049 0.712 0.484 74 31 ' '
4 0.327 0.759 0.352 9 4 ' '
5 0.672 0.241 0.648 9 4 ' '
