Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_compound_1 
_database_code_CSD                  189676

_journal_coden_Cambridge    186

loop_
_publ_author_name
_publ_author_address

'Guo Dong'
;
Coordination Chemistry Institute and State Key Laboratory of
Coordination Chemistry, Nanjing University,Nanjing,210093,
People's Republic of China
;

'Zhang Bing-guang'
;
Department of Chemistry, Wuhan University, Wuhan, P. R. China.
Coordination Chemistry Institute and State Key Laboratory of
Coordination Chemistry, Nanjing University,Nanjing,210093,
People's Republic of China
;

'Duan Chun-ying'
;
Coordination Chemistry Institute and State Key Laboratory of
Coordination Chemistry, Nanjing University,Nanjing,210093,
People's Republic of China
;

'Pang Ke-liang'
;
Coordination Chemistry Institute and State Key Laboratory of
Coordination Chemistry, Nanjing University,Nanjing,210093,
People's Republic of China
;

'Meng Qing-jin'
;
Coordination Chemistry Institute and State Key Laboratory of
Coordination Chemistry, Nanjing University,Nanjing,210093,
People's Republic of China
;



_publ_contact_author_name             'Dr. Duan Chun-ying'
_publ_contact_author_address          
;
Coordination Chemistry Institute
The State Key Laboratory of Coordinaiton Chemistry
Nanjing University , Nanjing 210093
P. R. China
; 
_publ_contact_author_email           duancy@nju.edu.cn
_publ_contact_author_fax            ' 00 86 25 331 4502'
_publ_contact_author_phone         '  00 86 25 359 7006'

_publ_contact_letter
; 
Followed please find the CIF files of the  crystal structure
about our manuscript.

Dr. Duan Chun-ying

Professor 
Coordination Chemistry Institute
Nanjing University, 
Nanjing 210093
P. R. China
Duancy@nju.edu.cn

;

_publ_requested_journal              'J. Chem. Soc., Dalton Trans.'
_publ_requested_category             ?   

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
; 
Novel three-dimensional framework based on Ba9 cores
involving unprecedented m5:h3:h3-acetate anions
;


#=====================================================================  

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C28 H42 Ba9 Cl4 O44' 
_chemical_formula_weight          2460.48 

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' 
'O'  'O'   0.0106   0.0060 
'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' 
'Ba'  'Ba'  -0.3244   2.2819 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting           'Monoclinic'
_symmetry_space_group_name_H-M   'C2/m  '

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y, -z' 
'x+1/2, y+1/2, z' 
'-x+1/2, y+1/2, -z' 
'-x, -y, -z' 
'x, -y, z' 
'-x+1/2, -y+1/2, -z' 
'x+1/2, -y+1/2, z' 

_cell_length_a                    21.2612(18) 
_cell_length_b                    12.6683(11) 
_cell_length_c                    15.1540(13) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  133.2760(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2971.7(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     3109 
_cell_measurement_theta_min       2.20 
_cell_measurement_theta_max       26.62 

_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.750 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2268 
_exptl_absorpt_coefficient_mu     6.147 
_exptl_absorpt_correction_type   'empirical'
_exptl_absorpt_correction_T_min  0.5319
_exptl_absorpt_correction_T_max  0.6136
_exptl_absorpt_process_details    sadabs 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number             18330 
_diffrn_reflns_av_R_equivalents   0.0398 
_diffrn_reflns_av_sigmaI/netI     0.0223 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        27 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.85 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              3519 
_reflns_number_gt                 3286 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection      'Bruker SMART'
_computing_cell_refinement      'Bruker SMART'
_computing_data_reduction       'Bruker SAINT'
_computing_structure_solution   'Bruker SHELXTL'
_computing_structure_refinement 'Bruker SHELXTL'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL' 


_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+8.9354P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3519 
_refine_ls_number_parameters      219 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0329 
_refine_ls_R_factor_gt            0.0305 
_refine_ls_wR_factor_ref          0.0784 
_refine_ls_wR_factor_gt           0.0771 
_refine_ls_goodness_of_fit_ref    1.105 
_refine_ls_restrained_S_all       1.105 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ba1 Ba 0.645787(10) 0.318889(13) 0.322587(14) 0.01776(4) Uani 1 1 d . . . 
Ba2 Ba 0.297515(9) 0.319395(13) -0.074298(14) 0.01747(4) Uani 1 1 d . . . 
Ba3 Ba 0.5000 0.5000 0.0000 0.01971(8) Uani 1 4 d S . . 
Cl1 Cl 0.69826(6) 0.0000 0.37287(9) 0.0260(2) Uani 1 2 d S . . 
O11 O 0.64796(16) 0.0922(2) 0.3451(3) 0.0499(8) Uani 1 1 d . . . 
O12 O 0.7749(2) 0.0000 0.5020(3) 0.0442(11) Uani 1 2 d S . . 
O13 O 0.7218(2) 0.0000 0.3067(3) 0.0507(11) Uani 1 2 d S . . 
Cl2 Cl 0.31139(6) 0.0000 -0.01932(9) 0.0242(2) Uani 1 2 d S . . 
O21 O 0.28358(17) 0.0919(2) -0.0933(2) 0.0460(7) Uani 1 1 d . . . 
O22 O 0.2714(2) 0.0000 0.0282(3) 0.0425(9) Uani 1 2 d S . . 
O23 O 0.4024(2) 0.0000 0.0782(4) 0.0494(11) Uani 1 2 d S . . 
O1 O 0.75877(13) 0.26928(19) 0.29139(18) 0.0267(5) Uani 1 1 d . . . 
O2 O 0.81549(13) 0.2316(2) 0.47463(18) 0.0284(5) Uani 1 1 d . . . 
O5 O 0.40209(16) 0.5000 0.0582(2) 0.0215(7) Uani 1 2 d S . . 
O6 O 0.54101(16) 0.5000 0.2253(2) 0.0211(7) Uani 1 2 d S . . 
O7 O 0.68750(19) 0.5000 0.2602(3) 0.0324(8) Uani 1 2 d S . . 
O8 O 0.7621(2) 0.5000 0.2082(3) 0.0292(7) Uani 1 2 d S . . 
O9 O 0.56995(12) 0.30100(18) 0.07979(19) 0.0236(5) Uani 1 1 d . . . 
C1 C 0.81385(16) 0.2230(2) 0.3907(2) 0.0206(6) Uani 1 1 d . . . 
C2 C 0.8807(2) 0.1556(4) 0.4086(3) 0.0399(9) Uani 1 1 d . . . 
H2A H 0.9167 0.1997 0.4072 0.060 Uiso 1 1 calc R . . 
H2B H 0.8521 0.1044 0.3446 0.060 Uiso 1 1 calc R . . 
H2C H 0.9155 0.1199 0.4852 0.060 Uiso 1 1 calc R . . 
O3 O 0.46993(12) 0.26725(19) 0.1777(2) 0.0281(5) Uani 1 1 d . . . 
O4 O 0.34869(12) 0.23927(19) 0.13383(18) 0.0253(5) Uani 1 1 d . . . 
C3 C 0.42905(16) 0.2245(2) 0.1996(2) 0.0210(6) Uani 1 1 d . . . 
C4 C 0.4749(2) 0.1530(3) 0.3076(3) 0.0374(9) Uani 1 1 d . . . 
H4A H 0.5044 0.1948 0.3794 0.056 Uiso 1 1 calc R . . 
H4B H 0.5160 0.1104 0.3159 0.056 Uiso 1 1 calc R . . 
H4C H 0.4335 0.1082 0.2965 0.056 Uiso 1 1 calc R . . 
C5 C 0.4624(2) 0.5000 0.1729(3) 0.0176(8) Uani 1 2 d S . . 
C6 C 0.4398(3) 0.5000 0.2470(4) 0.0300(11) Uani 1 2 d S . . 
H6A H 0.4917 0.5000 0.3316 0.045 Uiso 1 2 d SR . . 
H6B H 0.4065 0.5619 0.2283 0.045 Uiso 1 1 d R . . 
C7 C 0.7581(2) 0.5000 0.2869(4) 0.0209(9) Uani 1 2 d S . . 
C8 C 0.8424(3) 0.5000 0.4177(4) 0.0343(13) Uani 1 2 d S . . 
H8A H 0.8898 0.5000 0.4225 0.051 Uiso 1 2 d SR . . 
H8B H 0.8455 0.5619 0.4571 0.051 Uiso 1 1 d R . . 
C9 C 0.5000 0.2524(3) 0.0000 0.0189(8) Uani 1 2 d S . . 
C10 C 0.5000 0.1340(4) 0.0000 0.0399(14) Uani 1 2 d S . . 
H10A H 0.4420 0.1088 -0.0630 0.060 Uiso 0.50 1 calc PR . . 
H10B H 0.5229 0.1088 0.0770 0.060 Uiso 0.50 1 calc PR . . 
H10C H 0.5351 0.1088 -0.0140 0.060 Uiso 0.50 1 calc PR . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Ba1 0.01679(6) 0.01922(9) 0.01539(6) 0.00374(5) 0.01031(5) 0.00301(5) 
Ba2 0.01706(6) 0.01840(9) 0.01611(6) -0.00020(5) 0.01104(5) -0.00233(5) 
Ba3 0.02429(11) 0.01555(16) 0.02370(12) 0.000 0.01816(10) 0.000 
Cl1 0.0297(4) 0.0199(5) 0.0292(4) 0.000 0.0204(3) 0.000 
O11 0.0497(11) 0.0274(14) 0.0721(15) 0.0058(12) 0.0415(11) 0.0107(11) 
O12 0.0523(19) 0.0293(19) 0.0251(15) 0.000 0.0165(14) 0.000 
O13 0.0631(16) 0.062(3) 0.0443(16) 0.000 0.0435(13) 0.000 
Cl2 0.0286(3) 0.0184(5) 0.0291(4) 0.000 0.0211(3) 0.000 
O21 0.0712(13) 0.0228(13) 0.0458(12) 0.0059(10) 0.0409(10) 0.0035(11) 
O22 0.0489(12) 0.041(2) 0.0621(16) 0.000 0.0476(12) 0.000 
O23 0.0295(14) 0.066(3) 0.0475(18) 0.000 0.0244(13) 0.000 
O1 0.0304(8) 0.0286(12) 0.0219(8) 0.0058(8) 0.0182(6) 0.0074(9) 
O2 0.0304(8) 0.0357(13) 0.0180(8) 0.0045(8) 0.0161(6) 0.0027(9) 
O5 0.0159(10) 0.0272(15) 0.0161(11) 0.000 0.0089(8) 0.000 
O6 0.0136(9) 0.0214(14) 0.0224(11) 0.000 0.0101(8) 0.000 
O7 0.0298(11) 0.0257(16) 0.0458(15) 0.000 0.0275(11) 0.000 
O8 0.0457(13) 0.0207(15) 0.0246(12) 0.000 0.0254(10) 0.000 
O9 0.0185(7) 0.0233(11) 0.0213(8) -0.0019(8) 0.0107(7) -0.0019(8) 
C1 0.0184(10) 0.0216(14) 0.0175(10) 0.0005(10) 0.0107(8) -0.0021(10) 
C2 0.0348(12) 0.045(2) 0.0433(15) 0.0066(15) 0.0281(11) 0.0150(15) 
O3 0.0234(7) 0.0287(12) 0.0341(9) 0.0023(8) 0.0205(7) -0.0016(8) 
O4 0.0180(7) 0.0316(12) 0.0227(8) 0.0027(8) 0.0125(6) 0.0001(8) 
C3 0.0199(10) 0.0191(13) 0.0197(11) -0.0006(10) 0.0119(8) 0.0003(10) 
C4 0.0331(14) 0.0391(19) 0.0270(14) 0.0150(14) 0.0155(11) 0.0081(15) 
C5 0.0187(13) 0.0143(18) 0.0187(14) 0.000 0.0125(11) 0.000 
C6 0.0357(16) 0.033(3) 0.0292(17) 0.000 0.0255(13) 0.000 
C7 0.0257(14) 0.0114(17) 0.0236(16) 0.000 0.0161(12) 0.000 
C8 0.0276(18) 0.036(3) 0.026(2) 0.000 0.0127(16) 0.000 
C9 0.0208(13) 0.0193(19) 0.0192(14) 0.000 0.0147(11) 0.000 
C10 0.040(2) 0.014(2) 0.058(3) 0.000 0.0304(19) 0.000 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 O2 2.657(2) 7_656 ? 
Ba1 O6 2.8102(14) . ? 
Ba1 O1 2.819(2) . ? 
Ba1 O3 2.824(2) . ? 
Ba1 O9 2.838(2) . ? 
Ba1 O7 2.845(2) . ? 
Ba1 O2 2.855(2) . ? 
Ba1 O11 2.888(3) . ? 
Ba1 O12 3.005(2) 7_656 ? 
Ba1 C1 3.202(3) . ? 
Ba1 Ba3 4.2420(3) . ? 
Ba1 Ba1 4.3506(4) 7_656 ? 
Ba2 O4 2.680(2) 7 ? 
Ba2 O1 2.694(2) 2_655 ? 
Ba2 O8 2.7263(17) 5_665 ? 
Ba2 O4 2.731(2) . ? 
Ba2 O5 2.8442(14) . ? 
Ba2 O9 2.885(2) 2_655 ? 
Ba2 O21 2.891(3) . ? 
Ba2 O3 3.044(2) . ? 
Ba2 O22 3.045(3) 7 ? 
Ba2 C3 3.253(3) . ? 
Ba2 C7 3.434(3) 5_665 ? 
Ba2 Ba3 4.2884(4) . ? 
Ba3 O9 2.750(2) 2_655 ? 
Ba3 O9 2.750(2) 6_565 ? 
Ba3 O9 2.750(2) 5_665 ? 
Ba3 O9 2.750(2) . ? 
Ba3 O5 2.762(3) . ? 
Ba3 O5 2.762(3) 5_665 ? 
Ba3 O6 2.888(3) . ? 
Ba3 O6 2.888(3) 5_665 ? 
Ba3 C9 3.136(4) 5_665 ? 
Ba3 C9 3.136(4) . ? 
Ba3 O7 3.145(3) 5_665 ? 
Ba3 O7 3.145(3) . ? 
Cl1 O13 1.395(5) . ? 
Cl1 O11 1.439(3) 6 ? 
Cl1 O11 1.439(3) . ? 
Cl1 O12 1.453(3) . ? 
O12 Ba1 3.005(2) 7_656 ? 
O12 Ba1 3.005(2) 4_646 ? 
Cl2 O23 1.417(3) . ? 
Cl2 O21 1.433(3) 6 ? 
Cl2 O21 1.433(3) . ? 
Cl2 O22 1.443(4) . ? 
O22 Ba2 3.045(3) 4_545 ? 
O22 Ba2 3.045(3) 7 ? 
O1 C1 1.251(3) . ? 
O1 Ba2 2.694(2) 2_655 ? 
O2 C1 1.253(4) . ? 
O2 Ba1 2.657(2) 7_656 ? 
O5 C5 1.269(4) . ? 
O5 Ba2 2.8442(14) 6_565 ? 
O6 C5 1.267(5) . ? 
O6 Ba1 2.8102(14) 6_565 ? 
O7 C7 1.258(6) . ? 
O7 Ba1 2.845(2) 6_565 ? 
O8 C7 1.253(6) . ? 
O8 Ba2 2.7263(17) 2_655 ? 
O8 Ba2 2.7263(17) 5_665 ? 
O9 C9 1.260(3) . ? 
O9 Ba2 2.885(2) 2_655 ? 
C1 C2 1.515(5) . ? 
O3 C3 1.247(4) . ? 
O4 C3 1.270(3) . ? 
O4 Ba2 2.680(2) 7 ? 
C3 C4 1.504(4) . ? 
C5 C6 1.493(7) . ? 
C7 C8 1.507(6) . ? 
C7 Ba2 3.434(3) 2_655 ? 
C7 Ba2 3.434(3) 5_665 ? 
C9 O9 1.260(3) 2_655 ? 
C9 C10 1.500(6) . ? 

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 
O2 Ba1 O6 107.99(9) 7_656 . ? 
O2 Ba1 O1 121.08(6) 7_656 . ? 
O6 Ba1 O1 123.67(8) . . ? 
O2 Ba1 O3 92.23(7) 7_656 . ? 
O6 Ba1 O3 68.30(7) . . ? 
O1 Ba1 O3 130.12(7) . . ? 
O2 Ba1 O9 158.47(7) 7_656 . ? 
O6 Ba1 O9 81.01(8) . . ? 
O1 Ba1 O9 63.70(6) . . ? 
O3 Ba1 O9 72.59(7) . . ? 
O2 Ba1 O7 131.18(9) 7_656 . ? 
O6 Ba1 O7 58.86(8) . . ? 
O1 Ba1 O7 68.19(8) . . ? 
O3 Ba1 O7 118.47(7) . . ? 
O9 Ba1 O7 70.31(8) . . ? 
O2 Ba1 O2 75.83(9) 7_656 . ? 
O6 Ba1 O2 148.03(7) . . ? 
O1 Ba1 O2 45.43(7) . . ? 
O3 Ba1 O2 143.61(7) . . ? 
O9 Ba1 O2 107.21(7) . . ? 
O7 Ba1 O2 94.08(8) . . ? 
O2 Ba1 O11 69.92(9) 7_656 . ? 
O6 Ba1 O11 144.72(7) . . ? 
O1 Ba1 O11 81.48(8) . . ? 
O3 Ba1 O11 76.52(7) . . ? 
O9 Ba1 O11 91.31(8) . . ? 
O7 Ba1 O11 149.06(10) . . ? 
O2 Ba1 O11 67.08(7) . . ? 
O2 Ba1 O12 67.63(9) 7_656 7_656 ? 
O6 Ba1 O12 66.60(7) . 7_656 ? 
O1 Ba1 O12 107.03(11) . 7_656 ? 
O3 Ba1 O12 120.37(10) . 7_656 ? 
O9 Ba1 O12 133.12(8) . 7_656 ? 
O7 Ba1 O12 64.19(10) . 7_656 ? 
O2 Ba1 O12 87.11(9) . 7_656 ? 
O11 Ba1 O12 134.47(9) . 7_656 ? 
O2 Ba1 C1 98.23(7) 7_656 . ? 
O6 Ba1 C1 141.91(8) . . ? 
O1 Ba1 C1 22.86(7) . . ? 
O3 Ba1 C1 138.85(7) . . ? 
O9 Ba1 C1 84.51(7) . . ? 
O7 Ba1 C1 83.11(8) . . ? 
O2 Ba1 C1 22.97(7) . . ? 
O11 Ba1 C1 70.17(8) . . ? 
O12 Ba1 C1 100.32(10) 7_656 . ? 
O2 Ba1 Ba3 149.91(5) 7_656 . ? 
O6 Ba1 Ba3 42.59(7) . . ? 
O1 Ba1 Ba3 87.75(4) . . ? 
O3 Ba1 Ba3 72.38(5) . . ? 
O9 Ba1 Ba3 39.85(5) . . ? 
O7 Ba1 Ba3 47.84(6) . . ? 
O2 Ba1 Ba3 131.32(5) . . ? 
O11 Ba1 Ba3 127.87(6) . . ? 
O12 Ba1 Ba3 97.48(5) 7_656 . ? 
C1 Ba1 Ba3 110.43(6) . . ? 
O2 Ba1 Ba1 39.52(5) 7_656 7_656 ? 
O6 Ba1 Ba1 138.19(6) . 7_656 ? 
O1 Ba1 Ba1 81.65(4) . 7_656 ? 
O3 Ba1 Ba1 123.50(5) . 7_656 ? 
O9 Ba1 Ba1 139.67(5) . 7_656 ? 
O7 Ba1 Ba1 116.67(6) . 7_656 ? 
O2 Ba1 Ba1 36.31(5) . 7_656 ? 
O11 Ba1 Ba1 62.28(6) . 7_656 ? 
O12 Ba1 Ba1 74.60(5) 7_656 7_656 ? 
C1 Ba1 Ba1 58.88(5) . 7_656 ? 
Ba3 Ba1 Ba1 164.113(7) . 7_656 ? 
O4 Ba2 O1 94.69(7) 7 2_655 ? 
O4 Ba2 O8 98.18(9) 7 5_665 ? 
O1 Ba2 O8 72.43(8) 2_655 5_665 ? 
O4 Ba2 O4 74.79(6) 7 . ? 
O1 Ba2 O4 144.53(7) 2_655 . ? 
O8 Ba2 O4 141.77(8) 5_665 . ? 
O4 Ba2 O5 128.73(8) 7 . ? 
O1 Ba2 O5 121.97(8) 2_655 . ? 
O8 Ba2 O5 65.79(7) 5_665 . ? 
O4 Ba2 O5 89.07(7) . . ? 
O4 Ba2 O9 153.93(7) 7 2_655 ? 
O1 Ba2 O9 64.59(6) 2_655 2_655 ? 
O8 Ba2 O9 90.63(9) 5_665 2_655 ? 
O4 Ba2 O9 112.31(6) . 2_655 ? 
O5 Ba2 O9 77.24(8) . 2_655 ? 
O4 Ba2 O21 70.98(8) 7 . ? 
O1 Ba2 O21 73.38(8) 2_655 . ? 
O8 Ba2 O21 143.01(7) 5_665 . ? 
O4 Ba2 O21 71.16(8) . . ? 
O5 Ba2 O21 148.14(6) . . ? 
O9 Ba2 O21 87.25(8) 2_655 . ? 
O4 Ba2 O3 118.91(6) 7 . ? 
O1 Ba2 O3 128.73(7) 2_655 . ? 
O8 Ba2 O3 131.41(7) 5_665 . ? 
O4 Ba2 O3 44.49(6) . . ? 
O5 Ba2 O3 66.58(6) . . ? 
O9 Ba2 O3 70.04(6) 2_655 . ? 
O21 Ba2 O3 82.05(7) . . ? 
O4 Ba2 O22 69.89(7) 7 7 ? 
O1 Ba2 O22 125.19(8) 2_655 7 ? 
O8 Ba2 O22 59.27(10) 5_665 7 ? 
O4 Ba2 O22 83.56(9) . 7 ? 
O5 Ba2 O22 59.98(8) . 7 ? 
O9 Ba2 O22 134.45(7) 2_655 7 ? 
O21 Ba2 O22 137.67(9) . 7 ? 
O3 Ba2 O22 103.31(8) . 7 ? 
O4 Ba2 C3 96.39(7) 7 . ? 
O1 Ba2 C3 138.12(8) 2_655 . ? 
O8 Ba2 C3 144.52(7) 5_665 . ? 
O4 Ba2 C3 22.40(7) . . ? 
O5 Ba2 C3 79.88(7) . . ? 
O9 Ba2 C3 90.26(7) 2_655 . ? 
O21 Ba2 C3 72.45(8) . . ? 
O3 Ba2 C3 22.52(7) . . ? 
O22 Ba2 C3 96.49(9) 7 . ? 
O4 Ba2 C7 107.16(8) 7 5_665 ? 
O1 Ba2 C7 55.41(7) 2_655 5_665 ? 
O8 Ba2 C7 19.44(10) 5_665 5_665 ? 
O4 Ba2 C7 160.01(7) . 5_665 ? 
O5 Ba2 C7 74.11(7) . 5_665 ? 
O9 Ba2 C7 75.02(9) 2_655 5_665 ? 
O21 Ba2 C7 128.66(8) . 5_665 ? 
O3 Ba2 C7 131.74(8) . 5_665 ? 
O22 Ba2 C7 78.72(9) 7 5_665 ? 
C3 Ba2 C7 152.31(8) . 5_665 ? 
O4 Ba2 Ba3 163.78(5) 7 . ? 
O1 Ba2 Ba3 88.39(5) 2_655 . ? 
O8 Ba2 Ba3 67.56(7) 5_665 . ? 
O4 Ba2 Ba3 111.20(4) . . ? 
O5 Ba2 Ba3 39.40(7) . . ? 
O9 Ba2 Ba3 39.29(4) 2_655 . ? 
O21 Ba2 Ba3 125.02(6) . . ? 
O3 Ba2 Ba3 69.97(5) . . ? 
O22 Ba2 Ba3 95.34(5) 7 . ? 
C3 Ba2 Ba3 91.83(5) . . ? 
C7 Ba2 Ba3 61.89(6) 5_665 . ? 
O9 Ba3 O9 180.0 2_655 6_565 ? 
O9 Ba3 O9 132.88(8) 2_655 5_665 ? 
O9 Ba3 O9 47.12(8) 6_565 5_665 ? 
O9 Ba3 O9 47.12(8) 2_655 . ? 
O9 Ba3 O9 132.88(8) 6_565 . ? 
O9 Ba3 O9 180.0 5_665 . ? 
O9 Ba3 O5 80.89(6) 2_655 . ? 
O9 Ba3 O5 99.11(6) 6_565 . ? 
O9 Ba3 O5 80.89(6) 5_665 . ? 
O9 Ba3 O5 99.11(6) . . ? 
O9 Ba3 O5 99.11(6) 2_655 5_665 ? 
O9 Ba3 O5 80.89(6) 6_565 5_665 ? 
O9 Ba3 O5 99.11(6) 5_665 5_665 ? 
O9 Ba3 O5 80.89(6) . 5_665 ? 
O5 Ba3 O5 180.00(8) . 5_665 ? 
O9 Ba3 O6 98.85(6) 2_655 . ? 
O9 Ba3 O6 81.15(6) 6_565 . ? 
O9 Ba3 O6 98.85(6) 5_665 . ? 
O9 Ba3 O6 81.15(6) . . ? 
O5 Ba3 O6 45.98(7) . . ? 
O5 Ba3 O6 134.02(7) 5_665 . ? 
O9 Ba3 O6 81.15(6) 2_655 5_665 ? 
O9 Ba3 O6 98.85(6) 6_565 5_665 ? 
O9 Ba3 O6 81.15(6) 5_665 5_665 ? 
O9 Ba3 O6 98.85(6) . 5_665 ? 
O5 Ba3 O6 134.02(7) . 5_665 ? 
O5 Ba3 O6 45.98(7) 5_665 5_665 ? 
O6 Ba3 O6 180.0 . 5_665 ? 
O9 Ba3 C9 156.44(4) 2_655 5_665 ? 
O9 Ba3 C9 23.56(4) 6_565 5_665 ? 
O9 Ba3 C9 23.56(4) 5_665 5_665 ? 
O9 Ba3 C9 156.44(4) . 5_665 ? 
O5 Ba3 C9 90.0 . 5_665 ? 
O5 Ba3 C9 90.0 5_665 5_665 ? 
O6 Ba3 C9 90.0 . 5_665 ? 
O6 Ba3 C9 90.0 5_665 5_665 ? 
O9 Ba3 C9 23.56(4) 2_655 . ? 
O9 Ba3 C9 156.44(4) 6_565 . ? 
O9 Ba3 C9 156.44(4) 5_665 . ? 
O9 Ba3 C9 23.56(4) . . ? 
O5 Ba3 C9 90.0 . . ? 
O5 Ba3 C9 90.0 5_665 . ? 
O6 Ba3 C9 90.0 . . ? 
O6 Ba3 C9 90.0 5_665 . ? 
C9 Ba3 C9 180.0 5_665 . ? 
O9 Ba3 O7 67.05(4) 2_655 5_665 ? 
O9 Ba3 O7 112.95(4) 6_565 5_665 ? 
O9 Ba3 O7 67.05(4) 5_665 5_665 ? 
O9 Ba3 O7 112.95(4) . 5_665 ? 
O5 Ba3 O7 79.36(9) . 5_665 ? 
O5 Ba3 O7 100.64(9) 5_665 5_665 ? 
O6 Ba3 O7 125.34(9) . 5_665 ? 
O6 Ba3 O7 54.66(9) 5_665 5_665 ? 
C9 Ba3 O7 90.0 5_665 5_665 ? 
C9 Ba3 O7 90.0 . 5_665 ? 
O9 Ba3 O7 112.95(4) 2_655 . ? 
O9 Ba3 O7 67.05(4) 6_565 . ? 
O9 Ba3 O7 112.95(4) 5_665 . ? 
O9 Ba3 O7 67.05(4) . . ? 
O5 Ba3 O7 100.64(9) . . ? 
O5 Ba3 O7 79.36(9) 5_665 . ? 
O6 Ba3 O7 54.66(9) . . ? 
O6 Ba3 O7 125.34(9) 5_665 . ? 
C9 Ba3 O7 90.0 5_665 . ? 
C9 Ba3 O7 90.0 . . ? 
O7 Ba3 O7 180.0 5_665 . ? 
O13 Cl1 O11 110.58(18) . 6 ? 
O13 Cl1 O11 110.58(18) . . ? 
O11 Cl1 O11 108.6(2) 6 . ? 
O13 Cl1 O12 110.1(3) . . ? 
O11 Cl1 O12 108.44(17) 6 . ? 
O11 Cl1 O12 108.44(17) . . ? 
Cl1 O11 Ba1 142.23(18) . . ? 
Cl1 O12 Ba1 128.49(7) . 7_656 ? 
Cl1 O12 Ba1 128.48(7) . 4_646 ? 
Ba1 O12 Ba1 99.55(10) 7_656 4_646 ? 
O23 Cl2 O21 110.61(16) . 6 ? 
O23 Cl2 O21 110.61(16) . . ? 
O21 Cl2 O21 108.7(2) 6 . ? 
O23 Cl2 O22 109.3(3) . . ? 
O21 Cl2 O22 108.80(16) 6 . ? 
O21 Cl2 O22 108.80(16) . . ? 
Cl2 O21 Ba2 140.61(16) . . ? 
Cl2 O22 Ba2 130.95(6) . 4_545 ? 
Cl2 O22 Ba2 130.95(6) . 7 ? 
Ba2 O22 Ba2 97.42(11) 4_545 7 ? 
C1 O1 Ba2 147.7(2) . 2_655 ? 
C1 O1 Ba1 96.0(2) . . ? 
Ba2 O1 Ba1 115.85(7) 2_655 . ? 
C1 O2 Ba1 157.5(2) . 7_656 ? 
C1 O2 Ba1 94.26(16) . . ? 
Ba1 O2 Ba1 104.17(9) 7_656 . ? 
C5 O5 Ba3 99.4(2) . . ? 
C5 O5 Ba2 122.28(10) . . ? 
Ba3 O5 Ba2 99.79(8) . . ? 
C5 O5 Ba2 122.28(10) . 6_565 ? 
Ba3 O5 Ba2 99.79(8) . 6_565 ? 
Ba2 O5 Ba2 107.11(8) . 6_565 ? 
C5 O6 Ba1 124.04(7) . 6_565 ? 
C5 O6 Ba1 124.04(7) . . ? 
Ba1 O6 Ba1 109.46(8) 6_565 . ? 
C5 O6 Ba3 93.4(2) . . ? 
Ba1 O6 Ba3 96.22(8) 6_565 . ? 
Ba1 O6 Ba3 96.22(8) . . ? 
C7 O7 Ba1 117.89(12) . 6_565 ? 
C7 O7 Ba1 117.89(12) . . ? 
Ba1 O7 Ba1 107.51(13) 6_565 . ? 
C7 O7 Ba3 127.6(3) . . ? 
Ba1 O7 Ba3 90.04(7) 6_565 . ? 
Ba1 O7 Ba3 90.04(7) . . ? 
C7 O8 Ba2 114.13(13) . 2_655 ? 
C7 O8 Ba2 114.13(13) . 5_665 ? 
Ba2 O8 Ba2 114.12(11) 2_655 5_665 ? 
C9 O9 Ba3 95.7(2) . . ? 
C9 O9 Ba1 122.07(16) . . ? 
Ba3 O9 Ba1 98.75(7) . . ? 
C9 O9 Ba2 123.07(16) . 2_655 ? 
Ba3 O9 Ba2 99.08(7) . 2_655 ? 
Ba1 O9 Ba2 109.44(6) . 2_655 ? 
O1 C1 O2 122.2(3) . . ? 
O1 C1 C2 118.0(3) . . ? 
O2 C1 C2 119.9(3) . . ? 
O1 C1 Ba1 61.10(17) . . ? 
O2 C1 Ba1 62.78(15) . . ? 
C2 C1 Ba1 167.0(2) . . ? 
C3 O3 Ba1 133.39(18) . . ? 
C3 O3 Ba2 88.19(15) . . ? 
Ba1 O3 Ba2 137.66(9) . . ? 
C3 O4 Ba2 148.1(2) . 7 ? 
C3 O4 Ba2 102.6(2) . . ? 
Ba2 O4 Ba2 105.21(6) 7 . ? 
O3 C3 O4 122.4(3) . . ? 
O3 C3 C4 120.1(3) . . ? 
O4 C3 C4 117.5(3) . . ? 
O3 C3 Ba2 69.28(15) . . ? 
O4 C3 Ba2 55.03(16) . . ? 
C4 C3 Ba2 163.8(2) . . ? 
O6 C5 O5 121.2(4) . . ? 
O6 C5 C6 119.7(3) . . ? 
O5 C5 C6 119.1(4) . . ? 
O6 C5 Ba3 63.5(2) . . ? 
O5 C5 Ba3 57.8(2) . . ? 
C6 C5 Ba3 176.9(2) . . ? 
O8 C7 O7 122.5(4) . . ? 
O8 C7 C8 117.2(4) . . ? 
O7 C7 C8 120.3(5) . . ? 
O8 C7 Ba2 46.43(9) . 2_655 ? 
O7 C7 Ba2 97.49(19) . 2_655 ? 
C8 C7 Ba2 124.6(2) . 2_655 ? 
O8 C7 Ba2 46.43(9) . 5_665 ? 
O7 C7 Ba2 97.49(19) . 5_665 ? 
C8 C7 Ba2 124.6(2) . 5_665 ? 
Ba2 C7 Ba2 83.56(10) 2_655 5_665 ? 
O9 C9 O9 121.5(4) . 2_655 ? 
O9 C9 C10 119.23(19) . . ? 
O9 C9 C10 119.23(19) 2_655 . ? 
O9 C9 Ba3 60.77(19) . . ? 
O9 C9 Ba3 60.77(19) 2_655 . ? 
C10 C9 Ba3 180.0 . . ? 

_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    1.039 
_refine_diff_density_min   -1.709 
_refine_diff_density_rms    0.216 
#################### END OF CIF ########################