# Electronic Supplementary Material (ESI) for Faraday Discussions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mofj1

_vrf_PLAT971_mofj1               
;
PROBLEM: Check Calcd Residual Density  1.56A From      O8       4.38 eA-3   
          
RESPONSE: This peak is 1.87 Angstroms from Ba3. 
;

_vrf_PLAT306_mofj1               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1 Check  
          
RESPONSE:Water molecule hydrogen atoms were not included in the model.  
;
_database_code_depnum_ccdc_archive 'CCDC 1032712'


_audit_creation_date             2008-07-17T09:23:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C12 H28 Ba3 O26'
_chemical_formula_moiety         'C12 H20 Ba3 O22, 4(H2 O)'
_chemical_formula_weight         1000.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.4109(2)
_cell_length_b                   16.2568(4)
_cell_length_c                   27.9028(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.984(2)
_cell_angle_gamma                90
_cell_volume                     6008.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16638
_cell_measurement_theta_min      3.2822
_cell_measurement_theta_max      37.536

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3808
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.94591
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0107123487
_diffrn_orient_matrix_ub_12      -0.0047617671
_diffrn_orient_matrix_ub_13      -0.0255211438
_diffrn_orient_matrix_ub_21      -0.0044891324
_diffrn_orient_matrix_ub_22      0.0432197211
_diffrn_orient_matrix_ub_23      -0.0027002601
_diffrn_orient_matrix_ub_31      0.0521509793
_diffrn_orient_matrix_ub_32      0.0027152941
_diffrn_orient_matrix_ub_33      -0.0013658681
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_number            59752
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         3.3
_diffrn_reflns_theta_max         37.74
_diffrn_reflns_theta_full        37
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       'ω scans'

_reflns_number_total             15427
_reflns_number_gt                9865
_reflns_threshold_expression     I>2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

Several peaks in latter maps were modelled as solvent water molecules 
with site occupancy factors constrained to 0.5 or 1.0 after trial refinement.
 Water molecule hydrogen atoms were not included in the model. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0839P)²+9.3614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   notdet
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15427
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1681
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.206
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.318

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_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 0.37181(2) 0.74371(2) 0.820152(12) 0.01207(7) Uani 1 1 d . . .
Ba2 Ba 0.65078(2) 0.86001(2) 0.768072(13) 0.01341(7) Uani 1 1 d . . .
Ba3 Ba 0.38622(2) 0.59438(2) 0.959000(12) 0.01353(7) Uani 1 1 d . . .
C1 C 0.6125(4) 0.5877(3) 0.81462(19) 0.0103(8) Uani 1 1 d . . .
C11 C 0.6209(4) 0.6738(3) 0.7962(2) 0.0118(9) Uani 1 1 d . . .
O11 O 0.6856(3) 0.6874(3) 0.76950(17) 0.0167(8) Uani 1 1 d . . .
O12 O 0.5653(3) 0.7285(3) 0.81014(17) 0.0170(8) Uani 1 1 d . . .
C2 C 0.6048(4) 0.5728(3) 0.86295(18) 0.0098(8) Uani 1 1 d . . .
C21 C 0.5905(4) 0.6443(3) 0.8952(2) 0.0137(9) Uani 1 1 d . . .
O21 O 0.5025(3) 0.6664(3) 0.89923(16) 0.0190(8) Uani 1 1 d . . .
O22 O 0.6698(4) 0.6784(3) 0.91671(17) 0.0218(9) Uani 1 1 d . . .
C3 C 0.6211(4) 0.4936(3) 0.88182(18) 0.0098(8) Uani 1 1 d . . .
C31 C 0.6221(4) 0.4777(3) 0.93467(19) 0.0107(8) Uani 1 1 d . . .
O31 O 0.5621(3) 0.5150(3) 0.95718(15) 0.0159(8) Uani 1 1 d . . .
O32 O 0.6836(3) 0.4239(3) 0.95419(15) 0.0138(7) Uani 1 1 d . . .
C4 C 0.6392(4) 0.4291(3) 0.85146(19) 0.0101(8) Uani 1 1 d . . .
C41 C 0.6702(4) 0.3449(3) 0.87279(19) 0.0125(9) Uani 1 1 d . . .
O41 O 0.6012(3) 0.2966(3) 0.87956(16) 0.0177(8) Uani 1 1 d . . .
O42 O 0.7620(3) 0.3301(3) 0.88096(15) 0.0153(7) Uani 1 1 d . . .
C5 C 0.6307(4) 0.4419(3) 0.80130(19) 0.0105(8) Uani 1 1 d . . .
C51 C 0.6260(4) 0.3713(3) 0.76689(19) 0.0115(9) Uani 1 1 d . . .
O51 O 0.6866(3) 0.3120(3) 0.77463(15) 0.0151(7) Uani 1 1 d . . .
O52 O 0.5553(3) 0.3743(3) 0.73114(14) 0.0131(7) Uani 1 1 d . . .
C6 C 0.6193(4) 0.5218(3) 0.78326(19) 0.0111(8) Uani 1 1 d . . .
C61 C 0.6154(4) 0.5399(4) 0.7295(2) 0.0154(10) Uani 1 1 d . . .
O61 O 0.6919(4) 0.5256(3) 0.71034(17) 0.0219(9) Uani 1 1 d . . .
O62 O 0.5345(4) 0.5728(3) 0.70863(18) 0.0249(10) Uani 1 1 d . . .
O1 O 0.4760(6) 0.8523(5) 0.8916(2) 0.0485(17) Uani 1 1 d . . .
O2 O 0.2554(5) 0.8829(4) 0.8274(2) 0.0381(13) Uani 1 1 d . . .
O3 O 0.7713(4) 0.7990(3) 0.85956(19) 0.0273(10) Uani 1 1 d . . .
O4 O 0.5986(4) 0.9582(4) 0.84435(19) 0.0297(11) Uani 1 1 d . . .
O5 O 0.6222(4) 0.9570(4) 0.6860(2) 0.0338(12) Uani 1 1 d . . .
O6 O 0.5652(4) 0.7589(4) 0.6853(2) 0.0378(14) Uani 1 1 d . . .
O7 O 0.3464(4) 0.4342(4) 0.9161(2) 0.0324(12) Uani 1 1 d . . .
O8 O 0.5088(3) 0.6754(3) 1.0395(2) 0.0265(10) Uani 1 1 d . . .
O9 O 0.3322(6) 0.7605(4) 0.9730(3) 0.0515(18) Uani 1 1 d . . .
O101 O 0.2312(11) 0.4578(15) 0.5884(6) 0.187(9) Uani 1 1 d . . .
O102 O 0.1919(8) 0.8482(7) 0.9113(4) 0.082(3) Uani 1 1 d . . .
O103 O 0.3836(4) 0.6053(4) 0.7613(2) 0.0298(11) Uani 1 1 d . . .
O104 O 0.0851(9) 0.2914(6) 0.4787(4) 0.087(3) Uani 1 1 d . . .
O105 O 0.25 0.3955(9) 0.5 0.101(5) Uani 1 2 d S . .
O106 O 0.0599(11) 0.9778(9) 1.0465(5) 0.050(3) Uani 0.5 1 d P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O12 2.664(4) . ?
Ba1 O42 2.695(4) 6_565 ?
Ba1 O51 2.760(4) 6_565 ?
Ba1 O2 2.774(6) . ?
Ba1 O103 2.806(5) . ?
Ba1 O52 2.819(4) 4_556 ?
Ba1 O1 2.859(7) . ?
Ba1 O51 2.862(4) 4_556 ?
Ba1 O21 2.883(4) . ?
Ba2 O11 2.688(4) 7_666 ?
Ba2 O5 2.758(6) . ?
Ba2 O12 2.771(4) . ?
Ba2 O52 2.776(4) 4_556 ?
Ba2 O61 2.806(4) 7_666 ?
Ba2 O4 2.834(5) . ?
Ba2 O11 2.845(4) . ?
Ba2 O6 2.920(6) . ?
Ba2 O3 2.970(5) . ?
Ba3 O31 2.696(4) . ?
Ba3 O32 2.716(4) 6_565 ?
Ba3 O21 2.719(4) . ?
Ba3 O32 2.746(4) 5_667 ?
Ba3 O42 2.809(4) 6_565 ?
Ba3 O9 2.838(7) . ?
Ba3 O7 2.882(6) . ?
Ba3 O8 2.886(5) . ?
Ba3 O31 2.934(4) 5_667 ?
C1 C2 1.390(7) . ?
C1 C6 1.394(7) . ?
C1 C11 1.502(7) . ?
C11 O11 1.249(6) . ?
C11 O12 1.261(7) . ?
O11 Ba2 2.688(4) 7_666 ?
C2 C3 1.395(7) . ?
C2 C21 1.500(8) . ?
C21 O21 1.256(7) . ?
C21 O22 1.265(7) . ?
C3 C4 1.393(7) . ?
C3 C31 1.495(7) . ?
C31 O31 1.252(6) . ?
C31 O32 1.264(7) . ?
O31 Ba3 2.934(4) 5_667 ?
O32 Ba3 2.716(4) 6_665 ?
O32 Ba3 2.746(4) 5_667 ?
C4 C5 1.402(7) . ?
C4 C41 1.523(8) . ?
C41 O42 1.240(6) . ?
C41 O41 1.251(7) . ?
O42 Ba1 2.695(4) 6_665 ?
O42 Ba3 2.809(4) 6_665 ?
C5 C6 1.393(7) . ?
C5 C51 1.492(7) . ?
C51 O51 1.257(7) . ?
C51 O52 1.266(7) . ?
O51 Ba1 2.760(4) 6_665 ?
O51 Ba1 2.862(4) 4_546 ?
O52 Ba2 2.776(4) 4_546 ?
O52 Ba1 2.819(4) 4_546 ?
C6 C61 1.522(8) . ?
C61 O61 1.250(7) . ?
C61 O62 1.267(8) . ?
O61 Ba2 2.806(4) 7_666 ?

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
O12 Ba1 O42 131.42(13) . 6_565 ?
O12 Ba1 O51 137.96(14) . 6_565 ?
O42 Ba1 O51 66.61(12) 6_565 6_565 ?
O12 Ba1 O2 130.63(17) . . ?
O42 Ba1 O2 87.05(16) 6_565 . ?
O51 Ba1 O2 79.91(17) 6_565 . ?
O12 Ba1 O103 73.70(14) . . ?
O42 Ba1 O103 95.64(15) 6_565 . ?
O51 Ba1 O103 66.20(14) 6_565 . ?
O2 Ba1 O103 141.32(18) . . ?
O12 Ba1 O52 66.15(12) . 4_556 ?
O42 Ba1 O52 157.14(13) 6_565 4_556 ?
O51 Ba1 O52 111.84(12) 6_565 4_556 ?
O2 Ba1 O52 70.51(15) . 4_556 ?
O103 Ba1 O52 104.52(15) . 4_556 ?
O12 Ba1 O1 75.66(18) . . ?
O42 Ba1 O1 95.24(16) 6_565 . ?
O51 Ba1 O1 146.12(18) 6_565 . ?
O2 Ba1 O1 70.4(2) . . ?
O103 Ba1 O1 146.89(19) . . ?
O52 Ba1 O1 73.65(17) 4_556 . ?
O12 Ba1 O51 93.98(13) . 4_556 ?
O42 Ba1 O51 131.04(12) 6_565 4_556 ?
O51 Ba1 O51 66.75(13) 6_565 4_556 ?
O2 Ba1 O51 71.02(16) . 4_556 ?
O103 Ba1 O51 78.60(15) . 4_556 ?
O52 Ba1 O51 46.01(11) 4_556 4_556 ?
O1 Ba1 O51 115.98(17) . 4_556 ?
O12 Ba1 O21 63.54(12) . . ?
O42 Ba1 O21 69.56(12) 6_565 . ?
O51 Ba1 O21 127.23(13) 6_565 . ?
O2 Ba1 O21 125.58(17) . . ?
O103 Ba1 O21 90.88(15) . . ?
O52 Ba1 O21 119.95(12) 4_556 . ?
O1 Ba1 O21 64.10(19) . . ?
O51 Ba1 O21 157.24(12) 4_556 . ?
O11 Ba2 O5 81.74(15) 7_666 . ?
O11 Ba2 O12 111.17(12) 7_666 . ?
O5 Ba2 O12 141.23(16) . . ?
O11 Ba2 O52 154.29(13) 7_666 4_556 ?
O5 Ba2 O52 87.09(14) . 4_556 ?
O12 Ba2 O52 65.35(12) . 4_556 ?
O11 Ba2 O61 68.99(13) 7_666 7_666 ?
O5 Ba2 O61 78.56(16) . 7_666 ?
O12 Ba2 O61 140.08(14) . 7_666 ?
O52 Ba2 O61 131.21(13) 4_556 7_666 ?
O11 Ba2 O4 140.05(15) 7_666 . ?
O5 Ba2 O4 106.43(18) . . ?
O12 Ba2 O4 87.09(15) . . ?
O52 Ba2 O4 65.44(14) 4_556 . ?
O61 Ba2 O4 74.40(15) 7_666 . ?
O11 Ba2 O11 65.19(14) 7_666 . ?
O5 Ba2 O11 125.26(16) . . ?
O12 Ba2 O11 46.45(11) . . ?
O52 Ba2 O11 104.11(12) 4_556 . ?
O61 Ba2 O11 122.30(14) 7_666 . ?
O4 Ba2 O11 127.18(15) . . ?
O11 Ba2 O6 76.95(15) 7_666 . ?
O5 Ba2 O6 71.24(19) . . ?
O12 Ba2 O6 76.32(16) . . ?
O52 Ba2 O6 77.55(14) 4_556 . ?
O61 Ba2 O6 137.08(15) 7_666 . ?
O4 Ba2 O6 142.98(16) . . ?
O11 Ba2 O6 59.95(16) . . ?
O11 Ba2 O3 82.65(14) 7_666 . ?
O5 Ba2 O3 153.01(16) . . ?
O12 Ba2 O3 65.42(14) . . ?
O52 Ba2 O3 115.44(13) 4_556 . ?
O61 Ba2 O3 75.34(15) 7_666 . ?
O4 Ba2 O3 72.99(15) . . ?
O11 Ba2 O3 65.95(14) . . ?
O6 Ba2 O3 125.87(16) . . ?
O31 Ba3 O32 144.90(13) . 6_565 ?
O31 Ba3 O21 66.88(12) . . ?
O32 Ba3 O21 132.99(13) 6_565 . ?
O31 Ba3 O32 112.61(12) . 5_667 ?
O32 Ba3 O32 63.61(15) 6_565 5_667 ?
O21 Ba3 O32 153.47(14) . 5_667 ?
O31 Ba3 O42 127.54(12) . 6_565 ?
O32 Ba3 O42 62.75(12) 6_565 6_565 ?
O21 Ba3 O42 70.35(12) . 6_565 ?
O32 Ba3 O42 119.25(12) 5_667 6_565 ?
O31 Ba3 O9 134.48(19) . . ?
O32 Ba3 O9 80.58(18) 6_565 . ?
O21 Ba3 O9 81.84(17) . . ?
O32 Ba3 O9 81.50(17) 5_667 . ?
O42 Ba3 O9 63.75(19) 6_565 . ?
O31 Ba3 O7 70.47(14) . . ?
O32 Ba3 O7 76.18(13) 6_565 . ?
O21 Ba3 O7 102.78(16) . . ?
O32 Ba3 O7 101.65(16) 5_667 . ?
O42 Ba3 O7 91.38(15) 6_565 . ?
O9 Ba3 O7 151.9(2) . . ?
O31 Ba3 O8 80.74(14) . . ?
O32 Ba3 O8 122.19(12) 6_565 . ?
O21 Ba3 O8 88.24(15) . . ?
O32 Ba3 O8 66.07(14) 5_667 . ?
O42 Ba3 O8 126.91(14) 6_565 . ?
O9 Ba3 O8 65.5(2) . . ?
O7 Ba3 O8 141.44(16) . . ?
O31 Ba3 O31 68.07(13) . 5_667 ?
O32 Ba3 O31 94.75(12) 6_565 5_667 ?
O21 Ba3 O31 131.55(12) . 5_667 ?
O32 Ba3 O31 45.70(11) 5_667 5_667 ?
O42 Ba3 O31 157.02(12) 6_565 5_667 ?
O9 Ba3 O31 120.02(18) . 5_667 ?
O7 Ba3 O31 77.81(15) . 5_667 ?
O8 Ba3 O31 67.74(14) . 5_667 ?
C2 C1 C6 119.8(5) . . ?
C2 C1 C11 121.0(5) . . ?
C6 C1 C11 119.0(5) . . ?
O11 C11 O12 124.0(5) . . ?
O11 C11 C1 117.7(5) . . ?
O12 C11 C1 118.2(4) . . ?
O11 C11 Ba2 63.7(3) . . ?
O12 C11 Ba2 60.4(3) . . ?
C1 C11 Ba2 174.1(4) . . ?
C11 O11 Ba2 150.2(4) . 7_666 ?
C11 O11 Ba2 93.1(3) . . ?
Ba2 O11 Ba2 114.81(14) 7_666 . ?
C11 O12 Ba1 136.9(4) . . ?
C11 O12 Ba2 96.3(3) . . ?
Ba1 O12 Ba2 116.56(15) . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 C21 118.9(5) . . ?
C3 C2 C21 121.0(5) . . ?
O21 C21 O22 124.3(6) . . ?
O21 C21 C2 119.1(5) . . ?
O22 C21 C2 116.6(5) . . ?
C21 O21 Ba3 124.7(4) . . ?
C21 O21 Ba1 121.6(3) . . ?
Ba3 O21 Ba1 108.60(15) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C31 119.6(5) . . ?
C2 C3 C31 120.6(4) . . ?
O31 C31 O32 123.1(5) . . ?
O31 C31 C3 120.2(5) . . ?
O32 C31 C3 116.7(4) . . ?
C31 O31 Ba3 150.9(4) . . ?
C31 O31 Ba3 90.9(3) . 5_667 ?
Ba3 O31 Ba3 111.93(13) . 5_667 ?
C31 O32 Ba3 132.6(3) . 6_665 ?
C31 O32 Ba3 99.5(3) . 5_667 ?
Ba3 O32 Ba3 114.88(14) 6_665 5_667 ?
C3 C4 C5 120.0(5) . . ?
C3 C4 C41 120.1(5) . . ?
C5 C4 C41 119.9(5) . . ?
O42 C41 O41 125.9(5) . . ?
O42 C41 C4 116.7(5) . . ?
O41 C41 C4 117.4(5) . . ?
C41 O42 Ba1 126.5(4) . 6_665 ?
C41 O42 Ba3 120.6(3) . 6_665 ?
Ba1 O42 Ba3 111.49(14) 6_665 6_665 ?
C6 C5 C4 119.2(5) . . ?
C6 C5 C51 119.6(5) . . ?
C4 C5 C51 121.1(5) . . ?
O51 C51 O52 123.3(5) . . ?
O51 C51 C5 121.2(5) . . ?
O52 C51 C5 115.4(5) . . ?
C51 O51 Ba1 147.3(4) . 6_665 ?
C51 O51 Ba1 93.6(3) . 4_546 ?
Ba1 O51 Ba1 113.25(13) 6_665 4_546 ?
C51 O52 Ba2 128.0(3) . 4_546 ?
C51 O52 Ba1 95.4(3) . 4_546 ?
Ba2 O52 Ba1 111.46(14) 4_546 4_546 ?
C5 C6 C1 120.2(5) . . ?
C5 C6 C61 121.4(5) . . ?
C1 C6 C61 118.4(5) . . ?
O61 C61 O62 125.7(6) . . ?
O61 C61 C6 118.8(5) . . ?
O62 C61 C6 115.4(5) . . ?
C61 O61 Ba2 115.1(4) . 7_666 ?

#===END

