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

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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
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#  data retrieval see:
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#  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.
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data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B10 Ba2 O17'
_chemical_formula_weight         654.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7128(3)
_cell_length_b                   9.8698(4)
_cell_length_c                   9.9998(4)
_cell_angle_alpha                76.860(3)
_cell_angle_beta                 83.200(3)
_cell_angle_gamma                73.332(3)
_cell_volume                     617.07(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596
_exptl_absorpt_coefficient_mu    6.456
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.48252
_exptl_absorpt_correction_T_max  0.75756
_exptl_absorpt_process_details   face-indexed


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8869
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.49
_reflns_number_total             2778
_reflns_number_gt                2432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0282P)²+0.3497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2778
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.24831(3) 0.98024(3) 0.22173(2) 0.01035(9) Uani 1 1 d . . .
Ba2 Ba 0.27313(3) 0.52335(3) 0.29737(2) 0.01193(9) Uani 1 1 d . . .
O1 O 0.3767(4) 0.3764(3) 0.0544(3) 0.0117(6) Uani 1 1 d . . .
O2 O 0.1529(4) 0.6039(3) 0.0347(3) 0.0123(6) Uani 1 1 d . . .
O3 O 0.3373(4) 0.7697(3) 0.0710(3) 0.0099(6) Uani 1 1 d . . .
O4 O 0.6565(4) 0.3162(3) 0.3349(3) 0.0104(6) Uani 1 1 d . . .
O5 O -0.0207(4) 0.3664(3) 0.3446(3) 0.0108(6) Uani 1 1 d . . .
O6 O 0.3770(4) 0.8963(3) 0.4899(3) 0.0110(6) Uani 1 1 d . . .
O7 O 0.5475(4) 1.1350(3) 0.1623(3) 0.0091(5) Uani 1 1 d . . .
O8 O 0.1846(4) 0.7442(3) 0.4461(3) 0.0117(6) Uani 1 1 d . . .
O9 O 0.1543(4) 1.1298(3) 0.4565(3) 0.0131(6) Uani 1 1 d . . .
O10 O 0.6570(4) 0.7825(3) 0.2529(3) 0.0123(6) Uani 1 1 d . . .
O11 O -0.1798(4) 1.0135(3) 0.3183(3) 0.0109(6) Uani 1 1 d . . .
O12 O -0.0218(4) 0.8061(3) 0.1269(3) 0.0104(6) Uani 1 1 d . . .
O13 O -0.1058(4) 1.1611(3) 0.1153(3) 0.0112(6) Uani 1 1 d . . .
O14 O 0.7480(4) 0.4976(3) 0.1664(3) 0.0132(6) Uani 1 1 d . . .
O15 O 0.3265(4) 1.1692(3) -0.0133(3) 0.0122(6) Uani 1 1 d . . .
O16 O -0.1026(4) 0.6653(3) 0.4311(3) 0.0148(6) Uani 1 1 d . . .
O17 O 0.4483(4) 0.3441(3) 0.5372(3) 0.0147(6) Uani 1 1 d . . .
B1 B 0.2228(6) 1.1973(5) -0.1299(4) 0.0081(8) Uani 1 1 d . . .
B2 B 0.0130(6) 1.2669(5) 0.4827(4) 0.0078(8) Uani 1 1 d . . .
B3 B -0.2941(6) 0.7041(5) 0.3825(5) 0.0098(9) Uani 1 1 d . . .
B4 B 0.4818(6) 0.2323(5) 0.0267(4) 0.0082(8) Uani 1 1 d . . .
B5 B -0.1457(6) 1.2433(5) -0.0243(4) 0.0076(8) Uani 1 1 d . . .
B6 B 0.2622(6) 0.4957(5) -0.0288(5) 0.0105(9) Uani 1 1 d . . .
B7 B 0.2413(7) 1.0050(5) 0.5447(5) 0.0112(9) Uani 1 1 d . . .
B8 B -0.1965(6) 0.3872(5) 0.2813(4) 0.0083(8) Uani 1 1 d . . .
B9 B 0.3582(7) 0.7468(5) 0.5172(5) 0.0104(9) Uani 1 1 d . . .
B10 B -0.2561(6) 1.1106(5) 0.1989(4) 0.0096(9) Uani 1 1 d . . .


_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 O13 2.697(3) . ?
Ba1 O3 2.728(3) . ?
Ba1 O15 2.748(3) . ?
Ba1 O6 2.784(3) . ?
Ba1 O7 2.790(2) . ?
Ba1 O11 2.871(2) . ?
Ba1 O10 2.879(3) . ?
Ba1 O8 2.934(3) . ?
Ba1 O9 2.963(3) . ?
Ba1 O12 3.174(3) . ?
Ba1 B10 3.275(4) . ?
Ba1 B7 3.288(5) . ?
Ba2 O2 2.714(3) . ?
Ba2 O5 2.778(2) . ?
Ba2 O17 2.794(3) . ?
Ba2 O4 2.794(3) . ?
Ba2 O8 2.800(3) . ?
Ba2 O16 2.853(3) . ?
Ba2 O3 3.015(3) . ?
Ba2 O1 3.019(3) . ?
Ba2 B5 3.171(4) 2_575 ?
Ba2 O12 3.175(3) . ?
Ba2 O16 3.215(3) 2_566 ?
Ba2 O14 3.262(3) . ?
O1 B6 1.363(5) . ?
O1 B4 1.468(5) . ?
O2 B6 1.352(5) . ?
O2 B5 1.475(5) 2_575 ?
O3 B4 1.464(4) 2_665 ?
O3 B5 1.468(5) 2_575 ?
O4 B8 1.361(5) 1_655 ?
O4 B9 1.472(5) 2_666 ?
O5 B8 1.347(5) . ?
O5 B2 1.501(5) 1_545 ?
O6 B7 1.367(5) . ?
O6 B9 1.477(5) . ?
O7 B10 1.349(5) 1_655 ?
O7 B4 1.504(5) 1_565 ?
O8 B9 1.444(5) . ?
O8 B2 1.450(5) 2_576 ?
O9 B7 1.361(6) . ?
O9 B2 1.471(5) . ?
O10 B3 1.373(5) 1_655 ?
O10 B1 1.396(5) 2_675 ?
O11 B7 1.370(5) 2_576 ?
O11 B10 1.396(5) . ?
O12 B1 1.356(5) 2_575 ?
O12 B5 1.482(4) 2_575 ?
O13 B10 1.365(5) . ?
O13 B5 1.458(5) . ?
O14 B6 1.371(5) 2_665 ?
O14 B8 1.395(5) 1_655 ?
O15 B1 1.362(5) . ?
O15 B4 1.489(5) 1_565 ?
O16 B3 1.348(5) . ?
O16 B2 1.473(5) 2_576 ?
O16 Ba2 3.215(3) 2_566 ?
O17 B3 1.362(5) 2_566 ?
O17 B9 1.475(5) 2_666 ?
O17 Ba2 3.326(3) 2_666 ?
B1 O12 1.356(5) 2_575 ?
B1 O10 1.396(5) 2_675 ?
B2 O8 1.450(5) 2_576 ?
B2 O16 1.473(5) 2_576 ?
B2 O5 1.501(5) 1_565 ?
B2 Ba2 3.406(4) 2_576 ?
B3 O17 1.362(5) 2_566 ?
B3 O10 1.373(5) 1_455 ?
B3 Ba2 3.459(5) 2_566 ?
B4 O3 1.464(4) 2_665 ?
B4 O15 1.489(5) 1_545 ?
B4 O7 1.504(5) 1_545 ?
B4 Ba1 3.428(4) 1_545 ?
B5 O3 1.468(5) 2_575 ?
B5 O2 1.475(5) 2_575 ?
B5 O12 1.482(4) 2_575 ?
B5 Ba2 3.171(4) 2_575 ?
B6 O14 1.371(5) 2_665 ?
B7 O11 1.370(5) 2_576 ?
B8 O4 1.361(5) 1_455 ?
B8 O14 1.395(5) 1_455 ?
B8 Ba2 3.424(4) 1_455 ?
B9 O4 1.472(5) 2_666 ?
B9 O17 1.475(5) 2_666 ?
B9 Ba2 3.425(5) 2_666 ?
B10 O7 1.349(5) 1_455 ?

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
O13 Ba1 O3 102.26(8) . . ?
O13 Ba1 O15 68.05(8) . . ?
O3 Ba1 O15 88.48(8) . . ?
O13 Ba1 O6 131.29(8) . . ?
O3 Ba1 O6 116.66(8) . . ?
O15 Ba1 O6 136.50(8) . . ?
O13 Ba1 O7 106.41(8) . . ?
O3 Ba1 O7 110.41(7) . . ?
O15 Ba1 O7 49.89(8) . . ?
O6 Ba1 O7 87.07(7) . . ?
O13 Ba1 O11 48.82(8) . . ?
O3 Ba1 O11 105.34(7) . . ?
O15 Ba1 O11 116.81(8) . . ?
O6 Ba1 O11 91.41(7) . . ?
O7 Ba1 O11 140.62(8) . . ?
O13 Ba1 O10 163.33(8) . . ?
O3 Ba1 O10 65.08(8) . . ?
O15 Ba1 O10 99.65(8) . . ?
O6 Ba1 O10 65.37(7) . . ?
O7 Ba1 O10 70.54(8) . . ?
O11 Ba1 O10 142.47(8) . . ?
O13 Ba1 O8 114.35(7) . . ?
O3 Ba1 O8 82.60(8) . . ?
O15 Ba1 O8 171.06(8) . . ?
O6 Ba1 O8 49.07(7) . . ?
O7 Ba1 O8 133.37(7) . . ?
O11 Ba1 O8 66.54(8) . . ?
O10 Ba1 O8 76.10(7) . . ?
O13 Ba1 O9 87.70(8) . . ?
O3 Ba1 O9 162.02(8) . . ?
O15 Ba1 O9 109.23(8) . . ?
O6 Ba1 O9 47.80(8) . . ?
O7 Ba1 O9 80.37(7) . . ?
O11 Ba1 O9 69.95(7) . . ?
O10 Ba1 O9 107.50(8) . . ?
O8 Ba1 O9 79.65(8) . . ?
O13 Ba1 O12 69.32(8) . . ?
O3 Ba1 O12 46.19(7) . . ?
O15 Ba1 O12 104.58(7) . . ?
O6 Ba1 O12 118.54(7) . . ?
O7 Ba1 O12 150.16(7) . . ?
O11 Ba1 O12 59.36(7) . . ?
O10 Ba1 O12 104.77(7) . . ?
O8 Ba1 O12 69.48(7) . . ?
O9 Ba1 O12 127.64(7) . . ?
O13 Ba1 B10 24.03(9) . . ?
O3 Ba1 B10 102.00(10) . . ?
O15 Ba1 B10 92.01(10) . . ?
O6 Ba1 B10 114.29(9) . . ?
O7 Ba1 B10 127.11(10) . . ?
O11 Ba1 B10 25.18(9) . . ?
O10 Ba1 B10 162.10(10) . . ?
O8 Ba1 B10 90.40(9) . . ?
O9 Ba1 B10 80.99(9) . . ?
O12 Ba1 B10 58.78(9) . . ?
O13 Ba1 B7 107.95(10) . . ?
O3 Ba1 B7 138.39(10) . . ?
O15 Ba1 B7 129.06(10) . . ?
O6 Ba1 B7 24.25(10) . . ?
O7 Ba1 B7 87.88(9) . . ?
O11 Ba1 B7 75.79(9) . . ?
O10 Ba1 B7 88.49(10) . . ?
O8 Ba1 B7 59.23(10) . . ?
O9 Ba1 B7 24.44(10) . . ?
O12 Ba1 B7 121.83(9) . . ?
B10 Ba1 B7 94.69(11) . . ?
O2 Ba2 O5 85.37(8) . . ?
O2 Ba2 O17 159.02(9) . . ?
O5 Ba2 O17 86.28(8) . . ?
O2 Ba2 O4 114.75(8) . . ?
O5 Ba2 O4 105.05(8) . . ?
O17 Ba2 O4 49.56(7) . . ?
O2 Ba2 O8 115.95(8) . . ?
O5 Ba2 O8 113.83(8) . . ?
O17 Ba2 O8 85.03(8) . . ?
O4 Ba2 O8 116.98(8) . . ?
O2 Ba2 O16 98.92(8) . . ?
O5 Ba2 O16 67.82(8) . . ?
O17 Ba2 O16 95.68(8) . . ?
O4 Ba2 O16 145.23(8) . . ?
O8 Ba2 O16 48.20(7) . . ?
O2 Ba2 O3 49.77(8) . . ?
O5 Ba2 O3 132.37(7) . . ?
O17 Ba2 O3 141.33(7) . . ?
O4 Ba2 O3 107.84(7) . . ?
O8 Ba2 O3 79.97(8) . . ?
O16 Ba2 O3 100.25(8) . . ?
O2 Ba2 O1 46.85(8) . . ?
O5 Ba2 O1 79.38(7) . . ?
O17 Ba2 O1 112.58(8) . . ?
O4 Ba2 O1 71.60(7) . . ?
O8 Ba2 O1 159.32(8) . . ?
O16 Ba2 O1 134.96(7) . . ?
O3 Ba2 O1 79.43(7) . . ?
O2 Ba2 B5 27.66(10) . 2_575 ?
O5 Ba2 B5 105.10(9) . 2_575 ?
O17 Ba2 B5 168.62(9) . 2_575 ?
O4 Ba2 B5 125.43(9) . 2_575 ?
O8 Ba2 B5 89.96(10) . 2_575 ?
O16 Ba2 B5 88.53(9) . 2_575 ?
O3 Ba2 B5 27.30(8) . 2_575 ?
O1 Ba2 B5 70.70(10) . 2_575 ?
O2 Ba2 O12 45.88(8) . . ?
O5 Ba2 O12 94.78(7) . . ?
O17 Ba2 O12 154.37(7) . . ?
O4 Ba2 O12 151.51(7) . . ?
O8 Ba2 O12 71.08(7) . . ?
O16 Ba2 O12 61.58(7) . . ?
O3 Ba2 O12 44.56(6) . . ?
O1 Ba2 O12 92.72(7) . . ?
B5 Ba2 O12 27.01(8) 2_575 . ?
O2 Ba2 O16 131.82(7) . 2_566 ?
O5 Ba2 O16 46.63(7) . 2_566 ?
O17 Ba2 O16 44.95(7) . 2_566 ?
O4 Ba2 O16 86.61(7) . 2_566 ?
O8 Ba2 O16 86.28(7) . 2_566 ?
O16 Ba2 O16 63.43(10) . 2_566 ?
O3 Ba2 O16 163.42(7) . 2_566 ?
O1 Ba2 O16 113.70(7) . 2_566 ?
B5 Ba2 O16 144.99(8) 2_575 2_566 ?
O12 Ba2 O16 121.80(7) . 2_566 ?
O2 Ba2 O14 86.76(7) . . ?
O5 Ba2 O14 139.29(8) . . ?
O17 Ba2 O14 87.08(7) . . ?
O4 Ba2 O14 44.45(7) . . ?
O8 Ba2 O14 105.51(7) . . ?
O16 Ba2 O14 152.87(8) . . ?
O3 Ba2 O14 63.44(7) . . ?
O1 Ba2 O14 66.42(7) . . ?
B5 Ba2 O14 84.41(8) 2_575 . ?
O12 Ba2 O14 107.77(7) . . ?
O16 Ba2 O14 130.07(7) 2_566 . ?
B6 O1 B4 129.9(3) . . ?
B6 O1 Ba2 91.5(2) . . ?
B4 O1 Ba2 138.2(2) . . ?
B6 O2 B5 136.4(3) . 2_575 ?
B6 O2 Ba2 105.8(2) . . ?
B5 O2 Ba2 93.7(2) 2_575 . ?
B4 O3 B5 118.5(3) 2_665 2_575 ?
B4 O3 Ba1 115.1(2) 2_665 . ?
B5 O3 Ba1 110.6(2) 2_575 . ?
B4 O3 Ba2 126.5(2) 2_665 . ?
B5 O3 Ba2 82.3(2) 2_575 . ?
Ba1 O3 Ba2 98.57(8) . . ?
B8 O4 B9 121.0(3) 1_655 2_666 ?
B8 O4 Ba2 105.8(2) 1_655 . ?
B9 O4 Ba2 102.3(2) 2_666 . ?
B8 O5 B2 119.7(3) . 1_545 ?
B8 O5 Ba2 130.8(2) . . ?
B2 O5 Ba2 107.9(2) 1_545 . ?
B7 O6 B9 123.9(3) . . ?
B7 O6 Ba1 99.0(2) . . ?
B9 O6 Ba1 97.6(2) . . ?
B10 O7 B4 119.3(3) 1_655 1_565 ?
B10 O7 Ba1 134.8(3) 1_655 . ?
B4 O7 Ba1 101.74(19) 1_565 . ?
B9 O8 B2 122.2(3) . 2_576 ?
B9 O8 Ba2 114.3(2) . . ?
B2 O8 Ba2 101.8(2) 2_576 . ?
B9 O8 Ba1 92.2(2) . . ?
B2 O8 Ba1 126.0(2) 2_576 . ?
Ba2 O8 Ba1 98.86(8) . . ?
B7 O9 B2 130.9(3) . . ?
B7 O9 Ba1 91.3(2) . . ?
B2 O9 Ba1 135.2(2) . . ?
B3 O10 B1 132.4(3) 1_655 2_675 ?
B3 O10 Ba1 117.5(2) 1_655 . ?
B1 O10 Ba1 109.4(2) 2_675 . ?
B7 O11 B10 135.4(3) 2_576 . ?
B7 O11 Ba1 122.4(2) 2_576 . ?
B10 O11 Ba1 93.8(2) . . ?
B1 O12 B5 126.0(3) 2_575 2_575 ?
B1 O12 Ba1 140.0(2) 2_575 . ?
B5 O12 Ba1 90.88(19) 2_575 . ?
B1 O12 Ba2 114.2(2) 2_575 . ?
B5 O12 Ba2 76.4(2) 2_575 . ?
Ba1 O12 Ba2 86.66(6) . . ?
B10 O13 B5 121.7(3) . . ?
B10 O13 Ba1 102.4(2) . . ?
B5 O13 Ba1 130.3(2) . . ?
B6 O14 B8 135.4(3) 2_665 1_655 ?
B6 O14 Ba2 105.4(2) 2_665 . ?
B8 O14 Ba2 84.6(2) 1_655 . ?
B1 O15 B4 132.7(3) . 1_565 ?
B1 O15 Ba1 123.0(2) . . ?
B4 O15 Ba1 104.0(2) 1_565 . ?
B3 O16 B2 130.2(3) . 2_576 ?
B3 O16 Ba2 125.6(2) . . ?
B2 O16 Ba2 98.8(2) 2_576 . ?
B3 O16 Ba2 88.8(2) . 2_566 ?
B2 O16 Ba2 90.1(2) 2_576 2_566 ?
Ba2 O16 Ba2 116.57(10) . 2_566 ?
B3 O17 B9 126.0(3) 2_566 2_666 ?
B3 O17 Ba2 107.6(2) 2_566 . ?
B9 O17 Ba2 102.2(2) 2_666 . ?
B3 O17 Ba2 113.9(2) 2_566 2_666 ?
B9 O17 Ba2 90.0(2) 2_666 2_666 ?
Ba2 O17 Ba2 116.55(9) . 2_666 ?
O12 B1 O15 122.4(3) 2_575 . ?
O12 B1 O10 122.1(4) 2_575 2_675 ?
O15 B1 O10 115.3(3) . 2_675 ?
O8 B2 O9 115.0(3) 2_576 . ?
O8 B2 O16 104.3(3) 2_576 2_576 ?
O9 B2 O16 112.8(3) . 2_576 ?
O8 B2 O5 110.6(3) 2_576 1_565 ?
O9 B2 O5 106.0(3) . 1_565 ?
O16 B2 O5 108.0(3) 2_576 1_565 ?
O8 B2 Ba2 53.59(18) 2_576 2_576 ?
O9 B2 Ba2 151.0(3) . 2_576 ?
O16 B2 Ba2 55.86(18) 2_576 2_576 ?
O5 B2 Ba2 103.0(2) 1_565 2_576 ?
O16 B3 O17 118.6(4) . 2_566 ?
O16 B3 O10 124.4(4) . 1_455 ?
O17 B3 O10 116.9(3) 2_566 1_455 ?
O16 B3 Ba2 68.3(2) . 2_566 ?
O17 B3 Ba2 50.3(2) 2_566 2_566 ?
O10 B3 Ba2 166.2(3) 1_455 2_566 ?
O3 B4 O1 113.3(3) 2_665 . ?
O3 B4 O15 113.5(3) 2_665 1_545 ?
O1 B4 O15 109.5(3) . 1_545 ?
O3 B4 O7 110.1(3) 2_665 1_545 ?
O1 B4 O7 107.0(3) . 1_545 ?
O15 B4 O7 102.6(3) 1_545 1_545 ?
O3 B4 Ba1 136.0(3) 2_665 1_545 ?
O1 B4 Ba1 110.6(2) . 1_545 ?
O15 B4 Ba1 51.04(17) 1_545 1_545 ?
O7 B4 Ba1 52.83(16) 1_545 1_545 ?
O13 B5 O3 111.5(3) . 2_575 ?
O13 B5 O2 111.0(3) . 2_575 ?
O3 B5 O2 111.0(3) 2_575 2_575 ?
O13 B5 O12 113.1(3) . 2_575 ?
O3 B5 O12 105.7(3) 2_575 2_575 ?
O2 B5 O12 104.2(3) 2_575 2_575 ?
O13 B5 Ba2 168.2(3) . 2_575 ?
O3 B5 Ba2 70.4(2) 2_575 2_575 ?
O2 B5 Ba2 58.67(18) 2_575 2_575 ?
O12 B5 Ba2 76.6(2) 2_575 2_575 ?
O2 B6 O1 115.4(4) . . ?
O2 B6 O14 122.6(4) . 2_665 ?
O1 B6 O14 121.9(4) . 2_665 ?
O2 B6 Ba2 51.34(19) . . ?
O1 B6 Ba2 64.4(2) . . ?
O14 B6 Ba2 173.0(3) 2_665 . ?
O9 B7 O6 117.7(4) . . ?
O9 B7 O11 120.2(4) . 2_576 ?
O6 B7 O11 121.8(4) . 2_576 ?
O9 B7 Ba1 64.3(2) . . ?
O6 B7 Ba1 56.8(2) . . ?
O11 B7 Ba1 157.1(3) 2_576 . ?
O5 B8 O4 122.5(4) . 1_455 ?
O5 B8 O14 121.4(4) . 1_455 ?
O4 B8 O14 115.5(3) 1_455 1_455 ?
O5 B8 Ba2 144.8(3) . 1_455 ?
O4 B8 Ba2 51.73(19) 1_455 1_455 ?
O14 B8 Ba2 71.5(2) 1_455 1_455 ?
O8 B9 O4 112.6(3) . 2_666 ?
O8 B9 O17 109.2(3) . 2_666 ?
O4 B9 O17 105.2(3) 2_666 2_666 ?
O8 B9 O6 109.0(3) . . ?
O4 B9 O6 112.7(3) 2_666 . ?
O17 B9 O6 108.0(3) 2_666 . ?
O8 B9 Ba1 62.0(2) . . ?
O4 B9 Ba1 159.1(3) 2_666 . ?
O17 B9 Ba1 95.4(2) 2_666 . ?
O6 B9 Ba1 56.21(18) . . ?
O8 B9 Ba2 131.9(3) . 2_666 ?
O4 B9 Ba2 52.84(18) 2_666 2_666 ?
O17 B9 Ba2 52.89(19) 2_666 2_666 ?
O6 B9 Ba2 118.8(2) . 2_666 ?
Ba1 B9 Ba2 146.78(13) . 2_666 ?
O7 B10 O13 123.7(4) 1_455 . ?
O7 B10 O11 122.4(3) 1_455 . ?
O13 B10 O11 113.3(3) . . ?
O7 B10 Ba1 161.9(3) 1_455 . ?
O13 B10 Ba1 53.52(19) . . ?
O11 B10 Ba1 61.04(18) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.169
_database_code_depnum_ccdc_archive 'CCDC 981415'
