# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Lars Kloo'
;
Inorganic Chemistry
School of Chemical Science and Engineering
Royal Institute of Technology (KTH)
100 44 Stockholm
Sweden
;
;
?
;
'Andreas Fischer'
;
Inorganic Chemistry
School of Chemical Science and Engineering
Royal Institute of Technology (KTH)
100 44 Stockholm
Sweden
;
.
'Martin Lindsjo'
;
Inorganic Chemistry
School of Chemical Science and Engineering
Royal Institute of Technology (KTH)
100 44 Stockholm
Sweden
;
.

_publ_contact_author_name        'Lars Kloo'
_publ_contact_author_email       LARSA@KTH.SE

_publ_section_title              
;
Polymorphic (Ba[GaCl4]2)3.2C6H6 - A case of coordination extreme
;

_publ_contact_author_address     
;
Inorganic Chemistry
School of Chemical Science and Engineering
Royal Institute of Technology (KTH)
100 44 Stockholm
Sweden
;

_publ_contact_author_fax         '+46 8 790-9349'

_publ_contact_author_phone       '+46 8 790 9343'

_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;

_publ_requested_category         ?

# Attachment '721123.cif'

data_I
_database_code_depnum_ccdc_archive 'CCDC 721123'
#TrackingRef '721123.cif'

_computing_molecular_graphics    ?
#Added by publCIF

_publ_section_exptl_refinement   
;
H atoms were placed at calculated positions and refined riding on the carrier
atom with d(C--H)=0.93\%A and U~iso~(H)=1.2 U~eq~(C). Due to the presence of
large, solvent-accessible voids in the structure, Platon/SQUEEZE was executed.
However, no improved struture model containing solvent molecules could be
obtained. Refinement on solvent-free data didn't improve the result of the
structure refinement either. Attempts to solve and refine the structure in
space group R-3m were not successful: The Ga atom violates mirror symmetry,
and even with a split position for Ga, the results were not satisfactory.
;
#Added by publCIF

_publ_section_related_literature ?

_publ_section_abstract           
;
(type here to add abstract)
;

_audit_update_record             
;
2008-10-08 # Formatted by publCIF
;
_chemical_compound_source        'Local laboratory'
_exptl_crystal_description       Cube
_exptl_crystal_colour            Colourless
_exptl_crystal_F_000             2790
_diffrn_ambient_temperature      150(2)
_cell_measurement_temperature    150(2)
_refine_ls_hydrogen_treatment    constr
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all

_cell_formula_units_Z            3
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_special_details           
;
?
;
_chemical_formula_weight         1993.54
_diffrn_radiation_type           ' MoK\a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_cell_setting           trigonal
_chemical_formula_moiety         '3(Ba Cl8 Ga2), 4(C6 H6)'
_chemical_formula_sum            'C24 H24 Ba3 Cl24 Ga6'
_chemical_name_systematic        
;
?
;
_cell_length_a                   13.955(5)
_cell_length_b                   13.955(5)
_cell_length_c                   33.13(1)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5587(3)
_diffrn_reflns_number            13200
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         4.5
_diffrn_reflns_theta_full        26.0
_cell_measurement_reflns_used    23
_cell_measurement_theta_min      6.2
_cell_measurement_theta_max      15.0
_diffrn_measurement_method       \f
_computing_cell_refinement       Dirax
_computing_structure_solution    SIR97
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_T_max  0.254
_exptl_crystal_size_min          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.30
_exptl_absorpt_process_details   
;
SADABS
;
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'
Ga Ga 0.2307 1.6083 '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'

_exptl_absorpt_coefficient_mu    4.570
_reflns_number_total             2435
_reflns_number_gt                1908
_reflns_threshold_expression     I>2\s(I)

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0444P)^2^+174.8142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2435
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_gt           0.046
_refine_ls_wR_factor_ref         0.137
_refine_ls_wR_factor_gt          0.117
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_restrained_S_all      1.17
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001

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 0.6667 0.3333 0.05459(2) 0.0242(2) Uani 1 3 d S . .
Ba2 Ba 0.0000 0.0000 0.0000 0.0220(3) Uani 1 6 d S . .
Ga1 Ga 0.32121(6) 0.16061(7) 0.04394(3) 0.0266(2) Uani 1 1 d . . .
Cl1 Cl 0.42853(16) 0.09233(17) 0.05578(7) 0.0369(5) Uani 1 1 d . . .
Cl2 Cl 0.42851(16) 0.33612(16) 0.05573(7) 0.0369(5) Uani 1 1 d . . .
Cl3 Cl 0.17475(16) 0.08742(16) 0.08102(6) 0.0322(4) Uani 1 1 d . . .
Cl4 Cl 0.27133(15) 0.13570(15) -0.01893(6) 0.0295(4) Uani 1 1 d . . .
C1 C 0.1153(11) 0.0571(11) 0.1888(3) 0.061(3) Uani 1 1 d . . .
C2 C 0.0578(12) 0.1131(10) 0.1888(3) 0.064(3) Uani 1 1 d . . .
C3 C 0.2346(7) 0.5674(7) 0.0361(3) 0.0348(19) Uani 1 1 d . . .
C4 C 0.3336(8) 0.5675(7) 0.0359(3) 0.036(2) Uani 1 1 d . . .
H1 H 0.1923 0.0949 0.1887 0.073 Uiso 1 1 d R . .
H2 H 0.0969 0.1900 0.1889 0.077 Uiso 1 1 d R . .
H3 H 0.1681 0.5007 0.0364 0.042 Uiso 1 1 d R . .
H4 H 0.3338 0.5010 0.0355 0.043 Uiso 1 1 d R . .

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 0.0189(4) 0.020 0.0343(5) 0.000 0.000 0.010
Ba2 0.0134(5) 0.014 0.0387(7) 0.000 0.000 0.007
Ga1 0.0138(4) 0.0226(4) 0.0405(6) -0.0004(3) -0.0012(3) 0.0070(3)
Cl1 0.0210(9) 0.0317(11) 0.0598(14) 0.0021(9) -0.0039(9) 0.0145(8)
Cl2 0.0221(9) 0.0221(9) 0.0601(14) -0.0065(9) -0.0037(9) 0.0064(8)
Cl3 0.0231(9) 0.0303(10) 0.0408(11) 0.0021(8) 0.0042(8) 0.0115(8)
Cl4 0.0191(9) 0.0257(9) 0.0418(12) -0.0011(8) -0.0016(8) 0.0098(7)
C1 0.063(7) 0.075(8) 0.039(6) 0.004(5) 0.011(5) 0.031(7)
C2 0.095(10) 0.043(6) 0.033(6) 0.011(5) 0.004(6) 0.019(7)
C3 0.030(4) 0.025(4) 0.041(5) -0.001(3) 0.000(4) 0.007(4)
C4 0.046(5) 0.026(4) 0.041(5) 0.000(4) -0.005(4) 0.022(4)

_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 C2 3.278(10) 14 ?
Ba1 C2 3.278(10) 13 ?
Ba1 C2 3.278(10) 15 ?
Ba1 C1 3.291(11) 14 ?
Ba1 C1 3.292(11) 15 ?
Ba1 C1 3.292(11) 13 ?
Ba1 C4 3.302(9) 12_655 ?
Ba1 C4 3.302(9) 11 ?
Ba1 C4 3.302(9) 10_665 ?
Ba1 C3 3.308(9) 12_655 ?
Ba1 C3 3.308(9) 10_665 ?
Ba1 C3 3.308(9) 11 ?
Ba2 Cl4 3.3383(18) 2 ?
Ba2 Cl4 3.3383(18) 11 ?
Ba2 Cl4 3.3384(18) . ?
Ba2 Cl4 3.3384(18) 3 ?
Ba2 Cl4 3.3384(18) 12 ?
Ba2 Cl4 3.3384(18) 10 ?
Ba2 Cl3 3.415(2) 2 ?
Ba2 Cl3 3.415(2) 3 ?
Ba2 Cl3 3.416(2) . ?
Ba2 Cl3 3.416(2) 10 ?
Ba2 Cl3 3.416(2) 11 ?
Ba2 Cl3 3.416(2) 12 ?
Ga1 Cl3 2.154(2) . ?
Ga1 Cl4 2.169(2) . ?
Ga1 Cl2 2.174(2) . ?
Ga1 Cl1 2.175(2) . ?
C1 C2 1.372(17) . ?
C1 C2 1.389(17) 3 ?
C1 Ba1 3.292(11) 13 ?
C2 C1 1.389(17) 2 ?
C2 Ba1 3.278(10) 13 ?
C3 C4 1.381(12) . ?
C3 C4 1.386(12) 3_565 ?
C3 Ba1 3.308(9) 10_665 ?
C4 C3 1.386(12) 2_665 ?
C4 Ba1 3.302(9) 10_665 ?
C1 H1 0.9299 . ?
C2 H2 0.9299 . ?
C3 H3 0.9299 . ?
C4 H4 0.9300 . ?

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
C2 Ba1 C2 42.3(3) 14 13 ?
C2 Ba1 C2 42.3(3) 14 15 ?
C2 Ba1 C2 42.3(3) 13 15 ?
C2 Ba1 C1 24.1(3) 14 14 ?
C2 Ba1 C1 24.4(3) 13 14 ?
C2 Ba1 C1 49.7(3) 15 14 ?
C2 Ba1 C1 24.4(3) 14 15 ?
C2 Ba1 C1 49.7(3) 13 15 ?
C2 Ba1 C1 24.1(3) 15 15 ?
C1 Ba1 C1 43.0(4) 14 15 ?
C2 Ba1 C1 49.7(3) 14 13 ?
C2 Ba1 C1 24.1(3) 13 13 ?
C2 Ba1 C1 24.4(3) 15 13 ?
C1 Ba1 C1 43.0(4) 14 13 ?
C1 Ba1 C1 43.0(4) 15 13 ?
C2 Ba1 C4 132.2(3) 14 12_655 ?
C2 Ba1 C4 145.9(3) 13 12_655 ?
C2 Ba1 C4 167.2(3) 15 12_655 ?
C1 Ba1 C4 132.0(3) 14 12_655 ?
C1 Ba1 C4 145.2(3) 15 12_655 ?
C1 Ba1 C4 167.7(3) 13 12_655 ?
C2 Ba1 C4 167.2(3) 14 11 ?
C2 Ba1 C4 132.2(3) 13 11 ?
C2 Ba1 C4 145.9(3) 15 11 ?
C1 Ba1 C4 145.2(3) 14 11 ?
C1 Ba1 C4 167.7(3) 15 11 ?
C1 Ba1 C4 132.0(3) 13 11 ?
C4 Ba1 C4 42.6(2) 12_655 11 ?
C2 Ba1 C4 145.9(3) 14 10_665 ?
C2 Ba1 C4 167.2(3) 13 10_665 ?
C2 Ba1 C4 132.2(3) 15 10_665 ?
C1 Ba1 C4 167.7(3) 14 10_665 ?
C1 Ba1 C4 132.0(3) 15 10_665 ?
C1 Ba1 C4 145.2(3) 13 10_665 ?
C4 Ba1 C4 42.6(2) 12_655 10_665 ?
C4 Ba1 C4 42.6(2) 11 10_665 ?
C2 Ba1 C3 145.4(3) 14 12_655 ?
C2 Ba1 C3 132.6(3) 13 12_655 ?
C2 Ba1 C3 168.0(3) 15 12_655 ?
C1 Ba1 C3 132.0(3) 14 12_655 ?
C1 Ba1 C3 167.3(3) 15 12_655 ?
C1 Ba1 C3 145.6(3) 13 12_655 ?
C4 Ba1 C3 24.1(2) 12_655 12_655 ?
C4 Ba1 C3 24.2(2) 11 12_655 ?
C4 Ba1 C3 49.5(2) 10_665 12_655 ?
C2 Ba1 C3 132.6(3) 14 10_665 ?
C2 Ba1 C3 168.0(3) 13 10_665 ?
C2 Ba1 C3 145.4(3) 15 10_665 ?
C1 Ba1 C3 145.6(3) 14 10_665 ?
C1 Ba1 C3 132.0(3) 15 10_665 ?
C1 Ba1 C3 167.3(3) 13 10_665 ?
C4 Ba1 C3 24.2(2) 12_655 10_665 ?
C4 Ba1 C3 49.5(2) 11 10_665 ?
C4 Ba1 C3 24.1(2) 10_665 10_665 ?
C3 Ba1 C3 42.4(2) 12_655 10_665 ?
C2 Ba1 C3 168.0(3) 14 11 ?
C2 Ba1 C3 145.4(3) 13 11 ?
C2 Ba1 C3 132.6(3) 15 11 ?
C1 Ba1 C3 167.3(3) 14 11 ?
C1 Ba1 C3 145.6(3) 15 11 ?
C1 Ba1 C3 132.0(3) 13 11 ?
C4 Ba1 C3 49.5(2) 12_655 11 ?
C4 Ba1 C3 24.1(2) 11 11 ?
C4 Ba1 C3 24.2(2) 10_665 11 ?
C3 Ba1 C3 42.4(2) 12_655 11 ?
C3 Ba1 C3 42.4(2) 10_665 11 ?
Cl4 Ba2 Cl4 180.0 2 11 ?
Cl4 Ba2 Cl4 116.55(2) 2 . ?
Cl4 Ba2 Cl4 63.45(2) 11 . ?
Cl4 Ba2 Cl4 116.55(2) 2 3 ?
Cl4 Ba2 Cl4 63.45(2) 11 3 ?
Cl4 Ba2 Cl4 116.55(2) . 3 ?
Cl4 Ba2 Cl4 63.45(2) 2 12 ?
Cl4 Ba2 Cl4 116.55(2) 11 12 ?
Cl4 Ba2 Cl4 63.45(2) . 12 ?
Cl4 Ba2 Cl4 180.00(7) 3 12 ?
Cl4 Ba2 Cl4 63.45(2) 2 10 ?
Cl4 Ba2 Cl4 116.55(2) 11 10 ?
Cl4 Ba2 Cl4 180.0 . 10 ?
Cl4 Ba2 Cl4 63.45(2) 3 10 ?
Cl4 Ba2 Cl4 116.55(2) 12 10 ?
Cl4 Ba2 Cl3 62.64(5) 2 2 ?
Cl4 Ba2 Cl3 117.36(5) 11 2 ?
Cl4 Ba2 Cl3 116.83(5) . 2 ?
Cl4 Ba2 Cl3 116.83(5) 3 2 ?
Cl4 Ba2 Cl3 63.17(5) 12 2 ?
Cl4 Ba2 Cl3 63.17(5) 10 2 ?
Cl4 Ba2 Cl3 116.83(5) 2 3 ?
Cl4 Ba2 Cl3 63.17(5) 11 3 ?
Cl4 Ba2 Cl3 116.82(5) . 3 ?
Cl4 Ba2 Cl3 62.64(5) 3 3 ?
Cl4 Ba2 Cl3 117.36(5) 12 3 ?
Cl4 Ba2 Cl3 63.18(5) 10 3 ?
Cl3 Ba2 Cl3 64.75(5) 2 3 ?
Cl4 Ba2 Cl3 116.82(5) 2 . ?
Cl4 Ba2 Cl3 63.18(5) 11 . ?
Cl4 Ba2 Cl3 62.64(5) . . ?
Cl4 Ba2 Cl3 116.83(5) 3 . ?
Cl4 Ba2 Cl3 63.17(5) 12 . ?
Cl4 Ba2 Cl3 117.36(5) 10 . ?
Cl3 Ba2 Cl3 64.75(5) 2 . ?
Cl3 Ba2 Cl3 64.75(5) 3 . ?
Cl4 Ba2 Cl3 63.18(5) 2 10 ?
Cl4 Ba2 Cl3 116.82(5) 11 10 ?
Cl4 Ba2 Cl3 117.36(5) . 10 ?
Cl4 Ba2 Cl3 63.17(5) 3 10 ?
Cl4 Ba2 Cl3 116.83(5) 12 10 ?
Cl4 Ba2 Cl3 62.64(5) 10 10 ?
Cl3 Ba2 Cl3 115.25(5) 2 10 ?
Cl3 Ba2 Cl3 115.25(5) 3 10 ?
Cl3 Ba2 Cl3 180.0 . 10 ?
Cl4 Ba2 Cl3 117.36(5) 2 11 ?
Cl4 Ba2 Cl3 62.64(5) 11 11 ?
Cl4 Ba2 Cl3 63.17(5) . 11 ?
Cl4 Ba2 Cl3 63.18(5) 3 11 ?
Cl4 Ba2 Cl3 116.82(5) 12 11 ?
Cl4 Ba2 Cl3 116.83(5) 10 11 ?
Cl3 Ba2 Cl3 180.0 2 11 ?
Cl3 Ba2 Cl3 115.25(5) 3 11 ?
Cl3 Ba2 Cl3 115.25(5) . 11 ?
Cl3 Ba2 Cl3 64.75(5) 10 11 ?
Cl4 Ba2 Cl3 63.17(5) 2 12 ?
Cl4 Ba2 Cl3 116.83(5) 11 12 ?
Cl4 Ba2 Cl3 63.18(5) . 12 ?
Cl4 Ba2 Cl3 117.36(5) 3 12 ?
Cl4 Ba2 Cl3 62.64(5) 12 12 ?
Cl4 Ba2 Cl3 116.82(5) 10 12 ?
Cl3 Ba2 Cl3 115.25(5) 2 12 ?
Cl3 Ba2 Cl3 180.0 3 12 ?
Cl3 Ba2 Cl3 115.25(5) . 12 ?
Cl3 Ba2 Cl3 64.75(5) 10 12 ?
Cl3 Ba2 Cl3 64.75(5) 11 12 ?
Cl3 Ga1 Cl4 108.63(8) . . ?
Cl3 Ga1 Cl2 112.79(9) . . ?
Cl4 Ga1 Cl2 109.77(9) . . ?
Cl3 Ga1 Cl1 112.78(9) . . ?
Cl4 Ga1 Cl1 109.82(9) . . ?
Cl2 Ga1 Cl1 102.94(8) . . ?
Ga1 Cl1 Ba1 96.49(7) . . ?
Ga1 Cl2 Ba1 96.52(7) . . ?
Ga1 Cl3 Ba2 93.42(7) . . ?
Ga1 Cl4 Ba2 95.31(7) . . ?
C2 C1 C2 118.0(13) . 3 ?
C2 C1 Ba1 77.4(6) . 13 ?
C2 C1 Ba1 77.2(6) 3 13 ?
C1 C2 C1 122.0(13) . 2 ?
C1 C2 Ba1 78.5(6) . 13 ?
C1 C2 Ba1 78.3(6) 2 13 ?
C4 C3 C4 120.3(8) . 3_565 ?
C4 C3 Ba1 77.7(5) . 10_665 ?
C4 C3 Ba1 77.6(5) 3_565 10_665 ?
C3 C4 C3 119.7(8) . 2_665 ?
C3 C4 Ba1 78.2(5) . 10_665 ?
C3 C4 Ba1 78.1(5) 2_665 10_665 ?
C2 C1 H1 121.0 . . ?
C2 C1 H1 121.0 3 . ?
Ba1 C1 H1 115.1 13 . ?
C1 C2 H2 119.0 . . ?
C1 C2 H2 119.0 2 . ?
Ba1 C2 H2 114.5 13 . ?
C4 C3 H3 119.9 . . ?
C4 C3 H3 119.9 3_565 . ?
Ba1 C3 H3 115.3 10_665 . ?
C3 C4 H4 120.1 . . ?
C3 C4 H4 120.1 2_665 . ?
Ba1 C4 H4 114.2 10_665 . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.721
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.202

_publ_section_references         
;
Mackay, S., Gilmore, C. J., Edwards, C., Stewart, N. & Shankland, K. (1999).
<i>maXus</i> Computer Program for the Solution and Refinement of Crystal
Structures. Bruker Nonius, The Netherlands, MacScience, Japan & The University
of Glasgow.

Johnson, C. K. (1976). <i>ORTEP</i>II. A Fortran Thermal-Ellipsoid Plot
Program. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge,
Tennessee, USA.

Otwinowski, Z. & Minor, W. (1997). In <i>Methods in Enzymology, 276</i>, edited
by C.W. Carter, Jr. & R.M. Sweet pp. 307-326, New York:Academic Press.

Altomare, A., Burla, M. C., Camalli, M., Cascarano, G. L., Giacovazzo, C.,
Guagliardi, A., Moliterni, A. G. G. & Spagna, R. (1999). <i>J. Appl.
Cryst.</i> <b>32</b>, 115--119.

Sheldrick, G. M. (1997). <i>SHELXL97</i>. Program for the Refinement of Crystal
Structures. University of G\"ottingen, Germany.
;

# Attachment '721124.cif'

data_II
_database_code_depnum_ccdc_archive 'CCDC 721124'
#TrackingRef '721124.cif'

_publ_section_exptl_refinement   
;
H atoms were placed at calculated positions and refined riding on the carrier
atom with d(C--H)=0.93\%A and U~iso~(H)=1.2 U~eq~(C). Due to the presence of
large, solvent-accessible voids in the structure, Platon/SQUEEZE was executed.
However, no improved struture model containing solvent molecules could be
obtained. Refinement on solvent-free data didn't improve the result of the
structure refinement either.
;
#Added by publCIF

_exptl_absorpt_process_details   'HABITUS (Herrendorf & B\"arnighausen, 1997)'
#Added by publCIF

_diffrn_radiation_monochromator  ?
#Added by publCIF

_publ_section_related_literature ?

_publ_section_abstract           
;
(type here to add abstract)
;

_audit_update_record             
;
2008-10-06 # Formatted by publCIF
;
_chemical_compound_source        'Local laboratory'
_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_F_000             3720.0
_cell_measurement_temperature    200(2)
_diffrn_ambient_temperature      200(2)
_refine_ls_hydrogen_treatment    constr
_diffrn_measurement_device       'Bruker-Nonius KappaCCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25

loop_
_diffrn_radiation_wavelength
0.71073
_diffrn_radiation_wavelength_id  all

_cell_formula_units_Z            4
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_special_details           
;
?
;
_chemical_formula_weight         1993.54
_diffrn_radiation_type           ' MoK\a'

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

_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_cell_setting           monoclinic
_chemical_formula_moiety         'Ba3 Cl24 Ga6, 4(C6 H6)'
_chemical_formula_sum            'C24 H24 Ba3 Cl24 Ga6'
_chemical_name_systematic        
;
?
;
_cell_length_a                   24.271(3)
_cell_length_b                   14.0021(9)
_cell_length_c                   19.270(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.142(7)
_cell_angle_gamma                90.00
_cell_volume                     6446.5(14)
_diffrn_reflns_number            35612
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.51
_diffrn_reflns_theta_full        27.50
_cell_measurement_reflns_used    99
_cell_measurement_theta_min      5.4
_cell_measurement_theta_max      20.3
_diffrn_measurement_method       '\f & \w'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_T_max  0.794
_exptl_crystal_size_min          0.12
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.19
_exptl_process_absorpt_detail    
;
HABITUS (Herrendorf & B\"arnighausen, 1997)
;

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'
Ga Ga 0.2307 1.6083 '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'

_exptl_absorpt_coefficient_mu    5.28
_reflns_number_total             7365
_reflns_number_gt                4943
_reflns_threshold_expression     I>2/s(I)

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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^)+(0.0436P)^2^+105.1950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7365
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1282
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001

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
Ba2 Ba 0.5000 -0.10587(5) 0.2500 0.02103(15) Uani 1 2 d S . .
Ba1 Ba 0.346910(17) 0.39184(3) 0.34391(2) 0.01991(12) Uani 1 1 d . . .
Ga1 Ga 0.17163(3) 0.39047(7) 0.32389(5) 0.02289(19) Uani 1 1 d . . .
Ga2 Ga 0.42988(4) 0.64888(6) 0.32220(5) 0.0226(2) Uani 1 1 d . . .
Ga3 Ga 0.43174(4) 0.13103(6) 0.33262(5) 0.0269(2) Uani 1 1 d . . .
Cl1 Cl 0.42693(8) 0.09516(14) 0.22168(11) 0.0297(4) Uani 1 1 d . . .
Cl2 Cl 0.22834(8) 0.51178(15) 0.34105(13) 0.0324(5) Uani 1 1 d . . .
Cl3 Cl 0.42809(8) 0.68654(14) 0.21270(11) 0.0267(4) Uani 1 1 d . . .
Cl4 Cl 0.10793(8) 0.39462(15) 0.38914(11) 0.0297(4) Uani 1 1 d . . .
Cl5 Cl 0.13095(7) 0.38739(15) 0.21439(10) 0.0265(4) Uani 1 1 d . . .
Cl6 Cl 0.46695(9) 0.50827(14) 0.34550(13) 0.0321(5) Uani 1 1 d . . .
Cl7 Cl 0.47359(8) 0.75821(14) 0.38922(12) 0.0294(5) Uani 1 1 d . . .
Cl8 Cl 0.46822(10) 0.27253(15) 0.35283(14) 0.0396(6) Uani 1 1 d . . .
Cl9 Cl 0.22824(8) 0.26961(15) 0.34832(13) 0.0323(5) Uani 1 1 d . . .
Cl10 Cl 0.47838(9) 0.01999(15) 0.39386(12) 0.0318(5) Uani 1 1 d . . .
Cl11 Cl 0.34425(8) 0.62754(14) 0.33922(12) 0.0303(5) Uani 1 1 d . . .
Cl12 Cl 0.34764(9) 0.15115(16) 0.35491(14) 0.0389(5) Uani 1 1 d . . .
C1 C 0.2750(4) 0.4372(6) 0.1840(5) 0.031(2) Uani 1 1 d . . .
C2 C 0.3739(4) 0.3384(6) 0.1856(5) 0.032(2) Uani 1 1 d . . .
C3 C 0.2767(4) 0.3404(7) 0.1852(4) 0.033(2) Uani 1 1 d . . .
C4 C 0.3746(4) 0.4366(7) 0.1835(5) 0.033(2) Uani 1 1 d . . .
C5 C 0.3251(4) 0.4850(6) 0.1811(5) 0.034(2) Uani 1 1 d . . .
C6 C 0.3255(4) 0.2885(6) 0.1879(5) 0.034(2) Uani 1 1 d . . .
C7 C 0.0772(4) 0.0948(8) 0.4975(5) 0.045(3) Uani 1 1 d . . .
C8 C 0.1913(5) 0.0963(10) 0.5000(5) 0.053(3) Uani 1 1 d . . .
C9 C 0.1050(5) 0.1806(8) 0.4951(5) 0.048(3) Uani 1 1 d . . .
C10 C 0.1614(5) 0.1809(9) 0.4963(5) 0.050(3) Uani 1 1 d . . .
C11 C 0.1066(5) 0.0108(8) 0.5010(5) 0.051(3) Uani 1 1 d . . .
C12 C 0.1632(6) 0.0118(9) 0.5008(6) 0.058(3) Uani 1 1 d . . .
H1 H 0.2419 0.4705 0.1844 0.038 Uiso 1 1 d R . .
H2 H 0.4069 0.3048 0.1853 0.038 Uiso 1 1 d R . .
H3 H 0.2434 0.3074 0.1846 0.039 Uiso 1 1 d R . .
H4 H 0.4080 0.4694 0.1839 0.040 Uiso 1 1 d R . .
H5 H 0.3248 0.5512 0.1771 0.041 Uiso 1 1 d R . .
H6 H 0.3257 0.2223 0.1918 0.041 Uiso 1 1 d R . .
H7 H 0.0389 0.0946 0.4970 0.054 Uiso 1 1 d R . .
H8 H 0.2297 0.0973 0.5007 0.064 Uiso 1 1 d R . .
H9 H 0.0851 0.2377 0.4919 0.058 Uiso 1 1 d R . .
H10 H 0.1798 0.2389 0.4948 0.060 Uiso 1 1 d R . .
H11 H 0.0879 -0.0469 0.5027 0.061 Uiso 1 1 d R . .
H12 H 0.1831 -0.0453 0.5035 0.070 Uiso 1 1 d R . .

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
Ba2 0.0157(3) 0.0161(3) 0.0314(4) 0.000 0.0046(2) 0.000
Ba1 0.0193(2) 0.0198(2) 0.0205(2) 0.00056(19) 0.00326(16) 0.00008(19)
Ga1 0.0139(4) 0.0244(4) 0.0301(5) 0.0000(4) 0.0031(3) 0.0006(4)
Ga2 0.0210(4) 0.0171(4) 0.0302(5) 0.0024(4) 0.0056(4) -0.0033(3)
Ga3 0.0253(5) 0.0175(4) 0.0386(6) -0.0025(4) 0.0075(4) 0.0055(3)
Cl1 0.0303(10) 0.0236(10) 0.0359(11) -0.0026(8) 0.0079(8) 0.0042(8)
Cl2 0.0220(10) 0.0271(10) 0.0471(14) -0.0059(9) 0.0035(9) -0.0054(8)
Cl3 0.0256(9) 0.0261(10) 0.0295(11) 0.0020(8) 0.0072(8) -0.0018(8)
Cl4 0.0253(9) 0.0312(10) 0.0348(11) 0.0042(9) 0.0116(8) 0.0031(9)
Cl5 0.0208(8) 0.0285(9) 0.0291(10) -0.0006(8) 0.0014(7) -0.0015(8)
Cl6 0.0297(11) 0.0181(9) 0.0490(14) 0.0056(9) 0.0081(9) 0.0013(8)
Cl7 0.0275(10) 0.0236(9) 0.0349(12) -0.0032(8) -0.0005(9) -0.0008(8)
Cl8 0.0393(12) 0.0204(10) 0.0591(16) -0.0070(10) 0.0087(11) -0.0005(9)
Cl9 0.0214(10) 0.0305(11) 0.0452(14) 0.0047(9) 0.0062(9) 0.0075(8)
Cl10 0.0307(11) 0.0267(10) 0.0371(13) 0.0034(9) 0.0033(9) 0.0064(8)
Cl11 0.0241(9) 0.0262(10) 0.0433(13) 0.0011(8) 0.0131(9) -0.0031(8)
Cl12 0.0284(11) 0.0337(11) 0.0578(16) -0.0025(11) 0.0161(10) 0.0075(9)
C1 0.031(5) 0.037(5) 0.023(5) -0.002(4) -0.003(4) 0.007(4)
C2 0.036(5) 0.032(5) 0.030(5) -0.001(4) 0.012(4) 0.012(4)
C3 0.028(4) 0.049(6) 0.019(4) -0.008(4) 0.000(3) -0.009(4)
C4 0.024(4) 0.052(6) 0.026(5) 0.006(4) 0.011(4) -0.005(4)
C5 0.052(6) 0.027(4) 0.024(5) 0.000(4) 0.005(4) 0.000(4)
C6 0.047(6) 0.025(4) 0.028(5) -0.005(4) 0.002(4) 0.000(4)
C7 0.039(5) 0.063(7) 0.029(5) 0.012(5) -0.006(4) -0.006(5)
C8 0.048(6) 0.082(9) 0.031(6) 0.005(6) 0.012(5) 0.007(6)
C9 0.060(7) 0.056(7) 0.025(5) 0.014(5) -0.002(5) 0.010(6)
C10 0.055(7) 0.060(7) 0.034(6) 0.011(5) 0.006(5) -0.016(6)
C11 0.064(7) 0.049(6) 0.033(6) -0.003(5) -0.008(5) -0.016(6)
C12 0.087(9) 0.057(7) 0.028(6) -0.007(5) 0.004(6) 0.020(7)

_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
Ba2 Cl1 3.321(2) . ?
Ba2 Cl1 3.321(2) 2_655 ?
Ba2 Cl5 3.3688(19) 3_545 ?
Ba2 Cl5 3.3689(19) 4_545 ?
Ba2 Cl3 3.401(2) 1_545 ?
Ba2 Cl3 3.401(2) 2_645 ?
Ba2 Cl4 3.402(2) 4_545 ?
Ba2 Cl4 3.403(2) 3_545 ?
Ba2 Cl10 3.403(2) . ?
Ba2 Cl10 3.403(2) 2_655 ?
Ba2 Cl7 3.440(2) 1_545 ?
Ba2 Cl7 3.440(2) 2_645 ?
Ba1 C9 3.277(9) 7_556 ?
Ba1 C10 3.283(10) 7_556 ?
Ba1 C7 3.284(9) 7_556 ?
Ba1 C6 3.294(9) . ?
Ba1 C11 3.298(10) 7_556 ?
Ba1 Cl11 3.302(2) . ?
Ba1 C8 3.303(10) 7_556 ?
Ba1 C3 3.307(8) . ?
Ba1 C2 3.317(9) . ?
Ba1 Cl2 3.324(2) . ?
Ba1 C1 3.326(8) . ?
Ba1 C12 3.331(11) 7_556 ?
Ga1 Cl4 2.158(2) . ?
Ga1 Cl5 2.167(2) . ?
Ga1 Cl2 2.175(2) . ?
Ga1 Cl9 2.178(2) . ?
Ga2 Cl7 2.157(2) . ?
Ga2 Cl3 2.168(2) . ?
Ga2 Cl6 2.178(2) . ?
Ga2 Cl11 2.181(2) . ?
Ga3 Cl10 2.150(2) . ?
Ga3 Cl12 2.177(2) . ?
Ga3 Cl8 2.177(2) . ?
Ga3 Cl1 2.179(2) . ?
Cl3 Ba2 3.401(2) 1_565 ?
Cl4 Ba2 3.403(2) 3_455 ?
Cl5 Ba2 3.3689(19) 3_455 ?
Cl7 Ba2 3.440(2) 1_565 ?
C1 C3 1.356(12) . ?
C1 C5 1.398(13) . ?
C2 C6 1.374(13) . ?
C2 C4 1.376(12) . ?
C3 C6 1.384(13) . ?
C4 C5 1.374(13) . ?
C7 C11 1.372(16) . ?
C7 C9 1.381(15) . ?
C7 Ba1 3.284(9) 7_556 ?
C8 C12 1.367(17) . ?
C8 C10 1.384(16) . ?
C8 Ba1 3.303(10) 7_556 ?
C9 C10 1.366(15) . ?
C9 Ba1 3.277(9) 7_556 ?
C10 Ba1 3.283(10) 7_556 ?
C11 C12 1.375(17) . ?
C11 Ba1 3.298(10) 7_556 ?
C12 Ba1 3.331(11) 7_556 ?
C1 H1 0.9302 . ?
C2 H2 0.9301 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9299 . ?
C7 H7 0.9301 . ?
C8 H8 0.9301 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11 0.9299 . ?
C12 H12 0.9300 . ?

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
Cl1 Ba2 Cl1 64.07(7) . 2_655 ?
Cl1 Ba2 Cl5 119.08(5) . 3_545 ?
Cl1 Ba2 Cl5 63.99(5) 2_655 3_545 ?
Cl1 Ba2 Cl5 63.99(5) . 4_545 ?
Cl1 Ba2 Cl5 119.08(5) 2_655 4_545 ?
Cl5 Ba2 Cl5 176.79(7) 3_545 4_545 ?
Cl1 Ba2 Cl3 116.77(5) . 1_545 ?
Cl1 Ba2 Cl3 176.84(5) 2_655 1_545 ?
Cl5 Ba2 Cl3 113.60(5) 3_545 1_545 ?
Cl5 Ba2 Cl3 63.37(5) 4_545 1_545 ?
Cl1 Ba2 Cl3 176.84(5) . 2_645 ?
Cl1 Ba2 Cl3 116.76(5) 2_655 2_645 ?
Cl5 Ba2 Cl3 63.36(5) 3_545 2_645 ?
Cl5 Ba2 Cl3 113.60(5) 4_545 2_645 ?
Cl3 Ba2 Cl3 62.58(7) 1_545 2_645 ?
Cl1 Ba2 Cl4 63.51(5) . 4_545 ?
Cl1 Ba2 Cl4 116.27(5) 2_655 4_545 ?
Cl5 Ba2 Cl4 117.55(5) 3_545 4_545 ?
Cl5 Ba2 Cl4 62.45(5) 4_545 4_545 ?
Cl3 Ba2 Cl4 62.62(5) 1_545 4_545 ?
Cl3 Ba2 Cl4 117.61(5) 2_645 4_545 ?
Cl1 Ba2 Cl4 116.27(5) . 3_545 ?
Cl1 Ba2 Cl4 63.51(5) 2_655 3_545 ?
Cl5 Ba2 Cl4 62.45(5) 3_545 3_545 ?
Cl5 Ba2 Cl4 117.55(5) 4_545 3_545 ?
Cl3 Ba2 Cl4 117.61(5) 1_545 3_545 ?
Cl3 Ba2 Cl4 62.61(5) 2_645 3_545 ?
Cl4 Ba2 Cl4 179.76(8) 4_545 3_545 ?
Cl1 Ba2 Cl10 62.63(5) . . ?
Cl1 Ba2 Cl10 65.26(5) 2_655 . ?
Cl5 Ba2 Cl10 117.83(5) 3_545 . ?
Cl5 Ba2 Cl10 64.04(5) 4_545 . ?
Cl3 Ba2 Cl10 117.89(5) 1_545 . ?
Cl3 Ba2 Cl10 114.67(5) 2_645 . ?
Cl4 Ba2 Cl10 115.67(5) 4_545 . ?
Cl4 Ba2 Cl10 64.20(5) 3_545 . ?
Cl1 Ba2 Cl10 65.26(5) . 2_655 ?
Cl1 Ba2 Cl10 62.64(5) 2_655 2_655 ?
Cl5 Ba2 Cl10 64.04(5) 3_545 2_655 ?
Cl5 Ba2 Cl10 117.83(5) 4_545 2_655 ?
Cl3 Ba2 Cl10 114.67(5) 1_545 2_655 ?
Cl3 Ba2 Cl10 117.89(5) 2_645 2_655 ?
Cl4 Ba2 Cl10 64.20(5) 4_545 2_655 ?
Cl4 Ba2 Cl10 115.67(5) 3_545 2_655 ?
Cl10 Ba2 Cl10 117.61(7) . 2_655 ?
Cl1 Ba2 Cl7 115.45(5) . 1_545 ?
Cl1 Ba2 Cl7 120.54(5) 2_655 1_545 ?
Cl5 Ba2 Cl7 117.09(5) 3_545 1_545 ?
Cl5 Ba2 Cl7 60.90(5) 4_545 1_545 ?
Cl3 Ba2 Cl7 62.16(5) 1_545 1_545 ?
Cl3 Ba2 Cl7 61.42(5) 2_645 1_545 ?
Cl4 Ba2 Cl7 113.10(5) 4_545 1_545 ?
Cl4 Ba2 Cl7 67.04(5) 3_545 1_545 ?
Cl10 Ba2 Cl7 64.82(5) . 1_545 ?
Cl10 Ba2 Cl7 176.81(5) 2_655 1_545 ?
Cl1 Ba2 Cl7 120.54(5) . 2_645 ?
Cl1 Ba2 Cl7 115.45(5) 2_655 2_645 ?
Cl5 Ba2 Cl7 60.90(5) 3_545 2_645 ?
Cl5 Ba2 Cl7 117.09(5) 4_545 2_645 ?
Cl3 Ba2 Cl7 61.42(5) 1_545 2_645 ?
Cl3 Ba2 Cl7 62.16(5) 2_645 2_645 ?
Cl4 Ba2 Cl7 67.04(5) 4_545 2_645 ?
Cl4 Ba2 Cl7 113.10(5) 3_545 2_645 ?
Cl10 Ba2 Cl7 176.81(5) . 2_645 ?
Cl10 Ba2 Cl7 64.82(5) 2_655 2_645 ?
Cl7 Ba2 Cl7 112.83(7) 1_545 2_645 ?
C9 Ba1 C10 24.0(3) 7_556 7_556 ?
C9 Ba1 C7 24.3(3) 7_556 7_556 ?
C10 Ba1 C7 42.4(3) 7_556 7_556 ?
C9 Ba1 C6 134.5(3) 7_556 . ?
C10 Ba1 C6 133.9(3) 7_556 . ?
C7 Ba1 C6 147.9(3) 7_556 . ?
C9 Ba1 C11 42.4(3) 7_556 7_556 ?
C10 Ba1 C11 49.1(3) 7_556 7_556 ?
C7 Ba1 C11 24.1(3) 7_556 7_556 ?
C6 Ba1 C11 169.2(3) . 7_556 ?
C9 Ba1 Cl11 109.7(2) 7_556 . ?
C10 Ba1 Cl11 109.4(2) 7_556 . ?
C7 Ba1 Cl11 88.5(2) 7_556 . ?
C6 Ba1 Cl11 114.52(17) . . ?
C11 Ba1 Cl11 67.3(2) 7_556 . ?
C9 Ba1 C8 42.6(3) 7_556 7_556 ?
C10 Ba1 C8 24.3(3) 7_556 7_556 ?
C7 Ba1 C8 49.5(3) 7_556 7_556 ?
C6 Ba1 C8 145.9(3) . 7_556 ?
C11 Ba1 C8 42.3(3) 7_556 7_556 ?
Cl11 Ba1 C8 88.1(2) . 7_556 ?
C9 Ba1 C3 147.9(3) 7_556 . ?
C10 Ba1 C3 133.9(3) 7_556 . ?
C7 Ba1 C3 170.4(3) 7_556 . ?
C6 Ba1 C3 24.2(2) . . ?
C11 Ba1 C3 165.1(3) 7_556 . ?
Cl11 Ba1 C3 100.83(18) . . ?
C8 Ba1 C3 132.2(3) 7_556 . ?
C9 Ba1 C2 134.9(3) 7_556 . ?
C10 Ba1 C2 147.9(3) 7_556 . ?
C7 Ba1 C2 134.4(3) 7_556 . ?
C6 Ba1 C2 24.0(2) . . ?
C11 Ba1 C2 146.7(3) 7_556 . ?
Cl11 Ba1 C2 101.92(16) . . ?
C8 Ba1 C2 168.9(3) 7_556 . ?
C3 Ba1 C2 41.7(2) . . ?
C9 Ba1 Cl2 109.6(2) 7_556 . ?
C10 Ba1 Cl2 88.6(2) 7_556 . ?
C7 Ba1 Cl2 109.2(2) 7_556 . ?
C6 Ba1 Cl2 102.13(17) . . ?
C11 Ba1 Cl2 87.9(2) 7_556 . ?
Cl11 Ba1 Cl2 58.79(5) . . ?
C8 Ba1 Cl2 67.0(2) 7_556 . ?
C3 Ba1 Cl2 77.94(17) . . ?
C2 Ba1 Cl2 114.18(16) . . ?
C9 Ba1 C1 168.0(3) 7_556 . ?
C10 Ba1 C1 145.1(3) 7_556 . ?
C7 Ba1 C1 165.6(3) 7_556 . ?
C6 Ba1 C1 42.7(2) . . ?
C11 Ba1 C1 143.2(3) 7_556 . ?
Cl11 Ba1 C1 77.23(16) . . ?
C8 Ba1 C1 130.4(3) 7_556 . ?
C3 Ba1 C1 23.6(2) . . ?
C2 Ba1 C1 49.3(2) . . ?
Cl2 Ba1 C1 64.92(17) . . ?
C9 Ba1 C12 49.1(3) 7_556 7_556 ?
C10 Ba1 C12 42.0(3) 7_556 7_556 ?
C7 Ba1 C12 42.2(3) 7_556 7_556 ?
C6 Ba1 C12 166.7(3) . 7_556 ?
C11 Ba1 C12 23.9(3) 7_556 7_556 ?
Cl11 Ba1 C12 67.4(2) . 7_556 ?
C8 Ba1 C12 23.8(3) 7_556 7_556 ?
C3 Ba1 C12 144.2(3) . 7_556 ?
C2 Ba1 C12 167.3(3) . 7_556 ?
Cl2 Ba1 C12 67.0(2) . 7_556 ?
C1 Ba1 C12 130.2(3) . 7_556 ?
Cl4 Ga1 Cl5 108.51(8) . . ?
Cl4 Ga1 Cl2 112.93(9) . . ?
Cl5 Ga1 Cl2 109.35(9) . . ?
Cl4 Ga1 Cl9 112.59(9) . . ?
Cl5 Ga1 Cl9 110.91(9) . . ?
Cl2 Ga1 Cl9 102.45(8) . . ?
Cl7 Ga2 Cl3 109.48(9) . . ?
Cl7 Ga2 Cl6 112.10(9) . . ?
Cl3 Ga2 Cl6 110.93(9) . . ?
Cl7 Ga2 Cl11 112.86(9) . . ?
Cl3 Ga2 Cl11 108.86(9) . . ?
Cl6 Ga2 Cl11 102.42(8) . . ?
Cl10 Ga3 Cl12 114.00(10) . . ?
Cl10 Ga3 Cl8 113.69(9) . . ?
Cl12 Ga3 Cl8 102.29(9) . . ?
Cl10 Ga3 Cl1 107.70(9) . . ?
Cl12 Ga3 Cl1 109.47(10) . . ?
Cl8 Ga3 Cl1 109.58(10) . . ?
Ga3 Cl1 Ba2 95.70(7) . . ?
Ga1 Cl2 Ba1 97.52(7) . . ?
Ga2 Cl3 Ba2 94.62(7) . 1_565 ?
Ga1 Cl4 Ba2 94.13(7) . 3_455 ?
Ga1 Cl5 Ba2 94.91(7) . 3_455 ?
Ga2 Cl6 Ba1 96.40(7) . . ?
Ga2 Cl7 Ba2 93.74(8) . 1_565 ?
Ga3 Cl8 Ba1 96.79(8) . . ?
Ga1 Cl9 Ba1 96.29(7) . . ?
Ga3 Cl10 Ba2 93.97(8) . . ?
Ga2 Cl11 Ba1 97.27(7) . . ?
Ga3 Cl12 Ba1 96.40(8) . . ?
C3 C1 C5 117.0(9) . . ?
C3 C1 Ba1 77.4(5) . . ?
C5 C1 Ba1 79.0(5) . . ?
C6 C2 C4 121.6(9) . . ?
C6 C2 Ba1 77.1(5) . . ?
C4 C2 Ba1 78.9(5) . . ?
C1 C3 C6 123.4(9) . . ?
C1 C3 Ba1 79.0(5) . . ?
C6 C3 Ba1 77.4(5) . . ?
C5 C4 C2 118.6(9) . . ?
C5 C4 Ba1 78.8(5) . . ?
C2 C4 Ba1 77.3(5) . . ?
C4 C5 C1 121.7(8) . . ?
C4 C5 Ba1 77.5(5) . . ?
C1 C5 Ba1 76.9(5) . . ?
C2 C6 C3 117.6(8) . . ?
C2 C6 Ba1 78.9(5) . . ?
C3 C6 Ba1 78.4(5) . . ?
C11 C7 C9 119.7(10) . . ?
C11 C7 Ba1 78.5(5) . 7_556 ?
C9 C7 Ba1 77.6(5) . 7_556 ?
C12 C8 C10 119.0(11) . . ?
C12 C8 Ba1 79.3(7) . 7_556 ?
C10 C8 Ba1 77.0(6) . 7_556 ?
C10 C9 C7 119.6(11) . . ?
C10 C9 Ba1 78.2(6) . 7_556 ?
C7 C9 Ba1 78.1(5) . 7_556 ?
C9 C10 C8 120.9(11) . . ?
C9 C10 Ba1 77.8(6) . 7_556 ?
C8 C10 Ba1 78.7(6) . 7_556 ?
C7 C11 C12 120.2(11) . . ?
C7 C11 Ba1 77.4(6) . 7_556 ?
C12 C11 Ba1 79.4(6) . 7_556 ?
C8 C12 C11 120.5(11) . . ?
C8 C12 Ba1 77.0(6) . 7_556 ?
C11 C12 Ba1 76.7(7) . 7_556 ?
C3 C1 H1 121.7 . . ?
C5 C1 H1 121.3 . . ?
Ba1 C1 H1 113.6 . . ?
C6 C2 H2 119.0 . . ?
C4 C2 H2 119.4 . . ?
Ba1 C2 H2 115.5 . . ?
C1 C3 H3 118.2 . . ?
C6 C3 H3 118.5 . . ?
Ba1 C3 H3 115.2 . . ?
C5 C4 H4 120.8 . . ?
C2 C4 H4 120.6 . . ?
Ba1 C4 H4 113.7 . . ?
C4 C5 H5 119.2 . . ?
C1 C5 H5 119.0 . . ?
Ba1 C5 H5 117.6 . . ?
C2 C6 H6 121.2 . . ?
C3 C6 H6 121.2 . . ?
Ba1 C6 H6 111.5 . . ?
C11 C7 H7 120.6 . . ?
C9 C7 H7 119.7 . . ?
Ba1 C7 H7 113.9 7_556 . ?
C12 C8 H8 120.8 . . ?
C10 C8 H8 120.2 . . ?
Ba1 C8 H8 115.3 7_556 . ?
C10 C9 H9 120.4 . . ?
C7 C9 H9 119.9 . . ?
Ba1 C9 H9 115.1 7_556 . ?
C9 C10 H10 119.2 . . ?
C8 C10 H10 119.9 . . ?
Ba1 C10 H10 114.1 7_556 . ?
C7 C11 H11 119.6 . . ?
C12 C11 H11 120.2 . . ?
Ba1 C11 H11 114.7 7_556 . ?
C8 C12 H12 119.4 . . ?
C11 C12 H12 120.0 . . ?
Ba1 C12 H12 114.7 7_556 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.208

_publ_section_references         
;
Herrendorf, W. & B\"arnighausen, H. (1997). <i>HABITUS</i>, University of
Karlsruhe, Germany.
;