#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001522.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001522
loop_
_publ_author_name
'Deacon, Glen B.'
'Junk, Peter C.'
'Moxey, Graeme J.'
'Guino-o, Marites'
'Ruhlandt-Senge, Karin'
_publ_section_title
;
 Metal based synthetic routes to heavy alkaline earth aryloxo complexes
 involving ligands of moderate steric bulk
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4878
_journal_page_last               4887
_journal_paper_doi               10.1039/b903056e
_journal_year                    2009
_chemical_formula_moiety         'C78 Ba3 D114 O12'
_chemical_formula_sum            'C78 Ba3 D114 O12'
_chemical_formula_weight         1770.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.9290(10)
_cell_angle_beta                 97.9730(10)
_cell_angle_gamma                97.9770(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9104(2)
_cell_length_b                   12.2311(2)
_cell_length_c                   14.5434(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1932.73(6)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15097
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.8341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.063
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0177P)²+1.2630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                7812
_reflns_number_total             8785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
_cod_data_source_block           c:\tric
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.5000 0.0000 0.5000 0.01389(4) Uani 1 2 d S . .
O1 O 0.36838(11) 0.17224(11) 0.51702(9) 0.0219(3) Uani 1 1 d . . .
C1 C 0.33040(16) 0.24530(15) 0.59182(12) 0.0171(3) Uani 1 1 d . . .
Ba2 Ba 0.322110(9) 0.110670(9) 0.328540(7) 0.01641(3) Uani 1 1 d . . .
O2 O 0.54046(11) 0.10455(12) 0.37212(10) 0.0222(3) Uani 1 1 d . . .
C2 C 0.21219(16) 0.22978(16) 0.59655(13) 0.0201(4) Uani 1 1 d . . .
O3 O 0.31232(11) -0.08989(11) 0.35137(9) 0.0210(3) Uani 1 1 d . . .
C3 C 0.17558(18) 0.30304(17) 0.67818(15) 0.0257(4) Uani 1 1 d . . .
D1 D 0.0956 0.2912 0.6804 0.031 Uiso 1 1 calc R . .
O4 O 0.21296(13) 0.29980(12) 0.35708(11) 0.0290(3) Uani 1 1 d . . .
C4 C 0.2525(2) 0.39298(17) 0.75665(15) 0.0292(5) Uani 1 1 d . . .
O5 O 0.34255(13) 0.15024(13) 0.14973(10) 0.0310(3) Uani 1 1 d . . .
C5 C 0.36788(19) 0.41030(17) 0.74995(14) 0.0268(4) Uani 1 1 d . . .
D2 D 0.4214 0.4728 0.8022 0.032 Uiso 1 1 calc R . .
O6 O 0.09855(11) 0.00342(12) 0.22640(10) 0.0253(3) Uani 1 1 d . . .
C6 C 0.40836(17) 0.33950(16) 0.66948(13) 0.0211(4) Uani 1 1 d . . .
C7 C 0.12757(17) 0.13122(18) 0.51325(15) 0.0283(4) Uani 1 1 d . . .
D3 D 0.1171 0.1519 0.4536 0.043 Uiso 1 1 calc R . .
D4 D 0.0531 0.1199 0.5336 0.043 Uiso 1 1 calc R . .
D5 D 0.1574 0.0576 0.4983 0.043 Uiso 1 1 calc R . .
C8 C 0.2131(3) 0.4674(2) 0.8484(2) 0.0501(7) Uani 1 1 d . . .
D6 D 0.2670 0.5440 0.8805 0.075 Uiso 1 1 calc R . .
D7 D 0.2113 0.4258 0.8953 0.075 Uiso 1 1 calc R . .
D8 D 0.1355 0.4804 0.8289 0.075 Uiso 1 1 calc R . .
C9 C 0.53422(18) 0.3604(2) 0.66478(16) 0.0320(5) Uani 1 1 d . . .
D9 D 0.5765 0.4286 0.7237 0.048 Uiso 1 1 calc R . .
D10 D 0.5432 0.3766 0.6044 0.048 Uiso 1 1 calc R . .
D11 D 0.5652 0.2898 0.6631 0.048 Uiso 1 1 calc R . .
C10 C 0.61037(14) 0.13184(16) 0.31640(12) 0.0170(3) Uani 1 1 d . . .
C11 C 0.62502(15) 0.24459(16) 0.30800(13) 0.0194(4) Uani 1 1 d . . .
C12 C 0.69672(16) 0.26938(18) 0.24674(14) 0.0240(4) Uani 1 1 d . . .
D12 D 0.7069 0.3459 0.2426 0.029 Uiso 1 1 calc R . .
C13 C 0.75383(17) 0.18626(19) 0.19152(15) 0.0268(4) Uani 1 1 d . . .
C14 C 0.74083(17) 0.07691(19) 0.20237(14) 0.0261(4) Uani 1 1 d . . .
D13 D 0.7805 0.0194 0.1663 0.031 Uiso 1 1 calc R . .
C15 C 0.67224(16) 0.04855(17) 0.26386(14) 0.0216(4) Uani 1 1 d . . .
C16 C 0.56312(18) 0.33677(17) 0.36513(15) 0.0275(4) Uani 1 1 d . . .
D14 D 0.4829 0.3206 0.3295 0.041 Uiso 1 1 calc R . .
D15 D 0.6022 0.4156 0.3713 0.041 Uiso 1 1 calc R . .
D16 D 0.5639 0.3341 0.4318 0.041 Uiso 1 1 calc R . .
C17 C 0.8280(2) 0.2132(2) 0.12269(18) 0.0396(6) Uani 1 1 d . . .
D17 D 0.8472 0.1397 0.0803 0.059 Uiso 1 1 calc R . .
D18 D 0.8993 0.2695 0.1624 0.059 Uiso 1 1 calc R . .
D19 D 0.7854 0.2480 0.0807 0.059 Uiso 1 1 calc R . .
C18 C 0.66553(19) -0.06750(19) 0.27887(17) 0.0322(5) Uani 1 1 d . . .
D20 D 0.7026 -0.0531 0.3476 0.048 Uiso 1 1 calc R . .
D21 D 0.7053 -0.1189 0.2323 0.048 Uiso 1 1 calc R . .
D22 D 0.5842 -0.1062 0.2665 0.048 Uiso 1 1 calc R . .
C19 C 0.25661(15) -0.19822(15) 0.29083(13) 0.0172(3) Uani 1 1 d . . .
C20 C 0.26224(15) -0.24135(16) 0.18841(13) 0.0191(4) Uani 1 1 d . . .
C21 C 0.20669(16) -0.35595(16) 0.12730(13) 0.0214(4) Uani 1 1 d . . .
D23 D 0.2127 -0.3838 0.0590 0.026 Uiso 1 1 calc R . .
C22 C 0.14257(16) -0.43138(16) 0.16242(14) 0.0209(4) Uani 1 1 d . . .
C23 C 0.13554(16) -0.38739(16) 0.26289(13) 0.0199(4) Uani 1 1 d . . .
D24 D 0.0909 -0.4368 0.2883 0.024 Uiso 1 1 calc R . .
C24 C 0.19141(15) -0.27374(15) 0.32737(13) 0.0180(3) Uani 1 1 d . . .
C25 C 0.33042(18) -0.16219(18) 0.14720(14) 0.0268(4) Uani 1 1 d . . .
D25 D 0.2843 -0.1064 0.1349 0.040 Uiso 1 1 calc R . .
D26 D 0.3493 -0.2108 0.0845 0.040 Uiso 1 1 calc R . .
D27 D 0.4021 -0.1179 0.1955 0.040 Uiso 1 1 calc R . .
C26 C 0.08406(18) -0.55592(16) 0.09405(14) 0.0286(4) Uani 1 1 d . . .
D28 D 0.1319 -0.5877 0.0455 0.043 Uiso 1 1 calc R . .
D29 D 0.0082 -0.5547 0.0587 0.043 Uiso 1 1 calc R . .
D30 D 0.0741 -0.6062 0.1335 0.043 Uiso 1 1 calc R . .
C27 C 0.18684(18) -0.23082(17) 0.43666(14) 0.0255(4) Uani 1 1 d . . .
D31 D 0.2617 -0.2289 0.4756 0.038 Uiso 1 1 calc R . .
D32 D 0.1262 -0.2848 0.4480 0.038 Uiso 1 1 calc R . .
D33 D 0.1697 -0.1509 0.4575 0.038 Uiso 1 1 calc R . .
C28 C 0.0949(2) 0.3051(2) 0.32508(17) 0.0366(5) Uani 1 1 d . . .
D34 D 0.0450 0.2251 0.3004 0.044 Uiso 1 1 calc R . .
D35 D 0.0884 0.3369 0.2709 0.044 Uiso 1 1 calc R . .
C29 C 0.0598(2) 0.3870(2) 0.41623(19) 0.0409(6) Uani 1 1 d . . .
D36 D 0.0139 0.3407 0.4473 0.049 Uiso 1 1 calc R . .
D37 D 0.0133 0.4403 0.3981 0.049 Uiso 1 1 calc R . .
C30 C 0.1730(2) 0.4576(2) 0.48676(17) 0.0361(5) Uani 1 1 d . . .
D38 D 0.1774 0.5438 0.5037 0.043 Uiso 1 1 calc R . .
D39 D 0.1813 0.4410 0.5492 0.043 Uiso 1 1 calc R . .
C31 C 0.2654(2) 0.41589(19) 0.42950(18) 0.0362(5) Uani 1 1 d . . .
D40 D 0.2905 0.4706 0.3960 0.043 Uiso 1 1 calc R . .
D41 D 0.3336 0.4120 0.4749 0.043 Uiso 1 1 calc R . .
C32 C 0.3122(3) 0.2534(3) 0.1343(2) 0.0490(6) Uani 1 1 d . . .
D42 D 0.3540 0.3264 0.1905 0.059 Uiso 1 1 calc R . .
D43 D 0.2280 0.2503 0.1297 0.059 Uiso 1 1 calc R . .
C33 C 0.3458(3) 0.2530(3) 0.0389(2) 0.0559(7) Uani 1 1 d . . .
D44 D 0.3701 0.3349 0.0413 0.067 Uiso 1 1 calc R . .
D45 D 0.2812 0.2100 -0.0187 0.067 Uiso 1 1 calc R . .
C34 C 0.4466(2) 0.1885(3) 0.0332(2) 0.0473(6) Uani 1 1 d . . .
D46 D 0.4538 0.1489 -0.0368 0.057 Uiso 1 1 calc R . .
D47 D 0.5203 0.2439 0.0712 0.057 Uiso 1 1 calc R . .
C35 C 0.41438(19) 0.0987(2) 0.08000(15) 0.0333(5) Uani 1 1 d . . .
D48 D 0.3711 0.0226 0.0284 0.040 Uiso 1 1 calc R . .
D49 D 0.4846 0.0841 0.1154 0.040 Uiso 1 1 calc R . .
C36 C 0.05370(18) -0.01518(18) 0.12439(15) 0.0293(4) Uani 1 1 d . . .
D50 D 0.1165 0.0054 0.0916 0.035 Uiso 1 1 calc R . .
D51 D -0.0050 0.0337 0.1200 0.035 Uiso 1 1 calc R . .
C37 C -0.0001(2) -0.1456(2) 0.07637(16) 0.0385(6) Uani 1 1 d . . .
D52 D 0.0563 -0.1918 0.0464 0.046 Uiso 1 1 calc R . .
D53 D -0.0686 -0.1596 0.0237 0.046 Uiso 1 1 calc R . .
C38 C -0.03484(17) -0.18033(17) 0.16112(14) 0.0257(4) Uani 1 1 d . . .
D54 D -0.0024 -0.2494 0.1648 0.031 Uiso 1 1 calc R . .
D55 D -0.1201 -0.2003 0.1520 0.031 Uiso 1 1 calc R . .
C39 C 0.01616(17) -0.07040(17) 0.25491(14) 0.0255(4) Uani 1 1 d . . .
D56 D -0.0453 -0.0281 0.2790 0.031 Uiso 1 1 calc R . .
D57 D 0.0548 -0.0929 0.3087 0.031 Uiso 1 1 calc R . .
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'
D D 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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ba1 O2 180.0 . 2_656 ?
O2 Ba1 O3 75.21(4) . . ?
O2 Ba1 O3 104.79(4) 2_656 . ?
O2 Ba1 O3 104.79(4) . 2_656 ?
O2 Ba1 O3 75.21(4) 2_656 2_656 ?
O3 Ba1 O3 180.00(5) . 2_656 ?
O2 Ba1 O1 109.32(4) . 2_656 ?
O2 Ba1 O1 70.68(4) 2_656 2_656 ?
O3 Ba1 O1 108.19(4) . 2_656 ?
O3 Ba1 O1 71.81(4) 2_656 2_656 ?
O2 Ba1 O1 70.68(4) . . ?
O2 Ba1 O1 109.32(4) 2_656 . ?
O3 Ba1 O1 71.81(4) . . ?
O3 Ba1 O1 108.19(4) 2_656 . ?
O1 Ba1 O1 180.0 2_656 . ?
O2 Ba1 Ba2 43.83(3) . . ?
O2 Ba1 Ba2 136.17(3) 2_656 . ?
O3 Ba1 Ba2 43.14(3) . . ?
O3 Ba1 Ba2 136.86(3) 2_656 . ?
O1 Ba1 Ba2 137.60(3) 2_656 . ?
O1 Ba1 Ba2 42.40(3) . . ?
O2 Ba1 Ba2 136.17(3) . 2_656 ?
O2 Ba1 Ba2 43.83(3) 2_656 2_656 ?
O3 Ba1 Ba2 136.86(3) . 2_656 ?
O3 Ba1 Ba2 43.14(3) 2_656 2_656 ?
O1 Ba1 Ba2 42.40(3) 2_656 2_656 ?
O1 Ba1 Ba2 137.60(3) . 2_656 ?
Ba2 Ba1 Ba2 180.0 . 2_656 ?
C1 O1 Ba2 134.27(11) . . ?
C1 O1 Ba1 134.64(11) . . ?
Ba2 O1 Ba1 90.42(4) . . ?
O1 C1 C2 121.18(16) . . ?
O1 C1 C6 120.56(16) . . ?
C2 C1 C6 118.26(16) . . ?
O1 Ba2 O3 77.41(4) . . ?
O1 Ba2 O2 74.96(4) . . ?
O3 Ba2 O2 77.93(4) . . ?
O1 Ba2 O4 87.39(4) . . ?
O3 Ba2 O4 142.88(4) . . ?
O2 Ba2 O4 130.63(4) . . ?
O1 Ba2 O6 119.17(4) . . ?
O3 Ba2 O6 81.00(4) . . ?
O2 Ba2 O6 151.17(4) . . ?
O4 Ba2 O6 77.27(4) . . ?
O1 Ba2 O5 152.15(4) . . ?
O3 Ba2 O5 125.76(4) . . ?
O2 Ba2 O5 93.70(4) . . ?
O4 Ba2 O5 80.91(4) . . ?
O6 Ba2 O5 82.85(4) . . ?
O1 Ba2 Ba1 47.18(3) . . ?
O3 Ba2 Ba1 45.59(3) . . ?
O2 Ba2 Ba1 44.74(3) . . ?
O4 Ba2 Ba1 134.31(3) . . ?
O6 Ba2 Ba1 124.57(3) . . ?
O5 Ba2 Ba1 135.73(3) . . ?
C10 O2 Ba2 118.36(10) . . ?
C10 O2 Ba1 148.63(11) . . ?
Ba2 O2 Ba1 91.43(4) . . ?
C3 C2 C1 120.08(17) . . ?
C3 C2 C7 120.98(18) . . ?
C1 C2 C7 118.92(16) . . ?
C19 O3 Ba2 130.36(10) . . ?
C19 O3 Ba1 135.51(11) . . ?
Ba2 O3 Ba1 91.27(4) . . ?
C4 C3 C2 121.89(18) . . ?
C28 O4 C31 105.67(16) . . ?
C28 O4 Ba2 131.29(12) . . ?
C31 O4 Ba2 121.91(13) . . ?
C5 C4 C3 117.72(17) . . ?
C5 C4 C8 120.7(2) . . ?
C3 C4 C8 121.6(2) . . ?
C32 O5 C35 109.41(17) . . ?
C32 O5 Ba2 121.27(13) . . ?
C35 O5 Ba2 126.54(12) . . ?
C4 C5 C6 122.36(19) . . ?
C36 O6 C39 106.30(14) . . ?
C36 O6 Ba2 125.66(11) . . ?
C39 O6 Ba2 126.22(11) . . ?
C5 C6 C1 119.61(18) . . ?
C5 C6 C9 120.98(18) . . ?
C1 C6 C9 119.40(16) . . ?
O2 C10 C15 120.58(16) . . ?
O2 C10 C11 121.01(16) . . ?
C15 C10 C11 118.41(16) . . ?
C12 C11 C10 119.60(17) . . ?
C12 C11 C16 120.49(17) . . ?
C10 C11 C16 119.92(16) . . ?
C13 C12 C11 122.31(18) . . ?
C12 C13 C14 117.42(17) . . ?
C12 C13 C17 121.61(19) . . ?
C14 C13 C17 120.97(19) . . ?
C15 C14 C13 122.52(18) . . ?
C14 C15 C10 119.65(17) . . ?
C14 C15 C18 121.29(18) . . ?
C10 C15 C18 119.02(16) . . ?
O3 C19 C24 120.79(15) . . ?
O3 C19 C20 121.00(16) . . ?
C24 C19 C20 118.21(16) . . ?
C21 C20 C19 120.08(16) . . ?
C21 C20 C25 120.59(16) . . ?
C19 C20 C25 119.32(16) . . ?
C20 C21 C22 122.28(17) . . ?
C21 C22 C23 117.26(16) . . ?
C21 C22 C26 120.89(17) . . ?
C23 C22 C26 121.84(17) . . ?
C24 C23 C22 122.46(17) . . ?
C23 C24 C19 119.69(16) . . ?
C23 C24 C27 121.20(16) . . ?
C19 C24 C27 119.08(16) . . ?
O4 C28 C29 105.89(18) . . ?
C28 C29 C30 104.96(18) . . ?
C31 C30 C29 104.52(18) . . ?
O4 C31 C30 105.71(18) . . ?
O5 C32 C33 107.0(2) . . ?
C32 C33 C34 102.8(2) . . ?
C35 C34 C33 103.21(19) . . ?
O5 C35 C34 105.78(19) . . ?
O6 C36 C37 104.96(16) . . ?
C36 C37 C38 104.90(17) . . ?
C37 C38 C39 104.41(16) . . ?
O6 C39 C38 105.97(15) . . ?
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 2.6505(12) . ?
Ba1 O2 2.6505(12) 2_656 ?
Ba1 O3 2.6899(12) . ?
Ba1 O3 2.6899(12) 2_656 ?
Ba1 O1 2.7615(13) 2_656 ?
Ba1 O1 2.7615(13) . ?
Ba1 Ba2 3.76442(11) . ?
Ba1 Ba2 3.76442(11) 2_656 ?
O1 C1 1.331(2) . ?
O1 Ba2 2.5383(12) . ?
C1 C2 1.409(3) . ?
C1 C6 1.411(3) . ?
Ba2 O3 2.5745(13) . ?
Ba2 O2 2.6076(13) . ?
Ba2 O4 2.7465(14) . ?
Ba2 O6 2.7608(13) . ?
Ba2 O5 2.8385(14) . ?
O2 C10 1.325(2) . ?
C2 C3 1.389(3) . ?
C2 C7 1.505(3) . ?
O3 C19 1.330(2) . ?
C3 C4 1.388(3) . ?
O4 C28 1.436(3) . ?
O4 C31 1.438(2) . ?
C4 C5 1.383(3) . ?
C4 C8 1.514(3) . ?
O5 C32 1.439(3) . ?
O5 C35 1.453(2) . ?
C5 C6 1.391(2) . ?
O6 C36 1.433(2) . ?
O6 C39 1.440(2) . ?
C6 C9 1.500(3) . ?
C10 C15 1.414(3) . ?
C10 C11 1.415(2) . ?
C11 C12 1.392(2) . ?
C11 C16 1.506(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.390(3) . ?
C13 C17 1.510(3) . ?
C14 C15 1.387(3) . ?
C15 C18 1.501(3) . ?
C19 C24 1.410(2) . ?
C19 C20 1.415(2) . ?
C20 C21 1.387(3) . ?
C20 C25 1.506(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.394(2) . ?
C22 C26 1.508(2) . ?
C23 C24 1.391(2) . ?
C24 C27 1.506(2) . ?
C28 C29 1.517(3) . ?
C29 C30 1.519(3) . ?
C30 C31 1.512(3) . ?
C32 C33 1.495(3) . ?
C33 C34 1.522(4) . ?
C34 C35 1.510(3) . ?
C36 C37 1.509(3) . ?
C37 C38 1.523(3) . ?
C38 C39 1.527(3) . ?
