#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:40:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179983 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/77/7027728.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027728
loop_
_publ_author_name
'Errington, R. John'
'Tombul, Mustafa'
'Walker, Gary L. P.'
'Clegg, William'
'Heath, Sarah L.'
'Horsburgh, Lynne'
_publ_section_title
;
 Tetraphenoxoborate complexes of barium: crystal structures of the
 metalloborates [Ba(thf )4{B(OPh)4}2] and
 [Ba(dme)2{B(OPh)4}2] †
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3533
_journal_paper_doi               10.1039/a906089h
_journal_year                    1999
_chemical_formula_sum            'C72 H88 B2 Ba O14'
_chemical_formula_weight         1336.38
_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
_cell_angle_alpha                104.461(2)
_cell_angle_beta                 104.083(2)
_cell_angle_gamma                93.135(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0751(9)
_cell_length_b                   11.7693(10)
_cell_length_c                   13.5004(11)
_cell_measurement_reflns_used    10079
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.07
_cell_volume                     1640.2(2)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10382
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.5979
_exptl_absorpt_correction_T_min  0.4948
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       Block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0032(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_obs          0.0289
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+1.1879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0785
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          7163
_reflns_number_total             7185
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906089hsup1.cif
_cod_data_source_block           rje99
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+1.1879P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+1.1879P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7027728
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba Ba 0.5000 0.5000 0.5000 0.01899(6) Uani 1 d S .
O1 O 0.37533(13) 0.49079(13) 0.28988(10) 0.0255(3) Uani 1 d . .
C1 C 0.4034(2) 0.4332(2) 0.1982(2) 0.0270(4) Uani 1 d . .
C2 C 0.4745(2) 0.3395(2) 0.2023(2) 0.0376(5) Uani 1 d . .
H2 H 0.4996(2) 0.3170(2) 0.2664(2) 0.045 Uiso 1 calc R .
C3 C 0.5088(2) 0.2791(2) 0.1130(2) 0.0457(6) Uani 1 d . .
H3 H 0.5587(2) 0.2164(2) 0.1169(2) 0.055 Uiso 1 calc R .
C4 C 0.4711(3) 0.3092(2) 0.0185(2) 0.0478(6) Uani 1 d . .
H4 H 0.4941(3) 0.2673(2) -0.0427(2) 0.057 Uiso 1 calc R .
C5 C 0.3996(3) 0.4009(3) 0.0146(2) 0.0478(6) Uani 1 d . .
H5 H 0.3734(3) 0.4221(3) -0.0501(2) 0.057 Uiso 1 calc R .
C6 C 0.3648(2) 0.4631(2) 0.1030(2) 0.0377(5) Uani 1 d . .
H6 H 0.3150(2) 0.5258(2) 0.0985(2) 0.045 Uiso 1 calc R .
B B 0.3092(2) 0.5985(2) 0.2985(2) 0.0233(4) Uani 1 d . .
O2 O 0.39274(13) 0.69522(14) 0.29345(12) 0.0299(3) Uani 1 d . .
C7 C 0.3877(2) 0.7720(2) 0.2330(2) 0.0254(4) Uani 1 d . .
C8 C 0.4952(2) 0.8532(2) 0.2585(2) 0.0315(4) Uani 1 d . .
H8 H 0.5650(2) 0.8516(2) 0.3151(2) 0.038 Uiso 1 calc R .
C9 C 0.5009(2) 0.9359(2) 0.2020(2) 0.0370(5) Uani 1 d . .
H9 H 0.5744(2) 0.9906(2) 0.2204(2) 0.044 Uiso 1 calc R .
C10 C 0.4003(3) 0.9396(2) 0.1188(2) 0.0390(5) Uani 1 d . .
H10 H 0.4044(3) 0.9960(2) 0.0799(2) 0.047 Uiso 1 calc R .
C11 C 0.2942(2) 0.8598(2) 0.0937(2) 0.0373(5) Uani 1 d . .
H11 H 0.2249(2) 0.8619(2) 0.0368(2) 0.045 Uiso 1 calc R .
C12 C 0.2864(2) 0.7762(2) 0.1499(2) 0.0303(4) Uani 1 d . .
H12 H 0.2123(2) 0.7224(2) 0.1315(2) 0.036 Uiso 1 calc R .
O3 O 0.18895(13) 0.58366(13) 0.22155(11) 0.0259(3) Uani 1 d . .
C13 C 0.0907(2) 0.5015(2) 0.20720(15) 0.0246(4) Uani 1 d . .
C14 C -0.0209(2) 0.5065(2) 0.1342(2) 0.0317(4) Uani 1 d . .
H14 H -0.0254(2) 0.5653(2) 0.0968(2) 0.038 Uiso 1 calc R .
C15 C -0.1255(2) 0.4259(2) 0.1159(2) 0.0395(5) Uani 1 d . .
H15 H -0.2014(2) 0.4302(2) 0.0665(2) 0.047 Uiso 1 calc R .
C16 C -0.1201(2) 0.3393(2) 0.1692(2) 0.0421(5) Uani 1 d . .
H16 H -0.1918(2) 0.2843(2) 0.1567(2) 0.051 Uiso 1 calc R .
C17 C -0.0092(2) 0.3336(2) 0.2407(2) 0.0429(6) Uani 1 d . .
H17 H -0.0049(2) 0.2739(2) 0.2771(2) 0.052 Uiso 1 calc R .
C18 C 0.0959(2) 0.4141(2) 0.2600(2) 0.0343(5) Uani 1 d . .
H18 H 0.1715(2) 0.4093(2) 0.3095(2) 0.041 Uiso 1 calc R .
O4 O 0.30217(13) 0.61916(12) 0.41092(10) 0.0237(3) Uani 1 d . .
C19 C 0.2473(2) 0.7110(2) 0.4591(2) 0.0253(4) Uani 1 d . .
C20 C 0.1823(2) 0.7864(2) 0.4068(2) 0.0317(4) Uani 1 d . .
H20 H 0.1736(2) 0.7757(2) 0.3332(2) 0.038 Uiso 1 calc R .
C21 C 0.1299(2) 0.8777(2) 0.4634(2) 0.0429(6) Uani 1 d . .
H21 H 0.0847(2) 0.9284(2) 0.4273(2) 0.052 Uiso 1 calc R .
C22 C 0.1423(3) 0.8957(2) 0.5707(2) 0.0477(6) Uani 1 d . .
H22 H 0.1072(3) 0.9588(2) 0.6085(2) 0.057 Uiso 1 calc R .
C23 C 0.2069(2) 0.8203(3) 0.6224(2) 0.0459(6) Uani 1 d . .
H23 H 0.2160(2) 0.8319(3) 0.6962(2) 0.055 Uiso 1 calc R .
C24 C 0.2584(2) 0.7280(2) 0.5673(2) 0.0363(5) Uani 1 d . .
H24 H 0.3013(2) 0.6762(2) 0.6033(2) 0.044 Uiso 1 calc R .
O5 O 0.4086(2) 0.25893(14) 0.41017(15) 0.0399(4) Uani 1 d DU .
C25 C 0.2842(5) 0.2229(5) 0.3559(5) 0.035(2) Uani 0.412(9) d PDU 1
H25A H 0.2672(5) 0.2422(5) 0.2869(5) 0.042 Uiso 0.412(9) calc PR 1
H25B H 0.2303(5) 0.2660(5) 0.3973(5) 0.042 Uiso 0.412(9) calc PR 1
C26 C 0.25293(8) 0.09365(8) 0.33747(7) 0.0496(6) Uani 1 d DU .
H26A H 0.27085(8) 0.04756(8) 0.27166(7) 0.060 Uiso 0.412(9) calc PR 1
H26B H 0.16436(8) 0.07254(8) 0.33524(7) 0.060 Uiso 0.412(9) calc PR 1
H26C H 0.23442(8) 0.01931(8) 0.27952(7) 0.060 Uiso 0.588(9) calc PR 2
H26D H 0.17319(8) 0.11641(8) 0.35263(7) 0.060 Uiso 0.588(9) calc PR 2
C27 C 0.34352(8) 0.07752(8) 0.43672(7) 0.0564(8) Uani 1 d RDU .
H27A H 0.30760(8) 0.09705(8) 0.49840(7) 0.068 Uiso 1 calc R .
H27B H 0.36475(8) -0.00455(8) 0.42532(7) 0.068 Uiso 1 calc R .
C28 C 0.45808(8) 0.16454(8) 0.45281(7) 0.0502(7) Uani 1 d RDU .
H28A H 0.50235(8) 0.19510(8) 0.52909(7) 0.060 Uiso 1 calc R .
H28B H 0.51712(8) 0.12642(8) 0.41431(7) 0.060 Uiso 1 calc R .
C25A C 0.31780(8) 0.19102(8) 0.30628(7) 0.0431(14) Uani 0.588(9) d PRDU 2
H25C H 0.36251(8) 0.15798(8) 0.25243(7) 0.052 Uiso 0.588(9) calc PR 2
H25D H 0.25721(8) 0.24163(8) 0.27836(7) 0.052 Uiso 0.588(9) calc PR 2
O6 O 0.69379(8) 0.55313(8) 0.41258(7) 0.0369(4) Uani 1 d RD .
C29 C 0.81291(8) 0.59107(8) 0.47891(7) 0.0316(12) Uani 0.499(9) d PRDU 1
H29A H 0.84505(8) 0.52742(8) 0.51019(7) 0.038 Uiso 0.499(9) calc PR 1
H29B H 0.81099(8) 0.66055(8) 0.53739(7) 0.038 Uiso 0.499(9) calc PR 1
C29A C 0.83076(8) 0.52947(8) 0.44060(7) 0.049(2) Uani 0.501(9) d PRDU 2
H29C H 0.86096(8) 0.53310(8) 0.51677(7) 0.059 Uiso 0.501(9) calc PR 2
H29D H 0.84129(8) 0.45101(8) 0.39762(7) 0.059 Uiso 0.501(9) calc PR 2
C30 C 0.89718(8) 0.62364(8) 0.41547(7) 0.0574(8) Uani 1 d RDU .
H30A H 0.92830(8) 0.55353(8) 0.37640(7) 0.069 Uiso 0.499(9) calc PR 1
H30B H 0.96905(8) 0.68285(8) 0.46038(7) 0.069 Uiso 0.499(9) calc PR 1
H30C H 0.96226(8) 0.59213(8) 0.38098(7) 0.069 Uiso 0.501(9) calc PR 2
H30D H 0.93900(8) 0.68593(8) 0.48137(7) 0.069 Uiso 0.501(9) calc PR 2
C31 C 0.80458(8) 0.67506(8) 0.34181(7) 0.0656(9) Uani 1 d RDU .
H31A H 0.82989(8) 0.67227(8) 0.27586(7) 0.079 Uiso 1 calc R .
H31B H 0.79655(8) 0.75791(8) 0.37657(7) 0.079 Uiso 1 calc R .
C32 C 0.68298(8) 0.59512(8) 0.31898(7) 0.0558(8) Uani 1 d RDU .
H32A H 0.60992(8) 0.63970(8) 0.30750(7) 0.067 Uiso 1 calc R .
H32B H 0.67337(8) 0.52820(8) 0.25523(7) 0.067 Uiso 1 calc R .
O7 O 0.08327(8) 1.20406(8) 0.96490(7) 0.1253(14) Uani 1 d RD .
C33 C 0.07187(8) 1.17601(8) 0.85187(7) 0.109(4) Uani 0.611(11) d PRDU 1
H33A H -0.01383(8) 1.18487(8) 0.81334(7) 0.131 Uiso 0.611(11) calc PR 1
H33B H 0.13235(8) 1.23060(8) 0.83730(7) 0.131 Uiso 0.611(11) calc PR 1
C33A C 0.02544(8) 1.14916(8) 0.85302(7) 0.078(4) Uani 0.389(11) d PRDU 2
H33C H -0.06235(8) 1.11611(8) 0.84238(7) 0.094 Uiso 0.389(11) calc PR 2
H33D H 0.02503(8) 1.20848(8) 0.81232(7) 0.094 Uiso 0.389(11) calc PR 2
C34 C 0.09725(8) 1.05586(8) 0.81682(7) 0.0924(14) Uani 1 d RDU .
H34A H 0.02009(8) 0.99980(8) 0.79828(7) 0.111 Uiso 0.611(11) calc PR 1
H34B H 0.13124(8) 1.04485(8) 0.75414(7) 0.111 Uiso 0.611(11) calc PR 1
H34C H 0.17258(8) 1.08736(8) 0.80038(7) 0.111 Uiso 0.389(11) calc PR 2
H34D H 0.04590(8) 0.99494(8) 0.75357(7) 0.111 Uiso 0.389(11) calc PR 2
C35 C 0.18572(8) 1.03907(8) 0.90322(7) 0.090(3) Uani 0.611(11) d PRDU 1
H35A H 0.27166(8) 1.06227(8) 0.89997(7) 0.108 Uiso 0.611(11) calc PR 1
H35B H 0.17794(8) 0.95501(8) 0.90367(7) 0.108 Uiso 0.611(11) calc PR 1
C35A C 0.13158(8) 1.00841(8) 0.91096(7) 0.119(5) Uani 0.389(11) d PRDU 2
H35C H 0.20662(8) 0.96638(8) 0.91106(7) 0.142 Uiso 0.389(11) calc PR 2
H35D H 0.06147(8) 0.95368(8) 0.91270(7) 0.142 Uiso 0.389(11) calc PR 2
C36 C 0.15853(8) 1.11828(8) 1.00396(7) 0.0908(14) Uani 1 d RDU .
H36A H 0.11138(8) 1.07107(8) 1.03670(7) 0.109 Uiso 0.611(11) calc PR 1
H36B H 0.23745(8) 1.15836(8) 1.05694(7) 0.109 Uiso 0.611(11) calc PR 1
H36C H 0.13397(8) 1.10083(8) 1.06490(7) 0.109 Uiso 0.389(11) calc PR 2
H36D H 0.24886(8) 1.14876(8) 1.02661(7) 0.109 Uiso 0.389(11) calc PR 2
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'
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'
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
O6 Ba O6 180.0 2_666 .
O6 Ba O1 103.77(3) 2_666 .
O6 Ba O1 76.23(3) . .
O6 Ba O1 76.23(3) 2_666 2_666
O6 Ba O1 103.77(3) . 2_666
O1 Ba O1 179.999(1) . 2_666
O6 Ba O5 71.86(4) 2_666 .
O6 Ba O5 108.14(4) . .
O1 Ba O5 77.01(5) . .
O1 Ba O5 102.99(5) 2_666 .
O6 Ba O5 108.14(4) 2_666 2_666
O6 Ba O5 71.86(4) . 2_666
O1 Ba O5 102.99(5) . 2_666
O1 Ba O5 77.01(5) 2_666 2_666
O5 Ba O5 180.0 . 2_666
O6 Ba O4 76.25(3) 2_666 .
O6 Ba O4 103.75(3) . .
O1 Ba O4 47.32(4) . .
O1 Ba O4 132.68(4) 2_666 .
O5 Ba O4 103.97(5) . .
O5 Ba O4 76.03(5) 2_666 .
O6 Ba O4 103.75(3) 2_666 2_666
O6 Ba O4 76.25(3) . 2_666
O1 Ba O4 132.68(4) . 2_666
O1 Ba O4 47.32(4) 2_666 2_666
O5 Ba O4 76.03(5) . 2_666
O5 Ba O4 103.97(5) 2_666 2_666
O4 Ba O4 180.0 . 2_666
C1 O1 B 122.5(2) . .
C1 O1 Ba 128.39(11) . .
B O1 Ba 104.78(10) . .
O1 C1 C6 123.6(2) . .
O1 C1 C2 117.2(2) . .
C6 C1 C2 119.2(2) . .
C3 C2 C1 120.2(2) . .
C4 C3 C2 120.7(2) . .
C5 C4 C3 118.8(2) . .
C4 C5 C6 121.6(2) . .
C5 C6 C1 119.6(2) . .
O3 B O2 111.3(2) . .
O3 B O1 114.8(2) . .
O2 B O1 108.6(2) . .
O3 B O4 114.4(2) . .
O2 B O4 108.1(2) . .
O1 B O4 98.83(14) . .
C7 O2 B 136.2(2) . .
O2 C7 C12 125.8(2) . .
O2 C7 C8 115.5(2) . .
C12 C7 C8 118.7(2) . .
C9 C8 C7 120.7(2) . .
C8 C9 C10 120.6(2) . .
C11 C10 C9 118.8(2) . .
C10 C11 C12 121.4(2) . .
C7 C12 C11 119.8(2) . .
C13 O3 B 125.5(2) . .
O3 C13 C18 123.9(2) . .
O3 C13 C14 117.1(2) . .
C18 C13 C14 119.0(2) . .
C15 C14 C13 120.3(2) . .
C16 C15 C14 120.5(2) . .
C17 C16 C15 119.3(2) . .
C16 C17 C18 120.8(2) . .
C13 C18 C17 120.1(2) . .
C19 O4 B 122.39(15) . .
C19 O4 Ba 130.00(11) . .
B O4 Ba 102.86(10) . .
O4 C19 C20 123.9(2) . .
O4 C19 C24 116.8(2) . .
C20 C19 C24 119.3(2) . .
C19 C20 C21 119.5(2) . .
C22 C21 C20 121.3(2) . .
C21 C22 C23 119.0(2) . .
C22 C23 C24 120.5(2) . .
C23 C24 C19 120.4(2) . .
C25 O5 C28 108.3(3) . .
C28 O5 C25A 101.97(11) . .
C25 O5 Ba 121.3(3) . .
C28 O5 Ba 124.31(10) . .
C25A O5 Ba 133.17(10) . .
O5 C25 C26 110.9(4) . .
C25 C26 C27 99.1(2) . .
C25A C26 C27 106.3 . .
C28 C27 C26 103.1 . .
O5 C28 C27 104.82(7) . .
O5 C25A C26 102.43(7) . .
C29 O6 C32 108.7 . .
C32 O6 C29A 103.0 . .
C29 O6 Ba 118.8 . .
C32 O6 Ba 127.3 . .
C29A O6 Ba 129.3 . .
O6 C29 C30 108.7 . .
C30 C29A O6 103.7 . .
C29A C30 C31 109.0 . .
C29 C30 C31 99.0 . .
C30 C31 C32 103.1 . .
O6 C32 C31 104.9 . .
C33 O7 C36 106.0 . .
C33A O7 C36 106.2 . .
C34 C33 O7 108.4 . .
C34 C33A O7 108.1 . .
C35 C34 C33 104.5 . .
C33A C34 C35A 101.3 . .
C34 C35 C36 106.4 . .
C34 C35A C36 103.5 . .
O7 C36 C35A 105.3 . .
O7 C36 C35 104.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba O6 2.80 2_666
Ba O6 2.80 .
Ba O1 2.8087(13) .
Ba O1 2.8088(13) 2_666
Ba O5 2.813(2) .
Ba O5 2.813(2) 2_666
Ba O4 2.8478(13) .
Ba O4 2.8479(13) 2_666
O1 C1 1.372(2) .
O1 B 1.492(2) .
C1 C6 1.390(3) .
C1 C2 1.393(3) .
C2 C3 1.389(3) .
C3 C4 1.382(4) .
C4 C5 1.377(4) .
C5 C6 1.388(3) .
B O3 1.448(2) .
B O2 1.453(3) .
B O4 1.498(2) .
O2 C7 1.355(2) .
C7 C12 1.393(3) .
C7 C8 1.401(3) .
C8 C9 1.385(3) .
C9 C10 1.388(4) .
C10 C11 1.379(4) .
C11 C12 1.395(3) .
O3 C13 1.358(2) .
C13 C18 1.387(3) .
C13 C14 1.396(3) .
C14 C15 1.389(3) .
C15 C16 1.382(4) .
C16 C17 1.381(4) .
C17 C18 1.389(3) .
O4 C19 1.369(2) .
C19 C20 1.393(3) .
C19 C24 1.397(3) .
C20 C21 1.396(3) .
C21 C22 1.383(4) .
C22 C23 1.386(4) .
C23 C24 1.390(3) .
O5 C25 1.380(6) .
O5 C28 1.449(2) .
O5 C25A 1.511(2) .
C25 C26 1.485(6) .
C26 C25A 1.52 .
C26 C27 1.53 .
C27 C28 1.52 .
O6 C29 1.38 .
O6 C32 1.45 .
O6 C29A 1.53 .
C29 C30 1.51 .
C29A C30 1.45 .
C30 C31 1.51 .
C31 C32 1.52 .
O7 C33 1.45 .
O7 C33A 1.45 .
O7 C36 1.46 .
C33 C34 1.44 .
C33A C34 1.45 .
C34 C35 1.39 .
C34 C35A 1.49 .
C35 C36 1.55 .
C35A C36 1.52 .
