#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001521.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_7001521
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 H114 Ba3 O12'
_chemical_formula_sum            'C78 H114 Ba3 O12'
_chemical_formula_weight         1655.71
_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                109.9770(10)
_cell_angle_beta                 97.9640(10)
_cell_angle_gamma                97.9570(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8770(6)
_cell_length_b                   12.2084(6)
_cell_length_c                   14.5630(7)
_cell_measurement_temperature    89(2)
_cell_volume                     1925.88(17)
_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      89(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0442
_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       -18
_diffrn_reflns_number            19277
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_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          0.08
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0322
_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)+(0.0333P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                7328
_reflns_number_total             8799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
_cod_data_source_block           c:\basad
_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_cell_volume        1925.88(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001521
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 1.0000 0.5000 0.01336(6) Uani 1 2 d S . .
O1 O 0.63179(17) 0.82721(18) 0.48271(14) 0.0200(4) Uani 1 1 d . . .
C1 C 0.6700(2) 0.7540(2) 0.4081(2) 0.0162(6) Uani 1 1 d . . .
Ba2 Ba 0.677340(14) 0.888700(14) 0.671060(12) 0.01528(5) Uani 1 1 d . . .
O2 O 0.45876(17) 0.89558(17) 0.62727(15) 0.0195(4) Uani 1 1 d . . .
C2 C 0.7889(3) 0.7697(2) 0.4040(2) 0.0175(6) Uani 1 1 d . . .
O3 O 0.68772(17) 1.08958(17) 0.64861(14) 0.0196(4) Uani 1 1 d . . .
C3 C 0.8252(3) 0.6959(3) 0.3225(2) 0.0230(7) Uani 1 1 d . . .
H1 H 0.9054 0.7077 0.3204 0.028 Uiso 1 1 calc R . .
O4 O 0.78784(18) 0.70035(18) 0.64348(16) 0.0252(5) Uani 1 1 d . . .
C4 C 0.7489(3) 0.6058(3) 0.2442(2) 0.0255(7) Uani 1 1 d . . .
O5 O 0.90140(17) 0.99646(18) 0.77283(15) 0.0224(5) Uani 1 1 d . . .
C5 C 0.6329(3) 0.5886(3) 0.2508(2) 0.0228(6) Uani 1 1 d . . .
H2 H 0.5793 0.5260 0.1985 0.027 Uiso 1 1 calc R . .
O6 O 0.65670(19) 0.8486(2) 0.84931(16) 0.0269(5) Uani 1 1 d . . .
C6 C 0.5918(3) 0.6596(2) 0.3309(2) 0.0195(6) Uani 1 1 d . . .
C7 C 0.8730(3) 0.8684(3) 0.4873(2) 0.0252(7) Uani 1 1 d . . .
H3 H 0.8814 0.8488 0.5475 0.038 Uiso 1 1 calc R . .
H4 H 0.8440 0.9426 0.5007 0.038 Uiso 1 1 calc R . .
H5 H 0.9486 0.8783 0.4682 0.038 Uiso 1 1 calc R . .
C8 C 0.7881(4) 0.5309(3) 0.1527(3) 0.0457(10) Uani 1 1 d . . .
H6 H 0.7319 0.4557 0.1190 0.069 Uiso 1 1 calc R . .
H7 H 0.8643 0.5144 0.1726 0.069 Uiso 1 1 calc R . .
H8 H 0.7936 0.5740 0.1072 0.069 Uiso 1 1 calc R . .
C9 C 0.4660(3) 0.6392(3) 0.3345(2) 0.0271(7) Uani 1 1 d . . .
H9 H 0.4241 0.5698 0.2762 0.041 Uiso 1 1 calc R . .
H10 H 0.4350 0.7095 0.3342 0.041 Uiso 1 1 calc R . .
H11 H 0.4562 0.6250 0.3955 0.041 Uiso 1 1 calc R . .
C10 C 0.3889(2) 0.8685(3) 0.6837(2) 0.0164(6) Uani 1 1 d . . .
C11 C 0.3739(2) 0.7556(3) 0.6923(2) 0.0183(6) Uani 1 1 d . . .
C12 C 0.3029(2) 0.7317(3) 0.7544(2) 0.0224(6) Uani 1 1 d . . .
H12 H 0.2926 0.6552 0.7589 0.027 Uiso 1 1 calc R . .
C13 C 0.2467(3) 0.8159(3) 0.8101(2) 0.0241(7) Uani 1 1 d . . .
C14 C 0.2601(3) 0.9251(3) 0.7986(2) 0.0236(7) Uani 1 1 d . . .
H13 H 0.2213 0.9834 0.8352 0.028 Uiso 1 1 calc R . .
C15 C 0.3277(2) 0.9526(3) 0.7364(2) 0.0201(6) Uani 1 1 d . . .
C16 C 0.4355(3) 0.6630(3) 0.6351(2) 0.0231(6) Uani 1 1 d . . .
H14 H 0.5156 0.6783 0.6711 0.035 Uiso 1 1 calc R . .
H15 H 0.4357 0.6664 0.5689 0.035 Uiso 1 1 calc R . .
H16 H 0.3954 0.5840 0.6282 0.035 Uiso 1 1 calc R . .
C17 C 0.1733(3) 0.7895(3) 0.8794(3) 0.0354(9) Uani 1 1 d . . .
H17 H 0.1626 0.8644 0.9275 0.053 Uiso 1 1 calc R . .
H18 H 0.2121 0.7458 0.9152 0.053 Uiso 1 1 calc R . .
H19 H 0.0975 0.7414 0.8407 0.053 Uiso 1 1 calc R . .
C18 C 0.3347(3) 1.0682(3) 0.7208(3) 0.0267(7) Uani 1 1 d . . .
H20 H 0.2934 1.1196 0.7662 0.040 Uiso 1 1 calc R . .
H21 H 0.2989 1.0533 0.6517 0.040 Uiso 1 1 calc R . .
H22 H 0.4162 1.1076 0.7343 0.040 Uiso 1 1 calc R . .
C19 C 0.7436(2) 1.1983(2) 0.7097(2) 0.0152(6) Uani 1 1 d . . .
C20 C 0.7380(2) 1.2411(3) 0.8116(2) 0.0172(6) Uani 1 1 d . . .
C21 C 0.7932(2) 1.3557(3) 0.8734(2) 0.0185(6) Uani 1 1 d . . .
H23 H 0.7871 1.3832 0.9415 0.022 Uiso 1 1 calc R . .
C22 C 0.8575(2) 1.4318(2) 0.8383(2) 0.0187(6) Uani 1 1 d . . .
C23 C 0.8644(2) 1.3883(2) 0.7382(2) 0.0178(6) Uani 1 1 d . . .
H24 H 0.9090 1.4384 0.7132 0.021 Uiso 1 1 calc R . .
C24 C 0.8090(2) 1.2749(2) 0.6730(2) 0.0164(6) Uani 1 1 d . . .
C25 C 0.6700(3) 1.1609(3) 0.8529(2) 0.0226(6) Uani 1 1 d . . .
H25 H 0.7166 1.1051 0.8649 0.034 Uiso 1 1 calc R . .
H26 H 0.5981 1.1164 0.8048 0.034 Uiso 1 1 calc R . .
H27 H 0.6511 1.2092 0.9158 0.034 Uiso 1 1 calc R . .
C26 C 0.9159(3) 1.5562(2) 0.9069(2) 0.0250(7) Uani 1 1 d . . .
H28 H 0.8678 1.5879 0.9553 0.038 Uiso 1 1 calc R . .
H29 H 0.9259 1.6068 0.8677 0.038 Uiso 1 1 calc R . .
H30 H 0.9919 1.5550 0.9421 0.038 Uiso 1 1 calc R . .
C27 C 0.8131(3) 1.2324(3) 0.5640(2) 0.0234(7) Uani 1 1 d . . .
H31 H 0.7369 1.2271 0.5252 0.035 Uiso 1 1 calc R . .
H32 H 0.8338 1.1538 0.5435 0.035 Uiso 1 1 calc R . .
H33 H 0.8714 1.2885 0.5522 0.035 Uiso 1 1 calc R . .
C28 C 0.7346(3) 0.5833(3) 0.5721(3) 0.0316(8) Uani 1 1 d . . .
H34 H 0.6650 0.5865 0.5278 0.038 Uiso 1 1 calc R . .
H35 H 0.7114 0.5291 0.6065 0.038 Uiso 1 1 calc R . .
C29 C 0.8260(3) 0.5410(3) 0.5126(3) 0.0297(7) Uani 1 1 d . . .
H36 H 0.8168 0.5585 0.4507 0.036 Uiso 1 1 calc R . .
H37 H 0.8214 0.4544 0.4949 0.036 Uiso 1 1 calc R . .
C30 C 0.9411(3) 0.6122(3) 0.5837(3) 0.0342(8) Uani 1 1 d . . .
H38 H 0.9875 0.5585 0.6017 0.041 Uiso 1 1 calc R . .
H39 H 0.9872 0.6583 0.5526 0.041 Uiso 1 1 calc R . .
C31 C 0.9067(3) 0.6949(3) 0.6752(3) 0.0312(8) Uani 1 1 d . . .
H40 H 0.9136 0.6632 0.7295 0.037 Uiso 1 1 calc R . .
H41 H 0.9569 0.7749 0.6995 0.037 Uiso 1 1 calc R . .
C32 C 0.9473(3) 1.0148(3) 0.8743(2) 0.0248(7) Uani 1 1 d . . .
H42 H 1.0075 0.9671 0.8780 0.030 Uiso 1 1 calc R . .
H43 H 0.8851 0.9925 0.9071 0.030 Uiso 1 1 calc R . .
C33 C 0.9992(3) 1.1464(3) 0.9230(2) 0.0307(8) Uani 1 1 d . . .
H44 H 1.0675 1.1615 0.9763 0.037 Uiso 1 1 calc R . .
H45 H 0.9414 1.1916 0.9521 0.037 Uiso 1 1 calc R . .
C34 C 1.0345(3) 1.1810(3) 0.8381(2) 0.0223(6) Uani 1 1 d . . .
H46 H 1.0018 1.2501 0.8343 0.027 Uiso 1 1 calc R . .
H47 H 1.1200 1.2014 0.8476 0.027 Uiso 1 1 calc R . .
C35 C 0.9843(3) 1.0713(3) 0.7443(2) 0.0224(6) Uani 1 1 d . . .
H48 H 0.9455 1.0937 0.6906 0.027 Uiso 1 1 calc R . .
H49 H 1.0463 1.0293 0.7203 0.027 Uiso 1 1 calc R . .
C36 C 0.6870(4) 0.7447(3) 0.8642(3) 0.0403(9) Uani 1 1 d . . .
H50 H 0.7708 0.7460 0.8661 0.048 Uiso 1 1 calc R . .
H51 H 0.6425 0.6715 0.8093 0.048 Uiso 1 1 calc R . .
C37 C 0.6573(3) 0.7483(4) 0.9619(3) 0.0430(10) Uani 1 1 d . . .
H52 H 0.7228 0.7945 1.0182 0.052 Uiso 1 1 calc R . .
H53 H 0.6358 0.6671 0.9623 0.052 Uiso 1 1 calc R . .
C38 C 0.5534(3) 0.8104(4) 0.9670(3) 0.0407(9) Uani 1 1 d . . .
H54 H 0.4803 0.7535 0.9287 0.049 Uiso 1 1 calc R . .
H55 H 0.5453 0.8500 1.0368 0.049 Uiso 1 1 calc R . .
C39 C 0.5851(3) 0.9007(3) 0.9196(2) 0.0286(7) Uani 1 1 d . . .
H56 H 0.5145 0.9152 0.8846 0.034 Uiso 1 1 calc R . .
H57 H 0.6288 0.9771 0.9709 0.034 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'
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'
O O 0.0106 0.0060 '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 180.00(7) 2_676 . ?
O2 Ba1 O3 104.81(6) 2_676 . ?
O2 Ba1 O3 75.19(6) . . ?
O2 Ba1 O3 75.19(6) 2_676 2_676 ?
O2 Ba1 O3 104.81(6) . 2_676 ?
O3 Ba1 O3 180.0 . 2_676 ?
O2 Ba1 O1 70.84(6) 2_676 2_676 ?
O2 Ba1 O1 109.16(6) . 2_676 ?
O3 Ba1 O1 108.17(6) . 2_676 ?
O3 Ba1 O1 71.83(6) 2_676 2_676 ?
O2 Ba1 O1 109.16(6) 2_676 . ?
O2 Ba1 O1 70.84(6) . . ?
O3 Ba1 O1 71.83(6) . . ?
O3 Ba1 O1 108.17(6) 2_676 . ?
O1 Ba1 O1 180.0 2_676 . ?
C1 O1 Ba2 134.29(17) . . ?
C1 O1 Ba1 134.78(17) . . ?
Ba2 O1 Ba1 90.27(6) . . ?
O1 C1 C6 120.4(3) . . ?
O1 C1 C2 121.0(3) . . ?
C6 C1 C2 118.6(3) . . ?
O1 Ba2 O3 77.42(6) . . ?
O1 Ba2 O2 75.05(6) . . ?
O3 Ba2 O2 77.84(6) . . ?
O1 Ba2 O4 87.59(6) . . ?
O3 Ba2 O4 142.66(7) . . ?
O2 Ba2 O4 131.16(6) . . ?
O1 Ba2 O5 118.86(6) . . ?
O3 Ba2 O5 80.72(6) . . ?
O2 Ba2 O5 150.99(6) . . ?
O4 Ba2 O5 76.99(6) . . ?
O1 Ba2 O6 152.21(7) . . ?
O3 Ba2 O6 125.85(6) . . ?
O2 Ba2 O6 93.89(6) . . ?
O4 Ba2 O6 80.69(6) . . ?
O5 Ba2 O6 83.03(6) . . ?
C10 O2 Ba2 117.83(16) . . ?
C10 O2 Ba1 149.03(17) . . ?
Ba2 O2 Ba1 91.48(6) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C7 121.5(3) . . ?
C1 C2 C7 118.9(3) . . ?
C19 O3 Ba2 130.24(16) . . ?
C19 O3 Ba1 135.55(16) . . ?
Ba2 O3 Ba1 91.27(6) . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H1 118.8 . . ?
C2 C3 H1 118.8 . . ?
C28 O4 C31 105.6(2) . . ?
C28 O4 Ba2 121.66(18) . . ?
C31 O4 Ba2 131.71(18) . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C8 122.0(3) . . ?
C5 C4 C8 120.5(3) . . ?
C32 O5 C35 106.0(2) . . ?
C32 O5 Ba2 126.00(17) . . ?
C35 O5 Ba2 126.26(16) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H2 118.7 . . ?
C6 C5 H2 118.7 . . ?
C36 O6 C39 109.5(2) . . ?
C36 O6 Ba2 121.13(19) . . ?
C39 O6 Ba2 126.65(17) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C9 120.9(3) . . ?
C1 C6 C9 119.8(3) . . ?
C2 C7 H3 109.5 . . ?
C2 C7 H4 109.5 . . ?
H3 C7 H4 109.5 . . ?
C2 C7 H5 109.5 . . ?
H3 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C4 C8 H6 109.5 . . ?
C4 C8 H7 109.5 . . ?
H6 C8 H7 109.5 . . ?
C4 C8 H8 109.5 . . ?
H6 C8 H8 109.5 . . ?
H7 C8 H8 109.5 . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H10 109.5 . . ?
H9 C9 H10 109.5 . . ?
C6 C9 H11 109.5 . . ?
H9 C9 H11 109.5 . . ?
H10 C9 H11 109.5 . . ?
O2 C10 C15 120.3(3) . . ?
O2 C10 C11 121.2(3) . . ?
C15 C10 C11 118.5(3) . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 C16 120.5(3) . . ?
C10 C11 C16 119.8(3) . . ?
C13 C12 C11 122.1(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C17 121.3(3) . . ?
C14 C13 C17 121.3(3) . . ?
C15 C14 C13 122.8(3) . . ?
C15 C14 H13 118.6 . . ?
C13 C14 H13 118.6 . . ?
C14 C15 C10 119.5(3) . . ?
C14 C15 C18 121.6(3) . . ?
C10 C15 C18 118.9(3) . . ?
C11 C16 H14 109.5 . . ?
C11 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C11 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C13 C17 H17 109.5 . . ?
C13 C17 H18 109.5 . . ?
H17 C17 H18 109.5 . . ?
C13 C17 H19 109.5 . . ?
H17 C17 H19 109.5 . . ?
H18 C17 H19 109.5 . . ?
C15 C18 H20 109.5 . . ?
C15 C18 H21 109.5 . . ?
H20 C18 H21 109.5 . . ?
C15 C18 H22 109.5 . . ?
H20 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
O3 C19 C20 121.2(2) . . ?
O3 C19 C24 120.6(2) . . ?
C20 C19 C24 118.2(3) . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 C25 120.2(3) . . ?
C19 C20 C25 119.3(3) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H23 119.1 . . ?
C22 C21 H23 119.1 . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C26 121.9(3) . . ?
C21 C22 C26 120.8(3) . . ?
C24 C23 C22 122.9(3) . . ?
C24 C23 H24 118.6 . . ?
C22 C23 H24 118.6 . . ?
C23 C24 C19 119.2(3) . . ?
C23 C24 C27 121.7(3) . . ?
C19 C24 C27 119.1(3) . . ?
C20 C25 H25 109.5 . . ?
C20 C25 H26 109.5 . . ?
H25 C25 H26 109.5 . . ?
C20 C25 H27 109.5 . . ?
H25 C25 H27 109.5 . . ?
H26 C25 H27 109.5 . . ?
C22 C26 H28 109.5 . . ?
C22 C26 H29 109.5 . . ?
H28 C26 H29 109.5 . . ?
C22 C26 H30 109.5 . . ?
H28 C26 H30 109.5 . . ?
H29 C26 H30 109.5 . . ?
C24 C27 H31 109.5 . . ?
C24 C27 H32 109.5 . . ?
H31 C27 H32 109.5 . . ?
C24 C27 H33 109.5 . . ?
H31 C27 H33 109.5 . . ?
H32 C27 H33 109.5 . . ?
O4 C28 C29 105.9(3) . . ?
O4 C28 H34 110.6 . . ?
C29 C28 H34 110.6 . . ?
O4 C28 H35 110.6 . . ?
C29 C28 H35 110.6 . . ?
H34 C28 H35 108.7 . . ?
C28 C29 C30 103.7(3) . . ?
C28 C29 H36 111.0 . . ?
C30 C29 H36 111.0 . . ?
C28 C29 H37 111.0 . . ?
C30 C29 H37 111.0 . . ?
H36 C29 H37 109.0 . . ?
C31 C30 C29 105.2(3) . . ?
C31 C30 H38 110.7 . . ?
C29 C30 H38 110.7 . . ?
C31 C30 H39 110.7 . . ?
C29 C30 H39 110.7 . . ?
H38 C30 H39 108.8 . . ?
O4 C31 C30 105.7(3) . . ?
O4 C31 H40 110.6 . . ?
C30 C31 H40 110.6 . . ?
O4 C31 H41 110.6 . . ?
C30 C31 H41 110.6 . . ?
H40 C31 H41 108.7 . . ?
O5 C32 C33 105.0(2) . . ?
O5 C32 H42 110.7 . . ?
C33 C32 H42 110.7 . . ?
O5 C32 H43 110.7 . . ?
C33 C32 H43 110.7 . . ?
H42 C32 H43 108.8 . . ?
C32 C33 C34 104.3(2) . . ?
C32 C33 H44 110.9 . . ?
C34 C33 H44 110.9 . . ?
C32 C33 H45 110.9 . . ?
C34 C33 H45 110.9 . . ?
H44 C33 H45 108.9 . . ?
C35 C34 C33 104.8(2) . . ?
C35 C34 H46 110.8 . . ?
C33 C34 H46 110.8 . . ?
C35 C34 H47 110.8 . . ?
C33 C34 H47 110.8 . . ?
H46 C34 H47 108.9 . . ?
O5 C35 C34 105.7(2) . . ?
O5 C35 H48 110.6 . . ?
C34 C35 H48 110.6 . . ?
O5 C35 H49 110.6 . . ?
C34 C35 H49 110.6 . . ?
H48 C35 H49 108.7 . . ?
O6 C36 C37 106.5(3) . . ?
O6 C36 H50 110.4 . . ?
C37 C36 H50 110.4 . . ?
O6 C36 H51 110.4 . . ?
C37 C36 H51 110.4 . . ?
H50 C36 H51 108.6 . . ?
C36 C37 C38 102.4(3) . . ?
C36 C37 H52 111.3 . . ?
C38 C37 H52 111.3 . . ?
C36 C37 H53 111.3 . . ?
C38 C37 H53 111.3 . . ?
H52 C37 H53 109.2 . . ?
C39 C38 C37 102.3(3) . . ?
C39 C38 H54 111.3 . . ?
C37 C38 H54 111.3 . . ?
C39 C38 H55 111.3 . . ?
C37 C38 H55 111.3 . . ?
H54 C38 H55 109.2 . . ?
O6 C39 C38 105.7(3) . . ?
O6 C39 H56 110.6 . . ?
C38 C39 H56 110.6 . . ?
O6 C39 H57 110.6 . . ?
C38 C39 H57 110.6 . . ?
H56 C39 H57 108.7 . . ?
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 2.6445(18) 2_676 ?
Ba1 O2 2.6445(18) . ?
Ba1 O3 2.6873(19) . ?
Ba1 O3 2.6873(19) 2_676 ?
Ba1 O1 2.7611(19) 2_676 ?
Ba1 O1 2.7611(19) . ?
O1 C1 1.331(3) . ?
O1 Ba2 2.5396(19) . ?
C1 C6 1.409(4) . ?
C1 C2 1.410(4) . ?
Ba2 O3 2.5713(19) . ?
Ba2 O2 2.6061(19) . ?
Ba2 O4 2.743(2) . ?
Ba2 O5 2.759(2) . ?
Ba2 O6 2.837(2) . ?
O2 C10 1.331(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.502(4) . ?
O3 C19 1.334(3) . ?
C3 C4 1.383(4) . ?
C3 H1 0.9500 . ?
O4 C28 1.440(4) . ?
O4 C31 1.441(4) . ?
C4 C5 1.386(4) . ?
C4 C8 1.512(4) . ?
O5 C32 1.430(3) . ?
O5 C35 1.449(3) . ?
C5 C6 1.390(4) . ?
C5 H2 0.9500 . ?
O6 C36 1.441(4) . ?
O6 C39 1.456(4) . ?
C6 C9 1.492(4) . ?
C7 H3 0.9800 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C8 H6 0.9800 . ?
C8 H7 0.9800 . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C9 H10 0.9800 . ?
C9 H11 0.9800 . ?
C10 C15 1.412(4) . ?
C10 C11 1.415(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.504(4) . ?
C12 C13 1.389(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C17 1.508(4) . ?
C14 C15 1.384(4) . ?
C14 H13 0.9500 . ?
C15 C18 1.497(4) . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 H17 0.9800 . ?
C17 H18 0.9800 . ?
C17 H19 0.9800 . ?
C18 H20 0.9800 . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C19 C20 1.410(4) . ?
C19 C24 1.421(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.513(4) . ?
C21 C22 1.393(4) . ?
C21 H23 0.9500 . ?
C22 C23 1.390(4) . ?
C22 C26 1.505(4) . ?
C23 C24 1.388(4) . ?
C23 H24 0.9500 . ?
C24 C27 1.503(4) . ?
C25 H25 0.9800 . ?
C25 H26 0.9800 . ?
C25 H27 0.9800 . ?
C26 H28 0.9800 . ?
C26 H29 0.9800 . ?
C26 H30 0.9800 . ?
C27 H31 0.9800 . ?
C27 H32 0.9800 . ?
C27 H33 0.9800 . ?
C28 C29 1.518(4) . ?
C28 H34 0.9900 . ?
C28 H35 0.9900 . ?
C29 C30 1.537(5) . ?
C29 H36 0.9900 . ?
C29 H37 0.9900 . ?
C30 C31 1.519(5) . ?
C30 H38 0.9900 . ?
C30 H39 0.9900 . ?
C31 H40 0.9900 . ?
C31 H41 0.9900 . ?
C32 C33 1.513(4) . ?
C32 H42 0.9900 . ?
C32 H43 0.9900 . ?
C33 C34 1.528(4) . ?
C33 H44 0.9900 . ?
C33 H45 0.9900 . ?
C34 C35 1.523(4) . ?
C34 H46 0.9900 . ?
C34 H47 0.9900 . ?
C35 H48 0.9900 . ?
C35 H49 0.9900 . ?
C36 C37 1.502(5) . ?
C36 H50 0.9900 . ?
C36 H51 0.9900 . ?
C37 C38 1.533(5) . ?
C37 H52 0.9900 . ?
C37 H53 0.9900 . ?
C38 C39 1.521(5) . ?
C38 H54 0.9900 . ?
C38 H55 0.9900 . ?
C39 H56 0.9900 . ?
C39 H57 0.9900 . ?
