#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:47:29 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241165.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_7241165
loop_
_publ_author_name
'Almáši, Miroslav'
'Zeleňák, Vladimír'
'Gyepes, Róbert'
'Zauška, Ľuboš'
'Bourrelly, Sandrine'
_publ_section_title
;
 A series of four novel alkaline earth metal--organic frameworks
 constructed of Ca(ii), Sr(ii), Ba(ii) ions and tetrahedral MTB linker:
 structural diversity, stability study and low/high-pressure gas
 adsorption properties
;
_journal_issue                   54
_journal_name_full               'RSC Advances'
_journal_page_first              32323
_journal_page_last               32334
_journal_paper_doi               10.1039/D0RA05145D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C58 H34 Ba3 O17 [+ solvent]'
_chemical_formula_sum            'C58 H34 Ba3 O17'
_chemical_formula_weight         1414.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.4480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.7615(16)
_cell_length_b                   11.9378(6)
_cell_length_c                   25.851(2)
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.6552
_cell_measurement_theta_min      2.6392
_cell_volume                     8011.0(9)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics
'K. Brandenburg, H. Putz, DIAMOND--Crystal and Molecular Structure Visualization, version  4.5, Crystal Impact GbR, Bonn, 2017'
_computing_publication_material  'PLATON (Spek, 2020)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27811
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.569
_exptl_absorpt_coefficient_mu    1.507
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       prism
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         9208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+0.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6618
_reflns_number_total             9208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra05145d2.cif
_cod_data_source_block           bamtb_sq
_cod_depositor_comments
'Adding full bibliography for 7241163--7241166.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241165
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.661
_shelx_estimated_absorpt_t_max   0.828
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.000000 0.93647(3) 0.250000 0.01605(9) Uani 1 2 d S T P . .
Ba2 Ba 0.04236(2) 0.98302(2) 0.11280(2) 0.02405(8) Uani 1 1 d . . . . .
C1 C 0.43921(15) 0.6481(4) 0.57880(17) 0.0274(10) Uani 1 1 d . . . . .
C2 C 0.39769(14) 0.7322(3) 0.56242(16) 0.0203(9) Uani 1 1 d . . . . .
C3 C 0.40323(15) 0.8075(4) 0.60659(16) 0.0246(10) Uani 1 1 d . . . . .
H3 H 0.432065 0.801688 0.647472 0.030 Uiso 1 1 calc R U . . .
C4 C 0.36728(15) 0.8903(4) 0.59156(15) 0.0235(9) Uani 1 1 d . . . . .
H4 H 0.372097 0.942118 0.622120 0.028 Uiso 1 1 calc R U . . .
C5 C 0.32367(14) 0.8999(3) 0.53207(15) 0.0169(8) Uani 1 1 d . . . . .
C6 C 0.31756(14) 0.8226(3) 0.48917(15) 0.0195(9) Uani 1 1 d . . . . .
H6 H 0.287564 0.825063 0.448991 0.023 Uiso 1 1 calc R U . . .
C7 C 0.35472(16) 0.7409(4) 0.50384(16) 0.0253(10) Uani 1 1 d . . . . .
H7 H 0.350447 0.690436 0.473035 0.030 Uiso 1 1 calc R U . . .
C8 C 0.28802(14) 1.0029(3) 0.51758(15) 0.0169(8) Uani 1 1 d . . . . .
C9 C 0.32532(14) 1.1056(3) 0.54045(15) 0.0176(8) Uani 1 1 d . . . . .
C10 C 0.33051(15) 1.1805(3) 0.58398(16) 0.0237(9) Uani 1 1 d . . . . .
H10 H 0.306758 1.178444 0.596762 0.028 Uiso 1 1 calc R U . . .
C11 C 0.36978(17) 1.2585(4) 0.60927(18) 0.0318(11) Uani 1 1 d . . . . .
H11 H 0.372504 1.308827 0.639364 0.038 Uiso 1 1 calc R U . . .
C12 C 0.40496(15) 1.2657(4) 0.59229(17) 0.0276(10) Uani 1 1 d . . . . .
C13 C 0.45042(19) 1.3455(4) 0.6249(2) 0.0404(13) Uani 1 1 d . . . . .
C14 C 0.39854(16) 1.1943(4) 0.54571(17) 0.0275(10) Uani 1 1 d . . . . .
H14 H 0.421144 1.200018 0.531368 0.033 Uiso 1 1 calc R U . . .
C15 C 0.35936(14) 1.1155(4) 0.52041(16) 0.0223(9) Uani 1 1 d . . . . .
H15 H 0.355533 1.067338 0.488959 0.027 Uiso 1 1 calc R U . . .
C16 C 0.24598(14) 1.0091(3) 0.44808(15) 0.0171(8) Uani 1 1 d . . . . .
C17 C 0.24537(14) 1.0897(3) 0.40914(15) 0.0198(9) Uani 1 1 d . . . . .
H17 H 0.271920 1.144417 0.424935 0.024 Uiso 1 1 calc R U . . .
C18 C 0.20654(14) 1.0918(4) 0.34733(16) 0.0230(9) Uani 1 1 d . . . . .
H18 H 0.207374 1.146536 0.321190 0.028 Uiso 1 1 calc R U . . .
C19 C 0.16664(14) 1.0148(3) 0.32352(15) 0.0181(9) Uani 1 1 d . . . . .
C20 C 0.12309(15) 1.0202(4) 0.25722(16) 0.0238(10) Uani 1 1 d . . . . .
C21 C 0.16640(14) 0.9354(4) 0.36234(15) 0.0213(9) Uani 1 1 d . . . . .
H21 H 0.139068 0.882685 0.346761 0.026 Uiso 1 1 calc R U . . .
C22 C 0.20553(14) 0.9321(4) 0.42357(16) 0.0219(9) Uani 1 1 d . . . . .
H22 H 0.204889 0.876372 0.449407 0.026 Uiso 1 1 calc R U . . .
C23 C 0.25941(14) 0.9972(3) 0.55176(16) 0.0199(9) Uani 1 1 d . . . . .
C24 C 0.26958(16) 0.9162(4) 0.59561(17) 0.0272(10) Uani 1 1 d . . . . .
H24 H 0.294644 0.859972 0.605071 0.033 Uiso 1 1 calc R U . . .
C25 C 0.24327(17) 0.9171(4) 0.62559(18) 0.0329(11) Uani 1 1 d . . . . .
H25 H 0.251198 0.861857 0.655876 0.040 Uiso 1 1 calc R U . . .
C26 C 0.20589(15) 0.9961(4) 0.61260(18) 0.0280(10) Uani 1 1 d . . . . .
C27 C 0.17872(16) 0.9969(4) 0.6469(2) 0.0341(11) Uani 1 1 d . . . . .
C28 C 0.19469(15) 1.0770(4) 0.56765(17) 0.0276(10) Uani 1 1 d . . . . .
H28 H 0.169182 1.132289 0.557837 0.033 Uiso 1 1 calc R U . . .
C29 C 0.22088(15) 1.0761(4) 0.53754(17) 0.0268(10) Uani 1 1 d . . . . .
H29 H 0.212457 1.130274 0.506594 0.032 Uiso 1 1 calc R U . . .
O1 O 0.47188(11) 0.6290(3) 0.63455(11) 0.0320(8) Uani 1 1 d . . . . .
O2 O 0.44130(12) 0.6026(3) 0.53591(12) 0.0443(9) Uani 1 1 d . . . . .
O3 O 0.47927(13) 1.3522(3) 0.60388(15) 0.0512(10) Uani 1 1 d . . . . .
O4 O 0.45809(14) 1.3921(3) 0.67152(15) 0.0582(11) Uani 1 1 d . . . . .
O5 O 0.08263(10) 0.9681(3) 0.24076(11) 0.0337(8) Uani 1 1 d . . . . .
O6 O 0.12871(10) 1.0798(3) 0.22085(11) 0.0320(8) Uani 1 1 d . . . . .
O7 O 0.14207(13) 1.0610(3) 0.62963(16) 0.0531(10) Uani 1 1 d . . . . .
O8 O 0.19358(12) 0.9240(3) 0.68856(14) 0.0488(10) Uani 1 1 d . . . . .
O9 O 0.0428(3) 0.9167(7) 0.0106(3) 0.059(2) Uiso 0.5 1 d . . P . .
H9A H 0.068304 0.899200 0.028904 0.088 Uiso 1 1 d . U . . .
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'
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'
H H 0.0000 0.0000 '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
O4 Ba1 O4 80.20(16) 7_576 8_475 ?
O4 Ba1 O5 85.38(11) 7_576 2 ?
O4 Ba1 O5 82.34(10) 8_475 2 ?
O4 Ba1 O5 82.34(10) 7_576 . ?
O4 Ba1 O5 85.38(11) 8_475 . ?
O5 Ba1 O5 163.92(15) 2 . ?
O4 Ba1 O1 141.88(10) 7_576 8_465 ?
O4 Ba1 O1 69.51(10) 8_475 8_465 ?
O5 Ba1 O1 111.96(8) 2 8_465 ?
O5 Ba1 O1 72.89(8) . 8_465 ?
O4 Ba1 O1 69.51(10) 7_576 7_566 ?
O4 Ba1 O1 141.88(10) 8_475 7_566 ?
O5 Ba1 O1 72.89(8) 2 7_566 ?
O5 Ba1 O1 111.96(8) . 7_566 ?
O1 Ba1 O1 146.83(13) 8_465 7_566 ?
O4 Ba1 Ba2 61.65(8) 7_576 2 ?
O4 Ba1 Ba2 106.41(8) 8_475 2 ?
O5 Ba1 Ba2 38.37(5) 2 2 ?
O5 Ba1 Ba2 138.50(5) . 2 ?
O1 Ba1 Ba2 148.61(6) 8_465 2 ?
O1 Ba1 Ba2 38.57(6) 7_566 2 ?
O4 Ba1 Ba2 106.41(8) 7_576 . ?
O4 Ba1 Ba2 61.65(8) 8_475 . ?
O5 Ba1 Ba2 138.49(5) 2 . ?
O5 Ba1 Ba2 38.37(5) . . ?
O1 Ba1 Ba2 38.57(6) 8_465 . ?
O1 Ba1 Ba2 148.61(6) 7_566 . ?
Ba2 Ba1 Ba2 165.557(12) 2 . ?
O3 Ba2 O9 120.10(17) 8_475 . ?
O3 Ba2 O2 74.55(11) 8_475 8_465 ?
O9 Ba2 O2 78.00(16) . 8_465 ?
O3 Ba2 O5 89.39(10) 8_475 . ?
O9 Ba2 O5 150.45(17) . . ?
O2 Ba2 O5 114.96(8) 8_465 . ?
O3 Ba2 O1 76.66(10) 8_475 8_465 ?
O9 Ba2 O1 116.64(17) . 8_465 ?
O2 Ba2 O1 45.92(7) 8_465 8_465 ?
O5 Ba2 O1 69.16(7) . 8_465 ?
O3 Ba2 O6 92.15(10) 8_475 . ?
O9 Ba2 O6 124.70(16) . . ?
O2 Ba2 O6 157.28(8) 8_465 . ?
O5 Ba2 O6 45.23(8) . . ?
O1 Ba2 O6 113.71(7) 8_465 . ?
O3 Ba2 O7 143.30(11) 8_475 6_575 ?
O9 Ba2 O7 62.97(16) . 6_575 ?
O2 Ba2 O7 135.44(10) 8_465 6_575 ?
O5 Ba2 O7 92.77(9) . 6_575 ?
O1 Ba2 O7 137.70(10) 8_465 6_575 ?
O6 Ba2 O7 64.88(9) . 6_575 ?
O3 Ba2 O9 56.83(15) 8_475 5_575 ?
O9 Ba2 O9 63.9(3) . 5_575 ?
O2 Ba2 O9 53.93(16) 8_465 5_575 ?
O5 Ba2 O9 145.55(15) . 5_575 ?
O1 Ba2 O9 94.17(15) 8_465 5_575 ?
O6 Ba2 O9 132.82(16) . 5_575 ?
O7 Ba2 O9 117.89(16) 6_575 5_575 ?
O3 Ba2 C1 76.76(11) 8_475 8_465 ?
O9 Ba2 C1 96.28(17) . 8_465 ?
O2 Ba2 C1 23.15(8) 8_465 8_465 ?
O5 Ba2 C1 92.15(9) . 8_465 ?
O1 Ba2 C1 23.01(8) 8_465 8_465 ?
O6 Ba2 C1 136.55(9) . 8_465 ?
O7 Ba2 C1 139.63(11) 6_575 8_465 ?
O9 Ba2 C1 74.93(16) 5_575 8_465 ?
O3 Ba2 C20 94.06(10) 8_475 . ?
O9 Ba2 C20 138.76(17) . . ?
O2 Ba2 C20 137.47(9) 8_465 . ?
O5 Ba2 C20 22.64(9) . . ?
O1 Ba2 C20 91.78(9) 8_465 . ?
O6 Ba2 C20 23.04(9) . . ?
O7 Ba2 C20 75.86(10) 6_575 . ?
O9 Ba2 C20 147.69(16) 5_575 . ?
C1 Ba2 C20 114.79(10) 8_465 . ?
O3 Ba2 Ba1 69.54(8) 8_475 . ?
O9 Ba2 Ba1 152.26(16) . . ?
O2 Ba2 Ba1 80.37(5) 8_465 . ?
O5 Ba2 Ba1 36.11(5) . . ?
O1 Ba2 Ba1 36.81(5) 8_465 . ?
O6 Ba2 Ba1 77.70(5) . . ?
O7 Ba2 Ba1 126.79(7) 6_575 . ?
O9 Ba2 Ba1 115.25(14) 5_575 . ?
C1 Ba2 Ba1 58.98(7) 8_465 . ?
C20 Ba2 Ba1 57.50(7) . . ?
O1 C1 O2 122.7(4) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 Ba2 62.2(2) . 8_566 ?
O2 C1 Ba2 61.5(2) . 8_566 ?
C2 C1 Ba2 166.8(3) . 8_566 ?
C7 C2 C3 118.4(4) . . ?
C7 C2 C1 122.1(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C8 124.2(3) . . ?
C4 C5 C8 117.7(3) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 121.0(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C23 C8 C16 106.7(3) . . ?
C23 C8 C5 111.8(3) . . ?
C16 C8 C5 111.0(3) . . ?
C23 C8 C9 110.2(3) . . ?
C16 C8 C9 112.7(3) . . ?
C5 C8 C9 104.5(3) . . ?
C10 C9 C15 117.7(4) . . ?
C10 C9 C8 123.9(3) . . ?
C15 C9 C8 118.0(3) . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C14 117.8(4) . . ?
C11 C12 C13 120.7(4) . . ?
C14 C12 C13 121.4(4) . . ?
O4 C13 O3 125.6(5) . . ?
O4 C13 C12 117.5(5) . . ?
O3 C13 C12 116.7(4) . . ?
C15 C14 C12 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C12 C14 H14 119.8 . . ?
C14 C15 C9 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C9 C15 H15 119.5 . . ?
C17 C16 C22 117.8(3) . . ?
C17 C16 C8 123.5(3) . . ?
C22 C16 C8 118.6(3) . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C21 C19 C18 118.7(3) . . ?
C21 C19 C20 120.5(4) . . ?
C18 C19 C20 120.8(3) . . ?
O5 C20 O6 122.6(3) . . ?
O5 C20 C19 118.9(3) . . ?
O6 C20 C19 118.5(4) . . ?
O5 C20 Ba2 61.74(19) . . ?
O6 C20 Ba2 62.78(19) . . ?
C19 C20 Ba2 167.2(3) . . ?
C22 C21 C19 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C19 C21 H21 119.7 . . ?
C21 C22 C16 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C16 C22 H22 119.4 . . ?
C24 C23 C29 118.0(4) . . ?
C24 C23 C8 123.2(4) . . ?
C29 C23 C8 118.8(3) . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 121.9(4) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C28 118.2(4) . . ?
C25 C26 C27 120.8(4) . . ?
C28 C26 C27 121.0(4) . . ?
O7 C27 O8 125.5(4) . . ?
O7 C27 C26 118.5(4) . . ?
O8 C27 C26 115.8(4) . . ?
C29 C28 C26 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C26 C28 H28 120.0 . . ?
C28 C29 C23 121.5(4) . . ?
C28 C29 H29 119.3 . . ?
C23 C29 H29 119.3 . . ?
C1 O1 Ba1 153.0(3) . 7_566 ?
C1 O1 Ba2 94.8(2) . 8_566 ?
Ba1 O1 Ba2 104.62(8) 7_566 8_566 ?
C1 O2 Ba2 95.3(2) . 8_566 ?
C13 O3 Ba2 130.5(3) . 8_576 ?
C13 O4 Ba1 148.2(3) . 7_576 ?
C20 O5 Ba1 148.7(3) . . ?
C20 O5 Ba2 95.6(2) . . ?
Ba1 O5 Ba2 105.52(8) . . ?
C20 O6 Ba2 94.2(2) . . ?
C27 O7 Ba2 129.0(3) . 6_576 ?
Ba2 O9 Ba2 116.1(3) . 5_575 ?
Ba2 O9 H9A 91.0(6) . . ?
Ba2 O9 H9A 147.3(7) 5_575 . ?
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 O4 2.676(3) 7_576 ?
Ba1 O4 2.676(3) 8_475 ?
Ba1 O5 2.704(3) 2 ?
Ba1 O5 2.704(3) . ?
Ba1 O1 2.738(2) 8_465 ?
Ba1 O1 2.738(2) 7_566 ?
Ba2 O3 2.685(3) 8_475 ?
Ba2 O9 2.765(7) . ?
Ba2 O2 2.834(3) 8_465 ?
Ba2 O5 2.848(2) . ?
Ba2 O1 2.848(3) 8_465 ?
Ba2 O6 2.869(3) . ?
Ba2 O7 2.905(3) 6_575 ?
Ba2 O9 3.082(7) 5_575 ?
Ba2 C1 3.209(4) 8_465 ?
C1 O1 1.259(4) . ?
C1 O2 1.267(5) . ?
C1 C2 1.496(5) . ?
C2 C7 1.380(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.375(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(5) . ?
C5 C8 1.554(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C23 1.547(5) . ?
C8 C16 1.553(5) . ?
C8 C9 1.563(5) . ?
C9 C10 1.378(5) . ?
C9 C15 1.400(5) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9500 . ?
C12 C14 1.400(6) . ?
C12 C13 1.519(6) . ?
C13 O4 1.230(5) . ?
C13 O3 1.267(6) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 C22 1.397(5) . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.383(5) . ?
C19 C20 1.507(5) . ?
C20 O5 1.244(5) . ?
C20 O6 1.263(5) . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C29 1.400(6) . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(6) . ?
C25 H25 0.9500 . ?
C26 C28 1.404(6) . ?
C26 C27 1.511(6) . ?
C27 O7 1.232(5) . ?
C27 O8 1.263(5) . ?
C28 C29 1.389(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
O9 H9A 0.697(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -166.1(4) . . . . ?
O2 C1 C2 C7 16.9(6) . . . . ?
Ba2 C1 C2 C7 103.3(11) 8_566 . . . ?
O1 C1 C2 C3 16.8(6) . . . . ?
O2 C1 C2 C3 -160.3(4) . . . . ?
Ba2 C1 C2 C3 -73.9(12) 8_566 . . . ?
C7 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C3 C4 175.6(4) . . . . ?
C2 C3 C4 C5 1.4(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C3 C4 C5 C8 -174.0(4) . . . . ?
C4 C5 C6 C7 -2.9(6) . . . . ?
C8 C5 C6 C7 171.6(4) . . . . ?
C3 C2 C7 C6 -0.4(6) . . . . ?
C1 C2 C7 C6 -177.6(4) . . . . ?
C5 C6 C7 C2 2.7(6) . . . . ?
C6 C5 C8 C23 117.0(4) . . . . ?
C4 C5 C8 C23 -68.5(4) . . . . ?
C6 C5 C8 C16 -2.0(5) . . . . ?
C4 C5 C8 C16 172.4(3) . . . . ?
C6 C5 C8 C9 -123.8(4) . . . . ?
C4 C5 C8 C9 50.6(4) . . . . ?
C23 C8 C9 C10 -1.2(5) . . . . ?
C16 C8 C9 C10 117.8(4) . . . . ?
C5 C8 C9 C10 -121.5(4) . . . . ?
C23 C8 C9 C15 171.8(3) . . . . ?
C16 C8 C9 C15 -69.2(4) . . . . ?
C5 C8 C9 C15 51.5(4) . . . . ?
C15 C9 C10 C11 -3.5(6) . . . . ?
C8 C9 C10 C11 169.5(4) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C14 3.1(6) . . . . ?
C10 C11 C12 C13 -174.6(4) . . . . ?
C11 C12 C13 O4 9.1(7) . . . . ?
C14 C12 C13 O4 -168.5(4) . . . . ?
C11 C12 C13 O3 -175.7(4) . . . . ?
C14 C12 C13 O3 6.7(7) . . . . ?
C11 C12 C14 C15 -3.4(6) . . . . ?
C13 C12 C14 C15 174.3(4) . . . . ?
C12 C14 C15 C9 0.3(6) . . . . ?
C10 C9 C15 C14 3.1(6) . . . . ?
C8 C9 C15 C14 -170.3(3) . . . . ?
C23 C8 C16 C17 128.5(4) . . . . ?
C5 C8 C16 C17 -109.5(4) . . . . ?
C9 C8 C16 C17 7.4(5) . . . . ?
C23 C8 C16 C22 -49.3(4) . . . . ?
C5 C8 C16 C22 72.8(4) . . . . ?
C9 C8 C16 C22 -170.4(3) . . . . ?
C22 C16 C17 C18 -1.8(6) . . . . ?
C8 C16 C17 C18 -179.5(4) . . . . ?
C16 C17 C18 C19 1.7(6) . . . . ?
C17 C18 C19 C21 -0.5(6) . . . . ?
C17 C18 C19 C20 177.0(4) . . . . ?
C21 C19 C20 O5 13.9(6) . . . . ?
C18 C19 C20 O5 -163.5(4) . . . . ?
C21 C19 C20 O6 -167.8(4) . . . . ?
C18 C19 C20 O6 14.8(6) . . . . ?
C21 C19 C20 Ba2 -75.4(13) . . . . ?
C18 C19 C20 Ba2 107.2(13) . . . . ?
C18 C19 C21 C22 -0.8(6) . . . . ?
C20 C19 C21 C22 -178.2(4) . . . . ?
C19 C21 C22 C16 0.7(6) . . . . ?
C17 C16 C22 C21 0.6(6) . . . . ?
C8 C16 C22 C21 178.4(3) . . . . ?
C16 C8 C23 C24 128.8(4) . . . . ?
C5 C8 C23 C24 7.2(5) . . . . ?
C9 C8 C23 C24 -108.5(4) . . . . ?
C16 C8 C23 C29 -50.3(4) . . . . ?
C5 C8 C23 C29 -171.8(3) . . . . ?
C9 C8 C23 C29 72.4(4) . . . . ?
C29 C23 C24 C25 -2.3(6) . . . . ?
C8 C23 C24 C25 178.7(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C24 C25 C26 C28 0.1(7) . . . . ?
C24 C25 C26 C27 -178.6(4) . . . . ?
C25 C26 C27 O7 -172.5(4) . . . . ?
C28 C26 C27 O7 8.9(7) . . . . ?
C25 C26 C27 O8 2.1(7) . . . . ?
C28 C26 C27 O8 -176.5(4) . . . . ?
C25 C26 C28 C29 0.0(6) . . . . ?
C27 C26 C28 C29 178.7(4) . . . . ?
C26 C28 C29 C23 -1.3(6) . . . . ?
C24 C23 C29 C28 2.4(6) . . . . ?
C8 C23 C29 C28 -178.5(4) . . . . ?
O2 C1 O1 Ba1 -124.4(5) . . . 7_566 ?
C2 C1 O1 Ba1 58.7(8) . . . 7_566 ?
Ba2 C1 O1 Ba1 -136.3(6) 8_566 . . 7_566 ?
O2 C1 O1 Ba2 11.9(5) . . . 8_566 ?
C2 C1 O1 Ba2 -165.0(3) . . . 8_566 ?
O1 C1 O2 Ba2 -12.0(5) . . . 8_566 ?
C2 C1 O2 Ba2 164.9(3) . . . 8_566 ?
O4 C13 O3 Ba2 -28.7(8) . . . 8_576 ?
C12 C13 O3 Ba2 156.5(3) . . . 8_576 ?
O3 C13 O4 Ba1 27.4(11) . . . 7_576 ?
C12 C13 O4 Ba1 -157.8(4) . . . 7_576 ?
O6 C20 O5 Ba1 -116.5(5) . . . . ?
C19 C20 O5 Ba1 61.7(7) . . . . ?
Ba2 C20 O5 Ba1 -132.9(5) . . . . ?
O6 C20 O5 Ba2 16.3(5) . . . . ?
C19 C20 O5 Ba2 -165.4(3) . . . . ?
O5 C20 O6 Ba2 -16.2(4) . . . . ?
C19 C20 O6 Ba2 165.6(3) . . . . ?
O8 C27 O7 Ba2 -39.1(7) . . . 6_576 ?
C26 C27 O7 Ba2 135.0(3) . . . 6_576 ?
