#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/62/2016237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2016237
loop_
_publ_author_name
'Gabriela Leyva'
'Griselda Polla'
'María Teresa Garland '
'Ricardo Baggio'
_publ_section_title
;
 [Ba₆(C₂H₃O₂)₁₂(H₂O)~3.5~], a new hydrate of barium acetate
;
_journal_coeditor_code           BM3038
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m534
_journal_page_last               m536
_journal_paper_doi               10.1107/S0108270107048433
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba6 (C2 H3 O2)12 (H2 O)3.5]'
_chemical_formula_moiety         'C24 H43 Ba6 O27.50'
_chemical_formula_sum            'C24 H43 Ba6 O27.5'
_chemical_formula_weight         1595.62
_chemical_name_systematic
;triaquahemiaquadi-μ₅-acetato-tri-μ₄-acetato-tri-μ₃-acetato-tri-μ₂-
acetato-μ₂-acetato-hexabarium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.040(3)
_cell_length_b                   19.903(4)
_cell_length_c                   17.721(4)
_cell_measurement_reflns_used    8703
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.39
_cell_volume                     4552(2)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material
'SHELXTL-NT (Bruker, 2001) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART? CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38138
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.193
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10282
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0378P)²+2.7573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                8906
_reflns_number_total             10282
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bm3038.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4551.6(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H43 Ba6 O27.50'
_cod_database_code               2016237
_cod_database_fobs_code          2016237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba1 0.41960(3) 0.467956(17) 0.30949(2) 0.03100(9) Uani d . 1 . .
Ba Ba2 0.29624(3) 0.271290(16) 0.002437(19) 0.02498(8) Uani d . 1 . .
Ba Ba3 0.33300(3) 0.108571(17) 0.173896(19) 0.02673(9) Uani d . 1 . .
Ba Ba4 0.54205(2) 0.280167(16) 0.259917(19) 0.02372(8) Uani d . 1 . .
Ba Ba5 0.25680(2) 0.065510(16) -0.088808(19) 0.02378(8) Uani d . 1 . .
Ba Ba6 0.71783(2) 0.088388(17) 0.27067(2) 0.02498(8) Uani d . 1 . .
O O1A 0.3258(3) 0.6028(2) 0.2779(3) 0.0428(11) Uani d . 1 . .
O O2A 0.4270(3) 0.5761(2) 0.2141(3) 0.0439(11) Uani d . 1 A .
C C1A 0.3576(5) 0.6108(3) 0.2222(4) 0.0350(14) Uani d . 1 . .
C C2A 0.3080(7) 0.6654(4) 0.1585(5) 0.070(2) Uani d . 1 A .
H H2AA 0.2449 0.6803 0.1622 0.105 Uiso calc R 1 . .
H H2AB 0.2930 0.6478 0.1046 0.105 Uiso calc R 1 . .
H H2AC 0.3549 0.7027 0.1685 0.105 Uiso calc R 1 . .
O O1B 0.2160(4) -0.0141(2) 0.1145(3) 0.0531(13) Uani d . 1 . .
O O2B 0.3324(3) -0.0022(2) 0.0620(2) 0.0375(10) Uani d . 1 . .
C C1B 0.2814(5) -0.0379(3) 0.0904(3) 0.0341(14) Uani d . 1 . .
C C2B 0.2993(6) -0.1125(3) 0.0972(5) 0.0540(19) Uani d . 1 . .
H H2BA 0.2339 -0.1353 0.0789 0.081 Uiso calc R 1 . .
H H2BB 0.3398 -0.1241 0.1533 0.081 Uiso calc R 1 . .
H H2BC 0.3356 -0.1256 0.0636 0.081 Uiso calc R 1 . .
O O1C 0.4515(4) 0.1729(3) 0.3126(3) 0.0554(14) Uani d . 1 A .
O O2C 0.5943(4) 0.2083(3) 0.4092(3) 0.0573(14) Uani d . 1 . .
C C1C 0.5166(5) 0.1711(3) 0.3843(4) 0.0369(14) Uani d . 1 . .
C C2C 0.4966(6) 0.1264(4) 0.4452(4) 0.064(2) Uani d . 1 A .
H H2CA 0.5614 0.1120 0.4865 0.096 Uiso calc R 1 . .
H H2CB 0.4575 0.0878 0.4173 0.096 Uiso calc R 1 . .
H H2CC 0.4581 0.1508 0.4705 0.096 Uiso calc R 1 . .
O O1D 0.0750(3) 0.0816(2) -0.2460(2) 0.0370(10) Uani d D 1 . .
O O2D 0.2057(3) 0.0392(2) -0.2693(3) 0.0415(11) Uani d D 1 . .
C C1D 0.1121(5) 0.0531(3) -0.2918(3) 0.0304(13) Uani d . 1 . .
C C2D 0.0377(6) 0.0352(3) -0.3779(4) 0.0479(18) Uani d . 1 . .
H H2DA -0.0279 0.0226 -0.3773 0.072 Uiso calc RD 1 . .
H H2DB 0.0653 -0.0016 -0.3979 0.072 Uiso calc RD 1 . .
H H2DC 0.0286 0.0734 -0.4133 0.072 Uiso calc R 1 . .
O O1E 0.1032(3) -0.0375(2) -0.1021(3) 0.0370(10) Uani d . 1 . .
O O2E 0.2237(3) -0.0661(2) -0.1455(2) 0.0363(10) Uani d . 1 . .
C C1E 0.1496(5) -0.0807(3) -0.1267(3) 0.0306(13) Uani d . 1 . .
C C2E 0.1179(6) -0.1538(3) -0.1326(4) 0.0471(17) Uani d . 1 . .
H H2EA 0.0441 -0.1568 -0.1496 0.071 Uiso calc R 1 . .
H H2EB 0.1514 -0.1748 -0.0799 0.071 Uiso calc R 1 . .
H H2EC 0.1380 -0.1762 -0.1720 0.071 Uiso calc R 1 . .
O O1F 0.7352(3) 0.2245(2) 0.2716(3) 0.0447(12) Uani d . 1 A .
O O2F 0.7609(3) 0.3065(2) 0.3594(2) 0.0336(9) Uani d . 1 . .
C C1F 0.7853(4) 0.2743(3) 0.3090(3) 0.0277(12) Uani d . 1 . .
C C2F 0.8785(5) 0.2968(4) 0.2933(4) 0.0491(18) Uani d . 1 A .
H H2FA 0.9180 0.2582 0.2903 0.074 Uiso calc R 1 . .
H H2FB 0.9209 0.3255 0.3372 0.074 Uiso calc R 1 . .
H H2FC 0.8560 0.3209 0.2423 0.074 Uiso calc R 1 . .
O O1G 0.2631(4) 0.3971(2) 0.0529(3) 0.0433(11) Uani d . 1 . .
O O2G 0.2691(4) 0.4012(2) -0.0689(3) 0.0493(12) Uani d . 1 . .
C C1G 0.2633(5) 0.4298(3) -0.0081(4) 0.0391(15) Uani d . 1 . .
C C2G 0.2565(7) 0.5050(3) -0.0078(5) 0.066(2) Uani d . 1 . .
H H2GA 0.1965 0.5182 0.0018 0.098 Uiso calc R 1 . .
H H2GB 0.2513 0.5223 -0.0599 0.098 Uiso calc R 1 . .
H H2GC 0.3176 0.5228 0.0350 0.098 Uiso calc R 1 . .
O O1H 0.3580(3) 0.3354(2) 0.2557(3) 0.0412(11) Uani d . 1 A .
O O2H 0.3283(3) 0.2543(2) 0.1638(2) 0.0308(9) Uani d . 1 A .
C C1H 0.2989(4) 0.2961(3) 0.2038(3) 0.0285(12) Uani d . 1 . .
C C2H 0.1850(5) 0.2988(4) 0.1854(5) 0.058(2) Uani d . 1 A .
H H2HA 0.1492 0.3196 0.1328 0.087 Uiso calc R 1 . .
H H2HB 0.1739 0.3246 0.2270 0.087 Uiso calc R 1 . .
H H2HC 0.1592 0.2541 0.1845 0.087 Uiso calc R 1 . .
O O1I 0.4191(4) 0.0041(3) 0.2828(4) 0.0674(16) Uani d . 1 A .
O O2I 0.5612(4) 0.0072(3) 0.2623(4) 0.0731(18) Uani d . 1 A .
C C1I 0.5040(5) -0.0193(3) 0.2915(4) 0.0394(15) Uani d . 1 . .
C C2I 0.5351(6) -0.0837(4) 0.3357(6) 0.072(3) Uani d . 1 A .
H H2IA 0.5250 -0.0815 0.3862 0.108 Uiso calc R 1 . .
H H2IB 0.6069 -0.0922 0.3475 0.108 Uiso calc R 1 . .
H H2IC 0.4937 -0.1194 0.3023 0.108 Uiso calc R 1 . .
O O1J 0.5313(3) 0.1479(2) 0.1672(2) 0.0375(10) Uani d . 1 A .
O O2J 0.3988(3) 0.1464(2) 0.0469(2) 0.0316(9) Uani d . 1 A .
C C1J 0.4943(4) 0.1462(3) 0.0894(3) 0.0284(12) Uani d . 1 . .
C C2J 0.5669(5) 0.1434(4) 0.0460(4) 0.0433(16) Uani d . 1 A .
H H2JA 0.5354 0.1649 -0.0065 0.065 Uiso calc R 1 . .
H H2JB 0.5816 0.0973 0.0384 0.065 Uiso calc R 1 . .
H H2JC 0.6303 0.1660 0.0783 0.065 Uiso calc R 1 . .
O O1K 0.4705(4) 0.2987(3) -0.0308(3) 0.0494(12) Uani d . 1 A .
O O2K 0.5107(3) 0.2971(2) 0.1024(2) 0.0377(10) Uani d . 1 A .
C C1K 0.5350(5) 0.3043(3) 0.0414(4) 0.0335(13) Uani d . 1 . .
C C2K 0.6452(6) 0.3200(4) 0.0566(5) 0.061(2) Uani d . 1 A .
H H2KA 0.6902 0.3004 0.1077 0.091 Uiso calc R 1 . .
H H2KB 0.6549 0.3678 0.0589 0.091 Uiso calc R 1 . .
H H2KC 0.6614 0.3019 0.0128 0.091 Uiso calc R 1 . .
O O1L 0.0663(3) 0.1279(2) -0.1012(2) 0.0346(10) Uani d . 1 . .
O O2L 0.1865(3) 0.1528(2) 0.0186(2) 0.0406(11) Uani d . 1 . .
C C1L 0.0932(4) 0.1494(3) -0.0295(4) 0.0306(13) Uani d . 1 . .
C C2L 0.0114(6) 0.1716(5) 0.0005(5) 0.068(3) Uani d . 1 . .
H H2LA -0.0528 0.1789 -0.0456 0.102 Uiso calc R 1 . .
H H2LB 0.0330 0.2125 0.0312 0.102 Uiso calc R 1 . .
H H2LC 0.0020 0.1373 0.0351 0.102 Uiso calc R 1 . .
O O1W 0.9217(3) 0.1232(3) 0.3323(3) 0.0422(11) Uani d D 1 A .
H H1WA 0.970(3) 0.112(4) 0.317(3) 0.063 Uiso d D 1 . .
H H1WB 0.945(4) 0.135(4) 0.3822(15) 0.063 Uiso d D 1 . .
O O2W 0.4395(4) 0.0299(3) -0.1132(3) 0.0523(13) Uani d D 1 . .
H H2WA 0.5026(17) 0.027(4) -0.081(3) 0.078 Uiso d D 1 . .
H H2WB 0.431(5) 0.028(4) -0.1631(11) 0.078 Uiso d D 1 . .
O O3W 0.2406(4) 0.4713(3) 0.1754(3) 0.0574(14) Uani d D 1 A .
H H3WA 0.241(5) 0.446(4) 0.137(4) 0.086 Uiso d D 1 . .
H H3WB 0.180(3) 0.475(4) 0.175(5) 0.086 Uiso d D 1 . .
O O4W 0.4909(15) 0.4867(11) 0.4863(10) 0.055(4) Uani d PD 0.50 A -1
H H4WB 0.556(3) 0.483(10) 0.515(9) 0.082 Uiso d PD 0.50 B -1
H H4WA 0.457(11) 0.474(10) 0.514(8) 0.082 Uiso d PD 0.50 C -1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3W Ba1 O1B . 4_666 80.98(16)
O3W Ba1 O2A . . 71.83(16)
O1B Ba1 O2A 4_666 . 113.43(13)
O3W Ba1 O1L . 2 137.68(15)
O1B Ba1 O1L 4_666 2 107.97(13)
O2A Ba1 O1L . 2 132.92(12)
O3W Ba1 O1E . 2 144.56(16)
O1B Ba1 O1E 4_666 2 108.89(14)
O2A Ba1 O1E . 2 73.08(13)
O1L Ba1 O1E 2 2 73.14(12)
O3W Ba1 O1H . . 70.74(15)
O1B Ba1 O1H 4_666 . 96.18(14)
O2A Ba1 O1H . . 126.98(14)
O1L Ba1 O1H 2 . 67.23(12)
O1E Ba1 O1H 2 . 138.02(12)
O3W Ba1 O1D . 2 105.97(14)
O1B Ba1 O1D 4_666 2 165.55(13)
O2A Ba1 O1D . 2 80.96(12)
O1L Ba1 O1D 2 2 58.31(11)
O1E Ba1 O1D 2 2 73.00(12)
O1H Ba1 O1D . 2 74.85(12)
O3W Ba1 O1A . . 67.52(15)
O1B Ba1 O1A 4_666 . 68.35(13)
O2A Ba1 O1A . . 45.23(12)
O1L Ba1 O1A 2 . 154.69(12)
O1E Ba1 O1A 2 . 84.26(12)
O1H Ba1 O1A . . 137.15(13)
O1D Ba1 O1A 2 . 125.89(11)
O3W Ba1 O4W . . 138.7(4)
O1B Ba1 O4W 4_666 . 57.9(4)
O2A Ba1 O4W . . 118.6(4)
O1L Ba1 O4W 2 . 67.3(5)
O1E Ba1 O4W 2 . 59.0(4)
O1H Ba1 O4W . . 114.4(4)
O1D Ba1 O4W 2 . 115.0(4)
O1A Ba1 O4W . . 91.5(5)
O2C Ba2 O2H 2_454 . 111.09(15)
O2C Ba2 O1G 2_454 . 77.92(14)
O2H Ba2 O1G . . 75.71(12)
O2C Ba2 O1K 2_454 . 129.88(15)
O2H Ba2 O1K . . 116.66(12)
O1G Ba2 O1K . . 99.46(15)
O2C Ba2 O2J 2_454 . 127.01(13)
O2H Ba2 O2J . . 75.15(11)
O1G Ba2 O2J . . 147.22(12)
O1K Ba2 O2J . . 80.67(13)
O2C Ba2 O2G 2_454 . 70.44(16)
O2H Ba2 O2G . . 121.12(12)
O1G Ba2 O2G . . 46.14(12)
O1K Ba2 O2G . . 72.66(14)
O2J Ba2 O2G . . 152.92(12)
O2C Ba2 O2F 2_454 2_454 76.30(13)
O2H Ba2 O2F . 2_454 139.81(12)
O1G Ba2 O2F . 2_454 142.26(12)
O1K Ba2 O2F . 2_454 77.17(13)
O2J Ba2 O2F . 2_454 70.12(11)
O2G Ba2 O2F . 2_454 98.83(12)
O2C Ba2 O2K 2_454 . 161.04(14)
O2H Ba2 O2K . . 71.17(12)
O1G Ba2 O2K . . 84.71(13)
O1K Ba2 O2K . . 45.68(12)
O2J Ba2 O2K . . 71.94(12)
O2G Ba2 O2K . . 92.06(13)
O2F Ba2 O2K 2_454 . 114.78(12)
O2C Ba2 O2L 2_454 . 73.16(15)
O2H Ba2 O2L . . 70.74(12)
O1G Ba2 O2L . . 122.94(13)
O1K Ba2 O2L . . 136.64(14)
O2J Ba2 O2L . . 59.19(12)
O2G Ba2 O2L . . 143.52(13)
O2F Ba2 O2L 2_454 . 74.41(12)
O2K Ba2 O2L . . 123.65(11)
O1A Ba3 O1C 4_656 . 91.28(15)
O1A Ba3 O1I 4_656 . 86.27(15)
O1C Ba3 O1I . . 77.15(17)
O1A Ba3 O2L 4_656 . 86.95(13)
O1C Ba3 O2L . . 133.38(14)
O1I Ba3 O2L . . 148.86(15)
O1A Ba3 O2J 4_656 . 146.14(12)
O1C Ba3 O2J . . 108.64(13)
O1I Ba3 O2J . . 124.07(14)
O2L Ba3 O2J . . 59.39(11)
O1A Ba3 O1B 4_656 . 69.90(13)
O1C Ba3 O1B . . 142.30(14)
O1I Ba3 O1B . . 69.51(17)
O2L Ba3 O1B . . 79.61(14)
O2J Ba3 O1B . . 104.44(12)
O1A Ba3 O2H 4_656 . 93.48(12)
O1C Ba3 O2H . . 64.62(13)
O1I Ba3 O2H . . 141.76(15)
O2L Ba3 O2H . . 69.00(11)
O2J Ba3 O2H . . 72.23(11)
O1B Ba3 O2H . . 145.34(13)
O1A Ba3 O1J 4_656 . 160.48(13)
O1C Ba3 O1J . . 69.82(14)
O1I Ba3 O1J . . 93.90(14)
O2L Ba3 O1J . . 102.31(12)
O2J Ba3 O1J . . 44.83(11)
O1B Ba3 O1J . . 128.32(13)
O2H Ba3 O1J . . 74.37(11)
O1A Ba3 O2B 4_656 . 113.39(12)
O1C Ba3 O2B . . 143.49(15)
O1I Ba3 O2B . . 78.07(15)
O2L Ba3 O2B . . 76.89(12)
O2J Ba3 O2B . . 65.43(11)
O1B Ba3 O2B . . 43.85(12)
O2H Ba3 O2B . . 135.06(11)
O1J Ba3 O2B . . 85.64(12)
O2K Ba4 O1H . . 98.82(13)
O2K Ba4 O1D . 2 78.39(12)
O1H Ba4 O1D . 2 77.08(13)
O2K Ba4 O1C . . 122.03(13)
O1H Ba4 O1C . . 76.89(15)
O1D Ba4 O1C 2 . 149.07(14)
O2K Ba4 O2C . . 156.01(15)
O1H Ba4 O2C . . 96.91(15)
O1D Ba4 O2C 2 . 122.98(13)
O1C Ba4 O2C . . 45.23(12)
O2K Ba4 O2H . . 72.40(12)
O1H Ba4 O2H . . 46.20(11)
O1D Ba4 O2H 2 . 107.81(12)
O1C Ba4 O2H . . 63.66(12)
O2C Ba4 O2H . . 106.85(12)
O2K Ba4 O1F . . 83.44(14)
O1H Ba4 O1F . . 177.56(13)
O1D Ba4 O1F 2 . 102.57(12)
O1C Ba4 O1F . . 102.73(15)
O2C Ba4 O1F . . 81.24(15)
O2H Ba4 O1F . . 135.83(11)
O2K Ba4 O2F . . 107.99(12)
O1H Ba4 O2F . . 133.59(12)
O1D Ba4 O2F 2 . 72.32(12)
O1C Ba4 O2F . . 116.04(12)
O2C Ba4 O2F . . 72.79(12)
O2H Ba4 O2F . . 179.61(11)
O1F Ba4 O2F . . 44.36(11)
O2K Ba4 O1L . 2 134.83(12)
O1H Ba4 O1L . 2 65.28(12)
O1D Ba4 O1L 2 2 57.31(11)
O1C Ba4 O1L . 2 96.37(13)
O2C Ba4 O1L . 2 68.63(14)
O2H Ba4 O1L . 2 110.80(11)
O1F Ba4 O1L . 2 112.45(12)
O2F Ba4 O1L . 2 68.94(11)
O2K Ba4 O1J . . 66.16(12)
O1H Ba4 O1J . . 118.31(11)
O1D Ba4 O1J 2 . 142.69(11)
O1C Ba4 O1J . . 66.19(13)
O2C Ba4 O1J . . 90.42(14)
O2H Ba4 O1J . . 73.02(11)
O1F Ba4 O1J . . 63.42(11)
O2F Ba4 O1J . . 107.11(11)
O1L Ba4 O1J 2 . 159.00(11)
O2F Ba5 O2E 2_454 . 141.70(12)
O2F Ba5 O2B 2_454 . 136.29(12)
O2E Ba5 O2B . . 80.70(12)
O2F Ba5 O2W 2_454 . 92.40(14)
O2E Ba5 O2W . . 75.13(14)
O2B Ba5 O2W . . 89.97(14)
O2F Ba5 O1L 2_454 . 73.29(12)
O2E Ba5 O1L . . 111.15(12)
O2B Ba5 O1L . . 105.76(12)
O2W Ba5 O1L . . 163.68(14)
O2F Ba5 O1E 2_454 . 138.19(12)
O2E Ba5 O1E . . 45.16(11)
O2B Ba5 O1E . . 74.31(12)
O2W Ba5 O1E . . 119.54(14)
O1L Ba5 O1E . . 70.22(12)
O2F Ba5 O2J 2_454 . 70.36(11)
O2E Ba5 O2J . . 141.09(12)
O2B Ba5 O2J . . 66.48(11)
O2W Ba5 O2J . . 84.19(13)
O1L Ba5 O2J . . 97.90(11)
O1E Ba5 O2J . . 134.06(11)
O2F Ba5 O1D 2_454 . 72.89(11)
O2E Ba5 O1D . . 78.60(12)
O2B Ba5 O1D . . 144.24(12)
O2W Ba5 O1D . . 112.18(13)
O1L Ba5 O1D . . 56.71(11)
O1E Ba5 O1D . . 70.39(12)
O2J Ba5 O1D . . 140.24(11)
O2F Ba5 O2L 2_454 . 74.24(12)
O2E Ba5 O2L . . 136.21(12)
O2B Ba5 O2L . . 76.72(12)
O2W Ba5 O2L . . 140.87(13)
O1L Ba5 O2L . . 43.46(11)
O1E Ba5 O2L . . 92.35(11)
O2J Ba5 O2L . . 56.71(11)
O1D Ba5 O2L . . 98.99(11)
O2F Ba5 O2D 2_454 . 80.41(12)
O2E Ba5 O2D . . 61.30(12)
O2B Ba5 O2D . . 139.97(12)
O2W Ba5 O2D . . 69.56(13)
O1L Ba5 O2D . . 99.65(11)
O1E Ba5 O2D . . 86.17(12)
O2J Ba5 O2D . . 139.66(11)
O1D Ba5 O2D . . 43.06(11)
O2L Ba5 O2D . . 139.85(11)
O2G Ba6 O2I 2 . 88.67(16)
O2G Ba6 O2E 2 3_655 148.78(14)
O2I Ba6 O2E . 3_655 111.41(15)
O2G Ba6 O1F 2 . 85.98(14)
O2I Ba6 O1F . . 131.98(16)
O2E Ba6 O1F 3_655 . 96.54(13)
O2G Ba6 O1W 2 . 75.60(15)
O2I Ba6 O1W . . 152.22(18)
O2E Ba6 O1W 3_655 . 75.99(13)
O1F Ba6 O1W . . 70.49(14)
O2G Ba6 O2D 2 3_655 97.96(14)
O2I Ba6 O2D . 3_655 76.06(16)
O2E Ba6 O2D 3_655 3_655 66.10(13)
O1F Ba6 O2D . 3_655 151.91(13)
O1W Ba6 O2D . 3_655 83.50(14)
O2G Ba6 O1J 2 . 117.30(14)
O2I Ba6 O1J . . 71.59(17)
O2E Ba6 O1J 3_655 . 92.30(13)
O1F Ba6 O1J . . 68.96(12)
O1W Ba6 O1J . . 136.00(14)
O2D Ba6 O1J 3_655 . 130.54(12)
C1A O1A Ba3 . 4_666 148.1(4)
C1A O1A Ba1 . . 89.7(4)
Ba3 O1A Ba1 4_666 . 110.11(14)
C1A O2A Ba1 . . 98.2(4)
O1A C1A O2A . . 124.0(6)
O1A C1A C2A . . 118.6(6)
O2A C1A C2A . . 117.4(6)
C1A C2A H2AA . . 109.5
C1A C2A H2AB . . 109.5
H2AA C2A H2AB . . 109.5
C1A C2A H2AC . . 109.5
H2AA C2A H2AC . . 109.5
H2AB C2A H2AC . . 109.5
C1B O1B Ba1 . 4_656 149.4(4)
C1B O1B Ba3 . . 93.2(4)
Ba1 O1B Ba3 4_656 . 109.51(15)
C1B O2B Ba5 . . 126.6(4)
C1B O2B Ba3 . . 90.3(4)
Ba5 O2B Ba3 . . 100.41(13)
O2B C1B O1B . . 122.5(6)
O2B C1B C2B . . 119.4(6)
O1B C1B C2B . . 118.1(6)
C1B C2B H2BA . . 109.5
C1B C2B H2BB . . 109.5
H2BA C2B H2BB . . 109.5
C1B C2B H2BC . . 109.5
H2BA C2B H2BC . . 109.5
H2BB C2B H2BC . . 109.5
C1C O1C Ba3 . . 149.8(5)
C1C O1C Ba4 . . 96.6(4)
Ba3 O1C Ba4 . . 104.77(14)
C1C O2C Ba2 . 2 150.5(4)
C1C O2C Ba4 . . 95.7(4)
Ba2 O2C Ba4 2 . 108.60(16)
O1C C1C O2C . . 122.4(6)
O1C C1C C2C . . 118.7(6)
O2C C1C C2C . . 118.7(6)
C1C C2C H2CA . . 109.5
C1C C2C H2CB . . 109.5
H2CA C2C H2CB . . 109.5
C1C C2C H2CC . . 109.5
H2CA C2C H2CC . . 109.5
H2CB C2C H2CC . . 109.5
C1D O1D Ba4 . 2_454 125.7(4)
C1D O1D Ba1 . 2_454 128.6(4)
Ba4 O1D Ba1 2_454 2_454 99.45(12)
C1D O1D Ba5 . . 97.8(3)
Ba4 O1D Ba5 2_454 . 99.51(12)
Ba1 O1D Ba5 2_454 . 97.43(12)
C1D O2D Ba6 . 3_655 124.5(4)
C1D O2D Ba5 . . 94.6(3)
Ba6 O2D Ba5 3_655 . 103.69(14)
O2D C1D O1D . . 123.1(5)
O2D C1D C2D . . 119.5(6)
O1D C1D C2D . . 117.4(6)
C1D C2D H2DA . . 109.5
C1D C2D H2DB . . 109.5
H2DA C2D H2DB . . 109.5
C1D C2D H2DC . . 109.5
H2DA C2D H2DC . . 109.5
H2DB C2D H2DC . . 109.5
C1E O1E Ba1 . 2_454 129.3(4)
C1E O1E Ba5 . . 92.4(4)
Ba1 O1E Ba5 2_454 . 100.72(13)
C1E O2E Ba6 . 3_655 137.8(4)
C1E O2E Ba5 . . 99.3(3)
Ba6 O2E Ba5 3_655 . 113.08(14)
O2E C1E O1E . . 122.3(6)
O2E C1E C2E . . 117.4(5)
O1E C1E C2E . . 120.2(6)
C1E C2E H2EA . . 109.5
C1E C2E H2EB . . 109.5
H2EA C2E H2EB . . 109.5
C1E C2E H2EC . . 109.5
H2EA C2E H2EC . . 109.5
H2EB C2E H2EC . . 109.5
C1F O1F Ba6 . . 145.8(4)
C1F O1F Ba4 . . 92.9(3)
Ba6 O1F Ba4 . . 107.79(14)
C1F O2F Ba5 . 2 140.4(4)
C1F O2F Ba2 . 2 110.9(3)
Ba5 O2F Ba2 2 2 103.24(13)
C1F O2F Ba4 . . 89.7(3)
Ba5 O2F Ba4 2 . 102.41(13)
Ba2 O2F Ba4 2 . 102.29(13)
O1F C1F O2F . . 122.1(5)
O1F C1F C2F . . 119.2(5)
O2F C1F C2F . . 118.7(5)
C1F C2F H2FA . . 109.5
C1F C2F H2FB . . 109.5
H2FA C2F H2FB . . 109.5
C1F C2F H2FC . . 109.5
H2FA C2F H2FC . . 109.5
H2FB C2F H2FC . . 109.5
C1G O1G Ba2 . . 97.6(4)
C1G O2G Ba6 . 2_454 143.8(4)
C1G O2G Ba2 . . 94.2(4)
Ba6 O2G Ba2 2_454 . 118.74(16)
O2G C1G O1G . . 121.9(6)
O2G C1G C2G . . 118.9(6)
O1G C1G C2G . . 119.2(6)
C1G C2G H2GA . . 109.5
C1G C2G H2GB . . 109.5
H2GA C2G H2GB . . 109.5
C1G C2G H2GC . . 109.5
H2GA C2G H2GC . . 109.5
H2GB C2G H2GC . . 109.5
C1H O1H Ba4 . . 96.6(3)
C1H O1H Ba1 . . 149.8(4)
Ba4 O1H Ba1 . . 101.67(13)
C1H O2H Ba2 . . 123.3(4)
C1H O2H Ba4 . . 92.6(3)
Ba2 O2H Ba4 . . 107.61(13)
C1H O2H Ba3 . . 128.9(4)
Ba2 O2H Ba3 . . 100.27(12)
Ba4 O2H Ba3 . . 98.65(11)
O1H C1H O2H . . 124.0(5)
O1H C1H C2H . . 118.8(6)
O2H C1H C2H . . 117.2(5)
C1H C2H H2HA . . 109.5
C1H C2H H2HB . . 109.5
H2HA C2H H2HB . . 109.5
C1H C2H H2HC . . 109.5
H2HA C2H H2HC . . 109.5
H2HB C2H H2HC . . 109.5
C1I O1I Ba3 . . 120.3(4)
C1I O2I Ba6 . . 152.8(5)
O1I C1I O2I . . 123.0(7)
O1I C1I C2I . . 117.6(6)
O2I C1I C2I . . 119.3(7)
C1I C2I H2IA . . 109.5
C1I C2I H2IB . . 109.5
H2IA C2I H2IB . . 109.5
C1I C2I H2IC . . 109.5
H2IA C2I H2IC . . 109.5
H2IB C2I H2IC . . 109.5
C1J O1J Ba6 . . 125.3(4)
C1J O1J Ba3 . . 92.7(3)
Ba6 O1J Ba3 . . 121.13(15)
C1J O1J Ba4 . . 121.2(3)
Ba6 O1J Ba4 . . 100.12(12)
Ba3 O1J Ba4 . . 93.10(12)
C1J O2J Ba2 . . 118.5(3)
C1J O2J Ba3 . . 97.3(3)
Ba2 O2J Ba3 . . 99.45(12)
C1J O2J Ba5 . . 135.5(4)
Ba2 O2J Ba5 . . 98.46(11)
Ba3 O2J Ba5 . . 100.13(12)
O2J C1J O1J . . 122.5(5)
O2J C1J C2J . . 118.3(5)
O1J C1J C2J . . 119.2(5)
C1J C2J H2JA . . 109.5
C1J C2J H2JB . . 109.5
H2JA C2J H2JB . . 109.5
C1J C2J H2JC . . 109.5
H2JA C2J H2JC . . 109.5
H2JB C2J H2JC . . 109.5
C1K O1K Ba2 . . 98.2(4)
C1K O2K Ba4 . . 156.9(4)
C1K O2K Ba2 . . 93.6(4)
Ba4 O2K Ba2 . . 108.82(14)
O1K C1K O2K . . 122.4(6)
O1K C1K C2K . . 118.9(6)
O2K C1K C2K . . 118.6(6)
C1K C2K H2KA . . 109.5
C1K C2K H2KB . . 109.5
H2KA C2K H2KB . . 109.5
C1K C2K H2KC . . 109.5
H2KA C2K H2KC . . 109.5
H2KB C2K H2KC . . 109.5
C1L O1L Ba1 . 2_454 132.1(4)
C1L O1L Ba5 . . 99.8(3)
Ba1 O1L Ba5 2_454 . 101.77(13)
C1L O1L Ba4 . 2_454 121.3(4)
Ba1 O1L Ba4 2_454 2_454 97.60(11)
Ba5 O1L Ba4 . 2_454 97.35(12)
C1L O2L Ba3 . . 143.6(4)
C1L O2L Ba2 . . 115.6(4)
Ba3 O2L Ba2 . . 97.92(12)
C1L O2L Ba5 . . 93.1(3)
Ba3 O2L Ba5 . . 98.07(13)
Ba2 O2L Ba5 . . 95.05(12)
O1L C1L O2L . . 121.9(5)
O1L C1L C2L . . 119.4(5)
O2L C1L C2L . . 118.7(6)
C1L C2L H2LA . . 109.5
C1L C2L H2LB . . 109.5
H2LA C2L H2LB . . 109.5
C1L C2L H2LC . . 109.5
H2LA C2L H2LC . . 109.5
H2LB C2L H2LC . . 109.5
Ba6 O1W H1WA . . 131(4)
Ba6 O1W H1WB . . 114(4)
H1WA O1W H1WB . . 111(4)
Ba5 O2W H2WA . . 133(4)
Ba5 O2W H2WB . . 114(4)
H2WA O2W H2WB . . 112(4)
Ba1 O3W H3WA . . 114(5)
Ba1 O3W H3WB . . 126(5)
H3WA O3W H3WB . . 112(4)
Ba1 O4W H4WB . . 117(10)
Ba1 O4W H4WA . . 124(10)
H4WB O4W H4WA . . 111(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ba1 O3W . 2.695(4)
Ba1 O1B 4_666 2.754(4)
Ba1 O2A . 2.763(4)
Ba1 O1L 2 2.796(4)
Ba1 O1E 2 2.799(4)
Ba1 O1H . 2.823(4)
Ba1 O1D 2 2.897(4)
Ba1 O1A . 2.944(4)
Ba1 O4W . 2.914(14)
Ba2 O2C 2_454 2.692(4)
Ba2 O2H . 2.736(4)
Ba2 O1G . 2.760(4)
Ba2 O1K . 2.787(5)
Ba2 O2J . 2.826(4)
Ba2 O2G . 2.838(4)
Ba2 O2F 2_454 2.842(4)
Ba2 O2K . 2.875(4)
Ba2 O2L . 2.891(4)
Ba3 O1A 4_656 2.686(4)
Ba3 O1C . 2.689(4)
Ba3 O1I . 2.770(5)
Ba3 O2L . 2.850(4)
Ba3 O2J . 2.850(4)
Ba3 O1B . 2.899(5)
Ba3 O2H . 2.904(4)
Ba3 O1J . 2.940(4)
Ba3 O2B . 2.962(4)
Ba4 O2K . 2.671(4)
Ba4 O1H . 2.782(4)
Ba4 O1D 2 2.799(4)
Ba4 O1C . 2.824(4)
Ba4 O2C . 2.838(4)
Ba4 O2H . 2.855(4)
Ba4 O1F . 2.860(4)
Ba4 O2F . 2.925(4)
Ba4 O1L 2 2.978(4)
Ba4 O1J . 3.075(4)
Ba5 O2F 2_454 2.715(4)
Ba5 O2E . 2.778(4)
Ba5 O2B . 2.802(4)
Ba5 O2W . 2.854(5)
Ba5 O1L . 2.878(4)
Ba5 O1E . 2.917(4)
Ba5 O2J . 2.928(4)
Ba5 O1D . 2.962(4)
Ba5 O2L . 3.016(5)
Ba5 O2D . 3.035(4)
Ba6 O2G 2 2.651(4)
Ba6 O2I . 2.686(5)
Ba6 O2E 3_655 2.688(4)
Ba6 O1F . 2.719(4)
Ba6 O1W . 2.721(4)
Ba6 O2D 3_655 2.760(4)
Ba6 O1J . 2.800(4)
O1A C1A . 1.244(7)
O2A C1A . 1.248(7)
C1A C2A . 1.523(9)
C2A H2AA . 0.9600
C2A H2AB . 0.9600
C2A H2AC . 0.9600
O1B C1B . 1.248(7)
O2B C1B . 1.248(7)
C1B C2B . 1.502(9)
C2B H2BA . 0.9600
C2B H2BB . 0.9600
C2B H2BC . 0.9600
O1C C1C . 1.239(7)
O2C C1C . 1.245(7)
C1C C2C . 1.509(9)
C2C H2CA . 0.9600
C2C H2CB . 0.9600
C2C H2CC . 0.9600
O1D C1D . 1.259(7)
O2D C1D . 1.246(7)
C1D C2D . 1.513(8)
C2D H2DA . 0.9600
C2D H2DB . 0.9600
C2D H2DC . 0.9600
O1E C1E . 1.256(7)
O2E C1E . 1.245(7)
C1E C2E . 1.513(8)
C2E H2EA . 0.9600
C2E H2EB . 0.9600
C2E H2EC . 0.9600
O1F C1F . 1.244(7)
O2F C1F . 1.252(7)
C1F C2F . 1.510(8)
C2F H2FA . 0.9600
C2F H2FB . 0.9600
C2F H2FC . 0.9600
O1G C1G . 1.262(7)
O2G C1G . 1.249(7)
C1G C2G . 1.501(9)
C2G H2GA . 0.9600
C2G H2GB . 0.9600
C2G H2GC . 0.9600
O1H C1H . 1.243(7)
O2H C1H . 1.263(7)
C1H C2H . 1.501(8)
C2H H2HA . 0.9600
C2H H2HB . 0.9600
C2H H2HC . 0.9600
O1I C1I . 1.231(8)
O2I C1I . 1.232(7)
C1I C2I . 1.477(10)
C2I H2IA . 0.9600
C2I H2IB . 0.9600
C2I H2IC . 0.9600
O1J C1J . 1.267(6)
O2J C1J . 1.253(6)
C1J C2J . 1.500(8)
C2J H2JA . 0.9600
C2J H2JB . 0.9600
C2J H2JC . 0.9600
O1K C1K . 1.248(7)
O2K C1K . 1.262(7)
C1K C2K . 1.497(9)
C2K H2KA . 0.9600
C2K H2KB . 0.9600
C2K H2KC . 0.9600
O1L C1L . 1.249(7)
O2L C1L . 1.252(7)
C1L C2L . 1.510(8)
C2L H2LA . 0.9600
C2L H2LB . 0.9600
C2L H2LC . 0.9600
O1W H1WA . 0.85(4)
O1W H1WB . 0.85(4)
O2W H2WA . 0.85(4)
O2W H2WB . 0.85(4)
O3W H3WA . 0.85(4)
O3W H3WB . 0.85(4)
O4W H4WB . 0.85(4)
O4W H4WA . 0.85(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O2A 4_756 0.85(4) 1.88(4) 2.728(6) 173(8)
O1W H1WB O1K 2 0.85(4) 1.95(4) 2.731(6) 153(7)
O2W H2WA O2B 3_655 0.85(4) 2.26(4) 3.015(6) 149(6)
O2W H2WB O2I 3_655 0.85(4) 1.93(4) 2.740(7) 158(8)
O3W H3WA O1G . 0.85(4) 1.91(4) 2.746(6) 170(7)
O3W H3WB O1I 4_666 0.85(4) 1.91(4) 2.702(7) 155(6)
O4W H4WA O1E 4_666 0.85(4) 2.05(5) 2.885(19) 166(15)
O4W H4WB O1B 2 0.85(4) 2.33(7) 3.130(17) 157(18)
