#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/22/2102238.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_2102238
loop_
_publ_author_name
'Godino Salido, M. Luz'
'Arranz Mascarós, Paloma'
'López Garzón, Rafael'
'Gutiérrez Valero, M. Dolores'
'Low, John N.'
'Gallagher, John F.'
'Glidewell, Christopher'
_publ_section_title
;
 Hydrated metal(II) complexes of
 N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)
 derivatives of glycine, glycylglycine, threonine, serine, valine and
 methionine: a monomeric complex and coordination polymers in one, two
 and three dimensions linked by hydrogen bonding
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              46
_journal_page_last               64
_journal_paper_doi               10.1107/S0108768103029136
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C20 H36 Ba N10 O12 S2, 3(H2 O)'
_chemical_formula_sum            'C20 H42 Ba N10 O15 S2'
_chemical_formula_weight         864.11
_chemical_name_systematic        ?
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6978(2)
_cell_length_b                   21.6978(2)
_cell_length_c                   7.40570(10)
_cell_measurement_reflns_used    7394
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.97
_cell_volume                     3486.56(7)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'SHELXL-97  (Sheldrick, 1997a) and  PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21371
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.709
_refine_ls_abs_structure_details 'Flack (1983), 3077 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.022(13)
_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     478
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0359
_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)+(0.0289P)²+4.0203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                7035
_reflns_number_total             7394
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na5011.cif
_cod_data_source_block           IX
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2102238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
loop_
_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
_atom_site_type_symbol
Ba1 0.957253(10) 0.462796(9) 0.21367(4) 0.01623(6) Uani d . 1 . . Ba
N11 0.81697(14) 0.19326(14) 0.4534(5) 0.0180(6) Uani d . 1 . . N
C12 0.85107(19) 0.20849(18) 0.3112(6) 0.0191(8) Uani d . 1 . . C
N12 0.90398(16) 0.23818(16) 0.3398(5) 0.0217(7) Uani d . 1 . . N
C121 0.9245(2) 0.25853(19) 0.5156(6) 0.0236(9) Uani d . 1 B . C
C122 0.94256(17) 0.32663(17) 0.5134(5) 0.0140(7) Uani d . 1 . . C
O11 0.96619(13) 0.34813(12) 0.3717(4) 0.0207(6) Uani d . 1 . . O
O12 0.93432(13) 0.35532(13) 0.6595(4) 0.0211(6) Uani d . 1 . . O
C123 0.9803(3) 0.22122(18) 0.5826(9) 0.0450(15) Uani d D 1 . . C
C12A 0.9821(5) 0.1512(3) 0.568(3) 0.042(3) Uani d PDU 0.39 B -1 C
S1A 1.04813(18) 0.10993(17) 0.5036(8) 0.0556(13) Uani d PD 0.39 B -1 S
C12D 1.0326(12) 0.1124(11) 0.2713(12) 0.085(7) Uani d PDU 0.39 B -1 C
C12B 0.9669(5) 0.1528(4) 0.605(5) 0.042(3) Uani d PDU 0.27 B -2 C
S1B 1.0321(3) 0.1090(3) 0.6610(9) 0.0402(15) Uani d PD 0.27 B -2 S
C12E 1.0365(10) 0.1320(9) 0.8879(14) 0.043(5) Uani d PDU 0.27 B -2 C
C12C 0.9587(9) 0.1554(5) 0.616(4) 0.042(3) Uani d PDU 0.34 B -3 C
S1C 1.0062(3) 0.1086(3) 0.7504(13) 0.079(3) Uani d PD 0.34 B -3 S
C12F 0.9591(11) 0.0444(9) 0.788(6) 0.130(13) Uani d PDU 0.34 B -3 C
N13 0.83557(17) 0.19498(17) 0.1346(5) 0.0231(8) Uani d . 1 . . N
C131 0.8732(2) 0.2181(3) -0.0147(7) 0.0378(12) Uani d . 1 . . C
C14 0.7834(2) 0.15979(19) 0.0938(6) 0.0243(9) Uani d . 1 . . C
O14 0.77333(15) 0.14408(16) -0.0624(4) 0.0321(8) Uani d . 1 . . O
C15 0.74418(19) 0.14520(18) 0.2475(6) 0.0205(9) Uani d . 1 . . C
N15 0.69166(15) 0.11603(15) 0.2017(6) 0.0213(7) Uani d . 1 . . N
O15 0.65552(13) 0.10002(15) 0.3312(4) 0.0267(7) Uani d . 1 . . O
C16 0.76370(18) 0.16220(18) 0.4246(6) 0.0194(9) Uani d . 1 . . C
N16 0.73105(17) 0.14872(18) 0.5679(5) 0.0257(8) Uani d . 1 . . N
N21 0.69870(15) 0.67143(15) 0.2500(5) 0.0196(7) Uani d . 1 . . N
C22 0.72001(17) 0.64154(18) 0.1063(6) 0.0269(8) Uani d . 1 . . C
N22 0.74292(16) 0.58507(15) 0.1249(5) 0.0194(7) Uani d . 1 . . N
C221 0.74280(18) 0.55149(19) 0.2962(6) 0.0198(8) Uani d . 1 . . C
C222 0.80928(19) 0.53628(19) 0.3560(6) 0.0200(8) Uani d . 1 . . C
O21 0.84853(12) 0.52709(13) 0.2390(4) 0.0238(6) Uani d . 1 . . O
O22 0.81792(14) 0.53351(14) 0.5266(4) 0.0234(6) Uani d . 1 . . O
C223 0.7085(2) 0.4896(2) 0.2734(7) 0.0252(9) Uani d . 1 . . C
C224 0.6403(2) 0.4970(2) 0.2298(9) 0.0367(12) Uani d . 1 . . C
S2 0.60579(6) 0.42868(6) 0.1335(2) 0.0450(4) Uani d . 1 . . S
C225 0.6341(3) 0.4343(3) -0.0931(9) 0.0510(16) Uani d . 1 . . C
N23 0.72092(15) 0.66618(15) -0.0655(5) 0.0181(7) Uani d . 1 . . N
C231 0.7461(2) 0.6308(2) -0.2175(6) 0.0258(9) Uani d . 1 . . C
C24 0.69186(19) 0.72212(18) -0.1035(6) 0.0191(8) Uani d . 1 . . C
O24 0.69041(16) 0.74174(14) -0.2600(4) 0.0280(7) Uani d . 1 . . O
C25 0.66617(18) 0.75384(18) 0.0503(6) 0.0170(8) Uani d . 1 . . C
N25 0.63596(15) 0.80634(15) 0.0074(5) 0.0200(7) Uani d . 1 . . N
O25 0.60948(13) 0.83649(13) 0.1321(4) 0.0226(6) Uani d . 1 . . O
C26 0.67291(16) 0.72692(17) 0.2261(6) 0.0179(7) Uani d . 1 . . C
N26 0.65346(17) 0.75685(17) 0.3697(5) 0.0244(8) Uani d . 1 . . N
O1 0.93625(13) 0.54798(11) -0.0689(4) 0.0184(6) Uani d . 1 . . O
O2 1.06933(13) 0.52130(12) 0.0827(4) 0.0190(6) Uani d . 1 . . O
O3 1.01385(12) 0.41948(12) -0.1166(4) 0.0188(6) Uani d . 1 . . O
O4 0.87330(12) 0.40261(12) -0.0322(5) 0.0223(6) Uani d . 1 . . O
O5 0.7905(2) 0.49769(17) 0.8651(5) 0.0559(12) Uani d . 1 . . O
O6 1.10685(14) 0.36521(14) 0.0764(5) 0.0272(7) Uani d . 1 . . O
O7 1.01064(16) 0.26337(17) 0.1120(6) 0.0429(9) Uani d . 1 . . O
H12 0.9278 0.2458 0.2462 0.026 Uiso calc R 1 . . H
H121 0.8900 0.2529 0.6034 0.028 Uiso calc R 1 . . H
H1AA 1.0169 0.2371 0.5178 0.054 Uiso calc PR 0.39 A -1 H
H1AB 0.9861 0.2315 0.7117 0.054 Uiso calc PR 0.39 A -1 H
H1BA 1.0146 0.2263 0.4958 0.054 Uiso calc PR 0.27 A -2 H
H1BB 0.9940 0.2381 0.7001 0.054 Uiso calc PR 0.27 A -2 H
H1CA 1.0134 0.2216 0.4907 0.054 Uiso calc PR 0.34 A -3 H
H1CB 0.9967 0.2394 0.6955 0.054 Uiso calc PR 0.34 A -3 H
H12A 0.9492 0.1395 0.4818 0.051 Uiso calc PR 0.39 B -1 H
H12B 0.9696 0.1349 0.6871 0.051 Uiso calc PR 0.39 B -1 H
H12G 1.0650 0.0903 0.2057 0.127 Uiso calc PR 0.195 B -1 H
H12H 1.0315 0.1554 0.2310 0.127 Uiso calc PR 0.195 B -1 H
H12I 0.9926 0.0929 0.2475 0.127 Uiso calc PR 0.195 B -1 H
H12J 0.9944 0.1355 0.2504 0.127 Uiso calc PR 0.195 B -1 H
H12K 1.0279 0.0703 0.2252 0.127 Uiso calc PR 0.195 B -1 H
H12L 1.0667 0.1328 0.2086 0.127 Uiso calc PR 0.195 B -1 H
H12C 0.9493 0.1368 0.4907 0.051 Uiso calc PR 0.27 B -2 H
H12D 0.9355 0.1474 0.7004 0.051 Uiso calc PR 0.27 B -2 H
H12M 1.0696 0.1092 0.9483 0.064 Uiso calc PR 0.135 B -2 H
H12N 0.9972 0.1234 0.9481 0.064 Uiso calc PR 0.135 B -2 H
H12O 1.0452 0.1763 0.8940 0.064 Uiso calc PR 0.135 B -2 H
H12P 1.0051 0.1634 0.9119 0.064 Uiso calc PR 0.135 B -2 H
H12Q 1.0775 0.1492 0.9122 0.064 Uiso calc PR 0.135 B -2 H
H12R 1.0295 0.0963 0.9663 0.064 Uiso calc PR 0.135 B -2 H
H12E 0.9535 0.1349 0.4979 0.051 Uiso calc PR 0.34 B -3 H
H12F 0.9176 0.1572 0.6739 0.051 Uiso calc PR 0.34 B -3 H
H12S 0.9809 0.0147 0.8647 0.195 Uiso calc PR 0.17 B -3 H
H12T 0.9490 0.0250 0.6722 0.195 Uiso calc PR 0.17 B -3 H
H12U 0.9211 0.0575 0.8482 0.195 Uiso calc PR 0.17 B -3 H
H12V 0.9198 0.0501 0.7254 0.195 Uiso calc PR 0.17 B -3 H
H12Y 0.9517 0.0398 0.9179 0.195 Uiso calc PR 0.17 B -3 H
H12Z 0.9796 0.0073 0.7419 0.195 Uiso calc PR 0.17 B -3 H
H13A 0.8802 0.2624 0.0009 0.057 Uiso calc R 1 . . H
H13B 0.8518 0.2108 -0.1292 0.057 Uiso calc R 1 . . H
H13C 0.9129 0.1965 -0.0158 0.057 Uiso calc R 1 . . H
H16A 0.7441 0.1598 0.6756 0.031 Uiso calc R 1 . . H
H16B 0.6961 0.1286 0.5565 0.031 Uiso calc R 1 . . H
H22 0.7589 0.5670 0.0295 0.023 Uiso calc R 1 . . H
H221 0.7220 0.5768 0.3912 0.024 Uiso calc R 1 . . H
H22A 0.7284 0.4658 0.1754 0.030 Uiso calc R 1 . . H
H22B 0.7127 0.4655 0.3863 0.030 Uiso calc R 1 . . H
H22C 0.6353 0.5316 0.1441 0.044 Uiso calc R 1 . . H
H22D 0.6180 0.5078 0.3420 0.044 Uiso calc R 1 . . H
H22E 0.6167 0.4710 -0.1510 0.076 Uiso calc R 1 . . H
H22F 0.6220 0.3976 -0.1611 0.076 Uiso calc R 1 . . H
H22G 0.6792 0.4375 -0.0912 0.076 Uiso calc R 1 . . H
H23A 0.7891 0.6199 -0.1920 0.039 Uiso calc R 1 . . H
H23B 0.7442 0.6558 -0.3276 0.039 Uiso calc R 1 . . H
H23C 0.7219 0.5931 -0.2343 0.039 Uiso calc R 1 . . H
H26A 0.6576 0.7403 0.4775 0.029 Uiso calc R 1 . . H
H26B 0.6363 0.7934 0.3579 0.029 Uiso calc R 1 . . H
H11W 0.9016 0.5341 -0.0990 0.022 Uiso d R 1 . . H
H12W 0.9272 0.5818 -0.0204 0.022 Uiso d R 1 . . H
H21W 1.0729 0.5585 0.1128 0.023 Uiso d R 1 . . H
H22W 1.1041 0.5046 0.0714 0.023 Uiso d R 1 . . H
H31W 1.0419 0.3983 -0.0692 0.023 Uiso d R 1 . . H
H32W 0.9928 0.3971 -0.1856 0.023 Uiso d R 1 . . H
H41W 0.8506 0.3841 0.0418 0.027 Uiso d R 1 . . H
H42W 0.8839 0.3775 -0.1129 0.027 Uiso d R 1 . . H
H51W 0.8159 0.4708 0.8988 0.067 Uiso d R 1 . . H
H52W 0.7930 0.5021 0.7526 0.067 Uiso d R 1 . . H
H61W 1.1312 0.3952 0.0843 0.033 Uiso d R 1 . . H
H62W 1.1086 0.3511 0.1820 0.033 Uiso d R 1 . . H
H71W 1.0123 0.2950 0.1771 0.052 Uiso d R 1 . . H
H72W 1.0467 0.2498 0.1233 0.052 Uiso d R 1 . . H
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
O21 Ba1 O11 . . 119.33(8) no
O21 Ba1 O2 . 2_765 72.27(9) no
O11 Ba1 O2 . 2_765 73.31(8) no
O21 Ba1 O1 . 2_765 134.84(9) no
O11 Ba1 O1 . 2_765 68.03(8) no
O2 Ba1 O1 2_765 2_765 67.93(8) no
O21 Ba1 O1 . . 65.19(9) no
O11 Ba1 O1 . . 156.23(8) no
O2 Ba1 O1 2_765 . 127.24(8) no
O1 Ba1 O1 2_765 . 127.39(4) no
O21 Ba1 O4 . . 74.40(9) no
O11 Ba1 O4 . . 84.49(8) no
O2 Ba1 O4 2_765 . 122.58(8) no
O1 Ba1 O4 2_765 . 146.89(7) no
O1 Ba1 O4 . . 74.18(8) no
O21 Ba1 O3 . . 125.96(9) no
O11 Ba1 O3 . . 92.05(8) no
O2 Ba1 O3 2_765 . 161.36(8) no
O1 Ba1 O3 2_765 . 96.19(8) no
O1 Ba1 O3 . . 69.85(8) no
O4 Ba1 O3 . . 65.66(8) no
O21 Ba1 O2 . . 121.26(8) no
O11 Ba1 O2 . . 118.46(8) no
O2 Ba1 O2 2_765 . 116.19(7) no
O1 Ba1 O2 2_765 . 62.78(8) no
O1 Ba1 O2 . . 66.61(8) no
O4 Ba1 O2 . . 120.96(8) no
O3 Ba1 O2 . . 60.35(8) no
O21 Ba1 O3 . 2_765 73.16(8) no
O11 Ba1 O3 . 2_765 126.35(9) no
O2 Ba1 O3 2_765 2_765 61.17(8) no
O1 Ba1 O3 2_765 2_765 69.57(7) no
O1 Ba1 O3 . 2_765 77.36(8) no
O4 Ba1 O3 . 2_765 143.50(8) no
O3 Ba1 O3 . 2_765 123.91(6) no
O2 Ba1 O3 . 2_765 65.27(8) no
O21 Ba1 O25 . 4_565 62.19(8) no
O11 Ba1 O25 . 4_565 57.74(8) no
O2 Ba1 O25 2_765 4_565 61.85(8) no
O1 Ba1 O25 2_765 4_565 113.24(8) no
O1 Ba1 O25 . 4_565 117.54(8) no
O4 Ba1 O25 . 4_565 61.47(8) no
O3 Ba1 O25 . 4_565 120.16(8) no
O2 Ba1 O25 . 4_565 175.84(8) no
O3 Ba1 O25 2_765 4_565 115.10(8) no
C12 N11 C16 . . 118.3(4) no
N11 C12 N12 . . 118.3(4) no
N11 C12 N13 . . 124.2(3) no
N12 C12 N13 . . 117.5(4) no
C12 N12 C121 . . 123.8(4) no
C12 N12 H12 . . 118.1 no
C121 N12 H12 . . 118.1 no
N12 C121 C122 . . 111.4(3) no
N12 C121 C123 . . 111.9(4) no
C122 C121 C123 . . 108.1(3) no
N12 C121 H121 . . 108.5 no
C122 C121 H121 . . 108.5 no
C123 C121 H121 . . 108.5 no
O11 C122 O12 . . 126.2(3) no
O11 C122 C121 . . 118.2(4) no
O12 C122 C121 . . 115.6(3) no
C122 O11 Ba1 . . 131.3(2) no
C12B C123 C121 . . 113.4(5) no
C12A C123 C121 . . 121.4(7) no
C12C C123 C121 . . 107.7(6) no
C12B C123 H1AA . . 123.1 no
C12A C123 H1AA . . 107.0 no
C12C C123 H1AA . . 130.7 no
C121 C123 H1AA . . 107.0 no
C12B C123 H1AB . . 98.1 no
C12A C123 H1AB . . 107.0 no
C12C C123 H1AB . . 95.3 no
C121 C123 H1AB . . 107.0 no
H1AA C123 H1AB . . 106.7 no
C12B C123 H1BA . . 108.9 no
C12A C123 H1BA . . 92.6 no
C12C C123 H1BA . . 116.3 no
C121 C123 H1BA . . 108.9 no
H1AB C123 H1BA . . 120.4 no
C12B C123 H1BB . . 108.9 no
C12A C123 H1BB . . 115.2 no
C12C C123 H1BB . . 107.2 no
C121 C123 H1BB . . 108.9 no
H1AA C123 H1BB . . 93.3 no
H1BA C123 H1BB . . 107.7 no
C12B C123 H1CA . . 102.9 no
C12A C123 H1CA . . 86.6 no
C12C C123 H1CA . . 110.2 no
C121 C123 H1CA . . 110.2 no
H1AB C123 H1CA . . 124.8 no
H1BB C123 H1CA . . 112.6 no
C12B C123 H1CB . . 111.4 no
C12A C123 H1CB . . 116.7 no
C12C C123 H1CB . . 110.2 no
C121 C123 H1CB . . 110.2 no
H1AA C123 H1CB . . 89.0 no
H1BA C123 H1CB . . 103.5 no
H1CA C123 H1CB . . 108.5 no
C123 C12A S1A . . 123.3(6) no
C123 C12A H12A . . 106.5 no
S1A C12A H12A . . 106.5 no
C123 C12A H12B . . 106.5 no
S1A C12A H12B . . 106.5 no
H12A C12A H12B . . 106.5 no
C12D S1A C12A . . 95.3(11) no
S1A C12D H12G . . 109.5 no
S1A C12D H12H . . 109.5 no
H12G C12D H12H . . 109.5 no
S1A C12D H12I . . 109.5 no
H12G C12D H12I . . 109.5 no
H12H C12D H12I . . 109.5 no
S1A C12D H12J . . 109.5 no
H12G C12D H12J . . 141.1 no
H12H C12D H12J . . 56.3 no
H12I C12D H12J . . 56.3 no
S1A C12D H12K . . 109.5 no
H12G C12D H12K . . 56.3 no
H12H C12D H12K . . 141.1 no
H12I C12D H12K . . 56.3 no
H12J C12D H12K . . 109.5 no
S1A C12D H12L . . 109.5 no
H12G C12D H12L . . 56.3 no
H12H C12D H12L . . 56.3 no
H12I C12D H12L . . 141.1 no
H12J C12D H12L . . 109.5 no
H12K C12D H12L . . 109.5 no
C123 C12B S1B . . 113.5(6) no
C123 C12B H12C . . 108.9 no
S1B C12B H12C . . 108.9 no
C123 C12B H12D . . 108.9 no
S1B C12B H12D . . 108.9 no
H12C C12B H12D . . 107.7 no
C12B S1B C12E . . 96.7(15) no
S1B C12E H12M . . 109.5 no
S1B C12E H12N . . 109.5 no
H12M C12E H12N . . 109.5 no
S1B C12E H12O . . 109.5 no
H12M C12E H12O . . 109.5 no
H12N C12E H12O . . 109.5 no
S1B C12E H12P . . 109.5 no
H12M C12E H12P . . 141.1 no
H12N C12E H12P . . 56.3 no
H12O C12E H12P . . 56.3 no
S1B C12E H12Q . . 109.5 no
H12M C12E H12Q . . 56.3 no
H12N C12E H12Q . . 141.1 no
H12O C12E H12Q . . 56.3 no
H12P C12E H12Q . . 109.5 no
S1B C12E H12R . . 109.5 no
H12M C12E H12R . . 56.3 no
H12N C12E H12R . . 56.3 no
H12O C12E H12R . . 141.1 no
H12P C12E H12R . . 109.5 no
H12Q C12E H12R . . 109.5 no
C123 C12C S1C . . 117.0(6) no
C123 C12C H12E . . 108.0 no
S1C C12C H12E . . 108.0 no
C123 C12C H12F . . 108.0 no
S1C C12C H12F . . 108.0 no
H12E C12C H12F . . 107.3 no
C12F S1C C12C . . 102.0(11) no
S1C C12F H12S . . 109.5 no
S1C C12F H12T . . 109.5 no
H12S C12F H12T . . 109.5 no
S1C C12F H12U . . 109.5 no
H12S C12F H12U . . 109.5 no
H12T C12F H12U . . 109.5 no
S1C C12F H12V . . 109.5 no
H12S C12F H12V . . 141.1 no
H12T C12F H12V . . 56.3 no
H12U C12F H12V . . 56.3 no
S1C C12F H12Y . . 109.5 no
H12S C12F H12Y . . 56.3 no
H12T C12F H12Y . . 141.1 no
H12U C12F H12Y . . 56.3 no
H12V C12F H12Y . . 109.5 no
S1C C12F H12Z . . 109.5 no
H12S C12F H12Z . . 56.3 no
H12T C12F H12Z . . 56.3 no
H12U C12F H12Z . . 141.1 no
H12V C12F H12Z . . 109.5 no
H12Y C12F H12Z . . 109.5 no
C12 N13 C14 . . 121.1(3) no
C12 N13 C131 . . 120.5(3) no
C14 N13 C131 . . 118.4(4) no
N13 C131 H13A . . 109.5 no
N13 C131 H13B . . 109.5 no
H13A C131 H13B . . 109.5 no
N13 C131 H13C . . 109.5 no
H13A C131 H13C . . 109.5 no
H13B C131 H13C . . 109.5 no
O14 C14 N13 . . 120.0(4) no
O14 C14 C15 . . 125.0(4) no
N13 C14 C15 . . 115.0(4) no
N15 C15 C16 . . 127.2(4) no
N15 C15 C14 . . 113.5(4) no
C16 C15 C14 . . 119.3(4) no
O15 N15 C15 . . 117.1(4) no
N16 C16 N11 . . 116.4(4) no
N16 C16 C15 . . 121.8(4) no
N11 C16 C15 . . 121.8(4) no
C16 N16 H16A . . 120.0 no
C16 N16 H16B . . 120.0 no
H16A N16 H16B . . 120.0 no
C22 N21 C26 . . 118.6(4) no
N21 C22 N22 . . 119.8(4) no
N21 C22 N23 . . 123.6(3) no
N22 C22 N23 . . 116.6(4) no
C22 N22 C221 . . 123.3(3) no
C22 N22 H22 . . 118.4 no
C221 N22 H22 . . 118.4 no
N22 C221 C222 . . 110.7(3) no
N22 C221 C223 . . 109.8(3) no
C222 C221 C223 . . 107.2(3) no
N22 C221 H221 . . 109.7 no
C222 C221 H221 . . 109.7 no
C223 C221 H221 . . 109.7 no
O21 C222 O22 . . 125.9(4) no
O21 C222 C221 . . 118.6(4) no
O22 C222 C221 . . 115.5(4) no
C222 O21 Ba1 . . 136.4(3) no
C224 C223 C221 . . 113.6(3) no
C224 C223 H22A . . 108.9 no
C221 C223 H22A . . 108.9 no
C224 C223 H22B . . 108.9 no
C221 C223 H22B . . 108.9 no
H22A C223 H22B . . 107.7 no
C223 C224 S2 . . 113.6(3) no
C223 C224 H22C . . 108.8 no
S2 C224 H22C . . 108.8 no
C223 C224 H22D . . 108.8 no
S2 C224 H22D . . 108.8 no
H22C C224 H22D . . 107.7 no
C225 S2 C224 . . 99.9(3) no
S2 C225 H22E . . 109.5 no
S2 C225 H22F . . 109.5 no
H22E C225 H22F . . 109.5 no
S2 C225 H22G . . 109.5 no
H22E C225 H22G . . 109.5 no
H22F C225 H22G . . 109.5 no
C22 N23 C24 . . 121.1(3) no
C22 N23 C231 . . 120.6(3) no
C24 N23 C231 . . 117.9(3) no
N23 C231 H23A . . 109.5 no
N23 C231 H23B . . 109.5 no
H23A C231 H23B . . 109.5 no
N23 C231 H23C . . 109.5 no
H23A C231 H23C . . 109.5 no
H23B C231 H23C . . 109.5 no
O24 C24 N23 . . 120.0(4) no
O24 C24 C25 . . 124.5(4) no
N23 C24 C25 . . 115.5(4) no
N25 C25 C26 . . 127.3(4) no
N25 C25 C24 . . 113.9(4) no
C26 C25 C24 . . 118.9(3) no
O25 N25 C25 . . 118.9(4) no
N25 O25 Ba1 . 3_654 110.5(2) no
N26 C26 N21 . . 118.1(4) no
N26 C26 C25 . . 120.0(3) no
N21 C26 C25 . . 121.9(4) no
C26 N26 H26A . . 120.0 no
C26 N26 H26B . . 120.0 no
H26A N26 H26B . . 120.0 no
Ba1 O1 Ba1 2_764 . 103.64(9) no
Ba1 O1 H11W 2_764 . 123.4 no
Ba1 O1 H11W . . 96.1 no
Ba1 O1 H12W 2_764 . 120.4 no
Ba1 O1 H12W . . 107.0 no
H11W O1 H12W . . 102.6 no
Ba1 O2 Ba1 2_764 . 101.88(9) no
Ba1 O2 H21W 2_764 . 99.1 no
Ba1 O2 H21W . . 114.1 no
Ba1 O2 H22W 2_764 . 98.0 no
Ba1 O2 H22W . . 126.5 no
H21W O2 H22W . . 110.9 no
Ba1 O4 H41W . . 100.1 no
Ba1 O4 H42W . . 124.7 no
H41W O4 H42W . . 108.3 no
Ba1 O3 Ba1 . 2_764 99.85(8) no
Ba1 O3 H31W . . 97.6 no
Ba1 O3 H31W 2_764 . 120.2 no
Ba1 O3 H32W . . 118.1 no
Ba1 O3 H32W 2_764 . 111.1 no
H31W O3 H32W . . 109.5 no
H51W O5 H52W . . 109.5 no
H61W O6 H62W . . 100.8 no
H71W O7 H72W . . 100.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 O11 . 2.756(3) no
Ba1 O21 . 2.747(3) no
Ba1 O2 2_765 2.815(3) no
Ba1 O1 2_765 2.826(3) no
Ba1 O1 . 2.829(3) no
Ba1 O2 . 2.909(3) no
Ba1 O3 . 2.894(3) no
Ba1 O4 . 2.888(3) no
Ba1 O3 2_765 2.915(3) no
Ba1 O25 4_565 3.299(3) no
Ba1 Ba1 2_765 4.4451(2) no
Ba1 Ba1 2_764 4.4451(2) no
N11 C12 . 1.329(5) no
N11 C16 . 1.355(5) no
C12 N12 . 1.333(5) no
C12 N13 . 1.382(5) no
N12 C121 . 1.446(6) no
N12 H12 . 0.88 no
C121 C122 . 1.529(5) no
C121 C123 . 1.538(7) no
C121 H121 . 1.00 no
C122 O11 . 1.258(5) no
C122 O12 . 1.261(5) no
C123 C12B . 1.523(5) no
C123 C12A . 1.523(5) no
C123 C12C . 1.524(5) no
C123 H1AA . 0.99 no
C123 H1AB . 0.99 no
C123 H1BA . 0.99 no
C123 H1BB . 0.99 no
C123 H1CA . 0.99 no
C123 H1CB . 0.99 no
C12A S1A . 1.756(5) no
C12A H12A . 0.99 no
C12A H12B . 0.99 no
S1A C12D . 1.753(5) no
C12D H12G . 0.98 no
C12D H12H . 0.98 no
C12D H12I . 0.98 no
C12D H12J . 0.98 no
C12D H12K . 0.98 no
C12D H12L . 0.98 no
C12B S1B . 1.754(5) no
C12B H12C . 0.99 no
C12B H12D . 0.99 no
S1B C12E . 1.756(5) no
C12E H12M . 0.98 no
C12E H12N . 0.98 no
C12E H12O . 0.98 no
C12E H12P . 0.98 no
C12E H12Q . 0.98 no
C12E H12R . 0.98 no
C12C S1C . 1.754(5) no
C12C H12E . 0.99 no
C12C H12F . 0.99 no
S1C C12F . 1.750(5) no
C12F H12S . 0.98 no
C12F H12T . 0.98 no
C12F H12U . 0.98 no
C12F H12V . 0.98 no
C12F H12Y . 0.98 no
C12F H12Z . 0.98 no
N13 C14 . 1.399(5) no
N13 C131 . 1.463(6) no
C131 H13A . 0.98 no
C131 H13B . 0.98 no
C131 H13C . 0.98 no
C14 O14 . 1.226(6) no
C14 C15 . 1.456(6) no
C15 N15 . 1.347(5) no
C15 C16 . 1.427(6) no
N15 O15 . 1.286(5) no
C16 N16 . 1.309(5) no
N16 H16A . 0.88 no
N16 H16B . 0.88 no
N21 C22 . 1.329(5) no
N21 C26 . 1.339(5) no
C22 N22 . 1.329(5) no
C22 N23 . 1.380(5) no
N22 C221 . 1.463(5) no
N22 H22 . 0.88 no
C221 C222 . 1.545(6) no
C221 C223 . 1.545(6) no
C221 H221 . 1.00 no
C222 O21 . 1.231(5) no
C222 O22 . 1.279(6) no
C223 C224 . 1.523(6) no
C223 H22A . 0.99 no
C223 H22B . 0.99 no
C224 S2 . 1.807(5) no
C224 H22C . 0.99 no
C224 H22D . 0.99 no
S2 C225 . 1.791(7) no
C225 H22E . 0.98 no
C225 H22F . 0.98 no
C225 H22G . 0.98 no
N23 C24 . 1.396(5) no
N23 C231 . 1.468(5) no
C231 H23A . 0.98 no
C231 H23B . 0.98 no
C231 H23C . 0.98 no
C24 O24 . 1.235(5) no
C24 C25 . 1.442(6) no
C25 N25 . 1.352(5) no
C25 C26 . 1.435(6) no
N25 O25 . 1.269(5) no
O25 Ba1 3_654 3.299(3) no
C26 N26 . 1.316(6) no
N26 H26A . 0.88 no
N26 H26B . 0.88 no
O1 H11W . 0.84 no
O1 H12W . 0.84 no
O2 H21W . 0.84 no
O2 H22W . 0.84 no
O3 H31W . 0.84 no
O3 H32W . 0.84 no
O4 H41W . 0.84 no
O4 H42W . 0.84 no
O5 H51W . 0.84 no
O5 H52W . 0.84 no
O6 H61W . 0.84 no
O6 H62W . 0.84 no
O7 H71W . 0.84 no
O7 H72W . 0.84 no
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
_geom_hbond_publ_flag
N12 H12 O7 1_555 0.88 2.09 2.915(5) 156 y
N16 H16A O14 1_556 0.88 2.07 2.890(5) 155 y
N16 H16B O15 . 0.88 1.99 2.623(5) 128 y
N16 H16B O6 3_645 0.88 2.45 2.976(5) 119 n
N22 H22 O5 1_554 0.88 2.05 2.891(5) 159 y
N26 H26A O24 1_556 0.88 2.07 2.875(5) 152 y
N26 H26B O25 . 0.88 2.00 2.644(5) 129 y
O1 H11W O5 1_554 0.84 2.55 3.379(5) 170 n
O1 H12W O15 3_654 0.84 1.86 2.702(4) 175 y
O1 H12W N15 3_654 0.84 2.57 3.321(4) 149 n
O2 H21W O12 2_764 0.84 1.91 2.738(4) 169 y
O2 H22W O22 2_764 0.84 1.91 2.752(4) 176 y
O3 H31W O6 . 0.84 1.92 2.741(4) 167 y
O3 H32W O12 1_554 0.84 1.94 2.768(4) 171 y
O4 H41W O25 4_565 0.84 2.54 3.180(5) 134 n
O4 H41W N25 4_565 0.84 1.91 2.721(5) 161 y
O4 H42W O12 1_554 0.84 2.07 2.832(4) 151 y
O5 H51W O4 1_556 0.84 2.00 2.842(5) 176 y
O5 H52W O22 . 0.84 1.88 2.687(5) 160 y
O6 H61W O22 2_764 0.84 1.95 2.761(4) 163 y
O6 H62W N15 4_665 0.84 2.21 3.047(6) 176 y
O7 H71W O11 1_555 0.84 2.10 2.832(5) 145 y
O7 H72W O14 4_665 0.84 2.22 3.055(5) 170 y
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N11 C12 N12 . . -178.9(4) no
C16 N11 C12 N13 . . 0.4(6) no
N11 C12 N12 C121 . . -4.4(6) no
N13 C12 N12 C121 . . 176.3(4) no
C12 N12 C121 C122 . . -128.6(4) no
C12 N12 C121 C123 . . 110.3(5) no
N12 C121 C122 O11 . . -33.5(5) no
C123 C121 C122 O11 . . 89.8(5) no
N12 C121 C122 O12 . . 149.4(4) no
C123 C121 C122 O12 . . -87.4(5) no
O12 C122 O11 Ba1 . . -37.4(6) no
C121 C122 O11 Ba1 . . 145.8(3) no
O21 Ba1 O11 C122 . . -34.1(3) no
O2 Ba1 O11 C122 2_765 . 23.7(3) no
O1 Ba1 O11 C122 2_765 . 96.1(3) no
O1 Ba1 O11 C122 . . -128.7(3) no
O4 Ba1 O11 C122 . . -102.7(3) no
O3 Ba1 O11 C122 . . -168.0(3) no
O2 Ba1 O11 C122 . . 134.9(3) no
O3 Ba1 O11 C122 2_765 . 56.0(3) no
O25 Ba1 O11 C122 4_565 . -43.1(3) no
Ba1 Ba1 O11 C122 2_765 . 61.9(3) no
Ba1 Ba1 O11 C122 2_764 . 179.6(3) no
N12 C121 C123 C12B . . -61.4(17) no
C122 C121 C123 C12B . . 175.6(17) no
N12 C121 C123 C12A . . -45.4(10) no
C122 C121 C123 C12A . . -168.4(9) no
N12 C121 C123 C12C . . -66.9(15) no
C122 C121 C123 C12C . . 170.1(14) no
C12B C123 C12A S1A . . -157(6) no
C12C C123 C12A S1A . . -161(3) no
C121 C123 C12A S1A . . 138.9(12) no
C123 C12A S1A C12D . . -88.9(17) no
C12A C123 C12B S1B . . 52(4) no
C12C C123 C12B S1B . . -142(16) no
C121 C123 C12B S1B . . 174.5(15) no
C123 C12B S1B C12E . . 75(2) no
C12B C123 C12C S1C . . 58(12) no
C12A C123 C12C S1C . . 68(3) no
C121 C123 C12C S1C . . -162.8(17) no
C123 C12C S1C C12F . . 170(2) no
N11 C12 N13 C14 . . -4.3(7) no
N12 C12 N13 C14 . . 175.0(4) no
N11 C12 N13 C131 . . 174.8(4) no
N12 C12 N13 C131 . . -5.9(7) no
C12 N13 C14 O14 . . -174.0(4) no
C131 N13 C14 O14 . . 6.9(7) no
C12 N13 C14 C15 . . 6.6(6) no
C131 N13 C14 C15 . . -172.6(4) no
O14 C14 C15 N15 . . -4.9(6) no
N13 C14 C15 N15 . . 174.5(4) no
O14 C14 C15 C16 . . 175.1(4) no
N13 C14 C15 C16 . . -5.5(6) no
C16 C15 N15 O15 . . -2.0(6) no
C14 C15 N15 O15 . . 178.0(3) no
C12 N11 C16 N16 . . -179.2(4) no
C12 N11 C16 C15 . . 0.7(6) no
N15 C15 C16 N16 . . 1.9(7) no
C14 C15 C16 N16 . . -178.1(4) no
N15 C15 C16 N11 . . -177.9(4) no
C14 C15 C16 N11 . . 2.0(6) no
C26 N21 C22 N22 . . -176.5(4) no
C26 N21 C22 N23 . . 4.6(6) no
N21 C22 N22 C221 . . 3.8(6) no
N23 C22 N22 C221 . . -177.2(4) no
C22 N22 C221 C222 . . -119.2(4) no
C22 N22 C221 C223 . . 122.6(4) no
N22 C221 C222 O21 . . -31.5(5) no
C223 C221 C222 O21 . . 88.2(5) no
N22 C221 C222 O22 . . 149.5(4) no
C223 C221 C222 O22 . . -90.7(4) no
O22 C222 O21 Ba1 . . 24.8(7) no
C221 C222 O21 Ba1 . . -154.0(3) no
O11 Ba1 O21 C222 . . 40.2(4) no
O2 Ba1 O21 C222 2_765 . -18.1(4) no
O1 Ba1 O21 C222 2_765 . -47.1(4) no
O1 Ba1 O21 C222 . . -166.0(4) no
O4 Ba1 O21 C222 . . 114.5(4) no
O3 Ba1 O21 C222 . . 157.5(4) no
O2 Ba1 O21 C222 . . -128.4(4) no
O3 Ba1 O21 C222 2_765 . -82.5(4) no
O25 Ba1 O21 C222 4_565 . 48.9(4) no
Ba1 Ba1 O21 C222 2_765 . -49.9(4) no
Ba1 Ba1 O21 C222 2_764 . -165.3(4) no
N22 C221 C223 C224 . . -64.6(5) no
C222 C221 C223 C224 . . 175.1(4) no
C221 C223 C224 S2 . . 161.3(3) no
C223 C224 S2 C225 . . -77.4(5) no
N21 C22 N23 C24 . . -8.3(6) no
N22 C22 N23 C24 . . 172.8(4) no
N21 C22 N23 C231 . . 179.0(4) no
N22 C22 N23 C231 . . 0.0(6) no
C22 N23 C24 O24 . . -176.2(4) no
C231 N23 C24 O24 . . -3.2(6) no
C22 N23 C24 C25 . . 5.1(5) no
C231 N23 C24 C25 . . 178.0(4) no
O24 C24 C25 N25 . . 4.2(6) no
N23 C24 C25 N25 . . -177.1(3) no
O24 C24 C25 C26 . . -177.8(4) no
N23 C24 C25 C26 . . 0.9(5) no
C26 C25 N25 O25 . . -0.6(6) no
C24 C25 N25 O25 . . 177.2(3) no
C25 N25 O25 Ba1 . 3_654 -177.6(3) no
C22 N21 C26 N26 . . -178.2(4) no
C22 N21 C26 C25 . . 1.8(6) no
N25 C25 C26 N26 . . -6.7(6) no
C24 C25 C26 N26 . . 175.6(4) no
N25 C25 C26 N21 . . 173.2(4) no
C24 C25 C26 N21 . . -4.5(6) no
O21 Ba1 O1 Ba1 . 2_764 178.89(12) no
O11 Ba1 O1 Ba1 . 2_764 -74.3(2) no
O2 Ba1 O1 Ba1 2_765 2_764 139.51(8) no
O1 Ba1 O1 Ba1 2_765 2_764 50.25(13) no
O4 Ba1 O1 Ba1 . 2_764 -101.30(9) no
O3 Ba1 O1 Ba1 . 2_764 -31.93(8) no
O2 Ba1 O1 Ba1 . 2_764 33.53(8) no
O3 Ba1 O1 Ba1 2_765 2_764 101.81(9) no
O25 Ba1 O1 Ba1 4_565 2_764 -146.27(8) no
Ba1 Ba1 O1 Ba1 2_765 2_764 93.85(7) no
O21 Ba1 O2 Ba1 . 2_764 -70.54(12) no
O11 Ba1 O2 Ba1 . 2_764 120.71(10) no
O2 Ba1 O2 Ba1 2_765 2_764 -154.89(11) no
O1 Ba1 O2 Ba1 2_765 2_764 161.48(11) no
O1 Ba1 O2 Ba1 . 2_764 -33.42(8) no
O4 Ba1 O2 Ba1 . 2_764 19.30(12) no
O3 Ba1 O2 Ba1 . 2_764 45.87(8) no
O3 Ba1 O2 Ba1 2_765 2_764 -119.79(10) no
Ba1 Ba1 O2 Ba1 2_765 2_764 -160.39(8) no
O21 Ba1 O3 Ba1 . 2_764 65.45(11) no
O11 Ba1 O3 Ba1 . 2_764 -165.39(9) no
O2 Ba1 O3 Ba1 2_765 2_764 -127.9(2) no
O1 Ba1 O3 Ba1 2_765 2_764 -97.27(8) no
O1 Ba1 O3 Ba1 . 2_764 30.38(7) no
O4 Ba1 O3 Ba1 . 2_764 111.60(10) no
O2 Ba1 O3 Ba1 . 2_764 -43.50(8) no
O3 Ba1 O3 Ba1 2_765 2_764 -27.77(10) no
O25 Ba1 O3 Ba1 4_565 2_764 141.26(7) no
Ba1 Ba1 O3 Ba1 2_765 2_764 -77.80(9) no
