#------------------------------------------------------------------------------
#$Date: 2015-11-06 05:18:57 +0200 (Fri, 06 Nov 2015) $
#$Revision: 170041 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/36/4513612.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_4513612
loop_
_publ_author_name
'Wang, Hui-Hui'
'Yang, Jin'
'Liu, Ying-Ying'
'Song, Shuyan'
'Ma, Jian-Fang'
_publ_section_title
;
 Heterotrimetallic Organic Framework Assembled with FeIII/BaII/NaIand
 Schiff Base: Structure and Visible Photocatalytic Degradation of
 Chlorophenols
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4986
_journal_paper_doi               10.1021/acs.cgd.5b00925
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C51 H51 Ba Fe2 N5 Na O17'
_chemical_formula_sum            'C51 H51 Ba Fe2 N5 Na O17'
_chemical_formula_weight         1278.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           22
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 2'
_symmetry_space_group_name_H-M   'F 2 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.955(3)
_cell_length_b                   65.386(2)
_cell_length_c                   12.9570(16)
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2526
_cell_measurement_theta_min      3.1381
_cell_volume                     27072(4)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       80
_diffrn_reflns_limit_k_min       -89
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49544
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7070
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10352
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.687
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         15920
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0818
_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)+(0.1689P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2554
_reflns_number_gt                10735
_reflns_number_total             15920
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00925_si_002.cif
_cod_data_source_block           compound
_cod_depositor_comments          'Adding full bibliography for 4513612.cif.'
_cod_database_code               4513612
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
Fe1 Fe -0.19632(2) -0.113947(15) 0.25108(8) 0.0472(2) Uani 1 1 d .
Fe2 Fe -0.44539(3) -0.138126(14) -0.00397(8) 0.0468(2) Uani 1 1 d .
Ba1 Ba -0.2500 -0.2500 0.2500 0.0595(3) Uani 1 4 d S
Ba2 Ba 0.0000 0.0000 0.5000 0.0555(2) Uani 1 4 d S
Ba3 Ba -0.4948(2) 0.00037(9) -0.33103(9) 0.1225(13) Uani 0.50 1 d P
Na1 Na -0.2500 -0.2500 -0.1351(3) 0.0437(7) Uani 1 2 d S
Na2 Na -0.38736(14) -0.02124(5) -0.1410(3) 0.0366(10) Uani 0.50 1 d P
C1 C -0.1048(3) -0.04102(14) 0.3061(9) 0.080(3) Uani 1 1 d .
C2 C -0.1084(4) -0.04523(15) 0.1992(11) 0.094(4) Uani 1 1 d .
H2 H -0.0948 -0.0368 0.1521 0.113 Uiso 1 1 calc R
C3 C -0.1310(3) -0.06112(15) 0.1641(8) 0.079(2) Uani 1 1 d .
C4 C -0.1473(2) -0.07609(12) 0.2286(7) 0.067(2) Uani 1 1 d .
C5 C -0.1430(2) -0.07273(12) 0.3388(7) 0.0565(16) Uani 1 1 d .
C6 C -0.1192(3) -0.05690(13) 0.3714(7) 0.070(2) Uani 1 1 d .
H6 H -0.1119 -0.0564 0.4408 0.084 Uiso 1 1 calc R
C7 C -0.0795(5) -0.0229(3) 0.3382(15) 0.125(4) Uani 1 1 d U
C8 C -0.1339(4) -0.0650(2) 0.0399(8) 0.104(4) Uani 1 1 d .
H8A H -0.1206 -0.0539 0.0042 0.157 Uiso 1 1 calc R
H8B H -0.1628 -0.0658 0.0197 0.157 Uiso 1 1 calc R
H8C H -0.1201 -0.0776 0.0229 0.157 Uiso 1 1 calc R
C9 C -0.1534(2) -0.08864(14) 0.4091(5) 0.0565(18) Uani 1 1 d .
H9 H -0.1456 -0.0864 0.4773 0.068 Uiso 1 1 calc R
C10 C -0.1738(2) -0.12096(16) 0.4757(5) 0.068(2) Uani 1 1 d .
C11 C -0.1806(3) -0.11269(17) 0.5826(5) 0.072(2) Uani 1 1 d .
H11A H -0.2059 -0.1045 0.5846 0.087 Uiso 1 1 calc R
H11B H -0.1572 -0.1041 0.6026 0.087 Uiso 1 1 calc R
C12 C -0.1845(5) -0.1316(2) 0.6596(7) 0.105(4) Uani 1 1 d .
H12A H -0.1583 -0.1391 0.6602 0.126 Uiso 1 1 calc R
H12B H -0.1896 -0.1266 0.7289 0.126 Uiso 1 1 calc R
C13 C -0.2180(3) -0.1451(3) 0.6293(8) 0.117(6) Uani 1 1 d .
H13A H -0.2443 -0.1377 0.6301 0.141 Uiso 1 1 calc R
H13B H -0.2201 -0.1563 0.6783 0.141 Uiso 1 1 calc R
C14 C -0.2101(2) -0.15394(16) 0.5185(6) 0.072(2) Uani 1 1 d .
H14A H -0.1837 -0.1613 0.5166 0.087 Uiso 1 1 calc R
H14B H -0.2323 -0.1633 0.4996 0.087 Uiso 1 1 calc R
C15 C -0.2090(2) -0.13618(15) 0.4449(6) 0.064(2) Uani 1 1 d .
C16 C -0.1966(2) -0.16456(13) 0.1992(6) 0.0550(19) Uani 1 1 d .
C17 C -0.2022(2) -0.18526(12) 0.1710(7) 0.0623(19) Uani 1 1 d .
H17 H -0.2092 -0.1946 0.2223 0.075 Uiso 1 1 calc R
C18 C -0.1980(3) -0.19216(12) 0.0729(7) 0.069(2) Uani 1 1 d .
C19 C -0.1827(2) -0.17736(12) 0.0020(8) 0.070(2) Uani 1 1 d .
H19 H -0.1776 -0.1818 -0.0650 0.084 Uiso 1 1 calc R
C20 C -0.1746(2) -0.15682(13) 0.0228(6) 0.062(2) Uani 1 1 d .
C21 C -0.18248(19) -0.15038(10) 0.1206(5) 0.0434(14) Uani 1 1 d .
C22 C -0.2018(2) -0.15923(13) 0.3031(5) 0.0522(18) Uani 1 1 d .
H22 H -0.2067 -0.1698 0.3498 0.063 Uiso 1 1 calc R
C23 C -0.2039(3) -0.21281(18) 0.0398(9) 0.089(3) Uani 1 1 d U
C24 C -0.1587(3) -0.14229(12) -0.0562(7) 0.070(2) Uani 1 1 d .
H24A H -0.1563 -0.1289 -0.0265 0.105 Uiso 1 1 calc R
H24B H -0.1777 -0.1419 -0.1135 0.105 Uiso 1 1 calc R
H24C H -0.1317 -0.1467 -0.0798 0.105 Uiso 1 1 calc R
C25 C -0.3470(2) -0.20898(13) 0.0398(7) 0.066(2) Uani 1 1 d .
C26 C -0.3662(2) -0.19696(13) 0.1114(7) 0.0576(18) Uani 1 1 d .
H26 H -0.3644 -0.2002 0.1812 0.069 Uiso 1 1 calc R
C27 C -0.3895(2) -0.17905(12) 0.0786(5) 0.0509(16) Uani 1 1 d .
C28 C -0.3940(2) -0.17636(11) -0.0272(5) 0.0537(17) Uani 1 1 d .
C29 C -0.3741(3) -0.18918(13) -0.1028(6) 0.0613(19) Uani 1 1 d .
C30 C -0.3536(4) -0.20570(15) -0.0632(7) 0.077(2) Uani 1 1 d .
H30 H -0.3434 -0.2154 -0.1093 0.092 Uiso 1 1 calc R
C31 C -0.3240(4) -0.22622(17) 0.0812(8) 0.089(3) Uani 1 1 d .
C32 C -0.4070(2) -0.16664(12) 0.1559(7) 0.0601(19) Uani 1 1 d .
H32 H -0.4036 -0.1708 0.2240 0.072 Uiso 1 1 calc R
C33 C -0.3833(4) -0.18668(15) -0.2096(8) 0.095(3) Uani 1 1 d .
H33A H -0.3995 -0.1745 -0.2193 0.142 Uiso 1 1 calc R
H33B H -0.3989 -0.1983 -0.2338 0.142 Uiso 1 1 calc R
H33C H -0.3576 -0.1856 -0.2478 0.142 Uiso 1 1 calc R
C34 C -0.4467(2) -0.13723(16) 0.2220(6) 0.067(2) Uani 1 1 d .
C35 C -0.4360(2) -0.14332(17) 0.3294(6) 0.074(3) Uani 1 1 d .
H35A H -0.4061 -0.1422 0.3400 0.089 Uiso 1 1 calc R
H35B H -0.4442 -0.1574 0.3410 0.089 Uiso 1 1 calc R
C36 C -0.4589(3) -0.12941(19) 0.4054(7) 0.085(3) Uani 1 1 d .
H36A H -0.4519 -0.1331 0.4758 0.102 Uiso 1 1 calc R
H36B H -0.4889 -0.1307 0.3966 0.102 Uiso 1 1 calc R
C37 C -0.4439(4) -0.1060(2) 0.3816(8) 0.094(3) Uani 1 1 d .
H37A H -0.4578 -0.0967 0.4289 0.113 Uiso 1 1 calc R
H37B H -0.4140 -0.1048 0.3926 0.113 Uiso 1 1 calc R
C38 C -0.4541(3) -0.10002(17) 0.2729(6) 0.076(2) Uani 1 1 d .
H38A H -0.4440 -0.0863 0.2597 0.091 Uiso 1 1 calc R
H38B H -0.4842 -0.1001 0.2633 0.091 Uiso 1 1 calc R
C39 C -0.4339(2) -0.11481(14) 0.1970(5) 0.0584(19) Uani 1 1 d .
C40 C -0.4471(2) -0.08752(11) -0.0554(6) 0.0493(15) Uani 1 1 d .
C41 C -0.43632(19) -0.10210(11) -0.1350(5) 0.0493(15) Uani 1 1 d .
C42 C -0.43210(19) -0.09479(10) -0.2345(5) 0.0491(15) Uani 1 1 d .
C43 C -0.4422(3) -0.07501(11) -0.2576(6) 0.0668(19) Uani 1 1 d .
H43 H -0.4401 -0.0706 -0.3257 0.080 Uiso 1 1 calc R
C44 C -0.4554(4) -0.06107(12) -0.1822(7) 0.078(3) Uani 1 1 d .
C45 C -0.4568(2) -0.06790(12) -0.0813(6) 0.0567(18) Uani 1 1 d .
H45 H -0.4647 -0.0588 -0.0295 0.068 Uiso 1 1 calc R
C46 C -0.4460(2) -0.09355(12) 0.0530(7) 0.0545(17) Uani 1 1 d .
H46 H -0.4499 -0.0833 0.1017 0.065 Uiso 1 1 calc R
C47 C -0.4168(3) -0.10960(14) -0.3177(8) 0.072(2) Uani 1 1 d U
H47A H -0.4111 -0.1227 -0.2871 0.109 Uiso 1 1 calc R
H47B H -0.3916 -0.1043 -0.3484 0.109 Uiso 1 1 calc R
H47C H -0.4379 -0.1111 -0.3698 0.109 Uiso 1 1 calc R
C48 C -0.4727(3) -0.03998(17) -0.2140(9) 0.089(3) Uani 1 1 d U
N1 N -0.42731(18) -0.14990(10) 0.1403(4) 0.0525(14) Uani 1 1 d .
N2 N -0.44014(18) -0.11181(11) 0.0873(4) 0.0541(15) Uani 1 1 d .
N3 N -0.20058(15) -0.14160(9) 0.3377(4) 0.0462(12) Uani 1 1 d .
N4 N -0.17184(19) -0.10535(12) 0.3923(5) 0.0600(16) Uani 1 1 d .
O1 O -0.5000 -0.14225(11) 0.0000 0.0622(17) Uani 1 2 d S
O2 O -0.2500 -0.10716(10) 0.2500 0.0589(16) Uani 1 2 d S
O3 O -0.4618(4) -0.0329(2) -0.3030(12) 0.168(4) Uani 1 1 d U
O4 O -0.4784(3) -0.02700(16) -0.1505(8) 0.123(3) Uani 1 1 d U
O5 O -0.41623(19) -0.16022(9) -0.0661(5) 0.0726(16) Uani 1 1 d .
O6 O -0.42823(17) -0.12107(8) -0.1147(4) 0.0570(12) Uani 1 1 d .
O7 O -0.16645(18) -0.09104(9) 0.1920(4) 0.0672(14) Uani 1 1 d .
O8 O -0.17692(15) -0.13099(8) 0.1421(4) 0.0561(13) Uani 1 1 d .
O9 O -0.0674(3) -0.01073(14) 0.2787(8) 0.120(3) Uani 1 1 d U
O10 O -0.0731(3) -0.02138(18) 0.4323(10) 0.136(3) Uani 1 1 d U
O11 O -0.3174(2) -0.22895(12) 0.1710(7) 0.106(2) Uani 1 1 d .
O12 O -0.3104(3) -0.23988(14) -0.0007(9) 0.121(2) Uani 1 1 d U
O13 O -0.2172(3) -0.22633(18) 0.0999(9) 0.133(3) Uani 1 1 d U
O14 O -0.2102(5) -0.2170(2) -0.0619(12) 0.173(5) Uani 1 1 d U
O1W O -0.3582(14) 0.0000 0.0000 0.363(18) Uani 1 2 d SU
O2W O -0.5524(7) 0.0000 -0.5000 0.35(3) Uani 1 2 d S
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'
Fe Fe 0.3463 0.8444 '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'
Na Na 0.0362 0.0249 '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
O2 Fe1 O8 117.15(19) . .
O2 Fe1 O7 106.3(3) . .
O8 Fe1 O7 89.9(2) . .
O2 Fe1 N4 107.8(2) . .
O8 Fe1 N4 133.8(2) . .
O7 Fe1 N4 87.3(2) . .
O2 Fe1 N3 98.9(2) . .
O8 Fe1 N3 85.1(2) . .
O7 Fe1 N3 153.7(2) . .
N4 Fe1 N3 77.8(3) . .
O1 Fe2 O6 113.4(2) . .
O1 Fe2 O5 112.4(3) . .
O6 Fe2 O5 89.1(2) . .
O1 Fe2 N2 100.8(2) . .
O6 Fe2 N2 85.5(2) . .
O5 Fe2 N2 145.6(3) . .
O1 Fe2 N1 100.9(2) . .
O6 Fe2 N1 143.9(2) . .
O5 Fe2 N1 87.9(2) . .
N2 Fe2 N1 77.1(3) . .
O13 Ba1 O13 87.7(5) 14_445 .
O13 Ba1 O13 134.3(5) 14_445 12_455
O13 Ba1 O13 110.0(5) . 12_455
O13 Ba1 O13 110.0(5) 14_445 7_545
O13 Ba1 O13 134.3(5) . 7_545
O13 Ba1 O13 87.7(5) 12_455 7_545
O13 Ba1 O11 149.2(3) 14_445 12_455
O13 Ba1 O11 71.2(3) . 12_455
O13 Ba1 O11 75.4(3) 12_455 12_455
O13 Ba1 O11 73.5(3) 7_545 12_455
O13 Ba1 O11 71.2(3) 14_445 7_545
O13 Ba1 O11 149.2(3) . 7_545
O13 Ba1 O11 73.5(3) 12_455 7_545
O13 Ba1 O11 75.4(3) 7_545 7_545
O11 Ba1 O11 136.3(4) 12_455 7_545
O13 Ba1 O11 75.4(3) 14_445 14_445
O13 Ba1 O11 73.5(3) . 14_445
O13 Ba1 O11 149.2(3) 12_455 14_445
O13 Ba1 O11 71.2(3) 7_545 14_445
O11 Ba1 O11 77.1(4) 12_455 14_445
O11 Ba1 O11 120.0(4) 7_545 14_445
O13 Ba1 O11 73.5(3) 14_445 .
O13 Ba1 O11 75.4(3) . .
O13 Ba1 O11 71.2(3) 12_455 .
O13 Ba1 O11 149.2(3) 7_545 .
O11 Ba1 O11 120.0(4) 12_455 .
O11 Ba1 O11 77.1(4) 7_545 .
O11 Ba1 O11 136.3(4) 14_445 .
O4 Ba2 O4 99.0(4) 11 10_455
O4 Ba2 O4 150.6(4) 11 9
O4 Ba2 O4 88.4(4) 10_455 9
O4 Ba2 O4 88.4(4) 11 12_455
O4 Ba2 O4 150.6(4) 10_455 12_455
O4 Ba2 O4 99.0(4) 9 12_455
O4 Ba2 O10 138.1(3) 11 .
O4 Ba2 O10 83.7(3) 10_455 .
O4 Ba2 O10 70.7(3) 9 .
O4 Ba2 O10 72.3(3) 12_455 .
O4 Ba2 O10 72.3(3) 11 2
O4 Ba2 O10 70.7(3) 10_455 2
O4 Ba2 O10 83.7(3) 9 2
O4 Ba2 O10 138.1(3) 12_455 2
O10 Ba2 O10 144.3(5) . 2
O4 Ba2 O10 70.7(3) 11 3_556
O4 Ba2 O10 72.3(3) 10_455 3_556
O4 Ba2 O10 138.1(3) 9 3_556
O4 Ba2 O10 83.7(3) 12_455 3_556
O10 Ba2 O10 70.5(5) . 3_556
O10 Ba2 O10 121.5(4) 2 3_556
O4 Ba2 O10 83.7(3) 11 4_556
O4 Ba2 O10 138.1(3) 10_455 4_556
O4 Ba2 O10 72.3(3) 9 4_556
O4 Ba2 O10 70.7(3) 12_455 4_556
O10 Ba2 O10 121.5(4) . 4_556
O10 Ba2 O10 70.5(5) 2 4_556
O10 Ba2 O10 144.3(5) 3_556 4_556
O4 Ba2 Na2 42.9(2) 11 11
O4 Ba2 Na2 108.0(2) 10_455 11
O4 Ba2 Na2 107.7(2) 9 11
O4 Ba2 Na2 96.8(2) 12_455 11
O10 Ba2 Na2 168.2(2) . 11
O10 Ba2 Na2 44.2(3) 2 11
O10 Ba2 Na2 113.5(2) 3_556 11
O10 Ba2 Na2 48.6(2) 4_556 11
O4 Ba2 Na2 108.0(2) 11 10_455
O4 Ba2 Na2 42.9(2) 10_455 10_455
O4 Ba2 Na2 96.8(2) 9 10_455
O4 Ba2 Na2 107.7(2) 12_455 10_455
O10 Ba2 Na2 48.6(2) . 10_455
O10 Ba2 Na2 113.5(2) 2 10_455
O10 Ba2 Na2 44.2(3) 3_556 10_455
O10 Ba2 Na2 168.2(2) 4_556 10_455
Na2 Ba2 Na2 142.02(9) 11 10_455
O4 Ba2 Na2 96.8(2) 11 12_455
O4 Ba2 Na2 107.7(2) 10_455 12_455
O4 Ba2 Na2 108.0(2) 9 12_455
O4 Ba2 Na2 42.9(2) 12_455 12_455
O10 Ba2 Na2 44.2(3) . 12_455
O10 Ba2 Na2 168.2(2) 2 12_455
O10 Ba2 Na2 48.6(2) 3_556 12_455
O10 Ba2 Na2 113.5(2) 4_556 12_455
Na2 Ba2 Na2 129.32(12) 11 12_455
Na2 Ba2 Na2 65.05(13) 10_455 12_455
O4 Ba2 Na2 107.7(2) 11 9
O4 Ba2 Na2 96.8(2) 10_455 9
O4 Ba2 Na2 42.9(2) 9 9
O4 Ba2 Na2 108.0(2) 12_455 9
O10 Ba2 Na2 113.5(2) . 9
O10 Ba2 Na2 48.6(2) 2 9
O10 Ba2 Na2 168.2(2) 3_556 9
O10 Ba2 Na2 44.2(3) 4_556 9
Na2 Ba2 Na2 65.05(13) 11 9
Na2 Ba2 Na2 129.32(12) 10_455 9
Na2 Ba2 Na2 142.02(9) 12_455 9
Ba3 Ba3 O3 107(2) 2_455 .
Ba3 Ba3 O9 144.5(7) 2_455 10_454
O3 Ba3 O9 79.4(4) . 10_454
Ba3 Ba3 O3 65(2) 2_455 2_455
O3 Ba3 O3 161.8(6) . 2_455
O9 Ba3 O3 97.1(4) 10_454 2_455
Ba3 Ba3 O2W 124.0(5) 2_455 2_455
O3 Ba3 O2W 82.5(4) . 2_455
O9 Ba3 O2W 91.1(5) 10_454 2_455
O3 Ba3 O2W 115.5(4) 2_455 2_455
Ba3 Ba3 O9 31.5(6) 2_455 9_454
O3 Ba3 O9 92.9(4) . 9_454
O9 Ba3 O9 115.6(4) 10_454 9_454
O3 Ba3 O9 72.3(4) 2_455 9_454
O2W Ba3 O9 151.7(4) 2_455 9_454
Ba3 Ba3 O2W 50.4(4) 2_455 .
O3 Ba3 O2W 112.6(4) . .
O9 Ba3 O2W 159.3(4) 10_454 .
O3 Ba3 O2W 76.6(4) 2_455 .
O2W Ba3 O2W 74.6(8) 2_455 .
O9 Ba3 O2W 81.6(4) 9_454 .
Ba3 Ba3 O4 95.0(13) 2_455 .
O3 Ba3 O4 43.6(4) . .
O9 Ba3 O4 65.4(3) 10_454 .
O3 Ba3 O4 118.7(4) 2_455 .
O2W Ba3 O4 122.6(4) 2_455 .
O9 Ba3 O4 66.1(3) 9_454 .
O2W Ba3 O4 134.9(3) . .
Ba3 Ba3 O4 78.7(12) 2_455 2_455
O3 Ba3 O4 121.1(4) . 2_455
O9 Ba3 O4 68.7(3) 10_454 2_455
O3 Ba3 O4 42.6(4) 2_455 2_455
O2W Ba3 O4 143.0(3) 2_455 2_455
O9 Ba3 O4 61.8(3) 9_454 2_455
O2W Ba3 O4 114.4(4) . 2_455
O4 Ba3 O4 77.9(4) . 2_455
Ba3 Ba3 C48 95.8(18) 2_455 .
O3 Ba3 C48 22.9(4) . .
O9 Ba3 C48 77.1(3) 10_454 .
O3 Ba3 C48 138.9(5) 2_455 .
O2W Ba3 C48 105.3(3) 2_455 .
O9 Ba3 C48 73.9(3) 9_454 .
O2W Ba3 C48 120.7(3) . .
O4 Ba3 C48 22.4(3) . .
O4 Ba3 C48 100.0(3) 2_455 .
Ba3 Ba3 C48 78.1(17) 2_455 2_455
O3 Ba3 C48 142.7(5) . 2_455
O9 Ba3 C48 76.8(3) 10_454 2_455
O3 Ba3 C48 23.0(4) 2_455 2_455
O2W Ba3 C48 125.9(3) 2_455 2_455
O9 Ba3 C48 72.5(3) 9_454 2_455
O2W Ba3 C48 99.3(3) . 2_455
O4 Ba3 C48 99.9(3) . 2_455
O4 Ba3 C48 22.1(3) 2_455 2_455
C48 Ba3 C48 122.1(4) . 2_455
Ba3 Ba3 Ba2 87.75(9) 2_455 9_454
O3 Ba3 Ba2 82.1(4) . 9_454
O9 Ba3 Ba2 58.1(2) 10_454 9_454
O3 Ba3 Ba2 80.9(3) 2_455 9_454
O2W Ba3 Ba2 147.7(5) 2_455 9_454
O9 Ba3 Ba2 57.5(2) 9_454 9_454
O2W Ba3 Ba2 137.7(4) . 9_454
O4 Ba3 Ba2 38.9(2) . 9_454
O4 Ba3 Ba2 39.0(2) 2_455 9_454
C48 Ba3 Ba2 61.2(2) . 9_454
C48 Ba3 Ba2 61.0(2) 2_455 9_454
O14 Na1 O14 138.5(7) 14_445 .
O14 Na1 O12 68.1(4) 14_445 .
O14 Na1 O12 85.0(4) . .
O14 Na1 O12 85.0(4) 14_445 14_445
O14 Na1 O12 68.1(4) . 14_445
O12 Na1 O12 99.1(5) . 14_445
O14 Na1 Na1 110.8(3) 14_445 7_544
O14 Na1 Na1 110.8(3) . 7_544
O12 Na1 Na1 130.5(2) . 7_544
O12 Na1 Na1 130.5(2) 14_445 7_544
O1W Na2 O9 92.9(6) . 10_454
O1W Na2 O4 118.4(10) . .
O9 Na2 O4 63.9(3) 10_454 .
O1W Na2 O10 59.5(8) . 12_455
O9 Na2 O10 97.1(3) 10_454 12_455
O4 Na2 O10 67.5(3) . 12_455
O1W Na2 C7 70.7(7) . 10_454
O9 Na2 C7 22.2(3) 10_454 10_454
O4 Na2 C7 77.0(4) . 10_454
O10 Na2 C7 86.4(4) 12_455 10_454
O1W Na2 Ba2 79.6(10) . 9_454
O9 Na2 Ba2 58.0(2) 10_454 9_454
O4 Na2 Ba2 39.1(2) . 9_454
O10 Na2 Ba2 42.0(2) 12_455 9_454
C7 Na2 Ba2 56.2(3) 10_454 9_454
O1W Na2 Ba3 121.3(7) . .
O9 Na2 Ba3 31.1(2) 10_454 .
O4 Na2 Ba3 41.8(2) . .
O10 Na2 Ba3 100.1(2) 12_455 .
C7 Na2 Ba3 52.4(3) 10_454 .
Ba2 Na2 Ba3 58.90(7) 9_454 .
C6 C1 C2 114.5(8) . .
C6 C1 C7 126.3(12) . .
C2 C1 C7 118.0(12) . .
C3 C2 C1 121.6(11) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 122.9(10) . .
C2 C3 C8 119.0(10) . .
C4 C3 C8 117.6(8) . .
O7 C4 C3 120.5(8) . .
O7 C4 C5 122.7(7) . .
C3 C4 C5 116.7(7) . .
C6 C5 C9 119.5(8) . .
C6 C5 C4 118.5(8) . .
C9 C5 C4 119.8(7) . .
C5 C6 C1 123.9(9) . .
C5 C6 H6 118.0 . .
C1 C6 H6 118.0 . .
O9 C7 O10 122.6(16) . .
O9 C7 C1 122.2(17) . .
O10 C7 C1 115.1(15) . .
O9 C7 Na2 62.4(9) . 10_455
O10 C7 Na2 84.0(10) . 10_455
C1 C7 Na2 125.5(9) . 10_455
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C5 129.3(7) . .
N4 C9 H9 115.3 . .
C5 C9 H9 115.3 . .
N4 C10 C11 115.4(8) . .
N4 C10 C15 106.4(5) . .
C11 C10 C15 111.2(7) . .
C10 C11 C12 108.0(9) . .
C10 C11 H11A 110.1 . .
C12 C11 H11A 110.1 . .
C10 C11 H11B 110.1 . .
C12 C11 H11B 110.1 . .
H11A C11 H11B 108.4 . .
C13 C12 C11 111.3(9) . .
C13 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 110.7(8) . .
C12 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C15 C14 C13 107.5(9) . .
C15 C14 H14A 110.2 . .
C13 C14 H14A 110.2 . .
C15 C14 H14B 110.2 . .
C13 C14 H14B 110.2 . .
H14A C14 H14B 108.5 . .
N3 C15 C14 114.9(8) . .
N3 C15 C10 105.4(5) . .
C14 C15 C10 110.4(6) . .
C22 C16 C17 118.1(7) . .
C22 C16 C21 123.6(8) . .
C17 C16 C21 118.0(7) . .
C18 C17 C16 123.2(7) . .
C18 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C17 C18 C19 114.5(8) . .
C17 C18 C23 125.6(8) . .
C19 C18 C23 119.7(9) . .
C20 C19 C18 126.5(9) . .
C20 C19 H19 116.7 . .
C18 C19 H19 116.7 . .
C21 C20 C19 116.4(7) . .
C21 C20 C24 120.5(8) . .
C19 C20 C24 123.1(8) . .
O8 C21 C20 118.3(6) . .
O8 C21 C16 120.8(7) . .
C20 C21 C16 121.0(7) . .
N3 C22 C16 125.2(7) . .
N3 C22 H22 117.4 . .
C16 C22 H22 117.4 . .
O13 C23 O14 114.2(12) . .
O13 C23 C18 121.7(11) . .
O14 C23 C18 120.0(12) . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 120.3(8) . .
C26 C25 C31 115.2(8) . .
C30 C25 C31 124.1(9) . .
C25 C26 C27 119.8(8) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C32 126.1(7) . .
C28 C27 C26 116.4(7) . .
C32 C27 C26 117.5(7) . .
O5 C28 C27 121.0(7) . .
O5 C28 C29 115.3(6) . .
C27 C28 C29 123.6(7) . .
C30 C29 C33 123.8(8) . .
C30 C29 C28 114.7(7) . .
C33 C29 C28 120.3(7) . .
C29 C30 C25 124.5(9) . .
C29 C30 H30 117.8 . .
C25 C30 H30 117.8 . .
O11 C31 C25 124.5(10) . .
O11 C31 O12 124.4(9) . .
C25 C31 O12 111.1(9) . .
N1 C32 C27 125.4(7) . .
N1 C32 H32 117.3 . .
C27 C32 H32 117.3 . .
C29 C33 H33A 109.5 . .
C29 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C29 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N1 C34 C35 115.1(7) . .
N1 C34 C39 105.7(6) . .
C35 C34 C39 112.8(7) . .
C34 C35 C36 109.6(8) . .
C34 C35 H35A 109.8 . .
C36 C35 H35A 109.8 . .
C34 C35 H35B 109.8 . .
C36 C35 H35B 109.8 . .
H35A C35 H35B 108.2 . .
C35 C36 C37 107.3(7) . .
C35 C36 H36A 110.3 . .
C37 C36 H36A 110.3 . .
C35 C36 H36B 110.3 . .
C37 C36 H36B 110.3 . .
H36A C36 H36B 108.5 . .
C38 C37 C36 111.0(9) . .
C38 C37 H37A 109.4 . .
C36 C37 H37A 109.4 . .
C38 C37 H37B 109.4 . .
C36 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C37 C38 C39 110.5(8) . .
C37 C38 H38A 109.6 . .
C39 C38 H38A 109.6 . .
C37 C38 H38B 109.6 . .
C39 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
N2 C39 C38 119.3(7) . .
N2 C39 C34 107.2(6) . .
C38 C39 C34 110.7(7) . .
C45 C40 C41 120.0(7) . .
C45 C40 C46 119.8(6) . .
C41 C40 C46 120.2(7) . .
O6 C41 C42 120.2(6) . .
O6 C41 C40 122.3(7) . .
C42 C41 C40 117.4(7) . .
C43 C42 C41 120.6(6) . .
C43 C42 C47 121.4(7) . .
C41 C42 C47 118.0(7) . .
C42 C43 C44 122.3(8) . .
C42 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
C45 C44 C43 117.3(7) . .
C45 C44 C48 122.0(8) . .
C43 C44 C48 120.3(8) . .
C40 C45 C44 122.0(6) . .
C40 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
N2 C46 C40 125.9(7) . .
N2 C46 H46 117.0 . .
C40 C46 H46 117.0 . .
C42 C47 H47A 109.5 . .
C42 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C42 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O4 C48 O3 113.7(12) . .
O4 C48 C44 120.4(11) . .
O3 C48 C44 117.5(11) . .
O4 C48 Ba3 72.6(7) . .
O3 C48 Ba3 47.5(8) . .
C44 C48 Ba3 165.0(7) . .
O4 C48 Ba3 72.5(7) . 2_455
O3 C48 Ba3 50.9(8) . 2_455
C44 C48 Ba3 166.9(7) . 2_455
Ba3 C48 Ba3 6.0(2) . 2_455
C32 N1 C34 125.1(7) . .
C32 N1 Fe2 126.1(5) . .
C34 N1 Fe2 108.4(5) . .
C46 N2 C39 119.0(7) . .
C46 N2 Fe2 123.7(5) . .
C39 N2 Fe2 117.0(6) . .
C22 N3 C15 124.5(6) . .
C22 N3 Fe1 126.9(5) . .
C15 N3 Fe1 107.9(5) . .
C9 N4 C10 119.2(6) . .
C9 N4 Fe1 124.4(5) . .
C10 N4 Fe1 116.2(5) . .
Fe2 O1 Fe2 162.4(5) . 4_455
Fe1 O2 Fe1 151.0(4) . 12_455
C48 O3 Ba3 109.6(10) . .
C48 O3 Ba3 106.1(10) . 2_455
Ba3 O3 Ba3 7.2(3) . 2_455
C48 O4 Ba2 173.0(9) . 9_454
C48 O4 Na2 88.2(7) . .
Ba2 O4 Na2 97.9(3) 9_454 .
C48 O4 Ba3 85.0(8) . .
Ba2 O4 Ba3 97.4(3) 9_454 .
Na2 O4 Ba3 97.4(3) . .
C48 O4 Ba3 85.4(8) . 2_455
Ba2 O4 Ba3 96.2(3) 9_454 2_455
Na2 O4 Ba3 103.8(3) . 2_455
Ba3 O4 Ba3 6.3(3) . 2_455
C28 O5 Fe2 133.3(5) . .
C41 O6 Fe2 131.3(4) . .
C4 O7 Fe1 134.3(6) . .
C21 O8 Fe1 132.9(4) . .
C7 O9 Ba3 143.8(10) . 10_455
C7 O9 Na2 95.4(10) . 10_455
Ba3 O9 Na2 114.9(4) 10_455 10_455
C7 O9 Ba3 141.0(10) . 9
Ba3 O9 Ba3 3.98(17) 10_455 9
Na2 O9 Ba3 115.4(4) 10_455 9
C7 O10 Ba2 118.3(10) . .
C7 O10 Na2 145.3(10) . 12_455
Ba2 O10 Na2 93.8(4) . 12_455
C31 O11 Ba1 125.1(6) . .
C31 O12 Na1 147.2(7) . .
C23 O13 Ba1 170.1(9) . .
C23 O14 Na1 125.2(10) . .
Na2 O1W Na2 136(2) . 3
Ba3 O2W Ba3 110.9(9) 2_455 4_454
Ba3 O2W Ba3 5.6(2) 2_455 .
Ba3 O2W Ba3 105.4(8) 4_454 .
Ba3 O2W Ba3 105.4(8) 2_455 3_554
Ba3 O2W Ba3 5.6(2) 4_454 3_554
Ba3 O2W Ba3 99.9(7) . 3_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.7718(19) .
Fe1 O8 1.903(5) .
Fe1 O7 1.934(6) .
Fe1 N4 2.067(6) .
Fe1 N3 2.133(6) .
Fe2 O1 1.7665(14) .
Fe2 O6 1.898(5) .
Fe2 O5 1.899(5) .
Fe2 N2 2.095(6) .
Fe2 N1 2.103(5) .
Ba1 O13 2.697(12) 14_445
Ba1 O13 2.697(12) .
Ba1 O13 2.697(12) 12_455
Ba1 O13 2.697(12) 7_545
Ba1 O11 2.752(6) 12_455
Ba1 O11 2.752(6) 7_545
Ba1 O11 2.752(6) 14_445
Ba1 O11 2.752(6) .
Ba2 O4 2.719(11) 11
Ba2 O4 2.719(11) 10_455
Ba2 O4 2.719(11) 9
Ba2 O4 2.719(11) 12_455
Ba2 O10 2.861(11) .
Ba2 O10 2.861(11) 2
Ba2 O10 2.861(11) 3_556
Ba2 O10 2.861(11) 4_556
Ba2 Na2 4.269(4) 11
Ba2 Na2 4.269(4) 10_455
Ba2 Na2 4.269(4) 12_455
Ba2 Na2 4.269(4) 9
Ba3 Ba3 0.336(13) 2_455
Ba3 O3 2.445(15) .
Ba3 O9 2.535(11) 10_454
Ba3 O3 2.566(15) 2_455
Ba3 O2W 2.658(14) 2_455
Ba3 O9 2.816(11) 9_454
Ba3 O2W 2.860(15) .
Ba3 O4 2.992(11) .
Ba3 O4 3.039(11) 2_455
Ba3 C48 3.124(12) .
Ba3 C48 3.176(13) 2_455
Ba3 Ba2 4.2924(14) 9_454
Na1 O14 2.678(16) 14_445
Na1 O14 2.678(16) .
Na1 O12 2.683(10) .
Na1 O12 2.683(10) 14_445
Na1 Na1 2.977(7) 7_544
Na2 O1W 2.477(18) .
Na2 O9 2.746(10) 10_454
Na2 O4 2.936(11) .
Na2 O10 2.984(13) 12_455
Na2 C7 3.086(17) 10_454
Na2 Ba2 4.269(4) 9_454
C1 C6 1.416(15) .
C1 C2 1.417(15) .
C1 C7 1.495(19) .
C2 C3 1.344(13) .
C2 H2 0.9300 .
C3 C4 1.389(13) .
C3 C8 1.631(15) .
C4 O7 1.247(9) .
C4 C5 1.451(13) .
C5 C6 1.351(11) .
C5 C9 1.423(11) .
C6 H6 0.9300 .
C7 O9 1.172(18) .
C7 O10 1.241(19) .
C7 Na2 3.086(17) 10_455
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N4 1.260(11) .
C9 H9 0.9300 .
C10 N4 1.488(11) .
C10 C11 1.503(10) .
C10 C15 1.555(12) .
C11 C12 1.595(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.444(18) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.567(16) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.503(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N3 1.459(10) .
C16 C22 1.400(10) .
C16 C17 1.413(12) .
C16 C21 1.450(9) .
C17 C18 1.356(13) .
C17 H17 0.9300 .
C18 C19 1.421(11) .
C18 C23 1.430(14) .
C19 C20 1.394(12) .
C19 H19 0.9300 .
C20 C21 1.358(11) .
C20 C24 1.487(10) .
C21 O8 1.310(8) .
C22 N3 1.237(10) .
C22 H22 0.9300 .
C23 O13 1.252(15) .
C23 O14 1.361(17) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.362(13) .
C25 C30 1.368(13) .
C25 C31 1.448(12) .
C26 C27 1.451(10) .
C26 H26 0.9300 .
C27 C28 1.390(10) .
C27 C32 1.405(11) .
C28 O5 1.368(8) .
C28 C29 1.437(11) .
C29 C30 1.365(12) .
C29 C33 1.423(13) .
C30 H30 0.9300 .
C31 O11 1.197(12) .
C31 O12 1.453(15) .
C32 N1 1.289(10) .
C32 H32 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N1 1.480(10) .
C34 C35 1.487(12) .
C34 C39 1.555(13) .
C35 C36 1.527(14) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.634(17) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.498(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39 1.522(12) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 N2 1.448(9) .
C40 C45 1.362(11) .
C40 C41 1.446(9) .
C40 C46 1.459(11) .
C41 O6 1.294(9) .
C41 C42 1.382(10) .
C42 C43 1.366(10) .
C42 C47 1.529(11) .
C43 C44 1.402(10) .
C43 H43 0.9300 .
C44 C45 1.383(12) .
C44 C48 1.542(14) .
C45 H45 0.9300 .
C46 N2 1.288(10) .
C46 H46 0.9300 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 O4 1.196(14) .
C48 O3 1.290(16) .
C48 Ba3 3.176(13) 2_455
O1 Fe2 1.7665(14) 4_455
O2 Fe1 1.7718(19) 12_455
O3 Ba3 2.566(15) 2_455
O4 Ba2 2.719(11) 9_454
O4 Ba3 3.039(11) 2_455
O9 Ba3 2.536(11) 10_455
O9 Na2 2.746(10) 10_455
O9 Ba3 2.816(11) 9
O10 Na2 2.984(13) 12_455
O1W Na2 2.477(18) 3
O2W Ba3 2.658(14) 2_455
O2W Ba3 2.658(14) 4_454
O2W Ba3 2.860(15) 3_554
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_4
Ba3 Ba3 Na2 O1W -98(3) 2_455 .
O3 Ba3 Na2 O1W -164.1(9) . .
O9 Ba3 Na2 O1W 26.6(9) 10_454 .
O3 Ba3 Na2 O1W -6.2(9) 2_455 .
O2W Ba3 Na2 O1W 117.3(8) 2_455 .
O9 Ba3 Na2 O1W -85.8(8) 9_454 .
O2W Ba3 Na2 O1W 168.4(12) . .
O4 Ba3 Na2 O1W -98.9(9) . .
O4 Ba3 Na2 O1W -25.8(9) 2_455 .
C48 Ba3 Na2 O1W -131.7(9) . .
C48 Ba3 Na2 O1W -10.2(8) 2_455 .
Ba2 Ba3 Na2 O1W -52.1(8) 9_454 .
Ba3 Ba3 Na2 O9 -124(2) 2_455 10_454
O3 Ba3 Na2 O9 169.4(7) . 10_454
O3 Ba3 Na2 O9 -32.7(6) 2_455 10_454
O2W Ba3 Na2 O9 90.7(5) 2_455 10_454
O9 Ba3 Na2 O9 -112.4(5) 9_454 10_454
O2W Ba3 Na2 O9 141.8(10) . 10_454
O4 Ba3 Na2 O9 -125.4(5) . 10_454
O4 Ba3 Na2 O9 -52.3(5) 2_455 10_454
C48 Ba3 Na2 O9 -158.2(5) . 10_454
C48 Ba3 Na2 O9 -36.8(5) 2_455 10_454
Ba2 Ba3 Na2 O9 -78.7(4) 9_454 10_454
Ba3 Ba3 Na2 O4 1(2) 2_455 .
O3 Ba3 Na2 O4 -65.2(6) . .
O9 Ba3 Na2 O4 125.4(5) 10_454 .
O3 Ba3 Na2 O4 92.7(5) 2_455 .
O2W Ba3 Na2 O4 -143.9(4) 2_455 .
O9 Ba3 Na2 O4 13.1(4) 9_454 .
O2W Ba3 Na2 O4 -92.8(9) . .
O4 Ba3 Na2 O4 73.1(5) 2_455 .
C48 Ba3 Na2 O4 -32.8(4) . .
C48 Ba3 Na2 O4 88.6(4) 2_455 .
Ba2 Ba3 Na2 O4 46.8(3) 9_454 .
Ba3 Ba3 Na2 O10 -37(2) 2_455 12_455
O3 Ba3 Na2 O10 -103.7(5) . 12_455
O9 Ba3 Na2 O10 86.9(5) 10_454 12_455
O3 Ba3 Na2 O10 54.2(5) 2_455 12_455
O2W Ba3 Na2 O10 177.6(3) 2_455 12_455
O9 Ba3 Na2 O10 -25.4(3) 9_454 12_455
O2W Ba3 Na2 O10 -131.3(9) . 12_455
O4 Ba3 Na2 O10 -38.5(4) . 12_455
O4 Ba3 Na2 O10 34.6(3) 2_455 12_455
C48 Ba3 Na2 O10 -71.3(4) . 12_455
C48 Ba3 Na2 O10 50.1(3) 2_455 12_455
Ba2 Ba3 Na2 O10 8.2(2) 9_454 12_455
Ba3 Ba3 Na2 C7 -115(2) 2_455 10_454
O3 Ba3 Na2 C7 178.9(6) . 10_454
O9 Ba3 Na2 C7 9.5(6) 10_454 10_454
O3 Ba3 Na2 C7 -23.2(6) 2_455 10_454
O2W Ba3 Na2 C7 100.2(5) 2_455 10_454
O9 Ba3 Na2 C7 -102.8(5) 9_454 10_454
O2W Ba3 Na2 C7 151.3(10) . 10_454
O4 Ba3 Na2 C7 -115.9(5) . 10_454
O4 Ba3 Na2 C7 -42.8(5) 2_455 10_454
C48 Ba3 Na2 C7 -148.7(5) . 10_454
C48 Ba3 Na2 C7 -27.3(5) 2_455 10_454
Ba2 Ba3 Na2 C7 -69.2(4) 9_454 10_454
Ba3 Ba3 Na2 Ba2 -46(2) 2_455 9_454
O3 Ba3 Na2 Ba2 -112.0(5) . 9_454
O9 Ba3 Na2 Ba2 78.7(4) 10_454 9_454
O3 Ba3 Na2 Ba2 45.9(4) 2_455 9_454
O2W Ba3 Na2 Ba2 169.4(2) 2_455 9_454
O9 Ba3 Na2 Ba2 -33.7(2) 9_454 9_454
O2W Ba3 Na2 Ba2 -139.5(9) . 9_454
O4 Ba3 Na2 Ba2 -46.8(3) . 9_454
O4 Ba3 Na2 Ba2 26.3(2) 2_455 9_454
C48 Ba3 Na2 Ba2 -79.5(3) . 9_454
C48 Ba3 Na2 Ba2 41.9(2) 2_455 9_454
C6 C1 C2 C3 12.3(17) . .
C7 C1 C2 C3 -179.3(11) . .
C1 C2 C3 C4 -9.3(18) . .
C1 C2 C3 C8 179.7(11) . .
C2 C3 C4 O7 -176.7(10) . .
C8 C3 C4 O7 -5.6(14) . .
C2 C3 C4 C5 6.6(15) . .
C8 C3 C4 C5 177.7(9) . .
O7 C4 C5 C6 175.4(8) . .
C3 C4 C5 C6 -8.0(12) . .
O7 C4 C5 C9 12.4(12) . .
C3 C4 C5 C9 -171.0(8) . .
C9 C5 C6 C1 175.7(8) . .
C4 C5 C6 C1 12.7(14) . .
C2 C1 C6 C5 -14.4(15) . .
C7 C1 C6 C5 178.3(11) . .
C6 C1 C7 O9 177.2(12) . .
C2 C1 C7 O9 10(2) . .
C6 C1 C7 O10 -5(2) . .
C2 C1 C7 O10 -171.5(13) . .
C6 C1 C7 Na2 -105.7(13) . 10_455
C2 C1 C7 Na2 87.4(14) . 10_455
C6 C5 C9 N4 -173.2(8) . .
C4 C5 C9 N4 -10.3(12) . .
N4 C10 C11 C12 176.6(8) . .
C15 C10 C11 C12 55.3(10) . .
C10 C11 C12 C13 -57.6(13) . .
C11 C12 C13 C14 60.5(14) . .
C12 C13 C14 C15 -61.6(11) . .
C13 C14 C15 N3 178.2(6) . .
C13 C14 C15 C10 59.3(8) . .
N4 C10 C15 N3 48.9(8) . .
C11 C10 C15 N3 175.3(7) . .
N4 C10 C15 C14 173.5(7) . .
C11 C10 C15 C14 -60.1(10) . .
C22 C16 C17 C18 179.9(8) . .
C21 C16 C17 C18 -4.8(11) . .
C16 C17 C18 C19 6.8(12) . .
C16 C17 C18 C23 -179.1(9) . .
C17 C18 C19 C20 -4.2(13) . .
C23 C18 C19 C20 -178.7(9) . .
C18 C19 C20 C21 -0.6(13) . .
C18 C19 C20 C24 -179.9(8) . .
C19 C20 C21 O8 -177.2(7) . .
C24 C20 C21 O8 2.2(10) . .
C19 C20 C21 C16 2.9(10) . .
C24 C20 C21 C16 -177.7(7) . .
C22 C16 C21 O8 -5.4(10) . .
C17 C16 C21 O8 179.6(6) . .
C22 C16 C21 C20 174.5(7) . .
C17 C16 C21 C20 -0.5(10) . .
C17 C16 C22 N3 -175.0(7) . .
C21 C16 C22 N3 10.0(12) . .
C17 C18 C23 O13 6.0(16) . .
C19 C18 C23 O13 179.9(10) . .
C17 C18 C23 O14 161.8(11) . .
C19 C18 C23 O14 -24.3(16) . .
C30 C25 C26 C27 -7.9(13) . .
C31 C25 C26 C27 178.9(8) . .
C25 C26 C27 C28 6.0(11) . .
C25 C26 C27 C32 -177.0(7) . .
C32 C27 C28 O5 1.6(13) . .
C26 C27 C28 O5 178.4(7) . .
C32 C27 C28 C29 177.8(8) . .
C26 C27 C28 C29 -5.4(12) . .
O5 C28 C29 C30 -177.3(8) . .
C27 C28 C29 C30 6.4(13) . .
O5 C28 C29 C33 -9.5(13) . .
C27 C28 C29 C33 174.1(9) . .
C33 C29 C30 C25 -175.5(12) . .
C28 C29 C30 C25 -8.2(16) . .
C26 C25 C30 C29 9.4(17) . .
C31 C25 C30 C29 -178.0(10) . .
C26 C25 C31 O11 -8.7(17) . .
C30 C25 C31 O11 178.4(12) . .
C26 C25 C31 O12 170.8(8) . .
C30 C25 C31 O12 -2.2(15) . .
C28 C27 C32 N1 -5.6(12) . .
C26 C27 C32 N1 177.7(7) . .
N1 C34 C35 C36 -178.5(7) . .
C39 C34 C35 C36 60.2(8) . .
C34 C35 C36 C37 -59.2(9) . .
C35 C36 C37 C38 59.4(11) . .
C36 C37 C38 C39 -57.1(11) . .
C37 C38 C39 N2 179.7(8) . .
C37 C38 C39 C34 54.5(10) . .
N1 C34 C39 N2 45.1(7) . .
C35 C34 C39 N2 171.7(6) . .
N1 C34 C39 C38 176.9(6) . .
C35 C34 C39 C38 -56.6(8) . .
C45 C40 C41 O6 -177.6(7) . .
C46 C40 C41 O6 4.7(10) . .
C45 C40 C41 C42 6.8(9) . .
C46 C40 C41 C42 -171.0(7) . .
O6 C41 C42 C43 177.4(7) . .
C40 C41 C42 C43 -6.9(10) . .
O6 C41 C42 C47 -1.4(9) . .
C40 C41 C42 C47 174.4(6) . .
C41 C42 C43 C44 2.6(13) . .
C47 C42 C43 C44 -178.6(9) . .
C42 C43 C44 C45 2.0(14) . .
C42 C43 C44 C48 -170.8(9) . .
C41 C40 C45 C44 -2.4(12) . .
C46 C40 C45 C44 175.4(8) . .
C43 C44 C45 C40 -2.0(14) . .
C48 C44 C45 C40 170.6(8) . .
C45 C40 C46 N2 174.8(7) . .
C41 C40 C46 N2 -7.4(12) . .
C45 C44 C48 O4 18.3(17) . .
C43 C44 C48 O4 -169.3(11) . .
C45 C44 C48 O3 164.5(12) . .
C43 C44 C48 O3 -23.1(16) . .
C45 C44 C48 Ba3 166(2) . .
C43 C44 C48 Ba3 -21(3) . .
C45 C44 C48 Ba3 -170(3) . 2_455
C43 C44 C48 Ba3 3(4) . 2_455
Ba3 Ba3 C48 O4 -88.9(12) 2_455 .
O3 Ba3 C48 O4 149.2(14) . .
O9 Ba3 C48 O4 55.8(7) 10_454 .
O3 Ba3 C48 O4 -30.1(10) 2_455 .
O2W Ba3 C48 O4 143.4(8) 2_455 .
O9 Ba3 C48 O4 -66.0(7) 9_454 .
O2W Ba3 C48 O4 -135.7(8) . .
O4 Ba3 C48 O4 -9.4(9) 2_455 .
C48 Ba3 C48 O4 -9.3(7) 2_455 .
Ba2 Ba3 C48 O4 -4.7(6) 9_454 .
Ba3 Ba3 C48 O3 121.9(15) 2_455 .
O9 Ba3 C48 O3 -93.4(10) 10_454 .
O3 Ba3 C48 O3 -179.3(8) 2_455 .
O2W Ba3 C48 O3 -5.8(11) 2_455 .
O9 Ba3 C48 O3 144.8(11) 9_454 .
O2W Ba3 C48 O3 75.1(11) . .
O4 Ba3 C48 O3 -149.2(14) . .
O4 Ba3 C48 O3 -158.6(10) 2_455 .
C48 Ba3 C48 O3 -158.5(11) 2_455 .
Ba2 Ba3 C48 O3 -153.9(11) 9_454 .
Ba3 Ba3 C48 C44 120(3) 2_455 .
O3 Ba3 C48 C44 -2(3) . .
O9 Ba3 C48 C44 -96(3) 10_454 .
O3 Ba3 C48 C44 178(3) 2_455 .
O2W Ba3 C48 C44 -8(3) 2_455 .
O9 Ba3 C48 C44 143(3) 9_454 .
O2W Ba3 C48 C44 73(3) . .
O4 Ba3 C48 C44 -151(3) . .
O4 Ba3 C48 C44 -161(3) 2_455 .
C48 Ba3 C48 C44 -161(3) 2_455 .
Ba2 Ba3 C48 C44 -156(3) 9_454 .
O3 Ba3 C48 Ba3 -121.9(15) . 2_455
O9 Ba3 C48 Ba3 144.7(11) 10_454 2_455
O3 Ba3 C48 Ba3 58.8(11) 2_455 2_455
O2W Ba3 C48 Ba3 -127.7(11) 2_455 2_455
O9 Ba3 C48 Ba3 22.9(10) 9_454 2_455
O2W Ba3 C48 Ba3 -46.8(10) . 2_455
O4 Ba3 C48 Ba3 88.9(12) . 2_455
O4 Ba3 C48 Ba3 79.5(10) 2_455 2_455
C48 Ba3 C48 Ba3 79.6(10) 2_455 2_455
Ba2 Ba3 C48 Ba3 84.2(10) 9_454 2_455
C27 C32 N1 C34 178.2(7) . .
C27 C32 N1 Fe2 6.8(10) . .
C35 C34 N1 C32 8.7(10) . .
C39 C34 N1 C32 133.8(7) . .
C35 C34 N1 Fe2 -178.6(6) . .
C39 C34 N1 Fe2 -53.5(6) . .
O1 Fe2 N1 C32 108.6(6) . .
O6 Fe2 N1 C32 -89.5(7) . .
O5 Fe2 N1 C32 -3.8(6) . .
N2 Fe2 N1 C32 -152.7(6) . .
O1 Fe2 N1 C34 -64.0(5) . .
O6 Fe2 N1 C34 97.9(5) . .
O5 Fe2 N1 C34 -176.4(5) . .
N2 Fe2 N1 C34 34.7(5) . .
C40 C46 N2 C39 171.2(7) . .
C40 C46 N2 Fe2 -15.7(11) . .
C38 C39 N2 C46 29.4(10) . .
C34 C39 N2 C46 156.2(6) . .
C38 C39 N2 Fe2 -144.2(6) . .
C34 C39 N2 Fe2 -17.4(7) . .
O1 Fe2 N2 C46 -83.2(6) . .
O6 Fe2 N2 C46 29.8(6) . .
O5 Fe2 N2 C46 111.5(6) . .
N1 Fe2 N2 C46 177.9(6) . .
O1 Fe2 N2 C39 90.0(5) . .
O6 Fe2 N2 C39 -157.0(5) . .
O5 Fe2 N2 C39 -75.2(7) . .
N1 Fe2 N2 C39 -8.8(5) . .
C16 C22 N3 C15 175.5(7) . .
C16 C22 N3 Fe1 6.6(11) . .
C14 C15 N3 C22 13.3(9) . .
C10 C15 N3 C22 135.0(8) . .
C14 C15 N3 Fe1 -176.0(5) . .
C10 C15 N3 Fe1 -54.3(6) . .
O2 Fe1 N3 C22 97.7(6) . .
O8 Fe1 N3 C22 -19.0(6) . .
O7 Fe1 N3 C22 -98.9(8) . .
N4 Fe1 N3 C22 -155.9(6) . .
O2 Fe1 N3 C15 -72.7(4) . .
O8 Fe1 N3 C15 170.6(4) . .
O7 Fe1 N3 C15 90.7(6) . .
N4 Fe1 N3 C15 33.7(4) . .
C5 C9 N4 C10 171.0(7) . .
C5 C9 N4 Fe1 -4.0(12) . .
C11 C10 N4 C9 38.9(9) . .
C15 C10 N4 C9 162.7(7) . .
C11 C10 N4 Fe1 -145.6(6) . .
C15 C10 N4 Fe1 -21.8(8) . .
O2 Fe1 N4 C9 -94.6(7) . .
O8 Fe1 N4 C9 99.0(7) . .
O7 Fe1 N4 C9 11.7(7) . .
N3 Fe1 N4 C9 169.8(7) . .
O2 Fe1 N4 C10 90.2(5) . .
O8 Fe1 N4 C10 -76.2(6) . .
O7 Fe1 N4 C10 -163.5(5) . .
N3 Fe1 N4 C10 -5.4(5) . .
O6 Fe2 O1 Fe2 -54.47(18) . 4_455
O5 Fe2 O1 Fe2 -153.7(2) . 4_455
N2 Fe2 O1 Fe2 35.26(19) . 4_455
N1 Fe2 O1 Fe2 114.03(19) . 4_455
O8 Fe1 O2 Fe1 56.84(19) . 12_455
O7 Fe1 O2 Fe1 155.37(17) . 12_455
N4 Fe1 O2 Fe1 -112.2(2) . 12_455
N3 Fe1 O2 Fe1 -32.22(17) . 12_455
O4 C48 O3 Ba3 -32.3(14) . .
C44 C48 O3 Ba3 179.3(8) . .
Ba3 C48 O3 Ba3 6.6(3) 2_455 .
O4 C48 O3 Ba3 -38.9(13) . 2_455
C44 C48 O3 Ba3 172.7(8) . 2_455
Ba3 C48 O3 Ba3 -6.6(3) . 2_455
Ba3 Ba3 O3 C48 -62.2(11) 2_455 .
O9 Ba3 O3 C48 81.8(10) 10_454 .
O3 Ba3 O3 C48 1.5(17) 2_455 .
O2W Ba3 O3 C48 174.4(11) 2_455 .
O9 Ba3 O3 C48 -33.7(10) 9_454 .
O2W Ba3 O3 C48 -115.8(10) . .
O4 Ba3 O3 C48 16.5(8) . .
O4 Ba3 O3 C48 24.8(12) 2_455 .
C48 Ba3 O3 C48 30.9(15) 2_455 .
Ba2 Ba3 O3 C48 22.9(9) 9_454 .
O9 Ba3 O3 Ba3 144.0(4) 10_454 2_455
O3 Ba3 O3 Ba3 63.7(11) 2_455 2_455
O2W Ba3 O3 Ba3 -123.4(6) 2_455 2_455
O9 Ba3 O3 Ba3 28.6(4) 9_454 2_455
O2W Ba3 O3 Ba3 -53.6(6) . 2_455
O4 Ba3 O3 Ba3 78.7(6) . 2_455
O4 Ba3 O3 Ba3 87.1(5) 2_455 2_455
C48 Ba3 O3 Ba3 62.2(11) . 2_455
C48 Ba3 O3 Ba3 93.1(7) 2_455 2_455
Ba2 Ba3 O3 Ba3 85.1(4) 9_454 2_455
O3 C48 O4 Ba2 135(7) . 9_454
C44 C48 O4 Ba2 -78(8) . 9_454
Ba3 C48 O4 Ba2 110(8) . 9_454
Ba3 C48 O4 Ba2 104(8) 2_455 9_454
O3 C48 O4 Na2 -73.3(11) . .
C44 C48 O4 Na2 74.1(10) . .
Ba3 C48 O4 Na2 -97.6(3) . .
Ba3 C48 O4 Na2 -104.0(3) 2_455 .
O3 C48 O4 Ba3 24.4(11) . .
C44 C48 O4 Ba3 171.8(10) . .
Ba3 C48 O4 Ba3 -6.3(3) 2_455 .
O3 C48 O4 Ba3 30.7(11) . 2_455
C44 C48 O4 Ba3 178.1(10) . 2_455
Ba3 C48 O4 Ba3 6.3(3) . 2_455
O1W Na2 O4 C48 -168.9(7) . .
O9 Na2 O4 C48 112.7(8) 10_454 .
O10 Na2 O4 C48 -136.8(8) 12_455 .
C7 Na2 O4 C48 131.8(9) 10_454 .
Ba2 Na2 O4 C48 -176.7(9) 9_454 .
Ba3 Na2 O4 C48 84.7(8) . .
O1W Na2 O4 Ba2 7.8(4) . 9_454
O9 Na2 O4 Ba2 -70.6(3) 10_454 9_454
O10 Na2 O4 Ba2 39.9(3) 12_455 9_454
C7 Na2 O4 Ba2 -51.5(4) 10_454 9_454
Ba3 Na2 O4 Ba2 -98.5(4) . 9_454
O1W Na2 O4 Ba3 106.4(3) . .
O9 Na2 O4 Ba3 27.9(3) 10_454 .
O10 Na2 O4 Ba3 138.4(4) 12_455 .
C7 Na2 O4 Ba3 47.0(4) 10_454 .
Ba2 Na2 O4 Ba3 98.5(4) 9_454 .
O1W Na2 O4 Ba3 106.3(3) . 2_455
O9 Na2 O4 Ba3 27.8(3) 10_454 2_455
O10 Na2 O4 Ba3 138.4(4) 12_455 2_455
C7 Na2 O4 Ba3 46.9(4) 10_454 2_455
Ba2 Na2 O4 Ba3 98.5(4) 9_454 2_455
Ba3 Na2 O4 Ba3 -0.08(18) . 2_455
Ba3 Ba3 O4 C48 93.2(18) 2_455 .
O3 Ba3 O4 C48 -16.8(8) . .
O9 Ba3 O4 C48 -117.6(8) 10_454 .
O3 Ba3 O4 C48 157.9(8) 2_455 .
O2W Ba3 O4 C48 -43.1(9) 2_455 .
O9 Ba3 O4 C48 106.2(8) 9_454 .
O2W Ba3 O4 C48 58.1(9) . .
O4 Ba3 O4 C48 170.5(9) 2_455 .
C48 Ba3 O4 C48 172.0(6) 2_455 .
Ba2 Ba3 O4 C48 173.4(9) 9_454 .
Ba3 Ba3 O4 Ba2 -80.2(16) 2_455 9_454
O3 Ba3 O4 Ba2 169.8(7) . 9_454
O9 Ba3 O4 Ba2 69.0(3) 10_454 9_454
O3 Ba3 O4 Ba2 -15.5(6) 2_455 9_454
O2W Ba3 O4 Ba2 143.5(4) 2_455 9_454
O9 Ba3 O4 Ba2 -67.2(3) 9_454 9_454
O2W Ba3 O4 Ba2 -115.4(6) . 9_454
O4 Ba3 O4 Ba2 -2.90(12) 2_455 9_454
C48 Ba3 O4 Ba2 -173.4(9) . 9_454
C48 Ba3 O4 Ba2 -1.4(4) 2_455 9_454
Ba3 Ba3 O4 Na2 -179(100) 2_455 .
O3 Ba3 O4 Na2 70.7(5) . .
O9 Ba3 O4 Na2 -30.1(3) 10_454 .
O3 Ba3 O4 Na2 -114.6(5) 2_455 .
O2W Ba3 O4 Na2 44.4(5) 2_455 .
O9 Ba3 O4 Na2 -166.2(4) 9_454 .
O2W Ba3 O4 Na2 145.6(5) . .
O4 Ba3 O4 Na2 -102.0(4) 2_455 .
C48 Ba3 O4 Na2 87.5(7) . .
C48 Ba3 O4 Na2 -100.5(3) 2_455 .
Ba2 Ba3 O4 Na2 -99.1(4) 9_454 .
O3 Ba3 O4 Ba3 -110.0(17) . 2_455
O9 Ba3 O4 Ba3 149.2(17) 10_454 2_455
O3 Ba3 O4 Ba3 64.7(16) 2_455 2_455
O2W Ba3 O4 Ba3 -136.3(18) 2_455 2_455
O9 Ba3 O4 Ba3 13.0(16) 9_454 2_455
O2W Ba3 O4 Ba3 -35.2(15) . 2_455
O4 Ba3 O4 Ba3 77.3(16) 2_455 2_455
C48 Ba3 O4 Ba3 -93.2(18) . 2_455
C48 Ba3 O4 Ba3 78.8(16) 2_455 2_455
Ba2 Ba3 O4 Ba3 80.2(16) 9_454 2_455
C27 C28 O5 Fe2 0.4(12) . .
C29 C28 O5 Fe2 -176.0(6) . .
O1 Fe2 O5 C28 -100.6(7) . .
O6 Fe2 O5 C28 144.4(8) . .
N2 Fe2 O5 C28 63.7(10) . .
N1 Fe2 O5 C28 0.4(8) . .
C42 C41 O6 Fe2 -158.7(5) . .
C40 C41 O6 Fe2 25.8(9) . .
O1 Fe2 O6 C41 63.6(7) . .
O5 Fe2 O6 C41 177.7(6) . .
N2 Fe2 O6 C41 -36.3(6) . .
N1 Fe2 O6 C41 -97.1(7) . .
C3 C4 O7 Fe1 -175.7(7) . .
C5 C4 O7 Fe1 0.7(13) . .
O2 Fe1 O7 C4 97.1(8) . .
O8 Fe1 O7 C4 -144.5(8) . .
N4 Fe1 O7 C4 -10.6(8) . .
N3 Fe1 O7 C4 -65.7(11) . .
C20 C21 O8 Fe1 161.4(5) . .
C16 C21 O8 Fe1 -18.7(9) . .
O2 Fe1 O8 C21 -72.1(7) . .
O7 Fe1 O8 C21 179.6(6) . .
N4 Fe1 O8 C21 93.4(6) . .
N3 Fe1 O8 C21 25.5(6) . .
O10 C7 O9 Ba3 86(2) . 10_455
C1 C7 O9 Ba3 -96(2) . 10_455
Na2 C7 O9 Ba3 147.9(19) 10_455 10_455
O10 C7 O9 Na2 -61.7(16) . 10_455
C1 C7 O9 Na2 116.4(13) . 10_455
O10 C7 O9 Ba3 82(2) . 9
C1 C7 O9 Ba3 -100.4(18) . 9
Na2 C7 O9 Ba3 143.2(17) 10_455 9
O9 C7 O10 Ba2 -28(2) . .
C1 C7 O10 Ba2 153.6(8) . .
Na2 C7 O10 Ba2 -79.9(7) 10_455 .
O9 C7 O10 Na2 127.1(16) . 12_455
C1 C7 O10 Na2 -51(2) . 12_455
Na2 C7 O10 Na2 75.5(17) 10_455 12_455
O4 Ba2 O10 C7 139.2(11) 11 .
O4 Ba2 O10 C7 42.7(12) 10_455 .
O4 Ba2 O10 C7 -47.8(11) 9 .
O4 Ba2 O10 C7 -154.4(12) 12_455 .
O10 Ba2 O10 C7 -1.0(11) 2 .
O10 Ba2 O10 C7 116.1(13) 3_556 .
O10 Ba2 O10 C7 -101.4(12) 4_556 .
Na2 Ba2 O10 C7 -132.2(13) 11 .
Na2 Ba2 O10 C7 70.6(11) 10_455 .
Na2 Ba2 O10 C7 166.2(13) 12_455 .
Na2 Ba2 O10 C7 -52.0(12) 9 .
O4 Ba2 O10 Na2 -27.0(6) 11 12_455
O4 Ba2 O10 Na2 -123.5(3) 10_455 12_455
O4 Ba2 O10 Na2 146.0(4) 9 12_455
O4 Ba2 O10 Na2 39.4(3) 12_455 12_455
O10 Ba2 O10 Na2 -167.3(3) 2 12_455
O10 Ba2 O10 Na2 -50.1(3) 3_556 12_455
O10 Ba2 O10 Na2 92.3(3) 4_556 12_455
Na2 Ba2 O10 Na2 61.6(13) 11 12_455
Na2 Ba2 O10 Na2 -95.7(4) 10_455 12_455
Na2 Ba2 O10 Na2 141.79(19) 9 12_455
C25 C31 O11 Ba1 -152.4(8) . .
O12 C31 O11 Ba1 28.2(18) . .
O13 Ba1 O11 C31 -48.4(10) 14_445 .
O13 Ba1 O11 C31 43.6(10) . .
O13 Ba1 O11 C31 161.1(11) 12_455 .
O13 Ba1 O11 C31 -149.7(10) 7_545 .
O11 Ba1 O11 C31 101.3(10) 12_455 .
O11 Ba1 O11 C31 -122.3(12) 7_545 .
O11 Ba1 O11 C31 -2.1(10) 14_445 .
O11 C31 O12 Na1 -88.9(18) . .
C25 C31 O12 Na1 91.6(14) . .
O14 Na1 O12 C31 144.2(14) 14_445 .
O14 Na1 O12 C31 -3.5(13) . .
O12 Na1 O12 C31 63.4(12) 14_445 .
Na1 Na1 O12 C31 -116.6(12) 7_544 .
O14 C23 O13 Ba1 -141(5) . .
C18 C23 O13 Ba1 16(6) . .
O13 Ba1 O13 C23 138(5) 14_445 .
O13 Ba1 O13 C23 1(5) 12_455 .
O13 Ba1 O13 C23 -106(5) 7_545 .
O11 Ba1 O13 C23 -65(5) 12_455 .
O11 Ba1 O13 C23 92(5) 7_545 .
O11 Ba1 O13 C23 -146(5) 14_445 .
O11 Ba1 O13 C23 65(5) . .
O13 C23 O14 Na1 2.5(17) . .
C18 C23 O14 Na1 -155.1(8) . .
O14 Na1 O14 C23 1.8(11) 14_445 .
O12 Na1 O14 C23 50.2(12) . .
O12 Na1 O14 C23 -51.7(12) 14_445 .
Na1 Na1 O14 C23 -178.2(11) 7_544 .
O9 Na2 O1W Na2 56.8(2) 10_454 3
O4 Na2 O1W Na2 -5.0(3) . 3
O10 Na2 O1W Na2 -39.7(5) 12_455 3
C7 Na2 O1W Na2 57.7(4) 10_454 3
Ba2 Na2 O1W Na2 0.0 9_454 3
Ba3 Na2 O1W Na2 43.4(4) . 3
O3 Ba3 O2W Ba3 94(3) . 2_455
O9 Ba3 O2W Ba3 -143(3) 10_454 2_455
O3 Ba3 O2W Ba3 -69(2) 2_455 2_455
O2W Ba3 O2W Ba3 169(3) 2_455 2_455
O9 Ba3 O2W Ba3 5(2) 9_454 2_455
O4 Ba3 O2W Ba3 48(2) . 2_455
O4 Ba3 O2W Ba3 -49(2) 2_455 2_455
C48 Ba3 O2W Ba3 70(2) . 2_455
C48 Ba3 O2W Ba3 -66(2) 2_455 2_455
Ba2 Ba3 O2W Ba3 -9(2) 9_454 2_455
Ba3 Ba3 O2W Ba3 -170(2) 2_455 4_454
O3 Ba3 O2W Ba3 -76.0(5) . 4_454
O9 Ba3 O2W Ba3 46.6(12) 10_454 4_454
O3 Ba3 O2W Ba3 120.6(4) 2_455 4_454
O2W Ba3 O2W Ba3 -1.1(3) 2_455 4_454
O9 Ba3 O2W Ba3 -165.7(2) 9_454 4_454
O4 Ba3 O2W Ba3 -122.1(5) . 4_454
O4 Ba3 O2W Ba3 140.6(3) 2_455 4_454
C48 Ba3 O2W Ba3 -100.0(4) . 4_454
C48 Ba3 O2W Ba3 123.7(2) 2_455 4_454
Ba2 Ba3 O2W Ba3 -179.66(8) 9_454 4_454
Ba3 Ba3 O2W Ba3 -169(3) 2_455 3_554
O3 Ba3 O2W Ba3 -74.9(4) . 3_554
O9 Ba3 O2W Ba3 47.7(11) 10_454 3_554
O3 Ba3 O2W Ba3 121.7(4) 2_455 3_554
O2W Ba3 O2W Ba3 0.0 2_455 3_554
O9 Ba3 O2W Ba3 -164.6(3) 9_454 3_554
O4 Ba3 O2W Ba3 -121.0(5) . 3_554
O4 Ba3 O2W Ba3 141.7(4) 2_455 3_554
C48 Ba3 O2W Ba3 -98.9(4) . 3_554
C48 Ba3 O2W Ba3 124.8(3) 2_455 3_554
Ba2 Ba3 O2W Ba3 -178.6(3) 9_454 3_554
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.055 0.000 53 13 ' '
2 0.000 0.250 0.003 1196 195 ' '
3 0.000 0.445 0.500 53 13 ' '
4 0.000 0.555 0.500 53 13 ' '
5 0.000 0.750 0.479 1196 195 ' '
6 0.000 0.945 0.000 53 13 ' '
7 0.250 0.000 0.081 1050 155 ' '
8 0.250 0.500 0.544 1050 155 ' '
9 0.250 0.194 0.750 40 12 ' '
10 0.250 0.306 0.750 40 12 ' '
11 0.250 0.694 0.250 40 12 ' '
12 0.250 0.806 0.250 40 12 ' '
13 0.500 0.250 0.702 1196 195 ' '
14 0.500 0.750 0.202 1196 195 ' '
