#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:12:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/73/4347398.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_4347398
loop_
_publ_author_name
'Ding, Bin'
'Liu, Shi Xin'
'Cheng, Yue'
'Guo, Chao'
'Wu, Xiang Xia'
'Guo, Jian Hua'
'Liu, Yuan Yuan'
'Li, Yan'
_publ_section_title
;
 Heterometallic Alkaline Earth-Lanthanide Ba(II)-La(III) Microporous
 Metal-Organic Framework as Bifunctional Luminescent Probes of Al(3+) and
 MnO4(.).
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4391
_journal_page_last               4402
_journal_paper_doi               10.1021/acs.inorgchem.6b00111
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C55.5 H39.5 Ba3 La0.5 N2 O18.5'
_chemical_formula_weight         1511.8977
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 101.0690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7045(4)
_cell_length_b                   34.7385(12)
_cell_length_c                   17.9860(6)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.31
_cell_volume                     6563.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24592
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.6955
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3380
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         15532
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+6.1011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                14831
_reflns_number_total             16365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00111_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'NONE' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4347398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -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
_atom_site_disorder_group
Ba1 Ba 0.03389(2) 0.229296(6) 0.151329(13) 0.01390(5) Uani 1 1 d . .
Ba2 Ba -0.29372(2) 0.278863(7) -0.007938(14) 0.01542(6) Uani 1 1 d . .
Ba3 Ba 0.23274(2) 0.267378(7) 0.371108(15) 0.01985(6) Uani 1 1 d . .
La1 La 0.0000 0.317561(11) 0.5000 0.02306(8) Uani 1 2 d S .
N1 N 0.3022(6) 0.40039(15) 0.3118(3) 0.0427(13) Uani 1 1 d . .
O1 O 0.0240(3) 0.31897(10) 0.35651(17) 0.0229(6) Uani 1 1 d U .
O2 O -0.0070(3) 0.27735(11) 0.26170(18) 0.0259(7) Uani 1 1 d U .
O3 O -0.4539(3) 0.28454(9) 0.08976(17) 0.0194(6) Uani 1 1 d U .
O4 O -0.5870(3) 0.32165(13) 0.1351(3) 0.0455(11) Uani 1 1 d U .
O5 O -0.1786(4) 0.69068(14) 0.3692(3) 0.0492(11) Uani 1 1 d U .
O6 O -0.3498(3) 0.69839(11) 0.2815(2) 0.0304(8) Uani 1 1 d U .
O7 O -0.0836(3) 0.29859(9) 0.08591(17) 0.0173(6) Uani 1 1 d U .
O8 O 0.1252(3) 0.29695(9) 0.09494(17) 0.0175(6) Uani 1 1 d U .
O9 O -0.3106(3) 0.66499(11) 0.0922(2) 0.0278(7) Uani 1 1 d U .
O10 O -0.2110(3) 0.72092(9) 0.10610(17) 0.0190(6) Uani 1 1 d U .
O11 O 0.2647(3) 0.72018(9) 0.09018(18) 0.0210(6) Uani 1 1 d U .
O12 O 0.3655(4) 0.66970(13) 0.1459(2) 0.0395(9) Uani 1 1 d U .
O13 O 0.0000 0.20349(12) 0.0000 0.0158(8) Uani 1 2 d SU .
H13A H -0.0739 0.1860 -0.0026 0.019 Uiso 0.50 1 calc PR .
H13B H 0.0739 0.1860 0.0026 0.019 Uiso 0.50 1 calc PR .
O14 O -0.3777(7) 0.3595(2) 0.0063(4) 0.096(2) Uani 1 1 d U .
O15 O 0.4701(8) 0.7445(2) 0.5583(4) 0.0323(12) Uani 0.500(7) 1 d PDU 1
C53 C 0.5242(11) 0.6240(2) 0.4375(6) 0.056(5) Uani 0.500(7) 1 d PD 1
H53 H 0.5409 0.6105 0.3944 0.068 Uiso 0.500(7) 1 calc PR 1
C54 C 0.5240(11) 0.6638(2) 0.4381(5) 0.048(3) Uani 0.500(7) 1 d PD 1
H54 H 0.5406 0.6774 0.3952 0.058 Uiso 0.500(7) 1 calc PR 1
O15' O 0.4176(8) 0.7442(2) 0.5300(5) 0.0323(12) Uani 0.500(7) 1 d PDU 2
C53' C 0.5908(10) 0.6240(2) 0.4712(8) 0.056(5) Uani 0.500(7) 1 d PD 2
H53' H 0.6541 0.6105 0.4512 0.068 Uiso 0.500(7) 1 calc PR 2
C54' C 0.5906(11) 0.6638(2) 0.4713(7) 0.048(3) Uani 0.500(7) 1 d PD 2
H54' H 0.6538 0.6774 0.4513 0.058 Uiso 0.500(7) 1 calc PR 2
C55 C 0.5000 0.68391(15) 0.5000 0.059(3) Uani 1 2 d SD .
C56 C 0.5000 0.7276(2) 0.5000 0.058(3) Uani 1 2 d SDU .
O16 O 0.3092(5) 0.33551(16) 0.3191(3) 0.0561(12) Uani 1 1 d U .
O21 O 0.2620(3) 0.31946(12) 0.4941(2) 0.0334(8) Uani 1 1 d U .
O22 O 0.1742(3) 0.37506(11) 0.5208(2) 0.0294(8) Uani 1 1 d U .
O23 O 0.3063(5) 0.26562(13) 0.2333(2) 0.0459(10) Uani 1 1 d U .
H23B H 0.3226 0.2915 0.2141 0.055 Uiso 1 1 calc R .
C1 C -0.0390(4) 0.30651(13) 0.2949(3) 0.0201(9) Uani 1 1 d . .
C2 C -0.1584(4) 0.32767(13) 0.2611(2) 0.0172(8) Uani 1 1 d . .
C3 C -0.1699(4) 0.36670(12) 0.2783(2) 0.0168(8) Uani 1 1 d . .
H3 H -0.1026 0.3788 0.3125 0.020 Uiso 1 1 calc R .
C4 C -0.2755(4) 0.38825(12) 0.2472(2) 0.0155(8) Uani 1 1 d . .
C5 C -0.3766(4) 0.36875(12) 0.2012(2) 0.0145(8) Uani 1 1 d . .
H5 H -0.4533 0.3822 0.1821 0.017 Uiso 1 1 calc R .
C6 C -0.3664(4) 0.33013(12) 0.1833(2) 0.0157(8) Uani 1 1 d . .
C7 C -0.2558(4) 0.30995(12) 0.2102(2) 0.0178(8) Uani 1 1 d . .
H7 H -0.2464 0.2842 0.1942 0.021 Uiso 1 1 calc R .
C8 C -0.4775(4) 0.31099(12) 0.1321(2) 0.0159(8) Uani 1 1 d . .
C9 C -0.2807(4) 0.43015(12) 0.2595(2) 0.0161(8) Uani 1 1 d . .
C10 C -0.2100(4) 0.44793(13) 0.3231(3) 0.0206(9) Uani 1 1 d . .
H10 H -0.1607 0.4325 0.3615 0.025 Uiso 1 1 calc R .
C11 C -0.2096(5) 0.48799(13) 0.3319(3) 0.0207(9) Uani 1 1 d . .
H11 H -0.1592 0.4992 0.3758 0.025 Uiso 1 1 calc R .
C12 C -0.2815(4) 0.51150(12) 0.2776(2) 0.0169(8) Uani 1 1 d . .
C13 C -0.3547(4) 0.49396(13) 0.2143(3) 0.0202(9) Uani 1 1 d . .
H13 H -0.4058 0.5094 0.1767 0.024 Uiso 1 1 calc R .
C14 C -0.3541(4) 0.45415(13) 0.2053(3) 0.0206(9) Uani 1 1 d . .
H14 H -0.4046 0.4430 0.1614 0.025 Uiso 1 1 calc R .
C15 C -0.2774(4) 0.55398(13) 0.2862(2) 0.0183(8) Uani 1 1 d . .
C16 C -0.1750(5) 0.57218(14) 0.3317(3) 0.0318(12) Uani 1 1 d . .
H16 H -0.1064 0.5570 0.3575 0.038 Uiso 1 1 calc R .
C17 C -0.1694(5) 0.61180(15) 0.3407(4) 0.0347(13) Uani 1 1 d . .
H17 H -0.0975 0.6234 0.3718 0.042 Uiso 1 1 calc R .
C18 C -0.2689(4) 0.63432(14) 0.3045(3) 0.0240(10) Uani 1 1 d . .
C19 C -0.3703(5) 0.61750(15) 0.2579(3) 0.0339(12) Uani 1 1 d . .
H19 H -0.4376 0.6330 0.2314 0.041 Uiso 1 1 calc R .
C20 C -0.3745(6) 0.57770(15) 0.2493(3) 0.0351(13) Uani 1 1 d . .
H20 H -0.4459 0.5664 0.2172 0.042 Uiso 1 1 calc R .
C21 C -0.2641(5) 0.67696(14) 0.3186(3) 0.0298(11) Uani 1 1 d . .
C22 C 0.0235(3) 0.31472(12) 0.0940(2) 0.0123(7) Uani 1 1 d . .
C23 C 0.0300(4) 0.35796(12) 0.1044(2) 0.0127(7) Uani 1 1 d . .
C24 C -0.0816(4) 0.37913(13) 0.1051(3) 0.0182(8) Uani 1 1 d . .
H24 H -0.1610 0.3663 0.1010 0.022 Uiso 1 1 calc R .
C25 C -0.0749(4) 0.41835(13) 0.1119(3) 0.0215(9) Uani 1 1 d . .
H25 H -0.1503 0.4325 0.1136 0.026 Uiso 1 1 calc R .
C26 C 0.0392(4) 0.43796(12) 0.1163(3) 0.0178(8) Uani 1 1 d . .
C27 C 0.1500(4) 0.41645(13) 0.1176(3) 0.0178(8) Uani 1 1 d . .
H27 H 0.2297 0.4292 0.1229 0.021 Uiso 1 1 calc R .
C28 C 0.1448(4) 0.37702(13) 0.1115(3) 0.0180(8) Uani 1 1 d . .
H28 H 0.2208 0.3628 0.1122 0.022 Uiso 1 1 calc R .
C29 C 0.0417(4) 0.48046(13) 0.1191(3) 0.0225(9) Uani 1 1 d . .
C30 C -0.0401(4) 0.50121(13) 0.1564(3) 0.0218(9) Uani 1 1 d . .
H30 H -0.0945 0.4877 0.1833 0.026 Uiso 1 1 calc R .
C31 C -0.0436(4) 0.54106(13) 0.1549(3) 0.0224(9) Uani 1 1 d . .
H31 H -0.1010 0.5544 0.1800 0.027 Uiso 1 1 calc R .
C32 C 0.0352(4) 0.56159(13) 0.1173(3) 0.0246(10) Uani 1 1 d . .
C33 C 0.1180(5) 0.54136(14) 0.0804(4) 0.0344(13) Uani 1 1 d . .
H33 H 0.1727 0.5550 0.0540 0.041 Uiso 1 1 calc R .
C34 C 0.1210(5) 0.50145(14) 0.0820(3) 0.0288(11) Uani 1 1 d . .
H34 H 0.1788 0.4882 0.0571 0.035 Uiso 1 1 calc R .
C35 C -0.2109(4) 0.68450(13) 0.1006(3) 0.0191(8) Uani 1 1 d . .
C36 C -0.0857(4) 0.66470(12) 0.1050(3) 0.0169(8) Uani 1 1 d . .
C37 C -0.0822(4) 0.62480(13) 0.1094(3) 0.0209(9) Uani 1 1 d . .
H37 H -0.1586 0.6110 0.1096 0.025 Uiso 1 1 calc R .
C38 C 0.0326(4) 0.60457(13) 0.1134(3) 0.0212(9) Uani 1 1 d . .
C39 C 0.1433(4) 0.62586(14) 0.1165(3) 0.0264(10) Uani 1 1 d . .
H39 H 0.2224 0.6127 0.1230 0.032 Uiso 1 1 calc R .
C40 C 0.1425(4) 0.66556(13) 0.1104(3) 0.0221(9) Uani 1 1 d . .
C41 C 0.2668(4) 0.68656(14) 0.1152(3) 0.0244(10) Uani 1 1 d . .
C42 C 0.0263(4) 0.68501(12) 0.1046(3) 0.0175(8) Uani 1 1 d . .
H42 H 0.0240 0.7123 0.1004 0.021 Uiso 1 1 calc R .
C43 C 0.5000 0.35636(19) 0.5000 0.0230(13) Uani 1 2 d S .
H43 H 0.5000 0.3290 0.5000 0.028 Uiso 1 2 calc SR .
C44 C 0.3889(4) 0.37664(14) 0.5050(3) 0.0213(9) Uani 1 1 d . .
C45 C 0.2676(5) 0.35545(15) 0.5068(3) 0.0242(10) Uani 1 1 d . .
C46 C 0.3907(4) 0.41601(13) 0.5065(3) 0.0196(9) Uani 1 1 d . .
H46 H 0.3156 0.4294 0.5122 0.024 Uiso 1 1 calc R .
C47 C 0.5000 0.43760(19) 0.5000 0.0201(12) Uani 1 2 d S .
C48 C 0.5000 0.47925(19) 0.5000 0.0222(13) Uani 1 2 d S .
C49 C 0.5687(6) 0.50012(16) 0.4550(3) 0.0336(12) Uani 1 1 d . .
H49 H 0.6165 0.4868 0.4237 0.040 Uiso 1 1 calc R .
C50 C 0.5681(6) 0.53995(16) 0.4553(4) 0.0393(14) Uani 1 1 d . .
H50 H 0.6156 0.5534 0.4241 0.047 Uiso 1 1 calc R .
C51 C 0.5000 0.5607(2) 0.5000 0.0366(19) Uani 1 2 d SD .
C52 C 0.5000 0.60343(15) 0.5000 0.043(2) Uani 1 2 d SD .
C57 C 0.1763(8) 0.4029(3) 0.3192(5) 0.063(2) Uani 1 1 d . .
H57A H 0.1461 0.3774 0.3310 0.094 Uiso 1 1 calc R .
H57B H 0.1247 0.4122 0.2716 0.094 Uiso 1 1 calc R .
H57C H 0.1689 0.4208 0.3602 0.094 Uiso 1 1 calc R .
C58 C 0.3648(7) 0.3652(2) 0.3123(4) 0.0555(18) Uani 1 1 d . .
H58 H 0.4515 0.3646 0.3073 0.067 Uiso 1 1 calc R .
C59 C 0.3779(8) 0.4338(3) 0.3023(4) 0.063(2) Uani 1 1 d . .
H59A H 0.3384 0.4476 0.2563 0.095 Uiso 1 1 calc R .
H59B H 0.4638 0.4256 0.2979 0.095 Uiso 1 1 calc R .
H59C H 0.3829 0.4508 0.3463 0.095 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
O6 Ba1 O2 73.50(11) 3_545 .
O6 Ba1 O12 85.40(12) 3_545 3_445
O2 Ba1 O12 107.24(12) . 3_445
O6 Ba1 O8 121.30(10) 3_545 .
O2 Ba1 O8 82.22(10) . .
O12 Ba1 O8 153.30(11) 3_445 .
O6 Ba1 O13 132.30(11) 3_545 .
O2 Ba1 O13 154.01(10) . .
O12 Ba1 O13 76.30(11) 3_445 .
O8 Ba1 O13 84.65(10) . .
O6 Ba1 O7 142.78(10) 3_545 .
O2 Ba1 O7 70.18(9) . .
O12 Ba1 O7 112.80(10) 3_445 .
O8 Ba1 O7 45.87(8) . .
O13 Ba1 O7 84.59(10) . .
O6 Ba1 O11 123.62(10) 3_545 3_445
O2 Ba1 O11 93.27(9) . 3_445
O12 Ba1 O11 45.81(11) 3_445 3_445
O8 Ba1 O11 110.13(9) . 3_445
O13 Ba1 O11 70.41(6) . 3_445
O7 Ba1 O11 67.02(8) . 3_445
O6 Ba1 O10 84.44(10) 3_545 3_545
O2 Ba1 O10 122.92(9) . 3_545
O12 Ba1 O10 122.90(11) 3_445 3_545
O8 Ba1 O10 65.57(8) . 3_545
O13 Ba1 O10 70.36(6) . 3_545
O7 Ba1 O10 108.66(8) . 3_545
O11 Ba1 O10 140.77(9) 3_445 3_545
O6 Ba1 O9 79.58(10) 3_545 3_545
O2 Ba1 O9 151.07(9) . 3_545
O12 Ba1 O9 80.53(11) 3_445 3_545
O8 Ba1 O9 103.45(9) . 3_545
O13 Ba1 O9 54.35(9) . 3_545
O7 Ba1 O9 133.55(9) . 3_545
O11 Ba1 O9 110.61(9) 3_445 3_545
O10 Ba1 O9 42.38(9) 3_545 3_545
O6 Ba1 C22 130.75(11) 3_545 .
O2 Ba1 C22 69.84(10) . .
O12 Ba1 C22 136.31(11) 3_445 .
O8 Ba1 C22 23.43(9) . .
O13 Ba1 C22 89.64(11) . .
O7 Ba1 C22 23.67(9) . .
O11 Ba1 C22 90.51(9) 3_445 .
O10 Ba1 C22 88.82(9) 3_545 .
O9 Ba1 C22 123.90(10) 3_545 .
O6 Ba1 C41 104.02(12) 3_545 3_445
O2 Ba1 C41 99.96(12) . 3_445
O12 Ba1 C41 22.70(12) 3_445 3_445
O8 Ba1 C41 132.79(10) . 3_445
O13 Ba1 C41 73.16(10) . 3_445
O7 Ba1 C41 90.11(10) . 3_445
O11 Ba1 C41 23.18(10) 3_445 3_445
O10 Ba1 C41 136.68(11) 3_545 3_445
O9 Ba1 C41 96.60(11) 3_545 3_445
C22 Ba1 C41 113.66(11) . 3_445
O6 Ba1 O23 62.02(11) 3_545 .
O2 Ba1 O23 71.61(10) . .
O12 Ba1 O23 146.71(12) 3_445 .
O8 Ba1 O23 59.73(10) . .
O13 Ba1 O23 119.83(7) . .
O7 Ba1 O23 98.31(10) . .
O11 Ba1 O23 162.25(10) 3_445 .
O10 Ba1 O23 51.69(9) 3_545 .
O9 Ba1 O23 86.63(10) 3_545 .
C22 Ba1 O23 75.78(10) . .
C41 Ba1 O23 164.97(12) 3_445 .
O7 Ba2 O8 74.04(9) . 2
O7 Ba2 O10 119.72(9) . 4_445
O8 Ba2 O10 72.07(9) 2 4_445
O7 Ba2 O3 97.79(9) . .
O8 Ba2 O3 161.81(9) 2 .
O10 Ba2 O3 125.45(9) 4_445 .
O7 Ba2 O11 73.38(9) . 3_445
O8 Ba2 O11 117.57(9) 2 3_445
O10 Ba2 O11 80.32(9) 4_445 3_445
O3 Ba2 O11 73.98(9) . 3_445
O7 Ba2 O4 125.55(11) . 2_455
O8 Ba2 O4 69.72(10) 2 2_455
O10 Ba2 O4 85.66(13) 4_445 2_455
O3 Ba2 O4 104.21(11) . 2_455
O11 Ba2 O4 160.67(11) 3_445 2_455
O7 Ba2 O3 158.54(9) . 2_455
O8 Ba2 O3 111.30(9) 2 2_455
O10 Ba2 O3 81.17(9) 4_445 2_455
O3 Ba2 O3 70.67(10) . 2_455
O11 Ba2 O3 118.26(9) 3_445 2_455
O4 Ba2 O3 45.70(10) 2_455 2_455
O7 Ba2 O14 86.25(16) . .
O8 Ba2 O14 94.48(16) 2 .
O10 Ba2 O14 143.97(16) 4_445 .
O3 Ba2 O14 68.44(16) . .
O11 Ba2 O14 134.01(16) 3_445 .
O4 Ba2 O14 58.34(18) 2_455 .
O3 Ba2 O14 72.77(16) 2_455 .
O7 Ba2 C8 143.78(10) . 2_455
O8 Ba2 C8 91.23(10) 2 2_455
O10 Ba2 C8 84.86(10) 4_445 2_455
O3 Ba2 C8 86.08(10) . 2_455
O11 Ba2 C8 140.96(10) 3_445 2_455
O4 Ba2 C8 22.83(10) 2_455 2_455
O3 Ba2 C8 23.04(9) 2_455 2_455
O14 Ba2 C8 61.62(16) . 2_455
O7 Ba2 Ba1 38.08(7) . .
O8 Ba2 Ba1 86.03(6) 2 .
O10 Ba2 Ba1 91.23(6) 4_445 .
O3 Ba2 Ba1 97.52(6) . .
O11 Ba2 Ba1 39.24(6) 3_445 .
O4 Ba2 Ba1 155.33(7) 2_455 .
O3 Ba2 Ba1 157.47(6) 2_455 .
O14 Ba2 Ba1 121.77(14) . .
C8 Ba2 Ba1 175.77(8) 2_455 .
O7 Ba2 Ba2 133.72(7) . 2_455
O8 Ba2 Ba2 145.04(6) 2 2_455
O10 Ba2 Ba2 100.66(6) 4_445 2_455
O3 Ba2 Ba2 36.67(6) . 2_455
O11 Ba2 Ba2 93.80(6) 3_445 2_455
O4 Ba2 Ba2 75.72(7) 2_455 2_455
O3 Ba2 Ba2 34.62(6) 2_455 2_455
O14 Ba2 Ba2 71.09(15) . 2_455
C8 Ba2 Ba2 53.81(7) 2_455 2_455
Ba1 Ba2 Ba2 128.806(8) . 2_455
O7 Ba2 Ba1 85.45(7) . 2
O8 Ba2 Ba1 36.18(7) 2 2
O10 Ba2 Ba1 40.69(6) 4_445 2
O3 Ba2 Ba1 161.49(7) . 2
O11 Ba2 Ba1 89.68(7) 3_445 2
O4 Ba2 Ba1 88.28(9) 2_455 2
O3 Ba2 Ba1 111.35(6) 2_455 2
O14 Ba2 Ba1 130.07(15) . 2
C8 Ba2 Ba1 102.11(8) 2_455 2
Ba1 Ba2 Ba1 73.807(7) . 2
Ba2 Ba2 Ba1 139.870(8) 2_455 2
O16 Ba3 O15' 136.9(2) . 4_546
O16 Ba3 O23 63.41(14) . .
O15' Ba3 O23 152.5(2) 4_546 .
O16 Ba3 O21 73.59(13) . .
O15' Ba3 O21 70.77(19) 4_546 .
O23 Ba3 O21 135.52(12) . .
O16 Ba3 O5 133.56(15) . 3_545
O15' Ba3 O5 88.4(2) 4_546 3_545
O23 Ba3 O5 79.21(14) . 3_545
O21 Ba3 O5 128.66(12) . 3_545
O16 Ba3 O15 134.72(19) . 4_546
O15' Ba3 O15 13.95(18) 4_546 4_546
O23 Ba3 O15 141.0(2) . 4_546
O21 Ba3 O15 78.94(19) . 4_546
O5 Ba3 O15 91.67(19) 3_545 4_546
O16 Ba3 O1 72.73(13) . .
O15' Ba3 O1 72.25(19) 4_546 .
O23 Ba3 O1 106.75(12) . .
O21 Ba3 O1 68.61(10) . .
O5 Ba3 O1 148.58(12) 3_545 .
O15 Ba3 O1 63.93(18) 4_546 .
O16 Ba3 O6 126.88(13) . 3_545
O15' Ba3 O6 87.95(19) 4_546 3_545
O23 Ba3 O6 65.97(12) . 3_545
O21 Ba3 O6 158.51(11) . 3_545
O5 Ba3 O6 44.72(12) 3_545 3_545
O15 Ba3 O6 80.83(19) 4_546 3_545
O1 Ba3 O6 108.47(10) . 3_545
O16 Ba3 O2 87.09(13) . .
O15' Ba3 O2 85.6(2) 4_546 .
O23 Ba3 O2 76.27(12) . .
O21 Ba3 O2 113.56(10) . .
O5 Ba3 O2 110.75(12) 3_545 .
O15 Ba3 O2 71.76(19) 4_546 .
O1 Ba3 O2 44.98(9) . .
O6 Ba3 O2 66.14(10) 3_545 .
O16 Ba3 C1 78.27(14) . .
O15' Ba3 C1 78.9(2) 4_546 .
O23 Ba3 C1 90.98(13) . .
O21 Ba3 C1 91.02(11) . .
O5 Ba3 C1 131.35(12) 3_545 .
O15 Ba3 C1 66.85(19) 4_546 .
O1 Ba3 C1 22.41(10) . .
O6 Ba3 C1 87.67(11) 3_545 .
O2 Ba3 C1 22.60(10) . .
O16 Ba3 C21 135.36(15) . 3_545
O15' Ba3 C21 86.9(2) 4_546 3_545
O23 Ba3 C21 72.42(14) . 3_545
O21 Ba3 C21 146.26(12) . 3_545
O5 Ba3 C21 22.12(12) 3_545 3_545
O15 Ba3 C21 84.93(19) 4_546 3_545
O1 Ba3 C21 129.02(11) . 3_545
O6 Ba3 C21 22.65(11) 3_545 3_545
O2 Ba3 C21 88.64(11) . 3_545
C1 Ba3 C21 109.61(12) . 3_545
O16 Ba3 La1 94.57(11) . .
O15' Ba3 La1 42.41(17) 4_546 .
O23 Ba3 La1 146.21(10) . .
O21 Ba3 La1 43.49(7) . .
O5 Ba3 La1 130.40(10) 3_545 .
O15 Ba3 La1 42.68(16) 4_546 .
O1 Ba3 La1 39.74(6) . .
O6 Ba3 La1 120.45(7) 3_545 .
O2 Ba3 La1 77.37(6) . .
C1 Ba3 La1 58.09(8) . .
C21 Ba3 La1 127.60(10) 3_545 .
O1 La1 O1 177.88(15) 2_556 .
O1 La1 O22 85.86(11) 2_556 2_556
O1 La1 O22 92.57(10) . 2_556
O1 La1 O22 92.57(10) 2_556 .
O1 La1 O22 85.86(11) . .
O22 La1 O22 85.01(15) 2_556 .
O1 La1 O15' 74.57(18) 2_556 3_445
O1 La1 O15' 107.46(18) . 3_445
O22 La1 O15' 117.80(17) 2_556 3_445
O22 La1 O15' 152.1(2) . 3_445
O1 La1 O15' 107.46(18) 2_556 4_546
O1 La1 O15' 74.57(18) . 4_546
O22 La1 O15' 152.1(2) 2_556 4_546
O22 La1 O15' 117.80(17) . 4_546
O15' La1 O15' 47.4(3) 3_445 4_546
O1 La1 O15 115.09(16) 2_556 4_546
O1 La1 O15 67.02(16) . 4_546
O22 La1 O15 138.2(2) 2_556 4_546
O22 La1 O15 126.67(18) . 4_546
O15' La1 O15 45.81(17) 3_445 4_546
O15' La1 O15 14.07(18) 4_546 4_546
O1 La1 O15 67.02(16) 2_556 3_445
O1 La1 O15 115.09(16) . 3_445
O22 La1 O15 126.67(18) 2_556 3_445
O22 La1 O15 138.2(2) . 3_445
O15' La1 O15 14.07(18) 3_445 3_445
O15' La1 O15 45.81(17) 4_546 3_445
O15 La1 O15 48.9(3) 4_546 3_445
O1 La1 O21 71.33(10) 2_556 2_556
O1 La1 O21 108.62(10) . 2_556
O22 La1 O21 47.66(11) 2_556 2_556
O22 La1 O21 129.72(11) . 2_556
O15' La1 O21 70.16(17) 3_445 2_556
O15' La1 O21 112.47(17) 4_546 2_556
O15 La1 O21 102.82(19) 4_546 2_556
O15 La1 O21 79.67(19) 3_445 2_556
O1 La1 O21 108.62(10) 2_556 .
O1 La1 O21 71.33(10) . .
O22 La1 O21 129.72(11) 2_556 .
O22 La1 O21 47.66(11) . .
O15' La1 O21 112.47(17) 3_445 .
O15' La1 O21 70.16(17) 4_546 .
O15 La1 O21 79.67(19) 4_546 .
O15 La1 O21 102.82(19) 3_445 .
O21 La1 O21 177.32(16) 2_556 .
O1 La1 C56 91.06(7) 2_556 3_445
O1 La1 C56 91.06(7) . 3_445
O22 La1 C56 137.50(8) 2_556 3_445
O22 La1 C56 137.50(8) . 3_445
O15' La1 C56 23.70(13) 3_445 3_445
O15' La1 C56 23.70(13) 4_546 3_445
O15 La1 C56 24.46(13) 4_546 3_445
O15 La1 C56 24.46(13) 3_445 3_445
O21 La1 C56 91.34(8) 2_556 3_445
O21 La1 C56 91.34(8) . 3_445
O1 La1 C45 102.34(11) 2_556 .
O1 La1 C45 76.75(11) . .
O22 La1 C45 107.20(13) 2_556 .
O22 La1 C45 23.79(12) . .
O15' La1 C45 134.30(19) 3_445 .
O15' La1 C45 94.06(18) 4_546 .
O15 La1 C45 103.11(19) 4_546 .
O15 La1 C45 122.5(2) 3_445 .
O21 La1 C45 153.46(13) 2_556 .
O21 La1 C45 23.90(12) . .
C56 La1 C45 114.84(10) 3_445 .
C57 N1 C58 122.1(6) . .
C57 N1 C59 122.8(7) . .
C58 N1 C59 115.1(6) . .
C1 O1 La1 135.9(3) . .
C1 O1 Ba3 98.3(3) . .
La1 O1 Ba3 96.92(10) . .
C1 O2 Ba1 161.4(3) . .
C1 O2 Ba3 93.4(2) . .
Ba1 O2 Ba3 100.13(10) . .
C8 O3 Ba2 133.0(3) . .
C8 O3 Ba2 94.8(2) . 2_455
Ba2 O3 Ba2 108.71(10) . 2_455
C8 O4 Ba2 95.2(3) . 2_455
C21 O5 Ba3 99.6(3) . 3_455
C21 O6 Ba1 150.5(4) . 3_455
C21 O6 Ba3 94.5(3) . 3_455
Ba1 O6 Ba3 101.25(12) 3_455 3_455
C22 O7 Ba2 146.9(3) . .
C22 O7 Ba1 90.5(2) . .
Ba2 O7 Ba1 107.38(10) . .
C22 O8 Ba2 142.3(3) . 2
C22 O8 Ba1 93.2(2) . .
Ba2 O8 Ba1 109.55(10) 2 .
C35 O9 Ba1 94.0(3) . 3_455
C35 O10 Ba2 134.1(3) . 4_455
C35 O10 Ba1 97.6(3) . 3_455
Ba2 O10 Ba1 103.75(9) 4_455 3_455
C41 O11 Ba2 158.4(3) . 3
C41 O11 Ba1 91.0(2) . 3
Ba2 O11 Ba1 104.79(10) 3 3
C41 O12 Ba1 99.1(3) . 3
Ba1 O13 Ba1 142.96(17) . 2
Ba1 O13 H13A 101.2 . .
Ba1 O13 H13A 101.2 2 .
Ba1 O13 H13B 101.2 . .
Ba1 O13 H13B 101.2 2 .
H13A O13 H13B 104.5 . .
C56 O15 La1 92.6(5) . 3
C56 O15 Ba3 145.2(6) . 4_556
La1 O15 Ba3 93.8(2) 3 4_556
C54 C53 C52 120.2(7) . .
C54 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C53 C54 C55 120.9(7) . .
C53 C54 H54 119.5 . .
C55 C54 H54 119.5 . .
C56 O15' Ba3 163.8(6) . 4_556
C56 O15' La1 93.6(5) . 3
Ba3 O15' La1 96.0(2) 4_556 3
C54' C53' C52 120.9(7) . .
C54' C53' H53' 119.5 . .
C52 C53' H53' 119.5 . .
C55 C54' C53' 120.7(7) . .
C55 C54' H54' 119.7 . .
C53' C54' H54' 119.7 . .
C54' C55 C54' 118.8(7) . 2_656
C54' C55 C54 35.4(6) . .
C54' C55 C54 107.4(5) 2_656 .
C54' C55 C54 107.4(5) . 2_656
C54' C55 C54 35.4(6) 2_656 2_656
C54 C55 C54 119.1(7) . 2_656
C54' C55 C56 120.6(3) . .
C54' C55 C56 120.6(3) 2_656 .
C54 C55 C56 120.5(3) . .
C54 C55 C56 120.5(3) 2_656 .
O15' C56 O15' 125.3(9) 2_656 .
O15' C56 O15 30.9(4) 2_656 2_656
O15' C56 O15 116.1(6) . 2_656
O15' C56 O15 116.1(6) 2_656 .
O15' C56 O15 30.9(4) . .
O15 C56 O15 126.0(9) 2_656 .
O15' C56 C55 117.3(5) 2_656 .
O15' C56 C55 117.3(5) . .
O15 C56 C55 117.0(5) 2_656 .
O15 C56 C55 117.0(5) . .
O15' C56 La1 62.7(5) 2_656 3
O15' C56 La1 62.7(5) . 3
O15 C56 La1 63.0(5) 2_656 3
O15 C56 La1 63.0(5) . 3
C55 C56 La1 180.000(1) . 3
C58 O16 Ba3 164.0(5) . .
C45 O21 La1 91.7(3) . .
C45 O21 Ba3 139.9(3) . .
La1 O21 Ba3 93.02(11) . .
C45 O22 La1 97.1(3) . .
Ba3 O23 Ba1 91.74(13) . .
Ba3 O23 H23B 113.3 . .
Ba1 O23 H23B 113.3 . .
O2 C1 O1 123.2(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 117.4(4) . .
O2 C1 Ba3 64.0(2) . .
O1 C1 Ba3 59.3(2) . .
C2 C1 Ba3 175.2(3) . .
C7 C2 C3 119.1(4) . .
C7 C2 C1 121.6(4) . .
C3 C2 C1 119.3(4) . .
C4 C3 C2 122.3(4) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 117.1(4) . .
C3 C4 C9 121.7(4) . .
C5 C4 C9 121.2(4) . .
C6 C5 C4 121.1(4) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 120.6(4) . .
C7 C6 C8 120.8(4) . .
C5 C6 C8 118.6(4) . .
C6 C7 C2 119.3(4) . .
C6 C7 H7 120.3 . .
C2 C7 H7 120.3 . .
O4 C8 O3 123.4(4) . .
O4 C8 C6 118.8(4) . .
O3 C8 C6 117.9(3) . .
O4 C8 Ba2 61.9(2) . 2_455
O3 C8 Ba2 62.2(2) . 2_455
C6 C8 Ba2 172.5(3) . 2_455
C10 C9 C14 116.8(4) . .
C10 C9 C4 122.2(4) . .
C14 C9 C4 120.9(4) . .
C9 C10 C11 121.7(4) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 121.0(4) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C11 C12 C13 117.9(4) . .
C11 C12 C15 120.7(4) . .
C13 C12 C15 121.4(4) . .
C12 C13 C14 121.0(4) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C13 C14 C9 121.6(4) . .
C13 C14 H14 119.2 . .
C9 C14 H14 119.2 . .
C16 C15 C20 116.4(4) . .
C16 C15 C12 121.2(4) . .
C20 C15 C12 122.3(4) . .
C17 C16 C15 122.2(5) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C18 C17 C16 119.7(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C19 C18 C17 119.8(5) . .
C19 C18 C21 121.5(4) . .
C17 C18 C21 118.7(4) . .
C18 C19 C20 119.8(5) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C15 C20 C19 122.0(5) . .
C15 C20 H20 119.0 . .
C19 C20 H20 119.0 . .
O5 C21 O6 120.8(5) . .
O5 C21 C18 119.6(5) . .
O6 C21 C18 119.4(4) . .
O5 C21 Ba3 58.3(3) . 3_455
O6 C21 Ba3 62.8(3) . 3_455
C18 C21 Ba3 172.1(4) . 3_455
O8 C22 O7 123.6(4) . .
O8 C22 C23 118.0(3) . .
O7 C22 C23 118.4(3) . .
O8 C22 Ba1 63.4(2) . .
O7 C22 Ba1 65.9(2) . .
C23 C22 Ba1 154.3(3) . .
C28 C23 C24 119.4(4) . .
C28 C23 C22 120.4(4) . .
C24 C23 C22 120.1(4) . .
C25 C24 C23 119.5(4) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 121.6(4) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C27 118.3(4) . .
C25 C26 C29 120.1(4) . .
C27 C26 C29 121.6(4) . .
C28 C27 C26 120.7(4) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C23 120.5(4) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
C34 C29 C30 117.2(4) . .
C34 C29 C26 121.3(4) . .
C30 C29 C26 121.5(4) . .
C31 C30 C29 121.4(4) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C32 C31 C30 120.7(4) . .
C32 C31 H31 119.6 . .
C30 C31 H31 119.6 . .
C31 C32 C33 118.5(4) . .
C31 C32 C38 122.2(4) . .
C33 C32 C38 119.3(4) . .
C34 C33 C32 120.6(4) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C29 C34 C33 121.5(4) . .
C29 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
O9 C35 O10 122.5(4) . .
O9 C35 C36 119.6(4) . .
O10 C35 C36 118.0(4) . .
O9 C35 Ba1 64.6(2) . 3_455
O10 C35 Ba1 60.8(2) . 3_455
C36 C35 Ba1 161.8(3) . 3_455
C37 C36 C42 119.5(4) . .
C37 C36 C35 118.5(4) . .
C42 C36 C35 122.1(4) . .
C36 C37 C38 121.1(4) . .
C36 C37 H37 119.5 . .
C38 C37 H37 119.5 . .
C39 C38 C37 117.8(4) . .
C39 C38 C32 121.4(4) . .
C37 C38 C32 120.7(4) . .
C40 C39 C38 122.4(4) . .
C40 C39 H39 118.8 . .
C38 C39 H39 118.8 . .
C39 C40 C42 118.6(4) . .
C39 C40 C41 119.1(4) . .
C42 C40 C41 122.2(4) . .
O12 C41 O11 123.7(4) . .
O12 C41 C40 117.7(4) . .
O11 C41 C40 118.6(4) . .
O12 C41 Ba1 58.2(3) . 3
O11 C41 Ba1 65.8(2) . 3
C40 C41 Ba1 171.7(4) . 3
C36 C42 C40 120.6(4) . .
C36 C42 H42 119.7 . .
C40 C42 H42 119.7 . .
C44 C43 C44 119.6(6) 2_656 .
C44 C43 H43 120.2 2_656 .
C44 C43 H43 120.2 . .
C46 C44 C43 119.7(5) . .
C46 C44 C45 120.0(4) . .
C43 C44 C45 120.3(5) . .
O21 C45 O22 123.4(4) . .
O21 C45 C44 119.4(4) . .
O22 C45 C44 117.2(4) . .
O21 C45 La1 64.4(3) . .
O22 C45 La1 59.1(2) . .
C44 C45 La1 174.3(3) . .
C44 C46 C47 122.5(4) . .
C44 C46 H46 118.7 . .
C47 C46 H46 118.7 . .
C46 C47 C46 115.9(6) . 2_656
C46 C47 C48 122.0(3) . .
C46 C47 C48 122.0(3) 2_656 .
C49 C48 C49 117.5(6) 2_656 .
C49 C48 C47 121.3(3) 2_656 .
C49 C48 C47 121.3(3) . .
C50 C49 C48 120.9(5) . .
C50 C49 H49 119.6 . .
C48 C49 H49 119.6 . .
C49 C50 C51 121.7(5) . .
C49 C50 H50 119.2 . .
C51 C50 H50 119.2 . .
C50 C51 C50 117.4(7) . 2_656
C50 C51 C52 121.3(4) . .
C50 C51 C52 121.3(4) 2_656 .
C53' C52 C53' 117.9(7) 2_656 .
C53' C52 C53 35.3(6) 2_656 2_656
C53' C52 C53 106.9(5) . 2_656
C53' C52 C53 106.9(5) 2_656 .
C53' C52 C53 35.3(6) . .
C53 C52 C53 118.6(7) 2_656 .
C53' C52 C51 121.0(4) 2_656 .
C53' C52 C51 121.0(4) . .
C53 C52 C51 120.7(4) 2_656 .
C53 C52 C51 120.7(4) . .
N1 C57 H57A 109.5 . .
N1 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N1 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O16 C58 N1 120.3(7) . .
O16 C58 H58 119.9 . .
N1 C58 H58 119.9 . .
N1 C59 H59A 109.5 . .
N1 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N1 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O6 2.658(4) 3_545
Ba1 O2 2.693(3) .
Ba1 O12 2.734(4) 3_445
Ba1 O8 2.809(3) .
Ba1 O13 2.8221(14) .
Ba1 O7 2.862(3) .
Ba1 O11 2.897(3) 3_445
Ba1 O10 3.010(3) 3_545
Ba1 O9 3.094(4) 3_545
Ba1 C22 3.137(4) .
Ba1 C41 3.176(4) 3_445
Ba1 O23 3.258(5) .
Ba2 O7 2.631(3) .
Ba2 O8 2.680(3) 2
Ba2 O10 2.684(3) 4_445
Ba2 O3 2.687(3) .
Ba2 O11 2.690(3) 3_445
Ba2 O4 2.820(4) 2_455
Ba2 O3 2.825(3) 2_455
Ba2 O14 2.968(8) .
Ba2 C8 3.183(4) 2_455
Ba2 Ba2 4.4799(5) 2_455
Ba2 Ba1 4.4840(4) 2
Ba3 O16 2.727(5) .
Ba3 O15' 2.739(7) 4_546
Ba3 O23 2.742(4) .
Ba3 O21 2.828(4) .
Ba3 O5 2.831(5) 3_545
Ba3 O15 2.831(7) 4_546
Ba3 O1 2.837(3) .
Ba3 O6 2.928(4) 3_545
Ba3 O2 2.939(3) .
Ba3 C1 3.264(4) .
Ba3 C21 3.282(5) 3_545
Ba3 La1 4.1034(3) .
La1 O1 2.643(3) 2_556
La1 O1 2.643(3) .
La1 O22 2.709(4) 2_556
La1 O22 2.709(4) .
La1 O15' 2.783(8) 3_445
La1 O15' 2.783(8) 4_546
La1 O15 2.788(8) 4_546
La1 O15 2.788(8) 3_445
La1 O21 2.828(4) 2_556
La1 O21 2.828(4) .
La1 C56 3.126(7) 3_445
La1 C45 3.133(5) .
N1 C57 1.382(10) .
N1 C58 1.392(10) .
N1 C59 1.443(8) .
O1 C1 1.258(5) .
O2 C1 1.257(5) .
O3 C8 1.250(5) .
O3 Ba2 2.825(3) 2_455
O4 C8 1.240(5) .
O4 Ba2 2.820(4) 2_455
O5 C21 1.254(7) .
O5 Ba3 2.831(5) 3_455
O6 C21 1.268(6) .
O6 Ba1 2.658(4) 3_455
O6 Ba3 2.928(4) 3_455
O7 C22 1.259(5) .
O8 C22 1.249(5) .
O8 Ba2 2.680(3) 2
O9 C35 1.249(5) .
O9 Ba1 3.094(4) 3_455
O10 C35 1.269(5) .
O10 Ba2 2.684(3) 4_455
O10 Ba1 3.010(3) 3_455
O11 C41 1.250(6) .
O11 Ba2 2.690(3) 3
O11 Ba1 2.897(3) 3
O12 C41 1.241(6) .
O12 Ba1 2.734(4) 3
O13 Ba1 2.8221(14) 2
O13 H13A 0.9900 .
O13 H13B 0.9900 .
O15 C56 1.296(7) .
O15 La1 2.788(8) 3
O15 Ba3 2.831(7) 4_556
C53 C54 1.382(8) .
C53 C52 1.397(8) .
C53 H53 0.9500 .
C54 C55 1.381(8) .
C54 H54 0.9500 .
O15' C56 1.259(7) .
O15' Ba3 2.739(7) 4_556
O15' La1 2.783(8) 3
C53' C54' 1.384(8) .
C53' C52 1.383(8) .
C53' H53' 0.9500 .
C54' C55 1.374(8) .
C54' H54' 0.9500 .
C55 C54' 1.374(8) 2_656
C55 C54 1.381(8) 2_656
C55 C56 1.517(6) .
C56 O15' 1.259(7) 2_656
C56 O15 1.296(7) 2_656
C56 La1 3.126(7) 3
O16 C58 1.210(9) .
O21 C45 1.270(6) .
O22 C45 1.274(6) .
O23 H23B 0.9900 .
C1 C2 1.499(6) .
C2 C7 1.392(6) .
C2 C3 1.401(6) .
C3 C4 1.382(6) .
C3 H3 0.9500 .
C4 C5 1.404(6) .
C4 C9 1.475(6) .
C5 C6 1.389(6) .
C5 H5 0.9500 .
C6 C7 1.381(6) .
C6 C8 1.511(5) .
C7 H7 0.9500 .
C8 Ba2 3.183(4) 2_455
C9 C10 1.389(6) .
C9 C14 1.403(6) .
C10 C11 1.400(6) .
C10 H10 0.9500 .
C11 C12 1.388(6) .
C11 H11 0.9500 .
C12 C13 1.392(6) .
C12 C15 1.484(6) .
C13 C14 1.393(6) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.388(7) .
C15 C20 1.391(7) .
C16 C17 1.386(7) .
C16 H16 0.9500 .
C17 C18 1.380(7) .
C17 H17 0.9500 .
C18 C19 1.369(7) .
C18 C21 1.502(7) .
C19 C20 1.391(7) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 Ba3 3.282(5) 3_455
C22 C23 1.513(6) .
C23 C28 1.380(6) .
C23 C24 1.405(5) .
C24 C25 1.369(6) .
C24 H24 0.9500 .
C25 C26 1.388(6) .
C25 H25 0.9500 .
C26 C27 1.398(6) .
C26 C29 1.477(6) .
C27 C28 1.374(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.383(6) .
C29 C30 1.401(6) .
C30 C31 1.385(6) .
C30 H30 0.9500 .
C31 C32 1.377(6) .
C31 H31 0.9500 .
C32 C33 1.394(7) .
C32 C38 1.495(6) .
C33 C34 1.387(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.495(6) .
C35 Ba1 3.417(4) 3_455
C36 C37 1.388(6) .
C36 C42 1.393(6) .
C37 C38 1.405(6) .
C37 H37 0.9500 .
C38 C39 1.389(6) .
C39 C40 1.384(6) .
C39 H39 0.9500 .
C40 C42 1.402(6) .
C40 C41 1.505(6) .
C41 Ba1 3.176(4) 3
C42 H42 0.9500 .
C43 C44 1.400(6) 2_656
C43 C44 1.400(6) .
C43 H43 0.9500 .
C44 C46 1.368(7) .
C44 C45 1.498(6) .
C46 C47 1.414(6) .
C46 H46 0.9500 .
C47 C46 1.414(6) 2_656
C47 C48 1.447(9) .
C48 C49 1.397(6) 2_656
C48 C49 1.397(6) .
C49 C50 1.384(8) .
C49 H49 0.9500 .
C50 C51 1.386(7) .
C50 H50 0.9500 .
C51 C50 1.386(7) 2_656
C51 C52 1.485(9) .
C52 C53' 1.383(8) 2_656
C52 C53 1.397(8) 2_656
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C57 H57A O1 0.98 2.50 3.467(9) 167.9 .
O23 H23B O4 0.99 2.14 2.997(7) 144.0 1_655
O13 H13A O9 0.99 1.97 2.713(4) 129.5 4_445
O13 H13B O9 0.99 1.97 2.713(4) 129.5 3_545
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
O6 Ba1 Ba2 O7 102.1(2) 3_545 .
O2 Ba1 Ba2 O7 51.67(13) . .
O12 Ba1 Ba2 O7 159.01(14) 3_445 .
O8 Ba1 Ba2 O7 -29.99(12) . .
O13 Ba1 Ba2 O7 -121.72(13) . .
O11 Ba1 Ba2 O7 146.05(15) 3_445 .
O10 Ba1 Ba2 O7 -78.18(13) 3_545 .
O9 Ba1 Ba2 O7 -127.09(13) 3_545 .
C22 Ba1 Ba2 O7 -13.22(13) . .
C41 Ba1 Ba2 O7 152.82(15) 3_445 .
O23 Ba1 Ba2 O7 -14.01(14) . .
O6 Ba1 Ba2 O8 171.1(2) 3_545 2
O2 Ba1 Ba2 O8 120.69(10) . 2
O12 Ba1 Ba2 O8 -131.98(11) 3_445 2
O8 Ba1 Ba2 O8 39.02(9) . 2
O13 Ba1 Ba2 O8 -52.71(10) . 2
O7 Ba1 Ba2 O8 69.01(12) . 2
O11 Ba1 Ba2 O8 -144.94(13) 3_445 2
O10 Ba1 Ba2 O8 -9.17(10) 3_545 2
O9 Ba1 Ba2 O8 -58.08(10) 3_545 2
C22 Ba1 Ba2 O8 55.79(11) . 2
C41 Ba1 Ba2 O8 -138.16(13) 3_445 2
O23 Ba1 Ba2 O8 55.00(11) . 2
O6 Ba1 Ba2 O10 -117.0(2) 3_545 4_445
O2 Ba1 Ba2 O10 -167.39(10) . 4_445
O12 Ba1 Ba2 O10 -60.05(11) 3_445 4_445
O8 Ba1 Ba2 O10 110.95(9) . 4_445
O13 Ba1 Ba2 O10 19.22(10) . 4_445
O7 Ba1 Ba2 O10 140.94(12) . 4_445
O11 Ba1 Ba2 O10 -73.01(12) 3_445 4_445
O10 Ba1 Ba2 O10 62.76(7) 3_545 4_445
O9 Ba1 Ba2 O10 13.85(10) 3_545 4_445
C22 Ba1 Ba2 O10 127.72(11) . 4_445
C41 Ba1 Ba2 O10 -66.23(13) 3_445 4_445
O23 Ba1 Ba2 O10 126.93(11) . 4_445
O6 Ba1 Ba2 O3 9.0(2) 3_545 .
O2 Ba1 Ba2 O3 -41.38(10) . .
O12 Ba1 Ba2 O3 65.96(12) 3_445 .
O8 Ba1 Ba2 O3 -123.04(9) . .
O13 Ba1 Ba2 O3 145.23(10) . .
O7 Ba1 Ba2 O3 -93.05(12) . .
O11 Ba1 Ba2 O3 53.00(12) 3_445 .
O10 Ba1 Ba2 O3 -171.23(10) 3_545 .
O9 Ba1 Ba2 O3 139.86(10) 3_545 .
C22 Ba1 Ba2 O3 -106.27(11) . .
C41 Ba1 Ba2 O3 59.78(13) 3_445 .
O23 Ba1 Ba2 O3 -107.06(11) . .
O6 Ba1 Ba2 O11 -44.0(2) 3_545 3_445
O2 Ba1 Ba2 O11 -94.37(13) . 3_445
O12 Ba1 Ba2 O11 12.96(14) 3_445 3_445
O8 Ba1 Ba2 O11 -176.04(13) . 3_445
O13 Ba1 Ba2 O11 92.23(13) . 3_445
O7 Ba1 Ba2 O11 -146.05(15) . 3_445
O10 Ba1 Ba2 O11 135.77(13) 3_545 3_445
O9 Ba1 Ba2 O11 86.87(13) 3_545 3_445
C22 Ba1 Ba2 O11 -159.27(14) . 3_445
C41 Ba1 Ba2 O11 6.78(16) 3_445 3_445
O23 Ba1 Ba2 O11 -160.06(14) . 3_445
O6 Ba1 Ba2 O4 160.8(3) 3_545 2_455
O2 Ba1 Ba2 O4 110.4(3) . 2_455
O12 Ba1 Ba2 O4 -142.3(3) 3_445 2_455
O8 Ba1 Ba2 O4 28.7(3) . 2_455
O13 Ba1 Ba2 O4 -63.0(3) . 2_455
O7 Ba1 Ba2 O4 58.7(3) . 2_455
O11 Ba1 Ba2 O4 -155.3(3) 3_445 2_455
O10 Ba1 Ba2 O4 -19.5(3) 3_545 2_455
O9 Ba1 Ba2 O4 -68.4(3) 3_545 2_455
C22 Ba1 Ba2 O4 45.5(3) . 2_455
C41 Ba1 Ba2 O4 -148.5(3) 3_445 2_455
O23 Ba1 Ba2 O4 44.7(3) . 2_455
O6 Ba1 Ba2 O3 -47.4(3) 3_545 2_455
O2 Ba1 Ba2 O3 -97.81(19) . 2_455
O12 Ba1 Ba2 O3 9.52(19) 3_445 2_455
O8 Ba1 Ba2 O3 -179.48(18) . 2_455
O13 Ba1 Ba2 O3 88.79(19) . 2_455
O7 Ba1 Ba2 O3 -149.5(2) . 2_455
O11 Ba1 Ba2 O3 -3.4(2) 3_445 2_455
O10 Ba1 Ba2 O3 132.33(18) 3_545 2_455
O9 Ba1 Ba2 O3 83.43(19) 3_545 2_455
C22 Ba1 Ba2 O3 -162.71(19) . 2_455
C41 Ba1 Ba2 O3 3.3(2) 3_445 2_455
O23 Ba1 Ba2 O3 -163.50(19) . 2_455
O6 Ba1 Ba2 O14 78.3(3) 3_545 .
O2 Ba1 Ba2 O14 27.88(19) . .
O12 Ba1 Ba2 O14 135.2(2) 3_445 .
O8 Ba1 Ba2 O14 -53.79(19) . .
O13 Ba1 Ba2 O14 -145.52(19) . .
O7 Ba1 Ba2 O14 -23.8(2) . .
O11 Ba1 Ba2 O14 122.2(2) 3_445 .
O10 Ba1 Ba2 O14 -101.98(19) 3_545 .
O9 Ba1 Ba2 O14 -150.88(19) 3_545 .
C22 Ba1 Ba2 O14 -37.02(19) . .
C41 Ba1 Ba2 O14 129.0(2) 3_445 .
O23 Ba1 Ba2 O14 -37.8(2) . .
O6 Ba1 Ba2 C8 -139.2(10) 3_545 2_455
O2 Ba1 Ba2 C8 170.4(10) . 2_455
O12 Ba1 Ba2 C8 -82.3(10) 3_445 2_455
O8 Ba1 Ba2 C8 88.7(10) . 2_455
O13 Ba1 Ba2 C8 -3.0(10) . 2_455
O7 Ba1 Ba2 C8 118.7(10) . 2_455
O11 Ba1 Ba2 C8 -95.3(10) 3_445 2_455
O10 Ba1 Ba2 C8 40.5(10) 3_545 2_455
O9 Ba1 Ba2 C8 -8.4(10) 3_545 2_455
C22 Ba1 Ba2 C8 105.5(10) . 2_455
C41 Ba1 Ba2 C8 -88.5(10) 3_445 2_455
O23 Ba1 Ba2 C8 104.7(10) . 2_455
O6 Ba1 Ba2 Ba2 -12.22(19) 3_545 2_455
O2 Ba1 Ba2 Ba2 -62.63(8) . 2_455
O12 Ba1 Ba2 Ba2 44.71(9) 3_445 2_455
O8 Ba1 Ba2 Ba2 -144.29(6) . 2_455
O13 Ba1 Ba2 Ba2 123.98(7) . 2_455
O7 Ba1 Ba2 Ba2 -114.30(11) . 2_455
O11 Ba1 Ba2 Ba2 31.75(11) 3_445 2_455
O10 Ba1 Ba2 Ba2 167.52(7) 3_545 2_455
O9 Ba1 Ba2 Ba2 118.61(8) 3_545 2_455
C22 Ba1 Ba2 Ba2 -127.52(8) . 2_455
C41 Ba1 Ba2 Ba2 38.52(11) 3_445 2_455
O23 Ba1 Ba2 Ba2 -128.31(9) . 2_455
O6 Ba1 Ba2 Ba1 -154.23(19) 3_545 2
O2 Ba1 Ba2 Ba1 155.36(8) . 2
O12 Ba1 Ba2 Ba1 -97.30(9) 3_445 2
O8 Ba1 Ba2 Ba1 73.69(6) . 2
O13 Ba1 Ba2 Ba1 -18.04(7) . 2
O7 Ba1 Ba2 Ba1 103.69(10) . 2
O11 Ba1 Ba2 Ba1 -110.27(11) 3_445 2
O10 Ba1 Ba2 Ba1 25.50(7) 3_545 2
O9 Ba1 Ba2 Ba1 -23.40(8) 3_545 2
C22 Ba1 Ba2 Ba1 90.46(8) . 2
C41 Ba1 Ba2 Ba1 -103.49(11) 3_445 2
O23 Ba1 Ba2 Ba1 89.67(9) . 2
O1 La1 O1 C1 -120.9(4) 2_556 .
O22 La1 O1 C1 -78.5(4) 2_556 .
O22 La1 O1 C1 -163.3(4) . .
O15' La1 O1 C1 41.7(5) 3_445 .
O15' La1 O1 C1 76.3(4) 4_546 .
O15 La1 O1 C1 63.8(4) 4_546 .
O15 La1 O1 C1 54.4(5) 3_445 .
O21 La1 O1 C1 -32.6(4) 2_556 .
O21 La1 O1 C1 150.2(4) . .
C56 La1 O1 C1 59.1(4) 3_445 .
C45 La1 O1 C1 174.4(4) . .
O1 La1 O1 Ba3 129.69(8) 2_556 .
O22 La1 O1 Ba3 172.05(11) 2_556 .
O22 La1 O1 Ba3 87.25(11) . .
O15' La1 O1 Ba3 -67.71(19) 3_445 .
O15' La1 O1 Ba3 -33.09(18) 4_546 .
O15 La1 O1 Ba3 -45.7(2) 4_546 .
O15 La1 O1 Ba3 -55.0(2) 3_445 .
O21 La1 O1 Ba3 -142.08(10) 2_556 .
O21 La1 O1 Ba3 40.75(10) . .
C56 La1 O1 Ba3 -50.31(8) 3_445 .
C45 La1 O1 Ba3 64.99(12) . .
O16 Ba3 O1 C1 101.3(3) . .
O15' Ba3 O1 C1 -104.3(3) 4_546 .
O23 Ba3 O1 C1 46.9(3) . .
O21 Ba3 O1 C1 180.0(3) . .
O5 Ba3 O1 C1 -49.8(4) 3_545 .
O15 Ba3 O1 C1 -92.2(3) 4_546 .
O6 Ba3 O1 C1 -22.7(3) 3_545 .
O2 Ba3 O1 C1 -2.4(3) . .
C21 Ba3 O1 C1 -33.7(3) 3_545 .
La1 Ba3 O1 C1 -138.4(3) . .
O16 Ba3 O1 La1 -120.31(15) . .
O15' Ba3 O1 La1 34.1(2) 4_546 .
O23 Ba3 O1 La1 -174.63(12) . .
O21 Ba3 O1 La1 -41.61(10) . .
O5 Ba3 O1 La1 88.6(2) 3_545 .
O15 Ba3 O1 La1 46.2(2) 4_546 .
O6 Ba3 O1 La1 115.72(11) 3_545 .
O2 Ba3 O1 La1 136.04(17) . .
C1 Ba3 O1 La1 138.4(3) . .
C21 Ba3 O1 La1 104.70(15) 3_545 .
O6 Ba1 O2 C1 169.4(10) 3_545 .
O12 Ba1 O2 C1 -110.9(10) 3_445 .
O8 Ba1 O2 C1 43.5(9) . .
O13 Ba1 O2 C1 -16.9(11) . .
O7 Ba1 O2 C1 -2.3(9) . .
O11 Ba1 O2 C1 -66.4(10) 3_445 .
O10 Ba1 O2 C1 97.6(9) 3_545 .
O9 Ba1 O2 C1 147.2(9) 3_545 .
C22 Ba1 O2 C1 22.9(9) . .
C41 Ba1 O2 C1 -88.8(10) 3_445 .
O23 Ba1 O2 C1 104.1(10) . .
O6 Ba1 O2 Ba3 33.35(11) 3_545 .
O12 Ba1 O2 Ba3 113.01(12) 3_445 .
O8 Ba1 O2 Ba3 -92.61(11) . .
O13 Ba1 O2 Ba3 -152.95(14) . .
O7 Ba1 O2 Ba3 -138.36(12) . .
O11 Ba1 O2 Ba3 157.51(10) 3_445 .
O10 Ba1 O2 Ba3 -38.46(15) 3_545 .
O9 Ba1 O2 Ba3 11.2(3) 3_545 .
C22 Ba1 O2 Ba3 -113.15(12) . .
C41 Ba1 O2 Ba3 135.15(12) 3_445 .
O23 Ba1 O2 Ba3 -31.99(10) . .
O16 Ba3 O2 C1 -65.9(3) . .
O15' Ba3 O2 C1 71.5(3) 4_546 .
O23 Ba3 O2 C1 -129.3(3) . .
O21 Ba3 O2 C1 4.7(3) . .
O5 Ba3 O2 C1 158.1(3) 3_545 .
O15 Ba3 O2 C1 73.4(3) 4_546 .
O1 Ba3 O2 C1 2.4(3) . .
O6 Ba3 O2 C1 161.2(3) 3_545 .
C21 Ba3 O2 C1 158.5(3) 3_545 .
La1 Ba3 O2 C1 29.4(3) . .
O16 Ba3 O2 Ba1 101.27(14) . .
O15' Ba3 O2 Ba1 -121.3(2) 4_546 .
O23 Ba3 O2 Ba1 37.95(12) . .
O21 Ba3 O2 Ba1 171.96(11) . .
O5 Ba3 O2 Ba1 -34.67(16) 3_545 .
O15 Ba3 O2 Ba1 -119.4(2) 4_546 .
O1 Ba3 O2 Ba1 169.57(19) . .
O6 Ba3 O2 Ba1 -31.54(11) 3_545 .
C1 Ba3 O2 Ba1 167.2(3) . .
C21 Ba3 O2 Ba1 -34.27(14) 3_545 .
La1 Ba3 O2 Ba1 -163.38(11) . .
O7 Ba2 O3 C8 54.0(4) . .
O8 Ba2 O3 C8 -7.9(5) 2 .
O10 Ba2 O3 C8 -170.7(3) 4_445 .
O11 Ba2 O3 C8 124.1(4) 3_445 .
O4 Ba2 O3 C8 -75.8(4) 2_455 .
O3 Ba2 O3 C8 -107.4(3) 2_455 .
O14 Ba2 O3 C8 -28.9(4) . .
C8 Ba2 O3 C8 -89.8(4) 2_455 .
Ba1 Ba2 O3 C8 92.4(3) . .
Ba2 Ba2 O3 C8 -115.8(4) 2_455 .
Ba1 Ba2 O3 C8 153.0(3) 2 .
O7 Ba2 O3 Ba2 169.79(11) . 2_455
O8 Ba2 O3 Ba2 108.0(3) 2 2_455
O10 Ba2 O3 Ba2 -54.85(15) 4_445 2_455
O11 Ba2 O3 Ba2 -120.07(12) 3_445 2_455
O4 Ba2 O3 Ba2 39.99(15) 2_455 2_455
O3 Ba2 O3 Ba2 8.45(14) 2_455 2_455
O14 Ba2 O3 Ba2 86.97(18) . 2_455
C8 Ba2 O3 Ba2 26.00(12) 2_455 2_455
Ba1 Ba2 O3 Ba2 -151.77(8) . 2_455
Ba1 Ba2 O3 Ba2 -91.2(2) 2 2_455
O8 Ba2 O7 C22 15.4(5) 2 .
O10 Ba2 O7 C22 73.2(5) 4_445 .
O3 Ba2 O7 C22 -148.0(5) . .
O11 Ba2 O7 C22 141.4(5) 3_445 .
O4 Ba2 O7 C22 -34.3(5) 2_455 .
O3 Ba2 O7 C22 -92.4(5) 2_455 .
O14 Ba2 O7 C22 -80.4(5) . .
C8 Ba2 O7 C22 -54.0(5) 2_455 .
Ba1 Ba2 O7 C22 119.7(5) . .
Ba2 Ba2 O7 C22 -139.6(5) 2_455 .
Ba1 Ba2 O7 C22 50.3(5) 2 .
O8 Ba2 O7 Ba1 -104.36(11) 2 .
O10 Ba2 O7 Ba1 -46.50(13) 4_445 .
O3 Ba2 O7 Ba1 92.27(11) . .
O11 Ba2 O7 Ba1 21.64(10) 3_445 .
O4 Ba2 O7 Ba1 -154.01(13) 2_455 .
O3 Ba2 O7 Ba1 147.9(2) 2_455 .
O14 Ba2 O7 Ba1 159.89(17) . .
C8 Ba2 O7 Ba1 -173.72(13) 2_455 .
Ba2 Ba2 O7 Ba1 100.70(9) 2_455 .
Ba1 Ba2 O7 Ba1 -69.39(8) 2 .
O6 Ba1 O7 C22 71.6(3) 3_545 .
O2 Ba1 O7 C22 84.8(2) . .
O12 Ba1 O7 C22 -174.2(2) 3_445 .
O8 Ba1 O7 C22 -13.8(2) . .
O13 Ba1 O7 C22 -101.6(2) . .
O11 Ba1 O7 C22 -172.6(2) 3_445 .
O10 Ba1 O7 C22 -34.4(2) 3_545 .
O9 Ba1 O7 C22 -75.4(3) 3_545 .
C41 Ba1 O7 C22 -174.6(2) 3_445 .
O23 Ba1 O7 C22 17.9(2) . .
O6 Ba1 O7 Ba2 -136.72(15) 3_545 .
O2 Ba1 O7 Ba2 -123.51(13) . .
O12 Ba1 O7 Ba2 -22.54(15) 3_445 .
O8 Ba1 O7 Ba2 137.91(16) . .
O13 Ba1 O7 Ba2 50.12(9) . .
O11 Ba1 O7 Ba2 -20.88(9) 3_445 .
O10 Ba1 O7 Ba2 117.28(10) 3_545 .
O9 Ba1 O7 Ba2 76.27(14) 3_545 .
C22 Ba1 O7 Ba2 151.7(3) . .
C41 Ba1 O7 Ba2 -22.95(13) 3_445 .
O23 Ba1 O7 Ba2 169.54(11) . .
O6 Ba1 O8 C22 -121.2(2) 3_545 .
O2 Ba1 O8 C22 -56.0(2) . .
O12 Ba1 O8 C22 57.3(4) 3_445 .
O13 Ba1 O8 C22 101.6(2) . .
O7 Ba1 O8 C22 13.9(2) . .
O11 Ba1 O8 C22 34.7(2) 3_445 .
O10 Ba1 O8 C22 172.4(2) 3_545 .
O9 Ba1 O8 C22 152.9(2) 3_545 .
C41 Ba1 O8 C22 40.5(3) 3_445 .
O23 Ba1 O8 C22 -129.2(3) . .
O6 Ba1 O8 Ba2 89.43(14) 3_545 2
O2 Ba1 O8 Ba2 154.68(12) . 2
O12 Ba1 O8 Ba2 -92.1(3) 3_445 2
O13 Ba1 O8 Ba2 -47.80(9) . 2
O7 Ba1 O8 Ba2 -135.45(16) . 2
O11 Ba1 O8 Ba2 -114.67(11) 3_445 2
O10 Ba1 O8 Ba2 23.04(9) 3_545 2
O9 Ba1 O8 Ba2 3.57(12) 3_545 2
C22 Ba1 O8 Ba2 -149.4(3) . 2
C41 Ba1 O8 Ba2 -108.91(16) 3_445 2
O23 Ba1 O8 Ba2 81.48(12) . 2
O6 Ba1 O13 Ba1 -151.74(12) 3_545 2
O2 Ba1 O13 Ba1 36.4(2) . 2
O12 Ba1 O13 Ba1 137.75(9) 3_445 2
O8 Ba1 O13 Ba1 -23.41(6) . 2
O7 Ba1 O13 Ba1 22.68(6) . 2
O11 Ba1 O13 Ba1 90.18(7) 3_445 2
O10 Ba1 O13 Ba1 -89.36(7) 3_545 2
O9 Ba1 O13 Ba1 -134.18(9) 3_545 2
C22 Ba1 O13 Ba1 -0.48(7) . 2
C41 Ba1 O13 Ba1 114.43(9) 3_445 2
O23 Ba1 O13 Ba1 -73.82(10) . 2
C52 C53 C54 C55 0.00(6) . .
C52 C53' C54' C55 0.00(6) . .
C53' C54' C55 C54' 0.00(3) . 2_656
C53' C54' C55 C54 -79.3(8) . .
C53' C54' C55 C54 36.6(6) . 2_656
C53' C54' C55 C56 180.00(3) . .
C53 C54 C55 C54' 79.0(8) . .
C53 C54 C55 C54' -36.6(6) . 2_656
C53 C54 C55 C54 0.00(3) . 2_656
C53 C54 C55 C56 180.00(3) . .
Ba3 O15' C56 O15' -126(2) 4_556 2_656
La1 O15' C56 O15' 0.000(3) 3 2_656
Ba3 O15' C56 O15 -161(2) 4_556 2_656
La1 O15' C56 O15 -34.6(5) 3 2_656
Ba3 O15' C56 O15 -44(2) 4_556 .
La1 O15' C56 O15 82.4(10) 3 .
Ba3 O15' C56 C55 54(2) 4_556 .
La1 O15' C56 C55 180.000(2) 3 .
Ba3 O15' C56 La1 -126(2) 4_556 3
La1 O15 C56 O15' 34.5(5) 3 2_656
Ba3 O15 C56 O15' 134.9(9) 4_556 2_656
La1 O15 C56 O15' -81.3(10) 3 .
Ba3 O15 C56 O15' 19.2(9) 4_556 .
La1 O15 C56 O15 0.000(4) 3 2_656
Ba3 O15 C56 O15 100.4(10) 4_556 2_656
La1 O15 C56 C55 180.000(3) 3 .
Ba3 O15 C56 C55 -79.6(10) 4_556 .
Ba3 O15 C56 La1 100.4(10) 4_556 3
C54' C55 C56 O15' 2.9(8) . 2_656
C54' C55 C56 O15' -177.1(8) 2_656 2_656
C54 C55 C56 O15' -38.5(7) . 2_656
C54 C55 C56 O15' 141.5(7) 2_656 2_656
C54' C55 C56 O15' -177.1(8) . .
C54' C55 C56 O15' 2.9(8) 2_656 .
C54 C55 C56 O15' 141.5(7) . .
C54 C55 C56 O15' -38.5(7) 2_656 .
C54' C55 C56 O15 37.8(8) . 2_656
C54' C55 C56 O15 -142.2(8) 2_656 2_656
C54 C55 C56 O15 -3.6(7) . 2_656
C54 C55 C56 O15 176.4(7) 2_656 2_656
C54' C55 C56 O15 -142.2(8) . .
C54' C55 C56 O15 37.8(8) 2_656 .
C54 C55 C56 O15 176.4(7) . .
C54 C55 C56 O15 -3.6(7) 2_656 .
C54' C55 C56 La1 39(100) . 3
C54' C55 C56 La1 -141(100) 2_656 3
C54 C55 C56 La1 -3(100) . 3
C54 C55 C56 La1 177(100) 2_656 3
O15' Ba3 O16 C58 82.8(19) 4_546 .
O23 Ba3 O16 C58 -120.7(19) . .
O21 Ba3 O16 C58 47.6(19) . .
O5 Ba3 O16 C58 -80.6(19) 3_545 .
O15 Ba3 O16 C58 102.7(19) 4_546 .
O1 Ba3 O16 C58 119.8(19) . .
O6 Ba3 O16 C58 -139.8(18) 3_545 .
O2 Ba3 O16 C58 163.2(19) . .
C1 Ba3 O16 C58 142.2(19) . .
C21 Ba3 O16 C58 -111.7(19) 3_545 .
La1 Ba3 O16 C58 86.1(19) . .
O1 La1 O21 C45 -78.2(3) 2_556 .
O1 La1 O21 C45 99.5(3) . .
O22 La1 O21 C45 22.2(3) 2_556 .
O22 La1 O21 C45 -2.3(3) . .
O15' La1 O21 C45 -158.8(3) 3_445 .
O15' La1 O21 C45 179.3(4) 4_546 .
O15 La1 O21 C45 168.6(3) 4_546 .
O15 La1 O21 C45 -148.0(3) 3_445 .
O21 La1 O21 C45 10.2(3) 2_556 .
C56 La1 O21 C45 -169.8(3) 3_445 .
O1 La1 O21 Ba3 141.63(10) 2_556 .
O1 La1 O21 Ba3 -40.61(10) . .
O22 La1 O21 Ba3 -117.95(13) 2_556 .
O22 La1 O21 Ba3 -142.43(18) . .
O15' La1 O21 Ba3 61.1(2) 3_445 .
O15' La1 O21 Ba3 39.2(2) 4_546 .
O15 La1 O21 Ba3 28.46(17) 4_546 .
O15 La1 O21 Ba3 71.86(18) 3_445 .
O21 La1 O21 Ba3 -129.94(9) 2_556 .
C56 La1 O21 Ba3 50.06(9) 3_445 .
C45 La1 O21 Ba3 -140.1(3) . .
O16 Ba3 O21 C45 19.4(5) . .
O15' Ba3 O21 C45 -136.0(5) 4_546 .
O23 Ba3 O21 C45 34.4(6) . .
O5 Ba3 O21 C45 152.6(5) 3_545 .
O15 Ba3 O21 C45 -124.2(5) 4_546 .
O1 Ba3 O21 C45 -58.1(5) . .
O6 Ba3 O21 C45 -144.3(5) 3_545 .
O2 Ba3 O21 C45 -59.9(5) . .
C1 Ba3 O21 C45 -58.1(5) . .
C21 Ba3 O21 C45 172.8(5) 3_545 .
La1 Ba3 O21 C45 -96.2(5) . .
O16 Ba3 O21 La1 115.55(15) . .
O15' Ba3 O21 La1 -39.8(2) 4_546 .
O23 Ba3 O21 La1 130.55(16) . .
O5 Ba3 O21 La1 -111.27(15) 3_545 .
O15 Ba3 O21 La1 -28.06(19) 4_546 .
O1 Ba3 O21 La1 38.09(10) . .
O6 Ba3 O21 La1 -48.1(3) 3_545 .
O2 Ba3 O21 La1 36.28(14) . .
C1 Ba3 O21 La1 38.10(12) . .
C21 Ba3 O21 La1 -91.0(2) 3_545 .
O1 La1 O22 C45 115.4(3) 2_556 .
O1 La1 O22 C45 -66.1(3) . .
O22 La1 O22 C45 -159.0(3) 2_556 .
O15' La1 O22 C45 54.3(5) 3_445 .
O15' La1 O22 C45 4.1(4) 4_546 .
O15 La1 O22 C45 -8.9(4) 4_546 .
O15 La1 O22 C45 57.7(4) 3_445 .
O21 La1 O22 C45 -176.9(3) 2_556 .
O21 La1 O22 C45 2.3(3) . .
C56 La1 O22 C45 21.0(3) 3_445 .
O16 Ba3 O23 Ba1 -123.71(17) . .
O15' Ba3 O23 Ba1 20.1(5) 4_546 .
O21 Ba3 O23 Ba1 -139.82(13) . .
O5 Ba3 O23 Ba1 84.66(12) 3_545 .
O15 Ba3 O23 Ba1 5.5(3) 4_546 .
O1 Ba3 O23 Ba1 -63.54(12) . .
O6 Ba3 O23 Ba1 39.65(9) 3_545 .
O2 Ba3 O23 Ba1 -30.04(10) . .
C1 Ba3 O23 Ba1 -47.36(12) . .
C21 Ba3 O23 Ba1 62.92(12) 3_545 .
La1 Ba3 O23 Ba1 -69.71(19) . .
O6 Ba1 O23 Ba3 -46.65(12) 3_545 .
O2 Ba1 O23 Ba3 34.01(11) . .
O12 Ba1 O23 Ba3 -59.6(2) 3_445 .
O8 Ba1 O23 Ba3 125.67(14) . .
O13 Ba1 O23 Ba3 -171.66(10) . .
O7 Ba1 O23 Ba3 99.83(11) . .
O11 Ba1 O23 Ba3 66.7(4) 3_445 .
O10 Ba1 O23 Ba3 -152.91(17) 3_545 .
O9 Ba1 O23 Ba3 -126.63(12) 3_545 .
C22 Ba1 O23 Ba3 107.12(12) . .
C41 Ba1 O23 Ba3 -23.6(5) 3_445 .
Ba1 O2 C1 O1 -141.3(7) . .
Ba3 O2 C1 O1 -4.5(5) . .
Ba1 O2 C1 C2 39.4(12) . .
Ba3 O2 C1 C2 176.3(4) . .
Ba1 O2 C1 Ba3 -136.8(10) . .
La1 O1 C1 O2 -104.2(5) . .
Ba3 O1 C1 O2 4.7(5) . .
La1 O1 C1 C2 75.0(6) . .
Ba3 O1 C1 C2 -176.1(4) . .
La1 O1 C1 Ba3 -108.9(4) . .
O16 Ba3 C1 O2 111.3(3) . .
O15' Ba3 C1 O2 -105.5(3) 4_546 .
O23 Ba3 C1 O2 48.8(3) . .
O21 Ba3 C1 O2 -175.7(3) . .
O5 Ba3 C1 O2 -27.7(4) 3_545 .
O15 Ba3 C1 O2 -98.1(3) 4_546 .
O1 Ba3 C1 O2 -175.6(5) . .
O6 Ba3 C1 O2 -17.1(3) 3_545 .
C21 Ba3 C1 O2 -22.9(3) 3_545 .
La1 Ba3 C1 O2 -145.6(3) . .
O16 Ba3 C1 O1 -73.0(3) . .
O15' Ba3 C1 O1 70.1(3) 4_546 .
O23 Ba3 C1 O1 -135.6(3) . .
O21 Ba3 C1 O1 0.0(3) . .
O5 Ba3 C1 O1 148.0(3) 3_545 .
O15 Ba3 C1 O1 77.5(3) 4_546 .
O6 Ba3 C1 O1 158.5(3) 3_545 .
O2 Ba3 C1 O1 175.6(5) . .
C21 Ba3 C1 O1 152.8(3) 3_545 .
La1 Ba3 C1 O1 30.0(2) . .
O16 Ba3 C1 C2 -26(4) . .
O15' Ba3 C1 C2 118(4) 4_546 .
O23 Ba3 C1 C2 -88(4) . .
O21 Ba3 C1 C2 47(4) . .
O5 Ba3 C1 C2 -165(4) 3_545 .
O15 Ba3 C1 C2 125(4) 4_546 .
O1 Ba3 C1 C2 47(4) . .
O6 Ba3 C1 C2 -154(4) 3_545 .
O2 Ba3 C1 C2 -137(4) . .
C21 Ba3 C1 C2 -160(4) 3_545 .
La1 Ba3 C1 C2 77(4) . .
O2 C1 C2 C7 22.1(7) . .
O1 C1 C2 C7 -157.2(4) . .
Ba3 C1 C2 C7 157(4) . .
O2 C1 C2 C3 -154.9(4) . .
O1 C1 C2 C3 25.8(7) . .
Ba3 C1 C2 C3 -20(4) . .
C7 C2 C3 C4 0.8(7) . .
C1 C2 C3 C4 177.8(4) . .
C2 C3 C4 C5 4.5(7) . .
C2 C3 C4 C9 -173.6(4) . .
C3 C4 C5 C6 -4.8(6) . .
C9 C4 C5 C6 173.3(4) . .
C4 C5 C6 C7 -0.2(7) . .
C4 C5 C6 C8 -178.6(4) . .
C5 C6 C7 C2 5.7(7) . .
C8 C6 C7 C2 -176.0(4) . .
C3 C2 C7 C6 -6.0(7) . .
C1 C2 C7 C6 177.0(4) . .
Ba2 O4 C8 O3 -10.1(5) 2_455 .
Ba2 O4 C8 C6 171.5(3) 2_455 .
Ba2 O3 C8 O4 131.2(4) . .
Ba2 O3 C8 O4 10.0(5) 2_455 .
Ba2 O3 C8 C6 -50.3(5) . .
Ba2 O3 C8 C6 -171.5(3) 2_455 .
Ba2 O3 C8 Ba2 121.2(3) . 2_455
C7 C6 C8 O4 148.7(5) . .
C5 C6 C8 O4 -33.0(6) . .
C7 C6 C8 O3 -29.9(6) . .
C5 C6 C8 O3 148.5(4) . .
C7 C6 C8 Ba2 -118(2) . 2_455
C5 C6 C8 Ba2 60(2) . 2_455
C3 C4 C9 C10 -26.2(6) . .
C5 C4 C9 C10 155.7(4) . .
C3 C4 C9 C14 151.1(4) . .
C5 C4 C9 C14 -27.0(6) . .
C14 C9 C10 C11 -1.4(7) . .
C4 C9 C10 C11 175.9(4) . .
C9 C10 C11 C12 0.8(7) . .
C10 C11 C12 C13 0.4(7) . .
C10 C11 C12 C15 -178.1(4) . .
C11 C12 C13 C14 -0.9(7) . .
C15 C12 C13 C14 177.5(4) . .
C12 C13 C14 C9 0.3(7) . .
C10 C9 C14 C13 0.9(6) . .
C4 C9 C14 C13 -176.5(4) . .
C11 C12 C15 C16 22.2(7) . .
C13 C12 C15 C16 -156.2(5) . .
C11 C12 C15 C20 -158.2(5) . .
C13 C12 C15 C20 23.4(7) . .
C20 C15 C16 C17 0.6(9) . .
C12 C15 C16 C17 -179.8(5) . .
C15 C16 C17 C18 0.8(10) . .
C16 C17 C18 C19 -2.2(9) . .
C16 C17 C18 C21 176.6(6) . .
C17 C18 C19 C20 2.2(9) . .
C21 C18 C19 C20 -176.6(6) . .
C16 C15 C20 C19 -0.6(9) . .
C12 C15 C20 C19 179.7(5) . .
C18 C19 C20 C15 -0.7(10) . .
Ba3 O5 C21 O6 5.7(6) 3_455 .
Ba3 O5 C21 C18 -171.1(4) 3_455 .
Ba1 O6 C21 O5 117.1(7) 3_455 .
Ba3 O6 C21 O5 -5.5(6) 3_455 .
Ba1 O6 C21 C18 -66.1(9) 3_455 .
Ba3 O6 C21 C18 171.4(5) 3_455 .
Ba1 O6 C21 Ba3 122.5(7) 3_455 3_455
C19 C18 C21 O5 170.5(6) . .
C17 C18 C21 O5 -8.4(9) . .
C19 C18 C21 O6 -6.4(9) . .
C17 C18 C21 O6 174.7(6) . .
C19 C18 C21 Ba3 98(2) . 3_455
C17 C18 C21 Ba3 -81(2) . 3_455
Ba2 O8 C22 O7 100.2(5) 2 .
Ba1 O8 C22 O7 -28.1(4) . .
Ba2 O8 C22 C23 -80.7(5) 2 .
Ba1 O8 C22 C23 151.0(3) . .
Ba2 O8 C22 Ba1 128.3(4) 2 .
Ba2 O7 C22 O8 -96.5(6) . .
Ba1 O7 C22 O8 27.5(4) . .
Ba2 O7 C22 C23 84.4(6) . .
Ba1 O7 C22 C23 -151.6(3) . .
Ba2 O7 C22 Ba1 -124.0(5) . .
O6 Ba1 C22 O8 74.7(3) 3_545 .
O2 Ba1 C22 O8 119.0(2) . .
O12 Ba1 C22 O8 -146.8(2) 3_445 .
O13 Ba1 C22 O8 -77.3(2) . .
O7 Ba1 C22 O8 -154.5(4) . .
O11 Ba1 C22 O8 -147.7(2) 3_445 .
O10 Ba1 C22 O8 -6.9(2) 3_545 .
O9 Ba1 C22 O8 -32.2(3) 3_545 .
C41 Ba1 C22 O8 -148.7(2) 3_445 .
O23 Ba1 C22 O8 43.7(2) . .
O6 Ba1 C22 O7 -130.8(2) 3_545 .
O2 Ba1 C22 O7 -86.5(2) . .
O12 Ba1 C22 O7 7.7(3) 3_445 .
O8 Ba1 C22 O7 154.5(4) . .
O13 Ba1 C22 O7 77.3(2) . .
O11 Ba1 C22 O7 6.8(2) 3_445 .
O10 Ba1 C22 O7 147.6(2) 3_545 .
O9 Ba1 C22 O7 122.3(2) 3_545 .
C41 Ba1 C22 O7 5.9(3) 3_445 .
O23 Ba1 C22 O7 -161.8(2) . .
O6 Ba1 C22 C23 -25.2(6) 3_545 .
O2 Ba1 C22 C23 19.1(6) . .
O12 Ba1 C22 C23 113.3(6) 3_445 .
O8 Ba1 C22 C23 -99.9(6) . .
O13 Ba1 C22 C23 -177.2(6) . .
O7 Ba1 C22 C23 105.6(6) . .
O11 Ba1 C22 C23 112.4(6) 3_445 .
O10 Ba1 C22 C23 -106.8(6) 3_545 .
O9 Ba1 C22 C23 -132.1(6) 3_545 .
C41 Ba1 C22 C23 111.4(6) 3_445 .
O23 Ba1 C22 C23 -56.2(6) . .
O8 C22 C23 C28 2.5(6) . .
O7 C22 C23 C28 -178.3(4) . .
Ba1 C22 C23 C28 88.8(6) . .
O8 C22 C23 C24 -178.9(4) . .
O7 C22 C23 C24 0.3(6) . .
Ba1 C22 C23 C24 -92.5(6) . .
C28 C23 C24 C25 0.9(6) . .
C22 C23 C24 C25 -177.8(4) . .
C23 C24 C25 C26 1.5(7) . .
C24 C25 C26 C27 -3.3(7) . .
C24 C25 C26 C29 176.5(5) . .
C25 C26 C27 C28 2.7(7) . .
C29 C26 C27 C28 -177.0(4) . .
C26 C27 C28 C23 -0.4(7) . .
C24 C23 C28 C27 -1.5(6) . .
C22 C23 C28 C27 177.2(4) . .
C25 C26 C29 C34 -142.3(5) . .
C27 C26 C29 C34 37.4(7) . .
C25 C26 C29 C30 34.6(7) . .
C27 C26 C29 C30 -145.6(5) . .
C34 C29 C30 C31 1.3(8) . .
C26 C29 C30 C31 -175.8(5) . .
C29 C30 C31 C32 -1.0(8) . .
C30 C31 C32 C33 0.4(8) . .
C30 C31 C32 C38 179.0(5) . .
C31 C32 C33 C34 -0.4(9) . .
C38 C32 C33 C34 -178.9(5) . .
C30 C29 C34 C33 -1.3(8) . .
C26 C29 C34 C33 175.8(5) . .
C32 C33 C34 C29 0.8(10) . .
Ba1 O9 C35 O10 -19.5(5) 3_455 .
Ba1 O9 C35 C36 160.0(4) 3_455 .
Ba2 O10 C35 O9 -97.3(5) 4_455 .
Ba1 O10 C35 O9 20.2(5) 3_455 .
Ba2 O10 C35 C36 83.2(5) 4_455 .
Ba1 O10 C35 C36 -159.3(3) 3_455 .
Ba2 O10 C35 Ba1 -117.6(3) 4_455 3_455
O9 C35 C36 C37 -8.1(7) . .
O10 C35 C36 C37 171.4(4) . .
Ba1 C35 C36 C37 90.2(10) 3_455 .
O9 C35 C36 C42 171.6(4) . .
O10 C35 C36 C42 -8.8(7) . .
Ba1 C35 C36 C42 -90.0(10) 3_455 .
C42 C36 C37 C38 0.0(7) . .
C35 C36 C37 C38 179.8(4) . .
C36 C37 C38 C39 2.9(7) . .
C36 C37 C38 C32 -179.4(5) . .
C31 C32 C38 C39 143.1(5) . .
C33 C32 C38 C39 -38.4(8) . .
C31 C32 C38 C37 -34.5(8) . .
C33 C32 C38 C37 144.0(5) . .
C37 C38 C39 C40 -4.6(8) . .
C32 C38 C39 C40 177.7(5) . .
C38 C39 C40 C42 3.2(8) . .
C38 C39 C40 C41 179.2(5) . .
Ba1 O12 C41 O11 6.4(6) 3 .
Ba1 O12 C41 C40 -171.6(4) 3 .
Ba2 O11 C41 O12 131.7(7) 3 .
Ba1 O11 C41 O12 -6.0(6) 3 .
Ba2 O11 C41 C40 -50.2(11) 3 .
Ba1 O11 C41 C40 172.1(4) 3 .
Ba2 O11 C41 Ba1 137.7(8) 3 3
C39 C40 C41 O12 -20.7(8) . .
C42 C40 C41 O12 155.3(5) . .
C39 C40 C41 O11 161.2(5) . .
C42 C40 C41 O11 -22.9(8) . .
C39 C40 C41 Ba1 -79(2) . 3
C42 C40 C41 Ba1 97(2) . 3
C37 C36 C42 C40 -1.5(7) . .
C35 C36 C42 C40 178.7(4) . .
C39 C40 C42 C36 0.0(7) . .
C41 C40 C42 C36 -176.0(5) . .
C44 C43 C44 C46 -1.3(3) 2_656 .
C44 C43 C44 C45 177.2(5) 2_656 .
La1 O21 C45 O22 4.3(5) . .
Ba3 O21 C45 O22 101.0(6) . .
La1 O21 C45 C44 -175.2(4) . .
Ba3 O21 C45 C44 -78.6(6) . .
Ba3 O21 C45 La1 96.7(4) . .
La1 O22 C45 O21 -4.6(5) . .
La1 O22 C45 C44 175.0(3) . .
C46 C44 C45 O21 169.6(5) . .
C43 C44 C45 O21 -8.9(6) . .
C46 C44 C45 O22 -10.0(7) . .
C43 C44 C45 O22 171.5(4) . .
C46 C44 C45 La1 38(4) . .
C43 C44 C45 La1 -140(3) . .
O1 La1 C45 O21 108.2(3) 2_556 .
O1 La1 C45 O21 -73.7(3) . .
O22 La1 C45 O21 -162.3(3) 2_556 .
O22 La1 C45 O21 175.8(5) . .
O15' La1 C45 O21 27.9(4) 3_445 .
O15' La1 C45 O21 -0.6(3) 4_546 .
O15 La1 C45 O21 -11.5(3) 4_546 .
O15 La1 C45 O21 37.8(4) 3_445 .
O21 La1 C45 O21 -178.94(7) 2_556 .
C56 La1 C45 O21 11.2(3) 3_445 .
O1 La1 C45 O22 -67.5(3) 2_556 .
O1 La1 C45 O22 110.5(3) . .
O22 La1 C45 O22 21.9(4) 2_556 .
O15' La1 C45 O22 -147.9(3) 3_445 .
O15' La1 C45 O22 -176.4(3) 4_546 .
O15 La1 C45 O22 172.7(3) 4_546 .
O15 La1 C45 O22 -138.0(3) 3_445 .
O21 La1 C45 O22 5.3(5) 2_556 .
O21 La1 C45 O22 -175.8(5) . .
C56 La1 C45 O22 -164.5(3) 3_445 .
O1 La1 C45 C44 -118(3) 2_556 .
O1 La1 C45 C44 60(3) . .
O22 La1 C45 C44 -29(3) 2_556 .
O22 La1 C45 C44 -51(3) . .
O15' La1 C45 C44 161(3) 3_445 .
O15' La1 C45 C44 133(3) 4_546 .
O15 La1 C45 C44 122(3) 4_546 .
O15 La1 C45 C44 171(3) 3_445 .
O21 La1 C45 C44 -46(4) 2_556 .
O21 La1 C45 C44 133(4) . .
C56 La1 C45 C44 145(3) 3_445 .
C43 C44 C46 C47 2.7(6) . .
C45 C44 C46 C47 -175.8(4) . .
C44 C46 C47 C46 -1.4(3) . 2_656
C44 C46 C47 C48 178.6(3) . .
C46 C47 C48 C49 36.2(4) . 2_656
C46 C47 C48 C49 -143.8(4) 2_656 2_656
C46 C47 C48 C49 -143.8(4) . .
C46 C47 C48 C49 36.2(4) 2_656 .
C49 C48 C49 C50 0.0(5) 2_656 .
C47 C48 C49 C50 180.0(5) . .
C48 C49 C50 C51 0.1(10) . .
C49 C50 C51 C50 0.0(5) . 2_656
C49 C50 C51 C52 180.0(5) . .
C54' C53' C52 C53' 0.00(3) . 2_656
C54' C53' C52 C53 -36.4(6) . 2_656
C54' C53' C52 C53 79.6(8) . .
C54' C53' C52 C51 180.00(3) . .
C54 C53 C52 C53' 36.3(5) . 2_656
C54 C53 C52 C53' -78.5(8) . .
C54 C53 C52 C53 0.00(3) . 2_656
C54 C53 C52 C51 180.00(3) . .
C50 C51 C52 C53' 163.6(8) . 2_656
C50 C51 C52 C53' -16.4(8) 2_656 2_656
C50 C51 C52 C53' -16.4(8) . .
C50 C51 C52 C53' 163.6(8) 2_656 .
C50 C51 C52 C53 -155.1(7) . 2_656
C50 C51 C52 C53 24.9(7) 2_656 2_656
C50 C51 C52 C53 24.9(7) . .
C50 C51 C52 C53 -155.1(7) 2_656 .
Ba3 O16 C58 N1 -115.6(18) . .
C57 N1 C58 O16 0.2(11) . .
C59 N1 C58 O16 -179.2(7) . .
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
1 -0.006 0.096 0.006 988.3 231.9
2 0.033 0.596 0.467 988.3 231.9
