#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210224.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_7210224
loop_
_publ_author_name
'Kastner, Katharina'
'Streb, Carsten'
_publ_section_title
;
 Solvent-shielding allows the self-assembly of supramolecular 1D barium
 vanadate chains
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4948
_journal_paper_doi               10.1039/c3ce40536b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C55 H92 Ba2 N11 O57 V15'
_chemical_formula_weight         2858.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.09(3)
_cell_angle_beta                 91.58(3)
_cell_angle_gamma                106.32(3)
_cell_formula_units_Z            2
_cell_length_a                   12.240(2)
_cell_length_b                   13.285(3)
_cell_length_c                   33.139(7)
_cell_measurement_reflns_used    241
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      4.7
_cell_volume                     5107(2)
_computing_cell_refinement       SUPERGUI
_computing_data_collection       SUPERGUI
_computing_data_reduction        SUPERGUI
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Kappa Nonius CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            116359
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         5.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2823
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;



;
_refine_diff_density_max         1.940
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         20942
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                14582
_reflns_number_total             20942
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40536b.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        5107.2(18)
_cod_database_code               7210224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_assembly
_atom_site_disorder_group
V3 V 0.44277(8) 0.36353(7) 0.28332(3) 0.0186(2) Uani 1 1 d . . .
V1 V 0.63911(8) 0.60022(7) 0.29231(3) 0.0188(2) Uani 1 1 d . . .
V6 V 0.60265(8) 0.77664(7) 0.35882(3) 0.0192(2) Uani 1 1 d . . .
V2 V 0.42057(7) 0.55065(7) 0.34867(3) 0.0152(2) Uani 1 1 d . . .
V5 V 0.35867(8) 0.74083(7) 0.32157(3) 0.0217(2) Uani 1 1 d . . .
V8 V 0.50140(8) 0.36770(7) 0.37522(3) 0.0213(2) Uani 1 1 d . . .
V7 V 0.67132(8) 0.59312(7) 0.38588(3) 0.0189(2) Uani 1 1 d . . .
V10 V 0.56130(9) 0.78404(8) 0.26730(3) 0.0253(2) Uani 1 1 d . . .
V4 V 0.36890(8) 0.55188(7) 0.25644(3) 0.0186(2) Uani 1 1 d . . .
V9 V 0.70453(8) 0.41454(7) 0.32108(3) 0.0235(2) Uani 1 1 d . . .
O6 O 0.3216(3) 0.6175(3) 0.35344(11) 0.0204(8) Uani 1 1 d . . .
O3 O 0.3529(3) 0.4603(3) 0.29711(11) 0.0171(8) Uani 1 1 d . . .
O19 O 0.7511(3) 0.6752(3) 0.42257(12) 0.0234(9) Uani 1 1 d . . .
O25 O 0.6833(3) 0.8547(3) 0.39659(12) 0.0214(9) Uani 1 1 d . . .
O8 O 0.7011(3) 0.6835(3) 0.34116(11) 0.0181(8) Uani 1 1 d . . .
O11 O 0.3862(3) 0.4534(3) 0.37771(11) 0.0183(8) Uani 1 1 d . . .
O9 O 0.5382(3) 0.6486(3) 0.38438(11) 0.0159(8) Uani 1 1 d . . .
O10 O 0.5939(3) 0.4844(3) 0.41004(11) 0.0208(8) Uani 1 1 d . . .
O15 O 0.5884(3) 0.3336(3) 0.27597(12) 0.0259(9) Uani 1 1 d . . .
O16 O 0.7674(3) 0.5206(3) 0.36256(12) 0.0226(9) Uani 1 1 d . . .
O14 O 0.7313(3) 0.5272(3) 0.28403(12) 0.0253(9) Uani 1 1 d . . .
O26 O 0.2567(3) 0.7920(3) 0.33214(13) 0.0309(10) Uani 1 1 d . . .
O5 O 0.2824(3) 0.6251(3) 0.27650(11) 0.0216(9) Uani 1 1 d . . .
O27 O 0.2970(3) 0.4709(3) 0.21768(12) 0.0250(9) Uani 1 1 d . . .
O20 O 0.6428(3) 0.8463(3) 0.31557(12) 0.0235(9) Uani 1 1 d . . .
O28 O 0.3672(3) 0.2878(3) 0.24416(12) 0.0252(9) Uani 1 1 d . . .
O4 O 0.5141(3) 0.4937(3) 0.25170(12) 0.0219(9) Uani 1 1 d . . .
O1 O 0.4961(3) 0.6504(3) 0.30664(11) 0.0181(8) Uani 1 1 d . . .
O2 O 0.5576(3) 0.4911(3) 0.32927(11) 0.0161(8) Uani 1 1 d . . .
O13 O 0.6216(3) 0.3294(3) 0.35498(12) 0.0252(9) Uani 1 1 d . . .
O22 O 0.4610(3) 0.6623(3) 0.22764(12) 0.0259(9) Uani 1 1 d . . .
O12 O 0.4082(3) 0.2968(3) 0.32394(12) 0.0225(9) Uani 1 1 d . . .
O18 O 0.4519(4) 0.2854(3) 0.40530(13) 0.0325(10) Uani 1 1 d . . .
O23 O 0.4328(3) 0.8152(3) 0.28359(12) 0.0261(9) Uani 1 1 d . . .
O7 O 0.4682(3) 0.8087(3) 0.36235(12) 0.0220(9) Uani 1 1 d . . .
O21 O 0.6681(3) 0.6913(3) 0.26041(12) 0.0257(9) Uani 1 1 d . . .
O24 O 0.6102(4) 0.8659(3) 0.23679(14) 0.0398(12) Uani 1 1 d . . .
O17 O 0.8059(3) 0.3641(3) 0.30942(14) 0.0359(11) Uani 1 1 d . . .
V11 V 0.09823(8) 0.93761(8) -0.00416(3) 0.0214(2) Uani 1 1 d . . .
V13 V 0.14954(9) 1.19339(8) 0.03453(3) 0.0272(2) Uani 1 1 d . . .
V12 V 0.00827(8) 1.02122(8) 0.08413(3) 0.0217(2) Uani 1 1 d . . .
V15 V -0.23588(9) 0.88392(8) 0.04928(3) 0.0278(2) Uani 1 1 d . . .
V14 V -0.04361(10) 0.77590(8) 0.04601(3) 0.0290(3) Uani 1 1 d . . .
O41 O 0.0738(4) 1.0954(3) 0.12538(12) 0.0302(10) Uani 1 1 d . . .
O34 O 0.2133(4) 1.2609(3) 0.07713(13) 0.0387(11) Uani 1 1 d . . .
O30 O 0.1518(3) 1.0445(3) 0.04771(11) 0.0233(9) Uani 1 1 d . . .
O32 O 0.2730(3) 1.1873(3) 0.00341(13) 0.0324(10) Uani 1 1 d . . .
O35 O 0.0367(3) 0.8888(3) 0.08896(12) 0.0279(9) Uani 1 1 d . . .
O31 O -0.0031(3) 1.1301(3) 0.05181(11) 0.0210(8) Uani 1 1 d . . .
O33 O 0.1065(4) 1.2820(3) 0.00812(12) 0.0310(10) Uani 1 1 d . . .
O38 O -0.1324(3) 0.9828(3) 0.09330(12) 0.0267(9) Uani 1 1 d . . .
O29 O -0.0548(3) 0.9272(3) 0.02125(11) 0.0205(8) Uani 1 1 d . . .
O42 O 0.2230(3) 0.9820(3) -0.02637(12) 0.0257(9) Uani 1 1 d . . .
O36 O 0.1061(4) 0.8321(3) 0.01583(12) 0.0272(9) Uani 1 1 d . . .
O40 O -0.0169(4) 0.6777(3) 0.06210(14) 0.0434(12) Uani 1 1 d . . .
O37 O -0.1779(4) 0.7769(3) 0.06400(12) 0.0312(10) Uani 1 1 d . . .
O39 O -0.3559(4) 0.8647(4) 0.06905(14) 0.0402(12) Uani 1 1 d . . .
O52 O 0.5798(4) 0.5574(4) 0.17365(16) 0.0512(14) Uani 1 1 d . . .
N10 N 0.7747(11) 0.6060(12) 0.1708(3) 0.030(2) Uani 0.60 1 d P A 1
C50 C 0.8237(8) 0.7858(8) 0.1652(3) 0.033(2) Uani 0.60 1 d PU A 1
H50A H 0.8574 0.8327 0.1461 0.039 Uiso 0.60 1 calc PR A 1
H50B H 0.8403 0.8246 0.1928 0.039 Uiso 0.60 1 calc PR A 1
C46 C 0.6733(14) 0.6246(18) 0.1670(5) 0.030(3) Uani 0.60 1 d P A 1
C50A C 0.875(3) 0.563(3) 0.1625(11) 0.113(11) Uani 0.40 1 d PU A 2
N10A N 0.740(3) 0.6571(16) 0.1606(7) 0.063(6) Uani 0.40 1 d P A 2
C46A C 0.685(3) 0.573(2) 0.1717(7) 0.050(8) Uani 0.40 1 d P A 2
C49 C 0.7776(8) 0.5054(7) 0.1797(3) 0.061(2) Uani 1 1 d . . .
H49A H 0.8553 0.5032 0.1816 0.092 Uiso 1 1 calc R A 1
H49B H 0.7349 0.4508 0.1583 0.092 Uiso 1 1 calc R A 1
H49C H 0.7446 0.4941 0.2052 0.092 Uiso 1 1 calc R A 1
C51 C 0.6917(7) 0.7364(6) 0.1550(3) 0.051(2) Uani 1 1 d . . .
H51A H 0.6485 0.7763 0.1712 0.061 Uiso 1 1 calc R A 1
H51B H 0.6711 0.7324 0.1262 0.061 Uiso 1 1 calc R A 1
C47 C 0.8663(6) 0.6862(6) 0.1607(3) 0.052(2) Uani 1 1 d . . .
H47A H 0.8856 0.6686 0.1330 0.063 Uiso 1 1 calc R A 1
H47B H 0.9329 0.6973 0.1792 0.063 Uiso 1 1 calc R A 1
O53 O 0.0881(3) 0.0140(3) 0.46608(12) 0.0221(9) Uani 1 1 d . . .
O43 O 1.0956(6) 0.3741(5) 0.14164(17) 0.075(2) Uani 1 1 d . . .
N1 N 1.0212(8) 0.4167(8) 0.0877(3) 0.085(3) Uani 1 1 d . . .
C4 C 0.8936(9) 0.2836(8) 0.1185(4) 0.095(4) Uani 1 1 d . . .
H4A H 0.8601 0.2987 0.1440 0.114 Uiso 1 1 calc R . .
H4B H 0.8954 0.2103 0.1143 0.114 Uiso 1 1 calc R . .
C1 C 1.0143(11) 0.3631(9) 0.1164(3) 0.080(4) Uani 1 1 d . . .
C5 C 1.1175(9) 0.4885(7) 0.0773(3) 0.071(3) Uani 1 1 d . . .
H5A H 1.0983 0.5185 0.0544 0.107 Uiso 1 1 calc R . .
H5B H 1.1742 0.4529 0.0703 0.107 Uiso 1 1 calc R . .
H5C H 1.1470 0.5439 0.1001 0.107 Uiso 1 1 calc R . .
C3 C 0.8290(12) 0.3115(12) 0.0801(4) 0.107(4) Uani 1 1 d . . .
H3A H 0.7956 0.2477 0.0606 0.129 Uiso 1 1 calc R . .
H3B H 0.7684 0.3409 0.0895 0.129 Uiso 1 1 calc R . .
C2 C 0.9134(10) 0.3898(9) 0.0605(3) 0.082(4) Uani 1 1 d . . .
H2A H 0.8887 0.4525 0.0590 0.099 Uiso 1 1 calc R . .
H2B H 0.9246 0.3592 0.0332 0.099 Uiso 1 1 calc R . .
O44 O 0.3206(3) 0.1459(3) 0.50619(13) 0.0320(10) Uani 1 1 d . . .
N2 N 0.4508(4) 0.3083(4) 0.51040(16) 0.0293(12) Uani 1 1 d . . .
C9 C 0.5184(5) 0.1764(5) 0.5309(2) 0.0325(15) Uani 1 1 d . . .
H9A H 0.5373 0.1235 0.5112 0.039 Uiso 1 1 calc R F .
H9B H 0.5012 0.1477 0.5561 0.039 Uiso 1 1 calc R . .
C6 C 0.4188(5) 0.2077(5) 0.51437(19) 0.0284(14) Uani 1 1 d . . .
C10 C 0.3763(6) 0.3642(5) 0.4949(2) 0.0372(16) Uani 1 1 d . . .
C8 C 0.6164(5) 0.2784(5) 0.5385(2) 0.0351(16) Uani 1 1 d . F .
H8A H 0.6822 0.2691 0.5245 0.042 Uiso 1 1 calc R . .
H8B H 0.6381 0.2994 0.5675 0.042 Uiso 1 1 calc R . .
C7 C 0.5722(5) 0.3617(5) 0.5218(2) 0.0351(16) Uani 1 1 d . F .
H7A H 0.5817 0.4236 0.5424 0.042 Uiso 1 1 calc R . .
H7B H 0.6121 0.3837 0.4982 0.042 Uiso 1 1 calc R . .
O45 O 0.0966(4) 0.2362(3) 0.21876(13) 0.0337(10) Uani 1 1 d . . .
N3 N 0.0691(4) 0.3627(4) 0.26791(15) 0.0274(12) Uani 1 1 d . . .
C11 C 0.0950(5) 0.2742(5) 0.2553(2) 0.0286(14) Uani 1 1 d . . .
C14 C 0.1178(5) 0.2244(5) 0.29148(19) 0.0314(15) Uani 1 1 d . . .
H14A H 0.1909 0.2093 0.2903 0.038 Uiso 1 1 calc R . .
H14B H 0.0585 0.1587 0.2924 0.038 Uiso 1 1 calc R . .
C15 C 0.0341(6) 0.4277(5) 0.2414(2) 0.0385(16) Uani 1 1 d . . .
H15A H 0.0199 0.4879 0.2576 0.058 Uiso 1 1 calc R . .
H15B H -0.0343 0.3865 0.2252 0.058 Uiso 1 1 calc R . .
H15C H 0.0936 0.4518 0.2236 0.058 Uiso 1 1 calc R . .
C12 C 0.0814(5) 0.3952(5) 0.31238(18) 0.0285(14) Uani 1 1 d . . .
H12A H 0.0097 0.4005 0.3228 0.034 Uiso 1 1 calc R . .
H12B H 0.1389 0.4631 0.3199 0.034 Uiso 1 1 calc R . .
C13 C 0.1183(6) 0.3067(5) 0.3288(2) 0.0344(15) Uani 1 1 d . . .
H13A H 0.1941 0.3343 0.3426 0.041 Uiso 1 1 calc R . .
H13B H 0.0655 0.2752 0.3479 0.041 Uiso 1 1 calc R . .
O46 O 0.9644(4) 0.8562(4) 0.38460(13) 0.0380(11) Uani 1 1 d . . .
N4 N 0.9995(4) 0.7164(4) 0.34563(18) 0.0374(13) Uani 1 1 d . . .
C17 C 0.9983(5) 0.6691(5) 0.3026(2) 0.0399(18) Uani 1 1 d . . .
H17A H 0.9419 0.6002 0.2968 0.048 Uiso 1 1 calc R . .
H17B H 1.0726 0.6610 0.2963 0.048 Uiso 1 1 calc R . .
C18 C 0.9681(7) 0.7461(6) 0.2786(2) 0.050(2) Uani 1 1 d . . .
H18A H 0.9023 0.7106 0.2596 0.060 Uiso 1 1 calc R . .
H18B H 1.0316 0.7785 0.2633 0.060 Uiso 1 1 calc R . .
C19 C 0.9411(6) 0.8302(5) 0.3104(2) 0.0408(17) Uani 1 1 d . . .
H19A H 0.9865 0.9009 0.3073 0.049 Uiso 1 1 calc R . .
H19B H 0.8609 0.8267 0.3077 0.049 Uiso 1 1 calc R . .
C16 C 0.9707(5) 0.8034(5) 0.3509(2) 0.0314(15) Uani 1 1 d . . .
C20 C 1.0293(6) 0.6660(6) 0.3781(3) 0.052(2) Uani 1 1 d . . .
H20A H 1.0476 0.6026 0.3668 0.078 Uiso 1 1 calc R . .
H20B H 0.9660 0.6480 0.3948 0.078 Uiso 1 1 calc R . .
H20C H 1.0942 0.7136 0.3944 0.078 Uiso 1 1 calc R . .
O47 O 0.1229(5) 0.8182(4) 0.14392(15) 0.0486(13) Uani 1 1 d . . .
N5 N 0.2611(5) 0.7455(5) 0.15908(19) 0.0472(16) Uani 1 1 d . . .
C25 C 0.2121(8) 0.6972(9) 0.1938(3) 0.078(3) Uani 1 1 d . . .
H25A H 0.2624 0.6620 0.2045 0.116 Uiso 1 1 calc R . .
H25B H 0.1395 0.6464 0.1850 0.116 Uiso 1 1 calc R . .
H25C H 0.2020 0.7512 0.2146 0.116 Uiso 1 1 calc R . .
C22 C 0.3704(7) 0.7357(10) 0.1463(3) 0.080(3) Uani 1 1 d . . .
H22A H 0.3679 0.6618 0.1388 0.096 Uiso 1 1 calc R . .
H22B H 0.4305 0.7692 0.1677 0.096 Uiso 1 1 calc R . .
C23 C 0.3880(11) 0.7930(19) 0.1097(6) 0.221(11) Uani 1 1 d U . .
H23A H 0.4568 0.8524 0.1145 0.265 Uiso 1 1 calc R . .
H23B H 0.3958 0.7453 0.0857 0.265 Uiso 1 1 calc R . .
C24 C 0.2867(8) 0.8314(10) 0.1034(3) 0.095(4) Uani 1 1 d . . .
H24A H 0.3093 0.9080 0.1049 0.115 Uiso 1 1 calc R . .
H24B H 0.2468 0.7994 0.0770 0.115 Uiso 1 1 calc R . .
C21 C 0.2134(6) 0.7983(5) 0.1370(2) 0.0389(17) Uani 1 1 d . . .
O48 O 1.0598(4) 0.6182(3) 0.47147(13) 0.0338(11) Uani 1 1 d . . .
N6 N 1.0272(4) 0.4542(4) 0.43383(15) 0.0270(11) Uani 1 1 d . . .
C26 C 0.9931(5) 0.5311(5) 0.45557(18) 0.0258(13) Uani 1 1 d . . .
C28 C 0.8313(5) 0.3794(5) 0.4386(2) 0.0360(16) Uani 1 1 d . . .
H28A H 0.8158 0.3355 0.4600 0.043 Uiso 1 1 calc R . .
H28B H 0.7635 0.3623 0.4202 0.043 Uiso 1 1 calc R . .
C29 C 0.8682(5) 0.4967(5) 0.4566(2) 0.0333(15) Uani 1 1 d . . .
H29A H 0.8335 0.5366 0.4405 0.040 Uiso 1 1 calc R . .
H29B H 0.8463 0.5069 0.4845 0.040 Uiso 1 1 calc R . .
O51 O 0.8579(4) 0.0785(3) 0.43347(13) 0.0342(11) Uani 1 1 d . . .
O49 O 0.6409(4) 0.2585(4) 0.20150(15) 0.0481(13) Uani 1 1 d . . .
N7 N 0.6804(5) 0.1129(4) 0.16775(17) 0.0407(14) Uani 1 1 d . . .
C35 C 0.6152(9) 0.1053(8) 0.1299(3) 0.082(3) Uani 1 1 d . . .
H35A H 0.6228 0.0465 0.1109 0.123 Uiso 1 1 calc R . .
H35B H 0.6431 0.1697 0.1186 0.123 Uiso 1 1 calc R . .
H35C H 0.5362 0.0949 0.1350 0.123 Uiso 1 1 calc R . .
C32 C 0.7328(8) 0.0318(6) 0.1749(2) 0.054(2) Uani 1 1 d . . .
H32A H 0.7792 0.0178 0.1527 0.064 Uiso 1 1 calc R . .
H32B H 0.6754 -0.0337 0.1777 0.064 Uiso 1 1 calc R . .
C31 C 0.6880(5) 0.1860(5) 0.2001(2) 0.0349(16) Uani 1 1 d . . .
C33 C 0.8063(6) 0.0782(6) 0.2147(3) 0.052(2) Uani 1 1 d . . .
H33A H 0.8854 0.1092 0.2096 0.063 Uiso 1 1 calc R . .
H33B H 0.8020 0.0246 0.2322 0.063 Uiso 1 1 calc R . .
C34 C 0.7528(8) 0.1634(6) 0.2338(3) 0.059(2) Uani 1 1 d . . .
H34A H 0.7028 0.1375 0.2546 0.071 Uiso 1 1 calc R . .
H34B H 0.8115 0.2268 0.2461 0.071 Uiso 1 1 calc R . .
O50 O 0.2931(4) 0.0874(3) 0.17707(15) 0.0436(12) Uani 1 1 d . . .
N8 N 0.2150(5) 0.0095(4) 0.23066(16) 0.0333(13) Uani 1 1 d . . .
C36 C 0.3013(6) 0.0542(5) 0.2100(2) 0.0376(17) Uani 1 1 d . . .
C39 C 0.4088(6) 0.0558(5) 0.2328(3) 0.0456(19) Uani 1 1 d . . .
H39A H 0.4660 0.1238 0.2337 0.055 Uiso 1 1 calc R . .
H39B H 0.4392 0.0002 0.2200 0.055 Uiso 1 1 calc R . .
C40 C 0.0965(6) -0.0172(6) 0.2159(2) 0.0429(18) Uani 1 1 d . . .
H40A H 0.0489 -0.0492 0.2359 0.064 Uiso 1 1 calc R . .
H40B H 0.0836 -0.0661 0.1908 0.064 Uiso 1 1 calc R . .
H40C H 0.0784 0.0462 0.2112 0.064 Uiso 1 1 calc R . .
C38 C 0.3747(7) 0.0376(5) 0.2753(3) 0.053(2) Uani 1 1 d . . .
H38A H 0.3852 0.1043 0.2933 0.064 Uiso 1 1 calc R . .
H38B H 0.4185 -0.0032 0.2870 0.064 Uiso 1 1 calc R . .
C37 C 0.2490(7) -0.0245(6) 0.2682(2) 0.049(2) Uani 1 1 d . . .
H37A H 0.2387 -0.1005 0.2643 0.059 Uiso 1 1 calc R . .
H37B H 0.2061 -0.0058 0.2908 0.059 Uiso 1 1 calc R . .
O54 O 0.0226(4) 0.2194(3) 0.49971(13) 0.0337(11) Uani 1 1 d . . .
O55 O 0.3713(5) 0.4564(4) 0.12590(18) 0.0641(16) Uani 1 1 d . . .
O56 O 0.3445(7) 0.0842(8) 0.0909(3) 0.151(4) Uani 1 1 d . . .
O57 O 0.4798(6) 0.3124(9) 0.1562(4) 0.167(5) Uani 1 1 d . . .
Ba1 Ba 0.13102(3) 0.11347(2) 0.545779(10) 0.01784(9) Uani 1 1 d . . .
Ba2 Ba 0.24867(3) 0.27605(3) 0.163850(11) 0.03109(11) Uani 1 1 d . . .
C61 C 0.7906(6) 0.0855(5) 0.4083(3) 0.048(2) Uani 1 1 d D . .
C62 C 0.6530(10) 0.0933(6) 0.3604(4) 0.085(4) Uani 1 1 d D . .
H62A H 0.6190 0.1502 0.3580 0.102 Uiso 1 1 calc R B 1
H62B H 0.5956 0.0257 0.3521 0.102 Uiso 1 1 calc R B 1
C68 C 0.2835(6) 0.0326(6) 0.3886(2) 0.0395(17) Uani 1 1 d D . .
H68A H 0.2879 -0.0226 0.3667 0.047 Uiso 1 1 calc R C 1
H68B H 0.3600 0.0765 0.3981 0.047 Uiso 1 1 calc R C 1
C70 C 0.1484(6) 0.1310(6) 0.4094(3) 0.050(2) Uani 1 1 d D . .
H70A H 0.0714 0.1321 0.4021 0.059 Uiso 1 1 calc R D 1
H70B H 0.1906 0.2000 0.4243 0.059 Uiso 1 1 calc R D 1
C66 C 0.2403(7) -0.0864(6) 0.4419(3) 0.057(2) Uani 1 1 d D . .
H66A H 0.2953 -0.1170 0.4290 0.085 Uiso 1 1 calc R E 1
H66B H 0.1695 -0.1409 0.4420 0.085 Uiso 1 1 calc R E 1
H66C H 0.2680 -0.0549 0.4694 0.085 Uiso 1 1 calc R E 1
C27 C 0.9322(5) 0.3632(5) 0.4158(2) 0.0310(15) Uani 1 1 d . . .
H27A H 0.9464 0.2970 0.4198 0.037 Uiso 1 1 calc R . .
H27B H 0.9194 0.3631 0.3867 0.037 Uiso 1 1 calc R . .
C30 C 1.1446(5) 0.4636(5) 0.4248(2) 0.0344(15) Uani 1 1 d . . .
H30A H 1.1488 0.3987 0.4088 0.052 Uiso 1 1 calc R . .
H30B H 1.1912 0.4771 0.4498 0.052 Uiso 1 1 calc R . .
H30C H 1.1716 0.5212 0.4096 0.052 Uiso 1 1 calc R . .
N12 N 0.2232(7) -0.0107(6) 0.4208(3) 0.030(2) Uani 0.60 1 d PD F 1
C67 C 0.2037(10) 0.1038(9) 0.3741(4) 0.039(3) Uani 0.60 1 d P F 1
H67A H 0.2504 0.1672 0.3648 0.047 Uiso 0.60 1 calc PR F 1
H67B H 0.1483 0.0630 0.3521 0.047 Uiso 0.60 1 calc PR F 1
C69 C 0.1467(10) 0.0387(9) 0.4360(4) 0.031(3) Uani 0.60 1 d PD F 1
C67A C 0.3256(16) -0.0413(14) 0.4200(6) 0.042(5) Uani 0.40 1 d P F 2
N12A N 0.2004(12) 0.0577(11) 0.4145(4) 0.027(3) Uani 0.40 1 d P F 2
C69A C 0.1649(14) 0.0053(13) 0.4433(5) 0.012(4) Uiso 0.40 1 d P F 2
N13 N 0.6991(11) 0.1015(7) 0.4012(4) 0.046(3) Uani 0.60 1 d P G 1
C65 C 0.6379(18) 0.1056(12) 0.4395(6) 0.090(7) Uani 0.60 1 d P G 1
H65A H 0.5659 0.1182 0.4339 0.136 Uiso 0.60 1 calc PR G 1
H65B H 0.6834 0.1620 0.4597 0.136 Uiso 0.60 1 calc PR G 1
H65C H 0.6252 0.0393 0.4496 0.136 Uiso 0.60 1 calc PR G 1
C63 C 0.7531(15) 0.1024(12) 0.3355(5) 0.076(5) Uani 0.60 1 d PD G 1
H63A H 0.7324 0.0555 0.3095 0.091 Uiso 0.60 1 calc PR G 1
H63B H 0.7845 0.1747 0.3304 0.091 Uiso 0.60 1 calc PR G 1
C64 C 0.8337(19) 0.0715(16) 0.3600(6) 0.048(6) Uani 0.60 1 d PD G 1
H64A H 0.9105 0.1170 0.3588 0.058 Uiso 0.60 1 calc PR G 1
H64B H 0.8321 -0.0015 0.3507 0.058 Uiso 0.60 1 calc PR G 1
N13A N 0.7603(14) 0.0900(11) 0.3735(6) 0.046(4) Uani 0.40 1 d PD G 2
C63A C 0.5878(18) 0.0841(19) 0.3970(7) 0.102(11) Uani 0.40 1 d PDU G 2
C65A C 0.857(4) 0.071(4) 0.3459(12) 0.092(17) Uani 0.40 1 d P G 2
C64A C 0.6799(17) 0.098(3) 0.4282(9) 0.071(9) Uiso 0.40 1 d PD G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O28 V3 O12 106.1(2) . .
O28 V3 O3 100.65(17) . .
O12 V3 O3 95.54(17) . .
O28 V3 O15 100.67(18) . .
O12 V3 O15 96.16(19) . .
O3 V3 O15 151.72(16) . .
O28 V3 O4 95.35(18) . .
O12 V3 O4 158.02(16) . .
O3 V3 O4 75.42(15) . .
O15 V3 O4 84.29(17) . .
O28 V3 O2 168.93(18) . .
O12 V3 O2 84.91(16) . .
O3 V3 O2 76.73(14) . .
O15 V3 O2 78.79(14) . .
O4 V3 O2 73.58(14) . .
O28 V3 V8 141.54(16) . .
O12 V3 V8 35.69(12) . .
O3 V3 V8 90.37(12) . .
O15 V3 V8 84.34(13) . .
O4 V3 V8 123.11(11) . .
O2 V3 V8 49.53(10) . .
O28 V3 V4 88.36(14) . .
O12 V3 V4 131.27(13) . .
O3 V3 V4 35.73(11) . .
O15 V3 V4 127.20(13) . .
O4 V3 V4 42.93(10) . .
O2 V3 V4 83.35(9) . .
V8 V3 V4 119.00(4) . .
O14 V1 O21 107.0(2) . .
O14 V1 O8 100.90(17) . .
O21 V1 O8 100.71(18) . .
O14 V1 O4 92.64(17) . .
O21 V1 O4 93.01(17) . .
O8 V1 O4 156.88(17) . .
O14 V1 O1 163.80(18) . .
O21 V1 O1 87.17(17) . .
O8 V1 O1 83.68(15) . .
O4 V1 O1 78.47(15) . .
O14 V1 O2 86.80(17) . .
O21 V1 O2 164.06(17) . .
O8 V1 O2 84.03(15) . .
O4 V1 O2 78.06(15) . .
O1 V1 O2 78.18(14) . .
O14 V1 V9 38.40(14) . .
O21 V1 V9 145.38(15) . .
O8 V1 V9 89.43(12) . .
O4 V1 V9 89.71(11) . .
O1 V1 V9 127.07(11) . .
O2 V1 V9 48.90(10) . .
O14 V1 V10 145.29(15) . .
O21 V1 V10 38.31(14) . .
O8 V1 V10 89.53(12) . .
O4 V1 V10 89.86(11) . .
O1 V1 V10 49.28(10) . .
O2 V1 V10 127.45(10) . .
V9 V1 V10 176.31(5) . .
O25 V6 O7 104.09(18) . .
O25 V6 O20 103.40(19) . .
O7 V6 O20 93.65(18) . .
O25 V6 O9 100.83(18) . .
O7 V6 O9 90.02(16) . .
O20 V6 O9 153.80(16) . .
O25 V6 O8 99.92(17) . .
O7 V6 O8 154.30(16) . .
O20 V6 O8 89.58(17) . .
O9 V6 O8 76.48(15) . .
O25 V6 O1 173.55(16) . .
O7 V6 O1 80.84(15) . .
O20 V6 O1 80.21(15) . .
O9 V6 O1 74.78(14) . .
O8 V6 O1 74.60(14) . .
O25 V6 V7 88.83(13) . .
O7 V6 V7 129.80(13) . .
O20 V6 V7 130.74(13) . .
O9 V6 V7 39.79(10) . .
O8 V6 V7 41.17(11) . .
O1 V6 V7 84.79(9) . .
O25 V6 V10 135.50(15) . .
O7 V6 V10 83.12(13) . .
O20 V6 V10 32.19(12) . .
O9 V6 V10 123.29(11) . .
O8 V6 V10 86.21(11) . .
O1 V6 V10 48.53(9) . .
V7 V6 V10 120.41(5) . .
O25 V6 V5 136.05(14) . .
O7 V6 V5 32.08(12) . .
O20 V6 V5 83.18(12) . .
O9 V6 V5 86.33(11) . .
O8 V6 V5 123.77(11) . .
O1 V6 V5 49.20(9) . .
V7 V6 V5 119.87(5) . .
V10 V6 V5 59.84(4) . .
O11 V2 O6 107.96(19) . .
O11 V2 O9 98.23(17) . .
O6 V2 O9 98.28(16) . .
O11 V2 O3 95.80(16) . .
O6 V2 O3 96.04(16) . .
O9 V2 O3 155.77(16) . .
O11 V2 O1 164.29(17) . .
O6 V2 O1 87.56(17) . .
O9 V2 O1 81.49(15) . .
O3 V2 O1 79.70(15) . .
O11 V2 O2 87.59(16) . .
O6 V2 O2 164.14(17) . .
O9 V2 O2 82.12(14) . .
O3 V2 O2 78.83(14) . .
O1 V2 O2 76.79(14) . .
O11 V2 V5 145.79(13) . .
O6 V2 V5 37.89(13) . .
O9 V2 V5 88.11(11) . .
O3 V2 V5 91.32(11) . .
O1 V2 V5 49.85(10) . .
O2 V2 V5 126.62(10) . .
O11 V2 V8 37.85(12) . .
O6 V2 V8 145.80(14) . .
O9 V2 V8 89.00(11) . .
O3 V2 V8 90.06(11) . .
O1 V2 V8 126.63(11) . .
O2 V2 V8 49.86(10) . .
V5 V2 V8 175.80(4) . .
O11 V2 V4 131.96(13) . .
O6 V2 V4 81.87(14) . .
O9 V2 V4 127.51(12) . .
O3 V2 V4 36.26(11) . .
O1 V2 V4 46.03(10) . .
O2 V2 V4 85.35(10) . .
V5 V2 V4 60.32(4) . .
V8 V2 V4 119.55(4) . .
O26 V5 O23 104.1(2) . .
O26 V5 O7 103.18(19) . .
O23 V5 O7 93.67(18) . .
O26 V5 O5 100.66(18) . .
O23 V5 O5 88.34(17) . .
O7 V5 O5 154.79(16) . .
O26 V5 O6 101.4(2) . .
O23 V5 O6 153.74(17) . .
O7 V5 O6 86.41(16) . .
O5 V5 O6 80.95(15) . .
O26 V5 O1 174.64(18) . .
O23 V5 O1 80.19(16) . .
O7 V5 O1 79.56(14) . .
O5 V5 O1 76.03(14) . .
O6 V5 O1 73.99(14) . .
O26 V5 V2 132.27(17) . .
O23 V5 V2 123.47(13) . .
O7 V5 V2 79.52(12) . .
O5 V5 V2 78.46(11) . .
O6 V5 V2 30.84(10) . .
O1 V5 V2 43.29(9) . .
O26 V5 V10 136.00(17) . .
O23 V5 V10 32.05(13) . .
O7 V5 V10 83.23(13) . .
O5 V5 V10 85.31(12) . .
O6 V5 V10 122.49(11) . .
O1 V5 V10 48.50(9) . .
V2 V5 V10 91.72(4) . .
O26 V5 V6 135.06(15) . .
O23 V5 V6 83.22(13) . .
O7 V5 V6 31.96(12) . .
O5 V5 V6 124.05(12) . .
O6 V5 V6 83.11(11) . .
O1 V5 V6 48.02(9) . .
V2 V5 V6 61.86(4) . .
V10 V5 V6 60.05(4) . .
O26 V5 V4 130.98(15) . .
O23 V5 V4 81.14(13) . .
O7 V5 V4 125.36(12) . .
O5 V5 V4 30.32(11) . .
O6 V5 V4 77.53(11) . .
O1 V5 V4 45.87(9) . .
V2 V5 V4 60.39(3) . .
V10 V5 V4 64.08(4) . .
V6 V5 V4 93.84(5) . .
O18 V8 O13 104.6(2) . .
O18 V8 O10 103.14(19) . .
O13 V8 O10 92.96(17) . .
O18 V8 O12 101.20(19) . .
O13 V8 O12 89.93(17) . .
O10 V8 O12 153.90(16) . .
O18 V8 O11 101.6(2) . .
O13 V8 O11 153.52(17) . .
O10 V8 O11 84.64(15) . .
O12 V8 O11 81.35(15) . .
O18 V8 O2 174.65(18) . .
O13 V8 O2 80.04(16) . .
O10 V8 O2 79.08(14) . .
O12 V8 O2 75.89(14) . .
O11 V8 O2 73.60(14) . .
O18 V8 V9 136.82(17) . .
O13 V8 V9 32.33(13) . .
O10 V8 V9 83.01(13) . .
O12 V8 V9 85.72(12) . .
O11 V8 V9 121.54(11) . .
O2 V8 V9 47.97(9) . .
O18 V8 V2 132.03(17) . .
O13 V8 V2 123.34(13) . .
O10 V8 V2 78.50(11) . .
O12 V8 V2 78.28(11) . .
O11 V8 V2 30.40(11) . .
O2 V8 V2 43.30(9) . .
V9 V8 V2 91.16(4) . .
O18 V8 V7 134.57(16) . .
O13 V8 V7 82.91(12) . .
O10 V8 V7 31.48(12) . .
O12 V8 V7 123.84(12) . .
O11 V8 V7 81.41(10) . .
O2 V8 V7 47.98(9) . .
V9 V8 V7 60.11(4) . .
V2 V8 V7 61.06(3) . .
O18 V8 V3 131.50(16) . .
O13 V8 V3 81.54(13) . .
O10 V8 V3 124.84(12) . .
O12 V8 V3 30.33(11) . .
O11 V8 V3 78.37(11) . .
O2 V8 V3 45.82(9) . .
V9 V8 V3 63.64(4) . .
V2 V8 V3 60.88(4) . .
V7 V8 V3 93.77(5) . .
O19 V7 O10 104.14(19) . .
O19 V7 O16 103.17(18) . .
O10 V7 O16 93.73(18) . .
O19 V7 O9 101.15(17) . .
O10 V7 O9 91.36(16) . .
O16 V7 O9 153.08(16) . .
O19 V7 O8 99.38(18) . .
O10 V7 O8 155.21(16) . .
O16 V7 O8 88.39(17) . .
O9 V7 O8 76.38(15) . .
O19 V7 O2 173.54(17) . .
O10 V7 O2 81.70(15) . .
O16 V7 O2 78.94(14) . .
O9 V7 O2 75.67(13) . .
O8 V7 O2 74.47(13) . .
O19 V7 V6 88.71(14) . .
O10 V7 V6 131.40(13) . .
O16 V7 V6 129.20(13) . .
O9 V7 V6 40.04(11) . .
O8 V7 V6 40.81(11) . .
O2 V7 V6 85.29(9) . .
O19 V7 V9 134.70(14) . .
O10 V7 V9 83.58(13) . .
O16 V7 V9 31.59(11) . .
O9 V7 V9 123.52(11) . .
O8 V7 V9 85.45(11) . .
O2 V7 V9 47.89(9) . .
V6 V7 V9 119.70(4) . .
O19 V7 V8 136.70(15) . .
O10 V7 V8 32.75(12) . .
O16 V7 V8 82.61(12) . .
O9 V7 V8 87.59(11) . .
O8 V7 V8 123.82(11) . .
O2 V7 V8 49.36(9) . .
V6 V7 V8 121.04(4) . .
V9 V7 V8 59.68(4) . .
O24 V10 O23 104.1(2) . .
O24 V10 O20 103.8(2) . .
O23 V10 O20 93.75(18) . .
O24 V10 O22 100.0(2) . .
O23 V10 O22 87.79(17) . .
O20 V10 O22 155.01(16) . .
O24 V10 O21 101.0(2) . .
O23 V10 O21 154.03(17) . .
O20 V10 O21 86.68(17) . .
O22 V10 O21 81.32(16) . .
O24 V10 O1 173.5(2) . .
O23 V10 O1 81.01(16) . .
O20 V10 O1 79.79(15) . .
O22 V10 O1 75.82(14) . .
O21 V10 O1 73.50(15) . .
O24 V10 V1 131.96(19) . .
O23 V10 V1 123.84(13) . .
O20 V10 V1 78.55(12) . .
O22 V10 V1 79.92(11) . .
O21 V10 V1 30.99(11) . .
O1 V10 V1 42.84(9) . .
O24 V10 V5 136.06(19) . .
O23 V10 V5 32.08(12) . .
O20 V10 V5 83.40(13) . .
O22 V10 V5 84.82(12) . .
O21 V10 V5 122.79(12) . .
O1 V10 V5 49.29(9) . .
V1 V10 V5 91.97(4) . .
O24 V10 V6 135.84(16) . .
O23 V10 V6 83.29(13) . .
O20 V10 V6 32.17(12) . .
O22 V10 V6 123.94(12) . .
O21 V10 V6 83.41(12) . .
O1 V10 V6 48.13(9) . .
V1 V10 V6 61.04(4) . .
V5 V10 V6 60.11(4) . .
O27 V4 O5 106.69(19) . .
O27 V4 O3 101.18(18) . .
O5 V4 O3 97.26(17) . .
O27 V4 O22 99.14(19) . .
O5 V4 O22 95.57(18) . .
O3 V4 O22 151.67(16) . .
O27 V4 O4 94.81(18) . .
O5 V4 O4 158.38(16) . .
O3 V4 O4 75.86(15) . .
O22 V4 O4 82.97(16) . .
O27 V4 O1 168.75(18) . .
O5 V4 O1 84.55(15) . .
O3 V4 O1 77.39(14) . .
O22 V4 O1 78.81(15) . .
O4 V4 O1 73.99(14) . .
O27 V4 V5 142.15(15) . .
O5 V4 V5 35.73(12) . .
O3 V4 V5 91.11(11) . .
O22 V4 V5 84.73(13) . .
O4 V4 V5 122.97(11) . .
O1 V4 V5 49.00(10) . .
O27 V4 V2 137.98(15) . .
O5 V4 V2 81.04(13) . .
O3 V4 V2 37.14(10) . .
O22 V4 V2 121.57(12) . .
O4 V4 V2 81.42(11) . .
O1 V4 V2 42.76(10) . .
V5 V4 V2 59.29(4) . .
O27 V4 V3 88.35(14) . .
O5 V4 V3 133.28(14) . .
O3 V4 V3 36.02(11) . .
O22 V4 V3 126.07(12) . .
O4 V4 V3 43.11(11) . .
O1 V4 V3 84.09(10) . .
V5 V4 V3 119.74(4) . .
V2 V4 V3 60.51(4) . .
O17 V9 O16 104.05(19) . .
O17 V9 O13 104.6(2) . .
O16 V9 O13 93.01(18) . .
O17 V9 O15 99.40(19) . .
O16 V9 O15 155.58(16) . .
O13 V9 O15 87.56(18) . .
O17 V9 O14 100.1(2) . .
O16 V9 O14 87.07(17) . .
O13 V9 O14 154.46(17) . .
O15 V9 O14 82.16(17) . .
O17 V9 O2 172.6(2) . .
O16 V9 O2 79.94(15) . .
O13 V9 O2 81.23(15) . .
O15 V9 O2 76.02(14) . .
O14 V9 O2 73.63(14) . .
O17 V9 V1 131.15(19) . .
O16 V9 V1 78.55(12) . .
O13 V9 V1 124.16(13) . .
O15 V9 V1 80.96(12) . .
O14 V9 V1 31.08(11) . .
O2 V9 V1 42.94(9) . .
O17 V9 V8 136.37(18) . .
O16 V9 V8 83.62(14) . .
O13 V9 V8 31.82(12) . .
O15 V9 V8 84.11(13) . .
O14 V9 V8 123.30(11) . .
O2 V9 V8 49.67(9) . .
V1 V9 V8 92.45(4) . .
O17 V9 V7 136.28(15) . .
O16 V9 V7 32.29(12) . .
O13 V9 V7 82.61(12) . .
O15 V9 V7 124.17(11) . .
O14 V9 V7 83.97(11) . .
O2 V9 V7 48.20(9) . .
V1 V9 V7 61.22(3) . .
V8 V9 V7 60.21(4) . .
V2 O6 V5 111.3(2) . .
V4 O3 V3 108.25(18) . .
V4 O3 V2 106.59(16) . .
V3 O3 V2 107.54(17) . .
V7 O19 Ba1 147.8(2) . 2_666
V6 O25 Ba1 146.59(19) . 2_666
V1 O8 V6 108.75(17) . .
V1 O8 V7 108.76(17) . .
V6 O8 V7 98.02(17) . .
V2 O11 V8 111.75(19) . .
V2 O9 V7 108.88(17) . .
V2 O9 V6 109.46(17) . .
V7 O9 V6 100.16(16) . .
V7 O10 V8 115.8(2) . .
V3 O15 V9 111.43(19) . .
V9 O16 V7 116.1(2) . .
V1 O14 V9 110.5(2) . .
V4 O5 V5 113.95(19) . .
V4 O27 Ba2 150.6(2) . .
V6 O20 V10 115.64(19) . .
V3 O28 Ba2 146.5(2) . .
V1 O4 V4 105.23(17) . .
V1 O4 V3 105.41(17) . .
V4 O4 V3 93.96(16) . .
V1 O1 V2 102.54(15) . .
V1 O1 V4 101.06(15) . .
V2 O1 V4 91.21(13) . .
V1 O1 V6 90.34(13) . .
V2 O1 V6 91.29(14) . .
V4 O1 V6 167.50(18) . .
V1 O1 V10 87.89(14) . .
V2 O1 V10 168.34(19) . .
V4 O1 V10 91.89(13) . .
V6 O1 V10 83.34(12) . .
V1 O1 V5 168.52(18) . .
V2 O1 V5 86.86(14) . .
V4 O1 V5 85.13(12) . .
V6 O1 V5 82.78(12) . .
V10 O1 V5 82.21(12) . .
V1 O2 V2 102.02(14) . .
V1 O2 V3 101.57(15) . .
V2 O2 V3 92.09(13) . .
V1 O2 V9 88.16(14) . .
V2 O2 V9 168.19(19) . .
V3 O2 V9 91.69(13) . .
V1 O2 V7 90.53(13) . .
V2 O2 V7 89.97(13) . .
V3 O2 V7 167.01(17) . .
V9 O2 V7 83.90(12) . .
V1 O2 V8 168.86(18) . .
V2 O2 V8 86.85(13) . .
V3 O2 V8 84.65(12) . .
V9 O2 V8 82.37(12) . .
V7 O2 V8 82.66(12) . .
V8 O13 V9 115.9(2) . .
V4 O22 V10 111.07(19) . .
V3 O12 V8 113.98(19) . .
V10 O23 V5 115.9(2) . .
V6 O7 V5 116.0(2) . .
V1 O21 V10 110.7(2) . .
O36 V11 O42 106.6(2) . .
O36 V11 O31 99.82(18) . 2_575
O42 V11 O31 98.69(18) . 2_575
O36 V11 O30 96.45(18) . .
O42 V11 O30 93.31(18) . .
O31 V11 O30 156.06(16) 2_575 .
O36 V11 O29 89.20(18) . .
O42 V11 O29 163.47(17) . .
O31 V11 O29 82.93(16) 2_575 .
O30 V11 O29 79.85(16) . .
O36 V11 O29 166.51(18) . 2_575
O42 V11 O29 86.46(17) . 2_575
O31 V11 O29 81.00(15) 2_575 2_575
O30 V11 O29 79.14(14) . 2_575
O29 V11 O29 77.51(16) . 2_575
O36 V11 V14 40.53(15) . .
O42 V11 V14 147.10(14) . .
O31 V11 V14 91.00(12) 2_575 .
O30 V11 V14 90.03(12) . .
O29 V11 V14 48.72(11) . .
O29 V11 V14 126.23(11) 2_575 .
O36 V11 V15 142.93(15) . 2_575
O42 V11 V15 36.44(14) . 2_575
O31 V11 V15 91.66(12) 2_575 2_575
O30 V11 V15 85.76(12) . 2_575
O29 V11 V15 127.36(11) . 2_575
O29 V11 V15 50.02(10) 2_575 2_575
V14 V11 V15 174.87(4) . 2_575
O36 V11 V13 86.06(15) . 2_575
O42 V11 V13 135.77(14) . 2_575
O31 V11 V13 37.10(12) 2_575 2_575
O30 V11 V13 127.96(12) . 2_575
O29 V11 V13 48.15(10) . 2_575
O29 V11 V13 86.72(10) 2_575 2_575
V14 V11 V13 59.47(4) . 2_575
V15 V11 V13 121.35(5) 2_575 2_575
O36 V11 V12 136.30(15) . 2_575
O42 V11 V12 83.20(14) . 2_575
O31 V11 V12 36.69(11) 2_575 2_575
O30 V11 V12 125.98(11) . 2_575
O29 V11 V12 88.67(11) . 2_575
O29 V11 V12 46.87(10) 2_575 2_575
V14 V11 V12 120.41(5) . 2_575
V15 V11 V12 60.45(4) 2_575 2_575
V13 V11 V12 60.99(4) 2_575 2_575
O34 V13 O33 106.5(2) . .
O34 V13 O32 101.6(2) . .
O33 V13 O32 95.6(2) . .
O34 V13 O31 100.8(2) . .
O33 V13 O31 94.14(19) . .
O32 V13 O31 151.85(17) . .
O34 V13 O30 96.52(19) . .
O33 V13 O30 156.08(17) . .
O32 V13 O30 85.71(18) . .
O31 V13 O30 74.99(16) . .
O34 V13 O29 170.69(19) . 2_575
O33 V13 O29 82.23(16) . 2_575
O32 V13 O29 80.29(16) . 2_575
O31 V13 O29 74.96(15) . 2_575
O30 V13 O29 74.44(14) . 2_575
O34 V13 V14 140.56(17) . 2_575
O33 V13 V14 34.35(13) . 2_575
O32 V13 V14 83.36(13) . 2_575
O31 V13 V14 90.05(12) . 2_575
O30 V13 V14 122.91(11) . 2_575
O29 V13 V14 48.51(9) 2_575 2_575
O34 V13 V11 135.96(18) . 2_575
O33 V13 V11 78.89(14) . 2_575
O32 V13 V11 121.72(13) . 2_575
O31 V13 V11 35.57(11) . 2_575
O30 V13 V11 80.14(11) . 2_575
O29 V13 V11 41.43(10) 2_575 2_575
V14 V13 V11 59.87(4) 2_575 2_575
O41 V12 O38 106.1(2) . .
O41 V12 O35 101.88(19) . .
O38 V12 O35 96.40(19) . .
O41 V12 O31 99.88(19) . .
O38 V12 O31 95.75(18) . .
O35 V12 O31 150.98(17) . .
O41 V12 O30 97.07(19) . .
O38 V12 O30 156.06(17) . .
O35 V12 O30 84.22(17) . .
O31 V12 O30 74.21(15) . .
O41 V12 O29 170.07(19) . .
O38 V12 O29 83.61(17) . .
O35 V12 O29 78.40(15) . .
O31 V12 O29 76.89(14) . .
O30 V12 O29 73.04(14) . .
O41 V12 V11 134.72(15) . 2_575
O38 V12 V11 80.09(14) . 2_575
O35 V12 V11 122.31(13) . 2_575
O31 V12 V11 35.37(11) . 2_575
O30 V12 V11 79.44(10) . 2_575
O29 V12 V11 43.91(9) . 2_575
O39 V15 O32 103.7(2) . 2_575
O39 V15 O37 104.4(2) . .
O32 V15 O37 91.09(19) 2_575 .
O39 V15 O38 101.7(2) . .
O32 V15 O38 153.99(18) 2_575 .
O37 V15 O38 87.77(17) . .
O39 V15 O42 102.0(2) . 2_575
O32 V15 O42 87.33(18) 2_575 2_575
O37 V15 O42 153.21(18) . 2_575
O38 V15 O42 82.21(17) . 2_575
O39 V15 O29 175.5(2) . .
O32 V15 O29 78.87(16) 2_575 .
O37 V15 O29 79.16(16) . .
O38 V15 O29 75.39(15) . .
O42 V15 O29 74.29(14) 2_575 .
O39 V15 V14 135.54(18) . .
O32 V15 V14 83.26(14) 2_575 .
O37 V15 V14 31.19(13) . .
O38 V15 V14 82.39(12) . .
O42 V15 V14 122.33(12) 2_575 .
O29 V15 V14 48.04(9) . .
O39 V15 V11 132.33(18) . 2_575
O32 V15 V11 81.96(14) 2_575 2_575
O37 V15 V11 123.02(14) . 2_575
O38 V15 V11 76.98(12) . 2_575
O42 V15 V11 30.37(11) 2_575 2_575
O29 V15 V11 43.93(9) . 2_575
V14 V15 V11 91.97(4) . 2_575
O40 V14 O37 104.8(2) . .
O40 V14 O33 102.7(2) . 2_575
O37 V14 O33 92.88(19) . 2_575
O40 V14 O35 100.0(2) . .
O37 V14 O35 92.32(18) . .
O33 V14 O35 154.60(18) 2_575 .
O40 V14 O36 99.6(2) . .
O37 V14 O36 155.57(17) . .
O33 V14 O36 82.59(18) 2_575 .
O35 V14 O36 82.44(17) . .
O40 V14 O29 171.7(2) . .
O37 V14 O29 83.12(17) . .
O33 V14 O29 79.08(16) 2_575 .
O35 V14 O29 76.89(15) . .
O36 V14 O29 72.45(14) . .
O40 V14 V13 133.87(18) . 2_575
O37 V14 V13 83.53(14) . 2_575
O33 V14 V13 31.22(12) 2_575 2_575
O35 V14 V13 125.32(13) . 2_575
O36 V14 V13 80.24(11) . 2_575
O29 V14 V13 48.44(9) . 2_575
O40 V14 V11 130.31(19) . .
O37 V14 V11 124.92(14) . .
O33 V14 V11 77.66(13) 2_575 .
O35 V14 V11 78.99(13) . .
O36 V14 V11 30.66(10) . .
O29 V14 V11 41.83(10) . .
V13 V14 V11 60.66(4) 2_575 .
O40 V14 V15 138.04(19) . .
O37 V14 V15 33.28(13) . .
O33 V14 V15 84.36(13) 2_575 .
O35 V14 V15 86.46(13) . .
O36 V14 V15 122.31(11) . .
O29 V14 V15 49.91(10) . .
V13 V14 V15 61.48(4) 2_575 .
V11 V14 V15 91.65(4) . .
V12 O41 Ba2 149.4(2) . 1_565
V13 O34 Ba2 148.6(2) . 1_565
V11 O30 V13 107.88(17) . .
V11 O30 V12 105.19(17) . .
V13 O30 V12 96.32(16) . .
V15 O32 V13 115.6(2) 2_575 .
V12 O35 V14 112.72(19) . .
V11 O31 V12 107.95(18) 2_575 .
V11 O31 V13 107.34(18) 2_575 .
V12 O31 V13 107.33(18) . .
V13 O33 V14 114.4(2) . 2_575
V12 O38 V15 116.3(2) . .
V11 O29 V11 102.49(16) . 2_575
V11 O29 V12 100.00(15) . .
V11 O29 V12 89.23(13) 2_575 .
V11 O29 V13 90.42(15) . 2_575
V11 O29 V13 96.62(14) 2_575 2_575
V12 O29 V13 166.70(19) . 2_575
V11 O29 V14 89.45(14) . .
V11 O29 V14 168.06(19) 2_575 .
V12 O29 V14 88.77(13) . .
V13 O29 V14 83.04(12) 2_575 .
V11 O29 V15 170.35(19) . .
V11 O29 V15 86.05(13) 2_575 .
V12 O29 V15 84.43(13) . .
V13 O29 V15 84.08(12) 2_575 .
V14 O29 V15 82.04(13) . .
V11 O42 V15 113.2(2) . 2_575
V11 O36 V14 108.8(2) . .
V14 O37 V15 115.5(2) . .
C46A O52 C46 35.4(11) . .
C46 N10 C47 114.3(19) . .
C46 N10 C49 118(2) . .
C47 N10 C49 126.8(9) . .
C47 C50 C51 102.1(7) . .
O52 C46 N10 122(2) . .
O52 C46 C51 128.8(13) . .
N10 C46 C51 109(2) . .
C49 C50A C47 109.1(17) . .
C46A N10A C51 122(5) . .
C46A N10A C47 121(4) . .
C51 N10A C47 115.5(17) . .
N10A C46A O52 117(5) . .
N10A C46A C49 107(4) . .
O52 C46A C49 136(2) . .
C50A C49 N10 64.6(12) . .
C50A C49 C46A 101.8(16) . .
N10 C49 C46A 39.3(10) . .
N10A C51 C46 33.3(13) . .
N10A C51 C50 70.8(16) . .
C46 C51 C50 101.1(8) . .
N10 C47 N10A 39.9(8) . .
N10 C47 C50 104.6(8) . .
N10A C47 C50 68.8(10) . .
N10 C47 C50A 57.8(11) . .
N10A C47 C50A 95.2(14) . .
C50 C47 C50A 162.2(12) . .
C69A O53 C69 28.7(7) . .
C69A O53 Ba1 124.2(8) . 2_556
C69 O53 Ba1 121.0(5) . 2_556
C69A O53 Ba1 123.0(7) . .
C69 O53 Ba1 127.2(5) . .
Ba1 O53 Ba1 109.80(14) 2_556 .
C1 O43 Ba2 142.0(5) . 1_655
C1 N1 C5 127.0(10) . .
C1 N1 C2 114.1(11) . .
C5 N1 C2 118.7(10) . .
C1 C4 C3 98.3(10) . .
O43 C1 N1 122.9(13) . .
O43 C1 C4 122.8(10) . .
N1 C1 C4 114.3(11) . .
C2 C3 C4 108.5(10) . .
C3 C2 N1 104.6(10) . .
C6 O44 Ba1 133.2(4) . .
C6 N2 C10 124.5(5) . .
C6 N2 C7 114.2(5) . .
C10 N2 C7 121.3(5) . .
C6 C9 C8 105.0(5) . .
O44 C6 N2 125.8(6) . .
O44 C6 C9 124.2(6) . .
N2 C6 C9 110.0(5) . .
C9 C8 C7 105.9(5) . .
N2 C7 C8 104.4(5) . .
C11 O45 Ba2 133.3(4) . .
C11 N3 C15 124.8(5) . .
C11 N3 C12 114.7(5) . .
C15 N3 C12 120.4(5) . .
O45 C11 N3 124.9(6) . .
O45 C11 C14 125.4(6) . .
N3 C11 C14 109.7(6) . .
C11 C14 C13 105.0(5) . .
N3 C12 C13 104.1(5) . .
C14 C13 C12 105.9(5) . .
C16 O46 Ba1 152.7(4) . 2_666
C16 N4 C20 124.4(6) . .
C16 N4 C17 114.7(6) . .
C20 N4 C17 120.8(6) . .
N4 C17 C18 104.7(5) . .
C17 C18 C19 105.4(6) . .
C16 C19 C18 105.0(6) . .
O46 C16 N4 125.8(7) . .
O46 C16 C19 124.4(6) . .
N4 C16 C19 109.8(6) . .
C21 N5 C22 114.8(6) . .
C21 N5 C25 125.2(6) . .
C22 N5 C25 120.0(6) . .
N5 C22 C23 103.1(7) . .
C24 C23 C22 107.5(9) . .
C21 C24 C23 105.0(8) . .
O47 C21 N5 124.4(7) . .
O47 C21 C24 126.1(7) . .
N5 C21 C24 109.5(7) . .
C26 N6 C30 124.1(5) . .
C26 N6 C27 113.0(5) . .
C30 N6 C27 122.5(5) . .
O48 C26 N6 123.5(6) . .
O48 C26 C29 127.1(6) . .
N6 C26 C29 109.4(5) . .
C27 C28 C29 104.3(5) . .
C26 C29 C28 105.5(5) . .
C61 O51 Ba1 123.3(4) . 2_656
C31 N7 C32 113.7(6) . .
C31 N7 C35 124.5(7) . .
C32 N7 C35 121.4(7) . .
N7 C32 C33 104.2(6) . .
O49 C31 N7 124.2(7) . .
O49 C31 C34 126.5(6) . .
N7 C31 C34 109.2(6) . .
C32 C33 C34 102.7(6) . .
C31 C34 C33 105.7(6) . .
C36 O50 Ba2 128.5(4) . .
C36 N8 C40 124.0(6) . .
C36 N8 C37 114.1(6) . .
C40 N8 C37 121.4(6) . .
O50 C36 N8 125.4(7) . .
O50 C36 C39 126.7(7) . .
N8 C36 C39 107.9(6) . .
C36 C39 C38 104.9(6) . .
C39 C38 C37 103.2(6) . .
N8 C37 C38 102.2(6) . .
O46 Ba1 O44 147.68(13) 2_666 .
O46 Ba1 O53 73.71(13) 2_666 2_556
O44 Ba1 O53 137.92(12) . 2_556
O46 Ba1 O53 143.72(12) 2_666 .
O44 Ba1 O53 68.55(12) . .
O53 Ba1 O53 70.20(14) 2_556 .
O46 Ba1 O54 98.91(14) 2_666 .
O44 Ba1 O54 96.45(14) . .
O53 Ba1 O54 76.20(12) 2_556 .
O53 Ba1 O54 69.12(12) . .
O46 Ba1 O51 87.25(15) 2_666 2_656
O44 Ba1 O51 94.61(14) . 2_656
O53 Ba1 O51 75.42(12) 2_556 2_656
O53 Ba1 O51 87.30(12) . 2_656
O54 Ba1 O51 147.90(12) . 2_656
O46 Ba1 O19 77.60(13) 2_666 2_666
O44 Ba1 O19 77.47(12) . 2_666
O53 Ba1 O19 138.62(11) 2_556 2_666
O53 Ba1 O19 129.75(12) . 2_666
O54 Ba1 O19 79.54(11) . 2_666
O51 Ba1 O19 132.38(11) 2_656 2_666
O46 Ba1 O25 78.61(13) 2_666 2_666
O44 Ba1 O25 71.98(12) . 2_666
O53 Ba1 O25 135.81(12) 2_556 2_666
O53 Ba1 O25 131.88(11) . 2_666
O54 Ba1 O25 142.65(11) . 2_666
O51 Ba1 O25 69.44(11) 2_656 2_666
O19 Ba1 O25 63.43(11) 2_666 2_666
O46 Ba1 Ba1 108.92(9) 2_666 2_556
O44 Ba1 Ba1 103.13(9) . 2_556
O53 Ba1 Ba1 35.28(8) 2_556 2_556
O53 Ba1 Ba1 34.93(8) . 2_556
O54 Ba1 Ba1 68.66(9) . 2_556
O51 Ba1 Ba1 79.51(9) 2_656 2_556
O19 Ba1 Ba1 148.11(8) 2_666 2_556
O25 Ba1 Ba1 147.79(7) 2_666 2_556
O45 Ba2 O43 77.61(17) . 1_455
O45 Ba2 O57 140.4(2) . .
O43 Ba2 O57 133.4(2) 1_455 .
O45 Ba2 O50 85.73(14) . .
O43 Ba2 O50 148.18(19) 1_455 .
O57 Ba2 O50 75.1(2) . .
O45 Ba2 O27 76.46(12) . .
O43 Ba2 O27 73.77(15) 1_455 .
O57 Ba2 O27 88.8(3) . .
O50 Ba2 O27 128.45(12) . .
O45 Ba2 O41 75.14(13) . 1_545
O43 Ba2 O41 80.88(17) 1_455 1_545
O57 Ba2 O41 126.0(3) . 1_545
O50 Ba2 O41 68.64(13) . 1_545
O27 Ba2 O41 145.23(12) . 1_545
O45 Ba2 O34 129.19(13) . 1_545
O43 Ba2 O34 66.69(15) 1_455 1_545
O57 Ba2 O34 89.7(3) . 1_545
O50 Ba2 O34 106.06(13) . 1_545
O27 Ba2 O34 122.77(12) . 1_545
O41 Ba2 O34 64.78(12) 1_545 1_545
O45 Ba2 O55 138.02(15) . .
O43 Ba2 O55 72.4(2) 1_455 .
O57 Ba2 O55 61.1(2) . .
O50 Ba2 O55 133.71(16) . .
O27 Ba2 O55 67.50(15) . .
O41 Ba2 O55 126.46(14) 1_545 .
O34 Ba2 O55 62.19(14) 1_545 .
O45 Ba2 O28 70.71(12) . .
O43 Ba2 O28 130.79(14) 1_455 .
O57 Ba2 O28 69.9(2) . .
O50 Ba2 O28 65.49(12) . .
O27 Ba2 O28 62.98(11) . .
O41 Ba2 O28 123.71(11) 1_545 .
O34 Ba2 O28 159.15(12) 1_545 .
O55 Ba2 O28 108.72(14) . .
O51 C61 N13A 152.7(13) . .
O51 C61 N13 147.0(11) . .
N13A C61 N13 60.0(11) . .
O51 C61 C64A 110.5(12) . .
N13A C61 C64A 96.7(15) . .
N13 C61 C64A 36.8(11) . .
O51 C61 C64 113.3(9) . .
N13A C61 C64 39.6(11) . .
N13 C61 C64 99.6(11) . .
C64A C61 C64 136.0(14) . .
N13A C62 N13 51.4(10) . .
N13A C62 C63A 104.2(14) . .
N13 C62 C63A 54.0(12) . .
N13A C62 C63 53.6(11) . .
N13 C62 C63 104.0(10) . .
C63A C62 C63 157.8(12) . .
N12 C68 N12A 44.2(7) . .
N12 C68 C67 101.5(6) . .
N12A C68 C67 59.9(7) . .
N12 C68 C67A 53.8(7) . .
N12A C68 C67A 94.9(9) . .
C67 C68 C67A 154.7(8) . .
N12A C70 C67 68.3(9) . .
N12A C70 C69 38.1(7) . .
C67 C70 C69 103.8(8) . .
C67A C66 N12 63.6(9) . .
C67A C66 C69A 99.3(10) . .
N12 C66 C69A 39.2(7) . .
N6 C27 C28 103.7(5) . .
C69 N12 C66 115.2(10) . .
C69 N12 C68 115.2(10) . .
C66 N12 C68 129.1(8) . .
C70 C67 C68 105.2(8) . .
O53 C69 N12 124.2(12) . .
O53 C69 C70 128.8(9) . .
N12 C69 C70 107.0(11) . .
C66 C67A C68 111.0(11) . .
C69A N12A C70 114.5(15) . .
C69A N12A C68 121.3(14) . .
C70 N12A C68 124.1(13) . .
O53 C69A N12A 127.8(17) . .
O53 C69A C66 127.0(12) . .
N12A C69A C66 105.0(14) . .
C61 N13 C62 121.9(13) . .
C61 N13 C65 109.5(13) . .
C62 N13 C65 127.3(14) . .
C64 C63 C62 104.3(14) . .
C63 C64 C61 104.9(15) . .
C61 N13A C62 125.6(18) . .
C61 N13A C65A 107(2) . .
C62 N13A C65A 127(2) . .
C64A C63A C62 100.2(18) . .
C63A C64A C61 111.1(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V3 O28 1.611(4) .
V3 O12 1.713(4) .
V3 O3 1.931(4) .
V3 O15 1.946(4) .
V3 O4 2.136(4) .
V3 O2 2.232(4) .
V3 V8 3.0989(15) .
V3 V4 3.1187(15) .
V1 O14 1.687(4) .
V1 O21 1.687(4) .
V1 O8 1.838(4) .
V1 O4 2.071(4) .
V1 O1 2.085(4) .
V1 O2 2.086(4) .
V1 V9 3.0602(15) .
V1 V10 3.0645(15) .
V6 O25 1.614(4) .
V6 O7 1.815(4) .
V6 O20 1.819(4) .
V6 O9 1.980(4) .
V6 O8 2.000(4) .
V6 O1 2.310(4) .
V6 V7 3.0298(14) .
V6 V10 3.0808(15) .
V6 V5 3.0824(15) .
V2 O11 1.685(4) .
V2 O6 1.690(4) .
V2 O9 1.894(3) .
V2 O3 1.958(4) .
V2 O1 2.110(4) .
V2 O2 2.124(4) .
V2 V5 3.0725(14) .
V2 V8 3.0929(14) .
V2 V4 3.1071(15) .
V5 O26 1.605(4) .
V5 O23 1.815(4) .
V5 O7 1.821(4) .
V5 O5 1.984(4) .
V5 O6 2.025(4) .
V5 O1 2.352(4) .
V5 V10 3.0741(17) .
V5 V4 3.1050(17) .
V8 O18 1.589(4) .
V8 O13 1.804(4) .
V8 O10 1.859(4) .
V8 O12 1.979(4) .
V8 O11 2.043(4) .
V8 O2 2.368(4) .
V8 V9 3.0788(17) .
V8 V7 3.0951(17) .
V7 O19 1.607(4) .
V7 O10 1.795(4) .
V7 O16 1.840(4) .
V7 O9 1.970(4) .
V7 O8 2.014(4) .
V7 O2 2.318(4) .
V7 V9 3.0921(16) .
V10 O24 1.594(4) .
V10 O23 1.813(4) .
V10 O20 1.821(4) .
V10 O22 2.012(4) .
V10 O21 2.031(4) .
V10 O1 2.324(4) .
V4 O27 1.612(4) .
V4 O5 1.715(4) .
V4 O3 1.918(4) .
V4 O22 1.964(4) .
V4 O4 2.129(4) .
V4 O1 2.237(4) .
V9 O17 1.599(4) .
V9 O16 1.804(4) .
V9 O13 1.830(4) .
V9 O15 1.996(4) .
V9 O14 2.030(4) .
V9 O2 2.307(4) .
O19 Ba1 2.806(4) 2_666
O25 Ba1 2.826(4) 2_666
O27 Ba2 2.831(4) .
O28 Ba2 2.959(4) .
V11 O36 1.657(4) .
V11 O42 1.703(4) .
V11 O31 1.889(4) 2_575
V11 O30 2.032(4) .
V11 O29 2.052(4) .
V11 O29 2.153(4) 2_575
V11 V14 3.0759(18) .
V11 V15 3.0963(18) 2_575
V11 V13 3.1002(18) 2_575
V11 V12 3.1047(16) 2_575
V13 O34 1.611(4) .
V13 O33 1.744(4) .
V13 O32 1.867(4) .
V13 O31 1.959(4) .
V13 O30 2.092(4) .
V13 O29 2.309(4) 2_575
V13 V14 3.0634(16) 2_575
V13 V11 3.1002(18) 2_575
V12 O41 1.612(4) .
V12 O38 1.702(4) .
V12 O35 1.913(4) .
V12 O31 1.950(4) .
V12 O30 2.134(4) .
V12 O29 2.266(4) .
V12 V11 3.1047(15) 2_575
V15 O39 1.594(4) .
V15 O32 1.844(4) 2_575
V15 O37 1.872(4) .
V15 O38 1.970(4) .
V15 O42 2.001(4) 2_575
V15 O29 2.378(4) .
V15 V14 3.0786(17) .
V15 V11 3.0963(18) 2_575
V14 O40 1.587(4) .
V14 O37 1.767(4) .
V14 O33 1.898(4) 2_575
V14 O35 1.933(4) .
V14 O36 2.112(4) .
V14 O29 2.312(4) .
V14 V13 3.0633(16) 2_575
O41 Ba2 2.840(4) 1_565
O34 Ba2 2.865(4) 1_565
O32 V15 1.844(4) 2_575
O31 V11 1.889(4) 2_575
O33 V14 1.898(4) 2_575
O29 V11 2.153(4) 2_575
O29 V13 2.309(4) 2_575
O42 V15 2.001(4) 2_575
O52 C46A 1.25(4) .
O52 C46 1.28(2) .
N10 C46 1.34(2) .
N10 C47 1.397(17) .
N10 C49 1.419(16) .
C50 C47 1.543(13) .
C50 C51 1.571(12) .
C46 C51 1.55(2) .
C50A C49 1.40(3) .
C50A C47 1.68(3) .
N10A C46A 1.24(3) .
N10A C51 1.37(3) .
N10A C47 1.49(4) .
C46A C49 1.67(5) .
O53 C69A 1.241(18) .
O53 C69 1.272(16) .
O53 Ba1 2.724(4) 2_556
O53 Ba1 2.748(4) .
O43 C1 1.244(11) .
O43 Ba2 2.704(6) 1_655
N1 C1 1.257(12) .
N1 C5 1.378(12) .
N1 C2 1.503(11) .
C4 C1 1.565(15) .
C4 C3 1.618(17) .
C3 C2 1.481(16) .
O44 C6 1.248(7) .
O44 Ba1 2.656(4) .
N2 C6 1.309(8) .
N2 C10 1.454(8) .
N2 C7 1.468(7) .
C9 C6 1.507(8) .
C9 C8 1.521(8) .
C8 C7 1.522(9) .
O45 C11 1.246(7) .
O45 Ba2 2.638(5) .
N3 C11 1.318(7) .
N3 C15 1.451(8) .
N3 C12 1.467(7) .
C11 C14 1.506(9) .
C14 C13 1.529(9) .
C12 C13 1.532(9) .
O46 C16 1.248(7) .
O46 Ba1 2.646(4) 2_666
N4 C16 1.292(8) .
N4 C20 1.434(9) .
N4 C17 1.472(8) .
C17 C18 1.498(10) .
C18 C19 1.539(9) .
C19 C16 1.497(10) .
O47 C21 1.229(8) .
N5 C21 1.312(8) .
N5 C22 1.448(10) .
N5 C25 1.457(10) .
C22 C23 1.509(14) .
C23 C24 1.487(14) .
C24 C21 1.486(11) .
O48 C26 1.247(7) .
N6 C26 1.337(7) .
N6 C30 1.451(8) .
N6 C27 1.462(7) .
C26 C29 1.470(9) .
C28 C27 1.516(9) .
C28 C29 1.522(9) .
O51 C61 1.187(8) .
O51 Ba1 2.772(4) 2_656
O49 C31 1.250(8) .
N7 C31 1.323(8) .
N7 C32 1.442(9) .
N7 C35 1.444(10) .
C32 C33 1.524(11) .
C31 C34 1.464(10) .
C33 C34 1.531(10) .
O50 C36 1.246(8) .
O50 Ba2 2.798(5) .
N8 C36 1.318(9) .
N8 C40 1.446(8) .
N8 C37 1.471(9) .
C36 C39 1.492(10) .
C39 C38 1.513(11) .
C38 C37 1.521(10) .
O54 Ba1 2.760(4) .
O55 Ba2 2.916(6) .
O57 Ba2 2.758(7) .
Ba1 O46 2.646(4) 2_666
Ba1 O53 2.724(4) 2_556
Ba1 O51 2.772(4) 2_656
Ba1 O19 2.806(4) 2_666
Ba1 O25 2.826(4) 2_666
Ba1 Ba1 4.476(2) 2_556
Ba2 O43 2.704(6) 1_455
Ba2 O41 2.840(4) 1_545
Ba2 O34 2.865(4) 1_545
C61 N13A 1.217(14) .
C61 N13 1.220(13) .
C61 C64A 1.562(18) .
C61 C64 1.70(2) .
C62 N13A 1.386(15) .
C62 N13 1.426(14) .
C62 C63A 1.470(18) .
C62 C63 1.483(14) .
C68 N12 1.410(10) .
C68 N12A 1.429(16) .
C68 C67 1.644(13) .
C68 C67A 1.688(19) .
C70 N12A 1.331(16) .
C70 C67 1.422(13) .
C70 C69 1.604(14) .
C66 C67A 1.34(2) .
C66 N12 1.360(10) .
C66 C69A 1.719(19) .
N12 C69 1.356(13) .
N12A C69A 1.27(2) .
N13 C65 1.49(2) .
C63 C64 1.443(18) .
N13A C65A 1.57(4) .
C63A C64A 1.463(19) .
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 0.500 0.633 0.000 429 50 ' '
