#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011275
loop_
_publ_author_name
'Yamamoto, Emi'
'Kubo, Kanji'
'Kato, Nobuo'
'Mori, Akira'
_publ_section_title
Bis[μ-2-(1,4,7,10-tetraoxa-13-azacyclopentadeca-13-yl)cyclohepta-2,4,6-trien-1-one]bis[bis(thiocyanato)barium(II)]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e329
_journal_page_last               e330
_journal_paper_doi               10.1107/S0108270100009653
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ba2 (N C S)4 (C17 H25 N O5)2]'
_chemical_formula_sum            'C19 H25 Ba N3 O5 S2'
_chemical_formula_weight         576.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.697(5)
_cell_angle_beta                 106.143(5)
_cell_angle_gamma                106.720(5)
_cell_formula_units_Z            2
_cell_length_a                   11.668(5)
_cell_length_b                   12.445(5)
_cell_length_c                   8.918(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.11
_cell_measurement_theta_min      10.71
_cell_volume                     1163.8(9)
_computing_cell_refinement       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       ' CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        ' MolEN (Fair, 1990)'
_computing_molecular_graphics    'Xtal_GX (Hall & du Boulay, 1995)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .000
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius FR590'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .0305
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5850
_diffrn_reflns_theta_full        .50
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  .643
_exptl_absorpt_correction_T_min  .570
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via ψ scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .23
_refine_diff_density_max         .668
_refine_diff_density_min         -.525
_refine_ls_extinction_coef       .0092(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          .035
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0219P)²+1.0237P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .070
_reflns_number_gt                4973
_reflns_number_total             5597
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0361.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2011275
_cod_database_fobs_code          2011275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ba1 .958569(15) -.197204(14) .42676(2) .03188(7) Uani d . 1 . . Ba
N1 .6842(2) -.2092(2) .2528(3) .0392(5) Uani d . 1 . . N
N2 .8317(4) -.2901(4) .6257(4) .0704(10) Uani d . 1 . . N
N3 1.1699(3) -.1827(3) .6796(4) .0685(10) Uani d . 1 . . N
O1 .7643(2) -.41122(18) .2474(3) .0485(5) Uani d . 1 . . O
O2 1.0118(3) -.4043(2) .3731(3) .0555(6) Uani d . 1 . . O
O3 1.0708(2) -.2465(2) .1917(3) .0516(6) Uani d . 1 . . O
O4 .8985(2) -.1263(3) .1362(3) .0561(6) Uani d . 1 . . O
O5 .85073(19) -.03251(18) .4955(3) .0404(5) Uani d . 1 . . O
S1 .66979(13) -.43922(10) .74368(18) .0853(4) Uani d . 1 . . S
S2 1.34209(10) -.18728(11) .96152(12) .0638(3) Uani d . 1 . . S
C1 .7933(4) -.5076(3) .3017(5) .0613(10) Uani d . 1 . . C
H1A .7257 -.5785 .2419 .074 Uiso calc R 1 . . H
H1B .8017 -.5012 .4140 .074 Uiso calc R 1 . . H
C2 .9139(4) -.5083(3) .2774(6) .0644(11) Uani d . 1 . . C
H2A .9342 -.5743 .3091 .077 Uiso calc R 1 . . H
H2B .9063 -.5126 .1656 .077 Uiso calc R 1 . . H
C3 1.1269(4) -.3809(4) .3368(6) .0694(12) Uani d . 1 . . C
H3A 1.1497 -.4499 .3294 .083 Uiso calc R 1 . . H
H3B 1.1942 -.3223 .4226 .083 Uiso calc R 1 . . H
C4 1.1148(5) -.3416(4) .1848(6) .0714(12) Uani d . 1 . . C
H4A 1.1963 -.3192 .1680 .086 Uiso calc R 1 . . H
H4B 1.0556 -.4035 .0964 .086 Uiso calc R 1 . . H
C5 1.0129(5) -.2332(6) .0352(5) .0850(16) Uani d . 1 . . C
H5A 1.0710 -.2288 -.0251 .102 Uiso calc R 1 . . H
H5B .9375 -.2994 -.0194 .102 Uiso calc R 1 . . H
C6 .9802(5) -.1335(5) .0427(6) .0870(17) Uani d . 1 . . C
H6A .9387 -.1282 -.0653 .104 Uiso calc R 1 . . H
H6B 1.0575 -.0677 .0870 .104 Uiso calc R 1 . . H
C7 .7745(3) -.1334(3) .0460(4) .0537(9) Uani d . 1 . . C
H7A .7327 -.2069 -.0290 .064 Uiso calc R 1 . . H
H7B .7792 -.0733 -.0145 .064 Uiso calc R 1 . . H
C8 .6992(3) -.1209(3) .1544(4) .0468(7) Uani d . 1 . . C
H8A .7400 -.0456 .2253 .056 Uiso calc R 1 . . H
H8B .6157 -.1241 .0899 .056 Uiso calc R 1 . . H
C9 .6101(3) -.3250(3) .1517(4) .0504(8) Uani d . 1 . . C
H9A .6289 -.3302 .0523 .060 Uiso calc R 1 . . H
H9B .5206 -.3355 .1259 .060 Uiso calc R 1 . . H
C10 .6364(3) -.4200(3) .2289(4) .0502(8) Uani d . 1 . . C
H10A .6241 -.4131 .3323 .060 Uiso calc R 1 . . H
H10B .5793 -.4939 .1627 .060 Uiso calc R 1 . . H
C11 .7390(3) -.0687(3) .4968(4) .0388(6) Uani d . 1 . . C
C12 .6481(3) -.1753(3) .3845(4) .0395(6) Uani d . 1 . . C
C13 .5436(3) -.2441(3) .4123(5) .0563(9) Uani d . 1 . . C
H13 .4986 -.3115 .3349 .068 Uiso calc R 1 . . H
C14 .4926(4) -.2315(4) .5357(6) .0709(12) Uani d . 1 . . C
H14 .4322 -.2974 .5408 .085 Uiso calc R 1 . . H
C15 .5185(4) -.1375(5) .6481(6) .0781(14) Uani d . 1 . . C
H15 .4722 -.1446 .7182 .094 Uiso calc R 1 . . H
C16 .6088(4) -.0304(5) .6684(5) .0748(13) Uani d . 1 . . C
H16 .6040 .0296 .7362 .090 Uiso calc R 1 . . H
C17 .7017(3) -.0017(4) .6039(5) .0586(10) Uani d . 1 . . C
H17 .7506 .0758 .6343 .070 Uiso calc R 1 . . H
C18 .7639(3) -.3515(3) .6745(4) .0473(7) Uani d . 1 . . C
C19 1.2409(3) -.1843(3) .7964(4) .0439(7) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Ba1 N3 . . 82.41(12) yes
N2 Ba1 O5 . . 78.26(10) yes
N3 Ba1 O5 . . 112.09(10) yes
N2 Ba1 O4 . . 137.27(10) ?
N3 Ba1 O4 . . 139.77(10) ?
O5 Ba1 O4 . . 78.18(8) ?
N2 Ba1 O2 . . 87.92(11) ?
N3 Ba1 O2 . . 72.26(10) ?
O5 Ba1 O2 . . 164.57(7) ?
O4 Ba1 O2 . . 108.47(8) ?
N2 Ba1 O3 . . 144.62(11) ?
N3 Ba1 O3 . . 93.03(11) ?
O5 Ba1 O3 . . 134.57(7) ?
O4 Ba1 O3 . . 59.38(8) yes
O2 Ba1 O3 . . 57.58(8) yes
N2 Ba1 O1 . . 71.66(10) ?
N3 Ba1 O1 . . 123.40(9) ?
O5 Ba1 O1 . . 110.51(7) ?
O4 Ba1 O1 . . 84.07(8) ?
O2 Ba1 O1 . . 57.77(8) yes
O3 Ba1 O1 . . 82.20(8) yes
N2 Ba1 O5 . 2_756 125.60(10) ?
N3 Ba1 O5 . 2_756 70.08(9) ?
O5 Ba1 O5 . 2_756 70.75(7) yes
O4 Ba1 O5 . 2_756 78.01(8) ?
O2 Ba1 O5 . 2_756 123.78(7) ?
O3 Ba1 O5 . 2_756 84.43(7) ?
O1 Ba1 O5 . 2_756 161.41(7) ?
N2 Ba1 N1 . . 77.88(10) ?
N3 Ba1 N1 . . 158.17(10) ?
O5 Ba1 N1 . . 54.71(7) ?
O4 Ba1 N1 . . 59.41(7) yes
O2 Ba1 N1 . . 115.91(7) ?
O3 Ba1 N1 . . 108.48(8) ?
O1 Ba1 N1 . . 58.42(7) yes
O5 Ba1 N1 2_756 . 114.64(7) ?
N2 Ba1 Ba1 . 2_756 104.16(9) ?
N3 Ba1 Ba1 . 2_756 90.59(7) ?
O5 Ba1 Ba1 . 2_756 36.42(4) ?
O4 Ba1 Ba1 . 2_756 75.35(6) ?
O2 Ba1 Ba1 . 2_756 157.74(6) ?
O3 Ba1 Ba1 . 2_756 110.98(5) ?
O1 Ba1 Ba1 . 2_756 143.64(5) ?
O5 Ba1 Ba1 2_756 2_756 34.33(4) ?
N1 Ba1 Ba1 . 2_756 85.25(5) ?
C12 N1 C9 . . 117.2(3) ?
C12 N1 C8 . . 112.2(3) ?
C9 N1 C8 . . 111.2(3) ?
C12 N1 Ba1 . . 100.49(17) ?
C9 N1 Ba1 . . 110.04(19) ?
C8 N1 Ba1 . . 104.29(17) ?
C18 N2 Ba1 . . 162.3(3) ?
C19 N3 Ba1 . . 167.7(3) ?
C10 O1 C1 . . 111.7(3) ?
C10 O1 Ba1 . . 117.30(18) ?
C1 O1 Ba1 . . 111.4(2) ?
C3 O2 C2 . . 114.3(3) ?
C3 O2 Ba1 . . 109.3(2) ?
C2 O2 Ba1 . . 120.8(2) ?
C4 O3 C5 . . 110.7(4) ?
C4 O3 Ba1 . . 121.0(2) ?
C5 O3 Ba1 . . 116.5(2) ?
C7 O4 C6 . . 114.7(3) ?
C7 O4 Ba1 . . 124.0(2) ?
C6 O4 Ba1 . . 115.4(2) ?
C11 O5 Ba1 . . 116.94(19) ?
C11 O5 Ba1 . 2_756 133.65(19) ?
Ba1 O5 Ba1 . 2_756 109.25(7) ?
O1 C1 C2 . . 108.3(3) ?
O2 C2 C1 . . 108.0(3) ?
O2 C3 C4 . . 111.5(4) ?
O3 C4 C3 . . 108.9(3) ?
C6 C5 O3 . . 110.4(4) ?
C5 C6 O4 . . 115.4(4) ?
O4 C7 C8 . . 110.4(3) ?
N1 C8 C7 . . 114.7(3) ?
N1 C9 C10 . . 113.5(3) ?
O1 C10 C9 . . 107.8(3) ?
O5 C11 C17 . . 118.4(3) ?
O5 C11 C12 . . 119.9(3) ?
C17 C11 C12 . . 121.6(3) ?
C13 C12 N1 . . 121.6(3) ?
C13 C12 C11 . . 123.6(3) ?
N1 C12 C11 . . 114.4(3) ?
C12 C13 C14 . . 132.0(4) ?
C15 C14 C13 . . 129.3(4) ?
C14 C15 C16 . . 125.7(4) ?
C17 C16 C15 . . 129.3(4) ?
C16 C17 C11 . . 131.6(4) ?
N2 C18 S1 . . 179.2(4) yes
N3 C19 S2 . . 179.6(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ba1 N2 . 2.762(3) yes
Ba1 N3 . 2.784(3) yes
Ba1 O5 . 2.789(2) yes
Ba1 O4 . 2.804(3) yes
Ba1 O2 . 2.838(3) yes
Ba1 O3 . 2.858(3) yes
Ba1 O1 . 2.882(2) yes
Ba1 O5 2_756 2.937(2) yes
Ba1 N1 . 3.096(3) yes
Ba1 Ba1 2_756 4.6697(19) yes
N1 C12 . 1.413(4) yes
N1 C9 . 1.478(4) ?
N1 C8 . 1.487(4) ?
N2 C18 . 1.149(5) yes
N3 C19 . 1.144(5) yes
O1 C10 . 1.425(4) ?
O1 C1 . 1.437(4) ?
O2 C3 . 1.426(5) ?
O2 C2 . 1.434(5) ?
O3 C4 . 1.422(5) ?
O3 C5 . 1.423(5) ?
O4 C7 . 1.418(4) ?
O4 C6 . 1.444(5) ?
O5 C11 . 1.255(4) yes
O5 Ba1 2_756 2.937(2) ?
S1 C18 . 1.619(4) yes
S2 C19 . 1.623(4) yes
C1 C2 . 1.485(6) ?
C3 C4 . 1.478(7) ?
C5 C6 . 1.398(7) ?
C7 C8 . 1.498(5) ?
C9 C10 . 1.500(5) ?
C11 C17 . 1.433(5) yes
C11 C12 . 1.475(4) yes
C12 C13 . 1.378(4) yes
C13 C14 . 1.403(6) yes
C14 C15 . 1.349(7) yes
C15 C16 . 1.396(7) yes
C16 C17 . 1.343(6) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Ba1 N1 C12 . . 40.08(19) ?
N3 Ba1 N1 C12 . . 14.1(3) ?
O5 Ba1 N1 C12 . . -44.00(17) ?
O4 Ba1 N1 C12 . . -141.3(2) ?
O2 Ba1 N1 C12 . . 121.71(17) ?
O3 Ba1 N1 C12 . . -176.07(17) ?
O1 Ba1 N1 C12 . . 115.86(19) ?
O5 Ba1 N1 C12 2_756 . -83.74(18) ?
Ba1 Ba1 N1 C12 2_756 . -65.51(17) ?
N2 Ba1 N1 C9 . . -84.1(2) ?
N3 Ba1 N1 C9 . . -110.1(3) ?
O5 Ba1 N1 C9 . . -168.2(2) ?
O4 Ba1 N1 C9 . . 94.5(2) ?
O2 Ba1 N1 C9 . . -2.5(2) ?
O3 Ba1 N1 C9 . . 59.7(2) ?
O1 Ba1 N1 C9 . . -8.4(2) ?
O5 Ba1 N1 C9 2_756 . 152.0(2) ?
Ba1 Ba1 N1 C9 2_756 . 170.3(2) ?
N2 Ba1 N1 C8 . . 156.5(2) ?
N3 Ba1 N1 C8 . . 130.5(3) ?
O5 Ba1 N1 C8 . . 72.38(19) ?
O4 Ba1 N1 C8 . . -24.91(19) ?
O2 Ba1 N1 C8 . . -121.91(19) ?
O3 Ba1 N1 C8 . . -59.7(2) ?
O1 Ba1 N1 C8 . . -127.8(2) ?
O5 Ba1 N1 C8 2_756 . 32.6(2) ?
Ba1 Ba1 N1 C8 2_756 . 50.87(19) ?
N3 Ba1 N2 C18 . . -123.9(11) ?
O5 Ba1 N2 C18 . . 121.6(11) ?
O4 Ba1 N2 C18 . . 63.9(12) ?
O2 Ba1 N2 C18 . . -51.5(11) ?
O3 Ba1 N2 C18 . . -39.3(12) ?
O1 Ba1 N2 C18 . . 5.1(11) ?
O5 Ba1 N2 C18 2_756 . 177.4(11) ?
N1 Ba1 N2 C18 . . 65.6(11) ?
Ba1 Ba1 N2 C18 2_756 . 147.5(11) ?
N2 Ba1 N3 C19 . . -2.9(15) ?
O5 Ba1 N3 C19 . . 71.1(15) ?
O4 Ba1 N3 C19 . . 169.0(14) ?
O2 Ba1 N3 C19 . . -93.1(15) ?
O3 Ba1 N3 C19 . . -147.6(15) ?
O1 Ba1 N3 C19 . . -65.0(15) ?
O5 Ba1 N3 C19 2_756 . 129.4(15) ?
N1 Ba1 N3 C19 . . 22.7(16) ?
Ba1 Ba1 N3 C19 2_756 . 101.3(15) ?
N2 Ba1 O1 C10 . . 61.2(2) ?
N3 Ba1 O1 C10 . . 128.5(2) ?
O5 Ba1 O1 C10 . . -8.2(2) ?
O4 Ba1 O1 C10 . . -83.2(2) ?
O2 Ba1 O1 C10 . . 160.6(2) ?
O3 Ba1 O1 C10 . . -143.0(2) ?
O5 Ba1 O1 C10 2_756 . -98.6(3) ?
N1 Ba1 O1 C10 . . -25.6(2) ?
Ba1 Ba1 O1 C10 2_756 . -27.9(3) ?
N2 Ba1 O1 C1 . . -69.4(2) ?
N3 Ba1 O1 C1 . . -2.0(3) ?
O5 Ba1 O1 C1 . . -138.7(2) ?
O4 Ba1 O1 C1 . . 146.3(2) ?
O2 Ba1 O1 C1 . . 30.1(2) ?
O3 Ba1 O1 C1 . . 86.5(2) ?
O5 Ba1 O1 C1 2_756 . 130.9(3) ?
N1 Ba1 O1 C1 . . -156.1(2) ?
Ba1 Ba1 O1 C1 2_756 . -158.5(2) ?
N2 Ba1 O2 C3 . . -151.9(3) ?
N3 Ba1 O2 C3 . . -69.2(3) ?
O5 Ba1 O2 C3 . . -178.1(3) ?
O4 Ba1 O2 C3 . . 68.4(3) ?
O3 Ba1 O2 C3 . . 36.4(3) ?
O1 Ba1 O2 C3 . . 138.6(3) ?
O5 Ba1 O2 C3 2_756 . -19.3(3) ?
N1 Ba1 O2 C3 . . 132.7(3) ?
Ba1 Ba1 O2 C3 2_756 . -28.0(4) ?
N2 Ba1 O2 C2 . . 72.3(3) ?
N3 Ba1 O2 C2 . . 155.0(3) ?
O5 Ba1 O2 C2 . . 46.0(4) ?
O4 Ba1 O2 C2 . . -67.4(3) ?
O3 Ba1 O2 C2 . . -99.4(3) ?
O1 Ba1 O2 C2 . . 2.7(3) ?
O5 Ba1 O2 C2 2_756 . -155.1(3) ?
N1 Ba1 O2 C2 . . -3.2(3) ?
Ba1 Ba1 O2 C2 2_756 . -163.8(2) ?
N2 Ba1 O3 C4 . . -24.6(4) ?
N3 Ba1 O3 C4 . . 56.5(3) ?
O5 Ba1 O3 C4 . . -177.9(3) ?
O4 Ba1 O3 C4 . . -154.5(3) ?
O2 Ba1 O3 C4 . . -10.2(3) ?
O1 Ba1 O3 C4 . . -66.8(3) ?
O5 Ba1 O3 C4 2_756 . 126.2(3) ?
N1 Ba1 O3 C4 . . -119.7(3) ?
Ba1 Ba1 O3 C4 2_756 . 148.3(3) ?
N2 Ba1 O3 C5 . . 114.9(4) ?
N3 Ba1 O3 C5 . . -164.0(3) ?
O5 Ba1 O3 C5 . . -38.5(4) ?
O4 Ba1 O3 C5 . . -15.0(3) ?
O2 Ba1 O3 C5 . . 129.3(4) ?
O1 Ba1 O3 C5 . . 72.7(3) ?
O5 Ba1 O3 C5 2_756 . -94.4(3) ?
N1 Ba1 O3 C5 . . 19.8(3) ?
Ba1 Ba1 O3 C5 2_756 . -72.2(3) ?
N2 Ba1 O4 C7 . . -.7(3) ?
N3 Ba1 O4 C7 . . -168.8(3) ?
O5 Ba1 O4 C7 . . -58.5(3) ?
O2 Ba1 O4 C7 . . 107.1(3) ?
O3 Ba1 O4 C7 . . 138.4(3) ?
O1 Ba1 O4 C7 . . 54.0(3) ?
O5 Ba1 O4 C7 2_756 . -131.0(3) ?
N1 Ba1 O4 C7 . . -2.6(3) ?
Ba1 Ba1 O4 C7 2_756 . -95.8(3) ?
N2 Ba1 O4 C6 . . -152.0(3) ?
N3 Ba1 O4 C6 . . 39.9(4) ?
O5 Ba1 O4 C6 . . 150.2(3) ?
O2 Ba1 O4 C6 . . -44.2(4) ?
O3 Ba1 O4 C6 . . -12.9(3) ?
O1 Ba1 O4 C6 . . -97.3(3) ?
O5 Ba1 O4 C6 2_756 . 77.7(3) ?
N1 Ba1 O4 C6 . . -153.9(4) ?
Ba1 Ba1 O4 C6 2_756 . 112.9(3) ?
N2 Ba1 O5 C11 . . -41.4(2) ?
N3 Ba1 O5 C11 . . -118.1(2) ?
O4 Ba1 O5 C11 . . 102.7(2) ?
O2 Ba1 O5 C11 . . -14.6(4) ?
O3 Ba1 O5 C11 . . 123.2(2) ?
O1 Ba1 O5 C11 . . 23.7(2) ?
O5 Ba1 O5 C11 2_756 . -176.0(3) ?
N1 Ba1 O5 C11 . . 42.0(2) ?
Ba1 Ba1 O5 C11 2_756 . -176.0(3) ?
N2 Ba1 O5 Ba1 . 2_756 134.62(11) ?
N3 Ba1 O5 Ba1 . 2_756 57.91(12) ?
O4 Ba1 O5 Ba1 . 2_756 -81.28(9) ?
O2 Ba1 O5 Ba1 . 2_756 161.5(2) ?
O3 Ba1 O5 Ba1 . 2_756 -60.77(12) ?
O1 Ba1 O5 Ba1 . 2_756 -160.26(7) ?
O5 Ba1 O5 Ba1 2_756 2_756 .0 ?
N1 Ba1 O5 Ba1 . 2_756 -142.02(11) ?
C10 O1 C1 C2 . . 165.4(3) ?
Ba1 O1 C1 C2 . . -61.3(4) ?
C3 O2 C2 C1 . . -167.2(3) ?
Ba1 O2 C2 C1 . . -33.4(4) ?
O1 C1 C2 O2 . . 62.0(4) yes
C2 O2 C3 C4 . . 74.1(4) ?
Ba1 O2 C3 C4 . . -64.9(4) ?
C5 O3 C4 C3 . . -158.0(4) ?
Ba1 O3 C4 C3 . . -16.4(5) ?
O2 C3 C4 O3 . . 54.0(5) yes
C4 O3 C5 C6 . . -174.6(4) ?
Ba1 O3 C5 C6 . . 42.0(5) ?
O3 C5 C6 O4 . . -56.4(6) yes
C7 O4 C6 C5 . . -111.6(5) ?
Ba1 O4 C6 C5 . . 42.4(6) ?
C6 O4 C7 C8 . . -178.0(4) ?
Ba1 O4 C7 C8 . . 30.5(4) ?
C12 N1 C8 C7 . . 161.9(3) ?
C9 N1 C8 C7 . . -64.6(4) ?
Ba1 N1 C8 C7 . . 54.0(3) ?
O4 C7 C8 N1 . . -59.8(4) yes
C12 N1 C9 C10 . . -73.4(4) ?
C8 N1 C9 C10 . . 155.6(3) ?
Ba1 N1 C9 C10 . . 40.5(3) ?
C1 O1 C10 C9 . . -172.5(3) ?
Ba1 O1 C10 C9 . . 57.1(3) ?
N1 C9 C10 O1 . . -65.7(4) yes
Ba1 O5 C11 C17 . . 148.1(3) ?
Ba1 O5 C11 C17 2_756 . -26.7(5) ?
Ba1 O5 C11 C12 . . -34.6(4) ?
Ba1 O5 C11 C12 2_756 . 150.6(2) ?
C9 N1 C12 C13 . . -3.8(5) ?
C8 N1 C12 C13 . . 126.8(3) ?
Ba1 N1 C12 C13 . . -122.9(3) ?
C9 N1 C12 C11 . . 169.4(3) ?
C8 N1 C12 C11 . . -60.1(3) ?
Ba1 N1 C12 C11 . . 50.2(3) ?
O5 C11 C12 C13 . . 154.8(3) ?
C17 C11 C12 C13 . . -28.0(5) ?
O5 C11 C12 N1 . . -18.1(4) ?
C17 C11 C12 N1 . . 159.0(3) ?
N1 C12 C13 C14 . . 177.2(4) ?
C11 C12 C13 C14 . . 4.7(7) ?
C12 C13 C14 C15 . . 13.7(9) ?
C13 C14 C15 C16 . . -2.7(9) ?
C14 C15 C16 C17 . . -12.5(9) ?
C15 C16 C17 C11 . . -.4(9) ?
O5 C11 C17 C16 . . -156.4(5) ?
C12 C11 C17 C16 . . 26.4(7) ?
Ba1 N2 C18 S1 . . 8E1(3) ?
Ba1 N3 C19 S2 . . 12E1(7) ?
