#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/24/2012449.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_2012449
loop_
_publ_author_name
'Usman, Anwar'
'Chantrapromma, Suchada'
'Fun, Hoong-Kun'
_publ_section_title
;
 Barium(II)--2,4-dinitrophenolate--18-crown-6 at 183K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m45
_journal_page_last               m47
_journal_paper_doi               10.1107/S0108270101018339
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C24 H30 Ba N4 O16'
_chemical_formula_sum            'C24 H30 Ba N4 O16'
_chemical_formula_weight         767.86
_chemical_name_systematic
;
Barium(II)-2,4-dinitrophenolate-18-Crown-6
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.9210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.2679(3)
_cell_length_b                   15.0351(7)
_cell_length_c                   13.3607(6)
_cell_measurement_reflns_used    7844
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.04
_cell_volume                     1459.15(11)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .968
_diffrn_measured_fraction_theta_max .968
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       'ω scans'
_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  .0705
_diffrn_reflns_av_sigmaI/netI    .0771
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7712
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  .8457
_exptl_absorpt_correction_T_min  .5689
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_refine_diff_density_max         1.141
_refine_diff_density_min         -1.318
_refine_ls_extinction_coef       .0063(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .0440
_refine_ls_R_factor_gt           .0381
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1035
_refine_ls_wR_factor_ref         .1206
_reflns_number_gt                2043
_reflns_number_total             2486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sk1500.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1459.10(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012449
_cod_database_fobs_code          2012449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 .0000 .0000 .0000 .0125(2) Uani d S 1 . . Ba
N1 .1218(5) .1190(2) -.2599(3) .0187(8) Uani d . 1 . . N
N2 .2752(6) -.0140(3) -.5750(3) .0209(9) Uani d . 1 . . N
O1 .2488(4) -.13670(17) .0500(2) .0178(6) Uani d . 1 . . O
O2 .2993(4) .0331(2) .1235(2) .0213(7) Uani d . 1 . . O
O3 .0967(4) .17951(18) .05062(19) .0153(6) Uani d . 1 . . O
O4 .1438(4) -.0586(2) -.1707(2) .0229(7) Uani d . 1 . . O
O5 .1170(5) .1179(2) -.1670(2) .0364(9) Uani d . 1 . . O
O6 .0961(5) .18845(19) -.3068(2) .0345(8) Uani d . 1 . . O
O7 .2742(6) .0609(2) -.6084(3) .0365(9) Uani d . 1 . . O
O8 .3094(6) -.0809(2) -.6224(3) .0383(9) Uani d . 1 . . O
C1 .1755(6) -.2250(3) .0438(3) .0206(9) Uani d . 1 . . C
H1A .0981 -.2363 .0992 .025 Uiso d R 1 . . H
H1B .2739 -.2676 .0459 .025 Uiso d R 1 . . H
C2 .3516(7) -.1227(3) .1399(4) .0236(10) Uani d . 1 . . C
H2A .4438 -.1680 .1488 .028 Uiso d R 1 . . H
H2B .2700 -.1263 .1948 .028 Uiso d R 1 . . H
C3 .4383(6) -.0323(3) .1399(3) .0225(10) Uani d . 1 . . C
H3A .5030 -.0216 .2026 .027 Uiso d R 1 . . H
H3B .5251 -.0296 .0874 .027 Uiso d R 1 . . H
C4 .3663(7) .1225(3) .1351(4) .0234(10) Uani d . 1 . . C
H4A .4395 .1385 .0785 .028 Uiso calc R 1 . . H
H4B .4436 .1270 .1955 .028 Uiso calc R 1 . . H
C5 .2060(6) .1840(3) .1415(3) .0223(10) Uani d . 1 . . C
H5A .1325 .1670 .1968 .027 Uiso d R 1 . . H
H5B .2481 .2438 .1524 .027 Uiso d R 1 . . H
C6 -.0655(6) .2336(3) .0540(3) .0168(9) Uani d . 1 . . C
H6A -.0311 .2946 .0646 .020 Uiso d R 1 . . H
H6B -.1388 .2151 .1087 .020 Uiso d R 1 . . H
C7 .1684(5) -.0467(3) -.2621(3) .0141(9) Uani d . 1 . . C
C8 .2086(6) -.1204(3) -.3275(3) .0203(9) Uani d . 1 . . C
H8A .2110 -.1792 -.2994 .024 Uiso d R 1 . . H
C9 .2418(6) -.1110(3) -.4267(3) .0211(9) Uani d . 1 . . C
H9A .2708 -.1619 -.4665 .025 Uiso d R 1 . . H
C10 .2354(6) -.0256(3) -.4697(3) .0164(9) Uani d . 1 . . C
C11 .1942(5) .0477(3) -.4137(3) .0163(9) Uani d . 1 . . C
H11A .1889 .1054 -.4444 .020 Uiso d R 1 . . H
C12 .1607(5) .0391(3) -.3133(3) .0158(9) 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'
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
O4 Ba1 O4 . 3 180.00(17) ?
O4 Ba1 O2 . 3 75.65(9) ?
O4 Ba1 O2 3 3 104.35(9) ?
O4 Ba1 O2 . . 104.35(9) yes
O4 Ba1 O2 3 . 75.65(9) ?
O2 Ba1 O2 3 . 180.00(11) ?
O4 Ba1 O1 . . 72.30(8) yes
O4 Ba1 O1 3 . 107.70(8) ?
O2 Ba1 O1 3 . 120.31(9) ?
O2 Ba1 O1 . . 59.69(9) yes
O4 Ba1 O1 . 3 107.70(8) ?
O4 Ba1 O1 3 3 72.30(8) ?
O2 Ba1 O1 3 3 59.69(9) ?
O2 Ba1 O1 . 3 120.31(9) ?
O1 Ba1 O1 . 3 180.00(7) ?
O4 Ba1 O3 . 3 65.81(8) ?
O4 Ba1 O3 3 3 114.19(8) ?
O2 Ba1 O3 3 3 60.10(8) ?
O2 Ba1 O3 . 3 119.90(8) ?
O1 Ba1 O3 . 3 61.10(8) ?
O1 Ba1 O3 3 3 118.90(8) ?
O4 Ba1 O3 . . 114.19(8) yes
O4 Ba1 O3 3 . 65.81(8) ?
O2 Ba1 O3 3 . 119.90(8) ?
O2 Ba1 O3 . . 60.10(8) yes
O1 Ba1 O3 . . 118.90(8) ?
O1 Ba1 O3 3 . 61.10(8) ?
O3 Ba1 O3 3 . 180.00(11) ?
O4 Ba1 O5 . 3 124.48(7) ?
O4 Ba1 O5 3 3 55.52(7) ?
O2 Ba1 O5 3 3 95.86(10) ?
O2 Ba1 O5 . 3 84.14(10) ?
O1 Ba1 O5 . 3 65.52(9) ?
O1 Ba1 O5 3 3 114.48(9) ?
O3 Ba1 O5 3 3 62.92(8) ?
O3 Ba1 O5 . 3 117.08(8) ?
O4 Ba1 O5 . . 55.52(7) ?
O4 Ba1 O5 3 . 124.48(7) ?
O2 Ba1 O5 3 . 84.15(10) ?
O2 Ba1 O5 . . 95.86(10) yes
O1 Ba1 O5 . . 114.48(9) yes
O1 Ba1 O5 3 . 65.52(9) ?
O3 Ba1 O5 3 . 117.08(8) ?
O3 Ba1 O5 . . 62.92(8) yes
O5 Ba1 O5 3 . 180.00(18) ?
O6 N1 O5 . . 120.8(3) ?
O6 N1 C12 . . 119.2(3) ?
O5 N1 C12 . . 119.9(3) ?
O7 N2 O8 . . 125.1(4) ?
O7 N2 C10 . . 117.8(4) ?
O8 N2 C10 . . 117.0(4) ?
C2 O1 C1 . . 112.0(3) ?
C2 O1 Ba1 . . 114.4(2) ?
C1 O1 Ba1 . . 115.5(2) ?
C3 O2 C4 . . 113.2(3) ?
C3 O2 Ba1 . . 120.9(3) ?
C4 O2 Ba1 . . 119.7(3) ?
C5 O3 C6 . . 112.3(3) ?
C5 O3 Ba1 . . 111.7(2) ?
C6 O3 Ba1 . . 110.3(2) ?
C7 O4 Ba1 . . 148.4(3) ?
N1 O5 Ba1 . . 140.4(3) ?
O1 C1 C6 . 3 108.3(3) ?
O1 C1 H1A . . 110.2 ?
C6 C1 H1A 3 . 110.2 ?
O1 C1 H1B . . 110.0 ?
C6 C1 H1B 3 . 109.9 ?
H1A C1 H1B . . 108.3 ?
O1 C2 C3 . . 110.3(4) ?
O1 C2 H2A . . 110.3 ?
C3 C2 H2A . . 110.6 ?
O1 C2 H2B . . 108.6 ?
C3 C2 H2B . . 108.8 ?
H2A C2 H2B . . 108.2 ?
O2 C3 C2 . . 109.3(4) ?
O2 C3 H3A . . 110.0 ?
C2 C3 H3A . . 110.2 ?
O2 C3 H3B . . 109.8 ?
C2 C3 H3B . . 109.1 ?
H3A C3 H3B . . 108.4 ?
O2 C4 C5 . . 108.9(4) ?
O2 C4 H4A . . 109.9 ?
C5 C4 H4A . . 109.9 ?
O2 C4 H4B . . 109.9 ?
C5 C4 H4B . . 109.9 ?
H4A C4 H4B . . 108.3 ?
O3 C5 C4 . . 109.6(3) ?
O3 C5 H5A . . 109.5 ?
C4 C5 H5A . . 109.5 ?
O3 C5 H5B . . 109.8 ?
C4 C5 H5B . . 110.1 ?
H5A C5 H5B . . 108.3 ?
O3 C6 C1 . 3 109.6(3) ?
O3 C6 H6A . . 109.6 ?
C1 C6 H6A 3 . 109.6 ?
O3 C6 H6B . . 109.8 ?
C1 C6 H6B 3 . 110.0 ?
H6A C6 H6B . . 108.2 ?
O4 C7 C8 . . 121.1(4) ?
O4 C7 C12 . . 125.4(4) ?
C8 C7 C12 . . 113.5(4) ?
C9 C8 C7 . . 123.6(4) ?
C9 C8 H8A . . 118.3 ?
C7 C8 H8A . . 118.1 ?
C8 C9 C10 . . 119.2(4) ?
C8 C9 H9A . . 120.3 ?
C10 C9 H9A . . 120.5 ?
C11 C10 C9 . . 121.0(4) ?
C11 C10 N2 . . 119.1(4) ?
C9 C10 N2 . . 119.9(4) ?
C10 C11 C12 . . 120.4(4) ?
C10 C11 H11A . . 119.9 ?
C12 C11 H11A . . 119.7 ?
C11 C12 N1 . . 116.8(4) ?
C11 C12 C7 . . 122.3(4) ?
N1 C12 C7 . . 120.9(4) ?
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 O4 . 2.689(3) yes
Ba1 O4 3 2.689(3) no
Ba1 O2 3 2.732(3) no
Ba1 O2 . 2.732(3) yes
Ba1 O1 . 2.804(3) yes
Ba1 O1 3 2.804(3) no
Ba1 O3 3 2.864(3) no
Ba1 O3 . 2.864(3) yes
Ba1 O5 3 2.995(3) no
Ba1 O5 . 2.995(3) yes
N1 O6 . 1.229(4) yes
N1 O5 . 1.242(4) yes
N1 C12 . 1.431(5) yes
N2 O7 . 1.212(5) yes
N2 O8 . 1.218(5) yes
N2 C10 . 1.456(6) yes
O1 C2 . 1.409(5) yes
O1 C1 . 1.432(5) yes
O2 C3 . 1.422(6) yes
O2 C4 . 1.436(5) yes
O3 C5 . 1.430(5) yes
O3 C6 . 1.434(5) yes
O4 C7 . 1.252(5) yes
C1 C6 3 1.514(6) yes
C1 H1A . .9601 ?
C1 H1B . .9600 ?
C2 C3 . 1.498(7) yes
C2 H2A . .9600 ?
C2 H2B . .9600 ?
C3 H3A . .9600 ?
C3 H3B . .9600 ?
C4 C5 . 1.492(6) yes
C4 H4A . .9700 ?
C4 H4B . .9700 ?
C5 H5A . .9599 ?
C5 H5B . .9600 ?
C6 C1 3 1.514(6) no
C6 H6A . .9600 ?
C6 H6B . .9600 ?
C7 C8 . 1.448(6) yes
C7 C12 . 1.459(6) yes
C8 C9 . 1.363(6) yes
C8 H8A . .9600 ?
C9 C10 . 1.407(6) yes
C9 H9A . .9600 ?
C10 C11 . 1.370(6) yes
C11 C12 . 1.378(6) yes
C11 H11A . .9600 ?
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
O4 Ba1 O1 C2 . . 142.4(3) ?
O4 Ba1 O1 C2 3 . -37.6(3) ?
O2 Ba1 O1 C2 3 . -156.8(3) ?
O2 Ba1 O1 C2 . . 23.2(3) ?
O3 Ba1 O1 C2 3 . -145.9(3) ?
O3 Ba1 O1 C2 . . 34.1(3) ?
O5 Ba1 O1 C2 3 . -74.6(3) ?
O5 Ba1 O1 C2 . . 105.4(3) ?
O4 Ba1 O1 C1 . . -85.4(3) ?
O4 Ba1 O1 C1 3 . 94.6(3) ?
O2 Ba1 O1 C1 3 . -24.7(3) ?
O2 Ba1 O1 C1 . . 155.3(3) ?
O3 Ba1 O1 C1 3 . -13.8(2) ?
O3 Ba1 O1 C1 . . 166.2(2) ?
O5 Ba1 O1 C1 3 . 57.5(2) ?
O5 Ba1 O1 C1 . . -122.5(2) ?
O4 Ba1 O2 C3 . . -51.4(3) ?
O4 Ba1 O2 C3 3 . 128.6(3) ?
O1 Ba1 O2 C3 . . 7.7(3) ?
O1 Ba1 O2 C3 3 . -172.3(3) ?
O3 Ba1 O2 C3 3 . 18.7(3) ?
O3 Ba1 O2 C3 . . -161.3(3) ?
O5 Ba1 O2 C3 3 . 72.7(3) ?
O5 Ba1 O2 C3 . . -107.3(3) ?
O4 Ba1 O2 C4 . . 99.3(3) ?
O4 Ba1 O2 C4 3 . -80.7(3) ?
O1 Ba1 O2 C4 . . 158.4(3) ?
O1 Ba1 O2 C4 3 . -21.6(3) ?
O3 Ba1 O2 C4 3 . 169.3(3) ?
O3 Ba1 O2 C4 . . -10.7(3) ?
O5 Ba1 O2 C4 3 . -136.6(3) ?
O5 Ba1 O2 C4 . . 43.4(3) ?
O4 Ba1 O3 C5 . . -115.4(2) ?
O4 Ba1 O3 C5 3 . 64.6(2) ?
O2 Ba1 O3 C5 3 . 157.8(2) ?
O2 Ba1 O3 C5 . . -22.2(2) ?
O1 Ba1 O3 C5 . . -33.0(3) ?
O1 Ba1 O3 C5 3 . 147.0(3) ?
O5 Ba1 O3 C5 3 . 42.5(3) ?
O5 Ba1 O3 C5 . . -137.5(3) ?
O4 Ba1 O3 C6 . . 118.9(2) ?
O4 Ba1 O3 C6 3 . -61.1(2) ?
O2 Ba1 O3 C6 3 . 32.1(2) ?
O2 Ba1 O3 C6 . . -147.9(2) ?
O1 Ba1 O3 C6 . . -158.7(2) ?
O1 Ba1 O3 C6 3 . 21.3(2) ?
O5 Ba1 O3 C6 3 . -83.1(2) ?
O5 Ba1 O3 C6 . . 96.9(2) ?
O2 Ba1 O4 C7 3 . 65.0(5) ?
O2 Ba1 O4 C7 . . -115.0(5) ?
O1 Ba1 O4 C7 . . -166.1(5) ?
O1 Ba1 O4 C7 3 . 13.9(5) ?
O3 Ba1 O4 C7 3 . 128.3(5) ?
O3 Ba1 O4 C7 . . -51.7(5) ?
O5 Ba1 O4 C7 3 . 152.2(5) ?
O5 Ba1 O4 C7 . . -27.8(5) ?
O6 N1 O5 Ba1 . . 144.6(3) ?
C12 N1 O5 Ba1 . . -36.6(6) ?
O4 Ba1 O5 N1 . . 34.9(4) ?
O4 Ba1 O5 N1 3 . -145.1(4) ?
O2 Ba1 O5 N1 3 . -41.7(4) ?
O2 Ba1 O5 N1 . . 138.3(4) ?
O1 Ba1 O5 N1 . . 79.0(5) ?
O1 Ba1 O5 N1 3 . -101.0(5) ?
O3 Ba1 O5 N1 3 . 10.4(5) ?
O3 Ba1 O5 N1 . . -169.6(5) ?
C2 O1 C1 C6 . 3 179.2(3) yes
Ba1 O1 C1 C6 . 3 45.9(4) ?
C1 O1 C2 C3 . . 175.4(4) yes
Ba1 O1 C2 C3 . . -50.8(4) ?
C4 O2 C3 C2 . . 172.4(4) yes
Ba1 O2 C3 C2 . . -35.2(5) ?
O1 C2 C3 O2 . . 55.9(5) yes
C3 O2 C4 C5 . . -166.3(4) yes
Ba1 O2 C4 C5 . . 40.9(5) ?
C6 O3 C5 C4 . . 176.8(3) yes
Ba1 O3 C5 C4 . . 52.3(4) ?
O2 C4 C5 O3 . . -61.8(5) yes
C5 O3 C6 C1 . 3 -179.4(3) yes
Ba1 O3 C6 C1 . 3 -54.1(3) ?
Ba1 O4 C7 C8 . . -157.7(4) ?
Ba1 O4 C7 C12 . . 22.4(8) ?
O4 C7 C8 C9 . . -178.0(4) ?
C12 C7 C8 C9 . . 1.9(6) ?
C7 C8 C9 C10 . . -.7(7) ?
C8 C9 C10 C11 . . -.8(7) ?
C8 C9 C10 N2 . . 178.4(4) ?
O7 N2 C10 C11 . . 1.7(7) ?
O8 N2 C10 C11 . . -179.3(4) ?
O7 N2 C10 C9 . . -177.6(5) ?
O8 N2 C10 C9 . . 1.4(7) ?
C9 C10 C11 C12 . . 1.0(6) ?
N2 C10 C11 C12 . . -178.3(4) ?
C10 C11 C12 N1 . . 179.0(4) ?
C10 C11 C12 C7 . . .4(6) ?
O6 N1 C12 C11 . . 9.4(6) ?
O5 N1 C12 C11 . . -169.5(4) ?
O6 N1 C12 C7 . . -172.0(4) ?
O5 N1 C12 C7 . . 9.1(6) ?
O4 C7 C12 C11 . . 178.2(4) ?
C8 C7 C12 C11 . . -1.8(5) ?
O4 C7 C12 N1 . . -.3(6) ?
C8 C7 C12 N1 . . 179.7(4) ?
