#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/30/1513020.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_1513020
loop_
_publ_author_name
'Yuan-Yuan Huang'
'Xin Zhang'
'Yuan-Gen Yao'
_publ_section_title
;
 Employing heterometallic trinuclear cluster as building subunit to
 construct a new coordination polymer with rare 3D inorganic -Cd-O-Ba-
 connectivity
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              38
_journal_page_last               41
_journal_paper_doi               10.1016/j.ica.2012.11.015
_journal_volume                  397
_journal_year                    2013
_chemical_formula_moiety         'C28 H32 Ba2 Cd N6 O18'
_chemical_formula_sum            'C28 H32 Ba2 Cd N6 O18'
_chemical_formula_weight         1127.67
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7647(2)
_cell_length_b                   17.7647(2)
_cell_length_c                   13.3815(3)
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1237
_cell_measurement_theta_min      2.2883
_cell_volume                     4222.99(12)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8747
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0315
_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)+(0.0451P)²+2.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                3381
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-397-38-41.cif
_cod_data_source_block           a
_cod_original_cell_volume        4223.00(12)
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               1513020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
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
Cd1 Cd -0.33432(3) 0.33432(3) 0.7500 0.03155(15) Uani 1 2 d S
Ba1 Ba -0.135881(19) 0.38573(2) 0.82207(3) 0.03299(11) Uani 1 1 d .
C1 C -0.5675(3) 0.3088(3) 0.7858(4) 0.0345(12) Uani 1 1 d U
C2 C -0.6094(3) 0.2682(3) 0.7155(4) 0.0322(11) Uani 1 1 d U
H2A H -0.5846 0.2419 0.6652 0.039 Uiso 1 1 calc R
C3 C -0.6873(3) 0.2667(4) 0.7196(4) 0.0328(12) Uani 1 1 d U
C4 C -0.7243(4) 0.3042(4) 0.7975(4) 0.0404(13) Uani 1 1 d U
H4A H -0.7766 0.3029 0.8012 0.049 Uiso 1 1 calc R
C5 C -0.6834(4) 0.3435(4) 0.8693(5) 0.0470(14) Uani 1 1 d U
H5A H -0.7079 0.3676 0.9217 0.056 Uiso 1 1 calc R
C6 C -0.6047(4) 0.3463(4) 0.8617(4) 0.0448(13) Uani 1 1 d U
H6A H -0.5772 0.3737 0.9083 0.054 Uiso 1 1 calc R
C7 C -0.4842(3) 0.3133(4) 0.7771(4) 0.0355(13) Uani 1 1 d U
C8 C -0.7308(3) 0.2255(3) 0.6427(4) 0.0342(12) Uani 1 1 d U
C9 C -0.0823(4) 0.5739(4) 0.7416(6) 0.0543(18) Uani 1 1 d U
C10 C -0.0426(6) 0.7009(5) 0.7218(8) 0.099(3) Uani 1 1 d U
H10A H -0.0247 0.6925 0.7886 0.149 Uiso 1 1 calc R
H10B H -0.0778 0.7419 0.7219 0.149 Uiso 1 1 calc R
H10C H -0.0009 0.7129 0.6791 0.149 Uiso 1 1 calc R
C11 C -0.1102(6) 0.6359(6) 0.5870(6) 0.098(3) Uani 1 1 d U
H11A H -0.1329 0.5880 0.5728 0.148 Uiso 1 1 calc R
H11B H -0.0711 0.6458 0.5393 0.148 Uiso 1 1 calc R
H11C H -0.1478 0.6747 0.5828 0.148 Uiso 1 1 calc R
C12 C -0.0348(17) 0.2032(19) 0.8051(18) 0.351(12) Uani 1 1 d U
C13 C 0.0731(12) 0.1216(14) 0.7861(15) 0.364(12) Uani 1 1 d DU
H13A H 0.0802 0.1403 0.7194 0.546 Uiso 1 1 calc R
H13B H 0.0602 0.0692 0.7835 0.546 Uiso 1 1 calc R
H13C H 0.1187 0.1279 0.8236 0.546 Uiso 1 1 calc R
C14 C -0.0013(14) 0.1358(16) 0.9346(13) 0.394(12) Uani 1 1 d DU
H14A H -0.0438 0.1621 0.9617 0.591 Uiso 1 1 calc R
H14B H 0.0421 0.1448 0.9757 0.591 Uiso 1 1 calc R
H14C H -0.0118 0.0828 0.9328 0.591 Uiso 1 1 calc R
O1 O -0.4523(2) 0.2773(2) 0.7081(3) 0.0383(10) Uani 1 1 d .
O2 O -0.4479(2) 0.3532(3) 0.8374(3) 0.0504(12) Uani 1 1 d .
O3 O -0.6983(3) 0.1793(3) 0.5876(3) 0.0486(12) Uani 1 1 d .
O4 O -0.8010(2) 0.2396(2) 0.6343(3) 0.0400(10) Uani 1 1 d .
O5 O -0.1127(3) 0.5153(3) 0.7155(4) 0.0566(13) Uani 1 1 d .
O6 O -0.1260(3) 0.4940(2) 0.9745(3) 0.0467(11) Uani 1 1 d .
O7 O -0.1051(4) 0.3831(3) 1.0343(4) 0.0685(16) Uani 1 1 d .
O8 O -0.0765(4) 0.4818(3) 1.1198(4) 0.0755(19) Uani 1 1 d .
O9 O -0.0778(4) 0.2453(4) 0.8357(6) 0.105(3) Uani 1 1 d .
N1 N -0.0787(4) 0.6348(3) 0.6863(4) 0.0562(16) Uani 1 1 d .
N2 N -0.1029(3) 0.4519(3) 1.0446(4) 0.0461(14) Uani 1 1 d .
N3 N 0.0135(7) 0.1626(7) 0.8335(9) 0.147(5) Uani 1 1 d D
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'
Cd Cd -0.8075 1.2024 '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'
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
O4 Cd1 O4 108.4(2) 4_445 6_556
O4 Cd1 O2 133.51(14) 4_445 8_556
O4 Cd1 O2 97.90(15) 6_556 8_556
O4 Cd1 O2 97.90(15) 4_445 .
O4 Cd1 O2 133.51(14) 6_556 .
O2 Cd1 O2 90.1(2) 8_556 .
O4 Cd1 O1 78.54(14) 4_445 8_556
O4 Cd1 O1 124.97(14) 6_556 8_556
O2 Cd1 O1 55.00(14) 8_556 8_556
O2 Cd1 O1 96.96(15) . 8_556
O4 Cd1 O1 124.97(14) 4_445 .
O4 Cd1 O1 78.54(14) 6_556 .
O2 Cd1 O1 96.96(15) 8_556 .
O2 Cd1 O1 55.00(14) . .
O1 Cd1 O1 142.6(2) 8_556 .
O4 Cd1 C7 106.16(16) 4_445 8_556
O4 Cd1 C7 114.81(16) 6_556 8_556
O2 Cd1 C7 27.45(16) 8_556 8_556
O2 Cd1 C7 92.55(18) . 8_556
O1 Cd1 C7 27.62(15) 8_556 8_556
O1 Cd1 C7 120.25(17) . 8_556
O4 Cd1 C7 114.81(16) 4_445 .
O4 Cd1 C7 106.16(16) 6_556 .
O2 Cd1 C7 92.55(18) 8_556 .
O2 Cd1 C7 27.45(16) . .
O1 Cd1 C7 120.25(17) 8_556 .
O1 Cd1 C7 27.62(15) . .
C7 Cd1 C7 106.7(3) 8_556 .
O4 Cd1 Ba1 47.87(10) 4_445 .
O4 Cd1 Ba1 95.60(10) 6_556 .
O2 Cd1 Ba1 93.01(12) 8_556 .
O2 Cd1 Ba1 129.79(10) . .
O1 Cd1 Ba1 48.11(10) 8_556 .
O1 Cd1 Ba1 169.02(10) . .
C7 Cd1 Ba1 70.60(14) 8_556 .
C7 Cd1 Ba1 156.56(13) . .
O4 Cd1 Ba1 95.60(10) 4_445 8_556
O4 Cd1 Ba1 47.87(10) 6_556 8_556
O2 Cd1 Ba1 129.79(10) 8_556 8_556
O2 Cd1 Ba1 93.01(12) . 8_556
O1 Cd1 Ba1 169.02(10) 8_556 8_556
O1 Cd1 Ba1 48.11(10) . 8_556
C7 Cd1 Ba1 156.56(13) 8_556 8_556
C7 Cd1 Ba1 70.60(14) . 8_556
Ba1 Cd1 Ba1 121.28(2) . 8_556
O3 Ba1 O9 79.2(2) 6_556 .
O3 Ba1 O5 90.53(15) 6_556 .
O9 Ba1 O5 138.80(19) . .
O3 Ba1 O4 71.20(13) 6_556 4_445
O9 Ba1 O4 77.64(17) . 4_445
O5 Ba1 O4 136.46(15) . 4_445
O3 Ba1 O1 72.27(13) 6_556 8_556
O9 Ba1 O1 137.71(18) . 8_556
O5 Ba1 O1 72.88(14) . 8_556
O4 Ba1 O1 64.04(12) 4_445 8_556
O3 Ba1 O6 154.57(14) 6_556 .
O9 Ba1 O6 124.0(2) . .
O5 Ba1 O6 78.06(14) . .
O4 Ba1 O6 101.61(13) 4_445 .
O1 Ba1 O6 82.62(13) 8_556 .
O3 Ba1 O6 88.21(13) 6_556 3_554
O9 Ba1 O6 68.01(18) . 3_554
O5 Ba1 O6 71.91(15) . 3_554
O4 Ba1 O6 142.75(14) 4_445 3_554
O1 Ba1 O6 139.26(13) 8_556 3_554
O6 Ba1 O6 109.16(18) . 3_554
O3 Ba1 O8 132.12(14) 6_556 3_554
O9 Ba1 O8 80.7(2) . 3_554
O5 Ba1 O8 77.13(18) . 3_554
O4 Ba1 O8 143.79(16) 4_445 3_554
O1 Ba1 O8 141.44(16) 8_556 3_554
O6 Ba1 O8 67.76(15) . 3_554
O6 Ba1 O8 43.92(13) 3_554 3_554
O3 Ba1 O7 149.03(14) 6_556 .
O9 Ba1 O7 81.2(2) . .
O5 Ba1 O7 119.74(14) . .
O4 Ba1 O7 81.32(14) 4_445 .
O1 Ba1 O7 108.50(15) 8_556 .
O6 Ba1 O7 44.46(13) . .
O6 Ba1 O7 106.37(15) 3_554 .
O8 Ba1 O7 66.89(16) 3_554 .
O3 Ba1 N2 164.42(14) 6_556 .
O9 Ba1 N2 101.7(2) . .
O5 Ba1 N2 98.37(15) . .
O4 Ba1 N2 93.70(14) 4_445 .
O1 Ba1 N2 98.09(13) 8_556 .
O6 Ba1 N2 22.65(12) . .
O6 Ba1 N2 106.66(14) 3_554 .
O8 Ba1 N2 62.82(15) 3_554 .
O7 Ba1 N2 22.09(12) . .
O3 Ba1 N2 110.44(14) 6_556 3_554
O9 Ba1 N2 71.71(19) . 3_554
O5 Ba1 N2 74.97(15) . 3_554
O4 Ba1 N2 148.14(13) 4_445 3_554
O1 Ba1 N2 147.78(13) 8_556 3_554
O6 Ba1 N2 88.69(15) . 3_554
O6 Ba1 N2 22.33(12) 3_554 3_554
O8 Ba1 N2 21.70(14) 3_554 3_554
O7 Ba1 N2 85.59(16) . 3_554
N2 Ba1 N2 84.33(16) . 3_554
O3 Ba1 Cd1 45.70(9) 6_556 .
O9 Ba1 Cd1 98.65(17) . .
O5 Ba1 Cd1 102.20(11) . .
O4 Ba1 Cd1 37.54(9) 4_445 .
O1 Ba1 Cd1 39.43(8) 8_556 .
O6 Ba1 Cd1 114.22(11) . .
O6 Ba1 Cd1 133.90(9) 3_554 .
O8 Ba1 Cd1 177.81(10) 3_554 .
O7 Ba1 Cd1 115.12(12) . .
N2 Ba1 Cd1 119.37(11) . .
N2 Ba1 Cd1 156.13(10) 3_554 .
C6 C1 C2 119.2(6) . .
C6 C1 C7 120.5(6) . .
C2 C1 C7 120.3(5) . .
C3 C2 C1 121.0(5) . .
C3 C2 H2A 119.5 . .
C1 C2 H2A 119.5 . .
C2 C3 C4 119.3(6) . .
C2 C3 C8 120.2(5) . .
C4 C3 C8 120.4(5) . .
C5 C4 C3 120.4(6) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 119.2(6) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C1 C6 C5 120.9(6) . .
C1 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
O2 C7 O1 121.9(6) . .
O2 C7 C1 119.5(6) . .
O1 C7 C1 118.6(5) . .
O2 C7 Cd1 60.2(3) . .
O1 C7 Cd1 61.9(3) . .
C1 C7 Cd1 174.2(4) . .
O3 C8 O4 121.9(6) . .
O3 C8 C3 119.7(5) . .
O4 C8 C3 118.4(5) . .
O5 C9 N1 124.3(8) . .
N1 C10 H10A 109.5 . .
N1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N1 C11 H11A 109.5 . .
N1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O9 C12 N3 140(3) . .
N3 C13 H13A 109.5 . .
N3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 O1 Cd1 90.4(3) . .
C7 O1 Ba1 138.6(4) . 8_556
Cd1 O1 Ba1 92.46(13) . 8_556
C7 O2 Cd1 92.3(4) . .
C8 O3 Ba1 162.0(4) . 6_456
C8 O4 Cd1 102.0(4) . 3_454
C8 O4 Ba1 134.8(4) . 3_454
Cd1 O4 Ba1 94.59(14) 3_454 3_454
C9 O5 Ba1 129.3(5) . .
N2 O6 Ba1 98.8(3) . .
N2 O6 Ba1 99.2(3) . 4_455
Ba1 O6 Ba1 160.75(17) . 4_455
N2 O7 Ba1 95.7(4) . .
N2 O8 Ba1 98.1(4) . 4_455
C12 O9 Ba1 146.4(16) . .
C9 N1 C10 121.0(7) . .
C9 N1 C11 120.8(7) . .
C10 N1 C11 118.2(7) . .
O7 N2 O8 122.2(6) . .
O7 N2 O6 119.5(6) . .
O8 N2 O6 118.2(5) . .
O7 N2 Ba1 62.2(3) . .
O8 N2 Ba1 166.6(5) . .
O6 N2 Ba1 58.5(3) . .
O7 N2 Ba1 174.6(5) . 4_455
O8 N2 Ba1 60.2(3) . 4_455
O6 N2 Ba1 58.5(3) . 4_455
Ba1 N2 Ba1 116.70(17) . 4_455
C12 N3 C13 134.7(17) . .
C12 N3 C14 111.5(16) . .
C13 N3 C14 112.2(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.303(4) 4_445
Cd1 O4 2.303(4) 6_556
Cd1 O2 2.357(4) 8_556
Cd1 O2 2.357(4) .
Cd1 O1 2.395(4) 8_556
Cd1 O1 2.395(4) .
Cd1 C7 2.713(6) 8_556
Cd1 C7 2.713(6) .
Cd1 Ba1 3.7671(5) .
Cd1 Ba1 3.7671(5) 8_556
Ba1 O3 2.670(4) 6_556
Ba1 O9 2.706(6) .
Ba1 O5 2.738(5) .
Ba1 O4 2.803(4) 4_445
Ba1 O1 2.807(4) 8_556
Ba1 O6 2.809(4) .
Ba1 O6 2.846(4) 3_554
Ba1 O8 2.889(5) 3_554
Ba1 O7 2.893(5) .
Ba1 N2 3.254(6) .
Ba1 N2 3.295(6) 3_554
C1 C6 1.382(8) .
C1 C2 1.401(8) .
C1 C7 1.486(8) .
C2 C3 1.384(8) .
C2 H2A 0.9300 .
C3 C4 1.402(8) .
C3 C8 1.480(8) .
C4 C5 1.392(9) .
C4 H4A 0.9300 .
C5 C6 1.402(9) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O2 1.252(7) .
C7 O1 1.258(7) .
C8 O3 1.246(7) .
C8 O4 1.277(7) .
C9 O5 1.224(9) .
C9 N1 1.312(9) .
C10 N1 1.419(10) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 N1 1.442(10) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 O9 1.14(2) .
C12 N3 1.18(2) .
C13 N3 1.433(9) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N3 1.458(9) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
O1 Ba1 2.807(4) 8_556
O3 Ba1 2.670(4) 6_456
O4 Cd1 2.303(4) 3_454
O4 Ba1 2.803(4) 3_454
O6 N2 1.268(7) .
O6 Ba1 2.846(4) 4_455
O7 N2 1.230(7) .
O8 N2 1.231(7) .
O8 Ba1 2.889(5) 4_455
N2 Ba1 3.295(6) 4_455
