#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/55/2015529.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_2015529
loop_
_publ_author_name
'Guo, Ming-Lin'
'Cao, Hong-Xia'
_publ_section_title
Poly[tetra-μ-aqua-hexaaquadi-μ₃-malonato-dinitratodibarium(II)nickel(II)]
_journal_coeditor_code           AV3027
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m431
_journal_page_last               m433
_journal_paper_doi               10.1107/S0108270106029866
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ba2 Ni (C3 H2 O4)2 (N O3)2 (H2 O)10]'
_chemical_formula_moiety         'C6 H24 Ba2 N2 Ni O24'
_chemical_formula_sum            'C6 H24 Ba2 N2 Ni O24'
_chemical_formula_weight         841.66
_chemical_name_systematic
;
Poly[tetra-μ-aqua-hexaaqua-μ₃-malonato-dinitratodibarium(II)nickel(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL97
_cell_angle_alpha                110.428(2)
_cell_angle_beta                 104.240(2)
_cell_angle_gamma                95.622(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1193(13)
_cell_length_b                   9.3307(16)
_cell_length_c                   9.8866(17)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.38
_cell_volume                     584.19(18)
_computing_cell_refinement       'SAINT (Bruker 1997)'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2940
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0217
_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)+(0.0364P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                1877
_reflns_number_total             2042
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3027.cif
_cod_data_source_block           I
_cod_database_code               2015529
_cod_database_fobs_code          2015529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
Ba Ba1 0.21469(3) 0.32387(2) -0.02335(2) 0.01753(9) Uani d . 1
Ni Ni1 0.5000 0.5000 0.5000 0.01504(14) Uani d S 1
C C1 0.1845(5) 0.6712(4) 0.5733(4) 0.0184(7) Uani d . 1
C C2 0.1753(6) 0.7095(5) 0.4353(4) 0.0272(8) Uani d . 1
H H2A 0.2773 0.8013 0.4662 0.033 Uiso calc R 1
H H2B 0.0491 0.7389 0.4063 0.033 Uiso calc R 1
C C3 0.1983(5) 0.5874(4) 0.2941(4) 0.0180(7) Uani d . 1
N N1 0.4451(5) 0.1229(4) -0.2588(4) 0.0270(7) Uani d . 1
O O1 0.3105(3) 0.5976(3) 0.6139(3) 0.0219(5) Uani d . 1
O O2 0.0650(4) 0.7212(3) 0.6450(3) 0.0305(6) Uani d . 1
O O3 0.3182(3) 0.4961(3) 0.3057(3) 0.0198(5) Uani d . 1
O O4 0.1021(4) 0.5834(3) 0.1694(3) 0.0278(6) Uani d . 1
O O5 0.4130(4) 0.0795(4) -0.1590(3) 0.0375(7) Uani d . 1
O O6 0.3707(5) 0.2339(4) -0.2774(3) 0.0426(8) Uani d . 1
O O7 0.5456(5) 0.0588(4) -0.3373(3) 0.0471(8) Uani d . 1
O O8 0.6709(3) 0.7176(3) 0.5467(3) 0.0225(5) Uani d . 1
H H8A 0.6286 0.7489 0.4752 0.027 Uiso d R 1
H H8B 0.7914 0.7080 0.5645 0.027 Uiso d R 1
O O9 -0.0241(4) 0.0499(3) -0.2576(3) 0.0411(7) Uani d . 1
H H9A 0.0065 -0.0388 -0.2906 0.049 Uiso d R 1
H H9B -0.1426 0.0551 -0.2980 0.049 Uiso d R 1
O O10 0.3611(4) 0.5786(3) -0.0979(3) 0.0253(6) Uani d . 1
H H10A 0.3082 0.6538 -0.0582 0.030 Uiso d R 1
H H10B 0.3659 0.5611 -0.1872 0.030 Uiso d R 1
O O11 -0.1070(4) 0.2046(3) 0.0541(3) 0.0308(6) Uani d . 1
H H11A -0.1090 0.2236 0.1444 0.037 Uiso d R 1
H H11B -0.1278 0.1058 0.0103 0.037 Uiso d R 1
O O12 0.3281(4) 0.1286(3) 0.1317(3) 0.0319(6) Uani d . 1
H H12A 0.4120 0.0695 0.1304 0.038 Uiso d R 1
H H12B 0.3144 0.1678 0.2191 0.038 Uiso d R 1
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
N N 0.0061 0.0033 '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 O9 2_565 . 74.47(8) ?
O4 Ba1 O12 2_565 . 144.62(8) ?
O9 Ba1 O12 . . 85.42(9) ?
O4 Ba1 O11 2_565 . 76.18(8) ?
O9 Ba1 O11 . . 67.77(8) ?
O12 Ba1 O11 . . 69.28(8) ?
O4 Ba1 O4 2_565 . 66.04(9) ?
O9 Ba1 O4 . . 129.30(8) ?
O12 Ba1 O4 . . 109.20(7) ?
O11 Ba1 O4 . . 72.82(8) ?
O4 Ba1 O10 2_565 2_665 138.88(8) ?
O9 Ba1 O10 . 2_665 130.99(8) ?
O12 Ba1 O10 . 2_665 75.88(7) ?
O11 Ba1 O10 . 2_665 138.85(7) ?
O4 Ba1 O10 . 2_665 99.68(8) ?
O4 Ba1 O6 2_565 . 93.94(8) ?
O9 Ba1 O6 . . 69.20(9) ?
O12 Ba1 O6 . . 105.90(8) ?
O11 Ba1 O6 . . 136.95(9) ?
O4 Ba1 O6 . . 141.11(8) ?
O10 Ba1 O6 2_665 . 73.12(8) ?
O4 Ba1 O10 2_565 . 71.05(8) ?
O9 Ba1 O10 . . 118.97(8) ?
O12 Ba1 O10 . . 143.99(7) ?
O11 Ba1 O10 . . 142.17(7) ?
O4 Ba1 O10 . . 76.91(7) ?
O10 Ba1 O10 2_665 . 68.12(8) ?
O6 Ba1 O10 . . 64.84(8) ?
O4 Ba1 O5 2_565 . 127.23(8) ?
O9 Ba1 O5 . . 62.86(9) ?
O12 Ba1 O5 . . 62.55(8) ?
O11 Ba1 O5 . . 111.50(8) ?
O4 Ba1 O5 . . 166.34(8) ?
O10 Ba1 O5 2_665 . 68.31(8) ?
O6 Ba1 O5 . . 43.64(8) ?
O10 Ba1 O5 . . 103.26(7) ?
O4 Ba1 O3 2_565 . 110.12(7) ?
O9 Ba1 O3 . . 141.54(8) ?
O12 Ba1 O3 . . 69.20(7) ?
O11 Ba1 O3 . . 76.22(7) ?
O4 Ba1 O3 . . 44.71(7) ?
O10 Ba1 O3 2_665 . 71.38(7) ?
O6 Ba1 O3 . . 144.25(8) ?
O10 Ba1 O3 . . 97.65(7) ?
O5 Ba1 O3 . . 122.54(7) ?
O4 Ba1 Ba1 2_565 2_565 33.59(5) ?
O9 Ba1 Ba1 . 2_565 103.07(6) ?
O12 Ba1 Ba1 . 2_565 132.68(5) ?
O11 Ba1 Ba1 . 2_565 71.40(6) ?
O4 Ba1 Ba1 . 2_565 32.45(5) ?
O10 Ba1 Ba1 2_665 2_565 122.97(5) ?
O6 Ba1 Ba1 . 2_565 120.77(6) ?
O10 Ba1 Ba1 . 2_565 70.87(5) ?
O5 Ba1 Ba1 . 2_565 160.65(6) ?
O3 Ba1 Ba1 . 2_565 76.80(4) ?
O4 Ba1 Ba1 2_565 2_665 104.89(6) ?
O9 Ba1 Ba1 . 2_665 133.47(6) ?
O12 Ba1 Ba1 . 2_665 110.04(6) ?
O11 Ba1 Ba1 . 2_665 158.62(6) ?
O4 Ba1 Ba1 . 2_665 87.95(6) ?
O10 Ba1 Ba1 2_665 2_665 34.16(5) ?
O6 Ba1 Ba1 . 2_665 64.40(7) ?
O10 Ba1 Ba1 . 2_665 33.95(5) ?
O5 Ba1 Ba1 . 2_665 85.20(6) ?
O3 Ba1 Ba1 . 2_665 83.59(5) ?
Ba1 Ba1 Ba1 2_565 2_665 97.422(16) yes
O3 Ni1 O3 . 2_666 180.0000(10) ?
O3 Ni1 O1 . 2_666 90.09(9) yes
O3 Ni1 O1 2_666 2_666 89.91(9) ?
O3 Ni1 O1 . . 89.91(9) yes
O3 Ni1 O1 2_666 . 90.09(9) ?
O1 Ni1 O1 2_666 . 180.0000(10) ?
O3 Ni1 O8 . 2_666 87.48(9) yes
O3 Ni1 O8 2_666 2_666 92.52(9) yes
O1 Ni1 O8 2_666 2_666 93.23(10) yes
O1 Ni1 O8 . 2_666 86.77(10) ?
O3 Ni1 O8 . . 92.52(9) yes
O3 Ni1 O8 2_666 . 87.48(9) yes
O1 Ni1 O8 2_666 . 86.77(10) yes
O1 Ni1 O8 . . 93.23(10) ?
O8 Ni1 O8 2_666 . 180.0 ?
O1 C1 O2 . . 123.2(3) yes
O1 C1 C2 . . 120.2(3) ?
O2 C1 C2 . . 116.5(3) ?
C1 C2 C3 . . 119.6(3) ?
C1 C2 H2A . . 107.4 ?
C3 C2 H2A . . 107.4 ?
C1 C2 H2B . . 107.4 ?
C3 C2 H2B . . 107.4 ?
H2A C2 H2B . . 107.0 ?
O4 C3 O3 . . 121.9(3) yes
O4 C3 C2 . . 117.8(3) ?
O3 C3 C2 . . 120.2(3) ?
O7 N1 O5 . . 121.1(3) yes
O7 N1 O6 . . 120.7(3) yes
O5 N1 O6 . . 118.2(3) yes
C1 O1 Ni1 . . 126.5(2) ?
C3 O3 Ni1 . . 126.3(2) ?
C3 O3 Ba1 . . 93.66(19) ?
Ni1 O3 Ba1 . . 139.99(10) ?
C3 O4 Ba1 . 2_565 144.3(2) ?
C3 O4 Ba1 . . 99.6(2) ?
Ba1 O4 Ba1 2_565 . 113.96(9) ?
N1 O5 Ba1 . . 98.5(2) ?
N1 O6 Ba1 . . 99.1(2) ?
Ni1 O8 H8A . . 110.3 ?
Ni1 O8 H8B . . 107.0 ?
H8A O8 H8B . . 115.5 ?
Ba1 O9 H9A . . 127.4 ?
Ba1 O9 H9B . . 116.5 ?
H9A O9 H9B . . 116.1 ?
Ba1 O10 Ba1 2_665 . 111.88(8) ?
Ba1 O10 H10A 2_665 . 109.1 ?
Ba1 O10 H10A . . 106.2 ?
Ba1 O10 H10B 2_665 . 91.5 ?
Ba1 O10 H10B . . 120.0 ?
H10A O10 H10B . . 117.1 ?
Ba1 O11 H11A . . 124.4 ?
Ba1 O11 H11B . . 106.2 ?
H11A O11 H11B . . 106.2 ?
Ba1 O12 H12A . . 134.5 ?
Ba1 O12 H12B . . 108.3 ?
H12A O12 H12B . . 110.9 ?
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
Ni1 O3 . 2.021(2) yes
Ni1 O1 . 2.047(2) yes
Ni1 O8 . 2.098(2) yes
Ba1 O4 2_565 2.752(2) yes
Ba1 O9 . 2.805(3) yes
Ba1 O12 . 2.820(2) yes
Ba1 O11 . 2.833(3) yes
Ba1 O4 . 2.837(3) yes
Ba1 O10 2_665 2.882(3) yes
Ba1 O6 . 2.886(3) yes
Ba1 O10 . 2.897(2) yes
Ba1 O5 . 2.902(3) yes
Ba1 O3 . 2.941(2) yes
Ba1 Ba1 2_565 4.6867(7) yes
Ba1 Ba1 2_665 4.7877(8) yes
C1 O1 . 1.255(4) yes
C1 O2 . 1.260(4) yes
C1 C2 . 1.516(5) ?
C2 C3 . 1.521(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O4 . 1.240(4) yes
C3 O3 . 1.277(4) yes
N1 O7 . 1.227(4) yes
N1 O5 . 1.250(4) yes
N1 O6 . 1.257(4) yes
O8 H8A . 0.8556 ?
O8 H8B . 0.8523 ?
O9 H9A . 0.8488 ?
O9 H9B . 0.8544 ?
O10 H10A . 0.8487 ?
O10 H10B . 0.8497 ?
O11 H11A . 0.8508 ?
O11 H11B . 0.8500 ?
O12 H12A . 0.8514 ?
O12 H12B . 0.8467 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C2 H2A O7 2_665 0.97 2.56 3.336(5) 137
O12 H12B O8 2_666 0.85 2.16 2.995(4) 171
O12 H12A O5 2_655 0.85 2.00 2.839(4) 168
O11 H11B O12 2 0.85 2.25 3.024(4) 152
O11 H11A O2 2_566 0.85 1.90 2.739(4) 170
O10 H10B O1 1_554 0.85 2.06 2.853(3) 155
O10 H10A O11 2_565 0.85 2.04 2.837(4) 156
O9 H9B O7 1_455 0.85 2.16 2.987(4) 162
O9 H9A O2 1_544 0.85 2.22 3.058(4) 172
O8 H8B O2 1_655 0.85 1.89 2.726(3) 168
O8 H8A O6 2_665 0.86 2.02 2.804(4) 152
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
O1 C1 C2 C3 . . 41.6(5)
O2 C1 C2 C3 . . -140.6(3)
C1 C2 C3 O4 . . 145.5(3)
C1 C2 C3 O3 . . -36.7(5)
O2 C1 O1 Ni1 . . 176.1(3)
C2 C1 O1 Ni1 . . -6.3(5)
O3 Ni1 O1 C1 . . -21.8(3)
O3 Ni1 O1 C1 2_666 . 158.2(3)
O8 Ni1 O1 C1 2_666 . -109.3(3)
O8 Ni1 O1 C1 . . 70.7(3)
O4 C3 O3 Ni1 . . 174.9(2)
C2 C3 O3 Ni1 . . -2.9(4)
O4 C3 O3 Ba1 . . -4.4(3)
C2 C3 O3 Ba1 . . 177.9(3)
O1 Ni1 O3 C3 2_666 . -153.5(3)
O1 Ni1 O3 C3 . . 26.5(3)
O8 Ni1 O3 C3 2_666 . 113.3(3)
O8 Ni1 O3 C3 . . -66.7(3)
O1 Ni1 O3 Ba1 2_666 . 25.37(17)
O1 Ni1 O3 Ba1 . . -154.63(17)
O8 Ni1 O3 Ba1 2_666 . -67.87(16)
O8 Ni1 O3 Ba1 . . 112.13(16)
O4 Ba1 O3 C3 2_565 . -7.7(2)
O9 Ba1 O3 C3 . . -97.8(2)
O12 Ba1 O3 C3 . . -149.82(19)
O11 Ba1 O3 C3 . . -77.07(18)
O4 Ba1 O3 C3 . . 2.30(17)
O10 Ba1 O3 C3 2_665 . 128.65(19)
O6 Ba1 O3 C3 . . 121.67(19)
O10 Ba1 O3 C3 . . 64.89(19)
O5 Ba1 O3 C3 . . 176.00(17)
Ba1 Ba1 O3 C3 2_565 . -3.32(17)
Ba1 Ba1 O3 C3 2_665 . 95.88(18)
O4 Ba1 O3 Ni1 2_565 . 173.25(15)
O9 Ba1 O3 Ni1 . . 83.1(2)
O12 Ba1 O3 Ni1 . . 31.10(15)
O11 Ba1 O3 Ni1 . . 103.85(17)
O4 Ba1 O3 Ni1 . . -176.8(2)
O10 Ba1 O3 Ni1 2_665 . -50.42(15)
O6 Ba1 O3 Ni1 . . -57.4(2)
O10 Ba1 O3 Ni1 . . -114.19(16)
O5 Ba1 O3 Ni1 . . -3.1(2)
Ba1 Ba1 O3 Ni1 2_565 . 177.60(17)
Ba1 Ba1 O3 Ni1 2_665 . -83.20(16)
O3 C3 O4 Ba1 . 2_565 164.6(3)
C2 C3 O4 Ba1 . 2_565 -17.6(6)
O3 C3 O4 Ba1 . . 4.6(3)
C2 C3 O4 Ba1 . . -177.6(3)
O4 Ba1 O4 C3 2_565 . 167.4(3)
O9 Ba1 O4 C3 . . 125.3(2)
O12 Ba1 O4 C3 . . 25.2(2)
O11 Ba1 O4 C3 . . 85.2(2)
O10 Ba1 O4 C3 2_665 . -53.1(2)
O6 Ba1 O4 C3 . . -128.2(2)
O10 Ba1 O4 C3 . . -117.8(2)
O5 Ba1 O4 C3 . . -25.5(4)
O3 Ba1 O4 C3 . . -2.40(18)
Ba1 Ba1 O4 C3 2_565 . 167.4(3)
Ba1 Ba1 O4 C3 2_665 . -85.4(2)
O4 Ba1 O4 Ba1 2_565 2_565 0.0
O9 Ba1 O4 Ba1 . 2_565 -42.05(14)
O12 Ba1 O4 Ba1 . 2_565 -142.18(9)
O11 Ba1 O4 Ba1 . 2_565 -82.17(10)
O10 Ba1 O4 Ba1 2_665 2_565 139.51(9)
O6 Ba1 O4 Ba1 . 2_565 64.45(17)
O10 Ba1 O4 Ba1 . 2_565 74.84(10)
O5 Ba1 O4 Ba1 . 2_565 167.2(3)
O3 Ba1 O4 Ba1 . 2_565 -169.75(16)
Ba1 Ba1 O4 Ba1 2_665 2_565 107.29(9)
O7 N1 O5 Ba1 . . 173.2(3)
O6 N1 O5 Ba1 . . -7.1(4)
O4 Ba1 O5 N1 2_565 . 51.7(3)
O9 Ba1 O5 N1 . . 91.6(2)
O12 Ba1 O5 N1 . . -168.9(3)
O11 Ba1 O5 N1 . . 140.4(2)
O4 Ba1 O5 N1 . . -113.5(3)
O10 Ba1 O5 N1 2_665 . -84.0(2)
O6 Ba1 O5 N1 . . 4.0(2)
O10 Ba1 O5 N1 . . -24.4(2)
O3 Ba1 O5 N1 . . -132.6(2)
Ba1 Ba1 O5 N1 2_565 . 45.4(3)
Ba1 Ba1 O5 N1 2_665 . -53.3(2)
O7 N1 O6 Ba1 . . -173.2(3)
O5 N1 O6 Ba1 . . 7.2(4)
O4 Ba1 O6 N1 2_565 . -147.7(2)
O9 Ba1 O6 N1 . . -76.0(2)
O12 Ba1 O6 N1 . . 2.7(2)
O11 Ba1 O6 N1 . . -73.8(3)
O4 Ba1 O6 N1 . . 156.57(19)
O10 Ba1 O6 N1 2_665 . 72.1(2)
O10 Ba1 O6 N1 . . 145.4(2)
O5 Ba1 O6 N1 . . -3.9(2)
O3 Ba1 O6 N1 . . 79.0(3)
Ba1 Ba1 O6 N1 2_565 . -169.14(19)
Ba1 Ba1 O6 N1 2_665 . 107.7(2)
O4 Ba1 O10 Ba1 2_565 2_665 175.06(11)
O9 Ba1 O10 Ba1 . 2_665 -125.85(9)
O12 Ba1 O10 Ba1 . 2_665 1.48(17)
O11 Ba1 O10 Ba1 . 2_665 143.69(10)
O4 Ba1 O10 Ba1 . 2_665 106.23(10)
O10 Ba1 O10 Ba1 2_665 2_665 0.0
O6 Ba1 O10 Ba1 . 2_665 -80.96(10)
O5 Ba1 O10 Ba1 . 2_665 -59.75(10)
O3 Ba1 O10 Ba1 . 2_665 66.35(9)
Ba1 Ba1 O10 Ba1 2_565 2_665 139.47(9)
