#------------------------------------------------------------------------------
#$Date: 2023-06-20 11:17:05 +0300 (Tue, 20 Jun 2023) $
#$Revision: 284503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107396.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_8107396
loop_
_publ_author_name
'Huang, Guang'
'Xing, Yalong'
_publ_section_title
;
 Crystal structure of poly[di-µ2-aqua-aqua-nitrato-κ2
 O,O′-(µ3-2-nitroisophthalato-κ4
 O,O′:O″:O′″)barium(II)natrium(II)]
 monohydrate, C8H11BaN2NaO13
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              207
_journal_page_last               209
_journal_paper_doi               10.1515/ncrs-2022-0545
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C8 H9 Ba N2 Na O12, H2 O'
_chemical_formula_sum            'C8 H11 Ba N2 Na O13'
_chemical_formula_weight         503.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                106.813(7)
_cell_angle_beta                 98.508(6)
_cell_angle_gamma                107.024(7)
_cell_formula_units_Z            2
_cell_length_a                   7.4892(6)
_cell_length_b                   9.9140(9)
_cell_length_c                   11.3274(7)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    292.6(6)
_cell_measurement_theta_max      29.1150
_cell_measurement_theta_min      2.9500
_cell_volume                     744.53(12)
_computing_cell_refinement
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_data_collection
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_data_reduction
'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015) [1]'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [4]'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.6(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -58.00  33.00   1.00    1.00    --   11.90 -57.00-150.00   91
  2  ω    -13.00  74.00   1.00    1.00    --   11.90  77.00 120.00   87
  3  ω    -16.00  82.00   1.00    1.00    --   11.90  57.00   0.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0781150000
_diffrn_orient_matrix_UB_12      -0.0045824000
_diffrn_orient_matrix_UB_13      -0.0275536000
_diffrn_orient_matrix_UB_21      0.0104411000
_diffrn_orient_matrix_UB_22      0.0697884000
_diffrn_orient_matrix_UB_23      -0.0084908000
_diffrn_orient_matrix_UB_31      0.0654028000
_diffrn_orient_matrix_UB_32      0.0386959000
_diffrn_orient_matrix_UB_33      0.0611817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5469
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.295
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2905
_reflns_number_total             3208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0545_suppl.cif
_cod_data_source_block           e06
_cod_original_cell_volume        744.53(11)
_cod_database_code               8107396
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.532
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WB
 0.85 with sigma of 0.02
 Ba1-H2WA \\sim Ba1-H2WB
 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 21.208
_oxdiff_exptl_absorpt_empirical_full_min 0.508
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.72570(3) 0.87498(2) 1.06980(2) 0.01690(8) Uani 1 1 d D . . . .
C1 C 0.5241(5) 0.6783(4) 0.7761(3) 0.0161(8) Uani 1 1 d . . . . .
C2 C 0.3868(5) 0.6013(4) 0.6446(3) 0.0167(8) Uani 1 1 d . . . . .
C3 C 0.3309(6) 0.4464(4) 0.5854(3) 0.0199(8) Uani 1 1 d . . . . .
H3 H 0.370860 0.390036 0.629344 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2167(6) 0.3752(4) 0.4619(3) 0.0219(9) Uani 1 1 d . . . . .
H4 H 0.178149 0.271167 0.424003 0.026 Uiso 1 1 calc R U . . .
C5 C 0.1600(5) 0.4568(4) 0.3950(3) 0.0196(8) Uani 1 1 d . . . . .
H5 H 0.087738 0.407297 0.310749 0.023 Uiso 1 1 calc R U . . .
C6 C 0.2074(5) 0.6121(4) 0.4494(3) 0.0155(8) Uani 1 1 d . . . . .
C7 C 0.1334(5) 0.6949(4) 0.3739(3) 0.0192(8) Uani 1 1 d . . . . .
C8 C 0.3204(5) 0.6805(4) 0.5760(3) 0.0133(7) Uani 1 1 d . . . . .
H1WA H 0.569(7) 0.794(5) 1.271(4) 0.049(15) Uiso 1 1 d . . . . .
H1WB H 0.382(6) 0.794(6) 1.213(6) 0.08(2) Uiso 1 1 d D . . . .
H3WA H 0.134(7) 0.377(5) -0.147(4) 0.039(14) Uiso 1 1 d . . . . .
H3WB H 0.324(10) 0.437(7) -0.149(6) 0.10(2) Uiso 1 1 d . . . . .
N1 N 0.3693(5) 0.8431(3) 0.6401(3) 0.0182(7) Uani 1 1 d . . . . .
N2 N 0.8448(5) 1.2119(3) 1.0303(3) 0.0200(7) Uani 1 1 d . . . . .
Na1 Na 0.2277(2) 0.51207(16) 0.10439(14) 0.0264(4) Uani 1 1 d . . . . .
O1 O 0.6203(4) 0.8153(3) 0.8102(2) 0.0239(6) Uani 1 1 d . . . . .
O1W O 0.4671(5) 0.7566(3) 1.2023(3) 0.0315(7) Uani 1 1 d D . . . .
O2 O 0.5386(4) 0.6000(3) 0.8440(2) 0.0233(6) Uani 1 1 d . . . . .
O2W O 1.0874(5) 0.9586(4) 1.2265(3) 0.0454(9) Uani 1 1 d G . . . .
H2WA H 1.191450 1.023720 1.227558 0.068 Uiso 1 1 d DG U . . .
H2WB H 1.119071 0.929161 1.287239 0.068 Uiso 1 1 d DG U . . .
O3W O 0.2432(5) 0.3836(3) -0.1084(3) 0.0226(6) Uani 1 1 d . . . . .
O3 O 0.1202(4) 0.8188(3) 0.4295(2) 0.0285(7) Uani 1 1 d . . . . .
O4 O 0.0845(4) 0.6295(3) 0.2551(2) 0.0310(7) Uani 1 1 d . . . . .
O4W O 0.7794(5) 0.8825(4) 0.3947(4) 0.0603(12) Uani 1 1 d G . . . .
H4WA H 0.802036 0.967819 0.450951 0.090 Uiso 1 1 d G U . . .
H4WB H 0.888494 0.871829 0.400479 0.090 Uiso 1 1 d G U . . .
O5 O 0.2789(4) 0.8785(3) 0.7193(2) 0.0303(7) Uani 1 1 d . . . . .
O6 O 0.4918(4) 0.9311(3) 0.6125(3) 0.0288(7) Uani 1 1 d . . . . .
O7 O 0.6713(4) 1.1317(3) 1.0091(3) 0.0283(7) Uani 1 1 d . . . . .
O8 O 0.9740(4) 1.1640(3) 1.0650(3) 0.0294(7) Uani 1 1 d . . . . .
O9 O 0.8891(4) 1.3348(3) 1.0167(3) 0.0344(8) Uani 1 1 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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
Na1 Ba1 H1WA 97.4(9) 2_666 .
O3W Ba1 Na1 37.73(6) 2_666 2_666
O3W Ba1 O2 66.19(8) 2_666 .
O3W Ba1 O7 175.40(7) 2_666 .
O3W Ba1 O7 115.71(9) 2_666 2_677
O3W Ba1 O5 119.98(8) 2_666 2_677
O3W Ba1 O8 80.34(9) 2_666 2_777
O3W Ba1 O8 139.60(9) 2_666 .
O3W Ba1 O1W 66.16(10) 2_666 .
O3W Ba1 C1 88.83(9) 2_666 .
O3W Ba1 H1WA 62.7(10) 2_666 .
O2 Ba1 Na1 38.04(6) . 2_666
O2 Ba1 O7 75.50(8) . 2_677
O2 Ba1 O7 109.25(7) . .
O2 Ba1 O8 124.16(7) . .
O2 Ba1 O8 73.30(8) . 2_777
O2 Ba1 C1 23.17(8) . .
O2 Ba1 H1WA 103.8(9) . .
O1 Ba1 Na1 72.33(6) . 2_666
O1 Ba1 O3W 108.58(8) . 2_666
O1 Ba1 O2 45.36(7) . .
O1 Ba1 O7 67.26(8) . .
O1 Ba1 O7 69.36(8) . 2_677
O1 Ba1 O5 129.88(8) . 2_677
O1 Ba1 O8 64.99(8) . 2_777
O1 Ba1 O8 81.46(7) . .
O1 Ba1 O1W 122.67(9) . .
O1 Ba1 C1 22.73(8) . .
O1 Ba1 H1WA 140.5(10) . .
O7 Ba1 Na1 138.74(6) . 2_666
O7 Ba1 Na1 111.33(6) 2_677 2_666
O7 Ba1 O7 61.41(9) . 2_677
O7 Ba1 O8 99.19(8) . 2_777
O7 Ba1 O8 134.35(8) 2_677 2_777
O7 Ba1 O8 43.11(8) . .
O7 Ba1 C1 86.70(8) . .
O7 Ba1 C1 67.31(9) 2_677 .
O7 Ba1 H1WA 80.2(11) 2_677 .
O7 Ba1 H1WA 119.0(10) . .
O5 Ba1 Na1 157.53(6) 2_677 2_666
O5 Ba1 O2 153.14(9) 2_677 .
O5 Ba1 O7 78.81(8) 2_677 2_677
O5 Ba1 O7 63.68(8) 2_677 .
O5 Ba1 O8 70.05(8) 2_677 .
O5 Ba1 O8 132.18(8) 2_677 2_777
O5 Ba1 C1 143.08(9) 2_677 .
O5 Ba1 H1WA 63.7(9) 2_677 .
O8 Ba1 Na1 54.82(6) 2_777 2_666
O8 Ba1 Na1 123.24(6) . 2_666
O8 Ba1 O7 104.52(8) . 2_677
O8 Ba1 O8 68.56(9) . 2_777
O8 Ba1 C1 103.89(8) . .
O8 Ba1 C1 70.89(9) 2_777 .
O8 Ba1 H1WA 139.4(10) 2_777 .
O8 Ba1 H1WA 131.7(9) . .
O1W Ba1 Na1 94.35(7) . 2_666
O1W Ba1 O2 90.41(8) . .
O1W Ba1 O7 64.59(9) . 2_677
O1W Ba1 O7 114.02(9) . .
O1W Ba1 O5 71.38(9) . 2_677
O1W Ba1 O8 146.42(9) . 2_777
O1W Ba1 O8 141.31(8) . .
O1W Ba1 C1 104.87(9) . .
O1W Ba1 H1WA 18.1(10) . .
O2W Ba1 Na1 88.07(8) . 2_666
O2W Ba1 O3W 73.10(9) . 2_666
O2W Ba1 O2 125.45(10) . .
O2W Ba1 O1 128.98(10) . .
O2W Ba1 O7 110.93(9) . .
O2W Ba1 O7 157.96(10) . 2_677
O2W Ba1 O5 79.40(10) . 2_677
O2W Ba1 O8 70.79(8) . .
O2W Ba1 O8 65.23(10) . 2_777
O2W Ba1 O1W 104.98(10) . .
O2W Ba1 C1 134.56(11) . .
O2W Ba1 H1WA 87.2(10) . .
C1 Ba1 Na1 56.24(7) . 2_666
C1 Ba1 H1WA 121.3(9) . .
Ba1 Na1 Ba1 107.03(4) 2_666 1_554
Ba1 Na1 H3WA 55.5(10) 2_666 .
Ba1 Na1 H3WA 88.9(10) 1_554 .
Na1 Na1 Ba1 101.96(5) 2_565 2_666
Na1 Na1 Ba1 108.07(6) 2_565 1_554
Na1 Na1 H3WA 58.2(11) 2_565 .
O3W Na1 Ba1 80.70(8) . 1_554
O3W Na1 Ba1 44.94(7) . 2_666
O3W Na1 Na1 76.41(9) . 2_565
O3W Na1 O2 80.61(10) . 2_666
O3W Na1 O9 80.63(11) . 1_444
O3W Na1 O9 79.24(10) . 2_676
O3W Na1 H3WA 18.3(11) . .
O2 Na1 Ba1 48.37(6) 2_666 2_666
O2 Na1 Ba1 86.25(8) 2_666 1_554
O2 Na1 Na1 150.28(9) 2_666 2_565
O2 Na1 O9 149.57(12) 2_666 2_676
O2 Na1 O9 115.03(11) 2_666 1_444
O2 Na1 H3WA 97.4(11) 2_666 .
O1W Na1 Ba1 130.35(10) 1_554 2_666
O1W Na1 Ba1 32.40(8) 1_554 1_554
O1W Na1 Na1 115.60(11) 1_554 2_565
O1W Na1 O3W 113.08(13) 1_554 .
O1W Na1 O2 90.62(12) 1_554 2_666
O1W Na1 O9 153.12(13) 1_554 1_444
O1W Na1 O9 76.73(11) 1_554 2_676
O1W Na1 H3WA 120.2(10) 1_554 .
O9 Na1 Ba1 68.18(7) 2_676 1_554
O9 Na1 Ba1 148.71(9) 1_444 1_554
O9 Na1 Ba1 122.54(8) 2_676 2_666
O9 Na1 Ba1 75.96(8) 1_444 2_666
O9 Na1 Na1 42.78(7) 1_444 2_565
O9 Na1 Na1 41.02(7) 2_676 2_565
O9 Na1 O9 83.80(10) 1_444 2_676
O9 Na1 H3WA 67.1(10) 2_676 .
O9 Na1 H3WA 66.7(11) 1_444 .
O4 Na1 Ba1 143.10(9) . 2_666
O4 Na1 Ba1 107.91(9) . 1_554
O4 Na1 Na1 78.04(9) . 2_565
O4 Na1 O3W 154.44(12) . .
O4 Na1 O2 123.16(11) . 2_666
O4 Na1 O1W 78.69(12) . 1_554
O4 Na1 O9 81.85(11) . 2_676
O4 Na1 O9 80.38(11) . 1_444
O4 Na1 H3WA 136.2(11) . .
Ba1 O3W H3WA 117(3) 2_666 .
Ba1 O3W H3WB 123(4) 2_666 .
Na1 O3W Ba1 97.33(10) . 2_666
Na1 O3W H3WA 97(3) . .
Na1 O3W H3WB 120(4) . .
H3WA O3W H3WB 101(5) . .
Na1 O2 Ba1 93.59(9) 2_666 .
C1 O2 Ba1 90.0(2) . .
C1 O2 Na1 133.9(3) . 2_666
C1 O1 Ba1 98.2(2) . .
Ba1 O7 Ba1 118.59(9) . 2_677
N2 O7 Ba1 142.3(2) . 2_677
N2 O7 Ba1 99.1(2) . .
N1 O5 Ba1 143.8(2) . 2_677
Ba1 O8 Ba1 111.44(9) . 2_777
N2 O8 Ba1 98.8(2) . .
N2 O8 Ba1 124.5(2) . 2_777
Ba1 O1W H1WA 87(3) . .
Ba1 O1W H1WB 116(4) . .
Na1 O1W Ba1 120.76(13) 1_556 .
Na1 O1W H1WA 131(3) 1_556 .
Na1 O1W H1WB 91(4) 1_556 .
H1WA O1W H1WB 114(5) . .
Na1 O9 Na1 96.20(10) 1_666 2_676
N2 O9 Na1 119.4(3) . 1_666
N2 O9 Na1 143.6(2) . 2_676
C7 O4 Na1 134.9(3) . .
O7 N2 O8 118.9(3) . .
O9 N2 O7 121.0(3) . .
O9 N2 O8 120.1(3) . .
Ba1 O2W H2WA 127.4 . .
Ba1 O2W H2WB 128.0 . .
H2WA O2W H2WB 104.5 . .
O5 N1 C8 115.6(3) . .
O6 N1 O5 125.2(3) . .
O6 N1 C8 119.2(3) . .
C2 C8 N1 118.1(3) . .
C2 C8 C6 123.1(3) . .
C6 C8 N1 118.8(3) . .
C8 C2 C1 122.6(3) . .
C3 C2 C8 117.6(3) . .
C3 C2 C1 119.7(3) . .
C8 C6 C7 124.1(3) . .
C5 C6 C8 116.2(3) . .
C5 C6 C7 119.7(3) . .
O2 C1 Ba1 66.81(18) . .
O2 C1 C2 118.2(3) . .
O1 C1 Ba1 59.06(17) . .
O1 C1 O2 123.4(3) . .
O1 C1 C2 118.4(3) . .
C2 C1 Ba1 164.8(2) . .
H4WA O4W H4WB 104.5 . .
O3 C7 O4 124.4(4) . .
O3 C7 C6 120.2(3) . .
O4 C7 C6 115.4(3) . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.7(4) . .
C4 C3 H3 119.6 . .
C6 C5 H5 119.1 . .
C4 C5 C6 121.9(3) . .
C4 C5 H5 119.1 . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 Na1 3.9175(15) 2_666
Ba1 O3W 2.790(3) 2_666
Ba1 O2 2.934(2) .
Ba1 O1 2.766(3) .
Ba1 O7 2.951(3) 2_677
Ba1 O7 2.941(3) .
Ba1 O5 2.895(2) 2_677
Ba1 O8 2.944(3) .
Ba1 O8 2.954(3) 2_777
Ba1 O1W 2.816(3) .
Ba1 O2W 2.754(3) .
Ba1 C1 3.192(3) .
Ba1 H1WA 2.92(5) .
Na1 Na1 3.754(3) 2_565
Na1 O3W 2.417(3) .
Na1 O2 2.419(3) 2_666
Na1 O1W 2.373(3) 1_554
Na1 O9 2.478(3) 1_444
Na1 O9 2.565(3) 2_676
Na1 O4 2.354(3) .
Na1 H3WA 2.66(4) .
O3W H3WA 0.84(5) .
O3W H3WB 0.94(7) .
O2 C1 1.256(4) .
O1 C1 1.246(4) .
O7 N2 1.253(4) .
O5 N1 1.234(4) .
O8 N2 1.258(4) .
O1W H1WA 0.91(5) .
O1W H1WB 0.83(2) .
O9 N2 1.227(4) .
O3 C7 1.248(4) .
O6 N1 1.214(4) .
O4 C7 1.256(4) .
O2W H2WA 0.8498 .
O2W H2WB 0.8505 .
N1 C8 1.469(4) .
C8 C2 1.391(5) .
C8 C6 1.405(5) .
C2 C1 1.512(5) .
C2 C3 1.388(5) .
C6 C7 1.499(5) .
C6 C5 1.393(5) .
O4W H4WA 0.8499 .
O4W H4WB 0.8500 .
C3 H3 0.9300 .
C3 C4 1.381(5) .
C5 H5 0.9300 .
C5 C4 1.367(5) .
C4 H4 0.9300 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ba1 O2 C1 O1 17.7(4) . . . .
Ba1 O2 C1 C2 -164.0(3) . . . .
Ba1 O1 C1 O2 -19.0(4) . . . .
Ba1 O1 C1 C2 162.7(3) . . . .
Ba1 O7 N2 O8 0.8(3) . . . .
Ba1 O7 N2 O8 179.7(2) 2_677 . . .
Ba1 O7 N2 O9 -179.7(3) . . . .
Ba1 O7 N2 O9 -0.8(6) 2_677 . . .
Ba1 O5 N1 O6 -16.1(6) 2_677 . . .
Ba1 O5 N1 C8 164.0(3) 2_677 . . .
Ba1 O8 N2 O7 122.9(3) 2_777 . . .
Ba1 O8 N2 O7 -0.8(3) . . . .
Ba1 O8 N2 O9 -56.6(4) 2_777 . . .
Ba1 O8 N2 O9 179.6(3) . . . .
Na1 O2 C1 Ba1 -95.0(3) 2_666 . . .
Na1 O2 C1 O1 -77.3(5) 2_666 . . .
Na1 O2 C1 C2 101.0(4) 2_666 . . .
Na1 O9 N2 O7 166.5(2) 1_666 . . .
Na1 O9 N2 O7 -26.8(6) 2_676 . . .
Na1 O9 N2 O8 152.7(3) 2_676 . . .
Na1 O9 N2 O8 -14.0(4) 1_666 . . .
Na1 O4 C7 O3 132.7(4) . . . .
Na1 O4 C7 C6 -48.6(5) . . . .
O5 N1 C8 C2 -74.6(4) . . . .
O5 N1 C8 C6 104.7(4) . . . .
O6 N1 C8 C2 105.6(4) . . . .
O6 N1 C8 C6 -75.2(4) . . . .
N1 C8 C2 C1 -6.9(5) . . . .
N1 C8 C2 C3 176.6(3) . . . .
N1 C8 C6 C7 0.4(5) . . . .
N1 C8 C6 C5 -177.9(3) . . . .
C8 C2 C1 Ba1 56.7(11) . . . .
C8 C2 C1 O2 162.2(4) . . . .
C8 C2 C1 O1 -19.4(5) . . . .
C8 C2 C3 C4 1.3(6) . . . .
C8 C6 C7 O3 -21.0(6) . . . .
C8 C6 C7 O4 160.3(4) . . . .
C8 C6 C5 C4 1.4(6) . . . .
C2 C8 C6 C7 179.6(4) . . . .
C2 C8 C6 C5 1.4(5) . . . .
C2 C3 C4 C5 1.3(6) . . . .
C6 C8 C2 C1 173.9(3) . . . .
C6 C8 C2 C3 -2.6(6) . . . .
C6 C5 C4 C3 -2.7(6) . . . .
C1 C2 C3 C4 -175.4(3) . . . .
C7 C6 C5 C4 -177.0(4) . . . .
C3 C2 C1 Ba1 -126.8(8) . . . .
C3 C2 C1 O2 -21.3(5) . . . .
C3 C2 C1 O1 157.0(4) . . . .
C5 C6 C7 O3 157.3(4) . . . .
C5 C6 C7 O4 -21.4(5) . . . .
