#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:31:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709039.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_7709039
loop_
_publ_author_name
'Fonseca de Lima, Juliana'
'Moreno, Fernanda V. S.'
'Menezes, Bruno A. T.'
'da Silva Barbosa, Jader'
'Waddington, Matthew C.'
'Franklin, Siân A'
'Clarkson, Guy J.'
'Walker, Marc'
'Serra, Osvaldo A.'
'Walton, Richard I.'
_publ_section_title
;
 Investigation of the preparation and reactivity of metal-organic
 frameworks of cerium and pyridine-2,4,6-tricarboxylate.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              145
_journal_page_last               155
_journal_paper_doi               10.1039/d1dt03514b
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C8 H2 N Na3 O6'
_chemical_formula_sum            'C8 H2 N Na3 O6'
_chemical_formula_weight         277.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-20
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2021-09-20 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.590(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.42187(8)
_cell_length_b                   16.9689(4)
_cell_length_c                   15.1988(4)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4890
_cell_measurement_theta_min      4.6660
_cell_volume                     882.18(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3046
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   60.00    --  -16.15 -99.00  30.00   45
  2  ω     -7.00  92.00   1.00   60.00    --   17.24  37.00 -60.00   99
  3  ω     34.00 104.00   1.00   60.00    --   17.24-178.00-120.00   70
  4  ω    -11.00  90.00   1.00   60.00    --   17.24  57.00   0.00  101
  5  ω    -59.00  50.00   1.00   60.00    --   17.24 -77.00-120.00  109
  6  ω    -40.00  58.00   1.00   60.00    --  -16.15  37.00   0.00   98
  7  ω   -103.00 -55.00   1.00   60.00    --  -16.15 178.00 -60.00   48
  8  ω    -20.00  25.00   1.00   60.00    --  -16.15 -99.00   0.00   45
  9  ω    -20.00  58.00   1.00   60.00    --   17.24 -99.00 -60.00   78
 10  ω    -11.00  90.00   1.00   60.00    --   17.24  57.00-180.00  101
 11  ω    -59.00  47.00   1.00   60.00    --   17.24 -77.00 -60.00  106
 12  ω    -20.00  58.00   1.00   60.00    --   17.24 -99.00  90.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0181264000
_diffrn_orient_matrix_UB_12      0.0060074000
_diffrn_orient_matrix_UB_13      -0.0458919000
_diffrn_orient_matrix_UB_21      0.2041658000
_diffrn_orient_matrix_UB_22      0.0057283000
_diffrn_orient_matrix_UB_23      0.0062907000
_diffrn_orient_matrix_UB_31      0.0312086000
_diffrn_orient_matrix_UB_32      -0.0409724000
_diffrn_orient_matrix_UB_33      -0.0058398000
_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  0.0229
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12566
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.770
_diffrn_reflns_theta_min         3.600
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
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    2.086
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
Flack x: -0.07(7) Shelx 2018
Hooft y: -0.08(7) Olex2
Not really important as interested in the structure and not the handedness of the crystal
;
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+0.3737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                2735
_reflns_number_total             2773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03514b2.cif
_cod_data_source_block           rwj14
_cod_depositor_comments
'Adding full bibliography for 7709038--7709041.cif.'
_cod_original_cell_volume        882.19(3)
_cod_database_code               7709039
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 O8 Ce'
_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.
;
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7)
;
_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 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.703
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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_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
Na3 Na -0.0049(2) 0.31009(5) 0.40109(5) 0.01138(15) Uani 1 1 d . . . . .
Na2 Na 0.3767(2) 0.52206(4) 0.25754(6) 0.01298(16) Uani 1 1 d . . . . .
Na4 Na 0.9523(2) 0.69834(4) 0.20894(5) 0.01101(15) Uani 1 1 d . . . . .
O9A O 0.4121(4) 0.37790(8) 0.63688(9) 0.0116(2) Uani 1 1 d . . . . .
O1B O 1.0115(4) 0.71156(8) 0.38835(9) 0.0121(3) Uani 1 1 d . . . . .
O8A O 0.9487(5) 0.59058(8) 0.78578(9) 0.0158(3) Uani 1 1 d . . . . .
O1A O 0.8891(4) 0.59851(8) 0.31825(9) 0.0119(3) Uani 1 1 d . . . . .
O8B O 0.9659(4) 0.70940(8) 0.72351(9) 0.0116(2) Uani 1 1 d . . . . .
O9B O 0.4978(4) 0.36220(8) 0.49229(10) 0.0127(3) Uani 1 1 d . . . . .
N5 N 0.7245(4) 0.52351(9) 0.63276(10) 0.0090(3) Uani 1 1 d . . . . .
C1 C 0.9233(5) 0.63997(10) 0.38696(11) 0.0077(3) Uani 1 1 d . . . . .
C8 C 0.9261(5) 0.63608(10) 0.72074(11) 0.0088(3) Uani 1 1 d . . . . .
C9 C 0.5126(5) 0.40115(10) 0.56218(12) 0.0087(3) Uani 1 1 d . . . . .
C2 C 0.8513(5) 0.59916(10) 0.47366(12) 0.0081(3) Uani 1 1 d . . . . .
C4 C 0.6647(5) 0.48555(10) 0.55633(12) 0.0083(3) Uani 1 1 d . . . . .
C3 C 0.7355(5) 0.52059(10) 0.47564(12) 0.0089(3) Uani 1 1 d . . . . .
H3 H 0.705297 0.491311 0.422610 0.011 Uiso 1 1 calc R U . . .
C7 C 0.9026(5) 0.63964(10) 0.55314(12) 0.0083(3) Uani 1 1 d . . . . .
H7 H 0.974576 0.693712 0.554003 0.010 Uiso 1 1 calc R U . . .
C6 C 0.8456(5) 0.59867(10) 0.63104(11) 0.0083(3) 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'
Na Na 0.0362 0.0249 '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'
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
_geom_angle_publ_flag
Na3 Na3 Na3 180.0 1_655 1_455 ?
Na3 Na3 Na4 62.968(15) 1_455 3_345 ?
Na3 Na3 Na4 117.032(15) 1_655 3_345 ?
Na3 Na3 Na4 64.698(15) 1_655 3_445 ?
Na3 Na3 Na4 115.303(15) 1_455 3_445 ?
Na4 Na3 Na4 52.335(13) 3_445 3_345 ?
O1B Na3 Na3 43.52(4) 3_445 1_655 ?
O1B Na3 Na3 45.58(4) 3_345 1_455 ?
O1B Na3 Na3 134.42(4) 3_345 1_655 ?
O1B Na3 Na3 136.48(4) 3_445 1_455 ?
O1B Na3 Na4 83.54(4) 3_345 3_445 ?
O1B Na3 Na4 45.02(4) 3_445 3_445 ?
O1B Na3 Na4 86.48(4) 3_445 3_345 ?
O1B Na3 Na4 43.64(4) 3_345 3_345 ?
O1B Na3 O1B 90.90(5) 3_345 3_445 ?
O1B Na3 O8A 113.62(6) 3_345 2_464 ?
O1B Na3 O8B 79.97(5) 3_345 2_464 ?
O1B Na3 O8B 81.08(5) 3_445 2_464 ?
O1B Na3 O9B 78.51(5) 3_345 1_455 ?
O1B Na3 C8 100.44(5) 3_445 2_464 ?
O1B Na3 C8 96.17(5) 3_345 2_464 ?
O8A Na3 Na3 87.41(4) 2_464 1_455 ?
O8A Na3 Na3 92.59(4) 2_464 1_655 ?
O8A Na3 Na4 79.32(4) 2_464 3_445 ?
O8A Na3 Na4 77.16(4) 2_464 3_345 ?
O8A Na3 O1B 116.72(6) 2_464 3_445 ?
O8A Na3 O8B 50.90(4) 2_464 2_464 ?
O8A Na3 C8 25.43(5) 2_464 2_464 ?
O8B Na3 Na3 90.53(4) 2_464 1_655 ?
O8B Na3 Na3 89.47(4) 2_464 1_455 ?
O8B Na3 Na4 36.43(3) 2_464 3_345 ?
O8B Na3 Na4 36.05(3) 2_464 3_445 ?
O8B Na3 C8 25.55(4) 2_464 2_464 ?
O9B Na3 Na3 136.63(4) 1_455 1_655 ?
O9B Na3 Na3 43.37(4) 1_455 1_455 ?
O9B Na3 Na3 135.66(4) . 1_455 ?
O9B Na3 Na3 44.34(4) . 1_655 ?
O9B Na3 Na4 161.37(5) . 3_345 ?
O9B Na3 Na4 158.67(4) 1_455 3_445 ?
O9B Na3 Na4 106.33(4) 1_455 3_345 ?
O9B Na3 Na4 109.04(4) . 3_445 ?
O9B Na3 O1B 145.65(6) 1_455 3_445 ?
O9B Na3 O1B 144.66(6) . 3_345 ?
O9B Na3 O1B 77.60(5) . 3_445 ?
O9B Na3 O8A 101.31(6) . 2_464 ?
O9B Na3 O8A 97.35(6) 1_455 2_464 ?
O9B Na3 O8B 127.79(5) 1_455 2_464 ?
O9B Na3 O8B 129.58(6) . 2_464 ?
O9B Na3 O9B 92.29(6) . 1_455 ?
O9B Na3 C8 118.62(6) . 2_464 ?
O9B Na3 C8 113.05(6) 1_455 2_464 ?
C8 Na3 Na3 93.17(4) 2_464 1_655 ?
C8 Na3 Na3 86.83(4) 2_464 1_455 ?
C8 Na3 Na4 57.39(4) 2_464 3_445 ?
C8 Na3 Na4 54.59(4) 2_464 3_345 ?
Na2 Na2 Na2 180.0 1_455 1_655 ?
Na2 Na2 Na4 57.140(17) 1_655 . ?
Na2 Na2 Na4 122.862(17) 1_455 . ?
Na4 Na2 Na2 65.077(18) 1_455 1_455 ?
Na4 Na2 Na2 114.924(18) 1_455 1_655 ?
Na4 Na2 Na4 57.784(17) 1_455 . ?
O9A Na2 Na2 86.06(4) 2_564 1_655 ?
O9A Na2 Na2 93.94(4) 2_564 1_455 ?
O9A Na2 Na4 42.49(4) 2_564 . ?
O9A Na2 Na4 43.37(4) 2_564 1_455 ?
O9A Na2 O8A 122.32(5) 2_564 2_564 ?
O9A Na2 N5 76.19(5) 2_564 2_464 ?
O8A Na2 Na2 134.80(4) 2_564 1_455 ?
O8A Na2 Na2 127.01(4) 2_464 1_655 ?
O8A Na2 Na2 52.99(4) 2_464 1_455 ?
O8A Na2 Na2 45.20(4) 2_564 1_655 ?
O8A Na2 Na4 175.74(5) 2_464 . ?
O8A Na2 Na4 118.06(5) 2_464 1_455 ?
O8A Na2 Na4 102.33(4) 2_564 . ?
O8A Na2 Na4 160.10(4) 2_564 1_455 ?
O8A Na2 O9A 134.23(6) 2_464 2_564 ?
O8A Na2 O8A 81.81(5) 2_464 2_564 ?
O8A Na2 N5 115.66(5) 2_564 2_464 ?
O8A Na2 N5 58.04(5) 2_464 2_464 ?
O1A Na2 Na2 136.78(4) 1_455 1_655 ?
O1A Na2 Na2 42.65(4) . 1_655 ?
O1A Na2 Na2 137.35(4) . 1_455 ?
O1A Na2 Na2 43.22(4) 1_455 1_455 ?
O1A Na2 Na4 44.58(4) 1_455 1_455 ?
O1A Na2 Na4 84.78(4) . 1_455 ?
O1A Na2 Na4 91.16(4) 1_455 . ?
O1A Na2 Na4 39.61(4) . . ?
O1A Na2 O9A 87.84(5) 1_455 2_564 ?
O1A Na2 O9A 82.10(5) . 2_564 ?
O1A Na2 O8A 146.95(6) 1_455 2_564 ?
O1A Na2 O8A 78.64(5) . 2_564 ?
O1A Na2 O8A 143.54(6) . 2_464 ?
O1A Na2 O8A 85.80(6) 1_455 2_464 ?
O1A Na2 O1A 94.13(5) 1_455 . ?
O1A Na2 N5 96.17(6) . 2_564 ?
O1A Na2 N5 150.74(6) 1_455 2_564 ?
O1A Na2 N5 82.23(5) 1_455 2_464 ?
O1A Na2 N5 158.09(6) . 2_464 ?
N5 Na2 Na2 43.21(3) 2_464 1_455 ?
N5 Na2 Na2 58.74(4) 2_564 1_655 ?
N5 Na2 Na2 121.25(4) 2_564 1_455 ?
N5 Na2 Na2 136.78(3) 2_464 1_655 ?
N5 Na2 Na4 79.77(4) 2_564 . ?
N5 Na2 Na4 118.60(4) 2_464 . ?
N5 Na2 Na4 109.32(5) 2_564 1_455 ?
N5 Na2 Na4 77.46(4) 2_464 1_455 ?
N5 Na2 O9A 66.66(5) 2_564 2_564 ?
N5 Na2 O8A 62.22(5) 2_564 2_564 ?
N5 Na2 O8A 101.49(5) 2_564 2_464 ?
N5 Na2 N5 78.04(5) 2_564 2_464 ?
Na2 Na4 Na3 116.68(3) 1_655 3 ?
Na2 Na4 Na3 90.98(2) . 3 ?
Na2 Na4 Na2 57.784(17) 1_655 . ?
Na2 Na4 Na4 114.924(18) 1_655 1_455 ?
Na2 Na4 Na4 65.077(18) 1_655 1_655 ?
Na4 Na4 Na3 64.697(15) 1_455 3 ?
Na4 Na4 Na3 115.303(15) 1_655 3 ?
Na4 Na4 Na2 57.140(17) 1_455 . ?
Na4 Na4 Na2 122.861(17) 1_655 . ?
Na4 Na4 Na4 180.0 1_655 1_455 ?
O9A Na4 Na3 106.12(4) 2_564 3 ?
O9A Na4 Na3 157.31(4) 2_664 3 ?
O9A Na4 Na2 86.89(4) 2_564 1_655 ?
O9A Na4 Na2 90.87(4) 2_664 . ?
O9A Na4 Na2 47.48(4) 2_664 1_655 ?
O9A Na4 Na2 42.89(4) 2_564 . ?
O9A Na4 Na4 133.42(4) 2_664 1_455 ?
O9A Na4 Na4 46.58(4) 2_664 1_655 ?
O9A Na4 Na4 42.99(4) 2_564 1_455 ?
O9A Na4 Na4 137.01(4) 2_564 1_655 ?
O9A Na4 O9A 90.43(5) 2_664 2_564 ?
O9A Na4 O1B 118.74(5) 2_664 . ?
O9A Na4 O1B 121.00(5) 2_564 . ?
O9A Na4 O1A 90.49(5) 2_664 . ?
O9A Na4 O8B 84.37(5) 2_664 4_564 ?
O9A Na4 C1 106.92(5) 2_664 . ?
O9A Na4 C1 100.95(5) 2_564 . ?
O1B Na4 Na3 39.16(3) . 3 ?
O1B Na4 Na2 80.58(4) . 1_655 ?
O1B Na4 Na2 83.77(4) . . ?
O1B Na4 Na4 87.35(3) . 1_655 ?
O1B Na4 Na4 92.65(3) . 1_455 ?
O1B Na4 C1 25.55(4) . . ?
O1A Na4 Na3 77.00(4) . 3 ?
O1A Na4 Na2 38.88(4) . . ?
O1A Na4 Na2 43.13(4) . 1_655 ?
O1A Na4 Na4 96.31(4) . 1_655 ?
O1A Na4 Na4 83.69(4) . 1_455 ?
O1A Na4 O9A 81.76(5) . 2_564 ?
O1A Na4 O1B 50.99(5) . . ?
O1A Na4 C1 25.52(5) . . ?
O8B Na4 Na3 44.06(4) 4_464 3 ?
O8B Na4 Na3 85.37(4) 4_564 3 ?
O8B Na4 Na2 152.18(5) 4_464 1_655 ?
O8B Na4 Na2 98.14(4) 4_464 . ?
O8B Na4 Na2 157.67(5) 4_564 . ?
O8B Na4 Na2 104.54(4) 4_564 1_655 ?
O8B Na4 Na4 137.92(4) 4_564 1_455 ?
O8B Na4 Na4 42.08(4) 4_564 1_655 ?
O8B Na4 Na4 43.42(4) 4_464 1_455 ?
O8B Na4 Na4 136.58(4) 4_464 1_655 ?
O8B Na4 O9A 157.18(6) 4_464 2_664 ?
O8B Na4 O9A 82.26(5) 4_464 2_564 ?
O8B Na4 O9A 158.38(6) 4_564 2_564 ?
O8B Na4 O1B 83.22(5) 4_464 . ?
O8B Na4 O1B 79.51(5) 4_564 . ?
O8B Na4 O1A 119.16(6) 4_564 . ?
O8B Na4 O1A 109.65(6) 4_464 . ?
O8B Na4 O8B 94.49(5) 4_464 4_564 ?
O8B Na4 C1 95.71(5) 4_464 . ?
O8B Na4 C1 100.64(5) 4_564 . ?
C1 Na4 Na3 55.43(4) . 3 ?
C1 Na4 Na2 59.91(4) . . ?
C1 Na4 Na2 61.29(4) . 1_655 ?
C1 Na4 Na4 93.47(4) . 1_655 ?
C1 Na4 Na4 86.53(4) . 1_455 ?
Na4 O9A Na2 94.62(5) 2_565 2_565 ?
Na4 O9A Na2 89.15(5) 2_465 2_565 ?
Na4 O9A Na4 90.43(5) 2_465 2_565 ?
C9 O9A Na2 117.90(11) . 2_565 ?
C9 O9A Na4 110.00(11) . 2_565 ?
C9 O9A Na4 143.31(12) . 2_465 ?
Na3 O1B Na3 90.90(5) 3_655 3 ?
Na3 O1B Na4 95.82(5) 3 . ?
Na3 O1B Na4 99.92(5) 3_655 . ?
C1 O1B Na3 149.13(13) . 3_655 ?
C1 O1B Na3 119.38(12) . 3 ?
C1 O1B Na4 83.83(10) . . ?
Na3 O8A Na2 129.67(7) 2_665 2_665 ?
Na3 O8A Na2 128.56(7) 2_665 2_565 ?
Na2 O8A Na2 81.81(5) 2_665 2_565 ?
C8 O8A Na3 98.20(11) . 2_665 ?
C8 O8A Na2 106.00(12) . 2_565 ?
C8 O8A Na2 111.44(12) . 2_665 ?
Na2 O1A Na2 94.13(5) 1_655 . ?
Na2 O1A Na4 92.29(6) 1_655 . ?
Na2 O1A Na4 101.51(6) . . ?
C1 O1A Na2 126.06(12) . 1_655 ?
C1 O1A Na2 133.14(12) . . ?
C1 O1A Na4 99.92(11) . . ?
Na4 O8B Na3 100.41(6) 4_465 2_665 ?
Na4 O8B Na3 99.88(5) 4_565 2_665 ?
Na4 O8B Na4 94.50(5) 4_565 4_465 ?
C8 O8B Na3 85.04(10) . 2_665 ?
C8 O8B Na4 138.70(13) . 4_565 ?
C8 O8B Na4 125.18(12) . 4_465 ?
Na3 O9B Na3 92.29(6) . 1_655 ?
C9 O9B Na3 135.32(12) . . ?
C9 O9B Na3 132.39(12) . 1_655 ?
Na2 N5 Na2 78.04(5) 2_565 2_665 ?
C4 N5 Na2 117.67(11) . 2_565 ?
C4 N5 Na2 121.27(11) . 2_665 ?
C4 N5 C6 118.70(15) . . ?
C6 N5 Na2 91.87(10) . 2_665 ?
C6 N5 Na2 118.88(12) . 2_565 ?
O1B C1 Na4 70.62(10) . . ?
O1B C1 O1A 124.86(16) . . ?
O1B C1 C2 118.29(15) . . ?
O1A C1 Na4 54.56(9) . . ?
O1A C1 C2 116.85(15) . . ?
C2 C1 Na4 169.50(12) . . ?
O8A C8 Na3 56.37(9) . 2_665 ?
O8A C8 C6 117.04(15) . . ?
O8B C8 Na3 69.42(10) . 2_665 ?
O8B C8 O8A 125.48(16) . . ?
O8B C8 C6 117.48(15) . . ?
C6 C8 Na3 171.28(12) . 2_665 ?
O9A C9 C4 116.65(15) . . ?
O9B C9 O9A 126.48(16) . . ?
O9B C9 C4 116.87(16) . . ?
C3 C2 C1 120.67(15) . . ?
C3 C2 C7 118.79(16) . . ?
C7 C2 C1 120.54(15) . . ?
N5 C4 C9 116.40(15) . . ?
N5 C4 C3 122.24(15) . . ?
C3 C4 C9 121.36(15) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.05(15) . . ?
C4 C3 H3 120.5 . . ?
C2 C7 H7 120.9 . . ?
C6 C7 C2 118.23(15) . . ?
C6 C7 H7 120.9 . . ?
N5 C6 C8 115.30(15) . . ?
N5 C6 C7 122.84(15) . . ?
C7 C6 C8 121.84(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na3 Na3 3.42186(8) 1_655 ?
Na3 Na3 3.42189(8) 1_455 ?
Na3 Na4 3.8505(10) 3_445 ?
Na3 Na4 3.9080(10) 3_345 ?
Na3 O1B 2.4442(16) 3_445 ?
Na3 O1B 2.3565(16) 3_345 ?
Na3 O8A 2.4335(16) 2_464 ?
Na3 O8B 2.7182(16) 2_464 ?
Na3 O9B 2.3936(16) 1_455 ?
Na3 O9B 2.3517(16) . ?
Na3 C8 2.8926(19) 2_464 ?
Na2 Na2 3.42187(8) 1_455 ?
Na2 Na2 3.42188(7) 1_655 ?
Na2 Na4 3.3974(10) 1_455 ?
Na2 Na4 3.6679(11) . ?
Na2 O9A 2.5043(15) 2_564 ?
Na2 O8A 2.7608(17) 2_564 ?
Na2 O8A 2.4532(17) 2_464 ?
Na2 O1A 2.3246(16) 1_455 ?
Na2 O1A 2.3493(16) . ?
Na2 N5 2.3951(17) 2_564 ?
Na2 N5 2.9901(17) 2_464 ?
Na4 Na4 3.42188(8) 1_455 ?
Na4 Na4 3.42186(7) 1_655 ?
Na4 O9A 2.4856(16) 2_564 ?
Na4 O9A 2.3333(16) 2_664 ?
Na4 O1B 2.7379(15) . ?
Na4 O1A 2.3867(15) . ?
Na4 O8B 2.3004(15) 4_464 ?
Na4 O8B 2.3594(16) 4_564 ?
Na4 C1 2.8856(19) . ?
O9A C9 1.259(2) . ?
O1B C1 1.252(2) . ?
O8A C8 1.255(2) . ?
O1A C1 1.262(2) . ?
O8B C8 1.252(2) . ?
O9B C9 1.251(2) . ?
N5 C4 1.339(2) . ?
N5 C6 1.342(2) . ?
C1 C2 1.515(2) . ?
C8 C6 1.522(2) . ?
C9 C4 1.527(2) . ?
C2 C3 1.391(2) . ?
C2 C7 1.396(2) . ?
C4 C3 1.390(2) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.391(2) . ?
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
_geom_torsion_publ_flag
Na3 O1B C1 Na4 93.22(9) 3 . . . ?
Na3 O1B C1 Na4 -99.0(2) 3_655 . . . ?
Na3 O1B C1 O1A 99.33(18) 3 . . . ?
Na3 O1B C1 O1A -92.9(3) 3_655 . . . ?
Na3 O1B C1 C2 87.1(3) 3_655 . . . ?
Na3 O1B C1 C2 -80.69(16) 3 . . . ?
Na3 O8A C8 O8B 7.0(2) 2_665 . . . ?
Na3 O8A C8 C6 -173.38(12) 2_665 . . . ?
Na3 O8B C8 O8A -6.19(19) 2_665 . . . ?
Na3 O8B C8 C6 174.15(14) 2_665 . . . ?
Na3 O9B C9 O9A -111.97(19) 1_655 . . . ?
Na3 O9B C9 O9A 66.8(3) . . . . ?
Na3 O9B C9 C4 68.6(2) 1_655 . . . ?
Na3 O9B C9 C4 -112.68(17) . . . . ?
Na2 O9A C9 O9B -170.15(14) 2_565 . . . ?
Na2 O9A C9 C4 9.33(19) 2_565 . . . ?
Na2 O8A C8 Na3 134.14(10) 2_565 . . 2_665 ?
Na2 O8A C8 Na3 -138.54(12) 2_665 . . 2_665 ?
Na2 O8A C8 O8B 141.10(17) 2_565 . . . ?
Na2 O8A C8 O8B -131.58(16) 2_665 . . . ?
Na2 O8A C8 C6 -39.24(17) 2_565 . . . ?
Na2 O8A C8 C6 48.08(18) 2_665 . . . ?
Na2 O1A C1 Na4 -116.21(15) . . . . ?
Na2 O1A C1 Na4 100.22(13) 1_655 . . . ?
Na2 O1A C1 O1B 93.15(19) 1_655 . . . ?
Na2 O1A C1 O1B -123.29(18) . . . . ?
Na2 O1A C1 C2 -86.83(18) 1_655 . . . ?
Na2 O1A C1 C2 56.7(2) . . . . ?
Na2 N5 C4 C9 -22.48(18) 2_565 . . . ?
Na2 N5 C4 C9 70.09(17) 2_665 . . . ?
Na2 N5 C4 C3 -110.06(16) 2_665 . . . ?
Na2 N5 C4 C3 157.38(13) 2_565 . . . ?
Na2 N5 C6 C8 27.91(19) 2_565 . . . ?
Na2 N5 C6 C8 -49.45(14) 2_665 . . . ?
Na2 N5 C6 C7 -153.37(13) 2_565 . . . ?
Na2 N5 C6 C7 129.26(15) 2_665 . . . ?
Na4 O9A C9 O9B -37.1(3) 2_465 . . . ?
Na4 O9A C9 O9B 83.01(19) 2_565 . . . ?
Na4 O9A C9 C4 142.37(16) 2_465 . . . ?
Na4 O9A C9 C4 -97.52(14) 2_565 . . . ?
Na4 O1B C1 O1A 6.11(17) . . . . ?
Na4 O1B C1 C2 -173.91(14) . . . . ?
Na4 O1A C1 O1B -7.1(2) . . . . ?
Na4 O1A C1 C2 172.94(12) . . . . ?
Na4 O8B C8 Na3 99.34(16) 4_565 . . 2_665 ?
Na4 O8B C8 Na3 -99.25(11) 4_465 . . 2_665 ?
Na4 O8B C8 O8A -105.4(2) 4_465 . . . ?
Na4 O8B C8 O8A 93.1(2) 4_565 . . . ?
Na4 O8B C8 C6 -86.5(2) 4_565 . . . ?
Na4 O8B C8 C6 74.90(18) 4_465 . . . ?
Na4 C1 C2 C3 30.4(7) . . . . ?
Na4 C1 C2 C7 -150.0(6) . . . . ?
O9A C9 C4 N5 8.3(2) . . . . ?
O9A C9 C4 C3 -171.54(16) . . . . ?
O1B C1 C2 C3 177.13(17) . . . . ?
O1B C1 C2 C7 -3.3(2) . . . . ?
O8A C8 C6 N5 13.8(2) . . . . ?
O8A C8 C6 C7 -164.98(17) . . . . ?
O1A C1 C2 C3 -2.9(2) . . . . ?
O1A C1 C2 C7 176.68(16) . . . . ?
O8B C8 C6 N5 -166.56(16) . . . . ?
O8B C8 C6 C7 14.7(2) . . . . ?
O9B C9 C4 N5 -172.15(15) . . . . ?
O9B C9 C4 C3 8.0(2) . . . . ?
N5 C4 C3 C2 -3.7(3) . . . . ?
C1 C2 C3 C4 -178.74(15) . . . . ?
C1 C2 C7 C6 -177.84(15) . . . . ?
C9 C4 C3 C2 176.14(16) . . . . ?
C2 C7 C6 N5 -3.5(2) . . . . ?
C2 C7 C6 C8 175.09(15) . . . . ?
C4 N5 C6 C8 -177.04(14) . . . . ?
C4 N5 C6 C7 1.7(2) . . . . ?
C3 C2 C7 C6 1.7(2) . . . . ?
C7 C2 C3 C4 1.7(2) . . . . ?
C6 N5 C4 C9 -177.82(15) . . . . ?
C6 N5 C4 C3 2.0(3) . . . . ?
