#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/02/2230235.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_2230235
loop_
_publ_author_name
'Barreto Martins, Bianca'
'Bresolin, Leandro'
'Santana Carratu, Vanessa'
'Boneberger Behm, Mariana'
'Bof de Oliveira, Adriano'
_publ_section_title
;
 A one-dimensional coordination polymer constructed from
 isatine-3-oximate and sodium
;
_journal_coeditor_code           BT5520
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m790
_journal_page_last               m791
_journal_paper_doi               10.1107/S1600536811018290
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Na (C8 H5 N2 O2) (H2 O)2], 2C8 H6 N2 O2'
_chemical_formula_moiety         'C8 H9 N2 Na1 O4, 2(C8 H6 N2 O2)'
_chemical_formula_sum            'C24 H21 N6 Na O8'
_chemical_formula_weight         544.448
_chemical_melting_point          507
_chemical_name_systematic
;
catena-poly[[[aquasodium]-di-μ-aqua-[aquasodium]-bis(μ-2-
oxoindoline-2,3-dione 3-oximato)] tetrakis(oxoindoline-2,3-dione 3-oxime)]
;
_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           SHELXL-97
_cell_angle_alpha                95.369(2)
_cell_angle_beta                 102.871(2)
_cell_angle_gamma                102.631(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2987(3)
_cell_length_b                   11.9269(5)
_cell_length_c                   15.0756(6)
_cell_measurement_reflns_used    25159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.09
_cell_volume                     1234.37(9)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker CCD X8 APEXII'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25159
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9775
_exptl_absorpt_correction_T_min  0.9120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0563P)²+0.2220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                4225
_reflns_number_total             7175
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5520.cif
_cod_data_source_block           I
_cod_original_cell_volume        1234.36(9)
_cod_original_formula_sum        'C24 H21 N6 Na1 O8'
_cod_database_code               2230235
_cod_database_fobs_code          2230235
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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1W 0.0994(2) 0.63158(15) 0.01259(17) 0.0687(5) Uani d . 1 1 . .
O O2W 0.3016(4) 0.28216(19) 0.02320(19) 0.1066(8) Uani d . 1 1 . .
H H1WA 0.130(5) 0.663(3) -0.029(3) 0.129(15) Uiso d . 1 1 . .
H H1WB 0.119(6) 0.683(3) 0.063(3) 0.143(16) Uiso d . 1 1 . .
H H2WB 0.198(5) 0.225(3) -0.008(2) 0.104(11) Uiso d . 1 1 . .
H H11 0.940(3) 0.5518(17) 0.2221(14) 0.058(6) Uiso d . 1 1 . .
H H21 -0.432(3) -0.0502(18) 0.0682(15) 0.058(6) Uiso d . 1 1 . .
H H22 0.101(3) 0.409(2) 0.2678(15) 0.072(7) Uiso d . 1 1 . .
H H31 0.157(3) 0.100(2) 0.0853(17) 0.071(7) Uiso d . 1 1 . .
H H32 0.264(4) -0.314(3) 0.283(2) 0.109(10) Uiso d . 1 1 . .
H H2WA 0.412(6) 0.258(3) 0.023(3) 0.157(15) Uiso d . 1 1 . .
Na Na 0.24999(10) 0.47107(6) 0.02804(5) 0.04703(19) Uani d . 1 1 . .
C C11 0.6536(2) 0.53381(15) 0.18198(12) 0.0393(4) Uani d . 1 1 . .
C C12 0.5139(2) 0.54630(13) 0.23926(11) 0.0322(3) Uani d . 1 1 . .
C C13 0.6261(2) 0.57694(13) 0.33425(10) 0.0307(3) Uani d . 1 1 . .
C C14 0.5812(2) 0.60035(15) 0.41768(11) 0.0405(4) Uani d . 1 1 . .
H H14 0.4542 0.5980 0.4200 0.049 Uiso calc R 1 1 . .
C C15 0.7296(3) 0.62728(16) 0.49741(12) 0.0474(4) Uani d . 1 1 . .
H H15 0.7017 0.6430 0.5539 0.057 Uiso calc R 1 1 . .
C C16 0.9194(3) 0.63120(17) 0.49426(12) 0.0473(4) Uani d . 1 1 . .
H H16 1.0167 0.6498 0.5487 0.057 Uiso calc R 1 1 . .
C C17 0.9670(2) 0.60815(16) 0.41194(12) 0.0432(4) Uani d . 1 1 . .
H H17 1.0943 0.6110 0.4100 0.052 Uiso calc R 1 1 . .
C C18 0.8188(2) 0.58075(13) 0.33264(11) 0.0328(3) Uani d . 1 1 . .
N N11 0.83052(19) 0.55582(13) 0.24153(10) 0.0405(3) Uani d . 1 1 . .
N N12 0.33205(18) 0.52849(12) 0.19803(9) 0.0358(3) Uani d . 1 1 . .
O O11 0.61709(18) 0.50974(14) 0.09817(9) 0.0622(4) Uani d . 1 1 . .
O O12 0.21617(15) 0.54444(9) 0.25488(8) 0.0371(3) Uani d . 1 1 . .
C C21 -0.3048(2) 0.11666(15) 0.10061(13) 0.0418(4) Uani d . 1 1 . .
C C22 -0.1543(2) 0.17741(14) 0.18624(12) 0.0374(4) Uani d . 1 1 . .
C C23 -0.1264(2) 0.09011(14) 0.24606(12) 0.0378(4) Uani d . 1 1 . .
C C24 -0.0120(3) 0.09265(16) 0.33278(13) 0.0453(4) Uani d . 1 1 . .
H H24 0.0701 0.1619 0.3660 0.054 Uiso calc R 1 1 . .
C C25 -0.0219(3) -0.01047(18) 0.36947(14) 0.0530(5) Uani d . 1 1 . .
H H25 0.0546 -0.0103 0.4278 0.064 Uiso calc R 1 1 . .
C C26 -0.1445(3) -0.11327(18) 0.32007(16) 0.0592(5) Uani d . 1 1 . .
H H26 -0.1499 -0.1811 0.3463 0.071 Uiso calc R 1 1 . .
C C27 -0.2593(3) -0.11803(16) 0.23284(15) 0.0522(5) Uani d . 1 1 . .
H H27 -0.3406 -0.1877 0.1999 0.063 Uiso calc R 1 1 . .
C C28 -0.2488(2) -0.01592(14) 0.19665(12) 0.0401(4) Uani d . 1 1 . .
C C31 0.1466(3) -0.05497(19) 0.11845(18) 0.0596(6) Uani d . 1 1 . .
C C32 0.2434(3) -0.09228(16) 0.20606(15) 0.0520(5) Uani d . 1 1 . .
C C33 0.3592(3) 0.01207(16) 0.26774(16) 0.0527(5) Uani d . 1 1 . .
C C34 0.4738(3) 0.03367(19) 0.35712(19) 0.0662(6) Uani d . 1 1 . .
H H34 0.4890 -0.0271 0.3902 0.079 Uiso calc R 1 1 . .
C C35 0.5659(3) 0.1486(2) 0.3964(2) 0.0780(8) Uani d . 1 1 . .
H H35 0.6428 0.1653 0.4565 0.094 Uiso calc R 1 1 . .
C C36 0.5420(4) 0.2381(2) 0.3453(3) 0.0875(9) Uani d . 1 1 . .
H H36 0.6042 0.3143 0.3723 0.105 Uiso calc R 1 1 . .
C C37 0.4292(4) 0.2177(2) 0.2559(2) 0.0790(8) Uani d . 1 1 . .
H H37 0.4154 0.2784 0.2226 0.095 Uiso calc R 1 1 . .
C C38 0.3383(3) 0.10472(17) 0.2184(2) 0.0658(7) Uani d . 1 1 . .
N N21 -0.3501(2) 0.00296(13) 0.11123(11) 0.0456(4) Uani d . 1 1 . .
N N22 -0.0782(2) 0.28682(12) 0.19124(10) 0.0413(3) Uani d . 1 1 . .
N N31 0.2124(3) 0.06162(17) 0.12979(17) 0.0685(5) Uani d . 1 1 . .
N N32 0.2115(2) -0.20215(13) 0.20959(12) 0.0518(4) Uani d . 1 1 . .
O O21 -0.37599(19) 0.15939(11) 0.03390(9) 0.0522(3) Uani d . 1 1 . .
O O22 0.05472(18) 0.33089(11) 0.27387(9) 0.0472(3) Uani d . 1 1 . .
O O31 0.0319(3) -0.11626(16) 0.05048(13) 0.0772(5) Uani d . 1 1 . .
O O32 0.3051(2) -0.22606(12) 0.29317(10) 0.0575(4) Uani d . 1 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Na O1W Na . 2_565 101.31(6) ?
Na O1W H1WA . . 108(3) ?
Na O1W H1WA 2_565 . 112(3) ?
Na O1W H1WB . . 118(2) ?
Na O1W H1WB 2_565 . 106(3) ?
H1WA O1W H1WB . . 111(3) ?
Na O2W H2WB . . 114.6(19) ?
Na O2W H2WA . . 130(3) ?
H2WB O2W H2WA . . 109(3) ?
O11 Na O2W 2_665 . 87.67(8) ?
O11 Na O1W 2_665 . 96.19(7) ?
O2W Na O1W . . 162.92(8) ?
O11 Na O1W 2_665 2_565 114.02(7) ?
O2W Na O1W . 2_565 84.53(8) ?
O1W Na O1W . 2_565 78.69(6) ?
O11 Na N12 2_665 . 141.63(5) ?
O2W Na N12 . . 99.06(8) ?
O1W Na N12 . . 88.24(7) ?
O1W Na N12 2_565 . 104.24(7) ?
O11 Na O11 2_665 . 76.20(5) ?
O2W Na O11 . . 77.10(7) ?
O1W Na O11 . . 119.99(6) ?
O1W Na O11 2_565 . 158.74(6) ?
N12 Na O11 . . 68.78(4) ?
O11 Na Na 2_665 2_565 109.62(5) ?
O2W Na Na . 2_565 123.11(7) ?
O1W Na Na . 2_565 40.05(4) ?
O1W Na Na 2_565 2_565 38.64(4) ?
N12 Na Na . 2_565 98.16(4) ?
O11 Na Na . 2_565 158.40(5) ?
O11 Na Na 2_665 2_665 40.34(3) ?
O2W Na Na . 2_665 80.01(7) ?
O1W Na Na . 2_665 113.47(5) ?
O1W Na Na 2_565 2_665 150.08(7) ?
N12 Na Na . 2_665 103.40(4) ?
O11 Na Na . 2_665 35.87(3) ?
Na Na Na 2_565 2_665 145.31(4) ?
O11 C11 N11 . . 126.48(15) ?
O11 C11 C12 . . 127.36(14) ?
N11 C11 C12 . . 106.15(14) ?
N12 C12 C13 . . 134.80(14) ?
N12 C12 C11 . . 118.35(14) ?
C13 C12 C11 . . 106.84(12) ?
C14 C13 C18 . . 119.60(14) ?
C14 C13 C12 . . 134.32(14) ?
C18 C13 C12 . . 106.07(13) ?
C15 C14 C13 . . 118.58(15) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
C14 C15 C16 . . 120.90(16) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C15 . . 121.37(16) ?
C17 C16 H16 . . 119.3 ?
C15 C16 H16 . . 119.3 ?
C18 C17 C16 . . 117.64(15) ?
C18 C17 H17 . . 121.2 ?
C16 C17 H17 . . 121.2 ?
C17 C18 C13 . . 121.90(15) ?
C17 C18 N11 . . 128.29(14) ?
C13 C18 N11 . . 109.79(13) ?
C11 N11 C18 . . 111.13(13) ?
C11 N11 H11 . . 122.0(13) ?
C18 N11 H11 . . 126.9(13) ?
C12 N12 O12 . . 114.48(13) ?
C12 N12 Na . . 115.23(10) ?
O12 N12 Na . . 130.29(9) ?
C11 O11 Na . 2_665 143.47(12) ?
C11 O11 Na . . 110.20(10) ?
Na O11 Na 2_665 . 103.80(5) ?
O21 C21 N21 . . 126.21(17) ?
O21 C21 C22 . . 128.03(16) ?
N21 C21 C22 . . 105.76(15) ?
N22 C22 C23 . . 134.90(16) ?
N22 C22 C21 . . 118.13(16) ?
C23 C22 C21 . . 106.95(14) ?
C24 C23 C28 . . 119.79(16) ?
C24 C23 C22 . . 134.28(16) ?
C28 C23 C22 . . 105.92(15) ?
C23 C24 C25 . . 118.61(18) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
C26 C25 C24 . . 120.6(2) ?
C26 C25 H25 . . 119.7 ?
C24 C25 H25 . . 119.7 ?
C27 C26 C25 . . 121.82(19) ?
C27 C26 H26 . . 119.1 ?
C25 C26 H26 . . 119.1 ?
C28 C27 C26 . . 117.46(18) ?
C28 C27 H27 . . 121.3 ?
C26 C27 H27 . . 121.3 ?
C27 C28 N21 . . 128.73(17) ?
C27 C28 C23 . . 121.74(18) ?
N21 C28 C23 . . 109.52(15) ?
O31 C31 N31 . . 126.3(2) ?
O31 C31 C32 . . 127.9(2) ?
N31 C31 C32 . . 105.8(2) ?
N32 C32 C33 . . 135.3(2) ?
N32 C32 C31 . . 117.4(2) ?
C33 C32 C31 . . 107.33(17) ?
C34 C33 C38 . . 120.1(2) ?
C34 C33 C32 . . 134.14(19) ?
C38 C33 C32 . . 105.8(2) ?
C33 C34 C35 . . 118.6(2) ?
C33 C34 H34 . . 120.7 ?
C35 C34 H34 . . 120.7 ?
C36 C35 C34 . . 119.7(3) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C37 C36 C35 . . 122.3(2) ?
C37 C36 H36 . . 118.9 ?
C35 C36 H36 . . 118.9 ?
C38 C37 C36 . . 117.5(3) ?
C38 C37 H37 . . 121.3 ?
C36 C37 H37 . . 121.3 ?
C37 C38 C33 . . 121.9(3) ?
C37 C38 N31 . . 128.3(2) ?
C33 C38 N31 . . 109.82(19) ?
C21 N21 C28 . . 111.79(15) ?
C21 N21 H21 . . 122.1(14) ?
C28 N21 H21 . . 126.1(14) ?
C22 N22 O22 . . 111.60(14) ?
C31 N31 C38 . . 111.2(2) ?
C31 N31 H31 . . 117.4(15) ?
C38 N31 H31 . . 130.6(15) ?
C32 N32 O32 . . 112.35(17) ?
N22 O22 H22 . . 102.9(14) ?
N32 O32 H32 . . 100.8(16) ?
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
O1W Na . 2.4117(17) ?
O1W Na 2_565 2.4851(18) ?
O1W H1WA . 0.80(4) ?
O1W H1WB . 0.89(4) ?
O2W Na . 2.361(2) ?
O2W H2WB . 0.90(3) ?
O2W H2WA . 0.92(4) ?
Na O11 2_665 2.3281(14) ?
Na O1W 2_565 2.4851(18) ?
Na N12 . 2.4906(15) ?
Na O11 . 2.5721(14) ?
Na Na 2_565 3.7874(13) ?
Na Na 2_665 3.8590(13) ?
C11 O11 . 1.224(2) ?
C11 N11 . 1.354(2) ?
C11 C12 . 1.497(2) ?
C12 N12 . 1.2954(19) ?
C12 C13 . 1.450(2) ?
C13 C14 . 1.387(2) ?
C13 C18 . 1.403(2) ?
C14 C15 . 1.384(2) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.388(3) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.380(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.379(2) ?
C17 H17 . 0.9300 ?
C18 N11 . 1.403(2) ?
N11 H11 . 0.92(2) ?
N12 O12 . 1.3598(16) ?
O11 Na 2_665 2.3281(14) ?
C21 O21 . 1.233(2) ?
C21 N21 . 1.357(2) ?
C21 C22 . 1.498(2) ?
C22 N22 . 1.290(2) ?
C22 C23 . 1.458(2) ?
C23 C24 . 1.379(3) ?
C23 C28 . 1.409(2) ?
C24 C25 . 1.389(3) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.382(3) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.382(3) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.374(3) ?
C27 H27 . 0.9300 ?
C28 N21 . 1.400(2) ?
C31 O31 . 1.223(3) ?
C31 N31 . 1.349(3) ?
C31 C32 . 1.508(3) ?
C32 N32 . 1.288(2) ?
C32 C33 . 1.450(3) ?
C33 C34 . 1.386(3) ?
C33 C38 . 1.405(3) ?
C34 C35 . 1.396(3) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.393(4) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.382(4) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.370(3) ?
C37 H37 . 0.9300 ?
C38 N31 . 1.418(3) ?
N21 H21 . 0.88(2) ?
N22 O22 . 1.3730(19) ?
N31 H31 . 0.92(2) ?
N32 O32 . 1.380(2) ?
O22 H22 . 0.94(2) ?
O32 H32 . 1.01(3) ?
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
_geom_hbond_publ_flag
N21 H21 O21 2_455 0.87(2) 1.97(2) 2.846(5) 175(2) yes
O22 H22 O12 1_555 0.94(2) 1.70(2) 2.633(3) 171(2) yes
O22 H22 N12 1_555 0.94(2) 2.45(2) 3.226(4) 140(2) yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Na O1W Na O11 2_565 . . 2_665 113.32(8) ?
Na O1W Na O2W 2_565 . . . 11.0(4) ?
Na O1W Na O1W 2_565 . . 2_565 0.0 ?
Na O1W Na N12 2_565 . . . -104.90(8) ?
Na O1W Na O11 2_565 . . . -169.06(6) ?
Na O1W Na Na 2_565 . . 2_665 151.25(6) ?
O11 C11 C12 N12 . . . . 1.2(3) ?
N11 C11 C12 N12 . . . . -179.47(14) ?
O11 C11 C12 C13 . . . . -179.19(18) ?
N11 C11 C12 C13 . . . . 0.14(18) ?
N12 C12 C13 C14 . . . . -0.9(3) ?
C11 C12 C13 C14 . . . . 179.58(18) ?
N12 C12 C13 C18 . . . . 178.88(17) ?
C11 C12 C13 C18 . . . . -0.64(17) ?
C18 C13 C14 C15 . . . . 0.2(2) ?
C12 C13 C14 C15 . . . . 179.93(17) ?
C13 C14 C15 C16 . . . . 0.2(3) ?
C14 C15 C16 C17 . . . . -0.2(3) ?
C15 C16 C17 C18 . . . . -0.1(3) ?
C16 C17 C18 C13 . . . . 0.5(3) ?
C16 C17 C18 N11 . . . . 178.98(17) ?
C14 C13 C18 C17 . . . . -0.5(2) ?
C12 C13 C18 C17 . . . . 179.66(15) ?
C14 C13 C18 N11 . . . . -179.26(14) ?
C12 C13 C18 N11 . . . . 0.91(17) ?
O11 C11 N11 C18 . . . . 179.77(18) ?
C12 C11 N11 C18 . . . . 0.43(19) ?
C17 C18 N11 C11 . . . . -179.51(17) ?
C13 C18 N11 C11 . . . . -0.87(19) ?
C13 C12 N12 O12 . . . . 2.1(3) ?
C11 C12 N12 O12 . . . . -178.47(13) ?
C13 C12 N12 Na . . . . -178.03(15) ?
C11 C12 N12 Na . . . . 1.44(18) ?
O11 Na N12 C12 2_665 . . . -27.44(16) ?
O2W Na N12 C12 . . . . 70.32(13) ?
O1W Na N12 C12 . . . . -125.20(12) ?
O1W Na N12 C12 2_565 . . . 156.94(11) ?
O11 Na N12 C12 . . . . -1.95(11) ?
Na Na N12 C12 2_565 . . . -164.11(11) ?
Na Na N12 C12 2_665 . . . -11.48(12) ?
O11 Na N12 O12 2_665 . . . 152.45(12) ?
O2W Na N12 O12 . . . . -109.79(13) ?
O1W Na N12 O12 . . . . 54.69(13) ?
O1W Na N12 O12 2_565 . . . -23.17(13) ?
O11 Na N12 O12 . . . . 177.94(13) ?
Na Na N12 O12 2_565 . . . 15.78(13) ?
Na Na N12 O12 2_665 . . . 168.41(11) ?
N11 C11 O11 Na . . . 2_665 -24.6(4) ?
C12 C11 O11 Na . . . 2_665 154.56(15) ?
N11 C11 O11 Na . . . . 177.89(15) ?
C12 C11 O11 Na . . . . -2.9(2) ?
O11 Na O11 C11 2_665 . . . 166.41(17) ?
O2W Na O11 C11 . . . . -102.83(15) ?
O1W Na O11 C11 . . . . 77.18(16) ?
O1W Na O11 C11 2_565 . . . -71.9(2) ?
N12 Na O11 C11 . . . . 2.38(13) ?
Na Na O11 C11 2_565 . . . 57.8(2) ?
Na Na O11 C11 2_665 . . . 166.41(17) ?
O11 Na O11 Na 2_665 . . 2_665 0.0 ?
O2W Na O11 Na . . . 2_665 90.76(9) ?
O1W Na O11 Na . . . 2_665 -89.23(9) ?
O1W Na O11 Na 2_565 . . 2_665 121.64(19) ?
N12 Na O11 Na . . . 2_665 -164.04(8) ?
Na Na O11 Na 2_565 . . 2_665 -108.60(12) ?
O21 C21 C22 N22 . . . . -4.4(3) ?
N21 C21 C22 N22 . . . . 176.21(14) ?
O21 C21 C22 C23 . . . . 177.07(17) ?
N21 C21 C22 C23 . . . . -2.36(17) ?
N22 C22 C23 C24 . . . . 2.9(3) ?
C21 C22 C23 C24 . . . . -178.91(18) ?
N22 C22 C23 C28 . . . . -176.34(18) ?
C21 C22 C23 C28 . . . . 1.88(17) ?
C28 C23 C24 C25 . . . . -0.4(2) ?
C22 C23 C24 C25 . . . . -179.56(17) ?
C23 C24 C25 C26 . . . . -0.2(3) ?
C24 C25 C26 C27 . . . . 0.8(3) ?
C25 C26 C27 C28 . . . . -0.6(3) ?
C26 C27 C28 N21 . . . . -179.25(17) ?
C26 C27 C28 C23 . . . . -0.1(3) ?
C24 C23 C28 C27 . . . . 0.6(2) ?
C22 C23 C28 C27 . . . . 179.98(15) ?
C24 C23 C28 N21 . . . . 179.90(15) ?
C22 C23 C28 N21 . . . . -0.75(18) ?
O31 C31 C32 N32 . . . . 4.0(3) ?
N31 C31 C32 N32 . . . . -176.08(16) ?
O31 C31 C32 C33 . . . . -177.3(2) ?
N31 C31 C32 C33 . . . . 2.7(2) ?
N32 C32 C33 C34 . . . . -3.9(4) ?
C31 C32 C33 C34 . . . . 177.7(2) ?
N32 C32 C33 C38 . . . . 176.3(2) ?
C31 C32 C33 C38 . . . . -2.16(19) ?
C38 C33 C34 C35 . . . . 0.3(3) ?
C32 C33 C34 C35 . . . . -179.50(19) ?
C33 C34 C35 C36 . . . . -0.4(3) ?
C34 C35 C36 C37 . . . . 0.0(3) ?
C35 C36 C37 C38 . . . . 0.5(3) ?
C36 C37 C38 C33 . . . . -0.6(3) ?
C36 C37 C38 N31 . . . . 178.4(2) ?
C34 C33 C38 C37 . . . . 0.2(3) ?
C32 C33 C38 C37 . . . . -179.93(18) ?
C34 C33 C38 N31 . . . . -178.94(17) ?
C32 C33 C38 N31 . . . . 0.9(2) ?
O21 C21 N21 C28 . . . . -177.48(16) ?
C22 C21 N21 C28 . . . . 1.97(18) ?
C27 C28 N21 C21 . . . . 178.38(17) ?
C23 C28 N21 C21 . . . . -0.82(19) ?
C23 C22 N22 O22 . . . . -2.8(3) ?
C21 C22 N22 O22 . . . . 179.10(13) ?
O31 C31 N31 C38 . . . . 177.8(2) ?
C32 C31 N31 C38 . . . . -2.1(2) ?
C37 C38 N31 C31 . . . . -178.2(2) ?
C33 C38 N31 C31 . . . . 0.8(2) ?
C33 C32 N32 O32 . . . . 2.5(3) ?
C31 C32 N32 O32 . . . . -179.19(15) ?
