#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/36/2013610.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_2013610
loop_
_publ_author_name
'Marek, Jaromír'
'Kopel, Pavel'
'Trávníček, Zdeněk'
_publ_section_title
;
 Tris(1,10-phenanthroline)sodium 2,4,6-trimercapto-1,3,5-triazin-1-ide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m399
_journal_page_last               m401
_journal_paper_doi               10.1107/S0108270103017773
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Na (C12 H8 N2)3] (C3 H2 N3 S3)'
_chemical_formula_moiety         'C36 H24 N6 Na + , C3 H2 N3 S3 -'
_chemical_formula_sum            'C39 H26 N9 Na S3'
_chemical_formula_weight         739.86
_chemical_name_systematic
;
Tris(1,10-phenanthroline)sodium  2,4,6-trimercapto-1,3,5-triazin-1-ide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 94.584(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1273(9)
_cell_length_b                   23.8687(15)
_cell_length_c                   12.9417(7)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.5
_cell_volume                     3426.2(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEPIII (Johnson & Burnett, 1996)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area detector'
_diffrn_measurement_method       'rotation method, ω'
_diffrn_radiation_monochromator  'Enhance (Oxford Diffraction)'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14962
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.049
_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)+(0.0575P)²+3.8P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.127
_refine_ls_wR_factor_ref         0.130
_reflns_number_gt                5060
_reflns_number_total             5915
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1175.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (130 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013610
_cod_database_fobs_code          2013610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.04604(7) 0.03936(3) 0.20068(5) 0.0493(2) Uani d . 1 . . S
S2 0.50057(6) -0.00250(3) 0.33277(5) 0.04571(19) Uani d . 1 . . S
S3 0.16741(7) 0.00943(4) 0.59633(5) 0.0580(2) Uani d . 1 . . S
Na 0.60691(11) 0.23038(4) 0.16665(8) 0.0499(3) Uani d . 1 . . Na
N1 0.6137(2) 0.30852(9) 0.28737(16) 0.0431(5) Uani d . 1 . . N
C2 0.6154(3) 0.36202(12) 0.2604(2) 0.0522(7) Uani d . 1 . . C
C3 0.6130(3) 0.40646(12) 0.3296(2) 0.0515(7) Uani d . 1 . . C
C4 0.6086(3) 0.39520(11) 0.4315(2) 0.0491(7) Uani d . 1 . . C
C5 0.6085(2) 0.33937(11) 0.4647(2) 0.0412(6) Uani d . 1 . . C
C6 0.6099(2) 0.29703(10) 0.38971(18) 0.0358(5) Uani d . 1 . . C
C7 0.6065(2) 0.23900(10) 0.42107(18) 0.0360(5) Uani d . 1 . . C
N8 0.6051(2) 0.19858(9) 0.34766(17) 0.0439(5) Uani d . 1 . . N
C9 0.5991(3) 0.14594(12) 0.3792(2) 0.0525(7) Uani d . 1 . . C
C10 0.5947(3) 0.12978(13) 0.4818(2) 0.0565(8) Uani d . 1 . . C
C11 0.5985(3) 0.17010(12) 0.5560(2) 0.0538(7) Uani d . 1 . . C
C12 0.6040(2) 0.22658(11) 0.52709(19) 0.0427(6) Uani d . 1 . . C
C13 0.6053(3) 0.27086(13) 0.6010(2) 0.0542(7) Uani d . 1 . . C
C14 0.6067(3) 0.32448(13) 0.5714(2) 0.0541(7) Uani d . 1 . . C
N15 0.7390(2) 0.26272(10) 0.02512(18) 0.0517(6) Uani d . 1 . . N
C16 0.7491(3) 0.31478(13) -0.0077(3) 0.0625(8) Uani d . 1 . . C
C17 0.7804(3) 0.32943(15) -0.1054(3) 0.0652(9) Uani d . 1 . . C
C18 0.8013(3) 0.28801(15) -0.1738(3) 0.0588(8) Uani d . 1 . . C
C19 0.7913(2) 0.23223(12) -0.1432(2) 0.0461(6) Uani d . 1 . . C
C20 0.7619(2) 0.22130(11) -0.04182(19) 0.0403(6) Uani d . 1 . . C
C21 0.7576(2) 0.16390(11) -0.00682(19) 0.0392(6) Uani d . 1 . . C
N22 0.7348(2) 0.15386(9) 0.09291(17) 0.0492(6) Uani d . 1 . . N
C23 0.7375(3) 0.10111(13) 0.1236(3) 0.0568(8) Uani d . 1 . . C
C24 0.7600(3) 0.05586(13) 0.0609(3) 0.0587(8) Uani d . 1 . . C
C25 0.7791(3) 0.06537(13) -0.0396(3) 0.0571(8) Uani d . 1 . . C
C26 0.7790(2) 0.12058(12) -0.0764(2) 0.0457(6) Uani d . 1 . . C
C27 0.8038(3) 0.13373(16) -0.1800(2) 0.0596(8) Uani d . 1 . . C
C28 0.8114(3) 0.18678(16) -0.2117(2) 0.0604(8) Uani d . 1 . . C
N29 0.4351(2) 0.16575(10) 0.09219(18) 0.0518(6) Uani d . 1 . . N
C30 0.4273(3) 0.11227(13) 0.1174(3) 0.0599(8) Uani d . 1 . . C
C31 0.4212(3) 0.06853(14) 0.0472(3) 0.0641(9) Uani d . 1 . . C
C32 0.4242(3) 0.08067(13) -0.0547(3) 0.0604(8) Uani d . 1 . . C
C33 0.4268(2) 0.13634(12) -0.0870(2) 0.0481(6) Uani d . 1 . . C
C34 0.4324(2) 0.17825(11) -0.0104(2) 0.0420(6) Uani d . 1 . . C
C35 0.4326(2) 0.23641(11) -0.0405(2) 0.0440(6) Uani d . 1 . . C
N36 0.4405(2) 0.27609(10) 0.0341(2) 0.0558(6) Uani d . 1 . . N
C37 0.4345(3) 0.32924(14) 0.0038(3) 0.0670(9) Uani d . 1 . . C
C38 0.4229(3) 0.34606(16) -0.0987(3) 0.0718(10) Uani d . 1 . . C
C39 0.4178(3) 0.30656(16) -0.1739(3) 0.0669(9) Uani d . 1 . . C
C40 0.4225(3) 0.24953(13) -0.1472(2) 0.0515(7) Uani d . 1 . . C
C41 0.4163(3) 0.20588(17) -0.2215(3) 0.0645(9) Uani d . 1 . . C
C42 0.4211(3) 0.15191(16) -0.1934(3) 0.0626(8) Uani d . 1 . . C
C43 0.1561(2) 0.02471(10) 0.29068(19) 0.0372(5) Uani d . 1 . . C
N44 0.27230(18) 0.01851(9) 0.27136(15) 0.0375(5) Uani d . 1 . . N
C45 0.3548(2) 0.01003(10) 0.34987(18) 0.0352(5) Uani d . 1 . . C
N46 0.32209(19) 0.01210(9) 0.45126(16) 0.0375(5) Uani d . 1 . . N
C47 0.2059(2) 0.01347(10) 0.47500(18) 0.0378(5) Uani d . 1 . . C
N48 0.1252(2) 0.01806(10) 0.39225(16) 0.0429(5) Uani d . 1 . . N
H2 0.617(3) 0.3690(15) 0.188(3) 0.076(10) Uiso d . 1 . . H
H3 0.610(3) 0.4425(14) 0.303(2) 0.062(9) Uiso d . 1 . . H
H4 0.607(3) 0.4252(13) 0.485(2) 0.061(9) Uiso d . 1 . . H
H9 0.594(3) 0.1188(14) 0.324(3) 0.066(9) Uiso d . 1 . . H
H10 0.592(3) 0.0902(14) 0.499(3) 0.067(9) Uiso d . 1 . . H
H11 0.595(3) 0.1600(13) 0.631(3) 0.065(9) Uiso d . 1 . . H
H13 0.605(3) 0.2602(14) 0.673(3) 0.074(10) Uiso d . 1 . . H
H14 0.610(3) 0.3550(14) 0.619(3) 0.064(9) Uiso d . 1 . . H
H16 0.729(3) 0.3449(15) 0.041(3) 0.075(10) Uiso d . 1 . . H
H17 0.791(4) 0.3682(17) -0.127(3) 0.093(12) Uiso d . 1 . . H
H18 0.819(3) 0.2971(15) -0.242(3) 0.082(11) Uiso d . 1 . . H
H23 0.726(3) 0.0961(14) 0.195(3) 0.069(10) Uiso d . 1 . . H
H24 0.766(3) 0.0192(15) 0.093(3) 0.067(10) Uiso d . 1 . . H
H25 0.797(3) 0.0347(17) -0.085(3) 0.087(12) Uiso d . 1 . . H
H27 0.812(3) 0.1029(16) -0.223(3) 0.082(11) Uiso d . 1 . . H
H28 0.826(3) 0.1957(16) -0.279(3) 0.084(11) Uiso d . 1 . . H
H30 0.427(3) 0.1037(15) 0.193(3) 0.078(11) Uiso d . 1 . . H
H31 0.417(3) 0.0312(16) 0.074(3) 0.073(10) Uiso d . 1 . . H
H32 0.420(3) 0.0524(14) -0.105(3) 0.067(10) Uiso d . 1 . . H
H37 0.437(3) 0.3575(16) 0.065(3) 0.082(11) Uiso d . 1 . . H
H38 0.415(3) 0.3860(16) -0.114(3) 0.083(11) Uiso d . 1 . . H
H39 0.409(3) 0.3154(15) -0.250(3) 0.075(10) Uiso d . 1 . . H
H41 0.412(4) 0.2170(17) -0.291(3) 0.095(13) Uiso d . 1 . . H
H42 0.416(3) 0.1208(14) -0.246(3) 0.066(9) Uiso d . 1 . . H
H46 0.376(3) 0.0091(12) 0.502(2) 0.046(8) Uiso d . 1 . . H
H48 0.045(3) 0.0165(13) 0.403(2) 0.059(9) Uiso d . 1 . . H
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'
S S 0.1246 0.1234 '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_publ_flag
N1 Na N8 68.13(7) y
N1 Na N22 143.27(9) y
N8 Na N22 100.51(8) y
N1 Na N15 103.81(8) y
N8 Na N15 145.34(10) y
N22 Na N15 65.03(8) y
N1 Na N29 133.04(9) y
N8 Na N29 96.25(8) y
N22 Na N29 81.43(8) y
N15 Na N29 111.33(8) y
N1 Na N36 94.83(8) y
N8 Na N36 133.03(9) y
N22 Na N36 115.73(8) y
N15 Na N36 79.90(8) y
N29 Na N36 63.08(8) y
C2 N1 C6 117.0(2) n
C2 N1 Na 124.83(18) n
C6 N1 Na 118.08(16) n
N1 C2 C3 124.4(3) n
N1 C2 H2 115(2) n
C3 C2 H2 120(2) n
C4 C3 C2 118.8(3) n
C4 C3 H3 123(2) n
C2 C3 H3 118(2) n
C3 C4 C5 119.3(3) n
C3 C4 H4 122.7(18) n
C5 C4 H4 118.0(18) n
C4 C5 C6 118.3(2) n
C4 C5 C14 122.3(2) n
C6 C5 C14 119.5(2) n
N1 C6 C5 122.2(2) n
N1 C6 C7 118.1(2) n
C5 C6 C7 119.7(2) n
N8 C7 C12 122.3(2) n
N8 C7 C6 119.0(2) n
C12 C7 C6 118.6(2) n
C9 N8 C7 117.2(2) n
C9 N8 Na 126.16(18) n
C7 N8 Na 116.57(16) n
N8 C9 C10 124.4(3) n
N8 C9 H9 114.1(19) n
C10 C9 H9 121.4(19) n
C11 C10 C9 118.6(3) n
C11 C10 H10 122(2) n
C9 C10 H10 120(2) n
C10 C11 C12 119.5(3) n
C10 C11 H11 120.8(19) n
C12 C11 H11 119.7(19) n
C11 C12 C7 117.9(2) n
C11 C12 C13 122.2(3) n
C7 C12 C13 119.9(2) n
C14 C13 C12 121.2(3) n
C14 C13 H13 122(2) n
C12 C13 H13 117(2) n
C13 C14 C5 121.1(3) n
C13 C14 H14 123.3(19) n
C5 C14 H14 116(2) n
C16 N15 C20 117.2(3) n
C16 N15 Na 125.6(2) n
C20 N15 Na 112.75(17) n
N15 C16 C17 124.5(3) n
N15 C16 H16 116(2) n
C17 C16 H16 119(2) n
C18 C17 C16 118.7(3) n
C18 C17 H17 118(2) n
C16 C17 H17 123(2) n
C17 C18 C19 119.2(3) n
C17 C18 H18 120(2) n
C19 C18 H18 121(2) n
C18 C19 C20 118.2(3) n
C18 C19 C28 121.9(3) n
C20 C19 C28 119.9(3) n
N15 C20 C19 122.3(2) n
N15 C20 C21 118.7(2) n
C19 C20 C21 119.1(2) n
N22 C21 C26 122.3(2) n
N22 C21 C20 118.6(2) n
C26 C21 C20 119.1(2) n
C23 N22 C21 117.0(2) n
C23 N22 Na 124.8(2) n
C21 N22 Na 112.46(16) n
N22 C23 C24 124.6(3) n
N22 C23 H23 114(2) n
C24 C23 H23 121(2) n
C25 C24 C23 118.8(3) n
C25 C24 H24 123(2) n
C23 C24 H24 118(2) n
C24 C25 C26 119.2(3) n
C24 C25 H25 121(2) n
C26 C25 H25 120(2) n
C25 C26 C21 118.1(3) n
C25 C26 C27 122.1(3) n
C21 C26 C27 119.8(3) n
C28 C27 C26 121.3(3) n
C28 C27 H27 123(2) n
C26 C27 H27 115(2) n
C27 C28 C19 120.8(3) n
C27 C28 H28 122(2) n
C19 C28 H28 117(2) n
C30 N29 C34 117.2(3) n
C30 N29 Na 123.1(2) n
C34 N29 Na 101.03(17) n
N29 C30 C31 124.6(3) n
N29 C30 H30 116(2) n
C31 C30 H30 119(2) n
C32 C31 C30 118.4(3) n
C32 C31 H31 124(2) n
C30 C31 H31 118(2) n
C31 C32 C33 119.9(3) n
C31 C32 H32 121(2) n
C33 C32 H32 119(2) n
C32 C33 C34 117.9(3) n
C32 C33 C42 122.6(3) n
C34 C33 C42 119.5(3) n
N29 C34 C33 121.9(3) n
N29 C34 C35 118.4(2) n
C33 C34 C35 119.7(2) n
N36 C35 C40 122.7(3) n
N36 C35 C34 118.9(2) n
C40 C35 C34 118.4(3) n
C37 N36 C35 117.4(3) n
C37 N36 Na 126.8(2) n
C35 N36 Na 100.13(17) n
N36 C37 C38 124.0(4) n
N36 C37 H37 114(2) n
C38 C37 H37 122(2) n
C39 C38 C37 118.9(3) n
C39 C38 H38 123(2) n
C37 C38 H38 118(2) n
C38 C39 C40 120.0(3) n
C38 C39 H39 124(2) n
C40 C39 H39 116(2) n
C39 C40 C35 117.0(3) n
C39 C40 C41 123.2(3) n
C35 C40 C41 119.8(3) n
C42 C41 C40 121.7(3) n
C42 C41 H41 122(3) n
C40 C41 H41 116(3) n
C41 C42 C33 120.8(3) n
C41 C42 H42 122.0(19) n
C33 C42 H42 117.2(19) n
N44 C43 N48 118.4(2) y
N44 C43 S1 124.02(18) y
N48 C43 S1 117.55(19) y
C45 N44 C43 119.3(2) y
N44 C45 N46 120.0(2) y
N44 C45 S2 122.74(18) y
N46 C45 S2 117.28(19) y
C47 N46 C45 122.8(2) y
C47 N46 H46 117(2) n
C45 N46 H46 120(2) n
N48 C47 N46 114.2(2) y
N48 C47 S3 123.39(19) y
N46 C47 S3 122.39(19) y
C47 N48 C43 124.1(2) y
C47 N48 H48 118(2) n
C43 N48 H48 118(2) n
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
S1 C43 . 1.658(3) y
S2 C45 . 1.682(2) y
S3 C47 . 1.663(2) y
Na N1 . 2.430(2) y
Na N8 . 2.464(2) y
Na N15 . 2.558(3) y
Na N22 . 2.548(2) y
Na N29 . 2.582(3) y
Na N36 . 2.656(3) y
N1 C2 . 1.324(3) n
N1 C6 . 1.357(3) n
C2 C3 . 1.390(4) n
C2 H2 . 0.96(4) n
C3 C4 . 1.351(4) n
C3 H3 . 0.93(3) n
C4 C5 . 1.400(4) n
C4 H4 . 1.00(3) n
C5 C6 . 1.402(3) n
C5 C14 . 1.428(4) n
C6 C7 . 1.445(3) n
C7 N8 . 1.353(3) n
C7 C12 . 1.406(3) n
N8 C9 . 1.325(3) n
C9 C10 . 1.387(4) n
C9 H9 . 0.97(3) n
C10 C11 . 1.358(4) n
C10 H10 . 0.97(3) n
C11 C12 . 1.402(4) n
C11 H11 . 1.00(3) n
C12 C13 . 1.425(4) n
C13 C14 . 1.336(4) n
C13 H13 . 0.97(4) n
C14 H14 . 0.95(3) n
N15 C16 . 1.321(4) n
N15 C20 . 1.352(3) n
C16 C17 . 1.383(5) n
C16 H16 . 1.00(4) n
C17 C18 . 1.360(5) n
C17 H17 . 0.98(4) n
C18 C19 . 1.396(4) n
C18 H18 . 0.94(4) n
C19 C20 . 1.402(4) n
C19 C28 . 1.430(4) n
C20 C21 . 1.445(4) n
C21 N22 . 1.356(3) n
C21 C26 . 1.404(3) n
N22 C23 . 1.320(4) n
C23 C24 . 1.386(4) n
C23 H23 . 0.96(3) n
C24 C25 . 1.353(5) n
C24 H24 . 0.97(3) n
C25 C26 . 1.401(4) n
C25 H25 . 0.97(4) n
C26 C27 . 1.426(4) n
C27 C28 . 1.336(5) n
C27 H27 . 0.93(4) n
C28 H28 . 0.93(4) n
N29 C30 . 1.322(4) n
N29 C34 . 1.359(3) n
C30 C31 . 1.382(5) n
C30 H30 . 1.00(4) n
C31 C32 . 1.354(5) n
C31 H31 . 0.96(4) n
C32 C33 . 1.394(4) n
C32 H32 . 0.93(3) n
C33 C34 . 1.406(4) n
C33 C42 . 1.423(4) n
C34 C35 . 1.442(4) n
C35 N36 . 1.350(4) n
C35 C40 . 1.412(4) n
N36 C37 . 1.328(4) n
C37 C38 . 1.382(5) n
C37 H37 . 1.03(4) n
C38 C39 . 1.352(5) n
C38 H38 . 0.98(4) n
C39 C40 . 1.404(5) n
C39 H39 . 1.00(4) n
C40 C41 . 1.415(5) n
C41 C42 . 1.338(5) n
C41 H41 . 0.94(4) n
C42 H42 . 1.00(3) n
C43 N44 . 1.345(3) y
C43 N48 . 1.394(3) y
N44 C45 . 1.329(3) y
C45 N46 . 1.390(3) y
N46 C47 . 1.353(3) y
N46 H46 . 0.85(3) n
C47 N48 . 1.346(3) y
N48 H48 . 0.91(3) n
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
N46 H46 S2 3_656 0.85(3) 2.46(3) 3.298(2) 170(3)
N48 H48 S3 3_556 0.91(3) 2.44(3) 3.336(2) 165(3)
