#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052284.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_7052284
loop_
_publ_author_name
'Zhu, Qin-Yu'
'Lin, Hai-Hong'
'Dai, Jie'
'Bian, Guo-Qing'
'Zhang, Yong'
'Lu, Wen'
_publ_section_title
;
 A supramolecular system of tetrathiafulvalene, assembled by hydrogen
 bonding, ionic coordination bonding and topological cooperation
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1140
_journal_paper_doi               10.1039/b604258a
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C16 H15 N3 Na2 O6 S6,C6 H5 N3'
_chemical_formula_sum            'C22 H20 N6 Na2 O6 S6'
_chemical_formula_weight         702.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.228(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3953(19)
_cell_length_b                   6.5823(12)
_cell_length_c                   43.283(8)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2956.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            21243
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.9136
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0451
_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)+(0.0266P)²+2.9084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4657
_reflns_number_total             5165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604258a.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'p 21/n'
_cod_database_code               7052284
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22306(6) 0.00977(10) 0.365691(16) 0.02249(17) Uani 1 1 d . . .
S2 S 0.35722(6) 0.40354(10) 0.375565(16) 0.02194(16) Uani 1 1 d . . .
S3 S 0.20747(8) -0.03837(12) 0.440412(17) 0.0334(2) Uani 1 1 d . . .
S4 S 0.35175(8) 0.34780(12) 0.449151(18) 0.0341(2) Uani 1 1 d . . .
S5 S 0.18444(9) -0.08945(14) 0.509549(19) 0.0415(2) Uani 1 1 d . . .
S6 S 0.33390(8) 0.34326(12) 0.518244(18) 0.0346(2) Uani 1 1 d . . .
Na1 Na 0.48244(10) -0.20673(16) 0.27598(2) 0.0250(3) Uani 1 1 d . . .
Na2 Na 0.38273(10) 0.28045(16) 0.24798(3) 0.0277(3) Uani 1 1 d . . .
O1 O 0.30951(17) 0.0310(3) 0.28283(4) 0.0233(4) Uani 1 1 d . . .
O2 O 0.12099(17) -0.0554(3) 0.30107(5) 0.0298(5) Uani 1 1 d . . .
O3 O 0.29625(17) 0.4873(3) 0.28748(4) 0.0229(4) Uani 1 1 d . . .
O4 O 0.44472(17) 0.6015(3) 0.32241(4) 0.0249(4) Uani 1 1 d . . .
O5 O 0.4646(2) -0.0395(3) 0.22809(5) 0.0268(5) Uani 1 1 d . . .
O6 O 0.5775(2) 0.4740(3) 0.26129(6) 0.0302(5) Uani 1 1 d . . .
N1 N 0.6727(2) -0.0417(3) 0.30496(6) 0.0262(5) Uani 1 1 d . . .
N2 N 0.7901(2) -0.0391(4) 0.29522(6) 0.0276(6) Uani 1 1 d . . .
N3 N 0.8748(2) -0.0246(4) 0.31985(6) 0.0250(5) Uani 1 1 d . . .
N4 N 0.6854(2) 0.4830(3) 0.34461(5) 0.0232(5) Uani 1 1 d . . .
N5 N 0.7442(2) 0.4723(3) 0.31770(6) 0.0265(5) Uani 1 1 d . . .
N6 N 0.8690(2) 0.4705(3) 0.32368(6) 0.0269(5) Uani 1 1 d . . .
C1 C 0.2275(2) 0.0350(4) 0.30275(6) 0.0187(6) Uani 1 1 d . . .
C2 C 0.3552(2) 0.4826(4) 0.31341(6) 0.0193(6) Uani 1 1 d . . .
C3 C 0.2591(2) 0.1489(4) 0.33260(6) 0.0184(6) Uani 1 1 d . . .
C4 C 0.3172(2) 0.3294(4) 0.33709(6) 0.0178(6) Uani 1 1 d . . .
C5 C 0.2871(2) 0.1899(4) 0.39243(6) 0.0203(6) Uani 1 1 d . . .
C6 C 0.2825(3) 0.1690(4) 0.42301(7) 0.0237(6) Uani 1 1 d . . .
C7 C 0.2318(3) 0.0546(4) 0.47836(6) 0.0263(6) Uani 1 1 d . . .
C8 C 0.2961(3) 0.2298(4) 0.48218(6) 0.0253(6) Uani 1 1 d . . .
C9 C 0.0851(3) -0.2816(5) 0.49139(8) 0.0472(9) Uani 1 1 d . . .
H9A H 0.0185 -0.2178 0.4777 0.071 Uiso 1 1 calc R . .
H9B H 0.0441 -0.3612 0.5073 0.071 Uiso 1 1 calc R . .
H9C H 0.1381 -0.3713 0.4793 0.071 Uiso 1 1 calc R . .
C10 C 0.4756(3) 0.2025(5) 0.53113(8) 0.0401(8) Uani 1 1 d . . .
H10A H 0.4545 0.0577 0.5322 0.060 Uiso 1 1 calc R . .
H10B H 0.5063 0.2505 0.5517 0.060 Uiso 1 1 calc R . .
H10C H 0.5432 0.2228 0.5165 0.060 Uiso 1 1 calc R . .
C11 C 0.6824(2) -0.0278(4) 0.33673(7) 0.0223(6) Uani 1 1 d . . .
C12 C 0.8124(2) -0.0174(4) 0.34655(7) 0.0218(6) Uani 1 1 d . . .
C13 C 0.8532(3) -0.0046(4) 0.37770(7) 0.0275(7) Uani 1 1 d . . .
H13 H 0.9419 0.0011 0.3842 0.033 Uiso 1 1 calc R . .
C14 C 0.7582(3) -0.0007(4) 0.39845(7) 0.0325(7) Uani 1 1 d . . .
H14 H 0.7815 0.0082 0.4199 0.039 Uiso 1 1 calc R . .
C15 C 0.6263(3) -0.0096(4) 0.38859(8) 0.0340(7) Uani 1 1 d . . .
H15 H 0.5635 -0.0055 0.4037 0.041 Uiso 1 1 calc R . .
C16 C 0.5861(3) -0.0240(4) 0.35805(7) 0.0285(7) Uani 1 1 d . . .
H16 H 0.4973 -0.0310 0.3516 0.034 Uiso 1 1 calc R . .
C17 C 0.7732(2) 0.4895(4) 0.36904(7) 0.0216(6) Uani 1 1 d . . .
C18 C 0.8917(3) 0.4817(4) 0.35512(7) 0.0239(6) Uani 1 1 d . . .
C19 C 1.0078(3) 0.4870(5) 0.37335(8) 0.0348(8) Uani 1 1 d . . .
H19 H 1.0890 0.4832 0.3643 0.042 Uiso 1 1 calc R . .
C20 C 0.9990(3) 0.4978(5) 0.40460(8) 0.0428(9) Uani 1 1 d . . .
H20 H 1.0759 0.5017 0.4175 0.051 Uiso 1 1 calc R . .
C21 C 0.8796(3) 0.5032(5) 0.41828(7) 0.0382(8) Uani 1 1 d . . .
H21 H 0.8783 0.5094 0.4402 0.046 Uiso 1 1 calc R . .
C22 C 0.7649(3) 0.4999(4) 0.40103(7) 0.0291(7) Uani 1 1 d . . .
H22 H 0.6844 0.5045 0.4103 0.035 Uiso 1 1 calc R . .
H3 H 0.956(3) -0.025(5) 0.3162(7) 0.035(9) Uiso 1 1 d . . .
H4 H 0.602(3) 0.502(5) 0.3431(8) 0.050(11) Uiso 1 1 d . . .
H5A H 0.512(4) -0.041(6) 0.2115(9) 0.055(12) Uiso 1 1 d . . .
H5B H 0.393(4) -0.051(6) 0.2185(9) 0.066(14) Uiso 1 1 d . . .
H6A H 0.631(4) 0.456(6) 0.2776(10) 0.068(13) Uiso 1 1 d . . .
H6B H 0.618(3) 0.465(5) 0.2462(9) 0.042(11) Uiso 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C5 95.43(13) . . ?
C5 S2 C4 95.12(13) . . ?
C7 S3 C6 94.94(14) . . ?
C8 S4 C6 94.95(13) . . ?
C7 S5 C9 103.05(15) . . ?
C8 S6 C10 101.22(14) . . ?
O5 Na1 O1 77.40(8) . . ?
O5 Na1 O6 100.86(9) . 1_545 ?
O1 Na1 O6 155.80(8) . 1_545 ?
O5 Na1 O4 165.67(8) . 1_545 ?
O1 Na1 O4 94.55(7) . 1_545 ?
O6 Na1 O4 81.57(8) 1_545 1_545 ?
O5 Na1 N1 104.94(9) . . ?
O1 Na1 N1 103.17(8) . . ?
O6 Na1 N1 100.59(8) 1_545 . ?
O4 Na1 N1 88.33(8) 1_545 . ?
O5 Na1 O3 117.66(8) . 1_545 ?
O1 Na1 O3 85.36(6) . 1_545 ?
O6 Na1 O3 74.01(7) 1_545 1_545 ?
O4 Na1 O3 49.12(6) 1_545 1_545 ?
N1 Na1 O3 137.36(8) . 1_545 ?
O5 Na1 C2 142.27(9) . 1_545 ?
O1 Na1 C2 91.24(7) . 1_545 ?
O6 Na1 C2 75.31(8) 1_545 1_545 ?
O4 Na1 C2 24.51(7) 1_545 1_545 ?
N1 Na1 C2 112.69(8) . 1_545 ?
O3 Na1 C2 24.67(6) 1_545 1_545 ?
O5 Na1 Na2 43.07(6) . . ?
O1 Na1 Na2 41.73(5) . . ?
O6 Na1 Na2 143.81(7) 1_545 . ?
O4 Na1 Na2 133.90(6) 1_545 . ?
N1 Na1 Na2 89.23(6) . . ?
O3 Na1 Na2 120.47(5) 1_545 . ?
C2 Na1 Na2 132.57(6) 1_545 . ?
O5 Na1 Na2 97.55(6) . 1_545 ?
O1 Na1 Na2 115.66(6) . 1_545 ?
O6 Na1 Na2 40.22(6) 1_545 1_545 ?
O4 Na1 Na2 75.06(6) 1_545 1_545 ?
N1 Na1 Na2 138.49(7) . 1_545 ?
O3 Na1 Na2 40.24(4) 1_545 1_545 ?
C2 Na1 Na2 55.03(6) 1_545 1_545 ?
Na2 Na1 Na2 129.55(5) . 1_545 ?
O5 Na1 Na2 75.30(6) . 2_545 ?
O1 Na1 Na2 47.37(5) . 2_545 ?
O6 Na1 Na2 108.57(6) 1_545 2_545 ?
O4 Na1 Na2 90.50(5) 1_545 2_545 ?
N1 Na1 Na2 150.32(7) . 2_545 ?
O3 Na1 Na2 50.86(4) 1_545 2_545 ?
C2 Na1 Na2 70.81(6) 1_545 2_545 ?
Na2 Na1 Na2 70.55(3) . 2_545 ?
Na2 Na1 Na2 69.03(3) 1_545 2_545 ?
O2 Na2 O1 152.54(9) 2 . ?
O2 Na2 O3 112.96(8) 2 . ?
O1 Na2 O3 78.12(7) . . ?
O2 Na2 O6 86.85(8) 2 . ?
O1 Na2 O6 120.13(9) . . ?
O3 Na2 O6 82.79(8) . . ?
O2 Na2 O5 93.74(8) 2 . ?
O1 Na2 O5 76.08(7) . . ?
O3 Na2 O5 153.00(8) . . ?
O6 Na2 O5 103.47(8) . . ?
O2 Na2 O1 49.24(6) 2 2 ?
O1 Na2 O1 116.89(5) . 2 ?
O3 Na2 O1 74.05(6) . 2 ?
O6 Na2 O1 111.00(7) . 2 ?
O5 Na2 O1 125.42(8) . 2 ?
O2 Na2 C1 24.48(7) 2 2 ?
O1 Na2 C1 137.72(8) . 2 ?
O3 Na2 C1 93.60(8) . 2 ?
O6 Na2 C1 99.34(8) . 2 ?
O5 Na2 C1 110.86(8) . 2 ?
O1 Na2 C1 24.76(6) 2 2 ?
O2 Na2 Na1 134.58(7) 2 . ?
O1 Na2 Na1 42.40(5) . . ?
O3 Na2 Na1 112.45(6) . . ?
O6 Na2 Na1 99.70(6) . . ?
O5 Na2 Na1 40.91(6) . . ?
O1 Na2 Na1 149.26(6) 2 . ?
C1 Na2 Na1 149.34(7) 2 . ?
O2 Na2 Na1 82.46(6) 2 1_565 ?
O1 Na2 Na1 120.86(6) . 1_565 ?
O3 Na2 Na1 50.27(5) . 1_565 ?
O6 Na2 Na1 39.99(6) . 1_565 ?
O5 Na2 Na1 143.24(7) . 1_565 ?
O1 Na2 Na1 78.64(5) 2 1_565 ?
C1 Na2 Na1 79.38(6) 2 1_565 ?
Na1 Na2 Na1 129.55(5) . 1_565 ?
O2 Na2 Na1 77.60(5) 2 2 ?
O1 Na2 Na1 80.88(5) . 2 ?
O3 Na2 Na1 77.17(5) . 2 ?
O6 Na2 Na1 147.18(7) . 2 ?
O5 Na2 Na1 106.20(6) . 2 ?
O1 Na2 Na1 38.36(4) 2 2 ?
C1 Na2 Na1 56.92(5) 2 2 ?
Na1 Na2 Na1 111.85(4) . 2 ?
Na1 Na2 Na1 108.56(4) 1_565 2 ?
O2 Na2 H5B 86.6(9) 2 . ?
O1 Na2 H5B 75.5(9) . . ?
O3 Na2 H5B 151.2(9) . . ?
O6 Na2 H5B 120.7(10) . . ?
O5 Na2 H5B 19.1(9) . . ?
O1 Na2 H5B 108.1(10) 2 . ?
C1 Na2 H5B 98.1(9) 2 . ?
Na1 Na2 H5B 51.4(9) . . ?
Na1 Na2 H5B 158.1(9) 1_565 . ?
Na1 Na2 H5B 87.4(10) 2 . ?
C1 O1 Na2 132.71(17) . . ?
C1 O1 Na1 129.93(17) . . ?
Na2 O1 Na1 95.87(7) . . ?
C1 O1 Na2 81.23(15) . 2_545 ?
Na2 O1 Na2 109.98(7) . 2_545 ?
Na1 O1 Na2 94.28(7) . 2_545 ?
C1 O2 Na2 103.70(16) . 2_545 ?
C2 O3 Na2 116.23(16) . . ?
C2 O3 Na1 82.59(15) . 1_565 ?
Na2 O3 Na1 89.49(7) . 1_565 ?
C2 O4 Na1 102.60(16) . 1_565 ?
Na1 O5 Na2 96.02(8) . . ?
Na1 O5 H5A 133(2) . . ?
Na2 O5 H5A 121(2) . . ?
Na1 O5 H5B 115(3) . . ?
Na2 O5 H5B 86(3) . . ?
H5A O5 H5B 96(3) . . ?
Na1 O6 Na2 99.79(8) 1_565 . ?
Na1 O6 H6A 99(3) 1_565 . ?
Na2 O6 H6A 127(3) . . ?
Na1 O6 H6B 121(3) 1_565 . ?
Na2 O6 H6B 103(3) . . ?
H6A O6 H6B 108(3) . . ?
N2 N1 C11 107.6(2) . . ?
N2 N1 Na1 124.17(18) . . ?
C11 N1 Na1 122.38(17) . . ?
N1 N2 N3 108.9(2) . . ?
N2 N3 C12 110.7(2) . . ?
N2 N3 H3 117(2) . . ?
C12 N3 H3 132(2) . . ?
N5 N4 C17 110.9(2) . . ?
N5 N4 H4 116(2) . . ?
C17 N4 H4 132(2) . . ?
N6 N5 N4 108.8(2) . . ?
N5 N6 C18 108.0(2) . . ?
O1 C1 O2 125.8(2) . . ?
O1 C1 C3 118.4(2) . . ?
O2 C1 C3 115.7(2) . . ?
O1 C1 Na2 74.01(15) . 2_545 ?
O2 C1 Na2 51.81(13) . 2_545 ?
C3 C1 Na2 167.35(18) . 2_545 ?
O3 C2 O4 125.4(2) . . ?
O3 C2 C4 119.6(2) . . ?
O4 C2 C4 115.0(2) . . ?
O3 C2 Na1 72.74(14) . 1_565 ?
O4 C2 Na1 52.89(13) . 1_565 ?
C4 C2 Na1 167.25(17) . 1_565 ?
C4 C3 C1 129.5(2) . . ?
C4 C3 S1 117.3(2) . . ?
C1 C3 S1 113.03(18) . . ?
C3 C4 C2 128.9(2) . . ?
C3 C4 S2 117.5(2) . . ?
C2 C4 S2 113.60(18) . . ?
C6 C5 S1 123.3(2) . . ?
C6 C5 S2 122.1(2) . . ?
S1 C5 S2 114.54(15) . . ?
C5 C6 S4 122.2(2) . . ?
C5 C6 S3 123.0(2) . . ?
S4 C6 S3 114.73(16) . . ?
C8 C7 S5 122.3(2) . . ?
C8 C7 S3 117.4(2) . . ?
S5 C7 S3 120.16(17) . . ?
C7 C8 S4 117.8(2) . . ?
C7 C8 S6 124.2(2) . . ?
S4 C8 S6 117.97(16) . . ?
S5 C9 H9A 109.5 . . ?
S5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S6 C10 H10A 109.5 . . ?
S6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 108.8(2) . . ?
N1 C11 C16 130.2(3) . . ?
C12 C11 C16 121.0(3) . . ?
N3 C12 C13 133.8(3) . . ?
N3 C12 C11 103.9(2) . . ?
C13 C12 C11 122.3(3) . . ?
C14 C13 C12 116.3(3) . . ?
C14 C13 H13 121.8 . . ?
C12 C13 H13 121.8 . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 116.6(3) . . ?
C15 C16 H16 121.7 . . ?
C11 C16 H16 121.7 . . ?
N4 C17 C22 134.3(3) . . ?
N4 C17 C18 103.4(3) . . ?
C22 C17 C18 122.3(3) . . ?
N6 C18 C17 108.8(2) . . ?
N6 C18 C19 130.8(3) . . ?
C17 C18 C19 120.4(3) . . ?
C20 C19 C18 117.0(3) . . ?
C20 C19 H19 121.5 . . ?
C18 C19 H19 121.5 . . ?
C19 C20 C21 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 122.1(3) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C17 116.2(3) . . ?
C21 C22 H22 121.9 . . ?
C17 C22 H22 121.9 . . ?
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
S1 C3 1.758(3) . ?
S1 C5 1.761(3) . ?
S2 C5 1.761(3) . ?
S2 C4 1.763(3) . ?
S3 C7 1.758(3) . ?
S3 C6 1.762(3) . ?
S4 C8 1.753(3) . ?
S4 C6 1.758(3) . ?
S5 C7 1.743(3) . ?
S5 C9 1.787(3) . ?
S6 C8 1.755(3) . ?
S6 C10 1.802(3) . ?
Na1 O5 2.345(2) . ?
Na1 O1 2.414(2) . ?
Na1 O6 2.422(2) 1_545 ?
Na1 O4 2.424(2) 1_545 ?
Na1 N1 2.527(3) . ?
Na1 O3 2.856(2) 1_545 ?
Na1 C2 2.966(3) 1_545 ?
Na1 Na2 3.5616(16) . ?
Na1 Na2 3.7142(16) 1_545 ?
Na1 Na2 3.8793(16) 2_545 ?
Na2 O2 2.380(2) 2 ?
Na2 O1 2.383(2) . ?
Na2 O3 2.400(2) . ?
Na2 O6 2.434(2) . ?
Na2 O5 2.446(2) . ?
Na2 O1 2.862(2) 2 ?
Na2 C1 2.942(3) 2 ?
Na2 Na1 3.7142(16) 1_565 ?
Na2 Na1 3.8793(16) 2 ?
Na2 H5B 2.53(4) . ?
O1 C1 1.247(3) . ?
O1 Na2 2.862(2) 2_545 ?
O2 C1 1.255(3) . ?
O2 Na2 2.380(2) 2_545 ?
O3 C2 1.249(3) . ?
O3 Na1 2.856(2) 1_565 ?
O4 C2 1.261(3) . ?
O4 Na1 2.424(2) 1_565 ?
O5 H5A 0.89(4) . ?
O5 H5B 0.83(4) . ?
O6 Na1 2.422(2) 1_565 ?
O6 H6A 0.88(4) . ?
O6 H6B 0.80(4) . ?
N1 N2 1.313(3) . ?
N1 C11 1.376(4) . ?
N2 N3 1.347(3) . ?
N3 C12 1.358(4) . ?
N3 H3 0.86(3) . ?
N4 N5 1.348(3) . ?
N4 C17 1.359(4) . ?
N4 H4 0.88(4) . ?
N5 N6 1.308(3) . ?
N6 C18 1.370(4) . ?
C1 C3 1.514(4) . ?
C1 Na2 2.942(3) 2_545 ?
C2 C4 1.506(4) . ?
C2 Na1 2.966(3) 1_565 ?
C3 C4 1.342(4) . ?
C5 C6 1.334(4) . ?
C7 C8 1.339(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.395(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.393(4) . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.394(4) . ?
C17 C18 1.402(4) . ?
C18 C19 1.405(4) . ?
C19 C20 1.363(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.406(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.370(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3 O2 0.86(3) 1.88(3) 2.737(3) 169(3) 1_655
N4 H4 O4 0.88(4) 1.93(4) 2.742(3) 153(3) .
O5 H5A N6 0.89(4) 2.02(4) 2.908(3) 175(3) 2_645
O5 H5B O3 0.83(4) 1.99(4) 2.762(3) 154(4) 2_545
O6 H6A N5 0.88(4) 2.04(4) 2.914(3) 169(4) .
O6 H6B N2 0.80(4) 2.08(4) 2.875(3) 174(4) 2_655
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
O5 Na1 Na2 O2 -4.23(11) . . . 2 ?
O1 Na1 Na2 O2 -140.21(12) . . . 2 ?
O6 Na1 Na2 O2 1.82(16) 1_545 . . 2 ?
O4 Na1 Na2 O2 -164.22(10) 1_545 . . 2 ?
N1 Na1 Na2 O2 108.85(10) . . . 2 ?
O3 Na1 Na2 O2 -103.41(10) 1_545 . . 2 ?
C2 Na1 Na2 O2 -130.39(11) 1_545 . . 2 ?
Na2 Na1 Na2 O2 -54.91(11) 1_545 . . 2 ?
Na2 Na1 Na2 O2 -93.30(9) 2_545 . . 2 ?
O5 Na1 Na2 O1 135.98(12) . . . . ?
O6 Na1 Na2 O1 142.03(14) 1_545 . . . ?
O4 Na1 Na2 O1 -24.01(10) 1_545 . . . ?
N1 Na1 Na2 O1 -110.94(10) . . . . ?
O3 Na1 Na2 O1 36.80(9) 1_545 . . . ?
C2 Na1 Na2 O1 9.82(11) 1_545 . . . ?
Na2 Na1 Na2 O1 85.30(9) 1_545 . . . ?
Na2 Na1 Na2 O1 46.91(7) 2_545 . . . ?
O5 Na1 Na2 O3 174.44(11) . . . . ?
O1 Na1 Na2 O3 38.47(9) . . . . ?
O6 Na1 Na2 O3 -179.50(11) 1_545 . . . ?
O4 Na1 Na2 O3 14.46(11) 1_545 . . . ?
N1 Na1 Na2 O3 -72.48(8) . . . . ?
O3 Na1 Na2 O3 75.27(8) 1_545 . . . ?
C2 Na1 Na2 O3 48.28(11) 1_545 . . . ?
Na2 Na1 Na2 O3 123.76(7) 1_545 . . . ?
Na2 Na1 Na2 O3 85.37(6) 2_545 . . . ?
O5 Na1 Na2 O6 -99.41(11) . . . . ?
O1 Na1 Na2 O6 124.61(10) . . . . ?
O6 Na1 Na2 O6 -93.35(13) 1_545 . . . ?
O4 Na1 Na2 O6 100.61(10) 1_545 . . . ?
N1 Na1 Na2 O6 13.67(9) . . . . ?
O3 Na1 Na2 O6 161.42(8) 1_545 . . . ?
C2 Na1 Na2 O6 134.43(10) 1_545 . . . ?
Na2 Na1 Na2 O6 -150.09(7) 1_545 . . . ?
Na2 Na1 Na2 O6 171.52(8) 2_545 . . . ?
O1 Na1 Na2 O5 -135.98(12) . . . . ?
O6 Na1 Na2 O5 6.06(13) 1_545 . . . ?
O4 Na1 Na2 O5 -159.99(12) 1_545 . . . ?
N1 Na1 Na2 O5 113.08(10) . . . . ?
O3 Na1 Na2 O5 -99.17(10) 1_545 . . . ?
C2 Na1 Na2 O5 -126.16(12) 1_545 . . . ?
Na2 Na1 Na2 O5 -50.68(10) 1_545 . . . ?
Na2 Na1 Na2 O5 -89.07(9) 2_545 . . . ?
O5 Na1 Na2 O1 77.94(13) . . . 2 ?
O1 Na1 Na2 O1 -58.04(14) . . . 2 ?
O6 Na1 Na2 O1 83.99(15) 1_545 . . 2 ?
O4 Na1 Na2 O1 -82.05(14) 1_545 . . 2 ?
N1 Na1 Na2 O1 -168.98(11) . . . 2 ?
O3 Na1 Na2 O1 -21.24(13) 1_545 . . 2 ?
C2 Na1 Na2 O1 -48.22(15) 1_545 . . 2 ?
Na2 Na1 Na2 O1 27.25(14) 1_545 . . 2 ?
Na2 Na1 Na2 O1 -11.13(10) 2_545 . . 2 ?
O5 Na1 Na2 C1 28.27(14) . . . 2 ?
O1 Na1 Na2 C1 -107.71(14) . . . 2 ?
O6 Na1 Na2 C1 34.33(18) 1_545 . . 2 ?
O4 Na1 Na2 C1 -131.71(13) 1_545 . . 2 ?
N1 Na1 Na2 C1 141.35(13) . . . 2 ?
O3 Na1 Na2 C1 -70.90(14) 1_545 . . 2 ?
C2 Na1 Na2 C1 -97.89(15) 1_545 . . 2 ?
Na2 Na1 Na2 C1 -22.41(15) 1_545 . . 2 ?
Na2 Na1 Na2 C1 -60.80(12) 2_545 . . 2 ?
O5 Na1 Na2 Na1 -129.32(10) . . . 1_565 ?
O1 Na1 Na2 Na1 94.70(9) . . . 1_565 ?
O6 Na1 Na2 Na1 -123.26(11) 1_545 . . 1_565 ?
O4 Na1 Na2 Na1 70.70(10) 1_545 . . 1_565 ?
N1 Na1 Na2 Na1 -16.24(9) . . . 1_565 ?
O3 Na1 Na2 Na1 131.51(6) 1_545 . . 1_565 ?
C2 Na1 Na2 Na1 104.52(9) 1_545 . . 1_565 ?
Na2 Na1 Na2 Na1 180.0 1_545 . . 1_565 ?
Na2 Na1 Na2 Na1 141.61(6) 2_545 . . 1_565 ?
O5 Na1 Na2 Na1 89.79(9) . . . 2 ?
O1 Na1 Na2 Na1 -46.18(7) . . . 2 ?
O6 Na1 Na2 Na1 95.85(11) 1_545 . . 2 ?
O4 Na1 Na2 Na1 -70.19(9) 1_545 . . 2 ?
N1 Na1 Na2 Na1 -157.13(7) . . . 2 ?
O3 Na1 Na2 Na1 -9.38(6) 1_545 . . 2 ?
C2 Na1 Na2 Na1 -36.36(9) 1_545 . . 2 ?
Na2 Na1 Na2 Na1 39.11(6) 1_545 . . 2 ?
Na2 Na1 Na2 Na1 0.725(13) 2_545 . . 2 ?
O2 Na2 O1 C1 -94.7(3) 2 . . . ?
O3 Na2 O1 C1 22.7(2) . . . . ?
O6 Na2 O1 C1 97.0(2) . . . . ?
O5 Na2 O1 C1 -165.4(2) . . . . ?
O1 Na2 O1 C1 -42.4(2) 2 . . . ?
C1 Na2 O1 C1 -59.5(3) 2 . . . ?
Na1 Na2 O1 C1 166.7(3) . . . . ?
Na1 Na2 O1 C1 50.2(2) 1_565 . . . ?
Na1 Na2 O1 C1 -56.0(2) 2 . . . ?
O2 Na2 O1 Na1 98.61(17) 2 . . . ?
O3 Na2 O1 Na1 -144.02(8) . . . . ?
O6 Na2 O1 Na1 -69.71(10) . . . . ?
O5 Na2 O1 Na1 27.96(7) . . . . ?
O1 Na2 O1 Na1 150.91(8) 2 . . . ?
C1 Na2 O1 Na1 133.78(10) 2 . . . ?
Na1 Na2 O1 Na1 -116.47(7) 1_565 . . . ?
Na1 Na2 O1 Na1 137.29(6) 2 . . . ?
O2 Na2 O1 Na2 1.9(2) 2 . . 2_545 ?
O3 Na2 O1 Na2 119.25(8) . . . 2_545 ?
O6 Na2 O1 Na2 -166.44(8) . . . 2_545 ?
O5 Na2 O1 Na2 -68.77(8) . . . 2_545 ?
O1 Na2 O1 Na2 54.18(10) 2 . . 2_545 ?
C1 Na2 O1 Na2 37.05(14) 2 . . 2_545 ?
Na1 Na2 O1 Na2 -96.73(8) . . . 2_545 ?
Na1 Na2 O1 Na2 146.80(6) 1_565 . . 2_545 ?
Na1 Na2 O1 Na2 40.56(6) 2 . . 2_545 ?
O5 Na1 O1 C1 163.6(2) . . . . ?
O6 Na1 O1 C1 75.2(3) 1_545 . . . ?
O4 Na1 O1 C1 -4.4(2) 1_545 . . . ?
N1 Na1 O1 C1 -93.7(2) . . . . ?
O3 Na1 O1 C1 43.9(2) 1_545 . . . ?
C2 Na1 O1 C1 20.0(2) 1_545 . . . ?
Na2 Na1 O1 C1 -167.2(3) . . . . ?
Na2 Na1 O1 C1 71.2(2) 1_545 . . . ?
Na2 Na1 O1 C1 82.1(2) 2_545 . . . ?
O5 Na1 O1 Na2 -29.10(8) . . . . ?
O6 Na1 O1 Na2 -117.6(2) 1_545 . . . ?
O4 Na1 O1 Na2 162.90(7) 1_545 . . . ?
N1 Na1 O1 Na2 73.55(9) . . . . ?
O3 Na1 O1 Na2 -148.80(7) 1_545 . . . ?
C2 Na1 O1 Na2 -172.78(8) 1_545 . . . ?
Na2 Na1 O1 Na2 -121.51(7) 1_545 . . . ?
Na2 Na1 O1 Na2 -110.62(8) 2_545 . . . ?
O5 Na1 O1 Na2 81.52(7) . . . 2_545 ?
O6 Na1 O1 Na2 -7.0(2) 1_545 . . 2_545 ?
O4 Na1 O1 Na2 -86.49(7) 1_545 . . 2_545 ?
N1 Na1 O1 Na2 -175.83(7) . . . 2_545 ?
O3 Na1 O1 Na2 -38.19(6) 1_545 . . 2_545 ?
C2 Na1 O1 Na2 -62.17(7) 1_545 . . 2_545 ?
Na2 Na1 O1 Na2 110.62(8) . . . 2_545 ?
Na2 Na1 O1 Na2 -10.89(8) 1_545 . . 2_545 ?
O2 Na2 O3 C2 -138.97(18) 2 . . . ?
O1 Na2 O3 C2 67.43(18) . . . . ?
O6 Na2 O3 C2 -55.51(18) . . . . ?
O5 Na2 O3 C2 50.1(3) . . . . ?
O1 Na2 O3 C2 -169.83(18) 2 . . . ?
C1 Na2 O3 C2 -154.47(18) 2 . . . ?
Na1 Na2 O3 C2 42.05(19) . . . . ?
Na1 Na2 O3 C2 -81.48(17) 1_565 . . . ?
Na1 Na2 O3 C2 150.64(18) 2 . . . ?
O2 Na2 O3 Na1 -57.49(8) 2 . . 1_565 ?
O1 Na2 O3 Na1 148.91(7) . . . 1_565 ?
O6 Na2 O3 Na1 25.97(7) . . . 1_565 ?
O5 Na2 O3 Na1 131.56(17) . . . 1_565 ?
O1 Na2 O3 Na1 -88.35(6) 2 . . 1_565 ?
C1 Na2 O3 Na1 -72.99(7) 2 . . 1_565 ?
Na1 Na2 O3 Na1 123.53(5) . . . 1_565 ?
Na1 Na2 O3 Na1 -127.87(5) 2 . . 1_565 ?
O1 Na1 O5 Na2 28.30(7) . . . . ?
O6 Na1 O5 Na2 -176.36(8) 1_545 . . . ?
O4 Na1 O5 Na2 85.1(3) 1_545 . . . ?
N1 Na1 O5 Na2 -72.19(9) . . . . ?
O3 Na1 O5 Na2 106.12(8) 1_545 . . . ?
C2 Na1 O5 Na2 103.66(13) 1_545 . . . ?
Na2 Na1 O5 Na2 143.00(7) 1_545 . . . ?
Na2 Na1 O5 Na2 77.08(6) 2_545 . . . ?
O2 Na2 O5 Na1 176.98(8) 2 . . . ?
O1 Na2 O5 Na1 -28.87(8) . . . . ?
O3 Na2 O5 Na1 -11.4(2) . . . . ?
O6 Na2 O5 Na1 89.33(10) . . . . ?
O1 Na2 O5 Na1 -142.17(7) 2 . . . ?
C1 Na2 O5 Na1 -165.02(8) 2 . . . ?
Na1 Na2 O5 Na1 94.58(11) 1_565 . . . ?
Na1 Na2 O5 Na1 -104.86(7) 2 . . . ?
O2 Na2 O6 Na1 82.02(9) 2 . . 1_565 ?
O1 Na2 O6 Na1 -103.35(10) . . . 1_565 ?
O3 Na2 O6 Na1 -31.61(9) . . . 1_565 ?
O5 Na2 O6 Na1 175.11(8) . . . 1_565 ?
O1 Na2 O6 Na1 38.20(11) 2 . . 1_565 ?
C1 Na2 O6 Na1 60.88(10) 2 . . 1_565 ?
Na1 Na2 O6 Na1 -143.26(8) . . . 1_565 ?
Na1 Na2 O6 Na1 20.85(18) 2 . . 1_565 ?
O5 Na1 N1 N2 -59.5(2) . . . . ?
O1 Na1 N1 N2 -139.7(2) . . . . ?
O6 Na1 N1 N2 44.9(2) 1_545 . . . ?
O4 Na1 N1 N2 126.0(2) 1_545 . . . ?
O3 Na1 N1 N2 122.7(2) 1_545 . . . ?
C2 Na1 N1 N2 123.3(2) 1_545 . . . ?
Na2 Na1 N1 N2 -100.1(2) . . . . ?
Na2 Na1 N1 N2 61.0(2) 1_545 . . . ?
Na2 Na1 N1 N2 -145.93(17) 2_545 . . . ?
O5 Na1 N1 C11 150.7(2) . . . . ?
O1 Na1 N1 C11 70.5(2) . . . . ?
O6 Na1 N1 C11 -104.9(2) 1_545 . . . ?
O4 Na1 N1 C11 -23.8(2) 1_545 . . . ?
O3 Na1 N1 C11 -27.1(3) 1_545 . . . ?
C2 Na1 N1 C11 -26.5(2) 1_545 . . . ?
Na2 Na1 N1 C11 110.2(2) . . . . ?
Na2 Na1 N1 C11 -88.8(2) 1_545 . . . ?
Na2 Na1 N1 C11 64.3(3) 2_545 . . . ?
C11 N1 N2 N3 0.2(3) . . . . ?
Na1 N1 N2 N3 -153.32(17) . . . . ?
N1 N2 N3 C12 0.0(3) . . . . ?
C17 N4 N5 N6 0.3(3) . . . . ?
N4 N5 N6 C18 -0.4(3) . . . . ?
Na2 O1 C1 O2 110.1(3) . . . . ?
Na1 O1 C1 O2 -87.2(3) . . . . ?
Na2 O1 C1 O2 1.0(3) 2_545 . . . ?
Na2 O1 C1 C3 -73.3(3) . . . . ?
Na1 O1 C1 C3 89.3(3) . . . . ?
Na2 O1 C1 C3 177.6(2) 2_545 . . . ?
Na2 O1 C1 Na2 109.15(18) . . . 2_545 ?
Na1 O1 C1 Na2 -88.24(17) . . . 2_545 ?
Na2 O2 C1 O1 -1.2(3) 2_545 . . . ?
Na2 O2 C1 C3 -177.89(17) 2_545 . . . ?
Na2 O3 C2 O4 91.3(3) . . . . ?
Na1 O3 C2 O4 5.6(2) 1_565 . . . ?
Na2 O3 C2 C4 -90.7(2) . . . . ?
Na1 O3 C2 C4 -176.5(2) 1_565 . . . ?
Na2 O3 C2 Na1 85.75(12) . . . 1_565 ?
Na1 O4 C2 O3 -6.7(3) 1_565 . . . ?
Na1 O4 C2 C4 175.27(17) 1_565 . . . ?
O1 C1 C3 C4 42.0(4) . . . . ?
O2 C1 C3 C4 -141.0(3) . . . . ?
Na2 C1 C3 C4 -148.6(7) 2_545 . . . ?
O1 C1 C3 S1 -133.0(2) . . . . ?
O2 C1 C3 S1 44.0(3) . . . . ?
Na2 C1 C3 S1 36.4(9) 2_545 . . . ?
C5 S1 C3 C4 -0.3(2) . . . . ?
C5 S1 C3 C1 175.40(18) . . . . ?
C1 C3 C4 C2 7.4(4) . . . . ?
S1 C3 C4 C2 -177.8(2) . . . . ?
C1 C3 C4 S2 -172.3(2) . . . . ?
S1 C3 C4 S2 2.6(3) . . . . ?
O3 C2 C4 C3 25.3(4) . . . . ?
O4 C2 C4 C3 -156.6(3) . . . . ?
Na1 C2 C4 C3 -139.2(7) 1_565 . . . ?
O3 C2 C4 S2 -155.1(2) . . . . ?
O4 C2 C4 S2 23.1(3) . . . . ?
Na1 C2 C4 S2 40.4(9) 1_565 . . . ?
C5 S2 C4 C3 -3.4(2) . . . . ?
C5 S2 C4 C2 176.93(18) . . . . ?
C3 S1 C5 C6 177.3(2) . . . . ?
C3 S1 C5 S2 -2.05(16) . . . . ?
C4 S2 C5 C6 -176.3(2) . . . . ?
C4 S2 C5 S1 3.08(16) . . . . ?
S1 C5 C6 S4 178.01(15) . . . . ?
S2 C5 C6 S4 -2.6(3) . . . . ?
S1 C5 C6 S3 -1.9(4) . . . . ?
S2 C5 C6 S3 177.46(15) . . . . ?
C8 S4 C6 C5 175.5(2) . . . . ?
C8 S4 C6 S3 -4.55(18) . . . . ?
C7 S3 C6 C5 -175.9(2) . . . . ?
C7 S3 C6 S4 4.22(18) . . . . ?
C9 S5 C7 C8 172.1(3) . . . . ?
C9 S5 C7 S3 -13.2(2) . . . . ?
C6 S3 C7 C8 -2.1(3) . . . . ?
C6 S3 C7 S5 -176.98(18) . . . . ?
S5 C7 C8 S4 173.97(16) . . . . ?
S3 C7 C8 S4 -0.8(3) . . . . ?
S5 C7 C8 S6 -3.3(4) . . . . ?
S3 C7 C8 S6 -178.13(16) . . . . ?
C6 S4 C8 C7 3.3(3) . . . . ?
C6 S4 C8 S6 -179.26(17) . . . . ?
C10 S6 C8 C7 81.5(3) . . . . ?
C10 S6 C8 S4 -95.79(19) . . . . ?
N2 N1 C11 C12 -0.3(3) . . . . ?
Na1 N1 C11 C12 153.80(17) . . . . ?
N2 N1 C11 C16 179.9(3) . . . . ?
Na1 N1 C11 C16 -26.0(4) . . . . ?
N2 N3 C12 C13 179.3(3) . . . . ?
N2 N3 C12 C11 -0.2(3) . . . . ?
N1 C11 C12 N3 0.3(3) . . . . ?
C16 C11 C12 N3 -179.9(2) . . . . ?
N1 C11 C12 C13 -179.2(2) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
N3 C12 C13 C14 180.0(3) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
N1 C11 C16 C15 179.8(3) . . . . ?
C12 C11 C16 C15 0.0(4) . . . . ?
N5 N4 C17 C22 -179.6(3) . . . . ?
N5 N4 C17 C18 -0.1(3) . . . . ?
N5 N6 C18 C17 0.4(3) . . . . ?
N5 N6 C18 C19 -179.2(3) . . . . ?
N4 C17 C18 N6 -0.2(3) . . . . ?
C22 C17 C18 N6 179.5(2) . . . . ?
N4 C17 C18 C19 179.5(2) . . . . ?
C22 C17 C18 C19 -0.9(4) . . . . ?
N6 C18 C19 C20 -179.8(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C17 0.4(4) . . . . ?
N4 C17 C22 C21 179.9(3) . . . . ?
C18 C17 C22 C21 0.3(4) . . . . ?
