#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:14:25 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039766.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_7039766
loop_
_publ_author_name
'Ziach, K.'
'Karbarz, M.'
'Romański, J'
_publ_section_title
;
 Cooperative binding and extraction of sodium nitrite by a ditopic
 receptor incorporated into a polymeric resin.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11639
_journal_page_last               11643
_journal_paper_doi               10.1039/c6dt02235a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C28 H38 N5 Na O10 S'
_chemical_formula_weight         659.68
_chemical_name_systematic        2_NaNCS
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2016-04-17 deposited with the CCDC.
2016-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5158(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2359(5)
_cell_length_b                   27.7408(15)
_cell_length_c                   11.1772(6)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3370
_cell_measurement_theta_min      2.3526
_cell_volume                     3146.5(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Diamond 3.2 (Brandenburg & Putz, 2012)'
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33274
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5567
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0526P)²+1.8443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                4420
_reflns_number_total             5567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02235a2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7039765--7039766.cif.'
_cod_database_code               7039766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.76893(18) 0.72015(6) 0.94802(16) 0.0452(4) Uani d . . . 1 . .
O O2 0.59915(16) 0.67367(6) 0.94617(16) 0.0456(4) Uani d . . . 1 . .
O O3 0.89265(15) 0.46100(6) 0.81646(16) 0.0404(4) Uani d . . . 1 . .
O O4 0.82151(14) 0.30683(5) 0.61105(13) 0.0314(4) Uani d . . . 1 . .
O O5 0.95294(13) 0.15246(5) 0.88603(13) 0.0253(3) Uani d . . . 1 . .
O O6 0.84469(14) 0.07419(5) 1.00511(14) 0.0313(4) Uani d . . . 1 . .
O O7 0.57648(15) 0.07815(6) 1.01211(15) 0.0367(4) Uani d . . . 1 . .
O O8 0.48698(14) 0.17027(6) 0.98011(14) 0.0337(4) Uani d . . . 1 . .
O O9 0.65894(13) 0.22874(5) 0.86204(13) 0.0287(4) Uani d . . . 1 . .
N N1 0.7162(2) 0.68060(7) 0.93812(17) 0.0346(5) Uani d . . . 1 . .
N N2 1.03692(19) 0.52273(7) 0.86667(17) 0.0298(4) Uani d . . . 1 . .
H H2N 1.117(2) 0.5288(8) 0.874(2) 0.029(6) Uiso d . . . 1 . .
N N3 1.11164(19) 0.45094(7) 0.80521(17) 0.0303(4) Uani d . . . 1 . .
H H3N 1.183(3) 0.4636(10) 0.817(2) 0.045(8) Uiso d . . . 1 . .
N N4 0.89379(17) 0.25014(6) 0.74881(15) 0.0254(4) Uani d . . . 1 . .
C C1 0.7974(2) 0.63903(8) 0.91737(19) 0.0291(5) Uani d . . . 1 . .
C C2 0.9309(2) 0.64530(8) 0.9173(2) 0.0310(5) Uani d . . . 1 . .
H H2 0.9694 0.6764 0.9292 0.037 Uiso calc U . R 1 . .
C C3 1.0075(2) 0.60606(8) 0.8999(2) 0.0298(5) Uani d . . . 1 . .
H H3 1.0996 0.6101 0.8997 0.036 Uiso calc U . R 1 . .
C C4 0.9515(2) 0.56020(8) 0.88247(18) 0.0266(5) Uani d . . . 1 . .
C C5 0.8152(2) 0.55462(8) 0.8819(2) 0.0310(5) Uani d . . . 1 . .
H H5 0.7757 0.5237 0.8694 0.037 Uiso calc U . R 1 . .
C C6 0.7389(2) 0.59429(8) 0.8997(2) 0.0321(5) Uani d . . . 1 . .
H H6 0.6465 0.5909 0.8997 0.039 Uiso calc U . R 1 . .
C C7 1.0043(2) 0.47637(8) 0.82812(19) 0.0269(5) Uani d . . . 1 . .
C C8 1.1187(2) 0.40143(8) 0.78015(18) 0.0260(5) Uani d . . . 1 . .
C C9 1.2439(2) 0.38186(8) 0.78171(19) 0.0284(5) Uani d . . . 1 . .
H H9 1.3194 0.4017 0.8001 0.034 Uiso calc U . R 1 . .
C C10 1.2587(2) 0.33378(8) 0.7568(2) 0.0321(5) Uani d . . . 1 . .
H H10 1.3445 0.3209 0.7554 0.038 Uiso calc U . R 1 . .
C C11 1.1498(2) 0.30394(8) 0.7335(2) 0.0308(5) Uani d . . . 1 . .
H H11 1.1606 0.2705 0.7189 0.037 Uiso calc U . R 1 . .
C C12 1.0248(2) 0.32349(8) 0.73176(18) 0.0255(5) Uani d . . . 1 . .
C C13 1.0085(2) 0.37229(8) 0.75287(18) 0.0254(5) Uani d . . . 1 . .
H H13 0.9225 0.3857 0.7487 0.031 Uiso calc U . R 1 . .
C C14 0.9049(2) 0.29327(7) 0.69450(19) 0.0257(5) Uani d . . . 1 . .
C C15 0.9582(2) 0.23954(7) 0.87145(18) 0.0251(5) Uani d . . . 1 . .
H H15A 0.8894 0.2382 0.926 0.03 Uiso calc U . R 1 . .
H H15B 1.0175 0.2667 0.8984 0.03 Uiso calc U . R 1 . .
C C16 1.03685(19) 0.19359(7) 0.88636(19) 0.0259(5) Uani d . . . 1 . .
H H16A 1.0914 0.1907 0.8198 0.031 Uiso calc U . R 1 . .
H H16B 1.0968 0.1947 0.9633 0.031 Uiso calc U . R 1 . .
C C17 1.0263(2) 0.11062(7) 0.9265(2) 0.0282(5) Uani d . . . 1 . .
H H17A 1.069 0.1155 1.0103 0.034 Uiso calc U . R 1 . .
H H17B 1.0962 0.1048 0.8747 0.034 Uiso calc U . R 1 . .
C C18 0.9363(2) 0.06801(8) 0.9214(2) 0.0329(5) Uani d . . . 1 . .
H H18A 0.8885 0.0646 0.8389 0.04 Uiso calc U . R 1 . .
H H18B 0.9883 0.0383 0.941 0.04 Uiso calc U . R 1 . .
C C19 0.7668(2) 0.03196(8) 1.0149(2) 0.0389(6) Uani d . . . 1 . .
H H19A 0.8214 0.0063 1.0578 0.047 Uiso calc U . R 1 . .
H H19B 0.7323 0.02 0.9335 0.047 Uiso calc U . R 1 . .
C C20 0.6552(2) 0.04427(9) 1.0828(2) 0.0374(6) Uani d . . . 1 . .
H H20A 0.6032 0.0151 1.0956 0.045 Uiso calc U . R 1 . .
H H20B 0.6887 0.0582 1.1624 0.045 Uiso calc U . R 1 . .
C C21 0.4633(2) 0.09339(9) 1.0620(2) 0.0376(6) Uani d . . . 1 . .
H H21C 0.4886 0.1067 1.1439 0.045 Uiso calc U . R 1 . .
H H21D 0.4027 0.0659 1.0677 0.045 Uiso calc U . R 1 . .
C C22 0.3984(2) 0.13114(9) 0.9800(2) 0.0378(6) Uani d . . . 1 . .
H H22E 0.3769 0.1181 0.8973 0.045 Uiso calc U . R 1 . .
H H22F 0.3156 0.1419 1.0086 0.045 Uiso calc U . R 1 . .
C C23 0.4378(2) 0.20787(9) 0.8996(2) 0.0360(6) Uani d . . . 1 . .
H H23A 0.356 0.2215 0.9242 0.043 Uiso calc U . R 1 . .
H H23B 0.4179 0.1953 0.8164 0.043 Uiso calc U . R 1 . .
C C24 0.5424(2) 0.24562(9) 0.9054(2) 0.0344(5) Uani d . . . 1 . .
H H24A 0.5079 0.2738 0.8568 0.041 Uiso calc U . R 1 . .
H H24B 0.5646 0.2564 0.9901 0.041 Uiso calc U . R 1 . .
C C25 0.6528(2) 0.23271(8) 0.73419(19) 0.0293(5) Uani d . . . 1 . .
H H25A 0.631 0.2662 0.7085 0.035 Uiso calc U . R 1 . .
H H25B 0.5833 0.2112 0.6941 0.035 Uiso calc U . R 1 . .
C C26 0.7845(2) 0.21873(8) 0.69870(19) 0.0270(5) Uani d . . . 1 . .
H H26A 0.8048 0.1853 0.7257 0.032 Uiso calc U . R 1 . .
H H26B 0.7784 0.2192 0.6096 0.032 Uiso calc U . R 1 . .
Na Na1 0.71686(8) 0.14757(3) 0.95315(7) 0.0269(2) Uani d . . . 1 . .
S S1T1 0.62452(7) 0.02865(3) 0.60994(7) 0.0369(2) Uani d . P D 0.81 A 1
C C1T1 0.6438(2) 0.07726(11) 0.6951(3) 0.0245(6) Uani d . P D 0.81 A 1
N N1T1 0.6565(3) 0.11249(11) 0.7555(3) 0.0317(7) Uani d . P D 0.81 A 1
S S1T2 0.6230(15) 0.1066(7) 0.7256(15) 0.175(7) Uiso d . P D 0.19 A 2
C C1T2 0.624(4) 0.0484(8) 0.689(5) 0.2 Uiso d U P D 0.19 A 2
N N1T2 0.651(4) 0.0073(9) 0.673(4) 0.212(16) Uiso d . P D 0.19 A 2
O O1SA 0.5627(2) 0.40292(15) 0.8637(2) 0.0743(9) Uani d . P D 0.81 B 1
H H1SO 0.5641 0.4223 0.9217 0.112 Uiso calc U P R 0.81 B 1
C C1SA 0.6705(4) 0.37077(16) 0.8859(4) 0.0538(10) Uani d . P D 0.81 B 1
H H1S1 0.7531 0.389 0.8927 0.081 Uiso calc U P R 0.81 B 1
H H1S2 0.6678 0.3478 0.819 0.081 Uiso calc U P R 0.81 B 1
H H1S3 0.6652 0.3533 0.9612 0.081 Uiso calc U P R 0.81 B 1
O O1SB 0.575(4) 0.3676(14) 0.886(4) 0.25(2) Uiso d . P D 0.19 C 2
H H2SO 0.526 0.3565 0.9339 0.371 Uiso d U P R 0.19 C 2
C C1SB 0.712(4) 0.374(2) 0.919(5) 0.23(3) Uiso d . P D 0.19 C 2
H H1S4 0.733 0.4045 0.9613 0.342 Uiso d U P R 0.19 C 2
H H1S5 0.7496 0.3738 0.843 0.342 Uiso d U P R 0.19 C 2
H H1S6 0.749 0.3472 0.9699 0.342 Uiso d U P R 0.19 C 2
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C14 O4 Na1 . 4_565 160.83(15)
C17 O5 C16 . . 111.01(14)
C17 O5 Na1 . . 109.51(11)
C16 O5 Na1 . . 128.05(11)
C18 O6 C19 . . 112.02(17)
C18 O6 Na1 . . 108.82(12)
C19 O6 Na1 . . 114.41(12)
C20 O7 C21 . . 114.56(18)
C20 O7 Na1 . . 110.45(13)
C21 O7 Na1 . . 113.31(14)
C22 O8 C23 . . 112.79(17)
C22 O8 Na1 . . 114.93(13)
C23 O8 Na1 . . 111.70(13)
C24 O9 C25 . . 112.75(15)
C24 O9 Na1 . . 108.70(13)
C25 O9 Na1 . . 116.92(12)
O1 N1 O2 . . 123.9(2)
O1 N1 C1 . . 118.1(2)
O2 N1 C1 . . 118.02(19)
C7 N2 C4 . . 127.41(19)
C7 N2 H2N . . 114.4(16)
C4 N2 H2N . . 117.8(16)
C7 N3 C8 . . 127.57(19)
C7 N3 H3N . . 118.8(19)
C8 N3 H3N . . 112.9(19)
C14 N4 C26 . . 117.24(17)
C14 N4 C15 . . 122.76(17)
C26 N4 C15 . . 117.55(16)
C2 C1 C6 . . 121.7(2)
C2 C1 N1 . . 119.1(2)
C6 C1 N1 . . 119.2(2)
C3 C2 C1 . . 119.1(2)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C2 C3 C4 . . 120.7(2)
C2 C3 H3 . . 119.6
C4 C3 H3 . . 119.6
N2 C4 C3 . . 116.56(19)
N2 C4 C5 . . 124.1(2)
C3 C4 C5 . . 119.3(2)
C6 C5 C4 . . 119.5(2)
C6 C5 H5 . . 120.2
C4 C5 H5 . . 120.2
C5 C6 C1 . . 119.6(2)
C5 C6 H6 . . 120.2
C1 C6 H6 . . 120.2
O3 C7 N3 . . 124.9(2)
O3 C7 N2 . . 123.1(2)
N3 C7 N2 . . 111.95(19)
C9 C8 C13 . . 119.8(2)
C9 C8 N3 . . 116.82(19)
C13 C8 N3 . . 123.39(19)
C10 C9 C8 . . 120.2(2)
C10 C9 H9 . . 119.9
C8 C9 H9 . . 119.9
C9 C10 C11 . . 120.6(2)
C9 C10 H10 . . 119.7
C11 C10 H10 . . 119.7
C10 C11 C12 . . 119.2(2)
C10 C11 H11 . . 120.4
C12 C11 H11 . . 120.4
C11 C12 C13 . . 120.7(2)
C11 C12 C14 . . 120.33(19)
C13 C12 C14 . . 118.72(18)
C12 C13 C8 . . 119.50(19)
C12 C13 H13 . . 120.2
C8 C13 H13 . . 120.2
O4 C14 N4 . . 121.11(19)
O4 C14 C12 . . 119.87(19)
N4 C14 C12 . . 118.92(18)
N4 C15 C16 . . 116.13(17)
N4 C15 H15A . . 108.3
C16 C15 H15A . . 108.3
N4 C15 H15B . . 108.3
C16 C15 H15B . . 108.3
H15A C15 H15B . . 107.4
O5 C16 C15 . . 111.32(16)
O5 C16 H16A . . 109.4
C15 C16 H16A . . 109.4
O5 C16 H16B . . 109.4
C15 C16 H16B . . 109.4
H16A C16 H16B . . 108.0
O5 C17 C18 . . 109.59(16)
O5 C17 H17A . . 109.8
C18 C17 H17A . . 109.8
O5 C17 H17B . . 109.8
C18 C17 H17B . . 109.8
H17A C17 H17B . . 108.2
O6 C18 C17 . . 109.66(18)
O6 C18 H18A . . 109.7
C17 C18 H18A . . 109.7
O6 C18 H18B . . 109.7
C17 C18 H18B . . 109.7
H18A C18 H18B . . 108.2
O6 C19 C20 . . 108.88(19)
O6 C19 H19A . . 109.9
C20 C19 H19A . . 109.9
O6 C19 H19B . . 109.9
C20 C19 H19B . . 109.9
H19A C19 H19B . . 108.3
O7 C20 C19 . . 106.69(19)
O7 C20 H20A . . 110.4
C19 C20 H20A . . 110.4
O7 C20 H20B . . 110.4
C19 C20 H20B . . 110.4
H20A C20 H20B . . 108.6
O7 C21 C22 . . 106.87(19)
O7 C21 H21C . . 110.3
C22 C21 H21C . . 110.3
O7 C21 H21D . . 110.3
C22 C21 H21D . . 110.3
H21C C21 H21D . . 108.6
O8 C22 C21 . . 107.71(18)
O8 C22 H22E . . 110.2
C21 C22 H22E . . 110.2
O8 C22 H22F . . 110.2
C21 C22 H22F . . 110.2
H22E C22 H22F . . 108.5
O8 C23 C24 . . 107.08(17)
O8 C23 H23A . . 110.3
C24 C23 H23A . . 110.3
O8 C23 H23B . . 110.3
C24 C23 H23B . . 110.3
H23A C23 H23B . . 108.6
O9 C24 C23 . . 112.48(19)
O9 C24 H24A . . 109.1
C23 C24 H24A . . 109.1
O9 C24 H24B . . 109.1
C23 C24 H24B . . 109.1
H24A C24 H24B . . 107.8
O9 C25 C26 . . 108.70(16)
O9 C25 H25A . . 109.9
C26 C25 H25A . . 109.9
O9 C25 H25B . . 109.9
C26 C25 H25B . . 109.9
H25A C25 H25B . . 108.3
N4 C26 C25 . . 114.22(17)
N4 C26 H26A . . 108.7
C25 C26 H26A . . 108.7
N4 C26 H26B . . 108.7
C25 C26 H26B . . 108.7
H26A C26 H26B . . 107.6
O4 Na1 N1T1 4_566 . 162.31(9)
O4 Na1 O6 4_566 . 95.38(6)
N1T1 Na1 O6 . . 86.96(8)
O4 Na1 O8 4_566 . 96.88(6)
N1T1 Na1 O8 . . 94.55(9)
O6 Na1 O8 . . 131.70(6)
O4 Na1 O9 4_566 . 83.13(5)
N1T1 Na1 O9 . . 88.38(8)
O6 Na1 O9 . . 158.85(6)
O8 Na1 O9 . . 69.25(5)
O4 Na1 O7 4_566 . 115.92(6)
N1T1 Na1 O7 . . 81.16(8)
O6 Na1 O7 . . 67.12(5)
O8 Na1 O7 . . 65.49(5)
O9 Na1 O7 . . 132.34(6)
O4 Na1 O5 4_566 . 80.70(5)
N1T1 Na1 O5 . . 83.96(9)
O6 Na1 O5 . . 68.13(5)
O8 Na1 O5 . . 160.11(6)
O9 Na1 O5 . . 90.86(5)
O7 Na1 O5 . . 133.32(6)
O4 Na1 S1T2 4_566 . 166.1(4)
O6 Na1 S1T2 . . 89.3(4)
O8 Na1 S1T2 . . 89.7(3)
O9 Na1 S1T2 . . 87.8(4)
O7 Na1 S1T2 . . 78.0(4)
O5 Na1 S1T2 . . 88.9(3)
N1T1 C1T1 S1T1 . . 179.2(3)
C1T1 N1T1 Na1 . . 148.0(2)
C1T2 S1T2 Na1 . . 127.(2)
N1T2 C1T2 S1T2 . . 166.(5)
C1SA O1SA H1SO . . 109.5
O1SA C1SA H1S1 . . 109.5
O1SA C1SA H1S2 . . 109.5
H1S1 C1SA H1S2 . . 109.5
O1SA C1SA H1S3 . . 109.5
H1S1 C1SA H1S3 . . 109.5
H1S2 C1SA H1S3 . . 109.5
C1SB O1SB H2SO . . 122.7
O1SB C1SB H1S4 . . 112.4
O1SB C1SB H1S5 . . 105.2
H1S4 C1SB H1S5 . . 109.5
O1SB C1SB H1S6 . . 110.7
H1S4 C1SB H1S6 . . 109.5
H1S5 C1SB H1S6 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 N1 . 1.221(2)
O2 N1 . 1.228(3)
O3 C7 . 1.211(3)
O4 C14 . 1.238(2)
O4 Na1 4_565 2.3170(16)
O5 C17 . 1.424(2)
O5 C16 . 1.428(2)
O5 Na1 . 2.6258(16)
O6 C18 . 1.419(3)
O6 C19 . 1.430(3)
O6 Na1 . 2.4483(17)
O7 C20 . 1.410(3)
O7 C21 . 1.414(3)
O7 Na1 . 2.5408(18)
O8 C22 . 1.415(3)
O8 C23 . 1.426(3)
O8 Na1 . 2.4919(16)
O9 C24 . 1.424(3)
O9 C25 . 1.426(3)
O9 Na1 . 2.5102(17)
N1 C1 . 1.458(3)
N2 C7 . 1.383(3)
N2 C4 . 1.384(3)
N2 H2N . 0.83(2)
N3 C7 . 1.358(3)
N3 C8 . 1.406(3)
N3 H3N . 0.81(3)
N4 C14 . 1.353(3)
N4 C26 . 1.470(3)
N4 C15 . 1.471(3)
C1 C2 . 1.378(3)
C1 C6 . 1.381(3)
C2 C3 . 1.370(3)
C2 H2 . 0.95
C3 C4 . 1.398(3)
C3 H3 . 0.95
C4 C5 . 1.404(3)
C5 C6 . 1.379(3)
C5 H5 . 0.95
C6 H6 . 0.95
C8 C9 . 1.389(3)
C8 C13 . 1.390(3)
C9 C10 . 1.375(3)
C9 H9 . 0.95
C10 C11 . 1.386(3)
C10 H10 . 0.95
C11 C12 . 1.388(3)
C11 H11 . 0.95
C12 C13 . 1.388(3)
C12 C14 . 1.499(3)
C13 H13 . 0.95
C15 C16 . 1.505(3)
C15 H15A . 0.99
C15 H15B . 0.99
C16 H16A . 0.99
C16 H16B . 0.99
C17 C18 . 1.495(3)
C17 H17A . 0.99
C17 H17B . 0.99
C18 H18A . 0.99
C18 H18B . 0.99
C19 C20 . 1.491(3)
C19 H19A . 0.99
C19 H19B . 0.99
C20 H20A . 0.99
C20 H20B . 0.99
C21 C22 . 1.490(3)
C21 H21C . 0.99
C21 H21D . 0.99
C22 H22E . 0.99
C22 H22F . 0.99
C23 C24 . 1.493(3)
C23 H23A . 0.99
C23 H23B . 0.99
C24 H24A . 0.99
C24 H24B . 0.99
C25 C26 . 1.505(3)
C25 H25A . 0.99
C25 H25B . 0.99
C26 H26A . 0.99
C26 H26B . 0.99
Na1 O4 4_566 2.3170(16)
Na1 N1T1 . 2.419(3)
Na1 S1T2 . 2.836(16)
S1T1 C1T1 . 1.648(3)
C1T1 N1T1 . 1.185(5)
S1T2 C1T2 . 1.666(10)
C1T2 N1T2 . 1.193(11)
O1SA C1SA . 1.415(5)
O1SA H1SO . 0.84
C1SA H1S1 . 0.98
C1SA H1S2 . 0.98
C1SA H1S3 . 0.98
O1SB C1SB . 1.408(11)
O1SB H2SO . 0.84
C1SB H1S4 . 0.98
C1SB H1S5 . 0.98
C1SB H1S6 . 0.98
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
N2 H2N S1T1 2_756 0.83(2) 2.63(2) 3.445(2) 168.(2)
N2 H2N N1T2 2_756 0.83(2) 2.57(4) 3.31(4) 149.(2)
N3 H3N S1T1 2_756 0.81(3) 2.72(3) 3.489(2) 161.(2)
N3 H3N N1T2 2_756 0.81(3) 2.08(4) 2.87(3) 169.(3)
O1SA H1SO S1T1 4_566 0.84 2.51 3.335(3) 165.7
C1SA H1S1 O3 . 0.98 2.66 3.535(4) 149.0
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
O1 N1 C1 C2 . 4.1(3)
O2 N1 C1 C2 . -175.0(2)
O1 N1 C1 C6 . -176.7(2)
O2 N1 C1 C6 . 4.2(3)
C6 C1 C2 C3 . -0.4(3)
N1 C1 C2 C3 . 178.86(19)
C1 C2 C3 C4 . 0.0(3)
C7 N2 C4 C3 . -168.2(2)
C7 N2 C4 C5 . 11.9(3)
C2 C3 C4 N2 . -179.5(2)
C2 C3 C4 C5 . 0.5(3)
N2 C4 C5 C6 . 179.4(2)
C3 C4 C5 C6 . -0.6(3)
C4 C5 C6 C1 . 0.2(3)
C2 C1 C6 C5 . 0.3(3)
N1 C1 C6 C5 . -179.0(2)
C8 N3 C7 O3 . -9.2(4)
C8 N3 C7 N2 . 171.0(2)
C4 N2 C7 O3 . -9.1(4)
C4 N2 C7 N3 . 170.7(2)
C7 N3 C8 C9 . -168.4(2)
C7 N3 C8 C13 . 12.5(3)
C13 C8 C9 C10 . -0.2(3)
N3 C8 C9 C10 . -179.28(19)
C8 C9 C10 C11 . -2.0(3)
C9 C10 C11 C12 . 2.1(3)
C10 C11 C12 C13 . 0.1(3)
C10 C11 C12 C14 . 173.7(2)
C11 C12 C13 C8 . -2.3(3)
C14 C12 C13 C8 . -176.02(19)
C9 C8 C13 C12 . 2.3(3)
N3 C8 C13 C12 . -178.66(19)
Na1 O4 C14 N4 4_565 -172.8(3)
Na1 O4 C14 C12 4_565 3.4(6)
C26 N4 C14 O4 . 4.5(3)
C15 N4 C14 O4 . -157.31(19)
C26 N4 C14 C12 . -171.84(17)
C15 N4 C14 C12 . 26.4(3)
C11 C12 C14 O4 . -124.3(2)
C13 C12 C14 O4 . 49.5(3)
C11 C12 C14 N4 . 52.1(3)
C13 C12 C14 N4 . -134.2(2)
C14 N4 C15 C16 . -130.0(2)
C26 N4 C15 C16 . 68.3(2)
C17 O5 C16 C15 . -167.04(17)
Na1 O5 C16 C15 . -28.0(2)
N4 C15 C16 O5 . -76.3(2)
C16 O5 C17 C18 . -178.25(17)
Na1 O5 C17 C18 . 35.0(2)
C19 O6 C18 C17 . -172.74(18)
Na1 O6 C18 C17 . 59.76(19)
O5 C17 C18 O6 . -65.5(2)
C18 O6 C19 C20 . -167.98(19)
Na1 O6 C19 C20 . -43.5(2)
C21 O7 C20 C19 . 178.84(19)
Na1 O7 C20 C19 . -51.8(2)
O6 C19 C20 O7 . 63.9(2)
C20 O7 C21 C22 . 176.22(19)
Na1 O7 C21 C22 . 48.3(2)
C23 O8 C22 C21 . 177.07(18)
Na1 O8 C22 C21 . 47.5(2)
O7 C21 C22 O8 . -62.8(2)
C22 O8 C23 C24 . -177.93(18)
Na1 O8 C23 C24 . -46.7(2)
C25 O9 C24 C23 . 85.0(2)
Na1 O9 C24 C23 . -46.3(2)
O8 C23 C24 O9 . 64.5(2)
C24 O9 C25 C26 . 174.44(17)
Na1 O9 C25 C26 . -58.48(19)
C14 N4 C26 C25 . -78.1(2)
C15 N4 C26 C25 . 84.6(2)
O9 C25 C26 N4 . -62.5(2)
Na1 S1T2 C1T2 N1T2 . -50.(20)
