#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:14:25 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039765.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_7039765
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 H39 N6 Na O12'
_chemical_formula_weight         674.64
_chemical_name_systematic        2_NaNO2
_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                 98.9264(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2165(7)
_cell_length_b                   27.9980(19)
_cell_length_c                   11.4145(7)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.3895
_cell_measurement_theta_min      2.9729
_cell_volume                     3225.5(4)
_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_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0343
_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            34193
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_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    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.288
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+2.1610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                4276
_reflns_number_total             5710
_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               7039765
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
Na Na1 0.80052(8) 0.85034(3) 0.55821(7) 0.0234(2) Uani d . . . 1 . .
O O1 0.70720(18) 0.28821(6) 0.52472(16) 0.0442(5) Uani d . . . 1 . .
O O2 0.88229(17) 0.33161(6) 0.52464(16) 0.0429(4) Uani d . . . 1 . .
O O3 0.62867(14) 0.54633(5) 0.68756(13) 0.0281(4) Uani d . . . 1 . .
O O4 0.71255(14) 0.69931(5) 0.90889(12) 0.0261(3) Uani d . . . 1 . .
O O5 0.57277(13) 0.84931(5) 0.62594(12) 0.0209(3) Uani d . . . 1 . .
O O6 0.67516(13) 0.92465(5) 0.50303(13) 0.0247(3) Uani d . . . 1 . .
O O7 0.94694(14) 0.92313(5) 0.49700(13) 0.0302(4) Uani d . . . 1 . .
O O8 1.03688(13) 0.83114(5) 0.53342(13) 0.0274(4) Uani d . . . 1 . .
O O9 0.87189(13) 0.77579(5) 0.65550(12) 0.0239(3) Uani d . . . 1 . .
N N1 0.7661(2) 0.32667(7) 0.53757(16) 0.0327(5) Uani d . . . 1 . .
H H3N 0.339(2) 0.5460(8) 0.6932(19) 0.022(6) Uiso d . . . 1 . .
N N2 0.47613(19) 0.48612(6) 0.64507(16) 0.0248(4) Uani d . . . 1 . .
H H2N 0.394(2) 0.4805(8) 0.6441(19) 0.025(6) Uiso d . . . 1 . .
N N3 0.40986(19) 0.55870(6) 0.70097(16) 0.0251(4) Uani d . . . 1 . .
N N4 0.63942(16) 0.75434(6) 0.76923(14) 0.0208(4) Uani d . . . 1 . .
C C1 0.6934(2) 0.36849(8) 0.56784(19) 0.0271(5) Uani d . . . 1 . .
C C2 0.5573(2) 0.36543(8) 0.56275(19) 0.0285(5) Uani d . . . 1 . .
H H2 0.5119 0.3363 0.5415 0.034 Uiso calc U . R 1 . .
C C3 0.4895(2) 0.40518(8) 0.58899(19) 0.0275(5) Uani d . . . 1 . .
H H3 0.3961 0.4035 0.5856 0.033 Uiso calc U . R 1 . .
C C4 0.5552(2) 0.44820(7) 0.62068(18) 0.0232(5) Uani d . . . 1 . .
C C5 0.6928(2) 0.45052(8) 0.6261(2) 0.0290(5) Uani d . . . 1 . .
H H5 0.7388 0.4794 0.6481 0.035 Uiso calc U . R 1 . .
C C6 0.7612(2) 0.41038(8) 0.5990(2) 0.0303(5) Uani d . . . 1 . .
H H6 0.8545 0.4117 0.6018 0.036 Uiso calc U . R 1 . .
C C7 0.5155(2) 0.53212(7) 0.67862(18) 0.0223(5) Uani d . . . 1 . .
C C8 0.4079(2) 0.60691(7) 0.73443(17) 0.0209(5) Uani d . . . 1 . .
C C9 0.2838(2) 0.62642(8) 0.74265(19) 0.0247(5) Uani d . . . 1 . .
H H9 0.2067 0.6071 0.7258 0.03 Uiso calc U . R 1 . .
C C10 0.2725(2) 0.67332(8) 0.77498(19) 0.0273(5) Uani d . . . 1 . .
H H10 0.1878 0.686 0.7821 0.033 Uiso calc U . R 1 . .
C C11 0.3828(2) 0.70223(8) 0.79715(19) 0.0253(5) Uani d . . . 1 . .
H H11 0.3743 0.7349 0.8172 0.03 Uiso calc U . R 1 . .
C C12 0.5068(2) 0.68294(7) 0.78980(17) 0.0207(5) Uani d . . . 1 . .
C C13 0.5198(2) 0.63536(7) 0.75984(17) 0.0204(5) Uani d . . . 1 . .
H H13 0.6051 0.6223 0.7567 0.024 Uiso calc U . R 1 . .
C C14 0.6290(2) 0.71231(7) 0.82499(18) 0.0222(5) Uani d . . . 1 . .
C C15 0.5714(2) 0.76308(7) 0.64823(17) 0.0206(5) Uani d . . . 1 . .
H H15A 0.5123 0.7357 0.6237 0.025 Uiso calc U . R 1 . .
H H15B 0.6386 0.7642 0.5945 0.025 Uiso calc U . R 1 . .
C C16 0.49031(19) 0.80830(7) 0.63143(19) 0.0216(5) Uani d . . . 1 . .
H H16A 0.4261 0.806 0.5572 0.026 Uiso calc U . R 1 . .
H H16B 0.4397 0.812 0.6981 0.026 Uiso calc U . R 1 . .
C C17 0.4957(2) 0.88962(7) 0.58265(19) 0.0224(5) Uani d . . . 1 . .
H H17A 0.4275 0.8958 0.6336 0.027 Uiso calc U . R 1 . .
H H17B 0.4501 0.8832 0.5012 0.027 Uiso calc U . R 1 . .
C C18 0.5837(2) 0.93235(7) 0.5824(2) 0.0256(5) Uani d . . . 1 . .
H H18A 0.5294 0.961 0.5578 0.031 Uiso calc U . R 1 . .
H H18B 0.632 0.938 0.6633 0.031 Uiso calc U . R 1 . .
C C19 0.7487(2) 0.96671(8) 0.4860(2) 0.0291(5) Uani d . . . 1 . .
H H19A 0.7845 0.981 0.5637 0.035 Uiso calc U . R 1 . .
H H19B 0.6904 0.9905 0.4396 0.035 Uiso calc U . R 1 . .
C C20 0.8597(2) 0.95349(8) 0.4211(2) 0.0316(5) Uani d . . . 1 . .
H H20A 0.8249 0.9366 0.3465 0.038 Uiso calc U . R 1 . .
H H20B 0.9071 0.9825 0.4013 0.038 Uiso calc U . R 1 . .
C C21 1.0551(2) 0.90588(9) 0.4452(2) 0.0327(6) Uani d . . . 1 . .
H H21A 1.1158 0.9324 0.4335 0.039 Uiso calc U . R 1 . .
H H21B 1.0229 0.8912 0.3672 0.039 Uiso calc U . R 1 . .
C C22 1.1254(2) 0.86956(8) 0.5281(2) 0.0314(5) Uani d . . . 1 . .
H H22A 1.2063 0.8583 0.4988 0.038 Uiso calc U . R 1 . .
H H22B 1.1515 0.8836 0.6079 0.038 Uiso calc U . R 1 . .
C C23 1.0902(2) 0.79361(8) 0.6109(2) 0.0290(5) Uani d . . . 1 . .
H H23A 1.1174 0.806 0.6922 0.035 Uiso calc U . R 1 . .
H H23B 1.1685 0.7793 0.583 0.035 Uiso calc U . R 1 . .
C C24 0.9833(2) 0.75723(8) 0.6095(2) 0.0285(5) Uani d . . . 1 . .
H H24A 0.9547 0.7463 0.527 0.034 Uiso calc U . R 1 . .
H H24B 1.0187 0.7293 0.6574 0.034 Uiso calc U . R 1 . .
C C25 0.8808(2) 0.76973(8) 0.78046(18) 0.0273(5) Uani d . . . 1 . .
H H25A 0.9542 0.7893 0.8223 0.033 Uiso calc U . R 1 . .
H H25B 0.8986 0.7358 0.8019 0.033 Uiso calc U . R 1 . .
C C26 0.7516(2) 0.78510(8) 0.81591(19) 0.0244(5) Uani d . . . 1 . .
H H26A 0.7612 0.7855 0.9036 0.029 Uiso calc U . R 1 . .
H H26B 0.7319 0.8181 0.7876 0.029 Uiso calc U . R 1 . .
O O1S 0.90355(17) 0.88884(6) 0.73444(15) 0.0391(4) Uani d . . D 1 . .
H H1S 0.861(2) 0.9118(7) 0.778(2) 0.059 Uiso d U . D 1 . .
H H2S 0.956(2) 0.9062(8) 0.686(2) 0.059 Uiso d U . D 1 . .
O O1A 0.20658(16) 0.46579(6) 0.65663(16) 0.0432(4) Uani d . P D 0.75 A 1
O O2A 0.0441(2) 0.49761(8) 0.7171(2) 0.0467(6) Uani d . P D 0.75 A 1
N N1A 0.1476(4) 0.50162(14) 0.6805(3) 0.0209(8) Uani d . P D 0.75 A 1
O O1B 0.20658(16) 0.46579(6) 0.65663(16) 0.0432(4) Uani d . P D 0.25 B 2
O O2B 0.1431(11) 0.5273(4) 0.6913(10) 0.080(4) Uiso d . P D 0.25 B 2
N N1B 0.1165(13) 0.4900(4) 0.6758(14) 0.033(5) Uiso d . P D 0.25 B 2
N N1T 0.7615(3) 0.66650(8) 0.6103(2) 0.0545(6) Uani d . . . 1 . .
C C1T 0.8256(2) 0.63356(9) 0.6002(2) 0.0346(6) Uani d . . . 1 . .
C C2T 0.9031(3) 0.59220(9) 0.5848(2) 0.0469(7) Uani d . . . 1 . .
H H2T1 0.8649 0.5756 0.5119 0.07 Uiso calc U . R 1 . .
H H2T2 0.9036 0.5708 0.6528 0.07 Uiso calc U . R 1 . .
H H2T3 0.9941 0.6019 0.5792 0.07 Uiso calc U . R 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
O4 Na1 O1S 4_575 . 169.25(7)
O4 Na1 O9 4_575 . 82.69(5)
O1S Na1 O9 . . 86.59(6)
O4 Na1 O6 4_575 . 101.22(6)
O1S Na1 O6 . . 88.74(6)
O9 Na1 O6 . . 161.56(6)
O4 Na1 O8 4_575 . 93.40(6)
O1S Na1 O8 . . 83.47(6)
O9 Na1 O8 . . 69.14(5)
O6 Na1 O8 . . 127.98(6)
O4 Na1 O5 4_575 . 86.99(5)
O1S Na1 O5 . . 93.06(6)
O9 Na1 O5 . . 94.29(5)
O6 Na1 O5 . . 68.15(5)
O8 Na1 O5 . . 163.19(6)
O4 Na1 O7 4_575 . 116.13(6)
O1S Na1 O7 . . 71.63(6)
O9 Na1 O7 . . 129.29(5)
O6 Na1 O7 . . 65.32(5)
O8 Na1 O7 . . 63.41(5)
O5 Na1 O7 . . 130.98(5)
O4 Na1 H2S 4_575 . 162.2(4)
O1S Na1 H2S . . 22.3(3)
O9 Na1 H2S . . 98.7(5)
O6 Na1 H2S . . 83.1(6)
O8 Na1 H2S . . 70.8(5)
O5 Na1 H2S . . 110.5(4)
O7 Na1 H2S . . 49.8(3)
C14 O4 Na1 . 4_576 155.08(14)
C17 O5 C16 . . 110.77(14)
C17 O5 Na1 . . 111.48(11)
C16 O5 Na1 . . 126.18(11)
C18 O6 C19 . . 112.09(16)
C18 O6 Na1 . . 109.41(12)
C19 O6 Na1 . . 117.78(12)
C21 O7 C20 . . 113.90(17)
C21 O7 Na1 . . 110.61(13)
C20 O7 Na1 . . 106.85(12)
C22 O8 C23 . . 113.73(16)
C22 O8 Na1 . . 118.09(12)
C23 O8 Na1 . . 111.48(12)
C24 O9 C25 . . 113.26(16)
C24 O9 Na1 . . 110.26(12)
C25 O9 Na1 . . 121.96(12)
O2 N1 O1 . . 123.25(19)
O2 N1 C1 . . 118.5(2)
O1 N1 C1 . . 118.3(2)
C7 N2 C4 . . 127.86(19)
C7 N2 H2N . . 114.7(15)
C4 N2 H2N . . 117.3(15)
C7 N3 C8 . . 128.28(19)
C7 N3 H3N . . 117.7(16)
C8 N3 H3N . . 114.0(16)
C14 N4 C26 . . 117.06(17)
C14 N4 C15 . . 121.93(17)
C26 N4 C15 . . 118.26(16)
C6 C1 C2 . . 121.5(2)
C6 C1 N1 . . 119.4(2)
C2 C1 N1 . . 119.1(2)
C3 C2 C1 . . 118.7(2)
C3 C2 H2 . . 120.7
C1 C2 H2 . . 120.7
C2 C3 C4 . . 121.2(2)
C2 C3 H3 . . 119.4
C4 C3 H3 . . 119.4
N2 C4 C3 . . 116.11(19)
N2 C4 C5 . . 124.57(19)
C3 C4 C5 . . 119.3(2)
C6 C5 C4 . . 119.4(2)
C6 C5 H5 . . 120.3
C4 C5 H5 . . 120.3
C1 C6 C5 . . 119.8(2)
C1 C6 H6 . . 120.1
C5 C6 H6 . . 120.1
O3 C7 N3 . . 125.2(2)
O3 C7 N2 . . 124.09(19)
N3 C7 N2 . . 110.74(18)
C13 C8 C9 . . 119.28(19)
C13 C8 N3 . . 124.24(19)
C9 C8 N3 . . 116.48(18)
C10 C9 C8 . . 120.4(2)
C10 C9 H9 . . 119.8
C8 C9 H9 . . 119.8
C9 C10 C11 . . 120.7(2)
C9 C10 H10 . . 119.7
C11 C10 H10 . . 119.7
C10 C11 C12 . . 119.1(2)
C10 C11 H11 . . 120.4
C12 C11 H11 . . 120.4
C13 C12 C11 . . 120.71(19)
C13 C12 C14 . . 119.08(18)
C11 C12 C14 . . 119.98(18)
C12 C13 C8 . . 119.70(19)
C12 C13 H13 . . 120.1
C8 C13 H13 . . 120.1
O4 C14 N4 . . 121.82(19)
O4 C14 C12 . . 119.58(18)
N4 C14 C12 . . 118.41(18)
N4 C15 C16 . . 115.48(17)
N4 C15 H15A . . 108.4
C16 C15 H15A . . 108.4
N4 C15 H15B . . 108.4
C16 C15 H15B . . 108.4
H15A C15 H15B . . 107.5
O5 C16 C15 . . 111.31(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 . . 109.60(16)
O5 C17 H17A . . 109.7
C18 C17 H17A . . 109.8
O5 C17 H17B . . 109.7
C18 C17 H17B . . 109.8
H17A C17 H17B . . 108.2
O6 C18 C17 . . 109.63(17)
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 . . 108.64(17)
O6 C19 H19A . . 110.0
C20 C19 H19A . . 110.0
O6 C19 H19B . . 110.0
C20 C19 H19B . . 110.0
H19A C19 H19B . . 108.3
O7 C20 C19 . . 107.34(18)
O7 C20 H20A . . 110.2
C19 C20 H20A . . 110.2
O7 C20 H20B . . 110.2
C19 C20 H20B . . 110.2
H20A C20 H20B . . 108.5
O7 C21 C22 . . 107.29(18)
O7 C21 H21A . . 110.3
C22 C21 H21A . . 110.3
O7 C21 H21B . . 110.3
C22 C21 H21B . . 110.3
H21A C21 H21B . . 108.5
O8 C22 C21 . . 107.29(17)
O8 C22 H22A . . 110.3
C21 C22 H22A . . 110.3
O8 C22 H22B . . 110.3
C21 C22 H22B . . 110.3
H22A C22 H22B . . 108.5
O8 C23 C24 . . 106.75(17)
O8 C23 H23A . . 110.4
C24 C23 H23A . . 110.4
O8 C23 H23B . . 110.4
C24 C23 H23B . . 110.4
H23A C23 H23B . . 108.6
O9 C24 C23 . . 111.88(18)
O9 C24 H24A . . 109.2
C23 C24 H24A . . 109.2
O9 C24 H24B . . 109.2
C23 C24 H24B . . 109.2
H24A C24 H24B . . 107.9
O9 C25 C26 . . 108.23(17)
O9 C25 H25A . . 110.1
C26 C25 H25A . . 110.1
O9 C25 H25B . . 110.1
C26 C25 H25B . . 110.1
H25A C25 H25B . . 108.4
N4 C26 C25 . . 113.83(17)
N4 C26 H26A . . 108.8
C25 C26 H26A . . 108.8
N4 C26 H26B . . 108.8
C25 C26 H26B . . 108.8
H26A C26 H26B . . 107.7
Na1 O1S H1S . . 124.6(17)
Na1 O1S H2S . . 87.4(16)
H1S O1S H2S . . 107.2(17)
O2A N1A O1A . . 119.5(4)
N1T C1T C2T . . 178.5(3)
C1T C2T H2T1 . . 109.5
C1T C2T H2T2 . . 109.5
H2T1 C2T H2T2 . . 109.5
C1T C2T H2T3 . . 109.5
H2T1 C2T H2T3 . . 109.5
H2T2 C2T H2T3 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Na1 O4 4_575 2.2738(16)
Na1 O1S . 2.3788(18)
Na1 O9 . 2.4229(16)
Na1 O6 . 2.4730(16)
Na1 O8 . 2.5322(16)
Na1 O5 . 2.5633(16)
Na1 O7 . 2.6839(17)
Na1 H2S . 2.52(3)
O1 N1 . 1.231(2)
O2 N1 . 1.227(2)
O3 C7 . 1.212(2)
O4 C14 . 1.235(2)
O4 Na1 4_576 2.2738(16)
O5 C17 . 1.420(2)
O5 C16 . 1.431(2)
O6 C18 . 1.415(3)
O6 C19 . 1.426(2)
O7 C21 . 1.416(3)
O7 C20 . 1.424(3)
O8 C22 . 1.413(3)
O8 C23 . 1.426(3)
O9 C24 . 1.424(2)
O9 C25 . 1.425(2)
N1 C1 . 1.456(3)
N2 C7 . 1.385(3)
N2 C4 . 1.388(3)
N2 H2N . 0.85(2)
N3 C7 . 1.367(3)
N3 C8 . 1.404(3)
N3 H3N . 0.80(2)
N4 C14 . 1.350(3)
N4 C26 . 1.467(3)
N4 C15 . 1.467(2)
C1 C6 . 1.380(3)
C1 C2 . 1.386(3)
C2 C3 . 1.368(3)
C2 H2 . 0.95
C3 C4 . 1.399(3)
C3 H3 . 0.95
C4 C5 . 1.399(3)
C5 C6 . 1.383(3)
C5 H5 . 0.95
C6 H6 . 0.95
C8 C13 . 1.387(3)
C8 C9 . 1.397(3)
C9 C10 . 1.374(3)
C9 H9 . 0.95
C10 C11 . 1.378(3)
C10 H10 . 0.95
C11 C12 . 1.392(3)
C11 H11 . 0.95
C12 C13 . 1.387(3)
C12 C14 . 1.497(3)
C13 H13 . 0.95
C15 C16 . 1.509(3)
C15 H15A . 0.99
C15 H15B . 0.99
C16 H16A . 0.99
C16 H16B . 0.99
C17 C18 . 1.496(3)
C17 H17A . 0.99
C17 H17B . 0.99
C18 H18A . 0.99
C18 H18B . 0.99
C19 C20 . 1.493(3)
C19 H19A . 0.99
C19 H19B . 0.99
C20 H20A . 0.99
C20 H20B . 0.99
C21 C22 . 1.495(3)
C21 H21A . 0.99
C21 H21B . 0.99
C22 H22A . 0.99
C22 H22B . 0.99
C23 C24 . 1.491(3)
C23 H23A . 0.99
C23 H23B . 0.99
C24 H24A . 0.99
C24 H24B . 0.99
C25 C26 . 1.502(3)
C25 H25A . 0.99
C25 H25B . 0.99
C26 H26A . 0.99
C26 H26B . 0.99
O1S H1S . 0.958(10)
O1S H2S . 0.958(10)
O1A N1A . 1.222(3)
O2A N1A . 1.201(4)
O2B N1B . 1.088(13)
N1T C1T . 1.147(3)
C1T C2T . 1.429(4)
C2T H2T1 . 0.98
C2T H2T2 . 0.98
C2T H2T3 . 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
N3 H3N O1A . 0.80(2) 2.62(2) 3.318(3) 147.(2)
N3 H3N N1A . 0.80(2) 2.30(2) 3.097(5) 173.(2)
N3 H3N O2B . 0.80(2) 2.07(3) 2.850(11) 167.(2)
N2 H2N O1A . 0.85(2) 1.99(2) 2.835(3) 175.(2)
N2 H2N N1A . 0.85(2) 2.68(2) 3.470(4) 154.7(19)
O1S H1S O1A 2_656 0.958(10) 1.864(12) 2.809(2) 168.(2)
O1S H1S O2A 2_656 0.958(10) 2.59(2) 3.126(3) 116.0(17)
O1S H1S N1A 2_656 0.958(10) 2.562(18) 3.368(4) 141.9(19)
O1S H1S N1B 2_656 0.958(10) 2.25(2) 3.028(13) 137.5(19)
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
O2 N1 C1 C6 . -10.0(3)
O1 N1 C1 C6 . 171.0(2)
O2 N1 C1 C2 . 169.0(2)
O1 N1 C1 C2 . -10.1(3)
C6 C1 C2 C3 . 0.2(3)
N1 C1 C2 C3 . -178.68(19)
C1 C2 C3 C4 . -0.1(3)
C7 N2 C4 C3 . 179.7(2)
C7 N2 C4 C5 . -0.2(3)
C2 C3 C4 N2 . 179.8(2)
C2 C3 C4 C5 . -0.3(3)
N2 C4 C5 C6 . -179.6(2)
C3 C4 C5 C6 . 0.6(3)
C2 C1 C6 C5 . 0.1(3)
N1 C1 C6 C5 . 179.0(2)
C4 C5 C6 C1 . -0.5(3)
C8 N3 C7 O3 . 2.1(4)
C8 N3 C7 N2 . -178.49(19)
C4 N2 C7 O3 . 2.7(3)
C4 N2 C7 N3 . -176.72(19)
C7 N3 C8 C13 . -5.3(3)
C7 N3 C8 C9 . 175.1(2)
C13 C8 C9 C10 . 0.3(3)
N3 C8 C9 C10 . 179.91(19)
C8 C9 C10 C11 . 1.5(3)
C9 C10 C11 C12 . -1.9(3)
C10 C11 C12 C13 . 0.4(3)
C10 C11 C12 C14 . -174.02(19)
C11 C12 C13 C8 . 1.4(3)
C14 C12 C13 C8 . 175.88(18)
C9 C8 C13 C12 . -1.7(3)
N3 C8 C13 C12 . 178.70(19)
Na1 O4 C14 N4 4_576 176.8(2)
Na1 O4 C14 C12 4_576 2.0(4)
C26 N4 C14 O4 . -2.6(3)
C15 N4 C14 O4 . 158.28(19)
C26 N4 C14 C12 . 172.29(17)
C15 N4 C14 C12 . -26.8(3)
C13 C12 C14 O4 . -57.1(3)
C11 C12 C14 O4 . 117.4(2)
C13 C12 C14 N4 . 127.9(2)
C11 C12 C14 N4 . -57.6(3)
C14 N4 C15 C16 . 129.0(2)
C26 N4 C15 C16 . -70.3(2)
C17 O5 C16 C15 . 166.20(16)
Na1 O5 C16 C15 . 26.5(2)
N4 C15 C16 O5 . 77.8(2)
C16 O5 C17 C18 . 177.78(17)
Na1 O5 C17 C18 . -36.37(19)
C19 O6 C18 C17 . 171.49(17)
Na1 O6 C18 C17 . -55.95(18)
O5 C17 C18 O6 . 63.5(2)
C18 O6 C19 C20 . 169.11(17)
Na1 O6 C19 C20 . 40.9(2)
C21 O7 C20 C19 . 177.47(18)
Na1 O7 C20 C19 . 55.01(18)
O6 C19 C20 O7 . -65.3(2)
C20 O7 C21 C22 . -172.09(18)
Na1 O7 C21 C22 . -51.73(19)
C23 O8 C22 C21 . -179.33(18)
Na1 O8 C22 C21 . -45.9(2)
O7 C21 C22 O8 . 64.5(2)
C22 O8 C23 C24 . 177.91(17)
Na1 O8 C23 C24 . 41.38(19)
C25 O9 C24 C23 . -89.3(2)
Na1 O9 C24 C23 . 51.27(19)
O8 C23 C24 O9 . -63.4(2)
C24 O9 C25 C26 . -173.21(17)
Na1 O9 C25 C26 . 51.3(2)
C14 N4 C26 C25 . 78.0(2)
C15 N4 C26 C25 . -83.6(2)
O9 C25 C26 N4 . 66.6(2)
