#------------------------------------------------------------------------------
#$Date: 2022-09-20 10:37:23 +0200 (Tue 20 de Sep de 2022) $
#$Revision: 277996 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/57/8105795.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_8105795
loop_
_publ_author_name
'Solomane, Nolwazi'
'Ajibade, Peter A.'
'Omondi, Bernard'
_publ_section_title
;
 Crystal structure of sodium morpholine-4-carbodithioate, (C5H12NNaO3S2)
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              605
_journal_page_last               607
_journal_paper_doi               10.1515/ncrs-2018-0512
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         '0.25(C20 H48 N4 Na4 O12 S8)'
_chemical_formula_sum            'C5 H12 N Na O3 S2'
_chemical_formula_weight         221.27
_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'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 102.074(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.8222(13)
_cell_length_b                   5.6782(3)
_cell_length_c                   12.3810(6)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.89
_cell_volume                     1981.43(17)
_computing_cell_refinement       'COSMO (Bruker, V1.61, 2009)'
_computing_data_collection       'COSMO (Bruker, V1.61, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31639
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.406
_diffrn_reflns_theta_min         1.445
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      .
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4506
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0104P)²+1.6980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4308
_reflns_number_total             4506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0512_suppl.cif
_cod_data_source_block           mo_pa_ns_nsl4_0m
_cod_database_code               8105795
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.927
_shelx_estimated_absorpt_t_min   0.827
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_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.55623(2) 0.03105(6) 0.78588(3) 0.01240(8) Uani 1 1 d . . . . .
O1 O 0.45297(4) -0.09325(19) 0.91778(9) 0.0155(2) Uani 1 1 d . . . . .
S2 S 0.63255(2) 0.23405(7) 0.96360(3) 0.01908(9) Uani 1 1 d . . . . .
S4 S 0.94367(2) -0.03262(6) 1.23051(3) 0.01196(8) Uani 1 1 d . . . . .
S3 S 0.86773(2) -0.24153(6) 1.33344(3) 0.01535(8) Uani 1 1 d . . . . .
Na1 Na 0.49327(2) 0.25887(10) 0.91592(4) 0.01334(12) Uani 1 1 d . . . . .
Na2 Na 0.99301(2) 0.24134(10) 1.07727(4) 0.01347(12) Uani 1 1 d . . . . .
O2 O 0.54519(4) 0.5878(2) 0.94798(9) 0.0150(2) Uani 1 1 d . . . . .
O3 O 0.95269(4) 0.59302(19) 1.03569(9) 0.0151(2) Uani 1 1 d . . . . .
O4 O 1.04453(4) -0.0892(2) 1.09677(9) 0.0155(2) Uani 1 1 d . . . . .
O1A O 0.71454(6) -0.3683(3) 0.76431(14) 0.0275(4) Uani 0.8 1 d . U P A 1
C2A C 0.66508(7) -0.3968(4) 0.72608(17) 0.0224(4) Uani 0.8 1 d . U P A 1
H2AA H 0.651540 -0.473359 0.784375 0.027 Uiso 0.8 1 calc R . P A 1
H2AB H 0.659231 -0.501320 0.660638 0.027 Uiso 0.8 1 calc R . P A 1
C1A C 0.64031(8) -0.1632(5) 0.69550(19) 0.0179(5) Uani 0.8 1 d . U P A 1
H1AA H 0.652399 -0.088940 0.634480 0.022 Uiso 0.8 1 calc R . P A 1
H1AB H 0.605753 -0.188696 0.670403 0.022 Uiso 0.8 1 calc R . P A 1
N1A N 0.64941(6) -0.0095(3) 0.79245(16) 0.0150(4) Uani 0.8 1 d . U P A 1
C1 C 0.61594(5) 0.0703(3) 0.84542(12) 0.0172(3) Uani 1 1 d . . . . .
C3A C 0.72386(8) -0.2202(5) 0.85912(19) 0.0268(5) Uani 0.8 1 d . U P A 1
H3AA H 0.758564 -0.200031 0.884208 0.032 Uiso 0.8 1 calc R . P A 1
H3AB H 0.711654 -0.296028 0.919601 0.032 Uiso 0.8 1 calc R . P A 1
C4A C 0.70071(7) 0.0202(4) 0.83457(18) 0.0221(4) Uani 0.8 1 d . U P A 1
H4AA H 0.706321 0.116435 0.902748 0.027 Uiso 0.8 1 calc R . P A 1
H4AB H 0.714882 0.103137 0.778969 0.027 Uiso 0.8 1 calc R . P A 1
C7 C 0.88425(5) -0.0648(3) 1.23605(13) 0.0200(3) Uani 1 1 d . . . . .
N1B N 0.6461(3) -0.1046(17) 0.8302(6) 0.0229(17) Uani 0.2 1 d . . P A 2
C3B C 0.6741(3) -0.1908(19) 0.6646(7) 0.033(2) Uani 0.2 1 d D U P A 2
H3A H 0.668880 -0.283507 0.595410 0.039 Uiso 0.2 1 calc R . P A 2
H3B H 0.670723 -0.021693 0.645134 0.039 Uiso 0.2 1 calc R . P A 2
O1B O 0.7211(2) -0.2362(17) 0.7295(6) 0.0385(19) Uani 0.2 1 d D U P A 2
C4B C 0.7287(3) -0.083(2) 0.8248(7) 0.035(2) Uani 0.2 1 d D U P A 2
H12A H 0.761660 -0.100481 0.867208 0.042 Uiso 0.2 1 calc R . P A 2
H12B H 0.724018 0.083056 0.800456 0.042 Uiso 0.2 1 calc R . P A 2
C5B C 0.6959(3) -0.1413(18) 0.8945(7) 0.032(2) Uani 0.2 1 d D U P A 2
H13A H 0.701842 -0.039784 0.960984 0.038 Uiso 0.2 1 calc R . P A 2
H13B H 0.700271 -0.307453 0.918704 0.038 Uiso 0.2 1 calc R . P A 2
C2B C 0.6398(3) -0.2571(19) 0.7294(8) 0.023(2) Uani 0.2 1 d D U P A 2
H15A H 0.644200 -0.424523 0.751503 0.027 Uiso 0.2 1 calc R . P A 2
H15B H 0.607240 -0.237908 0.684652 0.027 Uiso 0.2 1 calc R . P A 2
O2A O 0.7808(2) 0.3381(8) 1.0415(4) 0.0241(8) Uani 0.65 1 d . U P B 1
N2A N 0.85009(7) 0.0104(4) 1.15107(17) 0.0150(4) Uani 0.65 1 d . U P B 1
C5A C 0.79895(8) -0.0287(5) 1.1431(2) 0.0213(5) Uani 0.65 1 d . U P B 1
H5AA H 0.793880 -0.112700 1.209790 0.026 Uiso 0.65 1 calc R . P B 1
H5AB H 0.786137 -0.127670 1.077873 0.026 Uiso 0.65 1 calc R . P B 1
C8A C 0.85855(8) 0.1566(5) 1.0594(2) 0.0183(5) Uani 0.65 1 d . U P B 1
H8AA H 0.848921 0.069446 0.988992 0.022 Uiso 0.65 1 calc R . P B 1
H8AB H 0.892800 0.193185 1.070167 0.022 Uiso 0.65 1 calc R . P B 1
C7A C 0.83047(8) 0.3831(5) 1.0539(2) 0.0223(5) Uani 0.65 1 d . U P B 1
H7AC H 0.841840 0.474885 1.122310 0.027 Uiso 0.65 1 calc R . P B 1
H7AD H 0.835826 0.478690 0.990767 0.027 Uiso 0.65 1 calc R . P B 1
C6A C 0.77320(12) 0.2054(7) 1.1329(3) 0.0238(7) Uani 0.65 1 d . U P B 1
H6AC H 0.738765 0.176893 1.124981 0.029 Uiso 0.65 1 calc R . P B 1
H6AD H 0.784221 0.297518 1.201369 0.029 Uiso 0.65 1 calc R . P B 1
N2B N 0.85459(12) 0.1221(7) 1.1920(3) 0.0129(7) Uani 0.35 1 d . U P B 2
C6B C 0.86342(15) 0.2834(9) 1.1047(4) 0.0178(9) Uani 0.35 1 d . U P B 2
H2C H 0.895502 0.255411 1.090399 0.021 Uiso 0.35 1 calc R . P B 2
H2D H 0.861639 0.448896 1.128646 0.021 Uiso 0.35 1 calc R . P B 2
C7B C 0.82628(16) 0.2389(9) 1.0006(4) 0.0217(9) Uani 0.35 1 d . U P B 2
H9AA H 0.831825 0.346724 0.941786 0.026 Uiso 0.35 1 calc R . P B 2
H9AB H 0.829497 0.075408 0.975394 0.026 Uiso 0.35 1 calc R . P B 2
C9B C 0.80589(14) 0.1546(8) 1.2098(3) 0.0172(8) Uani 0.35 1 d . U P B 2
H6AA H 0.802222 0.316016 1.237083 0.021 Uiso 0.35 1 calc R . P B 2
H6AB H 0.799714 0.041440 1.265959 0.021 Uiso 0.35 1 calc R . P B 2
C8B C 0.7710(2) 0.1153(12) 1.1023(5) 0.0211(12) Uani 0.35 1 d . U P B 2
H7AA H 0.773330 -0.049684 1.078147 0.025 Uiso 0.35 1 calc R . P B 2
H7AB H 0.738366 0.141104 1.113547 0.025 Uiso 0.35 1 calc R . P B 2
O2B O 0.7800(4) 0.2726(15) 1.0174(8) 0.0224(15) Uani 0.35 1 d . . P B 2
H1A H 0.4492(7) -0.179(4) 0.8673(17) 0.026(5) Uiso 1 1 d . . . . .
H3C H 0.9494(7) 0.679(4) 1.0831(17) 0.026(5) Uiso 1 1 d . . . . .
H2A H 0.5467(7) 0.691(4) 0.9045(17) 0.028(5) Uiso 1 1 d . . . . .
H4A H 1.0458(7) -0.198(4) 1.1437(18) 0.033(6) Uiso 1 1 d . . . . .
H2B H 0.5699(8) 0.514(4) 0.9506(16) 0.030(6) Uiso 1 1 d . . . . .
H4B H 1.0680(8) -0.015(4) 1.1179(17) 0.034(6) Uiso 1 1 d . . . . .
H3D H 0.9294(8) 0.608(4) 0.9877(18) 0.032(6) Uiso 1 1 d . . . . .
H1B H 0.4288(8) -0.110(4) 0.9439(18) 0.039(6) 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
Na1 S1 Na1 115.760(15) . 2_646
C1 S1 Na1 112.21(5) . .
C1 S1 Na1 131.96(5) . 2_646
Na1 O1 Na1 96.19(4) . 3_657
Na1 O1 H1A 121.1(15) . .
Na1 O1 H1A 112.6(15) 3_657 .
Na1 O1 H1B 124.4(16) . .
Na1 O1 H1B 93.6(15) 3_657 .
H1A O1 H1B 105(2) . .
Na2 S4 Na2 115.690(15) 2_747 .
C7 S4 Na2 111.61(5) . 2_747
C7 S4 Na2 132.42(5) . .
S1 Na1 S1 90.622(17) . 2_656
S1 Na1 Na1 87.32(2) . 3_657
S1 Na1 Na1 132.63(3) . 3_667
S1 Na1 Na1 151.00(3) 2_656 3_657
S1 Na1 Na1 93.88(2) 2_656 3_667
S1 Na1 H2B 95.1(5) 2_656 .
S1 Na1 H2B 74.8(5) . .
O1 Na1 S1 89.65(3) . .
O1 Na1 S1 86.47(3) 3_657 .
O1 Na1 S1 168.47(3) 3_657 2_656
O1 Na1 S1 107.35(3) . 2_656
O1 Na1 O1 83.81(4) . 3_657
O1 Na1 Na1 40.05(3) 3_657 3_657
O1 Na1 Na1 132.87(4) . 3_667
O1 Na1 Na1 43.76(3) . 3_657
O1 Na1 Na1 80.02(3) 3_657 3_667
O1 Na1 O2 90.01(4) . 3_667
O1 Na1 O2 167.92(5) . .
O1 Na1 H2B 73.3(5) 3_657 .
O1 Na1 H2B 152.8(5) . .
Na1 Na1 Na1 108.65(3) 3_667 3_657
Na1 Na1 H2B 112.1(5) 3_657 .
Na1 Na1 H2B 57.9(5) 3_667 .
O2 Na1 S1 100.93(3) 3_667 2_656
O2 Na1 S1 168.00(4) 3_667 .
O2 Na1 S1 89.88(3) . .
O2 Na1 S1 84.73(3) . 2_656
O2 Na1 O1 84.11(4) . 3_657
O2 Na1 O1 81.56(4) 3_667 3_657
O2 Na1 Na1 84.15(3) 3_667 3_657
O2 Na1 Na1 44.05(3) 3_667 3_667
O2 Na1 Na1 43.90(3) . 3_667
O2 Na1 Na1 124.16(4) . 3_657
O2 Na1 O2 87.95(4) 3_667 .
O2 Na1 H2B 100.7(5) 3_667 .
O2 Na1 H2B 18.3(5) . .
S4 Na2 S4 90.592(17) 2_757 .
S4 Na2 Na2 151.38(3) . 3_767
S4 Na2 Na2 132.15(3) 2_757 3_757
S4 Na2 Na2 87.40(2) 2_757 3_767
S4 Na2 Na2 93.71(2) . 3_757
S4 Na2 H4B 74.8(5) 2_757 .
S4 Na2 H4B 94.2(5) . .
Na2 Na2 Na2 108.67(3) 3_757 3_767
Na2 Na2 H4B 112.7(5) 3_767 .
Na2 Na2 H4B 57.4(5) 3_757 .
O3 Na2 S4 90.07(3) . 2_757
O3 Na2 S4 107.63(3) . .
O3 Na2 S4 86.21(3) 3_767 2_757
O3 Na2 S4 168.02(3) 3_767 .
O3 Na2 Na2 40.07(3) 3_767 3_767
O3 Na2 Na2 43.87(3) . 3_767
O3 Na2 Na2 80.03(3) 3_767 3_757
O3 Na2 Na2 132.91(4) . 3_757
O3 Na2 O3 83.94(4) . 3_767
O3 Na2 O4 168.35(5) . .
O3 Na2 O4 89.98(4) . 3_757
O3 Na2 H4B 73.9(5) 3_767 .
O3 Na2 H4B 153.7(5) . .
O4 Na2 S4 101.42(3) 3_757 .
O4 Na2 S4 89.64(3) . 2_757
O4 Na2 S4 84.02(3) . .
O4 Na2 S4 167.37(4) 3_757 2_757
O4 Na2 Na2 43.76(3) . 3_757
O4 Na2 Na2 124.48(4) . 3_767
O4 Na2 Na2 83.89(3) 3_757 3_767
O4 Na2 Na2 44.02(3) 3_757 3_757
O4 Na2 O3 81.24(4) 3_757 3_767
O4 Na2 O3 84.41(4) . 3_767
O4 Na2 O4 87.77(4) 3_757 .
O4 Na2 H4B 100.2(5) 3_757 .
O4 Na2 H4B 17.9(5) . .
Na1 O2 Na1 92.05(4) 3_667 .
Na1 O2 H2A 125.6(14) . .
Na1 O2 H2A 107.9(15) 3_667 .
Na1 O2 H2B 133.7(14) 3_667 .
Na1 O2 H2B 96.7(15) . .
H2A O2 H2B 103.3(19) . .
Na2 O3 Na2 96.06(4) . 3_767
Na2 O3 H3C 120.2(15) . .
Na2 O3 H3C 112.0(15) 3_767 .
Na2 O3 H3D 124.0(16) . .
Na2 O3 H3D 94.0(15) 3_767 .
H3C O3 H3D 106(2) . .
Na2 O4 Na2 92.23(4) 3_757 .
Na2 O4 H4A 107.9(15) 3_757 .
Na2 O4 H4A 125.7(14) . .
Na2 O4 H4B 133.6(15) 3_757 .
Na2 O4 H4B 95.1(16) . .
H4A O4 H4B 104(2) . .
C2A O1A C3A 110.29(16) . .
O1A C2A H2AA 109.2 . .
O1A C2A H2AB 109.2 . .
O1A C2A C1A 111.88(19) . .
H2AA C2A H2AB 107.9 . .
C1A C2A H2AA 109.2 . .
C1A C2A H2AB 109.2 . .
C2A C1A H1AA 109.9 . .
C2A C1A H1AB 109.9 . .
H1AA C1A H1AB 108.3 . .
N1A C1A C2A 108.84(18) . .
N1A C1A H1AA 109.9 . .
N1A C1A H1AB 109.9 . .
C1A N1A C4A 110.71(16) . .
C1 N1A C1A 125.03(17) . .
C1 N1A C4A 123.74(17) . .
S2 C1 S1 120.40(8) . .
N1A C1 S1 119.62(12) . .
N1A C1 S2 119.67(12) . .
N1B C1 S1 116.9(3) . .
N1B C1 S2 116.2(3) . .
O1A C3A H3AA 109.3 . .
O1A C3A H3AB 109.3 . .
O1A C3A C4A 111.48(18) . .
H3AA C3A H3AB 108.0 . .
C4A C3A H3AA 109.3 . .
C4A C3A H3AB 109.3 . .
N1A C4A C3A 109.53(18) . .
N1A C4A H4AA 109.8 . .
N1A C4A H4AB 109.8 . .
C3A C4A H4AA 109.8 . .
C3A C4A H4AB 109.8 . .
H4AA C4A H4AB 108.2 . .
S3 C7 S4 120.74(9) . .
N2A C7 S4 119.99(13) . .
N2A C7 S3 117.97(13) . .
N2B C7 S4 115.59(17) . .
N2B C7 S3 118.79(17) . .
C1 N1B C5B 126.6(6) . .
C1 N1B C2B 124.6(7) . .
C2B N1B C5B 107.3(7) . .
H3A C3B H3B 108.4 . .
O1B C3B H3A 110.0 . .
O1B C3B H3B 110.0 . .
O1B C3B C2B 108.4(8) . .
C2B C3B H3A 110.0 . .
C2B C3B H3B 110.0 . .
C3B O1B C4B 108.1(7) . .
O1B C4B H12A 109.6 . .
O1B C4B H12B 109.6 . .
H12A C4B H12B 108.2 . .
C5B C4B O1B 110.1(8) . .
C5B C4B H12A 109.6 . .
C5B C4B H12B 109.6 . .
N1B C5B H13A 109.9 . .
N1B C5B H13B 109.9 . .
C4B C5B N1B 108.9(8) . .
C4B C5B H13A 109.9 . .
C4B C5B H13B 109.9 . .
H13A C5B H13B 108.3 . .
N1B C2B H15A 109.8 . .
N1B C2B H15B 109.8 . .
C3B C2B N1B 109.4(8) . .
C3B C2B H15A 109.8 . .
C3B C2B H15B 109.8 . .
H15A C2B H15B 108.2 . .
C6A O2A C7A 109.2(4) . .
C7 N2A C5A 124.08(18) . .
C7 N2A C8A 124.69(18) . .
C8A N2A C5A 111.07(18) . .
N2A C5A H5AA 109.7 . .
N2A C5A H5AB 109.7 . .
N2A C5A C6A 109.8(2) . .
H5AA C5A H5AB 108.2 . .
C6A C5A H5AA 109.7 . .
C6A C5A H5AB 109.7 . .
N2A C8A H8AA 109.7 . .
N2A C8A H8AB 109.7 . .
N2A C8A C7A 110.0(2) . .
H8AA C8A H8AB 108.2 . .
C7A C8A H8AA 109.7 . .
C7A C8A H8AB 109.7 . .
O2A C7A C8A 111.5(3) . .
O2A C7A H7AC 109.3 . .
O2A C7A H7AD 109.3 . .
C8A C7A H7AC 109.3 . .
C8A C7A H7AD 109.3 . .
H7AC C7A H7AD 108.0 . .
O2A C6A C5A 112.3(3) . .
O2A C6A H6AC 109.1 . .
O2A C6A H6AD 109.1 . .
C5A C6A H6AC 109.1 . .
C5A C6A H6AD 109.1 . .
H6AC C6A H6AD 107.9 . .
C7 N2B C6B 124.7(3) . .
C7 N2B C9B 124.0(3) . .
C9B N2B C6B 110.2(3) . .
N2B C6B H2C 110.0 . .
N2B C6B H2D 110.0 . .
N2B C6B C7B 108.6(4) . .
H2C C6B H2D 108.3 . .
C7B C6B H2C 110.0 . .
C7B C6B H2D 110.0 . .
C6B C7B H9AA 109.2 . .
C6B C7B H9AB 109.2 . .
H9AA C7B H9AB 107.9 . .
O2B C7B C6B 112.0(5) . .
O2B C7B H9AA 109.2 . .
O2B C7B H9AB 109.2 . .
N2B C9B H6AA 109.8 . .
N2B C9B H6AB 109.8 . .
N2B C9B C8B 109.2(4) . .
H6AA C9B H6AB 108.3 . .
C8B C9B H6AA 109.8 . .
C8B C9B H6AB 109.8 . .
C9B C8B H7AA 109.4 . .
C9B C8B H7AB 109.4 . .
H7AA C8B H7AB 108.0 . .
O2B C8B C9B 111.3(6) . .
O2B C8B H7AA 109.4 . .
O2B C8B H7AB 109.4 . .
C7B O2B C8B 110.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 Na1 3.0291(7) 2_646
S1 Na1 2.9633(6) .
S1 C1 1.7390(15) .
O1 Na1 2.3147(12) .
O1 Na1 2.4879(12) 3_657
O1 H1A 0.78(2) .
O1 H1B 0.83(2) .
S2 C1 1.7151(15) .
S4 Na2 2.9707(7) 2_747
S4 Na2 3.0284(7) .
S4 C7 1.7376(15) .
S3 C7 1.7111(16) .
Na1 Na1 3.5762(11) 3_657
Na1 Na1 3.4125(11) 3_667
Na1 O2 2.3741(12) .
Na1 O2 2.3680(12) 3_667
Na1 H2B 2.60(2) .
Na2 Na2 3.5741(11) 3_767
Na2 Na2 3.4142(11) 3_757
Na2 O3 2.3136(12) .
Na2 O3 2.4910(12) 3_767
Na2 O4 2.3742(12) .
Na2 O4 2.3630(12) 3_757
Na2 H4B 2.57(2) .
O2 H2A 0.80(2) .
O2 H2B 0.82(2) .
O3 H3C 0.78(2) .
O3 H3D 0.80(2) .
O4 H4A 0.84(2) .
O4 H4B 0.79(2) .
O1A C2A 1.414(2) .
O1A C3A 1.423(3) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C2A C1A 1.516(3) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A N1A 1.463(3) .
N1A C1 1.353(2) .
N1A C4A 1.471(3) .
C1 N1B 1.358(8) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C3A C4A 1.522(3) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C7 N2A 1.351(2) .
C7 N2B 1.399(4) .
N1B C5B 1.502(10) .
N1B C2B 1.499(11) .
C3B H3A 0.9900 .
C3B H3B 0.9900 .
C3B O1B 1.445(9) .
C3B C2B 1.449(11) .
O1B C4B 1.446(9) .
C4B H12A 0.9900 .
C4B H12B 0.9900 .
C4B C5B 1.446(11) .
C5B H13A 0.9900 .
C5B H13B 0.9900 .
C2B H15A 0.9900 .
C2B H15B 0.9900 .
O2A C7A 1.430(7) .
O2A C6A 1.415(7) .
N2A C5A 1.473(3) .
N2A C8A 1.468(3) .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A C6A 1.515(4) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C8A C7A 1.514(4) .
C7A H7AC 0.9900 .
C7A H7AD 0.9900 .
C6A H6AC 0.9900 .
C6A H6AD 0.9900 .
N2B C6B 1.479(5) .
N2B C9B 1.477(5) .
C6B H2C 0.9900 .
C6B H2D 0.9900 .
C6B C7B 1.514(6) .
C7B H9AA 0.9900 .
C7B H9AB 0.9900 .
C7B O2B 1.405(12) .
C9B H6AA 0.9900 .
C9B H6AB 0.9900 .
C9B C8B 1.507(7) .
C8B H7AA 0.9900 .
C8B H7AB 0.9900 .
C8B O2B 1.443(13) .
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
S1 C1 N1B C5B -163.8(7) . . . .
S1 C1 N1B C2B 32.1(11) . . . .
S2 C1 N1B C5B -11.8(11) . . . .
S2 C1 N1B C2B -175.9(7) . . . .
S4 C7 N2A C5A 174.02(19) . . . .
S4 C7 N2A C8A -11.0(3) . . . .
S4 C7 N2B C6B 26.8(5) . . . .
S4 C7 N2B C9B -166.2(3) . . . .
S3 C7 N2A C5A 6.9(3) . . . .
S3 C7 N2A C8A -178.1(2) . . . .
S3 C7 N2B C6B -177.7(3) . . . .
S3 C7 N2B C9B -10.7(5) . . . .
Na1 S1 C1 S2 -2.03(12) . . . .
Na1 S1 C1 S2 -178.77(5) 2_646 . . .
Na1 S1 C1 N1A -175.62(13) . . . .
Na1 S1 C1 N1A 7.64(18) 2_646 . . .
Na1 S1 C1 N1B 148.7(5) . . . .
Na1 S1 C1 N1B -28.0(5) 2_646 . . .
Na2 S4 C7 S3 -7.96(13) 2_747 . . .
Na2 S4 C7 S3 178.53(5) . . . .
Na2 S4 C7 N2A 11.8(2) . . . .
Na2 S4 C7 N2A -174.70(16) 2_747 . . .
Na2 S4 C7 N2B 147.0(2) 2_747 . . .
Na2 S4 C7 N2B -26.5(2) . . . .
O1A C2A C1A N1A -58.5(2) . . . .
O1A C3A C4A N1A 56.4(3) . . . .
C2A O1A C3A C4A -58.2(3) . . . .
C2A C1A N1A C1 -115.4(2) . . . .
C2A C1A N1A C4A 56.5(2) . . . .
C1A N1A C1 S1 -10.6(3) . . . .
C1A N1A C1 S2 175.74(17) . . . .
C1A N1A C4A C3A -55.9(2) . . . .
C1 N1A C4A C3A 116.1(2) . . . .
C1 N1B C5B C4B -108.4(10) . . . .
C1 N1B C2B C3B 107.2(10) . . . .
C3A O1A C2A C1A 59.4(3) . . . .
C4A N1A C1 S1 178.46(16) . . . .
C4A N1A C1 S2 4.8(3) . . . .
C7 N2A C5A C6A 122.3(3) . . . .
C7 N2A C8A C7A -121.6(2) . . . .
C7 N2B C6B C7B 111.7(4) . . . .
C7 N2B C9B C8B -111.6(5) . . . .
C3B O1B C4B C5B 64.3(12) . . . .
O1B C3B C2B N1B 63.3(11) . . . .
O1B C4B C5B N1B -61.5(12) . . . .
C5B N1B C2B C3B -59.5(11) . . . .
C2B N1B C5B C4B 57.9(11) . . . .
C2B C3B O1B C4B -64.4(11) . . . .
N2A C5A C6A O2A 56.9(4) . . . .
N2A C8A C7A O2A -57.7(4) . . . .
C5A N2A C8A C7A 54.0(3) . . . .
C8A N2A C5A C6A -53.2(3) . . . .
C7A O2A C6A C5A -59.9(4) . . . .
C6A O2A C7A C8A 60.1(3) . . . .
N2B C6B C7B O2B 58.6(7) . . . .
N2B C9B C8B O2B -57.6(7) . . . .
C6B N2B C9B C8B 57.0(5) . . . .
C6B C7B O2B C8B -59.4(7) . . . .
C9B N2B C6B C7B -56.8(5) . . . .
C9B C8B O2B C7B 58.9(7) . . . .
