# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NNSU-5
_database_code_depnum_ccdc_archive 'CCDC 2406859'
loop_
_audit_author_name
_audit_author_address
'Dmitrii Pavlov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-12-02 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H11 N Na O3 S'
_chemical_formula_weight         224.23

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   6.2801(5)
_cell_length_b                   11.4240(8)
_cell_length_c                   14.7832(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.063(2)
_cell_angle_gamma                90
_cell_volume                     1056.47(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    4650
_cell_measurement_theta_min      3.2566
_cell_measurement_theta_max      26.3138

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.327
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            10153
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.766
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2158
_reflns_number_gt                1864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.2564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2158
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4675(2) 0.11745(12) 0.48428(9) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.6694(2) 0.07037(12) 0.50818(9) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.48837(19) 0.23852(10) 0.47270(8) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.81444(15) 0.16123(8) 0.51076(7) 0.0325(2) Uani 1 1 d . . . . .
C3 C 0.6923(2) 0.26086(12) 0.48813(10) 0.0309(3) Uani 1 1 d . . . . .
Na1 Na 0.25245(10) 0.39505(5) 0.41969(4) 0.03539(17) Uani 1 1 d . . . . .
S1 S 0.82416(7) 0.39004(3) 0.48284(3) 0.04160(14) Uani 1 1 d . . . . .
O2 O 0.36581(19) 0.50342(10) 0.29499(7) 0.0429(3) Uani 1 1 d . . . . .
O3 O 0.14057(19) 0.29540(11) 0.27911(7) 0.0450(3) Uani 1 1 d . . . . .
C7 C 0.5389(3) 0.58364(18) 0.30461(14) 0.0574(5) Uani 1 1 d . . . . .
H7A H 0.541043 0.629665 0.249562 0.086 Uiso 1 1 calc R U . . .
H7B H 0.672147 0.540883 0.315273 0.086 Uiso 1 1 calc R U . . .
H7C H 0.521652 0.635214 0.355584 0.086 Uiso 1 1 calc R U . . .
C8 C 0.2872(2) 0.04630(12) 0.47488(9) 0.0301(3) Uani 1 1 d . . . . .
H8 H 0.148914 0.075026 0.458537 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3792(3) 0.42834(18) 0.21993(12) 0.0549(5) Uani 1 1 d . . . . .
H4A H 0.496958 0.372782 0.232633 0.066 Uiso 1 1 calc R U . . .
H4B H 0.407541 0.474198 0.166262 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1744(4) 0.36385(17) 0.20232(12) 0.0557(5) Uani 1 1 d . . . . .
H5A H 0.056325 0.419366 0.190221 0.067 Uiso 1 1 calc R U . . .
H5B H 0.180016 0.313404 0.148964 0.067 Uiso 1 1 calc R U . . .
C6 C -0.0421(3) 0.2227(2) 0.26453(15) 0.0635(6) Uani 1 1 d . . . . .
H6A H -0.167461 0.270748 0.249112 0.095 Uiso 1 1 calc R U . . .
H6B H -0.060981 0.178695 0.319364 0.095 Uiso 1 1 calc R U . . .
H6C H -0.023022 0.168919 0.215119 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C8 1.391(2) . ?
C1 C2 1.3939(19) . ?
C1 N2 1.4012(18) . ?
C2 C8 1.379(2) 3_656 ?
C2 O1 1.3792(17) . ?
N2 C3 1.3064(19) . ?
N2 Na1 2.4088(13) . ?
O1 C3 1.3965(17) . ?
C3 S1 1.6972(15) . ?
Na1 O2 2.3811(12) . ?
Na1 O3 2.4188(12) . ?
Na1 S1 2.9082(7) 3_666 ?
Na1 S1 2.9245(8) 1_455 ?
O2 C4 1.411(2) . ?
O2 C7 1.419(2) . ?
O3 C5 1.410(2) . ?
O3 C6 1.417(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8 0.9400 . ?
C4 C5 1.485(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?

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
C8 C1 C2 120.94(13) . . ?
C8 C1 N2 130.46(13) . . ?
C2 C1 N2 108.60(12) . . ?
C8 C2 O1 127.09(13) 3_656 . ?
C8 C2 C1 125.42(13) 3_656 . ?
O1 C2 C1 107.49(12) . . ?
C3 N2 C1 105.81(12) . . ?
C3 N2 Na1 118.51(10) . . ?
C1 N2 Na1 135.32(9) . . ?
C2 O1 C3 105.04(10) . . ?
N2 C3 O1 113.07(12) . . ?
N2 C3 S1 129.54(11) . . ?
O1 C3 S1 117.39(10) . . ?
O2 Na1 N2 114.87(5) . . ?
O2 Na1 O3 70.34(4) . . ?
N2 Na1 O3 93.09(4) . . ?
O2 Na1 S1 91.06(3) . 3_666 ?
N2 Na1 S1 126.12(4) . 3_666 ?
O3 Na1 S1 140.79(4) . 3_666 ?
O2 Na1 S1 127.13(4) . 1_455 ?
N2 Na1 S1 115.99(4) . 1_455 ?
O3 Na1 S1 93.41(4) . 1_455 ?
S1 Na1 S1 70.205(18) 3_666 1_455 ?
C3 S1 Na1 127.48(5) . 3_666 ?
C3 S1 Na1 119.85(5) . 1_655 ?
Na1 S1 Na1 109.796(18) 3_666 1_655 ?
C4 O2 C7 111.91(14) . . ?
C4 O2 Na1 109.60(10) . . ?
C7 O2 Na1 122.46(10) . . ?
C5 O3 C6 112.33(15) . . ?
C5 O3 Na1 112.20(10) . . ?
C6 O3 Na1 125.19(11) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C1 113.63(13) 3_656 . ?
C2 C8 H8 123.2 3_656 . ?
C1 C8 H8 123.2 . . ?
O2 C4 C5 109.18(15) . . ?
O2 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
O3 C5 C4 108.88(15) . . ?
O3 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
O3 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.040

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NNSU-6
_database_code_depnum_ccdc_archive 'CCDC 2406861'
loop_
_audit_author_name
_audit_author_address
'Dmitrii Pavlov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-12-02 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H39 N3 Na3 O9 S9'
_chemical_formula_weight         871.09

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   9.6370(3)
_cell_length_b                   21.2068(7)
_cell_length_c                   19.2452(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.3600(10)
_cell_angle_gamma                90
_cell_volume                     3915.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5605
_cell_measurement_theta_min      2.3298
_cell_measurement_theta_max      25.4242

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             1812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.591
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            36188
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7462
_reflns_number_gt                4482
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+2.9045P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7462
_refine_ls_number_parameters     484
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.0971
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C7 C 0.3387(4) 0.76265(17) 0.3012(2) 0.0192(9) Uani 1 1 d . . . . .
C24 C -0.4104(4) 0.94939(18) 0.0182(2) 0.0195(9) Uani 1 1 d . . . . .
C1 C -0.5981(4) 0.99380(18) -0.0567(2) 0.0196(9) Uani 1 1 d . . . . .
C12 C 0.2654(4) 0.65326(18) 0.2317(2) 0.0206(10) Uani 1 1 d . . . . .
C6 C 0.4133(4) 0.70605(18) 0.3194(2) 0.0195(9) Uani 1 1 d . . . . .
C2 C -0.5092(4) 0.94317(18) -0.0390(2) 0.0222(10) Uani 1 1 d . . . . .
H2 H -0.515989 0.905250 -0.065345 0.027 Uiso 1 1 calc R U . . .
Na2 Na -0.04374(15) 0.79400(7) 0.10575(9) 0.0224(4) Uani 1 1 d . . . . .
N2 N -0.3168(3) 0.90173(15) 0.04102(19) 0.0218(8) Uani 1 1 d . . . . .
C9 C 0.1903(4) 0.70922(19) 0.2141(2) 0.0213(10) Uani 1 1 d . . . . .
C16 C 0.2278(4) 0.76438(19) 0.2505(2) 0.0217(10) Uani 1 1 d . . . . .
H16 H 0.177985 0.802460 0.240474 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3750(4) 0.65094(19) 0.2840(2) 0.0212(10) Uani 1 1 d . . . . .
H13 H 0.422568 0.612498 0.295213 0.025 Uiso 1 1 calc R U . . .
C11 C 0.5439(4) 0.7706(2) 0.3921(2) 0.0252(10) Uani 1 1 d . . . . .
N1 N 0.0855(3) 0.70538(16) 0.15971(19) 0.0241(8) Uani 1 1 d . . . . .
N3 N 0.5253(3) 0.71203(16) 0.37032(19) 0.0252(9) Uani 1 1 d . . . . .
Na3 Na -0.27632(16) 0.82212(7) -0.04561(9) 0.0249(4) Uani 1 1 d . . . . .
Na1 Na -0.18422(16) 0.66549(7) 0.00645(9) 0.0258(4) Uani 1 1 d . . . . .
O3 O -0.0578(3) 0.77670(13) -0.01588(15) 0.0250(7) Uani 1 1 d . . . . .
C3 C -0.2388(4) 0.91888(19) 0.0979(2) 0.0245(10) Uani 1 1 d . . . . .
S1 S -0.72626(11) 1.00106(5) -0.12591(6) 0.0259(3) Uani 1 1 d . . . . .
S7 S 0.41501(11) 0.82477(5) 0.34998(6) 0.0265(3) Uani 1 1 d . . . . .
S5 S 0.05641(11) 0.77048(5) -0.06430(6) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.0740(4) 0.6482(2) 0.1324(2) 0.0277(11) Uani 1 1 d . . . . .
S6 S 0.20060(11) 0.59313(5) 0.17609(6) 0.0283(3) Uani 1 1 d . . . . .
S2 S -0.42066(11) 0.75527(5) 0.08345(7) 0.0294(3) Uani 1 1 d . . . . .
S3 S 0.17040(11) 0.92408(5) 0.13917(6) 0.0295(3) Uani 1 1 d . . . . .
O8 O -0.2670(3) 0.74019(14) 0.09181(16) 0.0313(8) Uani 1 1 d . . . . .
O2 O 0.1695(3) 0.85731(13) 0.11281(17) 0.0323(8) Uani 1 1 d . . . . .
C21 C 0.1340(5) 0.8465(2) -0.0684(3) 0.0404(13) Uani 1 1 d . . . . .
H21A H 0.209733 0.844806 -0.098968 0.061 Uiso 1 1 calc R U . . .
H21B H 0.171373 0.859461 -0.021464 0.061 Uiso 1 1 calc R U . . .
H21C H 0.063606 0.876929 -0.086983 0.061 Uiso 1 1 calc R U . . .
O10 O -0.0591(3) 0.63241(15) -0.08493(17) 0.0397(8) Uani 1 1 d . . . . .
C19 C -0.5037(5) 0.6824(2) 0.0989(3) 0.0414(13) Uani 1 1 d . . . . .
H19A H -0.603350 0.689690 0.102137 0.062 Uiso 1 1 calc R U . . .
H19B H -0.461979 0.664090 0.142681 0.062 Uiso 1 1 calc R U . . .
H19C H -0.491691 0.653349 0.060327 0.062 Uiso 1 1 calc R U . . .
O5 O -0.1989(3) 0.88397(14) -0.13481(18) 0.0423(9) Uani 1 1 d . . . . .
C17 C 0.1947(4) 0.7330(2) -0.0129(3) 0.0421(13) Uani 1 1 d . . . . .
H17A H 0.276589 0.730549 -0.039346 0.063 Uiso 1 1 calc R U . . .
H17B H 0.166055 0.690297 -0.000806 0.063 Uiso 1 1 calc R U . . .
H17C H 0.217806 0.757274 0.029937 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1197(5) 0.9733(2) 0.0666(3) 0.0417(13) Uani 1 1 d . . . . .
H5A H 0.121636 1.017491 0.081647 0.063 Uiso 1 1 calc R U . . .
H5B H 0.025096 0.962196 0.047371 0.063 Uiso 1 1 calc R U . . .
H5C H 0.184304 0.967471 0.030721 0.063 Uiso 1 1 calc R U . . .
C4 C -0.4594(5) 0.7949(2) 0.1608(3) 0.0448(14) Uani 1 1 d . . . . .
H4A H -0.559556 0.803576 0.158513 0.067 Uiso 1 1 calc R U . . .
H4B H -0.407560 0.834646 0.165225 0.067 Uiso 1 1 calc R U . . .
H4C H -0.432288 0.768160 0.201423 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3495(5) 0.9465(2) 0.1510(3) 0.0456(14) Uani 1 1 d . . . . .
H14A H 0.356385 0.992234 0.157917 0.068 Uiso 1 1 calc R U . . .
H14B H 0.395475 0.934704 0.109583 0.068 Uiso 1 1 calc R U . . .
H14C H 0.395059 0.924931 0.192018 0.068 Uiso 1 1 calc R U . . .
S8 S -0.10166(16) 0.63404(6) -0.16177(8) 0.0499(4) Uani 1 1 d . . . . .
C22 C -0.1756(6) 0.7976(2) -0.2304(3) 0.0482(14) Uani 1 1 d . . . . .
H22A H -0.262620 0.789797 -0.209216 0.072 Uiso 1 1 calc R U . A 1
H22B H -0.106991 0.765304 -0.214822 0.072 Uiso 1 1 calc R U . A 1
H22C H -0.193537 0.796059 -0.281356 0.072 Uiso 1 1 calc R U . A 1
O6 O -0.3141(4) 0.56960(15) 0.0196(2) 0.0539(9) Uani 1 1 d . U . . .
C8 C 0.0083(6) 0.5804(3) -0.2002(3) 0.0592(17) Uani 1 1 d . . . . .
H8A H -0.016389 0.579146 -0.250702 0.089 Uiso 1 1 calc R U . . .
H8B H -0.003161 0.538242 -0.180515 0.089 Uiso 1 1 calc R U . . .
H8C H 0.105422 0.593855 -0.190562 0.089 Uiso 1 1 calc R U . . .
C18 C -0.2557(5) 0.5892(3) -0.1760(4) 0.071(2) Uani 1 1 d . . . . .
H18A H -0.279174 0.583393 -0.226222 0.106 Uiso 1 1 calc R U . . .
H18B H -0.332090 0.611264 -0.156065 0.106 Uiso 1 1 calc R U . . .
H18C H -0.241610 0.547889 -0.153518 0.106 Uiso 1 1 calc R U . . .
O9 O 0.6374(3) 0.79058(14) 0.43605(16) 0.0326(8) Uani 1 1 d . . . . .
O7 O -0.1457(3) 0.88755(13) 0.13311(16) 0.0302(8) Uani 1 1 d . . . . .
O4 O -0.0084(3) 0.62883(14) 0.08360(17) 0.0368(8) Uani 1 1 d . . . . .
S9 S -0.2208(5) 0.5138(2) 0.0502(2) 0.0545(10) Uani 0.5 1 d . U P B -1
C23A C -0.2871(16) 0.4439(8) 0.0263(10) 0.052(3) Uani 0.5 1 d . U P B -1
H23A H -0.222952 0.410557 0.044045 0.078 Uiso 0.5 1 calc R U P B -1
H23B H -0.300495 0.441601 -0.024774 0.078 Uiso 0.5 1 calc R U P B -1
H23C H -0.377024 0.438384 0.045446 0.078 Uiso 0.5 1 calc R U P B -1
C20 C -0.0755(10) 0.4999(5) 0.0012(6) 0.053(2) Uani 0.5 1 d . U P B -1
H20A H -0.030915 0.459938 0.015987 0.079 Uiso 0.5 1 calc R U P B -1
H20B H -0.008232 0.534359 0.009181 0.079 Uiso 0.5 1 calc R U P B -1
H20C H -0.107581 0.497668 -0.048633 0.079 Uiso 0.5 1 calc R U P B -1
C23 C -0.3320(16) 0.4496(9) 0.0127(10) 0.053(3) Uani 0.5 1 d . U P B 2
H23D H -0.304480 0.410568 0.037480 0.079 Uiso 0.5 1 calc R U P B 2
H23E H -0.285730 0.452100 -0.030440 0.079 Uiso 0.5 1 calc R U P B 2
H23F H -0.433295 0.449955 0.001344 0.079 Uiso 0.5 1 calc R U P B 2
S4 S -0.2811(4) 0.5169(2) 0.0679(2) 0.0457(9) Uani 0.5 1 d . U P B 2
C25 C -0.4159(11) 0.5020(5) 0.1223(6) 0.054(2) Uani 0.5 1 d . U P B 2
H25A H -0.385740 0.469164 0.156296 0.081 Uiso 0.5 1 calc R U P B 2
H25B H -0.499573 0.487727 0.093739 0.081 Uiso 0.5 1 calc R U P B 2
H25C H -0.437049 0.540697 0.147023 0.081 Uiso 0.5 1 calc R U P B 2
S101 S -0.1142(9) 0.8684(4) -0.2064(5) 0.042(3) Uani 0.150(4) 1 d . . P C 1
C201 C -0.1350(8) 0.9200(3) -0.2565(4) 0.086(3) Uani 1 1 d . . . . .
H20D H -0.150489 0.902819 -0.303842 0.129 Uiso 1 1 calc R U . C 1
H20E H -0.052198 0.947084 -0.253047 0.129 Uiso 1 1 calc R U . C 1
H20F H -0.216360 0.944907 -0.246216 0.129 Uiso 1 1 calc R U . C 1
S201 S -0.24434(15) 0.87234(7) -0.21029(8) 0.0330(5) Uani 0.850(4) 1 d . . P C
2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C7 C16 1.379(6) . ?
C7 C6 1.425(5) . ?
C7 S7 1.740(4) . ?
C24 C2 1.393(6) . ?
C24 N2 1.398(5) . ?
C24 C1 1.413(5) 3_475 ?
C1 C2 1.396(5) . ?
C1 S1 1.737(4) . ?
C12 C13 1.390(5) . ?
C12 C9 1.415(5) . ?
C12 S6 1.743(4) . ?
C6 C13 1.385(5) . ?
C6 N3 1.395(5) . ?
Na2 O7 2.297(3) . ?
Na2 O3 2.361(3) . ?
Na2 O8 2.428(3) . ?
Na2 N1 2.433(4) . ?
Na2 O2 2.448(3) . ?
Na2 Na1 3.525(2) . ?
Na2 Na3 3.556(2) . ?
N2 C3 1.320(5) . ?
N2 Na3 2.430(4) . ?
C9 N1 1.387(5) . ?
C9 C16 1.394(6) . ?
C11 O9 1.251(5) . ?
C11 N3 1.318(5) . ?
C11 S7 1.825(4) . ?
C11 Na3 2.814(5) 4_676 ?
N1 C15 1.321(5) . ?
N3 Na3 2.494(4) 4_676 ?
Na3 O5 2.337(4) . ?
Na3 O3 2.338(3) . ?
Na3 O9 2.544(3) 4_475 ?
Na3 S2 3.280(2) . ?
Na3 S201 3.385(2) . ?
Na3 Na1 3.558(2) . ?
Na1 O4 2.283(3) . ?
Na1 O9 2.285(3) 4_475 ?
Na1 O10 2.332(4) . ?
Na1 O6 2.413(4) . ?
Na1 O8 2.467(3) . ?
Na1 O3 2.707(3) . ?
Na1 S9 3.352(5) . ?
O3 S5 1.513(3) . ?
C3 O7 1.261(5) . ?
C3 S1 1.822(4) 3_475 ?
S5 C17 1.772(5) . ?
S5 C21 1.781(4) . ?
C15 O4 1.242(5) . ?
C15 S6 1.836(4) . ?
S2 O8 1.509(3) . ?
S2 C19 1.777(4) . ?
S2 C4 1.779(5) . ?
S3 O2 1.504(3) . ?
S3 C5 1.776(5) . ?
S3 C14 1.785(4) . ?
O10 S8 1.498(3) . ?
O5 S201 1.498(4) . ?
O5 S101 1.698(9) . ?
S8 C18 1.763(6) . ?
S8 C8 1.763(5) . ?
C22 S101 1.662(10) . ?
C22 S201 1.774(5) . ?
O6 S4 1.468(6) . ?
O6 S9 1.567(6) . ?
S9 C23A 1.662(18) . ?
S9 C20 1.784(11) . ?
C23 S4 1.819(19) . ?
S4 C25 1.772(11) . ?
S101 C201 1.461(11) . ?
C201 S201 1.760(6) . ?

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
C16 C7 C6 122.4(4) . . ?
C16 C7 S7 128.5(3) . . ?
C6 C7 S7 109.1(3) . . ?
C2 C24 N2 123.6(4) . . ?
C2 C24 C1 119.8(4) . 3_475 ?
N2 C24 C1 116.6(4) . 3_475 ?
C2 C1 C24 121.6(4) . 3_475 ?
C2 C1 S1 129.2(3) . . ?
C24 C1 S1 109.2(3) 3_475 . ?
C13 C12 C9 122.7(4) . . ?
C13 C12 S6 128.6(3) . . ?
C9 C12 S6 108.7(3) . . ?
C13 C6 N3 125.1(4) . . ?
C13 C6 C7 119.0(4) . . ?
N3 C6 C7 115.8(3) . . ?
C24 C2 C1 118.6(4) . . ?
O7 Na2 O3 112.05(12) . . ?
O7 Na2 O8 92.16(11) . . ?
O3 Na2 O8 81.33(11) . . ?
O7 Na2 N1 141.46(14) . . ?
O3 Na2 N1 106.44(12) . . ?
O8 Na2 N1 95.56(12) . . ?
O7 Na2 O2 83.59(11) . . ?
O3 Na2 O2 96.34(11) . . ?
O8 Na2 O2 174.02(12) . . ?
N1 Na2 O2 90.37(11) . . ?
O7 Na2 Na1 129.88(9) . . ?
O3 Na2 Na1 50.12(8) . . ?
O8 Na2 Na1 44.38(8) . . ?
N1 Na2 Na1 77.85(9) . . ?
O2 Na2 Na1 137.06(10) . . ?
O7 Na2 Na3 78.02(9) . . ?
O3 Na2 Na3 40.57(7) . . ?
O8 Na2 Na3 60.27(9) . . ?
N1 Na2 Na3 137.52(10) . . ?
O2 Na2 Na3 114.53(9) . . ?
Na1 Na2 Na3 60.32(4) . . ?
C3 N2 C24 111.2(3) . . ?
C3 N2 Na3 130.2(3) . . ?
C24 N2 Na3 115.3(3) . . ?
N1 C9 C16 124.4(4) . . ?
N1 C9 C12 116.9(4) . . ?
C16 C9 C12 118.7(4) . . ?
C7 C16 C9 118.8(4) . . ?
C6 C13 C12 118.4(4) . . ?
O9 C11 N3 127.0(4) . . ?
O9 C11 S7 120.3(3) . . ?
N3 C11 S7 112.7(3) . . ?
O9 C11 Na3 64.7(2) . 4_676 ?
N3 C11 Na3 62.4(2) . 4_676 ?
S7 C11 Na3 174.5(2) . 4_676 ?
C15 N1 C9 112.4(3) . . ?
C15 N1 Na2 121.2(3) . . ?
C9 N1 Na2 125.7(3) . . ?
C11 N3 C6 112.5(4) . . ?
C11 N3 Na3 89.7(3) . 4_676 ?
C6 N3 Na3 157.8(3) . 4_676 ?
O5 Na3 O3 93.96(12) . . ?
O5 Na3 N2 101.35(12) . . ?
O3 Na3 N2 108.48(12) . . ?
O5 Na3 N3 87.95(13) . 4_475 ?
O3 Na3 N3 131.11(12) . 4_475 ?
N2 Na3 N3 118.99(12) . 4_475 ?
O5 Na3 O9 123.22(12) . 4_475 ?
O3 Na3 O9 85.53(10) . 4_475 ?
N2 Na3 O9 132.58(13) . 4_475 ?
N3 Na3 O9 54.30(11) 4_475 4_475 ?
O5 Na3 C11 107.78(13) . 4_475 ?
O3 Na3 C11 108.72(12) . 4_475 ?
N2 Na3 C11 130.24(13) . 4_475 ?
N3 Na3 C11 27.93(11) 4_475 4_475 ?
O9 Na3 C11 26.39(10) 4_475 4_475 ?
O5 Na3 S2 170.30(10) . . ?
O3 Na3 S2 94.16(9) . . ?
N2 Na3 S2 70.98(9) . . ?
N3 Na3 S2 90.70(9) 4_475 . ?
O9 Na3 S2 62.80(8) 4_475 . ?
C11 Na3 S2 74.49(10) 4_475 . ?
O5 Na3 S201 21.95(8) . . ?
O3 Na3 S201 101.54(9) . . ?
N2 Na3 S201 117.28(10) . . ?
N3 Na3 S201 67.37(9) 4_475 . ?
O9 Na3 S201 102.88(9) 4_475 . ?
C11 Na3 S201 85.84(10) 4_475 . ?
S2 Na3 S201 158.00(6) . . ?
O5 Na3 Na2 118.41(10) . . ?
O3 Na3 Na2 41.05(8) . . ?
N2 Na3 Na2 71.56(9) . . ?
N3 Na3 Na2 150.35(10) 4_475 . ?
O9 Na3 Na2 97.40(9) 4_475 . ?
C11 Na3 Na2 123.20(11) 4_475 . ?
S2 Na3 Na2 65.58(4) . . ?
S201 Na3 Na2 135.58(6) . . ?
O5 Na3 Na1 129.97(10) . . ?
O3 Na3 Na1 49.54(8) . . ?
N2 Na3 Na1 120.48(10) . . ?
N3 Na3 Na1 93.87(9) 4_475 . ?
O9 Na3 Na1 39.80(7) 4_475 . ?
C11 Na3 Na1 66.10(10) 4_475 . ?
S2 Na3 Na1 59.70(4) . . ?
S201 Na3 Na1 121.02(6) . . ?
Na2 Na3 Na1 59.41(4) . . ?
O4 Na1 O9 174.87(13) . 4_475 ?
O4 Na1 O10 89.04(13) . . ?
O9 Na1 O10 95.10(13) 4_475 . ?
O4 Na1 O6 90.32(13) . . ?
O9 Na1 O6 92.12(13) 4_475 . ?
O10 Na1 O6 97.78(13) . . ?
O4 Na1 O8 92.99(12) . . ?
O9 Na1 O8 82.01(11) 4_475 . ?
O10 Na1 O8 156.56(13) . . ?
O6 Na1 O8 105.56(13) . . ?
O4 Na1 O3 94.72(11) . . ?
O9 Na1 O3 82.85(11) 4_475 . ?
O10 Na1 O3 82.54(11) . . ?
O6 Na1 O3 174.96(13) . . ?
O8 Na1 O3 74.02(10) . . ?
O4 Na1 S9 66.36(12) . . ?
O9 Na1 S9 116.69(12) 4_475 . ?
O10 Na1 S9 88.54(11) . . ?
O6 Na1 S9 25.49(11) . . ?
O8 Na1 S9 113.64(12) . . ?
O3 Na1 S9 159.28(11) . . ?
O4 Na1 Na2 71.73(9) . . ?
O9 Na1 Na2 103.63(9) 4_475 . ?
O10 Na1 Na2 116.23(10) . . ?
O6 Na1 Na2 140.46(12) . . ?
O8 Na1 Na2 43.49(7) . . ?
O3 Na1 Na2 42.00(7) . . ?
S9 Na1 Na2 130.53(10) . . ?
O4 Na1 Na3 130.67(10) . . ?
O9 Na1 Na3 45.45(8) 4_475 . ?
O10 Na1 Na3 101.62(10) . . ?
O6 Na1 Na3 134.27(10) . . ?
O8 Na1 Na3 60.03(8) . . ?
O3 Na1 Na3 41.07(6) . . ?
S9 Na1 Na3 159.61(9) . . ?
Na2 Na1 Na3 60.27(4) . . ?
S5 O3 Na3 125.15(17) . . ?
S5 O3 Na2 130.29(16) . . ?
Na3 O3 Na2 98.37(11) . . ?
S5 O3 Na1 112.70(15) . . ?
Na3 O3 Na1 89.39(10) . . ?
Na2 O3 Na1 87.87(10) . . ?
O7 C3 N2 128.4(4) . . ?
O7 C3 S1 118.3(3) . 3_475 ?
N2 C3 S1 113.3(3) . 3_475 ?
C1 S1 C3 89.6(2) . 3_475 ?
C7 S7 C11 89.9(2) . . ?
O3 S5 C17 104.3(2) . . ?
O3 S5 C21 106.31(19) . . ?
C17 S5 C21 97.7(2) . . ?
O4 C15 N1 128.9(4) . . ?
O4 C15 S6 119.1(3) . . ?
N1 C15 S6 112.0(3) . . ?
C12 S6 C15 90.0(2) . . ?
O8 S2 C19 104.5(2) . . ?
O8 S2 C4 106.9(2) . . ?
C19 S2 C4 97.9(2) . . ?
O8 S2 Na3 71.99(13) . . ?
C19 S2 Na3 137.02(19) . . ?
C4 S2 Na3 124.52(17) . . ?
O2 S3 C5 107.2(2) . . ?
O2 S3 C14 105.6(2) . . ?
C5 S3 C14 97.8(3) . . ?
S2 O8 Na2 139.72(18) . . ?
S2 O8 Na1 116.11(16) . . ?
Na2 O8 Na1 92.13(10) . . ?
S3 O2 Na2 120.91(16) . . ?
S8 O10 Na1 128.65(19) . . ?
S201 O5 Na3 122.38(18) . . ?
S101 O5 Na3 134.2(4) . . ?
O10 S8 C18 106.8(3) . . ?
O10 S8 C8 106.2(2) . . ?
C18 S8 C8 96.7(3) . . ?
S4 O6 Na1 128.6(3) . . ?
S9 O6 Na1 113.0(2) . . ?
C11 O9 Na1 173.4(3) . 4_676 ?
C11 O9 Na3 88.9(2) . 4_676 ?
Na1 O9 Na3 94.76(11) 4_676 4_676 ?
C3 O7 Na2 129.0(3) . . ?
C15 O4 Na1 139.7(3) . . ?
O6 S9 C23A 112.2(5) . . ?
O6 S9 C20 112.2(4) . . ?
C23A S9 C20 90.4(8) . . ?
O6 S9 Na1 41.51(17) . . ?
C23A S9 Na1 146.4(6) . . ?
C20 S9 Na1 85.4(4) . . ?
O6 S4 C25 112.5(5) . . ?
O6 S4 C23 101.3(6) . . ?
C25 S4 C23 91.8(7) . . ?
C201 S101 C22 118.0(7) . . ?
C201 S101 O5 110.0(6) . . ?
C22 S101 O5 102.4(5) . . ?
O5 S201 C201 105.1(3) . . ?
O5 S201 C22 106.1(2) . . ?
C201 S201 C22 98.6(3) . . ?
O5 S201 Na3 35.67(12) . . ?
C201 S201 Na3 139.9(3) . . ?
C22 S201 Na3 89.53(18) . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.091

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NNSU-4
_database_code_depnum_ccdc_archive 'CCDC 2406860'
loop_
_audit_author_name
_audit_author_address
'Dmitrii Pavlov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2024-12-02 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H26 N2 Na2 O6 S6'
_chemical_formula_weight         580.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   14.4519(7)
_cell_length_b                   13.6441(7)
_cell_length_c                   14.8205(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.633(2)
_cell_angle_gamma                90
_cell_volume                     2697.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.2416
_cell_measurement_theta_max      30.5023

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.572
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.692962
_exptl_absorpt_correction_T_max  0.74070
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            15929
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         30.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             15929
_reflns_number_gt                10678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+1.7752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15929
_refine_ls_number_parameters     346
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S3 S 0.33993(6) 0.57206(7) 0.33777(6) 0.02903(19) Uani 1 1 d . . . . .
Na1 Na 0.48074(9) 0.37551(9) 0.44599(9) 0.0260(3) Uani 1 1 d . . . . .
O1 O 0.45545(17) 0.07973(16) 0.32143(16) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.4654(2) 0.19151(19) 0.4376(2) 0.0292(6) Uani 1 1 d . . . . .
C1 C 0.4487(2) 0.1786(2) 0.3451(2) 0.0249(6) Uani 1 1 d . . . . .
Na2 Na 0.39476(9) 0.44654(9) 0.63184(9) 0.0251(3) Uani 1 1 d . . . . .
O2 O 0.45512(17) 0.31942(16) 0.92113(15) 0.0280(5) Uani 1 1 d . . . . .
N2 N 0.4664(2) 0.4336(2) 0.81461(19) 0.0288(6) Uani 1 1 d . . . . .
C2 C 0.4786(2) 0.0298(2) 0.4082(2) 0.0250(6) Uani 1 1 d . . . . .
O3 O 0.2338(2) 0.4488(2) 0.6386(2) 0.0514(8) Uani 1 1 d . . . . .
S4 S 0.24754(7) 0.32022(8) 0.41236(7) 0.0439(3) Uani 1 1 d . . . . .
O4 O 0.33781(17) 0.37749(18) 0.47696(18) 0.0339(5) Uani 1 1 d . . . . .
C4 C 0.5062(3) 0.0694(2) 0.5767(2) 0.0299(7) Uani 1 1 d . . . . .
H4 H 0.510202 0.114044 0.627318 0.036 Uiso 1 1 calc R U . . .
O5 O 0.63820(18) 0.38960(17) 0.44210(18) 0.0349(6) Uani 1 1 d . . . . .
C5 C 0.4858(2) 0.4782(2) 0.9048(2) 0.0269(7) Uani 1 1 d . . . . .
O6 O 0.44758(15) 0.53996(16) 0.39202(15) 0.0246(5) Uani 1 1 d . . . . .
C6 C 0.4780(2) 0.4076(2) 0.9703(2) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.4914(3) 0.4246(2) 1.0662(2) 0.0306(7) Uani 1 1 d . . . . .
H7 H 0.485616 0.374846 1.108523 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4486(2) 0.3407(2) 0.8260(2) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.4845(2) 0.0986(2) 0.4804(2) 0.0251(6) Uani 1 1 d . . . . .
C501 C 0.6949(3) 0.3296(3) 0.3053(3) 0.0538(7) Uani 1 1 d . U . . .
H1A H 0.629864 0.310667 0.255527 0.081 Uiso 1 1 calc R U . A 1
H1B H 0.748019 0.290530 0.297154 0.081 Uiso 1 1 calc R U . A 1
H1C H 0.706967 0.399318 0.298002 0.081 Uiso 1 1 calc R U . A 1
S2 S 0.41987(6) 0.24875(6) 0.74328(6) 0.03048(19) Uani 1 1 d . . . . .
S1 S 0.42252(7) 0.26305(6) 0.25492(6) 0.03103(19) Uani 1 1 d . . . . .
C9 C 0.3486(3) 0.7011(3) 0.3240(3) 0.0420(9) Uani 1 1 d . . . . .
H00A H 0.282107 0.727361 0.284808 0.063 Uiso 1 1 calc R U . . .
H00B H 0.394469 0.714515 0.291014 0.063 Uiso 1 1 calc R U . . .
H00C H 0.374078 0.732233 0.388515 0.063 Uiso 1 1 calc R U . . .
C10 C 0.3086(3) 0.5353(4) 0.2141(3) 0.0481(10) Uani 1 1 d . . . . .
H00D H 0.243366 0.562921 0.173063 0.072 Uiso 1 1 calc R U . . .
H00E H 0.305420 0.463628 0.209933 0.072 Uiso 1 1 calc R U . . .
H00F H 0.359921 0.559171 0.191437 0.072 Uiso 1 1 calc R U . . .
C11 C 0.1441(3) 0.3968(4) 0.3965(3) 0.0552(11) Uani 1 1 d . . . . .
H00G H 0.081837 0.361509 0.359857 0.083 Uiso 1 1 calc R U . . .
H00H H 0.148053 0.455653 0.360288 0.083 Uiso 1 1 calc R U . . .
H00I H 0.144964 0.415723 0.460622 0.083 Uiso 1 1 calc R U . . .
C12 C 0.2264(3) 0.2293(3) 0.4885(4) 0.0565(12) Uani 1 1 d . . . . .
H00J H 0.162914 0.195698 0.452428 0.085 Uiso 1 1 calc R U . . .
H00K H 0.223393 0.260459 0.546833 0.085 Uiso 1 1 calc R U . . .
H00L H 0.281370 0.181595 0.508045 0.085 Uiso 1 1 calc R U . . .
S101 S 0.1940(7) 0.4133(6) 0.7092(7) 0.075(2) Uani 0.5 1 d . U P B 1
C101 C 0.1982(8) 0.4895(9) 0.8013(8) 0.081(3) Uani 0.5 1 d . U P B 1
H5A H 0.152636 0.465397 0.831041 0.121 Uiso 0.5 1 calc R U P B 1
H5B H 0.177776 0.555556 0.775218 0.121 Uiso 0.5 1 calc R U P B 1
H5C H 0.266742 0.491622 0.850839 0.121 Uiso 0.5 1 calc R U P B 1
C102 C 0.0596(9) 0.4109(10) 0.6376(11) 0.090(3) Uani 0.5 1 d . U P B 1
H7A H 0.024873 0.385206 0.677811 0.135 Uiso 0.5 1 calc R U P B 1
H7B H 0.045626 0.368734 0.580331 0.135 Uiso 0.5 1 calc R U P B 1
H7C H 0.035929 0.477524 0.616099 0.135 Uiso 0.5 1 calc R U P B 1
C201 C 0.1254(9) 0.2885(8) 0.6609(9) 0.078(3) Uani 0.5 1 d . U P B 2
H4A H 0.087808 0.269190 0.700789 0.118 Uiso 0.5 1 calc R U P B 2
H4B H 0.176592 0.239044 0.666992 0.118 Uiso 0.5 1 calc R U P B 2
H4C H 0.079395 0.293896 0.592346 0.118 Uiso 0.5 1 calc R U P B 2
S201 S 0.1835(6) 0.4025(5) 0.7017(5) 0.0420(11) Uani 0.5 1 d . U P B 2
C202 C 0.0704(8) 0.4708(8) 0.6673(9) 0.064(2) Uani 0.5 1 d . U P B 2
H8A H 0.031395 0.447425 0.704413 0.095 Uiso 0.5 1 calc R U P B 2
H8B H 0.031244 0.462193 0.597234 0.095 Uiso 0.5 1 calc R U P B 2
H8C H 0.086224 0.540368 0.681361 0.095 Uiso 0.5 1 calc R U P B 2
S301 S 0.69451(16) 0.31000(14) 0.41585(17) 0.0355(4) Uani 0.6 1 d . U P C 1
C301 C 0.8254(4) 0.3463(4) 0.4906(4) 0.0288(9) Uani 0.6 1 d . U P C 1
H6A H 0.871795 0.302353 0.476496 0.043 Uiso 0.6 1 calc R U P C 1
H6B H 0.836949 0.342002 0.560084 0.043 Uiso 0.6 1 calc R U P C 1
H6C H 0.836691 0.413837 0.474629 0.043 Uiso 0.6 1 calc R U P C 1
C401 C 0.7220(8) 0.2112(8) 0.4645(8) 0.0476(15) Uani 0.4 1 d . U P C 2
H2A H 0.771646 0.172053 0.450295 0.071 Uiso 0.4 1 calc R U P C 2
H2B H 0.654770 0.185030 0.427691 0.071 Uiso 0.4 1 calc R U P C 2
H2C H 0.736188 0.208195 0.534633 0.071 Uiso 0.4 1 calc R U P C 2
S401 S 0.7283(3) 0.3392(3) 0.4285(3) 0.0512(7) Uani 0.4 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S3 O6 1.515(2) . ?
S3 C9 1.782(4) . ?
S3 C10 1.782(4) . ?
S3 Na1 3.3326(15) 3_666 ?
S3 Na1 3.3755(15) . ?
Na1 O4 2.282(2) . ?
Na1 O5 2.306(3) . ?
Na1 O6 2.368(2) . ?
Na1 O6 2.501(2) 3_666 ?
Na1 N1 2.519(3) . ?
Na1 C1 3.022(3) . ?
Na1 S1 3.0411(15) . ?
Na1 S4 3.2989(16) . ?
Na1 Na2 3.4728(17) 3_666 ?
Na1 Na2 3.5642(16) . ?
O1 C2 1.379(4) . ?
O1 C1 1.407(4) . ?
N1 C1 1.308(4) . ?
N1 C3 1.397(4) . ?
C1 S1 1.694(3) . ?
Na2 O4 2.320(3) . ?
Na2 O3 2.367(3) . ?
Na2 O6 2.443(2) 3_666 ?
Na2 O5 2.454(3) 3_666 ?
Na2 N2 2.506(3) . ?
Na2 C8 3.042(3) . ?
Na2 S2 3.1115(15) . ?
Na2 S401 3.358(4) 3_666 ?
O2 C6 1.379(4) . ?
O2 C8 1.406(3) . ?
N2 C8 1.318(4) . ?
N2 C5 1.396(4) . ?
C2 C4 1.376(4) 3_656 ?
C2 C3 1.401(4) . ?
O3 S101 1.457(9) . ?
O3 S201 1.524(8) . ?
S4 O4 1.506(2) . ?
S4 C11 1.764(4) . ?
S4 C12 1.781(5) . ?
C4 C3 1.397(4) . ?
C4 H4 0.9500 . ?
O5 S301 1.496(3) . ?
O5 S401 1.552(4) . ?
C5 C7 1.393(5) 3_667 ?
C5 C6 1.402(4) . ?
C6 C7 1.378(4) . ?
C7 H7 0.9500 . ?
C8 S2 1.690(3) . ?
C501 S301 1.662(5) . ?
C501 S401 1.705(6) . ?
C501 H1A 0.9800 . ?
C501 H1B 0.9800 . ?
C501 H1C 0.9800 . ?
C9 H00A 0.9800 . ?
C9 H00B 0.9800 . ?
C9 H00C 0.9800 . ?
C10 H00D 0.9800 . ?
C10 H00E 0.9800 . ?
C10 H00F 0.9800 . ?
C11 H00G 0.9800 . ?
C11 H00H 0.9800 . ?
C11 H00I 0.9800 . ?
C12 H00J 0.9800 . ?
C12 H00K 0.9800 . ?
C12 H00L 0.9800 . ?
S101 C101 1.699(14) . ?
S101 C102 1.820(17) . ?
C101 H5A 0.9800 . ?
C101 H5B 0.9800 . ?
C101 H5C 0.9800 . ?
C102 H7A 0.9800 . ?
C102 H7B 0.9800 . ?
C102 H7C 0.9800 . ?
C201 S201 1.760(13) . ?
C201 H4A 0.9800 . ?
C201 H4B 0.9800 . ?
C201 H4C 0.9800 . ?
S201 C202 1.777(13) . ?
C202 H8A 0.9800 . ?
C202 H8B 0.9800 . ?
C202 H8C 0.9800 . ?
S301 C301 1.854(6) . ?
C301 H6A 0.9800 . ?
C301 H6B 0.9800 . ?
C301 H6C 0.9800 . ?
C401 S401 1.839(11) . ?
C401 H2A 0.9800 . ?
C401 H2B 0.9800 . ?
C401 H2C 0.9800 . ?

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
O6 S3 C9 104.07(15) . . ?
O6 S3 C10 105.47(16) . . ?
C9 S3 C10 99.3(2) . . ?
O6 S3 Na1 44.93(9) . 3_666 ?
C9 S3 Na1 80.52(14) . 3_666 ?
C10 S3 Na1 147.66(13) . 3_666 ?
O6 S3 Na1 37.82(9) . . ?
C9 S3 Na1 141.54(13) . . ?
C10 S3 Na1 97.65(15) . . ?
Na1 S3 Na1 67.05(4) 3_666 . ?
O4 Na1 O5 169.16(10) . . ?
O4 Na1 O6 88.60(9) . . ?
O5 Na1 O6 89.20(9) . . ?
O4 Na1 O6 82.77(8) . 3_666 ?
O5 Na1 O6 86.41(9) . 3_666 ?
O6 Na1 O6 80.94(8) . 3_666 ?
O4 Na1 N1 87.29(10) . . ?
O5 Na1 N1 98.66(10) . . ?
O6 Na1 N1 157.65(10) . . ?
O6 Na1 N1 120.22(9) 3_666 . ?
O4 Na1 C1 97.58(9) . . ?
O5 Na1 C1 91.51(9) . . ?
O6 Na1 C1 134.63(9) . . ?
O6 Na1 C1 144.38(9) 3_666 . ?
N1 Na1 C1 25.28(8) . . ?
O4 Na1 S1 104.23(7) . . ?
O5 Na1 S1 86.61(7) . . ?
O6 Na1 S1 102.47(7) . . ?
O6 Na1 S1 172.18(7) 3_666 . ?
N1 Na1 S1 57.55(7) . . ?
C1 Na1 S1 32.44(6) . . ?
O4 Na1 S4 23.36(6) . . ?
O5 Na1 S4 167.34(8) . . ?
O6 Na1 S4 95.94(7) . . ?
O6 Na1 S4 105.80(6) 3_666 . ?
N1 Na1 S4 72.51(7) . . ?
C1 Na1 S4 76.64(6) . . ?
S1 Na1 S4 80.99(4) . . ?
O4 Na1 S3 103.48(7) . 3_666 ?
O5 Na1 S3 66.21(7) . 3_666 ?
O6 Na1 S3 95.90(7) . 3_666 ?
O6 Na1 S3 25.34(5) 3_666 3_666 ?
N1 Na1 S3 106.42(8) . 3_666 ?
C1 Na1 S3 125.51(7) . 3_666 ?
S1 Na1 S3 146.92(5) . 3_666 ?
S4 Na1 S3 124.44(4) . 3_666 ?
O4 Na1 S3 70.08(7) . . ?
O5 Na1 S3 110.00(7) . . ?
O6 Na1 S3 23.10(5) . . ?
O6 Na1 S3 92.35(6) 3_666 . ?
N1 Na1 S3 137.97(8) . . ?
C1 Na1 S3 121.44(7) . . ?
S1 Na1 S3 93.34(4) . . ?
S4 Na1 S3 73.49(4) . . ?
S3 Na1 S3 112.95(4) 3_666 . ?
O4 Na1 Na2 133.10(8) . 3_666 ?
O5 Na1 Na2 44.86(6) . 3_666 ?
O6 Na1 Na2 44.67(6) . 3_666 ?
O6 Na1 Na2 85.43(6) 3_666 3_666 ?
N1 Na1 Na2 136.65(8) . 3_666 ?
C1 Na1 Na2 117.22(7) . 3_666 ?
S1 Na1 Na2 92.09(4) . 3_666 ?
S4 Na1 Na2 137.68(5) . 3_666 ?
S3 Na1 Na2 81.88(4) 3_666 3_666 ?
S3 Na1 Na2 65.25(3) . 3_666 ?
O4 Na1 Na2 39.62(6) . . ?
O5 Na1 Na2 129.60(8) . . ?
O6 Na1 Na2 85.29(6) . . ?
O6 Na1 Na2 43.24(5) 3_666 . ?
N1 Na1 Na2 105.02(7) . . ?
C1 Na1 Na2 126.26(7) . . ?
S1 Na1 Na2 143.42(5) . . ?
S4 Na1 Na2 62.57(3) . . ?
S3 Na1 Na2 64.65(3) 3_666 . ?
S3 Na1 Na2 79.95(3) . . ?
Na2 Na1 Na2 116.48(4) 3_666 . ?
C2 O1 C1 104.9(2) . . ?
C1 N1 C3 106.2(3) . . ?
C1 N1 Na1 99.38(19) . . ?
C3 N1 Na1 152.1(2) . . ?
N1 C1 O1 112.8(3) . . ?
N1 C1 S1 129.1(2) . . ?
O1 C1 S1 118.1(2) . . ?
N1 C1 Na1 55.34(16) . . ?
O1 C1 Na1 164.5(2) . . ?
S1 C1 Na1 74.41(11) . . ?
O4 Na2 O3 93.83(10) . . ?
O4 Na2 O6 83.28(8) . 3_666 ?
O3 Na2 O6 172.56(10) . 3_666 ?
O4 Na2 O5 89.67(9) . 3_666 ?
O3 Na2 O5 88.98(9) . 3_666 ?
O6 Na2 O5 84.16(8) 3_666 3_666 ?
O4 Na2 N2 151.96(11) . . ?
O3 Na2 N2 87.66(10) . . ?
O6 Na2 N2 98.12(9) 3_666 . ?
O5 Na2 N2 118.36(10) 3_666 . ?
O4 Na2 C8 127.41(10) . . ?
O3 Na2 C8 82.18(9) . . ?
O6 Na2 C8 105.03(8) 3_666 . ?
O5 Na2 C8 142.20(9) 3_666 . ?
N2 Na2 C8 25.20(9) . . ?
O4 Na2 S2 95.59(8) . . ?
O3 Na2 S2 84.51(7) . . ?
O6 Na2 S2 102.56(6) 3_666 . ?
O5 Na2 S2 171.88(7) 3_666 . ?
N2 Na2 S2 56.64(7) . . ?
C8 Na2 S2 31.86(6) . . ?
O4 Na2 S401 98.05(10) . 3_666 ?
O3 Na2 S401 64.66(10) . 3_666 ?
O6 Na2 S401 108.87(9) 3_666 3_666 ?
O5 Na2 S401 25.38(8) 3_666 3_666 ?
N2 Na2 S401 107.77(10) . 3_666 ?
C8 Na2 S401 125.58(10) . 3_666 ?
S2 Na2 S401 146.91(8) . 3_666 ?
O4 Na2 Na1 89.26(7) . 3_666 ?
O3 Na2 Na1 130.42(8) . 3_666 ?
O6 Na2 Na1 42.95(6) 3_666 3_666 ?
O5 Na2 Na1 41.51(6) 3_666 3_666 ?
N2 Na2 Na1 110.90(8) . 3_666 ?
C8 Na2 Na1 132.04(7) . 3_666 ?
S2 Na2 Na1 144.41(5) . 3_666 ?
O4 Na2 Na1 38.85(6) . . ?
O3 Na2 Na1 132.59(9) . . ?
O6 Na2 Na1 44.51(6) 3_666 . ?
O5 Na2 Na1 88.17(6) 3_666 . ?
N2 Na2 Na1 133.96(8) . . ?
C8 Na2 Na1 124.30(7) . . ?
S2 Na2 Na1 99.80(4) . . ?
S401 Na2 Na1 109.70(8) 3_666 . ?
Na1 Na2 Na1 63.52(4) 3_666 . ?
C6 O2 C8 105.1(2) . . ?
C8 N2 C5 105.9(3) . . ?
C8 N2 Na2 100.8(2) . . ?
C5 N2 Na2 148.4(2) . . ?
C4 C2 O1 127.1(3) 3_656 . ?
C4 C2 C3 125.3(3) 3_656 . ?
O1 C2 C3 107.6(3) . . ?
S101 O3 Na2 133.8(4) . . ?
S201 O3 Na2 136.8(4) . . ?
O4 S4 C11 105.06(18) . . ?
O4 S4 C12 106.05(18) . . ?
C11 S4 C12 98.9(2) . . ?
O4 S4 Na1 36.92(9) . . ?
C11 S4 Na1 130.46(16) . . ?
C12 S4 Na1 118.54(16) . . ?
S4 O4 Na1 119.72(13) . . ?
S4 O4 Na2 136.93(14) . . ?
Na1 O4 Na2 101.53(10) . . ?
C2 C4 C3 113.9(3) 3_656 . ?
C2 C4 H4 123.1 3_656 . ?
C3 C4 H4 123.1 . . ?
S301 O5 Na1 125.93(16) . . ?
S401 O5 Na1 148.3(2) . . ?
S301 O5 Na2 125.23(16) . 3_666 ?
Na1 O5 Na2 93.63(9) . 3_666 ?
C7 C5 N2 130.3(3) 3_667 . ?
C7 C5 C6 120.9(3) 3_667 . ?
N2 C5 C6 108.8(3) . . ?
S3 O6 Na1 119.09(12) . . ?
S3 O6 Na2 136.51(12) . 3_666 ?
Na1 O6 Na2 92.38(8) . 3_666 ?
S3 O6 Na1 109.73(11) . 3_666 ?
Na1 O6 Na1 99.06(8) . 3_666 ?
Na2 O6 Na1 92.25(8) 3_666 3_666 ?
C7 C6 O2 127.0(3) . . ?
C7 C6 C5 125.5(3) . . ?
O2 C6 C5 107.5(3) . . ?
C6 C7 C5 113.7(3) . 3_667 ?
C6 C7 H7 123.2 . . ?
C5 C7 H7 123.2 3_667 . ?
N2 C8 O2 112.7(3) . . ?
N2 C8 S2 128.8(2) . . ?
O2 C8 S2 118.5(2) . . ?
N2 C8 Na2 54.05(16) . . ?
O2 C8 Na2 160.1(2) . . ?
S2 C8 Na2 76.35(11) . . ?
N1 C3 C4 130.6(3) . . ?
N1 C3 C2 108.6(3) . . ?
C4 C3 C2 120.8(3) . . ?
S301 C501 H1A 109.5 . . ?
S301 C501 H1B 109.5 . . ?
H1A C501 H1B 109.5 . . ?
S301 C501 H1C 109.5 . . ?
H1A C501 H1C 109.5 . . ?
H1B C501 H1C 109.5 . . ?
C8 S2 Na2 71.79(11) . . ?
C1 S1 Na1 73.15(11) . . ?
S3 C9 H00A 109.5 . . ?
S3 C9 H00B 109.5 . . ?
H00A C9 H00B 109.5 . . ?
S3 C9 H00C 109.5 . . ?
H00A C9 H00C 109.5 . . ?
H00B C9 H00C 109.5 . . ?
S3 C10 H00D 109.5 . . ?
S3 C10 H00E 109.5 . . ?
H00D C10 H00E 109.5 . . ?
S3 C10 H00F 109.5 . . ?
H00D C10 H00F 109.5 . . ?
H00E C10 H00F 109.5 . . ?
S4 C11 H00G 109.5 . . ?
S4 C11 H00H 109.5 . . ?
H00G C11 H00H 109.5 . . ?
S4 C11 H00I 109.5 . . ?
H00G C11 H00I 109.5 . . ?
H00H C11 H00I 109.5 . . ?
S4 C12 H00J 109.5 . . ?
S4 C12 H00K 109.5 . . ?
H00J C12 H00K 109.5 . . ?
S4 C12 H00L 109.5 . . ?
H00J C12 H00L 109.5 . . ?
H00K C12 H00L 109.5 . . ?
O3 S101 C101 118.2(7) . . ?
O3 S101 C102 102.4(6) . . ?
C101 S101 C102 100.4(7) . . ?
S101 C101 H5A 109.5 . . ?
S101 C101 H5B 109.5 . . ?
H5A C101 H5B 109.5 . . ?
S101 C101 H5C 109.5 . . ?
H5A C101 H5C 109.5 . . ?
H5B C101 H5C 109.5 . . ?
S101 C102 H7A 109.5 . . ?
S101 C102 H7B 109.5 . . ?
H7A C102 H7B 109.5 . . ?
S101 C102 H7C 109.5 . . ?
H7A C102 H7C 109.5 . . ?
H7B C102 H7C 109.5 . . ?
S201 C201 H4A 109.5 . . ?
S201 C201 H4B 109.5 . . ?
H4A C201 H4B 109.5 . . ?
S201 C201 H4C 109.5 . . ?
H4A C201 H4C 109.5 . . ?
H4B C201 H4C 109.5 . . ?
O3 S201 C201 115.6(5) . . ?
O3 S201 C202 102.2(6) . . ?
C201 S201 C202 95.7(7) . . ?
S201 C202 H8A 109.5 . . ?
S201 C202 H8B 109.5 . . ?
H8A C202 H8B 109.5 . . ?
S201 C202 H8C 109.5 . . ?
H8A C202 H8C 109.5 . . ?
H8B C202 H8C 109.5 . . ?
O5 S301 C501 110.3(2) . . ?
O5 S301 C301 100.5(2) . . ?
C501 S301 C301 99.0(3) . . ?
S301 C301 H6A 109.5 . . ?
S301 C301 H6B 109.5 . . ?
H6A C301 H6B 109.5 . . ?
S301 C301 H6C 109.5 . . ?
H6A C301 H6C 109.5 . . ?
H6B C301 H6C 109.5 . . ?
S401 C401 H2A 109.5 . . ?
S401 C401 H2B 109.5 . . ?
H2A C401 H2B 109.5 . . ?
S401 C401 H2C 109.5 . . ?
H2A C401 H2C 109.5 . . ?
H2B C401 H2C 109.5 . . ?
O5 S401 C501 105.5(3) . . ?
O5 S401 C401 104.2(4) . . ?
C501 S401 C401 102.3(4) . . ?
O5 S401 Na2 42.68(14) . 3_666 ?
C501 S401 Na2 83.1(2) . 3_666 ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.105

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

