# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_stahl253
_database_code_depnum_ccdc_archive 'CCDC 1951544'
loop_
_audit_author_name
_audit_author_address
'Ilia Guzei'
;University of Wisconsin Madison
United States of America
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_audit_creation_date             2019-07-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
iguzei@chem.wisc.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C72 H168 Na16 O88 S32)'
_chemical_formula_sum            'C18 H42 Na4 O22 S8'
_chemical_formula_weight         958.95
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.431(11)
_cell_length_b                   5.4941(16)
_cell_length_c                   20.150(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.517(8)
_cell_angle_gamma                90
_cell_volume                     3719(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.363
_cell_measurement_theta_min      2.425
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_min         1.212
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_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 APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4231
_reflns_number_total             4670
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2018.1-0. (Bruker-AXS, 2018)'
_computing_data_collection       'APEX3 Ver. 2018.1-0. (Bruker-AXS, 2018)'
_computing_data_reduction        'SAINT+ Ver. 2018.1-0. (Bruker-AXS, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.060
_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)+(0.0247P)²+5.6582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C8(H8C,H8D), C9(H9C,H9D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.06716(2) 0.34922(6) 0.33053(2) 0.00703(7) Uani 1 1 d . . . . .
S2 S 0.18850(2) 0.89548(6) 0.35179(2) 0.00952(7) Uani 1 1 d . . . . .
S3 S 0.25621(2) 0.47151(6) 0.36589(2) 0.00905(7) Uani 1 1 d . . . . .
S4 S 0.37155(2) 1.17020(6) 0.37587(2) 0.00749(7) Uani 1 1 d . . . . .
Na1 Na 0.01869(2) -0.12990(10) 0.38920(3) 0.00963(11) Uani 1 1 d . . . . .
Na2 Na 0.42437(2) 1.65946(10) 0.32956(3) 0.01017(11) Uani 1 1 d . . . . .
O1 O 0.07285(3) 0.39853(18) 0.26283(5) 0.00977(19) Uani 1 1 d . . . . .
O2 O 0.04067(3) 0.52608(18) 0.34704(5) 0.01111(19) Uani 1 1 d . . . . .
O3 O 0.05400(3) 0.09916(18) 0.33503(5) 0.01103(19) Uani 1 1 d . . . . .
O4 O 0.30688(3) 0.39362(19) 0.51284(5) 0.0138(2) Uani 1 1 d . . . . .
O5 O 0.36491(3) 1.26076(18) 0.43946(5) 0.01144(19) Uani 1 1 d . . . . .
O6 O 0.40318(3) 0.98399(18) 0.39161(5) 0.01150(19) Uani 1 1 d . . . . .
O7 O 0.37843(3) 1.36408(18) 0.33192(5) 0.0123(2) Uani 1 1 d . . . . .
O8 O -0.02464(3) -0.2398(2) 0.45617(5) 0.0119(2) Uani 1 1 d . . . . .
O9 O 0.07206(3) -0.1135(2) 0.50409(5) 0.0135(2) Uani 1 1 d . . . . .
O10 O 0.48796(3) 1.77002(19) 0.40004(5) 0.01154(19) Uani 1 1 d . . . . .
O11 O 0.45981(3) 1.35362(19) 0.29200(5) 0.01118(19) Uani 1 1 d . . . . .
C1 C 0.11394(4) 0.3750(3) 0.39582(7) 0.0113(3) Uani 1 1 d . . . . .
H1A H 0.110381 0.347245 0.442015 0.014 Uiso 1 1 calc R . . . .
H1B H 0.131547 0.244753 0.388583 0.014 Uiso 1 1 calc R . . . .
C2 C 0.13467(4) 0.6200(3) 0.39748(7) 0.0119(3) Uani 1 1 d . . . . .
H2A H 0.114866 0.752362 0.390951 0.014 Uiso 1 1 calc R . . . .
H2B H 0.154984 0.642068 0.443897 0.014 Uiso 1 1 calc R . . . .
C3 C 0.15462(4) 0.6384(3) 0.34070(7) 0.0109(3) Uani 1 1 d . . . . .
H3A H 0.133734 0.652301 0.294593 0.013 Uiso 1 1 calc R . . . .
H3B H 0.169582 0.486295 0.340543 0.013 Uiso 1 1 calc R . . . .
C4 C 0.22354(4) 0.8156(2) 0.43391(6) 0.0085(2) Uani 1 1 d . . . . .
C5 C 0.25203(4) 0.6329(2) 0.43959(7) 0.0084(2) Uani 1 1 d . . . . .
C6 C 0.27835(4) 0.5665(2) 0.50546(7) 0.0091(2) Uani 1 1 d . . . . .
C7 C 0.27624(4) 0.7044(3) 0.32209(7) 0.0107(3) Uani 1 1 d . . . . .
H7A H 0.281833 0.629582 0.281501 0.013 Uiso 1 1 calc R . . . .
H7B H 0.255683 0.831105 0.303870 0.013 Uiso 1 1 calc R . . . .
C8 C 0.31410(4) 0.8259(3) 0.36845(7) 0.0106(3) Uani 1 1 d . . . . .
H8C H 0.335339 0.702573 0.385754 0.013 Uiso 1 1 calc R . . . .
H8D H 0.309059 0.901884 0.409382 0.013 Uiso 1 1 calc R . . . .
C9 C 0.32734(4) 1.0193(3) 0.32628(7) 0.0100(2) Uani 1 1 d . . . . .
H9C H 0.305808 1.140789 0.309024 0.012 Uiso 1 1 calc R . . . .
H9D H 0.331788 0.941640 0.285052 0.012 Uiso 1 1 calc R . . . .
H10A H 0.5010(6) 1.849(4) 0.3820(11) 0.024(5) Uiso 1 1 d . . . . .
H11A H 0.4606(6) 1.416(4) 0.2558(11) 0.024(5) Uiso 1 1 d . . . . .
H8A H -0.0382(7) -0.130(4) 0.4638(11) 0.030(6) Uiso 1 1 d . . . . .
H8B H -0.0410(7) -0.337(4) 0.4359(12) 0.036(6) Uiso 1 1 d . . . . .
H4 H 0.3084(6) 0.359(4) 0.4729(11) 0.026(5) Uiso 1 1 d . . . . .
H11B H 0.4511(7) 1.218(4) 0.2817(11) 0.031(6) Uiso 1 1 d . . . . .
H10B H 0.4961(7) 1.794(4) 0.4396(12) 0.034(6) Uiso 1 1 d . . . . .
H9A H 0.0798(6) -0.235(4) 0.5280(12) 0.032(6) Uiso 1 1 d . . . . .
H9B H 0.0919(8) -0.032(5) 0.5116(12) 0.044(7) Uiso 1 1 d . . . . .


_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
S1 O1 1.4661(10) . ?
S1 O2 1.4609(10) . ?
S1 O3 1.4629(11) . ?
S1 C1 1.7644(15) . ?
S2 C3 1.8210(15) . ?
S2 C4 1.7796(14) . ?
S3 C5 1.7757(14) . ?
S3 C7 1.8212(14) . ?
S4 O5 1.4616(10) . ?
S4 O6 1.4757(11) . ?
S4 O7 1.4545(10) . ?
S4 C9 1.7736(14) . ?
Na1 Na2 3.5479(12) 3_435 ?
Na1 O2 2.3068(12) 1_545 ?
Na1 O3 2.2820(11) . ?
Na1 O8 2.4204(13) . ?
Na1 O9 2.4825(14) . ?
Na1 O10 2.4923(13) 3_435 ?
Na1 O11 2.3666(13) 3_435 ?
Na2 O1 2.3060(12) 4_565 ?
Na2 O6 2.4294(12) 1_565 ?
Na2 O7 2.3097(12) . ?
Na2 O10 2.3301(13) . ?
Na2 O11 2.3615(12) . ?
Na2 H11A 2.62(2) . ?
O4 C6 1.3603(16) . ?
O4 H4 0.85(2) . ?
O8 H8A 0.82(2) . ?
O8 H8B 0.80(3) . ?
O9 H9A 0.82(2) . ?
O9 H9B 0.81(3) . ?
O10 H10A 0.80(2) . ?
O10 H10B 0.77(2) . ?
O11 H11A 0.81(2) . ?
O11 H11B 0.81(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5285(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5273(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.4021(19) . ?
C4 C6 1.4031(18) 7_566 ?
C5 C6 1.4065(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5237(19) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 C9 1.5246(18) . ?
C9 H9C 0.9900 . ?
C9 H9D 0.9900 . ?

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
O1 S1 C1 107.75(6) . . ?
O2 S1 O1 112.16(6) . . ?
O2 S1 O3 111.71(6) . . ?
O2 S1 C1 107.22(7) . . ?
O3 S1 O1 111.84(6) . . ?
O3 S1 C1 105.75(6) . . ?
C4 S2 C3 99.25(6) . . ?
C5 S3 C7 101.73(7) . . ?
O5 S4 O6 111.73(6) . . ?
O5 S4 C9 107.09(6) . . ?
O6 S4 C9 105.76(7) . . ?
O7 S4 O5 112.91(6) . . ?
O7 S4 O6 112.08(6) . . ?
O7 S4 C9 106.75(6) . . ?
O2 Na1 Na2 129.37(3) 1_545 3_435 ?
O2 Na1 O8 110.43(4) 1_545 . ?
O2 Na1 O9 97.29(4) 1_545 . ?
O2 Na1 O10 164.28(4) 1_545 3_435 ?
O2 Na1 O11 88.62(4) 1_545 3_435 ?
O3 Na1 Na2 101.03(4) . 3_435 ?
O3 Na1 O2 88.58(4) . 1_545 ?
O3 Na1 O8 160.98(4) . . ?
O3 Na1 O9 93.15(5) . . ?
O3 Na1 O10 82.93(4) . 3_435 ?
O3 Na1 O11 95.64(5) . 3_435 ?
O8 Na1 Na2 66.71(3) . 3_435 ?
O8 Na1 O9 85.37(5) . . ?
O8 Na1 O10 78.40(4) . 3_435 ?
O9 Na1 Na2 131.00(3) . 3_435 ?
O9 Na1 O10 96.36(4) . 3_435 ?
O10 Na1 Na2 40.89(3) 3_435 3_435 ?
O11 Na1 Na2 41.32(3) 3_435 3_435 ?
O11 Na1 O8 84.46(5) 3_435 . ?
O11 Na1 O9 169.52(4) 3_435 . ?
O11 Na1 O10 79.13(4) 3_435 3_435 ?
O1 Na2 O6 95.56(5) 4_565 1_565 ?
O1 Na2 O7 128.89(4) 4_565 . ?
O1 Na2 O10 93.59(4) 4_565 . ?
O1 Na2 O11 89.03(4) 4_565 . ?
O1 Na2 H11A 71.3(5) 4_565 . ?
O6 Na2 H11A 162.6(5) 1_565 . ?
O7 Na2 O6 99.80(4) . 1_565 ?
O7 Na2 O10 136.22(4) . . ?
O7 Na2 O11 87.51(5) . . ?
O7 Na2 H11A 97.4(5) . . ?
O10 Na2 O6 83.80(4) . 1_565 ?
O10 Na2 O11 82.60(4) . . ?
O10 Na2 H11A 85.8(4) . . ?
O11 Na2 O6 165.89(4) . 1_565 ?
O11 Na2 H11A 17.9(5) . . ?
S1 O1 Na2 134.40(6) . 4_535 ?
S1 O2 Na1 160.97(7) . 1_565 ?
S1 O3 Na1 141.41(6) . . ?
C6 O4 H4 108.8(14) . . ?
S4 O6 Na2 137.38(6) . 1_545 ?
S4 O7 Na2 141.50(6) . . ?
Na1 O8 H8A 115.8(15) . . ?
Na1 O8 H8B 111.5(16) . . ?
H8A O8 H8B 103(2) . . ?
Na1 O9 H9A 122.3(16) . . ?
Na1 O9 H9B 123.8(17) . . ?
H9A O9 H9B 103(2) . . ?
Na1 O10 H10A 96.3(15) 3_565 . ?
Na1 O10 H10B 102.2(17) 3_565 . ?
Na2 O10 Na1 94.68(4) . 3_565 ?
Na2 O10 H10A 116.7(15) . . ?
Na2 O10 H10B 130.6(17) . . ?
H10A O10 H10B 107(2) . . ?
Na1 O11 H11A 117.0(14) 3_565 . ?
Na1 O11 H11B 114.2(15) 3_565 . ?
Na2 O11 Na1 97.25(4) . 3_565 ?
Na2 O11 H11A 99.3(14) . . ?
Na2 O11 H11B 122.8(15) . . ?
H11A O11 H11B 106(2) . . ?
S1 C1 H1A 108.6 . . ?
S1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 S1 114.70(10) . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.05(11) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
S2 C3 H3A 108.8 . . ?
S2 C3 H3B 108.8 . . ?
C2 C3 S2 113.79(9) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 S2 121.60(10) . . ?
C5 C4 C6 119.44(12) . 7_566 ?
C6 C4 S2 118.92(10) 7_566 . ?
C4 C5 S3 122.57(10) . . ?
C4 C5 C6 120.47(11) . . ?
C6 C5 S3 116.96(10) . . ?
O4 C6 C4 117.80(12) . 7_566 ?
O4 C6 C5 122.09(12) . . ?
C4 C6 C5 120.09(12) 7_566 . ?
S3 C7 H7A 108.7 . . ?
S3 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 S3 114.41(9) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8C 109.8 . . ?
C7 C8 H8D 109.8 . . ?
C7 C8 C9 109.29(11) . . ?
H8C C8 H8D 108.3 . . ?
C9 C8 H8C 109.8 . . ?
C9 C8 H8D 109.8 . . ?
S4 C9 H9C 109.1 . . ?
S4 C9 H9D 109.1 . . ?
C8 C9 S4 112.64(9) . . ?
C8 C9 H9C 109.1 . . ?
C8 C9 H9D 109.1 . . ?
H9C C9 H9D 107.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H10A O2 0.80(2) 2.01(2) 2.8062(15) 172(2) 3_565 yes
O11 H11A O3 0.81(2) 2.01(2) 2.7957(16) 163(2) 4_565 yes
O8 H8A O9 0.82(2) 2.03(2) 2.8434(16) 171(2) 5_556 yes
O8 H8B O6 0.80(3) 2.13(3) 2.9020(16) 161(2) 3_435 yes
O4 H4 S3 0.85(2) 2.43(2) 2.9660(14) 121.8(17) . yes
O11 H11B O1 0.81(2) 2.03(2) 2.8283(16) 169(2) 4 yes
O10 H10B O8 0.77(2) 2.04(2) 2.7784(18) 160(2) 7_566 yes
O9 H9A O6 0.82(2) 2.06(2) 2.8564(16) 165(2) 7_556 yes
O9 H9B O5 0.81(3) 2.14(3) 2.9023(16) 158(2) 7_566 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 -78.94(13) . . . . ?
S2 C4 C5 S3 1.29(16) . . . . ?
S2 C4 C5 C6 -177.45(10) . . . . ?
S3 C5 C6 O4 2.52(17) . . . . ?
S3 C5 C6 C4 -179.29(10) . . . 7_566 ?
S3 C7 C8 C9 -178.96(9) . . . . ?
O1 S1 O2 Na1 -89.4(2) . . . 1_565 ?
O1 S1 O3 Na1 -152.67(9) . . . . ?
O1 S1 C1 C2 56.56(11) . . . . ?
O2 S1 O1 Na2 -138.31(8) . . . 4_535 ?
O2 S1 O3 Na1 -26.02(12) . . . . ?
O2 S1 C1 C2 -64.36(11) . . . . ?
O3 S1 O1 Na2 -11.90(10) . . . 4_535 ?
O3 S1 O2 Na1 144.10(18) . . . 1_565 ?
O3 S1 C1 C2 176.30(9) . . . . ?
O5 S4 O6 Na2 159.89(8) . . . 1_545 ?
O5 S4 O7 Na2 67.97(11) . . . . ?
O5 S4 C9 C8 -53.23(11) . . . . ?
O6 S4 O7 Na2 -59.27(11) . . . . ?
O6 S4 C9 C8 66.07(11) . . . . ?
O7 S4 O6 Na2 -72.24(10) . . . 1_545 ?
O7 S4 C9 C8 -174.41(9) . . . . ?
C1 S1 O1 Na2 103.91(9) . . . 4_535 ?
C1 S1 O2 Na1 28.7(2) . . . 1_565 ?
C1 S1 O3 Na1 90.31(11) . . . . ?
C1 C2 C3 S2 -167.42(9) . . . . ?
C3 S2 C4 C5 76.23(12) . . . . ?
C3 S2 C4 C6 -101.71(12) . . . 7_566 ?
C4 S2 C3 C2 61.90(11) . . . . ?
C4 C5 C6 O4 -178.67(12) . . . . ?
C4 C5 C6 C4 -0.5(2) . . . 7_566 ?
C5 S3 C7 C8 53.97(11) . . . . ?
C6 C4 C5 S3 179.22(10) 7_566 . . . ?
C6 C4 C5 C6 0.5(2) 7_566 . . . ?
C7 S3 C5 C4 70.85(12) . . . . ?
C7 S3 C5 C6 -110.36(11) . . . . ?
C7 C8 C9 S4 -179.65(9) . . . . ?
C9 S4 O6 Na2 43.71(10) . . . 1_545 ?
C9 S4 O7 Na2 -174.62(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_stahl230b
_database_code_depnum_ccdc_archive 'CCDC 1951545'
loop_
_audit_author_name
_audit_author_address
'Ilia Guzei'
;University of Wisconsin Madison
United States of America
;
_audit_update_record             
;
2019-09-04 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_audit_creation_date             2017-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2016/6
_vrf_PLAT911_stahl230b           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         13 Report
RESPONSE: We believe that there is a good reason to use statistical analysis and 
if some reflections are outliers they harm rather than improve the 
refinement.  The statistical analysis was conducted with program 
G4_fcf_filter published on my web site 
http://xray.chem.wisc.edu/Resources.html. 
 It uses the approach described by Prince, E., Nicholson, W.L. 
(1983) Acta Cryst A39, 407-410. For the suggested value for the 
outlier cutoff see Rollett J.S. (1988) Crystallographic Computing 
4, 149-166, Oxford University Press.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C56 H88 Na16 O68 S32)'
_chemical_formula_sum            'C14 H22 Na4 O17 S8'
_chemical_formula_weight         810.75
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.151(5)
_cell_length_b                   5.1130(16)
_cell_length_c                   29.210(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.888(13)
_cell_angle_gamma                90
_cell_volume                     2839.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5104
_cell_measurement_theta_min      2.4169
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            30410
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.404
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2438
_reflns_number_total             2785
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.076
_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)+(0.0373P)²+5.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0746
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2-H2B \\sim O2-H2A
 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2C,H2D), C6(H6A,H6B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55668(2) 0.34113(9) 0.63858(2) 0.01146(12) Uani 1 1 d . . . . .
S2 S 0.59428(3) 0.02168(11) 0.50473(2) 0.01854(13) Uani 1 1 d . . . . .
S3 S 0.61920(3) 0.45207(11) 0.42984(2) 0.01810(13) Uani 1 1 d . . . . .
S4 S 0.64925(2) 0.13329(9) 0.29556(2) 0.01022(12) Uani 1 1 d . . . . .
Na1 Na 0.52716(4) 0.91797(15) 0.70149(3) 0.01367(18) Uani 1 1 d . . . . .
Na2 Na 0.68328(4) 0.41744(15) 0.72301(3) 0.01392(18) Uani 1 1 d . . . . .
O1 O 0.500000 1.2664(4) 0.750000 0.0132(4) Uani 1 2 d S T P . .
O2 O 0.70522(7) 0.7507(3) 0.67234(5) 0.0176(3) Uani 1 1 d D . . . .
H2A H 0.7389(12) 0.844(5) 0.6817(9) 0.026 Uiso 1 1 d DR . . . .
H2B H 0.6718(11) 0.851(5) 0.6644(9) 0.026 Uiso 1 1 d DR . . . .
O3 O 0.55502(8) 0.6152(3) 0.65098(5) 0.0177(3) Uani 1 1 d . . . . .
O4 O 0.61228(7) 0.1973(3) 0.66744(4) 0.0145(3) Uani 1 1 d . . . . .
O5 O 0.48955(7) 0.2091(3) 0.63867(5) 0.0148(3) Uani 1 1 d . . . . .
O6 O 0.76752(8) 0.6458(3) 0.44435(5) 0.0214(3) Uani 1 1 d . . . . .
O7 O 0.70963(7) 0.2867(3) 0.28446(5) 0.0130(3) Uani 1 1 d . . . . .
O8 O 0.65323(7) -0.1396(3) 0.28245(5) 0.0148(3) Uani 1 1 d . . . . .
O9 O 0.58254(7) 0.2540(3) 0.27559(4) 0.0129(3) Uani 1 1 d . . . . .
C1 C 0.57873(10) 0.3283(4) 0.58113(6) 0.0148(4) Uani 1 1 d . . . . .
H1A H 0.542287 0.420453 0.560216 0.018 Uiso 1 1 calc R . . . .
H1B H 0.624213 0.418024 0.579611 0.018 Uiso 1 1 calc R . . . .
C2 C 0.58410(11) 0.0461(4) 0.56557(7) 0.0156(4) Uani 1 1 d . . . . .
H2C H 0.541171 -0.049549 0.571574 0.019 Uiso 1 1 calc R . . . .
H2D H 0.624846 -0.038140 0.583870 0.019 Uiso 1 1 calc R . . . .
C3 C 0.67844(10) 0.1582(4) 0.50171(7) 0.0162(4) Uani 1 1 d . . . . .
C4 C 0.68959(10) 0.3281(4) 0.46786(7) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.76094(10) 0.4509(4) 0.46714(7) 0.0164(4) Uani 1 1 d . . . . .
C6 C 0.65017(10) 0.4264(4) 0.37374(6) 0.0139(4) Uani 1 1 d . . . . .
H6A H 0.619405 0.532547 0.351254 0.017 Uiso 1 1 calc R . . . .
H6B H 0.698317 0.499303 0.375594 0.017 Uiso 1 1 calc R . . . .
C7 C 0.65097(10) 0.1443(4) 0.35648(6) 0.0120(4) Uani 1 1 d . . . . .
H7A H 0.609620 0.049827 0.365515 0.014 Uiso 1 1 calc R . . . .
H7B H 0.693854 0.055224 0.371100 0.014 Uiso 1 1 calc R . . . .
H1 H 0.4698(13) 1.360(6) 0.7385(9) 0.033(8) Uiso 1 1 d . . . . .


_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
S1 Na1 2.9373(11) 1_545 ?
S1 O3 1.4489(15) . ?
S1 O4 1.4731(14) . ?
S1 O5 1.4524(14) . ?
S1 C1 1.7799(19) . ?
S2 C2 1.815(2) . ?
S2 C3 1.768(2) . ?
S3 C4 1.759(2) . ?
S3 C6 1.813(2) . ?
S4 Na2 3.2441(11) 6_565 ?
S4 Na2 3.3262(12) 7_656 ?
S4 O7 1.4654(14) . ?
S4 O8 1.4513(15) . ?
S4 O9 1.4747(14) . ?
S4 C7 1.7766(19) . ?
Na1 Na1 3.1336(16) 2_656 ?
Na1 Na2 3.9251(13) 1_565 ?
Na1 Na2 3.9285(13) . ?
Na1 O1 2.3724(18) . ?
Na1 O3 2.2464(16) . ?
Na1 O4 2.4649(16) 1_565 ?
Na1 O5 2.4052(16) 1_565 ?
Na1 O9 2.4437(16) 5_666 ?
Na1 O9 2.4561(16) 6_566 ?
Na2 O2 2.3282(17) . ?
Na2 O4 2.2850(16) . ?
Na2 O7 2.3346(16) 7_656 ?
Na2 O7 2.3554(16) 6_566 ?
Na2 O8 2.3672(16) 6_556 ?
O1 H1 0.79(3) 2_656 ?
O1 H1 0.79(3) . ?
O2 H2A 0.82(2) . ?
O2 H2B 0.83(2) . ?
O6 C5 1.214(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(3) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.352(3) . ?
C3 C5 1.494(3) 7_656 ?
C4 C5 1.506(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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
O3 S1 Na1 122.99(6) . 1_545 ?
O3 S1 O4 112.07(9) . . ?
O3 S1 O5 113.79(9) . . ?
O3 S1 C1 106.62(9) . . ?
O4 S1 Na1 56.93(6) . 1_545 ?
O4 S1 C1 106.51(9) . . ?
O5 S1 Na1 54.52(6) . 1_545 ?
O5 S1 O4 110.25(8) . . ?
O5 S1 C1 107.15(9) . . ?
C1 S1 Na1 130.39(7) . 1_545 ?
C3 S2 C2 103.14(9) . . ?
C4 S3 C6 103.63(9) . . ?
Na2 S4 Na2 71.06(2) 6_565 7_656 ?
O7 S4 Na2 37.24(6) . 7_656 ?
O7 S4 Na2 41.47(6) . 6_565 ?
O7 S4 O9 110.95(8) . . ?
O7 S4 C7 106.52(9) . . ?
O8 S4 Na2 119.16(6) . 6_565 ?
O8 S4 Na2 78.45(6) . 7_656 ?
O8 S4 O7 112.86(8) . . ?
O8 S4 O9 111.62(8) . . ?
O8 S4 C7 107.43(9) . . ?
O9 S4 Na2 71.20(6) . 6_565 ?
O9 S4 Na2 140.77(6) . 7_656 ?
O9 S4 C7 107.10(8) . . ?
C7 S4 Na2 105.27(7) . 7_656 ?
C7 S4 Na2 130.61(7) . 6_565 ?
S1 Na1 Na1 132.49(2) 1_565 2_656 ?
S1 Na1 Na2 54.61(2) 1_565 1_565 ?
S1 Na1 Na2 112.34(3) 1_565 . ?
Na1 Na1 Na2 100.62(3) 2_656 1_565 ?
Na1 Na1 Na2 100.61(3) 2_656 . ?
Na2 Na1 Na2 81.24(3) 1_565 . ?
O1 Na1 S1 83.86(5) . 1_565 ?
O1 Na1 Na1 48.67(4) . 2_656 ?
O1 Na1 Na2 68.48(3) . 1_565 ?
O1 Na1 Na2 127.65(3) . . ?
O1 Na1 O4 90.51(5) . 1_565 ?
O1 Na1 O5 85.64(5) . 1_565 ?
O1 Na1 O9 81.08(5) . 6_566 ?
O1 Na1 O9 81.34(5) . 5_666 ?
O3 Na1 S1 91.02(5) . 1_565 ?
O3 Na1 Na1 136.45(4) . 2_656 ?
O3 Na1 Na2 54.56(4) . . ?
O3 Na1 Na2 108.49(5) . 1_565 ?
O3 Na1 O1 174.88(6) . . ?
O3 Na1 O4 85.04(6) . 1_565 ?
O3 Na1 O5 89.90(6) . 1_565 ?
O3 Na1 O9 102.75(6) . 6_566 ?
O3 Na1 O9 102.22(6) . 5_666 ?
O4 Na1 S1 30.05(3) 1_565 1_565 ?
O4 Na1 Na1 132.24(4) 1_565 2_656 ?
O4 Na1 Na2 85.10(4) 1_565 . ?
O4 Na1 Na2 32.82(4) 1_565 1_565 ?
O5 Na1 S1 29.45(4) 1_565 1_565 ?
O5 Na1 Na1 126.05(5) 1_565 2_656 ?
O5 Na1 Na2 82.66(4) 1_565 1_565 ?
O5 Na1 Na2 132.67(4) 1_565 . ?
O5 Na1 O4 59.04(5) 1_565 1_565 ?
O5 Na1 O9 104.07(5) 1_565 5_666 ?
O5 Na1 O9 162.20(6) 1_565 6_566 ?
O9 Na1 S1 136.05(5) 6_566 1_565 ?
O9 Na1 S1 132.28(4) 5_666 1_565 ?
O9 Na1 Na1 50.42(4) 5_666 2_656 ?
O9 Na1 Na1 50.07(4) 6_566 2_656 ?
O9 Na1 Na2 81.47(4) 6_566 1_565 ?
O9 Na1 Na2 148.61(4) 5_666 1_565 ?
O9 Na1 Na2 112.61(4) 5_666 . ?
O9 Na1 Na2 52.11(4) 6_566 . ?
O9 Na1 O4 161.97(6) 5_666 1_565 ?
O9 Na1 O4 109.06(5) 6_566 1_565 ?
O9 Na1 O9 85.66(6) 5_666 6_566 ?
O2 Na2 S4 87.87(5) . 6_566 ?
O2 Na2 O7 88.62(6) . 6_566 ?
O2 Na2 O7 92.31(6) . 7_656 ?
O2 Na2 O8 169.68(6) . 6_556 ?
O4 Na2 S4 131.59(5) . 6_566 ?
O4 Na2 O2 92.65(6) . . ?
O4 Na2 O7 155.86(6) . 6_566 ?
O4 Na2 O7 99.67(6) . 7_656 ?
O4 Na2 O8 92.82(6) . 6_556 ?
O7 Na2 S4 128.70(5) 7_656 6_566 ?
O7 Na2 S4 24.33(3) 6_566 6_566 ?
O7 Na2 O7 104.37(4) 7_656 6_566 ?
O7 Na2 O8 82.82(6) 6_566 6_556 ?
O7 Na2 O8 95.38(6) 7_656 6_556 ?
O8 Na2 S4 81.96(5) 6_556 6_566 ?
Na1 O1 Na1 82.66(8) 2_656 . ?
Na1 O1 H1 114(2) 2_656 2_656 ?
Na1 O1 H1 120(2) . 2_656 ?
Na1 O1 H1 114(2) . . ?
Na1 O1 H1 120(2) 2_656 . ?
H1 O1 H1 106(4) . 2_656 ?
Na2 O2 H2A 113.9(18) . . ?
Na2 O2 H2B 116.0(18) . . ?
H2A O2 H2B 107(3) . . ?
S1 O3 Na1 147.65(9) . . ?
S1 O4 Na1 93.01(7) . 1_545 ?
S1 O4 Na2 119.24(8) . . ?
Na2 O4 Na1 111.39(6) . 1_545 ?
S1 O5 Na1 96.02(7) . 1_545 ?
S4 O7 Na2 120.44(8) . 7_656 ?
S4 O7 Na2 114.20(8) . 6_565 ?
Na2 O7 Na2 109.04(6) 7_656 6_565 ?
S4 O8 Na2 142.71(9) . 6 ?
S4 O9 Na1 117.43(8) . 6_565 ?
S4 O9 Na1 118.26(8) . 5_666 ?
Na1 O9 Na1 79.51(5) 5_666 6_565 ?
S1 C1 H1A 109.6 . . ?
S1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 S1 110.42(13) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
S2 C2 H2C 109.2 . . ?
S2 C2 H2D 109.2 . . ?
C1 C2 S2 112.15(14) . . ?
C1 C2 H2C 109.2 . . ?
C1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
C4 C3 S2 121.00(16) . . ?
C4 C3 C5 120.38(18) . 7_656 ?
C5 C3 S2 117.93(16) 7_656 . ?
C3 C4 S3 121.13(16) . . ?
C3 C4 C5 120.07(18) . . ?
C5 C4 S3 117.96(15) . . ?
O6 C5 C3 121.09(19) . 7_656 ?
O6 C5 C4 120.27(18) . . ?
C3 C5 C4 118.40(18) 7_656 . ?
S3 C6 H6A 109.1 . . ?
S3 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 S3 112.56(13) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
S4 C7 H7A 109.4 . . ?
S4 C7 H7B 109.4 . . ?
C6 C7 S4 111.13(13) . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2B O4 0.83(2) 2.11(2) 2.888(2) 155(2) 1_565

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 S2 171.93(10) . . . . ?
S2 C3 C4 S3 8.1(3) . . . . ?
S2 C3 C4 C5 177.36(14) . . . . ?
S3 C4 C5 O6 7.3(3) . . . . ?
S3 C4 C5 C3 -178.18(14) . . . 7_656 ?
S3 C6 C7 S4 158.31(10) . . . . ?
Na1 S1 O3 Na1 -10.0(2) 1_545 . . . ?
Na1 S1 O4 Na2 -116.62(9) 1_545 . . . ?
Na1 S1 C1 C2 -2.02(18) 1_545 . . . ?
Na2 S4 O7 Na2 132.75(12) 7_656 . . 6_565 ?
Na2 S4 O7 Na2 -132.75(12) 6_565 . . 7_656 ?
Na2 S4 O8 Na2 -56.09(12) 7_656 . . 6 ?
Na2 S4 O8 Na2 4.35(15) 6_565 . . 6 ?
Na2 S4 O9 Na1 177.57(8) 6_565 . . 5_666 ?
Na2 S4 O9 Na1 84.92(7) 6_565 . . 6_565 ?
Na2 S4 O9 Na1 68.50(12) 7_656 . . 6_565 ?
Na2 S4 O9 Na1 161.15(4) 7_656 . . 5_666 ?
Na2 S4 C7 C6 17.20(18) 6_565 . . . ?
Na2 S4 C7 C6 95.13(13) 7_656 . . . ?
O3 S1 O4 Na1 115.92(8) . . . 1_545 ?
O3 S1 O4 Na2 -0.70(12) . . . . ?
O3 S1 O5 Na1 -114.62(8) . . . 1_545 ?
O3 S1 C1 C2 178.15(14) . . . . ?
O4 S1 O3 Na1 -73.95(19) . . . . ?
O4 S1 O5 Na1 12.28(9) . . . 1_545 ?
O4 S1 C1 C2 58.31(16) . . . . ?
O5 S1 O3 Na1 52.0(2) . . . . ?
O5 S1 O4 Na1 -11.93(9) . . . 1_545 ?
O5 S1 O4 Na2 -128.54(9) . . . . ?
O5 S1 C1 C2 -59.67(16) . . . . ?
O7 S4 O8 Na2 -41.55(16) . . . 6 ?
O7 S4 O9 Na1 -170.37(8) . . . 5_666 ?
O7 S4 O9 Na1 96.98(9) . . . 6_565 ?
O7 S4 C7 C6 56.38(15) . . . . ?
O8 S4 O7 Na2 -23.99(11) . . . 7_656 ?
O8 S4 O7 Na2 108.76(9) . . . 6_565 ?
O8 S4 O9 Na1 -29.83(11) . . . 6_565 ?
O8 S4 O9 Na1 62.82(10) . . . 5_666 ?
O8 S4 C7 C6 177.56(13) . . . . ?
O9 S4 O7 Na2 -17.37(10) . . . 6_565 ?
O9 S4 O7 Na2 -150.12(8) . . . 7_656 ?
O9 S4 O8 Na2 84.22(15) . . . 6 ?
O9 S4 C7 C6 -62.40(15) . . . . ?
C1 S1 O3 Na1 169.88(16) . . . . ?
C1 S1 O4 Na1 -127.85(8) . . . 1_545 ?
C1 S1 O4 Na2 115.54(10) . . . . ?
C1 S1 O5 Na1 127.80(8) . . . 1_545 ?
C2 S2 C3 C4 -135.92(18) . . . . ?
C2 S2 C3 C5 53.64(17) . . . 7_656 ?
C3 S2 C2 C1 67.11(16) . . . . ?
C3 C4 C5 O6 -162.31(19) . . . . ?
C3 C4 C5 C3 12.2(3) . . . 7_656 ?
C4 S3 C6 C7 73.20(16) . . . . ?
C5 C3 C4 S3 178.27(15) 7_656 . . . ?
C5 C3 C4 C5 -12.4(3) 7_656 . . . ?
C6 S3 C4 C3 -135.18(17) . . . . ?
C6 S3 C4 C5 55.30(17) . . . . ?
C7 S4 O7 Na2 93.66(10) . . . 7_656 ?
C7 S4 O7 Na2 -133.60(9) . . . 6_565 ?
C7 S4 O8 Na2 -158.66(13) . . . 6 ?
C7 S4 O9 Na1 -54.50(10) . . . 5_666 ?
C7 S4 O9 Na1 -147.15(9) . . . 6_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
