# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_e4418
_database_code_depnum_ccdc_archive 'CCDC 1856450'
_audit_update_record             
;
2018-07-17 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H18 O4 S'
_chemical_formula_sum            'C17 H18 O4 S'
_chemical_formula_weight         318.37

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'
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'

_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                   5.6186(2)
_cell_length_b                   28.3140(12)
_cell_length_c                   9.5145(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.382(3)
_cell_angle_gamma                90
_cell_volume                     1512.31(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7781
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      32.96

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.230
_shelx_estimated_absorpt_T_min   0.885
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8529
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            32743
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.260
_diffrn_reflns_theta_max         33.335
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5861
_reflns_number_gt                4683
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.6129P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5861
_refine_ls_number_parameters     286
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_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
S1 S 0.79036(5) 0.60444(2) 0.46177(3) 0.01499(7) Uani 1 1 d . . . . .
O2 O 0.92357(16) 0.64036(3) 0.56849(9) 0.01811(17) Uani 1 1 d . . . . .
O3 O 0.96831(16) 0.57696(3) 0.39723(9) 0.02183(18) Uani 1 1 d . . . . .
O4 O 0.62577(16) 0.63079(3) 0.37441(9) 0.02136(18) Uani 1 1 d . . . . .
O1 O 0.6170(3) 0.70196(6) 0.6560(2) 0.0228(3) Uani 0.819(3) 1 d D . P A 1
C1 C 0.7857(4) 0.71936(7) 0.5946(2) 0.0158(3) Uani 0.819(3) 1 d D . P A 1
C2 C 0.9548(13) 0.68774(16) 0.5281(10) 0.0147(7) Uani 0.819(3) 1 d D . P A 1
C3 C 1.1371(6) 0.69711(9) 0.4442(4) 0.0175(5) Uani 0.819(3) 1 d D . P A 1
H3 H 1.225527 0.670361 0.416206 0.021 Uiso 0.819(3) 1 calc R U P A 1
C4 C 1.2162(3) 0.74144(7) 0.39151(19) 0.0187(3) Uani 0.819(3) 1 d D . P A 1
H4 H 1.336518 0.739913 0.324376 0.022 Uiso 0.819(3) 1 calc R U P A 1
C5 C 1.1420(3) 0.78505(6) 0.42487(16) 0.0170(3) Uani 0.819(3) 1 d D . P A 1
H5 H 1.215361 0.810228 0.376843 0.020 Uiso 0.819(3) 1 calc R U P A 1
C6 C 0.9673(3) 0.79887(5) 0.52301(17) 0.0147(3) Uani 0.819(3) 1 d D . P A 1
C7 C 0.8193(3) 0.77015(5) 0.59292(19) 0.0157(3) Uani 0.819(3) 1 d D . P A 1
H7 H 0.716964 0.786644 0.652972 0.019 Uiso 0.819(3) 1 calc R U P A 1
C8 C 0.9389(3) 0.85182(5) 0.54470(14) 0.0170(3) Uani 0.819(3) 1 d D . P A 1
H8 H 0.831493 0.856619 0.624690 0.020 Uiso 0.819(3) 1 calc R U P A 1
C9 C 0.8177(3) 0.87348(6) 0.41301(19) 0.0198(3) Uani 0.819(3) 1 d D . P A 1
H9A H 0.917210 0.868306 0.332237 0.030 Uiso 0.819(3) 1 calc R U P A 1
H9B H 0.796211 0.907470 0.427302 0.030 Uiso 0.819(3) 1 calc R U P A 1
H9C H 0.662009 0.858559 0.395092 0.030 Uiso 0.819(3) 1 calc R U P A 1
C10 C 1.1754(6) 0.87663(13) 0.5819(4) 0.0225(6) Uani 0.819(3) 1 d D . P A 1
H10A H 1.277192 0.875577 0.500816 0.034 Uiso 0.819(3) 1 calc R U P A 1
H10B H 1.255503 0.860585 0.661953 0.034 Uiso 0.819(3) 1 calc R U P A 1
H10C H 1.144720 0.909594 0.606810 0.034 Uiso 0.819(3) 1 calc R U P A 1
O1' O 0.6458(19) 0.7109(3) 0.6374(12) 0.0228(3) Uani 0.181(3) 1 d D . P A 2
C1' C 0.815(3) 0.7213(4) 0.5669(13) 0.0158(3) Uani 0.181(3) 1 d D . P A 2
C2' C 0.981(6) 0.6861(8) 0.518(5) 0.017(3) Uani 0.181(3) 1 d D . P A 2
C3' C 1.166(2) 0.6864(4) 0.4355(18) 0.0113(18) Uani 0.181(3) 1 d D . P A 2
H3' H 1.233093 0.656602 0.413755 0.014 Uiso 0.181(3) 1 calc R U P A 2
C4' C 1.2737(15) 0.7267(3) 0.3767(9) 0.0179(14) Uani 0.181(3) 1 d D . P A 2
H4' H 1.405350 0.720682 0.319824 0.021 Uiso 0.181(3) 1 calc R U P A 2
C5' C 1.2153(13) 0.7712(2) 0.3904(8) 0.0158(13) Uani 0.181(3) 1 d D . P A 2
H5' H 1.315952 0.792572 0.343798 0.019 Uiso 0.181(3) 1 calc R U P A 2
C6' C 1.0291(11) 0.79327(18) 0.4621(7) 0.0103(11) Uani 0.181(3) 1 d D . P A 2
C7' C 0.8635(13) 0.7721(2) 0.5370(9) 0.0195(15) Uani 0.181(3) 1 d D . P A 2
H7' H 0.756602 0.793341 0.578960 0.023 Uiso 0.181(3) 1 calc R U P A 2
C8' C 1.0261(13) 0.8470(2) 0.4525(7) 0.0200(14) Uani 0.181(3) 1 d D . P A 2
H8' H 1.101299 0.855898 0.362805 0.024 Uiso 0.181(3) 1 calc R U P A 2
C9' C 0.7830(17) 0.8680(3) 0.4485(10) 0.0198(3) Uani 0.181(3) 1 d D . P A 2
H9'1 H 0.682041 0.851622 0.377593 0.030 Uiso 0.181(3) 1 calc R U P A 2
H9'2 H 0.792670 0.901567 0.424348 0.030 Uiso 0.181(3) 1 calc R U P A 2
H9'3 H 0.714318 0.864604 0.540976 0.030 Uiso 0.181(3) 1 calc R U P A 2
C10' C 1.184(4) 0.8669(6) 0.573(2) 0.035(4) Uani 0.181(3) 1 d D . P A 2
H10D H 1.208003 0.900773 0.559009 0.053 Uiso 0.181(3) 1 calc R U P A 2
H10E H 1.338237 0.850717 0.576256 0.053 Uiso 0.181(3) 1 calc R U P A 2
H10F H 1.106343 0.861829 0.662636 0.053 Uiso 0.181(3) 1 calc R U P A 2
C11 C 0.6431(2) 0.56966(4) 0.58211(11) 0.01409(19) Uani 1 1 d . . . . .
C12 C 0.4391(2) 0.58732(4) 0.64099(12) 0.0170(2) Uani 1 1 d . . . . .
H12 H 0.383064 0.618175 0.618511 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3194(2) 0.55893(4) 0.73315(12) 0.0179(2) Uani 1 1 d . . . . .
H13 H 0.179462 0.570549 0.773898 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4001(2) 0.51362(4) 0.76744(12) 0.0165(2) Uani 1 1 d . . . . .
C15 C 0.6042(2) 0.49695(4) 0.70640(13) 0.0188(2) Uani 1 1 d . . . . .
H15 H 0.660285 0.466062 0.728342 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7271(2) 0.52478(4) 0.61391(12) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.867003 0.513209 0.572939 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2677(2) 0.48367(5) 0.86817(13) 0.0233(2) Uani 1 1 d . . . . .
H17A H 0.269026 0.499155 0.960321 0.035 Uiso 1 1 calc R U . . .
H17B H 0.344834 0.452721 0.877353 0.035 Uiso 1 1 calc R U . . .
H17C H 0.102765 0.479582 0.832648 0.035 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
S1 O3 1.4259(9) . ?
S1 O4 1.4279(9) . ?
S1 O2 1.6007(9) . ?
S1 C11 1.7446(11) . ?
O2 C2 1.408(4) . ?
O2 C2' 1.42(2) . ?
O1 C1 1.2363(19) . ?
C1 C7 1.451(2) . ?
C1 C2 1.468(3) . ?
C2 C3 1.351(3) . ?
C3 C4 1.429(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.437(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.357(2) . ?
C6 C8 1.5226(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.529(2) . ?
C8 C10 1.531(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O1' C1' 1.223(10) . ?
C1' C2' 1.455(14) . ?
C1' C7' 1.492(11) . ?
C2' C3' 1.327(13) . ?
C3' C4' 1.418(11) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.309(9) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.418(9) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.337(9) . ?
C6' C8' 1.525(7) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.488(11) . ?
C8' C10' 1.530(14) . ?
C8' H8' 1.0000 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C16 1.3847(15) . ?
C11 C12 1.3897(15) . ?
C12 C13 1.3843(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.3946(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3894(16) . ?
C14 C17 1.4999(16) . ?
C15 C16 1.3867(16) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O3 S1 O4 118.90(6) . . ?
O3 S1 O2 107.59(5) . . ?
O4 S1 O2 108.17(5) . . ?
O3 S1 C11 109.55(5) . . ?
O4 S1 C11 111.33(5) . . ?
O2 S1 C11 99.45(5) . . ?
C2 O2 S1 119.5(5) . . ?
C2' O2 S1 118(2) . . ?
O1 C1 C7 120.20(18) . . ?
O1 C1 C2 118.9(2) . . ?
C7 C1 C2 120.9(2) . . ?
C3 C2 O2 117.0(3) . . ?
C3 C2 C1 130.9(3) . . ?
O2 C2 C1 111.9(2) . . ?
C2 C3 C4 129.4(3) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
C5 C4 C3 128.25(17) . . ?
C5 C4 H4 115.9 . . ?
C3 C4 H4 115.9 . . ?
C4 C5 C6 129.05(14) . . ?
C4 C5 H5 115.5 . . ?
C6 C5 H5 115.5 . . ?
C7 C6 C5 127.19(13) . . ?
C7 C6 C8 117.00(14) . . ?
C5 C6 C8 115.74(12) . . ?
C6 C7 C1 133.02(15) . . ?
C6 C7 H7 113.5 . . ?
C1 C7 H7 113.5 . . ?
C6 C8 C9 109.23(12) . . ?
C6 C8 C10 112.85(18) . . ?
C9 C8 C10 110.98(19) . . ?
C6 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1' C1' C2' 122.3(12) . . ?
O1' C1' C7' 119.3(10) . . ?
C2' C1' C7' 118.3(11) . . ?
C3' C2' O2 113.6(12) . . ?
C3' C2' C1' 135.5(16) . . ?
O2 C2' C1' 110.9(11) . . ?
C2' C3' C4' 126.5(12) . . ?
C2' C3' H3' 116.8 . . ?
C4' C3' H3' 116.8 . . ?
C5' C4' C3' 128.5(8) . . ?
C5' C4' H4' 115.7 . . ?
C3' C4' H4' 115.7 . . ?
C4' C5' C6' 131.6(6) . . ?
C4' C5' H5' 114.2 . . ?
C6' C5' H5' 114.2 . . ?
C7' C6' C5' 127.1(6) . . ?
C7' C6' C8' 118.2(6) . . ?
C5' C6' C8' 114.7(5) . . ?
C6' C7' C1' 132.0(7) . . ?
C6' C7' H7' 114.0 . . ?
C1' C7' H7' 114.0 . . ?
C9' C8' C6' 114.1(6) . . ?
C9' C8' C10' 112.0(10) . . ?
C6' C8' C10' 108.5(9) . . ?
C9' C8' H8' 107.3 . . ?
C6' C8' H8' 107.3 . . ?
C10' C8' H8' 107.3 . . ?
C8' C9' H9'1 109.5 . . ?
C8' C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C8' C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C8' C10' H10D 109.5 . . ?
C8' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C8' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16 C11 C12 121.43(10) . . ?
C16 C11 S1 119.67(8) . . ?
C12 C11 S1 118.88(8) . . ?
C13 C12 C11 118.48(10) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 121.38(10) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.71(10) . . ?
C15 C14 C17 120.99(11) . . ?
C13 C14 C17 120.30(11) . . ?
C16 C15 C14 120.92(10) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C11 C16 C15 119.07(10) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
O3 S1 O2 C2 100.84(19) . . . . ?
O4 S1 O2 C2 -28.77(19) . . . . ?
C11 S1 O2 C2 -145.04(19) . . . . ?
O3 S1 O2 C2' 92.4(9) . . . . ?
O4 S1 O2 C2' -37.2(9) . . . . ?
C11 S1 O2 C2' -153.5(9) . . . . ?
S1 O2 C2 C3 -80.5(8) . . . . ?
S1 O2 C2 C1 103.1(6) . . . . ?
O1 C1 C2 C3 172.6(8) . . . . ?
C7 C1 C2 C3 -9.5(13) . . . . ?
O1 C1 C2 O2 -11.6(9) . . . . ?
C7 C1 C2 O2 166.3(4) . . . . ?
O2 C2 C3 C4 -177.5(5) . . . . ?
C1 C2 C3 C4 -1.9(15) . . . . ?
C2 C3 C4 C5 7.4(8) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C7 -7.8(3) . . . . ?
C4 C5 C6 C8 175.29(17) . . . . ?
C5 C6 C7 C1 0.1(3) . . . . ?
C8 C6 C7 C1 176.9(2) . . . . ?
O1 C1 C7 C6 -171.4(2) . . . . ?
C2 C1 C7 C6 10.8(6) . . . . ?
C7 C6 C8 C9 -105.97(16) . . . . ?
C5 C6 C8 C9 71.26(17) . . . . ?
C7 C6 C8 C10 130.1(2) . . . . ?
C5 C6 C8 C10 -52.7(2) . . . . ?
S1 O2 C2' C3' -76(4) . . . . ?
S1 O2 C2' C1' 103(3) . . . . ?
O1' C1' C2' C3' 175(5) . . . . ?
C7' C1' C2' C3' -9(7) . . . . ?
O1' C1' C2' O2 -3(5) . . . . ?
C7' C1' C2' O2 174(2) . . . . ?
O2 C2' C3' C4' -176(2) . . . . ?
C1' C2' C3' C4' 6(8) . . . . ?
C2' C3' C4' C5' 0(4) . . . . ?
C3' C4' C5' C6' -2.0(17) . . . . ?
C4' C5' C6' C7' 0.6(13) . . . . ?
C4' C5' C6' C8' 179.5(8) . . . . ?
C5' C6' C7' C1' -1.6(15) . . . . ?
C8' C6' C7' C1' 179.6(10) . . . . ?
O1' C1' C7' C6' -178.4(11) . . . . ?
C2' C1' C7' C6' 5(3) . . . . ?
C7' C6' C8' C9' -35.0(9) . . . . ?
C5' C6' C8' C9' 146.0(7) . . . . ?
C7' C6' C8' C10' 90.6(13) . . . . ?
C5' C6' C8' C10' -88.4(12) . . . . ?
O3 S1 C11 C16 7.92(12) . . . . ?
O4 S1 C11 C16 141.48(10) . . . . ?
O2 S1 C11 C16 -104.67(10) . . . . ?
O3 S1 C11 C12 -170.24(9) . . . . ?
O4 S1 C11 C12 -36.68(11) . . . . ?
O2 S1 C11 C12 77.16(10) . . . . ?
C16 C11 C12 C13 -0.04(18) . . . . ?
S1 C11 C12 C13 178.09(9) . . . . ?
C11 C12 C13 C14 0.19(18) . . . . ?
C12 C13 C14 C15 -0.40(18) . . . . ?
C12 C13 C14 C17 179.69(11) . . . . ?
C13 C14 C15 C16 0.46(18) . . . . ?
C17 C14 C15 C16 -179.63(11) . . . . ?
C12 C11 C16 C15 0.10(18) . . . . ?
S1 C11 C16 C15 -178.02(9) . . . . ?
C14 C15 C16 C11 -0.32(19) . . . . ?

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
C3 H3 O4 0.95 2.56 3.414(3) 150.0 1_655
C3' H3' O4 0.95 2.37 3.100(10) 133.5 1_655

_refine_diff_density_max         0.511
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.061

