# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_mo_dm15515_0m
_database_code_depnum_ccdc_archive 'CCDC 1450139'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_audit_creation_date             2015-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H25 N O S'
_chemical_formula_sum            'C26 H25 N O S'
_chemical_formula_weight         399.53
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.280(7)
_cell_length_b                   11.804(10)
_cell_length_c                   12.324(10)
_cell_angle_alpha                64.811(14)
_cell_angle_beta                 88.065(15)
_cell_angle_gamma                80.753(17)
_cell_volume                     1075.0(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1821
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0476 before and 0.0372 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10942
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.700
_diffrn_reflns_theta_min         1.827
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3435
_reflns_number_total             6542
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1454
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.51129(6) 0.75968(5) 0.47471(4) 0.04965(16) Uani 1 1 d . . . . .
O1 O 0.26661(16) 0.60982(11) 0.48854(10) 0.0457(3) Uani 1 1 d . . . . .
N1 N 0.3442(2) 0.37659(15) 0.70769(14) 0.0469(4) Uani 1 1 d . . . . .
H1 H 0.4186 0.3698 0.6594 0.056 Uiso 1 1 calc R . . . .
C1 C 0.3287(2) 0.87033(18) 0.41669(15) 0.0418(4) Uani 1 1 d . . . . .
C2 C 0.3436(3) 0.9943(2) 0.39030(19) 0.0586(6) Uani 1 1 d . . . . .
H2 H 0.4425 1.0114 0.4086 0.070 Uiso 1 1 calc R . . . .
C3 C 0.2174(3) 1.0927(2) 0.3381(2) 0.0738(7) Uani 1 1 d . . . . .
H3 H 0.2313 1.1757 0.3190 0.089 Uiso 1 1 calc R . . . .
C4 C 0.0706(3) 1.0669(2) 0.3147(2) 0.0737(7) Uani 1 1 d . . . . .
H4 H -0.0173 1.1323 0.2811 0.088 Uiso 1 1 calc R . . . .
C5 C 0.0532(3) 0.9442(2) 0.3408(2) 0.0598(6) Uani 1 1 d . . . . .
H5 H -0.0476 0.9285 0.3243 0.072 Uiso 1 1 calc R . . . .
C6 C 0.1803(2) 0.84231(17) 0.39098(15) 0.0420(4) Uani 1 1 d . . . . .
C7 C 0.1515(2) 0.71275(18) 0.40368(17) 0.0466(5) Uani 1 1 d . . . . .
C8 C -0.0207(3) 0.6879(2) 0.4428(2) 0.0690(6) Uani 1 1 d . . . . .
H8A H -0.0294 0.6021 0.4588 0.103 Uiso 1 1 calc GR . . . .
H8B H -0.0987 0.7453 0.3801 0.103 Uiso 1 1 calc GR . . . .
H8C H -0.0425 0.7006 0.5142 0.103 Uiso 1 1 calc GR . . . .
C9 C 0.1864(3) 0.7032(2) 0.28548(19) 0.0728(7) Uani 1 1 d . . . . .
H9A H 0.2973 0.7147 0.2650 0.109 Uiso 1 1 calc GR . . . .
H9B H 0.1130 0.7677 0.2234 0.109 Uiso 1 1 calc GR . . . .
H9C H 0.1708 0.6212 0.2935 0.109 Uiso 1 1 calc GR . . . .
C10 C 0.2828(2) 0.61160(17) 0.60295(15) 0.0403(4) Uani 1 1 d . . . . .
H10 H 0.2004 0.6795 0.6064 0.048 Uiso 1 1 calc R . . . .
C11 C 0.4535(2) 0.64061(18) 0.61568(16) 0.0418(4) Uani 1 1 d . . . . .
H11 H 0.5310 0.5624 0.6332 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4666(2) 0.67339(19) 0.72058(16) 0.0433(4) Uani 1 1 d . . . . .
C13 C 0.3723(3) 0.7804(2) 0.72219(18) 0.0538(5) Uani 1 1 d . . . . .
H13 H 0.2998 0.8331 0.6581 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3852(3) 0.8096(3) 0.8189(2) 0.0706(7) Uani 1 1 d . . . . .
H14 H 0.3208 0.8816 0.8193 0.085 Uiso 1 1 calc R . . . .
C15 C 0.4916(4) 0.7339(3) 0.9133(2) 0.0807(8) Uani 1 1 d . . . . .
H15 H 0.5001 0.7541 0.9778 0.097 Uiso 1 1 calc R . . . .
C16 C 0.5853(3) 0.6283(3) 0.9125(2) 0.0831(8) Uani 1 1 d . . . . .
H16 H 0.6583 0.5767 0.9766 0.100 Uiso 1 1 calc R . . . .
C17 C 0.5728(3) 0.5969(2) 0.81681(19) 0.0634(6) Uani 1 1 d . . . . .
H17 H 0.6363 0.5240 0.8177 0.076 Uiso 1 1 calc R . . . .
C18 C 0.2547(2) 0.48907(17) 0.70032(16) 0.0405(4) Uani 1 1 d . . . . .
C19 C 0.1523(2) 0.46417(19) 0.79320(17) 0.0455(4) Uani 1 1 d . . . . .
C20 C 0.0374(3) 0.5585(2) 0.8224(2) 0.0746(7) Uani 1 1 d . . . . .
H20A H 0.0953 0.5876 0.8693 0.112 Uiso 1 1 calc GR . . . .
H20B H -0.0510 0.5191 0.8672 0.112 Uiso 1 1 calc GR . . . .
H20C H -0.0056 0.6294 0.7493 0.112 Uiso 1 1 calc GR . . . .
C21 C 0.1757(2) 0.32941(19) 0.86055(17) 0.0473(5) Uani 1 1 d . . . . .
C22 C 0.1057(3) 0.2475(2) 0.96207(19) 0.0664(6) Uani 1 1 d . . . . .
H22 H 0.0266 0.2791 1.0019 0.080 Uiso 1 1 calc R . . . .
C23 C 0.1554(4) 0.1192(2) 1.0023(2) 0.0796(8) Uani 1 1 d . . . . .
H23 H 0.1087 0.0638 1.0697 0.095 Uiso 1 1 calc R . . . .
C24 C 0.2738(4) 0.0707(2) 0.9445(2) 0.0809(8) Uani 1 1 d . . . . .
H24 H 0.3051 -0.0167 0.9742 0.097 Uiso 1 1 calc R . . . .
C25 C 0.3456(3) 0.1476(2) 0.8452(2) 0.0657(6) Uani 1 1 d . . . . .
H25 H 0.4248 0.1143 0.8067 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2960(2) 0.27791(19) 0.80363(16) 0.0472(5) Uani 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 C1 1.774(2) . ?
S1 C11 1.818(2) . ?
O1 C7 1.446(2) . ?
O1 C10 1.430(2) . ?
N1 H1 0.8600 . ?
N1 C18 1.380(2) . ?
N1 C26 1.364(3) . ?
C1 C2 1.383(3) . ?
C1 C6 1.402(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(3) . ?
C6 C7 1.527(3) . ?
C7 C8 1.523(3) . ?
C7 C9 1.523(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.534(3) . ?
C10 C18 1.483(3) . ?
C11 H11 0.9800 . ?
C11 C12 1.511(3) . ?
C12 C13 1.382(3) . ?
C12 C17 1.378(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(3) . ?
C19 C20 1.501(3) . ?
C19 C21 1.430(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.392(3) . ?
C21 C26 1.405(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(3) . ?

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
C1 S1 C11 104.30(9) . . ?
C10 O1 C7 115.31(14) . . ?
C18 N1 H1 125.4 . . ?
C26 N1 H1 125.4 . . ?
C26 N1 C18 109.22(16) . . ?
C2 C1 S1 114.43(16) . . ?
C2 C1 C6 119.94(19) . . ?
C6 C1 S1 125.53(15) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(2) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.7(2) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 125.54(17) . . ?
C5 C6 C1 116.52(19) . . ?
C5 C6 C7 117.73(17) . . ?
O1 C7 C6 112.41(15) . . ?
O1 C7 C8 107.97(17) . . ?
O1 C7 C9 103.62(16) . . ?
C8 C7 C6 112.27(17) . . ?
C9 C7 C6 109.15(17) . . ?
C9 C7 C8 111.11(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 H10 108.7 . . ?
O1 C10 C11 108.75(14) . . ?
O1 C10 C18 110.30(14) . . ?
C11 C10 H10 108.7 . . ?
C18 C10 H10 108.7 . . ?
C18 C10 C11 111.74(15) . . ?
S1 C11 H11 106.8 . . ?
C10 C11 S1 110.81(13) . . ?
C10 C11 H11 106.8 . . ?
C12 C11 S1 113.48(14) . . ?
C12 C11 C10 111.77(14) . . ?
C12 C11 H11 106.8 . . ?
C13 C12 C11 120.75(17) . . ?
C17 C12 C11 120.62(19) . . ?
C17 C12 C13 118.63(19) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.3(2) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N1 C18 C10 120.20(17) . . ?
C19 C18 N1 109.33(17) . . ?
C19 C18 C10 130.45(17) . . ?
C18 C19 C20 127.30(19) . . ?
C18 C19 C21 106.93(17) . . ?
C21 C19 C20 125.77(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C19 134.1(2) . . ?
C22 C21 C26 118.9(2) . . ?
C26 C21 C19 107.02(18) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(2) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.5(2) . . ?
C26 C25 H25 121.3 . . ?
N1 C26 C21 107.48(18) . . ?
N1 C26 C25 130.66(19) . . ?
C25 C26 C21 121.9(2) . . ?

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 176.00(18) . . . . ?
S1 C1 C6 C5 -177.24(15) . . . . ?
S1 C1 C6 C7 -2.6(3) . . . . ?
S1 C11 C12 C13 62.2(2) . . . . ?
S1 C11 C12 C17 -117.95(19) . . . . ?
O1 C10 C11 S1 39.42(17) . . . . ?
O1 C10 C11 C12 167.06(14) . . . . ?
O1 C10 C18 N1 54.4(2) . . . . ?
O1 C10 C18 C19 -127.6(2) . . . . ?
N1 C18 C19 C20 177.8(2) . . . . ?
N1 C18 C19 C21 -1.4(2) . . . . ?
C1 S1 C11 C10 40.09(14) . . . . ?
C1 S1 C11 C12 -86.60(15) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C1 C6 C7 O1 23.6(3) . . . . ?
C1 C6 C7 C8 145.59(19) . . . . ?
C1 C6 C7 C9 -90.8(2) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C2 C1 C6 C7 173.63(17) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 1.4(3) . . . . ?
C4 C5 C6 C7 -173.7(2) . . . . ?
C5 C6 C7 O1 -161.76(17) . . . . ?
C5 C6 C7 C8 -39.8(2) . . . . ?
C5 C6 C7 C9 83.9(2) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 O1 C10 C11 -111.38(17) . . . . ?
C7 O1 C10 C18 125.76(17) . . . . ?
C10 O1 C7 C6 50.5(2) . . . . ?
C10 O1 C7 C8 -73.86(19) . . . . ?
C10 O1 C7 C9 168.23(16) . . . . ?
C10 C11 C12 C13 -64.0(2) . . . . ?
C10 C11 C12 C17 115.9(2) . . . . ?
C10 C18 C19 C20 -0.4(3) . . . . ?
C10 C18 C19 C21 -179.55(16) . . . . ?
C11 S1 C1 C2 125.10(15) . . . . ?
C11 S1 C1 C6 -58.52(17) . . . . ?
C11 C10 C18 N1 -66.7(2) . . . . ?
C11 C10 C18 C19 111.3(2) . . . . ?
C11 C12 C13 C14 179.99(19) . . . . ?
C11 C12 C17 C16 179.4(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C12 C17 C16 -0.7(3) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C12 0.8(4) . . . . ?
C17 C12 C13 C14 0.1(3) . . . . ?
C18 N1 C26 C21 -1.6(2) . . . . ?
C18 N1 C26 C25 177.6(2) . . . . ?
C18 C10 C11 S1 161.41(12) . . . . ?
C18 C10 C11 C12 -71.0(2) . . . . ?
C18 C19 C21 C22 -178.6(2) . . . . ?
C18 C19 C21 C26 0.4(2) . . . . ?
C19 C21 C22 C23 178.3(2) . . . . ?
C19 C21 C26 N1 0.7(2) . . . . ?
C19 C21 C26 C25 -178.59(18) . . . . ?
C20 C19 C21 C22 2.2(4) . . . . ?
C20 C19 C21 C26 -178.8(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C21 C26 N1 179.93(17) . . . . ?
C22 C21 C26 C25 0.6(3) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 N1 -179.5(2) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C26 N1 C18 C10 -179.72(14) . . . . ?
C26 N1 C18 C19 1.9(2) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?

_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_sf20151207_zjj_0m
_database_code_depnum_ccdc_archive 'CCDC 1450141'
_audit_update_record             
;
2016-01-27 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H22 O2 S2, C17 H20 O2 S'
_chemical_formula_sum            'C35 H42 O4 S3'
_chemical_formula_weight         622.86
_chemical_absolute_configuration rmad
_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'
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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   8.5603(3)
_cell_length_b                   22.8130(7)
_cell_length_c                   17.3998(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.2688(17)
_cell_angle_gamma                90
_cell_volume                     3388.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.841
_cell_measurement_theta_min      2.348
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0851 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.8323.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14890
_diffrn_reflns_point_group_measured_fraction_full 0.762
_diffrn_reflns_point_group_measured_fraction_max 0.730
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
scan:
	Number of images: 340
	           Slice: -110.0000 - 60.0000
	     Image width: 0.5000
	        Exp time: 16.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 45.3038
	          2theta: -20.1830
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             2330
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0416
_diffrn_orient_matrix_UB_12      -0.0191
_diffrn_orient_matrix_UB_13      0.0361
_diffrn_orient_matrix_UB_21      0.0301
_diffrn_orient_matrix_UB_22      -0.0492
_diffrn_orient_matrix_UB_23      0.0086
_diffrn_orient_matrix_UB_31      0.0196
_diffrn_orient_matrix_UB_32      0.0176
_diffrn_orient_matrix_UB_33      0.0318
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.486
_reflns_Friedel_fraction_full    0.527
_reflns_Friedel_fraction_max     0.479
_reflns_number_gt                4811
_reflns_number_total             5699
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         0.145
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1511 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5699
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+0.4616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0712
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1), O4(H4A), O3(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.27835(8) -0.40850(3) -0.55329(4) 0.05394(18) Uani 1 1 d . . . . .
S2 S -0.04721(8) -0.38495(3) -0.54243(5) 0.05380(19) Uani 1 1 d . . . . .
O2 O 0.2572(2) -0.35516(8) -0.54205(12) 0.0549(5) Uani 1 1 d . . . . .
H2 H 0.2457 -0.3370 -0.5827 0.082 Uiso 1 1 calc GR . . . .
O1 O -0.5741(2) -0.45402(8) -0.57203(11) 0.0529(5) Uani 1 1 d . . . . .
H1 H -0.6172 -0.4265 -0.5519 0.079 Uiso 1 1 calc GR . . . .
C1 C -0.3193(3) -0.43191(11) -0.45793(16) 0.0460(6) Uani 1 1 d . . . . .
C2 C -0.2345(3) -0.40867(13) -0.39442(17) 0.0569(7) Uani 1 1 d . . . . .
H2A H -0.1570 -0.3810 -0.4015 0.068 Uiso 1 1 calc R . . . .
C3 C -0.2629(4) -0.42576(15) -0.32077(19) 0.0676(9) Uani 1 1 d . . . . .
H3 H -0.2050 -0.4096 -0.2786 0.081 Uiso 1 1 calc R . . . .
C4 C -0.3760(4) -0.46653(16) -0.30973(19) 0.0700(9) Uani 1 1 d . . . . .
H4 H -0.3941 -0.4788 -0.2602 0.084 Uiso 1 1 calc R . . . .
C5 C -0.4631(3) -0.48925(13) -0.37258(19) 0.0585(8) Uani 1 1 d . . . . .
H5 H -0.5407 -0.5166 -0.3643 0.070 Uiso 1 1 calc R . . . .
C6 C -0.4395(3) -0.47295(11) -0.44779(16) 0.0452(6) Uani 1 1 d . . . . .
C7 C -0.5393(3) -0.49905(11) -0.51580(17) 0.0505(7) Uani 1 1 d . . . . .
C8 C -0.6934(3) -0.52493(15) -0.4931(2) 0.0720(9) Uani 1 1 d . . . . .
H8A H -0.7511 -0.4955 -0.4678 0.108 Uiso 1 1 calc GR . . . .
H8B H -0.6723 -0.5574 -0.4588 0.108 Uiso 1 1 calc GR . . . .
H8C H -0.7539 -0.5382 -0.5385 0.108 Uiso 1 1 calc GR . . . .
C9 C -0.4469(4) -0.54568(13) -0.5568(2) 0.0685(9) Uani 1 1 d . . . . .
H9A H -0.5112 -0.5615 -0.5994 0.103 Uiso 1 1 calc GR . . . .
H9B H -0.4167 -0.5766 -0.5213 0.103 Uiso 1 1 calc GR . . . .
H9C H -0.3549 -0.5282 -0.5754 0.103 Uiso 1 1 calc GR . . . .
C10 C -0.0441(3) -0.30949(11) -0.51124(15) 0.0423(6) Uani 1 1 d . . . . .
C11 C -0.1818(3) -0.27705(13) -0.51553(17) 0.0530(7) Uani 1 1 d . . . . .
H11 H -0.2743 -0.2941 -0.5361 0.064 Uiso 1 1 calc R . . . .
C12 C -0.1836(3) -0.22009(13) -0.48988(18) 0.0593(8) Uani 1 1 d . . . . .
H12 H -0.2764 -0.1988 -0.4938 0.071 Uiso 1 1 calc R . . . .
C13 C -0.0497(4) -0.19490(13) -0.45872(19) 0.0648(8) Uani 1 1 d . . . . .
H13 H -0.0512 -0.1569 -0.4394 0.078 Uiso 1 1 calc R . . . .
C14 C 0.0885(3) -0.22618(13) -0.45594(18) 0.0586(8) Uani 1 1 d . . . . .
H14 H 0.1798 -0.2084 -0.4350 0.070 Uiso 1 1 calc R . . . .
C15 C 0.0964(3) -0.28313(11) -0.48316(15) 0.0443(6) Uani 1 1 d . . . . .
C16 C 0.2543(3) -0.31499(13) -0.47852(17) 0.0528(7) Uani 1 1 d . . . . .
C17 C 0.3927(3) -0.27339(17) -0.4825(2) 0.0865(11) Uani 1 1 d . . . . .
H17A H 0.4877 -0.2957 -0.4834 0.130 Uiso 1 1 calc GR . . . .
H17B H 0.3990 -0.2482 -0.4381 0.130 Uiso 1 1 calc GR . . . .
H17C H 0.3787 -0.2500 -0.5284 0.130 Uiso 1 1 calc GR . . . .
C18 C 0.2706(4) -0.35210(17) -0.4059(2) 0.0805(10) Uani 1 1 d . . . . .
H18A H 0.1871 -0.3802 -0.4070 0.121 Uiso 1 1 calc GR . . . .
H18B H 0.2658 -0.3273 -0.3616 0.121 Uiso 1 1 calc GR . . . .
H18C H 0.3694 -0.3722 -0.4032 0.121 Uiso 1 1 calc GR . . . .
S3 S 0.08246(10) -0.61807(4) -0.34519(5) 0.0661(2) Uani 1 1 d . . . . .
O4 O 0.2280(2) -0.68781(9) -0.19493(12) 0.0623(5) Uani 1 1 d . . . . .
H4A H 0.2394 -0.6603 -0.2244 0.093 Uiso 1 1 calc GR . . . .
O3 O 0.2958(3) -0.55268(11) -0.22378(13) 0.0720(6) Uani 1 1 d . . . . .
H3A H 0.3367 -0.5475 -0.1802 0.108 Uiso 1 1 calc GR . . . .
C19 C 0.0705(4) -0.54388(12) -0.30889(17) 0.0599(8) Uani 1 1 d . . . . .
H19A H 0.1281 -0.5180 -0.3408 0.072 Uiso 1 1 calc R . . . .
H19B H -0.0382 -0.5315 -0.3132 0.072 Uiso 1 1 calc R . . . .
C20 C 0.1347(4) -0.53742(12) -0.22574(17) 0.0554(7) Uani 1 1 d . . . . .
H20 H 0.0808 -0.5652 -0.1938 0.067 Uiso 1 1 calc R . . . .
C21 C 0.1066(3) -0.47605(12) -0.19785(16) 0.0522(7) Uani 1 1 d . . . . .
C22 C 0.1927(4) -0.42968(14) -0.2228(2) 0.0705(9) Uani 1 1 d . . . . .
H22 H 0.2703 -0.4364 -0.2564 0.085 Uiso 1 1 calc R . . . .
C23 C 0.1650(5) -0.37381(15) -0.1986(3) 0.0894(12) Uani 1 1 d . . . . .
H23 H 0.2238 -0.3430 -0.2161 0.107 Uiso 1 1 calc R . . . .
C24 C 0.0514(4) -0.36275(16) -0.1487(2) 0.0775(10) Uani 1 1 d . . . . .
H24 H 0.0337 -0.3247 -0.1321 0.093 Uiso 1 1 calc R . . . .
C25 C -0.0347(4) -0.40810(15) -0.1240(2) 0.0687(8) Uani 1 1 d . . . . .
H25 H -0.1122 -0.4011 -0.0904 0.082 Uiso 1 1 calc R . . . .
C26 C -0.0077(3) -0.46446(13) -0.14841(18) 0.0580(7) Uani 1 1 d . . . . .
H26 H -0.0677 -0.4951 -0.1312 0.070 Uiso 1 1 calc R . . . .
C27 C -0.0685(3) -0.65250(12) -0.29538(17) 0.0530(7) Uani 1 1 d . . . . .
C28 C -0.2187(4) -0.62823(14) -0.3060(2) 0.0657(8) Uani 1 1 d . . . . .
H28 H -0.2355 -0.5966 -0.3393 0.079 Uiso 1 1 calc R . . . .
C29 C -0.3414(4) -0.64977(17) -0.2687(2) 0.0754(10) Uani 1 1 d . . . . .
H29 H -0.4394 -0.6320 -0.2749 0.090 Uiso 1 1 calc R . . . .
C30 C -0.3184(4) -0.69766(16) -0.2222(2) 0.0744(9) Uani 1 1 d . . . . .
H30 H -0.4012 -0.7135 -0.1974 0.089 Uiso 1 1 calc R . . . .
C31 C -0.1709(4) -0.72249(14) -0.21228(19) 0.0647(8) Uani 1 1 d . . . . .
H31 H -0.1573 -0.7550 -0.1803 0.078 Uiso 1 1 calc R . . . .
C32 C -0.0418(3) -0.70133(11) -0.24765(16) 0.0500(7) Uani 1 1 d . . . . .
C33 C 0.1198(3) -0.73011(12) -0.23178(17) 0.0572(7) Uani 1 1 d . . . . .
C34 C 0.1193(4) -0.78043(14) -0.1739(2) 0.0750(9) Uani 1 1 d . . . . .
H34A H 0.2244 -0.7943 -0.1626 0.112 Uiso 1 1 calc GR . . . .
H34B H 0.0553 -0.8118 -0.1953 0.112 Uiso 1 1 calc GR . . . .
H34C H 0.0778 -0.7668 -0.1273 0.112 Uiso 1 1 calc GR . . . .
C35 C 0.1851(4) -0.75357(16) -0.3051(2) 0.0775(10) Uani 1 1 d . . . . .
H35A H 0.1889 -0.7224 -0.3421 0.116 Uiso 1 1 calc GR . . . .
H35B H 0.1186 -0.7844 -0.3263 0.116 Uiso 1 1 calc GR . . . .
H35C H 0.2887 -0.7686 -0.2931 0.116 Uiso 1 1 calc GR . . . .


_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 S2 2.0454(9) . ?
S1 C1 1.802(3) . ?
S2 C10 1.804(3) . ?
O2 H2 0.8200 . ?
O2 C16 1.437(3) . ?
O1 H1 0.8200 . ?
O1 C7 1.434(3) . ?
C1 C2 1.382(4) . ?
C1 C6 1.412(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(4) . ?
C6 C7 1.528(4) . ?
C7 C8 1.524(4) . ?
C7 C9 1.533(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.389(3) . ?
C10 C15 1.400(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.358(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(4) . ?
C15 C16 1.532(4) . ?
C16 C17 1.524(4) . ?
C16 C18 1.519(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
S3 C19 1.812(3) . ?
S3 C27 1.790(3) . ?
O4 H4A 0.8200 . ?
O4 C33 1.453(3) . ?
O3 H3A 0.8200 . ?
O3 C20 1.420(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.516(4) . ?
C20 H20 0.9800 . ?
C20 C21 1.507(4) . ?
C21 C22 1.378(4) . ?
C21 C26 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.358(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(4) . ?
C27 C32 1.398(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.367(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.391(4) . ?
C32 C33 1.537(4) . ?
C33 C34 1.528(4) . ?
C33 C35 1.527(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C1 S1 S2 104.25(9) . . ?
C10 S2 S1 105.71(8) . . ?
C16 O2 H2 109.5 . . ?
C7 O1 H1 109.5 . . ?
C2 C1 S1 119.7(2) . . ?
C2 C1 C6 119.9(3) . . ?
C6 C1 S1 120.3(2) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C7 122.2(2) . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C7 120.9(2) . . ?
O1 C7 C6 109.0(2) . . ?
O1 C7 C8 108.3(2) . . ?
O1 C7 C9 105.5(2) . . ?
C6 C7 C9 110.7(2) . . ?
C8 C7 C6 113.3(3) . . ?
C8 C7 C9 109.8(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S2 119.92(19) . . ?
C11 C10 C15 119.6(2) . . ?
C15 C10 S2 120.51(19) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C10 C15 C16 123.1(2) . . ?
C14 C15 C10 117.4(2) . . ?
C14 C15 C16 119.4(2) . . ?
O2 C16 C15 109.1(2) . . ?
O2 C16 C17 107.7(3) . . ?
O2 C16 C18 106.2(2) . . ?
C17 C16 C15 112.9(2) . . ?
C18 C16 C15 109.6(3) . . ?
C18 C16 C17 111.1(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C27 S3 C19 100.33(14) . . ?
C33 O4 H4A 109.5 . . ?
C20 O3 H3A 109.5 . . ?
S3 C19 H19A 108.9 . . ?
S3 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 S3 113.4(2) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
O3 C20 C19 106.4(2) . . ?
O3 C20 H20 109.0 . . ?
O3 C20 C21 113.5(2) . . ?
C19 C20 H20 109.0 . . ?
C21 C20 C19 110.0(2) . . ?
C21 C20 H20 109.0 . . ?
C22 C21 C20 120.7(3) . . ?
C26 C21 C20 121.2(3) . . ?
C26 C21 C22 118.1(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 S3 116.9(2) . . ?
C28 C27 C32 120.1(3) . . ?
C32 C27 S3 123.0(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.4 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.5(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 118.3 . . ?
C30 C31 C32 123.4(3) . . ?
C32 C31 H31 118.3 . . ?
C27 C32 C33 123.5(3) . . ?
C31 C32 C27 116.0(3) . . ?
C31 C32 C33 120.4(3) . . ?
O4 C33 C32 109.3(2) . . ?
O4 C33 C34 103.9(2) . . ?
O4 C33 C35 109.9(3) . . ?
C34 C33 C32 113.1(3) . . ?
C34 C33 C35 107.9(3) . . ?
C35 C33 C32 112.3(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 H2 O4 0.82 2.03 2.829(3) 165.4 2_544
O3 H3A O1 0.82 1.98 2.792(3) 172.1 2_645

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 S2 C10 C11 -13.6(2) . . . . ?
S1 S2 C10 C15 166.90(19) . . . . ?
S1 C1 C2 C3 -179.9(2) . . . . ?
S1 C1 C6 C5 179.4(2) . . . . ?
S1 C1 C6 C7 -0.1(3) . . . . ?
S2 S1 C1 C2 27.9(2) . . . . ?
S2 S1 C1 C6 -153.30(18) . . . . ?
S2 C10 C11 C12 177.9(2) . . . . ?
S2 C10 C15 C14 -176.2(2) . . . . ?
S2 C10 C15 C16 1.3(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C6 C7 O1 -39.6(3) . . . . ?
C1 C6 C7 C8 -160.2(2) . . . . ?
C1 C6 C7 C9 76.0(3) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
C2 C1 C6 C7 178.7(2) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C5 C6 C7 O1 140.9(2) . . . . ?
C5 C6 C7 C8 20.3(4) . . . . ?
C5 C6 C7 C9 -103.5(3) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C10 C15 C16 O2 33.8(3) . . . . ?
C10 C15 C16 C17 153.5(3) . . . . ?
C10 C15 C16 C18 -82.1(3) . . . . ?
C11 C10 C15 C14 4.2(4) . . . . ?
C11 C10 C15 C16 -178.2(3) . . . . ?
C11 C12 C13 C14 2.5(5) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C10 -2.7(4) . . . . ?
C13 C14 C15 C16 179.7(3) . . . . ?
C14 C15 C16 O2 -148.7(3) . . . . ?
C14 C15 C16 C17 -29.0(4) . . . . ?
C14 C15 C16 C18 95.4(3) . . . . ?
C15 C10 C11 C12 -2.5(4) . . . . ?
S3 C19 C20 O3 62.0(3) . . . . ?
S3 C19 C20 C21 -174.7(2) . . . . ?
S3 C27 C28 C29 -177.7(3) . . . . ?
S3 C27 C32 C31 179.2(2) . . . . ?
S3 C27 C32 C33 1.0(4) . . . . ?
O3 C20 C21 C22 46.0(4) . . . . ?
O3 C20 C21 C26 -135.6(3) . . . . ?
C19 S3 C27 C28 56.8(2) . . . . ?
C19 S3 C27 C32 -123.1(2) . . . . ?
C19 C20 C21 C22 -73.0(4) . . . . ?
C19 C20 C21 C26 105.4(3) . . . . ?
C20 C21 C22 C23 178.7(3) . . . . ?
C20 C21 C26 C25 -179.0(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C21 C26 C25 -0.5(5) . . . . ?
C22 C23 C24 C25 -0.5(6) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
C27 S3 C19 C20 72.8(2) . . . . ?
C27 C28 C29 C30 -2.6(5) . . . . ?
C27 C32 C33 O4 61.2(3) . . . . ?
C27 C32 C33 C34 176.5(3) . . . . ?
C27 C32 C33 C35 -61.1(4) . . . . ?
C28 C27 C32 C31 -0.7(4) . . . . ?
C28 C27 C32 C33 -179.0(3) . . . . ?
C28 C29 C30 C31 1.6(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C27 -0.2(4) . . . . ?
C30 C31 C32 C33 178.0(3) . . . . ?
C31 C32 C33 O4 -117.0(3) . . . . ?
C31 C32 C33 C34 -1.7(4) . . . . ?
C31 C32 C33 C35 120.8(3) . . . . ?
C32 C27 C28 C29 2.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
