# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
# 
#######################################################################

data_m20180117a
_database_code_depnum_ccdc_archive 'CCDC 1827723'
_audit_update_record             
;
2018-03-06 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_audit_creation_date             2018-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C19 H15 N O3 S'
_chemical_formula_sum            'C19 H15 N O3 S'
_chemical_formula_weight         337.38
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.5290(4)
_cell_length_b                   10.1840(2)
_cell_length_c                   18.2727(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.753(2)
_cell_angle_gamma                90
_cell_volume                     3214.79(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11241
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.8060
_cell_measurement_theta_min      3.5360
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32252
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         3.527
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   0.50    8.00    --  -30.00  45.00   0.00  360
  2  ω   -120.00  60.00   0.50    8.00    --  -30.00  45.00  90.00  360
  3  ω   -120.00  60.00   0.50    8.00    --  -30.00  45.00 180.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0404697000
_diffrn_orient_matrix_UB_12      0.0091663000
_diffrn_orient_matrix_UB_13      0.0105725000
_diffrn_orient_matrix_UB_21      -0.0027418000
_diffrn_orient_matrix_UB_22      -0.0174611000
_diffrn_orient_matrix_UB_23      0.0370288000
_diffrn_orient_matrix_UB_31      0.0063107000
_diffrn_orient_matrix_UB_32      -0.0668264000
_diffrn_orient_matrix_UB_33      -0.0082423000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6071
_reflns_number_total             7652
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7652
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.044
_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)+(0.0546P)²+0.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C38(H38A,H38B,H38C)
;
_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 0.24979(2) 0.79085(4) 0.18497(2) 0.04770(11) Uani 1 1 d . . . . .
S2 S 0.72921(2) 0.16041(4) 0.19216(2) 0.05117(12) Uani 1 1 d . . . . .
O1 O 0.24397(7) 0.82863(14) 0.25861(6) 0.0642(3) Uani 1 1 d . . . . .
O2 O 0.22154(7) 0.66649(11) 0.15694(7) 0.0650(3) Uani 1 1 d . . . . .
O3 O 0.10990(8) 1.21011(12) -0.01112(7) 0.0689(4) Uani 1 1 d . . . . .
O4 O 0.67966(7) 0.26831(12) 0.16832(8) 0.0673(3) Uani 1 1 d . . . . .
O5 O 0.72975(8) 0.10378(14) 0.26322(6) 0.0671(3) Uani 1 1 d . . . . .
O6 O 0.66895(8) -0.26557(12) -0.02482(7) 0.0654(3) Uani 1 1 d . . . . .
N1 N 0.34372(7) 0.79160(12) 0.18081(7) 0.0468(3) Uani 1 1 d . . . . .
N2 N 0.81908(8) 0.21378(13) 0.19229(7) 0.0502(3) Uani 1 1 d . . . . .
C1 C 0.37595(8) 0.73296(14) 0.12205(9) 0.0468(3) Uani 1 1 d . . . . .
C2 C 0.34893(10) 0.63067(16) 0.07509(10) 0.0586(4) Uani 1 1 d . . . . .
H2 H 0.301412 0.587981 0.078263 0.070 Uiso 1 1 calc R . . . .
C3 C 0.39367(12) 0.59278(18) 0.02328(11) 0.0694(5) Uani 1 1 d . . . . .
H3 H 0.376088 0.523638 -0.010262 0.083 Uiso 1 1 calc R . . . .
C4 C 0.46310(13) 0.6530(2) 0.01924(12) 0.0757(6) Uani 1 1 d . . . . .
H4 H 0.492369 0.625299 -0.017219 0.091 Uiso 1 1 calc R . . . .
C5 C 0.49055(11) 0.7521(2) 0.06686(12) 0.0687(5) Uani 1 1 d . . . . .
H5 H 0.538889 0.792469 0.064297 0.082 Uiso 1 1 calc R . . . .
C6 C 0.44648(9) 0.79279(15) 0.11916(9) 0.0517(4) Uani 1 1 d . . . . .
C7 C 0.45859(9) 0.89345(16) 0.17558(9) 0.0526(4) Uani 1 1 d . . . . .
C8 C 0.51832(11) 0.9821(2) 0.19688(12) 0.0731(5) Uani 1 1 d . . . . .
H8 H 0.562631 0.982139 0.173291 0.088 Uiso 1 1 calc R . . . .
C9 C 0.51227(12) 1.0698(2) 0.25261(14) 0.0856(6) Uani 1 1 d . . . . .
H9 H 0.552533 1.131634 0.267405 0.103 Uiso 1 1 calc R . . . .
C10 C 0.44847(12) 1.0692(2) 0.28725(12) 0.0778(6) Uani 1 1 d . . . . .
H10 H 0.445212 1.131866 0.325085 0.093 Uiso 1 1 calc R . . . .
C11 C 0.38923(10) 0.98031(19) 0.26870(10) 0.0613(4) Uani 1 1 d . . . . .
H11 H 0.346079 0.978992 0.293905 0.074 Uiso 1 1 calc R . . . .
C12 C 0.39496(8) 0.89293(15) 0.21188(9) 0.0478(3) Uani 1 1 d . . . . .
C13 C 0.20790(7) 0.91274(14) 0.12467(8) 0.0406(3) Uani 1 1 d . . . . .
C14 C 0.21277(8) 1.04280(15) 0.14755(8) 0.0456(3) Uani 1 1 d . . . . .
H14 H 0.238766 1.064752 0.195931 0.055 Uiso 1 1 calc R . . . .
C15 C 0.18020(9) 1.13917(15) 0.10052(8) 0.0496(3) Uani 1 1 d . . . . .
H15 H 0.184378 1.228382 0.115870 0.059 Uiso 1 1 calc R . . . .
C16 C 0.14090(9) 1.10710(15) 0.03015(8) 0.0485(3) Uani 1 1 d . . . . .
C17 C 0.13538(9) 0.97731(16) 0.00736(8) 0.0526(4) Uani 1 1 d . . . . .
H17 H 0.108132 0.955189 -0.040510 0.063 Uiso 1 1 calc R . . . .
C18 C 0.16962(9) 0.88022(15) 0.05445(8) 0.0490(3) Uani 1 1 d . . . . .
H18 H 0.166917 0.791194 0.038694 0.059 Uiso 1 1 calc R . . . .
C19 C 0.06683(14) 1.1835(2) -0.08314(12) 0.0878(7) Uani 1 1 d . . . . .
H19A H 0.099660 1.136312 -0.112732 0.132 Uiso 1 1 calc GR . . . .
H19B H 0.049621 1.266448 -0.107757 0.132 Uiso 1 1 calc GR . . . .
H19C H 0.021632 1.129594 -0.078355 0.132 Uiso 1 1 calc GR . . . .
C20 C 0.88485(9) 0.13283(16) 0.21732(8) 0.0493(3) Uani 1 1 d . . . . .
C21 C 0.89472(11) 0.03422(19) 0.26995(10) 0.0641(5) Uani 1 1 d . . . . .
H21 H 0.854040 0.009969 0.295607 0.077 Uiso 1 1 calc R . . . .
C22 C 0.96550(12) -0.0278(2) 0.28401(11) 0.0747(5) Uani 1 1 d . . . . .
H22 H 0.973334 -0.096835 0.319445 0.090 Uiso 1 1 calc R . . . .
C23 C 1.02516(12) 0.0079(2) 0.24793(12) 0.0771(6) Uani 1 1 d . . . . .
H23 H 1.073418 -0.036516 0.258818 0.093 Uiso 1 1 calc R . . . .
C24 C 1.01549(10) 0.1073(2) 0.19623(11) 0.0671(5) Uani 1 1 d . . . . .
H24 H 1.056949 0.132678 0.171871 0.081 Uiso 1 1 calc R . . . .
C25 C 0.94451(9) 0.17001(16) 0.18016(9) 0.0512(4) Uani 1 1 d . . . . .
C26 C 0.91568(9) 0.27474(15) 0.12940(9) 0.0503(4) Uani 1 1 d . . . . .
C27 C 0.94974(11) 0.34795(19) 0.07930(10) 0.0650(5) Uani 1 1 d . . . . .
H27 H 1.001673 0.331626 0.073276 0.078 Uiso 1 1 calc R . . . .
C28 C 0.90706(13) 0.44398(19) 0.03880(11) 0.0719(5) Uani 1 1 d . . . . .
H28 H 0.929485 0.493707 0.003905 0.086 Uiso 1 1 calc R . . . .
C29 C 0.83196(13) 0.46951(18) 0.04799(11) 0.0680(5) Uani 1 1 d . . . . .
H29 H 0.803912 0.537696 0.019860 0.082 Uiso 1 1 calc R . . . .
C30 C 0.79665(11) 0.39814(17) 0.09717(10) 0.0597(4) Uani 1 1 d . . . . .
H30 H 0.744980 0.416091 0.103468 0.072 Uiso 1 1 calc R . . . .
C31 C 0.83937(9) 0.29959(14) 0.13686(8) 0.0479(3) Uani 1 1 d . . . . .
C32 C 0.71230(8) 0.03646(14) 0.12549(8) 0.0430(3) Uani 1 1 d . . . . .
C33 C 0.67547(9) 0.06492(15) 0.05425(8) 0.0497(3) Uani 1 1 d . . . . .
H33 H 0.660670 0.152662 0.041088 0.060 Uiso 1 1 calc R . . . .
C34 C 0.66018(9) -0.03398(16) 0.00227(8) 0.0511(4) Uani 1 1 d . . . . .
H34 H 0.634678 -0.014575 -0.046645 0.061 Uiso 1 1 calc R . . . .
C35 C 0.68201(9) -0.16102(15) 0.02152(8) 0.0471(3) Uani 1 1 d . . . . .
C36 C 0.71921(10) -0.18944(16) 0.09300(9) 0.0537(4) Uani 1 1 d . . . . .
H36 H 0.734447 -0.277046 0.106024 0.064 Uiso 1 1 calc R . . . .
C37 C 0.73398(9) -0.09154(15) 0.14474(8) 0.0506(4) Uani 1 1 d . . . . .
H37 H 0.759048 -0.111233 0.193764 0.061 Uiso 1 1 calc R . . . .
C38 C 0.62511(13) -0.2461(2) -0.09708(10) 0.0753(6) Uani 1 1 d . . . . .
H38A H 0.574005 -0.210977 -0.092768 0.113 Uiso 1 1 calc GR . . . .
H38B H 0.619007 -0.330059 -0.123605 0.113 Uiso 1 1 calc GR . . . .
H38C H 0.652164 -0.183770 -0.124563 0.113 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 O1 1.4199(13) . ?
S1 O2 1.4233(13) . ?
S1 N1 1.6610(12) . ?
S1 C13 1.7377(14) . ?
S2 O4 1.4224(13) . ?
S2 O5 1.4194(13) . ?
S2 N2 1.6660(13) . ?
S2 C32 1.7444(15) . ?
O3 C16 1.3512(18) . ?
O3 C19 1.428(2) . ?
O6 C35 1.3556(18) . ?
O6 C38 1.425(2) . ?
N1 C1 1.426(2) . ?
N1 C12 1.4217(19) . ?
N2 C20 1.428(2) . ?
N2 C31 1.4277(19) . ?
C1 C2 1.381(2) . ?
C1 C6 1.387(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C6 C7 1.444(2) . ?
C7 C8 1.388(2) . ?
C7 C12 1.391(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(2) . ?
C13 C14 1.387(2) . ?
C13 C18 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 C17 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.381(2) . ?
C20 C25 1.392(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(2) . ?
C25 C26 1.447(2) . ?
C26 C27 1.391(2) . ?
C26 C31 1.391(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(2) . ?
C32 C33 1.382(2) . ?
C32 C37 1.386(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(2) . ?
C35 C36 1.388(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.368(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
O1 S1 O2 120.38(8) . . ?
O1 S1 N1 105.84(7) . . ?
O1 S1 C13 108.47(7) . . ?
O2 S1 N1 105.95(7) . . ?
O2 S1 C13 108.88(7) . . ?
N1 S1 C13 106.47(6) . . ?
O4 S2 N2 106.06(7) . . ?
O4 S2 C32 108.81(8) . . ?
O5 S2 O4 120.20(8) . . ?
O5 S2 N2 105.75(7) . . ?
O5 S2 C32 108.60(7) . . ?
N2 S2 C32 106.61(7) . . ?
C16 O3 C19 117.85(15) . . ?
C35 O6 C38 118.49(14) . . ?
C1 N1 S1 123.68(10) . . ?
C12 N1 S1 123.31(10) . . ?
C12 N1 C1 107.49(12) . . ?
C20 N2 S2 121.61(11) . . ?
C31 N2 S2 123.22(11) . . ?
C31 N2 C20 107.21(13) . . ?
C2 C1 N1 130.21(15) . . ?
C2 C1 C6 121.44(15) . . ?
C6 C1 N1 108.30(13) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.47(17) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.45(18) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.97(18) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.79(18) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 119.86(16) . . ?
C1 C6 C7 107.99(14) . . ?
C5 C6 C7 132.14(16) . . ?
C8 C7 C6 132.47(16) . . ?
C8 C7 C12 119.77(17) . . ?
C12 C7 C6 107.76(14) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.84(19) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.62(19) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.92(19) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 121.3 . . ?
C10 C11 C12 117.39(18) . . ?
C12 C11 H11 121.3 . . ?
C7 C12 N1 108.40(14) . . ?
C11 C12 N1 130.17(15) . . ?
C11 C12 C7 121.42(15) . . ?
C14 C13 S1 119.54(11) . . ?
C18 C13 S1 120.23(11) . . ?
C18 C13 C14 120.23(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.94(13) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.15(14) . . ?
C16 C15 H15 119.9 . . ?
O3 C16 C15 115.03(14) . . ?
O3 C16 C17 124.92(14) . . ?
C17 C16 C15 120.05(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.73(14) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.88(14) . . ?
C17 C18 H18 120.1 . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 129.94(15) . . ?
C21 C20 C25 121.44(16) . . ?
C25 C20 N2 108.61(14) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 C20 117.77(18) . . ?
C22 C21 H21 121.1 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.56(19) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.53(19) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.13(18) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C26 107.66(14) . . ?
C24 C25 C20 119.55(16) . . ?
C24 C25 C26 132.78(16) . . ?
C27 C26 C25 132.42(16) . . ?
C31 C26 C25 107.97(14) . . ?
C31 C26 C27 119.61(16) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.83(18) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.92(17) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.46(18) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.45(18) . . ?
C31 C30 H30 121.3 . . ?
C26 C31 N2 108.52(14) . . ?
C30 C31 N2 129.71(15) . . ?
C30 C31 C26 121.69(15) . . ?
C33 C32 S2 120.19(12) . . ?
C33 C32 C37 120.02(14) . . ?
C37 C32 S2 119.76(11) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.05(14) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.78(14) . . ?
C35 C34 H34 120.1 . . ?
O6 C35 C34 124.60(14) . . ?
O6 C35 C36 115.26(14) . . ?
C34 C35 C36 120.13(14) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.14(14) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.88(14) . . ?
C36 C37 H37 120.1 . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
S1 N1 C1 C2 -26.0(2) . . . . ?
S1 N1 C1 C6 156.82(11) . . . . ?
S1 N1 C12 C7 -156.93(11) . . . . ?
S1 N1 C12 C11 23.8(2) . . . . ?
S1 C13 C14 C15 179.85(12) . . . . ?
S1 C13 C18 C17 178.91(12) . . . . ?
S2 N2 C20 C21 -30.0(2) . . . . ?
S2 N2 C20 C25 151.43(11) . . . . ?
S2 N2 C31 C26 -150.66(11) . . . . ?
S2 N2 C31 C30 32.6(2) . . . . ?
S2 C32 C33 C34 -178.12(12) . . . . ?
S2 C32 C37 C36 178.53(13) . . . . ?
O1 S1 N1 C1 166.02(12) . . . . ?
O1 S1 N1 C12 -43.50(13) . . . . ?
O1 S1 C13 C14 33.26(13) . . . . ?
O1 S1 C13 C18 -146.43(12) . . . . ?
O2 S1 N1 C1 37.13(13) . . . . ?
O2 S1 N1 C12 -172.39(12) . . . . ?
O2 S1 C13 C14 165.92(11) . . . . ?
O2 S1 C13 C18 -13.76(14) . . . . ?
O3 C16 C17 C18 179.89(16) . . . . ?
O4 S2 N2 C20 176.57(12) . . . . ?
O4 S2 N2 C31 -38.52(14) . . . . ?
O4 S2 C32 C33 18.45(14) . . . . ?
O4 S2 C32 C37 -159.73(12) . . . . ?
O5 S2 N2 C20 47.89(13) . . . . ?
O5 S2 N2 C31 -167.21(12) . . . . ?
O5 S2 C32 C33 150.93(12) . . . . ?
O5 S2 C32 C37 -27.25(15) . . . . ?
O6 C35 C36 C37 -178.79(15) . . . . ?
N1 S1 C13 C14 -80.25(12) . . . . ?
N1 S1 C13 C18 100.06(12) . . . . ?
N1 C1 C2 C3 -178.97(15) . . . . ?
N1 C1 C6 C5 179.18(15) . . . . ?
N1 C1 C6 C7 -1.50(16) . . . . ?
N2 S2 C32 C33 -95.54(13) . . . . ?
N2 S2 C32 C37 86.28(13) . . . . ?
N2 C20 C21 C22 -179.26(16) . . . . ?
N2 C20 C25 C24 178.58(14) . . . . ?
N2 C20 C25 C26 -1.19(16) . . . . ?
C1 N1 C12 C7 -2.39(16) . . . . ?
C1 N1 C12 C11 178.38(16) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C1 C6 C7 C8 -179.89(18) . . . . ?
C1 C6 C7 C12 0.01(17) . . . . ?
C2 C1 C6 C5 1.7(2) . . . . ?
C2 C1 C6 C7 -179.01(14) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -179.26(18) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C5 C6 C7 C12 179.22(18) . . . . ?
C6 C1 C2 C3 -2.1(2) . . . . ?
C6 C7 C8 C9 178.44(19) . . . . ?
C6 C7 C12 N1 1.48(17) . . . . ?
C6 C7 C12 C11 -179.21(14) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C7 C12 N1 -178.60(15) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C9 C10 C11 C12 -1.8(3) . . . . ?
C10 C11 C12 N1 -179.95(16) . . . . ?
C10 C11 C12 C7 0.9(2) . . . . ?
C12 N1 C1 C2 179.62(15) . . . . ?
C12 N1 C1 C6 2.40(15) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C13 S1 N1 C1 -78.68(13) . . . . ?
C13 S1 N1 C12 71.79(13) . . . . ?
C13 C14 C15 C16 1.2(2) . . . . ?
C14 C13 C18 C17 -0.8(2) . . . . ?
C14 C15 C16 O3 178.91(15) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C18 -0.6(2) . . . . ?
C16 C17 C18 C13 1.3(2) . . . . ?
C18 C13 C14 C15 -0.5(2) . . . . ?
C19 O3 C16 C15 -178.21(18) . . . . ?
C19 O3 C16 C17 1.3(3) . . . . ?
C20 N2 C31 C26 -1.49(16) . . . . ?
C20 N2 C31 C30 -178.21(15) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C20 C25 C26 C27 179.84(17) . . . . ?
C20 C25 C26 C31 0.26(17) . . . . ?
C21 C20 C25 C24 -0.2(2) . . . . ?
C21 C20 C25 C26 -179.94(14) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C20 1.0(3) . . . . ?
C23 C24 C25 C26 -179.29(18) . . . . ?
C24 C25 C26 C27 0.1(3) . . . . ?
C24 C25 C26 C31 -179.46(17) . . . . ?
C25 C20 C21 C22 -0.8(2) . . . . ?
C25 C26 C27 C28 -179.02(17) . . . . ?
C25 C26 C31 N2 0.78(16) . . . . ?
C25 C26 C31 C30 177.80(14) . . . . ?
C26 C27 C28 C29 0.9(3) . . . . ?
C27 C26 C31 N2 -178.87(14) . . . . ?
C27 C26 C31 C30 -1.8(2) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 N2 177.98(15) . . . . ?
C29 C30 C31 C26 1.6(2) . . . . ?
C31 N2 C20 C21 -179.73(16) . . . . ?
C31 N2 C20 C25 1.66(16) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C32 S2 N2 C20 -67.57(13) . . . . ?
C32 S2 N2 C31 77.34(13) . . . . ?
C32 C33 C34 C35 -0.3(2) . . . . ?
C33 C32 C37 C36 0.3(2) . . . . ?
C33 C34 C35 O6 179.11(15) . . . . ?
C33 C34 C35 C36 0.1(2) . . . . ?
C34 C35 C36 C37 0.3(3) . . . . ?
C35 C36 C37 C32 -0.5(3) . . . . ?
C37 C32 C33 C34 0.1(2) . . . . ?
C38 O6 C35 C34 -4.5(3) . . . . ?
C38 O6 C35 C36 174.62(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.509
_oxdiff_exptl_absorpt_empirical_full_min 0.712
