# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tianxm0626
_database_code_depnum_ccdc_archive 'CCDC 1022224'
_audit_update_record             
;
2014-09-01 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_audit_creation_date             2014-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.06.26 svn.r2951 for OlexSys, GUI svn.r4855)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H21 N O3 S'
_chemical_formula_sum            'C15 H21 N O3 S'
_chemical_formula_weight         295.39
_chemical_absolute_configuration none
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.89498(15)
_cell_length_b                   11.4535(2)
_cell_length_c                   16.5401(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1495.64(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.3520
_cell_measurement_theta_min      6.5880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5018
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.482
_diffrn_reflns_theta_min         6.602
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00  -53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -79.00  -34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  5 omega   -9.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -38.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   69.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   84.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   23.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -99.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   53.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 11 omega   58.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000   60.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000    0.0000 34

#__ type_ start__ end____ width___ exp.time_
 13 omega   47.00   89.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -38.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega  150.00  176.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   80.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega   42.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
 18 omega   76.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000    0.0000 37

#__ type_ start__ end____ width___ exp.time_
 19 omega   49.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 20 omega   69.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 21 omega  135.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   30.0000 42
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0727963000
_diffrn_orient_matrix_UB_12      0.1094763000
_diffrn_orient_matrix_UB_13      -0.0415429000
_diffrn_orient_matrix_UB_21      -0.1190688000
_diffrn_orient_matrix_UB_22      -0.0196283000
_diffrn_orient_matrix_UB_23      -0.0724847000
_diffrn_orient_matrix_UB_31      -0.1362170000
_diffrn_orient_matrix_UB_32      0.0756842000
_diffrn_orient_matrix_UB_33      0.0412613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                2695
_reflns_number_total             2795
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1086 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.030(11)
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0421
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0834P)²+0.0873P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1183
_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:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.06299(8) 0.74655(6) 0.80888(4) 0.0482(3) Uani 1 1 d . . . . .
O1 O 0.2789(4) 0.6063(3) 0.96537(16) 0.0769(8) Uani 1 1 d . . . . .
H1 H 0.2037 0.6134 0.9315 0.115 Uiso 1 1 calc GR . . . .
O2 O -0.0654(3) 0.8313(2) 0.82530(17) 0.0686(7) Uani 1 1 d . . . . .
O3 O 0.0395(3) 0.6290(2) 0.83661(16) 0.0660(6) Uani 1 1 d . . . . .
N1 N 0.2333(3) 0.79629(19) 0.85073(14) 0.0434(5) Uani 1 1 d . . . . .
C1 C 0.2545(4) 0.9254(2) 0.85254(19) 0.0545(7) Uani 1 1 d . . . . .
H1A H 0.1738 0.9614 0.8890 0.065 Uiso 1 1 calc R . . . .
H1B H 0.2410 0.9588 0.7990 0.065 Uiso 1 1 calc R . . . .
C2 C 0.4337(5) 0.9401(3) 0.8828(2) 0.0673(9) Uani 1 1 d . . . . .
H2A H 0.4833 1.0119 0.8626 0.081 Uiso 1 1 calc R . . . .
H2B H 0.4371 0.9408 0.9414 0.081 Uiso 1 1 calc R . . . .
C3 C 0.5238(4) 0.8358(3) 0.8497(2) 0.0636(9) Uani 1 1 d . . . . .
H3A H 0.6275 0.8211 0.8795 0.076 Uiso 1 1 calc R . . . .
H3B H 0.5517 0.8472 0.7931 0.076 Uiso 1 1 calc R . . . .
C4 C 0.3994(3) 0.7344(3) 0.85990(15) 0.0453(6) Uani 1 1 d . . . . .
C5 C 0.4360(4) 0.6314(3) 0.80319(17) 0.0574(7) Uani 1 1 d . . . . .
H5A H 0.3390 0.5798 0.7993 0.069 Uiso 1 1 calc R . . . .
H5B H 0.4661 0.6585 0.7495 0.069 Uiso 1 1 calc R . . . .
C6 C 0.5851(4) 0.5706(4) 0.8438(2) 0.0684(9) Uani 1 1 d . . . . .
H6A H 0.6913 0.5979 0.8212 0.082 Uiso 1 1 calc R . . . .
H6B H 0.5778 0.4868 0.8363 0.082 Uiso 1 1 calc R . . . .
C7 C 0.5743(5) 0.6012(4) 0.9335(2) 0.0707(9) Uani 1 1 d . . . . .
H7A H 0.5632 0.5309 0.9658 0.085 Uiso 1 1 calc R . . . .
H7B H 0.6753 0.6426 0.9506 0.085 Uiso 1 1 calc R . . . .
C8 C 0.4194(4) 0.6779(3) 0.94358(17) 0.0557(7) Uani 1 1 d . . . . .
H8 H 0.4395 0.7376 0.9849 0.067 Uiso 1 1 calc R . . . .
C9 C 0.0895(3) 0.7410(2) 0.70295(17) 0.0474(6) Uani 1 1 d . . . . .
C10 C 0.0725(4) 0.8432(3) 0.6585(2) 0.0572(7) Uani 1 1 d . . . . .
H10 H 0.0478 0.9132 0.6844 0.069 Uiso 1 1 calc R . . . .
C11 C 0.0926(5) 0.8402(3) 0.5758(2) 0.0656(9) Uani 1 1 d . . . . .
H11 H 0.0830 0.9090 0.5463 0.079 Uiso 1 1 calc R . . . .
C12 C 0.1269(4) 0.7361(3) 0.5354(2) 0.0628(8) Uani 1 1 d . . . . .
C13 C 0.1431(4) 0.6351(3) 0.5809(2) 0.0624(8) Uani 1 1 d . . . . .
H13 H 0.1680 0.5652 0.5550 0.075 Uiso 1 1 calc R . . . .
C14 C 0.1232(4) 0.6359(3) 0.6643(2) 0.0556(7) Uani 1 1 d . . . . .
H14 H 0.1322 0.5671 0.6938 0.067 Uiso 1 1 calc R . . . .
C15 C 0.1421(6) 0.7326(5) 0.4440(2) 0.0877(12) Uani 1 1 d . . . . .
H15A H 0.0337 0.7488 0.4202 0.132 Uiso 1 1 calc GR . . . .
H15B H 0.1796 0.6565 0.4274 0.132 Uiso 1 1 calc GR . . . .
H15C H 0.2226 0.7901 0.4266 0.132 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 O2 1.429(2) . ?
S1 O3 1.434(2) . ?
S1 N1 1.616(2) . ?
S1 C9 1.766(3) . ?
O1 H1 0.8200 . ?
O1 C8 1.426(4) . ?
N1 C1 1.488(3) . ?
N1 C4 1.498(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.510(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.495(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.531(4) . ?
C4 C5 1.535(4) . ?
C4 C8 1.536(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.524(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.527(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.515(5) . ?
C8 H8 0.9800 . ?
C9 C10 1.389(4) . ?
C9 C14 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(5) . ?
C12 C13 1.385(5) . ?
C12 C15 1.517(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O2 S1 O3 118.98(15) . . ?
O2 S1 N1 105.63(14) . . ?
O2 S1 C9 107.27(15) . . ?
O3 S1 N1 107.55(13) . . ?
O3 S1 C9 107.40(14) . . ?
N1 S1 C9 109.82(12) . . ?
C8 O1 H1 109.5 . . ?
C1 N1 S1 116.9(2) . . ?
C1 N1 C4 111.7(2) . . ?
C4 N1 S1 127.21(18) . . ?
N1 C1 H1A 111.2 . . ?
N1 C1 H1B 111.2 . . ?
N1 C1 C2 102.9(3) . . ?
H1A C1 H1B 109.1 . . ?
C2 C1 H1A 111.2 . . ?
C2 C1 H1B 111.2 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 C1 103.6(3) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C2 C3 H3A 110.7 . . ?
C2 C3 H3B 110.7 . . ?
C2 C3 C4 105.1(2) . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
N1 C4 C3 101.1(2) . . ?
N1 C4 C5 117.8(2) . . ?
N1 C4 C8 112.4(2) . . ?
C3 C4 C5 113.3(3) . . ?
C3 C4 C8 110.7(2) . . ?
C5 C4 C8 102.0(2) . . ?
C4 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 C4 103.1(2) . . ?
C6 C5 H5A 111.1 . . ?
C6 C5 H5B 111.1 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
C5 C6 C7 106.3(3) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C6 C7 H7A 110.4 . . ?
C6 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 C6 106.6(3) . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
O1 C8 C4 113.0(3) . . ?
O1 C8 C7 108.8(3) . . ?
O1 C8 H8 110.6 . . ?
C4 C8 H8 110.6 . . ?
C7 C8 C4 103.2(3) . . ?
C7 C8 H8 110.6 . . ?
C10 C9 S1 118.9(2) . . ?
C10 C9 C14 120.3(3) . . ?
C14 C9 S1 120.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.3(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C15 121.0(3) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C15 120.8(4) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 -171.6(2) . . . . ?
S1 N1 C4 C3 144.8(2) . . . . ?
S1 N1 C4 C5 20.9(4) . . . . ?
S1 N1 C4 C8 -97.2(3) . . . . ?
S1 C9 C10 C11 -179.9(3) . . . . ?
S1 C9 C14 C13 180.0(2) . . . . ?
O2 S1 N1 C1 -33.0(3) . . . . ?
O2 S1 N1 C4 172.1(2) . . . . ?
O2 S1 C9 C10 35.1(3) . . . . ?
O2 S1 C9 C14 -143.5(2) . . . . ?
O3 S1 N1 C1 -161.0(2) . . . . ?
O3 S1 N1 C4 44.1(3) . . . . ?
O3 S1 C9 C10 164.1(2) . . . . ?
O3 S1 C9 C14 -14.5(3) . . . . ?
N1 S1 C9 C10 -79.2(3) . . . . ?
N1 S1 C9 C14 102.2(2) . . . . ?
N1 C1 C2 C3 32.4(3) . . . . ?
N1 C4 C5 C6 -164.7(3) . . . . ?
N1 C4 C8 O1 51.4(3) . . . . ?
N1 C4 C8 C7 168.7(3) . . . . ?
C1 N1 C4 C3 -11.2(3) . . . . ?
C1 N1 C4 C5 -135.1(3) . . . . ?
C1 N1 C4 C8 106.8(3) . . . . ?
C1 C2 C3 C4 -40.7(3) . . . . ?
C2 C3 C4 N1 31.5(3) . . . . ?
C2 C3 C4 C5 158.5(3) . . . . ?
C2 C3 C4 C8 -87.7(3) . . . . ?
C3 C4 C5 C6 77.7(3) . . . . ?
C3 C4 C8 O1 163.5(3) . . . . ?
C3 C4 C8 C7 -79.2(3) . . . . ?
C4 N1 C1 C2 -12.9(3) . . . . ?
C4 C5 C6 C7 25.3(4) . . . . ?
C5 C4 C8 O1 -75.7(3) . . . . ?
C5 C4 C8 C7 41.6(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 O1 94.1(4) . . . . ?
C6 C7 C8 C4 -26.1(4) . . . . ?
C8 C4 C5 C6 -41.2(3) . . . . ?
C9 S1 N1 C1 82.4(2) . . . . ?
C9 S1 N1 C4 -72.5(2) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C9 C14 C13 1.4(5) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C10 C11 C12 C15 177.6(4) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C9 -1.3(5) . . . . ?
C14 C9 C10 C11 -1.2(5) . . . . ?
C15 C12 C13 C14 -177.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
