# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_sa4789a
_database_code_depnum_ccdc_archive 'CCDC 1575011'
_audit_update_record             
;
2017-09-18 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;
_audit_creation_date             2016-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 N O3 S'
_chemical_formula_sum            'C29 H25 N O3 S'
_chemical_formula_weight         467.56
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.769(3)
_cell_length_b                   13.123(3)
_cell_length_c                   10.039(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.345(3)
_cell_angle_gamma                90
_cell_volume                     1172.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3431
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4775
_cell_measurement_theta_min      2.2267
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.166
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7830
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.899
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
scan:
	Number of images: 270
	           Slice: -110.0000 - 25.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 40.0758
	          2theta: -20.3305
scan:
	Number of images: 300
	           Slice: -110.0000 - 40.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 40.0758
	          2theta: -20.3305
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_number_total             2789
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0431
_diffrn_orient_matrix_UB_12      0.0194
_diffrn_orient_matrix_UB_13      -0.1019
_diffrn_orient_matrix_UB_21      -0.0302
_diffrn_orient_matrix_UB_22      -0.0653
_diffrn_orient_matrix_UB_23      -0.0252
_diffrn_orient_matrix_UB_31      -0.0658
_diffrn_orient_matrix_UB_32      0.0562
_diffrn_orient_matrix_UB_33      -0.0668
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.858
_reflns_number_gt                4802
_reflns_number_total             4984
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2014)'
_computing_structure_solution    
;
'SHELXT (Sheldrick, 2014)'
;
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.096
_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)+(0.0326P)²+0.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0909
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28)
2.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
;
_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 0.60541(8) 0.26307(5) 0.67388(7) 0.02617(16) Uani 1 1 d . . . . .
O1 O 0.8272(2) 0.48038(17) 0.4139(2) 0.0350(5) Uani 1 1 d . . . . .
O2 O 0.7061(3) 0.19826(16) 0.6426(2) 0.0353(5) Uani 1 1 d . . . . .
O3 O 0.4939(3) 0.22045(16) 0.7158(2) 0.0347(5) Uani 1 1 d . . . . .
N1 N 0.5133(3) 0.32826(17) 0.5230(2) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.6019(3) 0.3768(2) 0.4515(3) 0.0216(5) Uani 1 1 d . . . . .
H1 H 0.6944 0.3374 0.4762 0.026 Uiso 1 1 calc R . . . .
C2 C 0.6447(3) 0.4850(2) 0.5076(3) 0.0209(5) Uani 1 1 d . . . . .
C3 C 0.5577(3) 0.5392(2) 0.5548(3) 0.0238(6) Uani 1 1 d . . . . .
H3 H 0.5834 0.6068 0.5810 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4213(3) 0.4975(2) 0.5681(3) 0.0285(6) Uani 1 1 d . . . . .
H4A H 0.3367 0.5418 0.5154 0.034 Uiso 1 1 calc R . . . .
H4B H 0.4380 0.4984 0.6703 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3811(3) 0.3889(2) 0.5095(3) 0.0276(6) Uani 1 1 d . . . . .
H5A H 0.3306 0.3549 0.5624 0.033 Uiso 1 1 calc R . . . .
H5B H 0.3116 0.3920 0.4073 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5118(3) 0.3722(2) 0.2863(3) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.4580(3) 0.4580(2) 0.2037(3) 0.0253(6) Uani 1 1 d . . . . .
H7 H 0.4785 0.5214 0.2491 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3714(3) 0.4525(2) 0.0503(3) 0.0257(6) Uani 1 1 d . . . . .
C9 C 0.3193(3) 0.5412(3) -0.0356(3) 0.0313(7) Uani 1 1 d . . . . .
H9 H 0.3432 0.6051 0.0082 0.038 Uiso 1 1 calc R . . . .
C10 C 0.2334(3) 0.5337(3) -0.1837(3) 0.0353(7) Uani 1 1 d . . . . .
H10 H 0.1998 0.5925 -0.2394 0.042 Uiso 1 1 calc R . . . .
C11 C 0.1965(3) 0.4381(3) -0.2509(3) 0.0371(8) Uani 1 1 d . . . . .
H11 H 0.1370 0.4338 -0.3507 0.044 Uiso 1 1 calc R . . . .
C12 C 0.2473(4) 0.3507(3) -0.1709(3) 0.0346(7) Uani 1 1 d . . . . .
H12 H 0.2228 0.2878 -0.2172 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3372(3) 0.3552(2) -0.0177(3) 0.0276(6) Uani 1 1 d . . . . .
C14 C 0.3964(3) 0.2670(3) 0.0704(3) 0.0330(6) Uani 1 1 d . . . . .
H14 H 0.3766 0.2028 0.0275 0.040 Uiso 1 1 calc R . . . .
C15 C 0.4814(3) 0.2757(2) 0.2163(3) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.5203 0.2172 0.2714 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7786(3) 0.5264(2) 0.4921(3) 0.0238(6) Uani 1 1 d . . . . .
C17 C 0.8570(3) 0.6213(2) 0.5672(3) 0.0242(6) Uani 1 1 d . . . . .
C18 C 0.9327(3) 0.6761(2) 0.4995(3) 0.0284(6) Uani 1 1 d . . . . .
H18 H 0.9281 0.6548 0.4094 0.034 Uiso 1 1 calc R . . . .
C19 C 1.0144(3) 0.7619(3) 0.5650(4) 0.0378(7) Uani 1 1 d . . . . .
H19 H 1.0640 0.7983 0.5187 0.045 Uiso 1 1 calc R . . . .
C20 C 1.0224(4) 0.7937(2) 0.6987(4) 0.0423(9) Uani 1 1 d . . . . .
H20 H 1.0772 0.8517 0.7423 0.051 Uiso 1 1 calc R . . . .
C21 C 0.9501(4) 0.7402(2) 0.7676(4) 0.0403(8) Uani 1 1 d . . . . .
H21 H 0.9567 0.7619 0.8582 0.048 Uiso 1 1 calc R . . . .
C22 C 0.8667(3) 0.6536(2) 0.7032(3) 0.0307(6) Uani 1 1 d . . . . .
H22 H 0.8178 0.6176 0.7505 0.037 Uiso 1 1 calc R . . . .
C23 C 0.7172(3) 0.3477(2) 0.8138(3) 0.0246(6) Uani 1 1 d . . . . .
C24 C 0.8635(3) 0.3684(2) 0.8317(3) 0.0277(6) Uani 1 1 d . . . . .
H24 H 0.9040 0.3359 0.7740 0.033 Uiso 1 1 calc R . . . .
C25 C 0.9476(3) 0.4383(2) 0.9368(3) 0.0304(6) Uani 1 1 d . . . . .
H25 H 1.0455 0.4524 0.9495 0.037 Uiso 1 1 calc R . . . .
C26 C 0.8890(3) 0.4877(2) 1.0237(3) 0.0310(6) Uani 1 1 d . . . . .
C27 C 0.7436(4) 0.4641(2) 1.0052(3) 0.0327(7) Uani 1 1 d . . . . .
H27 H 0.7035 0.4958 1.0640 0.039 Uiso 1 1 calc R . . . .
C28 C 0.6575(3) 0.3945(2) 0.9014(3) 0.0298(6) Uani 1 1 d . . . . .
H28 H 0.5605 0.3793 0.8905 0.036 Uiso 1 1 calc R . . . .
C29 C 0.9826(5) 0.5639(3) 1.1377(4) 0.0519(10) Uani 1 1 d . . . . .
H29A H 1.0801 0.5693 1.1366 0.078 Uiso 1 1 calc GR . . . .
H29B H 0.9930 0.5416 1.2325 0.078 Uiso 1 1 calc GR . . . .
H29C H 0.9341 0.6292 1.1164 0.078 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 1.430(2) . ?
S1 O3 1.434(2) . ?
S1 N1 1.647(2) . ?
S1 C23 1.770(3) . ?
O1 C16 1.230(3) . ?
N1 C1 1.477(3) . ?
N1 C5 1.475(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.521(4) . ?
C1 C6 1.525(4) . ?
C2 C3 1.336(4) . ?
C2 C16 1.483(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.496(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.367(4) . ?
C6 C15 1.419(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.421(4) . ?
C8 C9 1.413(4) . ?
C8 C13 1.420(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.400(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.424(4) . ?
C13 C14 1.426(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.493(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.395(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(4) . ?
C23 C28 1.384(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 C27 1.390(4) . ?
C26 C29 1.511(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 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 120.49(14) . . ?
O2 S1 N1 105.75(13) . . ?
O2 S1 C23 106.97(14) . . ?
O3 S1 N1 106.25(13) . . ?
O3 S1 C23 107.86(14) . . ?
N1 S1 C23 109.18(13) . . ?
C1 N1 S1 117.64(18) . . ?
C5 N1 S1 119.4(2) . . ?
C5 N1 C1 112.9(2) . . ?
N1 C1 H1 108.3 . . ?
N1 C1 C2 110.4(2) . . ?
N1 C1 C6 108.7(2) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C6 112.8(2) . . ?
C6 C1 H1 108.3 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C16 124.1(2) . . ?
C16 C2 C1 115.1(2) . . ?
C2 C3 H3 118.1 . . ?
C2 C3 C4 123.9(2) . . ?
C4 C3 H3 118.1 . . ?
C3 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C3 C4 C5 113.7(2) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
N1 C5 C4 113.0(2) . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C1 122.1(2) . . ?
C7 C6 C15 119.0(2) . . ?
C15 C6 C1 118.8(2) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 C13 119.6(3) . . ?
C13 C8 C7 118.9(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C12 118.3(3) . . ?
C8 C13 C14 118.4(2) . . ?
C12 C13 C14 123.3(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C6 C15 H15 119.4 . . ?
C14 C15 C6 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
O1 C16 C2 118.4(2) . . ?
O1 C16 C17 118.7(3) . . ?
C2 C16 C17 122.9(2) . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C22 119.0(3) . . ?
C22 C17 C16 124.2(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.2 . . ?
C21 C22 C17 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C24 C23 S1 119.4(2) . . ?
C28 C23 S1 119.9(2) . . ?
C28 C23 C24 120.7(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(3) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.4(3) . . ?
C25 C26 C29 120.6(3) . . ?
C27 C26 C29 121.0(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.3(3) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 120.4 . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 -91.4(2) . . . . ?
S1 N1 C1 C6 144.45(19) . . . . ?
S1 N1 C5 C4 88.7(3) . . . . ?
S1 C23 C24 C25 177.0(2) . . . . ?
S1 C23 C28 C27 -176.8(2) . . . . ?
O1 C16 C17 C18 27.7(4) . . . . ?
O1 C16 C17 C22 -148.0(3) . . . . ?
O2 S1 N1 C1 -48.0(2) . . . . ?
O2 S1 N1 C5 169.0(2) . . . . ?
O2 S1 C23 C24 24.1(3) . . . . ?
O2 S1 C23 C28 -157.7(2) . . . . ?
O3 S1 N1 C1 -177.19(19) . . . . ?
O3 S1 N1 C5 39.8(2) . . . . ?
O3 S1 C23 C24 155.1(2) . . . . ?
O3 S1 C23 C28 -26.7(3) . . . . ?
N1 S1 C23 C24 -89.9(2) . . . . ?
N1 S1 C23 C28 88.4(2) . . . . ?
N1 C1 C2 C3 -28.7(3) . . . . ?
N1 C1 C2 C16 156.8(2) . . . . ?
N1 C1 C6 C7 113.7(3) . . . . ?
N1 C1 C6 C15 -65.5(3) . . . . ?
C1 N1 C5 C4 -55.9(3) . . . . ?
C1 C2 C3 C4 5.0(4) . . . . ?
C1 C2 C16 O1 13.0(4) . . . . ?
C1 C2 C16 C17 -166.9(2) . . . . ?
C1 C6 C7 C8 -178.6(2) . . . . ?
C1 C6 C15 C14 177.3(3) . . . . ?
C2 C1 C6 C7 -9.1(4) . . . . ?
C2 C1 C6 C15 171.7(2) . . . . ?
C2 C3 C4 C5 -5.2(4) . . . . ?
C2 C16 C17 C18 -152.4(3) . . . . ?
C2 C16 C17 C22 31.8(4) . . . . ?
C3 C2 C16 O1 -161.4(3) . . . . ?
C3 C2 C16 C17 18.7(4) . . . . ?
C3 C4 C5 N1 29.9(3) . . . . ?
C5 N1 C1 C2 53.9(3) . . . . ?
C5 N1 C1 C6 -70.3(3) . . . . ?
C6 C1 C2 C3 93.1(3) . . . . ?
C6 C1 C2 C16 -81.4(3) . . . . ?
C6 C7 C8 C9 -178.2(3) . . . . ?
C6 C7 C8 C13 1.6(4) . . . . ?
C7 C6 C15 C14 -2.0(4) . . . . ?
C7 C8 C9 C10 -178.9(3) . . . . ?
C7 C8 C13 C12 178.5(3) . . . . ?
C7 C8 C13 C14 -2.4(4) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C8 C13 C14 C15 1.1(4) . . . . ?
C9 C8 C13 C12 -1.7(4) . . . . ?
C9 C8 C13 C14 177.4(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C13 0.7(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C11 C12 C13 C14 -178.3(3) . . . . ?
C12 C13 C14 C15 -179.9(3) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C13 C14 C15 C6 1.1(5) . . . . ?
C15 C6 C7 C8 0.6(4) . . . . ?
C16 C2 C3 C4 179.0(3) . . . . ?
C16 C17 C18 C19 -176.8(3) . . . . ?
C16 C17 C22 C21 176.2(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
C18 C17 C22 C21 0.6(4) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -0.5(5) . . . . ?
C20 C21 C22 C17 0.0(5) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C23 S1 N1 C1 66.7(2) . . . . ?
C23 S1 N1 C5 -76.2(2) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C23 C28 C27 1.4(4) . . . . ?
C24 C25 C26 C27 1.3(5) . . . . ?
C24 C25 C26 C29 -179.9(3) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
C26 C27 C28 C23 -0.2(5) . . . . ?
C28 C23 C24 C25 -1.2(4) . . . . ?
C29 C26 C27 C28 -179.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
