# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ga_80710ea_a
_database_code_depnum_ccdc_archive 'CCDC 1859862'
_audit_update_record             
;
2018-08-02 deposited with the CCDC.
2018-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 N2 O2 S2'
_chemical_formula_weight         436.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.532(2)
_cell_length_b                   11.0873(17)
_cell_length_c                   21.537(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4425.2(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2796
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      29.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.551
_shelx_estimated_absorpt_T_min   0.523
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26282
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.131
_diffrn_reflns_theta_max         58.989
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4786
_reflns_number_gt                4353
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+2.9148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4786
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32707(3) 0.61207(5) 0.27696(2) 0.04162(17) Uani 1 1 d . . . . .
S2 S 0.35741(3) 0.35234(6) 0.18904(3) 0.0561(2) Uani 1 1 d . . . . .
O1 O 0.27210(9) 0.57806(16) 0.23295(8) 0.0522(4) Uani 1 1 d . . . . .
O2 O 0.34024(10) 0.73799(15) 0.28761(9) 0.0560(4) Uani 1 1 d . . . . .
N1 N 0.47007(11) 0.23735(19) 0.12895(9) 0.0505(5) Uani 1 1 d . . . . .
N2 N 0.37326(10) 0.12308(18) 0.16237(10) 0.0476(4) Uani 1 1 d . . . . .
C1 C 0.40970(11) 0.2292(2) 0.15723(10) 0.0457(5) Uani 1 1 d . . . . .
C2 C 0.41726(12) 0.4137(2) 0.24978(10) 0.0447(5) Uani 1 1 d . . . . .
H2A H 0.4022 0.3808 0.2900 0.054 Uiso 1 1 calc R U . . .
C3 C 0.49637(12) 0.3792(2) 0.23849(11) 0.0495(5) Uani 1 1 d . . . . .
H3A H 0.5262 0.4158 0.2703 0.059 Uiso 1 1 calc R U . . .
H3B H 0.5014 0.2923 0.2419 0.059 Uiso 1 1 calc R U . . .
C4 C 0.52256(11) 0.4186(2) 0.17598(12) 0.0492(5) Uani 1 1 d . . . . .
C5 C 0.56324(12) 0.5225(2) 0.16803(15) 0.0601(7) Uani 1 1 d . . . . .
H5 H 0.5750 0.5685 0.2027 0.072 Uiso 1 1 calc R U . . .
C6 C 0.58669(13) 0.5597(3) 0.11057(17) 0.0647(7) Uani 1 1 d . . . . .
C7 C 0.57086(16) 0.4882(3) 0.05960(17) 0.0750(9) Uani 1 1 d . . . . .
H7 H 0.5865 0.5117 0.0204 0.090 Uiso 1 1 calc R U . . .
C8 C 0.53197(16) 0.3822(3) 0.06630(14) 0.0644(7) Uani 1 1 d . . . . .
H8 H 0.5232 0.3338 0.0318 0.077 Uiso 1 1 calc R U . . .
C9 C 0.50618(12) 0.3481(2) 0.12362(11) 0.0488(5) Uani 1 1 d . . . . .
C10 C 0.41068(11) 0.5509(2) 0.25217(11) 0.0452(5) Uani 1 1 d . . . . .
H10A H 0.4208 0.5820 0.2110 0.054 Uiso 1 1 calc R U . . .
H10B H 0.4480 0.5811 0.2796 0.054 Uiso 1 1 calc R U . . .
C11 C 0.30804(11) 0.54174(19) 0.34815(10) 0.0400(4) Uani 1 1 d . . . . .
C12 C 0.25825(12) 0.4485(2) 0.35024(11) 0.0462(5) Uani 1 1 d . . . . .
H12 H 0.2358 0.4215 0.3142 0.055 Uiso 1 1 calc R U . . .
C13 C 0.24273(13) 0.3969(2) 0.40650(12) 0.0540(6) Uani 1 1 d . . . . .
H13 H 0.2087 0.3353 0.4084 0.065 Uiso 1 1 calc R U . . .
C14 C 0.27657(16) 0.4344(3) 0.46059(12) 0.0596(6) Uani 1 1 d . . . . .
C15 C 0.32661(15) 0.5271(3) 0.45727(12) 0.0605(7) Uani 1 1 d . . . . .
H15 H 0.3495 0.5533 0.4933 0.073 Uiso 1 1 calc R U . . .
C16 C 0.34287(13) 0.5807(2) 0.40149(12) 0.0502(5) Uani 1 1 d . . . . .
H16 H 0.3768 0.6424 0.3995 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2572(3) 0.3766(4) 0.52186(16) 0.0990(13) Uani 1 1 d . . . . .
H17A H 0.2219 0.3146 0.5151 0.149 Uiso 1 1 calc R U . . .
H17B H 0.2377 0.4365 0.5493 0.149 Uiso 1 1 calc R U . . .
H17C H 0.2996 0.3418 0.5401 0.149 Uiso 1 1 calc R U . . .
C18 C 0.39105(11) 0.0091(2) 0.13730(10) 0.0416(4) Uani 1 1 d . . . . .
C19 C 0.34520(13) -0.0860(2) 0.15134(11) 0.0496(5) Uani 1 1 d . . . . .
H19 H 0.3043 -0.0720 0.1753 0.060 Uiso 1 1 calc R U . . .
C20 C 0.35940(16) -0.2008(2) 0.13019(12) 0.0575(6) Uani 1 1 d . . . . .
H20 H 0.3282 -0.2635 0.1403 0.069 Uiso 1 1 calc R U . . .
C21 C 0.41919(17) -0.2237(2) 0.09425(13) 0.0620(7) Uani 1 1 d . . . . .
H21 H 0.4290 -0.3015 0.0805 0.074 Uiso 1 1 calc R U . . .
C22 C 0.46438(15) -0.1294(3) 0.07899(13) 0.0585(6) Uani 1 1 d . . . . .
H22 H 0.5044 -0.1442 0.0541 0.070 Uiso 1 1 calc R U . . .
C23 C 0.45152(12) -0.0128(2) 0.10002(11) 0.0501(5) Uani 1 1 d . . . . .
H23 H 0.4826 0.0498 0.0895 0.060 Uiso 1 1 calc R U . . .
C24 C 0.63147(18) 0.6728(3) 0.1032(3) 0.1014(15) Uani 1 1 d . . . . .
H24A H 0.6034 0.7417 0.1155 0.152 Uiso 1 1 calc R U . . .
H24B H 0.6458 0.6814 0.0606 0.152 Uiso 1 1 calc R U . . .
H24C H 0.6737 0.6673 0.1289 0.152 Uiso 1 1 calc R U . . .
H2 H 0.3324(17) 0.123(3) 0.1844(14) 0.055(8) Uiso 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 O2 1.4358(17) . ?
S1 O1 1.4416(17) . ?
S1 C11 1.756(2) . ?
S1 C10 1.774(2) . ?
S2 C1 1.809(2) . ?
S2 C2 1.845(2) . ?
N1 C1 1.277(3) . ?
N1 C9 1.403(3) . ?
N2 C1 1.361(3) . ?
N2 C18 1.413(3) . ?
N2 H2 0.89(3) . ?
C2 C10 1.527(3) . ?
C2 C3 1.535(3) . ?
C2 H2A 0.9800 . ?
C3 C4 1.496(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.387(4) . ?
C4 C9 1.406(3) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(5) . ?
C6 C24 1.512(4) . ?
C7 C8 1.387(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(4) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.386(3) . ?
C11 C16 1.387(3) . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(4) . ?
C14 C17 1.510(4) . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.387(3) . ?
C18 C23 1.400(3) . ?
C19 C20 1.378(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 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 O1 118.65(11) . . ?
O2 S1 C11 109.05(11) . . ?
O1 S1 C11 108.43(10) . . ?
O2 S1 C10 105.75(11) . . ?
O1 S1 C10 108.62(11) . . ?
C11 S1 C10 105.57(11) . . ?
C1 S2 C2 102.99(10) . . ?
C1 N1 C9 121.2(2) . . ?
C1 N2 C18 128.76(19) . . ?
C1 N2 H2 117.7(19) . . ?
C18 N2 H2 113.6(19) . . ?
N1 C1 N2 122.3(2) . . ?
N1 C1 S2 126.64(19) . . ?
N2 C1 S2 110.84(16) . . ?
C10 C2 C3 109.29(19) . . ?
C10 C2 S2 110.08(16) . . ?
C3 C2 S2 111.70(15) . . ?
C10 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
S2 C2 H2A 108.6 . . ?
C4 C3 C2 112.30(19) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C9 118.7(2) . . ?
C5 C4 C3 122.0(2) . . ?
C9 C4 C3 119.3(2) . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 C24 121.1(3) . . ?
C7 C6 C24 120.5(3) . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 N1 118.7(2) . . ?
C8 C9 C4 119.4(2) . . ?
N1 C9 C4 121.6(2) . . ?
C2 C10 S1 117.44(16) . . ?
C2 C10 H10A 107.9 . . ?
S1 C10 H10A 107.9 . . ?
C2 C10 H10B 107.9 . . ?
S1 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
C12 C11 C16 121.0(2) . . ?
C12 C11 S1 119.55(16) . . ?
C16 C11 S1 119.44(17) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 118.8(2) . . ?
C15 C14 C17 121.2(3) . . ?
C13 C14 C17 120.0(3) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 119.2(2) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 118.9(2) . . ?
C19 C18 N2 116.9(2) . . ?
C23 C18 N2 124.1(2) . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 121.5(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 119.0(2) . . ?
C22 C23 H23 120.5 . . ?
C18 C23 H23 120.5 . . ?
C6 C24 H24A 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C9 N1 C1 N2 179.2(2) . . . . ?
C9 N1 C1 S2 5.0(3) . . . . ?
C18 N2 C1 N1 -2.9(4) . . . . ?
C18 N2 C1 S2 172.10(19) . . . . ?
C2 S2 C1 N1 -63.5(2) . . . . ?
C2 S2 C1 N2 121.76(17) . . . . ?
C1 S2 C2 C10 142.92(16) . . . . ?
C1 S2 C2 C3 21.3(2) . . . . ?
C10 C2 C3 C4 -65.6(2) . . . . ?
S2 C2 C3 C4 56.4(2) . . . . ?
C2 C3 C4 C5 99.6(2) . . . . ?
C2 C3 C4 C9 -81.0(3) . . . . ?
C9 C4 C5 C6 1.3(4) . . . . ?
C3 C4 C5 C6 -179.3(2) . . . . ?
C4 C5 C6 C7 -2.2(4) . . . . ?
C4 C5 C6 C24 -179.5(2) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C24 C6 C7 C8 177.7(3) . . . . ?
C6 C7 C8 C9 2.2(5) . . . . ?
C7 C8 C9 N1 -177.0(3) . . . . ?
C7 C8 C9 C4 -3.1(4) . . . . ?
C1 N1 C9 C8 -132.0(3) . . . . ?
C1 N1 C9 C4 54.2(3) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C3 C4 C9 C8 -178.1(2) . . . . ?
C5 C4 C9 N1 175.1(2) . . . . ?
C3 C4 C9 N1 -4.4(3) . . . . ?
C3 C2 C10 S1 -170.22(16) . . . . ?
S2 C2 C10 S1 66.8(2) . . . . ?
O2 S1 C10 C2 167.99(18) . . . . ?
O1 S1 C10 C2 -63.6(2) . . . . ?
C11 S1 C10 C2 52.5(2) . . . . ?
O2 S1 C11 C12 144.81(18) . . . . ?
O1 S1 C11 C12 14.3(2) . . . . ?
C10 S1 C11 C12 -101.96(18) . . . . ?
O2 S1 C11 C16 -34.9(2) . . . . ?
O1 S1 C11 C16 -165.44(18) . . . . ?
C10 S1 C11 C16 78.3(2) . . . . ?
C16 C11 C12 C13 1.4(3) . . . . ?
S1 C11 C12 C13 -178.30(18) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C12 C13 C14 C17 179.1(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C17 C14 C15 C16 -178.7(3) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
S1 C11 C16 C15 178.6(2) . . . . ?
C1 N2 C18 C19 178.1(2) . . . . ?
C1 N2 C18 C23 -1.6(4) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
N2 C18 C19 C20 -178.3(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C18 -0.3(4) . . . . ?
C19 C18 C23 C22 -1.0(3) . . . . ?
N2 C18 C23 C22 178.7(2) . . . . ?

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
N2 H2 O1 0.89(3) 2.26(3) 3.133(3) 167(3) 8_655

_refine_diff_density_max         1.155
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.063



