# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2015acc0018_k_100k
_database_code_depnum_ccdc_archive 'CCDC 1871232'
loop_
_audit_author_name
_audit_author_address
'Mark E Light'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2018-10-03 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_audit_creation_date             2015-11-26
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N2 O3 S4'
_chemical_formula_sum            'C22 H18 N2 O3 S4'
_chemical_formula_weight         486.62
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.7837(4)
_cell_length_b                   23.7837(4)
_cell_length_c                   21.6038(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10583.3(4)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    35716
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0040
_cell_measurement_theta_min      2.1010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4536
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of DCM and ethyl acetate by slow evaporation'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56521
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.679
_diffrn_reflns_theta_min         2.967
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00  68.00   1.00    5.00    --  -22.00   0.00-150.00  180
  2  ω   -112.00  68.00   1.00    5.00    --  -22.00   0.00  30.00  180
  3  ω    -83.00  68.00   1.00    5.00    --  -22.00  18.00-180.00  151
  4  ω   -112.00 -57.00   1.00    5.00    --  -22.00 -18.00  60.00   55
;
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 FRE-HF'
_diffrn_measurement_device_type2 'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0011169000
_diffrn_orient_matrix_UB_12      -0.0175333000
_diffrn_orient_matrix_UB_13      0.0260755000
_diffrn_orient_matrix_UB_21      -0.0157553000
_diffrn_orient_matrix_UB_22      0.0129187000
_diffrn_orient_matrix_UB_23      0.0180921000
_diffrn_orient_matrix_UB_31      -0.0306105000
_diffrn_orient_matrix_UB_32      -0.0266897000
_diffrn_orient_matrix_UB_33      -0.0083758000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, HF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5583
_reflns_number_total             6068
_reflns_odcompleteness_completeness 94.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.08
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         6068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.074
_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)+(0.0563P)²+17.7613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0996
_refine_special_details          
;
The structure contains solvent, probably ethyl acetate, badly disordered around the 3-fold rotation axis. 
Attempts to model the electron density failed and the solvent mask option in Olex2 was applied.
The largest void (after software solvent removal) is ca. 449A3.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.62565(2) 0.66287(2) 0.62889(2) 0.01939(9) Uani 1 1 d . . . . .
S2 S 0.61202(2) 0.52755(2) 0.61663(2) 0.01780(9) Uani 1 1 d . . . . .
S3 S 0.50213(2) 0.46466(2) 0.70078(2) 0.01510(8) Uani 1 1 d . . . . .
S4 S 0.55177(2) 0.49099(3) 0.91605(2) 0.03653(13) Uani 1 1 d . . . . .
O1 O 0.44817(5) 0.46279(5) 0.54634(5) 0.0180(2) Uani 1 1 d . . . . .
O2 O 0.65979(5) 0.61679(5) 0.73649(5) 0.0222(2) Uani 1 1 d . . . . .
O3 O 0.48501(5) 0.48832(5) 0.81861(5) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.52078(6) 0.55555(6) 0.59787(5) 0.0160(2) Uani 1 1 d . . . . .
N2 N 0.59712(6) 0.54738(6) 0.81003(5) 0.0177(2) Uani 1 1 d . . . . .
C1 C 0.58555(7) 0.65996(7) 0.55624(7) 0.0205(3) Uani 1 1 d . . . . .
H1A H 0.5875 0.7019 0.5482 0.025 Uiso 1 1 calc R . . . .
H1B H 0.6063 0.6503 0.5213 0.025 Uiso 1 1 calc R . . . .
C2 C 0.51605(7) 0.60613(7) 0.56455(6) 0.0184(3) Uani 1 1 d . . . . .
H2A H 0.4910 0.6215 0.5887 0.022 Uiso 1 1 calc R . . . .
H2B H 0.4947 0.5900 0.5239 0.022 Uiso 1 1 calc R . . . .
C3 C 0.57544(6) 0.57658(6) 0.63979(6) 0.0159(2) Uani 1 1 d . . . . .
C4 C 0.49292(7) 0.49192(7) 0.58181(6) 0.0155(2) Uani 1 1 d . . . . .
C5 C 0.52771(7) 0.46344(7) 0.61998(6) 0.0159(2) Uani 1 1 d . . . . .
C6 C 0.54797(6) 0.55399(6) 0.70741(6) 0.0148(2) Uani 1 1 d . . . . .
C7 C 0.50654(7) 0.58338(7) 0.72702(6) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.53413(7) 0.63941(7) 0.76296(7) 0.0195(3) Uani 1 1 d . . . . .
H8 H 0.5778 0.6576 0.7767 0.023 Uiso 1 1 calc R . . . .
C9 C 0.49844(8) 0.66904(7) 0.77907(7) 0.0229(3) Uani 1 1 d . . . . .
H9 H 0.5174 0.7068 0.8044 0.027 Uiso 1 1 calc R . . . .
C10 C 0.43549(8) 0.64365(8) 0.75829(7) 0.0236(3) Uani 1 1 d . . . . .
H10 H 0.4112 0.6640 0.7690 0.028 Uiso 1 1 calc R . . . .
C11 C 0.40777(7) 0.58827(7) 0.72176(7) 0.0213(3) Uani 1 1 d . . . . .
H11 H 0.3646 0.5711 0.7070 0.026 Uiso 1 1 calc R . . . .
C12 C 0.44286(7) 0.55777(7) 0.70663(6) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.4233 0.5194 0.6823 0.022 Uiso 1 1 calc R . . . .
C13 C 0.51204(7) 0.39617(7) 0.60332(6) 0.0187(3) Uani 1 1 d . . . . .
C14 C 0.44717(7) 0.34683(7) 0.60322(7) 0.0202(3) Uani 1 1 d . . . . .
H14 H 0.4140 0.3565 0.6132 0.024 Uiso 1 1 calc R . . . .
C15 C 0.43108(9) 0.28367(8) 0.58859(8) 0.0283(3) Uani 1 1 d . . . . .
H15 H 0.3869 0.2500 0.5893 0.034 Uiso 1 1 calc R . . . .
C16 C 0.47906(11) 0.26961(9) 0.57306(10) 0.0394(4) Uani 1 1 d . . . . .
H16 H 0.4679 0.2265 0.5625 0.047 Uiso 1 1 calc R . . . .
C17 C 0.54331(11) 0.31836(10) 0.57298(11) 0.0437(5) Uani 1 1 d . . . . .
H17 H 0.5763 0.3086 0.5624 0.052 Uiso 1 1 calc R . . . .
C18 C 0.56001(9) 0.38157(8) 0.58823(9) 0.0302(3) Uani 1 1 d . . . . .
H18 H 0.6043 0.4148 0.5883 0.036 Uiso 1 1 calc R . . . .
C19 C 0.60574(7) 0.57520(7) 0.75144(6) 0.0167(3) Uani 1 1 d . . . . .
C20 C 0.53812(7) 0.50827(7) 0.84001(6) 0.0186(3) Uani 1 1 d . . . . .
C21 C 0.63731(8) 0.52403(12) 0.90261(9) 0.0413(5) Uani 1 1 d . . . . .
H21A H 0.6625 0.5466 0.9401 0.050 Uiso 1 1 calc R . . . .
H21B H 0.6466 0.4890 0.8918 0.050 Uiso 1 1 calc R . . . .
C22 C 0.65500(8) 0.57138(9) 0.84933(7) 0.0293(4) Uani 1 1 d . . . . .
H22A H 0.6680 0.6153 0.8651 0.035 Uiso 1 1 calc R . . . .
H22B H 0.6916 0.5737 0.8254 0.035 Uiso 1 1 calc R . . . .


_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 1.8198(15) . ?
S1 C3 1.8007(14) . ?
S2 C3 1.8390(14) . ?
S2 C5 1.8148(14) . ?
S3 C5 1.8537(14) . ?
S3 C6 1.8457(14) . ?
S4 C20 1.7623(14) . ?
S4 C21 1.8005(18) . ?
O1 C4 1.2093(17) . ?
O2 C19 1.2097(17) . ?
O3 C20 1.1980(18) . ?
N1 C2 1.4538(17) . ?
N1 C3 1.4527(17) . ?
N1 C4 1.3590(17) . ?
N2 C19 1.3952(18) . ?
N2 C20 1.3959(18) . ?
N2 C22 1.4683(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.5807(18) . ?
C4 C5 1.5441(19) . ?
C5 C13 1.4939(19) . ?
C6 C7 1.5257(19) . ?
C6 C19 1.5343(19) . ?
C7 C8 1.3910(19) . ?
C7 C12 1.3915(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 C18 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 H18 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.515(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
C3 S1 C1 91.90(6) . . ?
C5 S2 C3 81.24(6) . . ?
C6 S3 C5 94.67(6) . . ?
C20 S4 C21 92.73(7) . . ?
C3 N1 C2 116.73(11) . . ?
C4 N1 C2 126.78(12) . . ?
C4 N1 C3 113.38(11) . . ?
C19 N2 C20 126.69(12) . . ?
C19 N2 C22 116.96(12) . . ?
C20 N2 C22 115.18(12) . . ?
S1 C1 H1A 110.7 . . ?
S1 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 S1 105.07(9) . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
N1 C2 C1 104.79(12) . . ?
N1 C2 H2A 110.8 . . ?
N1 C2 H2B 110.8 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
S1 C3 S2 115.64(7) . . ?
N1 C3 S1 106.28(9) . . ?
N1 C3 S2 103.75(9) . . ?
N1 C3 C6 108.21(11) . . ?
C6 C3 S1 115.73(9) . . ?
C6 C3 S2 106.38(9) . . ?
O1 C4 N1 126.80(13) . . ?
O1 C4 C5 126.75(12) . . ?
N1 C4 C5 106.40(11) . . ?
S2 C5 S3 104.94(7) . . ?
C4 C5 S2 102.67(9) . . ?
C4 C5 S3 104.12(9) . . ?
C13 C5 S2 118.00(10) . . ?
C13 C5 S3 109.61(9) . . ?
C13 C5 C4 116.08(11) . . ?
C3 C6 S3 103.03(8) . . ?
C7 C6 S3 113.82(9) . . ?
C7 C6 C3 110.65(11) . . ?
C7 C6 C19 110.77(11) . . ?
C19 C6 S3 110.06(9) . . ?
C19 C6 C3 108.13(11) . . ?
C8 C7 C6 119.38(12) . . ?
C8 C7 C12 119.00(13) . . ?
C12 C7 C6 121.50(12) . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.65(14) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.01(14) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.83(14) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.31(14) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.19(13) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C5 118.69(13) . . ?
C18 C13 C5 121.90(14) . . ?
C18 C13 C14 119.41(14) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.07(15) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.19(16) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.88(16) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.39(18) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.05(17) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
O2 C19 N2 118.30(13) . . ?
O2 C19 C6 120.93(12) . . ?
N2 C19 C6 120.76(12) . . ?
O3 C20 S4 123.23(11) . . ?
O3 C20 N2 126.47(13) . . ?
N2 C20 S4 110.30(10) . . ?
S4 C21 H21A 110.5 . . ?
S4 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C22 C21 S4 106.26(12) . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
N2 C22 C21 107.00(13) . . ?
N2 C22 H22A 110.3 . . ?
N2 C22 H22B 110.3 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 23.9 9.4 ?
2 0.000 0.000 0.167 8.0 2.9 ?
3 0.000 0.000 0.500 472.9 146.5 ?
4 0.000 0.000 0.833 8.0 2.9 ?
5 0.333 0.667 0.167 472.9 146.5 ?
6 0.333 0.667 0.667 23.9 9.4 ?
7 0.333 0.667 0.500 8.0 2.9 ?
8 0.333 0.667 0.833 8.0 2.9 ?
9 0.667 0.333 0.833 472.9 146.5 ?
10 0.667 0.333 0.333 23.9 9.4 ?
11 0.667 0.333 0.167 8.0 2.9 ?
12 0.667 0.333 0.500 8.0 2.9 ?

_shelx_SHELXL_version_number     2014/7
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id DIMER
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.655
_oxdiff_exptl_absorpt_empirical_full_min 0.830
