# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wangt_1218
_database_code_depnum_ccdc_archive 'CCDC 2032219'
loop_
_audit_author_name
_audit_author_address
'Zhenyu An'
;Lanzhou University
China
;
_audit_update_record             
;
2020-09-15 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_audit_creation_date             2019-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H11 N3 S2)'
_chemical_formula_sum            'C28 H22 N6 S4'
_chemical_formula_weight         570.75
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8782(3)
_cell_length_b                   17.0499(3)
_cell_length_c                   19.0329(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.6071(19)
_cell_angle_gamma                90
_cell_volume                     5400.32(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.5940
_cell_measurement_theta_min      4.1260
_shelx_estimated_absorpt_T_max   0.681
_shelx_estimated_absorpt_T_min   0.543
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10491
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         3.712
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_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     35.00 102.00   1.00    3.00    --   54.00  57.00 -60.00   67
  2  ω     95.00 174.00   1.00    4.00    --  108.00  63.00  30.00   79
  3  ω    113.00 177.00   1.00    4.00    --  108.00 111.00   0.00   64
  4  ω    140.00 166.00   1.00    4.00    --  108.00  38.00-120.00   26
  5  ω    101.00 175.00   1.00    4.00    --  108.00 111.00 -30.00   74
  6  ω     83.00 175.00   1.00    4.00    --  108.00  77.00 150.00   92
  7  ω     38.00 119.00   1.00    3.00    --   54.00  57.00 150.00   81
  8  ω     34.00  80.00   1.00    3.00    --   54.00 -38.00   0.00   46
  9  ω     54.00 116.00   1.00    4.00    --  108.00-111.00  60.00   62
 10  ω     42.00 120.00   1.00    4.00    --  108.00 -77.00  60.00   78
 11  ω     65.00 118.00   1.00    4.00    --  108.00 -63.00-150.00   53
 12  ω     37.00  63.00   1.00    3.00    --   54.00-125.00-180.00   26
 13  ω      6.00  95.00   1.00    3.00    --   54.00 -99.00   0.00   89
 14  ω    -20.00  58.00   1.00    1.50    --    0.00  57.00  90.00   78
 15  ω    -71.00 -20.00   1.00    1.50    --    0.00 -19.00 150.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0297618000
_diffrn_orient_matrix_UB_12      -0.0080311000
_diffrn_orient_matrix_UB_13      -0.0719410000
_diffrn_orient_matrix_UB_21      -0.0217555000
_diffrn_orient_matrix_UB_22      -0.0878076000
_diffrn_orient_matrix_UB_23      -0.0023818000
_diffrn_orient_matrix_UB_31      -0.0848855000
_diffrn_orient_matrix_UB_32      0.0196398000
_diffrn_orient_matrix_UB_33      -0.0395717000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3994
_reflns_number_total             4766
_reflns_odcompleteness_completeness 99.92
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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         0.256
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.052
_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)+(0.0482P)²+2.3825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N7(H7), C18(H18), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27), C29(H29),
 C31(H31), C32(H32), C33(H33), N14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
  C20(H20), C23(H23), C25(H25), C28(H28), C30(H30), C34(H34)
;
_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 0.38037(3) 0.12357(4) 0.52956(3) 0.06678(17) Uani 1 1 d . . . . .
S3 S 0.46824(4) 0.20291(4) 0.43196(3) 0.0758(2) Uani 1 1 d . . . . .
N2 N 0.42570(12) 0.27909(12) 0.54009(10) 0.0671(5) Uani 1 1 d . . . . .
C3 C 0.40007(12) -0.05765(14) 0.39813(12) 0.0632(5) Uani 1 1 d . . . . .
C4 C 0.42334(13) 0.21339(14) 0.50846(11) 0.0622(5) Uani 1 1 d . . . . .
C6 C 0.41393(12) 0.07151(14) 0.45924(11) 0.0616(5) Uani 1 1 d . . . . .
N7 N 0.39406(11) -0.00544(12) 0.45483(10) 0.0687(5) Uani 1 1 d . . . . .
H7 H 0.375681 -0.024855 0.490592 0.082 Uiso 1 1 calc R . . . .
C12 C 0.38541(14) 0.29609(13) 0.59784(11) 0.0638(5) Uani 1 1 d . . . . .
N13 N 0.45297(12) 0.10743(12) 0.41643(10) 0.0692(5) Uani 1 1 d . . . . .
C18 C 0.41384(18) -0.08818(17) 0.27842(15) 0.0877(8) Uani 1 1 d . . . . .
H18 H 0.421185 -0.071361 0.233471 0.105 Uiso 1 1 calc R . . . .
C21 C 0.42411(17) 0.34346(15) 0.65082(14) 0.0776(7) Uani 1 1 d . . . . .
H21 H 0.476171 0.360385 0.649281 0.093 Uiso 1 1 calc R . . . .
C22 C 0.26933(18) 0.29782(19) 0.65500(16) 0.0900(8) Uani 1 1 d . . . . .
H22 H 0.216479 0.282878 0.655741 0.108 Uiso 1 1 calc R . . . .
C24 C 0.39022(16) -0.13653(15) 0.40977(16) 0.0816(7) Uani 1 1 d . . . . .
H24 H 0.381674 -0.153844 0.454237 0.098 Uiso 1 1 calc R . . . .
C26 C 0.41208(17) -0.03361(16) 0.33180(14) 0.0817(7) Uani 1 1 d . . . . .
H26 H 0.419035 0.019356 0.322855 0.098 Uiso 1 1 calc R . . . .
C27 C 0.30703(15) 0.27317(17) 0.59989(14) 0.0788(7) Uani 1 1 d . . . . .
H27 H 0.279890 0.241211 0.564177 0.095 Uiso 1 1 calc R . . . .
C29 C 0.40499(17) -0.16612(17) 0.29048(17) 0.0875(8) Uani 1 1 d . . . . .
H29 H 0.407144 -0.202531 0.254466 0.105 Uiso 1 1 calc R . . . .
C31 C 0.3085(2) 0.34380(18) 0.70838(16) 0.0903(8) Uani 1 1 d . . . . .
H31 H 0.282975 0.359800 0.745628 0.108 Uiso 1 1 calc R . . . .
C32 C 0.39297(19) -0.18978(17) 0.35600(18) 0.0953(9) Uani 1 1 d . . . . .
H32 H 0.386489 -0.242892 0.364639 0.114 Uiso 1 1 calc R . . . .
C33 C 0.3864(2) 0.36617(17) 0.70631(15) 0.0900(8) Uani 1 1 d . . . . .
H33 H 0.413921 0.396951 0.742787 0.108 Uiso 1 1 calc R . . . .
S2 S 0.62937(4) 0.37599(4) 0.53115(3) 0.06895(18) Uani 1 1 d . . . . .
S4 S 0.69283(4) 0.48266(4) 0.43576(3) 0.0753(2) Uani 1 1 d . . . . .
C1 C 0.71687(15) 0.42368(13) 0.51210(11) 0.0640(6) Uani 1 1 d . . . . .
C5 C 0.42474(13) 0.41489(12) 0.39442(12) 0.0600(5) Uani 1 1 d . . . . .
C8 C 0.56481(14) 0.42125(12) 0.45914(11) 0.0605(5) Uani 1 1 d . . . . .
N9 N 0.78830(12) 0.42015(12) 0.54562(10) 0.0692(5) Uani 1 1 d . . . . .
N10 N 0.59359(12) 0.46848(12) 0.41769(10) 0.0683(5) Uani 1 1 d . . . . .
C11 C 0.81294(13) 0.36803(14) 0.60312(11) 0.0626(5) Uani 1 1 d . . . . .
N14 N 0.48632(11) 0.40073(12) 0.45281(10) 0.0678(5) Uani 1 1 d . . . . .
H14 H 0.472545 0.376322 0.488430 0.081 Uiso 1 1 calc R . . . .
C15 C 0.43870(16) 0.43375(18) 0.32710(13) 0.0811(7) Uani 1 1 d . . . . .
H15 H 0.491055 0.440156 0.318765 0.097 Uiso 1 1 calc R . . . .
C16 C 0.37497(16) 0.44309(18) 0.27218(14) 0.0856(8) Uani 1 1 d . . . . .
H16 H 0.384996 0.455609 0.226924 0.103 Uiso 1 1 calc R . . . .
C17 C 0.29798(16) 0.43442(17) 0.28274(15) 0.0846(8) Uani 1 1 d . . . . .
H17 H 0.255404 0.440771 0.245310 0.101 Uiso 1 1 calc R . . . .
C19 C 0.82405(19) 0.23989(18) 0.65539(16) 0.0940(9) Uani 1 1 d . . . . .
H19 H 0.811296 0.186802 0.652193 0.113 Uiso 1 1 calc R . . . .
C20 C 0.89205(19) 0.3445(2) 0.71718(15) 0.0986(9) Uani 1 1 d . . . . .
H20 H 0.924866 0.364000 0.757540 0.118 Uiso 1 1 calc R . . . .
C23 C 0.86389(17) 0.39511(18) 0.66191(15) 0.0874(8) Uani 1 1 d . . . . .
H23 H 0.879453 0.447494 0.664542 0.105 Uiso 1 1 calc R . . . .
C25 C 0.87310(17) 0.26757(19) 0.71403(15) 0.0862(8) Uani 1 1 d . . . . .
H25 H 0.893252 0.234088 0.751328 0.103 Uiso 1 1 calc R . . . .
C28 C 0.34665(15) 0.40650(17) 0.40496(14) 0.0810(7) Uani 1 1 d . . . . .
H28 H 0.336001 0.394172 0.450062 0.097 Uiso 1 1 calc R . . . .
C30 C 0.79288(19) 0.28977(16) 0.60045(14) 0.0848(8) Uani 1 1 d . . . . .
H30 H 0.758046 0.270245 0.561320 0.102 Uiso 1 1 calc R . . . .
C34 C 0.28433(17) 0.4162(2) 0.34953(16) 0.0943(9) Uani 1 1 d . . . . .
H34 H 0.231793 0.410170 0.357537 0.113 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 C4 1.769(2) . ?
S1 C6 1.776(2) . ?
S3 C4 1.759(2) . ?
S3 N13 1.667(2) . ?
N2 C4 1.269(3) . ?
N2 C12 1.416(3) . ?
C3 N7 1.416(3) . ?
C3 C24 1.378(3) . ?
C3 C26 1.374(3) . ?
C6 N7 1.353(3) . ?
C6 N13 1.286(3) . ?
N7 H7 0.8600 . ?
C12 C21 1.370(3) . ?
C12 C27 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C26 1.382(4) . ?
C18 C29 1.361(4) . ?
C21 H21 0.9300 . ?
C21 C33 1.376(4) . ?
C22 H22 0.9300 . ?
C22 C27 1.380(4) . ?
C22 C31 1.364(4) . ?
C24 H24 0.9300 . ?
C24 C32 1.375(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C29 C32 1.358(4) . ?
C31 H31 0.9300 . ?
C31 C33 1.376(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
S2 C1 1.775(2) . ?
S2 C8 1.778(2) . ?
S4 C1 1.758(2) . ?
S4 N10 1.670(2) . ?
C1 N9 1.268(3) . ?
C5 N14 1.410(3) . ?
C5 C15 1.379(3) . ?
C5 C28 1.373(3) . ?
C8 N10 1.278(3) . ?
C8 N14 1.356(3) . ?
N9 C11 1.417(3) . ?
C11 C23 1.372(3) . ?
C11 C30 1.375(3) . ?
N14 H14 0.8600 . ?
C15 H15 0.9300 . ?
C15 C16 1.378(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.356(4) . ?
C17 H17 0.9300 . ?
C17 C34 1.365(4) . ?
C19 H19 0.9300 . ?
C19 C25 1.358(4) . ?
C19 C30 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C23 1.382(4) . ?
C20 C25 1.350(4) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C34 1.370(4) . ?
C30 H30 0.9300 . ?
C34 H34 0.9300 . ?

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
C4 S1 C6 93.86(10) . . ?
N13 S3 C4 99.84(10) . . ?
C4 N2 C12 124.61(19) . . ?
C24 C3 N7 117.7(2) . . ?
C26 C3 N7 123.6(2) . . ?
C26 C3 C24 118.6(2) . . ?
S3 C4 S1 110.46(14) . . ?
N2 C4 S1 129.63(17) . . ?
N2 C4 S3 119.91(16) . . ?
N7 C6 S1 115.12(15) . . ?
N13 C6 S1 120.08(19) . . ?
N13 C6 N7 124.8(2) . . ?
C3 N7 H7 116.3 . . ?
C6 N7 C3 127.47(18) . . ?
C6 N7 H7 116.3 . . ?
C21 C12 N2 117.4(2) . . ?
C21 C12 C27 119.1(2) . . ?
C27 C12 N2 123.3(2) . . ?
C6 N13 S3 115.68(17) . . ?
C26 C18 H18 119.4 . . ?
C29 C18 H18 119.4 . . ?
C29 C18 C26 121.1(3) . . ?
C12 C21 H21 119.8 . . ?
C12 C21 C33 120.4(3) . . ?
C33 C21 H21 119.8 . . ?
C27 C22 H22 119.6 . . ?
C31 C22 H22 119.6 . . ?
C31 C22 C27 120.9(3) . . ?
C3 C24 H24 119.8 . . ?
C32 C24 C3 120.3(3) . . ?
C32 C24 H24 119.8 . . ?
C3 C26 C18 120.0(3) . . ?
C3 C26 H26 120.0 . . ?
C18 C26 H26 120.0 . . ?
C12 C27 H27 120.0 . . ?
C22 C27 C12 119.9(3) . . ?
C22 C27 H27 120.0 . . ?
C18 C29 H29 120.6 . . ?
C32 C29 C18 118.8(3) . . ?
C32 C29 H29 120.6 . . ?
C22 C31 H31 120.5 . . ?
C22 C31 C33 119.0(3) . . ?
C33 C31 H31 120.5 . . ?
C24 C32 H32 119.5 . . ?
C29 C32 C24 121.1(3) . . ?
C29 C32 H32 119.5 . . ?
C21 C33 H33 119.7 . . ?
C31 C33 C21 120.7(3) . . ?
C31 C33 H33 119.7 . . ?
C1 S2 C8 93.87(10) . . ?
N10 S4 C1 99.94(10) . . ?
S4 C1 S2 110.22(14) . . ?
N9 C1 S2 128.98(17) . . ?
N9 C1 S4 120.79(16) . . ?
C15 C5 N14 123.7(2) . . ?
C28 C5 N14 117.8(2) . . ?
C28 C5 C15 118.5(2) . . ?
N10 C8 S2 120.12(18) . . ?
N10 C8 N14 125.0(2) . . ?
N14 C8 S2 114.86(15) . . ?
C1 N9 C11 123.37(19) . . ?
C8 N10 S4 115.81(17) . . ?
C23 C11 N9 118.8(2) . . ?
C23 C11 C30 118.3(2) . . ?
C30 C11 N9 122.8(2) . . ?
C5 N14 H14 116.3 . . ?
C8 N14 C5 127.35(18) . . ?
C8 N14 H14 116.3 . . ?
C5 C15 H15 120.0 . . ?
C16 C15 C5 119.9(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C34 118.5(3) . . ?
C34 C17 H17 120.7 . . ?
C25 C19 H19 119.6 . . ?
C25 C19 C30 120.7(3) . . ?
C30 C19 H19 119.6 . . ?
C23 C20 H20 119.2 . . ?
C25 C20 H20 119.2 . . ?
C25 C20 C23 121.6(3) . . ?
C11 C23 C20 120.0(3) . . ?
C11 C23 H23 120.0 . . ?
C20 C23 H23 120.0 . . ?
C19 C25 H25 120.6 . . ?
C20 C25 C19 118.8(3) . . ?
C20 C25 H25 120.6 . . ?
C5 C28 H28 119.8 . . ?
C34 C28 C5 120.5(2) . . ?
C34 C28 H28 119.8 . . ?
C11 C30 C19 120.6(3) . . ?
C11 C30 H30 119.7 . . ?
C19 C30 H30 119.7 . . ?
C17 C34 C28 121.1(3) . . ?
C17 C34 H34 119.4 . . ?
C28 C34 H34 119.4 . . ?

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 C6 N7 C3 168.10(18) . . . . ?
S1 C6 N13 S3 -0.2(3) . . . . ?
N2 C12 C21 C33 176.1(2) . . . . ?
N2 C12 C27 C22 -174.2(2) . . . . ?
C3 C24 C32 C29 -0.3(5) . . . . ?
C4 S1 C6 N7 179.38(18) . . . . ?
C4 S1 C6 N13 -1.6(2) . . . . ?
C4 S3 N13 C6 2.0(2) . . . . ?
C4 N2 C12 C21 142.7(2) . . . . ?
C4 N2 C12 C27 -43.2(4) . . . . ?
C6 S1 C4 S3 2.67(14) . . . . ?
C6 S1 C4 N2 -176.8(2) . . . . ?
N7 C3 C24 C32 178.0(2) . . . . ?
N7 C3 C26 C18 -177.2(2) . . . . ?
N7 C6 N13 S3 178.66(18) . . . . ?
C12 N2 C4 S1 -6.7(4) . . . . ?
C12 N2 C4 S3 173.87(17) . . . . ?
C12 C21 C33 C31 -2.1(4) . . . . ?
N13 S3 C4 S1 -2.94(15) . . . . ?
N13 S3 C4 N2 176.6(2) . . . . ?
N13 C6 N7 C3 -10.8(4) . . . . ?
C18 C29 C32 C24 -0.4(5) . . . . ?
C21 C12 C27 C22 -0.3(4) . . . . ?
C22 C31 C33 C21 0.8(5) . . . . ?
C24 C3 N7 C6 168.6(2) . . . . ?
C24 C3 C26 C18 0.2(4) . . . . ?
C26 C3 N7 C6 -13.9(4) . . . . ?
C26 C3 C24 C32 0.4(4) . . . . ?
C26 C18 C29 C32 1.1(5) . . . . ?
C27 C12 C21 C33 1.8(4) . . . . ?
C27 C22 C31 C33 0.6(5) . . . . ?
C29 C18 C26 C3 -1.0(5) . . . . ?
C31 C22 C27 C12 -0.9(5) . . . . ?
S2 C1 N9 C11 7.2(4) . . . . ?
S2 C8 N10 S4 0.6(3) . . . . ?
S2 C8 N14 C5 -167.04(18) . . . . ?
S4 C1 N9 C11 -173.58(17) . . . . ?
C1 S2 C8 N10 0.9(2) . . . . ?
C1 S2 C8 N14 -179.78(18) . . . . ?
C1 S4 N10 C8 -1.7(2) . . . . ?
C1 N9 C11 C23 -137.9(3) . . . . ?
C1 N9 C11 C30 47.1(4) . . . . ?
C5 C15 C16 C17 0.3(5) . . . . ?
C5 C28 C34 C17 -0.1(5) . . . . ?
C8 S2 C1 S4 -1.87(14) . . . . ?
C8 S2 C1 N9 177.4(2) . . . . ?
N9 C11 C23 C20 -176.8(3) . . . . ?
N9 C11 C30 C19 174.4(3) . . . . ?
N10 S4 C1 S2 2.22(15) . . . . ?
N10 S4 C1 N9 -177.2(2) . . . . ?
N10 C8 N14 C5 12.3(4) . . . . ?
N14 C5 C15 C16 177.0(3) . . . . ?
N14 C5 C28 C34 -177.2(3) . . . . ?
N14 C8 N10 S4 -178.69(18) . . . . ?
C15 C5 N14 C8 17.8(4) . . . . ?
C15 C5 C28 C34 0.5(4) . . . . ?
C15 C16 C17 C34 0.1(5) . . . . ?
C16 C17 C34 C28 -0.2(5) . . . . ?
C23 C11 C30 C19 -0.6(4) . . . . ?
C23 C20 C25 C19 -1.1(5) . . . . ?
C25 C19 C30 C11 2.0(5) . . . . ?
C25 C20 C23 C11 2.5(5) . . . . ?
C28 C5 N14 C8 -164.7(2) . . . . ?
C28 C5 C15 C16 -0.5(4) . . . . ?
C30 C11 C23 C20 -1.6(4) . . . . ?
C30 C19 C25 C20 -1.1(5) . . . . ?

_olex2_date_sample_data_collection 2019-12-19
_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 1.673
_oxdiff_exptl_absorpt_empirical_full_min 0.594
