# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_tbt
_database_code_depnum_ccdc_archive 'CCDC 2052993'
loop_
_audit_author_name
_audit_author_address
TBT
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-03-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H30 N4 S'
_chemical_formula_sum            'C42 H30 N4 S'
_chemical_formula_weight         622.76
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7425(9)
_cell_length_b                   10.2060(9)
_cell_length_c                   21.0198(10)
_cell_angle_alpha                88.896(5)
_cell_angle_beta                 88.323(7)
_cell_angle_gamma                87.919(8)
_cell_volume                     1658.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3477
_cell_measurement_temperature    295.0(3)
_cell_measurement_theta_max      69.1900
_cell_measurement_theta_min      7.7430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82992
_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    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11139
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.241
_diffrn_reflns_theta_min         4.209
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    101.00 177.00   1.00    7.00    --  108.00 111.00  90.00   76
  2  ω    100.00 169.00   1.00    7.00    --  108.00  77.00 120.00   69
  3  ω     77.00 139.00   1.00    7.00    --  108.00 178.00  30.00   62
  4  ω     64.00 129.00   1.00    7.00    --  108.00 -38.00 120.00   65
  5  ω    105.00 138.00   1.00    7.00    --  108.00 -91.00 -30.00   33
  6  ω     86.00 115.00   1.00    7.00    --  108.00-111.00 -90.00   29
  7  ω     78.00 104.00   1.00    7.00    --  108.00 -91.00 -30.00   26
  8  ω     52.00 108.00   1.00    7.00    --  108.00-111.00  30.00   56
  9  ω     41.00 129.00   1.00    7.00    --  108.00 -37.00  52.00   88
 10  ω     47.00 114.00   1.00    7.00    --  108.00-111.00 150.00   67
 11  ω     41.00 124.00   1.00    7.00    --  108.00 -77.00 150.00   83
 12  ω     39.00 130.00   1.00    7.00    --  108.00 -50.00 -30.00   91
 13  ω    112.00 160.00   1.00    7.00    --  108.00  63.00-180.00   48
 14  ω    100.00 141.00   1.00    7.00    --  108.00 111.00-180.00   41
 15  ω     41.00  71.00   1.00    7.00    --  108.00 -38.00-150.00   30
 16  ω     23.00 107.00   1.00    4.00    --   54.00-125.00-150.00   84
 17  ω     24.00  71.00   1.00    4.00    --   54.00-125.00  30.00   47
 18  ω      5.00  32.00   1.00    4.00    --   54.00 -57.00 -90.00   27
 19  ω     -7.00  75.00   1.00    4.00    --   54.00 -57.00  30.00   82
 20  ω     36.00 178.00   1.00    7.00    --  108.00  12.00  90.00  142
 21  ω     29.00  91.00   1.00    4.00    --   54.00  77.00-120.00   62
 22  ω     -5.00  28.00   1.00    2.00    --    0.00  57.00 -90.00   33
 23  ω    -16.00  49.00   1.00    2.00    --    0.00  38.00-150.00   65
 24  ω    -18.00  87.00   1.00    4.00    --   54.00   0.00  90.00  105
 25  ω    -69.00  12.00   1.00    2.00    --    0.00 -57.00  60.00   81
;
_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      0.0105370000
_diffrn_orient_matrix_UB_12      0.1163461000
_diffrn_orient_matrix_UB_13      0.0451747000
_diffrn_orient_matrix_UB_21      0.0578587000
_diffrn_orient_matrix_UB_22      -0.0948981000
_diffrn_orient_matrix_UB_23      0.0537963000
_diffrn_orient_matrix_UB_31      0.1903079000
_diffrn_orient_matrix_UB_32      0.0167529000
_diffrn_orient_matrix_UB_33      -0.0210514000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                4228
_reflns_number_total             6076
_reflns_odcompleteness_completeness 98.55
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0808
_refine_ls_restrained_S_all      1.055
_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)+(0.0795P)²+1.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2078
_refine_ls_wR_factor_ref         0.2265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C21(H21), C11(H11), C18(H18), C3(H3), C29(H29), C17(H17), C6(H6),
 C34(H34), C5(H5), C30(H30), C24(H24), C41(H41), C22(H22), C36(H36), C33(H33),
 C23(H23), C26(H26), C42(H42), C28(H28), C15(H15), C35(H35), C38(H38), C12(H12),
  C32(H32), C39(H39), C27(H27), C40(H40), C2(H2), C20(H20)
;
_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 0.1404(2) 0.0835(2) 0.42376(6) 0.1275(8) Uani 1 1 d . . . . .
N4 N 0.9222(4) 0.4096(3) 0.21325(14) 0.0589(8) Uani 1 1 d . . . . .
N2 N 0.1636(6) 0.1015(5) 0.49903(16) 0.0995(16) Uani 1 1 d . . . . .
N1 N 0.0638(4) 0.0965(3) 0.80551(13) 0.0571(8) Uani 1 1 d . . . . .
N3 N 0.3109(6) 0.1543(5) 0.39486(17) 0.1011(17) Uani 1 1 d . . . . .
C14 C 0.6606(5) 0.2180(4) 0.32992(17) 0.0575(9) Uani 1 1 d . . . . .
H14 H 0.612587 0.135787 0.333081 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3950(6) 0.1963(5) 0.44498(18) 0.0731(13) Uani 1 1 d . . . . .
C21 C -0.2915(6) -0.1252(4) 0.7735(2) 0.0700(11) Uani 1 1 d . . . . .
H21 H -0.320818 -0.185768 0.743494 0.084 Uiso 1 1 calc R U . . .
C19 C -0.0950(4) 0.0303(4) 0.81022(15) 0.0486(8) Uani 1 1 d . . . . .
C11 C 0.6178(6) 0.2964(5) 0.49929(19) 0.0781(14) Uani 1 1 d . . . . .
H11 H 0.722534 0.338256 0.499375 0.094 Uiso 1 1 calc R U . . .
C1 C 0.2946(5) 0.1799(4) 0.62567(16) 0.0524(8) Uani 1 1 d . . . . .
C18 C 0.7124(5) 0.4258(4) 0.37385(19) 0.0678(11) Uani 1 1 d . . . . .
H18 H 0.702711 0.484007 0.407364 0.081 Uiso 1 1 calc R U . . .
C3 C 0.0404(5) 0.1682(4) 0.69464(16) 0.0548(9) Uani 1 1 d . . . . .
H3 H -0.078699 0.179354 0.700409 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3119(5) 0.2603(4) 0.92782(18) 0.0617(10) Uani 1 1 d . . . . .
H29 H 0.363220 0.339992 0.933737 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7988(5) 0.4623(4) 0.31820(19) 0.0660(11) Uani 1 1 d . . . . .
H17 H 0.842221 0.545874 0.314100 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1414(4) 0.1277(3) 0.74578(15) 0.0490(8) Uani 1 1 d . . . . .
C6 C 0.3946(5) 0.1431(4) 0.67760(16) 0.0528(8) Uani 1 1 d . . . . .
H6 H 0.514222 0.135990 0.672344 0.063 Uiso 1 1 calc R U . . .
C34 C 0.7389(7) 0.3401(5) 0.0308(2) 0.0802(13) Uani 1 1 d . . . . .
H34 H 0.698572 0.328219 -0.009901 0.096 Uiso 1 1 calc R U . . .
C5 C 0.3198(4) 0.1171(4) 0.73650(16) 0.0528(8) Uani 1 1 d . . . . .
H5 H 0.389168 0.092344 0.770359 0.063 Uiso 1 1 calc R U . . .
C30 C 0.2296(5) 0.2386(4) 0.87154(17) 0.0560(9) Uani 1 1 d . . . . .
H30 H 0.225161 0.303685 0.839993 0.067 Uiso 1 1 calc R U . . .
C24 C -0.2086(5) 0.0564(4) 0.86097(17) 0.0568(9) Uani 1 1 d . . . . .
H24 H -0.182515 0.119245 0.890357 0.068 Uiso 1 1 calc R U . . .
C41 C 1.3889(7) 0.5955(6) 0.2407(4) 0.107(2) Uani 1 1 d . . . . .
H41 H 1.491984 0.636573 0.247302 0.128 Uiso 1 1 calc R U . . .
C31 C 0.8613(5) 0.3829(4) 0.15177(16) 0.0538(9) Uani 1 1 d . . . . .
C10 C 0.5509(5) 0.2659(4) 0.44127(18) 0.0657(11) Uani 1 1 d . . . . .
C22 C -0.4004(5) -0.1012(4) 0.8245(2) 0.0691(11) Uani 1 1 d . . . . .
H22 H -0.502062 -0.146539 0.829641 0.083 Uiso 1 1 calc R U . . .
C36 C 0.9734(6) 0.3434(5) 0.1023(2) 0.0734(12) Uani 1 1 d . . . . .
H36 H 1.090691 0.329794 0.109480 0.088 Uiso 1 1 calc R U . . .
C37 C 1.0815(5) 0.4722(4) 0.2217(2) 0.0594(9) Uani 1 1 d . . . . .
C33 C 0.6267(6) 0.3736(4) 0.0797(2) 0.0714(11) Uani 1 1 d . . . . .
H33 H 0.508841 0.381177 0.072428 0.086 Uiso 1 1 calc R U . . .
C8 C 0.3114(6) 0.1669(5) 0.50456(18) 0.0747(13) Uani 1 1 d . . . . .
C25 C 0.1534(4) 0.1191(4) 0.86228(15) 0.0485(8) Uani 1 1 d . . . . .
C23 C -0.3596(5) -0.0099(5) 0.86815(19) 0.0668(11) Uani 1 1 d . . . . .
H23 H -0.434212 0.007095 0.902714 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1627(5) 0.0228(4) 0.90967(16) 0.0576(9) Uani 1 1 d . . . . .
H26 H 0.114518 -0.058025 0.903624 0.069 Uiso 1 1 calc R U . . .
C42 C 1.1757(5) 0.4445(5) 0.2748(2) 0.0708(11) Uani 1 1 d . . . . .
H42 H 1.137005 0.382716 0.304493 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8214(4) 0.3757(4) 0.26847(17) 0.0541(9) Uani 1 1 d . . . . .
C28 C 0.3186(5) 0.1651(4) 0.97508(18) 0.0642(10) Uani 1 1 d . . . . .
H28 H 0.373368 0.180496 1.012877 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7512(5) 0.2526(4) 0.27478(16) 0.0545(9) Uani 1 1 d . . . . .
H15 H 0.765194 0.193281 0.241834 0.065 Uiso 1 1 calc R U . . .
C35 C 0.9101(7) 0.3244(5) 0.0423(2) 0.0856(15) Uani 1 1 d . . . . .
H35 H 0.986480 0.300323 0.009305 0.103 Uiso 1 1 calc R U . . .
C7 C 0.3803(5) 0.2064(4) 0.56314(16) 0.0582(10) Uani 1 1 d . . . . .
C38 C 1.1428(5) 0.5622(4) 0.1766(2) 0.0747(13) Uani 1 1 d . . . . .
H38 H 1.081782 0.581912 0.139971 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6394(5) 0.3028(4) 0.38063(17) 0.0585(10) Uani 1 1 d . . . . .
C12 C 0.5351(6) 0.2672(5) 0.55839(19) 0.0759(13) Uani 1 1 d . . . . .
H12 H 0.587934 0.290033 0.595558 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6858(5) 0.3963(4) 0.13966(18) 0.0586(9) Uani 1 1 d . . . . .
H32 H 0.607854 0.420690 0.172166 0.070 Uiso 1 1 calc R U . . .
C39 C 1.2990(7) 0.6224(5) 0.1877(4) 0.100(2) Uani 1 1 d . . . . .
H39 H 1.341520 0.682402 0.157875 0.120 Uiso 1 1 calc R U . . .
C27 C 0.2434(5) 0.0467(4) 0.96590(17) 0.0614(10) Uani 1 1 d . . . . .
H27 H 0.247052 -0.017584 0.997825 0.074 Uiso 1 1 calc R U . . .
C40 C 1.3270(6) 0.5072(6) 0.2846(3) 0.0967(18) Uani 1 1 d . . . . .
H40 H 1.387645 0.489287 0.321536 0.116 Uiso 1 1 calc R U . . .
C2 C 0.1165(5) 0.1918(4) 0.63554(16) 0.0568(9) Uani 1 1 d . . . . .
H2 H 0.047103 0.216250 0.601614 0.068 Uiso 1 1 calc R U . . .
C20 C -0.1382(5) -0.0607(4) 0.76581(18) 0.0577(9) Uani 1 1 d . . . . .
H20 H -0.064544 -0.078201 0.731045 0.069 Uiso 1 1 calc R U . . .


_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 N2 1.612(3) . ?
S1 N3 1.625(4) . ?
N4 C31 1.423(4) . ?
N4 C37 1.426(4) . ?
N4 C16 1.424(4) . ?
N2 C8 1.355(5) . ?
N1 C19 1.424(4) . ?
N1 C4 1.412(4) . ?
N1 C25 1.424(4) . ?
N3 C9 1.340(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C14 C13 1.388(5) . ?
C9 C10 1.422(5) . ?
C9 C8 1.425(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.365(6) . ?
C21 C20 1.382(5) . ?
C19 C24 1.386(5) . ?
C19 C20 1.386(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(5) . ?
C11 C12 1.412(5) . ?
C1 C6 1.394(5) . ?
C1 C7 1.480(4) . ?
C1 C2 1.390(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(5) . ?
C18 C13 1.398(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(5) . ?
C3 C2 1.380(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.386(5) . ?
C29 C28 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.385(5) . ?
C4 C5 1.390(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.377(5) . ?
C34 H34 0.9300 . ?
C34 C33 1.367(6) . ?
C34 C35 1.357(7) . ?
C5 H5 0.9300 . ?
C30 H30 0.9300 . ?
C30 C25 1.393(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.376(5) . ?
C41 H41 0.9300 . ?
C41 C39 1.349(9) . ?
C41 C40 1.366(9) . ?
C31 C36 1.391(5) . ?
C31 C32 1.390(5) . ?
C10 C13 1.478(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.385(6) . ?
C37 C42 1.370(6) . ?
C37 C38 1.392(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.381(5) . ?
C8 C7 1.427(5) . ?
C25 C26 1.387(5) . ?
C23 H23 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.383(5) . ?
C42 H42 0.9300 . ?
C42 C40 1.379(6) . ?
C16 C15 1.389(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(6) . ?
C15 H15 0.9300 . ?
C35 H35 0.9300 . ?
C7 C12 1.370(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.404(7) . ?
C12 H12 0.9300 . ?
C32 H32 0.9300 . ?
C39 H39 0.9300 . ?
C27 H27 0.9300 . ?
C40 H40 0.9300 . ?
C2 H2 0.9300 . ?
C20 H20 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
N2 S1 N3 101.03(19) . . ?
C31 N4 C37 121.9(3) . . ?
C31 N4 C16 119.8(3) . . ?
C16 N4 C37 118.3(3) . . ?
C8 N2 S1 105.9(3) . . ?
C4 N1 C19 121.3(3) . . ?
C4 N1 C25 119.8(3) . . ?
C25 N1 C19 118.7(2) . . ?
C9 N3 S1 106.2(3) . . ?
C15 C14 H14 119.2 . . ?
C15 C14 C13 121.7(3) . . ?
C13 C14 H14 119.2 . . ?
N3 C9 C10 125.0(3) . . ?
N3 C9 C8 113.5(4) . . ?
C10 C9 C8 121.5(4) . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C24 C19 N1 119.2(3) . . ?
C20 C19 N1 121.8(3) . . ?
C20 C19 C24 119.1(3) . . ?
C10 C11 H11 118.3 . . ?
C10 C11 C12 123.3(4) . . ?
C12 C11 H11 118.3 . . ?
C6 C1 C7 119.6(3) . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 C7 122.6(3) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C13 121.1(4) . . ?
C13 C18 H18 119.4 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C3 C4 N1 120.7(3) . . ?
C5 C4 N1 120.7(3) . . ?
C5 C4 C3 118.6(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C35 C34 C33 119.1(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C25 119.9(3) . . ?
C25 C30 H30 120.1 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C39 C41 H41 120.3 . . ?
C39 C41 C40 119.3(5) . . ?
C40 C41 H41 120.3 . . ?
C36 C31 N4 121.6(4) . . ?
C32 C31 N4 120.2(3) . . ?
C32 C31 C36 118.1(4) . . ?
C9 C10 C13 123.6(3) . . ?
C11 C10 C9 115.1(3) . . ?
C11 C10 C13 121.3(3) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(4) . . ?
C23 C22 H22 120.1 . . ?
C31 C36 H36 120.1 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 H36 120.1 . . ?
C42 C37 N4 120.0(4) . . ?
C42 C37 C38 119.2(4) . . ?
C38 C37 N4 120.8(4) . . ?
C34 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C32 C33 H33 119.5 . . ?
N2 C8 C9 113.5(3) . . ?
N2 C8 C7 125.1(3) . . ?
C9 C8 C7 121.4(3) . . ?
C30 C25 N1 120.6(3) . . ?
C26 C25 N1 120.2(3) . . ?
C26 C25 C30 119.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C37 C42 H42 119.6 . . ?
C37 C42 C40 120.7(5) . . ?
C40 C42 H42 119.6 . . ?
C17 C16 N4 120.6(3) . . ?
C17 C16 C15 118.8(3) . . ?
C15 C16 N4 120.5(3) . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C27 C28 H28 120.3 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C34 C35 C36 121.5(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C8 C7 C1 122.7(3) . . ?
C12 C7 C1 121.4(3) . . ?
C12 C7 C8 115.8(3) . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.4(5) . . ?
C39 C38 H38 120.8 . . ?
C14 C13 C18 117.4(3) . . ?
C14 C13 C10 122.8(3) . . ?
C18 C13 C10 119.7(3) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 C11 122.6(4) . . ?
C7 C12 H12 118.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C41 C39 C38 121.6(5) . . ?
C41 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C41 C40 C42 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C42 C40 H40 119.7 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 H2 119.3 . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?

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 N2 C8 C9 -0.4(6) . . . . ?
S1 N2 C8 C7 178.6(5) . . . . ?
S1 N3 C9 C10 -179.0(5) . . . . ?
S1 N3 C9 C8 -0.1(6) . . . . ?
N4 C31 C36 C35 -176.9(4) . . . . ?
N4 C31 C32 C33 178.4(4) . . . . ?
N4 C37 C42 C40 -177.9(4) . . . . ?
N4 C37 C38 C39 179.0(4) . . . . ?
N4 C16 C15 C14 176.8(4) . . . . ?
N2 S1 N3 C9 -0.1(5) . . . . ?
N2 C8 C7 C1 -0.3(8) . . . . ?
N2 C8 C7 C12 177.5(5) . . . . ?
N1 C19 C24 C23 -177.3(4) . . . . ?
N1 C19 C20 C21 178.1(4) . . . . ?
N1 C4 C5 C6 177.7(3) . . . . ?
N1 C25 C26 C27 -177.3(3) . . . . ?
N3 S1 N2 C8 0.3(5) . . . . ?
N3 C9 C10 C11 -178.2(5) . . . . ?
N3 C9 C10 C13 0.9(9) . . . . ?
N3 C9 C8 N2 0.4(7) . . . . ?
N3 C9 C8 C7 -178.7(5) . . . . ?
C9 C10 C13 C14 -42.9(7) . . . . ?
C9 C10 C13 C18 139.8(5) . . . . ?
C9 C8 C7 C1 178.7(5) . . . . ?
C9 C8 C7 C12 -3.5(7) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C19 N1 C4 C3 37.8(5) . . . . ?
C19 N1 C4 C5 -141.4(4) . . . . ?
C19 N1 C25 C30 -138.3(4) . . . . ?
C19 N1 C25 C26 40.4(5) . . . . ?
C19 C24 C23 C22 -1.1(6) . . . . ?
C11 C10 C13 C14 136.2(5) . . . . ?
C11 C10 C13 C18 -41.1(7) . . . . ?
C1 C6 C5 C4 -0.3(6) . . . . ?
C1 C7 C12 C11 -178.5(5) . . . . ?
C18 C17 C16 N4 -174.9(4) . . . . ?
C18 C17 C16 C15 1.8(7) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C29 C30 C25 N1 178.2(3) . . . . ?
C29 C30 C25 C26 -0.6(6) . . . . ?
C29 C28 C27 C26 0.4(6) . . . . ?
C17 C18 C13 C14 1.4(7) . . . . ?
C17 C18 C13 C10 178.8(4) . . . . ?
C17 C16 C15 C14 0.0(6) . . . . ?
C4 N1 C19 C24 -148.2(4) . . . . ?
C4 N1 C19 C20 32.6(5) . . . . ?
C4 N1 C25 C30 48.0(5) . . . . ?
C4 N1 C25 C26 -133.3(4) . . . . ?
C4 C3 C2 C1 -1.9(6) . . . . ?
C6 C1 C7 C8 140.5(4) . . . . ?
C6 C1 C7 C12 -37.2(6) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
C34 C33 C32 C31 -1.3(7) . . . . ?
C30 C29 C28 C27 0.5(6) . . . . ?
C30 C25 C26 C27 1.4(6) . . . . ?
C24 C19 C20 C21 -1.2(6) . . . . ?
C31 N4 C37 C42 -149.7(4) . . . . ?
C31 N4 C37 C38 30.6(6) . . . . ?
C31 N4 C16 C17 -136.0(4) . . . . ?
C31 N4 C16 C15 47.3(5) . . . . ?
C31 C36 C35 C34 -1.8(8) . . . . ?
C10 C9 C8 N2 179.3(5) . . . . ?
C10 C9 C8 C7 0.2(8) . . . . ?
C10 C11 C12 C7 -0.4(9) . . . . ?
C22 C21 C20 C19 -0.5(6) . . . . ?
C36 C31 C32 C33 -1.4(6) . . . . ?
C37 N4 C31 C36 37.7(6) . . . . ?
C37 N4 C31 C32 -142.2(4) . . . . ?
C37 N4 C16 C17 42.8(6) . . . . ?
C37 N4 C16 C15 -133.9(4) . . . . ?
C37 C42 C40 C41 -1.9(7) . . . . ?
C37 C38 C39 C41 -0.3(8) . . . . ?
C33 C34 C35 C36 -1.0(8) . . . . ?
C8 C9 C10 C11 3.0(8) . . . . ?
C8 C9 C10 C13 -177.9(5) . . . . ?
C8 C7 C12 C11 3.6(8) . . . . ?
C25 N1 C19 C24 38.2(5) . . . . ?
C25 N1 C19 C20 -141.0(4) . . . . ?
C25 N1 C4 C3 -148.6(4) . . . . ?
C25 N1 C4 C5 32.2(5) . . . . ?
C25 C26 C27 C28 -1.3(6) . . . . ?
C42 C37 C38 C39 -0.6(6) . . . . ?
C16 N4 C31 C36 -143.5(4) . . . . ?
C16 N4 C31 C32 36.6(5) . . . . ?
C16 N4 C37 C42 31.4(6) . . . . ?
C16 N4 C37 C38 -148.2(4) . . . . ?
C28 C29 C30 C25 -0.4(6) . . . . ?
C15 C14 C13 C18 0.4(6) . . . . ?
C15 C14 C13 C10 -176.8(4) . . . . ?
C35 C34 C33 C32 2.5(7) . . . . ?
C7 C1 C6 C5 -179.8(3) . . . . ?
C7 C1 C2 C3 -179.1(4) . . . . ?
C38 C37 C42 C40 1.8(7) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C13 C18 C17 C16 -2.6(7) . . . . ?
C12 C11 C10 C9 -3.0(8) . . . . ?
C12 C11 C10 C13 177.8(5) . . . . ?
C32 C31 C36 C35 2.9(7) . . . . ?
C39 C41 C40 C42 1.0(9) . . . . ?
C40 C41 C39 C38 0.2(9) . . . . ?
C2 C1 C6 C5 1.1(6) . . . . ?
C2 C1 C7 C8 -40.5(6) . . . . ?
C2 C1 C7 C12 141.8(5) . . . . ?
C2 C3 C4 N1 -176.5(3) . . . . ?
C2 C3 C4 C5 2.7(6) . . . . ?
C20 C21 C22 C23 1.4(7) . . . . ?
C20 C19 C24 C23 1.9(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 0.500 0.500 88.9 11.3 ?

_olex2_date_sample_data_collection 2020-06-28
_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 1.876
_oxdiff_exptl_absorpt_empirical_full_min 0.510
