# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_skar_tpc_s
_database_code_depnum_ccdc_archive 'CCDC 1901425'
loop_
_audit_author_name
_audit_author_address
'Sanjib Kar'
;Associate Professor
India
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H24 N6 S2'
_chemical_formula_sum            'C39 H25 N6 S2'
_chemical_formula_weight         641.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C74 H54 N16 S4 '
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                   8.6895(2)
_cell_length_b                   13.6651(4)
_cell_length_c                   13.7221(3)
_cell_angle_alpha                97.560(2)
_cell_angle_beta                 104.489(2)
_cell_angle_gamma                96.725(2)
_cell_volume                     1544.64(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7518
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      77.3020
_cell_measurement_theta_min      3.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15941
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.997
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  11.72   0.38    5.00    --   -3.56 107.00-108.00  144
  2  ω    101.00 171.68   0.38   20.00    --  105.98 107.00-108.00  186
  3  ω     39.00 112.72   0.38   20.00    --  105.98-107.00 153.00  194
  4  ω    -65.00   5.68   0.38    5.00    --   -3.56 -57.00-150.00  186
  5  ω    -65.00   5.68   0.38    5.00    --   -3.56 -57.00  90.00  186
  6  ω    -65.00   5.68   0.38    5.00    --   -3.56 -57.00 -60.00  186
  7  ω    -68.00  -3.02   0.38    5.00    --   -3.56 -37.00 -30.00  171
  8  ω    -61.00   3.98   0.38    5.00    --    3.56 -37.00-180.00  171
  9  ω    -61.00   3.98   0.38    5.00    --    3.56 -37.00  90.00  171
 10  ω    -35.00  11.74   0.38    5.00    --    3.56 107.00-108.00  123
 11  ω     44.00 116.96   0.38   20.00    --  105.98 -61.00 120.00  192
 12  ω    104.00 171.64   0.38   20.00    --  105.98  15.00 -30.00  178
 13  ω     46.00  98.06   0.38   20.00    --  105.98 -30.00 -30.00  137
 14  ω    103.00 148.22   0.38   20.00    --  105.98  45.00-150.00  119
 15  ω     38.00 106.02   0.38   20.00    --  105.98 -15.00  30.00  179
 16  ω     43.00 108.36   0.38   20.00    --  105.98 -94.00   0.00  172
 17  ω     40.00 105.36   0.38   20.00    --  105.98 -30.00-180.00  172
 18  ω     43.00 108.36   0.38   20.00    --  105.98 -45.00   0.00  172
 19  ω     44.00 113.16   0.38   20.00    --  105.98 -61.00-150.00  182
 20  ω     81.00 108.36   0.38   20.00    --  105.98 -94.00 -30.00   72
 21  ω     45.00 108.08   0.38   20.00    --  105.98 -45.00 -90.00  166
 22  ω    144.00 170.22   0.38   20.00    --  105.98  15.00  60.00   69
 23  ω     66.00 118.06   0.38   20.00    --  105.98-125.00-120.00  137
 24  ω     62.00 108.36   0.38   20.00    --  105.98 -94.00  90.00  122
 25  ω     83.00 108.08   0.38   20.00    --  105.98 -94.00-150.00   66
 26  ω    129.00 169.28   0.38   20.00    --  105.98  30.00 150.00  106
 27  ω     88.00 119.92   0.38   20.00    --  105.98-125.00   0.00   84
 28  ω    103.00 165.70   0.38   20.00    --  105.98  45.00  30.00  165
 29  ω     45.00  71.22   0.38   20.00    --  105.98 -94.00 -30.00   69
 30  ω     43.00  90.88   0.38   20.00    --  105.98-125.00 120.00  126
 31  ω     43.00 108.36   0.38   20.00    --  105.98 -45.00  90.00  172
 32  ω     71.00 106.72   0.38   20.00    --  105.98 -94.00 -90.00   94
 33  ω    113.00 169.24   0.38   20.00    --  105.98  30.00-180.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382432000
_diffrn_orient_matrix_UB_12      -0.1011830000
_diffrn_orient_matrix_UB_13      0.0336865000
_diffrn_orient_matrix_UB_21      -0.0793834000
_diffrn_orient_matrix_UB_22      -0.0480531000
_diffrn_orient_matrix_UB_23      -0.1121840000
_diffrn_orient_matrix_UB_31      0.1631144000
_diffrn_orient_matrix_UB_32      -0.0266530000
_diffrn_orient_matrix_UB_33      -0.0106335000
_diffrn_oxdiff_ac3_digest_frames 
;
01538cd9ee35b2f737fd6ff32a31564f4100025eec2
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01ae2354487d7f875f13d98ea6afac21e5a578
;
_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                4275
_reflns_number_total             5513
_reflns_odcompleteness_completeness 99.73
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.329
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.076
_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)+(0.1240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1912
_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:
 N3(H3), N1(H1), C27(H27), C7(H7), C13(H13), C8(H8), C12(H12), C18(H18),
 C2(H2A), C31(H31), C28(H28), C21(H21), C37(H37), C33(H33), C29(H29), C25(H25),
 C30(H30), C22(H22), C35(H35), C36(H36), C34(H34), C24(H24), C23(H23)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
S2 S 0.70590(9) 0.54986(6) 1.00142(5) 0.0565(2) Uani 1 1 d . . . . .
S1 S 0.28681(14) 0.04320(6) 0.49894(7) 0.0790(3) Uani 1 1 d . . . . .
N4 N 0.5143(2) 0.48058(15) 0.70273(16) 0.0402(5) Uani 1 1 d . . . . .
N2 N 0.2134(3) 0.42273(17) 0.43300(17) 0.0421(5) Uani 1 1 d . . . . .
N3 N 0.3168(2) 0.58811(16) 0.60431(15) 0.0408(5) Uani 1 1 d . . . . .
H3 H 0.3510 0.5329 0.5897 0.049 Uiso 1 1 calc R . . . .
N1 N 0.4488(2) 0.32984(16) 0.54727(16) 0.0428(5) Uani 1 1 d . . . . .
H1 H 0.4579 0.3879 0.5297 0.051 Uiso 1 1 calc R . . . .
C9 C 0.1417(3) 0.49514(19) 0.38618(19) 0.0396(6) Uani 1 1 d . . . . .
C6 C 0.2017(3) 0.33649(19) 0.36334(19) 0.0410(6) Uani 1 1 d . . . . .
C19 C 0.5724(3) 0.3946(2) 0.7229(2) 0.0417(6) Uani 1 1 d . . . . .
C10 C 0.1318(3) 0.59007(19) 0.43529(18) 0.0390(5) Uani 1 1 d . . . . .
C11 C 0.2084(3) 0.62958(18) 0.53958(19) 0.0383(5) Uani 1 1 d . . . . .
C14 C 0.3630(3) 0.65088(19) 0.69872(19) 0.0414(6) Uani 1 1 d . . . . .
C1 C 0.5188(3) 0.31067(19) 0.6421(2) 0.0412(6) Uani 1 1 d . . . . .
C26 C 0.0395(3) 0.6554(2) 0.37235(18) 0.0405(6) Uani 1 1 d . . . . .
C4 C 0.3620(3) 0.24481(19) 0.4835(2) 0.0428(6) Uani 1 1 d . . . . .
C15 C 0.4690(3) 0.63444(19) 0.78779(19) 0.0397(6) Uani 1 1 d . . . . .
C32 C 0.4951(3) 0.7103(2) 0.88119(19) 0.0421(6) Uani 1 1 d . . . . .
C16 C 0.5452(3) 0.54792(19) 0.79094(19) 0.0403(6) Uani 1 1 d . . . . .
C5 C 0.2605(3) 0.24895(19) 0.3857(2) 0.0427(6) Uani 1 1 d . . . . .
C17 C 0.6374(3) 0.5031(2) 0.86965(19) 0.0439(6) Uani 1 1 d . . . . .
C27 C -0.1180(3) 0.6209(2) 0.31072(19) 0.0452(6) Uani 1 1 d . . . . .
H27 H -0.1671 0.5564 0.3096 0.054 Uiso 1 1 calc R . . . .
C7 C 0.1222(3) 0.3599(2) 0.26688(19) 0.0456(6) Uani 1 1 d . . . . .
H7 H 0.0985 0.3172 0.2046 0.055 Uiso 1 1 calc R . . . .
C13 C 0.2790(3) 0.73527(19) 0.6897(2) 0.0452(6) Uani 1 1 d . . . . .
H13 H 0.2884 0.7892 0.7409 0.054 Uiso 1 1 calc R . . . .
C8 C 0.0865(3) 0.4538(2) 0.27980(18) 0.0430(6) Uani 1 1 d . . . . .
H8 H 0.0349 0.4860 0.2282 0.052 Uiso 1 1 calc R . . . .
C12 C 0.1846(3) 0.7218(2) 0.5938(2) 0.0449(6) Uani 1 1 d . . . . .
H12 H 0.1157 0.7647 0.5670 0.054 Uiso 1 1 calc R . . . .
C18 C 0.6530(3) 0.4084(2) 0.8271(2) 0.0456(6) Uani 1 1 d . . . . .
H18 H 0.7068 0.3625 0.8612 0.055 Uiso 1 1 calc R . . . .
C2 C 0.4838(3) 0.2084(2) 0.6391(2) 0.0492(6) Uani 1 1 d . . . . .
H2A H 0.5189 0.1734 0.6921 0.059 Uiso 1 1 calc R . . . .
C3 C 0.3862(3) 0.1680(2) 0.5415(2) 0.0492(6) Uani 1 1 d . . . . .
C20 C 0.2172(3) 0.1586(2) 0.3070(2) 0.0463(6) Uani 1 1 d . . . . .
C31 C 0.1083(3) 0.7527(2) 0.3721(2) 0.0505(7) Uani 1 1 d . . . . .
H31 H 0.2124 0.7771 0.4123 0.061 Uiso 1 1 calc R . . . .
C28 C -0.2002(3) 0.6829(3) 0.2516(2) 0.0574(8) Uani 1 1 d . . . . .
H28 H -0.3042 0.6594 0.2108 0.069 Uiso 1 1 calc R . . . .
C21 C 0.3341(4) 0.1019(2) 0.2894(2) 0.0553(7) Uani 1 1 d . . . . .
H21 H 0.4401 0.1205 0.3288 0.066 Uiso 1 1 calc R . . . .
C37 C 0.6371(3) 0.7771(2) 0.9176(2) 0.0562(7) Uani 1 1 d . . . . .
H37 H 0.7200 0.7717 0.8865 0.067 Uiso 1 1 calc R . . . .
C33 C 0.3732(4) 0.7200(2) 0.9297(2) 0.0589(8) Uani 1 1 d . . . . .
H33 H 0.2771 0.6756 0.9063 0.071 Uiso 1 1 calc R . . . .
C29 C -0.1313(4) 0.7773(3) 0.2524(3) 0.0668(9) Uani 1 1 d . . . . .
H29 H -0.1879 0.8181 0.2123 0.080 Uiso 1 1 calc R . . . .
C25 C 0.0599(4) 0.1276(2) 0.2471(3) 0.0623(8) Uani 1 1 d . . . . .
H25 H -0.0206 0.1633 0.2582 0.075 Uiso 1 1 calc R . . . .
N5 N 0.2774(5) -0.0144(2) 0.6875(3) 0.0897(10) Uani 1 1 d . . . . .
C39 C 0.8841(4) 0.6188(3) 1.0070(2) 0.0678(9) Uani 1 1 d . . . . .
C38 C 0.2801(4) 0.0105(2) 0.6123(3) 0.0657(9) Uani 1 1 d . . . . .
C30 C 0.0239(4) 0.8131(3) 0.3131(3) 0.0652(8) Uani 1 1 d . . . . .
H30 H 0.0710 0.8781 0.3140 0.078 Uiso 1 1 calc R . . . .
N6 N 1.0042(4) 0.6659(3) 1.0124(3) 0.1040(13) Uani 1 1 d . . . . .
C22 C 0.2940(5) 0.0181(3) 0.2138(3) 0.0695(9) Uani 1 1 d . . . . .
H22 H 0.3733 -0.0190 0.2032 0.083 Uiso 1 1 calc R . . . .
C35 C 0.5351(5) 0.8609(3) 1.0469(3) 0.0762(10) Uani 1 1 d . . . . .
H35 H 0.5491 0.9118 1.1020 0.091 Uiso 1 1 calc R . . . .
C36 C 0.6562(4) 0.8513(3) 0.9995(3) 0.0744(10) Uani 1 1 d . . . . .
H36 H 0.7522 0.8958 1.0233 0.089 Uiso 1 1 calc R . . . .
C34 C 0.3937(4) 0.7948(3) 1.0122(3) 0.0703(9) Uani 1 1 d . . . . .
H34 H 0.3119 0.8004 1.0442 0.084 Uiso 1 1 calc R . . . .
C24 C 0.0218(4) 0.0447(3) 0.1716(3) 0.0775(11) Uani 1 1 d . . . . .
H24 H -0.0839 0.0259 0.1316 0.093 Uiso 1 1 calc R . . . .
C23 C 0.1382(5) -0.0108(3) 0.1544(3) 0.0768(10) Uani 1 1 d . . . . .
H23 H 0.1117 -0.0668 0.1034 0.092 Uiso 1 1 calc R . . . .
H2 H 0.245(5) 0.431(3) 0.494(3) 0.092(13) 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
S2 C17 1.761(3) . ?
S2 C39 1.694(4) . ?
S1 C3 1.771(3) . ?
S1 C38 1.687(4) . ?
N4 C19 1.367(3) . ?
N4 C16 1.368(3) . ?
N2 C9 1.376(3) . ?
N2 C6 1.393(3) . ?
N2 H2 0.81(4) . ?
N3 H3 0.8600 . ?
N3 C11 1.355(3) . ?
N3 C14 1.394(3) . ?
N1 H1 0.8600 . ?
N1 C1 1.365(3) . ?
N1 C4 1.372(3) . ?
C9 C10 1.403(3) . ?
C9 C8 1.432(3) . ?
C6 C5 1.396(4) . ?
C6 C7 1.427(4) . ?
C19 C1 1.429(4) . ?
C19 C18 1.403(4) . ?
C10 C11 1.421(3) . ?
C10 C26 1.486(4) . ?
C11 C12 1.441(3) . ?
C14 C15 1.396(4) . ?
C14 C13 1.438(4) . ?
C1 C2 1.388(4) . ?
C26 C27 1.405(4) . ?
C26 C31 1.393(4) . ?
C4 C5 1.421(4) . ?
C4 C3 1.402(4) . ?
C15 C32 1.490(3) . ?
C15 C16 1.422(4) . ?
C32 C37 1.383(4) . ?
C32 C33 1.394(3) . ?
C16 C17 1.428(4) . ?
C5 C20 1.472(3) . ?
C17 C18 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.354(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.341(4) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.395(4) . ?
C20 C21 1.397(4) . ?
C20 C25 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.377(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.355(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.374(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.378(4) . ?
N5 C38 1.132(5) . ?
C39 N6 1.140(5) . ?
C30 H30 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(5) . ?
C35 C34 1.373(5) . ?
C36 H36 0.9300 . ?
C34 H34 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.381(5) . ?
C23 H23 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
C39 S2 C17 100.37(14) . . ?
C38 S1 C3 99.44(15) . . ?
C19 N4 C16 110.2(2) . . ?
C9 N2 C6 111.5(2) . . ?
C9 N2 H2 120(3) . . ?
C6 N2 H2 128(3) . . ?
C11 N3 H3 126.1 . . ?
C11 N3 C14 107.8(2) . . ?
C14 N3 H3 126.1 . . ?
C1 N1 H1 124.3 . . ?
C1 N1 C4 111.5(2) . . ?
C4 N1 H1 124.3 . . ?
N2 C9 C10 125.5(2) . . ?
N2 C9 C8 105.6(2) . . ?
C10 C9 C8 128.8(2) . . ?
N2 C6 C5 126.2(2) . . ?
N2 C6 C7 104.7(2) . . ?
C5 C6 C7 129.1(2) . . ?
N4 C19 C1 115.9(2) . . ?
N4 C19 C18 108.2(2) . . ?
C18 C19 C1 135.1(3) . . ?
C9 C10 C11 124.8(2) . . ?
C9 C10 C26 117.4(2) . . ?
C11 C10 C26 117.7(2) . . ?
N3 C11 C10 126.1(2) . . ?
N3 C11 C12 108.6(2) . . ?
C10 C11 C12 125.3(2) . . ?
N3 C14 C15 126.5(2) . . ?
N3 C14 C13 108.1(2) . . ?
C15 C14 C13 125.4(2) . . ?
N1 C1 C19 116.8(2) . . ?
N1 C1 C2 107.3(2) . . ?
C2 C1 C19 133.8(2) . . ?
C27 C26 C10 121.4(2) . . ?
C31 C26 C10 120.5(2) . . ?
C31 C26 C27 118.1(2) . . ?
N1 C4 C5 121.3(2) . . ?
N1 C4 C3 105.0(2) . . ?
C3 C4 C5 133.3(2) . . ?
C14 C15 C32 117.0(2) . . ?
C14 C15 C16 122.0(2) . . ?
C16 C15 C32 121.0(2) . . ?
C37 C32 C15 120.5(2) . . ?
C37 C32 C33 118.6(2) . . ?
C33 C32 C15 120.8(2) . . ?
N4 C16 C15 118.0(2) . . ?
N4 C16 C17 106.2(2) . . ?
C15 C16 C17 135.3(2) . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 C20 119.8(2) . . ?
C4 C5 C20 118.9(2) . . ?
C16 C17 S2 128.2(2) . . ?
C18 C17 S2 123.3(2) . . ?
C18 C17 C16 108.3(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
C6 C7 H7 125.2 . . ?
C8 C7 C6 109.6(2) . . ?
C8 C7 H7 125.2 . . ?
C14 C13 H13 126.3 . . ?
C12 C13 C14 107.4(2) . . ?
C12 C13 H13 126.3 . . ?
C9 C8 H8 125.7 . . ?
C7 C8 C9 108.5(2) . . ?
C7 C8 H8 125.7 . . ?
C11 C12 H12 125.9 . . ?
C13 C12 C11 108.2(2) . . ?
C13 C12 H12 125.9 . . ?
C19 C18 H18 126.5 . . ?
C17 C18 C19 107.0(2) . . ?
C17 C18 H18 126.5 . . ?
C1 C2 H2A 126.5 . . ?
C1 C2 C3 106.9(3) . . ?
C3 C2 H2A 126.5 . . ?
C4 C3 S1 123.8(2) . . ?
C2 C3 S1 126.6(2) . . ?
C2 C3 C4 109.2(2) . . ?
C21 C20 C5 120.8(3) . . ?
C25 C20 C5 121.4(2) . . ?
C25 C20 C21 117.8(3) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.3(3) . . ?
C36 C37 H37 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
N6 C39 S2 178.8(3) . . ?
N5 C38 S1 177.6(3) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.7 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(3) . . ?
C37 C36 C35 121.0(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C22 C23 C24 119.0(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?

_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 3.336
_oxdiff_exptl_absorpt_empirical_full_min 0.206
