# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_TPA-BT-IM
_database_code_depnum_ccdc_archive 'CCDC 1953800'
loop_
_audit_author_name
_audit_author_address
TPA-BT-IM
;Shantou University
China
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2019-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H35 N5 S'
_chemical_formula_sum            'C51 H36 N5 S'
_chemical_formula_weight         750.91
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'C H O N Cd'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.242(3)
_cell_length_b                   9.2862(11)
_cell_length_c                   23.902(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.961(18)
_cell_angle_gamma                90
_cell_volume                     4372.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1295
_cell_measurement_temperature    300.85(10)
_cell_measurement_theta_max      49.7080
_cell_measurement_theta_min      3.5310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.2030
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17132
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.944
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.85(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  45.00   0.50    5.00    --    0.00  77.00-180.00  148
  2  ω     46.00  81.00   0.50    5.00    --    0.00  77.00-180.00   70
  3  ω     34.00 109.00   0.50   10.00    --   77.80 -82.00  60.00  150
  4  ω      3.00  98.00   0.50   10.00    --   77.80 -61.00  60.00  190
  5  ω    -12.00  85.00   0.50   10.00    --   77.80 -61.00 150.00  194
  6  ω    -12.00  63.00   0.50   10.00    --   77.80 -45.00 -90.00  150
  7  ω     55.00 167.00   0.50   10.00    --   77.80  15.00  60.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0518373000
_diffrn_orient_matrix_UB_12      -0.0099228000
_diffrn_orient_matrix_UB_13      0.0308208000
_diffrn_orient_matrix_UB_21      -0.0560021000
_diffrn_orient_matrix_UB_22      -0.0387347000
_diffrn_orient_matrix_UB_23      -0.0609896000
_diffrn_orient_matrix_UB_31      0.0168276000
_diffrn_orient_matrix_UB_32      -0.1610651000
_diffrn_orient_matrix_UB_33      0.0128580000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2119
_reflns_number_total             7177
_reflns_odcompleteness_completeness 98.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      0.893
_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)+(0.0910P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.2408
_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:
 C30(H30), C29(H29), C26(H26), C20(H20), C45(H45), C27(H27), C51(H51),
 C14(H14), C37(H37), C35(H35), C21(H21), C15(H15), C17(H17), C49(H49), C50(H50),
  C41(H41), C38(H38), C39(H39), C47(H47), C8(H8), C5(H5), C44(H44), C43(H43),
 C18(H18), C48(H48), C42(H42), C1(H1), C3(H3), C6(H6), C36(H36), C9(H9),
 C12(H12), C10(H10), C11(H11), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.47175(9) 0.60643(19) 0.57347(8) 0.1046(7) Uani 1 1 d . . . . .
N3 N 0.4138(3) 0.4885(5) 0.5398(2) 0.0923(16) Uani 1 1 d . . . . .
N5 N 0.2894(3) -0.1628(5) 0.3824(2) 0.0793(15) Uani 1 1 d . . . . .
N4 N 0.1870(3) -0.1550(6) 0.3892(2) 0.0866(16) Uani 1 1 d . . . . .
N2 N 0.4263(3) 0.7282(5) 0.5887(2) 0.0946(16) Uani 1 1 d . . . . .
N1 N 0.3215(3) 1.2978(6) 0.6889(2) 0.0934(17) Uani 1 1 d . . . . .
C25 C 0.2805(3) 0.3282(6) 0.4868(3) 0.0778(18) Uani 1 1 d . . . . .
C30 C 0.3320(3) 0.2259(7) 0.5008(3) 0.0853(19) Uani 1 1 d . . . . .
H30 H 0.3744 0.2478 0.5298 0.102 Uiso 1 1 calc R . . . .
C40 C 0.2886(3) -0.3978(7) 0.3321(3) 0.0797(18) Uani 1 1 d . . . . .
C33 C 0.1946(3) -0.2831(7) 0.3613(3) 0.0757(18) Uani 1 1 d . . . . .
C29 C 0.3221(3) 0.0940(7) 0.4733(3) 0.0863(19) Uani 1 1 d . . . . .
H29 H 0.3582 0.0294 0.4837 0.104 Uiso 1 1 calc R . . . .
C23 C 0.3548(4) 0.5421(7) 0.5403(3) 0.0767(18) Uani 1 1 d . . . . .
C34 C 0.1395(4) -0.3893(7) 0.3451(3) 0.0785(18) Uani 1 1 d . . . . .
C24 C 0.3622(4) 0.6808(7) 0.5679(3) 0.083(2) Uani 1 1 d . . . . .
C32 C 0.2559(3) -0.2899(7) 0.3572(3) 0.0740(17) Uani 1 1 d . . . . .
C19 C 0.3053(4) 0.7556(7) 0.5700(3) 0.0825(19) Uani 1 1 d . . . . .
C26 C 0.2179(3) 0.2863(6) 0.4444(3) 0.0863(19) Uani 1 1 d . . . . .
H26 H 0.1819 0.3509 0.4342 0.104 Uiso 1 1 calc R . . . .
C22 C 0.2910(3) 0.4724(7) 0.5149(3) 0.0806(18) Uani 1 1 d . . . . .
C31 C 0.2449(4) -0.0884(7) 0.4008(3) 0.0773(18) Uani 1 1 d . . . . .
C46 C 0.3584(3) -0.1277(7) 0.3889(3) 0.0740(17) Uani 1 1 d . . . . .
C28 C 0.2593(3) 0.0539(7) 0.4300(3) 0.0759(17) Uani 1 1 d . . . . .
C20 C 0.2446(3) 0.6899(7) 0.5431(3) 0.093(2) Uani 1 1 d . . . . .
H20 H 0.2057 0.7382 0.5418 0.111 Uiso 1 1 calc R . . . .
C16 C 0.3107(3) 0.8981(7) 0.6005(3) 0.0843(18) Uani 1 1 d . . . . .
C45 C 0.2967(3) -0.3784(7) 0.2783(4) 0.090(2) Uani 1 1 d . . . . .
H45 H 0.2817 -0.2929 0.2573 0.108 Uiso 1 1 calc R . . . .
C27 C 0.2071(3) 0.1534(7) 0.4172(3) 0.0879(19) Uani 1 1 d . . . . .
H27 H 0.1641 0.1298 0.3896 0.105 Uiso 1 1 calc R . . . .
C4 C 0.2623(4) 1.3720(9) 0.6855(3) 0.091(2) Uani 1 1 d . . . . .
C51 C 0.3692(4) -0.0213(7) 0.3543(3) 0.0885(19) Uani 1 1 d . . . . .
H51 H 0.3332 0.0291 0.3266 0.106 Uiso 1 1 calc R . . . .
C14 C 0.2632(3) 1.1285(7) 0.6086(3) 0.095(2) Uani 1 1 d . . . . .
H14 H 0.2278 1.1941 0.5934 0.113 Uiso 1 1 calc R . . . .
C37 C 0.0391(4) -0.6025(8) 0.3212(4) 0.106(2) Uani 1 1 d . . . . .
H37 H 0.0064 -0.6743 0.3134 0.128 Uiso 1 1 calc R . . . .
C35 C 0.0926(4) -0.3860(7) 0.3721(3) 0.098(2) Uani 1 1 d . . . . .
H35 H 0.0944 -0.3111 0.3985 0.118 Uiso 1 1 calc R . . . .
C21 C 0.2373(3) 0.5511(7) 0.5169(3) 0.091(2) Uani 1 1 d . . . . .
H21 H 0.1941 0.5115 0.5002 0.109 Uiso 1 1 calc R . . . .
C15 C 0.2586(3) 0.9983(7) 0.5796(3) 0.095(2) Uani 1 1 d . . . . .
H15 H 0.2202 0.9774 0.5457 0.114 Uiso 1 1 calc R . . . .
C17 C 0.3668(3) 0.9364(7) 0.6516(3) 0.095(2) Uani 1 1 d . . . . .
H17 H 0.4027 0.8720 0.6667 0.114 Uiso 1 1 calc R . . . .
C49 C 0.4883(3) -0.0656(8) 0.4030(3) 0.094(2) Uani 1 1 d . . . . .
H49 H 0.5328 -0.0440 0.4078 0.113 Uiso 1 1 calc R . . . .
C50 C 0.4351(4) 0.0088(7) 0.3618(3) 0.097(2) Uani 1 1 d . . . . .
H50 H 0.4440 0.0808 0.3387 0.117 Uiso 1 1 calc R . . . .
C7 C 0.3846(4) 1.3677(7) 0.7187(3) 0.089(2) Uani 1 1 d . . . . .
C41 C 0.3120(4) -0.5257(8) 0.3623(3) 0.101(2) Uani 1 1 d . . . . .
H41 H 0.3077 -0.5425 0.3991 0.121 Uiso 1 1 calc R . . . .
C13 C 0.3184(4) 1.1642(7) 0.6591(3) 0.093(2) Uani 1 1 d . . . . .
C38 C 0.0847(4) -0.6044(8) 0.2935(3) 0.106(2) Uani 1 1 d . . . . .
H38 H 0.0825 -0.6780 0.2664 0.127 Uiso 1 1 calc R . . . .
C39 C 0.1343(3) -0.4997(8) 0.3046(3) 0.097(2) Uani 1 1 d . . . . .
H39 H 0.1644 -0.5034 0.2847 0.117 Uiso 1 1 calc R . . . .
C47 C 0.4096(4) -0.2061(7) 0.4298(3) 0.101(2) Uani 1 1 d . . . . .
H47 H 0.4005 -0.2797 0.4521 0.121 Uiso 1 1 calc R . . . .
C8 C 0.4328(4) 1.3729(7) 0.6933(3) 0.099(2) Uani 1 1 d . . . . .
H8 H 0.4242 1.3279 0.6564 0.119 Uiso 1 1 calc R . . . .
C5 C 0.2564(4) 1.5160(9) 0.6720(3) 0.105(2) Uani 1 1 d . . . . .
H5 H 0.2913 1.5631 0.6648 0.126 Uiso 1 1 calc R . . . .
C44 C 0.3264(4) -0.4810(10) 0.2543(3) 0.106(2) Uani 1 1 d . . . . .
H44 H 0.3311 -0.4651 0.2176 0.127 Uiso 1 1 calc R . . . .
C43 C 0.3490(4) -0.6084(9) 0.2858(5) 0.108(3) Uani 1 1 d . . . . .
H43 H 0.3692 -0.6788 0.2704 0.130 Uiso 1 1 calc R . . . .
C18 C 0.3706(3) 1.0664(7) 0.6805(3) 0.094(2) Uani 1 1 d . . . . .
H18 H 0.4086 1.0880 0.7146 0.113 Uiso 1 1 calc R . . . .
C48 C 0.4752(4) -0.1715(8) 0.4367(3) 0.116(3) Uani 1 1 d . . . . .
H48 H 0.5112 -0.2212 0.4648 0.139 Uiso 1 1 calc R . . . .
C42 C 0.3417(4) -0.6293(8) 0.3384(5) 0.112(3) Uani 1 1 d . . . . .
H42 H 0.3569 -0.7149 0.3593 0.135 Uiso 1 1 calc R . . . .
C1 C 0.1482(5) 1.5274(13) 0.6785(4) 0.127(3) Uani 1 1 d . . . . .
H1 H 0.1100 1.5803 0.6760 0.153 Uiso 1 1 calc R . . . .
C3 C 0.2094(5) 1.3037(8) 0.6949(3) 0.114(2) Uani 1 1 d . . . . .
H3 H 0.2118 1.2055 0.7030 0.137 Uiso 1 1 calc R . . . .
C6 C 0.1996(6) 1.5919(10) 0.6689(3) 0.125(3) Uani 1 1 d . . . . .
H6 H 0.1969 1.6897 0.6600 0.151 Uiso 1 1 calc R . . . .
C36 C 0.0421(4) -0.4915(9) 0.3613(4) 0.118(2) Uani 1 1 d . . . . .
H36 H 0.0113 -0.4874 0.3805 0.142 Uiso 1 1 calc R . . . .
C9 C 0.4932(4) 1.4426(9) 0.7210(4) 0.124(3) Uani 1 1 d . . . . .
H9 H 0.5257 1.4426 0.7036 0.149 Uiso 1 1 calc R . . . .
C12 C 0.3978(4) 1.4340(7) 0.7742(4) 0.116(3) Uani 1 1 d . . . . .
H12 H 0.3662 1.4295 0.7926 0.139 Uiso 1 1 calc R . . . .
C10 C 0.5057(5) 1.5126(9) 0.7745(5) 0.131(3) Uani 1 1 d . . . . .
H10 H 0.5458 1.5641 0.7926 0.157 Uiso 1 1 calc R . . . .
C11 C 0.4585(5) 1.5065(8) 0.8016(4) 0.136(3) Uani 1 1 d . . . . .
H11 H 0.4676 1.5516 0.8385 0.163 Uiso 1 1 calc R . . . .
C2 C 0.1517(5) 1.3827(14) 0.6921(4) 0.135(3) Uani 1 1 d . . . . .
H2 H 0.1165 1.3377 0.6994 0.162 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 N3 1.618(5) . ?
S1 N2 1.614(5) . ?
N3 C23 1.354(7) . ?
N5 C32 1.393(6) . ?
N5 C31 1.368(7) . ?
N5 C46 1.453(7) . ?
N4 C33 1.402(7) . ?
N4 C31 1.311(7) . ?
N2 C24 1.337(7) . ?
N1 C4 1.410(8) . ?
N1 C7 1.418(8) . ?
N1 C13 1.419(7) . ?
C25 C30 1.393(7) . ?
C25 C26 1.392(7) . ?
C25 C22 1.477(8) . ?
C30 H30 0.9300 . ?
C30 C29 1.368(7) . ?
C40 C32 1.469(8) . ?
C40 C45 1.372(8) . ?
C40 C41 1.382(8) . ?
C33 C34 1.468(8) . ?
C33 C32 1.343(7) . ?
C29 H29 0.9300 . ?
C29 C28 1.399(7) . ?
C23 C24 1.428(8) . ?
C23 C22 1.418(8) . ?
C34 C35 1.375(8) . ?
C34 C39 1.385(8) . ?
C24 C19 1.411(8) . ?
C19 C20 1.353(7) . ?
C19 C16 1.495(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(7) . ?
C22 C21 1.371(7) . ?
C31 C28 1.473(8) . ?
C46 C51 1.362(7) . ?
C46 C47 1.368(7) . ?
C28 C27 1.388(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.416(7) . ?
C16 C15 1.387(7) . ?
C16 C17 1.396(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.381(8) . ?
C27 H27 0.9300 . ?
C4 C5 1.371(8) . ?
C4 C3 1.380(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.372(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(7) . ?
C14 C13 1.374(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(9) . ?
C37 C36 1.393(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(8) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.378(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.376(8) . ?
C49 C48 1.364(8) . ?
C50 H50 0.9300 . ?
C7 C8 1.373(8) . ?
C7 C12 1.393(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(9) . ?
C13 C18 1.375(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.384(8) . ?
C39 H39 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.378(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.388(9) . ?
C43 H43 0.9300 . ?
C43 C42 1.338(9) . ?
C18 H18 0.9300 . ?
C48 H48 0.9300 . ?
C42 H42 0.9300 . ?
C1 H1 0.9300 . ?
C1 C6 1.340(10) . ?
C1 C2 1.378(10) . ?
C3 H3 0.9300 . ?
C3 C2 1.407(9) . ?
C6 H6 0.9300 . ?
C36 H36 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.370(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.383(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(10) . ?
C11 H11 0.9300 . ?
C2 H2 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 100.3(3) . . ?
C23 N3 S1 106.3(4) . . ?
C32 N5 C46 124.6(6) . . ?
C31 N5 C32 105.3(5) . . ?
C31 N5 C46 130.0(6) . . ?
C31 N4 C33 103.5(6) . . ?
C24 N2 S1 107.3(5) . . ?
C4 N1 C7 117.4(6) . . ?
C4 N1 C13 121.7(6) . . ?
C7 N1 C13 120.6(6) . . ?
C30 C25 C22 122.5(6) . . ?
C26 C25 C30 115.8(6) . . ?
C26 C25 C22 121.7(6) . . ?
C25 C30 H30 119.0 . . ?
C29 C30 C25 121.9(6) . . ?
C29 C30 H30 119.0 . . ?
C45 C40 C32 122.5(7) . . ?
C45 C40 C41 117.2(7) . . ?
C41 C40 C32 120.4(7) . . ?
N4 C33 C34 118.2(7) . . ?
C32 C33 N4 111.2(6) . . ?
C32 C33 C34 130.4(7) . . ?
C30 C29 H29 119.1 . . ?
C30 C29 C28 121.8(6) . . ?
C28 C29 H29 119.1 . . ?
N3 C23 C24 113.2(6) . . ?
N3 C23 C22 124.6(6) . . ?
C22 C23 C24 122.2(7) . . ?
C35 C34 C33 120.5(7) . . ?
C35 C34 C39 117.5(7) . . ?
C39 C34 C33 122.0(8) . . ?
N2 C24 C23 112.9(7) . . ?
N2 C24 C19 126.3(6) . . ?
C19 C24 C23 120.8(7) . . ?
N5 C32 C40 120.7(6) . . ?
C33 C32 N5 106.3(6) . . ?
C33 C32 C40 132.9(6) . . ?
C24 C19 C16 122.9(6) . . ?
C20 C19 C24 116.0(6) . . ?
C20 C19 C16 121.1(7) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.7(6) . . ?
C27 C26 H26 118.6 . . ?
C23 C22 C25 124.6(6) . . ?
C21 C22 C25 120.9(6) . . ?
C21 C22 C23 114.5(6) . . ?
N5 C31 C28 124.0(7) . . ?
N4 C31 N5 113.6(6) . . ?
N4 C31 C28 122.3(7) . . ?
C51 C46 N5 119.3(6) . . ?
C51 C46 C47 123.4(7) . . ?
C47 C46 N5 117.3(6) . . ?
C29 C28 C31 124.2(6) . . ?
C27 C28 C29 116.7(6) . . ?
C27 C28 C31 119.0(6) . . ?
C19 C20 H20 118.4 . . ?
C19 C20 C21 123.2(7) . . ?
C21 C20 H20 118.4 . . ?
C15 C16 C19 120.9(6) . . ?
C15 C16 C17 116.7(6) . . ?
C17 C16 C19 122.4(6) . . ?
C40 C45 H45 118.8 . . ?
C40 C45 C44 122.4(7) . . ?
C44 C45 H45 118.8 . . ?
C26 C27 C28 121.0(6) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C5 C4 N1 119.5(8) . . ?
C5 C4 C3 118.5(8) . . ?
C3 C4 N1 122.0(8) . . ?
C46 C51 H51 121.2 . . ?
C46 C51 C50 117.6(6) . . ?
C50 C51 H51 121.2 . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(6) . . ?
C38 C37 H37 120.5 . . ?
C38 C37 C36 119.1(8) . . ?
C36 C37 H37 120.5 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.4(7) . . ?
C36 C35 H35 118.8 . . ?
C22 C21 C20 123.2(6) . . ?
C22 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.2(6) . . ?
C18 C17 H17 118.9 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.3(7) . . ?
C51 C50 C49 121.1(7) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C8 C7 N1 121.0(7) . . ?
C8 C7 C12 119.2(7) . . ?
C12 C7 N1 119.7(8) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(8) . . ?
C42 C41 H41 119.6 . . ?
C14 C13 N1 121.1(7) . . ?
C14 C13 C18 118.1(6) . . ?
C18 C13 N1 120.8(6) . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.7(8) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.7(7) . . ?
C38 C39 H39 119.6 . . ?
C46 C47 H47 121.3 . . ?
C46 C47 C48 117.3(7) . . ?
C48 C47 H47 121.3 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(8) . . ?
C9 C8 H8 119.2 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(9) . . ?
C6 C5 H5 119.5 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.8(8) . . ?
C43 C44 H44 120.6 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.7(8) . . ?
C42 C43 H43 120.2 . . ?
C17 C18 H18 119.8 . . ?
C13 C18 C17 120.3(6) . . ?
C13 C18 H18 119.8 . . ?
C49 C48 C47 121.2(7) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(8) . . ?
C43 C42 H42 119.4 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0(9) . . ?
C2 C1 H1 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0(8) . . ?
C2 C3 H3 120.0 . . ?
C5 C6 H6 119.4 . . ?
C1 C6 C5 121.2(9) . . ?
C1 C6 H6 119.4 . . ?
C37 C36 C35 118.6(8) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(9) . . ?
C10 C9 H9 120.1 . . ?
C7 C12 H12 120.5 . . ?
C11 C12 C7 119.0(8) . . ?
C11 C12 H12 120.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.7(9) . . ?
C11 C10 H10 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.7(9) . . ?
C10 C11 H11 119.6 . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?

_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 -0.949 0.500 326.1 78.3 ?
2 -0.014 0.323 0.762 8.9 0.0 ?
3 0.014 0.677 0.237 8.9 0.0 ?
4 0.500 -0.899 0.000 326.1 78.3 ?
5 0.486 0.177 0.262 8.9 0.0 ?
6 0.514 0.823 0.737 8.9 0.0 ?

_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 1.998
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_TPA-BT-PBI
_database_code_depnum_ccdc_archive 'CCDC 1963799'
loop_
_audit_author_name
_audit_author_address
'Jieji ZHU'
;Shantou University
China
;
_audit_update_record             
;
2019-11-05 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C43 H29 N5 S'
_chemical_formula_sum            'C43 H29 N5 S'
_chemical_formula_weight         647.77
_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.9095(11)
_cell_length_b                   14.4779(7)
_cell_length_c                   25.1029(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.127(7)
_cell_angle_gamma                90
_cell_volume                     6634.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      73.8290
_cell_measurement_theta_min      3.5360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plane
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17364
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.167
_diffrn_reflns_theta_min         3.556
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      102(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  19.00   0.50   12.87    --    0.00 -57.00 -90.00   50
  2  ω    -87.00 -53.00   0.50   12.87    --    0.00 -38.00 -60.00   68
  3  ω    -14.00  63.00   0.50   12.87    --    0.00  38.00 -60.00  154
  4  ω    -84.00 -51.00   0.50   12.87    --    0.00 -57.00 -90.00   66
  5  ω    -25.00  17.00   0.50   12.87    --    0.00 -38.00 -60.00   84
  6  ω     82.00 185.00   0.50   15.00    --   95.80  30.00 150.00  206
  7  ω     12.00 118.00   0.50   15.00    --   95.80 -77.00 -90.00  212
  8  ω     23.00  74.00   0.50   15.00    --   95.80 -61.00  60.00  102
  9  ω     82.00 124.00   0.50   15.00    --   95.80 -77.00  60.00   84
 10  ω     13.00  77.00   0.50   15.00    --   95.80 -77.00  60.00  128
 11  ω    127.00 173.00   0.50   15.00    --   95.80  15.00  30.00   92
 12  ω     75.00 108.00   0.50   15.00    --   95.80  15.00  30.00   66
 13  ω     20.00 118.00   0.50   15.00    --   95.80 -61.00 -90.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0824898000
_diffrn_orient_matrix_UB_12      0.0019584000
_diffrn_orient_matrix_UB_13      0.0291909000
_diffrn_orient_matrix_UB_21      0.0171215000
_diffrn_orient_matrix_UB_22      -0.0407577000
_diffrn_orient_matrix_UB_23      -0.0519468000
_diffrn_orient_matrix_UB_31      0.0054285000
_diffrn_orient_matrix_UB_32      0.0983315000
_diffrn_orient_matrix_UB_33      -0.0220826000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4859
_reflns_number_total             6532
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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         0.508
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.066
_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)+(0.1308P)²+1.1450P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.2007
_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:
 C2(H2), C8(H8), C10(H10), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.46890(3) 0.60936(5) 0.61867(3) 0.0372(2) Uani 1 1 d . . . . .
N1 N 0.25780(11) 0.64746(14) 0.90147(9) 0.0315(5) Uani 1 1 d . . . . .
N2 N 0.91165(11) 0.65765(15) 0.65803(9) 0.0334(5) Uani 1 1 d . . . . .
N3 N 0.44946(12) 0.60090(14) 0.67757(10) 0.0348(5) Uani 1 1 d . . . . .
N4 N 0.27046(11) 0.49244(15) 0.90018(9) 0.0337(5) Uani 1 1 d . . . . .
N5 N 0.55682(11) 0.62151(15) 0.63802(10) 0.0347(5) Uani 1 1 d . . . . .
C1 C 0.51375(13) 0.60694(16) 0.71640(11) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.65504(14) 0.61352(17) 0.78399(11) 0.0326(6) Uani 1 1 d . . . . .
H2 H 0.7016 0.6143 0.8081 0.039 Uiso 1 1 calc R . . . .
C3 C 0.84527(13) 0.64679(17) 0.67379(11) 0.0309(5) Uani 1 1 d . . . . .
C4 C 0.27506(14) 0.74349(17) 0.89991(11) 0.0322(5) Uani 1 1 d . . . . .
C5 C 0.46191(13) 0.59038(16) 0.80086(11) 0.0296(5) Uani 1 1 d . . . . .
C6 C 0.20587(14) 0.61038(18) 0.92606(11) 0.0333(6) Uani 1 1 d . . . . .
C7 C 0.64898(13) 0.62269(16) 0.72883(11) 0.0297(5) Uani 1 1 d . . . . .
C8 C 0.59428(14) 0.60284(16) 0.80623(11) 0.0321(5) Uani 1 1 d . . . . .
H8 H 0.6029 0.5977 0.8443 0.039 Uiso 1 1 calc R . . . .
C9 C 0.98054(13) 0.64811(17) 0.69730(11) 0.0309(5) Uani 1 1 d . . . . .
C10 C 0.39884(13) 0.64535(17) 0.78491(11) 0.0311(5) Uani 1 1 d . . . . .
H10 H 0.3930 0.6849 0.7549 0.037 Uiso 1 1 calc R . . . .
C11 C 0.52313(13) 0.59966(16) 0.77457(11) 0.0291(5) Uani 1 1 d . . . . .
C12 C 0.29466(14) 0.57233(18) 0.88699(11) 0.0324(5) Uani 1 1 d . . . . .
C13 C 0.35202(14) 0.58137(17) 0.85770(11) 0.0314(5) Uani 1 1 d . . . . .
C14 C 0.57556(13) 0.61882(16) 0.69347(11) 0.0296(5) Uani 1 1 d . . . . .
C15 C 0.71472(13) 0.63024(16) 0.70714(11) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.71864(13) 0.68875(17) 0.66387(11) 0.0320(5) Uani 1 1 d . . . . .
H16 H 0.6775 0.7225 0.6457 0.038 Uiso 1 1 calc R . . . .
C17 C 0.21510(13) 0.51416(18) 0.92501(11) 0.0336(6) Uani 1 1 d . . . . .
C18 C 0.78267(13) 0.69731(17) 0.64759(11) 0.0326(6) Uani 1 1 d . . . . .
H18 H 0.7843 0.7371 0.6189 0.039 Uiso 1 1 calc R . . . .
C19 C 0.46801(14) 0.52952(18) 0.84545(11) 0.0333(6) Uani 1 1 d . . . . .
H19 H 0.5092 0.4922 0.8567 0.040 Uiso 1 1 calc R . . . .
C20 C 0.98900(14) 0.67097(17) 0.75293(11) 0.0326(5) Uani 1 1 d . . . . .
H20 H 0.9497 0.6949 0.7643 0.039 Uiso 1 1 calc R . . . .
C21 C 0.90849(14) 0.67140(19) 0.60133(11) 0.0355(6) Uani 1 1 d . . . . .
C22 C 0.34545(13) 0.64171(17) 0.81299(11) 0.0319(5) Uani 1 1 d . . . . .
H22 H 0.3045 0.6797 0.8022 0.038 Uiso 1 1 calc R . . . .
C23 C 1.04157(14) 0.61600(17) 0.68123(11) 0.0329(6) Uani 1 1 d . . . . .
H23 H 1.0373 0.6015 0.6444 0.039 Uiso 1 1 calc R . . . .
C24 C 0.41351(13) 0.52445(17) 0.87288(11) 0.0326(5) Uani 1 1 d . . . . .
H24 H 0.4179 0.4827 0.9017 0.039 Uiso 1 1 calc R . . . .
C25 C 1.10825(14) 0.60564(17) 0.71974(12) 0.0354(6) Uani 1 1 d . . . . .
H25 H 1.1486 0.5854 0.7083 0.042 Uiso 1 1 calc R . . . .
C26 C 0.84057(14) 0.58582(17) 0.71574(11) 0.0332(6) Uani 1 1 d . . . . .
H26 H 0.8808 0.5496 0.7326 0.040 Uiso 1 1 calc R . . . .
C27 C 0.77707(14) 0.57863(17) 0.73247(11) 0.0340(6) Uani 1 1 d . . . . .
H27 H 0.7755 0.5387 0.7612 0.041 Uiso 1 1 calc R . . . .
C28 C 0.34537(14) 0.77488(19) 0.92553(11) 0.0365(6) Uani 1 1 d . . . . .
H28 H 0.3814 0.7336 0.9435 0.044 Uiso 1 1 calc R . . . .
C29 C 1.05590(14) 0.65791(17) 0.79095(12) 0.0358(6) Uani 1 1 d . . . . .
H29 H 1.0606 0.6716 0.8279 0.043 Uiso 1 1 calc R . . . .
C30 C 0.22128(14) 0.80541(19) 0.87346(11) 0.0379(6) Uani 1 1 d . . . . .
H30 H 0.1743 0.7844 0.8566 0.045 Uiso 1 1 calc R . . . .
C31 C 1.11599(14) 0.62485(17) 0.77488(12) 0.0355(6) Uani 1 1 d . . . . .
H31 H 1.1606 0.6158 0.8007 0.043 Uiso 1 1 calc R . . . .
C32 C 0.95151(14) 0.73953(19) 0.58531(12) 0.0380(6) Uani 1 1 d . . . . .
H32 H 0.9824 0.7765 0.6117 0.046 Uiso 1 1 calc R . . . .
C33 C 0.15349(14) 0.6518(2) 0.94824(11) 0.0382(6) Uani 1 1 d . . . . .
H33 H 0.1480 0.7156 0.9489 0.046 Uiso 1 1 calc R . . . .
C34 C 0.36113(16) 0.86819(19) 0.92404(12) 0.0405(6) Uani 1 1 d . . . . .
H34 H 0.4080 0.8893 0.9413 0.049 Uiso 1 1 calc R . . . .
C35 C 0.11007(15) 0.5924(2) 0.96932(12) 0.0437(7) Uani 1 1 d . . . . .
H35 H 0.0736 0.6170 0.9838 0.052 Uiso 1 1 calc R . . . .
C36 C 0.17172(15) 0.4562(2) 0.94756(11) 0.0383(6) Uani 1 1 d . . . . .
H36 H 0.1777 0.3924 0.9479 0.046 Uiso 1 1 calc R . . . .
C37 C 0.30794(17) 0.9305(2) 0.89718(12) 0.0436(7) Uani 1 1 d . . . . .
H37 H 0.3191 0.9929 0.8958 0.052 Uiso 1 1 calc R . . . .
C38 C 0.23754(16) 0.89825(19) 0.87222(13) 0.0424(7) Uani 1 1 d . . . . .
H38 H 0.2013 0.9396 0.8546 0.051 Uiso 1 1 calc R . . . .
C39 C 0.11947(15) 0.4968(2) 0.96942(12) 0.0431(7) Uani 1 1 d . . . . .
H39 H 0.0898 0.4595 0.9846 0.052 Uiso 1 1 calc R . . . .
C40 C 0.86269(17) 0.6175(2) 0.56112(13) 0.0487(8) Uani 1 1 d . . . . .
H40 H 0.8343 0.5717 0.5713 0.058 Uiso 1 1 calc R . . . .
C41 C 0.94780(17) 0.7514(2) 0.53039(14) 0.0509(8) Uani 1 1 d . . . . .
H41 H 0.9768 0.7963 0.5200 0.061 Uiso 1 1 calc R . . . .
C42 C 0.85901(19) 0.6316(3) 0.50613(15) 0.0682(11) Uani 1 1 d . . . . .
H42 H 0.8274 0.5960 0.4793 0.082 Uiso 1 1 calc R . . . .
C43 C 0.90243(18) 0.6986(3) 0.49048(14) 0.0692(12) Uani 1 1 d . . . . .
H43 H 0.9006 0.7075 0.4535 0.083 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 N3 1.619(2) . ?
S1 N5 1.615(2) . ?
N1 C4 1.431(3) . ?
N1 C6 1.396(3) . ?
N1 C12 1.390(3) . ?
N2 C3 1.420(3) . ?
N2 C9 1.420(3) . ?
N2 C21 1.423(3) . ?
N3 C1 1.348(3) . ?
N4 C12 1.318(3) . ?
N4 C17 1.387(3) . ?
N5 C14 1.344(3) . ?
C1 C11 1.428(4) . ?
C1 C14 1.441(3) . ?
C2 H2 0.9300 . ?
C2 C7 1.366(4) . ?
C2 C8 1.411(4) . ?
C3 C18 1.401(3) . ?
C3 C26 1.395(4) . ?
C4 C28 1.393(4) . ?
C4 C30 1.388(3) . ?
C5 C10 1.402(3) . ?
C5 C11 1.481(3) . ?
C5 C19 1.405(4) . ?
C6 C17 1.405(4) . ?
C6 C33 1.392(4) . ?
C7 C14 1.441(3) . ?
C7 C15 1.486(3) . ?
C8 H8 0.9300 . ?
C8 C11 1.373(3) . ?
C9 C20 1.403(4) . ?
C9 C23 1.398(3) . ?
C10 H10 0.9300 . ?
C10 C22 1.375(3) . ?
C12 C13 1.467(3) . ?
C13 C22 1.402(4) . ?
C13 C24 1.395(3) . ?
C15 C16 1.395(4) . ?
C15 C27 1.401(3) . ?
C16 H16 0.9300 . ?
C16 C18 1.381(3) . ?
C17 C36 1.393(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C24 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C29 1.384(4) . ?
C21 C32 1.403(4) . ?
C21 C40 1.386(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C31 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C28 C34 1.386(4) . ?
C29 H29 0.9300 . ?
C29 C31 1.386(4) . ?
C30 H30 0.9300 . ?
C30 C38 1.381(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C41 1.373(4) . ?
C33 H33 0.9300 . ?
C33 C35 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C37 1.388(4) . ?
C35 H35 0.9300 . ?
C35 C39 1.395(4) . ?
C36 H36 0.9300 . ?
C36 C39 1.381(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.396(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C42 1.379(5) . ?
C41 H41 0.9300 . ?
C41 C43 1.369(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.393(6) . ?
C43 H43 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
N5 S1 N3 101.24(12) . . ?
C6 N1 C4 125.3(2) . . ?
C12 N1 C4 128.3(2) . . ?
C12 N1 C6 105.9(2) . . ?
C3 N2 C9 120.9(2) . . ?
C3 N2 C21 119.0(2) . . ?
C9 N2 C21 120.0(2) . . ?
C1 N3 S1 106.18(18) . . ?
C12 N4 C17 105.4(2) . . ?
C14 N5 S1 106.30(17) . . ?
N3 C1 C11 125.6(2) . . ?
N3 C1 C14 113.0(2) . . ?
C11 C1 C14 121.3(2) . . ?
C7 C2 H2 118.3 . . ?
C7 C2 C8 123.4(2) . . ?
C8 C2 H2 118.3 . . ?
C18 C3 N2 120.8(2) . . ?
C26 C3 N2 121.0(2) . . ?
C26 C3 C18 118.2(2) . . ?
C28 C4 N1 120.1(2) . . ?
C30 C4 N1 119.8(2) . . ?
C30 C4 C28 120.1(2) . . ?
C10 C5 C11 121.8(2) . . ?
C10 C5 C19 118.0(2) . . ?
C19 C5 C11 120.0(2) . . ?
N1 C6 C17 105.5(2) . . ?
C33 C6 N1 131.8(3) . . ?
C33 C6 C17 122.6(2) . . ?
C2 C7 C14 115.7(2) . . ?
C2 C7 C15 121.5(2) . . ?
C14 C7 C15 122.8(2) . . ?
C2 C8 H8 118.3 . . ?
C11 C8 C2 123.4(2) . . ?
C11 C8 H8 118.3 . . ?
C20 C9 N2 120.9(2) . . ?
C23 C9 N2 120.6(2) . . ?
C23 C9 C20 118.5(2) . . ?
C5 C10 H10 119.5 . . ?
C22 C10 C5 121.0(2) . . ?
C22 C10 H10 119.5 . . ?
C1 C11 C5 124.0(2) . . ?
C8 C11 C1 115.5(2) . . ?
C8 C11 C5 120.5(2) . . ?
N1 C12 C13 123.2(2) . . ?
N4 C12 N1 113.0(2) . . ?
N4 C12 C13 123.7(2) . . ?
C22 C13 C12 122.3(2) . . ?
C24 C13 C12 118.9(2) . . ?
C24 C13 C22 118.7(2) . . ?
N5 C14 C1 113.3(2) . . ?
N5 C14 C7 126.0(2) . . ?
C7 C14 C1 120.7(2) . . ?
C16 C15 C7 123.4(2) . . ?
C16 C15 C27 117.9(2) . . ?
C27 C15 C7 118.7(2) . . ?
C15 C16 H16 119.5 . . ?
C18 C16 C15 120.9(2) . . ?
C18 C16 H16 119.5 . . ?
N4 C17 C6 110.2(2) . . ?
N4 C17 C36 129.8(3) . . ?
C36 C17 C6 120.0(2) . . ?
C3 C18 H18 119.6 . . ?
C16 C18 C3 120.9(2) . . ?
C16 C18 H18 119.6 . . ?
C5 C19 H19 119.6 . . ?
C24 C19 C5 120.9(2) . . ?
C24 C19 H19 119.6 . . ?
C9 C20 H20 120.0 . . ?
C29 C20 C9 120.0(2) . . ?
C29 C20 H20 120.0 . . ?
C32 C21 N2 120.6(2) . . ?
C40 C21 N2 120.3(3) . . ?
C40 C21 C32 119.1(3) . . ?
C10 C22 C13 120.7(2) . . ?
C10 C22 H22 119.6 . . ?
C13 C22 H22 119.6 . . ?
C9 C23 H23 119.8 . . ?
C25 C23 C9 120.4(2) . . ?
C25 C23 H23 119.8 . . ?
C13 C24 H24 119.7 . . ?
C19 C24 C13 120.6(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C25 H25 119.4 . . ?
C31 C25 C23 121.2(2) . . ?
C31 C25 H25 119.4 . . ?
C3 C26 H26 119.6 . . ?
C27 C26 C3 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C15 C27 H27 119.4 . . ?
C26 C27 C15 121.3(2) . . ?
C26 C27 H27 119.4 . . ?
C4 C28 H28 120.3 . . ?
C34 C28 C4 119.4(3) . . ?
C34 C28 H28 120.3 . . ?
C20 C29 H29 119.4 . . ?
C20 C29 C31 121.2(3) . . ?
C31 C29 H29 119.4 . . ?
C4 C30 H30 120.0 . . ?
C38 C30 C4 120.0(3) . . ?
C38 C30 H30 120.0 . . ?
C25 C31 C29 118.7(2) . . ?
C25 C31 H31 120.6 . . ?
C29 C31 H31 120.6 . . ?
C21 C32 H32 120.2 . . ?
C41 C32 C21 119.6(3) . . ?
C41 C32 H32 120.2 . . ?
C6 C33 H33 121.9 . . ?
C35 C33 C6 116.1(3) . . ?
C35 C33 H33 121.9 . . ?
C28 C34 H34 119.6 . . ?
C28 C34 C37 120.9(3) . . ?
C37 C34 H34 119.6 . . ?
C33 C35 H35 119.1 . . ?
C33 C35 C39 121.9(3) . . ?
C39 C35 H35 119.1 . . ?
C17 C36 H36 121.2 . . ?
C39 C36 C17 117.6(3) . . ?
C39 C36 H36 121.2 . . ?
C34 C37 H37 120.5 . . ?
C34 C37 C38 119.1(3) . . ?
C38 C37 H37 120.5 . . ?
C30 C38 C37 120.5(3) . . ?
C30 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C35 C39 H39 119.1 . . ?
C36 C39 C35 121.7(3) . . ?
C36 C39 H39 119.1 . . ?
C21 C40 H40 119.8 . . ?
C42 C40 C21 120.3(3) . . ?
C42 C40 H40 119.8 . . ?
C32 C41 H41 119.2 . . ?
C43 C41 C32 121.5(3) . . ?
C43 C41 H41 119.2 . . ?
C40 C42 H42 119.8 . . ?
C40 C42 C43 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C43 C42 119.1(3) . . ?
C41 C43 H43 120.5 . . ?
C42 C43 H43 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 2.554
_oxdiff_exptl_absorpt_empirical_full_min 0.534
