# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2488136'
loop_
_audit_author_name
_audit_author_address
TPEPyTCN
;Nanjing University
China
;
_audit_update_record             
;
2025-09-13 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H25 N3 S'
_chemical_formula_weight         603.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   21.659(2)
_cell_length_b                   19.2095(18)
_cell_length_c                   7.3318(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.873(6)
_cell_angle_gamma                90
_cell_volume                     3021.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    6647
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      53.82

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.799
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21144
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         52.991
_diffrn_reflns_theta_full        52.991
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_point_group_measured_fraction_full 0.745
_reflns_number_total             7961
_reflns_number_gt                6149
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.498
_reflns_Friedel_fraction_max     0.497
_reflns_Friedel_fraction_full    0.497

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7961
_refine_ls_number_parameters     830
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.2566
_refine_ls_wR_factor_gt          0.2437
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.30947(19) 0.58410(18) 0.8407(6) 0.0396(9) Uani 1 1 d . . . . .
S2 S 0.6983(2) 0.03186(18) 0.1385(6) 0.0450(10) Uani 1 1 d . . . . .
C22 C 0.4806(7) 0.5772(7) 0.311(2) 0.032(3) Uani 1 1 d . . . . .
C32 C 0.5878(7) 0.6144(6) 0.430(2) 0.033(3) Uani 1 1 d . . . . .
C74 C 0.4283(7) 0.1398(8) 0.6472(19) 0.033(3) Uani 1 1 d . . . . .
C61 C 0.4110(7) 0.1687(7) 0.806(2) 0.037(4) Uani 1 1 d . . . . .
C26 C 0.4187(7) 0.6599(7) 0.795(2) 0.037(4) Uani 1 1 d . . . . .
C18 C 0.7474(7) 0.6979(7) 0.160(2) 0.038(4) Uani 1 1 d . . . . .
H18 H 0.760554 0.744522 0.171292 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5235(7) 0.6964(8) 0.906(2) 0.038(3) Uani 1 1 d . . . . .
H28 H 0.551587 0.717637 0.998829 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5032(7) 0.5489(7) 0.156(2) 0.037(4) Uani 1 1 d . . . . .
H21 H 0.475988 0.524488 0.067572 0.044 Uiso 1 1 calc R U . . .
C67 C 0.5760(7) 0.1120(6) 0.429(2) 0.034(3) Uani 1 1 d . . . . .
C33 C 0.6294(7) 0.6430(7) 0.574(2) 0.036(4) Uani 1 1 d . . . . .
H33 H 0.671828 0.646692 0.559732 0.043 Uiso 1 1 calc R U . . .
N5 N 0.7865(7) -0.1092(8) 0.100(3) 0.065(5) Uani 1 1 d . . . . .
C76 C 0.5109(6) 0.1096(6) 0.453(2) 0.028(3) Uani 1 1 d . . . . .
N4 N 0.1639(7) 0.1746(7) 0.997(2) 0.054(4) Uani 1 1 d . . . . .
C70 C 0.4860(7) 0.0492(7) 0.161(2) 0.035(3) Uani 1 1 d . . . . .
H70 H 0.457168 0.025970 0.074690 0.041 Uiso 1 1 calc R U . . .
C71 C 0.4657(7) 0.0791(7) 0.320(2) 0.035(3) Uani 1 1 d . . . . .
C25 C 0.4376(6) 0.6308(7) 0.6349(19) 0.028(3) Uani 1 1 d . . . . .
C62 C 0.4559(7) 0.2009(7) 0.926(3) 0.045(4) Uani 1 1 d . . . . .
H62 H 0.443651 0.225351 1.026276 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4161(7) 0.5745(7) 0.334(2) 0.032(3) Uani 1 1 d . . . . .
H23 H 0.387085 0.556613 0.238379 0.038 Uiso 1 1 calc R U . . .
C66 C 0.6196(7) 0.1390(7) 0.573(2) 0.036(4) Uani 1 1 d . . . . .
H66 H 0.662017 0.139968 0.558217 0.044 Uiso 1 1 calc R U . . .
C65 C 0.6025(7) 0.1631(8) 0.730(2) 0.042(4) Uani 1 1 d . . . . .
H65 H 0.633287 0.176959 0.826526 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8540(8) 0.6326(8) -0.145(2) 0.044(4) Uani 1 1 d . . . . .
C31 C 0.5239(6) 0.6085(6) 0.4496(19) 0.027(3) Uani 1 1 d . . . . .
N1 N 0.8400(7) 0.6636(8) 0.019(2) 0.059(4) Uani 1 1 d . . . . .
C43 C 0.1084(8) 0.2432(9) 0.751(3) 0.052(4) Uani 1 1 d . . . . .
H43 H 0.124236 0.213126 0.667390 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7054(8) 0.5610(7) 0.126(2) 0.041(4) Uani 1 1 d . . . . .
H15 H 0.691642 0.514614 0.112518 0.049 Uiso 1 1 calc R U . . .
C63 C 0.5186(7) 0.1991(7) 0.907(2) 0.040(4) Uani 1 1 d . . . . .
H63 H 0.548151 0.218792 0.998304 0.048 Uiso 1 1 calc R U . . .
C7 C 0.9135(8) 0.6028(9) -0.142(3) 0.056(5) Uani 1 1 d . . . . .
H7 H 0.942915 0.604007 -0.035440 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7608(7) 0.5809(8) 0.063(3) 0.052(5) Uani 1 1 d . . . . .
H14 H 0.783760 0.547547 0.007226 0.063 Uiso 1 1 calc R U . . .
C29 C 0.5449(7) 0.6672(7) 0.751(2) 0.037(4) Uani 1 1 d . . . . .
C72 C 0.4014(7) 0.0808(7) 0.343(2) 0.035(3) Uani 1 1 d . . . . .
H72 H 0.370963 0.064917 0.248006 0.042 Uiso 1 1 calc R U . . .
C53 C 0.1991(9) 0.1207(9) 1.300(3) 0.054(4) Uani 1 1 d . . . . .
H53 H 0.239993 0.135721 1.293537 0.064 Uiso 1 1 calc R U . . .
C69 C 0.5474(7) 0.0537(7) 0.134(2) 0.039(4) Uani 1 1 d . . . . .
H69 H 0.559905 0.033127 0.028352 0.047 Uiso 1 1 calc R U . . .
C40 C 0.1680(7) 0.5344(8) 0.935(2) 0.040(4) Uani 1 1 d . . . . .
C27 C 0.4618(8) 0.6935(7) 0.921(3) 0.049(5) Uani 1 1 d . . . . .
H27 H 0.447642 0.715399 1.021948 0.059 Uiso 1 1 calc R U . . .
C64 C 0.5377(7) 0.1681(7) 0.754(2) 0.039(4) Uani 1 1 d . . . . .
C83 C 0.8112(8) -0.0597(9) 0.065(3) 0.057(5) Uani 1 1 d . . . . .
C79 C 0.7429(7) 0.1547(8) 0.145(2) 0.044(4) Uani 1 1 d . . . . .
H79 H 0.769331 0.192848 0.132796 0.052 Uiso 1 1 calc R U . . .
C59 C 0.3121(7) 0.1096(7) 0.871(2) 0.042(4) Uani 1 1 d . . . . .
H59 H 0.330887 0.066222 0.855601 0.050 Uiso 1 1 calc R U . . .
C44 C 0.0694(10) 0.2986(11) 0.689(4) 0.082(7) Uani 1 1 d . . . . .
H44 H 0.058943 0.307556 0.562032 0.099 Uiso 1 1 calc R U . . .
C1 C 0.8868(7) 0.7362(8) 0.276(2) 0.044(4) Uani 1 1 d . . . . .
H1 H 0.869530 0.706854 0.357790 0.053 Uiso 1 1 calc R U . . .
N6 N 0.9527(7) 0.0021(9) -0.059(3) 0.072(5) Uani 1 1 d . . . . .
C80 C 0.7579(7) 0.0883(8) 0.103(3) 0.043(4) Uani 1 1 d . . . . .
C4 C 0.9413(9) 0.8220(9) 0.027(4) 0.074(7) Uani 1 1 d . . . . .
H4 H 0.960677 0.850123 -0.053346 0.089 Uiso 1 1 calc R U . . .
C54 C 0.1529(8) 0.1376(8) 1.155(3) 0.050(4) Uani 1 1 d . . . . .
C5 C 0.9033(8) 0.7681(9) -0.040(3) 0.066(6) Uani 1 1 d . . . . .
H5 H 0.895276 0.759139 -0.166826 0.079 Uiso 1 1 calc R U . . .
C84 C 0.9034(8) 0.0012(10) -0.018(3) 0.058(5) Uani 1 1 d . . . . .
C49 C 0.0929(9) 0.1131(9) 1.163(3) 0.060(5) Uani 1 1 d . . . . .
H49 H 0.060148 0.120361 1.066730 0.072 Uiso 1 1 calc R U . . .
C68 C 0.5916(7) 0.0881(8) 0.259(2) 0.038(4) Uani 1 1 d . . . . .
C11 C 0.8142(9) 0.6264(8) -0.295(3) 0.054(5) Uani 1 1 d . . . . .
H11 H 0.773907 0.644563 -0.294747 0.065 Uiso 1 1 calc R U . . .
C58 C 0.3450(7) 0.1700(7) 0.842(2) 0.036(4) Uani 1 1 d . . . . .
C52 C 0.1886(12) 0.0851(10) 1.445(3) 0.075(6) Uani 1 1 d . . . . .
H52 H 0.221207 0.075304 1.540118 0.091 Uiso 1 1 calc R U . . .
C42 C 0.1052(9) 0.5221(9) 0.974(3) 0.063(6) Uani 1 1 d . . . . .
C8 C 0.9272(9) 0.5717(9) -0.302(3) 0.062(6) Uani 1 1 d . . . . .
H8 H 0.967365 0.553550 -0.304393 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2243(7) 0.1743(8) 0.941(3) 0.047(4) Uani 1 1 d . . . . .
N3 N 0.0578(8) 0.5116(9) 1.013(3) 0.073(5) Uani 1 1 d . . . . .
C13 C 0.7831(7) 0.6496(8) 0.082(3) 0.046(4) Uani 1 1 d . . . . .
C45 C 0.0468(9) 0.3397(10) 0.818(5) 0.076(7) Uani 1 1 d . . . . .
H45 H 0.020506 0.376905 0.774844 0.091 Uiso 1 1 calc R U . . .
C48 C 0.1227(7) 0.2342(8) 0.936(2) 0.041(4) Uani 1 1 d . . . . .
C75 C 0.4926(7) 0.1369(7) 0.620(2) 0.036(4) Uani 1 1 d . . . . .
C73 C 0.3847(7) 0.1052(7) 0.501(2) 0.037(4) Uani 1 1 d . . . . .
H73 H 0.342865 0.100120 0.520085 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6703(7) 0.6099(7) 0.210(2) 0.039(4) Uani 1 1 d . . . . .
C56 C 0.2560(8) 0.2362(8) 0.911(2) 0.048(4) Uani 1 1 d . . . . .
H56 H 0.237557 0.279437 0.929350 0.058 Uiso 1 1 calc R U . . .
C34 C 0.6105(7) 0.6651(7) 0.729(2) 0.040(4) Uani 1 1 d . . . . .
H34 H 0.640396 0.679723 0.826826 0.048 Uiso 1 1 calc R U . . .
N2 N 0.2340(7) 0.4287(8) 0.870(3) 0.065(5) Uani 1 1 d . . . . .
C19 C 0.6059(7) 0.5932(7) 0.263(2) 0.033(3) Uani 1 1 d . . . . .
C39 C 0.1865(8) 0.6008(8) 0.928(3) 0.049(4) Uani 1 1 d . . . . .
H39 H 0.155804 0.633794 0.946003 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5648(7) 0.5566(7) 0.133(2) 0.034(3) Uani 1 1 d . . . . .
H20 H 0.579470 0.537089 0.029359 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3153(8) 0.2335(7) 0.855(2) 0.044(4) Uani 1 1 d . . . . .
H57 H 0.334913 0.274815 0.825066 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9503(8) 0.8341(9) 0.212(4) 0.070(7) Uani 1 1 d . . . . .
H3 H 0.975136 0.872423 0.255151 0.084 Uiso 1 1 calc R U . . .
C6 C 0.8766(6) 0.7265(7) 0.086(2) 0.033(3) Uani 1 1 d . . . . .
C35 C 0.3534(8) 0.6594(7) 0.831(2) 0.040(4) Uani 1 1 d . . . . .
C60 C 0.2538(7) 0.1109(8) 0.920(3) 0.046(4) Uani 1 1 d . . . . .
H60 H 0.233460 0.068976 0.940690 0.055 Uiso 1 1 calc R U . . .
C82 C 0.8413(7) 0.0048(8) 0.035(2) 0.047(4) Uani 1 1 d . . . . .
C41 C 0.2049(8) 0.4753(8) 0.899(2) 0.045(4) Uani 1 1 d . . . . .
C24 C 0.3963(7) 0.5975(7) 0.490(2) 0.036(3) Uani 1 1 d . . . . .
H24 H 0.354212 0.591416 0.505196 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6914(7) 0.6780(8) 0.223(2) 0.045(4) Uani 1 1 d . . . . .
H17 H 0.667729 0.711841 0.274718 0.054 Uiso 1 1 calc R U . . .
C37 C 0.2595(8) 0.7003(8) 0.912(3) 0.063(6) Uani 1 1 d . . . . .
H37 H 0.231327 0.733997 0.943637 0.076 Uiso 1 1 calc R U . . .
C50 C 0.0843(12) 0.0766(13) 1.325(5) 0.102(10) Uani 1 1 d . . . . .
H50 H 0.043656 0.062061 1.337301 0.122 Uiso 1 1 calc R U . . .
C30 C 0.5032(7) 0.6340(7) 0.616(2) 0.035(4) Uani 1 1 d . . . . .
C38 C 0.2463(8) 0.6306(8) 0.899(3) 0.048(4) Uani 1 1 d . . . . .
C2 C 0.9259(9) 0.7946(10) 0.336(4) 0.073(7) Uani 1 1 d . . . . .
H2 H 0.934464 0.805247 0.462487 0.088 Uiso 1 1 calc R U . . .
C77 C 0.6546(7) 0.0982(7) 0.211(2) 0.039(4) Uani 1 1 d . . . . .
C36 C 0.3187(8) 0.7154(8) 0.875(3) 0.059(6) Uani 1 1 d . . . . .
H36 H 0.334351 0.761084 0.879129 0.070 Uiso 1 1 calc R U . . .
C9 C 0.8867(14) 0.5668(10) -0.450(3) 0.074(7) Uani 1 1 d . . . . .
H9 H 0.897476 0.543780 -0.554167 0.089 Uiso 1 1 calc R U . . .
C81 C 0.8150(8) 0.0685(8) 0.046(3) 0.054(5) Uani 1 1 d . . . . .
H81 H 0.838717 0.105617 0.009301 0.064 Uiso 1 1 calc R U . . .
C78 C 0.6847(8) 0.1615(9) 0.207(3) 0.054(5) Uani 1 1 d . . . . .
H78 H 0.668171 0.203981 0.241532 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0594(10) 0.3309(10) 1.004(5) 0.092(9) Uani 1 1 d . . . . .
H46 H 0.043378 0.359985 1.089352 0.110 Uiso 1 1 calc R U . . .
C51 C 0.1281(16) 0.0618(10) 1.457(4) 0.099(11) Uani 1 1 d . . . . .
H51 H 0.119470 0.035750 1.558756 0.119 Uiso 1 1 calc R U . . .
C10 C 0.8278(11) 0.5950(11) -0.454(3) 0.068(6) Uani 1 1 d . . . . .
H10 H 0.798333 0.592922 -0.560953 0.082 Uiso 1 1 calc R U . . .
C47 C 0.0988(9) 0.2737(10) 1.056(4) 0.076(7) Uani 1 1 d . . . . .
H47 H 0.108576 0.263357 1.181662 0.091 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 C38 1.734(15) . ?
S1 C35 1.739(16) . ?
S2 C77 1.716(14) . ?
S2 C80 1.732(14) . ?
C22 C21 1.41(2) . ?
C22 C31 1.417(18) . ?
C22 C23 1.43(2) . ?
C32 C19 1.40(2) . ?
C32 C33 1.40(2) . ?
C32 C31 1.415(19) . ?
C74 C61 1.38(2) . ?
C74 C75 1.43(2) . ?
C74 C73 1.49(2) . ?
C61 C62 1.37(2) . ?
C61 C58 1.49(2) . ?
C26 C27 1.38(2) . ?
C26 C25 1.41(2) . ?
C26 C35 1.48(2) . ?
C18 C13 1.38(2) . ?
C18 C17 1.41(2) . ?
C18 H18 0.9400 . ?
C28 C27 1.36(2) . ?
C28 C29 1.40(2) . ?
C28 H28 0.9400 . ?
C21 C20 1.38(2) . ?
C21 H21 0.9400 . ?
C67 C68 1.41(2) . ?
C67 C66 1.42(2) . ?
C67 C76 1.445(18) . ?
C33 C34 1.33(2) . ?
C33 H33 0.9400 . ?
N5 C83 1.14(2) . ?
C76 C71 1.412(19) . ?
C76 C75 1.44(2) . ?
N4 C54 1.41(2) . ?
N4 C55 1.424(19) . ?
N4 C48 1.481(19) . ?
C70 C69 1.38(2) . ?
C70 C71 1.42(2) . ?
C70 H70 0.9400 . ?
C71 C72 1.43(2) . ?
C25 C24 1.44(2) . ?
C25 C30 1.449(19) . ?
C62 C63 1.38(2) . ?
C62 H62 0.9400 . ?
C23 C24 1.35(2) . ?
C23 H23 0.9400 . ?
C66 C65 1.34(2) . ?
C66 H66 0.9400 . ?
C65 C64 1.44(2) . ?
C65 H65 0.9400 . ?
C12 C11 1.31(2) . ?
C12 C7 1.41(2) . ?
C12 N1 1.41(2) . ?
C31 C30 1.440(19) . ?
N1 C13 1.40(2) . ?
N1 C6 1.493(19) . ?
C43 C48 1.36(2) . ?
C43 C44 1.39(3) . ?
C43 H43 0.9400 . ?
C15 C14 1.40(2) . ?
C15 C16 1.40(2) . ?
C15 H15 0.9400 . ?
C63 C64 1.38(2) . ?
C63 H63 0.9400 . ?
C7 C8 1.39(3) . ?
C7 H7 0.9400 . ?
C14 C13 1.41(2) . ?
C14 H14 0.9400 . ?
C29 C30 1.40(2) . ?
C29 C34 1.45(2) . ?
C72 C73 1.35(2) . ?
C72 H72 0.9400 . ?
C53 C52 1.31(3) . ?
C53 C54 1.40(3) . ?
C53 H53 0.9400 . ?
C69 C68 1.40(2) . ?
C69 H69 0.9400 . ?
C40 C39 1.34(2) . ?
C40 C41 1.43(2) . ?
C40 C42 1.45(2) . ?
C27 H27 0.9400 . ?
C64 C75 1.42(2) . ?
C83 C82 1.43(2) . ?
C79 C80 1.36(2) . ?
C79 C78 1.41(2) . ?
C79 H79 0.9400 . ?
C59 C60 1.36(2) . ?
C59 C58 1.39(2) . ?
C59 H59 0.9400 . ?
C44 C45 1.38(3) . ?
C44 H44 0.9400 . ?
C1 C6 1.39(2) . ?
C1 C2 1.44(2) . ?
C1 H1 0.9400 . ?
N6 C84 1.15(2) . ?
C80 C81 1.41(2) . ?
C4 C3 1.36(3) . ?
C4 C5 1.37(3) . ?
C4 H4 0.9400 . ?
C54 C49 1.39(2) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9400 . ?
C84 C82 1.45(2) . ?
C49 C50 1.41(3) . ?
C49 H49 0.9400 . ?
C68 C77 1.47(2) . ?
C11 C10 1.38(3) . ?
C11 H11 0.9400 . ?
C58 C57 1.39(2) . ?
C52 C51 1.40(3) . ?
C52 H52 0.9400 . ?
C42 N3 1.12(2) . ?
C8 C9 1.30(3) . ?
C8 H8 0.9400 . ?
C55 C60 1.39(2) . ?
C55 C56 1.40(2) . ?
C45 C46 1.36(4) . ?
C45 H45 0.9400 . ?
C48 C47 1.32(3) . ?
C73 H73 0.9400 . ?
C16 C17 1.39(2) . ?
C16 C19 1.53(2) . ?
C56 C57 1.40(2) . ?
C56 H56 0.9400 . ?
C34 H34 0.9400 . ?
N2 C41 1.13(2) . ?
C19 C20 1.40(2) . ?
C39 C38 1.46(2) . ?
C39 H39 0.9400 . ?
C20 H20 0.9400 . ?
C57 H57 0.9400 . ?
C3 C2 1.35(3) . ?
C3 H3 0.9400 . ?
C35 C36 1.37(2) . ?
C60 H60 0.9400 . ?
C82 C81 1.36(2) . ?
C24 H24 0.9400 . ?
C17 H17 0.9400 . ?
C37 C38 1.37(2) . ?
C37 C36 1.38(2) . ?
C37 H37 0.9400 . ?
C50 C51 1.29(4) . ?
C50 H50 0.9400 . ?
C2 H2 0.9400 . ?
C77 C78 1.38(2) . ?
C36 H36 0.9400 . ?
C9 C10 1.38(3) . ?
C9 H9 0.9400 . ?
C81 H81 0.9400 . ?
C78 H78 0.9400 . ?
C46 C47 1.41(3) . ?
C46 H46 0.9400 . ?
C51 H51 0.9400 . ?
C10 H10 0.9400 . ?
C47 H47 0.9400 . ?

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
C38 S1 C35 92.0(8) . . ?
C77 S2 C80 92.1(7) . . ?
C21 C22 C31 118.2(14) . . ?
C21 C22 C23 122.2(13) . . ?
C31 C22 C23 119.6(14) . . ?
C19 C32 C33 122.9(14) . . ?
C19 C32 C31 117.3(13) . . ?
C33 C32 C31 119.7(13) . . ?
C61 C74 C75 120.9(14) . . ?
C61 C74 C73 124.4(14) . . ?
C75 C74 C73 114.5(13) . . ?
C62 C61 C74 118.2(14) . . ?
C62 C61 C58 119.3(14) . . ?
C74 C61 C58 122.3(14) . . ?
C27 C26 C25 119.8(14) . . ?
C27 C26 C35 117.1(14) . . ?
C25 C26 C35 123.0(14) . . ?
C13 C18 C17 120.6(14) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C27 C28 C29 119.1(15) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C20 C21 C22 120.6(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C68 C67 C66 124.2(14) . . ?
C68 C67 C76 117.0(13) . . ?
C66 C67 C76 118.8(14) . . ?
C34 C33 C32 121.7(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C71 C76 C75 119.7(13) . . ?
C71 C76 C67 121.5(14) . . ?
C75 C76 C67 118.8(13) . . ?
C54 N4 C55 120.1(14) . . ?
C54 N4 C48 118.2(13) . . ?
C55 N4 C48 117.2(13) . . ?
C69 C70 C71 120.6(14) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 H70 119.7 . . ?
C76 C71 C70 118.2(14) . . ?
C76 C71 C72 120.3(14) . . ?
C70 C71 C72 121.5(14) . . ?
C26 C25 C24 124.6(13) . . ?
C26 C25 C30 117.7(13) . . ?
C24 C25 C30 117.8(13) . . ?
C61 C62 C63 122.9(15) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C24 C23 C22 121.0(14) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C65 C66 C67 122.3(15) . . ?
C65 C66 H66 118.8 . . ?
C67 C66 H66 118.8 . . ?
C66 C65 C64 120.9(16) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C11 C12 C7 118.0(17) . . ?
C11 C12 N1 124.2(17) . . ?
C7 C12 N1 117.7(17) . . ?
C32 C31 C22 121.5(13) . . ?
C32 C31 C30 118.7(12) . . ?
C22 C31 C30 119.8(13) . . ?
C13 N1 C12 120.2(14) . . ?
C13 N1 C6 119.8(13) . . ?
C12 N1 C6 117.2(13) . . ?
C48 C43 C44 118(2) . . ?
C48 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C14 C15 C16 120.2(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C62 C63 C64 120.0(15) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C8 C7 C12 117.8(19) . . ?
C8 C7 H7 121.1 . . ?
C12 C7 H7 121.1 . . ?
C15 C14 C13 121.6(14) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C28 C29 C30 120.3(14) . . ?
C28 C29 C34 122.6(15) . . ?
C30 C29 C34 117.0(14) . . ?
C73 C72 C71 119.5(15) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C52 C53 C54 124(2) . . ?
C52 C53 H53 118.1 . . ?
C54 C53 H53 118.1 . . ?
C70 C69 C68 121.5(14) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C39 C40 C41 124.9(15) . . ?
C39 C40 C42 117.1(15) . . ?
C41 C40 C42 118.0(14) . . ?
C28 C27 C26 123.3(16) . . ?
C28 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C63 C64 C75 119.3(15) . . ?
C63 C64 C65 122.1(15) . . ?
C75 C64 C65 118.6(14) . . ?
N5 C83 C82 176(2) . . ?
C80 C79 C78 114.3(14) . . ?
C80 C79 H79 122.9 . . ?
C78 C79 H79 122.9 . . ?
C60 C59 C58 122.5(14) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C45 C44 C43 118(2) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C6 C1 C2 114.9(18) . . ?
C6 C1 H1 122.5 . . ?
C2 C1 H1 122.5 . . ?
C79 C80 C81 124.4(14) . . ?
C79 C80 S2 110.3(11) . . ?
C81 C80 S2 125.2(12) . . ?
C3 C4 C5 119(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C49 C54 C53 117.6(17) . . ?
C49 C54 N4 118.1(18) . . ?
C53 C54 N4 124.2(16) . . ?
C4 C5 C6 118(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N6 C84 C82 176(2) . . ?
C54 C49 C50 116(2) . . ?
C54 C49 H49 122.1 . . ?
C50 C49 H49 122.1 . . ?
C69 C68 C67 120.4(13) . . ?
C69 C68 C77 118.9(15) . . ?
C67 C68 C77 120.7(14) . . ?
C12 C11 C10 124.0(19) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
C57 C58 C59 118.1(15) . . ?
C57 C58 C61 119.4(13) . . ?
C59 C58 C61 122.5(13) . . ?
C53 C52 C51 119(2) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
N3 C42 C40 177(3) . . ?
C9 C8 C7 123(2) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C60 C55 C56 118.8(15) . . ?
C60 C55 N4 119.2(14) . . ?
C56 C55 N4 122.0(14) . . ?
C18 C13 N1 125.2(14) . . ?
C18 C13 C14 117.8(14) . . ?
N1 C13 C14 116.9(15) . . ?
C46 C45 C44 125(2) . . ?
C46 C45 H45 117.4 . . ?
C44 C45 H45 117.4 . . ?
C47 C48 C43 122.2(18) . . ?
C47 C48 N4 121.5(17) . . ?
C43 C48 N4 116.3(15) . . ?
C64 C75 C74 118.3(14) . . ?
C64 C75 C76 120.0(13) . . ?
C74 C75 C76 121.4(13) . . ?
C72 C73 C74 123.9(14) . . ?
C72 C73 H73 118.1 . . ?
C74 C73 H73 118.1 . . ?
C17 C16 C15 118.0(14) . . ?
C17 C16 C19 118.9(13) . . ?
C15 C16 C19 122.6(13) . . ?
C57 C56 C55 120.1(14) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C33 C34 C29 121.6(15) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C20 C19 C32 121.0(14) . . ?
C20 C19 C16 116.6(13) . . ?
C32 C19 C16 122.4(13) . . ?
C40 C39 C38 130.8(15) . . ?
C40 C39 H39 114.6 . . ?
C38 C39 H39 114.6 . . ?
C21 C20 C19 120.4(14) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C58 C57 C56 120.2(14) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C2 C3 C4 124(2) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C1 C6 C5 123.9(16) . . ?
C1 C6 N1 116.4(14) . . ?
C5 C6 N1 119.4(15) . . ?
C36 C35 C26 127.4(14) . . ?
C36 C35 S1 108.8(13) . . ?
C26 C35 S1 123.8(10) . . ?
C59 C60 C55 120.1(14) . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C81 C82 C83 124.6(15) . . ?
C81 C82 C84 118.1(15) . . ?
C83 C82 C84 117.3(15) . . ?
N2 C41 C40 180(2) . . ?
C23 C24 C25 122.1(13) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C16 C17 C18 121.7(14) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C38 C37 C36 112.4(15) . . ?
C38 C37 H37 123.8 . . ?
C36 C37 H37 123.8 . . ?
C51 C50 C49 125(2) . . ?
C51 C50 H50 117.6 . . ?
C49 C50 H50 117.6 . . ?
C29 C30 C31 120.6(13) . . ?
C29 C30 C25 119.7(13) . . ?
C31 C30 C25 119.4(13) . . ?
C37 C38 C39 123.5(14) . . ?
C37 C38 S1 111.0(13) . . ?
C39 C38 S1 125.5(12) . . ?
C3 C2 C1 120(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C78 C77 C68 125.4(14) . . ?
C78 C77 S2 111.4(12) . . ?
C68 C77 S2 123.1(11) . . ?
C35 C36 C37 115.8(15) . . ?
C35 C36 H36 122.1 . . ?
C37 C36 H36 122.1 . . ?
C8 C9 C10 120(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C82 C81 C80 130.8(15) . . ?
C82 C81 H81 114.6 . . ?
C80 C81 H81 114.6 . . ?
C77 C78 C79 111.9(15) . . ?
C77 C78 H78 124.0 . . ?
C79 C78 H78 124.0 . . ?
C45 C46 C47 113(3) . . ?
C45 C46 H46 123.3 . . ?
C47 C46 H46 123.3 . . ?
C50 C51 C52 119(2) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
C11 C10 C9 117(2) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
C48 C47 C46 123(3) . . ?
C48 C47 H47 118.4 . . ?
C46 C47 H47 118.4 . . ?

_refine_diff_density_max         1.233
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.098



