# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbtat
_database_code_depnum_ccdc_archive 'CCDC 2052995'
loop_
_audit_author_name
_audit_author_address
TBAT
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-03-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H38 N4 S'
_chemical_formula_sum            'C56 H38 N4 S'
_chemical_formula_weight         798.96
_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           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                   13.0251(7)
_cell_length_b                   28.5189(13)
_cell_length_c                   13.7274(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.460(7)
_cell_angle_gamma                90
_cell_volume                     4604.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    292.29(12)
_cell_measurement_theta_max      68.8320
_cell_measurement_theta_min      6.2020
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.955
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18048
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.075
_diffrn_reflns_theta_min         3.889
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.29(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    143.00 173.00   1.00   14.00    --  108.00 111.00 150.00   30
  2  ω    104.00 130.00   1.00   14.00    --  108.00 111.00 150.00   26
  3  ω     81.00 120.00   1.00    8.00    --   54.00  77.00  30.00   39
  4  ω     92.00 175.00   1.00   14.00    --  108.00  38.00 -90.00   83
  5  ω    128.00 153.00   1.00   14.00    --  108.00  93.00-133.00   25
  6  ω    112.00 175.00   1.00   14.00    --  108.00 111.00-120.00   63
  7  ω     91.00 121.00   1.00    8.00    --   54.00  19.00-180.00   30
  8  ω     53.00 140.00   1.00   14.00    --  108.00 -25.00-150.00   87
  9  ω     73.00  98.00   1.00   14.00    --  108.00-111.00-180.00   25
 10  ω     36.00  64.00   1.00   14.00    --  108.00-111.00-180.00   28
 11  ω      6.00  69.00   1.00    8.00    --   54.00 -99.00 -90.00   63
 12  ω    -14.00  60.00   1.00    8.00    --   54.00 -57.00   0.00   74
 13  ω     50.00 135.00   1.00   14.00    --  108.00 -25.00  90.00   85
 14  ω     58.00 130.00   1.00   14.00    --  108.00 -63.00 120.00   72
 15  ω     32.00 101.00   1.00    8.00    --   54.00-125.00 120.00   69
 16  ω    -18.00  49.00   1.00    4.00    --    0.00  57.00 150.00   67
 17  ω     19.00  60.00   1.00    4.00    --    0.00  77.00-180.00   41
 18  ω     14.00  39.00   1.00    8.00    --   54.00  19.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0431925000
_diffrn_orient_matrix_UB_12      0.0493322000
_diffrn_orient_matrix_UB_13      -0.0446528000
_diffrn_orient_matrix_UB_21      -0.1082225000
_diffrn_orient_matrix_UB_22      -0.0084236000
_diffrn_orient_matrix_UB_23      0.0164412000
_diffrn_orient_matrix_UB_31      0.0597854000
_diffrn_orient_matrix_UB_32      0.0203658000
_diffrn_orient_matrix_UB_33      0.1149044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4693
_reflns_number_total             8551
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      0.979
_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)+(0.0890P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2013
_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:
 C17(H17), C26(H26), C28(H28), C19(H19), C3(H3), C46(H46), C16(H16), C53(H53),
 C20(H20), C40(H40), C23(H23), C11(H11), C54(H54), C6(H6), C50(H50), C12(H12),
 C38(H38), C24(H24), C41(H41), C5(H5), C13(H13), C31(H31), C32(H32), C47(H47),
 C48(H48), C22(H22), C30(H30), C49(H49), C4(H4), C52(H52), C55(H55), C44(H44),
 C10(H10), C25(H25), C37(H37), C43(H43), C56(H56), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.87025(9) 0.08428(4) 0.51985(10) 0.0834(4) Uani 1 1 d . . . . .
N4 N 0.3917(2) -0.11037(11) 0.3437(3) 0.0628(9) Uani 1 1 d . . . . .
N3 N 0.7896(3) 0.04088(12) 0.5146(3) 0.0649(9) Uani 1 1 d . . . . .
N1 N 1.7219(2) 0.19963(10) 1.2545(3) 0.0575(8) Uani 1 1 d . . . . .
N2 N 0.9683(2) 0.08004(12) 0.6407(3) 0.0655(9) Uani 1 1 d . . . . .
C51 C 0.3385(3) -0.14843(14) 0.3692(3) 0.0585(10) Uani 1 1 d . . . . .
C17 C 1.5437(3) 0.19094(12) 1.0933(3) 0.0550(9) Uani 1 1 d . . . . .
H17 H 1.559331 0.218390 1.065656 0.066 Uiso 1 1 calc R U . . .
C26 C 1.8064(3) 0.26874(14) 1.2153(4) 0.0691(12) Uani 1 1 d . . . . .
H26 H 1.856222 0.249483 1.201471 0.083 Uiso 1 1 calc R U . . .
C28 C 1.9080(3) 0.19131(13) 1.4052(3) 0.0544(9) Uani 1 1 d . . . . .
H28 H 1.893042 0.217526 1.437312 0.065 Uiso 1 1 calc R U . . .
C19 C 1.5914(3) 0.13509(14) 1.2332(3) 0.0641(11) Uani 1 1 d . . . . .
H19 H 1.639732 0.124572 1.301856 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8381(2) 0.01945(12) 0.6111(3) 0.0462(8) Uani 1 1 d . . . . .
C34 C 0.9402(2) 0.04263(12) 0.6844(3) 0.0476(8) Uani 1 1 d . . . . .
C3 C 1.2031(3) 0.14126(14) 1.0854(3) 0.0633(11) Uani 1 1 d . . . . .
H3 H 1.268652 0.157282 1.130331 0.076 Uiso 1 1 calc R U . . .
C46 C 0.3175(3) -0.04988(14) 0.2063(4) 0.0612(10) Uani 1 1 d . . . . .
H46 H 0.319707 -0.028785 0.258878 0.073 Uiso 1 1 calc R U . . .
C16 C 1.4442(3) 0.16626(12) 1.0329(3) 0.0548(9) Uani 1 1 d . . . . .
H16 H 1.394403 0.177539 0.965494 0.066 Uiso 1 1 calc R U . . .
C53 C 0.1715(5) -0.1927(2) 0.3373(7) 0.121(2) Uani 1 1 d . . . . .
H53 H 0.093357 -0.196482 0.299054 0.145 Uiso 1 1 calc R U . . .
C20 C 1.4931(3) 0.11034(14) 1.1725(3) 0.0637(11) Uani 1 1 d . . . . .
H20 H 1.477427 0.083036 1.200571 0.076 Uiso 1 1 calc R U . . .
C42 C 0.4933(3) -0.08944(12) 0.4213(3) 0.0513(9) Uani 1 1 d . . . . .
C40 C 0.6730(3) -0.05292(12) 0.4615(3) 0.0490(8) Uani 1 1 d . . . . .
H40 H 0.727090 -0.043271 0.438439 0.059 Uiso 1 1 calc R U . . .
C23 C 1.6620(4) 0.32658(16) 1.2550(3) 0.0775(14) Uani 1 1 d . . . . .
H23 H 1.612270 0.346120 1.268291 0.093 Uiso 1 1 calc R U . . .
C11 C 1.3147(3) -0.00059(15) 0.7761(3) 0.0604(10) Uani 1 1 d . . . . .
H11 H 1.315888 -0.021981 0.725475 0.073 Uiso 1 1 calc R U . . .
C21 C 1.7270(3) 0.24915(12) 1.2442(3) 0.0520(9) Uani 1 1 d . . . . .
C45 C 0.3514(3) -0.09568(13) 0.2334(3) 0.0545(9) Uani 1 1 d . . . . .
C9 C 1.2107(2) 0.04172(11) 0.8586(3) 0.0417(7) Uani 1 1 d . . . . .
C54 C 0.2307(7) -0.2244(2) 0.4134(6) 0.119(2) Uani 1 1 d . . . . .
H54 H 0.194798 -0.249499 0.429339 0.143 Uiso 1 1 calc R U . . .
C8 C 1.1091(2) 0.05118(11) 0.8670(3) 0.0425(8) Uani 1 1 d . . . . .
C6 C 1.0058(3) 0.09427(13) 0.9539(3) 0.0532(9) Uani 1 1 d . . . . .
H6 H 0.938843 0.078813 0.910235 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3478(3) -0.12648(15) 0.1551(4) 0.0694(11) Uani 1 1 d . . . . .
H50 H 0.370887 -0.157407 0.172848 0.083 Uiso 1 1 calc R U . . .
C12 C 1.4160(3) 0.02143(15) 0.8465(3) 0.0636(11) Uani 1 1 d . . . . .
H12 H 1.484041 0.014203 0.843182 0.076 Uiso 1 1 calc R U . . .
C38 C 0.9579(2) -0.01081(12) 0.8220(3) 0.0478(8) Uani 1 1 d . . . . .
H38 H 0.994921 -0.021770 0.892454 0.057 Uiso 1 1 calc R U . . .
C18 C 1.6188(2) 0.17534(12) 1.1929(3) 0.0479(8) Uani 1 1 d . . . . .
C24 C 1.7412(4) 0.34578(15) 1.2264(4) 0.0818(15) Uani 1 1 d . . . . .
H24 H 1.745896 0.378117 1.220542 0.098 Uiso 1 1 calc R U . . .
C2 C 1.2094(2) 0.10792(11) 1.0107(3) 0.0462(8) Uani 1 1 d . . . . .
C14 C 1.3135(2) 0.06507(11) 0.9286(3) 0.0433(8) Uani 1 1 d . . . . .
C41 C 0.5757(3) -0.07497(12) 0.3899(3) 0.0491(8) Uani 1 1 d . . . . .
H41 H 0.565358 -0.080178 0.319384 0.059 Uiso 1 1 calc R U . . .
C1 C 1.3117(2) 0.09846(11) 1.0030(3) 0.0451(8) Uani 1 1 d . . . . .
C5 C 1.0041(3) 0.12647(14) 1.0262(3) 0.0670(11) Uani 1 1 d . . . . .
H5 H 0.936629 0.132771 1.031498 0.080 Uiso 1 1 calc R U . . .
C13 C 1.4146(3) 0.05324(13) 0.9195(3) 0.0541(9) Uani 1 1 d . . . . .
H13 H 1.482303 0.067744 0.965022 0.065 Uiso 1 1 calc R U . . .
C31 C 1.9530(4) 0.11322(16) 1.3129(4) 0.0815(14) Uani 1 1 d . . . . .
H31 H 1.968541 0.086796 1.281820 0.098 Uiso 1 1 calc R U . . .
C32 C 1.8492(3) 0.13490(14) 1.2627(3) 0.0609(10) Uani 1 1 d . . . . .
H32 H 1.794490 0.122796 1.198376 0.073 Uiso 1 1 calc R U . . .
C47 C 0.2798(3) -0.03543(16) 0.0992(4) 0.0734(13) Uani 1 1 d . . . . .
H47 H 0.257214 -0.004508 0.080525 0.088 Uiso 1 1 calc R U . . .
C7 C 1.1073(2) 0.08352(11) 0.9432(3) 0.0442(8) Uani 1 1 d . . . . .
C48 C 0.2759(3) -0.06599(18) 0.0229(4) 0.0749(12) Uani 1 1 d . . . . .
H48 H 0.250108 -0.056260 -0.048387 0.090 Uiso 1 1 calc R U . . .
C22 C 1.6545(3) 0.27845(13) 1.2644(3) 0.0630(11) Uani 1 1 d . . . . .
H22 H 1.600370 0.265958 1.284354 0.076 Uiso 1 1 calc R U . . .
C30 C 2.0345(3) 0.13028(17) 1.4090(4) 0.0862(16) Uani 1 1 d . . . . .
H30 H 2.104752 0.115518 1.442717 0.103 Uiso 1 1 calc R U . . .
C27 C 1.8255(2) 0.17460(11) 1.3071(3) 0.0449(8) Uani 1 1 d . . . . .
C49 C 0.3099(4) -0.11128(19) 0.0505(4) 0.0811(13) Uani 1 1 d . . . . .
H49 H 0.307309 -0.132191 -0.002496 0.097 Uiso 1 1 calc R U . . .
C4 C 1.1048(3) 0.15036(15) 1.0932(4) 0.0724(12) Uani 1 1 d . . . . .
H4 H 1.103679 0.172380 1.142664 0.087 Uiso 1 1 calc R U . . .
C52 C 0.2231(3) -0.15437(17) 0.3138(5) 0.0895(16) Uani 1 1 d . . . . .
H52 H 0.179741 -0.132967 0.261030 0.107 Uiso 1 1 calc R U . . .
C15 C 1.4180(2) 0.12530(11) 1.0712(3) 0.0465(8) Uani 1 1 d . . . . .
C55 C 0.3448(6) -0.2184(2) 0.4658(5) 0.126(2) Uani 1 1 d . . . . .
H55 H 0.387797 -0.240075 0.517944 0.151 Uiso 1 1 calc R U . . .
C44 C 0.6100(3) -0.06036(14) 0.5994(3) 0.0623(10) Uani 1 1 d . . . . .
H44 H 0.621922 -0.056544 0.670802 0.075 Uiso 1 1 calc R U . . .
C39 C 0.6915(3) -0.04485(12) 0.5674(3) 0.0465(8) Uani 1 1 d . . . . .
C10 C 1.2158(3) 0.00904(13) 0.7813(3) 0.0539(9) Uani 1 1 d . . . . .
H10 H 1.149523 -0.005812 0.733896 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7963(2) -0.02060(11) 0.6442(3) 0.0447(8) Uani 1 1 d . . . . .
C25 C 1.8128(4) 0.31700(15) 1.2068(4) 0.0831(14) Uani 1 1 d . . . . .
H25 H 1.866977 0.329760 1.187287 0.100 Uiso 1 1 calc R U . . .
C37 C 0.8570(3) -0.03427(12) 0.7485(3) 0.0470(8) Uani 1 1 d . . . . .
H37 H 0.831690 -0.060129 0.773287 0.056 Uiso 1 1 calc R U . . .
C33 C 1.0014(2) 0.02716(11) 0.7918(3) 0.0434(8) Uani 1 1 d . . . . .
C43 C 0.5102(3) -0.08165(15) 0.5260(3) 0.0678(12) Uani 1 1 d . . . . .
H43 H 0.454744 -0.090610 0.547998 0.081 Uiso 1 1 calc R U . . .
C56 C 0.3992(4) -0.18116(18) 0.4444(4) 0.0921(17) Uani 1 1 d . . . . .
H56 H 0.477755 -0.178311 0.481425 0.111 Uiso 1 1 calc R U . . .
C29 C 2.0111(3) 0.16908(16) 1.4543(4) 0.0741(13) Uani 1 1 d . . . . .
H29 H 2.065832 0.180567 1.519305 0.089 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 N3 1.605(3) . ?
S1 N2 1.606(3) . ?
N4 C51 1.411(4) . ?
N4 C42 1.425(4) . ?
N4 C45 1.435(5) . ?
N3 C35 1.345(4) . ?
N1 C21 1.424(4) . ?
N1 C18 1.423(4) . ?
N1 C27 1.419(4) . ?
N2 C34 1.349(4) . ?
C51 C52 1.372(5) . ?
C51 C56 1.364(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.392(4) . ?
C17 C18 1.369(5) . ?
C26 H26 0.9300 . ?
C26 C21 1.375(5) . ?
C26 C25 1.387(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.398(4) . ?
C28 C29 1.371(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(4) . ?
C19 C18 1.385(5) . ?
C35 C34 1.439(4) . ?
C35 C36 1.421(4) . ?
C34 C33 1.412(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.427(5) . ?
C3 C4 1.354(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.378(5) . ?
C46 C47 1.397(6) . ?
C16 H16 0.9300 . ?
C16 C15 1.383(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.347(8) . ?
C53 C52 1.391(7) . ?
C20 H20 0.9300 . ?
C20 C15 1.379(5) . ?
C42 C41 1.380(5) . ?
C42 C43 1.376(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(4) . ?
C40 C39 1.386(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(7) . ?
C23 C22 1.386(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.404(5) . ?
C11 C10 1.350(5) . ?
C21 C22 1.376(5) . ?
C45 C50 1.373(5) . ?
C9 C8 1.402(4) . ?
C9 C14 1.433(4) . ?
C9 C10 1.435(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.355(8) . ?
C8 C7 1.402(5) . ?
C8 C33 1.503(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.359(5) . ?
C6 C7 1.426(4) . ?
C50 H50 0.9300 . ?
C50 C49 1.373(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.432(4) . ?
C38 C33 1.366(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.353(7) . ?
C2 C1 1.407(4) . ?
C2 C7 1.433(4) . ?
C14 C1 1.405(5) . ?
C14 C13 1.416(5) . ?
C41 H41 0.9300 . ?
C1 C15 1.505(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.412(5) . ?
C13 H13 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.373(5) . ?
C31 C30 1.378(6) . ?
C32 H32 0.9300 . ?
C32 C27 1.382(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.347(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(6) . ?
C22 H22 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.366(6) . ?
C49 H49 0.9300 . ?
C4 H4 0.9300 . ?
C52 H52 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.375(6) . ?
C44 H44 0.9300 . ?
C44 C39 1.385(5) . ?
C44 C43 1.396(4) . ?
C39 C36 1.488(4) . ?
C10 H10 0.9300 . ?
C36 C37 1.361(5) . ?
C25 H25 0.9300 . ?
C37 H37 0.9300 . ?
C43 H43 0.9300 . ?
C56 H56 0.9300 . ?
C29 H29 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
N3 S1 N2 101.72(16) . . ?
C51 N4 C42 122.3(3) . . ?
C51 N4 C45 119.4(3) . . ?
C42 N4 C45 117.9(3) . . ?
C35 N3 S1 106.5(2) . . ?
C18 N1 C21 119.8(3) . . ?
C27 N1 C21 118.4(3) . . ?
C27 N1 C18 120.4(3) . . ?
C34 N2 S1 105.8(2) . . ?
C52 C51 N4 119.7(4) . . ?
C56 C51 N4 121.8(3) . . ?
C56 C51 C52 118.4(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0(4) . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C18 C19 H19 119.6 . . ?
N3 C35 C34 112.5(3) . . ?
N3 C35 C36 126.7(3) . . ?
C36 C35 C34 120.8(3) . . ?
N2 C34 C35 113.5(3) . . ?
N2 C34 C33 124.9(3) . . ?
C33 C34 C35 121.6(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C3 C2 122.2(3) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.3 . . ?
C54 C53 H53 118.8 . . ?
C54 C53 C52 122.4(5) . . ?
C52 C53 H53 118.8 . . ?
C19 C20 H20 119.3 . . ?
C15 C20 C19 121.4(3) . . ?
C15 C20 H20 119.3 . . ?
C41 C42 N4 119.3(3) . . ?
C43 C42 N4 121.9(3) . . ?
C43 C42 C41 118.8(3) . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.1(3) . . ?
C39 C40 H40 119.4 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 121.1(4) . . ?
C22 C23 H23 119.5 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C26 C21 N1 120.3(3) . . ?
C26 C21 C22 118.5(4) . . ?
C22 C21 N1 121.1(4) . . ?
C46 C45 N4 119.4(4) . . ?
C50 C45 N4 120.8(4) . . ?
C50 C45 C46 119.8(4) . . ?
C8 C9 C14 119.9(3) . . ?
C8 C9 C10 122.0(3) . . ?
C14 C9 C10 118.1(3) . . ?
C53 C54 H54 121.4 . . ?
C53 C54 C55 117.2(5) . . ?
C55 C54 H54 121.4 . . ?
C9 C8 C33 119.4(3) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 C33 120.2(3) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 H6 119.1 . . ?
C45 C50 H50 120.2 . . ?
C49 C50 C45 119.5(4) . . ?
C49 C50 H50 120.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
C33 C38 C37 122.1(3) . . ?
C17 C18 N1 121.5(3) . . ?
C17 C18 C19 118.2(3) . . ?
C19 C18 N1 120.4(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 119.0(4) . . ?
C25 C24 H24 120.5 . . ?
C3 C2 C7 117.7(3) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 C7 120.2(3) . . ?
C1 C14 C9 120.0(3) . . ?
C1 C14 C13 122.2(3) . . ?
C13 C14 C9 117.8(3) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 C42 120.9(3) . . ?
C40 C41 H41 119.5 . . ?
C2 C1 C15 120.2(3) . . ?
C14 C1 C2 119.8(3) . . ?
C14 C1 C15 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C32 C31 H31 119.7 . . ?
C32 C31 C30 120.6(4) . . ?
C30 C31 H31 119.7 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C27 120.4(4) . . ?
C27 C32 H32 119.8 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 C2 119.6(3) . . ?
C6 C7 C2 118.2(3) . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C28 C27 N1 119.2(3) . . ?
C32 C27 N1 122.1(3) . . ?
C32 C27 C28 118.7(3) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 C50 121.1(5) . . ?
C48 C49 H49 119.4 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C51 C52 C53 119.4(5) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C16 C15 C1 120.3(3) . . ?
C20 C15 C16 117.4(3) . . ?
C20 C15 C1 122.3(3) . . ?
C54 C55 H55 118.9 . . ?
C54 C55 C56 122.2(6) . . ?
C56 C55 H55 118.9 . . ?
C39 C44 H44 119.6 . . ?
C39 C44 C43 120.9(4) . . ?
C43 C44 H44 119.6 . . ?
C40 C39 C36 120.9(3) . . ?
C44 C39 C40 117.9(3) . . ?
C44 C39 C36 121.2(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C35 C36 C39 120.5(3) . . ?
C37 C36 C35 115.9(3) . . ?
C37 C36 C39 123.6(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.5 . . ?
C38 C37 H37 118.3 . . ?
C36 C37 C38 123.3(3) . . ?
C36 C37 H37 118.3 . . ?
C34 C33 C8 121.0(3) . . ?
C38 C33 C34 116.3(3) . . ?
C38 C33 C8 122.7(3) . . ?
C42 C43 C44 120.4(3) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C51 C56 C55 120.3(5) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N3 C35 C34 1.5(4) . . . . ?
S1 N3 C35 C36 179.5(3) . . . . ?
S1 N2 C34 C35 1.2(4) . . . . ?
S1 N2 C34 C33 -177.5(3) . . . . ?
N4 C51 C52 C53 178.2(5) . . . . ?
N4 C51 C56 C55 -178.7(5) . . . . ?
N4 C42 C41 C40 177.4(3) . . . . ?
N4 C42 C43 C44 -178.9(4) . . . . ?
N4 C45 C50 C49 -179.4(4) . . . . ?
N3 S1 N2 C34 -0.3(3) . . . . ?
N3 C35 C34 N2 -1.9(5) . . . . ?
N3 C35 C34 C33 176.9(3) . . . . ?
N3 C35 C36 C39 3.2(6) . . . . ?
N3 C35 C36 C37 -176.2(3) . . . . ?
N1 C21 C22 C23 179.2(3) . . . . ?
N2 S1 N3 C35 -0.8(3) . . . . ?
N2 C34 C33 C8 -2.5(6) . . . . ?
N2 C34 C33 C38 178.4(4) . . . . ?
C51 N4 C42 C41 141.5(4) . . . . ?
C51 N4 C42 C43 -40.8(6) . . . . ?
C51 N4 C45 C46 123.7(4) . . . . ?
C51 N4 C45 C50 -57.3(5) . . . . ?
C17 C16 C15 C20 1.2(6) . . . . ?
C17 C16 C15 C1 -178.1(3) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
C19 C20 C15 C16 -0.5(6) . . . . ?
C19 C20 C15 C1 178.9(4) . . . . ?
C35 C34 C33 C8 178.9(3) . . . . ?
C35 C34 C33 C38 -0.2(5) . . . . ?
C35 C36 C37 C38 -0.8(5) . . . . ?
C34 C35 C36 C39 -179.0(3) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C3 C2 C1 C14 179.6(3) . . . . ?
C3 C2 C1 C15 -2.8(5) . . . . ?
C3 C2 C7 C8 178.6(3) . . . . ?
C3 C2 C7 C6 0.5(5) . . . . ?
C46 C45 C50 C49 -0.3(6) . . . . ?
C46 C47 C48 C49 -0.5(6) . . . . ?
C16 C17 C18 N1 178.6(3) . . . . ?
C16 C17 C18 C19 -1.8(6) . . . . ?
C53 C54 C55 C56 1.0(11) . . . . ?
C20 C19 C18 N1 -177.9(4) . . . . ?
C20 C19 C18 C17 2.6(6) . . . . ?
C42 N4 C51 C52 151.5(4) . . . . ?
C42 N4 C51 C56 -31.7(6) . . . . ?
C42 N4 C45 C46 -64.0(5) . . . . ?
C42 N4 C45 C50 115.1(4) . . . . ?
C40 C39 C36 C35 42.6(5) . . . . ?
C40 C39 C36 C37 -138.1(4) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C21 N1 C18 C17 30.6(6) . . . . ?
C21 N1 C18 C19 -148.9(4) . . . . ?
C21 N1 C27 C28 47.1(5) . . . . ?
C21 N1 C27 C32 -130.8(4) . . . . ?
C21 C26 C25 C24 -0.1(7) . . . . ?
C45 N4 C51 C52 -36.5(6) . . . . ?
C45 N4 C51 C56 140.3(4) . . . . ?
C45 N4 C42 C41 -30.6(5) . . . . ?
C45 N4 C42 C43 147.1(4) . . . . ?
C45 C46 C47 C48 0.4(6) . . . . ?
C45 C50 C49 C48 0.2(7) . . . . ?
C9 C8 C7 C6 179.7(3) . . . . ?
C9 C8 C7 C2 1.7(5) . . . . ?
C9 C8 C33 C34 -78.4(4) . . . . ?
C9 C8 C33 C38 100.7(4) . . . . ?
C9 C14 C1 C2 1.8(5) . . . . ?
C9 C14 C1 C15 -175.9(3) . . . . ?
C9 C14 C13 C12 0.9(5) . . . . ?
C54 C53 C52 C51 0.3(9) . . . . ?
C54 C55 C56 C51 0.7(10) . . . . ?
C8 C9 C14 C1 -2.0(5) . . . . ?
C8 C9 C14 C13 178.0(3) . . . . ?
C8 C9 C10 C11 -178.3(4) . . . . ?
C6 C5 C4 C3 0.1(7) . . . . ?
C12 C11 C10 C9 -0.2(6) . . . . ?
C18 N1 C21 C26 -123.3(4) . . . . ?
C18 N1 C21 C22 57.8(5) . . . . ?
C18 N1 C27 C28 -146.9(4) . . . . ?
C18 N1 C27 C32 35.1(5) . . . . ?
C18 C17 C16 C15 -0.1(6) . . . . ?
C18 C19 C20 C15 -1.4(7) . . . . ?
C24 C23 C22 C21 -0.4(6) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C2 C1 C15 C16 -90.7(5) . . . . ?
C2 C1 C15 C20 90.0(4) . . . . ?
C14 C9 C8 C7 0.3(5) . . . . ?
C14 C9 C8 C33 178.9(3) . . . . ?
C14 C9 C10 C11 1.8(5) . . . . ?
C14 C1 C15 C16 86.9(4) . . . . ?
C14 C1 C15 C20 -92.4(5) . . . . ?
C41 C42 C43 C44 -1.3(6) . . . . ?
C41 C40 C39 C44 1.0(5) . . . . ?
C41 C40 C39 C36 -179.4(3) . . . . ?
C1 C2 C7 C8 -1.9(5) . . . . ?
C1 C2 C7 C6 180.0(3) . . . . ?
C1 C14 C13 C12 -179.1(4) . . . . ?
C5 C6 C7 C8 -178.4(4) . . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C13 C14 C1 C2 -178.2(3) . . . . ?
C13 C14 C1 C15 4.1(5) . . . . ?
C31 C32 C27 N1 176.2(4) . . . . ?
C31 C32 C27 C28 -1.7(6) . . . . ?
C31 C30 C29 C28 -0.3(7) . . . . ?
C32 C31 C30 C29 0.1(7) . . . . ?
C47 C46 C45 N4 179.1(3) . . . . ?
C47 C46 C45 C50 0.0(5) . . . . ?
C47 C48 C49 C50 0.3(7) . . . . ?
C7 C8 C33 C34 100.2(4) . . . . ?
C7 C8 C33 C38 -80.7(4) . . . . ?
C7 C6 C5 C4 0.1(6) . . . . ?
C7 C2 C1 C14 0.2(5) . . . . ?
C7 C2 C1 C15 177.8(3) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C30 C31 C32 C27 0.9(7) . . . . ?
C27 N1 C21 C26 42.8(5) . . . . ?
C27 N1 C21 C22 -136.1(4) . . . . ?
C27 N1 C18 C17 -135.2(4) . . . . ?
C27 N1 C18 C19 45.3(5) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C4 C3 C2 C1 -179.9(4) . . . . ?
C4 C3 C2 C7 -0.4(6) . . . . ?
C52 C51 C56 C55 -1.9(8) . . . . ?
C52 C53 C54 C55 -1.5(10) . . . . ?
C44 C39 C36 C35 -137.8(4) . . . . ?
C44 C39 C36 C37 41.5(5) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C39 C44 C43 C42 2.8(7) . . . . ?
C39 C36 C37 C38 179.9(3) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C10 C9 C8 C7 -179.7(3) . . . . ?
C10 C9 C8 C33 -1.1(5) . . . . ?
C10 C9 C14 C1 177.9(3) . . . . ?
C10 C9 C14 C13 -2.1(5) . . . . ?
C36 C35 C34 N2 -179.9(3) . . . . ?
C36 C35 C34 C33 -1.2(5) . . . . ?
C25 C26 C21 N1 -179.0(4) . . . . ?
C25 C26 C21 C22 -0.1(6) . . . . ?
C37 C38 C33 C34 1.1(5) . . . . ?
C37 C38 C33 C8 -178.0(3) . . . . ?
C33 C8 C7 C6 1.1(5) . . . . ?
C33 C8 C7 C2 -176.9(3) . . . . ?
C33 C38 C37 C36 -0.6(5) . . . . ?
C43 C42 C41 C40 -0.3(6) . . . . ?
C43 C44 C39 C40 -2.6(6) . . . . ?
C43 C44 C39 C36 177.8(4) . . . . ?
C56 C51 C52 C53 1.3(7) . . . . ?
C29 C28 C27 N1 -176.4(3) . . . . ?
C29 C28 C27 C32 1.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 24.2 0.0 ?
2 0.077 0.250 0.188 335.0 104.5 ?
3 -0.235 0.750 -0.347 335.0 104.3 ?
4 0.500 0.500 0.000 24.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.963
_oxdiff_exptl_absorpt_empirical_full_min 0.426
