# Supplementary Information (SI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_210821d_auto
_database_code_depnum_ccdc_archive 'CCDC 2361154'
loop_
_audit_author_name
_audit_author_address
'Wendong Jin'
;Shandong University
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PTBT-NPh2
_chemical_formula_moiety         'C36 H21 N S2'
_chemical_formula_sum            'C36 H21 N S2'
_chemical_formula_weight         531.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNS
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9728(4)
_cell_length_b                   12.1051(3)
_cell_length_c                   20.2333(7)
_cell_angle_alpha                85.395(2)
_cell_angle_beta                 77.868(3)
_cell_angle_gamma                79.709(2)
_cell_volume                     2582.68(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13989
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.4190
_cell_measurement_theta_min      4.2230
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.922
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26827
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.063
_diffrn_reflns_theta_max         67.063
_diffrn_reflns_theta_min         3.715
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 178.00   1.00    1.33    --  106.49  38.00  60.00   84
  2  ω    153.00 178.00   1.00    1.33    --  106.49  19.00 -90.00   25
  3  ω     98.00 144.00   1.00    1.33    --  106.49  19.00 -90.00   46
  4  ω     94.00 172.00   1.00    1.33    --  106.49  19.00-180.00   78
  5  ω    130.00 177.00   1.00    1.33    --  106.49  77.00-150.00   47
  6  ω     88.00 121.00   1.00    1.33    --  106.49  77.00-150.00   33
  7  ω    108.00 141.00   1.00    1.33    --  106.49 104.00 -91.00   33
  8  ω    145.00 170.00   1.00    1.33    --  106.49 104.00 -91.00   25
  9  ω    -21.00  43.00   1.00    0.27    --   48.45 -38.00-150.00   64
 10  ω     39.00 105.00   1.00    1.33    --  106.49 -99.00  60.00   66
 11  ω     27.00  72.00   1.00    0.27    --   48.45-104.00 166.00   45
 12  ω     42.00 111.00   1.00    1.33    --  106.49-125.00 150.00   69
 13  ω     63.00 107.00   1.00    1.33    --  106.49-104.00 166.00   44
 14  ω     34.00  60.00   1.00    1.33    --  106.49-104.00 166.00   26
 15  ω     34.00 111.00   1.00    1.33    --  106.49-125.00  30.00   77
 16  ω     35.00 105.00   1.00    1.33    --  106.49 -99.00  30.00   70
 17  ω     34.00 111.00   1.00    1.33    --  106.49-125.00   0.00   77
 18  ω     41.00 103.00   1.00    1.33    --  106.49 -99.00 -90.00   62
 19  ω     34.00 106.00   1.00    1.33    --  106.49 -99.00-150.00   72
 20  ω    -27.00  27.00   1.00    0.27    --  -48.45  19.00-180.00   54
 21  ω    -64.00 -15.00   1.00    1.33    --  -86.25  57.00-150.00   49
 22  ω    -26.00  19.00   1.00    0.27    --  -48.45  19.00  60.00   45
 23  ω    -40.00 -13.00   1.00    1.33    --  -86.25  38.00  30.00   27
 24  ω   -159.00 -77.00   1.00    1.33    --  -86.25 -57.00-120.00   82
 25  ω   -119.00 -74.00   1.00    0.27    --  -48.45-125.00 -60.00   45
 26  ω   -114.00 -74.00   1.00    0.27    --  -48.45-125.00 -30.00   40
 27  ω   -156.00 -84.00   1.00    1.33    --  -86.25-104.00 166.00   72
 28  ω    -62.00 -20.00   1.00    1.33    --  -86.25 104.00 -91.00   42
 29  ω    -75.00   3.00   1.00    0.27    --  -48.45 104.00 -91.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0837468000
_diffrn_orient_matrix_UB_12      -0.0555081000
_diffrn_orient_matrix_UB_13      0.0595601000
_diffrn_orient_matrix_UB_21      0.0934430000
_diffrn_orient_matrix_UB_22      0.0089927000
_diffrn_orient_matrix_UB_23      0.0457130000
_diffrn_orient_matrix_UB_31      -0.0739038000
_diffrn_orient_matrix_UB_32      0.1166264000
_diffrn_orient_matrix_UB_33      0.0209782000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7681
_reflns_number_total             9096
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.051
_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)+(0.0476P)²+0.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0969
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
  C33(H33), C35(H35), C36(H36), C37(H37), C40(H40), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
  C56(H56), C61(H61), C63(H63), C65(H65), C66(H66), C67(H67), C68(H68),
 C69(H69), C70(H70), C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.19582(4) 0.25337(3) 0.29886(2) 0.02611(10) Uani 1 1 d . . . . .
S2 S -0.07043(4) 0.10268(3) 0.43903(2) 0.02854(11) Uani 1 1 d . . . . .
S3 S 0.68732(4) 0.00576(3) 0.59014(2) 0.02567(10) Uani 1 1 d . . . . .
S4 S 0.46657(4) 0.31681(3) 0.55382(2) 0.02575(10) Uani 1 1 d . . . . .
N1 N 0.17244(15) 0.03155(12) 0.09103(8) 0.0351(3) Uani 1 1 d . . . . .
N2 N 0.41608(13) 0.46792(13) 0.79486(8) 0.0329(3) Uani 1 1 d . . . . .
C1 C -0.06204(16) 0.21729(14) 0.55169(9) 0.0282(4) Uani 1 1 d . . . . .
H1 H -0.120568 0.174667 0.578674 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2349(2) -0.28009(18) 0.09409(13) 0.0545(6) Uani 1 1 d . . . . .
H2 H 0.251714 -0.341563 0.124950 0.065 Uiso 1 1 calc R U . . .
C3 C 0.2002(2) 0.28669(18) -0.02114(10) 0.0463(5) Uani 1 1 d . . . . .
H3 H 0.146912 0.351785 -0.034425 0.056 Uiso 1 1 calc R U . . .
C4 C 0.11430(15) 0.44753(13) 0.56884(8) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.64794(19) -0.01875(16) 0.19259(10) 0.0375(4) Uani 1 1 d . . . . .
H5 H 0.680256 -0.077633 0.162104 0.045 Uiso 1 1 calc R U . . .
C6 C 0.02610(15) 0.14095(13) 0.36484(8) 0.0250(3) Uani 1 1 d . . . . .
C7 C 0.24350(16) 0.48977(14) 0.45844(9) 0.0282(4) Uani 1 1 d . . . . .
H7 H 0.301223 0.532644 0.430987 0.034 Uiso 1 1 calc R U . . .
C8 C 0.07075(15) 0.36256(13) 0.53936(8) 0.0239(3) Uani 1 1 d . . . . .
C9 C -0.01867(17) 0.40327(15) 0.67837(9) 0.0330(4) Uani 1 1 d . . . . .
H9 H -0.048707 0.416928 0.725041 0.040 Uiso 1 1 calc R U . . .
C10 C 0.66702(16) -0.03441(15) 0.25894(9) 0.0301(4) Uani 1 1 d . . . . .
C11 C 0.56041(14) 0.18451(13) 0.54172(8) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.19600(17) 0.61695(15) 0.62660(9) 0.0329(4) Uani 1 1 d . . . . .
H12 H 0.223210 0.674581 0.646229 0.039 Uiso 1 1 calc R U . . .
C13 C 0.53957(18) 0.59495(16) 0.92232(9) 0.0336(4) Uani 1 1 d . . . . .
H13 H 0.509960 0.623671 0.966200 0.040 Uiso 1 1 calc R U . . .
C14 C -0.01806(16) 0.29904(14) 0.58029(8) 0.0272(3) Uani 1 1 d . . . . .
C15 C 0.06896(18) 0.47983(19) 0.84468(9) 0.0402(5) Uani 1 1 d . . . . .
H15 H 0.009394 0.429804 0.855893 0.048 Uiso 1 1 calc R U . . .
C16 C 0.03453(18) 0.00734(15) 0.20120(10) 0.0355(4) Uani 1 1 d . . . . .
H16 H -0.004854 -0.042045 0.181662 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2046(2) -0.2108(2) -0.01518(12) 0.0562(6) Uani 1 1 d . . . . .
H17 H 0.201531 -0.224383 -0.060358 0.067 Uiso 1 1 calc R U . . .
C18 C 0.59959(14) 0.11192(13) 0.48579(8) 0.0228(3) Uani 1 1 d . . . . .
C19 C 0.46470(16) 0.38176(14) 0.74719(9) 0.0289(4) Uani 1 1 d . . . . .
C20 C 0.09477(14) 0.22127(13) 0.37353(8) 0.0236(3) Uani 1 1 d . . . . .
C21 C 0.22581(18) 0.11343(15) 0.04419(9) 0.0317(4) Uani 1 1 d . . . . .
C22 C -0.01952(15) 0.19840(13) 0.48306(9) 0.0261(3) Uani 1 1 d . . . . .
C23 C 0.14263(15) 0.15777(13) 0.25538(9) 0.0261(3) Uani 1 1 d . . . . .
C24 C 0.20289(15) 0.40848(14) 0.43048(8) 0.0259(3) Uani 1 1 d . . . . .
H24 H 0.233454 0.395286 0.383784 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2185(2) -0.17159(16) 0.11491(11) 0.0416(5) Uani 1 1 d . . . . .
H25 H 0.225271 -0.159120 0.159663 0.050 Uiso 1 1 calc R U . . .
C26 C 0.71676(15) -0.07835(13) 0.46242(9) 0.0257(3) Uani 1 1 d . . . . .
H26 H 0.760837 -0.147149 0.477828 0.031 Uiso 1 1 calc R U . . .
C27 C -0.06020(17) 0.32251(15) 0.65094(9) 0.0312(4) Uani 1 1 d . . . . .
H27 H -0.118299 0.280356 0.678728 0.037 Uiso 1 1 calc R U . . .
C28 C 0.06932(14) 0.25832(13) 0.44126(8) 0.0231(3) Uani 1 1 d . . . . .
C29 C 0.50425(16) 0.24525(14) 0.32749(9) 0.0289(4) Uani 1 1 d . . . . .
H29 H 0.461659 0.314896 0.312233 0.035 Uiso 1 1 calc R U . . .
C30 C 0.74838(16) -0.15149(14) 0.34874(9) 0.0291(4) Uani 1 1 d . . . . .
H30 H 0.791954 -0.220970 0.363596 0.035 Uiso 1 1 calc R U . . .
C31 C 0.61811(15) 0.05452(14) 0.30444(9) 0.0259(3) Uani 1 1 d . . . . .
C32 C 0.49957(15) 0.51043(13) 0.82632(8) 0.0261(3) Uani 1 1 d . . . . .
C33 C 0.19728(17) 0.43717(16) 0.82555(9) 0.0328(4) Uani 1 1 d . . . . .
H33 H 0.225105 0.358358 0.823322 0.039 Uiso 1 1 calc R U . . .
C34 C 0.48829(15) 0.31359(14) 0.63714(8) 0.0252(3) Uani 1 1 d . . . . .
C35 C 0.11372(18) 0.66706(17) 0.82938(10) 0.0397(5) Uani 1 1 d . . . . .
H35 H 0.085079 0.745893 0.829812 0.048 Uiso 1 1 calc R U . . .
C36 C -0.00498(17) 0.02808(15) 0.26861(9) 0.0338(4) Uani 1 1 d . . . . .
H36 H -0.069013 -0.008635 0.295719 0.041 Uiso 1 1 calc R U . . .
C37 C 0.24187(17) 0.62579(16) 0.81055(9) 0.0331(4) Uani 1 1 d . . . . .
H37 H 0.300730 0.676317 0.798181 0.040 Uiso 1 1 calc R U . . .
C38 C 0.11567(14) 0.34235(13) 0.46919(8) 0.0232(3) Uani 1 1 d . . . . .
C39 C 0.56358(15) 0.21262(14) 0.65530(9) 0.0253(3) Uani 1 1 d . . . . .
C40 C 0.18663(16) 0.13408(14) 0.18734(9) 0.0279(4) Uani 1 1 d . . . . .
H40 H 0.252002 0.169256 0.160257 0.034 Uiso 1 1 calc R U . . .
C41 C 0.70014(15) -0.06364(13) 0.39579(9) 0.0250(3) Uani 1 1 d . . . . .
C42 C 0.45859(16) 0.55123(15) 0.89139(9) 0.0302(4) Uani 1 1 d . . . . .
H42 H 0.374241 0.548924 0.914612 0.036 Uiso 1 1 calc R U . . .
C43 C 0.58253(19) 0.08145(17) 0.17038(10) 0.0392(4) Uani 1 1 d . . . . .
H43 H 0.570753 0.090516 0.124949 0.047 Uiso 1 1 calc R U . . .
C44 C 0.43867(15) 0.39842(14) 0.68253(9) 0.0277(4) Uani 1 1 d . . . . .
H44 H 0.388434 0.465788 0.669648 0.033 Uiso 1 1 calc R U . . .
C45 C 0.58797(16) 0.19817(15) 0.72093(9) 0.0296(4) Uani 1 1 d . . . . .
H45 H 0.638133 0.131112 0.734287 0.036 Uiso 1 1 calc R U . . .
C46 C 0.24049(16) 0.59679(14) 0.55866(10) 0.0311(4) Uani 1 1 d . . . . .
H46 H 0.298282 0.640440 0.531998 0.037 Uiso 1 1 calc R U . . .
C47 C 0.19222(17) -0.08056(15) 0.07082(9) 0.0315(4) Uani 1 1 d . . . . .
C48 C 0.04971(16) 0.10386(14) 0.29734(9) 0.0269(3) Uani 1 1 d . . . . .
C49 C 0.53437(17) 0.16818(16) 0.21388(9) 0.0334(4) Uani 1 1 d . . . . .
H49 H 0.489068 0.236083 0.198157 0.040 Uiso 1 1 calc R U . . .
C50 C 0.11232(17) 0.55385(15) 0.66604(9) 0.0314(4) Uani 1 1 d . . . . .
H50 H 0.083191 0.568513 0.712634 0.038 Uiso 1 1 calc R U . . .
C51 C 0.1860(2) -0.10043(18) 0.00505(10) 0.0431(5) Uani 1 1 d . . . . .
H51 H 0.169229 -0.039256 -0.026013 0.052 Uiso 1 1 calc R U . . .
C52 C 0.51866(15) 0.23179(14) 0.39260(9) 0.0269(3) Uani 1 1 d . . . . .
H52 H 0.485077 0.291857 0.422113 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3546(2) 0.10073(18) 0.01982(11) 0.0469(5) Uani 1 1 d . . . . .
H53 H 0.408570 0.037431 0.034596 0.056 Uiso 1 1 calc R U . . .
C54 C 0.55165(15) 0.15703(14) 0.28099(9) 0.0277(4) Uani 1 1 d . . . . .
C55 C 0.60096(15) 0.14082(13) 0.59919(8) 0.0248(3) Uani 1 1 d . . . . .
C56 C 0.62504(16) 0.51267(14) 0.79373(9) 0.0282(4) Uani 1 1 d . . . . .
H56 H 0.655162 0.484927 0.749631 0.034 Uiso 1 1 calc R U . . .
C57 C 0.58329(14) 0.12921(13) 0.41802(8) 0.0236(3) Uani 1 1 d . . . . .
C58 C 0.20056(15) 0.51203(14) 0.52895(9) 0.0264(3) Uani 1 1 d . . . . .
C59 C 0.28412(15) 0.51028(15) 0.80979(8) 0.0273(4) Uani 1 1 d . . . . .
C60 C 0.66809(14) 0.00885(13) 0.50617(8) 0.0238(3) Uani 1 1 d . . . . .
C61 C 0.53861(17) 0.28198(15) 0.76598(9) 0.0318(4) Uani 1 1 d . . . . .
H61 H 0.554935 0.272016 0.810549 0.038 Uiso 1 1 calc R U . . .
C62 C 0.06969(16) 0.46899(14) 0.63882(8) 0.0279(4) Uani 1 1 d . . . . .
C63 C 0.3282(2) 0.27196(17) -0.04704(10) 0.0448(5) Uani 1 1 d . . . . .
H63 H 0.362602 0.325375 -0.079288 0.054 Uiso 1 1 calc R U . . .
C64 C 0.63447(14) 0.04038(13) 0.37295(8) 0.0244(3) Uani 1 1 d . . . . .
C65 C 0.02786(17) 0.59429(19) 0.84743(10) 0.0425(5) Uani 1 1 d . . . . .
H65 H -0.059462 0.622829 0.861756 0.051 Uiso 1 1 calc R U . . .
C66 C 0.70526(16) 0.55536(14) 0.82581(9) 0.0301(4) Uani 1 1 d . . . . .
H66 H 0.790463 0.555962 0.803491 0.036 Uiso 1 1 calc R U . . .
C67 C 0.2272(2) -0.30030(19) 0.02965(13) 0.0577(6) Uani 1 1 d . . . . .
H67 H 0.237332 -0.375207 0.015966 0.069 Uiso 1 1 calc R U . . .
C68 C 0.66351(17) 0.59706(15) 0.88968(10) 0.0338(4) Uani 1 1 d . . . . .
H68 H 0.719156 0.626836 0.910966 0.041 Uiso 1 1 calc R U . . .
C69 C 0.14870(19) 0.20765(16) 0.02399(10) 0.0382(4) Uani 1 1 d . . . . .
H69 H 0.060139 0.218020 0.041188 0.046 Uiso 1 1 calc R U . . .
C70 C 0.73319(17) -0.13750(15) 0.28403(9) 0.0328(4) Uani 1 1 d . . . . .
H70 H 0.766984 -0.197164 0.254245 0.039 Uiso 1 1 calc R U . . .
C71 C 0.4059(2) 0.17997(19) -0.02619(12) 0.0512(5) Uani 1 1 d . . . . .
H71 H 0.494478 0.170437 -0.043150 0.061 Uiso 1 1 calc R U . . .
C72 C 0.13218(17) 0.05756(14) 0.16025(9) 0.0309(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C20 1.7375(16) . ?
S1 C23 1.7533(17) . ?
S2 C6 1.7278(17) . ?
S2 C22 1.7477(17) . ?
S3 C55 1.7396(16) . ?
S3 C60 1.7522(17) . ?
S4 C11 1.7472(15) . ?
S4 C34 1.7480(17) . ?
N1 C21 1.431(2) . ?
N1 C47 1.415(2) . ?
N1 C72 1.420(2) . ?
N2 C19 1.431(2) . ?
N2 C32 1.406(2) . ?
N2 C59 1.424(2) . ?
C1 H1 0.9500 . ?
C1 C14 1.388(3) . ?
C1 C22 1.392(2) . ?
C2 H2 0.9500 . ?
C2 C25 1.381(3) . ?
C2 C67 1.368(4) . ?
C3 H3 0.9500 . ?
C3 C63 1.376(3) . ?
C3 C69 1.380(3) . ?
C4 C8 1.427(2) . ?
C4 C58 1.414(2) . ?
C4 C62 1.426(2) . ?
C5 H5 0.9500 . ?
C5 C10 1.395(3) . ?
C5 C43 1.388(3) . ?
C6 C20 1.374(2) . ?
C6 C48 1.429(2) . ?
C7 H7 0.9500 . ?
C7 C24 1.356(2) . ?
C7 C58 1.437(2) . ?
C8 C14 1.433(2) . ?
C8 C38 1.427(2) . ?
C9 H9 0.9500 . ?
C9 C27 1.351(3) . ?
C9 C62 1.435(3) . ?
C10 C31 1.428(2) . ?
C10 C70 1.439(3) . ?
C11 C18 1.435(2) . ?
C11 C55 1.365(2) . ?
C12 H12 0.9500 . ?
C12 C46 1.384(3) . ?
C12 C50 1.381(3) . ?
C13 H13 0.9500 . ?
C13 C42 1.384(3) . ?
C13 C68 1.385(3) . ?
C14 C27 1.442(2) . ?
C15 H15 0.9500 . ?
C15 C33 1.394(3) . ?
C15 C65 1.380(3) . ?
C16 H16 0.9500 . ?
C16 C36 1.371(3) . ?
C16 C72 1.408(3) . ?
C17 H17 0.9500 . ?
C17 C51 1.397(3) . ?
C17 C67 1.378(4) . ?
C18 C57 1.414(2) . ?
C18 C60 1.416(2) . ?
C19 C44 1.389(3) . ?
C19 C61 1.403(3) . ?
C20 C28 1.432(2) . ?
C21 C53 1.381(3) . ?
C21 C69 1.382(3) . ?
C22 C28 1.414(2) . ?
C23 C40 1.395(2) . ?
C23 C48 1.404(2) . ?
C24 H24 0.9500 . ?
C24 C38 1.424(2) . ?
C25 H25 0.9500 . ?
C25 C47 1.389(3) . ?
C26 H26 0.9500 . ?
C26 C41 1.391(2) . ?
C26 C60 1.390(2) . ?
C27 H27 0.9500 . ?
C28 C38 1.418(2) . ?
C29 H29 0.9500 . ?
C29 C52 1.353(3) . ?
C29 C54 1.433(2) . ?
C30 H30 0.9500 . ?
C30 C41 1.438(2) . ?
C30 C70 1.348(3) . ?
C31 C54 1.423(2) . ?
C31 C64 1.428(2) . ?
C32 C42 1.398(2) . ?
C32 C56 1.400(2) . ?
C33 H33 0.9500 . ?
C33 C59 1.386(3) . ?
C34 C39 1.416(2) . ?
C34 C44 1.391(2) . ?
C35 H35 0.9500 . ?
C35 C37 1.388(3) . ?
C35 C65 1.377(3) . ?
C36 H36 0.9500 . ?
C36 C48 1.403(2) . ?
C37 H37 0.9500 . ?
C37 C59 1.392(3) . ?
C39 C45 1.400(2) . ?
C39 C55 1.431(2) . ?
C40 H40 0.9500 . ?
C40 C72 1.390(2) . ?
C41 C64 1.428(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C49 1.382(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C61 1.378(2) . ?
C46 H46 0.9500 . ?
C46 C58 1.406(2) . ?
C47 C51 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C54 1.403(3) . ?
C50 H50 0.9500 . ?
C50 C62 1.396(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C52 C57 1.430(2) . ?
C53 H53 0.9500 . ?
C53 C71 1.390(3) . ?
C56 H56 0.9500 . ?
C56 C66 1.386(3) . ?
C57 C64 1.425(2) . ?
C61 H61 0.9500 . ?
C63 H63 0.9500 . ?
C63 C71 1.372(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C68 1.381(3) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?

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
C20 S1 C23 91.04(8) . . ?
C6 S2 C22 90.53(8) . . ?
C55 S3 C60 90.19(8) . . ?
C11 S4 C34 90.81(8) . . ?
C47 N1 C21 118.21(14) . . ?
C47 N1 C72 121.08(15) . . ?
C72 N1 C21 118.56(14) . . ?
C32 N2 C19 119.51(14) . . ?
C32 N2 C59 120.53(13) . . ?
C59 N2 C19 119.96(14) . . ?
C14 C1 H1 120.3 . . ?
C14 C1 C22 119.33(16) . . ?
C22 C1 H1 120.3 . . ?
C25 C2 H2 119.5 . . ?
C67 C2 H2 119.5 . . ?
C67 C2 C25 120.9(2) . . ?
C63 C3 H3 119.7 . . ?
C63 C3 C69 120.52(19) . . ?
C69 C3 H3 119.7 . . ?
C58 C4 C8 120.47(15) . . ?
C58 C4 C62 119.44(15) . . ?
C62 C4 C8 120.09(16) . . ?
C10 C5 H5 119.5 . . ?
C43 C5 H5 119.5 . . ?
C43 C5 C10 121.06(17) . . ?
C20 C6 S2 112.84(12) . . ?
C20 C6 C48 114.56(15) . . ?
C48 C6 S2 132.58(13) . . ?
C24 C7 H7 119.5 . . ?
C24 C7 C58 121.01(16) . . ?
C58 C7 H7 119.5 . . ?
C4 C8 C14 119.76(15) . . ?
C4 C8 C38 119.51(15) . . ?
C38 C8 C14 120.74(15) . . ?
C27 C9 H9 119.2 . . ?
C27 C9 C62 121.69(16) . . ?
C62 C9 H9 119.2 . . ?
C5 C10 C31 119.11(17) . . ?
C5 C10 C70 122.67(16) . . ?
C31 C10 C70 118.21(16) . . ?
C18 C11 S4 133.90(13) . . ?
C55 C11 S4 111.79(12) . . ?
C55 C11 C18 114.27(14) . . ?
C46 C12 H12 119.8 . . ?
C50 C12 H12 119.8 . . ?
C50 C12 C46 120.47(16) . . ?
C42 C13 H13 119.8 . . ?
C42 C13 C68 120.38(16) . . ?
C68 C13 H13 119.8 . . ?
C1 C14 C8 120.02(15) . . ?
C1 C14 C27 121.42(16) . . ?
C8 C14 C27 118.56(15) . . ?
C33 C15 H15 119.8 . . ?
C65 C15 H15 119.8 . . ?
C65 C15 C33 120.43(18) . . ?
C36 C16 H16 119.3 . . ?
C36 C16 C72 121.50(16) . . ?
C72 C16 H16 119.3 . . ?
C51 C17 H17 119.6 . . ?
C67 C17 H17 119.6 . . ?
C67 C17 C51 120.7(2) . . ?
C57 C18 C11 131.02(15) . . ?
C57 C18 C60 119.35(14) . . ?
C60 C18 C11 109.61(14) . . ?
C44 C19 N2 119.44(15) . . ?
C44 C19 C61 120.71(15) . . ?
C61 C19 N2 119.86(16) . . ?
C6 C20 S1 111.68(12) . . ?
C6 C20 C28 113.94(15) . . ?
C28 C20 S1 134.38(13) . . ?
C53 C21 N1 120.66(17) . . ?
C53 C21 C69 119.26(18) . . ?
C69 C21 N1 120.07(17) . . ?
C1 C22 S2 124.80(13) . . ?
C1 C22 C28 122.28(15) . . ?
C28 C22 S2 112.91(12) . . ?
C40 C23 S1 125.46(13) . . ?
C40 C23 C48 122.22(15) . . ?
C48 C23 S1 112.30(12) . . ?
C7 C24 H24 119.1 . . ?
C7 C24 C38 121.80(15) . . ?
C38 C24 H24 119.1 . . ?
C2 C25 H25 119.8 . . ?
C2 C25 C47 120.4(2) . . ?
C47 C25 H25 119.8 . . ?
C41 C26 H26 120.4 . . ?
C60 C26 H26 120.4 . . ?
C60 C26 C41 119.20(15) . . ?
C9 C27 C14 121.27(17) . . ?
C9 C27 H27 119.4 . . ?
C14 C27 H27 119.4 . . ?
C22 C28 C20 109.76(14) . . ?
C22 C28 C38 119.52(14) . . ?
C38 C28 C20 130.71(15) . . ?
C52 C29 H29 119.2 . . ?
C52 C29 C54 121.62(16) . . ?
C54 C29 H29 119.2 . . ?
C41 C30 H30 119.3 . . ?
C70 C30 H30 119.3 . . ?
C70 C30 C41 121.49(16) . . ?
C54 C31 C10 119.29(16) . . ?
C54 C31 C64 120.30(15) . . ?
C64 C31 C10 120.41(15) . . ?
C42 C32 N2 120.33(15) . . ?
C42 C32 C56 118.52(15) . . ?
C56 C32 N2 121.15(15) . . ?
C15 C33 H33 120.2 . . ?
C59 C33 C15 119.69(17) . . ?
C59 C33 H33 120.2 . . ?
C39 C34 S4 112.59(12) . . ?
C44 C34 S4 125.58(13) . . ?
C44 C34 C39 121.83(15) . . ?
C37 C35 H35 119.8 . . ?
C65 C35 H35 119.8 . . ?
C65 C35 C37 120.33(18) . . ?
C16 C36 H36 120.2 . . ?
C16 C36 C48 119.60(16) . . ?
C48 C36 H36 120.2 . . ?
C35 C37 H37 120.0 . . ?
C35 C37 C59 119.97(18) . . ?
C59 C37 H37 120.0 . . ?
C24 C38 C8 118.64(14) . . ?
C28 C38 C8 118.11(14) . . ?
C28 C38 C24 123.25(15) . . ?
C34 C39 C55 109.79(15) . . ?
C45 C39 C34 118.77(15) . . ?
C45 C39 C55 131.44(15) . . ?
C23 C40 H40 120.9 . . ?
C72 C40 C23 118.15(16) . . ?
C72 C40 H40 120.9 . . ?
C26 C41 C30 121.22(15) . . ?
C26 C41 C64 120.00(14) . . ?
C64 C41 C30 118.77(15) . . ?
C13 C42 C32 120.73(16) . . ?
C13 C42 H42 119.6 . . ?
C32 C42 H42 119.6 . . ?
C5 C43 H43 119.8 . . ?
C49 C43 C5 120.49(18) . . ?
C49 C43 H43 119.8 . . ?
C19 C44 C34 118.08(15) . . ?
C19 C44 H44 121.0 . . ?
C34 C44 H44 121.0 . . ?
C39 C45 H45 120.3 . . ?
C61 C45 C39 119.46(16) . . ?
C61 C45 H45 120.3 . . ?
C12 C46 H46 119.8 . . ?
C12 C46 C58 120.31(17) . . ?
C58 C46 H46 119.8 . . ?
C25 C47 N1 121.78(17) . . ?
C51 C47 N1 119.27(18) . . ?
C51 C47 C25 118.95(17) . . ?
C23 C48 C6 110.39(15) . . ?
C36 C48 C6 131.10(16) . . ?
C36 C48 C23 118.50(15) . . ?
C43 C49 H49 119.6 . . ?
C43 C49 C54 120.73(17) . . ?
C54 C49 H49 119.6 . . ?
C12 C50 H50 119.3 . . ?
C12 C50 C62 121.34(16) . . ?
C62 C50 H50 119.3 . . ?
C17 C51 H51 120.2 . . ?
C47 C51 C17 119.6(2) . . ?
C47 C51 H51 120.2 . . ?
C29 C52 H52 119.2 . . ?
C29 C52 C57 121.52(15) . . ?
C57 C52 H52 119.2 . . ?
C21 C53 H53 119.8 . . ?
C21 C53 C71 120.42(19) . . ?
C71 C53 H53 119.8 . . ?
C31 C54 C29 118.22(16) . . ?
C49 C54 C29 122.46(16) . . ?
C49 C54 C31 119.31(16) . . ?
C11 C55 S3 112.88(12) . . ?
C11 C55 C39 114.97(14) . . ?
C39 C55 S3 132.14(13) . . ?
C32 C56 H56 120.0 . . ?
C66 C56 C32 119.97(16) . . ?
C66 C56 H56 120.0 . . ?
C18 C57 C52 123.09(14) . . ?
C18 C57 C64 118.32(15) . . ?
C64 C57 C52 118.59(15) . . ?
C4 C58 C7 118.57(15) . . ?
C46 C58 C4 119.60(16) . . ?
C46 C58 C7 121.82(16) . . ?
C33 C59 N2 120.39(16) . . ?
C33 C59 C37 119.65(16) . . ?
C37 C59 N2 119.93(16) . . ?
C18 C60 S3 113.00(12) . . ?
C26 C60 S3 124.65(13) . . ?
C26 C60 C18 122.32(15) . . ?
C19 C61 H61 119.4 . . ?
C45 C61 C19 121.15(16) . . ?
C45 C61 H61 119.4 . . ?
C4 C62 C9 118.63(16) . . ?
C50 C62 C4 118.84(17) . . ?
C50 C62 C9 122.53(16) . . ?
C3 C63 H63 120.1 . . ?
C71 C63 C3 119.85(19) . . ?
C71 C63 H63 120.1 . . ?
C31 C64 C41 119.49(14) . . ?
C57 C64 C31 119.73(15) . . ?
C57 C64 C41 120.77(15) . . ?
C15 C65 H65 120.1 . . ?
C35 C65 C15 119.86(17) . . ?
C35 C65 H65 120.1 . . ?
C56 C66 H66 119.4 . . ?
C68 C66 C56 121.15(16) . . ?
C68 C66 H66 119.4 . . ?
C2 C67 C17 119.3(2) . . ?
C2 C67 H67 120.4 . . ?
C17 C67 H67 120.4 . . ?
C13 C68 H68 120.4 . . ?
C66 C68 C13 119.24(16) . . ?
C66 C68 H68 120.4 . . ?
C3 C69 C21 120.08(19) . . ?
C3 C69 H69 120.0 . . ?
C21 C69 H69 120.0 . . ?
C10 C70 H70 119.2 . . ?
C30 C70 C10 121.63(15) . . ?
C30 C70 H70 119.2 . . ?
C53 C71 H71 120.1 . . ?
C63 C71 C53 119.8(2) . . ?
C63 C71 H71 120.1 . . ?
C16 C72 N1 119.68(16) . . ?
C40 C72 N1 120.39(16) . . ?
C40 C72 C16 119.91(16) . . ?

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 C20 C28 C22 -177.00(13) . . . . ?
S1 C20 C28 C38 4.6(3) . . . . ?
S1 C23 C40 C72 -178.61(13) . . . . ?
S1 C23 C48 C6 -1.13(18) . . . . ?
S1 C23 C48 C36 177.62(13) . . . . ?
S2 C6 C20 S1 177.37(8) . . . . ?
S2 C6 C20 C28 -1.70(18) . . . . ?
S2 C6 C48 C23 -176.86(13) . . . . ?
S2 C6 C48 C36 4.6(3) . . . . ?
S2 C22 C28 C20 -1.13(17) . . . . ?
S2 C22 C28 C38 177.51(12) . . . . ?
S4 C11 C18 C57 6.7(3) . . . . ?
S4 C11 C18 C60 -175.17(13) . . . . ?
S4 C11 C55 S3 176.62(8) . . . . ?
S4 C11 C55 C39 -2.44(19) . . . . ?
S4 C34 C39 C45 -179.51(13) . . . . ?
S4 C34 C39 C55 -0.01(18) . . . . ?
S4 C34 C44 C19 179.61(13) . . . . ?
N1 C21 C53 C71 179.4(2) . . . . ?
N1 C21 C69 C3 179.94(17) . . . . ?
N1 C47 C51 C17 -179.56(19) . . . . ?
N2 C19 C44 C34 179.38(15) . . . . ?
N2 C19 C61 C45 -179.20(16) . . . . ?
N2 C32 C42 C13 -178.93(16) . . . . ?
N2 C32 C56 C66 179.79(16) . . . . ?
C1 C14 C27 C9 -178.99(16) . . . . ?
C1 C22 C28 C20 -179.90(15) . . . . ?
C1 C22 C28 C38 -1.3(2) . . . . ?
C2 C25 C47 N1 178.7(2) . . . . ?
C2 C25 C47 C51 -1.7(3) . . . . ?
C3 C63 C71 C53 1.5(3) . . . . ?
C4 C8 C14 C1 179.15(15) . . . . ?
C4 C8 C14 C27 -0.6(2) . . . . ?
C4 C8 C38 C24 -0.2(2) . . . . ?
C4 C8 C38 C28 -179.20(13) . . . . ?
C5 C10 C31 C54 -0.3(2) . . . . ?
C5 C10 C31 C64 179.05(16) . . . . ?
C5 C10 C70 C30 -178.70(18) . . . . ?
C5 C43 C49 C54 0.6(3) . . . . ?
C6 S2 C22 C1 178.93(15) . . . . ?
C6 S2 C22 C28 0.19(12) . . . . ?
C6 C20 C28 C22 1.80(19) . . . . ?
C6 C20 C28 C38 -176.63(15) . . . . ?
C7 C24 C38 C8 -0.3(2) . . . . ?
C7 C24 C38 C28 178.66(15) . . . . ?
C8 C4 C58 C7 -0.3(2) . . . . ?
C8 C4 C58 C46 178.80(15) . . . . ?
C8 C4 C62 C9 0.3(2) . . . . ?
C8 C4 C62 C50 -178.96(14) . . . . ?
C8 C14 C27 C9 0.7(3) . . . . ?
C10 C5 C43 C49 -0.2(3) . . . . ?
C10 C31 C54 C29 -179.58(15) . . . . ?
C10 C31 C54 C49 0.7(2) . . . . ?
C10 C31 C64 C41 -0.1(2) . . . . ?
C10 C31 C64 C57 -178.96(15) . . . . ?
C11 S4 C34 C39 -1.11(13) . . . . ?
C11 S4 C34 C44 179.15(16) . . . . ?
C11 C18 C57 C52 -0.1(3) . . . . ?
C11 C18 C57 C64 179.44(15) . . . . ?
C11 C18 C60 S3 -2.23(17) . . . . ?
C11 C18 C60 C26 179.33(14) . . . . ?
C12 C46 C58 C4 0.2(2) . . . . ?
C12 C46 C58 C7 179.18(15) . . . . ?
C12 C50 C62 C4 0.2(2) . . . . ?
C12 C50 C62 C9 -179.05(16) . . . . ?
C14 C1 C22 S2 -177.41(12) . . . . ?
C14 C1 C22 C28 1.2(2) . . . . ?
C14 C8 C38 C24 179.35(14) . . . . ?
C14 C8 C38 C28 0.4(2) . . . . ?
C15 C33 C59 N2 175.50(16) . . . . ?
C15 C33 C59 C37 -2.6(3) . . . . ?
C16 C36 C48 C6 179.45(18) . . . . ?
C16 C36 C48 C23 1.0(3) . . . . ?
C18 C11 C55 S3 -1.45(19) . . . . ?
C18 C11 C55 C39 179.48(13) . . . . ?
C18 C57 C64 C31 179.10(14) . . . . ?
C18 C57 C64 C41 0.2(2) . . . . ?
C19 N2 C32 C42 -150.27(17) . . . . ?
C19 N2 C32 C56 29.5(2) . . . . ?
C19 N2 C59 C33 49.0(2) . . . . ?
C19 N2 C59 C37 -132.86(18) . . . . ?
C20 S1 C23 C40 -178.61(15) . . . . ?
C20 S1 C23 C48 0.31(13) . . . . ?
C20 C6 C48 C23 1.7(2) . . . . ?
C20 C6 C48 C36 -176.88(17) . . . . ?
C20 C28 C38 C8 178.75(15) . . . . ?
C20 C28 C38 C24 -0.2(3) . . . . ?
C21 N1 C47 C25 139.43(19) . . . . ?
C21 N1 C47 C51 -40.2(3) . . . . ?
C21 N1 C72 C16 152.55(17) . . . . ?
C21 N1 C72 C40 -26.0(3) . . . . ?
C21 C53 C71 C63 0.6(3) . . . . ?
C22 S2 C6 C20 0.85(13) . . . . ?
C22 S2 C6 C48 179.39(17) . . . . ?
C22 C1 C14 C8 -0.4(2) . . . . ?
C22 C1 C14 C27 179.38(15) . . . . ?
C22 C28 C38 C8 0.4(2) . . . . ?
C22 C28 C38 C24 -178.48(14) . . . . ?
C23 S1 C20 C6 0.64(13) . . . . ?
C23 S1 C20 C28 179.45(17) . . . . ?
C23 C40 C72 N1 179.21(15) . . . . ?
C23 C40 C72 C16 0.6(3) . . . . ?
C24 C7 C58 C4 -0.2(2) . . . . ?
C24 C7 C58 C46 -179.27(15) . . . . ?
C25 C2 C67 C17 0.9(4) . . . . ?
C25 C47 C51 C17 0.8(3) . . . . ?
C26 C41 C64 C31 179.94(15) . . . . ?
C26 C41 C64 C57 -1.2(2) . . . . ?
C27 C9 C62 C4 -0.1(2) . . . . ?
C27 C9 C62 C50 179.07(17) . . . . ?
C29 C52 C57 C18 -179.66(16) . . . . ?
C29 C52 C57 C64 0.7(2) . . . . ?
C30 C41 C64 C31 0.1(2) . . . . ?
C30 C41 C64 C57 179.02(14) . . . . ?
C31 C10 C70 C30 0.6(3) . . . . ?
C32 N2 C19 C44 -124.86(18) . . . . ?
C32 N2 C19 C61 54.7(2) . . . . ?
C32 N2 C59 C33 -131.30(18) . . . . ?
C32 N2 C59 C37 46.8(2) . . . . ?
C32 C56 C66 C68 -0.5(3) . . . . ?
C33 C15 C65 C35 1.8(3) . . . . ?
C34 S4 C11 C18 179.56(17) . . . . ?
C34 S4 C11 C55 2.00(13) . . . . ?
C34 C39 C45 C61 -0.1(3) . . . . ?
C34 C39 C55 S3 -177.25(13) . . . . ?
C34 C39 C55 C11 1.6(2) . . . . ?
C35 C37 C59 N2 -175.81(16) . . . . ?
C35 C37 C59 C33 2.3(3) . . . . ?
C36 C16 C72 N1 178.39(18) . . . . ?
C36 C16 C72 C40 -3.0(3) . . . . ?
C37 C35 C65 C15 -2.1(3) . . . . ?
C38 C8 C14 C1 -0.4(2) . . . . ?
C38 C8 C14 C27 179.83(15) . . . . ?
C39 C34 C44 C19 -0.1(3) . . . . ?
C39 C45 C61 C19 -0.2(3) . . . . ?
C40 C23 C48 C6 177.82(15) . . . . ?
C40 C23 C48 C36 -3.4(2) . . . . ?
C41 C26 C60 S3 -176.94(12) . . . . ?
C41 C26 C60 C18 1.3(2) . . . . ?
C41 C30 C70 C10 -0.6(3) . . . . ?
C42 C13 C68 C66 0.2(3) . . . . ?
C42 C32 C56 C66 -0.4(2) . . . . ?
C43 C5 C10 C31 0.0(3) . . . . ?
C43 C5 C10 C70 179.32(18) . . . . ?
C43 C49 C54 C29 179.42(17) . . . . ?
C43 C49 C54 C31 -0.8(3) . . . . ?
C44 C19 C61 C45 0.4(3) . . . . ?
C44 C34 C39 C45 0.2(2) . . . . ?
C44 C34 C39 C55 179.74(15) . . . . ?
C45 C39 C55 S3 2.2(3) . . . . ?
C45 C39 C55 C11 -179.00(18) . . . . ?
C46 C12 C50 C62 -0.4(3) . . . . ?
C47 N1 C21 C53 -59.4(2) . . . . ?
C47 N1 C21 C69 122.02(19) . . . . ?
C47 N1 C72 C16 -44.4(3) . . . . ?
C47 N1 C72 C40 137.02(18) . . . . ?
C48 C6 C20 S1 -1.44(18) . . . . ?
C48 C6 C20 C28 179.48(14) . . . . ?
C48 C23 C40 C72 2.6(3) . . . . ?
C50 C12 C46 C58 0.2(3) . . . . ?
C51 C17 C67 C2 -1.8(4) . . . . ?
C52 C29 C54 C31 -1.7(2) . . . . ?
C52 C29 C54 C49 178.06(17) . . . . ?
C52 C57 C64 C31 -1.3(2) . . . . ?
C52 C57 C64 C41 179.84(14) . . . . ?
C53 C21 C69 C3 1.3(3) . . . . ?
C54 C29 C52 C57 0.8(3) . . . . ?
C54 C31 C64 C41 179.24(14) . . . . ?
C54 C31 C64 C57 0.4(2) . . . . ?
C55 S3 C60 C18 1.27(12) . . . . ?
C55 S3 C60 C26 179.67(15) . . . . ?
C55 C11 C18 C57 -175.81(16) . . . . ?
C55 C11 C18 C60 2.3(2) . . . . ?
C55 C39 C45 C61 -179.44(17) . . . . ?
C56 C32 C42 C13 1.3(3) . . . . ?
C56 C66 C68 C13 0.7(3) . . . . ?
C57 C18 C60 S3 176.17(12) . . . . ?
C57 C18 C60 C26 -2.3(2) . . . . ?
C58 C4 C8 C14 -179.11(14) . . . . ?
C58 C4 C8 C38 0.5(2) . . . . ?
C58 C4 C62 C9 179.48(15) . . . . ?
C58 C4 C62 C50 0.3(2) . . . . ?
C58 C7 C24 C38 0.5(2) . . . . ?
C59 N2 C19 C44 54.8(2) . . . . ?
C59 N2 C19 C61 -125.62(18) . . . . ?
C59 N2 C32 C42 30.1(3) . . . . ?
C59 N2 C32 C56 -150.16(17) . . . . ?
C60 S3 C55 C11 0.11(13) . . . . ?
C60 S3 C55 C39 178.96(17) . . . . ?
C60 C18 C57 C52 -178.16(15) . . . . ?
C60 C18 C57 C64 1.4(2) . . . . ?
C60 C26 C41 C30 -179.79(15) . . . . ?
C60 C26 C41 C64 0.4(2) . . . . ?
C61 C19 C44 C34 -0.2(3) . . . . ?
C62 C4 C8 C14 0.1(2) . . . . ?
C62 C4 C8 C38 179.68(14) . . . . ?
C62 C4 C58 C7 -179.46(14) . . . . ?
C62 C4 C58 C46 -0.4(2) . . . . ?
C62 C9 C27 C14 -0.4(3) . . . . ?
C63 C3 C69 C21 0.8(3) . . . . ?
C64 C31 C54 C29 1.1(2) . . . . ?
C64 C31 C54 C49 -178.65(15) . . . . ?
C65 C15 C33 C59 0.6(3) . . . . ?
C65 C35 C37 C59 0.1(3) . . . . ?
C67 C2 C25 C47 0.8(4) . . . . ?
C67 C17 C51 C47 0.9(4) . . . . ?
C68 C13 C42 C32 -1.2(3) . . . . ?
C69 C3 C63 C71 -2.2(3) . . . . ?
C69 C21 C53 C71 -2.0(3) . . . . ?
C70 C10 C31 C54 -179.61(15) . . . . ?
C70 C10 C31 C64 -0.3(2) . . . . ?
C70 C30 C41 C26 -179.62(16) . . . . ?
C70 C30 C41 C64 0.2(2) . . . . ?
C72 N1 C21 C53 104.1(2) . . . . ?
C72 N1 C21 C69 -74.5(2) . . . . ?
C72 N1 C47 C25 -23.7(3) . . . . ?
C72 N1 C47 C51 156.72(18) . . . . ?
C72 C16 C36 C48 2.2(3) . . . . ?

_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.716
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_compound_source        'room temperature'
####################################################################### 
# 
# 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_cu_231102c_0m
_database_code_depnum_ccdc_archive 'CCDC 2389313'
loop_
_audit_author_name
_audit_author_address
'Wendong Jin'
;Shandong University
China
;
_audit_update_record             
;
2024-10-08 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2023-11-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PTBT-NPh2
_chemical_formula_moiety         '2(C24 H12 S2)'
_chemical_formula_sum            'C48 H24 S4'
_chemical_formula_weight         728.91
_chemical_absolute_configuration ?
_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'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   24.0909(15)
_cell_length_b                   3.9416(3)
_cell_length_c                   33.935(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3222.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2759
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      65.036
_cell_measurement_theta_min      5.213
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8083.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            16236
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.610
_diffrn_reflns_theta_max         66.610
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.940
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                4329
_reflns_number_total             5623
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1650 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.993
_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)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1077
_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), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C21(H21), C23(H23), C27(H27), C30(H30), C35(H35), C37(H37),
  C39(H39), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47)
;
_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 0.38737(6) 0.5616(4) 0.54999(4) 0.0428(4) Uani 1 1 d . . . . .
S2 S 0.33798(6) 0.0885(4) 0.45647(4) 0.0445(4) Uani 1 1 d . . . . .
S3 S 0.27886(7) -0.1303(4) 0.34321(5) 0.0495(4) Uani 1 1 d . . . . .
S4 S 0.47994(6) 0.2556(4) 0.64825(5) 0.0448(4) Uani 1 1 d . . . . .
C1 C 0.3745(2) 0.2264(15) 0.62672(16) 0.0355(13) Uani 1 1 d . . . . .
C2 C 0.4995(3) 0.5479(15) 0.40749(16) 0.0430(14) Uani 1 1 d . . . . .
H2 H 0.516005 0.613710 0.431059 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3928(3) -0.0235(15) 0.69125(17) 0.0412(15) Uani 1 1 d . . . . .
H3 H 0.418072 -0.080655 0.710897 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3698(2) 0.1420(14) 0.37337(16) 0.0392(14) Uani 1 1 d . . . . .
C5 C 0.1477(3) -0.1150(16) 0.6442(2) 0.0521(17) Uani 1 1 d . . . . .
H5 H 0.122185 -0.068925 0.624364 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3164(3) -0.2628(15) 0.73033(18) 0.0439(15) Uani 1 1 d . . . . .
H6 H 0.341195 -0.316203 0.750418 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2462(3) -0.1651(17) 0.4975(2) 0.0524(17) Uani 1 1 d . . . . .
H7 H 0.262919 -0.112825 0.521446 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4052(2) 0.3894(14) 0.59587(16) 0.0371(13) Uani 1 1 d . . . . .
C9 C 0.1689(3) -0.3927(17) 0.4608(2) 0.0608(19) Uani 1 1 d . . . . .
H9 H 0.133665 -0.489293 0.460974 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5022(3) 0.5134(14) 0.33576(18) 0.0404(14) Uani 1 1 d . . . . .
C11 C 0.5811(3) 0.7327(18) 0.2992(2) 0.0559(18) Uani 1 1 d . . . . .
H11 H 0.598801 0.776915 0.275413 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4494(2) 0.3546(14) 0.33640(16) 0.0372(13) Uani 1 1 d . . . . .
C13 C 0.3716(3) 0.1034(15) 0.30159(17) 0.0442(15) Uani 1 1 d . . . . .
H13 H 0.354473 0.037176 0.278254 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4229(3) 0.2505(15) 0.30032(16) 0.0373(14) Uani 1 1 d . . . . .
C15 C 0.5809(3) 0.7707(16) 0.3696(2) 0.0494(16) Uani 1 1 d . . . . .
H15 H 0.598137 0.838347 0.392791 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2778(2) 0.2226(16) 0.60009(16) 0.0393(14) Uani 1 1 d . . . . .
H16 H 0.289164 0.329817 0.577065 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4774(3) 0.8432(15) 0.50840(18) 0.0462(16) Uani 1 1 d . . . . .
H17 H 0.453958 0.901070 0.487661 0.055 Uiso 1 1 calc R U . . .
C18 C 0.2990(2) -0.0159(14) 0.66502(16) 0.0368(14) Uani 1 1 d . . . . .
C19 C 0.2843(3) -0.0897(15) 0.39414(18) 0.0435(15) Uani 1 1 d . . . . .
C20 C 0.3180(2) 0.1477(14) 0.63045(16) 0.0349(13) Uani 1 1 d . . . . .
C21 C 0.4518(3) 0.3126(17) 0.26413(18) 0.0527(18) Uani 1 1 d . . . . .
H21 H 0.435801 0.245676 0.240443 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5288(2) 0.6109(15) 0.37082(18) 0.0432(14) Uani 1 1 d . . . . .
C23 C 0.6065(3) 0.8270(18) 0.3337(2) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.641286 0.929530 0.332975 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2418(2) -0.1022(14) 0.66971(16) 0.0380(14) Uani 1 1 d . . . . .
C25 C 0.3336(2) 0.0535(15) 0.40505(16) 0.0397(14) Uani 1 1 d . . . . .
C26 C 0.2233(2) -0.2661(15) 0.70410(18) 0.0415(14) Uani 1 1 d . . . . .
C27 C 0.5486(3) 0.6605(15) 0.57033(19) 0.0483(16) Uani 1 1 d . . . . .
H27 H 0.572571 0.599560 0.590610 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3370(3) -0.1006(15) 0.69610(16) 0.0399(14) Uani 1 1 d . . . . .
C29 C 0.2725(2) -0.0969(16) 0.46201(19) 0.0463(15) Uani 1 1 d . . . . .
C30 C 0.2623(3) -0.3432(16) 0.73505(18) 0.0477(16) Uani 1 1 d . . . . .
H30 H 0.250254 -0.447447 0.758102 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4569(2) 0.6799(14) 0.54177(16) 0.0400(14) Uani 1 1 d . . . . .
C32 C 0.4610(3) 0.4239(15) 0.60335(17) 0.0411(14) Uani 1 1 d . . . . .
C33 C 0.2479(3) -0.1770(15) 0.42574(18) 0.0430(15) Uani 1 1 d . . . . .
C34 C 0.3447(2) 0.0516(15) 0.33712(18) 0.0416(14) Uani 1 1 d . . . . .
C35 C 0.5330(3) 0.9164(17) 0.5070(2) 0.0532(17) Uani 1 1 d . . . . .
H35 H 0.547470 1.029767 0.485226 0.064 Uiso 1 1 calc R U . . .
C36 C 0.4112(2) 0.1368(15) 0.65762(16) 0.0404(15) Uani 1 1 d . . . . .
C37 C 0.1955(3) -0.3290(16) 0.4252(2) 0.0519(17) Uani 1 1 d . . . . .
H37 H 0.178668 -0.386478 0.401497 0.062 Uiso 1 1 calc R U . . .
C38 C 0.4227(2) 0.2968(14) 0.37312(16) 0.0386(14) Uani 1 1 d . . . . .
C39 C 0.5678(3) 0.8237(16) 0.5374(2) 0.0516(17) Uani 1 1 d . . . . .
H39 H 0.605463 0.873557 0.535574 0.062 Uiso 1 1 calc R U . . .
C40 C 0.2036(2) -0.0232(15) 0.63902(17) 0.0402(14) Uani 1 1 d . . . . .
C41 C 0.1945(3) -0.3131(18) 0.4959(2) 0.0603(19) Uani 1 1 d . . . . .
H41 H 0.176274 -0.361228 0.519415 0.072 Uiso 1 1 calc R U . . .
C42 C 0.4504(3) 0.4009(15) 0.40859(17) 0.0427(15) Uani 1 1 d . . . . .
H42 H 0.433346 0.363892 0.432801 0.051 Uiso 1 1 calc R U . . .
C43 C 0.1671(3) -0.3501(17) 0.7077(2) 0.0528(17) Uani 1 1 d . . . . .
H43 H 0.154510 -0.459983 0.730247 0.063 Uiso 1 1 calc R U . . .
C44 C 0.5294(3) 0.5726(16) 0.29881(18) 0.0473(15) Uani 1 1 d . . . . .
C45 C 0.5020(3) 0.4664(18) 0.26370(19) 0.0538(18) Uani 1 1 d . . . . .
H45 H 0.519221 0.504453 0.239584 0.065 Uiso 1 1 calc R U . . .
C46 C 0.2240(3) 0.1390(16) 0.60474(19) 0.0461(16) Uani 1 1 d . . . . .
H46 H 0.199216 0.189956 0.584576 0.055 Uiso 1 1 calc R U . . .
C47 C 0.1302(3) -0.2704(18) 0.6779(2) 0.0540(17) Uani 1 1 d . . . . .
H47 H 0.092806 -0.323618 0.680944 0.065 Uiso 1 1 calc R U . . .
C48 C 0.4919(2) 0.5882(15) 0.57256(17) 0.0395(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8 1.752(6) . ?
S1 C31 1.760(6) . ?
S2 C25 1.753(6) . ?
S2 C29 1.748(6) . ?
S3 C19 1.740(6) . ?
S3 C34 1.754(6) . ?
S4 C32 1.723(6) . ?
S4 C36 1.751(6) . ?
C1 C8 1.433(8) . ?
C1 C20 1.403(8) . ?
C1 C36 1.416(7) . ?
C2 H2 0.9300 . ?
C2 C22 1.452(8) . ?
C2 C42 1.318(8) . ?
C3 H3 0.9300 . ?
C3 C28 1.389(8) . ?
C3 C36 1.377(8) . ?
C4 C25 1.428(8) . ?
C4 C34 1.416(8) . ?
C4 C38 1.413(8) . ?
C5 H5 0.9300 . ?
C5 C40 1.406(8) . ?
C5 C47 1.365(9) . ?
C6 H6 0.9300 . ?
C6 C28 1.416(8) . ?
C6 C30 1.352(9) . ?
C7 H7 0.9300 . ?
C7 C29 1.387(8) . ?
C7 C41 1.376(10) . ?
C8 C32 1.375(8) . ?
C9 H9 0.9300 . ?
C9 C37 1.390(9) . ?
C9 C41 1.378(10) . ?
C10 C12 1.418(8) . ?
C10 C22 1.405(8) . ?
C10 C44 1.434(8) . ?
C11 H11 0.9300 . ?
C11 C23 1.373(10) . ?
C11 C44 1.395(10) . ?
C12 C14 1.441(8) . ?
C12 C38 1.420(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(9) . ?
C13 C34 1.384(8) . ?
C14 C21 1.434(8) . ?
C15 H15 0.9300 . ?
C15 C22 1.405(9) . ?
C15 C23 1.381(9) . ?
C16 H16 0.9300 . ?
C16 C20 1.444(7) . ?
C16 C46 1.346(8) . ?
C17 H17 0.9300 . ?
C17 C31 1.393(8) . ?
C17 C35 1.373(9) . ?
C18 C20 1.415(8) . ?
C18 C24 1.427(8) . ?
C18 C28 1.436(8) . ?
C19 C25 1.368(8) . ?
C19 C33 1.427(8) . ?
C21 H21 0.9300 . ?
C21 C45 1.351(10) . ?
C23 H23 0.9300 . ?
C24 C26 1.406(8) . ?
C24 C40 1.425(8) . ?
C26 C30 1.441(8) . ?
C26 C43 1.400(8) . ?
C27 H27 0.9300 . ?
C27 C39 1.369(9) . ?
C27 C48 1.398(8) . ?
C29 C33 1.403(8) . ?
C30 H30 0.9300 . ?
C31 C48 1.391(8) . ?
C32 C48 1.437(8) . ?
C33 C37 1.398(9) . ?
C35 H35 0.9300 . ?
C35 C39 1.380(9) . ?
C37 H37 0.9300 . ?
C38 C42 1.436(8) . ?
C39 H39 0.9300 . ?
C40 C46 1.416(8) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C43 C47 1.382(9) . ?
C44 C45 1.425(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 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
C8 S1 C31 90.6(3) . . ?
C29 S2 C25 91.2(3) . . ?
C19 S3 C34 90.7(3) . . ?
C32 S4 C36 90.7(3) . . ?
C20 C1 C8 131.7(5) . . ?
C20 C1 C36 118.9(5) . . ?
C36 C1 C8 109.3(5) . . ?
C22 C2 H2 118.8 . . ?
C42 C2 H2 118.8 . . ?
C42 C2 C22 122.4(6) . . ?
C28 C3 H3 119.7 . . ?
C36 C3 H3 119.7 . . ?
C36 C3 C28 120.6(5) . . ?
C34 C4 C25 109.4(5) . . ?
C38 C4 C25 131.4(5) . . ?
C38 C4 C34 119.3(5) . . ?
C40 C5 H5 119.4 . . ?
C47 C5 H5 119.4 . . ?
C47 C5 C40 121.1(6) . . ?
C28 C6 H6 118.6 . . ?
C30 C6 H6 118.6 . . ?
C30 C6 C28 122.7(6) . . ?
C29 C7 H7 121.2 . . ?
C41 C7 H7 121.2 . . ?
C41 C7 C29 117.5(7) . . ?
C1 C8 S1 134.2(4) . . ?
C32 C8 S1 111.4(4) . . ?
C32 C8 C1 114.4(5) . . ?
C37 C9 H9 119.9 . . ?
C41 C9 H9 119.9 . . ?
C41 C9 C37 120.2(7) . . ?
C12 C10 C44 119.7(6) . . ?
C22 C10 C12 121.1(6) . . ?
C22 C10 C44 119.2(6) . . ?
C23 C11 H11 119.0 . . ?
C23 C11 C44 121.9(6) . . ?
C44 C11 H11 119.0 . . ?
C10 C12 C14 120.7(5) . . ?
C10 C12 C38 119.3(5) . . ?
C38 C12 C14 119.9(5) . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C34 120.9(6) . . ?
C34 C13 H13 119.6 . . ?
C13 C14 C12 119.7(5) . . ?
C13 C14 C21 122.7(6) . . ?
C21 C14 C12 117.6(6) . . ?
C22 C15 H15 120.1 . . ?
C23 C15 H15 120.1 . . ?
C23 C15 C22 119.9(7) . . ?
C20 C16 H16 119.6 . . ?
C46 C16 H16 119.6 . . ?
C46 C16 C20 120.8(6) . . ?
C31 C17 H17 120.9 . . ?
C35 C17 H17 120.9 . . ?
C35 C17 C31 118.2(6) . . ?
C20 C18 C24 120.8(5) . . ?
C20 C18 C28 120.6(5) . . ?
C24 C18 C28 118.5(5) . . ?
C25 C19 S3 111.8(4) . . ?
C25 C19 C33 115.5(5) . . ?
C33 C19 S3 132.7(5) . . ?
C1 C20 C16 122.8(5) . . ?
C1 C20 C18 119.3(5) . . ?
C18 C20 C16 117.9(5) . . ?
C14 C21 H21 119.3 . . ?
C45 C21 C14 121.4(6) . . ?
C45 C21 H21 119.3 . . ?
C10 C22 C2 117.2(5) . . ?
C10 C22 C15 120.3(6) . . ?
C15 C22 C2 122.5(6) . . ?
C11 C23 C15 120.5(6) . . ?
C11 C23 H23 119.7 . . ?
C15 C23 H23 119.7 . . ?
C26 C24 C18 120.5(5) . . ?
C26 C24 C40 120.1(5) . . ?
C40 C24 C18 119.4(5) . . ?
C4 C25 S2 133.9(5) . . ?
C19 C25 S2 110.7(4) . . ?
C19 C25 C4 115.4(5) . . ?
C24 C26 C30 119.7(5) . . ?
C43 C26 C24 119.2(6) . . ?
C43 C26 C30 121.1(6) . . ?
C39 C27 H27 121.0 . . ?
C39 C27 C48 118.1(6) . . ?
C48 C27 H27 121.0 . . ?
C3 C28 C6 122.3(5) . . ?
C3 C28 C18 118.7(5) . . ?
C6 C28 C18 119.0(6) . . ?
C7 C29 S2 125.9(5) . . ?
C7 C29 C33 121.6(6) . . ?
C33 C29 S2 112.4(5) . . ?
C6 C30 C26 119.5(6) . . ?
C6 C30 H30 120.2 . . ?
C26 C30 H30 120.2 . . ?
C17 C31 S1 126.0(5) . . ?
C48 C31 S1 112.9(4) . . ?
C48 C31 C17 121.0(6) . . ?
C8 C32 S4 112.6(4) . . ?
C8 C32 C48 114.6(5) . . ?
C48 C32 S4 132.8(5) . . ?
C29 C33 C19 110.2(6) . . ?
C37 C33 C19 130.5(6) . . ?
C37 C33 C29 119.3(6) . . ?
C4 C34 S3 112.8(5) . . ?
C13 C34 S3 125.9(5) . . ?
C13 C34 C4 121.3(5) . . ?
C17 C35 H35 119.6 . . ?
C17 C35 C39 120.7(6) . . ?
C39 C35 H35 119.6 . . ?
C1 C36 S4 112.9(4) . . ?
C3 C36 S4 125.2(5) . . ?
C3 C36 C1 121.9(6) . . ?
C9 C37 C33 118.9(6) . . ?
C9 C37 H37 120.5 . . ?
C33 C37 H37 120.5 . . ?
C4 C38 C12 118.8(5) . . ?
C4 C38 C42 122.5(5) . . ?
C12 C38 C42 118.7(6) . . ?
C27 C39 C35 122.0(7) . . ?
C27 C39 H39 119.0 . . ?
C35 C39 H39 119.0 . . ?
C5 C40 C24 118.1(6) . . ?
C5 C40 C46 123.5(6) . . ?
C46 C40 C24 118.3(5) . . ?
C7 C41 C9 122.4(7) . . ?
C7 C41 H41 118.8 . . ?
C9 C41 H41 118.8 . . ?
C2 C42 C38 121.2(6) . . ?
C2 C42 H42 119.4 . . ?
C38 C42 H42 119.4 . . ?
C26 C43 H43 119.8 . . ?
C47 C43 C26 120.4(6) . . ?
C47 C43 H43 119.8 . . ?
C11 C44 C10 118.2(6) . . ?
C11 C44 C45 123.7(6) . . ?
C45 C44 C10 118.1(6) . . ?
C21 C45 C44 122.5(6) . . ?
C21 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
C16 C46 C40 122.8(6) . . ?
C16 C46 H46 118.6 . . ?
C40 C46 H46 118.6 . . ?
C5 C47 C43 121.1(6) . . ?
C5 C47 H47 119.5 . . ?
C43 C47 H47 119.5 . . ?
C27 C48 C32 129.6(6) . . ?
C31 C48 C27 120.0(6) . . ?
C31 C48 C32 110.4(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 C8 C32 S4 -179.8(3) . . . . ?
S1 C8 C32 C48 -0.3(6) . . . . ?
S1 C31 C48 C27 179.2(4) . . . . ?
S1 C31 C48 C32 -0.8(6) . . . . ?
S2 C29 C33 C19 1.2(7) . . . . ?
S2 C29 C33 C37 179.6(5) . . . . ?
S3 C19 C25 S2 -179.6(3) . . . . ?
S3 C19 C25 C4 0.5(6) . . . . ?
S3 C19 C33 C29 178.8(5) . . . . ?
S3 C19 C33 C37 0.6(11) . . . . ?
S4 C32 C48 C27 0.1(10) . . . . ?
S4 C32 C48 C31 -179.9(5) . . . . ?
C1 C8 C32 S4 0.7(6) . . . . ?
C1 C8 C32 C48 -179.8(5) . . . . ?
C4 C38 C42 C2 -179.3(6) . . . . ?
C5 C40 C46 C16 -179.4(6) . . . . ?
C7 C29 C33 C19 -178.3(6) . . . . ?
C7 C29 C33 C37 0.1(9) . . . . ?
C8 S1 C31 C17 179.6(5) . . . . ?
C8 S1 C31 C48 0.6(5) . . . . ?
C8 C1 C20 C16 1.2(10) . . . . ?
C8 C1 C20 C18 -179.7(6) . . . . ?
C8 C1 C36 S4 0.5(6) . . . . ?
C8 C1 C36 C3 179.8(5) . . . . ?
C8 C32 C48 C27 -179.3(6) . . . . ?
C8 C32 C48 C31 0.7(7) . . . . ?
C10 C12 C14 C13 -178.9(5) . . . . ?
C10 C12 C14 C21 0.2(8) . . . . ?
C10 C12 C38 C4 179.3(5) . . . . ?
C10 C12 C38 C42 -0.2(8) . . . . ?
C10 C44 C45 C21 -0.2(10) . . . . ?
C11 C44 C45 C21 -179.8(6) . . . . ?
C12 C10 C22 C2 -1.1(8) . . . . ?
C12 C10 C22 C15 -179.4(5) . . . . ?
C12 C10 C44 C11 179.3(6) . . . . ?
C12 C10 C44 C45 -0.3(8) . . . . ?
C12 C14 C21 C45 -0.7(9) . . . . ?
C12 C38 C42 C2 0.1(8) . . . . ?
C13 C14 C21 C45 178.3(6) . . . . ?
C14 C12 C38 C4 -1.0(8) . . . . ?
C14 C12 C38 C42 179.5(5) . . . . ?
C14 C13 C34 S3 179.5(5) . . . . ?
C14 C13 C34 C4 -1.4(9) . . . . ?
C14 C21 C45 C44 0.7(10) . . . . ?
C17 C31 C48 C27 0.1(9) . . . . ?
C17 C31 C48 C32 -179.9(5) . . . . ?
C17 C35 C39 C27 -0.9(10) . . . . ?
C18 C24 C26 C30 0.9(8) . . . . ?
C18 C24 C26 C43 -179.5(5) . . . . ?
C18 C24 C40 C5 179.2(6) . . . . ?
C18 C24 C40 C46 0.1(8) . . . . ?
C19 S3 C34 C4 -0.3(5) . . . . ?
C19 S3 C34 C13 178.9(6) . . . . ?
C19 C33 C37 C9 178.8(6) . . . . ?
C20 C1 C8 S1 0.1(10) . . . . ?
C20 C1 C8 C32 179.5(6) . . . . ?
C20 C1 C36 S4 -179.7(4) . . . . ?
C20 C1 C36 C3 -0.3(8) . . . . ?
C20 C16 C46 C40 0.3(10) . . . . ?
C20 C18 C24 C26 179.7(5) . . . . ?
C20 C18 C24 C40 0.2(8) . . . . ?
C20 C18 C28 C3 -1.0(8) . . . . ?
C20 C18 C28 C6 179.7(5) . . . . ?
C22 C2 C42 C38 -0.6(9) . . . . ?
C22 C10 C12 C14 -179.0(5) . . . . ?
C22 C10 C12 C38 0.7(8) . . . . ?
C22 C10 C44 C11 -1.4(8) . . . . ?
C22 C10 C44 C45 179.0(5) . . . . ?
C22 C15 C23 C11 1.0(10) . . . . ?
C23 C11 C44 C10 1.4(10) . . . . ?
C23 C11 C44 C45 -179.1(6) . . . . ?
C23 C15 C22 C2 -179.3(6) . . . . ?
C23 C15 C22 C10 -1.1(9) . . . . ?
C24 C18 C20 C1 -179.5(5) . . . . ?
C24 C18 C20 C16 -0.3(8) . . . . ?
C24 C18 C28 C3 178.6(5) . . . . ?
C24 C18 C28 C6 -0.7(8) . . . . ?
C24 C26 C30 C6 -1.3(9) . . . . ?
C24 C26 C43 C47 -0.5(9) . . . . ?
C24 C40 C46 C16 -0.3(9) . . . . ?
C25 S2 C29 C7 178.5(6) . . . . ?
C25 S2 C29 C33 -1.0(5) . . . . ?
C25 C4 C34 S3 0.6(6) . . . . ?
C25 C4 C34 C13 -178.7(6) . . . . ?
C25 C4 C38 C12 -180.0(6) . . . . ?
C25 C4 C38 C42 -0.6(10) . . . . ?
C25 C19 C33 C29 -0.9(7) . . . . ?
C25 C19 C33 C37 -179.0(6) . . . . ?
C26 C24 C40 C5 -0.3(8) . . . . ?
C26 C24 C40 C46 -179.4(5) . . . . ?
C26 C43 C47 C5 1.3(10) . . . . ?
C28 C3 C36 S4 178.7(5) . . . . ?
C28 C3 C36 C1 -0.6(9) . . . . ?
C28 C6 C30 C26 0.7(9) . . . . ?
C28 C18 C20 C1 0.1(8) . . . . ?
C28 C18 C20 C16 179.3(5) . . . . ?
C28 C18 C24 C26 0.1(8) . . . . ?
C28 C18 C24 C40 -179.4(5) . . . . ?
C29 S2 C25 C4 -179.7(6) . . . . ?
C29 S2 C25 C19 0.5(5) . . . . ?
C29 C7 C41 C9 -0.1(10) . . . . ?
C29 C33 C37 C9 0.8(9) . . . . ?
C30 C6 C28 C3 -179.0(6) . . . . ?
C30 C6 C28 C18 0.3(9) . . . . ?
C30 C26 C43 C47 179.2(6) . . . . ?
C31 S1 C8 C1 179.2(6) . . . . ?
C31 S1 C8 C32 -0.2(4) . . . . ?
C31 C17 C35 C39 1.4(9) . . . . ?
C32 S4 C36 C1 -0.1(5) . . . . ?
C32 S4 C36 C3 -179.4(6) . . . . ?
C33 C19 C25 S2 0.1(7) . . . . ?
C33 C19 C25 C4 -179.7(5) . . . . ?
C34 S3 C19 C25 -0.1(5) . . . . ?
C34 S3 C19 C33 -179.8(6) . . . . ?
C34 C4 C25 S2 179.5(5) . . . . ?
C34 C4 C25 C19 -0.7(7) . . . . ?
C34 C4 C38 C12 -0.5(8) . . . . ?
C34 C4 C38 C42 178.9(5) . . . . ?
C34 C13 C14 C12 -0.2(9) . . . . ?
C34 C13 C14 C21 -179.2(6) . . . . ?
C35 C17 C31 S1 -180.0(5) . . . . ?
C35 C17 C31 C48 -1.0(9) . . . . ?
C36 S4 C32 C8 -0.3(4) . . . . ?
C36 S4 C32 C48 -179.7(6) . . . . ?
C36 C1 C8 S1 179.9(5) . . . . ?
C36 C1 C8 C32 -0.8(7) . . . . ?
C36 C1 C20 C16 -178.6(5) . . . . ?
C36 C1 C20 C18 0.6(8) . . . . ?
C36 C3 C28 C6 -179.5(6) . . . . ?
C36 C3 C28 C18 1.2(9) . . . . ?
C37 C9 C41 C7 1.0(10) . . . . ?
C38 C4 C25 S2 -1.0(10) . . . . ?
C38 C4 C25 C19 178.8(6) . . . . ?
C38 C4 C34 S3 -179.0(4) . . . . ?
C38 C4 C34 C13 1.8(8) . . . . ?
C38 C12 C14 C13 1.4(8) . . . . ?
C38 C12 C14 C21 -179.5(5) . . . . ?
C39 C27 C48 C31 0.4(9) . . . . ?
C39 C27 C48 C32 -179.5(6) . . . . ?
C40 C5 C47 C43 -1.5(10) . . . . ?
C40 C24 C26 C30 -179.6(5) . . . . ?
C40 C24 C26 C43 0.0(8) . . . . ?
C41 C7 C29 S2 -179.9(5) . . . . ?
C41 C7 C29 C33 -0.4(9) . . . . ?
C41 C9 C37 C33 -1.3(10) . . . . ?
C42 C2 C22 C10 1.1(9) . . . . ?
C42 C2 C22 C15 179.3(6) . . . . ?
C43 C26 C30 C6 179.1(6) . . . . ?
C44 C10 C12 C14 0.3(8) . . . . ?
C44 C10 C12 C38 180.0(5) . . . . ?
C44 C10 C22 C2 179.6(5) . . . . ?
C44 C10 C22 C15 1.3(8) . . . . ?
C44 C11 C23 C15 -1.2(10) . . . . ?
C46 C16 C20 C1 179.2(6) . . . . ?
C46 C16 C20 C18 0.0(8) . . . . ?
C47 C5 C40 C24 1.0(9) . . . . ?
C47 C5 C40 C46 -179.9(6) . . . . ?
C48 C27 C39 C35 0.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_compound_source        'room temperature'
####################################################################### 
# 
# 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_211029a_auto
_database_code_depnum_ccdc_archive 'CCDC 2361155'
loop_
_audit_author_name
_audit_author_address
'Wendong Jin'
;Shandong University
China
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2025-01-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PTBT-O-NPh2
_chemical_formula_moiety         'C36 H21 N O4 S2'
_chemical_formula_sum            'C36 H21 N O4 S2'
_chemical_formula_weight         595.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNOS
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0120(3)
_cell_length_b                   14.3623(4)
_cell_length_c                   16.3253(3)
_cell_angle_alpha                94.8658(19)
_cell_angle_beta                 93.9589(18)
_cell_angle_gamma                103.292(3)
_cell_volume                     2719.71(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      75.0650
_cell_measurement_theta_min      4.3870
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27574
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.179
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     73.00 115.00   1.00    0.18    --   48.45  26.00 111.00   42
  2  ω     37.00  62.00   1.00    0.18    --   48.45  26.00 111.00   25
  3  ω    106.00 178.00   1.00    1.18    --  106.49  26.00 111.00   72
  4  ω    103.00 178.00   1.00    1.18    --  106.49  19.00  60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1220017000
_diffrn_orient_matrix_UB_12      -0.0088578000
_diffrn_orient_matrix_UB_13      0.0278981000
_diffrn_orient_matrix_UB_21      -0.0487632000
_diffrn_orient_matrix_UB_22      -0.1049096000
_diffrn_orient_matrix_UB_23      0.0166746000
_diffrn_orient_matrix_UB_31      0.0160099000
_diffrn_orient_matrix_UB_32      -0.0348545000
_diffrn_orient_matrix_UB_33      -0.0892919000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7820
_reflns_number_total             9572
_reflns_odcompleteness_completeness 32.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         0.452
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9572
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.057
_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)+(0.0623P)²+3.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C15 \\sim C31 \\sim C35 \\sim C37 \\sim C49 \\sim C51: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C10 \\sim C12 \\sim C19 \\sim C24 \\sim C26 \\sim C64: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C14(H14), C16(H16), C17(H17), C18(H18), C21(H21),
 C23(H23), C25(H25), C27(H27), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
  C41(H41), C42(H42), C44(H44), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
 C69(H69), C70(H70), C71(H71), C72(H72)
;
_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 0.62308(6) 0.25784(5) 0.49753(4) 0.03016(19) Uani 1 1 d . . . . .
S2 S 0.05631(7) 0.24805(6) -0.12277(4) 0.0344(2) Uani 1 1 d . . . . .
S3 S 0.27436(7) 0.20434(6) 0.07415(4) 0.03239(19) Uani 1 1 d . . . . .
S4 S 0.88161(7) 0.11242(6) 0.54141(5) 0.0359(2) Uani 1 1 d . . . . .
O1 O 0.51312(19) 0.19570(17) 0.47038(14) 0.0380(5) Uani 1 1 d . . . . .
O2 O -0.0529(2) 0.1808(2) -0.13797(14) 0.0441(6) Uani 1 1 d . . . . .
O3 O 0.3892(2) 0.2614(2) 0.08448(15) 0.0467(6) Uani 1 1 d . . . . .
O4 O 0.6505(2) 0.35098(17) 0.46884(14) 0.0405(5) Uani 1 1 d . . . . .
O5 O 0.8416(2) 0.01651(18) 0.56236(15) 0.0455(6) Uani 1 1 d . . . . .
O6 O 0.2536(2) 0.10850(18) 0.09796(14) 0.0457(6) Uani 1 1 d . . . . .
O7 O 0.9915(2) 0.1660(2) 0.57884(16) 0.0475(6) Uani 1 1 d . . . . .
O8 O 0.0630(2) 0.34512(19) -0.13917(15) 0.0480(6) Uani 1 1 d . . . . .
N1 N 0.5935(2) 0.3733(2) 0.80664(16) 0.0358(6) Uani 1 1 d . . . . .
N2 N 0.1073(2) 0.3832(2) 0.30902(16) 0.0354(6) Uani 1 1 d . . . . .
C1 C 0.1018(3) 0.3464(2) 0.22717(18) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.0400(3) 0.4491(2) 0.33516(19) 0.0345(7) Uani 1 1 d . . . . .
C3 C 0.3250(3) 0.3199(3) 0.4977(2) 0.0435(8) Uani 1 1 d . . . . .
H3 H 0.372485 0.305658 0.541609 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6512(3) 0.2671(2) 0.60714(19) 0.0309(7) Uani 1 1 d . . . . .
C5 C 0.2098(3) 0.2037(2) -0.02736(18) 0.0318(7) Uani 1 1 d . . . . .
C6 C 0.3346(3) 0.1159(2) -0.22223(18) 0.0315(7) Uani 1 1 d . . . . .
C7 C 0.1690(3) 0.1850(2) -0.25307(19) 0.0327(7) Uani 1 1 d . . . . .
H7 H 0.115595 0.202233 -0.291062 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4965(3) 0.0413(2) -0.1936(2) 0.0368(7) Uani 1 1 d . . . . .
C9 C 0.5896(4) -0.0175(3) -0.3071(2) 0.0479(9) Uani 1 1 d . . . . .
H9 H 0.645891 -0.048695 -0.326390 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7823(3) 0.1611(2) 0.40807(19) 0.0305(6) Uani 1 1 d . U . . .
C11 C 0.0968(3) 0.2808(2) 0.05921(18) 0.0307(7) Uani 1 1 d . . . . .
C12 C 0.8264(3) 0.1283(2) 0.2668(2) 0.0329(6) Uani 1 1 d . U . . .
C13 C 0.1192(3) 0.2434(2) -0.02208(18) 0.0318(7) Uani 1 1 d . . . . .
C14 C 0.7143(3) 0.2634(2) 0.7703(2) 0.0360(7) Uani 1 1 d . . . . .
H14 H 0.734295 0.260200 0.827126 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5145(3) 0.4280(2) 0.77844(19) 0.0344(7) Uani 1 1 d . U . . .
C16 C 0.2582(3) 0.4345(2) 0.4219(2) 0.0358(7) Uani 1 1 d . . . . .
H16 H 0.261456 0.499456 0.412788 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0439(3) 0.4203(3) 0.3881(2) 0.0421(8) Uani 1 1 d . . . . .
H17 H -0.060087 0.356574 0.403433 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6019(3) 0.3176(2) 0.66296(19) 0.0322(7) Uani 1 1 d . . . . .
H18 H 0.546139 0.350832 0.645325 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9139(3) 0.0840(2) 0.2951(2) 0.0360(7) Uani 1 1 d . U . . .
C20 C 0.6364(3) 0.3190(2) 0.74796(19) 0.0324(7) Uani 1 1 d . . . . .
C21 C 0.0157(3) 0.3581(2) 0.1682(2) 0.0344(7) Uani 1 1 d . . . . .
H21 H -0.042071 0.388598 0.185873 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2576(3) 0.1431(2) -0.28044(19) 0.0328(7) Uani 1 1 d . . . . .
C23 C 0.5182(3) 0.0127(3) -0.3627(2) 0.0440(9) Uani 1 1 d . . . . .
H23 H 0.526966 0.003384 -0.420017 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7588(3) 0.1682(2) 0.3237(2) 0.0324(6) Uani 1 1 d . U . . .
C25 C 0.3290(3) 0.4135(3) 0.4854(2) 0.0416(8) Uani 1 1 d . . . . .
H25 H 0.380134 0.464150 0.519985 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8699(3) 0.1162(2) 0.4330(2) 0.0340(6) Uani 1 1 d . U . . .
C27 C 0.0622(3) 0.5412(3) 0.3120(2) 0.0414(8) Uani 1 1 d . . . . .
H27 H 0.119000 0.560623 0.275122 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7329(3) 0.2159(2) 0.62827(19) 0.0320(7) Uani 1 1 d . . . . .
C29 C 0.7333(3) 0.1952(2) 0.48081(19) 0.0317(7) Uani 1 1 d . . . . .
C30 C 0.8046(3) 0.1333(2) 0.1805(2) 0.0380(8) Uani 1 1 d . . . . .
C31 C 0.3662(3) 0.5329(3) 0.7189(2) 0.0496(8) Uani 1 1 d . U . . .
H31 H 0.314645 0.568527 0.698518 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4327(3) 0.0570(2) -0.3368(2) 0.0360(7) Uani 1 1 d . . . . .
C33 C 0.1786(3) 0.2671(2) 0.11884(18) 0.0299(6) Uani 1 1 d . . . . .
C34 C 0.9791(3) 0.0456(3) 0.2357(2) 0.0452(9) Uani 1 1 d . . . . .
H34 H 1.038022 0.016092 0.254226 0.054 Uiso 1 1 calc R U . . .
C35 C 0.3240(3) 0.4435(3) 0.7456(2) 0.0478(8) Uani 1 1 d . U . . .
H35 H 0.243411 0.417853 0.743133 0.057 Uiso 1 1 calc R U . . .
C36 C 0.9580(3) 0.0505(3) 0.1545(2) 0.0480(9) Uani 1 1 d . . . . .
H36 H 1.003224 0.025188 0.116896 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3983(3) 0.3915(3) 0.7756(2) 0.0425(7) Uani 1 1 d . U . . .
H37 H 0.368930 0.330514 0.794358 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4217(3) 0.0725(2) -0.25038(19) 0.0338(7) Uani 1 1 d . . . . .
C39 C 0.7754(3) 0.1781(2) 0.5547(2) 0.0339(7) Uani 1 1 d . . . . .
C40 C 0.3252(3) 0.1315(2) -0.13511(18) 0.0316(7) Uani 1 1 d . . . . .
C41 C 0.7610(4) 0.1415(3) 0.0107(2) 0.0549(11) Uani 1 1 d . . . . .
H41 H 0.746243 0.144181 -0.046873 0.066 Uiso 1 1 calc R U . . .
C42 C 0.6978(4) 0.1810(3) 0.0654(2) 0.0509(9) Uani 1 1 d . . . . .
H42 H 0.640206 0.211059 0.045254 0.061 Uiso 1 1 calc R U . . .
C43 C 0.1833(3) 0.3606(2) 0.37237(18) 0.0308(7) Uani 1 1 d . . . . .
C44 C 0.2708(3) 0.1273(3) -0.3664(2) 0.0388(8) Uani 1 1 d . . . . .
H44 H 0.219460 0.145274 -0.405496 0.047 Uiso 1 1 calc R U . . .
C45 C 0.8697(3) 0.0929(2) 0.1232(2) 0.0428(8) Uani 1 1 d . . . . .
C46 C 0.0129(3) 0.3264(2) 0.0852(2) 0.0343(7) Uani 1 1 d . . . . .
H46 H -0.045483 0.335715 0.046663 0.041 Uiso 1 1 calc R U . . .
C47 C 0.7625(3) 0.2135(2) 0.7118(2) 0.0364(7) Uani 1 1 d . . . . .
H47 H 0.815749 0.177618 0.728722 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6446(3) 0.3987(2) 0.8901(2) 0.0357(7) Uani 1 1 d . . . . .
C49 C 0.5571(3) 0.5171(3) 0.7526(3) 0.0494(8) Uani 1 1 d . U . . .
H49 H 0.637737 0.542747 0.755856 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7610(3) 0.4392(3) 0.9076(2) 0.0434(8) Uani 1 1 d . . . . .
H50 H 0.809681 0.446784 0.863948 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4829(4) 0.5698(3) 0.7219(3) 0.0558(9) Uani 1 1 d . U . . .
H51 H 0.512417 0.630696 0.703125 0.067 Uiso 1 1 calc R U . . .
C52 C 0.3545(3) 0.0873(3) -0.3932(2) 0.0410(8) Uani 1 1 d . . . . .
H52 H 0.361925 0.079125 -0.450775 0.049 Uiso 1 1 calc R U . . .
C53 C 0.6204(4) 0.4181(3) 1.0346(2) 0.0524(10) Uani 1 1 d . . . . .
H53 H 0.571825 0.412051 1.078335 0.063 Uiso 1 1 calc R U . . .
C54 C 0.6711(3) 0.2114(3) 0.2913(2) 0.0395(8) Uani 1 1 d . . . . .
H54 H 0.625324 0.237410 0.328009 0.047 Uiso 1 1 calc R U . . .
C55 C 0.0011(3) 0.6055(3) 0.3428(2) 0.0442(8) Uani 1 1 d . . . . .
H55 H 0.015659 0.668847 0.326506 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2521(3) 0.2457(3) 0.4468(2) 0.0430(8) Uani 1 1 d . . . . .
H56 H 0.251667 0.180788 0.454486 0.052 Uiso 1 1 calc R U . . .
C57 C 0.1636(3) 0.1995(2) -0.16973(18) 0.0312(7) Uani 1 1 d . . . . .
C58 C 0.2390(3) 0.1755(2) -0.10989(18) 0.0306(7) Uani 1 1 d . . . . .
C59 C 0.5741(3) 0.3872(3) 0.9541(2) 0.0456(9) Uani 1 1 d . . . . .
H59 H 0.494409 0.358223 0.942853 0.055 Uiso 1 1 calc R U . . .
C60 C 0.6526(3) 0.2156(3) 0.2091(2) 0.0451(8) Uani 1 1 d . . . . .
H60 H 0.594178 0.245162 0.189621 0.054 Uiso 1 1 calc R U . . .
C61 C 0.1802(3) 0.2660(2) 0.38500(19) 0.0369(7) Uani 1 1 d . . . . .
H61 H 0.128420 0.215157 0.351041 0.044 Uiso 1 1 calc R U . . .
C62 C 0.4021(3) 0.0995(3) -0.0793(2) 0.0385(8) Uani 1 1 d . . . . .
H62 H 0.396522 0.109162 -0.021564 0.046 Uiso 1 1 calc R U . . .
C63 C 0.7365(4) 0.4577(3) 1.0517(2) 0.0487(9) Uani 1 1 d . . . . .
H63 H 0.768051 0.477335 1.107129 0.058 Uiso 1 1 calc R U . . .
C64 C 0.9343(3) 0.0777(2) 0.3798(2) 0.0360(7) Uani 1 1 d . U . . .
H64 H 0.991620 0.047271 0.399742 0.043 Uiso 1 1 calc R U . . .
C65 C 0.8450(4) 0.0981(3) 0.0386(2) 0.0502(10) Uani 1 1 d . . . . .
H65 H 0.887414 0.071170 -0.000126 0.060 Uiso 1 1 calc R U . . .
C66 C 0.5806(3) -0.0030(3) -0.2227(2) 0.0433(8) Uani 1 1 d . . . . .
H66 H 0.631527 -0.023153 -0.184718 0.052 Uiso 1 1 calc R U . . .
C67 C 0.1845(3) 0.2974(2) 0.20106(18) 0.0315(7) Uani 1 1 d . . . . .
H67 H 0.242075 0.285855 0.239161 0.038 Uiso 1 1 calc R U . . .
C68 C 0.7179(3) 0.1773(3) 0.1506(2) 0.0412(8) Uani 1 1 d . . . . .
C69 C -0.0803(3) 0.5782(3) 0.3967(2) 0.0452(9) Uani 1 1 d . . . . .
H69 H -0.120214 0.622965 0.419020 0.054 Uiso 1 1 calc R U . . .
C70 C 0.8066(3) 0.4686(3) 0.9879(2) 0.0462(9) Uani 1 1 d . . . . .
H70 H 0.886509 0.496425 0.999490 0.055 Uiso 1 1 calc R U . . .
C71 C -0.1039(3) 0.4852(3) 0.4185(2) 0.0502(9) Uani 1 1 d . . . . .
H71 H -0.161706 0.465702 0.454544 0.060 Uiso 1 1 calc R U . . .
C72 C 0.4825(3) 0.0559(3) -0.1070(2) 0.0410(8) Uani 1 1 d . . . . .
H72 H 0.531141 0.034202 -0.068301 0.049 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 O1 1.431(2) . ?
S1 O4 1.429(3) . ?
S1 C4 1.786(3) . ?
S1 C29 1.787(3) . ?
S2 O2 1.431(3) . ?
S2 O8 1.427(3) . ?
S2 C13 1.774(3) . ?
S2 C57 1.788(3) . ?
S3 O3 1.424(3) . ?
S3 O6 1.433(3) . ?
S3 C5 1.779(3) . ?
S3 C33 1.774(3) . ?
S4 O5 1.430(3) . ?
S4 O7 1.432(3) . ?
S4 C26 1.773(3) . ?
S4 C39 1.766(3) . ?
N1 C15 1.441(4) . ?
N1 C20 1.385(4) . ?
N1 C48 1.436(4) . ?
N2 C1 1.386(4) . ?
N2 C2 1.436(4) . ?
N2 C43 1.439(4) . ?
C1 C21 1.412(5) . ?
C1 C67 1.413(5) . ?
C2 C17 1.387(5) . ?
C2 C27 1.379(5) . ?
C3 H3 0.9500 . ?
C3 C25 1.367(5) . ?
C3 C56 1.383(5) . ?
C4 C18 1.366(4) . ?
C4 C28 1.398(5) . ?
C5 C13 1.345(5) . ?
C5 C58 1.463(4) . ?
C6 C22 1.421(5) . ?
C6 C38 1.418(5) . ?
C6 C40 1.437(4) . ?
C7 H7 0.9500 . ?
C7 C22 1.417(5) . ?
C7 C57 1.367(4) . ?
C8 C38 1.417(5) . ?
C8 C66 1.400(5) . ?
C8 C72 1.439(5) . ?
C9 H9 0.9500 . ?
C9 C23 1.371(6) . ?
C9 C66 1.392(5) . ?
C10 C24 1.403(5) . ?
C10 C26 1.409(5) . ?
C10 C29 1.459(4) . ?
C11 C13 1.455(4) . ?
C11 C33 1.393(4) . ?
C11 C46 1.394(5) . ?
C12 C19 1.419(5) . ?
C12 C24 1.442(4) . ?
C12 C30 1.426(5) . ?
C14 H14 0.9500 . ?
C14 C20 1.412(5) . ?
C14 C47 1.381(5) . ?
C15 C37 1.370(5) . ?
C15 C49 1.377(5) . ?
C16 H16 0.9500 . ?
C16 C25 1.391(5) . ?
C16 C43 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C71 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C20 1.418(4) . ?
C19 C34 1.439(5) . ?
C19 C64 1.401(5) . ?
C21 H21 0.9500 . ?
C21 C46 1.387(5) . ?
C22 C44 1.428(4) . ?
C23 H23 0.9500 . ?
C23 C32 1.397(5) . ?
C24 C54 1.433(5) . ?
C25 H25 0.9500 . ?
C26 C64 1.366(5) . ?
C27 H27 0.9500 . ?
C27 C55 1.389(5) . ?
C28 C39 1.450(5) . ?
C28 C47 1.391(5) . ?
C29 C39 1.339(5) . ?
C30 C45 1.429(5) . ?
C30 C68 1.416(5) . ?
C31 H31 0.9500 . ?
C31 C35 1.386(6) . ?
C31 C51 1.376(6) . ?
C32 C38 1.430(5) . ?
C32 C52 1.434(5) . ?
C33 C67 1.367(4) . ?
C34 H34 0.9500 . ?
C34 C36 1.344(6) . ?
C35 H35 0.9500 . ?
C35 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C36 C45 1.425(6) . ?
C37 H37 0.9500 . ?
C40 C58 1.398(5) . ?
C40 C62 1.431(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(6) . ?
C41 C65 1.374(6) . ?
C42 H42 0.9500 . ?
C42 C68 1.403(5) . ?
C43 C61 1.384(5) . ?
C44 H44 0.9500 . ?
C44 C52 1.347(5) . ?
C45 C65 1.404(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C50 1.384(5) . ?
C48 C59 1.388(5) . ?
C49 H49 0.9500 . ?
C49 C51 1.390(6) . ?
C50 H50 0.9500 . ?
C50 C70 1.379(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C59 1.386(5) . ?
C53 C63 1.378(6) . ?
C54 H54 0.9500 . ?
C54 C60 1.354(5) . ?
C55 H55 0.9500 . ?
C55 C69 1.373(6) . ?
C56 H56 0.9500 . ?
C56 C61 1.377(5) . ?
C57 C58 1.404(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C60 C68 1.429(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C72 1.349(5) . ?
C63 H63 0.9500 . ?
C63 C70 1.381(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C69 C71 1.382(6) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

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
O1 S1 C4 111.44(14) . . ?
O1 S1 C29 109.76(14) . . ?
O4 S1 O1 118.18(15) . . ?
O4 S1 C4 110.42(14) . . ?
O4 S1 C29 111.46(15) . . ?
C4 S1 C29 92.69(15) . . ?
O2 S2 C13 110.55(15) . . ?
O2 S2 C57 110.00(15) . . ?
O8 S2 O2 118.16(16) . . ?
O8 S2 C13 110.92(15) . . ?
O8 S2 C57 112.13(16) . . ?
C13 S2 C57 92.04(15) . . ?
O3 S3 O6 118.18(17) . . ?
O3 S3 C5 111.44(16) . . ?
O3 S3 C33 111.18(15) . . ?
O6 S3 C5 110.31(15) . . ?
O6 S3 C33 110.37(15) . . ?
C33 S3 C5 92.41(15) . . ?
O5 S4 O7 117.47(16) . . ?
O5 S4 C26 111.17(15) . . ?
O5 S4 C39 110.32(16) . . ?
O7 S4 C26 111.65(16) . . ?
O7 S4 C39 111.22(15) . . ?
C39 S4 C26 92.19(15) . . ?
C20 N1 C15 118.0(3) . . ?
C20 N1 C48 123.4(3) . . ?
C48 N1 C15 116.5(3) . . ?
C1 N2 C2 121.7(3) . . ?
C1 N2 C43 122.3(3) . . ?
C2 N2 C43 115.9(2) . . ?
N2 C1 C21 121.4(3) . . ?
N2 C1 C67 119.9(3) . . ?
C21 C1 C67 118.7(3) . . ?
C17 C2 N2 118.8(3) . . ?
C27 C2 N2 120.9(3) . . ?
C27 C2 C17 120.2(3) . . ?
C25 C3 H3 119.8 . . ?
C25 C3 C56 120.4(3) . . ?
C56 C3 H3 119.8 . . ?
C18 C4 S1 125.6(3) . . ?
C18 C4 C28 124.3(3) . . ?
C28 C4 S1 110.1(2) . . ?
C13 C5 S3 108.4(2) . . ?
C13 C5 C58 117.6(3) . . ?
C58 C5 S3 133.9(3) . . ?
C22 C6 C40 120.8(3) . . ?
C38 C6 C22 119.6(3) . . ?
C38 C6 C40 119.5(3) . . ?
C22 C7 H7 121.4 . . ?
C57 C7 H7 121.4 . . ?
C57 C7 C22 117.2(3) . . ?
C38 C8 C72 118.3(3) . . ?
C66 C8 C38 119.7(3) . . ?
C66 C8 C72 122.0(3) . . ?
C23 C9 H9 119.6 . . ?
C23 C9 C66 120.8(4) . . ?
C66 C9 H9 119.6 . . ?
C24 C10 C26 119.0(3) . . ?
C24 C10 C29 131.6(3) . . ?
C26 C10 C29 109.4(3) . . ?
C33 C11 C13 110.1(3) . . ?
C33 C11 C46 117.9(3) . . ?
C46 C11 C13 132.1(3) . . ?
C19 C12 C24 121.2(3) . . ?
C19 C12 C30 119.5(3) . . ?
C30 C12 C24 119.3(3) . . ?
C5 C13 S2 109.4(2) . . ?
C5 C13 C11 117.9(3) . . ?
C11 C13 S2 132.4(3) . . ?
C20 C14 H14 119.0 . . ?
C47 C14 H14 119.0 . . ?
C47 C14 C20 121.9(3) . . ?
C37 C15 N1 120.7(3) . . ?
C37 C15 C49 120.2(3) . . ?
C49 C15 N1 119.2(3) . . ?
C25 C16 H16 120.1 . . ?
C43 C16 H16 120.1 . . ?
C43 C16 C25 119.8(3) . . ?
C2 C17 H17 120.3 . . ?
C71 C17 C2 119.5(4) . . ?
C71 C17 H17 120.3 . . ?
C4 C18 H18 121.0 . . ?
C4 C18 C20 118.1(3) . . ?
C20 C18 H18 121.0 . . ?
C12 C19 C34 118.9(3) . . ?
C64 C19 C12 119.6(3) . . ?
C64 C19 C34 121.5(3) . . ?
N1 C20 C14 121.7(3) . . ?
N1 C20 C18 120.2(3) . . ?
C14 C20 C18 118.1(3) . . ?
C1 C21 H21 119.0 . . ?
C46 C21 C1 122.0(3) . . ?
C46 C21 H21 119.0 . . ?
C6 C22 C44 119.0(3) . . ?
C7 C22 C6 120.1(3) . . ?
C7 C22 C44 120.9(3) . . ?
C9 C23 H23 119.4 . . ?
C9 C23 C32 121.3(3) . . ?
C32 C23 H23 119.4 . . ?
C10 C24 C12 117.5(3) . . ?
C10 C24 C54 123.9(3) . . ?
C54 C24 C12 118.6(3) . . ?
C3 C25 C16 119.9(3) . . ?
C3 C25 H25 120.1 . . ?
C16 C25 H25 120.1 . . ?
C10 C26 S4 111.2(2) . . ?
C64 C26 S4 124.7(3) . . ?
C64 C26 C10 124.1(3) . . ?
C2 C27 H27 120.2 . . ?
C2 C27 C55 119.6(3) . . ?
C55 C27 H27 120.2 . . ?
C4 C28 C39 110.4(3) . . ?
C47 C28 C4 117.5(3) . . ?
C47 C28 C39 132.1(3) . . ?
C10 C29 S1 134.7(3) . . ?
C39 C29 S1 107.7(2) . . ?
C39 C29 C10 117.6(3) . . ?
C12 C30 C45 120.0(3) . . ?
C68 C30 C12 120.7(3) . . ?
C68 C30 C45 119.4(3) . . ?
C35 C31 H31 120.1 . . ?
C51 C31 H31 120.1 . . ?
C51 C31 C35 119.9(4) . . ?
C23 C32 C38 118.9(3) . . ?
C23 C32 C52 122.9(3) . . ?
C38 C32 C52 118.2(3) . . ?
C11 C33 S3 111.0(2) . . ?
C67 C33 S3 124.2(2) . . ?
C67 C33 C11 124.8(3) . . ?
C19 C34 H34 119.4 . . ?
C36 C34 C19 121.2(4) . . ?
C36 C34 H34 119.4 . . ?
C31 C35 H35 119.8 . . ?
C37 C35 C31 120.4(4) . . ?
C37 C35 H35 119.8 . . ?
C34 C36 H36 119.1 . . ?
C34 C36 C45 121.7(3) . . ?
C45 C36 H36 119.1 . . ?
C15 C37 C35 119.8(4) . . ?
C15 C37 H37 120.1 . . ?
C35 C37 H37 120.1 . . ?
C6 C38 C32 120.2(3) . . ?
C8 C38 C6 120.6(3) . . ?
C8 C38 C32 119.2(3) . . ?
C28 C39 S4 131.6(3) . . ?
C29 C39 S4 109.6(2) . . ?
C29 C39 C28 118.8(3) . . ?
C58 C40 C6 117.7(3) . . ?
C58 C40 C62 123.7(3) . . ?
C62 C40 C6 118.6(3) . . ?
C42 C41 H41 119.7 . . ?
C65 C41 H41 119.7 . . ?
C65 C41 C42 120.7(4) . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C68 120.5(4) . . ?
C68 C42 H42 119.7 . . ?
C16 C43 N2 119.4(3) . . ?
C16 C43 C61 120.0(3) . . ?
C61 C43 N2 120.7(3) . . ?
C22 C44 H44 119.3 . . ?
C52 C44 C22 121.5(3) . . ?
C52 C44 H44 119.3 . . ?
C36 C45 C30 118.6(3) . . ?
C65 C45 C30 118.5(4) . . ?
C65 C45 C36 122.9(3) . . ?
C11 C46 H46 120.4 . . ?
C21 C46 C11 119.2(3) . . ?
C21 C46 H46 120.4 . . ?
C14 C47 C28 120.0(3) . . ?
C14 C47 H47 120.0 . . ?
C28 C47 H47 120.0 . . ?
C50 C48 N1 121.5(3) . . ?
C50 C48 C59 119.5(3) . . ?
C59 C48 N1 118.8(3) . . ?
C15 C49 H49 119.8 . . ?
C15 C49 C51 120.4(4) . . ?
C51 C49 H49 119.8 . . ?
C48 C50 H50 119.8 . . ?
C70 C50 C48 120.4(3) . . ?
C70 C50 H50 119.8 . . ?
C31 C51 C49 119.3(4) . . ?
C31 C51 H51 120.3 . . ?
C49 C51 H51 120.3 . . ?
C32 C52 H52 119.3 . . ?
C44 C52 C32 121.5(3) . . ?
C44 C52 H52 119.3 . . ?
C59 C53 H53 119.8 . . ?
C63 C53 H53 119.8 . . ?
C63 C53 C59 120.5(4) . . ?
C24 C54 H54 119.6 . . ?
C60 C54 C24 120.9(3) . . ?
C60 C54 H54 119.6 . . ?
C27 C55 H55 119.8 . . ?
C69 C55 C27 120.4(4) . . ?
C69 C55 H55 119.8 . . ?
C3 C56 H56 120.0 . . ?
C61 C56 C3 119.9(3) . . ?
C61 C56 H56 120.0 . . ?
C7 C57 S2 124.2(3) . . ?
C7 C57 C58 124.7(3) . . ?
C58 C57 S2 111.1(2) . . ?
C40 C58 C5 130.9(3) . . ?
C40 C58 C57 119.4(3) . . ?
C57 C58 C5 109.7(3) . . ?
C48 C59 H59 120.2 . . ?
C53 C59 C48 119.7(4) . . ?
C53 C59 H59 120.2 . . ?
C54 C60 H60 118.8 . . ?
C54 C60 C68 122.3(4) . . ?
C68 C60 H60 118.8 . . ?
C43 C61 H61 120.0 . . ?
C56 C61 C43 120.0(3) . . ?
C56 C61 H61 120.0 . . ?
C40 C62 H62 119.3 . . ?
C72 C62 C40 121.3(3) . . ?
C72 C62 H62 119.3 . . ?
C53 C63 H63 120.1 . . ?
C53 C63 C70 119.7(3) . . ?
C70 C63 H63 120.1 . . ?
C19 C64 H64 120.7 . . ?
C26 C64 C19 118.5(3) . . ?
C26 C64 H64 120.7 . . ?
C41 C65 C45 121.4(4) . . ?
C41 C65 H65 119.3 . . ?
C45 C65 H65 119.3 . . ?
C8 C66 H66 119.9 . . ?
C9 C66 C8 120.1(4) . . ?
C9 C66 H66 119.9 . . ?
C1 C67 H67 121.3 . . ?
C33 C67 C1 117.4(3) . . ?
C33 C67 H67 121.3 . . ?
C30 C68 C60 118.2(3) . . ?
C42 C68 C30 119.6(3) . . ?
C42 C68 C60 122.2(4) . . ?
C55 C69 H69 120.1 . . ?
C55 C69 C71 119.7(3) . . ?
C71 C69 H69 120.1 . . ?
C50 C70 C63 120.2(4) . . ?
C50 C70 H70 119.9 . . ?
C63 C70 H70 119.9 . . ?
C17 C71 H71 119.8 . . ?
C69 C71 C17 120.5(3) . . ?
C69 C71 H71 119.8 . . ?
C8 C72 H72 119.2 . . ?
C62 C72 C8 121.7(3) . . ?
C62 C72 H72 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C4 C18 C20 -178.5(2) . . . . ?
S1 C4 C28 C39 4.5(3) . . . . ?
S1 C4 C28 C47 -178.3(2) . . . . ?
S1 C29 C39 S4 178.01(16) . . . . ?
S1 C29 C39 C28 -3.8(4) . . . . ?
S2 C57 C58 C5 -3.5(3) . . . . ?
S2 C57 C58 C40 176.5(2) . . . . ?
S3 C5 C13 S2 177.73(16) . . . . ?
S3 C5 C13 C11 2.8(4) . . . . ?
S3 C5 C58 C40 6.1(6) . . . . ?
S3 C5 C58 C57 -173.9(3) . . . . ?
S3 C33 C67 C1 -179.9(2) . . . . ?
S4 C26 C64 C19 178.5(2) . . . . ?
O1 S1 C4 C18 -74.0(3) . . . . ?
O1 S1 C4 C28 106.8(2) . . . . ?
O1 S1 C29 C10 70.9(4) . . . . ?
O1 S1 C29 C39 -108.7(2) . . . . ?
O2 S2 C13 C5 109.5(3) . . . . ?
O2 S2 C13 C11 -76.5(3) . . . . ?
O2 S2 C57 C7 69.0(3) . . . . ?
O2 S2 C57 C58 -109.1(2) . . . . ?
O3 S3 C5 C13 -117.6(3) . . . . ?
O3 S3 C5 C58 58.1(4) . . . . ?
O3 S3 C33 C11 118.0(2) . . . . ?
O3 S3 C33 C67 -62.4(3) . . . . ?
O4 S1 C4 C18 59.4(3) . . . . ?
O4 S1 C4 C28 -119.8(2) . . . . ?
O4 S1 C29 C10 -61.9(4) . . . . ?
O4 S1 C29 C39 118.5(2) . . . . ?
O5 S4 C26 C10 109.2(2) . . . . ?
O5 S4 C26 C64 -68.6(3) . . . . ?
O5 S4 C39 C28 71.5(4) . . . . ?
O5 S4 C39 C29 -110.6(3) . . . . ?
O6 S3 C5 C13 109.1(3) . . . . ?
O6 S3 C5 C58 -75.2(4) . . . . ?
O6 S3 C33 C11 -108.8(2) . . . . ?
O6 S3 C33 C67 70.8(3) . . . . ?
O7 S4 C26 C10 -117.5(2) . . . . ?
O7 S4 C26 C64 64.7(3) . . . . ?
O7 S4 C39 C28 -60.7(4) . . . . ?
O7 S4 C39 C29 117.2(3) . . . . ?
O8 S2 C13 C5 -117.4(3) . . . . ?
O8 S2 C13 C11 56.5(4) . . . . ?
O8 S2 C57 C7 -64.6(3) . . . . ?
O8 S2 C57 C58 117.3(2) . . . . ?
N1 C15 C37 C35 -177.6(3) . . . . ?
N1 C15 C49 C51 177.3(4) . . . . ?
N1 C48 C50 C70 175.8(3) . . . . ?
N1 C48 C59 C53 -175.0(4) . . . . ?
N2 C1 C21 C46 176.3(3) . . . . ?
N2 C1 C67 C33 -176.6(3) . . . . ?
N2 C2 C17 C71 175.4(3) . . . . ?
N2 C2 C27 C55 -175.5(3) . . . . ?
N2 C43 C61 C56 -178.9(3) . . . . ?
C1 N2 C2 C17 115.2(4) . . . . ?
C1 N2 C2 C27 -68.4(4) . . . . ?
C1 N2 C43 C16 126.2(3) . . . . ?
C1 N2 C43 C61 -55.2(4) . . . . ?
C1 C21 C46 C11 0.7(5) . . . . ?
C2 N2 C1 C21 -11.4(5) . . . . ?
C2 N2 C1 C67 167.6(3) . . . . ?
C2 N2 C43 C16 -51.8(4) . . . . ?
C2 N2 C43 C61 126.9(3) . . . . ?
C2 C17 C71 C69 -0.3(6) . . . . ?
C2 C27 C55 C69 0.6(6) . . . . ?
C3 C56 C61 C43 1.9(5) . . . . ?
C4 S1 C29 C10 -175.1(3) . . . . ?
C4 S1 C29 C39 5.3(3) . . . . ?
C4 C18 C20 N1 176.5(3) . . . . ?
C4 C18 C20 C14 -3.8(5) . . . . ?
C4 C28 C39 S4 177.3(3) . . . . ?
C4 C28 C39 C29 -0.5(4) . . . . ?
C4 C28 C47 C14 -2.2(5) . . . . ?
C5 S3 C33 C11 3.9(3) . . . . ?
C5 S3 C33 C67 -176.5(3) . . . . ?
C6 C22 C44 C52 -0.1(5) . . . . ?
C6 C40 C58 C5 -177.8(3) . . . . ?
C6 C40 C58 C57 2.1(5) . . . . ?
C6 C40 C62 C72 0.3(5) . . . . ?
C7 C22 C44 C52 -179.8(3) . . . . ?
C7 C57 C58 C5 178.4(3) . . . . ?
C7 C57 C58 C40 -1.6(5) . . . . ?
C9 C23 C32 C38 1.3(5) . . . . ?
C9 C23 C32 C52 -178.4(3) . . . . ?
C10 C24 C54 C60 -179.7(3) . . . . ?
C10 C26 C64 C19 1.0(5) . . . . ?
C10 C29 C39 S4 -1.7(4) . . . . ?
C10 C29 C39 C28 176.5(3) . . . . ?
C11 C33 C67 C1 -0.3(5) . . . . ?
C12 C19 C34 C36 -0.3(5) . . . . ?
C12 C19 C64 C26 -1.1(5) . . . . ?
C12 C24 C54 C60 -0.6(5) . . . . ?
C12 C30 C45 C36 -1.8(5) . . . . ?
C12 C30 C45 C65 179.3(3) . . . . ?
C12 C30 C68 C42 -179.8(3) . . . . ?
C12 C30 C68 C60 -0.5(5) . . . . ?
C13 S2 C57 C7 -178.2(3) . . . . ?
C13 S2 C57 C58 3.7(3) . . . . ?
C13 C5 C58 C40 -178.6(3) . . . . ?
C13 C5 C58 C57 1.5(4) . . . . ?
C13 C11 C33 S3 -2.9(3) . . . . ?
C13 C11 C33 C67 177.4(3) . . . . ?
C13 C11 C46 C21 -177.4(3) . . . . ?
C15 N1 C20 C14 179.9(3) . . . . ?
C15 N1 C20 C18 -0.4(5) . . . . ?
C15 N1 C48 C50 -113.0(4) . . . . ?
C15 N1 C48 C59 63.2(4) . . . . ?
C15 C49 C51 C31 1.2(6) . . . . ?
C16 C43 C61 C56 -0.2(5) . . . . ?
C17 C2 C27 C55 0.8(5) . . . . ?
C18 C4 C28 C39 -174.7(3) . . . . ?
C18 C4 C28 C47 2.5(5) . . . . ?
C19 C12 C24 C10 -0.4(5) . . . . ?
C19 C12 C24 C54 -179.6(3) . . . . ?
C19 C12 C30 C45 0.7(5) . . . . ?
C19 C12 C30 C68 -179.9(3) . . . . ?
C19 C34 C36 C45 -0.8(6) . . . . ?
C20 N1 C15 C37 95.4(4) . . . . ?
C20 N1 C15 C49 -83.3(4) . . . . ?
C20 N1 C48 C50 50.2(5) . . . . ?
C20 N1 C48 C59 -133.6(4) . . . . ?
C20 C14 C47 C28 -1.1(5) . . . . ?
C21 C1 C67 C33 2.4(5) . . . . ?
C22 C6 C38 C8 -177.5(3) . . . . ?
C22 C6 C38 C32 0.5(5) . . . . ?
C22 C6 C40 C58 -0.9(4) . . . . ?
C22 C6 C40 C62 177.7(3) . . . . ?
C22 C7 C57 S2 -178.2(2) . . . . ?
C22 C7 C57 C58 -0.3(5) . . . . ?
C22 C44 C52 C32 1.4(5) . . . . ?
C23 C9 C66 C8 1.2(6) . . . . ?
C23 C32 C38 C6 -179.0(3) . . . . ?
C23 C32 C38 C8 -1.0(5) . . . . ?
C23 C32 C52 C44 178.0(3) . . . . ?
C24 C10 C26 S4 -178.4(2) . . . . ?
C24 C10 C26 C64 -0.6(5) . . . . ?
C24 C10 C29 S1 1.3(6) . . . . ?
C24 C10 C29 C39 -179.1(3) . . . . ?
C24 C12 C19 C34 -179.9(3) . . . . ?
C24 C12 C19 C64 0.8(5) . . . . ?
C24 C12 C30 C45 -179.0(3) . . . . ?
C24 C12 C30 C68 0.3(5) . . . . ?
C24 C54 C60 C68 0.4(6) . . . . ?
C25 C3 C56 C61 -2.3(6) . . . . ?
C25 C16 C43 N2 177.6(3) . . . . ?
C25 C16 C43 C61 -1.1(5) . . . . ?
C26 S4 C39 C28 -174.9(3) . . . . ?
C26 S4 C39 C29 3.0(3) . . . . ?
C26 C10 C24 C12 0.2(4) . . . . ?
C26 C10 C24 C54 179.4(3) . . . . ?
C26 C10 C29 S1 179.4(3) . . . . ?
C26 C10 C29 C39 -1.0(4) . . . . ?
C27 C2 C17 C71 -1.0(5) . . . . ?
C27 C55 C69 C71 -2.0(6) . . . . ?
C28 C4 C18 C20 0.5(5) . . . . ?
C29 S1 C4 C18 173.5(3) . . . . ?
C29 S1 C4 C28 -5.7(3) . . . . ?
C29 C10 C24 C12 178.2(3) . . . . ?
C29 C10 C24 C54 -2.7(6) . . . . ?
C29 C10 C26 S4 3.2(3) . . . . ?
C29 C10 C26 C64 -179.0(3) . . . . ?
C30 C12 C19 C34 0.3(5) . . . . ?
C30 C12 C19 C64 -179.0(3) . . . . ?
C30 C12 C24 C10 179.4(3) . . . . ?
C30 C12 C24 C54 0.2(5) . . . . ?
C30 C45 C65 C41 0.4(5) . . . . ?
C31 C35 C37 C15 -0.6(6) . . . . ?
C33 S3 C5 C13 -3.7(3) . . . . ?
C33 S3 C5 C58 172.0(3) . . . . ?
C33 C11 C13 S2 -173.5(3) . . . . ?
C33 C11 C13 C5 0.1(4) . . . . ?
C33 C11 C46 C21 1.5(5) . . . . ?
C34 C19 C64 C26 179.6(3) . . . . ?
C34 C36 C45 C30 1.9(5) . . . . ?
C34 C36 C45 C65 -179.3(4) . . . . ?
C35 C31 C51 C49 -0.7(6) . . . . ?
C36 C45 C65 C41 -178.5(4) . . . . ?
C37 C15 C49 C51 -1.4(6) . . . . ?
C38 C6 C22 C7 178.9(3) . . . . ?
C38 C6 C22 C44 -0.8(5) . . . . ?
C38 C6 C40 C58 179.3(3) . . . . ?
C38 C6 C40 C62 -2.2(5) . . . . ?
C38 C8 C66 C9 -0.9(5) . . . . ?
C38 C8 C72 C62 -1.2(5) . . . . ?
C38 C32 C52 C44 -1.7(5) . . . . ?
C39 S4 C26 C10 -3.6(3) . . . . ?
C39 S4 C26 C64 178.6(3) . . . . ?
C39 C28 C47 C14 174.3(3) . . . . ?
C40 C6 C22 C7 -1.0(5) . . . . ?
C40 C6 C22 C44 179.3(3) . . . . ?
C40 C6 C38 C8 2.4(5) . . . . ?
C40 C6 C38 C32 -179.6(3) . . . . ?
C40 C62 C72 C8 1.4(6) . . . . ?
C41 C42 C68 C30 0.6(6) . . . . ?
C41 C42 C68 C60 -178.7(4) . . . . ?
C42 C41 C65 C45 -0.2(6) . . . . ?
C43 N2 C1 C21 170.8(3) . . . . ?
C43 N2 C1 C67 -10.2(5) . . . . ?
C43 N2 C2 C17 -66.9(4) . . . . ?
C43 N2 C2 C27 109.5(4) . . . . ?
C43 C16 C25 C3 0.7(5) . . . . ?
C45 C30 C68 C42 -0.5(5) . . . . ?
C45 C30 C68 C60 178.9(3) . . . . ?
C46 C11 C13 S2 5.5(6) . . . . ?
C46 C11 C13 C5 179.0(3) . . . . ?
C46 C11 C33 S3 177.9(2) . . . . ?
C46 C11 C33 C67 -1.7(5) . . . . ?
C47 C14 C20 N1 -176.2(3) . . . . ?
C47 C14 C20 C18 4.1(5) . . . . ?
C47 C28 C39 S4 0.7(6) . . . . ?
C47 C28 C39 C29 -177.1(3) . . . . ?
C48 N1 C15 C37 -100.5(4) . . . . ?
C48 N1 C15 C49 80.8(4) . . . . ?
C48 N1 C20 C14 17.0(5) . . . . ?
C48 N1 C20 C18 -163.4(3) . . . . ?
C48 C50 C70 C63 0.1(6) . . . . ?
C49 C15 C37 C35 1.1(5) . . . . ?
C50 C48 C59 C53 1.3(6) . . . . ?
C51 C31 C35 C37 0.4(6) . . . . ?
C52 C32 C38 C6 0.7(5) . . . . ?
C52 C32 C38 C8 178.7(3) . . . . ?
C53 C63 C70 C50 -0.6(6) . . . . ?
C54 C60 C68 C30 0.1(6) . . . . ?
C54 C60 C68 C42 179.4(4) . . . . ?
C55 C69 C71 C17 1.8(6) . . . . ?
C56 C3 C25 C16 1.0(6) . . . . ?
C57 S2 C13 C5 -2.7(3) . . . . ?
C57 S2 C13 C11 171.2(3) . . . . ?
C57 C7 C22 C6 1.5(5) . . . . ?
C57 C7 C22 C44 -178.7(3) . . . . ?
C58 C5 C13 S2 1.2(4) . . . . ?
C58 C5 C13 C11 -173.7(3) . . . . ?
C58 C40 C62 C72 178.8(3) . . . . ?
C59 C48 C50 C70 -0.4(6) . . . . ?
C59 C53 C63 C70 1.5(7) . . . . ?
C62 C40 C58 C5 3.7(6) . . . . ?
C62 C40 C58 C57 -176.4(3) . . . . ?
C63 C53 C59 C48 -1.9(6) . . . . ?
C64 C19 C34 C36 179.0(3) . . . . ?
C65 C41 C42 C68 -0.3(6) . . . . ?
C66 C8 C38 C6 178.8(3) . . . . ?
C66 C8 C38 C32 0.8(5) . . . . ?
C66 C8 C72 C62 179.3(4) . . . . ?
C66 C9 C23 C32 -1.4(6) . . . . ?
C67 C1 C21 C46 -2.7(5) . . . . ?
C68 C30 C45 C36 178.8(3) . . . . ?
C68 C30 C45 C65 0.0(5) . . . . ?
C72 C8 C38 C6 -0.8(5) . . . . ?
C72 C8 C38 C32 -178.8(3) . . . . ?
C72 C8 C66 C9 178.7(3) . . . . ?

_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 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.922
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_compound_source        'room temperature'
