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

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

data_S-B2T4
_database_code_depnum_ccdc_archive 'CCDC 2103144'
loop_
_audit_author_name
_audit_author_address
'Takuma Yasuda'
;Kyushu University
Japan
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            S-B2T4
_chemical_name_systematic        S-B2T4
_chemical_formula_moiety         'C34 H40 S4'
_chemical_formula_sum            'C34 H40 S4'
_chemical_formula_weight         576.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.1351(19)
_cell_length_b                   4.7828(9)
_cell_length_c                   41.376(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.234(13)
_cell_angle_gamma                90
_cell_volume                     2947.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    113
_cell_measurement_theta_max      28.9460
_cell_measurement_theta_min      1.8300
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1717
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            19692
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.001
_diffrn_ambient_temperature      113
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn70 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   24.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50   24.00    --  -20.00  45.00 270.00  360
  3  ω   -110.00  70.00   0.50   24.00    --  -20.00  45.00  90.00  360
  4  ω   -110.00 -20.00   0.50   24.00    --  -20.00  45.00 180.00  180
;
_diffrn_measurement_device       AFC10
_diffrn_measurement_device_type  'Fixed Chi 2 circle'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0036087000
_diffrn_orient_matrix_UB_12      -0.0108251000
_diffrn_orient_matrix_UB_13      0.0168293000
_diffrn_orient_matrix_UB_21      0.0416602500
_diffrn_orient_matrix_UB_22      0.0717693500
_diffrn_orient_matrix_UB_23      0.0043673500
_diffrn_orient_matrix_UB_31      -0.0228084500
_diffrn_orient_matrix_UB_32      0.1292709500
_diffrn_orient_matrix_UB_33      -0.0011972500
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           16.0000
_diffrn_source_power             0.8000
_diffrn_source_type              micromax007
_diffrn_source_voltage           50.0000
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2520
_reflns_number_total             3377
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.097
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.1378
_refine_ls_restrained_S_all      1.175
_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)+(0.1634P)²+27.7918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3516
_refine_ls_wR_factor_ref         0.3679
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(C23)=
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=
 Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C)
;
_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
C1 C 0.6380(4) 0.1404(17) 0.52527(16) 0.0383(17) Uani 1 1 d . . . . .
C2 C 0.5562(4) 0.2370(16) 0.53137(15) 0.0352(16) Uani 1 1 d . . . . .
C3 C 0.4855(4) 0.0913(15) 0.51027(14) 0.0307(15) Uani 1 1 d . . . . .
C4 C 0.6573(4) 0.4920(18) 0.56992(16) 0.0372(16) Uani 1 1 d . . . . .
C5 C 0.5647(4) 0.4337(16) 0.55698(15) 0.0347(16) Uani 1 1 d . . . . .
C6 C 0.4999(4) 0.5787(17) 0.56997(17) 0.0393(17) Uani 1 1 d . . . . .
H6 H 0.4382 0.5476 0.5613 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5231(5) 0.769(2) 0.59545(18) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.6157(4) 0.819(2) 0.60745(17) 0.0454(19) Uani 1 1 d . . . . .
H8 H 0.6326 0.9523 0.6245 0.054 Uiso 1 1 calc R U . . .
C9 C 0.6816(4) 0.6786(19) 0.59476(17) 0.0432(18) Uani 1 1 d . . . . .
H9 H 0.7432 0.7116 0.6033 0.052 Uiso 1 1 calc R U . . .
C10 C 0.457(2) 0.880(7) 0.6137(7) 0.051(8) Uani 0.506(13) 1 d . . P A 1
H10A H 0.4067 0.9566 0.5977 0.062 Uiso 0.506(13) 1 calc R U P A 1
H10B H 0.4853 1.0385 0.6271 0.062 Uiso 0.506(13) 1 calc R U P A 1
C11 C 0.4182(11) 0.677(5) 0.6367(5) 0.050(5) Uani 0.506(13) 1 d . . P A 1
H11A H 0.3930 0.5116 0.6238 0.060 Uiso 0.506(13) 1 calc R U P A 1
H11B H 0.4674 0.6110 0.6540 0.060 Uiso 0.506(13) 1 calc R U P A 1
C12 C 0.3455(10) 0.807(4) 0.6528(4) 0.052(5) Uani 0.506(13) 1 d . . P A 1
H12A H 0.2965 0.8728 0.6354 0.062 Uiso 0.506(13) 1 calc R U P A 1
H12B H 0.3709 0.9722 0.6655 0.062 Uiso 0.506(13) 1 calc R U P A 1
C13 C 0.3052(15) 0.607(5) 0.6760(5) 0.037(5) Uani 0.506(13) 1 d . . P A 1
H13A H 0.2845 0.4341 0.6637 0.044 Uiso 0.506(13) 1 calc R U P A 1
H13B H 0.3533 0.5532 0.6945 0.044 Uiso 0.506(13) 1 calc R U P A 1
C14 C 0.2321(10) 0.721(4) 0.6891(4) 0.046(4) Uani 0.506(13) 1 d . . P A 1
H14A H 0.1862 0.7890 0.6707 0.055 Uiso 0.506(13) 1 calc R U P A 1
H14B H 0.2541 0.8840 0.7030 0.055 Uiso 0.506(13) 1 calc R U P A 1
C15 C 0.1862(12) 0.512(5) 0.7102(4) 0.046(4) Uani 0.506(13) 1 d . . P A 1
H15A H 0.1608 0.3537 0.6961 0.056 Uiso 0.506(13) 1 calc R U P A 1
H15B H 0.2323 0.4359 0.7280 0.056 Uiso 0.506(13) 1 calc R U P A 1
C16 C 0.1120(11) 0.646(4) 0.7252(4) 0.044(4) Uani 0.506(13) 1 d . . P A 1
H16A H 0.0656 0.7212 0.7074 0.053 Uiso 0.506(13) 1 calc R U P A 1
H16B H 0.1372 0.8046 0.7392 0.053 Uiso 0.506(13) 1 calc R U P A 1
C17 C 0.0687(11) 0.440(5) 0.7456(4) 0.059(5) Uani 0.506(13) 1 d . . P A 1
H17A H 0.0405 0.2882 0.7315 0.089 Uiso 0.506(13) 1 calc R U P A 1
H17B H 0.0230 0.5362 0.7555 0.089 Uiso 0.506(13) 1 calc R U P A 1
H17C H 0.1146 0.3619 0.7630 0.089 Uiso 0.506(13) 1 calc R U P A 1
C18 C 0.448(2) 0.958(7) 0.6064(6) 0.042(7) Uani 0.494(13) 1 d . . P A 2
H18A H 0.4763 1.1120 0.6205 0.051 Uiso 0.494(13) 1 calc R U P A 2
H18B H 0.4102 1.0417 0.5868 0.051 Uiso 0.494(13) 1 calc R U P A 2
C19 C 0.3905(10) 0.786(5) 0.6248(4) 0.044(4) Uani 0.494(13) 1 d . . P A 2
H19A H 0.3368 0.8976 0.6272 0.052 Uiso 0.494(13) 1 calc R U P A 2
H19B H 0.3695 0.6195 0.6115 0.052 Uiso 0.494(13) 1 calc R U P A 2
C20 C 0.4346(10) 0.693(4) 0.6577(4) 0.042(4) Uani 0.494(13) 1 d . . P A 2
H20A H 0.4525 0.8588 0.6716 0.051 Uiso 0.494(13) 1 calc R U P A 2
H20B H 0.4900 0.5891 0.6556 0.051 Uiso 0.494(13) 1 calc R U P A 2
C21 C 0.3769(9) 0.510(4) 0.6745(4) 0.043(4) Uani 0.494(13) 1 d . . P A 2
H21A H 0.4132 0.4371 0.6951 0.052 Uiso 0.494(13) 1 calc R U P A 2
H21B H 0.3565 0.3483 0.6602 0.052 Uiso 0.494(13) 1 calc R U P A 2
C22 C 0.2897(19) 0.673(7) 0.6832(8) 0.060(9) Uani 0.494(13) 1 d . . P A 2
H22A H 0.3099 0.8316 0.6980 0.072 Uiso 0.494(13) 1 calc R U P A 2
H22B H 0.2539 0.7493 0.6627 0.072 Uiso 0.494(13) 1 calc R U P A 2
C23 C 0.2338(11) 0.488(5) 0.6988(4) 0.051(5) Uani 0.494(13) 1 d . . P A 2
H23A H 0.2686 0.4202 0.7199 0.061 Uiso 0.494(13) 1 calc R U P A 2
H23B H 0.2165 0.3239 0.6845 0.061 Uiso 0.494(13) 1 calc R U P A 2
C24 C 0.1483(14) 0.639(5) 0.7053(5) 0.057(5) Uani 0.494(13) 1 d . . P A 2
H24A H 0.1656 0.8032 0.7195 0.068 Uiso 0.494(13) 1 calc R U P A 2
H24B H 0.1134 0.7059 0.6842 0.068 Uiso 0.494(13) 1 calc R U P A 2
C25 C 0.0903(12) 0.447(5) 0.7216(5) 0.060(5) Uani 0.494(13) 1 d . . P A 2
H25A H 0.0285 0.5171 0.7179 0.090 Uiso 0.494(13) 1 calc R U P A 2
H25B H 0.1135 0.4399 0.7453 0.090 Uiso 0.494(13) 1 calc R U P A 2
H25C H 0.0912 0.2583 0.7124 0.090 Uiso 0.494(13) 1 calc R U P A 2
S1 S 0.63111(10) -0.1099(4) 0.49510(4) 0.0370(6) Uani 1 1 d . . . . .
S2 S 0.72926(10) 0.2960(5) 0.55023(4) 0.0400(6) 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
C1 C2 1.386(9) . ?
C1 S1 1.720(8) . ?
C1 S2 1.738(7) . ?
C2 C3 1.436(8) . ?
C2 C5 1.406(10) . ?
C3 C3 1.346(13) 5_656 ?
C3 S1 1.741(6) 5_656 ?
C4 C5 1.437(8) . ?
C4 C9 1.361(11) . ?
C4 S2 1.744(7) . ?
C5 C6 1.386(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(11) . ?
C7 C8 1.423(9) . ?
C7 C10 1.45(3) . ?
C7 C18 1.58(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(11) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.55(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.52(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.56(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.42(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.57(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.52(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.52(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.50(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.48(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.63(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.45(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.55(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.51(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S1 C3 1.741(6) 5_656 ?

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
C2 C1 S1 115.0(5) . . ?
C2 C1 S2 113.0(6) . . ?
S1 C1 S2 132.0(4) . . ?
C1 C2 C3 108.8(6) . . ?
C1 C2 C5 113.3(6) . . ?
C5 C2 C3 137.9(6) . . ?
C2 C3 S1 133.0(5) . 5_656 ?
C3 C3 C2 114.0(7) 5_656 . ?
C3 C3 S1 113.0(6) 5_656 5_656 ?
C5 C4 S2 111.7(5) . . ?
C9 C4 C5 121.6(6) . . ?
C9 C4 S2 126.7(5) . . ?
C2 C5 C4 111.3(6) . . ?
C6 C5 C2 130.6(6) . . ?
C6 C5 C4 118.0(6) . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.4(6) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C8 118.5(7) . . ?
C6 C7 C10 122.0(16) . . ?
C6 C7 C18 119.6(11) . . ?
C8 C7 C10 118.7(15) . . ?
C8 C7 C18 121.1(12) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.3(6) . . ?
C4 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C7 C10 H10A 107.9 . . ?
C7 C10 H10B 107.9 . . ?
C7 C10 C11 117(2) . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 H10A 107.9 . . ?
C11 C10 H10B 107.9 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.5(19) . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.5(17) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.6(18) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C13 C14 C15 114.8(18) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.0(18) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C15 C16 C17 112.1(17) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.6 . . ?
C7 C18 H18B 109.6 . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 C7 110(2) . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 115.3(15) . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C19 C20 C21 113.7(13) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 112.8(19) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 C21 112(2) . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C22 C23 H23B 109.3 . . ?
C22 C23 C24 111.5(19) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 C23 111(2) . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 S1 C3 89.2(3) . 5_656 ?
C1 S2 C4 90.7(3) . . ?

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
C1 C2 C3 C3 -1.8(10) . . . 5_656 ?
C1 C2 C3 S1 -179.5(6) . . . 5_656 ?
C1 C2 C5 C4 1.7(9) . . . . ?
C1 C2 C5 C6 179.2(8) . . . . ?
C2 C1 S1 C3 -0.1(6) . . . 5_656 ?
C2 C1 S2 C4 0.9(6) . . . . ?
C2 C5 C6 C7 -179.3(8) . . . . ?
C3 C2 C5 C4 177.2(8) . . . . ?
C3 C2 C5 C6 -5.4(15) . . . . ?
C4 C5 C6 C7 -2.0(11) . . . . ?
C5 C2 C3 C3 -177.4(9) . . . 5_656 ?
C5 C2 C3 S1 4.9(14) . . . 5_656 ?
C5 C4 C9 C8 -1.3(12) . . . . ?
C5 C4 S2 C1 0.1(6) . . . . ?
C5 C6 C7 C8 2.0(13) . . . . ?
C5 C6 C7 C10 -167.4(14) . . . . ?
C5 C6 C7 C18 172.0(16) . . . . ?
C6 C7 C8 C9 -1.6(13) . . . . ?
C6 C7 C10 C11 70(2) . . . . ?
C6 C7 C18 C19 73.4(18) . . . . ?
C7 C8 C9 C4 1.2(13) . . . . ?
C7 C10 C11 C12 -176.0(19) . . . . ?
C7 C18 C19 C20 70(2) . . . . ?
C8 C7 C10 C11 -100(3) . . . . ?
C8 C7 C18 C19 -116.8(17) . . . . ?
C9 C4 C5 C2 179.4(7) . . . . ?
C9 C4 C5 C6 1.6(11) . . . . ?
C9 C4 S2 C1 179.6(8) . . . . ?
C10 C7 C8 C9 168.2(15) . . . . ?
C10 C11 C12 C13 -180.0(19) . . . . ?
C11 C12 C13 C14 -175.3(18) . . . . ?
C12 C13 C14 C15 175.2(16) . . . . ?
C13 C14 C15 C16 177.0(17) . . . . ?
C14 C15 C16 C17 -179.8(13) . . . . ?
C18 C7 C8 C9 -171.5(15) . . . . ?
C18 C19 C20 C21 -176.9(16) . . . . ?
C19 C20 C21 C22 -66(2) . . . . ?
C20 C21 C22 C23 178.7(17) . . . . ?
C21 C22 C23 C24 -176.8(17) . . . . ?
C22 C23 C24 C25 -179.8(19) . . . . ?
S1 C1 C2 C3 1.0(8) . . . . ?
S1 C1 C2 C5 177.8(5) . . . . ?
S1 C1 S2 C4 -178.5(6) . . . . ?
S2 C1 C2 C3 -178.5(5) . . . . ?
S2 C1 C2 C5 -1.7(9) . . . . ?
S2 C1 S1 C3 179.3(6) . . . 5_656 ?
S2 C4 C5 C2 -1.1(8) . . . . ?
S2 C4 C5 C6 -178.8(6) . . . . ?
S2 C4 C9 C8 179.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.111
_oxdiff_exptl_absorpt_empirical_full_min 0.541
