# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_G180414A
_database_code_depnum_ccdc_archive 'CCDC 1901393'
loop_
_audit_author_name
_audit_author_address
'LJH-Dithiophene disulfide'
;Soochow University
China
;
_audit_update_record             
;
2019-03-06 deposited with the CCDC.	2019-06-11 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.08(C34 H26 S4)'
_chemical_formula_sum            'C2.615 H2 S0.308'
_chemical_formula_weight         43.30
_chemical_oxdiff_formula         'C H S O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   15.8519(8)
_cell_length_b                   13.5230(7)
_cell_length_c                   14.0507(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.737(6)
_cell_angle_gamma                90
_cell_volume                     2797.8(3)
_cell_formula_units_Z            52
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    213.00(10)
_cell_measurement_theta_max      29.9840
_cell_measurement_theta_min      3.4420
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.3361
_exptl_crystal_description       block
_exptl_crystal_F_000             1178.3444
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20373
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_temperature      213.00(10)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   67.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       15.3991  178.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00  -58.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3366 -178.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -56.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3366  178.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   16.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3366  -99.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -25.00   19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3366  -99.0000  150.0000 44

#__ type_ start__ end____ width___ exp.time_
  6 omega  -10.00   44.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3366   37.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  7 omega -101.00  -68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3366 -178.0000  -90.0000 33
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0007616000
_diffrn_orient_matrix_UB_12      0.0113522000
_diffrn_orient_matrix_UB_13      0.0495975000
_diffrn_orient_matrix_UB_21      0.0293067000
_diffrn_orient_matrix_UB_22      0.0404919000
_diffrn_orient_matrix_UB_23      0.0030705000
_diffrn_orient_matrix_UB_31      -0.0382570000
_diffrn_orient_matrix_UB_32      0.0312809000
_diffrn_orient_matrix_UB_33      -0.0220301000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4075
_reflns_number_total             4925
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3680
_refine_diff_density_min         -0.3318
_refine_diff_density_rms         0.0620
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.0038
_refine_ls_goodness_of_fit_ref   1.0669
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.0669
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1446
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C17(H17), C30(H30), C13(H13), C31(H31), C32(H32), C33(H33),
 C23(H23), C6(H6), C16(H16), C19(H19), C15(H15), C22(H22), C14(H14), C2(H2),
 C5(H5), C21(H21), C3(H3), C4(H4), C20(H20)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C11(H11a,H11b,H11c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S1 S 0.62435(4) 0.56663(4) 0.39624(4) 0.03019(18) Uani 1.000000 .
S2 S 0.62184(4) 0.44412(4) 0.48467(4) 0.03129(18) Uani 1.000000 .
S3 S 0.88441(4) 0.54639(5) 0.37418(5) 0.0431(2) Uani 1.000000 .
S4 S 0.89562(4) 0.41949(5) 0.69214(5) 0.0450(2) Uani 1.000000 .
C8 C 0.72023(14) 0.54195(16) 0.36433(16) 0.0271(5) Uani 1.000000 .
C9 C 0.72788(14) 0.46324(16) 0.29944(16) 0.0297(5) Uani 1.000000 .
C12 C 0.65201(15) 0.39998(17) 0.23312(16) 0.0306(5) Uani 1.000000 .
C26 C 0.75648(14) 0.52937(17) 0.66068(16) 0.0306(5) Uani 1.000000 .
C25 C 0.72847(14) 0.45181(16) 0.58581(17) 0.0295(5) Uani 1.000000 .
C10 C 0.81361(15) 0.45558(17) 0.29780(18) 0.0334(5) Uani 1.000000 .
C34 C 0.71790(15) 0.70708(17) 0.66433(16) 0.0337(5) Uani 1.000000 .
H34 H 0.77163(15) 0.72292(17) 0.65551(16) 0.0404(6) Uiso 1.000000 R
C29 C 0.69593(14) 0.60887(17) 0.67066(15) 0.0298(5) Uani 1.000000 .
C7 C 0.79905(15) 0.59517(17) 0.40823(16) 0.0315(5) Uani 1.000000 .
C1 C 0.81911(15) 0.68592(18) 0.47096(17) 0.0354(5) Uani 1.000000 .
C17 C 0.65532(17) 0.29798(17) 0.24026(18) 0.0364(5) Uani 1.000000 .
H17 H 0.70442(17) 0.26766(17) 0.29047(18) 0.0437(6) Uiso 1.000000 R
C18 C 0.79488(17) 0.29383(18) 0.53545(17) 0.0387(6) Uani 1.000000 .
C30 C 0.61564(15) 0.58776(18) 0.68510(18) 0.0363(6) Uani 1.000000 .
H30 H 0.59970(15) 0.52218(18) 0.68935(18) 0.0436(7) Uiso 1.000000 R
C24 C 0.79696(15) 0.38477(18) 0.59353(17) 0.0350(5) Uani 1.000000 .
C13 C 0.57678(17) 0.44256(18) 0.15764(19) 0.0414(6) Uani 1.000000 .
H13 H 0.57199(17) 0.51105(18) 0.15241(19) 0.0497(7) Uiso 1.000000 R
C27 C 0.84672(15) 0.52156(19) 0.72330(17) 0.0367(6) Uani 1.000000 .
C31 C 0.55893(15) 0.66247(19) 0.69327(18) 0.0405(6) Uani 1.000000 .
H31 H 0.50600(15) 0.64698(19) 0.70404(18) 0.0486(7) Uiso 1.000000 R
C32 C 0.58112(16) 0.75956(19) 0.68542(17) 0.0408(6) Uani 1.000000 .
H32 H 0.54272(16) 0.80987(19) 0.68980(17) 0.0490(7) Uiso 1.000000 R
C33 C 0.66052(17) 0.78238(18) 0.67101(17) 0.0392(6) Uani 1.000000 .
H33 H 0.67561(17) 0.84807(18) 0.66577(17) 0.0471(7) Uiso 1.000000 R
C23 C 0.72061(18) 0.23016(18) 0.50660(19) 0.0427(6) Uani 1.000000 .
H23 H 0.67009(18) 0.24621(18) 0.52209(19) 0.0513(7) Uiso 1.000000 R
C6 C 0.75953(17) 0.76553(18) 0.44528(18) 0.0407(6) Uani 1.000000 .
H6 H 0.70434(17) 0.76056(18) 0.39038(18) 0.0488(7) Uiso 1.000000 R
C16 C 0.58612(18) 0.24005(19) 0.17325(19) 0.0441(6) Uani 1.000000 .
H16 H 0.58923(18) 0.17154(19) 0.17930(19) 0.0529(7) Uiso 1.000000 R
C19 C 0.87020(19) 0.2665(2) 0.5118(2) 0.0512(7) Uani 1.000000 .
H19 H 0.92067(19) 0.3078(2) 0.5302(2) 0.0615(9) Uiso 1.000000 R
C15 C 0.51315(19) 0.2835(2) 0.09811(19) 0.0478(7) Uani 1.000000 .
H15 H 0.46714(19) 0.2447(2) 0.05316(19) 0.0574(8) Uiso 1.000000 R
C22 C 0.7214(2) 0.1434(2) 0.4552(2) 0.0544(7) Uani 1.000000 .
H22 H 0.6709(2) 0.1021(2) 0.4356(2) 0.0652(9) Uiso 1.000000 R
C14 C 0.50895(19) 0.3841(2) 0.0902(2) 0.0508(7) Uani 1.000000 .
H14 H 0.46011(19) 0.4138(2) 0.0391(2) 0.0610(8) Uiso 1.000000 R
C28 C 0.90165(17) 0.5858(2) 0.8108(2) 0.0483(7) Uani 1.000000 .
H28a H 0.9434(9) 0.5457(3) 0.8637(6) 0.0724(10) Uiso 1.000000 GR
H28b H 0.9349(10) 0.6331(9) 0.7875(4) 0.0724(10) Uiso 1.000000 GR
H28c H 0.8620(2) 0.6200(11) 0.8373(9) 0.0724(10) Uiso 1.000000 GR
C2 C 0.90129(16) 0.6946(2) 0.55406(19) 0.0471(7) Uani 1.000000 .
H2 H 0.94186(16) 0.6419(2) 0.57177(19) 0.0566(8) Uiso 1.000000 R
C5 C 0.7823(2) 0.8524(2) 0.5014(2) 0.0534(7) Uani 1.000000 .
H5 H 0.7424(2) 0.9057(2) 0.4840(2) 0.0641(9) Uiso 1.000000 R
C11 C 0.85251(18) 0.3841(2) 0.2440(2) 0.0505(7) Uani 1.000000 .
H11a H 0.9079(7) 0.4104(7) 0.2415(13) 0.0757(11) Uiso 1.000000 GR
H11b H 0.8648(12) 0.3224(5) 0.2804(8) 0.0757(11) Uiso 1.000000 GR
H11c H 0.8098(6) 0.3735(11) 0.1756(5) 0.0757(11) Uiso 1.000000 GR
C21 C 0.7958(2) 0.1171(2) 0.4325(2) 0.0623(9) Uani 1.000000 .
H21 H 0.7958(2) 0.0584(2) 0.3980(2) 0.0748(10) Uiso 1.000000 R
C3 C 0.9225(2) 0.7808(2) 0.6099(2) 0.0599(8) Uani 1.000000 .
H3 H 0.9768(2) 0.7856(2) 0.6661(2) 0.0719(10) Uiso 1.000000 R
C4 C 0.8642(2) 0.8597(2) 0.5834(2) 0.0630(9) Uani 1.000000 .
H4 H 0.8798(2) 0.9183(2) 0.6204(2) 0.0756(11) Uiso 1.000000 R
C20 C 0.8700(2) 0.1786(2) 0.4612(2) 0.0643(9) Uani 1.000000 .
H20 H 0.9206(2) 0.1611(2) 0.4465(2) 0.0771(11) Uiso 1.000000 R


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 S2 2.0802(8) . ?
S1 C8 1.768(2) . ?
S2 C25 1.763(2) . ?
S3 C10 1.740(2) . ?
S3 C7 1.725(2) . ?
S4 C24 1.727(2) . ?
S4 C27 1.717(3) . ?
C8 C9 1.436(3) . ?
C8 C7 1.374(3) . ?
C9 C12 1.489(3) . ?
C9 C10 1.372(3) . ?
C12 C17 1.383(3) . ?
C12 C13 1.393(3) . ?
C26 C25 1.435(3) . ?
C26 C29 1.482(3) . ?
C26 C27 1.378(3) . ?
C25 C24 1.387(3) . ?
C10 C11 1.494(3) . ?
C34 H34 0.9300 . ?
C34 C29 1.384(3) . ?
C34 C33 1.392(3) . ?
C29 C30 1.391(3) . ?
C7 C1 1.475(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.396(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.392(3) . ?
C18 C24 1.469(3) . ?
C18 C23 1.392(3) . ?
C18 C19 1.402(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.387(3) . ?
C27 C28 1.493(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.382(3) . ?
C33 H33 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.376(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.365(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.379(4) . ?
C14 H14 0.9300 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.384(4) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
C21 H21 0.9300 . ?
C21 C20 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9300 . ?
C20 H20 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 S2 102.09(7) . . ?
C25 S2 S1 102.11(7) . . ?
C7 S3 C10 92.75(11) . . ?
C27 S4 C24 93.61(11) . . ?
C9 C8 S1 125.71(16) . . ?
C7 C8 S1 120.74(16) . . ?
C7 C8 C9 113.38(18) . . ?
C12 C9 C8 125.79(18) . . ?
C10 C9 C8 112.58(19) . . ?
C10 C9 C12 121.46(19) . . ?
C17 C12 C9 121.8(2) . . ?
C13 C12 C9 120.3(2) . . ?
C13 C12 C17 117.8(2) . . ?
C29 C26 C25 124.35(19) . . ?
C27 C26 C25 112.2(2) . . ?
C27 C26 C29 123.4(2) . . ?
C26 C25 S2 125.32(16) . . ?
C24 C25 S2 120.89(18) . . ?
C24 C25 C26 113.6(2) . . ?
C9 C10 S3 110.68(16) . . ?
C11 C10 S3 118.43(17) . . ?
C11 C10 C9 130.9(2) . . ?
C29 C34 H34 119.62(13) . . ?
C33 C34 H34 119.62(14) . . ?
C33 C34 C29 120.8(2) . . ?
C34 C29 C26 120.18(19) . . ?
C30 C29 C26 121.7(2) . . ?
C30 C29 C34 118.2(2) . . ?
C8 C7 S3 110.57(16) . . ?
C1 C7 S3 117.80(16) . . ?
C1 C7 C8 131.5(2) . . ?
C6 C1 C7 120.9(2) . . ?
C2 C1 C7 119.8(2) . . ?
C2 C1 C6 119.1(2) . . ?
H17 C17 C12 119.57(14) . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17 119.57(15) . . ?
C23 C18 C24 121.5(2) . . ?
C19 C18 C24 120.4(2) . . ?
C19 C18 C23 118.1(2) . . ?
H30 C30 C29 119.35(14) . . ?
C31 C30 C29 121.3(2) . . ?
C31 C30 H30 119.35(14) . . ?
C25 C24 S4 109.57(18) . . ?
C18 C24 S4 120.04(17) . . ?
C18 C24 C25 130.3(2) . . ?
H13 C13 C12 119.57(14) . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.57(16) . . ?
C26 C27 S4 111.02(18) . . ?
C28 C27 S4 119.78(18) . . ?
C28 C27 C26 129.2(2) . . ?
H31 C31 C30 120.10(14) . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.10(14) . . ?
H32 C32 C31 120.02(14) . . ?
C33 C32 C31 120.0(2) . . ?
C33 C32 H32 120.02(15) . . ?
C32 C33 C34 120.0(2) . . ?
H33 C33 C34 120.00(14) . . ?
H33 C33 C32 120.00(15) . . ?
H23 C23 C18 119.74(13) . . ?
C22 C23 C18 120.5(2) . . ?
C22 C23 H23 119.74(17) . . ?
H6 C6 C1 119.98(13) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 119.98(17) . . ?
H16 C16 C17 119.79(15) . . ?
C15 C16 C17 120.4(2) . . ?
C15 C16 H16 119.79(15) . . ?
H19 C19 C18 119.74(16) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.74(18) . . ?
H15 C15 C16 120.32(15) . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.32(16) . . ?
H22 C22 C23 119.51(17) . . ?
C21 C22 C23 121.0(3) . . ?
C21 C22 H22 119.51(19) . . ?
C15 C14 C13 120.7(3) . . ?
H14 C14 C13 119.66(16) . . ?
H14 C14 C15 119.66(16) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H2 C2 C1 119.88(16) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.88(18) . . ?
H5 C5 C6 119.99(17) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 119.99(18) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H21 C21 C22 120.35(19) . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.35(16) . . ?
H3 C3 C2 119.77(18) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.77(16) . . ?
C3 C4 C5 120.1(3) . . ?
H4 C4 C5 119.95(18) . . ?
H4 C4 C3 119.95(16) . . ?
C21 C20 C19 120.6(3) . . ?
H20 C20 C19 119.69(18) . . ?
H20 C20 C21 119.69(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
