# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_n0676cnn

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 S2 '
_chemical_formula_sum            'C22 H14 S2'
_chemical_formula_weight         342.45

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Pn

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

_cell_length_a                   5.8953(7)
_cell_length_b                   7.5358(9)
_cell_length_c                   35.049(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.563(7)
_cell_angle_gamma                90.00
_cell_volume                     1557.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3281
_cell_measurement_theta_min      5.05
_cell_measurement_theta_max      67.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_absorpt_coefficient_mu    3.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'SADABS, Bruker'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'MX optics'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6992
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         62.34
_reflns_number_total             3644
_reflns_number_gt                2879
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 C28 and C29 were restrained esd (0.005) that its Uij components approximate
 to isotropic.  

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         3644
_refine_ls_number_parameters     433
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.2695(2) 0.92221(16) 0.57842(4) 0.0149(3) Uani 1 1 d . . .
S2 S 0.6892(2) 0.73297(17) 0.63180(4) 0.0140(3) Uani 1 1 d . . .
S3 S 0.7654(2) 0.20437(16) 0.57712(4) 0.0149(3) Uani 1 1 d . . .
S4 S 0.1874(2) 0.40178(17) 0.62967(4) 0.0142(3) Uani 1 1 d . . .
C1 C 1.0865(10) 0.8514(7) 0.54219(19) 0.0146(13) Uani 1 1 d . . .
C2 C 1.1250(11) 0.8645(7) 0.50345(18) 0.0152(13) Uani 1 1 d . . .
H2 H 1.2609 0.9168 0.4944 0.018 Uiso 1 1 calc R . .
C3 C 0.9643(11) 0.8007(7) 0.47793(19) 0.0184(13) Uani 1 1 d . . .
H3 H 0.9904 0.8077 0.4513 0.022 Uiso 1 1 calc R . .
C4 C 0.7621(10) 0.7253(7) 0.49141(17) 0.0158(12) Uani 1 1 d . . .
H4 H 0.6524 0.6819 0.4737 0.019 Uiso 1 1 calc R . .
C5 C 0.7205(10) 0.7136(7) 0.53036(17) 0.0147(12) Uani 1 1 d . . .
H5 H 0.5831 0.6628 0.5391 0.018 Uiso 1 1 calc R . .
C6 C 0.8820(11) 0.7768(7) 0.5565(2) 0.0152(14) Uani 1 1 d . . .
C7 C 0.8850(11) 0.7845(7) 0.59669(19) 0.0140(13) Uani 1 1 d . . .
C8 C 0.8669(10) 0.8178(7) 0.66785(18) 0.0135(13) Uani 1 1 d . . .
C9 C 1.0657(10) 0.8806(7) 0.65309(18) 0.0149(13) Uani 1 1 d . . .
H9 H 1.1841 0.9319 0.6680 0.018 Uiso 1 1 calc R . .
C10 C 1.0738(10) 0.8599(7) 0.61278(19) 0.0126(12) Uani 1 1 d . . .
C11 C 0.7891(9) 0.8199(7) 0.70733(18) 0.0139(12) Uani 1 1 d . . .
C12 C 0.5854(10) 0.7379(7) 0.71738(16) 0.0160(12) Uani 1 1 d . . .
H12 H 0.4969 0.6799 0.6983 0.019 Uiso 1 1 calc R . .
C13 C 0.5106(10) 0.7401(7) 0.75493(18) 0.0171(13) Uani 1 1 d . . .
H13 H 0.3719 0.6829 0.7610 0.021 Uiso 1 1 calc R . .
C14 C 0.6338(10) 0.8242(7) 0.78384(16) 0.0137(12) Uani 1 1 d . . .
C15 C 0.8369(10) 0.9055(7) 0.77342(17) 0.0176(13) Uani 1 1 d . . .
H15 H 0.9253 0.9640 0.7924 0.021 Uiso 1 1 calc R . .
C16 C 0.9132(10) 0.9031(7) 0.73603(18) 0.0178(13) Uani 1 1 d . . .
H16 H 1.0526 0.9593 0.7300 0.021 Uiso 1 1 calc R . .
C17 C 0.5544(10) 0.8230(7) 0.82438(17) 0.0155(12) Uani 1 1 d . . .
C18 C 0.3493(11) 0.7446(8) 0.83418(17) 0.0189(13) Uani 1 1 d . . .
H18 H 0.2570 0.6931 0.8148 0.023 Uiso 1 1 calc R . .
C19 C 0.2766(11) 0.7401(8) 0.87180(19) 0.0219(14) Uani 1 1 d . . .
H19 H 0.1368 0.6846 0.8778 0.026 Uiso 1 1 calc R . .
C20 C 0.4066(11) 0.8157(8) 0.90036(19) 0.0214(13) Uani 1 1 d . . .
H20 H 0.3577 0.8125 0.9261 0.026 Uiso 1 1 calc R . .
C21 C 0.6107(11) 0.8972(8) 0.89093(18) 0.0207(13) Uani 1 1 d . . .
H21 H 0.7023 0.9498 0.9103 0.025 Uiso 1 1 calc R . .
C22 C 0.6797(10) 0.9013(8) 0.85352(17) 0.0171(13) Uani 1 1 d . . .
H22 H 0.8176 0.9597 0.8475 0.020 Uiso 1 1 calc R . .
C23 C 0.5805(11) 0.2659(7) 0.54040(18) 0.0153(13) Uani 1 1 d . . .
C24 C 0.6178(11) 0.2432(8) 0.50159(17) 0.0167(13) Uani 1 1 d . . .
H24 H 0.7551 0.1915 0.4930 0.020 Uiso 1 1 calc R . .
C25 C 0.4552(10) 0.2959(7) 0.47586(16) 0.0179(13) Uani 1 1 d . . .
H25 H 0.4785 0.2788 0.4493 0.022 Uiso 1 1 calc R . .
C26 C 0.2516(10) 0.3761(7) 0.48871(18) 0.0182(12) Uani 1 1 d . . .
H26 H 0.1407 0.4139 0.4706 0.022 Uiso 1 1 calc R . .
C27 C 0.2128(10) 0.3997(7) 0.52734(17) 0.0157(12) Uani 1 1 d . . .
H27 H 0.0763 0.4539 0.5356 0.019 Uiso 1 1 calc R . .
C28 C 0.3756(10) 0.3435(7) 0.55408(18) 0.0140(13) Uani 1 1 d U . .
C29 C 0.3792(11) 0.3465(7) 0.59487(18) 0.0133(13) Uani 1 1 d U . .
C30 C 0.3670(11) 0.3232(7) 0.66590(18) 0.0131(13) Uani 1 1 d . . .
C31 C 0.5659(11) 0.2608(7) 0.65130(19) 0.0146(13) Uani 1 1 d . . .
H31 H 0.6860 0.2139 0.6665 0.018 Uiso 1 1 calc R . .
C32 C 0.5732(11) 0.2741(7) 0.61077(19) 0.0130(13) Uani 1 1 d . . .
C33 C 0.2877(10) 0.3251(7) 0.70546(18) 0.0136(13) Uani 1 1 d . . .
C34 C 0.0850(10) 0.4056(8) 0.71571(17) 0.0172(13) Uani 1 1 d . . .
H34 H -0.0041 0.4625 0.6966 0.021 Uiso 1 1 calc R . .
C35 C 0.0092(10) 0.4054(7) 0.75285(17) 0.0173(13) Uani 1 1 d . . .
H35 H -0.1314 0.4607 0.7585 0.021 Uiso 1 1 calc R . .
C36 C 0.1342(9) 0.3260(7) 0.78234(16) 0.0122(11) Uani 1 1 d . . .
C37 C 0.3397(10) 0.2457(7) 0.77199(17) 0.0180(12) Uani 1 1 d . . .
H37 H 0.4298 0.1899 0.7911 0.022 Uiso 1 1 calc R . .
C38 C 0.4146(11) 0.2453(7) 0.73467(18) 0.0164(13) Uani 1 1 d . . .
H38 H 0.5548 0.1900 0.7288 0.020 Uiso 1 1 calc R . .
C39 C 0.0515(9) 0.3237(7) 0.82236(16) 0.0137(12) Uani 1 1 d . . .
C40 C -0.1495(11) 0.4102(8) 0.83259(18) 0.0199(13) Uani 1 1 d . . .
H40 H -0.2359 0.4691 0.8134 0.024 Uiso 1 1 calc R . .
C41 C -0.2258(11) 0.4122(8) 0.86967(19) 0.0230(14) Uani 1 1 d . . .
H41 H -0.3626 0.4723 0.8756 0.028 Uiso 1 1 calc R . .
C42 C -0.1043(11) 0.3274(8) 0.89813(18) 0.0207(13) Uani 1 1 d . . .
H42 H -0.1549 0.3301 0.9238 0.025 Uiso 1 1 calc R . .
C43 C 0.0929(11) 0.2382(8) 0.88866(18) 0.0232(14) Uani 1 1 d . . .
H43 H 0.1761 0.1772 0.9079 0.028 Uiso 1 1 calc R . .
C44 C 0.1707(11) 0.2369(8) 0.85132(17) 0.0210(14) Uani 1 1 d . . .
H44 H 0.3071 0.1759 0.8455 0.025 Uiso 1 1 calc R . .


_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 C10 1.740(6) . ?
S1 C1 1.742(7) . ?
S2 C7 1.739(6) . ?
S2 C8 1.754(6) . ?
S3 C32 1.725(6) . ?
S3 C23 1.741(7) . ?
S4 C29 1.722(6) . ?
S4 C30 1.748(6) . ?
C1 C2 1.382(9) . ?
C1 C6 1.425(9) . ?
C2 C3 1.383(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(10) . ?
C7 C10 1.367(10) . ?
C8 C9 1.370(9) . ?
C8 C11 1.462(9) . ?
C9 C10 1.423(9) . ?
C9 H9 0.9500 . ?
C11 C16 1.387(9) . ?
C11 C12 1.399(8) . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(8) . ?
C14 C17 1.501(8) . ?
C15 C16 1.390(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.386(8) . ?
C17 C18 1.392(9) . ?
C18 C19 1.391(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.391(9) . ?
C23 C28 1.429(9) . ?
C24 C25 1.369(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.421(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.430(9) . ?
C29 C32 1.380(10) . ?
C30 C31 1.368(9) . ?
C30 C33 1.468(9) . ?
C31 C32 1.425(10) . ?
C31 H31 0.9500 . ?
C33 C34 1.391(8) . ?
C33 C38 1.398(9) . ?
C34 C35 1.380(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(8) . ?
C36 C39 1.490(8) . ?
C37 C38 1.385(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.392(8) . ?
C39 C40 1.402(8) . ?
C40 C41 1.380(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.379(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(9) . ?
C43 H43 0.9500 . ?
C44 H44 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
C10 S1 C1 90.7(3) . . ?
C7 S2 C8 91.9(3) . . ?
C32 S3 C23 90.8(3) . . ?
C29 S4 C30 92.0(3) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 S1 126.0(5) . . ?
C6 C1 S1 112.6(5) . . ?
C1 C2 C3 119.5(6) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 132.1(6) . . ?
C5 C6 C1 118.5(6) . . ?
C7 C6 C1 109.4(6) . . ?
C10 C7 C6 115.5(6) . . ?
C10 C7 S2 110.2(5) . . ?
C6 C7 S2 134.1(5) . . ?
C9 C8 C11 129.1(6) . . ?
C9 C8 S2 111.2(5) . . ?
C11 C8 S2 119.7(5) . . ?
C8 C9 C10 112.0(6) . . ?
C8 C9 H9 124.0 . . ?
C10 C9 H9 124.0 . . ?
C7 C10 C9 114.8(6) . . ?
C7 C10 S1 111.7(5) . . ?
C9 C10 S1 133.4(5) . . ?
C16 C11 C12 117.7(6) . . ?
C16 C11 C8 121.5(5) . . ?
C12 C11 C8 120.8(6) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C15 116.9(5) . . ?
C13 C14 C17 121.4(5) . . ?
C15 C14 C17 121.8(5) . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C11 C16 C15 121.1(5) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C22 C17 C18 117.2(5) . . ?
C22 C17 C14 121.7(5) . . ?
C18 C17 C14 121.1(5) . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.0(6) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.0(6) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 122.1(6) . . ?
C21 C22 H22 118.9 . . ?
C17 C22 H22 118.9 . . ?
C24 C23 C28 121.4(6) . . ?
C24 C23 S3 125.9(5) . . ?
C28 C23 S3 112.7(5) . . ?
C25 C24 C23 119.5(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 118.4(6) . . ?
C27 C28 C29 131.9(6) . . ?
C23 C28 C29 109.7(6) . . ?
C32 C29 C28 113.7(6) . . ?
C32 C29 S4 110.9(5) . . ?
C28 C29 S4 135.1(5) . . ?
C31 C30 C33 129.7(6) . . ?
C31 C30 S4 111.1(5) . . ?
C33 C30 S4 119.1(5) . . ?
C30 C31 C32 112.6(6) . . ?
C30 C31 H31 123.7 . . ?
C32 C31 H31 123.7 . . ?
C29 C32 C31 113.4(6) . . ?
C29 C32 S3 113.1(5) . . ?
C31 C32 S3 133.4(5) . . ?
C34 C33 C38 117.0(6) . . ?
C34 C33 C30 122.1(6) . . ?
C38 C33 C30 121.0(5) . . ?
C35 C34 C33 122.0(6) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 121.6(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 116.3(5) . . ?
C35 C36 C39 121.7(5) . . ?
C37 C36 C39 122.0(5) . . ?
C38 C37 C36 121.9(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C33 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C44 C39 C40 117.0(5) . . ?
C44 C39 C36 121.6(5) . . ?
C40 C39 C36 121.4(5) . . ?
C41 C40 C39 122.0(6) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C43 118.8(6) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C42 C43 C44 120.9(6) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 120.9(6) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?

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
C10 S1 C1 C2 177.7(5) . . . . ?
C10 S1 C1 C6 -1.7(4) . . . . ?
C6 C1 C2 C3 -1.3(8) . . . . ?
S1 C1 C2 C3 179.4(5) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C7 179.1(6) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C2 C1 C6 C5 1.0(8) . . . . ?
S1 C1 C6 C5 -179.6(4) . . . . ?
C2 C1 C6 C7 -178.4(5) . . . . ?
S1 C1 C6 C7 1.0(6) . . . . ?
C5 C6 C7 C10 -178.8(6) . . . . ?
C1 C6 C7 C10 0.6(7) . . . . ?
C5 C6 C7 S2 -4.5(10) . . . . ?
C1 C6 C7 S2 174.9(5) . . . . ?
C8 S2 C7 C10 0.7(4) . . . . ?
C8 S2 C7 C6 -173.8(6) . . . . ?
C7 S2 C8 C9 -0.4(4) . . . . ?
C7 S2 C8 C11 177.5(5) . . . . ?
C11 C8 C9 C10 -177.6(5) . . . . ?
S2 C8 C9 C10 0.0(6) . . . . ?
C6 C7 C10 C9 174.8(5) . . . . ?
S2 C7 C10 C9 -0.8(6) . . . . ?
C6 C7 C10 S1 -1.8(6) . . . . ?
S2 C7 C10 S1 -177.5(3) . . . . ?
C8 C9 C10 C7 0.6(7) . . . . ?
C8 C9 C10 S1 176.3(5) . . . . ?
C1 S1 C10 C7 2.0(4) . . . . ?
C1 S1 C10 C9 -173.8(6) . . . . ?
C9 C8 C11 C16 4.5(9) . . . . ?
S2 C8 C11 C16 -172.9(4) . . . . ?
C9 C8 C11 C12 -175.6(6) . . . . ?
S2 C8 C11 C12 7.0(7) . . . . ?
C16 C11 C12 C13 0.0(8) . . . . ?
C8 C11 C12 C13 -179.8(5) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -0.3(8) . . . . ?
C12 C13 C14 C17 -178.8(5) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C17 C14 C15 C16 178.5(5) . . . . ?
C12 C11 C16 C15 -0.3(8) . . . . ?
C8 C11 C16 C15 179.5(5) . . . . ?
C14 C15 C16 C11 0.3(8) . . . . ?
C13 C14 C17 C22 177.9(5) . . . . ?
C15 C14 C17 C22 -0.5(8) . . . . ?
C13 C14 C17 C18 -3.0(8) . . . . ?
C15 C14 C17 C18 178.7(5) . . . . ?
C22 C17 C18 C19 -2.0(9) . . . . ?
C14 C17 C18 C19 178.8(5) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C17 -1.4(9) . . . . ?
C18 C17 C22 C21 2.4(8) . . . . ?
C14 C17 C22 C21 -178.4(5) . . . . ?
C32 S3 C23 C24 -177.7(6) . . . . ?
C32 S3 C23 C28 1.5(4) . . . . ?
C28 C23 C24 C25 0.0(9) . . . . ?
S3 C23 C24 C25 179.0(4) . . . . ?
C23 C24 C25 C26 1.1(9) . . . . ?
C24 C25 C26 C27 -1.0(8) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
C26 C27 C28 C23 1.3(8) . . . . ?
C26 C27 C28 C29 -178.2(6) . . . . ?
C24 C23 C28 C27 -1.1(8) . . . . ?
S3 C23 C28 C27 179.7(4) . . . . ?
C24 C23 C28 C29 178.5(5) . . . . ?
S3 C23 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C32 178.8(6) . . . . ?
C23 C28 C29 C32 -0.7(7) . . . . ?
C27 C28 C29 S4 5.9(10) . . . . ?
C23 C28 C29 S4 -173.7(5) . . . . ?
C30 S4 C29 C32 -1.0(4) . . . . ?
C30 S4 C29 C28 172.1(6) . . . . ?
C29 S4 C30 C31 1.0(4) . . . . ?
C29 S4 C30 C33 -176.6(4) . . . . ?
C33 C30 C31 C32 176.5(5) . . . . ?
S4 C30 C31 C32 -0.8(6) . . . . ?
C28 C29 C32 C31 -173.9(5) . . . . ?
S4 C29 C32 C31 0.8(6) . . . . ?
C28 C29 C32 S3 1.8(6) . . . . ?
S4 C29 C32 S3 176.5(3) . . . . ?
C30 C31 C32 C29 0.0(7) . . . . ?
C30 C31 C32 S3 -174.6(5) . . . . ?
C23 S3 C32 C29 -1.9(4) . . . . ?
C23 S3 C32 C31 172.8(6) . . . . ?
C31 C30 C33 C34 175.4(6) . . . . ?
S4 C30 C33 C34 -7.5(7) . . . . ?
C31 C30 C33 C38 -4.4(9) . . . . ?
S4 C30 C33 C38 172.7(4) . . . . ?
C38 C33 C34 C35 -0.9(8) . . . . ?
C30 C33 C34 C35 179.2(5) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
C34 C35 C36 C37 -0.4(8) . . . . ?
C34 C35 C36 C39 -179.3(5) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C39 C36 C37 C38 178.9(5) . . . . ?
C36 C37 C38 C33 -0.2(9) . . . . ?
C34 C33 C38 C37 0.6(8) . . . . ?
C30 C33 C38 C37 -179.5(5) . . . . ?
C35 C36 C39 C44 176.8(5) . . . . ?
C37 C36 C39 C44 -2.0(8) . . . . ?
C35 C36 C39 C40 -3.7(8) . . . . ?
C37 C36 C39 C40 177.5(5) . . . . ?
C44 C39 C40 C41 0.9(9) . . . . ?
C36 C39 C40 C41 -178.6(5) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C40 C41 C42 C43 -1.0(9) . . . . ?
C41 C42 C43 C44 1.4(10) . . . . ?
C42 C43 C44 C39 -0.6(10) . . . . ?
C40 C39 C44 C43 -0.5(9) . . . . ?
C36 C39 C44 C43 179.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        62.34
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 1005308'
