# 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
#  on your local computer system.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_mx950

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H26 S2'
_chemical_formula_sum            'C38 H26 S2'
_chemical_formula_weight         546.71

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   11.459(2)
_cell_length_b                   5.9687(10)
_cell_length_c                   20.744(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.659(3)
_cell_angle_gamma                90.00
_cell_volume                     1416.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5555
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9424
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7411
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5503
_reflns_number_gt                5250
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'


_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. 
;

_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)+(0.0767P)²+1.0197P] 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   0.13(10)
_refine_ls_number_reflns         5503
_refine_ls_number_parameters     370
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_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 0.53241(9) 0.32482(19) 0.91646(4) 0.0453(3) Uani 1 1 d U . .
S2 S 0.37759(13) 0.1576(4) 0.75568(11) 0.0430(6) Uani 0.627(5) 1 d PDU A 1
C10 C 0.4777(6) -0.1425(15) 0.8220(5) 0.024(2) Uani 0.627(5) 1 d PDU A 1
H10 H 0.5367 -0.2316 0.8437 0.028 Uiso 0.627(5) 1 calc PR A 1
S2' S 0.5005(3) -0.1880(7) 0.8289(3) 0.0311(10) Uani 0.373(5) 1 d PDU A 2
C10' C 0.3867(7) 0.104(2) 0.7665(8) 0.050(4) Uiso 0.373(5) 1 d PDU A 2
H10' H 0.3679 0.2295 0.7395 0.060 Uiso 0.373(5) 1 calc PR A 2
C1 C 0.6852(2) 0.2919(5) 0.82147(12) 0.0235(6) Uani 1 1 d U . .
C2 C 0.6147(2) 0.1636(5) 0.77950(12) 0.0243(6) Uani 1 1 d U A .
C3 C 0.6945(2) 0.1873(5) 0.72607(12) 0.0210(6) Uani 1 1 d U . .
C4 C 0.7769(2) 0.3146(5) 0.77318(11) 0.0215(5) Uani 1 1 d U . .
C5 C 0.6691(3) 0.3540(5) 0.88775(12) 0.0257(6) Uani 1 1 d U . .
C6 C 0.7568(2) 0.4291(5) 0.93970(12) 0.0214(5) Uiso 1 1 d U . .
H6 H 0.8376 0.4573 0.9357 0.026 Uiso 1 1 calc R . .
C7 C 0.6928(4) 0.4500(7) 0.99761(16) 0.0441(9) Uani 1 1 d U . .
H7A H 0.7298 0.4954 1.0378 0.053 Uiso 1 1 calc R . .
C8 C 0.5794(4) 0.4018(6) 0.99116(16) 0.0434(9) Uani 1 1 d U . .
H8A H 0.5294 0.4103 1.0259 0.052 Uiso 1 1 calc R . .
C9 C 0.5033(2) 0.0544(5) 0.78769(13) 0.0270(6) Uani 1 1 d DU . .
C11 C 0.3568(3) -0.1966(8) 0.82159(17) 0.0475(9) Uani 1 1 d DU . .
H11 H 0.3240 -0.3216 0.8423 0.057 Uiso 1 1 calc R A 1
C12 C 0.2986(3) -0.0427(9) 0.78739(18) 0.0521(11) Uani 1 1 d DU A .
H12 H 0.2158 -0.0460 0.7812 0.063 Uiso 1 1 calc R B 1
C13 C 0.6807(2) 0.1343(5) 0.66268(12) 0.0218(5) Uani 1 1 d U . .
C14 C 0.5832(2) -0.0189(5) 0.63967(12) 0.0223(6) Uani 1 1 d U . .
C15 C 0.5701(2) -0.2266(5) 0.66813(12) 0.0247(6) Uani 1 1 d U . .
H15A H 0.6212 -0.2687 0.7039 0.030 Uiso 1 1 calc R . .
C16 C 0.4841(3) -0.3731(6) 0.64533(14) 0.0317(7) Uani 1 1 d U . .
H16A H 0.4754 -0.5139 0.6658 0.038 Uiso 1 1 calc R . .
C17 C 0.4102(3) -0.3146(6) 0.59243(14) 0.0335(7) Uani 1 1 d U . .
H17A H 0.3521 -0.4166 0.5760 0.040 Uiso 1 1 calc R . .
C18 C 0.4215(3) -0.1068(6) 0.56361(14) 0.0308(7) Uani 1 1 d U . .
H18A H 0.3698 -0.0652 0.5280 0.037 Uiso 1 1 calc R . .
C19 C 0.5075(2) 0.0396(5) 0.58643(12) 0.0252(6) Uani 1 1 d U . .
H19A H 0.5156 0.1808 0.5661 0.030 Uiso 1 1 calc R . .
C20 C 0.7545(2) 0.2186(5) 0.61184(12) 0.0211(6) Uani 1 1 d U . .
C21 C 0.7756(2) 0.0809(5) 0.55919(12) 0.0246(6) Uani 1 1 d U . .
H21A H 0.7421 -0.0646 0.5563 0.029 Uiso 1 1 calc R . .
C22 C 0.8454(3) 0.1558(6) 0.51090(13) 0.0292(7) Uani 1 1 d U . .
H22A H 0.8598 0.0607 0.4756 0.035 Uiso 1 1 calc R . .
C23 C 0.8933(3) 0.3663(6) 0.51428(13) 0.0307(7) Uani 1 1 d U . .
H23A H 0.9409 0.4165 0.4813 0.037 Uiso 1 1 calc R . .
C24 C 0.8723(3) 0.5064(6) 0.56571(14) 0.0275(6) Uani 1 1 d U . .
H24A H 0.9058 0.6520 0.5680 0.033 Uiso 1 1 calc R . .
C25 C 0.8025(2) 0.4335(5) 0.61372(12) 0.0233(6) Uani 1 1 d U . .
H25A H 0.7871 0.5312 0.6483 0.028 Uiso 1 1 calc R . .
C26 C 0.8884(2) 0.3882(5) 0.77606(12) 0.0221(6) Uani 1 1 d U . .
C27 C 0.9760(2) 0.3276(5) 0.72945(11) 0.0223(5) Uani 1 1 d U . .
C28 C 0.9777(3) 0.1165(5) 0.70080(12) 0.0249(6) Uani 1 1 d U . .
H28A H 0.9209 0.0079 0.7107 0.030 Uiso 1 1 calc R . .
C29 C 1.0617(3) 0.0636(6) 0.65781(13) 0.0295(7) Uani 1 1 d U . .
H29A H 1.0617 -0.0803 0.6383 0.035 Uiso 1 1 calc R . .
C30 C 1.1457(3) 0.2201(6) 0.64329(14) 0.0331(7) Uani 1 1 d U . .
H30A H 1.2026 0.1837 0.6136 0.040 Uiso 1 1 calc R . .
C31 C 1.1465(3) 0.4281(6) 0.67202(15) 0.0325(7) Uani 1 1 d U . .
H31A H 1.2043 0.5351 0.6625 0.039 Uiso 1 1 calc R . .
C32 C 1.0623(3) 0.4812(6) 0.71506(14) 0.0277(6) Uani 1 1 d U . .
H32A H 1.0637 0.6246 0.7350 0.033 Uiso 1 1 calc R . .
C33 C 0.9310(2) 0.5416(5) 0.82899(12) 0.0252(6) Uani 1 1 d U . .
C34 C 1.0305(3) 0.4882(6) 0.86876(14) 0.0310(7) Uani 1 1 d U . .
H34A H 1.0716 0.3529 0.8619 0.037 Uiso 1 1 calc R . .
C35 C 1.0691(3) 0.6322(7) 0.91807(15) 0.0398(8) Uani 1 1 d U . .
H35A H 1.1361 0.5945 0.9453 0.048 Uiso 1 1 calc R . .
C36 C 1.0102(3) 0.8311(7) 0.92772(16) 0.0431(8) Uani 1 1 d U . .
H36A H 1.0363 0.9285 0.9619 0.052 Uiso 1 1 calc R . .
C37 C 0.9135(4) 0.8880(6) 0.88771(17) 0.0435(9) Uani 1 1 d U . .
H37A H 0.8742 1.0258 0.8938 0.052 Uiso 1 1 calc R . .
C38 C 0.8740(3) 0.7429(6) 0.83861(14) 0.0316(7) Uani 1 1 d U . .
H38A H 0.8073 0.7820 0.8114 0.038 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 C8 1.672(4) . ?
S1 C5 1.720(3) . ?
S2 C12 1.661(4) . ?
S2 C9 1.666(3) . ?
C10 C9 1.415(7) . ?
C10 C11 1.422(7) . ?
C10 H10 0.9500 . ?
S2' C11 1.645(5) . ?
S2' C9 1.682(5) . ?
C10' C9 1.412(9) . ?
C10' C12 1.426(9) . ?
C10' H10' 0.9500 . ?
C1 C2 1.381(4) . ?
C1 C5 1.447(3) . ?
C1 C4 1.504(3) . ?
C2 C9 1.453(4) . ?
C2 C3 1.488(3) . ?
C3 C13 1.352(3) . ?
C3 C4 1.518(4) . ?
C4 C26 1.348(4) . ?
C5 C6 1.495(4) . ?
C6 C7 1.452(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.329(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C11 C12 1.316(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.482(4) . ?
C13 C14 1.497(4) . ?
C14 C15 1.385(4) . ?
C14 C19 1.404(4) . ?
C15 C16 1.378(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.386(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C25 1.395(4) . ?
C20 C21 1.400(4) . ?
C21 C22 1.395(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.371(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.388(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.482(4) . ?
C26 C33 1.488(4) . ?
C27 C28 1.394(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.390(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.377(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.388(5) . ?
C33 C34 1.401(4) . ?
C34 C35 1.387(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.386(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 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
C8 S1 C5 92.68(17) . . ?
C12 S2 C9 93.2(2) . . ?
C9 C10 C11 114.8(5) . . ?
C9 C10 H10 122.6 . . ?
C11 C10 H10 122.6 . . ?
C11 S2' C9 91.8(3) . . ?
C9 C10' C12 116.7(8) . . ?
C9 C10' H10' 121.6 . . ?
C12 C10' H10' 121.6 . . ?
C2 C1 C5 129.5(3) . . ?
C2 C1 C4 92.0(2) . . ?
C5 C1 C4 138.3(3) . . ?
C1 C2 C9 131.1(2) . . ?
C1 C2 C3 93.1(2) . . ?
C9 C2 C3 135.7(2) . . ?
C13 C3 C2 131.5(2) . . ?
C13 C3 C4 140.6(2) . . ?
C2 C3 C4 87.4(2) . . ?
C26 C4 C1 134.4(2) . . ?
C26 C4 C3 137.7(2) . . ?
C1 C4 C3 87.2(2) . . ?
C1 C5 C6 129.9(2) . . ?
C1 C5 S1 118.5(2) . . ?
C6 C5 S1 111.47(19) . . ?
C7 C6 C5 105.7(3) . . ?
C7 C6 H6 127.2 . . ?
C5 C6 H6 127.2 . . ?
C8 C7 C6 116.1(3) . . ?
C8 C7 H7A 121.9 . . ?
C6 C7 H7A 121.9 . . ?
C7 C8 S1 114.0(3) . . ?
C7 C8 H8A 123.0 . . ?
S1 C8 H8A 123.0 . . ?
C10' C9 C10 96.3(6) . . ?
C10' C9 C2 133.7(5) . . ?
C10 C9 C2 130.1(4) . . ?
C10' C9 S2 11.5(5) . . ?
C10 C9 S2 107.8(3) . . ?
C2 C9 S2 122.1(2) . . ?
C10' C9 S2' 106.9(5) . . ?
C10 C9 S2' 10.9(4) . . ?
C2 C9 S2' 119.4(3) . . ?
S2 C9 S2' 118.5(2) . . ?
C12 C11 C10 107.7(4) . . ?
C12 C11 S2' 119.9(3) . . ?
C10 C11 S2' 12.3(3) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
S2' C11 H11 114.0 . . ?
C11 C12 C10' 104.4(5) . . ?
C11 C12 S2 116.5(3) . . ?
C10' C12 S2 12.1(4) . . ?
C11 C12 H12 121.8 . . ?
C10' C12 H12 133.8 . . ?
S2 C12 H12 121.8 . . ?
C3 C13 C20 125.1(3) . . ?
C3 C13 C14 119.5(2) . . ?
C20 C13 C14 115.4(2) . . ?
C15 C14 C19 118.6(3) . . ?
C15 C14 C13 120.6(2) . . ?
C19 C14 C13 120.6(3) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
C25 C20 C21 118.3(3) . . ?
C25 C20 C13 122.3(3) . . ?
C21 C20 C13 119.4(3) . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
C4 C26 C27 124.8(2) . . ?
C4 C26 C33 119.9(2) . . ?
C27 C26 C33 115.3(2) . . ?
C28 C27 C32 118.3(3) . . ?
C28 C27 C26 121.8(3) . . ?
C32 C27 C26 119.9(3) . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32A 119.4 . . ?
C27 C32 H32A 119.4 . . ?
C38 C33 C34 119.0(3) . . ?
C38 C33 C26 120.3(3) . . ?
C34 C33 C26 120.7(3) . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 119.8(3) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C33 C38 C37 120.7(3) . . ?
C33 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?

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
C5 C1 C2 C9 1.0(6) . . . . ?
C4 C1 C2 C9 177.2(3) . . . . ?
C5 C1 C2 C3 180.0(3) . . . . ?
C4 C1 C2 C3 -3.8(2) . . . . ?
C1 C2 C3 C13 -169.2(3) . . . . ?
C9 C2 C3 C13 9.7(6) . . . . ?
C1 C2 C3 C4 3.8(2) . . . . ?
C9 C2 C3 C4 -177.3(4) . . . . ?
C2 C1 C4 C26 -168.0(4) . . . . ?
C5 C1 C4 C26 7.6(7) . . . . ?
C2 C1 C4 C3 3.7(2) . . . . ?
C5 C1 C4 C3 179.3(4) . . . . ?
C13 C3 C4 C26 -20.5(7) . . . . ?
C2 C3 C4 C26 167.8(4) . . . . ?
C13 C3 C4 C1 168.2(4) . . . . ?
C2 C3 C4 C1 -3.5(2) . . . . ?
C2 C1 C5 C6 158.9(3) . . . . ?
C4 C1 C5 C6 -15.4(6) . . . . ?
C2 C1 C5 S1 -16.4(5) . . . . ?
C4 C1 C5 S1 169.3(3) . . . . ?
C8 S1 C5 C1 176.0(3) . . . . ?
C8 S1 C5 C6 -0.2(3) . . . . ?
C1 C5 C6 C7 -175.3(3) . . . . ?
S1 C5 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 S1 0.2(5) . . . . ?
C5 S1 C8 C7 0.0(3) . . . . ?
C12 C10' C9 C10 1.8(15) . . . . ?
C12 C10' C9 C2 -177.3(6) . . . . ?
C12 C10' C9 S2 -178(5) . . . . ?
C12 C10' C9 S2' 4.3(15) . . . . ?
C11 C10 C9 C10' -1.3(12) . . . . ?
C11 C10 C9 C2 177.8(5) . . . . ?
C11 C10 C9 S2 -1.2(10) . . . . ?
C11 C10 C9 S2' -169(4) . . . . ?
C1 C2 C9 C10' 103.8(11) . . . . ?
C3 C2 C9 C10' -74.8(12) . . . . ?
C1 C2 C9 C10 -75.1(8) . . . . ?
C3 C2 C9 C10 106.3(8) . . . . ?
C1 C2 C9 S2 103.8(4) . . . . ?
C3 C2 C9 S2 -74.7(5) . . . . ?
C1 C2 C9 S2' -78.0(5) . . . . ?
C3 C2 C9 S2' 103.5(4) . . . . ?
C12 S2 C9 C10' 2(4) . . . . ?
C12 S2 C9 C10 1.3(6) . . . . ?
C12 S2 C9 C2 -177.9(3) . . . . ?
C12 S2 C9 S2' 3.9(3) . . . . ?
C11 S2' C9 C10' -4.2(9) . . . . ?
C11 S2' C9 C10 9(3) . . . . ?
C11 S2' C9 C2 177.1(3) . . . . ?
C11 S2' C9 S2 -4.7(4) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C9 C10 C11 S2' 170(4) . . . . ?
C9 S2' C11 C12 3.9(5) . . . . ?
C9 S2' C11 C10 -8(3) . . . . ?
C10 C11 C12 C10' 0.7(10) . . . . ?
S2' C11 C12 C10' -1.9(10) . . . . ?
C10 C11 C12 S2 0.6(7) . . . . ?
S2' C11 C12 S2 -2.0(6) . . . . ?
C9 C10' C12 C11 -1.7(15) . . . . ?
C9 C10' C12 S2 178(5) . . . . ?
C9 S2 C12 C11 -1.1(4) . . . . ?
C9 S2 C12 C10' -2(4) . . . . ?
C2 C3 C13 C20 163.5(3) . . . . ?
C4 C3 C13 C20 -5.5(6) . . . . ?
C2 C3 C13 C14 -15.7(5) . . . . ?
C4 C3 C13 C14 175.4(3) . . . . ?
C3 C13 C14 C15 -53.4(4) . . . . ?
C20 C13 C14 C15 127.3(3) . . . . ?
C3 C13 C14 C19 130.3(3) . . . . ?
C20 C13 C14 C19 -49.0(4) . . . . ?
C19 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C15 C16 -176.9(3) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C15 C16 C17 C18 -1.5(5) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C14 -1.0(5) . . . . ?
C15 C14 C19 C18 0.5(4) . . . . ?
C13 C14 C19 C18 176.9(3) . . . . ?
C3 C13 C20 C25 -34.2(4) . . . . ?
C14 C13 C20 C25 145.0(3) . . . . ?
C3 C13 C20 C21 147.1(3) . . . . ?
C14 C13 C20 C21 -33.7(4) . . . . ?
C25 C20 C21 C22 1.6(4) . . . . ?
C13 C20 C21 C22 -179.6(2) . . . . ?
C20 C21 C22 C23 -0.6(4) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C20 1.3(4) . . . . ?
C21 C20 C25 C24 -2.0(4) . . . . ?
C13 C20 C25 C24 179.3(3) . . . . ?
C1 C4 C26 C27 158.2(3) . . . . ?
C3 C4 C26 C27 -9.5(6) . . . . ?
C1 C4 C26 C33 -21.8(5) . . . . ?
C3 C4 C26 C33 170.5(3) . . . . ?
C4 C26 C27 C28 -34.5(4) . . . . ?
C33 C26 C27 C28 145.5(3) . . . . ?
C4 C26 C27 C32 147.9(3) . . . . ?
C33 C26 C27 C32 -32.2(4) . . . . ?
C32 C27 C28 C29 -1.6(4) . . . . ?
C26 C27 C28 C29 -179.3(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C32 -0.6(5) . . . . ?
C30 C31 C32 C27 -0.5(5) . . . . ?
C28 C27 C32 C31 1.6(4) . . . . ?
C26 C27 C32 C31 179.3(3) . . . . ?
C4 C26 C33 C38 -56.3(4) . . . . ?
C27 C26 C33 C38 123.7(3) . . . . ?
C4 C26 C33 C34 125.3(3) . . . . ?
C27 C26 C33 C34 -54.7(4) . . . . ?
C38 C33 C34 C35 1.8(5) . . . . ?
C26 C33 C34 C35 -179.8(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C34 C35 C36 C37 -0.8(6) . . . . ?
C35 C36 C37 C38 1.4(6) . . . . ?
C34 C33 C38 C37 -1.2(5) . . . . ?
C26 C33 C38 C37 -179.6(3) . . . . ?
C36 C37 C38 C33 -0.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.060
_database_code_depnum_ccdc_archive 'CCDC 973432'
