# 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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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.
#
data_a
#TrackingRef 'a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H24 S2'
_chemical_formula_sum            'C38 H24 S2'
_chemical_formula_weight         544.69

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)/c

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

_cell_length_a                   10.173(2)
_cell_length_b                   8.9148(18)
_cell_length_c                   14.751(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.17(3)
_cell_angle_gamma                90.00
_cell_volume                     1332.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4569
_cell_measurement_theta_min      1.3862
_cell_measurement_theta_max      27.4841

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10474
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3037
_reflns_number_gt                2799
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0309P)^2^+1.2903P] where P=(Fo^2^+2Fc^2^)/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_number_reflns         3037
_refine_ls_number_parameters     195
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.233
_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 0.60891(8) 0.14776(10) 0.43950(6) 0.0299(3) Uani 0.867(3) 1 d PDU A 1
C3 C 0.6753(4) 0.0376(5) 0.2923(3) 0.0247(8) Uani 0.867(3) 1 d PDU A 1
H3 H 0.7206 -0.0164 0.2491 0.030 Uiso 0.867(3) 1 calc PR A 1
S1' S 0.6930(7) 0.0138(9) 0.2742(5) 0.030(2) Uiso 0.133(3) 1 d PDU A 2
C3' C 0.6062(19) 0.119(4) 0.4066(10) 0.059(6) Uani 0.133(3) 1 d PDU A 2
H3' H 0.5919 0.1266 0.4692 0.070 Uiso 0.133(3) 1 calc PR A 2
C1 C 0.5110(3) 0.1803(3) 0.3425(2) 0.0419(7) Uani 1 1 d D . .
H1 H 0.4321 0.2378 0.3400 0.050 Uiso 1 1 calc R A 1
C2 C 0.5576(3) 0.1154(3) 0.2690(2) 0.0404(7) Uani 1 1 d D A .
H2 H 0.5157 0.1219 0.2090 0.048 Uiso 1 1 calc R B 1
C4 C 0.7205(2) 0.0462(3) 0.38425(15) 0.0236(5) Uani 1 1 d D . .
C5 C 0.8301(2) -0.0311(3) 0.43934(14) 0.0202(5) Uani 1 1 d . . .
C6 C 0.9551(2) 0.0371(2) 0.46491(14) 0.0194(5) Uani 1 1 d . . .
C7 C 0.9958(2) 0.1730(2) 0.42486(15) 0.0207(5) Uani 1 1 d . A .
C8 C 1.1141(2) 0.2435(3) 0.45787(15) 0.0219(5) Uani 1 1 d . . .
C9 C 1.2008(2) 0.1725(3) 0.52662(15) 0.0219(5) Uani 1 1 d . . .
C10 C 1.3220(2) 0.2480(3) 0.55727(16) 0.0272(5) Uani 1 1 d . . .
H10 H 1.3812 0.2020 0.6025 0.033 Uiso 1 1 calc R A .
C11 C 1.3534(2) 0.3829(3) 0.52301(17) 0.0292(5) Uani 1 1 d . A .
H11 H 1.4328 0.4315 0.5455 0.035 Uiso 1 1 calc R . .
C12 C 1.2684(2) 0.4526(3) 0.45359(16) 0.0278(5) Uani 1 1 d . . .
H12 H 1.2917 0.5467 0.4295 0.033 Uiso 1 1 calc R A .
C13 C 1.1541(2) 0.3849(3) 0.42176(16) 0.0254(5) Uani 1 1 d . A .
H13 H 1.0991 0.4318 0.3745 0.030 Uiso 1 1 calc R . .
C14 C 0.9248(2) 0.2423(3) 0.34106(15) 0.0211(5) Uani 1 1 d . . .
C15 C 0.9599(2) 0.1976(3) 0.25465(16) 0.0251(5) Uani 1 1 d . A .
H15 H 1.0237 0.1209 0.2498 0.030 Uiso 1 1 calc R . .
C16 C 0.9010(3) 0.2659(3) 0.17711(17) 0.0326(6) Uani 1 1 d . . .
H16 H 0.9249 0.2358 0.1190 0.039 Uiso 1 1 calc R A .
C17 C 0.8084(3) 0.3767(3) 0.18304(18) 0.0355(6) Uani 1 1 d . A .
H17 H 0.7669 0.4210 0.1293 0.043 Uiso 1 1 calc R . .
C18 C 0.7758(2) 0.4234(3) 0.26719(19) 0.0331(6) Uani 1 1 d . . .
H18 H 0.7124 0.5008 0.2712 0.040 Uiso 1 1 calc R A .
C19 C 0.8344(2) 0.3588(3) 0.34559(17) 0.0257(5) Uani 1 1 d . A .
H19 H 0.8130 0.3941 0.4032 0.031 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0238(4) 0.0366(5) 0.0290(5) 0.0014(3) 0.0011(3) 0.0047(3)
C3 0.0208(16) 0.0261(18) 0.0280(17) -0.0030(14) 0.0075(14) 0.0033(12)
C3' 0.066(8) 0.062(8) 0.048(8) -0.003(7) 0.007(7) -0.008(7)
C1 0.0233(13) 0.0441(17) 0.0572(19) 0.0103(14) -0.0019(12) 0.0058(12)
C2 0.0346(14) 0.0461(17) 0.0372(15) 0.0128(13) -0.0143(12) -0.0096(12)
C4 0.0193(11) 0.0250(12) 0.0260(12) 0.0025(9) -0.0008(9) -0.0040(9)
C5 0.0207(11) 0.0226(11) 0.0171(10) -0.0018(9) -0.0002(8) 0.0000(9)
C6 0.0188(10) 0.0217(11) 0.0175(10) -0.0021(9) 0.0010(8) 0.0013(9)
C7 0.0198(10) 0.0228(11) 0.0194(10) 0.0000(9) 0.0017(8) 0.0020(9)
C8 0.0208(11) 0.0236(11) 0.0215(11) 0.0001(9) 0.0020(9) -0.0008(9)
C9 0.0205(11) 0.0247(12) 0.0205(10) -0.0015(9) 0.0010(9) -0.0009(9)
C10 0.0230(11) 0.0310(13) 0.0265(12) 0.0030(10) -0.0034(9) -0.0016(10)
C11 0.0264(12) 0.0327(14) 0.0278(12) 0.0005(10) -0.0021(10) -0.0087(10)
C12 0.0303(12) 0.0249(12) 0.0281(12) 0.0028(10) 0.0016(10) -0.0049(10)
C13 0.0264(12) 0.0251(12) 0.0243(11) 0.0024(9) 0.0003(9) -0.0005(9)
C14 0.0189(10) 0.0227(11) 0.0209(10) 0.0029(9) -0.0021(8) -0.0037(9)
C15 0.0254(12) 0.0235(12) 0.0261(12) 0.0001(9) -0.0006(10) 0.0000(9)
C16 0.0403(15) 0.0361(14) 0.0213(11) 0.0017(10) 0.0017(10) -0.0075(12)
C17 0.0361(14) 0.0384(15) 0.0300(13) 0.0125(11) -0.0085(11) -0.0060(12)
C18 0.0272(13) 0.0297(14) 0.0416(15) 0.0072(12) -0.0019(11) 0.0032(10)
C19 0.0245(11) 0.0256(12) 0.0272(12) -0.0002(10) 0.0034(10) 0.0005(10)

_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 C1 1.693(3) . ?
S1 C4 1.715(2) . ?
C3 C4 1.394(4) . ?
C3 C2 1.399(4) . ?
C3 H3 0.9500 . ?
S1' C2 1.645(7) . ?
S1' C4 1.648(7) . ?
C3' C4 1.395(10) . ?
C3' C1 1.403(10) . ?
C3' H3' 0.9500 . ?
C1 C2 1.352(4) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C4 C5 1.488(3) . ?
C5 C9 1.403(3) 3_756 ?
C5 C6 1.429(3) . ?
C6 C7 1.425(3) . ?
C6 C6 1.474(4) 3_756 ?
C7 C8 1.405(3) . ?
C7 C14 1.507(3) . ?
C8 C9 1.430(3) . ?
C8 C13 1.442(3) . ?
C9 C5 1.403(3) 3_756 ?
C9 C10 1.442(3) . ?
C10 C11 1.354(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.356(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.393(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 H19 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
C1 S1 C4 93.07(13) . . ?
C4 C3 C2 114.3(3) . . ?
C4 C3 H3 122.9 . . ?
C2 C3 H3 122.9 . . ?
C2 S1' C4 90.9(3) . . ?
C4 C3' C1 124.2(11) . . ?
C4 C3' H3' 117.9 . . ?
C1 C3' H3' 117.9 . . ?
C2 C1 C3' 95.8(7) . . ?
C2 C1 S1 112.4(2) . . ?
C3' C1 S1 17.4(9) . . ?
C2 C1 H1 123.8 . . ?
C3' C1 H1 140.1 . . ?
S1 C1 H1 123.8 . . ?
C1 C2 C3 111.7(3) . . ?
C1 C2 S1' 123.5(3) . . ?
C3 C2 S1' 11.8(3) . . ?
C1 C2 H2 124.2 . . ?
C3 C2 H2 124.2 . . ?
S1' C2 H2 112.4 . . ?
C3 C4 C3' 92.7(7) . . ?
C3 C4 C5 132.1(2) . . ?
C3' C4 C5 133.2(6) . . ?
C3 C4 S1' 11.6(3) . . ?
C3' C4 S1' 104.1(7) . . ?
C5 C4 S1' 120.6(3) . . ?
C3 C4 S1 108.5(2) . . ?
C3' C4 S1 16.6(9) . . ?
C5 C4 S1 118.72(16) . . ?
S1' C4 S1 120.0(3) . . ?
C9 C5 C6 120.7(2) 3_756 . ?
C9 C5 C4 115.49(19) 3_756 . ?
C6 C5 C4 123.5(2) . . ?
C7 C6 C5 122.48(19) . . ?
C7 C6 C6 119.2(2) . 3_756 ?
C5 C6 C6 118.3(2) . 3_756 ?
C8 C7 C6 120.5(2) . . ?
C8 C7 C14 115.6(2) . . ?
C6 C7 C14 123.57(19) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 C13 121.7(2) . . ?
C9 C8 C13 118.2(2) . . ?
C5 C9 C8 120.5(2) 3_756 . ?
C5 C9 C10 121.3(2) 3_756 . ?
C8 C9 C10 118.1(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C19 C14 C15 118.4(2) . . ?
C19 C14 C7 122.4(2) . . ?
C15 C14 C7 118.9(2) . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.6(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 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
C4 C3' C1 C2 12(3) . . . . ?
C4 C3' C1 S1 -151(7) . . . . ?
C4 S1 C1 C2 0.9(2) . . . . ?
C4 S1 C1 C3' 19(5) . . . . ?
C3' C1 C2 C3 -5.3(15) . . . . ?
S1 C1 C2 C3 0.1(4) . . . . ?
C3' C1 C2 S1' -4.3(16) . . . . ?
S1 C1 C2 S1' 1.1(5) . . . . ?
C4 C3 C2 C1 -1.4(4) . . . . ?
C4 C3 C2 S1' -177(2) . . . . ?
C4 S1' C2 C1 -2.5(6) . . . . ?
C4 S1' C2 C3 2.0(19) . . . . ?
C2 C3 C4 C3' 7.2(15) . . . . ?
C2 C3 C4 C5 172.3(3) . . . . ?
C2 C3 C4 S1' 177(3) . . . . ?
C2 C3 C4 S1 2.0(4) . . . . ?
C1 C3' C4 C3 -13(3) . . . . ?
C1 C3' C4 C5 -177.3(15) . . . . ?
C1 C3' C4 S1' -15(3) . . . . ?
C1 C3' C4 S1 150(7) . . . . ?
C2 S1' C4 C3 -2(2) . . . . ?
C2 S1' C4 C3' 8.1(16) . . . . ?
C2 S1' C4 C5 173.6(2) . . . . ?
C2 S1' C4 S1 3.1(5) . . . . ?
C1 S1 C4 C3 -1.7(2) . . . . ?
C1 S1 C4 C3' -20(5) . . . . ?
C1 S1 C4 C5 -173.4(2) . . . . ?
C1 S1 C4 S1' -2.8(4) . . . . ?
C3 C4 C5 C9 -85.3(4) . . . 3_756 ?
C3' C4 C5 C9 74(2) . . . 3_756 ?
S1' C4 C5 C9 -86.5(4) . . . 3_756 ?
S1 C4 C5 C9 84.1(2) . . . 3_756 ?
C3 C4 C5 C6 100.9(4) . . . . ?
C3' C4 C5 C6 -100(2) . . . . ?
S1' C4 C5 C6 99.7(4) . . . . ?
S1 C4 C5 C6 -89.7(2) . . . . ?
C9 C5 C6 C7 173.4(2) 3_756 . . . ?
C4 C5 C6 C7 -13.2(3) . . . . ?
C9 C5 C6 C6 -6.3(4) 3_756 . . 3_756 ?
C4 C5 C6 C6 167.1(2) . . . 3_756 ?
C5 C6 C7 C8 174.1(2) . . . . ?
C6 C6 C7 C8 -6.3(4) 3_756 . . . ?
C5 C6 C7 C14 -11.8(3) . . . . ?
C6 C6 C7 C14 167.9(2) 3_756 . . . ?
C6 C7 C8 C9 5.7(3) . . . . ?
C14 C7 C8 C9 -168.9(2) . . . . ?
C6 C7 C8 C13 -176.7(2) . . . . ?
C14 C7 C8 C13 8.7(3) . . . . ?
C7 C8 C9 C5 1.1(3) . . . 3_756 ?
C13 C8 C9 C5 -176.6(2) . . . 3_756 ?
C7 C8 C9 C10 179.0(2) . . . . ?
C13 C8 C9 C10 1.3(3) . . . . ?
C5 C9 C10 C11 178.5(2) 3_756 . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C11 C12 C13 C8 1.2(4) . . . . ?
C7 C8 C13 C12 -179.9(2) . . . . ?
C9 C8 C13 C12 -2.2(3) . . . . ?
C8 C7 C14 C19 -87.4(3) . . . . ?
C6 C7 C14 C19 98.1(3) . . . . ?
C8 C7 C14 C15 86.5(3) . . . . ?
C6 C7 C14 C15 -87.9(3) . . . . ?
C19 C14 C15 C16 -2.3(3) . . . . ?
C7 C14 C15 C16 -176.5(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C18 C19 C14 -1.8(4) . . . . ?
C15 C14 C19 C18 3.2(3) . . . . ?
C7 C14 C19 C18 177.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 917691'
#######################################################################
#
#                 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.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  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.
#
data_b
#TrackingRef 'b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H20 S4'
_chemical_formula_sum            'C34 H20 S4'
_chemical_formula_weight         556.74

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                   11.401(2)
_cell_length_b                   8.9944(18)
_cell_length_c                   13.989(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.59(3)
_cell_angle_gamma                90.00
_cell_volume                     1314.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5286
_cell_measurement_theta_min      1.5884
_cell_measurement_theta_max      27.4795

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3970
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_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  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10807
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5637
_reflns_number_gt                5406
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0491P)^2^+0.3534P] where P=(Fo^2^+2Fc^2^)/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   0.03(6)
_refine_ls_number_reflns         5637
_refine_ls_number_parameters     380
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.59745(6) 0.30042(8) 0.84238(5) 0.02867(15) Uani 1 1 d D . .
C1 C 0.3828(2) 0.3715(3) 0.44515(19) 0.0237(5) Uani 1 1 d U . .
H1A H 0.3852 0.2833 0.4086 0.028 Uiso 1 1 calc R . .
S2 S 0.86329(6) 0.70432(8) 0.82694(5) 0.02793(15) Uani 1 1 d . . .
C2 C 0.6244(2) 0.8222(3) 0.92207(17) 0.0185(4) Uani 1 1 d U . .
S3 S 0.16203(7) 0.83177(9) 0.76593(6) 0.03773(19) Uani 1 1 d . . .
C3 C 0.5043(2) 0.9003(3) 0.88681(18) 0.0196(4) Uani 1 1 d U . .
S4 S 0.31070(10) 1.03479(9) 0.52930(8) 0.0275(3) Uani 0.864(4) 1 d PDU A 1
C30 C 0.1583(4) 1.0983(5) 0.4599(5) 0.0333(9) Uani 0.864(4) 1 d PDU A 1
H30 H 0.1386 1.1935 0.4281 0.040 Uiso 0.864(4) 1 calc PR A 1
C34 C 0.0692(5) 0.9954(7) 0.4560(7) 0.0355(10) Uani 0.864(4) 1 d PDU A 1
H34 H -0.0205 1.0115 0.4229 0.043 Uiso 0.864(4) 1 calc PR A 1
C17 C 0.1259(5) 0.8609(9) 0.5075(7) 0.0294(11) Uani 0.864(4) 1 d PDU A 1
H17 H 0.0778 0.7753 0.5088 0.035 Uiso 0.864(4) 1 calc PR A 1
S4' S 0.0951(7) 0.8476(15) 0.5086(12) 0.033(2) Uani 0.136(4) 1 d PDU A 2
C30' C 0.075(2) 1.015(4) 0.446(5) 0.031(3) Uani 0.136(4) 1 d PDU A 2
H30' H -0.0061 1.0531 0.4003 0.037 Uiso 0.136(4) 1 calc PR A 2
C34' C 0.187(2) 1.088(3) 0.470(4) 0.031(3) Uani 0.136(4) 1 d PDU A 2
H34' H 0.1937 1.1903 0.4551 0.038 Uiso 0.136(4) 1 calc PR A 2
C17' C 0.294(2) 0.993(2) 0.521(2) 0.030(4) Uani 0.136(4) 1 d PDU A 2
H17' H 0.3791 1.0137 0.5292 0.036 Uiso 0.136(4) 1 calc PR A 2
C4 C 0.5463(2) 0.5378(3) 0.70745(17) 0.0181(4) Uani 1 1 d U . .
C5 C 0.4558(2) 0.5146(3) 0.60535(17) 0.0192(4) Uani 1 1 d U . .
C6 C 0.5811(2) 1.0341(3) 1.05186(19) 0.0256(5) Uani 1 1 d U . .
H6A H 0.5675 1.1055 1.0964 0.031 Uiso 1 1 calc R . .
C7 C 0.3631(2) 0.6276(3) 0.55422(18) 0.0194(5) Uani 1 1 d U . .
C8 C 0.7439(2) 0.3668(3) 0.74962(18) 0.0235(5) Uani 1 1 d DU . .
H8A H 0.7789 0.4126 0.7057 0.028 Uiso 1 1 calc R . .
C9 C 0.4315(2) 0.7662(3) 0.71933(18) 0.0182(4) Uani 1 1 d U . .
C10 C 0.4577(2) 0.3828(3) 0.54846(19) 0.0213(5) Uani 1 1 d U . .
H10A H 0.5120 0.3025 0.5835 0.026 Uiso 1 1 calc R . .
C11 C 0.5422(2) 0.6705(3) 0.76258(17) 0.0179(5) Uani 1 1 d U . .
C12 C 0.8399(2) 0.5480(3) 0.97317(18) 0.0232(5) Uani 1 1 d U . .
H12A H 0.8075 0.5044 1.0195 0.028 Uiso 1 1 calc R . .
C13 C 0.4869(2) 1.0059(3) 0.95672(19) 0.0242(5) Uani 1 1 d U . .
H13A H 0.4078 1.0573 0.9361 0.029 Uiso 1 1 calc R . .
C14 C 0.3482(2) 0.7500(3) 0.61135(18) 0.0188(5) Uani 1 1 d U A .
C15 C 0.6992(3) 0.9581(3) 1.08509(19) 0.0252(5) Uani 1 1 d U . .
H15A H 0.7640 0.9782 1.1521 0.030 Uiso 1 1 calc R . .
C16 C 0.6422(2) 0.7088(3) 0.85958(18) 0.0191(4) Uani 1 1 d U . .
C18 C 0.7210(2) 0.8567(3) 1.02225(19) 0.0234(5) Uani 1 1 d U . .
H18A H 0.8016 0.8081 1.0452 0.028 Uiso 1 1 calc R . .
C19 C 0.2893(2) 0.6118(3) 0.44418(19) 0.0230(5) Uani 1 1 d U . .
H19A H 0.2310 0.6881 0.4075 0.028 Uiso 1 1 calc R . .
C20 C 0.7712(2) 0.6442(3) 0.89222(18) 0.0201(5) Uani 1 1 d U . .
C21 C 0.7293(3) 0.1923(3) 0.8667(2) 0.0314(6) Uani 1 1 d DU . .
H21 H 0.7515 0.1088 0.9121 0.038 Uiso 1 1 calc R . .
C22 C 0.6350(2) 0.4149(3) 0.75931(17) 0.0200(5) Uani 1 1 d DU . .
C23 C 0.2556(2) 0.8672(3) 0.55436(18) 0.0216(5) Uani 1 1 d DU . .
C24 C 0.4104(2) 0.8736(3) 0.78655(18) 0.0193(5) Uani 1 1 d U . .
C25 C 0.2824(2) 0.9421(3) 0.75964(19) 0.0228(5) Uani 1 1 d U . .
C26 C 0.2422(3) 1.0863(3) 0.7384(2) 0.0290(6) Uani 1 1 d U . .
H26A H 0.2953 1.1652 0.7341 0.035 Uiso 1 1 calc R . .
C27 C 0.3012(2) 0.4895(3) 0.39136(19) 0.0252(5) Uani 1 1 d U . .
H27A H 0.2545 0.4835 0.3180 0.030 Uiso 1 1 calc R . .
C28 C 0.9660(3) 0.5235(3) 0.9773(2) 0.0298(5) Uani 1 1 d U . .
H28A H 1.0267 0.4600 1.0270 0.036 Uiso 1 1 calc R . .
C29 C 0.7986(3) 0.2401(3) 0.8133(2) 0.0292(6) Uani 1 1 d DU . .
H29A H 0.8756 0.1940 0.8178 0.035 Uiso 1 1 calc R . .
C31 C 0.0578(3) 0.9777(4) 0.7364(2) 0.0424(8) Uani 1 1 d U . .
H31 H -0.0282 0.9701 0.7297 0.051 Uiso 1 1 calc R . .
C32 C 0.9906(3) 0.5997(3) 0.9036(2) 0.0327(6) Uani 1 1 d U . .
H32 H 1.0695 0.5952 0.8957 0.039 Uiso 1 1 calc R . .
C33 C 0.1124(3) 1.1051(4) 0.7236(2) 0.0399(7) Uani 1 1 d U . .
H33A H 0.0686 1.1975 0.7065 0.048 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0277(3) 0.0250(3) 0.0325(3) 0.0085(3) 0.0112(3) 0.0015(3)
C1 0.0209(12) 0.0238(13) 0.0253(11) -0.0050(10) 0.0081(10) -0.0022(10)
S2 0.0228(3) 0.0298(4) 0.0328(3) 0.0039(3) 0.0128(3) 0.0014(3)
C2 0.0195(11) 0.0179(12) 0.0183(10) 0.0008(9) 0.0077(9) -0.0022(9)
S3 0.0245(3) 0.0450(5) 0.0474(4) 0.0110(3) 0.0182(3) 0.0009(3)
C3 0.0198(11) 0.0191(11) 0.0219(10) -0.0008(9) 0.0105(9) -0.0010(9)
S4 0.0317(5) 0.0195(5) 0.0349(5) 0.0076(4) 0.0173(4) 0.0059(3)
C30 0.034(2) 0.0309(18) 0.032(2) 0.0112(13) 0.009(2) 0.0162(15)
C34 0.0271(16) 0.038(2) 0.034(2) 0.0030(16) 0.0048(15) 0.0099(15)
C17 0.023(2) 0.030(2) 0.0319(18) 0.0023(15) 0.008(2) 0.005(2)
S4' 0.018(3) 0.037(4) 0.035(3) -0.003(3) 0.002(3) 0.010(3)
C30' 0.029(5) 0.032(5) 0.031(5) 0.007(4) 0.011(4) 0.009(4)
C34' 0.031(4) 0.030(4) 0.033(4) 0.008(4) 0.012(4) 0.004(4)
C17' 0.030(5) 0.027(5) 0.032(5) -0.002(5) 0.012(4) 0.008(5)
C4 0.0155(10) 0.0177(11) 0.0202(10) 0.0010(8) 0.0062(9) 0.0006(9)
C5 0.0168(11) 0.0183(12) 0.0213(10) 0.0015(9) 0.0065(9) -0.0016(9)
C6 0.0284(13) 0.0240(13) 0.0268(11) -0.0052(10) 0.0138(11) -0.0005(10)
C7 0.0166(11) 0.0196(12) 0.0193(10) 0.0001(9) 0.0043(9) -0.0035(9)
C8 0.0238(12) 0.0221(13) 0.0201(11) -0.0025(9) 0.0041(10) 0.0054(10)
C9 0.0175(11) 0.0166(11) 0.0200(10) 0.0021(8) 0.0069(9) -0.0004(8)
C10 0.0200(12) 0.0180(12) 0.0247(11) 0.0003(9) 0.0076(10) 0.0008(9)
C11 0.0179(11) 0.0186(12) 0.0171(10) 0.0039(8) 0.0069(9) 0.0018(9)
C12 0.0179(11) 0.0265(13) 0.0199(10) -0.0044(9) 0.0019(9) 0.0023(10)
C13 0.0249(13) 0.0232(13) 0.0283(12) -0.0038(10) 0.0144(11) 0.0011(10)
C14 0.0171(11) 0.0174(12) 0.0205(11) 0.0006(8) 0.0061(9) -0.0001(9)
C15 0.0240(13) 0.0285(14) 0.0211(11) -0.0045(10) 0.0067(10) -0.0038(10)
C16 0.0175(11) 0.0181(11) 0.0219(10) 0.0015(9) 0.0083(9) -0.0006(9)
C18 0.0189(12) 0.0263(13) 0.0234(11) -0.0011(10) 0.0066(10) -0.0002(10)
C19 0.0226(12) 0.0207(13) 0.0228(11) 0.0019(9) 0.0061(10) 0.0012(10)
C20 0.0176(11) 0.0211(12) 0.0192(10) -0.0028(9) 0.0049(9) -0.0004(9)
C21 0.0326(15) 0.0198(13) 0.0323(13) 0.0063(11) 0.0029(12) 0.0039(11)
C22 0.0220(12) 0.0169(12) 0.0185(10) -0.0017(8) 0.0055(9) 0.0010(9)
C23 0.0208(11) 0.0207(12) 0.0223(11) -0.0002(9) 0.0076(9) 0.0032(9)
C24 0.0169(11) 0.0190(12) 0.0230(10) 0.0017(9) 0.0092(9) 0.0002(9)
C25 0.0186(12) 0.0275(14) 0.0232(11) 0.0003(9) 0.0092(10) 0.0033(9)
C26 0.0228(13) 0.0307(15) 0.0313(13) 0.0005(11) 0.0086(11) 0.0088(11)
C27 0.0225(13) 0.0279(14) 0.0199(10) -0.0021(10) 0.0031(10) -0.0033(10)
C28 0.0229(13) 0.0274(14) 0.0303(12) -0.0007(11) 0.0016(10) 0.0054(11)
C29 0.0263(13) 0.0259(14) 0.0286(12) -0.0026(10) 0.0040(11) 0.0081(11)
C31 0.0240(15) 0.063(2) 0.0439(17) 0.0100(16) 0.0178(14) 0.0111(14)
C32 0.0181(13) 0.0363(16) 0.0407(15) -0.0010(12) 0.0087(12) 0.0007(11)
C33 0.0325(16) 0.0493(19) 0.0373(15) 0.0035(13) 0.0135(13) 0.0190(14)

_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 C21 1.706(3) . ?
S1 C22 1.729(2) . ?
C1 C10 1.357(3) . ?
C1 C27 1.414(4) . ?
C1 H1A 0.9500 . ?
S2 C32 1.701(3) . ?
S2 C20 1.731(2) . ?
C2 C16 1.410(3) . ?
C2 C18 1.428(3) . ?
C2 C3 1.439(3) . ?
S3 C31 1.707(3) . ?
S3 C25 1.724(3) . ?
C3 C24 1.403(3) . ?
C3 C13 1.433(3) . ?
S4 C30 1.714(4) . ?
S4 C23 1.722(3) . ?
C30 C34 1.359(5) . ?
C30 H30 0.9500 . ?
C34 C17 1.424(7) . ?
C34 H34 0.9500 . ?
C17 C23 1.358(5) . ?
C17 H17 0.9500 . ?
S4' C23 1.689(7) . ?
S4' C30' 1.711(9) . ?
C30' C34' 1.358(9) . ?
C30' H30' 0.9500 . ?
C34' C17' 1.424(9) . ?
C34' H34' 0.9500 . ?
C17' C23 1.362(9) . ?
C17' H17' 0.9500 . ?
C4 C5 1.403(3) . ?
C4 C11 1.432(3) . ?
C4 C22 1.478(3) . ?
C5 C10 1.433(3) . ?
C5 C7 1.434(3) . ?
C6 C13 1.358(4) . ?
C6 C15 1.413(4) . ?
C6 H6A 0.9500 . ?
C7 C14 1.410(3) . ?
C7 C19 1.436(3) . ?
C8 C22 1.372(3) . ?
C8 C29 1.427(4) . ?
C8 H8A 0.9500 . ?
C9 C24 1.434(3) . ?
C9 C14 1.434(3) . ?
C9 C11 1.445(3) . ?
C10 H10A 0.9500 . ?
C11 C16 1.422(3) . ?
C12 C20 1.391(3) . ?
C12 C28 1.433(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C23 1.479(3) . ?
C15 C18 1.357(3) . ?
C15 H15A 0.9500 . ?
C16 C20 1.473(3) . ?
C18 H18A 0.9500 . ?
C19 C27 1.362(4) . ?
C19 H19A 0.9500 . ?
C21 C29 1.356(4) . ?
C21 H21 0.9500 . ?
C24 C25 1.487(3) . ?
C25 C26 1.368(4) . ?
C26 C33 1.420(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C32 1.358(4) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C31 C33 1.350(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 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
C21 S1 C22 92.16(13) . . ?
C10 C1 C27 120.7(2) . . ?
C10 C1 H1A 119.7 . . ?
C27 C1 H1A 119.7 . . ?
C32 S2 C20 92.25(13) . . ?
C16 C2 C18 121.3(2) . . ?
C16 C2 C3 119.6(2) . . ?
C18 C2 C3 119.0(2) . . ?
C31 S3 C25 92.10(15) . . ?
C24 C3 C13 122.5(2) . . ?
C24 C3 C2 120.0(2) . . ?
C13 C3 C2 117.5(2) . . ?
C30 S4 C23 92.14(17) . . ?
C34 C30 S4 111.6(3) . . ?
C34 C30 H30 124.2 . . ?
S4 C30 H30 124.2 . . ?
C30 C34 C17 112.2(4) . . ?
C30 C34 H34 123.9 . . ?
C17 C34 H34 123.9 . . ?
C23 C17 C34 113.3(5) . . ?
C23 C17 H17 123.4 . . ?
C34 C17 H17 123.4 . . ?
C23 S4' C30' 90.4(9) . . ?
C34' C30' S4' 112.3(13) . . ?
C34' C30' H30' 123.9 . . ?
S4' C30' H30' 123.9 . . ?
C30' C34' C17' 111.4(14) . . ?
C30' C34' H34' 124.3 . . ?
C17' C34' H34' 124.3 . . ?
C23 C17' C34' 110.2(12) . . ?
C23 C17' H17' 124.9 . . ?
C34' C17' H17' 124.9 . . ?
C5 C4 C11 120.2(2) . . ?
C5 C4 C22 117.9(2) . . ?
C11 C4 C22 121.5(2) . . ?
C4 C5 C10 121.3(2) . . ?
C4 C5 C7 119.8(2) . . ?
C10 C5 C7 118.8(2) . . ?
C13 C6 C15 120.5(2) . . ?
C13 C6 H6A 119.7 . . ?
C15 C6 H6A 119.7 . . ?
C14 C7 C5 120.2(2) . . ?
C14 C7 C19 122.2(2) . . ?
C5 C7 C19 117.6(2) . . ?
C22 C8 C29 112.1(2) . . ?
C22 C8 H8A 123.9 . . ?
C29 C8 H8A 123.9 . . ?
C24 C9 C14 123.0(2) . . ?
C24 C9 C11 118.3(2) . . ?
C14 C9 C11 118.7(2) . . ?
C1 C10 C5 120.7(2) . . ?
C1 C10 H10A 119.7 . . ?
C5 C10 H10A 119.7 . . ?
C16 C11 C4 121.9(2) . . ?
C16 C11 C9 119.2(2) . . ?
C4 C11 C9 118.8(2) . . ?
C20 C12 C28 111.0(2) . . ?
C20 C12 H12A 124.5 . . ?
C28 C12 H12A 124.5 . . ?
C6 C13 C3 121.4(2) . . ?
C6 C13 H13A 119.3 . . ?
C3 C13 H13A 119.3 . . ?
C7 C14 C9 119.8(2) . . ?
C7 C14 C23 118.2(2) . . ?
C9 C14 C23 121.6(2) . . ?
C18 C15 C6 120.6(2) . . ?
C18 C15 H15A 119.7 . . ?
C6 C15 H15A 119.7 . . ?
C2 C16 C11 120.5(2) . . ?
C2 C16 C20 117.8(2) . . ?
C11 C16 C20 121.3(2) . . ?
C15 C18 C2 120.9(2) . . ?
C15 C18 H18A 119.6 . . ?
C2 C18 H18A 119.6 . . ?
C27 C19 C7 121.3(2) . . ?
C27 C19 H19A 119.4 . . ?
C7 C19 H19A 119.4 . . ?
C12 C20 C16 131.7(2) . . ?
C12 C20 S2 111.16(18) . . ?
C16 C20 S2 117.01(18) . . ?
C29 C21 S1 111.8(2) . . ?
C29 C21 H21 124.1 . . ?
S1 C21 H21 124.1 . . ?
C8 C22 C4 131.0(2) . . ?
C8 C22 S1 110.87(18) . . ?
C4 C22 S1 118.07(17) . . ?
C17 C23 C17' 107.7(10) . . ?
C17 C23 C14 129.4(4) . . ?
C17' C23 C14 121.3(10) . . ?
C17 C23 S4' 6.9(8) . . ?
C17' C23 S4' 113.8(10) . . ?
C14 C23 S4' 124.2(5) . . ?
C17 C23 S4 110.7(3) . . ?
C17' C23 S4 8.0(15) . . ?
C14 C23 S4 119.57(18) . . ?
S4' C23 S4 116.2(5) . . ?
C3 C24 C9 120.7(2) . . ?
C3 C24 C25 117.4(2) . . ?
C9 C24 C25 121.2(2) . . ?
C26 C25 C24 131.1(2) . . ?
C26 C25 S3 110.6(2) . . ?
C24 C25 S3 118.01(19) . . ?
C25 C26 C33 112.6(3) . . ?
C25 C26 H26A 123.7 . . ?
C33 C26 H26A 123.7 . . ?
C19 C27 C1 120.3(2) . . ?
C19 C27 H27A 119.8 . . ?
C1 C27 H27A 119.8 . . ?
C32 C28 C12 113.6(3) . . ?
C32 C28 H28A 123.2 . . ?
C12 C28 H28A 123.2 . . ?
C21 C29 C8 113.1(2) . . ?
C21 C29 H29A 123.5 . . ?
C8 C29 H29A 123.5 . . ?
C33 C31 S3 111.8(2) . . ?
C33 C31 H31 124.1 . . ?
S3 C31 H31 124.1 . . ?
C28 C32 S2 112.0(2) . . ?
C28 C32 H32 124.0 . . ?
S2 C32 H32 124.0 . . ?
C31 C33 C26 112.9(3) . . ?
C31 C33 H33A 123.6 . . ?
C26 C33 H33A 123.6 . . ?

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
C16 C2 C3 C24 -6.1(3) . . . . ?
C18 C2 C3 C24 176.8(2) . . . . ?
C16 C2 C3 C13 174.9(2) . . . . ?
C18 C2 C3 C13 -2.2(3) . . . . ?
C23 S4 C30 C34 -0.1(7) . . . . ?
S4 C30 C34 C17 -2.0(11) . . . . ?
C30 C34 C17 C23 3.7(12) . . . . ?
C23 S4' C30' C34' -7(5) . . . . ?
S4' C30' C34' C17' 14(7) . . . . ?
C30' C34' C17' C23 -15(6) . . . . ?
C11 C4 C5 C10 -180.0(2) . . . . ?
C22 C4 C5 C10 -6.8(3) . . . . ?
C11 C4 C5 C7 3.3(3) . . . . ?
C22 C4 C5 C7 176.4(2) . . . . ?
C4 C5 C7 C14 -10.9(3) . . . . ?
C10 C5 C7 C14 172.3(2) . . . . ?
C4 C5 C7 C19 168.1(2) . . . . ?
C10 C5 C7 C19 -8.7(3) . . . . ?
C27 C1 C10 C5 0.0(3) . . . . ?
C4 C5 C10 C1 -169.9(2) . . . . ?
C7 C5 C10 C1 6.9(3) . . . . ?
C5 C4 C11 C16 -170.6(2) . . . . ?
C22 C4 C11 C16 16.5(3) . . . . ?
C5 C4 C11 C9 10.9(3) . . . . ?
C22 C4 C11 C9 -162.0(2) . . . . ?
C24 C9 C11 C16 -15.9(3) . . . . ?
C14 C9 C11 C16 163.9(2) . . . . ?
C24 C9 C11 C4 162.7(2) . . . . ?
C14 C9 C11 C4 -17.6(3) . . . . ?
C15 C6 C13 C3 -0.7(4) . . . . ?
C24 C3 C13 C6 -177.4(2) . . . . ?
C2 C3 C13 C6 1.5(4) . . . . ?
C5 C7 C14 C9 3.9(3) . . . . ?
C19 C7 C14 C9 -175.0(2) . . . . ?
C5 C7 C14 C23 177.3(2) . . . . ?
C19 C7 C14 C23 -1.7(3) . . . . ?
C24 C9 C14 C7 -170.0(2) . . . . ?
C11 C9 C14 C7 10.2(3) . . . . ?
C24 C9 C14 C23 16.8(3) . . . . ?
C11 C9 C14 C23 -162.9(2) . . . . ?
C13 C6 C15 C18 0.6(4) . . . . ?
C18 C2 C16 C11 176.5(2) . . . . ?
C3 C2 C16 C11 -0.5(3) . . . . ?
C18 C2 C16 C20 -10.2(3) . . . . ?
C3 C2 C16 C20 172.7(2) . . . . ?
C4 C11 C16 C2 -167.0(2) . . . . ?
C9 C11 C16 C2 11.5(3) . . . . ?
C4 C11 C16 C20 20.1(3) . . . . ?
C9 C11 C16 C20 -161.5(2) . . . . ?
C6 C15 C18 C2 -1.3(4) . . . . ?
C16 C2 C18 C15 -174.9(2) . . . . ?
C3 C2 C18 C15 2.1(4) . . . . ?
C14 C7 C19 C27 -177.1(2) . . . . ?
C5 C7 C19 C27 3.9(3) . . . . ?
C28 C12 C20 C16 -176.5(3) . . . . ?
C28 C12 C20 S2 -1.5(3) . . . . ?
C2 C16 C20 C12 73.2(4) . . . . ?
C11 C16 C20 C12 -113.7(3) . . . . ?
C2 C16 C20 S2 -101.5(2) . . . . ?
C11 C16 C20 S2 71.6(3) . . . . ?
C32 S2 C20 C12 1.5(2) . . . . ?
C32 S2 C20 C16 177.2(2) . . . . ?
C22 S1 C21 C29 -0.5(2) . . . . ?
C29 C8 C22 C4 -178.4(2) . . . . ?
C29 C8 C22 S1 -2.2(3) . . . . ?
C5 C4 C22 C8 78.9(3) . . . . ?
C11 C4 C22 C8 -108.0(3) . . . . ?
C5 C4 C22 S1 -97.1(2) . . . . ?
C11 C4 C22 S1 76.0(3) . . . . ?
C21 S1 C22 C8 1.6(2) . . . . ?
C21 S1 C22 C4 178.4(2) . . . . ?
C34 C17 C23 C17' -11.6(18) . . . . ?
C34 C17 C23 C14 -177.4(6) . . . . ?
C34 C17 C23 S4' 141(8) . . . . ?
C34 C17 C23 S4 -3.7(9) . . . . ?
C34' C17' C23 C17 14(3) . . . . ?
C34' C17' C23 C14 -179(2) . . . . ?
C34' C17' C23 S4' 11(4) . . . . ?
C34' C17' C23 S4 -99(8) . . . . ?
C7 C14 C23 C17 68.3(6) . . . . ?
C9 C14 C23 C17 -118.5(6) . . . . ?
C7 C14 C23 C17' -95.9(18) . . . . ?
C9 C14 C23 C17' 77.3(18) . . . . ?
C7 C14 C23 S4' 73.8(7) . . . . ?
C9 C14 C23 S4' -113.0(7) . . . . ?
C7 C14 C23 S4 -105.0(2) . . . . ?
C9 C14 C23 S4 68.2(3) . . . . ?
C30' S4' C23 C17 -31(7) . . . . ?
C30' S4' C23 C17' -3(3) . . . . ?
C30' S4' C23 C14 -173(2) . . . . ?
C30' S4' C23 S4 6(3) . . . . ?
C30 S4 C23 C17 2.2(5) . . . . ?
C30 S4 C23 C17' 72(7) . . . . ?
C30 S4 C23 C14 176.6(3) . . . . ?
C30 S4 C23 S4' -2.3(7) . . . . ?
C13 C3 C24 C9 -179.6(2) . . . . ?
C2 C3 C24 C9 1.5(3) . . . . ?
C13 C3 C24 C25 -9.0(3) . . . . ?
C2 C3 C24 C25 172.1(2) . . . . ?
C14 C9 C24 C3 -170.3(2) . . . . ?
C11 C9 C24 C3 9.4(3) . . . . ?
C14 C9 C24 C25 19.5(3) . . . . ?
C11 C9 C24 C25 -160.8(2) . . . . ?
C3 C24 C25 C26 73.2(4) . . . . ?
C9 C24 C25 C26 -116.3(3) . . . . ?
C3 C24 C25 S3 -100.0(2) . . . . ?
C9 C24 C25 S3 70.5(3) . . . . ?
C31 S3 C25 C26 1.7(2) . . . . ?
C31 S3 C25 C24 176.2(2) . . . . ?
C24 C25 C26 C33 -175.8(2) . . . . ?
S3 C25 C26 C33 -2.2(3) . . . . ?
C7 C19 C27 C1 3.0(4) . . . . ?
C10 C1 C27 C19 -5.1(4) . . . . ?
C20 C12 C28 C32 0.8(4) . . . . ?
S1 C21 C29 C8 -0.7(3) . . . . ?
C22 C8 C29 C21 1.9(3) . . . . ?
C25 S3 C31 C33 -0.8(3) . . . . ?
C12 C28 C32 S2 0.3(3) . . . . ?
C20 S2 C32 C28 -1.0(2) . . . . ?
S3 C31 C33 C26 -0.3(4) . . . . ?
C25 C26 C33 C31 1.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.066


_database_code_depnum_ccdc_archive 'CCDC 917692'