# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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# 
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# 
#  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. 
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#  fide research purposes only. It may contain copyright material 
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data_gnu005
_database_code_depnum_ccdc_archive 'CCDC 900288'
#TrackingRef '13767_web_deposit_cif_file_0_KamaljitSingh_1346911839.gnu005.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H80 Cl8 S16'
_chemical_formula_weight         2510.56

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'
Cl Cl 0.3639 0.7018 '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           Orthorhombic
_symmetry_space_group_name_H-M   'F d d 2'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   60.299(6)
_cell_length_b                   19.5214(15)
_cell_length_c                   9.5973(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11297.2(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8176
_cell_measurement_theta_min      2.9328
_cell_measurement_theta_max      72.2146

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5152
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_min  0.3915
_exptl_absorpt_correction_T_max  0.5401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
(CrysAlis RED; Oxford Diffraction, 2009)
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19859
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         72.40
_reflns_number_total             4940
_reflns_number_gt                4655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.0970P)^2^+9.1277P] 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    riding
_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   0.00(2)
_refine_ls_number_reflns         4940
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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 0.113642(14) 0.37324(5) 0.91723(11) 0.0467(2) Uani 1 1 d . . .
S2 S 0.184951(14) 0.33268(5) 0.90660(11) 0.0474(2) Uani 1 1 d . . .
S3 S 0.145561(15) 0.31985(5) 0.69777(11) 0.0487(2) Uani 1 1 d . . .
S4 S 0.152939(15) 0.39138(6) 1.12089(10) 0.0506(2) Uani 1 1 d . . .
Cl1 Cl 0.26458(2) 0.34249(9) 1.49820(19) 0.0886(5) Uani 1 1 d . . .
Cl2 Cl 0.03607(2) 0.42986(8) 0.35524(18) 0.0848(4) Uani 1 1 d . . .
C1 C 0.09336(6) 0.3904(2) 1.0407(5) 0.0477(9) Uani 1 1 d . . .
C2 C 0.07237(7) 0.3775(2) 0.9809(5) 0.0557(10) Uani 1 1 d . . .
H2 H 0.0589 0.3838 1.0307 0.067 Uiso 1 1 calc R . .
C3 C 0.07289(6) 0.3555(2) 0.8470(5) 0.0550(10) Uani 1 1 d . . .
H3 H 0.0599 0.3451 0.7954 0.066 Uiso 1 1 calc R . .
C4 C 0.09426(6) 0.34941(19) 0.7910(5) 0.0455(8) Uani 1 1 d . . .
C5 C 0.09968(6) 0.32730(18) 0.6566(5) 0.0448(8) Uani 1 1 d . . .
C6 C 0.08050(6) 0.3165(2) 0.5599(5) 0.0472(8) Uani 1 1 d . . .
C7 C 0.06835(6) 0.3715(2) 0.5097(5) 0.0505(9) Uani 1 1 d . . .
H7 H 0.0721 0.4169 0.5364 0.061 Uiso 1 1 calc R . .
C8 C 0.05068(6) 0.3599(2) 0.4202(5) 0.0537(9) Uani 1 1 d . . .
C9 C 0.04460(7) 0.2954(3) 0.3802(6) 0.0658(12) Uani 1 1 d . . .
H9 H 0.0324 0.2883 0.3195 0.079 Uiso 1 1 calc R . .
C10 C 0.05682(9) 0.2404(3) 0.4309(6) 0.0706(13) Uani 1 1 d . . .
H10 H 0.0529 0.1951 0.4045 0.085 Uiso 1 1 calc R . .
C11 C 0.07447(8) 0.2503(2) 0.5183(6) 0.0598(11) Uani 1 1 d . . .
H11 H 0.0827 0.2120 0.5509 0.072 Uiso 1 1 calc R . .
C12 C 0.12097(6) 0.31410(18) 0.6021(5) 0.0470(8) Uani 1 1 d . . .
C13 C 0.12608(7) 0.2938(2) 0.4658(5) 0.0548(9) Uani 1 1 d . . .
H13 H 0.1152 0.2883 0.3954 0.066 Uiso 1 1 calc R . .
C14 C 0.14810(7) 0.2825(2) 0.4432(5) 0.0560(9) Uani 1 1 d . . .
H14 H 0.1537 0.2680 0.3554 0.067 Uiso 1 1 calc R . .
C15 C 0.16194(7) 0.2936(2) 0.5582(5) 0.0501(9) Uani 1 1 d . . .
C16 C 0.18499(7) 0.2850(2) 0.5536(5) 0.0557(10) Uani 1 1 d . . .
H16 H 0.1898 0.2704 0.4642 0.067 Uiso 1 1 calc R . .
C17 C 0.20254(6) 0.2921(2) 0.6447(5) 0.0552(10) Uani 1 1 d . . .
H17 H 0.2163 0.2811 0.6019 0.066 Uiso 1 1 calc R . .
C18 C 0.20531(6) 0.31158(19) 0.7848(5) 0.0492(9) Uani 1 1 d . . .
C19 C 0.22626(6) 0.3210(2) 0.8462(6) 0.0570(10) Uani 1 1 d . . .
H19 H 0.2397 0.3100 0.7993 0.068 Uiso 1 1 calc R . .
C20 C 0.22593(6) 0.3468(2) 0.9773(5) 0.0566(11) Uani 1 1 d . . .
H20 H 0.2390 0.3558 1.0291 0.068 Uiso 1 1 calc R . .
C21 C 0.20435(6) 0.3593(2) 1.0305(5) 0.0486(9) Uani 1 1 d . . .
C22 C 0.19909(6) 0.3919(2) 1.1558(5) 0.0508(9) Uani 1 1 d . . .
C23 C 0.21852(6) 0.4165(2) 1.2416(5) 0.0523(9) Uani 1 1 d . . .
C24 C 0.23068(7) 0.3722(3) 1.3219(6) 0.0589(10) Uani 1 1 d . . .
H24 H 0.2268 0.3250 1.3275 0.071 Uiso 1 1 calc R . .
C25 C 0.24914(7) 0.3985(3) 1.3968(5) 0.0609(11) Uani 1 1 d . . .
C26 C 0.25502(7) 0.4655(3) 1.3886(6) 0.0672(12) Uani 1 1 d . . .
H26 H 0.2677 0.4819 1.4373 0.081 Uiso 1 1 calc R . .
C27 C 0.24256(8) 0.5091(3) 1.3097(6) 0.0700(13) Uani 1 1 d . . .
H27 H 0.2465 0.5561 1.3044 0.084 Uiso 1 1 calc R . .
C28 C 0.22424(7) 0.4857(2) 1.2373(5) 0.0611(11) Uani 1 1 d . . .
H28 H 0.2155 0.5168 1.1844 0.073 Uiso 1 1 calc R . .
C29 C 0.17796(6) 0.4090(2) 1.2067(5) 0.0511(9) Uani 1 1 d . . .
C30 C 0.17314(7) 0.4439(3) 1.3311(5) 0.0608(11) Uani 1 1 d . . .
H30 H 0.1843 0.4583 1.3944 0.073 Uiso 1 1 calc R . .
C31 C 0.15105(8) 0.4553(3) 1.3535(5) 0.0621(11) Uani 1 1 d . . .
H31 H 0.1457 0.4781 1.4343 0.075 Uiso 1 1 calc R . .
C32 C 0.13680(7) 0.4310(2) 1.2489(5) 0.0504(9) Uani 1 1 d . . .
C33 C 0.11373(7) 0.4355(2) 1.2577(5) 0.0535(9) Uani 1 1 d . . .
H33 H 0.1090 0.4571 1.3413 0.064 Uiso 1 1 calc R . .
C34 C 0.09596(6) 0.4163(2) 1.1746(5) 0.0521(9) Uani 1 1 d . . .
H34 H 0.0821 0.4223 1.2206 0.062 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 0.0368(4) 0.0591(5) 0.0443(5) -0.0034(4) -0.0015(3) 0.0022(3)
S2 0.0359(4) 0.0573(5) 0.0489(5) -0.0034(4) -0.0029(3) 0.0018(3)
S3 0.0405(4) 0.0598(5) 0.0458(5) -0.0069(4) -0.0033(4) 0.0031(4)
S4 0.0396(4) 0.0676(6) 0.0446(5) -0.0063(4) -0.0029(4) 0.0027(4)
Cl1 0.0624(7) 0.1088(10) 0.0947(11) 0.0262(9) -0.0300(7) -0.0010(7)
Cl2 0.0546(6) 0.0986(9) 0.1013(11) 0.0351(8) -0.0167(6) 0.0079(6)
C1 0.0414(18) 0.052(2) 0.049(2) 0.0067(17) 0.0050(16) 0.0029(15)
C2 0.0388(19) 0.066(2) 0.062(3) 0.010(2) 0.0058(17) 0.0032(17)
C3 0.0379(18) 0.069(2) 0.058(3) 0.007(2) -0.0051(17) -0.0058(17)
C4 0.0399(17) 0.0445(18) 0.052(2) 0.0041(16) -0.0057(15) -0.0010(14)
C5 0.0425(17) 0.0427(16) 0.049(2) 0.0029(15) -0.0053(16) 0.0002(13)
C6 0.0456(18) 0.0467(19) 0.049(2) 0.0016(16) -0.0070(17) -0.0059(14)
C7 0.0417(18) 0.052(2) 0.057(2) 0.0077(18) -0.0081(17) -0.0015(15)
C8 0.0412(18) 0.067(2) 0.053(2) 0.012(2) -0.0047(17) -0.0032(16)
C9 0.051(2) 0.087(3) 0.059(3) 0.003(2) -0.014(2) -0.016(2)
C10 0.078(3) 0.063(3) 0.071(3) -0.006(2) -0.016(3) -0.021(2)
C11 0.064(2) 0.045(2) 0.071(3) 0.002(2) -0.009(2) -0.0065(17)
C12 0.0457(18) 0.0442(18) 0.051(2) 0.0027(16) -0.0085(16) 0.0003(14)
C13 0.059(2) 0.055(2) 0.050(2) -0.0021(18) -0.0114(19) 0.0009(17)
C14 0.066(2) 0.058(2) 0.043(2) -0.0075(19) 0.0000(19) 0.0043(18)
C15 0.054(2) 0.0478(19) 0.049(2) -0.0034(17) 0.0015(17) 0.0048(15)
C16 0.055(2) 0.056(2) 0.056(3) -0.0109(19) 0.0095(18) 0.0044(17)
C17 0.0440(18) 0.060(2) 0.062(3) -0.008(2) 0.0066(18) 0.0063(16)
C18 0.0429(18) 0.0437(18) 0.061(3) -0.0024(17) 0.0017(17) 0.0049(14)
C19 0.0391(19) 0.060(2) 0.071(3) -0.002(2) 0.0065(19) 0.0049(15)
C20 0.0365(18) 0.066(2) 0.067(3) 0.005(2) -0.0071(18) 0.0007(16)
C21 0.0395(17) 0.053(2) 0.053(2) 0.0034(17) -0.0057(16) -0.0021(15)
C22 0.0457(19) 0.056(2) 0.051(2) 0.0020(18) -0.0093(17) -0.0067(15)
C23 0.0448(19) 0.064(2) 0.048(2) 0.0003(18) -0.0052(17) -0.0044(17)
C24 0.048(2) 0.068(3) 0.061(3) 0.006(2) -0.0088(19) -0.0056(18)
C25 0.0426(18) 0.083(3) 0.057(3) 0.005(2) -0.0049(19) -0.0047(19)
C26 0.052(2) 0.088(3) 0.062(3) -0.007(3) -0.008(2) -0.010(2)
C27 0.066(3) 0.069(3) 0.075(3) -0.006(3) -0.009(2) -0.015(2)
C28 0.057(2) 0.062(2) 0.065(3) 0.003(2) -0.009(2) -0.0064(19)
C29 0.0440(19) 0.059(2) 0.051(2) 0.0051(19) -0.0082(17) -0.0049(16)
C30 0.057(2) 0.073(3) 0.052(3) -0.007(2) -0.0046(19) -0.0119(19)
C31 0.064(2) 0.073(3) 0.050(3) -0.017(2) 0.0034(19) -0.004(2)
C32 0.056(2) 0.052(2) 0.044(2) -0.0017(17) 0.0014(17) 0.0006(16)
C33 0.056(2) 0.059(2) 0.045(2) -0.0010(18) 0.0091(18) 0.0060(17)
C34 0.0438(18) 0.066(2) 0.047(2) 0.0042(19) 0.0074(16) 0.0099(16)

_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 1.736(4) . ?
S1 C4 1.747(4) . ?
S2 C18 1.744(4) . ?
S2 C21 1.747(4) . ?
S3 C15 1.741(4) . ?
S3 C12 1.747(4) . ?
S4 C32 1.748(4) . ?
S4 C29 1.753(4) . ?
Cl1 C25 1.734(5) . ?
Cl2 C8 1.741(4) . ?
C1 C34 1.389(7) . ?
C1 C2 1.412(6) . ?
C2 C3 1.356(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(6) . ?
C5 C12 1.410(5) . ?
C5 C6 1.498(5) . ?
C6 C7 1.387(6) . ?
C6 C11 1.400(6) . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(7) . ?
C9 C10 1.390(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.401(7) . ?
C13 C14 1.363(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(5) . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(6) . ?
C19 C20 1.355(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.419(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(7) . ?
C22 C29 1.405(6) . ?
C22 C23 1.510(5) . ?
C23 C24 1.371(6) . ?
C23 C28 1.395(6) . ?
C24 C25 1.421(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.358(7) . ?
C26 C27 1.364(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.405(7) . ?
C30 C31 1.368(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(6) . ?
C33 C34 1.388(6) . ?
C33 H33 0.9500 . ?
C34 H34 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(19) . . ?
C18 S2 C21 93.2(2) . . ?
C15 S3 C12 93.3(2) . . ?
C32 S4 C29 93.6(2) . . ?
C34 C1 C2 122.8(4) . . ?
C34 C1 S1 128.5(3) . . ?
C2 C1 S1 108.6(3) . . ?
C3 C2 C1 114.9(4) . . ?
C3 C2 H2 122.5 . . ?
C1 C2 H2 122.5 . . ?
C2 C3 C4 114.3(4) . . ?
C2 C3 H3 122.8 . . ?
C4 C3 H3 122.8 . . ?
C5 C4 C3 126.5(4) . . ?
C5 C4 S1 124.4(3) . . ?
C3 C4 S1 109.1(3) . . ?
C4 C5 C12 127.7(4) . . ?
C4 C5 C6 115.7(3) . . ?
C12 C5 C6 116.6(4) . . ?
C7 C6 C11 118.6(4) . . ?
C7 C6 C5 120.9(3) . . ?
C11 C6 C5 120.5(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 Cl2 119.1(3) . . ?
C7 C8 Cl2 118.9(3) . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
C13 C12 C5 126.7(4) . . ?
C13 C12 S3 108.8(3) . . ?
C5 C12 S3 124.5(3) . . ?
C14 C13 C12 114.1(4) . . ?
C14 C13 H13 122.9 . . ?
C12 C13 H13 122.9 . . ?
C13 C14 C15 115.4(4) . . ?
C13 C14 H14 122.3 . . ?
C15 C14 H14 122.3 . . ?
C16 C15 C14 123.2(4) . . ?
C16 C15 S3 128.5(4) . . ?
C14 C15 S3 108.3(3) . . ?
C17 C16 C15 136.8(4) . . ?
C17 C16 H16 111.6 . . ?
C15 C16 H16 111.6 . . ?
C16 C17 C18 136.4(4) . . ?
C16 C17 H17 111.8 . . ?
C18 C17 H17 111.8 . . ?
C19 C18 C17 122.8(4) . . ?
C19 C18 S2 108.7(3) . . ?
C17 C18 S2 128.4(3) . . ?
C20 C19 C18 115.1(4) . . ?
C20 C19 H19 122.4 . . ?
C18 C19 H19 122.4 . . ?
C19 C20 C21 114.3(4) . . ?
C19 C20 H20 122.8 . . ?
C21 C20 H20 122.8 . . ?
C22 C21 C20 126.6(4) . . ?
C22 C21 S2 124.7(3) . . ?
C20 C21 S2 108.5(3) . . ?
C21 C22 C29 127.8(4) . . ?
C21 C22 C23 116.0(4) . . ?
C29 C22 C23 116.0(4) . . ?
C24 C23 C28 119.7(4) . . ?
C24 C23 C22 121.4(4) . . ?
C28 C23 C22 118.9(4) . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 Cl1 120.0(4) . . ?
C24 C25 Cl1 118.5(4) . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.9(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C22 C29 C30 126.7(4) . . ?
C22 C29 S4 124.8(4) . . ?
C30 C29 S4 108.4(3) . . ?
C31 C30 C29 114.5(4) . . ?
C31 C30 H30 122.8 . . ?
C29 C30 H30 122.8 . . ?
C30 C31 C32 115.4(4) . . ?
C30 C31 H31 122.3 . . ?
C32 C31 H31 122.3 . . ?
C33 C32 C31 123.0(4) . . ?
C33 C32 S4 128.7(3) . . ?
C31 C32 S4 108.1(3) . . ?
C34 C33 C32 135.8(4) . . ?
C34 C33 H33 112.1 . . ?
C32 C33 H33 112.1 . . ?
C33 C34 C1 135.8(4) . . ?
C33 C34 H34 112.1 . . ?
C1 C34 H34 112.1 . . ?

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 S1 C1 C34 -176.7(4) . . . . ?
C4 S1 C1 C2 -0.2(3) . . . . ?
C34 C1 C2 C3 176.9(4) . . . . ?
S1 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C2 C3 C4 S1 -0.1(5) . . . . ?
C1 S1 C4 C5 -179.3(3) . . . . ?
C1 S1 C4 C3 0.1(3) . . . . ?
C3 C4 C5 C12 -173.0(4) . . . . ?
S1 C4 C5 C12 6.3(6) . . . . ?
C3 C4 C5 C6 7.0(6) . . . . ?
S1 C4 C5 C6 -173.8(3) . . . . ?
C4 C5 C6 C7 69.9(5) . . . . ?
C12 C5 C6 C7 -110.1(5) . . . . ?
C4 C5 C6 C11 -110.1(5) . . . . ?
C12 C5 C6 C11 69.9(5) . . . . ?
C11 C6 C7 C8 0.0(7) . . . . ?
C5 C6 C7 C8 180.0(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C6 C7 C8 Cl2 -178.5(4) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
Cl2 C8 C9 C10 178.6(4) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C10 C11 C6 0.7(9) . . . . ?
C7 C6 C11 C10 -0.6(8) . . . . ?
C5 C6 C11 C10 179.4(5) . . . . ?
C4 C5 C12 C13 -178.1(4) . . . . ?
C6 C5 C12 C13 1.9(6) . . . . ?
C4 C5 C12 S3 2.7(6) . . . . ?
C6 C5 C12 S3 -177.2(3) . . . . ?
C15 S3 C12 C13 -1.3(3) . . . . ?
C15 S3 C12 C5 178.1(3) . . . . ?
C5 C12 C13 C14 -178.0(4) . . . . ?
S3 C12 C13 C14 1.3(5) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 C16 -179.5(4) . . . . ?
C13 C14 C15 S3 -0.3(5) . . . . ?
C12 S3 C15 C16 -179.9(4) . . . . ?
C12 S3 C15 C14 0.9(3) . . . . ?
C14 C15 C16 C17 179.3(5) . . . . ?
S3 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 -0.1(10) . . . . ?
C16 C17 C18 C19 -173.0(5) . . . . ?
C16 C17 C18 S2 3.0(8) . . . . ?
C21 S2 C18 C19 4.1(3) . . . . ?
C21 S2 C18 C17 -172.3(4) . . . . ?
C17 C18 C19 C20 173.2(4) . . . . ?
S2 C18 C19 C20 -3.4(5) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C22 -173.1(4) . . . . ?
C19 C20 C21 S2 2.5(5) . . . . ?
C18 S2 C21 C22 171.9(4) . . . . ?
C18 S2 C21 C20 -3.8(3) . . . . ?
C20 C21 C22 C29 175.4(4) . . . . ?
S2 C21 C22 C29 0.5(6) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
S2 C21 C22 C23 -174.4(3) . . . . ?
C21 C22 C23 C24 -78.5(6) . . . . ?
C29 C22 C23 C24 105.9(5) . . . . ?
C21 C22 C23 C28 100.8(5) . . . . ?
C29 C22 C23 C28 -74.7(6) . . . . ?
C28 C23 C24 C25 -1.2(7) . . . . ?
C22 C23 C24 C25 178.2(4) . . . . ?
C23 C24 C25 C26 -0.9(8) . . . . ?
C23 C24 C25 Cl1 -179.9(4) . . . . ?
C24 C25 C26 C27 1.8(8) . . . . ?
Cl1 C25 C26 C27 -179.2(4) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C26 C27 C28 C23 -1.4(8) . . . . ?
C24 C23 C28 C27 2.3(8) . . . . ?
C22 C23 C28 C27 -177.0(5) . . . . ?
C21 C22 C29 C30 -177.7(4) . . . . ?
C23 C22 C29 C30 -2.8(7) . . . . ?
C21 C22 C29 S4 0.7(6) . . . . ?
C23 C22 C29 S4 175.6(3) . . . . ?
C32 S4 C29 C22 -178.0(4) . . . . ?
C32 S4 C29 C30 0.7(4) . . . . ?
C22 C29 C30 C31 178.4(4) . . . . ?
S4 C29 C30 C31 -0.2(5) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C33 177.0(4) . . . . ?
C30 C31 C32 S4 0.9(6) . . . . ?
C29 S4 C32 C33 -176.7(4) . . . . ?
C29 S4 C32 C31 -0.9(4) . . . . ?
C31 C32 C33 C34 -179.4(5) . . . . ?
S4 C32 C33 C34 -4.2(8) . . . . ?
C32 C33 C34 C1 -7.9(10) . . . . ?
C2 C1 C34 C33 -177.8(5) . . . . ?
S1 C1 C34 C33 -1.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        72.40
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.065