# Electronic Supplementary Material (ESI) for ChemComm.
# 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H22 Cl2 S8'
_chemical_formula_weight         745.89

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'
Cl Cl 0.1484 0.1585 '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                   8.1706(16)
_cell_length_b                   17.012(3)
_cell_length_c                   23.309(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.90(3)
_cell_angle_gamma                90.00
_cell_volume                     3238.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8849
_cell_measurement_theta_min      1.4822
_cell_measurement_theta_max      27.4849

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6645
_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       'ω scans at fixed χ = 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            21672
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7371
_reflns_number_gt                6221
_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    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_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, 2008)'

_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)+(0.0328P)²+6.7853P] 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_number_reflns         7371
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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
Cl1 Cl 0.5866(2) 0.83383(9) 0.29273(9) 0.0822(5) Uani 1 1 d . . .
Cl2 Cl 0.5902(3) 0.66913(11) 0.26623(10) 0.1010(7) Uani 1 1 d . . .
S1 S 0.16219(14) 0.89349(7) 0.66753(5) 0.0364(3) Uani 1 1 d . . .
S2 S 0.42129(13) 0.98827(7) 0.57075(5) 0.0376(3) Uani 1 1 d . . .
S3 S 0.17831(11) 0.93491(6) 0.48316(4) 0.0262(2) Uani 1 1 d . . .
S4 S -0.04258(12) 0.86029(6) 0.56352(4) 0.0264(2) Uani 1 1 d . . .
S5 S -0.04923(11) 0.53201(6) 0.41691(4) 0.0238(2) Uani 1 1 d . . .
S6 S 0.17288(12) 0.59961(6) 0.33375(4) 0.0266(2) Uani 1 1 d . . .
S7 S 0.40720(12) 0.46927(6) 0.33585(5) 0.0300(2) Uani 1 1 d . . .
S8 S 0.13261(12) 0.38097(6) 0.42853(4) 0.0299(2) Uani 1 1 d . . .
C1 C 0.3010(5) 0.9742(3) 0.68074(18) 0.0380(10) Uani 1 1 d . . .
H1A H 0.2438 1.0241 0.6711 0.046 Uiso 1 1 calc R . .
H1B H 0.3322 0.9756 0.7221 0.046 Uiso 1 1 calc R . .
C2 C 0.4543(5) 0.9690(3) 0.64660(19) 0.0390(11) Uani 1 1 d . . .
H2A H 0.5016 0.9158 0.6514 0.047 Uiso 1 1 calc R . .
H2B H 0.5353 1.0072 0.6624 0.047 Uiso 1 1 calc R . .
C3 C 0.2373(5) 0.9377(2) 0.55640(17) 0.0265(8) Uani 1 1 d . . .
C4 C 0.1390(5) 0.9023(2) 0.59274(17) 0.0273(8) Uani 1 1 d . . .
C5 C 0.0122(4) 0.8697(2) 0.49104(16) 0.0234(8) Uani 1 1 d . . .
C6 C -0.0608(4) 0.8292(2) 0.44727(16) 0.0204(7) Uani 1 1 d . . .
C7 C -0.1977(4) 0.7744(2) 0.45556(16) 0.0219(8) Uani 1 1 d . . .
C8 C -0.3264(4) 0.7921(2) 0.49034(16) 0.0243(8) Uani 1 1 d . . .
H8 H -0.3270 0.8409 0.5101 0.029 Uiso 1 1 calc R . .
C9 C -0.4577(4) 0.7386(2) 0.49717(16) 0.0247(8) Uani 1 1 d . . .
C10 C -0.5928(5) 0.7562(2) 0.53178(18) 0.0295(9) Uani 1 1 d . . .
H10 H -0.5943 0.8044 0.5523 0.035 Uiso 1 1 calc R . .
C11 C -0.7205(5) 0.7050(3) 0.53617(18) 0.0318(9) Uani 1 1 d . . .
H11 H -0.8114 0.7182 0.5586 0.038 Uiso 1 1 calc R . .
C12 C -0.7167(5) 0.6320(3) 0.50707(18) 0.0317(9) Uani 1 1 d . . .
H12 H -0.8045 0.5960 0.5108 0.038 Uiso 1 1 calc R . .
C13 C -0.5881(5) 0.6128(2) 0.47369(17) 0.0280(9) Uani 1 1 d . . .
H13 H -0.5871 0.5635 0.4546 0.034 Uiso 1 1 calc R . .
C14 C -0.4566(4) 0.6657(2) 0.46727(16) 0.0241(8) Uani 1 1 d . . .
C15 C -0.3258(4) 0.6498(2) 0.43105(16) 0.0244(8) Uani 1 1 d . . .
H15 H -0.3257 0.6017 0.4103 0.029 Uiso 1 1 calc R . .
C16 C -0.1984(4) 0.7016(2) 0.42471(15) 0.0224(8) Uani 1 1 d . . .
C17 C -0.0629(4) 0.6885(2) 0.38559(15) 0.0211(7) Uani 1 1 d . . .
C18 C -0.0058(4) 0.7599(2) 0.35614(16) 0.0224(8) Uani 1 1 d . . .
C19 C 0.0407(4) 0.7600(2) 0.29964(16) 0.0244(8) Uani 1 1 d . . .
H19 H 0.0362 0.7124 0.2784 0.029 Uiso 1 1 calc R . .
C20 C 0.0952(4) 0.8296(2) 0.27258(16) 0.0232(8) Uani 1 1 d . . .
C21 C 0.1439(4) 0.8301(2) 0.21496(16) 0.0268(8) Uani 1 1 d . . .
H21 H 0.1420 0.7826 0.1936 0.032 Uiso 1 1 calc R . .
C22 C 0.1937(5) 0.8980(2) 0.18972(17) 0.0290(9) Uani 1 1 d . . .
H22 H 0.2257 0.8976 0.1509 0.035 Uiso 1 1 calc R . .
C23 C 0.1976(5) 0.9691(2) 0.22133(18) 0.0306(9) Uani 1 1 d . . .
H23 H 0.2325 1.0162 0.2036 0.037 Uiso 1 1 calc R . .
C24 C 0.1518(5) 0.9704(2) 0.27689(17) 0.0281(9) Uani 1 1 d . . .
H24 H 0.1545 1.0185 0.2975 0.034 Uiso 1 1 calc R . .
C25 C 0.0998(4) 0.9005(2) 0.30443(16) 0.0239(8) Uani 1 1 d . . .
C26 C 0.0481(4) 0.9000(2) 0.36161(16) 0.0235(8) Uani 1 1 d . . .
H26 H 0.0491 0.9479 0.3826 0.028 Uiso 1 1 calc R . .
C27 C -0.0038(4) 0.8322(2) 0.38799(16) 0.0228(8) Uani 1 1 d . . .
C28 C 0.0087(4) 0.6171(2) 0.37901(15) 0.0219(8) Uani 1 1 d . . .
C29 C 0.1225(4) 0.4756(2) 0.39928(16) 0.0248(8) Uani 1 1 d . . .
C30 C 0.2255(4) 0.5071(2) 0.36200(16) 0.0234(8) Uani 1 1 d . . .
C31 C 0.4095(5) 0.3696(2) 0.3645(2) 0.0345(10) Uani 1 1 d . . .
H31A H 0.4716 0.3355 0.3385 0.041 Uiso 1 1 calc R . .
H31B H 0.4683 0.3698 0.4023 0.041 Uiso 1 1 calc R . .
C32 C 0.2423(5) 0.3348(2) 0.37143(19) 0.0311(9) Uani 1 1 d . . .
H32B H 0.2536 0.2779 0.3797 0.037 Uiso 1 1 calc R . .
H32A H 0.1779 0.3405 0.3349 0.037 Uiso 1 1 calc R . .
C33 C 0.5034(7) 0.7431(3) 0.3061(3) 0.0610(16) Uani 1 1 d . . .
H33A H 0.3842 0.7448 0.2972 0.073 Uiso 1 1 calc R . .
H33B H 0.5192 0.7308 0.3475 0.073 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
Cl1 C33 1.720(5) . ?
Cl2 C33 1.730(6) . ?
S1 C4 1.754(4) . ?
S1 C1 1.801(5) . ?
S2 C3 1.755(4) . ?
S2 C2 1.810(4) . ?
S3 C3 1.759(4) . ?
S3 C5 1.767(4) . ?
S4 C4 1.763(4) . ?
S4 C5 1.769(4) . ?
S5 C29 1.760(4) . ?
S5 C28 1.768(4) . ?
S6 C30 1.754(4) . ?
S6 C28 1.759(4) . ?
S7 C30 1.746(4) . ?
S7 C31 1.822(4) . ?
S8 C29 1.749(4) . ?
S8 C32 1.809(4) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.331(5) . ?
C5 C6 1.353(5) . ?
C6 C27 1.473(5) . ?
C6 C7 1.474(5) . ?
C7 C8 1.381(5) . ?
C7 C16 1.433(5) . ?
C8 C9 1.420(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(5) . ?
C9 C14 1.424(5) . ?
C10 C11 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.415(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.368(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(5) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.474(5) . ?
C17 C28 1.360(5) . ?
C17 C18 1.478(5) . ?
C18 C19 1.383(5) . ?
C18 C27 1.437(5) . ?
C19 C20 1.420(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.413(5) . ?
C20 C25 1.415(5) . ?
C21 C22 1.365(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.360(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(5) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C29 C30 1.342(5) . ?
C31 C32 1.502(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
C4 S1 C1 98.7(2) . . ?
C3 S2 C2 101.3(2) . . ?
C3 S3 C5 95.88(18) . . ?
C4 S4 C5 95.50(18) . . ?
C29 S5 C28 95.80(18) . . ?
C30 S6 C28 96.23(18) . . ?
C30 S7 C31 102.36(18) . . ?
C29 S8 C32 97.54(19) . . ?
C2 C1 S1 113.2(3) . . ?
C2 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 113.9(3) . . ?
C1 C2 H2A 108.8 . . ?
S2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
S2 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 S2 129.2(3) . . ?
C4 C3 S3 117.0(3) . . ?
S2 C3 S3 113.8(2) . . ?
C3 C4 S1 128.6(3) . . ?
C3 C4 S4 117.1(3) . . ?
S1 C4 S4 114.3(2) . . ?
C6 C5 S3 124.2(3) . . ?
C6 C5 S4 123.7(3) . . ?
S3 C5 S4 112.1(2) . . ?
C5 C6 C27 123.0(3) . . ?
C5 C6 C7 122.7(3) . . ?
C27 C6 C7 114.2(3) . . ?
C8 C7 C16 119.5(3) . . ?
C8 C7 C6 122.4(3) . . ?
C16 C7 C6 118.1(3) . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 122.3(4) . . ?
C8 C9 C14 119.1(3) . . ?
C10 C9 C14 118.6(3) . . ?
C11 C10 C9 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 122.4(4) . . ?
C15 C14 C9 118.5(3) . . ?
C13 C14 C9 119.1(3) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C7 119.4(3) . . ?
C15 C16 C17 123.8(3) . . ?
C7 C16 C17 116.8(3) . . ?
C28 C17 C16 122.6(3) . . ?
C28 C17 C18 122.6(3) . . ?
C16 C17 C18 114.7(3) . . ?
C19 C18 C27 119.5(3) . . ?
C19 C18 C17 123.0(3) . . ?
C27 C18 C17 117.5(3) . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C25 119.4(3) . . ?
C21 C20 C19 121.9(4) . . ?
C25 C20 C19 118.7(3) . . ?
C22 C21 C20 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C20 119.1(3) . . ?
C26 C25 C24 122.3(4) . . ?
C20 C25 C24 118.6(3) . . ?
C27 C26 C25 122.1(4) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C18 118.9(3) . . ?
C26 C27 C6 123.9(3) . . ?
C18 C27 C6 117.2(3) . . ?
C17 C28 S6 123.9(3) . . ?
C17 C28 S5 123.5(3) . . ?
S6 C28 S5 112.6(2) . . ?
C30 C29 S8 126.7(3) . . ?
C30 C29 S5 117.1(3) . . ?
S8 C29 S5 116.0(2) . . ?
C29 C30 S7 129.6(3) . . ?
C29 C30 S6 116.8(3) . . ?
S7 C30 S6 113.6(2) . . ?
C32 C31 S7 114.1(3) . . ?
C32 C31 H31A 108.7 . . ?
S7 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
S7 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 S8 112.5(3) . . ?
C31 C32 H32B 109.1 . . ?
S8 C32 H32B 109.1 . . ?
C31 C32 H32A 109.1 . . ?
S8 C32 H32A 109.1 . . ?
H32B C32 H32A 107.8 . . ?
Cl1 C33 Cl2 112.6(3) . . ?
Cl1 C33 H33A 109.1 . . ?
Cl2 C33 H33A 109.1 . . ?
Cl1 C33 H33B 109.1 . . ?
Cl2 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?

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 C2 -55.5(3) . . . . ?
S1 C1 C2 S2 71.9(4) . . . . ?
C3 S2 C2 C1 -41.5(4) . . . . ?
C2 S2 C3 C4 6.7(4) . . . . ?
C2 S2 C3 S3 -173.4(2) . . . . ?
C5 S3 C3 C4 -7.4(4) . . . . ?
C5 S3 C3 S2 172.7(2) . . . . ?
S2 C3 C4 S1 -0.7(6) . . . . ?
S3 C3 C4 S1 179.4(2) . . . . ?
S2 C3 C4 S4 177.3(2) . . . . ?
S3 C3 C4 S4 -2.5(5) . . . . ?
C1 S1 C4 C3 21.0(4) . . . . ?
C1 S1 C4 S4 -157.1(2) . . . . ?
C5 S4 C4 C3 11.1(4) . . . . ?
C5 S4 C4 S1 -170.6(2) . . . . ?
C3 S3 C5 C6 -163.2(3) . . . . ?
C3 S3 C5 S4 14.4(2) . . . . ?
C4 S4 C5 C6 162.2(3) . . . . ?
C4 S4 C5 S3 -15.3(2) . . . . ?
S3 C5 C6 C27 3.1(5) . . . . ?
S4 C5 C6 C27 -174.2(3) . . . . ?
S3 C5 C6 C7 179.1(3) . . . . ?
S4 C5 C6 C7 1.8(5) . . . . ?
C5 C6 C7 C8 43.3(5) . . . . ?
C27 C6 C7 C8 -140.4(4) . . . . ?
C5 C6 C7 C16 -138.8(4) . . . . ?
C27 C6 C7 C16 37.5(5) . . . . ?
C16 C7 C8 C9 1.4(5) . . . . ?
C6 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 C10 -178.7(4) . . . . ?
C7 C8 C9 C14 -0.3(5) . . . . ?
C8 C9 C10 C11 177.7(4) . . . . ?
C14 C9 C10 C11 -0.7(6) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 -176.8(4) . . . . ?
C12 C13 C14 C9 1.5(6) . . . . ?
C8 C9 C14 C15 -1.1(5) . . . . ?
C10 C9 C14 C15 177.4(3) . . . . ?
C8 C9 C14 C13 -179.4(3) . . . . ?
C10 C9 C14 C13 -0.9(5) . . . . ?
C13 C14 C15 C16 179.7(4) . . . . ?
C9 C14 C15 C16 1.4(6) . . . . ?
C14 C15 C16 C7 -0.3(6) . . . . ?
C14 C15 C16 C17 -177.5(3) . . . . ?
C8 C7 C16 C15 -1.1(5) . . . . ?
C6 C7 C16 C15 -179.1(3) . . . . ?
C8 C7 C16 C17 176.3(3) . . . . ?
C6 C7 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C28 -40.7(5) . . . . ?
C7 C16 C17 C28 142.0(4) . . . . ?
C15 C16 C17 C18 142.0(4) . . . . ?
C7 C16 C17 C18 -35.3(4) . . . . ?
C28 C17 C18 C19 41.1(5) . . . . ?
C16 C17 C18 C19 -141.6(4) . . . . ?
C28 C17 C18 C27 -140.6(4) . . . . ?
C16 C17 C18 C27 36.7(4) . . . . ?
C27 C18 C19 C20 1.8(5) . . . . ?
C17 C18 C19 C20 -180.0(3) . . . . ?
C18 C19 C20 C21 179.6(3) . . . . ?
C18 C19 C20 C25 -0.7(5) . . . . ?
C25 C20 C21 C22 -0.6(5) . . . . ?
C19 C20 C21 C22 179.1(3) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C21 C20 C25 C26 178.8(3) . . . . ?
C19 C20 C25 C26 -0.9(5) . . . . ?
C21 C20 C25 C24 0.8(5) . . . . ?
C19 C20 C25 C24 -178.9(3) . . . . ?
C23 C24 C25 C26 -178.6(4) . . . . ?
C23 C24 C25 C20 -0.7(5) . . . . ?
C20 C25 C26 C27 1.4(5) . . . . ?
C24 C25 C26 C27 179.3(3) . . . . ?
C25 C26 C27 C18 -0.2(5) . . . . ?
C25 C26 C27 C6 -179.2(3) . . . . ?
C19 C18 C27 C26 -1.4(5) . . . . ?
C17 C18 C27 C26 -179.7(3) . . . . ?
C19 C18 C27 C6 177.6(3) . . . . ?
C17 C18 C27 C6 -0.7(5) . . . . ?
C5 C6 C27 C26 -40.7(5) . . . . ?
C7 C6 C27 C26 142.9(4) . . . . ?
C5 C6 C27 C18 140.3(4) . . . . ?
C7 C6 C27 C18 -36.0(4) . . . . ?
C16 C17 C28 S6 -178.8(3) . . . . ?
C18 C17 C28 S6 -1.8(5) . . . . ?
C16 C17 C28 S5 -0.9(5) . . . . ?
C18 C17 C28 S5 176.1(3) . . . . ?
C30 S6 C28 C17 165.9(3) . . . . ?
C30 S6 C28 S5 -12.2(2) . . . . ?
C29 S5 C28 C17 -166.7(3) . . . . ?
C29 S5 C28 S6 11.4(2) . . . . ?
C32 S8 C29 C30 -25.3(4) . . . . ?
C32 S8 C29 S5 149.8(2) . . . . ?
C28 S5 C29 C30 -5.9(3) . . . . ?
C28 S5 C29 S8 178.5(2) . . . . ?
S8 C29 C30 S7 -6.0(6) . . . . ?
S5 C29 C30 S7 179.0(2) . . . . ?
S8 C29 C30 S6 173.2(2) . . . . ?
S5 C29 C30 S6 -1.9(4) . . . . ?
C31 S7 C30 C29 7.3(4) . . . . ?
C31 S7 C30 S6 -171.9(2) . . . . ?
C28 S6 C30 C29 8.7(3) . . . . ?
C28 S6 C30 S7 -172.0(2) . . . . ?
C30 S7 C31 C32 30.8(4) . . . . ?
S7 C31 C32 S8 -69.8(4) . . . . ?
C29 S8 C32 C31 62.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.975
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.092
_database_code_depnum_ccdc_archive 'CCDC 978211'
#######################################################################
#
#                 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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H20 S8'
_chemical_formula_weight         1381.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   15.613(3)
_cell_length_b                   16.742(3)
_cell_length_c                   21.236(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5551.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17483
_cell_measurement_theta_min      1.2163
_cell_measurement_theta_max      27.4847

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       'ω scans at fixed χ = 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            21759
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6566
_reflns_number_gt                6271
_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    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_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, 2008)'

_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)+(0.1010P)²+19.5111P] 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_number_reflns         6566
_refine_ls_number_parameters     721
_refine_ls_number_restraints     1098
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0953
_refine_ls_wR_factor_ref         0.2442
_refine_ls_wR_factor_gt          0.2419
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_restrained_S_all      1.097
_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 0.90411(6) 0.43729(6) 0.56829(5) 0.0291(2) Uani 1 1 d U . .
S2 S 0.82386(7) 0.44552(6) 0.69383(5) 0.0321(3) Uani 1 1 d U . .
S3 S 1.04869(8) 0.54508(7) 0.60198(7) 0.0453(3) Uani 1 1 d U . .
S4 S 0.95423(9) 0.54941(8) 0.75067(6) 0.0505(4) Uani 1 1 d U . .
C1 C 0.6342(7) 0.9546(5) 0.4718(7) 0.0378(18) Uani 0.50 1 d PU A -1
C2 C 0.6122(7) 0.9229(6) 0.4154(6) 0.0404(19) Uani 0.50 1 d PU A -1
C3 C 0.6796(8) 0.8869(7) 0.3748(5) 0.037(2) Uani 0.50 1 d PU A -1
C4 C 0.7641(8) 0.8830(6) 0.3941(5) 0.0376(18) Uani 0.50 1 d PU A -1
C5 C 0.7884(7) 0.9177(6) 0.4556(5) 0.0353(17) Uani 0.50 1 d PU A -1
C6 C 0.7264(7) 0.9524(6) 0.4919(6) 0.029(2) Uani 0.50 1 d PU A -1
C7 C 0.5792(8) 0.9422(7) 0.5264(6) 0.033(2) Uani 0.50 1 d PU A -1
C8 C 0.5058(7) 0.8965(7) 0.5242(6) 0.0350(19) Uani 0.50 1 d PU A -1
C9 C 0.8519(6) 0.8680(6) 0.4844(5) 0.0313(18) Uani 0.50 1 d PU A -1
C10 C 0.8477(13) 0.8565(13) 0.5516(7) 0.030(3) Uani 0.50 1 d PU A -1
C11 C 0.7843(10) 0.8930(8) 0.5874(8) 0.030(2) Uani 0.50 1 d PU A -1
C12 C 0.7252(7) 0.9403(5) 0.5566(6) 0.0281(16) Uani 0.50 1 d PU A -1
C13 C 0.6374(5) 0.9353(4) 0.5782(4) 0.0315(15) Uani 0.50 1 d PU A -1
C14 C 0.6154(8) 0.8815(6) 0.6260(5) 0.0320(19) Uani 0.50 1 d PU A -1
C15 C 0.5379(8) 0.8339(7) 0.6225(7) 0.035(2) Uani 0.50 1 d PU A -1
C16 C 0.5559(4) 0.745(2) 0.6464(3) 0.034(2) Uani 0.50 1 d PU A -1
C17 C 0.6443(4) 0.746(3) 0.6675(3) 0.032(2) Uani 0.50 1 d PU A -1
C18 C 0.6803(10) 0.8314(8) 0.6550(9) 0.030(2) Uani 0.50 1 d PU A -1
C19 C 0.7638(8) 0.8356(7) 0.6355(6) 0.033(2) Uani 0.50 1 d PU A -1
C20 C 0.8155(5) 0.7633(6) 0.6271(3) 0.030(2) Uani 0.50 1 d PU A -1
C21 C 0.8690(5) 0.7763(5) 0.5721(4) 0.0304(15) Uani 0.50 1 d PU A -1
C22 C 0.8861(4) 0.7156(5) 0.5302(4) 0.0302(14) Uani 0.50 1 d PU A -1
C23 C 0.8532(12) 0.6391(12) 0.5384(7) 0.027(2) Uani 0.50 1 d PU A -1
C24 C 0.7992(9) 0.6222(8) 0.5934(8) 0.027(2) Uani 0.50 1 d PU A -1
C25 C 0.7820(7) 0.6893(8) 0.6374(6) 0.034(2) Uani 0.50 1 d PU A -1
C26 C 0.6941(11) 0.6847(9) 0.6582(9) 0.032(3) Uani 0.50 1 d PU A -1
C27 C 0.6544(7) 0.6133(6) 0.6293(4) 0.0298(17) Uani 0.50 1 d PU A -1
C28 C 0.5710(7) 0.6148(5) 0.6094(4) 0.0324(16) Uani 0.50 1 d PU A -1
C29 C 0.5190(8) 0.6877(8) 0.6177(7) 0.037(2) Uani 0.50 1 d PU A -1
C30 C 0.7232(6) 0.5764(5) 0.5886(5) 0.0312(16) Uani 0.50 1 d PU A -1
C31 C 0.6991(6) 0.5449(5) 0.5315(6) 0.0283(16) Uani 0.50 1 d PU A -1
C32 C 0.7520(8) 0.5562(7) 0.4770(5) 0.027(2) Uani 0.50 1 d PU A -1
C33 C 0.8263(7) 0.6025(6) 0.4812(5) 0.0296(17) Uani 0.50 1 d PU A -1
C34 C 0.8479(6) 0.6583(6) 0.4333(5) 0.0360(18) Uani 0.50 1 d PU A -1
C35 C 0.8854(5) 0.7287(5) 0.4636(5) 0.0332(19) Uani 0.50 1 d PU A -1
C36 C 0.8687(6) 0.8030(8) 0.4408(5) 0.0372(18) Uani 0.50 1 d PU A -1
C37 C 0.8149(8) 0.8104(8) 0.3858(6) 0.037(2) Uani 0.50 1 d PU A -1
C38 C 0.7795(5) 0.7419(12) 0.3575(3) 0.036(2) Uani 0.50 1 d PU A -1
C39 C 0.7959(8) 0.6634(7) 0.3828(6) 0.035(2) Uani 0.50 1 d PU A -1
C40 C 0.7184(9) 0.6175(7) 0.3766(5) 0.0346(19) Uani 0.50 1 d PU A -1
C41 C 0.6957(6) 0.5634(4) 0.4257(4) 0.0313(15) Uani 0.50 1 d PU A -1
C42 C 0.6060(8) 0.5467(6) 0.5122(6) 0.030(2) Uani 0.50 1 d PU A -1
C43 C 0.6069(7) 0.5585(5) 0.4451(6) 0.0298(17) Uani 0.50 1 d PU A -1
C44 C 0.5480(9) 0.6060(8) 0.4152(8) 0.034(2) Uani 0.50 1 d PU A -1
C45 C 0.4841(12) 0.6410(11) 0.4497(6) 0.031(2) Uani 0.50 1 d PU A -1
C46 C 0.4805(7) 0.6311(6) 0.5178(6) 0.035(2) Uani 0.50 1 d PU A -1
C47 C 0.5450(8) 0.5811(6) 0.5478(5) 0.0344(17) Uani 0.50 1 d PU A -1
C48 C 0.4649(6) 0.6953(8) 0.5637(5) 0.0373(18) Uani 0.50 1 d PU A -1
C49 C 0.4472(5) 0.7705(5) 0.5399(5) 0.038(2) Uani 0.50 1 d PU A -1
C50 C 0.4852(6) 0.8409(6) 0.5718(5) 0.0389(19) Uani 0.50 1 d PU A -1
C51 C 0.4468(5) 0.7832(5) 0.4726(5) 0.0355(16) Uani 0.50 1 d PU A -1
C52 C 0.4636(5) 0.7230(5) 0.4303(5) 0.0375(17) Uani 0.50 1 d PU A -1
C53 C 0.4789(12) 0.8601(12) 0.4664(7) 0.034(3) Uani 0.50 1 d PU A -1
C54 C 0.5331(10) 0.8760(8) 0.4104(9) 0.040(3) Uani 0.50 1 d PU A -1
C55 C 0.5529(8) 0.8093(8) 0.3664(6) 0.044(2) Uani 0.50 1 d PU A -1
C56 C 0.5179(6) 0.7359(6) 0.3766(4) 0.041(2) Uani 0.50 1 d PU A -1
C57 C 0.5698(9) 0.6632(7) 0.3672(6) 0.040(2) Uani 0.50 1 d PU A -1
C58 C 0.6541(11) 0.6672(9) 0.3466(9) 0.038(3) Uani 0.50 1 d PU A -1
C59 C 0.6921(5) 0.755(2) 0.3365(3) 0.042(2) Uani 0.50 1 d PU A -1
C60 C 0.6412(12) 0.8156(10) 0.3452(10) 0.040(3) Uani 0.50 1 d PU A -1
C61 C 1.0418(4) 0.6112(4) 0.7189(3) 0.0595(14) Uani 1 1 d U . .
H61B H 1.0436 0.6618 0.7430 0.071 Uiso 1 1 calc R . .
H61A H 1.0965 0.5830 0.7267 0.071 Uiso 1 1 calc R . .
C62 C 1.0375(3) 0.6307(3) 0.6524(3) 0.0462(11) Uani 1 1 d U . .
H62B H 1.0833 0.6695 0.6424 0.055 Uiso 1 1 calc R . .
H62A H 0.9818 0.6568 0.6436 0.055 Uiso 1 1 calc R . .
C63 C 0.9571(3) 0.4931(2) 0.6277(2) 0.0361(9) Uani 1 1 d U . .
C64 C 0.9215(3) 0.4970(3) 0.6833(2) 0.0382(9) Uani 1 1 d U . .
C65 C 0.8274(2) 0.3969(2) 0.61969(18) 0.0269(7) Uani 1 1 d U . .
C66 C 0.4988(3) 0.2922(3) 0.8097(2) 0.0418(10) Uani 1 1 d U . .
H66 H 0.4602 0.3203 0.8362 0.050 Uiso 1 1 calc R . .
C67 C 0.5537(3) 0.3335(3) 0.77216(19) 0.0358(9) Uani 1 1 d U . .
H67 H 0.5525 0.3902 0.7722 0.043 Uiso 1 1 calc R . .
C68 C 0.6122(2) 0.2931(3) 0.73332(17) 0.0295(8) Uani 1 1 d U . .
C69 C 0.6671(2) 0.3335(2) 0.69137(18) 0.0286(8) Uani 1 1 d U . .
H69 H 0.6669 0.3902 0.6908 0.034 Uiso 1 1 calc R . .
C70 C 0.7211(2) 0.2931(2) 0.65121(17) 0.0256(7) Uani 1 1 d U . .
C71 C 0.7783(2) 0.3325(2) 0.60505(17) 0.0244(7) Uani 1 1 d U . .
C72 C 0.7793(2) 0.2927(2) 0.54374(17) 0.0248(7) Uani 1 1 d U . .
C73 C 0.7720(2) 0.3334(2) 0.48773(18) 0.0268(7) Uani 1 1 d U . .
H73 H 0.7750 0.3901 0.4878 0.032 Uiso 1 1 calc R . .
C74 C 0.7602(2) 0.2925(2) 0.42954(18) 0.0273(8) Uani 1 1 d U . .
C75 C 0.7418(3) 0.3336(3) 0.37294(19) 0.0339(9) Uani 1 1 d U . .
H75 H 0.7418 0.3903 0.3725 0.041 Uiso 1 1 calc R . .
C76 C 0.7240(3) 0.2924(3) 0.3190(2) 0.0409(10) Uani 1 1 d U . .
H76 H 0.7116 0.3206 0.2813 0.049 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 C65 1.756(4) . ?
S1 C63 1.775(4) . ?
S2 C64 1.766(5) . ?
S2 C65 1.773(4) . ?
S3 C63 1.761(5) . ?
S3 C62 1.799(5) . ?
S4 C64 1.755(5) . ?
S4 C61 1.843(6) . ?
C1 C2 1.355(16) . ?
C1 C7 1.457(15) . ?
C1 C6 1.503(16) . ?
C2 C54 1.468(17) . ?
C2 C3 1.487(17) . ?
C3 C4 1.384(14) . ?
C3 C60 1.477(18) . ?
C4 C37 1.462(15) . ?
C4 C5 1.480(15) . ?
C5 C6 1.367(15) . ?
C5 C9 1.433(14) . ?
C6 C12 1.388(16) . ?
C7 C8 1.379(17) . ?
C7 C13 1.432(15) . ?
C8 C50 1.412(15) . ?
C8 C53 1.43(2) . ?
C9 C10 1.441(17) . ?
C9 C36 1.452(15) . ?
C10 C11 1.39(3) . ?
C10 C21 1.45(2) . ?
C11 C12 1.380(18) . ?
C11 C19 1.439(18) . ?
C12 C13 1.449(12) . ?
C13 C14 1.399(14) . ?
C14 C15 1.450(16) . ?
C14 C18 1.453(18) . ?
C15 C50 1.360(18) . ?
C15 C16 1.60(4) . ?
C16 C29 1.27(3) . ?
C16 C17 1.451(10) . ?
C17 C26 1.30(4) . ?
C17 C18 1.56(5) . ?
C18 C19 1.37(2) . ?
C19 C20 1.465(13) . ?
C20 C25 1.362(15) . ?
C20 C21 1.453(12) . ?
C21 C22 1.376(11) . ?
C22 C23 1.39(2) . ?
C22 C35 1.432(13) . ?
C23 C33 1.42(2) . ?
C23 C24 1.47(2) . ?
C24 C30 1.417(14) . ?
C24 C25 1.485(19) . ?
C25 C26 1.44(2) . ?
C26 C27 1.478(16) . ?
C27 C28 1.371(13) . ?
C27 C30 1.512(14) . ?
C28 C29 1.476(14) . ?
C28 C47 1.481(14) . ?
C29 C48 1.429(18) . ?
C30 C31 1.374(14) . ?
C31 C32 1.435(14) . ?
C31 C42 1.511(15) . ?
C32 C33 1.398(16) . ?
C32 C41 1.404(14) . ?
C33 C34 1.422(14) . ?
C34 C39 1.350(16) . ?
C34 C35 1.463(12) . ?
C35 C36 1.361(16) . ?
C36 C37 1.444(17) . ?
C37 C38 1.41(2) . ?
C38 C39 1.44(2) . ?
C38 C59 1.454(14) . ?
C39 C40 1.439(17) . ?
C40 C41 1.426(14) . ?
C40 C58 1.45(2) . ?
C41 C43 1.448(13) . ?
C42 C47 1.345(15) . ?
C42 C43 1.439(15) . ?
C43 C44 1.371(17) . ?
C44 C45 1.37(2) . ?
C44 C57 1.438(19) . ?
C45 C46 1.456(16) . ?
C45 C52 1.47(2) . ?
C46 C47 1.456(14) . ?
C46 C48 1.473(16) . ?
C48 C49 1.385(16) . ?
C49 C51 1.444(14) . ?
C49 C50 1.484(13) . ?
C51 C52 1.375(12) . ?
C51 C53 1.39(2) . ?
C52 C56 1.438(14) . ?
C53 C54 1.48(2) . ?
C54 C55 1.49(2) . ?
C55 C56 1.361(17) . ?
C55 C60 1.45(2) . ?
C56 C57 1.476(15) . ?
C57 C58 1.39(2) . ?
C58 C59 1.60(4) . ?
C59 C60 1.30(4) . ?
C61 C62 1.450(8) . ?
C61 H61B 0.9900 . ?
C61 H61A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62A 0.9900 . ?
C63 C64 1.306(7) . ?
C65 C71 1.359(5) . ?
C66 C67 1.360(6) . ?
C66 C66 1.412(11) 7_565 ?
C66 H66 0.9500 . ?
C67 C68 1.404(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.409(6) . ?
C68 C68 1.444(9) 7_565 ?
C69 C70 1.377(5) . ?
C69 H69 0.9500 . ?
C70 C70 1.442(7) 7_565 ?
C70 C71 1.481(5) . ?
C71 C72 1.463(5) . ?
C72 C73 1.376(5) . ?
C72 C72 1.429(7) 7_565 ?
C73 C74 1.425(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.414(5) . ?
C74 C74 1.422(8) 7_565 ?
C75 C76 1.366(6) . ?
C75 H75 0.9500 . ?
C76 C76 1.418(10) 7_565 ?
C76 H76 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
C65 S1 C63 94.5(2) . . ?
C64 S2 C65 94.9(2) . . ?
C63 S3 C62 97.5(2) . . ?
C64 S4 C61 101.4(3) . . ?
C2 C1 C7 120.0(11) . . ?
C2 C1 C6 119.0(10) . . ?
C7 C1 C6 109.6(11) . . ?
C1 C2 C54 119.1(12) . . ?
C1 C2 C3 119.5(10) . . ?
C54 C2 C3 109.7(12) . . ?
C4 C3 C60 118.3(13) . . ?
C4 C3 C2 121.5(10) . . ?
C60 C3 C2 106.6(12) . . ?
C3 C4 C37 121.5(11) . . ?
C3 C4 C5 119.1(11) . . ?
C37 C4 C5 107.1(10) . . ?
C6 C5 C9 119.7(10) . . ?
C6 C5 C4 118.9(11) . . ?
C9 C5 C4 109.0(10) . . ?
C5 C6 C12 120.4(10) . . ?
C5 C6 C1 121.9(11) . . ?
C12 C6 C1 105.8(11) . . ?
C8 C7 C13 120.6(12) . . ?
C8 C7 C1 122.8(11) . . ?
C13 C7 C1 104.4(11) . . ?
C7 C8 C50 122.0(12) . . ?
C7 C8 C53 120.6(12) . . ?
C50 C8 C53 105.5(12) . . ?
C5 C9 C10 118.0(13) . . ?
C5 C9 C36 106.7(10) . . ?
C10 C9 C36 122.6(13) . . ?
C11 C10 C9 120.9(17) . . ?
C11 C10 C21 114.0(14) . . ?
C9 C10 C21 114.2(15) . . ?
C12 C11 C10 118.0(16) . . ?
C12 C11 C19 124.9(13) . . ?
C10 C11 C19 104.6(13) . . ?
C11 C12 C6 122.9(12) . . ?
C11 C12 C13 116.7(12) . . ?
C6 C12 C13 109.5(11) . . ?
C14 C13 C7 117.0(10) . . ?
C14 C13 C12 120.0(10) . . ?
C7 C13 C12 110.7(10) . . ?
C13 C14 C15 121.4(11) . . ?
C13 C14 C18 120.5(12) . . ?
C15 C14 C18 106.6(11) . . ?
C50 C15 C14 119.8(12) . . ?
C50 C15 C16 115.9(11) . . ?
C14 C15 C16 110.5(10) . . ?
C29 C16 C17 126(2) . . ?
C29 C16 C15 118.0(10) . . ?
C17 C16 C15 105(2) . . ?
C26 C17 C16 121(3) . . ?
C26 C17 C18 118.8(10) . . ?
C16 C17 C18 107(2) . . ?
C19 C18 C14 120.4(14) . . ?
C19 C18 C17 116.1(12) . . ?
C14 C18 C17 110.5(12) . . ?
C18 C19 C11 117.4(12) . . ?
C18 C19 C20 121.3(10) . . ?
C11 C19 C20 110.1(11) . . ?
C25 C20 C21 119.0(9) . . ?
C25 C20 C19 121.4(7) . . ?
C21 C20 C19 106.9(8) . . ?
C22 C21 C10 122.2(9) . . ?
C22 C21 C20 121.4(7) . . ?
C10 C21 C20 104.3(10) . . ?
C21 C22 C23 121.9(9) . . ?
C21 C22 C35 121.7(7) . . ?
C23 C22 C35 105.1(9) . . ?
C22 C23 C33 113.5(13) . . ?
C22 C23 C24 119.3(14) . . ?
C33 C23 C24 115.2(16) . . ?
C30 C24 C23 121.8(15) . . ?
C30 C24 C25 107.7(12) . . ?
C23 C24 C25 117.2(13) . . ?
C20 C25 C26 117.5(11) . . ?
C20 C25 C24 121.3(11) . . ?
C26 C25 C24 108.9(11) . . ?
C17 C26 C25 124.9(18) . . ?
C17 C26 C27 116.6(15) . . ?
C25 C26 C27 108.3(13) . . ?
C28 C27 C26 120.8(11) . . ?
C28 C27 C30 120.4(9) . . ?
C26 C27 C30 105.7(10) . . ?
C27 C28 C29 120.0(10) . . ?
C27 C28 C47 121.8(9) . . ?
C29 C28 C47 105.7(10) . . ?
C16 C29 C48 125.8(15) . . ?
C16 C29 C28 115.5(13) . . ?
C48 C29 C28 107.6(11) . . ?
C31 C30 C24 120.1(11) . . ?
C31 C30 C27 117.8(9) . . ?
C24 C30 C27 109.4(11) . . ?
C30 C31 C32 120.2(10) . . ?
C30 C31 C42 119.7(9) . . ?
C32 C31 C42 109.4(10) . . ?
C33 C32 C41 121.5(11) . . ?
C33 C32 C31 119.9(10) . . ?
C41 C32 C31 106.0(10) . . ?
C32 C33 C34 121.0(11) . . ?
C32 C33 C23 122.6(11) . . ?
C34 C33 C23 104.9(12) . . ?
C39 C34 C33 117.9(10) . . ?
C39 C34 C35 122.7(10) . . ?
C33 C34 C35 108.1(9) . . ?
C36 C35 C22 119.5(8) . . ?
C36 C35 C34 120.3(9) . . ?
C22 C35 C34 108.3(7) . . ?
C35 C36 C37 118.4(11) . . ?
C35 C36 C9 119.6(9) . . ?
C37 C36 C9 110.3(11) . . ?
C38 C37 C36 120.3(12) . . ?
C38 C37 C4 121.0(11) . . ?
C36 C37 C4 106.8(11) . . ?
C37 C38 C39 120.9(10) . . ?
C37 C38 C59 112(2) . . ?
C39 C38 C59 115(2) . . ?
C34 C39 C40 123.0(12) . . ?
C34 C39 C38 117.4(10) . . ?
C40 C39 C38 107.7(10) . . ?
C41 C40 C39 118.8(11) . . ?
C41 C40 C58 120.9(12) . . ?
C39 C40 C58 108.3(12) . . ?
C32 C41 C40 117.7(10) . . ?
C32 C41 C43 112.0(9) . . ?
C40 C41 C43 118.8(9) . . ?
C47 C42 C43 120.4(10) . . ?
C47 C42 C31 122.5(10) . . ?
C43 C42 C31 105.2(10) . . ?
C44 C43 C42 122.0(12) . . ?
C44 C43 C41 118.6(11) . . ?
C42 C43 C41 107.3(10) . . ?
C45 C44 C43 119.4(15) . . ?
C45 C44 C57 105.5(12) . . ?
C43 C44 C57 123.7(13) . . ?
C44 C45 C46 120.7(15) . . ?
C44 C45 C52 114.2(13) . . ?
C46 C45 C52 112.2(14) . . ?
C47 C46 C45 118.3(12) . . ?
C47 C46 C48 104.1(10) . . ?
C45 C46 C48 125.5(12) . . ?
C42 C47 C46 119.3(10) . . ?
C42 C47 C28 117.8(11) . . ?
C46 C47 C28 110.9(10) . . ?
C49 C48 C29 119.4(11) . . ?
C49 C48 C46 117.0(9) . . ?
C29 C48 C46 111.6(11) . . ?
C48 C49 C51 119.7(9) . . ?
C48 C49 C50 118.4(9) . . ?
C51 C49 C50 109.7(8) . . ?
C15 C50 C8 119.1(11) . . ?
C15 C50 C49 122.4(10) . . ?
C8 C50 C49 106.7(10) . . ?
C52 C51 C53 123.3(10) . . ?
C52 C51 C49 122.6(8) . . ?
C53 C51 C49 103.2(10) . . ?
C51 C52 C56 121.4(8) . . ?
C51 C52 C45 122.9(9) . . ?
C56 C52 C45 103.5(10) . . ?
C51 C53 C8 114.8(12) . . ?
C51 C53 C54 116.6(15) . . ?
C8 C53 C54 116.3(16) . . ?
C2 C54 C53 121.2(16) . . ?
C2 C54 C55 105.8(13) . . ?
C53 C54 C55 119.1(13) . . ?
C56 C55 C60 119.6(13) . . ?
C56 C55 C54 119.6(12) . . ?
C60 C55 C54 109.6(12) . . ?
C55 C56 C52 119.8(11) . . ?
C55 C56 C57 120.2(9) . . ?
C52 C56 C57 107.8(9) . . ?
C58 C57 C44 118.7(12) . . ?
C58 C57 C56 121.5(11) . . ?
C44 C57 C56 108.9(11) . . ?
C57 C58 C40 119.3(15) . . ?
C57 C58 C59 116.0(13) . . ?
C40 C58 C59 109.3(13) . . ?
C60 C59 C38 130(3) . . ?
C60 C59 C58 118.0(10) . . ?
C38 C59 C58 100(2) . . ?
C59 C60 C55 124.6(17) . . ?
C59 C60 C3 116.3(16) . . ?
C55 C60 C3 108.2(15) . . ?
C62 C61 S4 116.7(4) . . ?
C62 C61 H61B 108.1 . . ?
S4 C61 H61B 108.1 . . ?
C62 C61 H61A 108.1 . . ?
S4 C61 H61A 108.1 . . ?
H61B C61 H61A 107.3 . . ?
C61 C62 S3 113.3(4) . . ?
C61 C62 H62B 108.9 . . ?
S3 C62 H62B 108.9 . . ?
C61 C62 H62A 108.9 . . ?
S3 C62 H62A 108.9 . . ?
H62B C62 H62A 107.7 . . ?
C64 C63 S3 127.0(3) . . ?
C64 C63 S1 118.0(3) . . ?
S3 C63 S1 114.7(3) . . ?
C63 C64 S4 129.6(4) . . ?
C63 C64 S2 117.3(3) . . ?
S4 C64 S2 113.1(3) . . ?
C71 C65 S1 123.2(3) . . ?
C71 C65 S2 123.4(3) . . ?
S1 C65 S2 113.3(2) . . ?
C67 C66 C66 120.6(3) . 7_565 ?
C67 C66 H66 119.7 . . ?
C66 C66 H66 119.7 7_565 . ?
C66 C67 C68 120.6(5) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C69 122.4(4) . . ?
C67 C68 C68 118.8(3) . 7_565 ?
C69 C68 C68 118.7(2) . 7_565 ?
C70 C69 C68 121.9(4) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C69 C70 C70 119.4(2) . 7_565 ?
C69 C70 C71 124.1(4) . . ?
C70 C70 C71 116.5(2) 7_565 . ?
C65 C71 C72 124.0(3) . . ?
C65 C71 C70 122.8(3) . . ?
C72 C71 C70 113.1(3) . . ?
C73 C72 C72 119.7(2) . 7_565 ?
C73 C72 C71 122.9(3) . . ?
C72 C72 C71 117.1(2) 7_565 . ?
C72 C73 C74 121.4(4) . . ?
C72 C73 H73 119.3 . . ?
C74 C73 H73 119.3 . . ?
C75 C74 C74 119.1(3) . 7_565 ?
C75 C74 C73 121.9(4) . . ?
C74 C74 C73 118.8(2) 7_565 . ?
C76 C75 C74 120.6(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C76 120.3(3) . 7_565 ?
C75 C76 H76 119.8 . . ?
C76 C76 H76 119.8 7_565 . ?

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
C7 C1 C2 C54 -0.3(15) . . . . ?
C6 C1 C2 C54 139.3(11) . . . . ?
C7 C1 C2 C3 -139.6(10) . . . . ?
C6 C1 C2 C3 0.0(14) . . . . ?
C1 C2 C3 C4 1.9(15) . . . . ?
C54 C2 C3 C4 -140.9(12) . . . . ?
C1 C2 C3 C60 141.7(12) . . . . ?
C54 C2 C3 C60 -1.1(14) . . . . ?
C60 C3 C4 C37 -0.1(16) . . . . ?
C2 C3 C4 C37 135.3(11) . . . . ?
C60 C3 C4 C5 -137.5(12) . . . . ?
C2 C3 C4 C5 -2.1(15) . . . . ?
C3 C4 C5 C6 0.4(14) . . . . ?
C37 C4 C5 C6 -142.4(10) . . . . ?
C3 C4 C5 C9 142.6(10) . . . . ?
C37 C4 C5 C9 -0.2(10) . . . . ?
C9 C5 C6 C12 0.7(14) . . . . ?
C4 C5 C6 C12 138.8(10) . . . . ?
C9 C5 C6 C1 -136.7(10) . . . . ?
C4 C5 C6 C1 1.4(15) . . . . ?
C2 C1 C6 C5 -1.6(15) . . . . ?
C7 C1 C6 C5 141.8(11) . . . . ?
C2 C1 C6 C12 -144.2(10) . . . . ?
C7 C1 C6 C12 -0.8(12) . . . . ?
C2 C1 C7 C8 2.5(16) . . . . ?
C6 C1 C7 C8 -140.5(10) . . . . ?
C2 C1 C7 C13 144.6(9) . . . . ?
C6 C1 C7 C13 1.6(11) . . . . ?
C13 C7 C8 C50 -0.6(16) . . . . ?
C1 C7 C8 C50 135.7(11) . . . . ?
C13 C7 C8 C53 -138.0(13) . . . . ?
C1 C7 C8 C53 -1.6(17) . . . . ?
C6 C5 C9 C10 -0.1(15) . . . . ?
C4 C5 C9 C10 -141.9(12) . . . . ?
C6 C5 C9 C36 142.9(9) . . . . ?
C4 C5 C9 C36 1.0(10) . . . . ?
C5 C9 C10 C11 0(2) . . . . ?
C36 C9 C10 C11 -137.1(16) . . . . ?
C5 C9 C10 C21 141.8(12) . . . . ?
C36 C9 C10 C21 5(2) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C21 C10 C11 C12 -142.1(12) . . . . ?
C9 C10 C11 C19 144.1(15) . . . . ?
C21 C10 C11 C19 1.8(18) . . . . ?
C10 C11 C12 C6 0(2) . . . . ?
C19 C11 C12 C6 -135.6(14) . . . . ?
C10 C11 C12 C13 140.8(14) . . . . ?
C19 C11 C12 C13 4.8(19) . . . . ?
C5 C6 C12 C11 -0.8(16) . . . . ?
C1 C6 C12 C11 142.4(11) . . . . ?
C5 C6 C12 C13 -143.6(9) . . . . ?
C1 C6 C12 C13 -0.4(11) . . . . ?
C8 C7 C13 C14 -1.0(14) . . . . ?
C1 C7 C13 C14 -144.2(9) . . . . ?
C8 C7 C13 C12 141.3(10) . . . . ?
C1 C7 C13 C12 -1.8(10) . . . . ?
C11 C12 C13 C14 -2.9(14) . . . . ?
C6 C12 C13 C14 142.5(9) . . . . ?
C11 C12 C13 C7 -144.0(11) . . . . ?
C6 C12 C13 C7 1.4(11) . . . . ?
C7 C13 C14 C15 1.2(13) . . . . ?
C12 C13 C14 C15 -137.5(10) . . . . ?
C7 C13 C14 C18 139.7(12) . . . . ?
C12 C13 C14 C18 1.0(15) . . . . ?
C13 C14 C15 C50 0.3(16) . . . . ?
C18 C14 C15 C50 -143.2(12) . . . . ?
C13 C14 C15 C16 139.0(10) . . . . ?
C18 C14 C15 C16 -4.4(14) . . . . ?
C50 C15 C16 C29 -1.3(11) . . . . ?
C14 C15 C16 C29 -141.8(12) . . . . ?
C50 C15 C16 C17 144.4(10) . . . . ?
C14 C15 C16 C17 3.9(13) . . . . ?
C29 C16 C17 C26 0(2) . . . . ?
C15 C16 C17 C26 -142.6(18) . . . . ?
C29 C16 C17 C18 140.5(18) . . . . ?
C15 C16 C17 C18 -1.7(13) . . . . ?
C13 C14 C18 C19 -0.7(19) . . . . ?
C15 C14 C18 C19 143.1(13) . . . . ?
C13 C14 C18 C17 -140.5(12) . . . . ?
C15 C14 C18 C17 3.3(16) . . . . ?
C26 C17 C18 C19 -0.7(13) . . . . ?
C16 C17 C18 C19 -142.6(13) . . . . ?
C26 C17 C18 C14 141.0(15) . . . . ?
C16 C17 C18 C14 -0.9(16) . . . . ?
C14 C18 C19 C11 2.3(19) . . . . ?
C17 C18 C19 C11 140.0(13) . . . . ?
C14 C18 C19 C20 -137.9(12) . . . . ?
C17 C18 C19 C20 -0.2(19) . . . . ?
C12 C11 C19 C18 -5(2) . . . . ?
C10 C11 C19 C18 -145.2(14) . . . . ?
C12 C11 C19 C20 139.8(14) . . . . ?
C10 C11 C19 C20 -0.9(15) . . . . ?
C18 C19 C20 C25 1.2(14) . . . . ?
C11 C19 C20 C25 -141.5(11) . . . . ?
C18 C19 C20 C21 142.4(12) . . . . ?
C11 C19 C20 C21 -0.3(11) . . . . ?
C11 C10 C21 C22 140.8(12) . . . . ?
C9 C10 C21 C22 -4(2) . . . . ?
C11 C10 C21 C20 -2.0(16) . . . . ?
C9 C10 C21 C20 -146.9(12) . . . . ?
C25 C20 C21 C22 0.4(12) . . . . ?
C19 C20 C21 C22 -141.9(8) . . . . ?
C25 C20 C21 C10 143.6(11) . . . . ?
C19 C20 C21 C10 1.3(11) . . . . ?
C10 C21 C22 C23 -136.9(8) . . . . ?
C20 C21 C22 C23 -0.2(15) . . . . ?
C10 C21 C22 C35 1.3(15) . . . . ?
C20 C21 C22 C35 138.0(8) . . . . ?
C21 C22 C23 C33 140.5(10) . . . . ?
C35 C22 C23 C33 -3.4(15) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C35 C22 C23 C24 -144.3(14) . . . . ?
C22 C23 C24 C30 136.8(15) . . . . ?
C33 C23 C24 C30 -3(2) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C33 C23 C24 C25 -139.6(14) . . . . ?
C21 C20 C25 C26 -138.1(11) . . . . ?
C19 C20 C25 C26 -1.4(13) . . . . ?
C21 C20 C25 C24 -0.1(14) . . . . ?
C19 C20 C25 C24 136.6(12) . . . . ?
C30 C24 C25 C20 -142.3(11) . . . . ?
C23 C24 C25 C20 -0.4(19) . . . . ?
C30 C24 C25 C26 -1.1(15) . . . . ?
C23 C24 C25 C26 140.8(15) . . . . ?
C16 C17 C26 C25 137.2(17) . . . . ?
C18 C17 C26 C25 0.5(15) . . . . ?
C16 C17 C26 C27 -4(2) . . . . ?
C18 C17 C26 C27 -140.7(17) . . . . ?
C20 C25 C26 C17 0(2) . . . . ?
C24 C25 C26 C17 -142.3(15) . . . . ?
C20 C25 C26 C27 144.3(12) . . . . ?
C24 C25 C26 C27 1.5(16) . . . . ?
C17 C26 C27 C28 5(2) . . . . ?
C25 C26 C27 C28 -142.5(11) . . . . ?
C17 C26 C27 C30 145.9(15) . . . . ?
C25 C26 C27 C30 -1.3(14) . . . . ?
C26 C27 C28 C29 -1.1(15) . . . . ?
C30 C27 C28 C29 -136.8(10) . . . . ?
C26 C27 C28 C47 135.3(11) . . . . ?
C30 C27 C28 C47 -0.3(14) . . . . ?
C17 C16 C29 C48 -135.2(16) . . . . ?
C15 C16 C29 C48 2.6(13) . . . . ?
C17 C16 C29 C28 4(2) . . . . ?
C15 C16 C29 C28 141.9(12) . . . . ?
C27 C28 C29 C16 -3.2(16) . . . . ?
C47 C28 C29 C16 -145.7(11) . . . . ?
C27 C28 C29 C48 143.2(9) . . . . ?
C47 C28 C29 C48 0.6(11) . . . . ?
C23 C24 C30 C31 1(2) . . . . ?
C25 C24 C30 C31 141.1(11) . . . . ?
C23 C24 C30 C27 -139.5(15) . . . . ?
C25 C24 C30 C27 0.3(14) . . . . ?
C28 C27 C30 C31 0.2(13) . . . . ?
C26 C27 C30 C31 -141.2(10) . . . . ?
C28 C27 C30 C24 142.0(11) . . . . ?
C26 C27 C30 C24 0.6(13) . . . . ?
C24 C30 C31 C32 1.9(14) . . . . ?
C27 C30 C31 C32 139.6(9) . . . . ?
C24 C30 C31 C42 -138.9(11) . . . . ?
C27 C30 C31 C42 -1.2(12) . . . . ?
C30 C31 C32 C33 -3.0(14) . . . . ?
C42 C31 C32 C33 141.4(9) . . . . ?
C30 C31 C32 C41 -145.4(8) . . . . ?
C42 C31 C32 C41 -1.0(11) . . . . ?
C41 C32 C33 C34 -0.6(14) . . . . ?
C31 C32 C33 C34 -137.0(10) . . . . ?
C41 C32 C33 C23 137.3(13) . . . . ?
C31 C32 C33 C23 0.8(17) . . . . ?
C22 C23 C33 C32 -140.3(11) . . . . ?
C24 C23 C33 C32 2(2) . . . . ?
C22 C23 C33 C34 3.2(15) . . . . ?
C24 C23 C33 C34 145.8(14) . . . . ?
C32 C33 C34 C39 -2.0(13) . . . . ?
C23 C33 C34 C39 -146.2(11) . . . . ?
C32 C33 C34 C35 142.6(9) . . . . ?
C23 C33 C34 C35 -1.7(12) . . . . ?
C21 C22 C35 C36 0.9(12) . . . . ?
C23 C22 C35 C36 145.0(11) . . . . ?
C21 C22 C35 C34 -141.9(8) . . . . ?
C23 C22 C35 C34 2.2(11) . . . . ?
C39 C34 C35 C36 -0.3(14) . . . . ?
C33 C34 C35 C36 -142.7(9) . . . . ?
C39 C34 C35 C22 142.2(9) . . . . ?
C33 C34 C35 C22 -0.3(9) . . . . ?
C22 C35 C36 C37 -139.5(9) . . . . ?
C34 C35 C36 C37 -1.2(14) . . . . ?
C22 C35 C36 C9 0.0(13) . . . . ?
C34 C35 C36 C9 138.4(9) . . . . ?
C5 C9 C36 C35 -144.1(9) . . . . ?
C10 C9 C36 C35 -3.3(17) . . . . ?
C5 C9 C36 C37 -1.5(11) . . . . ?
C10 C9 C36 C37 139.3(13) . . . . ?
C35 C36 C37 C38 1.3(15) . . . . ?
C9 C36 C37 C38 -141.8(10) . . . . ?
C35 C36 C37 C4 144.4(9) . . . . ?
C9 C36 C37 C4 1.4(11) . . . . ?
C3 C4 C37 C38 0.3(16) . . . . ?
C5 C4 C37 C38 142.1(10) . . . . ?
C3 C4 C37 C36 -142.5(10) . . . . ?
C5 C4 C37 C36 -0.7(11) . . . . ?
C36 C37 C38 C39 0.1(13) . . . . ?
C4 C37 C38 C39 -137.8(12) . . . . ?
C36 C37 C38 C59 140.6(11) . . . . ?
C4 C37 C38 C59 2.7(15) . . . . ?
C33 C34 C39 C40 2.6(15) . . . . ?
C35 C34 C39 C40 -136.5(11) . . . . ?
C33 C34 C39 C38 140.7(9) . . . . ?
C35 C34 C39 C38 1.7(14) . . . . ?
C37 C38 C39 C34 -1.6(12) . . . . ?
C59 C38 C39 C34 -141.0(11) . . . . ?
C37 C38 C39 C40 142.4(11) . . . . ?
C59 C38 C39 C40 3.0(13) . . . . ?
C34 C39 C40 C41 -0.8(16) . . . . ?
C38 C39 C40 C41 -142.2(9) . . . . ?
C34 C39 C40 C58 142.3(12) . . . . ?
C38 C39 C40 C58 0.9(13) . . . . ?
C33 C32 C41 C40 2.4(14) . . . . ?
C31 C32 C41 C40 144.0(9) . . . . ?
C33 C32 C41 C43 -140.6(9) . . . . ?
C31 C32 C41 C43 1.0(11) . . . . ?
C39 C40 C41 C32 -1.8(13) . . . . ?
C58 C40 C41 C32 -140.2(12) . . . . ?
C39 C40 C41 C43 138.7(10) . . . . ?
C58 C40 C41 C43 0.3(15) . . . . ?
C30 C31 C42 C47 2.7(15) . . . . ?
C32 C31 C42 C47 -142.0(11) . . . . ?
C30 C31 C42 C43 145.2(9) . . . . ?
C32 C31 C42 C43 0.6(11) . . . . ?
C47 C42 C43 C44 1.7(15) . . . . ?
C31 C42 C43 C44 -141.8(10) . . . . ?
C47 C42 C43 C41 143.6(9) . . . . ?
C31 C42 C43 C41 0.0(10) . . . . ?
C32 C41 C43 C44 142.8(11) . . . . ?
C40 C41 C43 C44 0.2(14) . . . . ?
C32 C41 C43 C42 -0.6(10) . . . . ?
C40 C41 C43 C42 -143.2(9) . . . . ?
C42 C43 C44 C45 -2.7(19) . . . . ?
C41 C43 C44 C45 -140.5(14) . . . . ?
C42 C43 C44 C57 135.2(13) . . . . ?
C41 C43 C44 C57 -2.6(18) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C57 C44 C45 C46 -142.0(14) . . . . ?
C43 C44 C45 C52 141.0(12) . . . . ?
C57 C44 C45 C52 -3.6(17) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C52 C45 C46 C47 -140.8(11) . . . . ?
C44 C45 C46 C48 134.6(15) . . . . ?
C52 C45 C46 C48 -4.5(19) . . . . ?
C43 C42 C47 C46 -0.8(14) . . . . ?
C31 C42 C47 C46 136.4(10) . . . . ?
C43 C42 C47 C28 -139.9(9) . . . . ?
C31 C42 C47 C28 -2.7(15) . . . . ?
C45 C46 C47 C42 0.8(15) . . . . ?
C48 C46 C47 C42 -143.8(9) . . . . ?
C45 C46 C47 C28 142.5(11) . . . . ?
C48 C46 C47 C28 -2.1(10) . . . . ?
C27 C28 C47 C42 1.6(14) . . . . ?
C29 C28 C47 C42 143.3(10) . . . . ?
C27 C28 C47 C46 -140.7(10) . . . . ?
C29 C28 C47 C46 0.9(11) . . . . ?
C16 C29 C48 C49 -1.8(17) . . . . ?
C28 C29 C48 C49 -143.7(10) . . . . ?
C16 C29 C48 C46 139.9(11) . . . . ?
C28 C29 C48 C46 -2.0(12) . . . . ?
C47 C46 C48 C49 145.2(8) . . . . ?
C45 C46 C48 C49 4.0(16) . . . . ?
C47 C46 C48 C29 2.5(11) . . . . ?
C45 C46 C48 C29 -138.7(13) . . . . ?
C29 C48 C49 C51 138.3(10) . . . . ?
C46 C48 C49 C51 -1.4(12) . . . . ?
C29 C48 C49 C50 -0.3(14) . . . . ?
C46 C48 C49 C50 -140.0(9) . . . . ?
C14 C15 C50 C8 -1.9(15) . . . . ?
C16 C15 C50 C8 -138.6(10) . . . . ?
C14 C15 C50 C49 136.0(11) . . . . ?
C16 C15 C50 C49 -0.6(15) . . . . ?
C7 C8 C50 C15 2.1(15) . . . . ?
C53 C8 C50 C15 144.9(12) . . . . ?
C7 C8 C50 C49 -141.7(10) . . . . ?
C53 C8 C50 C49 1.1(12) . . . . ?
C48 C49 C50 C15 1.4(14) . . . . ?
C51 C49 C50 C15 -141.0(10) . . . . ?
C48 C49 C50 C8 143.8(9) . . . . ?
C51 C49 C50 C8 1.4(10) . . . . ?
C48 C49 C51 C52 -0.1(13) . . . . ?
C50 C49 C51 C52 141.7(8) . . . . ?
C48 C49 C51 C53 -145.1(11) . . . . ?
C50 C49 C51 C53 -3.2(11) . . . . ?
C53 C51 C52 C56 1.3(15) . . . . ?
C49 C51 C52 C56 -136.7(8) . . . . ?
C53 C51 C52 C45 137.4(8) . . . . ?
C49 C51 C52 C45 -0.6(15) . . . . ?
C44 C45 C52 C51 -139.2(12) . . . . ?
C46 C45 C52 C51 2.7(18) . . . . ?
C44 C45 C52 C56 3.4(15) . . . . ?
C46 C45 C52 C56 145.2(11) . . . . ?
C52 C51 C53 C8 -140.4(12) . . . . ?
C49 C51 C53 C8 4.2(16) . . . . ?
C52 C51 C53 C54 1(2) . . . . ?
C49 C51 C53 C54 145.2(13) . . . . ?
C7 C8 C53 C51 140.0(12) . . . . ?
C50 C8 C53 C51 -3.4(16) . . . . ?
C7 C8 C53 C54 -1(2) . . . . ?
C50 C8 C53 C54 -144.6(13) . . . . ?
C1 C2 C54 C53 -2.5(19) . . . . ?
C3 C2 C54 C53 140.4(14) . . . . ?
C1 C2 C54 C55 -142.2(11) . . . . ?
C3 C2 C54 C55 0.8(14) . . . . ?
C51 C53 C54 C2 -137.2(14) . . . . ?
C8 C53 C54 C2 3(2) . . . . ?
C51 C53 C54 C55 -3(2) . . . . ?
C8 C53 C54 C55 137.7(14) . . . . ?
C2 C54 C55 C56 143.7(11) . . . . ?
C53 C54 C55 C56 3.0(19) . . . . ?
C2 C54 C55 C60 -0.2(16) . . . . ?
C53 C54 C55 C60 -140.8(15) . . . . ?
C60 C55 C56 C52 139.1(13) . . . . ?
C54 C55 C56 C52 -1.2(15) . . . . ?
C60 C55 C56 C57 1.1(15) . . . . ?
C54 C55 C56 C57 -139.2(12) . . . . ?
C51 C52 C56 C55 -1.0(13) . . . . ?
C45 C52 C56 C55 -144.2(11) . . . . ?
C51 C52 C56 C57 141.6(9) . . . . ?
C45 C52 C56 C57 -1.6(11) . . . . ?
C45 C44 C57 C58 147.1(14) . . . . ?
C43 C44 C57 C58 4(2) . . . . ?
C45 C44 C57 C56 2.4(14) . . . . ?
C43 C44 C57 C56 -140.3(13) . . . . ?
C55 C56 C57 C58 -1.6(15) . . . . ?
C52 C56 C57 C58 -144.0(12) . . . . ?
C55 C56 C57 C44 142.0(11) . . . . ?
C52 C56 C57 C44 -0.4(11) . . . . ?
C44 C57 C58 C40 -4(2) . . . . ?
C56 C57 C58 C40 136.4(13) . . . . ?
C44 C57 C58 C59 -137.7(13) . . . . ?
C56 C57 C58 C59 2.4(19) . . . . ?
C41 C40 C58 C57 2(2) . . . . ?
C39 C40 C58 C57 -140.7(13) . . . . ?
C41 C40 C58 C59 138.3(12) . . . . ?
C39 C40 C58 C59 -3.9(16) . . . . ?
C37 C38 C59 C60 -8(2) . . . . ?
C39 C38 C59 C60 135(2) . . . . ?
C37 C38 C59 C58 -147.9(12) . . . . ?
C39 C38 C59 C58 -4.9(13) . . . . ?
C57 C58 C59 C60 -3.1(12) . . . . ?
C40 C58 C59 C60 -141.4(17) . . . . ?
C57 C58 C59 C38 143.6(13) . . . . ?
C40 C58 C59 C38 5.2(15) . . . . ?
C38 C59 C60 C55 -132(2) . . . . ?
C58 C59 C60 C55 2.9(16) . . . . ?
C38 C59 C60 C3 8(3) . . . . ?
C58 C59 C60 C3 142.6(17) . . . . ?
C56 C55 C60 C59 -2(2) . . . . ?
C54 C55 C60 C59 141.9(17) . . . . ?
C56 C55 C60 C3 -144.4(13) . . . . ?
C54 C55 C60 C3 -0.5(17) . . . . ?
C4 C3 C60 C59 -4(2) . . . . ?
C2 C3 C60 C59 -144.9(15) . . . . ?
C4 C3 C60 C55 142.3(12) . . . . ?
C2 C3 C60 C55 1.0(15) . . . . ?
C64 S4 C61 C62 26.6(5) . . . . ?
S4 C61 C62 S3 -66.0(5) . . . . ?
C63 S3 C62 C61 62.1(4) . . . . ?
C62 S3 C63 C64 -28.3(5) . . . . ?
C62 S3 C63 S1 145.6(3) . . . . ?
C65 S1 C63 C64 -8.6(4) . . . . ?
C65 S1 C63 S3 176.9(2) . . . . ?
S3 C63 C64 S4 -3.6(7) . . . . ?
S1 C63 C64 S4 -177.3(3) . . . . ?
S3 C63 C64 S2 174.1(3) . . . . ?
S1 C63 C64 S2 0.4(5) . . . . ?
C61 S4 C64 C63 9.2(5) . . . . ?
C61 S4 C64 S2 -168.5(3) . . . . ?
C65 S2 C64 C63 8.1(4) . . . . ?
C65 S2 C64 S4 -173.9(2) . . . . ?
C63 S1 C65 C71 -163.6(3) . . . . ?
C63 S1 C65 S2 13.6(2) . . . . ?
C64 S2 C65 C71 163.7(4) . . . . ?
C64 S2 C65 S1 -13.5(3) . . . . ?
C66 C66 C67 C68 -0.9(5) 7_565 . . . ?
C66 C67 C68 C69 176.7(4) . . . . ?
C66 C67 C68 C68 0.9(5) . . . 7_565 ?
C67 C68 C69 C70 -176.6(4) . . . . ?
C68 C68 C69 C70 -0.8(4) 7_565 . . . ?
C68 C69 C70 C70 0.8(4) . . . 7_565 ?
C68 C69 C70 C71 178.3(3) . . . . ?
S1 C65 C71 C72 -4.3(5) . . . . ?
S2 C65 C71 C72 178.8(3) . . . . ?
S1 C65 C71 C70 172.7(3) . . . . ?
S2 C65 C71 C70 -4.3(5) . . . . ?
C69 C70 C71 C65 45.3(6) . . . . ?
C70 C70 C71 C65 -137.2(3) 7_565 . . . ?
C69 C70 C71 C72 -137.5(4) . . . . ?
C70 C70 C71 C72 40.0(3) 7_565 . . . ?
C65 C71 C72 C73 -49.4(5) . . . . ?
C70 C71 C72 C73 133.4(4) . . . . ?
C65 C71 C72 C72 136.9(3) . . . 7_565 ?
C70 C71 C72 C72 -40.3(3) . . . 7_565 ?
C72 C72 C73 C74 3.1(4) 7_565 . . . ?
C71 C72 C73 C74 -170.4(3) . . . . ?
C72 C73 C74 C75 171.8(4) . . . . ?
C72 C73 C74 C74 -3.1(4) . . . 7_565 ?
C74 C74 C75 C76 0.2(5) 7_565 . . . ?
C73 C74 C75 C76 -174.7(4) . . . . ?
C74 C75 C76 C76 -0.2(5) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 981734'
