# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_l06142011_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51

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                   18.239(3)
_cell_length_b                   3.8855(7)
_cell_length_c                   25.404(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.023(9)
_cell_angle_gamma                90.00
_cell_volume                     1800.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker Kappa APEX II'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7860
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         24.71
_reflns_number_total             3070
_reflns_number_gt                1927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0600P)²+0.0891P] 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     SHELXL
_refine_ls_extinction_coef       0.0029(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3070
_refine_ls_number_parameters     248
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_restrained_S_all      1.251
_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
C1 C 0.5594(2) 0.9439(13) 0.12175(18) 0.0206(11) Uani 1 1 d . . .
C2 C 0.6310(2) 1.0813(14) 0.1205(2) 0.0251(12) Uani 1 1 d . . .
H2 H 0.6500 1.1821 0.0896 0.030 Uiso 1 1 calc R . .
C3 C 0.6722(2) 1.0619(14) 0.1669(2) 0.0244(12) Uani 1 1 d . . .
H3 H 0.7205 1.1538 0.1676 0.029 Uiso 1 1 calc R . .
C4 C 0.6456(2) 0.9144(14) 0.2117(2) 0.0248(13) Uani 1 1 d . . .
H4 H 0.6758 0.9065 0.2425 0.030 Uiso 1 1 calc R . .
C5 C 0.5759(2) 0.7774(13) 0.21275(19) 0.0190(12) Uani 1 1 d . . .
H5 H 0.5583 0.6724 0.2439 0.023 Uiso 1 1 calc R . .
C6 C 0.5308(2) 0.7951(13) 0.16692(18) 0.0165(11) Uani 1 1 d D . .
C7 C 0.4530(2) 0.6736(12) 0.16139(18) 0.016 Uani 1 1 d D . .
H7 H 0.4245 0.5654 0.1876 0.019 Uiso 1 1 calc R . .
C8 C 0.4303(2) 0.7553(13) 0.10783(18) 0.0180(11) Uani 1 1 d . . .
C9 C 0.3563(2) 0.6777(12) 0.08453(18) 0.0166(11) Uani 1 1 d . . .
C10 C 0.2949(2) 0.7407(13) 0.11579(18) 0.0171(11) Uani 1 1 d . . .
C11 C 0.2919(2) 0.8954(13) 0.16492(18) 0.0217(12) Uani 1 1 d . . .
H11 H 0.3329 0.9872 0.1838 0.026 Uiso 1 1 calc R . .
C12 C 0.2201(2) 0.8964(14) 0.18249(19) 0.0243(12) Uani 1 1 d . . .
H12 H 0.2045 0.9841 0.2154 0.029 Uiso 1 1 calc R . .
C13 C 0.1744(2) 0.7469(13) 0.14387(19) 0.0209(12) Uani 1 1 d . . .
H13 H 0.1229 0.7165 0.1464 0.025 Uiso 1 1 calc R . .
C14 C 0.2162(2) 0.6512(13) 0.10182(18) 0.0188(11) Uani 1 1 d . . .
C15 C 0.1882(2) 0.5103(13) 0.05487(18) 0.0195(12) Uani 1 1 d . . .
H15 H 0.1368 0.4691 0.0547 0.023 Uiso 1 1 calc R . .
C16 C 0.2222(2) 0.4211(13) 0.00879(17) 0.0161(11) Uani 1 1 d . . .
C17 C 0.2979(2) 0.4336(13) 0.00062(18) 0.0169(11) Uani 1 1 d . . .
H17 H 0.3124 0.3554 -0.0331 0.020 Uiso 1 1 calc R . .
C18 C 0.3557(2) 0.5407(13) 0.03323(18) 0.0196(11) Uani 1 1 d . . .
H18 H 0.4028 0.5173 0.0183 0.023 Uiso 1 1 calc R . .
C19 C 0.1760(2) 0.2964(13) -0.03626(18) 0.0172(11) Uani 1 1 d . . .
C20 C 0.0735(2) 0.0454(13) -0.09041(18) 0.0204(12) Uani 1 1 d . . .
C21 C 0.0110(2) -0.1075(14) -0.11374(19) 0.0245(12) Uani 1 1 d . . .
H21 H -0.0287 -0.1831 -0.0929 0.029 Uiso 1 1 calc R . .
C22 C 0.0091(2) -0.1440(14) -0.16780(19) 0.0260(13) Uani 1 1 d . . .
H22 H -0.0330 -0.2427 -0.1845 0.031 Uiso 1 1 calc R . .
C23 C 0.0676(2) -0.0389(14) -0.19836(19) 0.0268(13) Uani 1 1 d . . .
H23 H 0.0652 -0.0717 -0.2354 0.032 Uiso 1 1 calc R . .
C24 C 0.1297(2) 0.1135(14) -0.17559(18) 0.0228(12) Uani 1 1 d . . .
H24 H 0.1689 0.1893 -0.1968 0.027 Uiso 1 1 calc R . .
C25 C 0.1328(2) 0.1525(13) -0.12068(19) 0.0211(12) Uani 1 1 d . . .
C26 C 0.1910(2) 0.2976(13) -0.08852(18) 0.0166(11) Uani 1 1 d . . .
H26 H 0.2352 0.3852 -0.1024 0.020 Uiso 1 1 calc R . .
S1 S 0.49809(6) 0.9408(4) 0.06931(5) 0.0281(4) Uani 1 1 d . . .
S2 S 0.08903(6) 0.1190(4) -0.02408(5) 0.0230(4) Uani 1 1 d . . .


_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
C1 C6 1.395(7) . ?
C1 C2 1.411(7) . ?
C1 S1 1.725(4) . ?
C2 C3 1.387(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.415(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(5) . ?
C7 C8 1.450(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.494(6) . ?
C8 S1 1.746(5) . ?
C9 C10 1.407(6) . ?
C9 C18 1.408(6) . ?
C10 C11 1.387(7) . ?
C10 C14 1.512(6) . ?
C11 C12 1.392(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(6) . ?
C15 C16 1.379(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.402(6) . ?
C16 C19 1.490(6) . ?
C17 C18 1.392(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C26 1.360(6) . ?
C19 S2 1.762(5) . ?
C20 C25 1.401(7) . ?
C20 C21 1.408(6) . ?
C20 S2 1.727(5) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.403(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.442(6) . ?
C26 H26 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
C6 C1 C2 122.4(4) . . ?
C6 C1 S1 112.6(3) . . ?
C2 C1 S1 125.0(4) . . ?
C3 C2 C1 116.7(5) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 121.2(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 118.4(4) . . ?
C1 C6 C7 114.9(4) . . ?
C5 C6 C7 126.7(4) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C7 C8 C9 124.6(4) . . ?
C7 C8 S1 115.0(3) . . ?
C9 C8 S1 120.3(3) . . ?
C10 C9 C18 126.5(4) . . ?
C10 C9 C8 117.7(4) . . ?
C18 C9 C8 115.8(4) . . ?
C11 C10 C9 128.9(4) . . ?
C11 C10 C14 105.0(4) . . ?
C9 C10 C14 126.1(4) . . ?
C10 C11 C12 110.0(4) . . ?
C10 C11 H11 125.0 . . ?
C12 C11 H11 125.0 . . ?
C11 C12 C13 109.0(4) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
C14 C13 C12 109.0(4) . . ?
C14 C13 H13 125.5 . . ?
C12 C13 H13 125.5 . . ?
C13 C14 C15 124.6(4) . . ?
C13 C14 C10 107.0(4) . . ?
C15 C14 C10 128.3(4) . . ?
C16 C15 C14 131.2(4) . . ?
C16 C15 H15 114.4 . . ?
C14 C15 H15 114.4 . . ?
C15 C16 C17 125.2(4) . . ?
C15 C16 C19 118.5(4) . . ?
C17 C16 C19 116.3(4) . . ?
C18 C17 C16 131.3(5) . . ?
C18 C17 H17 114.4 . . ?
C16 C17 H17 114.4 . . ?
C17 C18 C9 131.2(4) . . ?
C17 C18 H18 114.4 . . ?
C9 C18 H18 114.4 . . ?
C26 C19 C16 128.9(4) . . ?
C26 C19 S2 111.7(3) . . ?
C16 C19 S2 119.4(3) . . ?
C25 C20 C21 121.5(4) . . ?
C25 C20 S2 111.8(3) . . ?
C21 C20 S2 126.7(4) . . ?
C22 C21 C20 117.9(5) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 121.2(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 118.5(5) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C20 C25 C24 119.7(4) . . ?
C20 C25 C26 111.8(4) . . ?
C24 C25 C26 128.5(5) . . ?
C19 C26 C25 113.2(4) . . ?
C19 C26 H26 123.4 . . ?
C25 C26 H26 123.4 . . ?
C1 S1 C8 91.5(2) . . ?
C20 S2 C19 91.5(2) . . ?

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
C6 C1 C2 C3 0.0(8) . . . . ?
S1 C1 C2 C3 179.6(4) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C2 C1 C6 C5 -1.1(8) . . . . ?
S1 C1 C6 C5 179.3(4) . . . . ?
C2 C1 C6 C7 178.0(5) . . . . ?
S1 C1 C6 C7 -1.6(6) . . . . ?
C4 C5 C6 C1 1.6(7) . . . . ?
C4 C5 C6 C7 -177.4(5) . . . . ?
C1 C6 C7 C8 -0.4(6) . . . . ?
C5 C6 C7 C8 178.6(5) . . . . ?
C6 C7 C8 C9 179.6(5) . . . . ?
C6 C7 C8 S1 2.3(5) . . . . ?
C7 C8 C9 C10 42.4(7) . . . . ?
S1 C8 C9 C10 -140.4(4) . . . . ?
C7 C8 C9 C18 -136.3(5) . . . . ?
S1 C8 C9 C18 40.8(6) . . . . ?
C18 C9 C10 C11 -175.3(5) . . . . ?
C8 C9 C10 C11 6.1(8) . . . . ?
C18 C9 C10 C14 4.4(8) . . . . ?
C8 C9 C10 C14 -174.2(4) . . . . ?
C9 C10 C11 C12 -178.1(5) . . . . ?
C14 C10 C11 C12 2.1(5) . . . . ?
C10 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -176.4(5) . . . . ?
C12 C13 C14 C10 1.4(6) . . . . ?
C11 C10 C14 C13 -2.2(5) . . . . ?
C9 C10 C14 C13 178.1(5) . . . . ?
C11 C10 C14 C15 175.5(5) . . . . ?
C9 C10 C14 C15 -4.2(8) . . . . ?
C13 C14 C15 C16 175.9(5) . . . . ?
C10 C14 C15 C16 -1.5(9) . . . . ?
C14 C15 C16 C17 4.9(9) . . . . ?
C14 C15 C16 C19 -175.9(5) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C19 C16 C17 C18 178.7(5) . . . . ?
C16 C17 C18 C9 -1.6(9) . . . . ?
C10 C9 C18 C17 -0.2(9) . . . . ?
C8 C9 C18 C17 178.4(5) . . . . ?
C15 C16 C19 C26 157.0(5) . . . . ?
C17 C16 C19 C26 -23.8(7) . . . . ?
C15 C16 C19 S2 -23.0(6) . . . . ?
C17 C16 C19 S2 156.3(4) . . . . ?
C25 C20 C21 C22 -1.1(8) . . . . ?
S2 C20 C21 C22 -179.9(4) . . . . ?
C20 C21 C22 C23 1.1(8) . . . . ?
C21 C22 C23 C24 -1.3(8) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C21 C20 C25 C24 1.2(8) . . . . ?
S2 C20 C25 C24 -179.8(4) . . . . ?
C21 C20 C25 C26 -179.3(5) . . . . ?
S2 C20 C25 C26 -0.3(5) . . . . ?
C23 C24 C25 C20 -1.4(8) . . . . ?
C23 C24 C25 C26 179.3(5) . . . . ?
C16 C19 C26 C25 179.6(5) . . . . ?
S2 C19 C26 C25 -0.4(5) . . . . ?
C20 C25 C26 C19 0.5(6) . . . . ?
C24 C25 C26 C19 179.9(5) . . . . ?
C6 C1 S1 C8 2.5(4) . . . . ?
C2 C1 S1 C8 -177.2(5) . . . . ?
C7 C8 S1 C1 -2.8(4) . . . . ?
C9 C8 S1 C1 179.8(4) . . . . ?
C25 C20 S2 C19 0.1(4) . . . . ?
C21 C20 S2 C19 179.0(5) . . . . ?
C26 C19 S2 C20 0.2(4) . . . . ?
C16 C19 S2 C20 -179.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 943616'
#######################################################################
#
#                 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
#
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data_l07062011_01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 S2'
_chemical_formula_weight         392.51

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)/n

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

_cell_length_a                   10.9610(12)
_cell_length_b                   23.617(3)
_cell_length_c                   14.6288(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.762(2)
_cell_angle_gamma                90.00
_cell_volume                     3752.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            dark-green
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker Kappa APEX II'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18162
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7679
_reflns_number_gt                5743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0600P)²+0.5061P] 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         7679
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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
C1 C 0.8069(2) 0.37883(10) 0.88636(14) 0.0167(5) Uani 1 1 d . . .
H1 H 0.8889 0.3654 0.8880 0.020 Uiso 1 1 calc R . .
C2 C 0.7731(2) 0.43601(10) 0.88274(14) 0.0167(5) Uani 1 1 d . . .
C3 C 0.6434(2) 0.43902(10) 0.87974(14) 0.0165(5) Uani 1 1 d . . .
C4 C 0.5724(2) 0.48781(10) 0.86930(15) 0.0200(5) Uani 1 1 d . . .
H4 H 0.6165 0.5216 0.8608 0.024 Uiso 1 1 calc R . .
C5 C 0.4457(2) 0.49467(10) 0.86944(15) 0.0224(5) Uani 1 1 d . . .
H5 H 0.4158 0.5324 0.8619 0.027 Uiso 1 1 calc R . .
C6 C 0.3576(2) 0.45345(11) 0.87913(15) 0.0229(5) Uani 1 1 d . . .
H6 H 0.2762 0.4672 0.8799 0.027 Uiso 1 1 calc R . .
C7 C 0.3712(2) 0.39528(11) 0.88780(16) 0.0226(5) Uani 1 1 d . . .
H7 H 0.2983 0.3747 0.8941 0.027 Uiso 1 1 calc R . .
C8 C 0.4778(2) 0.36285(10) 0.88855(15) 0.0198(5) Uani 1 1 d . . .
H8 H 0.4661 0.3231 0.8928 0.024 Uiso 1 1 calc R . .
C9 C 0.5982(2) 0.37960(9) 0.88412(14) 0.0159(5) Uani 1 1 d . . .
C10 C 0.7034(2) 0.34394(10) 0.88718(14) 0.0166(5) Uani 1 1 d . . .
C11 C 0.8584(2) 0.48344(10) 0.87884(15) 0.0172(5) Uani 1 1 d . . .
C12A C 0.84705(18) 0.54186(8) 0.92268(14) 0.0497(7) Uani 0.786(3) 1 d P . .
S1B S 0.84705(18) 0.54186(8) 0.92268(14) 0.0497(7) Uani 0.214(3) 1 d P . .
C13 C 0.9582(2) 0.57293(10) 0.89273(14) 0.0185(5) Uani 1 1 d . . .
C14 C 0.9853(2) 0.62984(10) 0.91148(15) 0.0241(5) Uani 1 1 d . . .
H14 H 0.9350 0.6517 0.9461 0.029 Uiso 1 1 calc R . .
C15 C 1.0857(3) 0.65406(11) 0.87932(17) 0.0313(6) Uani 1 1 d . . .
H15 H 1.1037 0.6929 0.8916 0.038 Uiso 1 1 calc R . .
C16 C 1.1617(2) 0.62255(12) 0.82882(16) 0.0304(6) Uani 1 1 d . . .
H16 H 1.2305 0.6402 0.8075 0.036 Uiso 1 1 calc R . .
C17 C 1.1374(2) 0.56611(11) 0.80970(15) 0.0248(5) Uani 1 1 d . . .
H17 H 1.1892 0.5446 0.7758 0.030 Uiso 1 1 calc R . .
C18 C 1.0348(2) 0.54121(10) 0.84126(15) 0.0192(5) Uani 1 1 d . . .
C19 C 0.70826(19) 0.28188(9) 0.89055(14) 0.0153(5) Uani 1 1 d . . .
C20 C 0.6190(2) 0.24171(9) 0.85980(14) 0.0188(5) Uani 1 1 d . . .
H20 H 0.5371 0.2507 0.8338 0.023 Uiso 1 1 calc R . .
C21 C 0.6662(2) 0.18438(10) 0.87227(14) 0.0162(5) Uani 1 1 d . . .
C22 C 0.6045(2) 0.13327(10) 0.84887(15) 0.0190(5) Uani 1 1 d . . .
H22 H 0.5207 0.1336 0.8216 0.023 Uiso 1 1 calc R . .
C23 C 0.6659(2) 0.08264(10) 0.86559(16) 0.0229(5) Uani 1 1 d . . .
H23 H 0.6243 0.0480 0.8499 0.027 Uiso 1 1 calc R . .
C24 C 0.7897(2) 0.08206(10) 0.90571(15) 0.0216(5) Uani 1 1 d . . .
H24 H 0.8307 0.0468 0.9171 0.026 Uiso 1 1 calc R . .
C25 C 0.8534(2) 0.13173(10) 0.92908(14) 0.0180(5) Uani 1 1 d . . .
H25 H 0.9371 0.1310 0.9562 0.022 Uiso 1 1 calc R . .
C26 C 0.7910(2) 0.18264(9) 0.91160(14) 0.0156(5) Uani 1 1 d . . .
C27 C 0.68359(19) 0.06857(9) 0.13711(14) 0.0155(4) Uani 1 1 d . . .
H27 H 0.6012 0.0556 0.1349 0.019 Uiso 1 1 calc R . .
C28 C 0.72012(19) 0.12560(9) 0.14793(14) 0.0140(4) Uani 1 1 d . . .
C29 C 0.85032(19) 0.12737(9) 0.14814(14) 0.0136(4) Uani 1 1 d . . .
C30 C 0.92361(19) 0.17571(10) 0.15967(14) 0.0157(5) Uani 1 1 d . . .
H30 H 0.8828 0.2093 0.1746 0.019 Uiso 1 1 calc R . .
C31 C 1.0488(2) 0.18171(10) 0.15237(15) 0.0191(5) Uani 1 1 d . . .
H31 H 1.0810 0.2189 0.1622 0.023 Uiso 1 1 calc R . .
C32 C 1.1327(2) 0.14067(10) 0.13273(15) 0.0206(5) Uani 1 1 d . . .
H32 H 1.2132 0.1541 0.1277 0.025 Uiso 1 1 calc R . .
C33 C 1.1153(2) 0.08258(10) 0.11935(16) 0.0210(5) Uani 1 1 d . . .
H33 H 1.1856 0.0619 0.1071 0.025 Uiso 1 1 calc R . .
C34 C 1.0088(2) 0.05089(10) 0.12149(15) 0.0182(5) Uani 1 1 d . . .
H34 H 1.0175 0.0113 0.1125 0.022 Uiso 1 1 calc R . .
C35 C 0.89126(19) 0.06854(9) 0.13483(14) 0.0140(4) Uani 1 1 d . . .
C36 C 0.78496(19) 0.03345(9) 0.13002(14) 0.0150(4) Uani 1 1 d . . .
C37 C 0.63918(19) 0.17369(9) 0.15331(14) 0.0143(4) Uani 1 1 d . . .
C38 C 0.64625(19) 0.22694(9) 0.11757(14) 0.0146(4) Uani 1 1 d . . .
H38 H 0.7115 0.2387 0.0853 0.017 Uiso 1 1 calc R . .
C39 C 0.54624(19) 0.26342(9) 0.13313(14) 0.0143(4) Uani 1 1 d . . .
C40 C 0.5246(2) 0.31967(9) 0.10569(14) 0.0163(5) Uani 1 1 d . . .
H40 H 0.5815 0.3392 0.0735 0.020 Uiso 1 1 calc R . .
C41 C 0.4194(2) 0.34665(10) 0.12596(15) 0.0201(5) Uani 1 1 d . . .
H41 H 0.4047 0.3849 0.1077 0.024 Uiso 1 1 calc R . .
C42 C 0.3340(2) 0.31834(10) 0.17306(15) 0.0206(5) Uani 1 1 d . . .
H42 H 0.2623 0.3376 0.1862 0.025 Uiso 1 1 calc R . .
C43 C 0.3533(2) 0.26253(10) 0.20065(14) 0.0174(5) Uani 1 1 d . . .
H43 H 0.2954 0.2432 0.2322 0.021 Uiso 1 1 calc R . .
C44 C 0.45991(19) 0.23541(9) 0.18098(14) 0.0141(4) Uani 1 1 d . . .
C45 C 0.77886(19) -0.02772(9) 0.11477(14) 0.0145(4) Uani 1 1 d . . .
C46 C 0.8614(2) -0.06983(9) 0.14657(15) 0.0170(5) Uani 1 1 d . . .
H46 H 0.9388 -0.0628 0.1825 0.020 Uiso 1 1 calc R . .
C47 C 0.81707(19) -0.12571(9) 0.11923(14) 0.0149(4) Uani 1 1 d . . .
C48 C 0.8734(2) -0.17837(10) 0.13952(15) 0.0176(5) Uani 1 1 d . . .
H48 H 0.9515 -0.1804 0.1765 0.021 Uiso 1 1 calc R . .
C49 C 0.8150(2) -0.22727(10) 0.10563(15) 0.0202(5) Uani 1 1 d . . .
H49 H 0.8540 -0.2629 0.1183 0.024 Uiso 1 1 calc R . .
C50 C 0.6982(2) -0.22492(10) 0.05258(15) 0.0201(5) Uani 1 1 d . . .
H50 H 0.6596 -0.2590 0.0294 0.024 Uiso 1 1 calc R . .
C51 C 0.6389(2) -0.17386(10) 0.03368(15) 0.0182(5) Uani 1 1 d . . .
H51 H 0.5592 -0.1724 -0.0011 0.022 Uiso 1 1 calc R . .
C52 C 0.6988(2) -0.12438(10) 0.06687(14) 0.0158(5) Uani 1 1 d . . .
S1A S 0.98648(6) 0.47305(3) 0.82032(5) 0.0188(2) Uani 0.786(3) 1 d P . .
C12B C 0.98648(6) 0.47305(3) 0.82032(5) 0.0188(2) Uani 0.214(3) 1 d P . .
S2 S 0.85025(5) 0.25022(3) 0.93444(4) 0.01884(14) Uani 1 1 d . . .
S3 S 0.50612(5) 0.16615(2) 0.20836(4) 0.01582(13) Uani 1 1 d . . .
S4 S 0.64456(5) -0.05533(2) 0.05043(4) 0.01844(14) Uani 1 1 d . . .


_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
C1 C2 1.399(3) . ?
C1 C10 1.403(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(3) . ?
C2 C11 1.465(3) . ?
C3 C4 1.387(3) . ?
C3 C9 1.493(3) . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(3) . ?
C10 C19 1.467(3) . ?
C11 C12A 1.534(3) . ?
C11 S1A 1.757(2) . ?
C12A C13 1.536(3) . ?
C13 C14 1.396(3) . ?
C13 C18 1.416(3) . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(3) . ?
C17 H17 0.9500 . ?
C18 S1A 1.709(2) . ?
C19 C20 1.394(3) . ?
C19 S2 1.767(2) . ?
C20 C21 1.452(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 C26 1.411(3) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 S2 1.738(2) . ?
C27 C36 1.402(3) . ?
C27 C28 1.408(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.427(3) . ?
C28 C37 1.450(3) . ?
C29 C30 1.393(3) . ?
C29 C35 1.481(3) . ?
C30 C31 1.398(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.424(3) . ?
C36 C45 1.462(3) . ?
C37 C38 1.368(3) . ?
C37 S3 1.768(2) . ?
C38 C39 1.436(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(3) . ?
C39 C44 1.415(3) . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.404(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(3) . ?
C43 H43 0.9500 . ?
C44 S3 1.743(2) . ?
C45 C46 1.382(3) . ?
C45 S4 1.762(2) . ?
C46 C47 1.444(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.402(3) . ?
C47 C52 1.414(3) . ?
C48 C49 1.380(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.405(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 S4 1.741(2) . ?

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
C2 C1 C10 110.9(2) . . ?
C2 C1 H1 124.5 . . ?
C10 C1 H1 124.5 . . ?
C1 C2 C3 108.0(2) . . ?
C1 C2 C11 124.9(2) . . ?
C3 C2 C11 127.1(2) . . ?
C4 C3 C2 126.2(2) . . ?
C4 C3 C9 126.9(2) . . ?
C2 C3 C9 106.80(19) . . ?
C3 C4 C5 129.7(2) . . ?
C3 C4 H4 115.2 . . ?
C5 C4 H4 115.2 . . ?
C6 C5 C4 128.5(2) . . ?
C6 C5 H5 115.8 . . ?
C4 C5 H5 115.8 . . ?
C7 C6 C5 129.4(2) . . ?
C7 C6 H6 115.3 . . ?
C5 C6 H6 115.3 . . ?
C6 C7 C8 128.6(2) . . ?
C6 C7 H7 115.7 . . ?
C8 C7 H7 115.7 . . ?
C9 C8 C7 130.1(2) . . ?
C9 C8 H8 115.0 . . ?
C7 C8 H8 115.0 . . ?
C8 C9 C10 127.0(2) . . ?
C8 C9 C3 126.4(2) . . ?
C10 C9 C3 106.55(19) . . ?
C1 C10 C9 107.7(2) . . ?
C1 C10 C19 124.1(2) . . ?
C9 C10 C19 128.1(2) . . ?
C2 C11 C12A 125.68(19) . . ?
C2 C11 S1A 117.92(17) . . ?
C12A C11 S1A 116.40(16) . . ?
C11 C12A C13 101.43(19) . . ?
C14 C13 C18 119.2(2) . . ?
C14 C13 C12A 124.1(2) . . ?
C18 C13 C12A 116.7(2) . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 S1A 125.40(19) . . ?
C13 C18 S1A 113.69(18) . . ?
C20 C19 C10 130.4(2) . . ?
C20 C19 S2 112.02(17) . . ?
C10 C19 S2 117.45(16) . . ?
C19 C20 C21 111.8(2) . . ?
C19 C20 H20 124.1 . . ?
C21 C20 H20 124.1 . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 C20 128.3(2) . . ?
C26 C21 C20 112.8(2) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C25 C26 C21 121.7(2) . . ?
C25 C26 S2 126.67(17) . . ?
C21 C26 S2 111.59(17) . . ?
C36 C27 C28 110.99(19) . . ?
C36 C27 H27 124.5 . . ?
C28 C27 H27 124.5 . . ?
C27 C28 C29 107.30(19) . . ?
C27 C28 C37 126.06(19) . . ?
C29 C28 C37 126.58(19) . . ?
C30 C29 C28 125.8(2) . . ?
C30 C29 C35 127.22(19) . . ?
C28 C29 C35 107.03(18) . . ?
C29 C30 C31 129.0(2) . . ?
C29 C30 H30 115.5 . . ?
C31 C30 H30 115.5 . . ?
C32 C31 C30 128.9(2) . . ?
C32 C31 H31 115.6 . . ?
C30 C31 H31 115.6 . . ?
C31 C32 C33 129.2(2) . . ?
C31 C32 H32 115.4 . . ?
C33 C32 H32 115.4 . . ?
C34 C33 C32 128.7(2) . . ?
C34 C33 H33 115.7 . . ?
C32 C33 H33 115.7 . . ?
C33 C34 C35 129.6(2) . . ?
C33 C34 H34 115.2 . . ?
C35 C34 H34 115.2 . . ?
C34 C35 C36 125.8(2) . . ?
C34 C35 C29 127.0(2) . . ?
C36 C35 C29 106.99(18) . . ?
C27 C36 C35 107.66(19) . . ?
C27 C36 C45 125.16(19) . . ?
C35 C36 C45 127.1(2) . . ?
C38 C37 C28 129.2(2) . . ?
C38 C37 S3 111.07(16) . . ?
C28 C37 S3 119.63(16) . . ?
C37 C38 C39 114.02(19) . . ?
C37 C38 H38 123.0 . . ?
C39 C38 H38 123.0 . . ?
C40 C39 C44 119.1(2) . . ?
C40 C39 C38 128.9(2) . . ?
C44 C39 C38 111.94(19) . . ?
C41 C40 C39 119.3(2) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 121.0(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 118.4(2) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C43 C44 C39 121.4(2) . . ?
C43 C44 S3 127.49(17) . . ?
C39 C44 S3 111.07(16) . . ?
C46 C45 C36 130.18(19) . . ?
C46 C45 S4 112.05(16) . . ?
C36 C45 S4 117.70(15) . . ?
C45 C46 C47 112.6(2) . . ?
C45 C46 H46 123.7 . . ?
C47 C46 H46 123.7 . . ?
C48 C47 C52 118.7(2) . . ?
C48 C47 C46 129.0(2) . . ?
C52 C47 C46 112.3(2) . . ?
C49 C48 C47 119.8(2) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 118.4(2) . . ?
C50 C51 H51 120.8 . . ?
C52 C51 H51 120.8 . . ?
C51 C52 C47 121.6(2) . . ?
C51 C52 S4 126.89(17) . . ?
C47 C52 S4 111.52(16) . . ?
C18 S1A C11 91.72(11) . . ?
C26 S2 C19 91.77(11) . . ?
C44 S3 C37 91.88(10) . . ?
C52 S4 C45 91.57(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -0.9(2) . . . . ?
C10 C1 C2 C11 -178.50(19) . . . . ?
C1 C2 C3 C4 -175.2(2) . . . . ?
C11 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C9 1.4(2) . . . . ?
C11 C2 C3 C9 179.0(2) . . . . ?
C2 C3 C4 C5 -177.1(2) . . . . ?
C9 C3 C4 C5 7.0(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C7 -2.5(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C9 2.5(4) . . . . ?
C7 C8 C9 C10 178.6(2) . . . . ?
C7 C8 C9 C3 1.7(4) . . . . ?
C4 C3 C9 C8 -7.5(3) . . . . ?
C2 C3 C9 C8 175.9(2) . . . . ?
C4 C3 C9 C10 175.1(2) . . . . ?
C2 C3 C9 C10 -1.4(2) . . . . ?
C2 C1 C10 C9 -0.1(2) . . . . ?
C2 C1 C10 C19 179.86(19) . . . . ?
C8 C9 C10 C1 -176.4(2) . . . . ?
C3 C9 C10 C1 0.9(2) . . . . ?
C8 C9 C10 C19 3.7(4) . . . . ?
C3 C9 C10 C19 -179.00(19) . . . . ?
C1 C2 C11 C12A -146.4(2) . . . . ?
C3 C2 C11 C12A 36.4(3) . . . . ?
C1 C2 C11 S1A 32.8(3) . . . . ?
C3 C2 C11 S1A -144.37(19) . . . . ?
C2 C11 C12A C13 -178.14(19) . . . . ?
S1A C11 C12A C13 2.66(19) . . . . ?
C11 C12A C13 C14 176.4(2) . . . . ?
C11 C12A C13 C18 -2.2(2) . . . . ?
C18 C13 C14 C15 0.2(3) . . . . ?
C12A C13 C14 C15 -178.29(19) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 -0.8(3) . . . . ?
C16 C17 C18 S1A 177.11(17) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C12A C13 C18 C17 179.06(18) . . . . ?
C14 C13 C18 S1A -177.69(16) . . . . ?
C12A C13 C18 S1A 1.0(2) . . . . ?
C1 C10 C19 C20 -154.0(2) . . . . ?
C9 C10 C19 C20 25.9(4) . . . . ?
C1 C10 C19 S2 22.2(3) . . . . ?
C9 C10 C19 S2 -157.91(18) . . . . ?
C10 C19 C20 C21 176.5(2) . . . . ?
S2 C19 C20 C21 0.2(2) . . . . ?
C19 C20 C21 C22 -179.3(2) . . . . ?
C19 C20 C21 C26 -0.5(3) . . . . ?
C26 C21 C22 C23 0.8(3) . . . . ?
C20 C21 C22 C23 179.4(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.3(3) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C21 0.7(3) . . . . ?
C24 C25 C26 S2 -179.96(17) . . . . ?
C22 C21 C26 C25 -1.1(3) . . . . ?
C20 C21 C26 C25 -179.97(19) . . . . ?
C22 C21 C26 S2 179.49(16) . . . . ?
C20 C21 C26 S2 0.6(2) . . . . ?
C36 C27 C28 C29 -0.2(2) . . . . ?
C36 C27 C28 C37 177.09(19) . . . . ?
C27 C28 C29 C30 -178.25(19) . . . . ?
C37 C28 C29 C30 4.5(3) . . . . ?
C27 C28 C29 C35 1.2(2) . . . . ?
C37 C28 C29 C35 -176.06(19) . . . . ?
C28 C29 C30 C31 -173.5(2) . . . . ?
C35 C29 C30 C31 7.1(4) . . . . ?
C29 C30 C31 C32 -0.8(4) . . . . ?
C30 C31 C32 C33 -3.2(4) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C33 C34 C35 2.0(4) . . . . ?
C33 C34 C35 C36 175.6(2) . . . . ?
C33 C34 C35 C29 1.6(4) . . . . ?
C30 C29 C35 C34 -7.4(3) . . . . ?
C28 C29 C35 C34 173.2(2) . . . . ?
C30 C29 C35 C36 177.7(2) . . . . ?
C28 C29 C35 C36 -1.8(2) . . . . ?
C28 C27 C36 C35 -0.9(2) . . . . ?
C28 C27 C36 C45 -177.56(19) . . . . ?
C34 C35 C36 C27 -173.4(2) . . . . ?
C29 C35 C36 C27 1.7(2) . . . . ?
C34 C35 C36 C45 3.2(3) . . . . ?
C29 C35 C36 C45 178.19(19) . . . . ?
C27 C28 C37 C38 -142.1(2) . . . . ?
C29 C28 C37 C38 34.7(3) . . . . ?
C27 C28 C37 S3 35.0(3) . . . . ?
C29 C28 C37 S3 -148.25(18) . . . . ?
C28 C37 C38 C39 177.44(19) . . . . ?
S3 C37 C38 C39 0.2(2) . . . . ?
C37 C38 C39 C40 -179.5(2) . . . . ?
C37 C38 C39 C44 -1.3(3) . . . . ?
C44 C39 C40 C41 0.0(3) . . . . ?
C38 C39 C40 C41 178.1(2) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C42 C43 C44 C39 -0.7(3) . . . . ?
C42 C43 C44 S3 179.65(16) . . . . ?
C40 C39 C44 C43 0.5(3) . . . . ?
C38 C39 C44 C43 -177.89(18) . . . . ?
C40 C39 C44 S3 -179.81(15) . . . . ?
C38 C39 C44 S3 1.8(2) . . . . ?
C27 C36 C45 C46 -146.2(2) . . . . ?
C35 C36 C45 C46 37.9(4) . . . . ?
C27 C36 C45 S4 30.7(3) . . . . ?
C35 C36 C45 S4 -145.30(18) . . . . ?
C36 C45 C46 C47 177.0(2) . . . . ?
S4 C45 C46 C47 0.0(2) . . . . ?
C45 C46 C47 C48 -178.8(2) . . . . ?
C45 C46 C47 C52 -0.5(3) . . . . ?
C52 C47 C48 C49 2.3(3) . . . . ?
C46 C47 C48 C49 -179.5(2) . . . . ?
C47 C48 C49 C50 -1.4(3) . . . . ?
C48 C49 C50 C51 -0.5(3) . . . . ?
C49 C50 C51 C52 1.4(3) . . . . ?
C50 C51 C52 C47 -0.4(3) . . . . ?
C50 C51 C52 S4 178.76(17) . . . . ?
C48 C47 C52 C51 -1.4(3) . . . . ?
C46 C47 C52 C51 -179.87(19) . . . . ?
C48 C47 C52 S4 179.31(16) . . . . ?
C46 C47 C52 S4 0.8(2) . . . . ?
C17 C18 S1A C11 -177.4(2) . . . . ?
C13 C18 S1A C11 0.62(17) . . . . ?
C2 C11 S1A C18 178.66(17) . . . . ?
C12A C11 S1A C18 -2.07(16) . . . . ?
C25 C26 S2 C19 -179.8(2) . . . . ?
C21 C26 S2 C19 -0.43(17) . . . . ?
C20 C19 S2 C26 0.14(17) . . . . ?
C10 C19 S2 C26 -176.74(17) . . . . ?
C43 C44 S3 C37 178.21(19) . . . . ?
C39 C44 S3 C37 -1.43(16) . . . . ?
C38 C37 S3 C44 0.72(16) . . . . ?
C28 C37 S3 C44 -176.84(16) . . . . ?
C51 C52 S4 C45 -180.0(2) . . . . ?
C47 C52 S4 C45 -0.71(17) . . . . ?
C46 C45 S4 C52 0.41(17) . . . . ?
C36 C45 S4 C52 -176.97(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 943617'
