# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_a14460
#TrackingRef 'a14460.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 O4 S1'
_chemical_formula_sum            'C50 H28 O4 S'
_chemical_formula_weight         724.78

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'

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

_cell_length_a                   10.544(5)
_cell_length_b                   36.761(17)
_cell_length_c                   5.8903(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.277(16)
_cell_angle_gamma                90.00
_cell_volume                     2239.1(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow-brown'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_T_max  0.9989
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7680
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1898
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.11
_reflns_number_total             2014
_reflns_number_gt                684
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2014
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2180
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2504
_refine_ls_wR_factor_gt          0.2048
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004

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 1.0000 0.67153(18) 0.5000 0.040(2) Uani 1 2 d S . .
H1 H 1.0000 0.6457 0.5000 0.048 Uiso 1 2 calc SR . .
C2 C 0.9327(5) 0.69049(12) 0.6427(10) 0.0419(15) Uani 1 1 d . . .
H2 H 0.8880 0.6777 0.7433 0.050 Uiso 1 1 calc R . .
C3 C 0.9312(5) 0.72777(12) 0.6374(9) 0.0358(14) Uani 1 1 d . . .
H3 H 0.8817 0.7405 0.7302 0.043 Uiso 1 1 calc R . .
C4 C 1.0000 0.74740(17) 0.5000 0.0289(18) Uani 1 2 d S . .
C5 C 1.0000 0.78838(15) 0.5000 0.0309(19) Uani 1 2 d S . .
C6 C 0.9284(5) 0.80711(11) 0.3123(9) 0.0332(13) Uani 1 1 d . . .
C7 C 0.8543(5) 0.79019(13) 0.1149(9) 0.0387(15) Uani 1 1 d . . .
H7 H 0.8531 0.7644 0.1098 0.046 Uiso 1 1 calc R . .
C8 C 0.7854(5) 0.80829(12) -0.0661(9) 0.0406(15) Uani 1 1 d . . .
H8 H 0.7367 0.7954 -0.1936 0.049 Uiso 1 1 calc R . .
C9 C 0.7859(5) 0.84720(13) -0.0652(10) 0.0484(17) Uani 1 1 d . . .
H9 H 0.7383 0.8600 -0.1942 0.058 Uiso 1 1 calc R . .
C10 C 0.8527(5) 0.86583(12) 0.1155(9) 0.0395(16) Uani 1 1 d . . .
H10 H 0.8508 0.8917 0.1146 0.047 Uiso 1 1 calc R . .
C11 C 0.9274(5) 0.84675(12) 0.3111(10) 0.0339(14) Uani 1 1 d . . .
C12 C 1.0000 0.86501(17) 0.5000 0.043(2) Uani 1 2 d S . .
C13 C 1.0000 0.9052(2) 0.5000 0.043(2) Uani 1 2 d S . .
O1 O 0.9228(17) 0.9181(4) 0.681(3) 0.045(4) Uani 0.50 1 d P . .
C16 C 0.9653(6) 0.97385(18) 0.5765(11) 0.068(2) Uani 1 1 d . . .
O2 O 0.8513(9) 0.9613(2) 0.8731(17) 0.079(3) Uani 0.50 1 d P . .
C14 C 0.946(3) 0.9260(6) 0.603(4) 0.040(6) Uani 0.50 1 d P . .
H14 H 0.8764 0.9102 0.6168 0.048 Uiso 0.50 1 d PR . .
C15 C 0.9110(13) 0.9552(3) 0.720(3) 0.059(4) Uani 0.50 1 d P . .
S1 S 0.8897(5) 1.0000 0.7072(9) 0.0611(15) Uani 0.50 2 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.056(5) 0.015(4) 0.044(6) 0.000 -0.003(4) 0.000
C2 0.055(4) 0.018(3) 0.052(4) 0.005(3) 0.009(3) -0.007(2)
C3 0.048(3) 0.020(3) 0.039(4) -0.002(3) 0.008(3) 0.000(2)
C4 0.031(4) 0.028(4) 0.029(5) 0.000 0.008(4) 0.000
C5 0.046(5) 0.003(3) 0.040(5) 0.000 -0.001(4) 0.000
C6 0.046(3) 0.008(2) 0.044(4) -0.008(3) 0.007(3) -0.001(2)
C7 0.047(3) 0.018(3) 0.052(4) -0.004(3) 0.012(3) -0.002(2)
C8 0.053(4) 0.021(3) 0.042(4) 0.004(3) -0.005(3) 0.000(2)
C9 0.055(4) 0.032(3) 0.055(5) 0.012(3) 0.005(3) 0.005(3)
C10 0.049(4) 0.019(3) 0.042(4) -0.001(3) -0.012(3) -0.001(2)
C11 0.038(3) 0.024(3) 0.037(4) -0.005(3) 0.001(3) -0.002(2)
C12 0.048(5) 0.019(4) 0.060(7) 0.000 0.004(5) 0.000
C13 0.057(6) 0.013(4) 0.055(7) 0.000 0.003(5) 0.000
O1 0.062(7) 0.017(7) 0.059(12) -0.011(6) 0.018(7) -0.008(5)
C16 0.067(5) 0.072(4) 0.065(6) 0.031(4) 0.016(4) 0.019(3)
O2 0.118(8) 0.032(5) 0.106(8) 0.000(5) 0.069(7) 0.005(5)
C14 0.053(12) 0.021(10) 0.050(16) 0.004(9) 0.019(9) -0.008(7)
C15 0.078(10) 0.012(6) 0.080(12) -0.005(7) 0.000(9) -0.004(6)
S1 0.093(4) 0.021(2) 0.078(4) 0.000 0.040(3) 0.000

_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 1.389(5) 2_756 ?
C1 C2 1.389(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C3 1.390(5) 2_756 ?
C4 C5 1.506(8) . ?
C5 C6 1.393(5) 2_756 ?
C5 C6 1.393(5) . ?
C6 C7 1.412(6) . ?
C6 C11 1.457(6) . ?
C7 C8 1.343(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.430(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.344(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.444(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C12 C11 1.393(5) 2_756 ?
C12 C13 1.478(9) . ?
C13 C14 1.19(3) 2_756 ?
C13 C14 1.19(3) . ?
C13 O1 1.538(15) 2_756 ?
C13 O1 1.538(15) . ?
C13 H14 1.5983 . ?
O1 C14 0.63(2) . ?
O1 C15 1.391(19) . ?
O1 H14 0.6284 . ?
C16 C16 1.268(12) 2_756 ?
C16 C15 1.307(15) . ?
C16 S1 1.547(6) . ?
C16 C14 1.78(2) . ?
C16 C16 1.923(13) 6_575 ?
O2 C15 1.215(16) . ?
O2 S1 1.816(9) . ?
C14 C15 1.36(3) . ?
C14 C14 1.83(4) 2_756 ?
C14 H14 0.9500 . ?
C15 S1 1.663(11) . ?
S1 C16 1.547(6) 6_575 ?
S1 C15 1.663(11) 6_575 ?
S1 O2 1.816(9) 6_575 ?

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 C2 119.7(7) 2_756 . ?
C2 C1 H1 120.1 2_756 . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.8(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C3 117.4(6) 2_756 . ?
C3 C4 C5 121.3(3) 2_756 . ?
C3 C4 C5 121.3(3) . . ?
C6 C5 C6 120.7(6) 2_756 . ?
C6 C5 C4 119.6(3) 2_756 . ?
C6 C5 C4 119.6(3) . . ?
C5 C6 C7 124.2(4) . . ?
C5 C6 C11 120.0(5) . . ?
C7 C6 C11 115.7(5) . . ?
C8 C7 C6 124.2(5) . . ?
C8 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 122.1(4) . . ?
C12 C11 C6 118.4(5) . . ?
C10 C11 C6 119.5(5) . . ?
C11 C12 C11 122.4(6) . 2_756 ?
C11 C12 C13 118.8(3) . . ?
C11 C12 C13 118.8(3) 2_756 . ?
C14 C13 C14 100.0(18) 2_756 . ?
C14 C13 C12 130.0(9) 2_756 . ?
C14 C13 C12 130.0(9) . . ?
C14 C13 O1 22.4(11) 2_756 2_756 ?
C14 C13 O1 121.9(10) . 2_756 ?
C12 C13 O1 108.0(5) . 2_756 ?
C14 C13 O1 121.9(10) 2_756 . ?
C14 C13 O1 22.4(11) . . ?
C12 C13 O1 108.0(5) . . ?
O1 C13 O1 144.0(10) 2_756 . ?
C14 C13 H14 131.2 2_756 . ?
C14 C13 H14 36.2 . . ?
C12 C13 H14 96.6 . . ?
O1 C13 H14 148.2 2_756 . ?
O1 C13 H14 23.0 . . ?
C14 O1 C15 74(4) . . ?
C14 O1 C13 46(4) . . ?
C15 O1 C13 119.7(11) . . ?
C14 O1 H14 98.1 . . ?
C15 O1 H14 118.0 . . ?
C13 O1 H14 83.9 . . ?
C16 C16 C15 148.1(7) 2_756 . ?
C16 C16 S1 141.2(3) 2_756 . ?
C15 C16 S1 70.7(6) . . ?
C16 C16 C14 99.0(7) 2_756 . ?
C15 C16 C14 49.5(9) . . ?
S1 C16 C14 119.3(8) . . ?
C16 C16 C16 90.000(4) 2_756 6_575 ?
C15 C16 C16 121.7(7) . 6_575 ?
S1 C16 C16 51.6(3) . 6_575 ?
C14 C16 C16 170.9(7) . 6_575 ?
C15 O2 S1 62.9(7) . . ?
O1 C14 C13 112(4) . . ?
O1 C14 C15 79(4) . . ?
C13 C14 C15 165(2) . . ?
O1 C14 C16 126(4) . . ?
C13 C14 C16 120.9(12) . . ?
C15 C14 C16 46.8(10) . . ?
O1 C14 C14 150(4) . 2_756 ?
C13 C14 C14 40.0(9) . 2_756 ?
C15 C14 C14 127.1(11) . 2_756 ?
C16 C14 C14 81.0(7) . 2_756 ?
O1 C14 H14 40.9 . . ?
C13 C14 H14 95.9 . . ?
C15 C14 H14 98.7 . . ?
C16 C14 H14 135.7 . . ?
C14 C14 H14 130.4 2_756 . ?
O2 C15 C16 137.6(11) . . ?
O2 C15 C14 138.6(14) . . ?
C16 C15 C14 83.6(13) . . ?
O2 C15 O1 112.4(13) . . ?
C16 C15 O1 109.9(14) . . ?
C14 C15 O1 26.4(9) . . ?
O2 C15 S1 76.5(8) . . ?
C16 C15 S1 61.4(5) . . ?
C14 C15 S1 143.3(15) . . ?
O1 C15 S1 167.9(14) . . ?
C16 S1 C16 76.9(6) . 6_575 ?
C16 S1 C15 124.2(9) . 6_575 ?
C16 S1 C15 47.9(6) 6_575 6_575 ?
C16 S1 C15 47.9(6) . . ?
C16 S1 C15 124.2(9) 6_575 . ?
C15 S1 C15 164.6(10) 6_575 . ?
C16 S1 O2 161.0(5) . 6_575 ?
C16 S1 O2 88.4(4) 6_575 6_575 ?
C15 S1 O2 40.6(6) 6_575 6_575 ?
C15 S1 O2 142.5(9) . 6_575 ?
C16 S1 O2 88.4(4) . . ?
C16 S1 O2 161.0(5) 6_575 . ?
C15 S1 O2 142.5(9) 6_575 . ?
C15 S1 O2 40.6(6) . . ?
O2 S1 O2 103.2(6) 6_575 . ?

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
C2 C1 C2 C3 1.4(3) 2_756 . . . ?
C1 C2 C3 C4 -2.8(7) . . . . ?
C2 C3 C4 C3 1.4(4) . . . 2_756 ?
C2 C3 C4 C5 -178.6(4) . . . . ?
C3 C4 C5 C6 -105.5(3) 2_756 . . 2_756 ?
C3 C4 C5 C6 74.5(3) . . . 2_756 ?
C3 C4 C5 C6 74.5(3) 2_756 . . . ?
C3 C4 C5 C6 -105.5(3) . . . . ?
C6 C5 C6 C7 179.5(5) 2_756 . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C6 C5 C6 C11 -0.2(3) 2_756 . . . ?
C4 C5 C6 C11 179.8(3) . . . . ?
C5 C6 C7 C8 -179.9(4) . . . . ?
C11 C6 C7 C8 -0.2(7) . . . . ?
C6 C7 C8 C9 0.5(8) . . . . ?
C7 C8 C9 C10 -1.0(8) . . . . ?
C8 C9 C10 C11 1.1(8) . . . . ?
C9 C10 C11 C12 178.8(4) . . . . ?
C9 C10 C11 C6 -0.8(8) . . . . ?
C5 C6 C11 C12 0.5(7) . . . . ?
C7 C6 C11 C12 -179.3(4) . . . . ?
C5 C6 C11 C10 -179.9(4) . . . . ?
C7 C6 C11 C10 0.3(7) . . . . ?
C10 C11 C12 C11 -179.8(6) . . . 2_756 ?
C6 C11 C12 C11 -0.2(3) . . . 2_756 ?
C10 C11 C12 C13 0.2(5) . . . . ?
C6 C11 C12 C13 179.8(3) . . . . ?
C11 C12 C13 C14 -75.8(19) . . . 2_756 ?
C11 C12 C13 C14 104.2(19) 2_756 . . 2_756 ?
C11 C12 C13 C14 104.2(19) . . . . ?
C11 C12 C13 C14 -75.8(19) 2_756 . . . ?
C11 C12 C13 O1 -71.0(8) . . . 2_756 ?
C11 C12 C13 O1 109.0(8) 2_756 . . 2_756 ?
C11 C12 C13 O1 109.0(8) . . . . ?
C11 C12 C13 O1 -71.0(8) 2_756 . . . ?
C14 C13 O1 C14 14(7) 2_756 . . . ?
C12 C13 O1 C14 -170(5) . . . . ?
O1 C13 O1 C14 10(5) 2_756 . . . ?
C14 C13 O1 C15 3(3) 2_756 . . . ?
C14 C13 O1 C15 -11(4) . . . . ?
C12 C13 O1 C15 178.2(12) . . . . ?
O1 C13 O1 C15 -1.8(13) 2_756 . . . ?
C15 O1 C14 C13 170(4) . . . . ?
C13 O1 C14 C15 -170(4) . . . . ?
C15 O1 C14 C16 4(4) . . . . ?
C13 O1 C14 C16 -166(8) . . . . ?
C15 O1 C14 C14 154(11) . . . 2_756 ?
C13 O1 C14 C14 -16(7) . . . 2_756 ?
C14 C13 C14 O1 -168(6) 2_756 . . . ?
C12 C13 C14 O1 12(6) . . . . ?
O1 C13 C14 O1 -173(4) 2_756 . . . ?
C14 C13 C14 C15 -32(8) 2_756 . . . ?
C12 C13 C14 C15 148(8) . . . . ?
O1 C13 C14 C15 -38(11) 2_756 . . . ?
O1 C13 C14 C15 136(14) . . . . ?
C14 C13 C14 C16 -1.4(8) 2_756 . . . ?
C12 C13 C14 C16 178.6(8) . . . . ?
O1 C13 C14 C16 -7(4) 2_756 . . . ?
O1 C13 C14 C16 166(7) . . . . ?
C12 C13 C14 C14 180.00(3) . . . 2_756 ?
O1 C13 C14 C14 -5(3) 2_756 . . 2_756 ?
O1 C13 C14 C14 168(6) . . . 2_756 ?
C16 C16 C14 O1 169(6) 2_756 . . . ?
C15 C16 C14 O1 -5(5) . . . . ?
S1 C16 C14 O1 -18(7) . . . . ?
C16 C16 C14 O1 -22(12) 6_575 . . . ?
C16 C16 C14 C13 4(3) 2_756 . . . ?
C15 C16 C14 C13 -170(3) . . . . ?
S1 C16 C14 C13 178.0(17) . . . . ?
C16 C16 C14 C13 173(4) 6_575 . . . ?
C16 C16 C14 C15 174.1(13) 2_756 . . . ?
S1 C16 C14 C15 -12.2(16) . . . . ?
C16 C16 C14 C15 -17(7) 6_575 . . . ?
C16 C16 C14 C14 3(2) 2_756 . . 2_756 ?
C15 C16 C14 C14 -171(3) . . . 2_756 ?
S1 C16 C14 C14 177.1(13) . . . 2_756 ?
C16 C16 C14 C14 172(4) 6_575 . . 2_756 ?
S1 O2 C15 C16 6.4(15) . . . . ?
S1 O2 C15 C14 -167(3) . . . . ?
S1 O2 C15 O1 -171.5(14) . . . . ?
C16 C16 C15 O2 173.2(16) 2_756 . . . ?
S1 C16 C15 O2 -7.0(16) . . . . ?
C14 C16 C15 O2 -176(3) . . . . ?
C16 C16 C15 O2 1(2) 6_575 . . . ?
C16 C16 C15 C14 -11(2) 2_756 . . . ?
S1 C16 C15 C14 168.7(15) . . . . ?
C16 C16 C15 C14 176.9(13) 6_575 . . . ?
C16 C16 C15 O1 -9(3) 2_756 . . . ?
S1 C16 C15 O1 170.8(13) . . . . ?
C14 C16 C15 O1 2(2) . . . . ?
C16 C16 C15 O1 179.0(10) 6_575 . . . ?
C16 C16 C15 S1 -180(2) 2_756 . . . ?
C14 C16 C15 S1 -168.7(15) . . . . ?
C16 C16 C15 S1 8.2(6) 6_575 . . . ?
O1 C14 C15 O2 -9(6) . . . . ?
C13 C14 C15 O2 -147(8) . . . . ?
C16 C14 C15 O2 176(3) . . . . ?
C14 C14 C15 O2 -173(2) 2_756 . . . ?
O1 C14 C15 C16 176(4) . . . . ?
C13 C14 C15 C16 37(9) . . . . ?
C14 C14 C15 C16 12(3) 2_756 . . . ?
C13 C14 C15 O1 -139(13) . . . . ?
C16 C14 C15 O1 -176(4) . . . . ?
C14 C14 C15 O1 -164(7) 2_756 . . . ?
O1 C14 C15 S1 -168(3) . . . . ?
C13 C14 C15 S1 54(11) . . . . ?
C16 C14 C15 S1 17(2) . . . . ?
C14 C14 C15 S1 28(5) 2_756 . . . ?
C14 O1 C15 O2 174(4) . . . . ?
C13 O1 C15 O2 -177.7(13) . . . . ?
C14 O1 C15 C16 -5(5) . . . . ?
C13 O1 C15 C16 3.9(19) . . . . ?
C13 O1 C15 C14 9(3) . . . . ?
C14 O1 C15 S1 38(9) . . . . ?
C13 O1 C15 S1 46(7) . . . . ?
C16 C16 S1 C16 -9.1(15) 2_756 . . 6_575 ?
C15 C16 S1 C16 171.1(6) . . . 6_575 ?
C14 C16 S1 C16 -179.0(11) . . . 6_575 ?
C16 C16 S1 C15 -17.0(16) 2_756 . . 6_575 ?
C15 C16 S1 C15 163.2(12) . . . 6_575 ?
C14 C16 S1 C15 173.0(13) . . . 6_575 ?
C16 C16 S1 C15 -7.9(6) 6_575 . . 6_575 ?
C16 C16 S1 C15 179.8(17) 2_756 . . . ?
C14 C16 S1 C15 9.8(13) . . . . ?
C16 C16 S1 C15 -171.1(6) 6_575 . . . ?
C16 C16 S1 O2 -49(2) 2_756 . . 6_575 ?
C15 C16 S1 O2 131.3(16) . . . 6_575 ?
C14 C16 S1 O2 141.1(18) . . . 6_575 ?
C16 C16 S1 O2 -39.9(14) 6_575 . . 6_575 ?
C16 C16 S1 O2 -177.0(13) 2_756 . . . ?
C15 C16 S1 O2 3.2(7) . . . . ?
C14 C16 S1 O2 13.0(12) . . . . ?
C16 C16 S1 O2 -168.0(5) 6_575 . . . ?
O2 C15 S1 C16 175.1(11) . . . . ?
C14 C15 S1 C16 -19(2) . . . . ?
O1 C15 S1 C16 -46(6) . . . . ?
O2 C15 S1 C16 164.7(7) . . . 6_575 ?
C16 C15 S1 C16 -10.5(8) . . . 6_575 ?
C14 C15 S1 C16 -29(3) . . . 6_575 ?
O1 C15 S1 C16 -56(6) . . . 6_575 ?
O2 C15 S1 C15 111(5) . . . 6_575 ?
C16 C15 S1 C15 -64(5) . . . 6_575 ?
C14 C15 S1 C15 -83(5) . . . 6_575 ?
O1 C15 S1 C15 -110(6) . . . 6_575 ?
O2 C15 S1 O2 18.8(12) . . . 6_575 ?
C16 C15 S1 O2 -156.3(9) . . . 6_575 ?
C14 C15 S1 O2 -175(2) . . . 6_575 ?
O1 C15 S1 O2 158(6) . . . 6_575 ?
C16 C15 S1 O2 -175.1(11) . . . . ?
C14 C15 S1 O2 166(3) . . . . ?
O1 C15 S1 O2 139(7) . . . . ?
C15 O2 S1 C16 -3.6(8) . . . . ?
C15 O2 S1 C16 -42.2(19) . . . 6_575 ?
C15 O2 S1 C15 -155.9(15) . . . 6_575 ?
C15 O2 S1 O2 -168.4(7) . . . 6_575 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.11
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 919160'
#######################################################################
#
#                 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_i14027
#TrackingRef 'i14027.cif'


#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C40 H26 O5 S2'
_chemical_formula_sum            'C40 H26 O5 S2'
_chemical_formula_weight         650.73

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.933(5)
_cell_length_b                   13.5190(17)
_cell_length_c                   11.8390(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.100(12)
_cell_angle_gamma                90
_cell_volume                     5896.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    1019
_cell_measurement_theta_min      3.1426
_cell_measurement_theta_max      29.8414

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2704
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.85673
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4875
_diffrn_orient_matrix_ub_11      0.0122551
_diffrn_orient_matrix_ub_12      -0.0024451
_diffrn_orient_matrix_ub_13      0.0488247
_diffrn_orient_matrix_ub_21      -0.0148205
_diffrn_orient_matrix_ub_22      -0.0014324
_diffrn_orient_matrix_ub_23      0.0348746
_diffrn_orient_matrix_ub_31      -0.0001745
_diffrn_orient_matrix_ub_32      -0.0523709
_diffrn_orient_matrix_ub_33      -0.0033021
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.1992
_diffrn_reflns_av_unetI/netI     0.2434
_diffrn_reflns_number            36817
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.916
_reflns_number_total             7925
_reflns_number_gt                3429
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7925
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.2348
_refine_ls_wR_factor_gt          0.1762
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.25570(3) 0.37459(9) 0.06792(10) 0.0195(3) Uani 1 1 d . . .
S2 S 0.30092(3) 0.13711(10) -0.33431(10) 0.0228(3) Uani 1 1 d . . .
O1 O 0.30509(9) 0.1830(3) -0.2192(3) 0.0297(9) Uani 1 1 d . . .
O3 O 0.30362(9) 0.4396(3) -0.3066(3) 0.0271(9) Uani 1 1 d . . .
O4 O 0.34307(9) 0.3995(2) -0.1658(3) 0.0197(8) Uani 1 1 d . . .
O9 O 0.22716(9) 0.3983(3) -0.3484(3) 0.0246(8) Uani 1 1 d . . .
O10 O 0.18166(8) 0.3917(2) -0.2390(3) 0.0189(7) Uani 1 1 d . . .
C1 C 0.29062(13) 0.3856(3) -0.0173(4) 0.0164(10) Uani 1 1 d . . .
C2 C 0.28023(12) 0.3966(3) -0.1303(4) 0.0151(10) Uani 1 1 d . . .
C3 C 0.30726(13) 0.4131(4) -0.2102(4) 0.0199(11) Uani 1 1 d . . .
C5 C 0.35288(12) 0.3823(3) -0.0536(4) 0.0130(10) Uani 1 1 d . . .
C6 C 0.32821(12) 0.3791(3) 0.0228(4) 0.0185(11) Uani 1 1 d . . .
H6 H 0.3351 0.3727 0.0996 0.022 Uiso 1 1 calc R . .
C7 C 0.22532(13) 0.3828(3) -0.0468(4) 0.0156(10) Uani 1 1 d . . .
C8 C 0.24086(13) 0.3946(3) -0.1476(4) 0.0151(10) Uani 1 1 d . . .
C9 C 0.21850(13) 0.3964(3) -0.2520(4) 0.0173(10) Uani 1 1 d . . .
C11 C 0.16627(12) 0.3798(3) -0.1369(4) 0.0141(10) Uani 1 1 d . . .
C12 C 0.18669(13) 0.3752(3) -0.0405(4) 0.0174(10) Uani 1 1 d . . .
H12 H 0.1765 0.3673 0.0284 0.021 Uiso 1 1 calc R . .
C13 C 0.39242(12) 0.3732(3) -0.0298(3) 0.0117(9) Uani 1 1 d . . .
C14 C 0.39448(13) 0.5244(3) 0.0917(4) 0.0188(11) Uani 1 1 d . . .
H14 H 0.3694 0.5314 0.0825 0.023 Uiso 1 1 calc R . .
C15 C 0.41423(14) 0.5914(4) 0.1540(4) 0.0223(11) Uani 1 1 d . . .
H15 H 0.4026 0.6445 0.1858 0.027 Uiso 1 1 calc R . .
C16 C 0.45206(14) 0.5823(4) 0.1716(4) 0.0244(12) Uani 1 1 d . . .
H16 H 0.4652 0.6288 0.2154 0.029 Uiso 1 1 calc R . .
C17 C 0.46941(13) 0.5065(4) 0.1252(4) 0.0214(11) Uani 1 1 d . . .
H17 H 0.4945 0.5012 0.1377 0.026 Uiso 1 1 calc R . .
C18 C 0.46775(13) 0.3582(3) 0.0062(4) 0.0184(11) Uani 1 1 d . . .
H18 H 0.4929 0.3539 0.0172 0.022 Uiso 1 1 calc R . .
C19 C 0.46769(14) 0.2098(4) -0.1125(4) 0.0213(11) Uani 1 1 d . . .
H19 H 0.4929 0.206 -0.103 0.026 Uiso 1 1 calc R . .
C20 C 0.44914(14) 0.1411(4) -0.1750(4) 0.0257(12) Uani 1 1 d . . .
H20 H 0.4616 0.0909 -0.2095 0.031 Uiso 1 1 calc R . .
C21 C 0.41083(15) 0.1449(4) -0.1887(4) 0.0253(12) Uani 1 1 d . . .
H21 H 0.3981 0.0957 -0.2297 0.03 Uiso 1 1 calc R . .
C22 C 0.39265(13) 0.2189(3) -0.1427(4) 0.0179(11) Uani 1 1 d . . .
H22 H 0.3675 0.2207 -0.1535 0.022 Uiso 1 1 calc R . .
C23 C 0.41127(12) 0.4432(3) 0.0398(4) 0.0154(10) Uani 1 1 d . . .
C24 C 0.45016(13) 0.4347(3) 0.0575(4) 0.0179(11) Uani 1 1 d . . .
C25 C 0.44931(13) 0.2878(3) -0.0608(4) 0.0158(10) Uani 1 1 d . . .
C26 C 0.41084(12) 0.2944(3) -0.0784(4) 0.0156(10) Uani 1 1 d . . .
C27 C 0.12641(12) 0.3728(3) -0.1513(3) 0.0126(9) Uani 1 1 d . . .
C28 C 0.11909(13) 0.5227(3) -0.0316(4) 0.0172(10) Uani 1 1 d . . .
H28 H 0.1441 0.5294 -0.0193 0.021 Uiso 1 1 calc R . .
C29 C 0.09740(14) 0.5893(4) 0.0142(4) 0.0232(12) Uani 1 1 d . . .
H29 H 0.1076 0.6412 0.0572 0.028 Uiso 1 1 calc R . .
C30 C 0.05913(14) 0.5809(4) -0.0027(4) 0.0228(12) Uani 1 1 d . . .
H30 H 0.0443 0.6273 0.0291 0.027 Uiso 1 1 calc R . .
C31 C 0.04438(13) 0.5062(4) -0.0644(4) 0.0213(11) Uani 1 1 d . . .
H31 H 0.0192 0.5019 -0.0754 0.026 Uiso 1 1 calc R . .
C32 C 0.05096(13) 0.3563(4) -0.1766(4) 0.0183(11) Uani 1 1 d . . .
H32 H 0.0258 0.3509 -0.1851 0.022 Uiso 1 1 calc R . .
C33 C 0.05610(13) 0.2069(4) -0.2922(4) 0.0197(11) Uani 1 1 d . . .
H33 H 0.031 0.201 -0.2997 0.024 Uiso 1 1 calc R . .
C34 C 0.07621(14) 0.1402(4) -0.3423(4) 0.0237(12) Uani 1 1 d . . .
H34 H 0.0651 0.0891 -0.3844 0.028 Uiso 1 1 calc R . .
C35 C 0.11433(13) 0.1475(3) -0.3313(4) 0.0199(11) Uani 1 1 d . . .
H35 H 0.1283 0.1004 -0.3653 0.024 Uiso 1 1 calc R . .
C36 C 0.13074(13) 0.2224(3) -0.2718(4) 0.0169(10) Uani 1 1 d . . .
H36 H 0.1559 0.2263 -0.2666 0.02 Uiso 1 1 calc R . .
C37 C 0.10479(12) 0.4422(3) -0.0984(4) 0.0141(10) Uani 1 1 d . . .
C38 C 0.06612(13) 0.4336(3) -0.1132(4) 0.0161(10) Uani 1 1 d . . .
C39 C 0.07178(13) 0.2863(3) -0.2280(4) 0.0178(10) Uani 1 1 d . . .
C40 C 0.11047(12) 0.2954(3) -0.2168(4) 0.0129(10) Uani 1 1 d . . .
C41 C 0.25463(13) 0.1523(4) -0.3828(4) 0.0211(11) Uani 1 1 d . . .
H41A H 0.2395 0.1177 -0.3331 0.032 Uiso 1 1 calc R . .
H41B H 0.2507 0.1259 -0.458 0.032 Uiso 1 1 calc R . .
H41C H 0.2486 0.2213 -0.3835 0.032 Uiso 1 1 calc R . .
C42 C 0.32012(15) 0.2227(4) -0.4281(4) 0.0278(12) Uani 1 1 d . . .
H42A H 0.3097 0.287 -0.4186 0.042 Uiso 1 1 calc R . .
H42B H 0.3151 0.2011 -0.5049 0.042 Uiso 1 1 calc R . .
H42C H 0.3459 0.226 -0.4113 0.042 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0150(6) 0.0309(7) 0.0122(6) 0.0006(5) -0.0006(5) 0.0001(6)
S2 0.0212(7) 0.0278(7) 0.0188(7) 0.0019(5) -0.0016(5) 0.0022(6)
O1 0.028(2) 0.045(2) 0.0161(18) -0.0028(16) -0.0036(16) -0.0057(18)
O3 0.0196(19) 0.042(2) 0.020(2) 0.0116(17) 0.0009(15) 0.0021(17)
O4 0.0183(18) 0.0252(18) 0.0151(17) 0.0025(14) -0.0024(14) -0.0017(15)
O9 0.0210(19) 0.042(2) 0.0112(18) -0.0016(15) 0.0002(15) -0.0042(16)
O10 0.0166(18) 0.0249(18) 0.0151(17) 0.0017(14) 0.0002(14) -0.0014(14)
C1 0.017(2) 0.016(2) 0.016(2) -0.002(2) 0.001(2) -0.002(2)
C2 0.014(2) 0.017(2) 0.014(2) 0.0020(19) 0.0015(19) -0.0036(19)
C3 0.013(3) 0.023(3) 0.023(3) 0.006(2) 0.002(2) 0.002(2)
C5 0.011(2) 0.018(2) 0.010(2) -0.0012(19) -0.0007(18) 0.0026(19)
C6 0.016(3) 0.020(3) 0.019(3) -0.007(2) -0.001(2) -0.002(2)
C7 0.021(3) 0.014(2) 0.012(2) -0.0023(19) 0.0002(19) 0.001(2)
C8 0.019(3) 0.014(2) 0.013(2) 0.0017(19) 0.005(2) 0.001(2)
C9 0.015(3) 0.017(2) 0.020(3) -0.003(2) 0.001(2) 0.000(2)
C11 0.016(2) 0.016(2) 0.011(2) 0.0001(19) 0.0023(19) 0.001(2)
C12 0.019(3) 0.023(3) 0.010(2) -0.002(2) -0.0021(19) 0.000(2)
C13 0.013(2) 0.015(2) 0.007(2) 0.0019(18) -0.0017(18) -0.0023(19)
C14 0.017(3) 0.023(3) 0.017(3) 0.001(2) -0.002(2) -0.003(2)
C15 0.024(3) 0.026(3) 0.018(3) -0.004(2) 0.005(2) 0.003(2)
C16 0.029(3) 0.029(3) 0.014(3) -0.004(2) -0.006(2) -0.010(2)
C17 0.014(3) 0.031(3) 0.018(3) 0.002(2) -0.005(2) -0.004(2)
C18 0.011(2) 0.027(3) 0.017(3) 0.009(2) -0.0037(19) 0.001(2)
C19 0.019(3) 0.029(3) 0.016(3) 0.009(2) 0.001(2) 0.015(2)
C20 0.035(3) 0.019(3) 0.024(3) -0.002(2) 0.005(2) 0.009(2)
C21 0.035(3) 0.023(3) 0.017(3) 0.001(2) -0.007(2) -0.001(2)
C22 0.018(3) 0.024(3) 0.012(2) 0.001(2) -0.001(2) -0.002(2)
C23 0.017(3) 0.020(2) 0.010(2) 0.0022(19) -0.0004(19) -0.004(2)
C24 0.017(3) 0.024(3) 0.012(2) 0.003(2) -0.001(2) -0.001(2)
C25 0.019(3) 0.020(2) 0.009(2) 0.005(2) 0.0022(19) 0.003(2)
C26 0.016(3) 0.022(3) 0.009(2) 0.0045(19) 0.0004(19) -0.007(2)
C27 0.011(2) 0.020(2) 0.006(2) 0.0019(19) -0.0043(17) -0.001(2)
C28 0.018(3) 0.018(2) 0.016(3) -0.001(2) 0.002(2) -0.004(2)
C29 0.027(3) 0.029(3) 0.014(3) -0.002(2) 0.003(2) 0.002(2)
C30 0.025(3) 0.023(3) 0.020(3) -0.003(2) 0.004(2) 0.006(2)
C31 0.012(3) 0.034(3) 0.017(3) 0.002(2) 0.000(2) 0.007(2)
C32 0.012(2) 0.033(3) 0.010(2) 0.005(2) -0.0018(19) 0.000(2)
C33 0.016(3) 0.029(3) 0.014(2) 0.000(2) -0.006(2) -0.004(2)
C34 0.025(3) 0.026(3) 0.020(3) -0.007(2) -0.002(2) -0.010(2)
C35 0.026(3) 0.019(3) 0.015(3) -0.006(2) 0.001(2) 0.005(2)
C36 0.012(2) 0.024(3) 0.014(2) 0.005(2) -0.0038(19) 0.001(2)
C37 0.011(2) 0.022(3) 0.010(2) 0.0024(19) 0.0005(18) -0.003(2)
C38 0.017(3) 0.020(3) 0.011(2) 0.004(2) 0.0040(19) 0.001(2)
C39 0.016(3) 0.025(3) 0.012(2) 0.001(2) -0.001(2) -0.004(2)
C40 0.015(2) 0.016(2) 0.008(2) 0.0081(18) 0.0012(18) -0.001(2)
C41 0.019(3) 0.028(3) 0.017(3) -0.004(2) 0.002(2) -0.003(2)
C42 0.030(3) 0.036(3) 0.018(3) 0.001(2) 0.000(2) -0.010(3)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.700(5) . ?
S1 C7 1.703(5) . ?
S2 O1 1.496(3) . ?
S2 C41 1.776(5) . ?
S2 C42 1.785(5) . ?
O3 C3 1.195(5) . ?
O4 C5 1.371(5) . ?
O4 C3 1.400(6) . ?
O9 C9 1.207(5) . ?
O10 C11 1.381(5) . ?
O10 C9 1.382(5) . ?
C1 C2 1.373(6) . ?
C1 C6 1.438(6) . ?
C2 C3 1.441(6) . ?
C2 C8 1.454(6) . ?
C5 C6 1.330(6) . ?
C5 C13 1.473(6) . ?
C6 H6 0.93 . ?
C7 C8 1.369(6) . ?
C7 C12 1.438(6) . ?
C8 C9 1.437(6) . ?
C11 C12 1.323(6) . ?
C11 C27 1.473(6) . ?
C12 H12 0.93 . ?
C13 C23 1.406(6) . ?
C13 C26 1.408(6) . ?
C14 C15 1.350(6) . ?
C14 C23 1.421(6) . ?
C14 H14 0.93 . ?
C15 C16 1.403(7) . ?
C15 H15 0.93 . ?
C16 C17 1.346(7) . ?
C16 H16 0.93 . ?
C17 C24 1.417(7) . ?
C17 H17 0.93 . ?
C18 C24 1.384(6) . ?
C18 C25 1.387(6) . ?
C18 H18 0.93 . ?
C19 C20 1.345(7) . ?
C19 C25 1.417(6) . ?
C19 H19 0.93 . ?
C20 C21 1.414(7) . ?
C20 H20 0.93 . ?
C21 C22 1.342(7) . ?
C21 H21 0.93 . ?
C22 C26 1.414(6) . ?
C22 H22 0.93 . ?
C23 C24 1.441(6) . ?
C25 C26 1.424(6) . ?
C27 C40 1.406(6) . ?
C27 C37 1.407(6) . ?
C28 C29 1.345(6) . ?
C28 C37 1.425(6) . ?
C28 H28 0.93 . ?
C29 C30 1.418(7) . ?
C29 H29 0.93 . ?
C30 C31 1.339(7) . ?
C30 H30 0.93 . ?
C31 C38 1.418(6) . ?
C31 H31 0.93 . ?
C32 C38 1.382(6) . ?
C32 C39 1.387(7) . ?
C32 H32 0.93 . ?
C33 C34 1.333(7) . ?
C33 C39 1.416(6) . ?
C33 H33 0.93 . ?
C34 C35 1.408(7) . ?
C34 H34 0.93 . ?
C35 C36 1.352(6) . ?
C35 H35 0.93 . ?
C36 C40 1.424(6) . ?
C36 H36 0.93 . ?
C37 C38 1.431(6) . ?
C39 C40 1.431(6) . ?
C41 H41A 0.96 . ?
C41 H41B 0.96 . ?
C41 H41C 0.96 . ?
C42 H42A 0.96 . ?
C42 H42B 0.96 . ?
C42 H42C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C7 90.3(2) . . ?
O1 S2 C41 106.3(2) . . ?
O1 S2 C42 106.2(2) . . ?
C41 S2 C42 98.1(2) . . ?
C5 O4 C3 124.2(4) . . ?
C11 O10 C9 124.9(4) . . ?
C2 C1 C6 121.7(4) . . ?
C2 C1 S1 114.6(4) . . ?
C6 C1 S1 123.6(4) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 C8 110.0(4) . . ?
C3 C2 C8 130.0(4) . . ?
O3 C3 O4 115.9(4) . . ?
O3 C3 C2 129.6(4) . . ?
O4 C3 C2 114.4(4) . . ?
C6 C5 O4 121.2(4) . . ?
C6 C5 C13 125.8(4) . . ?
O4 C5 C13 112.9(4) . . ?
C5 C6 C1 117.7(4) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
C8 C7 C12 122.2(4) . . ?
C8 C7 S1 114.2(4) . . ?
C12 C7 S1 123.6(3) . . ?
C7 C8 C9 120.0(4) . . ?
C7 C8 C2 110.9(4) . . ?
C9 C8 C2 128.9(4) . . ?
O9 C9 O10 115.8(4) . . ?
O9 C9 C8 129.7(4) . . ?
O10 C9 C8 114.4(4) . . ?
C12 C11 O10 121.0(4) . . ?
C12 C11 C27 126.9(4) . . ?
O10 C11 C27 112.1(4) . . ?
C11 C12 C7 117.3(4) . . ?
C11 C12 H12 121.4 . . ?
C7 C12 H12 121.4 . . ?
C23 C13 C26 121.0(4) . . ?
C23 C13 C5 119.9(4) . . ?
C26 C13 C5 119.1(4) . . ?
C15 C14 C23 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C23 C14 H14 119.4 . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C24 121.2(5) . . ?
C16 C17 H17 119.4 . . ?
C24 C17 H17 119.4 . . ?
C24 C18 C25 122.5(4) . . ?
C24 C18 H18 118.8 . . ?
C25 C18 H18 118.8 . . ?
C20 C19 C25 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C25 C19 H19 119.6 . . ?
C19 C20 C21 120.3(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C26 121.6(5) . . ?
C21 C22 H22 119.2 . . ?
C26 C22 H22 119.2 . . ?
C13 C23 C14 124.0(4) . . ?
C13 C23 C24 118.5(4) . . ?
C14 C23 C24 117.4(4) . . ?
C18 C24 C17 121.8(4) . . ?
C18 C24 C23 119.4(4) . . ?
C17 C24 C23 118.8(4) . . ?
C18 C25 C19 121.8(4) . . ?
C18 C25 C26 119.0(4) . . ?
C19 C25 C26 119.2(4) . . ?
C13 C26 C22 122.8(4) . . ?
C13 C26 C25 119.6(4) . . ?
C22 C26 C25 117.6(4) . . ?
C40 C27 C37 120.8(4) . . ?
C40 C27 C11 119.1(4) . . ?
C37 C27 C11 120.0(4) . . ?
C29 C28 C37 121.8(5) . . ?
C29 C28 H28 119.1 . . ?
C37 C28 H28 119.1 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C30 C31 C38 121.6(5) . . ?
C30 C31 H31 119.2 . . ?
C38 C31 H31 119.2 . . ?
C38 C32 C39 122.6(4) . . ?
C38 C32 H32 118.7 . . ?
C39 C32 H32 118.7 . . ?
C34 C33 C39 122.2(5) . . ?
C34 C33 H33 118.9 . . ?
C39 C33 H33 118.9 . . ?
C33 C34 C35 119.8(4) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.5(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C40 121.8(4) . . ?
C35 C36 H36 119.1 . . ?
C40 C36 H36 119.1 . . ?
C27 C37 C28 123.8(4) . . ?
C27 C37 C38 119.0(4) . . ?
C28 C37 C38 117.2(4) . . ?
C32 C38 C31 121.8(4) . . ?
C32 C38 C37 119.3(4) . . ?
C31 C38 C37 118.9(4) . . ?
C32 C39 C33 122.3(4) . . ?
C32 C39 C40 118.8(4) . . ?
C33 C39 C40 118.8(4) . . ?
C27 C40 C36 123.7(4) . . ?
C27 C40 C39 119.4(4) . . ?
C36 C40 C39 116.9(4) . . ?
S2 C41 H41A 109.5 . . ?
S2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
S2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
S2 C42 H42A 109.5 . . ?
S2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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 S1 C1 C2 0.7(4) . . . . ?
C7 S1 C1 C6 -176.1(4) . . . . ?
C6 C1 C2 C3 -7.1(7) . . . . ?
S1 C1 C2 C3 176.0(3) . . . . ?
C6 C1 C2 C8 176.2(4) . . . . ?
S1 C1 C2 C8 -0.7(5) . . . . ?
C5 O4 C3 O3 170.9(4) . . . . ?
C5 O4 C3 C2 -6.8(6) . . . . ?
C1 C2 C3 O3 -166.7(5) . . . . ?
C8 C2 C3 O3 9.2(9) . . . . ?
C1 C2 C3 O4 10.5(6) . . . . ?
C8 C2 C3 O4 -173.5(4) . . . . ?
C3 O4 C5 C6 -1.1(6) . . . . ?
C3 O4 C5 C13 -178.6(4) . . . . ?
O4 C5 C6 C1 5.2(6) . . . . ?
C13 C5 C6 C1 -177.7(4) . . . . ?
C2 C1 C6 C5 -1.1(7) . . . . ?
S1 C1 C6 C5 175.6(3) . . . . ?
C1 S1 C7 C8 -0.5(4) . . . . ?
C1 S1 C7 C12 177.6(4) . . . . ?
C12 C7 C8 C9 -2.0(7) . . . . ?
S1 C7 C8 C9 176.2(3) . . . . ?
C12 C7 C8 C2 -177.9(4) . . . . ?
S1 C7 C8 C2 0.2(5) . . . . ?
C1 C2 C8 C7 0.3(5) . . . . ?
C3 C2 C8 C7 -176.0(4) . . . . ?
C1 C2 C8 C9 -175.2(4) . . . . ?
C3 C2 C8 C9 8.6(8) . . . . ?
C11 O10 C9 O9 173.8(4) . . . . ?
C11 O10 C9 C8 -4.0(6) . . . . ?
C7 C8 C9 O9 -173.6(5) . . . . ?
C2 C8 C9 O9 1.4(8) . . . . ?
C7 C8 C9 O10 3.7(6) . . . . ?
C2 C8 C9 O10 178.8(4) . . . . ?
C9 O10 C11 C12 2.3(6) . . . . ?
C9 O10 C11 C27 -177.4(4) . . . . ?
O10 C11 C12 C7 -0.1(6) . . . . ?
C27 C11 C12 C7 179.5(4) . . . . ?
C8 C7 C12 C11 0.1(7) . . . . ?
S1 C7 C12 C11 -177.9(3) . . . . ?
C6 C5 C13 C23 -61.6(6) . . . . ?
O4 C5 C13 C23 115.6(4) . . . . ?
C6 C5 C13 C26 118.9(5) . . . . ?
O4 C5 C13 C26 -63.8(5) . . . . ?
C23 C14 C15 C16 -1.2(7) . . . . ?
C14 C15 C16 C17 0.7(8) . . . . ?
C15 C16 C17 C24 0.2(8) . . . . ?
C25 C19 C20 C21 -1.0(7) . . . . ?
C19 C20 C21 C22 2.4(8) . . . . ?
C20 C21 C22 C26 -0.9(7) . . . . ?
C26 C13 C23 C14 -179.9(4) . . . . ?
C5 C13 C23 C14 0.6(7) . . . . ?
C26 C13 C23 C24 2.1(6) . . . . ?
C5 C13 C23 C24 -177.4(4) . . . . ?
C15 C14 C23 C13 -177.3(4) . . . . ?
C15 C14 C23 C24 0.7(7) . . . . ?
C25 C18 C24 C17 -179.5(4) . . . . ?
C25 C18 C24 C23 -1.0(7) . . . . ?
C16 C17 C24 C18 177.8(4) . . . . ?
C16 C17 C24 C23 -0.7(7) . . . . ?
C13 C23 C24 C18 -0.2(6) . . . . ?
C14 C23 C24 C18 -178.4(4) . . . . ?
C13 C23 C24 C17 178.3(4) . . . . ?
C14 C23 C24 C17 0.2(6) . . . . ?
C24 C18 C25 C19 -179.8(4) . . . . ?
C24 C18 C25 C26 0.4(7) . . . . ?
C20 C19 C25 C18 178.5(4) . . . . ?
C20 C19 C25 C26 -1.7(7) . . . . ?
C23 C13 C26 C22 175.7(4) . . . . ?
C5 C13 C26 C22 -4.8(6) . . . . ?
C23 C13 C26 C25 -2.7(6) . . . . ?
C5 C13 C26 C25 176.7(4) . . . . ?
C21 C22 C26 C13 179.7(4) . . . . ?
C21 C22 C26 C25 -1.9(7) . . . . ?
C18 C25 C26 C13 1.4(6) . . . . ?
C19 C25 C26 C13 -178.4(4) . . . . ?
C18 C25 C26 C22 -177.0(4) . . . . ?
C19 C25 C26 C22 3.1(6) . . . . ?
C12 C11 C27 C40 -119.0(5) . . . . ?
O10 C11 C27 C40 60.7(5) . . . . ?
C12 C11 C27 C37 60.0(7) . . . . ?
O10 C11 C27 C37 -120.4(4) . . . . ?
C37 C28 C29 C30 0.2(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C38 0.6(7) . . . . ?
C39 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 C40 1.0(7) . . . . ?
C40 C27 C37 C28 -179.6(4) . . . . ?
C11 C27 C37 C28 1.5(7) . . . . ?
C40 C27 C37 C38 -0.7(6) . . . . ?
C11 C27 C37 C38 -179.7(4) . . . . ?
C29 C28 C37 C27 177.6(4) . . . . ?
C29 C28 C37 C38 -1.3(7) . . . . ?
C39 C32 C38 C31 177.9(4) . . . . ?
C39 C32 C38 C37 -0.6(7) . . . . ?
C30 C31 C38 C32 179.8(4) . . . . ?
C30 C31 C38 C37 -1.7(7) . . . . ?
C27 C37 C38 C32 1.6(7) . . . . ?
C28 C37 C38 C32 -179.5(4) . . . . ?
C27 C37 C38 C31 -177.0(4) . . . . ?
C28 C37 C38 C31 1.9(6) . . . . ?
C38 C32 C39 C33 179.6(4) . . . . ?
C38 C32 C39 C40 -1.1(7) . . . . ?
C34 C33 C39 C32 179.4(5) . . . . ?
C34 C33 C39 C40 0.1(7) . . . . ?
C37 C27 C40 C36 -179.5(4) . . . . ?
C11 C27 C40 C36 -0.5(6) . . . . ?
C37 C27 C40 C39 -1.0(6) . . . . ?
C11 C27 C40 C39 177.9(4) . . . . ?
C35 C36 C40 C27 178.1(4) . . . . ?
C35 C36 C40 C39 -0.4(6) . . . . ?
C32 C39 C40 C27 1.9(6) . . . . ?
C33 C39 C40 C27 -178.7(4) . . . . ?
C32 C39 C40 C36 -179.5(4) . . . . ?
C33 C39 C40 C36 -0.2(6) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF


_database_code_depnum_ccdc_archive 'CCDC 919162'