# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
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data_121226_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H36 F2 N2 O5 S2'
_chemical_formula_weight         750.85

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2055(12)
_cell_length_b                   13.6518(12)
_cell_length_c                   14.0510(13)
_cell_angle_alpha                71.7390(10)
_cell_angle_beta                 63.8790(10)
_cell_angle_gamma                63.4280(10)
_cell_volume                     2012.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4677
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.90

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17556
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.51
_reflns_number_total             9051
_reflns_number_gt                5278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.2300P)²+0.0000P] 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         9051
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1361
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.3360
_refine_ls_wR_factor_gt          0.3009
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0117(4) 0.1671(3) 0.5498(3) 0.0534(10) Uani 1 1 d . . .
H1A H 0.0295 0.0880 0.5642 0.064 Uiso 1 1 calc R . .
H1B H -0.0753 0.2055 0.5698 0.064 Uiso 1 1 calc R . .
F1 F -0.3959(5) 0.0778(6) 0.9700(3) 0.176(3) Uani 1 1 d . . .
N1 N 0.0738(3) 0.2014(3) 0.4360(3) 0.0478(8) Uani 1 1 d . . .
O1 O 0.1166(3) 0.2207(3) 0.2448(2) 0.0680(9) Uani 1 1 d . . .
S1 S 0.09696(9) 0.14394(8) 0.34073(8) 0.0488(3) Uani 1 1 d . . .
C2 C 0.0604(3) 0.1983(3) 0.6095(3) 0.0426(8) Uani 1 1 d . . .
F2 F 0.9033(3) 0.2124(3) 0.1020(3) 0.1107(12) Uani 1 1 d . . .
N2 N 0.2679(3) 0.3657(2) 0.4703(3) 0.0439(7) Uani 1 1 d . . .
O2 O 0.0015(2) 0.1034(2) 0.3776(2) 0.0575(7) Uani 1 1 d . . .
S2 S 0.25452(9) 0.49367(7) 0.45638(9) 0.0499(3) Uani 1 1 d . . .
C3 C 0.1658(3) 0.2346(3) 0.5290(3) 0.0411(8) Uani 1 1 d . . .
O3 O 0.1374(3) 0.5614(2) 0.4509(3) 0.0602(8) Uani 1 1 d . . .
C4 C 0.1443(3) 0.2652(3) 0.4242(3) 0.0476(9) Uani 1 1 d . . .
H4A H 0.0996 0.3439 0.4115 0.057 Uiso 1 1 calc R . .
H4B H 0.2205 0.2459 0.3648 0.057 Uiso 1 1 calc R . .
O4 O 0.3591(3) 0.5061(2) 0.3695(3) 0.0641(8) Uani 1 1 d . . .
C5 C 0.2886(3) 0.1380(3) 0.5191(3) 0.0469(9) Uani 1 1 d . . .
H5A H 0.2949 0.1087 0.5895 0.056 Uiso 1 1 calc R . .
H5B H 0.2922 0.0792 0.4915 0.056 Uiso 1 1 calc R . .
O5 O 0.1214(8) 0.3967(7) 1.0082(5) 0.185(3) Uani 1 1 d . . .
C6 C 0.3947(3) 0.1747(3) 0.4453(3) 0.0442(8) Uani 1 1 d . . .
C7 C 0.3870(3) 0.2785(3) 0.4665(3) 0.0482(9) Uani 1 1 d . . .
H7A H 0.3974 0.2652 0.5342 0.058 Uiso 1 1 calc R . .
H7B H 0.4510 0.3024 0.4104 0.058 Uiso 1 1 calc R . .
C8 C 0.1670(3) 0.3345(3) 0.5563(3) 0.0449(8) Uani 1 1 d . . .
H8A H 0.0908 0.3961 0.5615 0.054 Uiso 1 1 calc R . .
H8B H 0.1780 0.3155 0.6245 0.054 Uiso 1 1 calc R . .
C9 C 0.2335(4) 0.0279(3) 0.3249(3) 0.0493(9) Uani 1 1 d . . .
C10 C 0.2353(4) -0.0678(3) 0.3950(4) 0.0605(11) Uani 1 1 d . . .
H10 H 0.1651 -0.0728 0.4512 0.073 Uiso 1 1 calc R . .
C11 C 0.3441(5) -0.1577(4) 0.3809(5) 0.0776(15) Uani 1 1 d . . .
H11 H 0.3474 -0.2234 0.4283 0.093 Uiso 1 1 calc R . .
C12 C 0.4456(5) -0.1496(5) 0.2978(6) 0.0855(17) Uani 1 1 d . . .
H12 H 0.5179 -0.2101 0.2890 0.103 Uiso 1 1 calc R . .
C13 C 0.4437(5) -0.0560(5) 0.2282(5) 0.0848(16) Uani 1 1 d . . .
H13 H 0.5141 -0.0526 0.1714 0.102 Uiso 1 1 calc R . .
C14 C 0.3362(4) 0.0366(4) 0.2406(4) 0.0637(11) Uani 1 1 d . . .
H14 H 0.3342 0.1022 0.1934 0.076 Uiso 1 1 calc R . .
C15 C 0.0095(3) 0.1974(3) 0.7153(3) 0.0454(8) Uani 1 1 d . . .
C16 C -0.0988(4) 0.1640(3) 0.7788(3) 0.0490(9) Uani 1 1 d . . .
C17 C -0.0856(5) 0.0563(4) 0.8297(4) 0.0813(16) Uani 1 1 d . . .
H17 H -0.0081 0.0035 0.8206 0.098 Uiso 1 1 calc R . .
C18 C -0.1819(8) 0.0261(6) 0.8921(6) 0.106(2) Uani 1 1 d . . .
H18 H -0.1707 -0.0465 0.9258 0.127 Uiso 1 1 calc R . .
C19 C -0.2912(8) 0.0995(8) 0.9048(4) 0.110(3) Uani 1 1 d . . .
C20 C -0.3148(5) 0.2084(7) 0.8547(5) 0.098(2) Uani 1 1 d . . .
H20 H -0.3933 0.2585 0.8634 0.117 Uiso 1 1 calc R . .
C21 C -0.2139(4) 0.2389(4) 0.7904(4) 0.0692(12) Uani 1 1 d . . .
H21 H -0.2253 0.3110 0.7550 0.083 Uiso 1 1 calc R . .
C22 C 0.0547(3) 0.2221(3) 0.7807(3) 0.0489(9) Uani 1 1 d . . .
C23 C 0.1556(4) 0.1474(4) 0.8050(4) 0.0673(12) Uani 1 1 d . . .
H23 H 0.1947 0.0782 0.7828 0.081 Uiso 1 1 calc R . .
C24 C 0.1994(5) 0.1751(7) 0.8628(5) 0.095(2) Uani 1 1 d . . .
H24 H 0.2692 0.1244 0.8763 0.114 Uiso 1 1 calc R . .
C25 C 0.1437(6) 0.2741(7) 0.9003(4) 0.0902(19) Uani 1 1 d . . .
C26 C 0.0399(6) 0.3446(5) 0.8805(4) 0.0847(17) Uani 1 1 d . . .
H26 H -0.0019 0.4117 0.9072 0.102 Uiso 1 1 calc R . .
C27 C -0.0056(4) 0.3206(4) 0.8229(4) 0.0649(12) Uani 1 1 d . . .
H27 H -0.0771 0.3707 0.8122 0.078 Uiso 1 1 calc R . .
C28 C 0.1862(10) 0.3056(11) 0.9618(5) 0.152(4) Uani 1 1 d . . .
C29 C 0.2996(8) 0.2274(13) 0.9727(7) 0.222(7) Uani 1 1 d . . .
H29A H 0.3228 0.2554 1.0116 0.332 Uiso 1 1 calc R . .
H29B H 0.3608 0.2167 0.9029 0.332 Uiso 1 1 calc R . .
H29C H 0.2909 0.1581 1.0108 0.332 Uiso 1 1 calc R . .
C30 C 0.2587(4) 0.5105(3) 0.5733(4) 0.0541(10) Uani 1 1 d . . .
C31 C 0.1526(4) 0.5610(4) 0.6544(4) 0.0669(12) Uani 1 1 d . . .
H31 H 0.0781 0.5860 0.6468 0.080 Uiso 1 1 calc R . .
C32 C 0.1577(5) 0.5737(4) 0.7437(5) 0.0809(15) Uani 1 1 d . . .
H32 H 0.0868 0.6089 0.7963 0.097 Uiso 1 1 calc R . .
C33 C 0.2676(6) 0.5348(5) 0.7573(5) 0.0838(16) Uani 1 1 d . . .
H33 H 0.2701 0.5440 0.8190 0.101 Uiso 1 1 calc R . .
C34 C 0.3714(5) 0.4834(4) 0.6813(5) 0.0768(14) Uani 1 1 d . . .
H34 H 0.4448 0.4559 0.6915 0.092 Uiso 1 1 calc R . .
C35 C 0.3681(4) 0.4718(4) 0.5877(4) 0.0688(13) Uani 1 1 d . . .
H35 H 0.4396 0.4379 0.5348 0.083 Uiso 1 1 calc R . .
C36 C 0.4859(3) 0.1179(3) 0.3689(3) 0.0485(9) Uani 1 1 d . . .
H36 H 0.4798 0.0569 0.3587 0.058 Uiso 1 1 calc R . .
C37 C 0.5971(3) 0.1423(3) 0.2980(3) 0.0475(9) Uani 1 1 d . . .
C38 C 0.6671(4) 0.1548(3) 0.3401(4) 0.0526(10) Uani 1 1 d . . .
H38 H 0.6436 0.1479 0.4141 0.063 Uiso 1 1 calc R . .
C39 C 0.7698(4) 0.1772(4) 0.2757(4) 0.0649(12) Uani 1 1 d . . .
H39 H 0.8170 0.1838 0.3049 0.078 Uiso 1 1 calc R . .
C40 C 0.8011(4) 0.1896(4) 0.1674(4) 0.0696(13) Uani 1 1 d . . .
C41 C 0.7367(5) 0.1763(5) 0.1213(4) 0.0802(15) Uani 1 1 d . . .
H41 H 0.7616 0.1832 0.0472 0.096 Uiso 1 1 calc R . .
C42 C 0.6341(4) 0.1525(4) 0.1873(4) 0.0634(11) Uani 1 1 d . . .
H42 H 0.5891 0.1431 0.1575 0.076 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
C1 N1 1.472(5) . ?
C1 C2 1.498(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
F1 C19 1.386(6) . ?
N1 C4 1.465(5) . ?
N1 S1 1.608(3) . ?
O1 S1 1.425(3) . ?
S1 O2 1.425(3) . ?
S1 C9 1.767(4) . ?
C2 C15 1.334(5) . ?
C2 C3 1.530(5) . ?
F2 C40 1.366(5) . ?
N2 C8 1.478(4) . ?
N2 C7 1.478(4) . ?
N2 S2 1.631(3) . ?
S2 O4 1.422(3) . ?
S2 O3 1.426(3) . ?
S2 C30 1.756(5) . ?
C3 C4 1.516(5) . ?
C3 C8 1.537(5) . ?
C3 C5 1.547(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.520(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
O5 C28 1.330(13) . ?
C6 C36 1.324(5) . ?
C6 C7 1.490(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.366(6) . ?
C9 C14 1.377(6) . ?
C10 C11 1.391(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.341(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C22 1.473(5) . ?
C15 C16 1.502(5) . ?
C16 C21 1.370(6) . ?
C16 C17 1.388(6) . ?
C17 C18 1.348(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.308(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(11) . ?
C20 C21 1.401(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.378(6) . ?
C22 C27 1.386(6) . ?
C23 C24 1.393(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(8) . ?
C25 C28 1.457(9) . ?
C26 C27 1.376(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.440(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.383(6) . ?
C30 C31 1.400(6) . ?
C31 C32 1.353(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.353(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.395(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.484(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.386(6) . ?
C37 C42 1.390(6) . ?
C38 C39 1.366(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.365(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.368(7) . ?
C41 C42 1.380(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

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
N1 C1 C2 104.7(3) . . ?
N1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C4 N1 C1 111.1(3) . . ?
C4 N1 S1 122.9(3) . . ?
C1 N1 S1 123.2(2) . . ?
O2 S1 O1 121.1(2) . . ?
O2 S1 N1 106.24(17) . . ?
O1 S1 N1 107.02(18) . . ?
O2 S1 C9 107.27(18) . . ?
O1 S1 C9 106.9(2) . . ?
N1 S1 C9 107.82(18) . . ?
C15 C2 C1 121.6(3) . . ?
C15 C2 C3 129.5(3) . . ?
C1 C2 C3 108.8(3) . . ?
C8 N2 C7 112.0(3) . . ?
C8 N2 S2 115.7(2) . . ?
C7 N2 S2 117.4(2) . . ?
O4 S2 O3 119.68(19) . . ?
O4 S2 N2 106.36(17) . . ?
O3 S2 N2 106.54(17) . . ?
O4 S2 C30 108.11(19) . . ?
O3 S2 C30 108.3(2) . . ?
N2 S2 C30 107.24(18) . . ?
C4 C3 C2 103.4(3) . . ?
C4 C3 C8 110.3(3) . . ?
C2 C3 C8 113.1(3) . . ?
C4 C3 C5 109.4(3) . . ?
C2 C3 C5 111.1(3) . . ?
C8 C3 C5 109.4(3) . . ?
N1 C4 C3 105.6(3) . . ?
N1 C4 H4A 110.6 . . ?
C3 C4 H4A 110.6 . . ?
N1 C4 H4B 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 C3 111.8(3) . . ?
C6 C5 H5A 109.2 . . ?
C3 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C3 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C36 C6 C7 123.4(3) . . ?
C36 C6 C5 122.1(3) . . ?
C7 C6 C5 114.5(3) . . ?
N2 C7 C6 109.6(3) . . ?
N2 C7 H7A 109.8 . . ?
C6 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C3 108.1(3) . . ?
N2 C8 H8A 110.1 . . ?
C3 C8 H8A 110.1 . . ?
N2 C8 H8B 110.1 . . ?
C3 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C14 121.5(4) . . ?
C10 C9 S1 119.9(3) . . ?
C14 C9 S1 118.5(3) . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 118.1(5) . . ?
C9 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C2 C15 C22 125.1(3) . . ?
C2 C15 C16 120.7(4) . . ?
C22 C15 C16 114.2(3) . . ?
C21 C16 C17 117.7(4) . . ?
C21 C16 C15 121.4(4) . . ?
C17 C16 C15 120.8(4) . . ?
C18 C17 C16 121.8(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 119.5(6) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 F1 124.0(8) . . ?
C18 C19 C20 123.4(5) . . ?
F1 C19 C20 112.6(8) . . ?
C19 C20 C21 116.5(6) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
C16 C21 C20 120.9(5) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C27 117.5(4) . . ?
C23 C22 C15 121.7(4) . . ?
C27 C22 C15 120.8(4) . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 122.3(6) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C24 116.4(5) . . ?
C26 C25 C28 119.7(9) . . ?
C24 C25 C28 123.9(8) . . ?
C25 C26 C27 122.9(6) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C22 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
O5 C28 C29 123.4(8) . . ?
O5 C28 C25 121.9(10) . . ?
C29 C28 C25 114.6(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 118.7(5) . . ?
C35 C30 S2 120.1(4) . . ?
C31 C30 S2 121.3(4) . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.5(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.1(5) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C6 C36 C37 126.2(3) . . ?
C6 C36 H36 116.9 . . ?
C37 C36 H36 116.9 . . ?
C38 C37 C42 118.3(4) . . ?
C38 C37 C36 121.0(4) . . ?
C42 C37 C36 120.6(4) . . ?
C39 C38 C37 121.6(4) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 118.2(4) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 F2 118.8(5) . . ?
C39 C40 C41 122.7(4) . . ?
F2 C40 C41 118.4(5) . . ?
C40 C41 C42 118.4(5) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C41 C42 C37 120.7(5) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.243 0.587 -0.006 12 1 ' '
2 0.430 0.618 0.778 8 0 ' '
3 0.569 0.382 0.222 8 0 ' '
4 0.757 0.413 0.006 12 1 ' '
_platon_squeeze_details          
;
;
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.012
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.133
_database_code_depnum_ccdc_archive 'CCDC 965252'
#######################################################################
#
#                 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_130424b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 F2 N3 O4 S2'
_chemical_formula_weight         733.82

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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/n

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

_cell_length_a                   13.315(3)
_cell_length_b                   12.121(3)
_cell_length_c                   24.851(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.657(3)
_cell_angle_gamma                90.00
_cell_volume                     3941.5(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8541
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      24.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9760
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33417
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.65
_reflns_number_total             9159
_reflns_number_gt                5860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)²+0.0000P] 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         9159
_refine_ls_number_parameters     469
_refine_ls_number_restraints     984
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      1.091
_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 0.94046(19) 0.6128(2) 0.19834(10) 0.0553(6) Uani 1 1 d U . .
F1 F 1.25382(12) 0.16187(17) 0.06614(9) 0.0992(6) Uani 1 1 d . . .
N1 N 0.79612(13) 0.51026(15) 0.12653(7) 0.0433(4) Uani 1 1 d . . .
O1 O 0.87243(15) 0.68217(15) 0.10090(7) 0.0665(5) Uani 1 1 d . . .
S1 S 0.83569(5) 0.63301(5) 0.14546(2) 0.04966(18) Uani 1 1 d . . .
C2 C 0.9261(2) 0.5983(2) 0.25158(11) 0.0641(7) Uani 1 1 d U . .
H2 H 0.8614 0.6066 0.2601 0.077 Uiso 1 1 calc R . .
F2 F 0.05329(13) 0.5930(2) 0.05026(9) 0.1129(7) Uani 1 1 d . . .
N2 N 0.56050(13) 0.28971(15) 0.16164(7) 0.0439(4) Uani 1 1 d . . .
O2 O 0.75502(14) 0.68446(14) 0.16717(8) 0.0640(5) Uani 1 1 d . . .
S2 S 0.52551(5) 0.22623(6) 0.21328(2) 0.05356(19) Uani 1 1 d . . .
C3 C 1.0075(2) 0.5718(3) 0.29179(12) 0.0804(9) Uani 1 1 d U . .
H3 H 0.9979 0.5643 0.3277 0.096 Uiso 1 1 calc R . .
N3 N 0.5568(3) -0.2402(2) 0.03313(13) 0.1011(10) Uani 1 1 d . . .
O3 O 0.60502(15) 0.24406(17) 0.25982(7) 0.0737(6) Uani 1 1 d . . .
C4 C 1.0995(3) 0.5566(4) 0.28018(15) 0.1117(12) Uani 1 1 d U . .
H4 H 1.1539 0.5388 0.3080 0.134 Uiso 1 1 calc R . .
O4 O 0.42398(14) 0.26031(17) 0.21479(8) 0.0758(6) Uani 1 1 d . . .
C5 C 1.1153(3) 0.5668(5) 0.22739(17) 0.1346(14) Uani 1 1 d U . .
H5 H 1.1796 0.5529 0.2193 0.162 Uiso 1 1 calc R . .
C6 C 1.0353(2) 0.5980(4) 0.18610(14) 0.1022(11) Uani 1 1 d U . .
H6 H 1.0461 0.6087 0.1506 0.123 Uiso 1 1 calc R . .
C7 C 0.72793(16) 0.44814(18) 0.15550(9) 0.0428(5) Uani 1 1 d U . .
H7A H 0.6669 0.4900 0.1581 0.051 Uiso 1 1 calc R . .
H7B H 0.7622 0.4272 0.1920 0.051 Uiso 1 1 calc R . .
C8 C 0.70282(15) 0.34691(17) 0.11823(8) 0.0384(4) Uani 1 1 d U . .
C9 C 0.80716(15) 0.32337(18) 0.10267(8) 0.0411(5) Uani 1 1 d U . .
C10 C 0.86801(17) 0.42985(18) 0.10967(11) 0.0501(5) Uani 1 1 d U . .
H10A H 0.9290 0.4222 0.1376 0.060 Uiso 1 1 calc R . .
H10B H 0.8877 0.4519 0.0756 0.060 Uiso 1 1 calc R . .
C11 C 0.84498(16) 0.22982(18) 0.08659(9) 0.0419(5) Uani 1 1 d U . .
C12 C 0.95478(16) 0.21696(18) 0.08045(10) 0.0458(5) Uani 1 1 d U . .
C13 C 1.03388(18) 0.2349(2) 0.12455(11) 0.0562(6) Uani 1 1 d U . .
H13 H 1.0193 0.2598 0.1577 0.067 Uiso 1 1 calc R . .
C14 C 1.1350(2) 0.2158(2) 0.11955(13) 0.0671(7) Uani 1 1 d U . .
H14 H 1.1881 0.2268 0.1491 0.080 Uiso 1 1 calc R . .
C15 C 1.15420(19) 0.1811(2) 0.07074(13) 0.0662(7) Uani 1 1 d U . .
C16 C 1.0802(2) 0.1624(3) 0.02662(13) 0.0732(8) Uani 1 1 d U . .
H16 H 1.0962 0.1378 -0.0062 0.088 Uiso 1 1 calc R . .
C17 C 0.97893(19) 0.1810(2) 0.03177(11) 0.0618(6) Uani 1 1 d U . .
H17 H 0.9268 0.1689 0.0018 0.074 Uiso 1 1 calc R . .
C18 C 0.78423(16) 0.12532(18) 0.07429(9) 0.0436(5) Uani 1 1 d U . .
C19 C 0.70883(18) 0.1162(2) 0.02793(10) 0.0518(5) Uani 1 1 d U . .
H19 H 0.6961 0.1753 0.0037 0.062 Uiso 1 1 calc R . .
C20 C 0.65244(19) 0.0206(2) 0.01725(11) 0.0578(6) Uani 1 1 d U . .
H20 H 0.6017 0.0157 -0.0139 0.069 Uiso 1 1 calc R . .
C21 C 0.67131(19) -0.06752(19) 0.05265(11) 0.0563(6) Uani 1 1 d U . .
C22 C 0.7478(2) -0.0607(2) 0.09847(12) 0.0632(7) Uani 1 1 d U . .
H22 H 0.7607 -0.1201 0.1224 0.076 Uiso 1 1 calc R . .
C23 C 0.80501(18) 0.0348(2) 0.10861(11) 0.0550(6) Uani 1 1 d U . .
H23 H 0.8580 0.0383 0.1387 0.066 Uiso 1 1 calc R . .
C24 C 0.6089(2) -0.1654(2) 0.04186(12) 0.0723(8) Uani 1 1 d U . .
C25 C 0.65959(16) 0.25433(17) 0.14854(9) 0.0423(5) Uani 1 1 d U . .
H25A H 0.6501 0.1886 0.1259 0.051 Uiso 1 1 calc R . .
H25B H 0.7070 0.2369 0.1820 0.051 Uiso 1 1 calc R . .
C26 C 0.48133(16) 0.3085(2) 0.11192(9) 0.0485(5) Uani 1 1 d U . .
H26A H 0.4170 0.3288 0.1222 0.058 Uiso 1 1 calc R . .
H26B H 0.4709 0.2419 0.0900 0.058 Uiso 1 1 calc R . .
C27 C 0.51888(15) 0.40048(18) 0.07992(8) 0.0413(5) Uani 1 1 d U . .
C28 C 0.62366(15) 0.38085(19) 0.06749(9) 0.0431(5) Uani 1 1 d U . .
H28A H 0.6469 0.4477 0.0522 0.052 Uiso 1 1 calc R . .
H28B H 0.6195 0.3233 0.0400 0.052 Uiso 1 1 calc R . .
C29 C 0.52413(19) 0.0837(2) 0.19801(11) 0.0567(6) Uani 1 1 d U . .
C30 C 0.4477(2) 0.0404(3) 0.15888(13) 0.0779(8) Uani 1 1 d U . .
H30 H 0.3943 0.0848 0.1417 0.094 Uiso 1 1 calc R . .
C31 C 0.4513(3) -0.0713(3) 0.14530(16) 0.0989(11) Uani 1 1 d U . .
H31 H 0.4005 -0.1017 0.1187 0.119 Uiso 1 1 calc R . .
C32 C 0.5287(4) -0.1349(3) 0.17102(18) 0.1054(11) Uani 1 1 d U . .
H32 H 0.5305 -0.2091 0.1617 0.127 Uiso 1 1 calc R . .
C33 C 0.6024(3) -0.0943(3) 0.20924(18) 0.1020(11) Uani 1 1 d U . .
H33 H 0.6539 -0.1406 0.2268 0.122 Uiso 1 1 calc R . .
C34 C 0.6033(2) 0.0161(3) 0.22314(14) 0.0805(8) Uani 1 1 d U . .
H34 H 0.6563 0.0448 0.2490 0.097 Uiso 1 1 calc R . .
C35 C 0.46614(16) 0.4907(2) 0.06306(9) 0.0463(5) Uani 1 1 d U . .
H35 H 0.5025 0.5461 0.0492 0.056 Uiso 1 1 calc R . .
C36 C 0.35702(17) 0.5155(2) 0.06323(9) 0.0476(5) Uani 1 1 d U . .
C37 C 0.3270(2) 0.6193(2) 0.07648(11) 0.0612(6) Uani 1 1 d U . .
H37 H 0.3762 0.6731 0.0879 0.073 Uiso 1 1 calc R . .
C38 C 0.2248(2) 0.6447(3) 0.07308(12) 0.0737(8) Uani 1 1 d U . .
H38 H 0.2051 0.7141 0.0832 0.088 Uiso 1 1 calc R . .
C39 C 0.1531(2) 0.5658(3) 0.05460(12) 0.0715(8) Uani 1 1 d U . .
C40 C 0.1787(2) 0.4634(3) 0.04023(13) 0.0743(8) Uani 1 1 d U . .
H40 H 0.1285 0.4113 0.0277 0.089 Uiso 1 1 calc R . .
C41 C 0.28155(19) 0.4377(2) 0.04452(12) 0.0635(7) Uani 1 1 d U . .
H41 H 0.3003 0.3676 0.0348 0.076 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
C1 C6 1.364(4) . ?
C1 C2 1.382(3) . ?
C1 S1 1.748(3) . ?
F1 C15 1.372(3) . ?
N1 C7 1.467(3) . ?
N1 C10 1.480(3) . ?
N1 S1 1.6189(18) . ?
O1 S1 1.4216(18) . ?
S1 O2 1.4311(18) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
F2 C39 1.354(3) . ?
N2 C25 1.480(3) . ?
N2 C26 1.486(3) . ?
N2 S2 1.6362(19) . ?
S2 O4 1.4207(19) . ?
S2 O3 1.4327(19) . ?
S2 C29 1.768(3) . ?
C3 C4 1.322(5) . ?
C3 H3 0.9300 . ?
N3 C24 1.138(3) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.536(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C25 1.523(3) . ?
C8 C9 1.536(3) . ?
C8 C28 1.542(3) . ?
C9 C11 1.332(3) . ?
C9 C10 1.517(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C18 1.504(3) . ?
C11 C12 1.506(3) . ?
C12 C13 1.389(3) . ?
C12 C17 1.379(3) . ?
C13 C14 1.394(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.353(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.351(4) . ?
C16 C17 1.396(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.385(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.383(4) . ?
C21 C24 1.445(4) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.507(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C35 1.325(3) . ?
C27 C28 1.503(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.375(4) . ?
C29 C34 1.389(4) . ?
C30 C31 1.398(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.350(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.328(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.484(3) . ?
C35 H35 0.9300 . ?
C36 C41 1.394(3) . ?
C36 C37 1.378(3) . ?
C37 C38 1.382(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.352(4) . ?
C40 C41 1.389(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

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 119.6(3) . . ?
C6 C1 S1 119.6(2) . . ?
C2 C1 S1 120.3(2) . . ?
C7 N1 C10 107.00(17) . . ?
C7 N1 S1 121.79(14) . . ?
C10 N1 S1 119.66(14) . . ?
O1 S1 O2 120.09(11) . . ?
O1 S1 N1 107.41(11) . . ?
O2 S1 N1 106.47(10) . . ?
O1 S1 C1 107.62(12) . . ?
O2 S1 C1 109.15(12) . . ?
N1 S1 C1 105.14(11) . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C25 N2 C26 112.69(17) . . ?
C25 N2 S2 115.53(14) . . ?
C26 N2 S2 117.59(14) . . ?
O4 S2 O3 119.97(13) . . ?
O4 S2 N2 107.12(11) . . ?
O3 S2 N2 106.70(10) . . ?
O4 S2 C29 108.52(13) . . ?
O3 S2 C29 107.30(12) . . ?
N2 S2 C29 106.51(11) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C8 101.51(17) . . ?
N1 C7 H7A 111.5 . . ?
C8 C7 H7A 111.5 . . ?
N1 C7 H7B 111.5 . . ?
C8 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
C25 C8 C9 115.46(17) . . ?
C25 C8 C7 110.52(17) . . ?
C9 C8 C7 101.19(16) . . ?
C25 C8 C28 109.72(17) . . ?
C9 C8 C28 110.90(17) . . ?
C7 C8 C28 108.63(17) . . ?
C11 C9 C10 122.37(19) . . ?
C11 C9 C8 130.05(19) . . ?
C10 C9 C8 107.57(17) . . ?
N1 C10 C9 103.48(17) . . ?
N1 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
N1 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.0 . . ?
C9 C11 C18 124.01(19) . . ?
C9 C11 C12 123.14(19) . . ?
C18 C11 C12 112.83(18) . . ?
C13 C12 C17 118.4(2) . . ?
C13 C12 C11 120.8(2) . . ?
C17 C12 C11 120.7(2) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 123.3(2) . . ?
C14 C15 F1 118.3(3) . . ?
C16 C15 F1 118.4(3) . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C12 C17 C16 121.2(2) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C23 C18 C19 118.7(2) . . ?
C23 C18 C11 120.2(2) . . ?
C19 C18 C11 121.1(2) . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 C24 119.2(2) . . ?
C22 C21 C24 120.9(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C18 C23 C22 120.7(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
N3 C24 C21 177.7(4) . . ?
N2 C25 C8 109.22(17) . . ?
N2 C25 H25A 109.8 . . ?
C8 C25 H25A 109.8 . . ?
N2 C25 H25B 109.8 . . ?
C8 C25 H25B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
N2 C26 C27 107.36(17) . . ?
N2 C26 H26A 110.2 . . ?
C27 C26 H26A 110.2 . . ?
N2 C26 H26B 110.2 . . ?
C27 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C35 C27 C28 121.6(2) . . ?
C35 C27 C26 124.7(2) . . ?
C28 C27 C26 113.73(18) . . ?
C27 C28 C8 113.22(17) . . ?
C27 C28 H28A 108.9 . . ?
C8 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C8 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C34 119.5(3) . . ?
C30 C29 S2 120.1(2) . . ?
C34 C29 S2 120.2(2) . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 121.7(4) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 119.3(3) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C27 C35 C36 128.9(2) . . ?
C27 C35 H35 115.6 . . ?
C36 C35 H35 115.6 . . ?
C41 C36 C37 118.3(2) . . ?
C41 C36 C35 120.5(2) . . ?
C37 C36 C35 120.8(2) . . ?
C36 C37 C38 120.9(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 118.9(3) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C40 C39 C38 122.4(3) . . ?
C40 C39 F2 119.6(3) . . ?
C38 C39 F2 118.0(3) . . ?
C39 C40 C41 118.6(3) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C40 C41 C36 120.9(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.086 0.250 283 48 ' '
2 -0.250 0.086 0.750 284 48 ' '
3 0.250 0.358 0.250 19 1 ' '
4 0.750 0.642 0.750 18 1 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 965254'
#######################################################################
#
#                 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_130510b_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H39 N3 O4 S2'
_chemical_formula_weight         725.89

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'
N N 0.0061 0.0033 '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'
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   C2/c

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                   28.490(2)
_cell_length_b                   12.0125(10)
_cell_length_c                   27.294(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.9770(10)
_cell_angle_gamma                90.00
_cell_volume                     8721.6(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8871
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_T_max  0.9839
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36327
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.56
_reflns_number_total             9914
_reflns_number_gt                5368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0962P)²+0.0000P] 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         9914
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1919
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 0.14305(10) 0.3537(2) 0.35268(9) 0.0659(7) Uani 1 1 d . . .
H1A H 0.1766 0.3317 0.3753 0.079 Uiso 1 1 calc R . .
H1B H 0.1224 0.3650 0.3739 0.079 Uiso 1 1 calc R . .
N1 N 0.12055(7) 0.27009(15) 0.31136(7) 0.0559(5) Uani 1 1 d . . .
O1 O 0.15285(7) 0.10165(15) 0.36328(7) 0.0833(6) Uani 1 1 d . . .
S1 S 0.10715(3) 0.14763(5) 0.32830(3) 0.0632(2) Uani 1 1 d . . .
C2 C 0.14458(8) 0.45696(18) 0.32197(8) 0.0499(5) Uani 1 1 d . . .
N2 N 0.05482(7) 0.48448(15) 0.17934(7) 0.0542(5) Uani 1 1 d . . .
O2 O 0.07952(7) 0.09114(14) 0.28078(7) 0.0768(5) Uani 1 1 d . . .
S2 S 0.00311(2) 0.55198(6) 0.14690(2) 0.0627(2) Uani 1 1 d . . .
C3 C 0.11651(8) 0.43306(18) 0.26405(8) 0.0493(5) Uani 1 1 d . . .
N3 N 0.19343(16) 1.0437(3) 0.23498(17) 0.1647(16) Uani 1 1 d . . .
O3 O -0.02741(7) 0.54922(18) 0.17777(7) 0.0861(6) Uani 1 1 d . . .
C4 C 0.08591(9) 0.32918(19) 0.26663(8) 0.0551(6) Uani 1 1 d . . .
H4A H 0.0553 0.3491 0.2724 0.066 Uiso 1 1 calc R . .
H4B H 0.0774 0.2853 0.2348 0.066 Uiso 1 1 calc R . .
O4 O -0.01573(7) 0.50757(17) 0.09528(7) 0.0872(6) Uani 1 1 d . . .
C5 C 0.15375(9) 0.4026(2) 0.23646(8) 0.0581(6) Uani 1 1 d . . .
H5A H 0.1771 0.4637 0.2406 0.070 Uiso 1 1 calc R . .
H5B H 0.1730 0.3378 0.2535 0.070 Uiso 1 1 calc R . .
C6 C 0.12822(9) 0.3785(2) 0.17912(8) 0.0562(6) Uani 1 1 d . . .
C7 C 0.08807(10) 0.4598(2) 0.14944(9) 0.0627(6) Uani 1 1 d . . .
H7A H 0.1035 0.5281 0.1437 0.075 Uiso 1 1 calc R . .
H7B H 0.0683 0.4288 0.1155 0.075 Uiso 1 1 calc R . .
C8 C 0.08225(9) 0.52360(19) 0.23327(8) 0.0531(6) Uani 1 1 d . . .
H8A H 0.0586 0.5435 0.2500 0.064 Uiso 1 1 calc R . .
H8B H 0.1018 0.5892 0.2324 0.064 Uiso 1 1 calc R . .
C9 C 0.06800(10) 0.16768(19) 0.36428(10) 0.0647(7) Uani 1 1 d . . .
C10 C 0.08883(13) 0.1885(3) 0.41733(12) 0.0912(9) Uani 1 1 d . . .
H10 H 0.1236 0.1895 0.4342 0.109 Uiso 1 1 calc R . .
C11 C 0.0572(2) 0.2081(4) 0.44569(16) 0.1212(13) Uani 1 1 d . . .
H11 H 0.0707 0.2238 0.4814 0.145 Uiso 1 1 calc R . .
C12 C 0.00648(19) 0.2041(4) 0.42050(18) 0.1184(13) Uani 1 1 d . . .
H12 H -0.0146 0.2135 0.4395 0.142 Uiso 1 1 calc R . .
C13 C -0.01334(14) 0.1869(3) 0.36903(16) 0.1016(11) Uani 1 1 d . . .
H13 H -0.0481 0.1882 0.3523 0.122 Uiso 1 1 calc R . .
C14 C 0.01684(12) 0.1670(2) 0.33998(12) 0.0788(8) Uani 1 1 d . . .
H14 H 0.0024 0.1532 0.3042 0.095 Uiso 1 1 calc R . .
C15 C 0.14265(9) 0.2918(2) 0.15778(9) 0.0620(6) Uani 1 1 d . . .
H15 H 0.1674 0.2481 0.1815 0.074 Uiso 1 1 calc R . .
C16 C 0.12615(9) 0.2527(2) 0.10275(9) 0.0612(6) Uani 1 1 d . . .
C17 C 0.12996(11) 0.1396(2) 0.09362(11) 0.0763(8) Uani 1 1 d . . .
H17 H 0.1424 0.0914 0.1221 0.092 Uiso 1 1 calc R . .
C18 C 0.11568(13) 0.0970(3) 0.04325(12) 0.0903(9) Uani 1 1 d . . .
H18 H 0.1184 0.0210 0.0384 0.108 Uiso 1 1 calc R . .
C19 C 0.09750(12) 0.1657(3) 0.00019(11) 0.0808(8) Uani 1 1 d . . .
C20 C 0.09425(11) 0.2752(3) 0.00944(10) 0.0811(8) Uani 1 1 d . . .
H20 H 0.0822 0.3229 -0.0192 0.097 Uiso 1 1 calc R . .
C21 C 0.10779(11) 0.3201(2) 0.05886(10) 0.0722(7) Uani 1 1 d . . .
H21 H 0.1046 0.3963 0.0629 0.087 Uiso 1 1 calc R . .
C22 C 0.08394(16) 0.1209(3) -0.05521(12) 0.1212(13) Uani 1 1 d . . .
H22A H 0.0529 0.0805 -0.0649 0.182 Uiso 1 1 calc R . .
H22B H 0.1101 0.0722 -0.0567 0.182 Uiso 1 1 calc R . .
H22C H 0.0803 0.1818 -0.0791 0.182 Uiso 1 1 calc R . .
C23 C 0.02153(10) 0.6903(2) 0.14300(11) 0.0713(7) Uani 1 1 d . . .
C24 C 0.03918(16) 0.7208(3) 0.10406(17) 0.1197(13) Uani 1 1 d . . .
H24 H 0.0389 0.6694 0.0785 0.144 Uiso 1 1 calc R . .
C25 C 0.0567(2) 0.8234(5) 0.1026(4) 0.192(3) Uani 1 1 d . . .
H25 H 0.0698 0.8424 0.0770 0.231 Uiso 1 1 calc R . .
C26 C 0.0555(3) 0.8959(6) 0.1369(4) 0.203(4) Uani 1 1 d . . .
H26 H 0.0660 0.9679 0.1334 0.244 Uiso 1 1 calc R . .
C27 C 0.0399(2) 0.8752(4) 0.1785(2) 0.156(2) Uani 1 1 d . . .
H27 H 0.0418 0.9289 0.2037 0.187 Uiso 1 1 calc R . .
C28 C 0.02042(15) 0.7654(3) 0.18028(13) 0.1125(12) Uani 1 1 d . . .
H28 H 0.0075 0.7461 0.2060 0.135 Uiso 1 1 calc R . .
C29 C 0.16715(8) 0.54996(18) 0.34545(8) 0.0506(5) Uani 1 1 d . . .
C30 C 0.17116(9) 0.65501(19) 0.31845(8) 0.0526(6) Uani 1 1 d . . .
C31 C 0.20791(10) 0.6704(2) 0.29738(11) 0.0728(7) Uani 1 1 d . . .
H31 H 0.2295 0.6121 0.2976 0.087 Uiso 1 1 calc R . .
C32 C 0.21306(12) 0.7710(3) 0.27598(11) 0.0856(9) Uani 1 1 d . . .
H32 H 0.2383 0.7807 0.2623 0.103 Uiso 1 1 calc R . .
C33 C 0.18100(13) 0.8578(2) 0.27466(11) 0.0812(8) Uani 1 1 d . . .
C34 C 0.14410(12) 0.8436(2) 0.29555(11) 0.0745(8) Uani 1 1 d . . .
H34 H 0.1222 0.9015 0.2948 0.089 Uiso 1 1 calc R . .
C35 C 0.13985(10) 0.7438(2) 0.31743(9) 0.0625(6) Uani 1 1 d . . .
H35 H 0.1152 0.7352 0.3321 0.075 Uiso 1 1 calc R . .
C36 C 0.18760(15) 0.9605(3) 0.25239(15) 0.1187(13) Uani 1 1 d . . .
C37 C 0.19173(9) 0.55764(19) 0.40407(8) 0.0577(6) Uani 1 1 d . . .
C38 C 0.24114(11) 0.5830(3) 0.42737(11) 0.0873(9) Uani 1 1 d . . .
H38 H 0.2607 0.5914 0.4067 0.105 Uiso 1 1 calc R . .
C39 C 0.26274(14) 0.5963(3) 0.48015(14) 0.1077(11) Uani 1 1 d . . .
H39 H 0.2967 0.6140 0.4945 0.129 Uiso 1 1 calc R . .
C40 C 0.23655(16) 0.5848(3) 0.51280(11) 0.0934(10) Uani 1 1 d . . .
C41 C 0.18672(15) 0.5578(3) 0.48973(12) 0.1015(11) Uani 1 1 d . . .
H41 H 0.1675 0.5481 0.5107 0.122 Uiso 1 1 calc R . .
C42 C 0.16438(12) 0.5449(3) 0.43631(10) 0.0813(8) Uani 1 1 d . . .
H42 H 0.1304 0.5273 0.4218 0.098 Uiso 1 1 calc R . .
C43 C 0.26106(18) 0.6044(4) 0.57185(12) 0.1461(18) Uani 1 1 d . . .
H43A H 0.2902 0.5577 0.5858 0.219 Uiso 1 1 calc R . .
H43B H 0.2375 0.5867 0.5885 0.219 Uiso 1 1 calc R . .
H43C H 0.2709 0.6810 0.5783 0.219 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
C1 N1 1.475(3) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N1 C4 1.451(3) . ?
N1 S1 1.6278(19) . ?
O1 S1 1.4217(18) . ?
S1 O2 1.4254(17) . ?
S1 C9 1.747(3) . ?
C2 C29 1.333(3) . ?
C2 C3 1.522(3) . ?
N2 C8 1.475(3) . ?
N2 C7 1.485(3) . ?
N2 S2 1.636(2) . ?
S2 O3 1.4115(19) . ?
S2 O4 1.4199(18) . ?
S2 C23 1.757(3) . ?
C3 C8 1.501(3) . ?
C3 C4 1.538(3) . ?
C3 C5 1.549(3) . ?
N3 C36 1.143(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.499(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C15 1.329(3) . ?
C6 C7 1.501(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.368(4) . ?
C9 C10 1.377(4) . ?
C10 C11 1.403(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.329(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.481(3) . ?
C15 H15 0.9300 . ?
C16 C21 1.384(3) . ?
C16 C17 1.393(4) . ?
C17 C18 1.384(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(4) . ?
C19 C22 1.519(4) . ?
C20 C21 1.374(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.369(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.336(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.288(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.439(6) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.486(3) . ?
C29 C37 1.502(3) . ?
C30 C31 1.376(3) . ?
C30 C35 1.385(3) . ?
C31 C32 1.373(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.378(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(4) . ?
C33 C36 1.417(4) . ?
C34 C35 1.363(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.356(4) . ?
C37 C42 1.377(3) . ?
C38 C39 1.358(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.359(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.370(5) . ?
C40 C43 1.528(4) . ?
C41 C42 1.375(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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
N1 C1 C2 103.09(17) . . ?
N1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
N1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.1 . . ?
C4 N1 C1 106.78(17) . . ?
C4 N1 S1 121.54(15) . . ?
C1 N1 S1 118.71(14) . . ?
O1 S1 O2 120.04(12) . . ?
O1 S1 N1 106.88(11) . . ?
O2 S1 N1 106.32(10) . . ?
O1 S1 C9 106.96(12) . . ?
O2 S1 C9 108.75(12) . . ?
N1 S1 C9 107.28(11) . . ?
C29 C2 C1 121.83(19) . . ?
C29 C2 C3 129.88(19) . . ?
C1 C2 C3 108.28(18) . . ?
C8 N2 C7 113.43(18) . . ?
C8 N2 S2 115.78(15) . . ?
C7 N2 S2 115.44(14) . . ?
O3 S2 O4 119.26(13) . . ?
O3 S2 N2 107.04(10) . . ?
O4 S2 N2 107.34(11) . . ?
O3 S2 C23 108.64(13) . . ?
O4 S2 C23 108.07(13) . . ?
N2 S2 C23 105.71(11) . . ?
C8 C3 C2 116.05(18) . . ?
C8 C3 C4 110.36(18) . . ?
C2 C3 C4 101.61(17) . . ?
C8 C3 C5 108.68(17) . . ?
C2 C3 C5 110.66(18) . . ?
C4 C3 C5 109.19(18) . . ?
N1 C4 C3 102.10(17) . . ?
N1 C4 H4A 111.3 . . ?
C3 C4 H4A 111.3 . . ?
N1 C4 H4B 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C6 C5 C3 113.10(19) . . ?
C6 C5 H5A 109.0 . . ?
C3 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C3 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C15 C6 C5 119.9(2) . . ?
C15 C6 C7 124.7(2) . . ?
C5 C6 C7 115.4(2) . . ?
N2 C7 C6 110.26(18) . . ?
N2 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C3 109.50(18) . . ?
N2 C8 H8A 109.8 . . ?
C3 C8 H8A 109.8 . . ?
N2 C8 H8B 109.8 . . ?
C3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C14 C9 C10 119.6(3) . . ?
C14 C9 S1 120.7(2) . . ?
C10 C9 S1 119.6(2) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C6 C15 C16 131.1(2) . . ?
C6 C15 H15 114.4 . . ?
C16 C15 H15 114.4 . . ?
C21 C16 C17 116.5(2) . . ?
C21 C16 C15 125.2(2) . . ?
C17 C16 C15 118.3(2) . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C22 121.5(3) . . ?
C18 C19 C22 121.4(3) . . ?
C19 C20 C21 123.5(3) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C16 120.4(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 120.6(3) . . ?
C28 C23 S2 119.4(3) . . ?
C24 C23 S2 119.8(3) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 119.7(7) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 125.1(7) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
C26 C27 C28 115.8(6) . . ?
C26 C27 H27 122.1 . . ?
C28 C27 H27 122.1 . . ?
C23 C28 C27 117.9(4) . . ?
C23 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C2 C29 C30 125.63(19) . . ?
C2 C29 C37 121.6(2) . . ?
C30 C29 C37 112.76(18) . . ?
C31 C30 C35 118.0(2) . . ?
C31 C30 C29 121.8(2) . . ?
C35 C30 C29 120.1(2) . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 C36 121.7(3) . . ?
C32 C33 C36 118.8(3) . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 121.9(3) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
N3 C36 C33 179.2(5) . . ?
C38 C37 C42 117.1(2) . . ?
C38 C37 C29 121.6(2) . . ?
C42 C37 C29 121.3(2) . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 122.5(3) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
C39 C40 C41 116.4(3) . . ?
C39 C40 C43 121.7(4) . . ?
C41 C40 C43 121.9(4) . . ?
C40 C41 C42 121.6(3) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C37 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C37 C42 H42 119.6 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 965256'
