# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sq06
#TrackingRef '13491_web_deposit_cif_file_0_KanUeji_1345739858.sq06.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H36 N2 O2 S2'
_chemical_formula_sum            'C32 H36 N2 O2 S2'
_chemical_formula_weight         544.75

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3677(15)
_cell_length_b                   11.2409(17)
_cell_length_c                   14.585(2)
_cell_angle_alpha                72.567(2)
_cell_angle_beta                 73.543(2)
_cell_angle_gamma                78.799(2)
_cell_volume                     1395.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    1912
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.32
_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   Analytical
_exptl_absorpt_correction_T_min  0.9567
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8606
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         27.52
_reflns_number_total             6115
_reflns_number_gt                3846
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0405P)²+0.9899P] 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         6115
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_restrained_S_all      0.803
_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 0.0381(3) 0.6792(2) 0.99276(18) 0.0281(5) Uani 1 1 d . . .
C2 C -0.0631(3) 0.7200(2) 1.06992(19) 0.0335(6) Uani 1 1 d . . .
H2 H -0.0295 0.7380 1.1194 0.040 Uiso 1 1 calc R . .
C3 C -0.2135(3) 0.7337(3) 1.0733(2) 0.0386(7) Uani 1 1 d . . .
H3 H -0.2847 0.7621 1.1255 0.046 Uiso 1 1 calc R . .
C4 C -0.2627(3) 0.7065(3) 1.0010(2) 0.0401(7) Uani 1 1 d . . .
H4 H -0.3672 0.7163 1.0050 0.048 Uiso 1 1 calc R . .
C5 C -0.1627(3) 0.6656(2) 0.9235(2) 0.0356(6) Uani 1 1 d . . .
H5 H -0.1966 0.6472 0.8742 0.043 Uiso 1 1 calc R . .
C6 C -0.0117(3) 0.6524(2) 0.92020(18) 0.0292(6) Uani 1 1 d . . .
C7 C 0.2678(3) 0.6245(2) 0.89048(18) 0.0281(6) Uani 1 1 d . . .
C8 C 0.4212(3) 0.6097(2) 0.85561(18) 0.0305(6) Uani 1 1 d . . .
H8 H 0.4778 0.6307 0.8920 0.037 Uiso 1 1 calc R . .
C9 C 0.5035(3) 0.5672(2) 0.77269(19) 0.0299(6) Uani 1 1 d . . .
C10 C 0.6641(3) 0.5469(2) 0.73370(18) 0.0297(6) Uani 1 1 d . . .
C11 C 0.2683(3) 0.6663(2) 1.04958(18) 0.0309(6) Uani 1 1 d . . .
H11A H 0.3651 0.6114 1.0431 0.037 Uiso 1 1 calc R . .
H11B H 0.2049 0.6329 1.1162 0.037 Uiso 1 1 calc R . .
C12 C 0.2977(3) 0.7979(2) 1.04166(18) 0.0307(6) Uani 1 1 d . . .
H12A H 0.2072 0.8581 1.0326 0.037 Uiso 1 1 calc R . .
H12B H 0.3811 0.8240 0.9836 0.037 Uiso 1 1 calc R . .
C13 C 0.3379(3) 0.7990(2) 1.13612(18) 0.0332(6) Uani 1 1 d . . .
H13A H 0.2522 0.7748 1.1931 0.040 Uiso 1 1 calc R . .
H13B H 0.4244 0.7345 1.1463 0.040 Uiso 1 1 calc R . .
C14 C 0.3765(3) 0.9243(3) 1.13557(19) 0.0374(6) Uani 1 1 d . . .
H14A H 0.2989 0.9918 1.1135 0.045 Uiso 1 1 calc R . .
H14B H 0.4736 0.9412 1.0875 0.045 Uiso 1 1 calc R . .
C15 C 0.3870(4) 0.9270(3) 1.2371(2) 0.0485(8) Uani 1 1 d . . .
H15A H 0.2914 0.9059 1.2854 0.058 Uiso 1 1 calc R . .
H15B H 0.4674 0.8614 1.2576 0.058 Uiso 1 1 calc R . .
C16 C 0.4188(4) 1.0514(3) 1.2408(3) 0.0633(10) Uani 1 1 d . . .
H16A H 0.5149 1.0720 1.1947 0.095 Uiso 1 1 calc R . .
H16B H 0.4235 1.0464 1.3082 0.095 Uiso 1 1 calc R . .
H16C H 0.3387 1.1169 1.2220 0.095 Uiso 1 1 calc R . .
C17 C 1.1104(3) 0.2790(2) 0.51646(18) 0.0277(5) Uani 1 1 d . . .
C18 C 1.2189(3) 0.2150(2) 0.45547(19) 0.0333(6) Uani 1 1 d . . .
H18 H 1.1951 0.1901 0.4053 0.040 Uiso 1 1 calc R . .
C19 C 1.3623(3) 0.1887(3) 0.4700(2) 0.0383(7) Uani 1 1 d . . .
H19 H 1.4385 0.1453 0.4290 0.046 Uiso 1 1 calc R . .
C20 C 1.3971(3) 0.2248(3) 0.5437(2) 0.0403(7) Uani 1 1 d . . .
H20 H 1.4968 0.2061 0.5518 0.048 Uiso 1 1 calc R . .
C21 C 1.2897(3) 0.2870(2) 0.6050(2) 0.0342(6) Uani 1 1 d . . .
H21 H 1.3138 0.3117 0.6551 0.041 Uiso 1 1 calc R . .
C22 C 1.1458(3) 0.3126(2) 0.59134(18) 0.0285(5) Uani 1 1 d . . .
C23 C 0.8785(3) 0.3808(2) 0.58041(18) 0.0275(5) Uani 1 1 d . . .
C24 C 0.7270(3) 0.4235(2) 0.59297(18) 0.0295(6) Uani 1 1 d . . .
H24 H 0.6765 0.4072 0.5508 0.035 Uiso 1 1 calc R . .
C25 C 0.6423(3) 0.4885(2) 0.66214(18) 0.0292(6) Uani 1 1 d . . .
C26 C 0.4801(3) 0.5189(2) 0.6956(2) 0.0323(6) Uani 1 1 d . . .
C27 C 0.8995(3) 0.2941(2) 0.43735(18) 0.0284(6) Uani 1 1 d . . .
H27A H 0.9784 0.2954 0.3754 0.034 Uiso 1 1 calc R . .
H27B H 0.8169 0.3606 0.4219 0.034 Uiso 1 1 calc R . .
C28 C 0.8408(3) 0.1668(2) 0.47696(19) 0.0316(6) Uani 1 1 d . . .
H28A H 0.7601 0.1673 0.5378 0.038 Uiso 1 1 calc R . .
H28B H 0.9229 0.1015 0.4952 0.038 Uiso 1 1 calc R . .
C29 C 0.7797(3) 0.1323(2) 0.40280(19) 0.0320(6) Uani 1 1 d . . .
H29A H 0.7091 0.0693 0.4396 0.038 Uiso 1 1 calc R . .
H29B H 0.7222 0.2081 0.3690 0.038 Uiso 1 1 calc R . .
C30 C 0.8986(3) 0.0800(2) 0.32492(19) 0.0325(6) Uani 1 1 d . . .
H30A H 0.9561 0.0036 0.3580 0.039 Uiso 1 1 calc R . .
H30B H 0.9693 0.1427 0.2872 0.039 Uiso 1 1 calc R . .
C31 C 0.8305(3) 0.0477(3) 0.2534(2) 0.0402(7) Uani 1 1 d . . .
H31A H 0.7588 -0.0140 0.2917 0.048 Uiso 1 1 calc R . .
H31B H 0.7735 0.1245 0.2205 0.048 Uiso 1 1 calc R . .
C32 C 0.9447(4) -0.0059(3) 0.1750(2) 0.0572(9) Uani 1 1 d . . .
H32A H 1.0149 0.0552 0.1356 0.086 Uiso 1 1 calc R . .
H32B H 0.8933 -0.0243 0.1317 0.086 Uiso 1 1 calc R . .
H32C H 0.9998 -0.0835 0.2068 0.086 Uiso 1 1 calc R . .
N1 N 0.1945(2) 0.65992(19) 0.97499(15) 0.0292(5) Uani 1 1 d . . .
N2 N 0.9617(2) 0.31951(19) 0.51093(15) 0.0278(5) Uani 1 1 d . . .
O1 O 0.77414(19) 0.57195(17) 0.75328(13) 0.0373(5) Uani 1 1 d . . .
O2 O 0.3708(2) 0.50704(19) 0.66942(15) 0.0466(5) Uani 1 1 d . . .
S1 S 0.13878(7) 0.60431(6) 0.83129(5) 0.03068(17) Uani 1 1 d . . .
S2 S 0.98992(7) 0.39360(6) 0.65472(5) 0.03018(17) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(3) . ?
C1 C6 1.398(3) . ?
C1 N1 1.398(3) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 S1 1.746(3) . ?
C7 N1 1.363(3) . ?
C7 C8 1.377(3) . ?
C7 S1 1.753(2) . ?
C8 C9 1.400(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.449(4) . ?
C9 C26 1.470(3) . ?
C10 O1 1.245(3) . ?
C10 C25 1.465(3) . ?
C11 N1 1.469(3) . ?
C11 C12 1.522(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.505(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.389(3) . ?
C17 C22 1.395(3) . ?
C17 N2 1.396(3) . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 S2 1.743(3) . ?
C23 N2 1.368(3) . ?
C23 C24 1.386(3) . ?
C23 S2 1.754(2) . ?
C24 C25 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.463(4) . ?
C26 O2 1.231(3) . ?
C27 N2 1.475(3) . ?
C27 C28 1.522(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.528(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.518(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.523(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.512(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 C6 120.6(2) . . ?
C2 C1 N1 127.7(2) . . ?
C6 C1 N1 111.7(2) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 S1 127.6(2) . . ?
C1 C6 S1 111.16(18) . . ?
N1 C7 C8 124.7(2) . . ?
N1 C7 S1 110.27(17) . . ?
C8 C7 S1 125.0(2) . . ?
C7 C8 C9 127.5(2) . . ?
C7 C8 H8 116.2 . . ?
C9 C8 H8 116.2 . . ?
C8 C9 C10 130.1(2) . . ?
C8 C9 C26 140.0(2) . . ?
C10 C9 C26 89.8(2) . . ?
O1 C10 C9 133.8(2) . . ?
O1 C10 C25 135.5(2) . . ?
C9 C10 C25 90.6(2) . . ?
N1 C11 C12 114.1(2) . . ?
N1 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 109.4(2) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 114.6(2) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 112.2(2) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 113.9(3) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 120.5(2) . . ?
C18 C17 N2 126.9(2) . . ?
C22 C17 N2 112.6(2) . . ?
C19 C18 C17 118.0(2) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 118.0(2) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C21 C22 C17 121.3(2) . . ?
C21 C22 S2 128.0(2) . . ?
C17 C22 S2 110.67(18) . . ?
N2 C23 C24 125.3(2) . . ?
N2 C23 S2 110.25(17) . . ?
C24 C23 S2 124.39(19) . . ?
C23 C24 C25 125.6(2) . . ?
C23 C24 H24 117.2 . . ?
C25 C24 H24 117.2 . . ?
C24 C25 C26 131.3(2) . . ?
C24 C25 C10 139.3(2) . . ?
C26 C25 C10 89.4(2) . . ?
O2 C26 C25 134.4(2) . . ?
O2 C26 C9 135.8(2) . . ?
C25 C26 C9 89.9(2) . . ?
N2 C27 C28 110.46(19) . . ?
N2 C27 H27A 109.6 . . ?
C28 C27 H27A 109.6 . . ?
N2 C27 H27B 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 C29 113.2(2) . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 114.6(2) . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 112.0(2) . . ?
C29 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 113.9(2) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C7 N1 C1 115.4(2) . . ?
C7 N1 C11 124.1(2) . . ?
C1 N1 C11 120.1(2) . . ?
C23 N2 C17 114.82(19) . . ?
C23 N2 C27 123.14(19) . . ?
C17 N2 C27 122.0(2) . . ?
C6 S1 C7 91.31(12) . . ?
C22 S2 C23 91.62(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.2(4) . . . . ?
N1 C1 C2 C3 179.5(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 S1 -179.4(2) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
N1 C1 C6 C5 -179.8(2) . . . . ?
C2 C1 C6 S1 179.5(2) . . . . ?
N1 C1 C6 S1 -0.2(3) . . . . ?
N1 C7 C8 C9 176.3(2) . . . . ?
S1 C7 C8 C9 -5.4(4) . . . . ?
C7 C8 C9 C10 -178.4(3) . . . . ?
C7 C8 C9 C26 -3.4(5) . . . . ?
C8 C9 C10 O1 -8.9(5) . . . . ?
C26 C9 C10 O1 174.3(3) . . . . ?
C8 C9 C10 C25 172.2(3) . . . . ?
C26 C9 C10 C25 -4.7(2) . . . . ?
N1 C11 C12 C13 166.1(2) . . . . ?
C11 C12 C13 C14 177.5(2) . . . . ?
C12 C13 C14 C15 169.4(2) . . . . ?
C13 C14 C15 C16 -177.6(3) . . . . ?
C22 C17 C18 C19 -1.4(4) . . . . ?
N2 C17 C18 C19 176.7(2) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C17 -1.3(4) . . . . ?
C20 C21 C22 S2 -177.8(2) . . . . ?
C18 C17 C22 C21 2.0(4) . . . . ?
N2 C17 C22 C21 -176.4(2) . . . . ?
C18 C17 C22 S2 179.1(2) . . . . ?
N2 C17 C22 S2 0.7(3) . . . . ?
N2 C23 C24 C25 -178.5(2) . . . . ?
S2 C23 C24 C25 3.6(4) . . . . ?
C23 C24 C25 C26 -167.4(3) . . . . ?
C23 C24 C25 C10 8.2(5) . . . . ?
O1 C10 C25 C24 9.1(6) . . . . ?
C9 C10 C25 C24 -172.0(3) . . . . ?
O1 C10 C25 C26 -174.2(3) . . . . ?
C9 C10 C25 C26 4.7(2) . . . . ?
C24 C25 C26 O2 -6.9(5) . . . . ?
C10 C25 C26 O2 176.0(3) . . . . ?
C24 C25 C26 C9 172.5(3) . . . . ?
C10 C25 C26 C9 -4.61(19) . . . . ?
C8 C9 C26 O2 7.8(6) . . . . ?
C10 C9 C26 O2 -176.0(3) . . . . ?
C8 C9 C26 C25 -171.5(3) . . . . ?
C10 C9 C26 C25 4.7(2) . . . . ?
N2 C27 C28 C29 -177.9(2) . . . . ?
C27 C28 C29 C30 80.8(3) . . . . ?
C28 C29 C30 C31 -180.0(2) . . . . ?
C29 C30 C31 C32 -179.5(2) . . . . ?
C8 C7 N1 C1 175.0(2) . . . . ?
S1 C7 N1 C1 -3.5(3) . . . . ?
C8 C7 N1 C11 -11.0(4) . . . . ?
S1 C7 N1 C11 170.42(18) . . . . ?
C2 C1 N1 C7 -177.2(2) . . . . ?
C6 C1 N1 C7 2.5(3) . . . . ?
C2 C1 N1 C11 8.6(4) . . . . ?
C6 C1 N1 C11 -171.7(2) . . . . ?
C12 C11 N1 C7 99.4(3) . . . . ?
C12 C11 N1 C1 -86.9(3) . . . . ?
C24 C23 N2 C17 -176.4(2) . . . . ?
S2 C23 N2 C17 1.8(3) . . . . ?
C24 C23 N2 C27 1.8(4) . . . . ?
S2 C23 N2 C27 179.98(18) . . . . ?
C18 C17 N2 C23 -179.9(2) . . . . ?
C22 C17 N2 C23 -1.6(3) . . . . ?
C18 C17 N2 C27 1.9(4) . . . . ?
C22 C17 N2 C27 -179.8(2) . . . . ?
C28 C27 N2 C23 -91.1(3) . . . . ?
C28 C27 N2 C17 87.0(3) . . . . ?
C5 C6 S1 C7 178.1(2) . . . . ?
C1 C6 S1 C7 -1.4(2) . . . . ?
N1 C7 S1 C6 2.77(19) . . . . ?
C8 C7 S1 C6 -175.8(2) . . . . ?
C21 C22 S2 C23 177.1(3) . . . . ?
C17 C22 S2 C23 0.27(19) . . . . ?
N2 C23 S2 C22 -1.15(19) . . . . ?
C24 C23 S2 C22 177.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.052


_database_code_depnum_ccdc_archive 'CCDC 896152'
#######################################################################
#
#                 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_sq11
#TrackingRef '13286_web_deposit_cif_file_1_KanUeji_1345011306.sq11.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H56 N2 O2 S2'
_chemical_formula_sum            'C42 H56 N2 O2 S2'
_chemical_formula_weight         685.01

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.366(3)
_cell_length_b                   14.783(5)
_cell_length_c                   15.276(5)
_cell_angle_alpha                113.609(5)
_cell_angle_beta                 100.615(6)
_cell_angle_gamma                92.180(5)
_cell_volume                     1890.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    1684
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00
_exptl_crystal_description       Plate
_exptl_crystal_colour            'Blue Green'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11866
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.54
_reflns_number_total             8322
_reflns_number_gt                4344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0303P)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         8322
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_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 0.0394(3) 1.14025(18) 0.04758(18) 0.0318(6) Uani 1 1 d . . .
C2 C -0.0402(3) 1.1761(2) -0.01567(19) 0.0409(7) Uani 1 1 d . . .
H2 H -0.0001 1.1851 -0.0648 0.049 Uiso 1 1 calc R . .
C3 C -0.1798(3) 1.1979(2) -0.0040(2) 0.0459(8) Uani 1 1 d . . .
H3 H -0.2363 1.2227 -0.0460 0.055 Uiso 1 1 calc R . .
C4 C -0.2388(3) 1.1846(2) 0.0668(2) 0.0465(8) Uani 1 1 d . . .
H4 H -0.3344 1.2013 0.0732 0.056 Uiso 1 1 calc R . .
C5 C -0.1616(3) 1.14734(19) 0.12863(19) 0.0384(7) Uani 1 1 d . . .
H5 H -0.2029 1.1369 0.1767 0.046 Uiso 1 1 calc R . .
C6 C -0.0212(3) 1.12588(18) 0.11752(18) 0.0326(6) Uani 1 1 d . . .
C7 C 0.2349(3) 1.08342(18) 0.12016(17) 0.0320(6) Uani 1 1 d . . .
C8 C 0.3779(3) 1.06368(18) 0.14093(17) 0.0324(6) Uani 1 1 d . . .
H8 H 0.4452 1.0805 0.1087 0.039 Uiso 1 1 calc R . .
C9 C 0.4308(3) 1.02125(19) 0.20517(17) 0.0333(6) Uani 1 1 d . . .
C10 C 0.5800(3) 1.01235(18) 0.24677(17) 0.0329(6) Uani 1 1 d . . .
C11 C 0.2629(3) 1.11911(18) -0.02288(17) 0.0318(6) Uani 1 1 d . . .
H11A H 0.1948 1.0961 -0.0875 0.038 Uiso 1 1 calc R . .
H11B H 0.3379 1.0728 -0.0289 0.038 Uiso 1 1 calc R . .
C12 C 0.3377(3) 1.22213(19) 0.00345(17) 0.0329(6) Uani 1 1 d . . .
H12A H 0.4142 1.2427 0.0642 0.039 Uiso 1 1 calc R . .
H12B H 0.2652 1.2703 0.0156 0.039 Uiso 1 1 calc R . .
C13 C 0.4067(3) 1.22318(18) -0.07852(17) 0.0336(6) Uani 1 1 d . . .
H13A H 0.4791 1.1749 -0.0895 0.040 Uiso 1 1 calc R . .
H13B H 0.3295 1.1999 -0.1392 0.040 Uiso 1 1 calc R . .
C14 C 0.4821(3) 1.32281(19) -0.06137(18) 0.0367(6) Uani 1 1 d . . .
H14A H 0.5656 1.3436 -0.0044 0.044 Uiso 1 1 calc R . .
H14B H 0.4126 1.3728 -0.0450 0.044 Uiso 1 1 calc R . .
C15 C 0.5381(3) 1.32205(19) -0.14907(18) 0.0380(7) Uani 1 1 d . . .
H15A H 0.6059 1.2710 -0.1661 0.046 Uiso 1 1 calc R . .
H15B H 0.4541 1.3020 -0.2056 0.046 Uiso 1 1 calc R . .
C16 C 0.6164(3) 1.4206(2) -0.13343(19) 0.0424(7) Uani 1 1 d . . .
H16A H 0.7031 1.4392 -0.0788 0.051 Uiso 1 1 calc R . .
H16B H 0.5502 1.4723 -0.1136 0.051 Uiso 1 1 calc R . .
C17 C 0.6661(3) 1.4203(2) -0.22295(19) 0.0407(7) Uani 1 1 d . . .
H17A H 0.7319 1.3683 -0.2432 0.049 Uiso 1 1 calc R . .
H17B H 0.5795 1.4026 -0.2775 0.049 Uiso 1 1 calc R . .
C18 C 0.7455(3) 1.5195(2) -0.20526(19) 0.0426(7) Uani 1 1 d . . .
H18A H 0.6801 1.5713 -0.1836 0.051 Uiso 1 1 calc R . .
H18B H 0.8325 1.5364 -0.1512 0.051 Uiso 1 1 calc R . .
C19 C 0.7949(3) 1.5229(2) -0.29296(19) 0.0428(7) Uani 1 1 d . . .
H19A H 0.8577 1.4697 -0.3163 0.051 Uiso 1 1 calc R . .
H19B H 0.7077 1.5088 -0.3463 0.051 Uiso 1 1 calc R . .
C20 C 0.8782(3) 1.6210(2) -0.2725(2) 0.0491(8) Uani 1 1 d . . .
H20A H 0.9644 1.6358 -0.2183 0.059 Uiso 1 1 calc R . .
H20B H 0.8147 1.6741 -0.2505 0.059 Uiso 1 1 calc R . .
C21 C 0.9301(3) 1.6234(2) -0.3604(2) 0.0632(9) Uani 1 1 d . . .
H21A H 0.9892 1.5691 -0.3847 0.095 Uiso 1 1 calc R . .
H21B H 0.9894 1.6872 -0.3408 0.095 Uiso 1 1 calc R . .
H21C H 0.8451 1.6155 -0.4122 0.095 Uiso 1 1 calc R . .
C22 C 0.9177(3) 0.85176(18) 0.46914(18) 0.0330(6) Uani 1 1 d . . .
C23 C 0.9934(3) 0.8134(2) 0.5311(2) 0.0414(7) Uani 1 1 d . . .
H23 H 0.9474 0.7961 0.5737 0.050 Uiso 1 1 calc R . .
C24 C 1.1385(3) 0.8015(2) 0.5281(2) 0.0494(8) Uani 1 1 d . . .
H24 H 1.1932 0.7761 0.5702 0.059 Uiso 1 1 calc R . .
C25 C 1.2060(3) 0.8252(2) 0.4662(2) 0.0498(8) Uani 1 1 d . . .
H25 H 1.3055 0.8153 0.4657 0.060 Uiso 1 1 calc R . .
C26 C 1.1304(3) 0.8637(2) 0.4042(2) 0.0442(7) Uani 1 1 d . . .
H26 H 1.1767 0.8811 0.3617 0.053 Uiso 1 1 calc R . .
C27 C 0.9859(3) 0.87569(19) 0.40684(18) 0.0334(6) Uani 1 1 d . . .
C28 C 0.7231(3) 0.90463(18) 0.39166(17) 0.0321(6) Uani 1 1 d . . .
C29 C 0.5788(3) 0.91969(18) 0.36532(17) 0.0336(6) Uani 1 1 d . . .
H29 H 0.5100 0.8997 0.3948 0.040 Uiso 1 1 calc R . .
C30 C 0.5245(3) 0.96093(18) 0.30034(17) 0.0322(6) Uani 1 1 d . . .
C31 C 0.3743(3) 0.96738(19) 0.25670(17) 0.0333(6) Uani 1 1 d . . .
C32 C 0.6873(3) 0.86178(19) 0.52924(17) 0.0341(6) Uani 1 1 d . . .
H32A H 0.6091 0.9055 0.5329 0.041 Uiso 1 1 calc R . .
H32B H 0.7527 0.8870 0.5951 0.041 Uiso 1 1 calc R . .
C33 C 0.6176(3) 0.75754(19) 0.50380(17) 0.0340(6) Uani 1 1 d . . .
H33A H 0.6913 0.7105 0.4885 0.041 Uiso 1 1 calc R . .
H33B H 0.5369 0.7366 0.4452 0.041 Uiso 1 1 calc R . .
C34 C 0.5584(3) 0.75496(19) 0.58898(18) 0.0356(6) Uani 1 1 d . . .
H34A H 0.6408 0.7756 0.6466 0.043 Uiso 1 1 calc R . .
H34B H 0.4888 0.8049 0.6053 0.043 Uiso 1 1 calc R . .
C35 C 0.4819(3) 0.65577(19) 0.57247(19) 0.0403(7) Uani 1 1 d . . .
H35A H 0.5488 0.6045 0.5529 0.048 Uiso 1 1 calc R . .
H35B H 0.3950 0.6367 0.5180 0.048 Uiso 1 1 calc R . .
C36 C 0.4339(3) 0.6577(2) 0.66294(19) 0.0405(7) Uani 1 1 d . . .
H36A H 0.5211 0.6768 0.7172 0.049 Uiso 1 1 calc R . .
H36B H 0.3677 0.7095 0.6826 0.049 Uiso 1 1 calc R . .
C37 C 0.3561(3) 0.5594(2) 0.64849(19) 0.0435(7) Uani 1 1 d . . .
H37A H 0.4218 0.5076 0.6279 0.052 Uiso 1 1 calc R . .
H37B H 0.2682 0.5409 0.5947 0.052 Uiso 1 1 calc R . .
C38 C 0.3095(3) 0.5602(2) 0.73875(19) 0.0414(7) Uani 1 1 d . . .
H38A H 0.2450 0.6128 0.7601 0.050 Uiso 1 1 calc R . .
H38B H 0.3974 0.5775 0.7922 0.050 Uiso 1 1 calc R . .
C39 C 0.2291(3) 0.4615(2) 0.7229(2) 0.0434(7) Uani 1 1 d . . .
H39A H 0.1423 0.4436 0.6686 0.052 Uiso 1 1 calc R . .
H39B H 0.2944 0.4092 0.7027 0.052 Uiso 1 1 calc R . .
C40 C 0.1798(3) 0.4619(2) 0.8119(2) 0.0430(7) Uani 1 1 d . . .
H40A H 0.2668 0.4766 0.8655 0.052 Uiso 1 1 calc R . .
H40B H 0.1175 0.5158 0.8340 0.052 Uiso 1 1 calc R . .
C41 C 0.0953(3) 0.3647(2) 0.7928(2) 0.0557(9) Uani 1 1 d . . .
H41A H 0.1588 0.3114 0.7722 0.067 Uiso 1 1 calc R . .
H41B H 0.0104 0.3493 0.7377 0.067 Uiso 1 1 calc R . .
C42 C 0.0402(3) 0.3628(3) 0.8793(3) 0.0778(11) Uani 1 1 d . . .
H42A H 0.1236 0.3730 0.9329 0.117 Uiso 1 1 calc R . .
H42B H -0.0170 0.2983 0.8599 0.117 Uiso 1 1 calc R . .
H42C H -0.0218 0.4159 0.9012 0.117 Uiso 1 1 calc R . .
N1 N 0.1817(2) 1.11501(15) 0.04855(14) 0.0308(5) Uani 1 1 d . . .
N2 N 0.7716(2) 0.86953(15) 0.46069(14) 0.0325(5) Uani 1 1 d . . .
O1 O 0.70213(19) 1.03906(13) 0.23975(12) 0.0432(5) Uani 1 1 d . . .
O2 O 0.25231(19) 0.93766(14) 0.26078(12) 0.0446(5) Uani 1 1 d . . .
S1 S 0.10240(7) 1.07918(5) 0.18508(5) 0.03625(19) Uani 1 1 d . . .
S2 S 0.86373(7) 0.92099(5) 0.33711(5) 0.03593(18) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.380(3) . ?
C1 C2 1.394(3) . ?
C1 N1 1.397(3) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 S1 1.753(3) . ?
C7 N1 1.374(3) . ?
C7 C8 1.388(3) . ?
C7 S1 1.739(3) . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.458(3) . ?
C9 C31 1.469(3) . ?
C10 O1 1.233(3) . ?
C10 C30 1.464(3) . ?
C11 N1 1.459(3) . ?
C11 C12 1.515(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.510(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.522(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.515(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.522(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.514(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.522(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.384(3) . ?
C22 C23 1.390(3) . ?
C22 N2 1.396(3) . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9500 . ?
C27 S2 1.753(3) . ?
C28 N2 1.366(3) . ?
C28 C29 1.390(3) . ?
C28 S2 1.741(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.466(3) . ?
C31 O2 1.230(3) . ?
C32 N2 1.458(3) . ?
C32 C33 1.517(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.511(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.520(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.514(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.517(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.523(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.512(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.507(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.514(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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 120.6(2) . . ?
C6 C1 N1 113.2(2) . . ?
C2 C1 N1 126.2(2) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 121.9(2) . . ?
C1 C6 S1 110.56(19) . . ?
C5 C6 S1 127.6(2) . . ?
N1 C7 C8 124.1(2) . . ?
N1 C7 S1 110.72(18) . . ?
C8 C7 S1 125.09(19) . . ?
C7 C8 C9 125.4(2) . . ?
C7 C8 H8 117.3 . . ?
C9 C8 H8 117.3 . . ?
C8 C9 C10 131.1(2) . . ?
C8 C9 C31 139.1(2) . . ?
C10 C9 C31 89.8(2) . . ?
O1 C10 C9 134.1(2) . . ?
O1 C10 C30 135.4(2) . . ?
C9 C10 C30 90.5(2) . . ?
N1 C11 C12 113.48(19) . . ?
N1 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 110.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 115.4(2) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 113.4(2) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 114.6(2) . . ?
C16 C15 H15A 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 114.2(2) . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 113.2(2) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 115.0(2) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 114.0(2) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 113.8(2) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.7(2) . . ?
C27 C22 N2 112.9(2) . . ?
C23 C22 N2 126.4(2) . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
C25 C24 C23 122.1(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C22 121.9(3) . . ?
C26 C27 S2 127.6(2) . . ?
C22 C27 S2 110.52(19) . . ?
N2 C28 C29 124.1(2) . . ?
N2 C28 S2 110.82(18) . . ?
C29 C28 S2 125.0(2) . . ?
C28 C29 C30 126.8(2) . . ?
C28 C29 H29 116.6 . . ?
C30 C29 H29 116.6 . . ?
C29 C30 C10 138.9(2) . . ?
C29 C30 C31 131.4(2) . . ?
C10 C30 C31 89.7(2) . . ?
O2 C31 C30 134.4(2) . . ?
O2 C31 C9 135.6(2) . . ?
C30 C31 C9 90.0(2) . . ?
N2 C32 C33 115.0(2) . . ?
N2 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
N2 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 110.2(2) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 115.8(2) . . ?
C35 C34 H34A 108.3 . . ?
C33 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C34 C35 C36 112.6(2) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C35 113.8(2) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 114.3(2) . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 113.8(2) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 114.3(2) . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C38 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 113.0(2) . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 114.8(3) . . ?
C40 C41 H41A 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C7 N1 C1 114.1(2) . . ?
C7 N1 C11 123.7(2) . . ?
C1 N1 C11 122.2(2) . . ?
C28 N2 C22 114.4(2) . . ?
C28 N2 C32 124.3(2) . . ?
C22 N2 C32 120.9(2) . . ?
C7 S1 C6 91.43(12) . . ?
C28 S2 C27 91.34(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(4) . . . . ?
N1 C1 C2 C3 -179.3(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C2 C1 C6 C5 -0.8(4) . . . . ?
N1 C1 C6 C5 179.5(2) . . . . ?
C2 C1 C6 S1 179.30(19) . . . . ?
N1 C1 C6 S1 -0.4(3) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
C4 C5 C6 S1 179.5(2) . . . . ?
N1 C7 C8 C9 -172.5(2) . . . . ?
S1 C7 C8 C9 11.7(4) . . . . ?
C7 C8 C9 C10 -167.7(3) . . . . ?
C7 C8 C9 C31 14.4(5) . . . . ?
C8 C9 C10 O1 0.8(5) . . . . ?
C31 C9 C10 O1 179.5(3) . . . . ?
C8 C9 C10 C30 180.0(3) . . . . ?
C31 C9 C10 C30 -1.4(2) . . . . ?
N1 C11 C12 C13 -174.20(19) . . . . ?
C11 C12 C13 C14 178.8(2) . . . . ?
C12 C13 C14 C15 -175.0(2) . . . . ?
C13 C14 C15 C16 -179.1(2) . . . . ?
C14 C15 C16 C17 -177.5(2) . . . . ?
C15 C16 C17 C18 -179.4(2) . . . . ?
C16 C17 C18 C19 -179.1(2) . . . . ?
C17 C18 C19 C20 -177.9(2) . . . . ?
C18 C19 C20 C21 178.9(2) . . . . ?
C27 C22 C23 C24 0.6(4) . . . . ?
N2 C22 C23 C24 180.0(2) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C26 C27 C22 0.7(4) . . . . ?
C25 C26 C27 S2 -179.4(2) . . . . ?
C23 C22 C27 C26 -0.7(4) . . . . ?
N2 C22 C27 C26 179.9(2) . . . . ?
C23 C22 C27 S2 179.4(2) . . . . ?
N2 C22 C27 S2 0.0(3) . . . . ?
N2 C28 C29 C30 175.7(2) . . . . ?
S2 C28 C29 C30 -8.1(4) . . . . ?
C28 C29 C30 C10 -9.3(5) . . . . ?
C28 C29 C30 C31 170.0(3) . . . . ?
O1 C10 C30 C29 0.0(6) . . . . ?
C9 C10 C30 C29 -179.1(3) . . . . ?
O1 C10 C30 C31 -179.5(3) . . . . ?
C9 C10 C30 C31 1.4(2) . . . . ?
C29 C30 C31 O2 -2.2(5) . . . . ?
C10 C30 C31 O2 177.3(3) . . . . ?
C29 C30 C31 C9 179.1(3) . . . . ?
C10 C30 C31 C9 -1.4(2) . . . . ?
C8 C9 C31 O2 1.1(6) . . . . ?
C10 C9 C31 O2 -177.3(3) . . . . ?
C8 C9 C31 C30 179.8(3) . . . . ?
C10 C9 C31 C30 1.4(2) . . . . ?
N2 C32 C33 C34 169.1(2) . . . . ?
C32 C33 C34 C35 178.3(2) . . . . ?
C33 C34 C35 C36 176.6(2) . . . . ?
C34 C35 C36 C37 179.7(2) . . . . ?
C35 C36 C37 C38 179.2(2) . . . . ?
C36 C37 C38 C39 179.0(2) . . . . ?
C37 C38 C39 C40 -179.0(2) . . . . ?
C38 C39 C40 C41 177.6(2) . . . . ?
C39 C40 C41 C42 -178.4(2) . . . . ?
C8 C7 N1 C1 -173.6(2) . . . . ?
S1 C7 N1 C1 2.8(3) . . . . ?
C8 C7 N1 C11 8.4(4) . . . . ?
S1 C7 N1 C11 -175.20(18) . . . . ?
C6 C1 N1 C7 -1.6(3) . . . . ?
C2 C1 N1 C7 178.8(2) . . . . ?
C6 C1 N1 C11 176.4(2) . . . . ?
C2 C1 N1 C11 -3.2(4) . . . . ?
C12 C11 N1 C7 -99.0(3) . . . . ?
C12 C11 N1 C1 83.2(3) . . . . ?
C29 C28 N2 C22 174.5(2) . . . . ?
S2 C28 N2 C22 -2.2(3) . . . . ?
C29 C28 N2 C32 -12.7(4) . . . . ?
S2 C28 N2 C32 170.62(18) . . . . ?
C27 C22 N2 C28 1.4(3) . . . . ?
C23 C22 N2 C28 -178.0(2) . . . . ?
C27 C22 N2 C32 -171.6(2) . . . . ?
C23 C22 N2 C32 9.0(4) . . . . ?
C33 C32 N2 C28 102.8(3) . . . . ?
C33 C32 N2 C22 -84.9(3) . . . . ?
N1 C7 S1 C6 -2.50(18) . . . . ?
C8 C7 S1 C6 173.8(2) . . . . ?
C1 C6 S1 C7 1.6(2) . . . . ?
C5 C6 S1 C7 -178.3(2) . . . . ?
N2 C28 S2 C27 1.78(19) . . . . ?
C29 C28 S2 C27 -174.9(2) . . . . ?
C26 C27 S2 C28 179.1(3) . . . . ?
C22 C27 S2 C28 -1.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.054



_database_code_depnum_ccdc_archive 'CCDC 896153'
#######################################################################
#
#                 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_sq07
#TrackingRef '10701_web_deposit_cif_file_0_KanUeji_1334389689.sq07.cif'


_audit_update_record             
;
2012-04-14 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H40 N2 O2 S2'
_chemical_formula_sum            'C34 H40 N2 O2 S2'
_chemical_formula_weight         572.80

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   'P2(1)/c '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.636(3)
_cell_length_b                   9.486(3)
_cell_length_c                   15.273(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.878(5)
_cell_angle_gamma                90.00
_cell_volume                     1489.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    482
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      19.26
_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9409
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8734
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1899
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         28.28
_reflns_number_total             3368
_reflns_number_gt                1415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0000P)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         3368
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   0.705
_refine_ls_restrained_S_all      0.705
_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 0.8126(3) 0.8720(3) 0.23640(18) 0.0285(7) Uani 1 1 d . . .
C2 C 0.7635(3) 0.9307(3) 0.30404(19) 0.0368(8) Uani 1 1 d . . .
H2 H 0.7431 0.8732 0.3494 0.044 Uiso 1 1 calc R . .
C3 C 0.7452(3) 1.0752(3) 0.3035(2) 0.0398(9) Uani 1 1 d . . .
H3 H 0.7112 1.1175 0.3490 0.048 Uiso 1 1 calc R . .
C4 C 0.7759(3) 1.1596(3) 0.23729(19) 0.0402(9) Uani 1 1 d . . .
H4 H 0.7625 1.2586 0.2382 0.048 Uiso 1 1 calc R . .
C5 C 0.8251(3) 1.1020(3) 0.17094(19) 0.0347(8) Uani 1 1 d . . .
H5 H 0.8465 1.1598 0.1261 0.042 Uiso 1 1 calc R . .
C6 C 0.8429(3) 0.9578(3) 0.17067(18) 0.0304(8) Uani 1 1 d . . .
C7 C 0.8821(3) 0.6999(3) 0.15022(18) 0.0299(8) Uani 1 1 d . . .
C8 C 0.9022(3) 0.5662(3) 0.12102(17) 0.0327(8) Uani 1 1 d . . .
H8 H 0.8758 0.4895 0.1521 0.039 Uiso 1 1 calc R . .
C9 C 0.9576(3) 0.5329(3) 0.05021(17) 0.0303(8) Uani 1 1 d . . .
C10 C 0.9785(3) 0.3973(3) 0.01282(19) 0.0324(8) Uani 1 1 d . . .
C11 C 0.8307(3) 0.6232(3) 0.29380(17) 0.0310(8) Uani 1 1 d . . .
H11A H 0.8637 0.6655 0.3547 0.037 Uiso 1 1 calc R . .
H11B H 0.8891 0.5440 0.2889 0.037 Uiso 1 1 calc R . .
C12 C 0.6963(3) 0.5648(3) 0.28673(17) 0.0330(8) Uani 1 1 d . . .
H12A H 0.6693 0.5042 0.2323 0.040 Uiso 1 1 calc R . .
H12B H 0.6331 0.6432 0.2805 0.040 Uiso 1 1 calc R . .
C13 C 0.6970(3) 0.4796(3) 0.37060(17) 0.0345(8) Uani 1 1 d . . .
H13A H 0.7181 0.5437 0.4235 0.041 Uiso 1 1 calc R . .
H13B H 0.7677 0.4091 0.3794 0.041 Uiso 1 1 calc R . .
C14 C 0.5716(3) 0.4032(3) 0.36982(17) 0.0362(8) Uani 1 1 d . . .
H14A H 0.5521 0.3346 0.3193 0.043 Uiso 1 1 calc R . .
H14B H 0.4994 0.4723 0.3590 0.043 Uiso 1 1 calc R . .
C15 C 0.5789(3) 0.3258(3) 0.45855(18) 0.0378(8) Uani 1 1 d . . .
H15A H 0.6553 0.2622 0.4712 0.045 Uiso 1 1 calc R . .
H15B H 0.5932 0.3958 0.5082 0.045 Uiso 1 1 calc R . .
C16 C 0.4608(3) 0.2410(3) 0.4592(2) 0.0486(10) Uani 1 1 d . . .
H16A H 0.4476 0.1687 0.4109 0.058 Uiso 1 1 calc R . .
H16B H 0.3838 0.3037 0.4454 0.058 Uiso 1 1 calc R . .
C17 C 0.4707(3) 0.1683(3) 0.54982(19) 0.0631(11) Uani 1 1 d . . .
H17A H 0.5482 0.1082 0.5648 0.095 Uiso 1 1 calc R . .
H17B H 0.3931 0.1104 0.5456 0.095 Uiso 1 1 calc R . .
H17C H 0.4772 0.2396 0.5972 0.095 Uiso 1 1 calc R . .
N1 N 0.8388(2) 0.7297(3) 0.22559(15) 0.0290(6) Uani 1 1 d . . .
O1 O 0.9513(2) 0.2749(2) 0.02788(13) 0.0442(6) Uani 1 1 d . . .
S1 S 0.90328(8) 0.85675(9) 0.09461(5) 0.0337(2) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(3) . ?
C1 C6 1.393(3) . ?
C1 N1 1.397(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 S1 1.751(3) . ?
C7 N1 1.374(3) . ?
C7 C8 1.379(4) . ?
C7 S1 1.756(3) . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.447(4) . ?
C9 C10 1.471(3) 3_765 ?
C10 O1 1.233(3) . ?
C10 C9 1.471(3) 3_765 ?
C11 N1 1.469(3) . ?
C11 C12 1.511(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.513(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.494(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.525(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

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 C6 120.2(3) . . ?
C2 C1 N1 126.9(3) . . ?
C6 C1 N1 112.9(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 S1 128.2(2) . . ?
C1 C6 S1 110.5(2) . . ?
N1 C7 C8 124.9(3) . . ?
N1 C7 S1 110.1(2) . . ?
C8 C7 S1 125.0(2) . . ?
C7 C8 C9 126.2(3) . . ?
C7 C8 H8 116.9 . . ?
C9 C8 H8 116.9 . . ?
C8 C9 C10 130.2(3) . . ?
C8 C9 C10 139.9(3) . 3_765 ?
C10 C9 C10 89.9(3) . 3_765 ?
O1 C10 C9 134.2(3) . . ?
O1 C10 C9 135.7(3) . 3_765 ?
C9 C10 C9 90.1(3) . 3_765 ?
N1 C11 C12 115.4(2) . . ?
N1 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N1 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 109.7(2) . . ?
C11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 C14 115.8(2) . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 C15 112.3(2) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 114.4(2) . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 C17 112.8(3) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 N1 C1 114.7(2) . . ?
C7 N1 C11 123.1(2) . . ?
C1 N1 C11 122.0(2) . . ?
C6 S1 C7 91.64(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(4) . . . . ?
N1 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 S1 179.9(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
N1 C1 C6 C5 -179.2(3) . . . . ?
C2 C1 C6 S1 179.7(2) . . . . ?
N1 C1 C6 S1 0.6(3) . . . . ?
N1 C7 C8 C9 -173.5(3) . . . . ?
S1 C7 C8 C9 8.6(5) . . . . ?
C7 C8 C9 C10 -177.6(3) . . . . ?
C7 C8 C9 C10 6.1(6) . . . 3_765 ?
C8 C9 C10 O1 3.3(6) . . . . ?
C10 C9 C10 O1 -179.1(5) 3_765 . . . ?
C8 C9 C10 C9 -177.6(4) . . . 3_765 ?
C10 C9 C10 C9 0.0 3_765 . . 3_765 ?
N1 C11 C12 C13 -168.9(2) . . . . ?
C11 C12 C13 C14 -174.8(3) . . . . ?
C12 C13 C14 C15 -177.3(2) . . . . ?
C13 C14 C15 C16 -176.2(3) . . . . ?
C14 C15 C16 C17 -178.6(3) . . . . ?
C8 C7 N1 C1 -173.5(3) . . . . ?
S1 C7 N1 C1 4.7(3) . . . . ?
C8 C7 N1 C11 11.3(4) . . . . ?
S1 C7 N1 C11 -170.49(19) . . . . ?
C2 C1 N1 C7 177.4(3) . . . . ?
C6 C1 N1 C7 -3.5(4) . . . . ?
C2 C1 N1 C11 -7.3(4) . . . . ?
C6 C1 N1 C11 171.8(2) . . . . ?
C12 C11 N1 C7 -101.1(3) . . . . ?
C12 C11 N1 C1 84.1(3) . . . . ?
C5 C6 S1 C7 -178.6(3) . . . . ?
C1 C6 S1 C7 1.7(2) . . . . ?
N1 C7 S1 C6 -3.6(2) . . . . ?
C8 C7 S1 C6 174.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 876216'
#######################################################################
#
#                 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_sq08
#TrackingRef '10702_web_deposit_cif_file_1_KanUeji_1334389689.sq08.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N2 O2 S2'
_chemical_formula_sum            'C36 H44 N2 O2 S2'
_chemical_formula_weight         600.85

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1000(14)
_cell_length_b                   9.2665(11)
_cell_length_c                   16.096(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.132(2)
_cell_angle_gamma                90.00
_cell_volume                     1573.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    2458
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      27.51
_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9407
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.29
_reflns_number_total             3595
_reflns_number_gt                2712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0377P)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         3595
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0832
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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 0.82138(14) 0.37422(15) 0.22318(9) 0.0234(3) Uani 1 1 d . . .
C2 C 0.78034(15) 0.43237(16) 0.28901(10) 0.0277(4) Uani 1 1 d . . .
H2 H 0.7623 0.3723 0.3315 0.033 Uiso 1 1 calc R . .
C3 C 0.76640(16) 0.58104(17) 0.29097(11) 0.0316(4) Uani 1 1 d . . .
H3 H 0.7378 0.6233 0.3352 0.038 Uiso 1 1 calc R . .
C4 C 0.79346(16) 0.66850(17) 0.22950(10) 0.0319(4) Uani 1 1 d . . .
H4 H 0.7833 0.7700 0.2325 0.038 Uiso 1 1 calc R . .
C5 C 0.83519(15) 0.61164(16) 0.16347(10) 0.0286(4) Uani 1 1 d . . .
H5 H 0.8544 0.6721 0.1216 0.034 Uiso 1 1 calc R . .
C6 C 0.84763(14) 0.46252(16) 0.16111(9) 0.0246(4) Uani 1 1 d . . .
C7 C 0.88292(14) 0.20077(15) 0.13976(10) 0.0239(3) Uani 1 1 d . . .
C8 C 0.90532(15) 0.06484(16) 0.11229(9) 0.0254(4) Uani 1 1 d . . .
H8 H 0.8820 -0.0150 0.1411 0.031 Uiso 1 1 calc R . .
C9 C 0.95859(15) 0.03320(16) 0.04673(9) 0.0250(3) Uani 1 1 d . . .
C10 C 0.98560(15) -0.10613(16) 0.01378(10) 0.0270(4) Uani 1 1 d . . .
C11 C 0.83800(15) 0.12026(15) 0.27584(9) 0.0249(4) Uani 1 1 d . . .
H11A H 0.8759 0.1625 0.3347 0.030 Uiso 1 1 calc R . .
H11B H 0.8910 0.0369 0.2708 0.030 Uiso 1 1 calc R . .
C12 C 0.71196(15) -0.01780(17) 0.35168(10) 0.0288(4) Uani 1 1 d . . .
H12A H 0.7785 -0.0926 0.3609 0.035 Uiso 1 1 calc R . .
H12B H 0.7388 0.0497 0.4017 0.035 Uiso 1 1 calc R . .
C13 C 0.70575(15) 0.06544(16) 0.26865(9) 0.0266(4) Uani 1 1 d . . .
H13A H 0.6745 0.0016 0.2171 0.032 Uiso 1 1 calc R . .
H13B H 0.6465 0.1478 0.2613 0.032 Uiso 1 1 calc R . .
C14 C 0.60491(16) -0.15415(18) 0.44310(10) 0.0335(4) Uani 1 1 d . . .
H14A H 0.6766 -0.2231 0.4573 0.040 Uiso 1 1 calc R . .
H14B H 0.6285 -0.0750 0.4865 0.040 Uiso 1 1 calc R . .
C15 C 0.48992(16) -0.23127(18) 0.45418(10) 0.0332(4) Uani 1 1 d . . .
H15A H 0.4680 -0.3143 0.4135 0.040 Uiso 1 1 calc R . .
H15B H 0.4167 -0.1644 0.4389 0.040 Uiso 1 1 calc R . .
C16 C 0.51429(17) -0.28493(18) 0.54748(11) 0.0365(4) Uani 1 1 d . . .
H16A H 0.5883 -0.3506 0.5625 0.044 Uiso 1 1 calc R . .
H16B H 0.5365 -0.2013 0.5877 0.044 Uiso 1 1 calc R . .
C17 C 0.58955(16) -0.09084(17) 0.35296(10) 0.0306(4) Uani 1 1 d . . .
H17A H 0.5675 -0.1686 0.3086 0.037 Uiso 1 1 calc R . .
H17B H 0.5196 -0.0196 0.3380 0.037 Uiso 1 1 calc R . .
C18 C 0.40344(17) -0.3634(2) 0.56265(12) 0.0445(5) Uani 1 1 d . . .
H18A H 0.3309 -0.2978 0.5511 0.067 Uiso 1 1 calc R . .
H18B H 0.4271 -0.3966 0.6234 0.067 Uiso 1 1 calc R . .
H18C H 0.3806 -0.4466 0.5233 0.067 Uiso 1 1 calc R . .
N1 N 0.84306(12) 0.22851(12) 0.21034(8) 0.0236(3) Uani 1 1 d . . .
O1 O 0.96771(12) -0.23255(11) 0.03138(8) 0.0409(3) Uani 1 1 d . . .
S1 S 0.89979(4) 0.36143(4) 0.08708(2) 0.02688(12) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.386(2) . ?
C1 C6 1.391(2) . ?
C1 N1 1.3981(18) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 S1 1.7498(15) . ?
C7 N1 1.3657(18) . ?
C7 C8 1.383(2) . ?
C7 S1 1.7519(15) . ?
C8 C9 1.3919(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.462(2) . ?
C9 C10 1.471(2) 3_755 ?
C10 O1 1.2358(17) . ?
C10 C9 1.471(2) 3_755 ?
C11 N1 1.4689(17) . ?
C11 C13 1.523(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.524(2) . ?
C12 C13 1.5259(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(2) . ?
C14 C17 1.525(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.513(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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 C6 120.84(14) . . ?
C2 C1 N1 126.95(13) . . ?
C6 C1 N1 112.21(13) . . ?
C1 C2 C3 117.95(14) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 121.01(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.59(15) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.24(14) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C5 C6 C1 121.36(14) . . ?
C5 C6 S1 127.40(11) . . ?
C1 C6 S1 111.22(11) . . ?
N1 C7 C8 125.05(13) . . ?
N1 C7 S1 110.72(10) . . ?
C8 C7 S1 124.22(12) . . ?
C7 C8 C9 126.53(14) . . ?
C7 C8 H8 116.7 . . ?
C9 C8 H8 116.7 . . ?
C8 C9 C10 130.13(14) . . ?
C8 C9 C10 140.43(14) . 3_755 ?
C10 C9 C10 89.39(12) . 3_755 ?
O1 C10 C9 133.49(15) . . ?
O1 C10 C9 135.90(15) . 3_755 ?
C9 C10 C9 90.61(12) . 3_755 ?
N1 C11 C13 115.11(12) . . ?
N1 C11 H11A 108.5 . . ?
C13 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C13 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C17 C12 C13 116.04(13) . . ?
C17 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
C17 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C11 C13 C12 108.80(12) . . ?
C11 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
C11 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C17 116.29(14) . . ?
C15 C14 H14A 108.2 . . ?
C17 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C17 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 111.76(14) . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C18 C16 C15 114.33(15) . . ?
C18 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C18 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C12 C17 C14 110.35(13) . . ?
C12 C17 H17A 109.6 . . ?
C14 C17 H17A 109.6 . . ?
C12 C17 H17B 109.6 . . ?
C14 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 N1 C1 114.83(12) . . ?
C7 N1 C11 124.28(12) . . ?
C1 N1 C11 120.44(12) . . ?
C6 S1 C7 91.00(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.0(2) . . . . ?
N1 C1 C2 C3 179.06(15) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C4 C5 C6 S1 -179.05(12) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
N1 C1 C6 C5 -178.43(14) . . . . ?
C2 C1 C6 S1 179.09(12) . . . . ?
N1 C1 C6 S1 -0.13(17) . . . . ?
N1 C7 C8 C9 -172.65(15) . . . . ?
S1 C7 C8 C9 8.4(2) . . . . ?
C7 C8 C9 C10 179.94(15) . . . . ?
C7 C8 C9 C10 3.4(3) . . . 3_755 ?
C8 C9 C10 O1 2.0(3) . . . . ?
C10 C9 C10 O1 179.8(2) 3_755 . . . ?
C8 C9 C10 C9 -177.8(2) . . . 3_755 ?
C10 C9 C10 C9 0.000(1) 3_755 . . 3_755 ?
N1 C11 C13 C12 -167.13(12) . . . . ?
C17 C12 C13 C11 -175.40(12) . . . . ?
C17 C14 C15 C16 -177.80(14) . . . . ?
C14 C15 C16 C18 -179.73(15) . . . . ?
C13 C12 C17 C14 -173.22(13) . . . . ?
C15 C14 C17 C12 -179.81(14) . . . . ?
C8 C7 N1 C1 -177.29(14) . . . . ?
S1 C7 N1 C1 1.80(17) . . . . ?
C8 C7 N1 C11 10.5(2) . . . . ?
S1 C7 N1 C11 -170.43(11) . . . . ?
C2 C1 N1 C7 179.74(15) . . . . ?
C6 C1 N1 C7 -1.10(19) . . . . ?
C2 C1 N1 C11 -7.7(2) . . . . ?
C6 C1 N1 C11 171.46(13) . . . . ?
C13 C11 N1 C7 -104.63(17) . . . . ?
C13 C11 N1 C1 83.54(17) . . . . ?
C5 C6 S1 C7 179.12(15) . . . . ?
C1 C6 S1 C7 0.95(12) . . . . ?
N1 C7 S1 C6 -1.54(12) . . . . ?
C8 C7 S1 C6 177.56(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.919
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 876217'
#######################################################################
#
#                 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_sq09
#TrackingRef '10703_web_deposit_cif_file_2_KanUeji_1334389689.sq09.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 N2 O2 S2'
_chemical_formula_sum            'C38 H48 N2 O2 S2'
_chemical_formula_weight         628.90

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3276(14)
_cell_length_b                   13.1420(19)
_cell_length_c                   15.226(2)
_cell_angle_alpha                108.135(3)
_cell_angle_beta                 100.865(3)
_cell_angle_gamma                98.281(2)
_cell_volume                     1700.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    1001
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.29
_exptl_crystal_description       Block
_exptl_crystal_colour            'Blue green'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9463
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10355
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1682
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.20
_reflns_number_total             7278
_reflns_number_gt                3191
_reflns_threshold_expression     >2sigma

_computing_data_collection       'SMART '
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0000P)²+1.3945P] 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         7278
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   0.690
_refine_ls_restrained_S_all      0.690
_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 1.3943(4) 0.3357(2) 0.4829(2) 0.0258(8) Uani 1 1 d . . .
C2 C 1.4648(4) 0.2940(3) 0.5480(2) 0.0342(8) Uani 1 1 d . . .
H2 H 1.4153 0.2744 0.5913 0.041 Uiso 1 1 calc R . .
C3 C 1.6100(4) 0.2817(3) 0.5478(2) 0.0382(9) Uani 1 1 d . . .
H3 H 1.6616 0.2543 0.5924 0.046 Uiso 1 1 calc R . .
C4 C 1.6806(4) 0.3092(3) 0.4832(3) 0.0404(9) Uani 1 1 d . . .
H4 H 1.7792 0.2984 0.4835 0.048 Uiso 1 1 calc R . .
C5 C 1.6109(4) 0.3518(3) 0.4183(2) 0.0344(9) Uani 1 1 d . . .
H5 H 1.6605 0.3718 0.3751 0.041 Uiso 1 1 calc R . .
C6 C 1.4656(4) 0.3641(2) 0.4190(2) 0.0272(8) Uani 1 1 d . . .
C7 C 1.2048(4) 0.3931(2) 0.3996(2) 0.0256(8) Uani 1 1 d . . .
C8 C 1.0614(3) 0.4093(2) 0.3711(2) 0.0261(8) Uani 1 1 d . . .
H8 H 0.9889 0.3872 0.4015 0.031 Uiso 1 1 calc R . .
C9 C 1.0143(4) 0.4547(2) 0.3027(2) 0.0268(8) Uani 1 1 d . . .
C10 C 0.8646(4) 0.4625(3) 0.2587(2) 0.0281(8) Uani 1 1 d . . .
C11 C 1.1627(3) 0.3460(2) 0.5412(2) 0.0275(8) Uani 1 1 d . . .
H11A H 1.0900 0.3939 0.5412 0.033 Uiso 1 1 calc R . .
H11B H 1.2316 0.3736 0.6056 0.033 Uiso 1 1 calc R . .
C12 C 1.0779(4) 0.2298(2) 0.5222(2) 0.0295(8) Uani 1 1 d . . .
H12A H 1.1452 0.1781 0.5097 0.035 Uiso 1 1 calc R . .
H12B H 0.9931 0.2072 0.4652 0.035 Uiso 1 1 calc R . .
C13 C 1.0196(4) 0.2266(3) 0.6089(2) 0.0308(8) Uani 1 1 d . . .
H13A H 1.1061 0.2471 0.6645 0.037 Uiso 1 1 calc R . .
H13B H 0.9587 0.2827 0.6230 0.037 Uiso 1 1 calc R . .
C14 C 0.9256(4) 0.1163(3) 0.5976(2) 0.0334(9) Uani 1 1 d . . .
H14A H 0.9841 0.0590 0.5811 0.040 Uiso 1 1 calc R . .
H14B H 0.8354 0.0969 0.5445 0.040 Uiso 1 1 calc R . .
C15 C 0.8778(4) 0.1181(3) 0.6885(2) 0.0326(8) Uani 1 1 d . . .
H15A H 0.8200 0.1759 0.7050 0.039 Uiso 1 1 calc R . .
H15B H 0.9683 0.1376 0.7414 0.039 Uiso 1 1 calc R . .
C16 C 0.7827(4) 0.0086(3) 0.6797(2) 0.0365(9) Uani 1 1 d . . .
H16A H 0.6921 -0.0109 0.6269 0.044 Uiso 1 1 calc R . .
H16B H 0.8403 -0.0492 0.6631 0.044 Uiso 1 1 calc R . .
C17 C 0.7351(4) 0.0103(3) 0.7705(2) 0.0358(9) Uani 1 1 d . . .
H17A H 0.6792 0.0691 0.7879 0.043 Uiso 1 1 calc R . .
H17B H 0.8256 0.0280 0.8230 0.043 Uiso 1 1 calc R . .
C18 C 0.6378(4) -0.0981(3) 0.7604(3) 0.0487(11) Uani 1 1 d . . .
H18A H 0.5487 -0.1165 0.7067 0.058 Uiso 1 1 calc R . .
H18B H 0.6947 -0.1565 0.7440 0.058 Uiso 1 1 calc R . .
C19 C 0.5863(4) -0.0978(3) 0.8495(3) 0.0696(14) Uani 1 1 d . . .
H19A H 0.6730 -0.0897 0.9008 0.104 Uiso 1 1 calc R . .
H19B H 0.5158 -0.1670 0.8357 0.104 Uiso 1 1 calc R . .
H19C H 0.5371 -0.0365 0.8695 0.104 Uiso 1 1 calc R . .
C20 C 0.5517(4) 0.6553(2) 0.0359(2) 0.0259(8) Uani 1 1 d . . .
C21 C 0.4771(4) 0.6945(3) -0.0295(2) 0.0311(8) Uani 1 1 d . . .
H21 H 0.5174 0.7029 -0.0802 0.037 Uiso 1 1 calc R . .
C22 C 0.3414(4) 0.7213(3) -0.0189(2) 0.0372(9) Uani 1 1 d . . .
H22 H 0.2888 0.7496 -0.0625 0.045 Uiso 1 1 calc R . .
C23 C 0.2812(4) 0.7074(3) 0.0542(2) 0.0364(9) Uani 1 1 d . . .
H23 H 0.1883 0.7268 0.0603 0.044 Uiso 1 1 calc R . .
C24 C 0.3542(4) 0.6660(2) 0.1183(2) 0.0294(8) Uani 1 1 d . . .
H24 H 0.3117 0.6550 0.1675 0.035 Uiso 1 1 calc R . .
C25 C 0.4911(3) 0.6407(2) 0.1092(2) 0.0250(7) Uani 1 1 d . . .
C26 C 0.7414(4) 0.5909(2) 0.1124(2) 0.0268(8) Uani 1 1 d . . .
C27 C 0.8799(4) 0.5682(2) 0.1348(2) 0.0261(8) Uani 1 1 d . . .
H27 H 0.9497 0.5859 0.1009 0.031 Uiso 1 1 calc R . .
C28 C 0.9275(4) 0.5219(2) 0.2020(2) 0.0257(8) Uani 1 1 d . . .
C29 C 1.0772(4) 0.5118(3) 0.2445(2) 0.0259(8) Uani 1 1 d . . .
C30 C 0.7721(3) 0.6303(2) -0.0343(2) 0.0263(8) Uani 1 1 d . . .
H30A H 0.6997 0.6052 -0.0974 0.032 Uiso 1 1 calc R . .
H30B H 0.8410 0.5793 -0.0372 0.032 Uiso 1 1 calc R . .
C31 C 0.8617(3) 0.7450(2) -0.0146(2) 0.0270(8) Uani 1 1 d . . .
H31A H 0.9412 0.7677 0.0451 0.032 Uiso 1 1 calc R . .
H31B H 0.7951 0.7977 -0.0062 0.032 Uiso 1 1 calc R . .
C32 C 0.9321(4) 0.7471(2) -0.0971(2) 0.0287(8) Uani 1 1 d . . .
H32A H 0.9988 0.6944 -0.1044 0.034 Uiso 1 1 calc R . .
H32B H 0.8517 0.7217 -0.1567 0.034 Uiso 1 1 calc R . .
C33 C 1.0213(4) 0.8587(2) -0.0850(2) 0.0298(8) Uani 1 1 d . . .
H33A H 1.1081 0.8810 -0.0292 0.036 Uiso 1 1 calc R . .
H33B H 0.9579 0.9131 -0.0716 0.036 Uiso 1 1 calc R . .
C34 C 1.0776(4) 0.8603(3) -0.1728(2) 0.0317(8) Uani 1 1 d . . .
H34A H 1.1387 0.8044 -0.1870 0.038 Uiso 1 1 calc R . .
H34B H 0.9904 0.8395 -0.2281 0.038 Uiso 1 1 calc R . .
C35 C 1.1704(4) 0.9706(3) -0.1616(2) 0.0336(8) Uani 1 1 d . . .
H35A H 1.2602 0.9897 -0.1083 0.040 Uiso 1 1 calc R . .
H35B H 1.1111 1.0272 -0.1442 0.040 Uiso 1 1 calc R . .
C36 C 1.2200(4) 0.9737(3) -0.2507(2) 0.0331(8) Uani 1 1 d . . .
H36A H 1.2755 0.9150 -0.2698 0.040 Uiso 1 1 calc R . .
H36B H 1.1302 0.9580 -0.3033 0.040 Uiso 1 1 calc R . .
C37 C 1.3184(4) 1.0828(3) -0.2373(2) 0.0369(9) Uani 1 1 d . . .
H37A H 1.2629 1.1416 -0.2182 0.044 Uiso 1 1 calc R . .
H37B H 1.4083 1.0985 -0.1848 0.044 Uiso 1 1 calc R . .
C38 C 1.3673(4) 1.0854(3) -0.3263(2) 0.0498(11) Uani 1 1 d . . .
H38A H 1.4159 1.0242 -0.3485 0.075 Uiso 1 1 calc R . .
H38B H 1.4380 1.1549 -0.3116 0.075 Uiso 1 1 calc R . .
H38C H 1.2797 1.0790 -0.3764 0.075 Uiso 1 1 calc R . .
N1 N 1.2493(3) 0.3547(2) 0.47177(17) 0.0249(6) Uani 1 1 d . . .
N2 N 0.6906(3) 0.6257(2) 0.03842(17) 0.0253(6) Uani 1 1 d . . .
O1 O 0.7370(2) 0.43044(18) 0.26550(15) 0.0364(6) Uani 1 1 d . . .
O2 O 1.2031(2) 0.54032(18) 0.23547(15) 0.0359(6) Uani 1 1 d . . .
S1 S 1.34994(9) 0.41299(7) 0.34501(6) 0.0289(2) Uani 1 1 d . . .
S2 S 0.60774(9) 0.58807(7) 0.17947(6) 0.0289(2) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(4) . ?
C1 C6 1.388(4) . ?
C1 N1 1.399(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 S1 1.742(3) . ?
C7 N1 1.367(4) . ?
C7 C8 1.394(4) . ?
C7 S1 1.747(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.463(4) . ?
C9 C29 1.475(4) . ?
C10 O1 1.239(4) . ?
C10 C28 1.476(4) . ?
C11 N1 1.468(3) . ?
C11 C12 1.526(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.526(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.531(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.379(4) . ?
C20 C25 1.394(4) . ?
C20 N2 1.403(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9500 . ?
C25 S2 1.745(3) . ?
C26 C27 1.373(4) . ?
C26 N2 1.373(4) . ?
C26 S2 1.757(3) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.467(4) . ?
C29 O2 1.227(3) . ?
C30 N2 1.468(3) . ?
C30 C31 1.524(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.529(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.517(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.530(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.519(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.524(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.520(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 C6 121.4(3) . . ?
C2 C1 N1 126.6(3) . . ?
C6 C1 N1 111.9(3) . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 H5 121.4 . . ?
C6 C5 H5 121.4 . . ?
C1 C6 C5 121.1(3) . . ?
C1 C6 S1 111.4(2) . . ?
C5 C6 S1 127.5(3) . . ?
N1 C7 C8 124.5(3) . . ?
N1 C7 S1 110.5(2) . . ?
C8 C7 S1 124.9(2) . . ?
C9 C8 C7 126.4(3) . . ?
C9 C8 H8 116.8 . . ?
C7 C8 H8 116.8 . . ?
C8 C9 C10 130.9(3) . . ?
C8 C9 C29 139.7(3) . . ?
C10 C9 C29 89.5(3) . . ?
O1 C10 C9 134.4(3) . . ?
O1 C10 C28 134.9(3) . . ?
C9 C10 C28 90.7(3) . . ?
N1 C11 C12 114.3(2) . . ?
N1 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N1 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 C13 109.5(2) . . ?
C11 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 115.1(3) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 111.9(3) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 113.4(3) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.4(3) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 113.0(3) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 114.0(3) . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 121.1(3) . . ?
C21 C20 N2 126.6(3) . . ?
C25 C20 N2 112.3(3) . . ?
C20 C21 C22 118.0(3) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 S2 128.4(3) . . ?
C20 C25 S2 111.1(2) . . ?
C27 C26 N2 125.2(3) . . ?
C27 C26 S2 124.6(2) . . ?
N2 C26 S2 110.1(2) . . ?
C26 C27 C28 126.1(3) . . ?
C26 C27 H27 116.9 . . ?
C28 C27 H27 116.9 . . ?
C27 C28 C29 131.2(3) . . ?
C27 C28 C10 139.5(3) . . ?
C29 C28 C10 89.3(3) . . ?
O2 C29 C28 134.4(3) . . ?
O2 C29 C9 135.1(3) . . ?
C28 C29 C9 90.5(2) . . ?
N2 C30 C31 112.8(2) . . ?
N2 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N2 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 110.5(2) . . ?
C30 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C33 C32 C31 114.4(2) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 113.0(3) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C35 C34 C33 114.1(3) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 114.0(3) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C35 113.6(3) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 113.3(3) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 N1 C1 114.9(3) . . ?
C7 N1 C11 124.0(3) . . ?
C1 N1 C11 120.7(3) . . ?
C26 N2 C20 114.9(3) . . ?
C26 N2 C30 123.5(3) . . ?
C20 N2 C30 121.7(3) . . ?
C6 S1 C7 91.23(15) . . ?
C25 S2 C26 91.55(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.3(5) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C2 C3 C4 C5 1.5(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 S1 179.4(3) . . . . ?
N1 C1 C6 S1 -0.5(3) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 S1 -178.9(3) . . . . ?
N1 C7 C8 C9 175.5(3) . . . . ?
S1 C7 C8 C9 -7.5(5) . . . . ?
C7 C8 C9 C10 170.9(3) . . . . ?
C7 C8 C9 C29 -9.1(6) . . . . ?
C8 C9 C10 O1 -2.3(6) . . . . ?
C29 C9 C10 O1 177.7(4) . . . . ?
C8 C9 C10 C28 178.7(3) . . . . ?
C29 C9 C10 C28 -1.3(2) . . . . ?
N1 C11 C12 C13 168.3(3) . . . . ?
C11 C12 C13 C14 177.0(3) . . . . ?
C12 C13 C14 C15 177.3(3) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
C14 C15 C16 C17 179.9(3) . . . . ?
C15 C16 C17 C18 178.8(3) . . . . ?
C16 C17 C18 C19 -178.9(3) . . . . ?
C25 C20 C21 C22 1.4(5) . . . . ?
N2 C20 C21 C22 -178.8(3) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 C24 -0.4(5) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C20 -1.1(5) . . . . ?
C23 C24 C25 S2 179.8(3) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
N2 C20 C25 C24 179.8(3) . . . . ?
C21 C20 C25 S2 178.9(3) . . . . ?
N2 C20 C25 S2 -0.9(3) . . . . ?
N2 C26 C27 C28 -172.5(3) . . . . ?
S2 C26 C27 C28 11.9(5) . . . . ?
C26 C27 C28 C29 -167.5(3) . . . . ?
C26 C27 C28 C10 14.7(6) . . . . ?
O1 C10 C28 C27 0.6(7) . . . . ?
C9 C10 C28 C27 179.6(4) . . . . ?
O1 C10 C28 C29 -177.7(4) . . . . ?
C9 C10 C28 C29 1.3(2) . . . . ?
C27 C28 C29 O2 0.8(6) . . . . ?
C10 C28 C29 O2 179.4(4) . . . . ?
C27 C28 C29 C9 -179.8(3) . . . . ?
C10 C28 C29 C9 -1.3(2) . . . . ?
C8 C9 C29 O2 0.7(7) . . . . ?
C10 C9 C29 O2 -179.3(4) . . . . ?
C8 C9 C29 C28 -178.7(4) . . . . ?
C10 C9 C29 C28 1.3(2) . . . . ?
N2 C30 C31 C32 -174.7(3) . . . . ?
C30 C31 C32 C33 178.8(3) . . . . ?
C31 C32 C33 C34 -174.5(3) . . . . ?
C32 C33 C34 C35 -178.7(3) . . . . ?
C33 C34 C35 C36 -177.2(3) . . . . ?
C34 C35 C36 C37 -177.5(3) . . . . ?
C35 C36 C37 C38 -179.9(3) . . . . ?
C8 C7 N1 C1 174.7(3) . . . . ?
S1 C7 N1 C1 -2.6(3) . . . . ?
C8 C7 N1 C11 -12.7(5) . . . . ?
S1 C7 N1 C11 169.9(2) . . . . ?
C2 C1 N1 C7 -177.9(3) . . . . ?
C6 C1 N1 C7 2.1(4) . . . . ?
C2 C1 N1 C11 9.3(5) . . . . ?
C6 C1 N1 C11 -170.8(2) . . . . ?
C12 C11 N1 C7 102.5(3) . . . . ?
C12 C11 N1 C1 -85.4(4) . . . . ?
C27 C26 N2 C20 -173.3(3) . . . . ?
S2 C26 N2 C20 2.9(3) . . . . ?
C27 C26 N2 C30 7.9(5) . . . . ?
S2 C26 N2 C30 -175.9(2) . . . . ?
C21 C20 N2 C26 178.8(3) . . . . ?
C25 C20 N2 C26 -1.3(4) . . . . ?
C21 C20 N2 C30 -2.3(5) . . . . ?
C25 C20 N2 C30 177.5(2) . . . . ?
C31 C30 N2 C26 -98.8(3) . . . . ?
C31 C30 N2 C20 82.4(3) . . . . ?
C1 C6 S1 C7 -0.8(2) . . . . ?
C5 C6 S1 C7 178.8(3) . . . . ?
N1 C7 S1 C6 1.9(2) . . . . ?
C8 C7 S1 C6 -175.5(3) . . . . ?
C24 C25 S2 C26 -178.7(3) . . . . ?
C20 C25 S2 C26 2.1(2) . . . . ?
C27 C26 S2 C25 173.4(3) . . . . ?
N2 C26 S2 C25 -2.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.867
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 876218'
#######################################################################
#
#                 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_sq10
#TrackingRef '10704_web_deposit_cif_file_3_KanUeji_1334389689.sq10.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 N2 O2 S2'
_chemical_formula_sum            'C40 H52 N2 O2 S2'
_chemical_formula_weight         656.96

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3051(6)
_cell_length_b                   14.0599(9)
_cell_length_c                   14.9553(9)
_cell_angle_alpha                80.6460(10)
_cell_angle_beta                 75.1320(10)
_cell_angle_gamma                72.9050(10)
_cell_volume                     1799.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    2780
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.27
_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9365
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11015
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         27.45
_reflns_number_total             7674
_reflns_number_gt                5308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0658P)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         7674
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 -0.3815(3) -0.14329(16) 0.54976(15) 0.0261(5) Uani 1 1 d . . .
C2 C -0.4618(3) -0.17405(17) 0.63563(16) 0.0311(5) Uani 1 1 d . . .
H2 H -0.4185 -0.1875 0.6889 0.037 Uiso 1 1 calc R . .
C3 C -0.6075(3) -0.18464(18) 0.64151(17) 0.0381(6) Uani 1 1 d . . .
H3 H -0.6648 -0.2061 0.6996 0.046 Uiso 1 1 calc R . .
C4 C -0.6713(3) -0.16435(19) 0.56384(17) 0.0392(6) Uani 1 1 d . . .
H4 H -0.7712 -0.1726 0.5699 0.047 Uiso 1 1 calc R . .
C5 C -0.5929(3) -0.13263(17) 0.47830(16) 0.0340(6) Uani 1 1 d . . .
H5 H -0.6374 -0.1181 0.4255 0.041 Uiso 1 1 calc R . .
C6 C -0.4464(3) -0.12263(16) 0.47187(15) 0.0274(5) Uani 1 1 d . . .
C7 C -0.1795(3) -0.10259(16) 0.43718(15) 0.0257(5) Uani 1 1 d . . .
C8 C -0.0323(3) -0.09126(16) 0.39976(15) 0.0280(5) Uani 1 1 d . . .
H8 H 0.0365 -0.1084 0.4406 0.034 Uiso 1 1 calc R . .
C9 C 0.0252(3) -0.05742(16) 0.30869(15) 0.0268(5) Uani 1 1 d . . .
C10 C 0.1776(3) -0.04293(16) 0.26254(15) 0.0269(5) Uani 1 1 d . . .
C11 C -0.1515(3) -0.13766(16) 0.60222(14) 0.0275(5) Uani 1 1 d . . .
H11A H -0.2270 -0.1106 0.6580 0.033 Uiso 1 1 calc R . .
H11B H -0.0779 -0.0958 0.5815 0.033 Uiso 1 1 calc R . .
C12 C -0.0639(3) -0.24385(16) 0.62885(15) 0.0292(5) Uani 1 1 d . . .
H12A H 0.0276 -0.2662 0.5785 0.035 Uiso 1 1 calc R . .
H12B H -0.1308 -0.2893 0.6370 0.035 Uiso 1 1 calc R . .
C13 C -0.0126(3) -0.24864(17) 0.71900(15) 0.0300(5) Uani 1 1 d . . .
H13A H 0.0487 -0.1998 0.7109 0.036 Uiso 1 1 calc R . .
H13B H -0.1054 -0.2280 0.7690 0.036 Uiso 1 1 calc R . .
C14 C 0.0826(3) -0.35085(17) 0.75008(16) 0.0359(6) Uani 1 1 d . . .
H14A H 0.0265 -0.4014 0.7524 0.043 Uiso 1 1 calc R . .
H14B H 0.1814 -0.3686 0.7039 0.043 Uiso 1 1 calc R . .
C15 C 0.1157(3) -0.35352(17) 0.84471(16) 0.0375(6) Uani 1 1 d . . .
H15A H 0.0166 -0.3288 0.8888 0.045 Uiso 1 1 calc R . .
H15B H 0.1787 -0.3064 0.8401 0.045 Uiso 1 1 calc R . .
C16 C 0.1987(3) -0.45524(18) 0.88540(17) 0.0415(7) Uani 1 1 d . . .
H16A H 0.1383 -0.5037 0.8889 0.050 Uiso 1 1 calc R . .
H16B H 0.3007 -0.4792 0.8437 0.050 Uiso 1 1 calc R . .
C17 C 0.2209(3) -0.45113(18) 0.98173(17) 0.0426(7) Uani 1 1 d . . .
H17A H 0.1185 -0.4231 1.0214 0.051 Uiso 1 1 calc R . .
H17B H 0.2835 -0.4037 0.9766 0.051 Uiso 1 1 calc R . .
C18 C 0.2967(3) -0.54904(18) 1.03139(17) 0.0408(7) Uani 1 1 d . . .
H18A H 0.2340 -0.5969 1.0383 0.049 Uiso 1 1 calc R . .
H18B H 0.3998 -0.5778 0.9927 0.049 Uiso 1 1 calc R . .
C19 C 0.3145(4) -0.53680(19) 1.12617(17) 0.0476(7) Uani 1 1 d . . .
H19A H 0.3779 -0.4893 1.1188 0.057 Uiso 1 1 calc R . .
H19B H 0.2114 -0.5069 1.1641 0.057 Uiso 1 1 calc R . .
C20 C 0.3878(4) -0.6327(2) 1.17814(19) 0.0555(8) Uani 1 1 d . . .
H20A H 0.3241 -0.6795 1.1879 0.083 Uiso 1 1 calc R . .
H20B H 0.3959 -0.6185 1.2384 0.083 Uiso 1 1 calc R . .
H20C H 0.4909 -0.6623 1.1419 0.083 Uiso 1 1 calc R . .
C21 C 0.4905(3) 0.15907(16) -0.03066(15) 0.0251(5) Uani 1 1 d . . .
C22 C 0.5665(3) 0.20698(17) -0.10923(16) 0.0313(5) Uani 1 1 d . . .
H22 H 0.5265 0.2260 -0.1638 0.038 Uiso 1 1 calc R . .
C23 C 0.7022(3) 0.22597(18) -0.10536(17) 0.0358(6) Uani 1 1 d . . .
H23 H 0.7559 0.2590 -0.1581 0.043 Uiso 1 1 calc R . .
C24 C 0.7616(3) 0.19771(18) -0.02590(17) 0.0363(6) Uani 1 1 d . . .
H24 H 0.8560 0.2109 -0.0256 0.044 Uiso 1 1 calc R . .
C25 C 0.6861(3) 0.15085(17) 0.05271(17) 0.0334(6) Uani 1 1 d . . .
H25 H 0.7267 0.1317 0.1070 0.040 Uiso 1 1 calc R . .
C26 C 0.5493(3) 0.13274(16) 0.04969(15) 0.0264(5) Uani 1 1 d . . .
C27 C 0.3048(3) 0.08542(15) 0.06504(14) 0.0240(5) Uani 1 1 d . . .
C28 C 0.1694(3) 0.05566(16) 0.09333(15) 0.0266(5) Uani 1 1 d . . .
H28 H 0.1042 0.0710 0.0505 0.032 Uiso 1 1 calc R . .
C29 C 0.1203(3) 0.00541(16) 0.17871(15) 0.0263(5) Uani 1 1 d . . .
C30 C -0.0285(3) -0.01603(17) 0.22213(15) 0.0304(5) Uani 1 1 d . . .
C31 C 0.2747(3) 0.15119(16) -0.09697(14) 0.0261(5) Uani 1 1 d . . .
H31A H 0.2159 0.1013 -0.0909 0.031 Uiso 1 1 calc R . .
H31B H 0.3510 0.1455 -0.1571 0.031 Uiso 1 1 calc R . .
C32 C 0.1655(3) 0.25514(17) -0.09591(15) 0.0299(5) Uani 1 1 d . . .
H32A H 0.2236 0.3042 -0.0970 0.036 Uiso 1 1 calc R . .
H32B H 0.0855 0.2589 -0.0374 0.036 Uiso 1 1 calc R . .
C33 C 0.0866(3) 0.28338(18) -0.17836(16) 0.0354(6) Uani 1 1 d . . .
H33A H 0.0617 0.2236 -0.1907 0.042 Uiso 1 1 calc R . .
H33B H -0.0119 0.3347 -0.1606 0.042 Uiso 1 1 calc R . .
C34 C 0.1806(3) 0.32305(19) -0.26745(16) 0.0398(6) Uani 1 1 d . . .
H34A H 0.2795 0.2724 -0.2862 0.048 Uiso 1 1 calc R . .
H34B H 0.2041 0.3840 -0.2567 0.048 Uiso 1 1 calc R . .
C35 C 0.0929(4) 0.3478(2) -0.34552(18) 0.0569(9) Uani 1 1 d . . .
H35A H 0.0567 0.2892 -0.3489 0.068 Uiso 1 1 calc R . .
H35B H 0.0005 0.4039 -0.3287 0.068 Uiso 1 1 calc R . .
C36 C 0.1817(4) 0.3754(2) -0.4403(2) 0.0705(11) Uani 1 1 d . . .
H36A H 0.2827 0.3251 -0.4527 0.085 Uiso 1 1 calc R . .
H36B H 0.1251 0.3716 -0.4868 0.085 Uiso 1 1 calc R . .
C37 C 0.2092(4) 0.4757(2) -0.4542(2) 0.0617(9) Uani 1 1 d . . .
H37A H 0.2717 0.4785 -0.4107 0.074 Uiso 1 1 calc R . .
H37B H 0.1090 0.5261 -0.4388 0.074 Uiso 1 1 calc R . .
C38 C 0.2923(4) 0.5026(2) -0.5539(2) 0.0690(10) Uani 1 1 d . . .
H38A H 0.3953 0.4546 -0.5679 0.083 Uiso 1 1 calc R . .
H38B H 0.2331 0.4955 -0.5977 0.083 Uiso 1 1 calc R . .
C39 C 0.3113(4) 0.6067(3) -0.5694(2) 0.0727(10) Uani 1 1 d . . .
H39A H 0.2076 0.6540 -0.5561 0.087 Uiso 1 1 calc R . .
H39B H 0.3674 0.6137 -0.5239 0.087 Uiso 1 1 calc R . .
C40 C 0.3943(5) 0.6366(3) -0.6642(2) 0.0949(13) Uani 1 1 d . . .
H40A H 0.4970 0.5900 -0.6788 0.142 Uiso 1 1 calc R . .
H40B H 0.4045 0.7044 -0.6664 0.142 Uiso 1 1 calc R . .
H40C H 0.3361 0.6350 -0.7098 0.142 Uiso 1 1 calc R . .
N1 N -0.2335(2) -0.12967(13) 0.52853(12) 0.0253(4) Uani 1 1 d . . .
N2 N 0.3558(2) 0.12994(13) -0.02046(12) 0.0241(4) Uani 1 1 d . . .
O1 O 0.30189(19) -0.06489(12) 0.28644(10) 0.0351(4) Uani 1 1 d . . .
O2 O -0.1475(2) -0.00350(13) 0.19529(11) 0.0442(5) Uani 1 1 d . . .
S1 S -0.31967(7) -0.08631(4) 0.37344(4) 0.02948(16) Uani 1 1 d . . .
S2 S 0.43173(7) 0.07370(4) 0.13711(4) 0.02765(16) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(3) . ?
C1 N1 1.395(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 S1 1.743(2) . ?
C7 N1 1.362(3) . ?
C7 C8 1.387(3) . ?
C7 S1 1.747(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.466(3) . ?
C9 C30 1.477(3) . ?
C10 O1 1.236(3) . ?
C10 C29 1.473(3) . ?
C11 N1 1.466(3) . ?
C11 C12 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.519(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.509(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.390(3) . ?
C21 N2 1.395(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 S2 1.744(2) . ?
C27 N2 1.362(3) . ?
C27 C28 1.386(3) . ?
C27 S2 1.751(2) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.466(3) . ?
C30 O2 1.228(3) . ?
C31 N2 1.472(3) . ?
C31 C32 1.515(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.533(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.500(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.478(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.537(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.499(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.490(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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 N1 127.0(2) . . ?
C2 C1 C6 120.8(2) . . ?
N1 C1 C6 112.19(19) . . ?
C1 C2 C3 117.8(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 S1 127.96(18) . . ?
C1 C6 S1 110.93(18) . . ?
N1 C7 C8 124.4(2) . . ?
N1 C7 S1 110.86(17) . . ?
C8 C7 S1 124.70(17) . . ?
C7 C8 C9 126.8(2) . . ?
C7 C8 H8 116.6 . . ?
C9 C8 H8 116.6 . . ?
C8 C9 C10 131.0(2) . . ?
C8 C9 C30 139.6(2) . . ?
C10 C9 C30 89.33(18) . . ?
O1 C10 C9 133.3(2) . . ?
O1 C10 C29 136.2(2) . . ?
C9 C10 C29 90.53(18) . . ?
N1 C11 C12 113.85(18) . . ?
N1 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 110.17(18) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 114.71(19) . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C13 112.17(19) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 115.9(2) . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C17 C16 C15 112.0(2) . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C18 117.0(2) . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17A 108.0 . . ?
C16 C17 H17B 108.0 . . ?
C18 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C19 C18 C17 112.9(2) . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.4(2) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 127.3(2) . . ?
C22 C21 C26 120.6(2) . . ?
N2 C21 C26 112.14(19) . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C22 C23 C24 121.3(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C25 C26 C21 121.3(2) . . ?
C25 C26 S2 127.73(18) . . ?
C21 C26 S2 110.91(17) . . ?
N2 C27 C28 125.5(2) . . ?
N2 C27 S2 110.60(16) . . ?
C28 C27 S2 123.87(17) . . ?
C27 C28 C29 125.9(2) . . ?
C27 C28 H28 117.0 . . ?
C29 C28 H28 117.0 . . ?
C28 C29 C30 130.9(2) . . ?
C28 C29 C10 139.6(2) . . ?
C30 C29 C10 89.46(18) . . ?
O2 C30 C29 133.6(2) . . ?
O2 C30 C9 136.0(2) . . ?
C29 C30 C9 90.40(18) . . ?
N2 C31 C32 110.92(17) . . ?
N2 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N2 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C33 112.79(18) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 115.0(2) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 110.9(2) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 115.9(3) . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35B 108.3 . . ?
C34 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C37 C36 C35 115.3(3) . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C36 C37 C38 113.2(3) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 113.1(3) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 115.8(3) . . ?
C40 C39 H39A 108.3 . . ?
C38 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 N1 C1 114.73(18) . . ?
C7 N1 C11 124.43(19) . . ?
C1 N1 C11 120.70(18) . . ?
C27 N2 C21 115.02(18) . . ?
C27 N2 C31 124.10(19) . . ?
C21 N2 C31 120.82(18) . . ?
C6 S1 C7 91.20(11) . . ?
C26 S2 C27 91.29(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -178.9(2) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 S1 178.85(19) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
N1 C1 C6 C5 179.4(2) . . . . ?
C2 C1 C6 S1 -179.65(17) . . . . ?
N1 C1 C6 S1 -0.1(2) . . . . ?
N1 C7 C8 C9 -175.3(2) . . . . ?
S1 C7 C8 C9 5.9(3) . . . . ?
C7 C8 C9 C10 -179.9(2) . . . . ?
C7 C8 C9 C30 5.5(5) . . . . ?
C8 C9 C10 O1 8.4(4) . . . . ?
C30 C9 C10 O1 -175.1(3) . . . . ?
C8 C9 C10 C29 -172.4(2) . . . . ?
C30 C9 C10 C29 4.07(17) . . . . ?
N1 C11 C12 C13 -167.48(19) . . . . ?
C11 C12 C13 C14 -177.4(2) . . . . ?
C12 C13 C14 C15 -174.0(2) . . . . ?
C13 C14 C15 C16 174.9(2) . . . . ?
C14 C15 C16 C17 -177.7(2) . . . . ?
C15 C16 C17 C18 177.6(2) . . . . ?
C16 C17 C18 C19 179.6(3) . . . . ?
C17 C18 C19 C20 179.3(3) . . . . ?
N2 C21 C22 C23 -177.7(2) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C24 C25 C26 S2 178.96(18) . . . . ?
C22 C21 C26 C25 -1.8(3) . . . . ?
N2 C21 C26 C25 177.1(2) . . . . ?
C22 C21 C26 S2 -179.90(17) . . . . ?
N2 C21 C26 S2 -1.0(2) . . . . ?
N2 C27 C28 C29 176.4(2) . . . . ?
S2 C27 C28 C29 -5.6(3) . . . . ?
C27 C28 C29 C30 169.2(2) . . . . ?
C27 C28 C29 C10 -7.5(4) . . . . ?
O1 C10 C29 C28 -7.5(5) . . . . ?
C9 C10 C29 C28 173.4(3) . . . . ?
O1 C10 C29 C30 175.0(3) . . . . ?
C9 C10 C29 C30 -4.10(17) . . . . ?
C28 C29 C30 O2 6.2(5) . . . . ?
C10 C29 C30 O2 -176.0(3) . . . . ?
C28 C29 C30 C9 -173.8(2) . . . . ?
C10 C29 C30 C9 4.07(17) . . . . ?
C8 C9 C30 O2 -8.1(5) . . . . ?
C10 C9 C30 O2 176.0(3) . . . . ?
C8 C9 C30 C29 171.8(3) . . . . ?
C10 C9 C30 C29 -4.09(17) . . . . ?
N2 C31 C32 C33 176.01(19) . . . . ?
C31 C32 C33 C34 -83.3(3) . . . . ?
C32 C33 C34 C35 179.3(2) . . . . ?
C33 C34 C35 C36 -172.5(2) . . . . ?
C34 C35 C36 C37 -73.5(4) . . . . ?
C35 C36 C37 C38 -176.7(3) . . . . ?
C36 C37 C38 C39 176.4(3) . . . . ?
C37 C38 C39 C40 178.6(3) . . . . ?
C8 C7 N1 C1 -175.8(2) . . . . ?
S1 C7 N1 C1 3.2(2) . . . . ?
C8 C7 N1 C11 8.6(3) . . . . ?
S1 C7 N1 C11 -172.51(16) . . . . ?
C2 C1 N1 C7 177.5(2) . . . . ?
C6 C1 N1 C7 -2.0(3) . . . . ?
C2 C1 N1 C11 -6.6(3) . . . . ?
C6 C1 N1 C11 173.82(18) . . . . ?
C12 C11 N1 C7 -98.7(2) . . . . ?
C12 C11 N1 C1 85.8(2) . . . . ?
C28 C27 N2 C21 176.0(2) . . . . ?
S2 C27 N2 C21 -2.3(2) . . . . ?
C28 C27 N2 C31 -1.4(3) . . . . ?
S2 C27 N2 C31 -179.63(15) . . . . ?
C22 C21 N2 C27 -179.0(2) . . . . ?
C26 C21 N2 C27 2.2(3) . . . . ?
C22 C21 N2 C31 -1.6(3) . . . . ?
C26 C21 N2 C31 179.62(18) . . . . ?
C32 C31 N2 C27 91.8(2) . . . . ?
C32 C31 N2 C21 -85.5(2) . . . . ?
C5 C6 S1 C7 -177.9(2) . . . . ?
C1 C6 S1 C7 1.53(17) . . . . ?
N1 C7 S1 C6 -2.65(17) . . . . ?
C8 C7 S1 C6 176.3(2) . . . . ?
C25 C26 S2 C27 -178.1(2) . . . . ?
C21 C26 S2 C27 -0.19(17) . . . . ?
N2 C27 S2 C26 1.37(16) . . . . ?
C28 C27 S2 C26 -176.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.933
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 876219'
#######################################################################
#
#                 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_sq12
#TrackingRef '10705_web_deposit_cif_file_4_KanUeji_1334389689.sq12.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 N2 O2 S2'
_chemical_formula_sum            'C44 H60 N2 O2 S2'
_chemical_formula_weight         713.06

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8143(5)
_cell_length_b                   9.4382(6)
_cell_length_c                   15.2024(10)
_cell_angle_alpha                77.7420(10)
_cell_angle_beta                 76.2150(10)
_cell_angle_gamma                66.0630(10)
_cell_volume                     986.79(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    1349
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      26.90
_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             386
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9563
_exptl_absorpt_correction_T_max  0.9778
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6047
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4195
_reflns_number_gt                2836
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0489P)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         4195
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_restrained_S_all      0.916
_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 0.0064(3) 0.8968(3) 0.14127(14) 0.0252(5) Uani 1 1 d . . .
C2 C 0.1519(3) 0.7719(3) 0.17734(15) 0.0328(6) Uani 1 1 d . . .
H2 H 0.2525 0.7872 0.1938 0.039 Uiso 1 1 calc R . .
C3 C 0.1467(3) 0.6246(3) 0.18869(16) 0.0373(6) Uani 1 1 d . . .
H3 H 0.2456 0.5375 0.2131 0.045 Uiso 1 1 calc R . .
C4 C 0.0004(3) 0.6009(3) 0.16525(16) 0.0376(6) Uani 1 1 d . . .
H4 H 0.0011 0.4980 0.1733 0.045 Uiso 1 1 calc R . .
C5 C -0.1466(3) 0.7249(3) 0.13033(15) 0.0312(5) Uani 1 1 d . . .
H5 H -0.2474 0.7092 0.1143 0.037 Uiso 1 1 calc R . .
C6 C -0.1424(3) 0.8730(3) 0.11937(13) 0.0247(5) Uani 1 1 d . . .
C7 C -0.1747(3) 1.1529(3) 0.08768(13) 0.0238(5) Uani 1 1 d . . .
C8 C -0.2257(3) 1.3125(3) 0.06511(14) 0.0265(5) Uani 1 1 d . . .
H8 H -0.1437 1.3564 0.0758 0.032 Uiso 1 1 calc R . .
C9 C -0.3853(3) 1.4154(3) 0.02832(14) 0.0264(5) Uani 1 1 d . . .
C10 C -0.4463(3) 1.5833(3) -0.00097(15) 0.0311(5) Uani 1 1 d . . .
C11 C 0.1304(3) 1.1056(3) 0.13602(14) 0.0249(5) Uani 1 1 d . . .
H11A H 0.1391 1.1932 0.0884 0.030 Uiso 1 1 calc R . .
H11B H 0.2561 1.0188 0.1304 0.030 Uiso 1 1 calc R . .
C12 C 0.0808(3) 1.1585(3) 0.22999(13) 0.0255(5) Uani 1 1 d . . .
H12A H 0.0382 1.0827 0.2759 0.031 Uiso 1 1 calc R . .
H12B H -0.0261 1.2612 0.2299 0.031 Uiso 1 1 calc R . .
C13 C 0.2489(3) 1.1724(3) 0.25762(14) 0.0268(5) Uani 1 1 d . . .
H13A H 0.3196 1.2162 0.2034 0.032 Uiso 1 1 calc R . .
H13B H 0.2000 1.2461 0.3035 0.032 Uiso 1 1 calc R . .
C14 C 0.3846(3) 1.0159(3) 0.29726(15) 0.0294(5) Uani 1 1 d . . .
H14A H 0.4438 0.9463 0.2490 0.035 Uiso 1 1 calc R . .
H14B H 0.3107 0.9667 0.3469 0.035 Uiso 1 1 calc R . .
C15 C 0.5414(3) 1.0285(3) 0.33496(15) 0.0295(5) Uani 1 1 d . . .
H15A H 0.4829 1.1054 0.3793 0.035 Uiso 1 1 calc R . .
H15B H 0.6230 1.0684 0.2842 0.035 Uiso 1 1 calc R . .
C16 C 0.6651(3) 0.8733(3) 0.38193(15) 0.0321(6) Uani 1 1 d . . .
H16A H 0.5825 0.8305 0.4303 0.039 Uiso 1 1 calc R . .
H16B H 0.7291 0.7983 0.3367 0.039 Uiso 1 1 calc R . .
C17 C 0.8141(3) 0.8865(3) 0.42404(15) 0.0331(6) Uani 1 1 d . . .
H17A H 0.7500 0.9658 0.4668 0.040 Uiso 1 1 calc R . .
H17B H 0.8999 0.9248 0.3750 0.040 Uiso 1 1 calc R . .
C18 C 0.9334(3) 0.7354(3) 0.47516(15) 0.0321(6) Uani 1 1 d . . .
H18A H 0.9966 0.6552 0.4330 0.038 Uiso 1 1 calc R . .
H18B H 0.8487 0.6978 0.5253 0.038 Uiso 1 1 calc R . .
C19 C 1.0838(3) 0.7530(3) 0.51507(15) 0.0334(6) Uani 1 1 d . . .
H19A H 1.1721 0.7851 0.4643 0.040 Uiso 1 1 calc R . .
H19B H 1.0206 0.8381 0.5540 0.040 Uiso 1 1 calc R . .
C20 C 1.1987(3) 0.6067(3) 0.57132(15) 0.0322(6) Uani 1 1 d . . .
H20A H 1.2547 0.5192 0.5341 0.039 Uiso 1 1 calc R . .
H20B H 1.1124 0.5790 0.6251 0.039 Uiso 1 1 calc R . .
C21 C 1.3571(3) 0.6250(3) 0.60403(16) 0.0382(6) Uani 1 1 d . . .
H21A H 1.4465 0.6478 0.5502 0.046 Uiso 1 1 calc R . .
H21B H 1.3016 0.7156 0.6387 0.046 Uiso 1 1 calc R . .
C22 C 1.4671(4) 0.4815(4) 0.66403(18) 0.0578(8) Uani 1 1 d . . .
H22A H 1.3827 0.4649 0.7209 0.087 Uiso 1 1 calc R . .
H22B H 1.5735 0.4974 0.6782 0.087 Uiso 1 1 calc R . .
H22C H 1.5159 0.3898 0.6317 0.087 Uiso 1 1 calc R . .
N1 N -0.0131(2) 1.0533(2) 0.12099(11) 0.0243(4) Uani 1 1 d . . .
O1 O -0.3795(2) 1.6822(2) -0.00234(12) 0.0505(5) Uani 1 1 d . . .
S1 S -0.30702(7) 1.04850(7) 0.07571(4) 0.02594(17) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(3) . ?
C1 C6 1.393(3) . ?
C1 N1 1.395(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 S1 1.746(2) . ?
C7 N1 1.369(3) . ?
C7 C8 1.380(3) . ?
C7 S1 1.751(2) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.458(3) . ?
C9 C10 1.467(3) 2_485 ?
C10 O1 1.234(3) . ?
C10 C9 1.467(3) 2_485 ?
C11 N1 1.474(2) . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.513(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.517(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.519(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

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 C6 120.2(2) . . ?
C2 C1 N1 127.8(2) . . ?
C6 C1 N1 111.96(19) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 117.8(2) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C5 C6 C1 121.5(2) . . ?
C5 C6 S1 127.29(17) . . ?
C1 C6 S1 111.22(16) . . ?
N1 C7 C8 125.28(19) . . ?
N1 C7 S1 110.27(16) . . ?
C8 C7 S1 124.44(16) . . ?
C7 C8 C9 126.4(2) . . ?
C7 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C8 C9 C10 130.2(2) . . ?
C8 C9 C10 140.5(2) . 2_485 ?
C10 C9 C10 89.25(18) . 2_485 ?
O1 C10 C9 133.8(2) . . ?
O1 C10 C9 135.4(2) . 2_485 ?
C9 C10 C9 90.75(18) . 2_485 ?
N1 C11 C12 111.46(16) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 112.54(16) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 112.74(17) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 113.93(18) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 C16 113.23(18) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 113.54(19) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 114.77(19) . . ?
C16 C17 H17A 108.6 . . ?
C18 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C18 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 C19 113.14(19) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 114.76(19) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 113.3(2) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 113.6(2) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 N1 C1 115.22(17) . . ?
C7 N1 C11 123.17(18) . . ?
C1 N1 C11 121.60(17) . . ?
C6 S1 C7 91.26(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.4(3) . . . . ?
N1 C1 C2 C3 -177.4(2) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 S1 179.11(17) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
N1 C1 C6 C5 177.17(19) . . . . ?
C2 C1 C6 S1 179.76(17) . . . . ?
N1 C1 C6 S1 -1.2(2) . . . . ?
N1 C7 C8 C9 177.6(2) . . . . ?
S1 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C10 -177.2(2) . . . . ?
C7 C8 C9 C10 1.9(4) . . . 2_485 ?
C8 C9 C10 O1 0.0(4) . . . . ?
C10 C9 C10 O1 -179.4(3) 2_485 . . . ?
C8 C9 C10 C9 179.4(3) . . . 2_485 ?
C10 C9 C10 C9 0.0 2_485 . . 2_485 ?
N1 C11 C12 C13 164.99(17) . . . . ?
C11 C12 C13 C14 -82.4(2) . . . . ?
C12 C13 C14 C15 -173.67(17) . . . . ?
C13 C14 C15 C16 174.85(18) . . . . ?
C14 C15 C16 C17 -176.84(18) . . . . ?
C15 C16 C17 C18 177.24(19) . . . . ?
C16 C17 C18 C19 179.00(18) . . . . ?
C17 C18 C19 C20 176.67(19) . . . . ?
C18 C19 C20 C21 175.66(18) . . . . ?
C19 C20 C21 C22 177.4(2) . . . . ?
C8 C7 N1 C1 178.39(19) . . . . ?
S1 C7 N1 C1 -2.6(2) . . . . ?
C8 C7 N1 C11 -0.8(3) . . . . ?
S1 C7 N1 C11 178.18(14) . . . . ?
C2 C1 N1 C7 -178.5(2) . . . . ?
C6 C1 N1 C7 2.5(3) . . . . ?
C2 C1 N1 C11 0.7(3) . . . . ?
C6 C1 N1 C11 -178.28(17) . . . . ?
C12 C11 N1 C7 86.5(2) . . . . ?
C12 C11 N1 C1 -92.6(2) . . . . ?
C5 C6 S1 C7 -178.4(2) . . . . ?
C1 C6 S1 C7 -0.21(16) . . . . ?
N1 C7 S1 C6 1.57(15) . . . . ?
C8 C7 S1 C6 -179.43(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 876220'
#######################################################################
#
#                 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_sq14
#TrackingRef '10706_web_deposit_cif_file_5_KanUeji_1334389689.sq14.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H68 N2 O2 S2'
_chemical_formula_sum            'C48 H68 N2 O2 S2'
_chemical_formula_weight         769.16

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7725(7)
_cell_length_b                   9.4508(9)
_cell_length_c                   16.2932(16)
_cell_angle_alpha                90.218(2)
_cell_angle_beta                 97.616(2)
_cell_angle_gamma                113.987(2)
_cell_volume                     1081.63(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    1843
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.88
_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             418
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6592
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         28.25
_reflns_number_total             4626
_reflns_number_gt                3508
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0519P)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         4626
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1255
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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
S1 S 1.25664(7) 1.05698(6) 0.43111(3) 0.02531(15) Uani 1 1 d . . .
C12 C 0.7657(3) 1.1849(2) 0.29065(13) 0.0255(4) Uani 1 1 d . . .
H12A H 0.7783 1.1147 0.2489 0.031 Uiso 1 1 calc R . .
H12B H 0.8737 1.2874 0.2912 0.031 Uiso 1 1 calc R . .
N1 N 0.9308(2) 1.06679(18) 0.38979(11) 0.0243(4) Uani 1 1 d . . .
C1 C 0.8985(3) 0.9127(2) 0.37078(13) 0.0257(4) Uani 1 1 d . . .
C8 C 1.1811(3) 1.3195(2) 0.44078(13) 0.0263(5) Uani 1 1 d . . .
H8 H 1.0914 1.3643 0.4309 0.032 Uiso 1 1 calc R . .
C11 C 0.7765(3) 1.1204(2) 0.37574(13) 0.0251(4) Uani 1 1 d . . .
H11A H 0.7983 1.2019 0.4191 0.030 Uiso 1 1 calc R . .
H11B H 0.6536 1.0327 0.3803 0.030 Uiso 1 1 calc R . .
C14 C 0.4160(3) 1.0519(2) 0.22840(13) 0.0287(5) Uani 1 1 d . . .
H14A H 0.3878 0.9757 0.2717 0.034 Uiso 1 1 calc R . .
H14B H 0.4577 1.0095 0.1830 0.034 Uiso 1 1 calc R . .
O1 O 1.3803(2) 1.68147(18) 0.50206(12) 0.0490(5) Uani 1 1 d . . .
C7 C 1.1150(3) 1.1618(2) 0.42025(13) 0.0238(4) Uani 1 1 d . . .
C13 C 0.5784(3) 1.2026(2) 0.26529(13) 0.0263(5) Uani 1 1 d . . .
H13A H 0.5426 1.2393 0.3146 0.032 Uiso 1 1 calc R . .
H13B H 0.5983 1.2824 0.2241 0.032 Uiso 1 1 calc R . .
C6 C 1.0624(3) 0.8867(2) 0.39107(12) 0.0246(4) Uani 1 1 d . . .
C9 C 1.3659(3) 1.4184(2) 0.47438(13) 0.0269(5) Uani 1 1 d . . .
C16 C 0.0786(3) 0.9210(2) 0.15049(14) 0.0319(5) Uani 1 1 d . . .
H16A H 0.1308 0.8840 0.1070 0.038 Uiso 1 1 calc R . .
H16B H 0.0413 0.8402 0.1911 0.038 Uiso 1 1 calc R . .
C10 C 1.4469(3) 1.5837(2) 0.50113(14) 0.0301(5) Uani 1 1 d . . .
C18 C -0.2496(3) 0.7964(2) 0.06337(14) 0.0321(5) Uani 1 1 d . . .
H18A H -0.2891 0.7118 0.1018 0.039 Uiso 1 1 calc R . .
H18B H -0.1941 0.7639 0.0195 0.039 Uiso 1 1 calc R . .
C21 C -0.7572(3) 0.6959(2) -0.05911(14) 0.0317(5) Uani 1 1 d . . .
H21A H -0.7230 0.7848 -0.0950 0.038 Uiso 1 1 calc R . .
H21B H -0.8095 0.7222 -0.0120 0.038 Uiso 1 1 calc R . .
C15 C 0.2341(3) 1.0697(2) 0.19449(13) 0.0288(5) Uani 1 1 d . . .
H15A H 0.2645 1.1529 0.1551 0.035 Uiso 1 1 calc R . .
H15B H 0.1852 1.1022 0.2409 0.035 Uiso 1 1 calc R . .
C22 C -0.9115(3) 0.5541(2) -0.10869(14) 0.0317(5) Uani 1 1 d . . .
H22A H -0.8624 0.5315 -0.1579 0.038 Uiso 1 1 calc R . .
H22B H -0.9410 0.4637 -0.0741 0.038 Uiso 1 1 calc R . .
C5 C 1.0599(3) 0.7396(2) 0.38056(14) 0.0326(5) Uani 1 1 d . . .
H5 H 1.1720 0.7223 0.3949 0.039 Uiso 1 1 calc R . .
C17 C -0.0974(3) 0.9414(2) 0.11096(14) 0.0321(5) Uani 1 1 d . . .
H17A H -0.0588 1.0261 0.0726 0.039 Uiso 1 1 calc R . .
H17B H -0.1529 0.9735 0.1550 0.039 Uiso 1 1 calc R . .
C3 C 0.7267(3) 0.6458(3) 0.32703(15) 0.0382(6) Uani 1 1 d . . .
H3 H 0.6116 0.5615 0.3042 0.046 Uiso 1 1 calc R . .
C20 C -0.5778(3) 0.6751(2) -0.02559(14) 0.0306(5) Uani 1 1 d . . .
H20A H -0.5253 0.6486 -0.0726 0.037 Uiso 1 1 calc R . .
H20B H -0.6114 0.5868 0.0106 0.037 Uiso 1 1 calc R . .
C19 C -0.4248(3) 0.8185(2) 0.02351(14) 0.0320(5) Uani 1 1 d . . .
H19A H -0.3845 0.9045 -0.0140 0.038 Uiso 1 1 calc R . .
H19B H -0.4810 0.8498 0.0676 0.038 Uiso 1 1 calc R . .
C23 C -1.0938(3) 0.5744(3) -0.13734(15) 0.0373(6) Uani 1 1 d . . .
H23A H -1.1450 0.5938 -0.0880 0.045 Uiso 1 1 calc R . .
H23B H -1.0635 0.6670 -0.1704 0.045 Uiso 1 1 calc R . .
C2 C 0.7277(3) 0.7919(2) 0.33782(14) 0.0323(5) Uani 1 1 d . . .
H2 H 0.6153 0.8086 0.3231 0.039 Uiso 1 1 calc R . .
C4 C 0.8892(3) 0.6198(3) 0.34869(15) 0.0378(6) Uani 1 1 d . . .
H4 H 0.8832 0.5180 0.3415 0.045 Uiso 1 1 calc R . .
C24 C -1.2461(3) 0.4352(3) -0.18915(18) 0.0564(8) Uani 1 1 d . . .
H24A H -1.2029 0.4233 -0.2416 0.085 Uiso 1 1 calc R . .
H24B H -1.3638 0.4510 -0.2007 0.085 Uiso 1 1 calc R . .
H24C H -1.2698 0.3415 -0.1586 0.085 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.746(2) . ?
S1 C7 1.750(2) . ?
C12 C11 1.522(3) . ?
C12 C13 1.536(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N1 C7 1.366(2) . ?
N1 C1 1.399(2) . ?
N1 C11 1.473(2) . ?
C1 C2 1.389(3) . ?
C1 C6 1.392(3) . ?
C8 C7 1.387(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 C13 1.522(3) . ?
C14 C15 1.523(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O1 C10 1.230(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C6 C5 1.392(3) . ?
C9 C10 1.466(3) . ?
C9 C10 1.465(3) 2_886 ?
C16 C17 1.518(3) . ?
C16 C15 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C10 C9 1.465(3) 2_886 ?
C18 C17 1.519(3) . ?
C18 C19 1.523(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C20 1.518(3) . ?
C21 C22 1.522(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C22 C23 1.519(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C5 C4 1.379(3) . ?
C5 H5 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C3 C4 1.384(3) . ?
C3 C2 1.388(3) . ?
C3 H3 0.9500 . ?
C20 C19 1.523(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C23 C24 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C2 H2 0.9500 . ?
C4 H4 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 S1 C7 91.10(9) . . ?
C11 C12 C13 112.45(16) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C7 N1 C1 114.87(16) . . ?
C7 N1 C11 123.49(16) . . ?
C1 N1 C11 121.63(16) . . ?
C2 C1 C6 120.43(18) . . ?
C2 C1 N1 127.55(18) . . ?
C6 C1 N1 112.00(17) . . ?
C7 C8 C9 126.39(18) . . ?
C7 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
N1 C11 C12 111.47(16) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C14 C15 113.85(16) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N1 C7 C8 124.93(17) . . ?
N1 C7 S1 110.66(14) . . ?
C8 C7 S1 124.40(15) . . ?
C14 C13 C12 112.75(16) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C5 C6 C1 121.42(19) . . ?
C5 C6 S1 127.27(16) . . ?
C1 C6 S1 111.29(14) . . ?
C8 C9 C10 130.31(19) . . ?
C8 C9 C10 140.24(19) . 2_886 ?
C10 C9 C10 89.45(17) . 2_886 ?
C17 C16 C15 113.47(17) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
O1 C10 C9 133.6(2) . . ?
O1 C10 C9 135.8(2) . 2_886 ?
C9 C10 C9 90.55(17) . 2_886 ?
C17 C18 C19 113.61(17) . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C21 C22 114.21(17) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C14 C15 C16 113.28(16) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C23 C22 C21 113.26(18) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C4 C5 C6 117.78(19) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C16 C17 C18 114.07(17) . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C21 C20 C19 113.40(17) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C18 C19 C20 114.38(17) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C24 C23 C22 113.49(19) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 N1 C1 C2 -178.8(2) . . . . ?
C11 N1 C1 C2 -0.1(3) . . . . ?
C7 N1 C1 C6 2.9(3) . . . . ?
C11 N1 C1 C6 -178.35(17) . . . . ?
C7 N1 C11 C12 86.2(2) . . . . ?
C1 N1 C11 C12 -92.4(2) . . . . ?
C13 C12 C11 N1 165.36(16) . . . . ?
C1 N1 C7 C8 177.8(2) . . . . ?
C11 N1 C7 C8 -0.8(3) . . . . ?
C1 N1 C7 S1 -2.8(2) . . . . ?
C11 N1 C7 S1 178.47(15) . . . . ?
C9 C8 C7 N1 177.8(2) . . . . ?
C9 C8 C7 S1 -1.5(3) . . . . ?
C6 S1 C7 N1 1.54(15) . . . . ?
C6 S1 C7 C8 -179.14(19) . . . . ?
C15 C14 C13 C12 -173.99(18) . . . . ?
C11 C12 C13 C14 -82.7(2) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
N1 C1 C6 C5 177.20(19) . . . . ?
C2 C1 C6 S1 179.96(17) . . . . ?
N1 C1 C6 S1 -1.6(2) . . . . ?
C7 S1 C6 C5 -178.7(2) . . . . ?
C7 S1 C6 C1 0.07(16) . . . . ?
C7 C8 C9 C10 -177.1(2) . . . . ?
C7 C8 C9 C10 2.4(4) . . . 2_886 ?
C8 C9 C10 O1 -0.1(4) . . . . ?
C10 C9 C10 O1 -179.8(4) 2_886 . . . ?
C8 C9 C10 C9 179.7(3) . . . 2_886 ?
C10 C9 C10 C9 0.0 2_886 . . 2_886 ?
C13 C14 C15 C16 174.62(18) . . . . ?
C17 C16 C15 C14 -175.65(19) . . . . ?
C20 C21 C22 C23 176.67(19) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
S1 C6 C5 C4 179.08(17) . . . . ?
C15 C16 C17 C18 177.18(19) . . . . ?
C19 C18 C17 C16 -179.62(19) . . . . ?
C22 C21 C20 C19 179.75(19) . . . . ?
C17 C18 C19 C20 179.12(19) . . . . ?
C21 C20 C19 C18 175.53(19) . . . . ?
C21 C22 C23 C24 178.2(2) . . . . ?
C4 C3 C2 C1 0.4(4) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
N1 C1 C2 C3 -177.4(2) . . . . ?
C6 C5 C4 C3 0.7(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 876221'
#######################################################################
#
#                 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_sq16
#TrackingRef '10707_web_deposit_cif_file_6_KanUeji_1334389689.sq16.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 N2 O2 S2'
_chemical_formula_sum            'C52 H76 N2 O2 S2'
_chemical_formula_weight         825.27

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.772(2)
_cell_length_b                   9.476(3)
_cell_length_c                   17.514(5)
_cell_angle_alpha                89.954(5)
_cell_angle_beta                 89.316(6)
_cell_angle_gamma                66.055(6)
_cell_volume                     1178.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    428
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00
_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_process_details   
;
XPREP; Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6988
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_sigmaI/netI    0.2490
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         28.08
_reflns_number_total             4961
_reflns_number_gt                1874
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0675P)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         4961
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0801
_refine_ls_wR_factor_ref         0.2262
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_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 1.4382(7) 0.0728(6) 0.6194(3) 0.0277(13) Uani 1 1 d . . .
C2 C 1.2793(8) 0.1884(6) 0.6497(3) 0.0381(16) Uani 1 1 d . . .
H2 H 1.1718 0.1696 0.6634 0.046 Uiso 1 1 calc R . .
C3 C 1.2809(8) 0.3334(6) 0.6597(4) 0.0395(16) Uani 1 1 d . . .
H3 H 1.1728 0.4149 0.6807 0.047 Uiso 1 1 calc R . .
C4 C 1.4356(9) 0.3609(6) 0.6400(4) 0.0424(17) Uani 1 1 d . . .
H4 H 1.4321 0.4614 0.6470 0.051 Uiso 1 1 calc R . .
C5 C 1.5970(8) 0.2455(6) 0.6100(3) 0.0365(15) Uani 1 1 d . . .
H5 H 1.7044 0.2645 0.5965 0.044 Uiso 1 1 calc R . .
C6 C 1.5949(7) 0.0996(6) 0.6005(3) 0.0272(13) Uani 1 1 d . . .
C7 C 1.6411(7) -0.1713(6) 0.5738(3) 0.0271(13) Uani 1 1 d . . .
C8 C 1.6989(7) -0.3267(5) 0.5545(3) 0.0291(14) Uani 1 1 d . . .
H8 H 1.6112 -0.3717 0.5630 0.035 Uiso 1 1 calc R . .
C9 C 1.8742(7) -0.4217(6) 0.5239(3) 0.0278(13) Uani 1 1 d . . .
C10 C 2.0532(8) -0.4165(6) 0.5011(4) 0.0346(15) Uani 1 1 d . . .
C11 C 1.3149(7) -0.1348(6) 0.6148(3) 0.0272(13) Uani 1 1 d . . .
H11A H 1.3232 -0.2105 0.5745 0.033 Uiso 1 1 calc R . .
H11B H 1.1908 -0.0467 0.6108 0.033 Uiso 1 1 calc R . .
C12 C 1.3296(7) -0.2102(6) 0.6930(3) 0.0294(14) Uani 1 1 d . . .
H12A H 1.3566 -0.1461 0.7317 0.035 Uiso 1 1 calc R . .
H12B H 1.4366 -0.3127 0.6920 0.035 Uiso 1 1 calc R . .
C13 C 1.1505(7) -0.2299(5) 0.7167(3) 0.0278(13) Uani 1 1 d . . .
H13A H 1.0993 -0.2614 0.6714 0.033 Uiso 1 1 calc R . .
H13B H 1.1832 -0.3138 0.7547 0.033 Uiso 1 1 calc R . .
C14 C 0.9984(7) -0.0835(6) 0.7507(3) 0.0304(14) Uani 1 1 d . . .
H14A H 1.0536 -0.0465 0.7928 0.036 Uiso 1 1 calc R . .
H14B H 0.9577 -0.0025 0.7110 0.036 Uiso 1 1 calc R . .
C15 C 0.8261(7) -0.1048(6) 0.7812(3) 0.0330(14) Uani 1 1 d . . .
H15A H 0.8677 -0.1928 0.8171 0.040 Uiso 1 1 calc R . .
H15B H 0.7625 -0.1308 0.7382 0.040 Uiso 1 1 calc R . .
C16 C 0.6851(7) 0.0386(6) 0.8223(3) 0.0324(14) Uani 1 1 d . . .
H16A H 0.7512 0.0693 0.8627 0.039 Uiso 1 1 calc R . .
H16B H 0.6362 0.1245 0.7853 0.039 Uiso 1 1 calc R . .
C17 C 0.5194(7) 0.0140(6) 0.8583(3) 0.0352(15) Uani 1 1 d . . .
H17A H 0.4500 -0.0119 0.8175 0.042 Uiso 1 1 calc R . .
H17B H 0.5689 -0.0753 0.8933 0.042 Uiso 1 1 calc R . .
C18 C 0.3840(7) 0.1526(6) 0.9021(3) 0.0357(15) Uani 1 1 d . . .
H18A H 0.3318 0.2413 0.8669 0.043 Uiso 1 1 calc R . .
H18B H 0.4536 0.1800 0.9423 0.043 Uiso 1 1 calc R . .
C19 C 0.2207(7) 0.1245(6) 0.9395(3) 0.0350(15) Uani 1 1 d . . .
H19A H 0.1496 0.0993 0.8991 0.042 Uiso 1 1 calc R . .
H19B H 0.2732 0.0341 0.9736 0.042 Uiso 1 1 calc R . .
C20 C 0.0850(7) 0.2627(6) 0.9856(3) 0.0339(15) Uani 1 1 d . . .
H20A H 0.1548 0.2840 1.0278 0.041 Uiso 1 1 calc R . .
H20B H 0.0384 0.3546 0.9522 0.041 Uiso 1 1 calc R . .
C21 C -0.0827(7) 0.2389(6) 1.0189(3) 0.0321(14) Uani 1 1 d . . .
H21A H -0.0359 0.1488 1.0535 0.039 Uiso 1 1 calc R . .
H21B H -0.1498 0.2142 0.9768 0.039 Uiso 1 1 calc R . .
C22 C -0.2220(7) 0.3774(6) 1.0629(3) 0.0331(14) Uani 1 1 d . . .
H22A H -0.1564 0.3994 1.1065 0.040 Uiso 1 1 calc R . .
H22B H -0.2648 0.4687 1.0291 0.040 Uiso 1 1 calc R . .
C23 C -0.3933(7) 0.3551(6) 1.0932(4) 0.0355(15) Uani 1 1 d . . .
H23A H -0.4599 0.3349 1.0495 0.043 Uiso 1 1 calc R . .
H23B H -0.3501 0.2625 1.1261 0.043 Uiso 1 1 calc R . .
C24 C -0.5316(7) 0.4912(6) 1.1384(3) 0.0332(14) Uani 1 1 d . . .
H24A H -0.5709 0.5850 1.1064 0.040 Uiso 1 1 calc R . .
H24B H -0.4672 0.5084 1.1836 0.040 Uiso 1 1 calc R . .
C25 C -0.7061(8) 0.4691(7) 1.1649(4) 0.0430(16) Uani 1 1 d . . .
H25A H -0.6667 0.3741 1.1960 0.052 Uiso 1 1 calc R . .
H25B H -0.7720 0.4542 1.1196 0.052 Uiso 1 1 calc R . .
C26 C -0.8434(9) 0.6051(8) 1.2120(4) 0.058(2) Uani 1 1 d . . .
H26A H -0.7835 0.6138 1.2596 0.086 Uiso 1 1 calc R . .
H26B H -0.9570 0.5879 1.2238 0.086 Uiso 1 1 calc R . .
H26C H -0.8777 0.7006 1.1827 0.086 Uiso 1 1 calc R . .
N1 N 1.4639(6) -0.0797(4) 0.6021(3) 0.0263(11) Uani 1 1 d . . .
O1 O 2.1222(5) -0.3198(4) 0.5021(3) 0.0527(14) Uani 1 1 d . . .
S1 S 1.7783(2) -0.06504(16) 0.56345(9) 0.0275(4) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.376(7) . ?
C1 C6 1.378(7) . ?
C1 N1 1.409(6) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 S1 1.750(5) . ?
C7 N1 1.382(6) . ?
C7 C8 1.395(6) . ?
C7 S1 1.746(5) . ?
C8 C9 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.462(7) . ?
C9 C10 1.468(7) 2_946 ?
C10 O1 1.235(6) . ?
C10 C9 1.468(7) 2_946 ?
C11 N1 1.465(6) . ?
C11 C12 1.528(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.530(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.511(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.536(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.529(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.520(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.520(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.531(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 C6 120.9(5) . . ?
C2 C1 N1 127.2(5) . . ?
C6 C1 N1 111.8(4) . . ?
C1 C2 C3 118.0(5) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 S1 112.3(4) . . ?
C5 C6 S1 126.3(4) . . ?
N1 C7 C8 123.9(5) . . ?
N1 C7 S1 111.0(4) . . ?
C8 C7 S1 125.1(4) . . ?
C9 C8 C7 125.6(5) . . ?
C9 C8 H8 117.2 . . ?
C7 C8 H8 117.2 . . ?
C8 C9 C10 140.4(5) . . ?
C8 C9 C10 130.2(5) . 2_946 ?
C10 C9 C10 89.5(4) . 2_946 ?
O1 C10 C9 136.5(5) . . ?
O1 C10 C9 133.0(5) . 2_946 ?
C9 C10 C9 90.5(4) . 2_946 ?
N1 C11 C12 112.0(5) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 C13 113.0(5) . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 113.3(4) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.0(4) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.0(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.2(4) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C16 113.7(4) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 113.0(4) . . ?
C17 C18 H18A 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C20 C19 C18 113.5(4) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C19 113.7(4) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 114.3(4) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 113.9(4) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 114.4(4) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 113.4(5) . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 113.3(5) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C1 114.1(4) . . ?
C7 N1 C11 123.8(4) . . ?
C1 N1 C11 122.1(4) . . ?
C7 S1 C6 90.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.085
_database_code_depnum_ccdc_archive 'CCDC 876222'
#######################################################################
#
#                 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_sq18
#TrackingRef '10708_web_deposit_cif_file_7_KanUeji_1334389689.sq18.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H84 N2 O2 S2'
_chemical_formula_sum            'C56 H84 N2 O2 S2'
_chemical_formula_weight         881.37

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           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7947(10)
_cell_length_b                   9.4518(12)
_cell_length_c                   18.843(3)
_cell_angle_alpha                90.701(2)
_cell_angle_beta                 94.869(3)
_cell_angle_gamma                113.934(2)
_cell_volume                     1262.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173
_cell_measurement_reflns_used    721
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.41
_exptl_crystal_description       Plate
_exptl_crystal_colour            Blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             482
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   
;
XPREP;Bruker AXS 2000
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7714
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.1707
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         28.20
_reflns_number_total             5437
_reflns_number_gt                2396
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_cell_refinement       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT (Bruker AXS, 2003)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_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)+(0.0515P)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         5437
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   0.749
_refine_ls_restrained_S_all      0.749
_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 -0.4724(4) 0.0588(3) 0.38950(16) 0.0251(7) Uani 1 1 d . . .
C2 C -0.3212(4) 0.1721(3) 0.36099(17) 0.0326(8) Uani 1 1 d . . .
H2 H -0.2178 0.1519 0.3480 0.039 Uiso 1 1 calc R . .
C3 C -0.3258(5) 0.3154(4) 0.35204(18) 0.0372(9) Uani 1 1 d . . .
H3 H -0.2234 0.3950 0.3328 0.045 Uiso 1 1 calc R . .
C4 C -0.4752(5) 0.3456(4) 0.37026(17) 0.0382(9) Uani 1 1 d . . .
H4 H -0.4733 0.4457 0.3637 0.046 Uiso 1 1 calc R . .
C5 C -0.6276(4) 0.2335(4) 0.39792(17) 0.0331(8) Uani 1 1 d . . .
H5 H -0.7306 0.2545 0.4107 0.040 Uiso 1 1 calc R . .
C6 C -0.6245(4) 0.0892(3) 0.40637(15) 0.0240(7) Uani 1 1 d . . .
C7 C -0.6608(4) -0.1799(3) 0.43164(16) 0.0246(7) Uani 1 1 d . . .
C8 C -0.7154(4) -0.3327(3) 0.44905(16) 0.0281(8) Uani 1 1 d . . .
H8 H -0.6319 -0.3799 0.4403 0.034 Uiso 1 1 calc R . .
C9 C -0.8806(4) -0.4241(3) 0.47816(16) 0.0262(7) Uani 1 1 d . . .
C10 C -0.9472(4) -0.5839(3) 0.50070(17) 0.0311(8) Uani 1 1 d . . .
C11 C -0.3483(4) -0.1481(3) 0.39332(16) 0.0256(7) Uani 1 1 d . . .
H11A H -0.3459 -0.2201 0.4307 0.031 Uiso 1 1 calc R . .
H11B H -0.2234 -0.0595 0.3972 0.031 Uiso 1 1 calc R . .
C12 C -0.3846(4) -0.2308(3) 0.32073(16) 0.0267(7) Uani 1 1 d . . .
H12A H -0.4209 -0.1699 0.2847 0.032 Uiso 1 1 calc R . .
H12B H -0.4917 -0.3332 0.3213 0.032 Uiso 1 1 calc R . .
C13 C -0.2116(4) -0.2541(3) 0.29872(16) 0.0277(8) Uani 1 1 d . . .
H13A H -0.1484 -0.2807 0.3410 0.033 Uiso 1 1 calc R . .
H13B H -0.2545 -0.3423 0.2631 0.033 Uiso 1 1 calc R . .
C14 C -0.0702(4) -0.1111(3) 0.26730(16) 0.0286(8) Uani 1 1 d . . .
H14A H -0.1370 -0.0784 0.2282 0.034 Uiso 1 1 calc R . .
H14B H -0.0186 -0.0258 0.3046 0.034 Uiso 1 1 calc R . .
C15 C 0.0925(4) -0.1356(3) 0.23848(16) 0.0285(8) Uani 1 1 d . . .
H15A H 0.1670 -0.1580 0.2785 0.034 Uiso 1 1 calc R . .
H15B H 0.0407 -0.2274 0.2047 0.034 Uiso 1 1 calc R . .
C16 C 0.2226(4) 0.0026(3) 0.20085(17) 0.0319(8) Uani 1 1 d . . .
H16A H 0.1462 0.0293 0.1630 0.038 Uiso 1 1 calc R . .
H16B H 0.2805 0.0924 0.2356 0.038 Uiso 1 1 calc R . .
C17 C 0.3786(4) -0.0236(3) 0.16750(17) 0.0309(8) Uani 1 1 d . . .
H17A H 0.4593 -0.0442 0.2058 0.037 Uiso 1 1 calc R . .
H17B H 0.3207 -0.1174 0.1350 0.037 Uiso 1 1 calc R . .
C18 C 0.5025(4) 0.1098(3) 0.12613(17) 0.0322(8) Uani 1 1 d . . .
H18A H 0.5627 0.2035 0.1586 0.039 Uiso 1 1 calc R . .
H18B H 0.4223 0.1316 0.0880 0.039 Uiso 1 1 calc R . .
C19 C 0.6553(4) 0.0788(3) 0.09266(17) 0.0313(8) Uani 1 1 d . . .
H19A H 0.7364 0.0586 0.1309 0.038 Uiso 1 1 calc R . .
H19B H 0.5949 -0.0160 0.0609 0.038 Uiso 1 1 calc R . .
C20 C 0.7780(4) 0.2102(3) 0.05022(16) 0.0300(8) Uani 1 1 d . . .
H20A H 0.8338 0.3060 0.0815 0.036 Uiso 1 1 calc R . .
H20B H 0.6974 0.2275 0.0108 0.036 Uiso 1 1 calc R . .
C21 C 0.9364(4) 0.1830(3) 0.01900(17) 0.0307(8) Uani 1 1 d . . .
H21A H 1.0161 0.1643 0.0583 0.037 Uiso 1 1 calc R . .
H21B H 0.8806 0.0881 -0.0129 0.037 Uiso 1 1 calc R . .
C22 C 1.0605(4) 0.3161(3) -0.02261(17) 0.0310(8) Uani 1 1 d . . .
H22A H 0.9810 0.3338 -0.0623 0.037 Uiso 1 1 calc R . .
H22B H 1.1150 0.4112 0.0091 0.037 Uiso 1 1 calc R . .
C23 C 1.2197(4) 0.2898(3) -0.05293(17) 0.0317(8) Uani 1 1 d . . .
H23A H 1.1649 0.1961 -0.0855 0.038 Uiso 1 1 calc R . .
H23B H 1.2971 0.2694 -0.0133 0.038 Uiso 1 1 calc R . .
C24 C 1.3474(4) 0.4242(3) -0.09318(17) 0.0303(8) Uani 1 1 d . . .
H24A H 1.2707 0.4430 -0.1336 0.036 Uiso 1 1 calc R . .
H24B H 1.3999 0.5186 -0.0610 0.036 Uiso 1 1 calc R . .
C25 C 1.5088(4) 0.3986(3) -0.12176(16) 0.0308(8) Uani 1 1 d . . .
H25A H 1.4563 0.3027 -0.1530 0.037 Uiso 1 1 calc R . .
H25B H 1.5871 0.3822 -0.0812 0.037 Uiso 1 1 calc R . .
C26 C 1.6343(4) 0.5308(3) -0.16346(17) 0.0310(8) Uani 1 1 d . . .
H26A H 1.6833 0.6275 -0.1329 0.037 Uiso 1 1 calc R . .
H26B H 1.5574 0.5445 -0.2052 0.037 Uiso 1 1 calc R . .
C27 C 1.8000(4) 0.5057(4) -0.18935(17) 0.0357(8) Uani 1 1 d . . .
H27A H 1.8791 0.4955 -0.1475 0.043 Uiso 1 1 calc R . .
H27B H 1.7510 0.4069 -0.2184 0.043 Uiso 1 1 calc R . .
C28 C 1.9222(5) 0.6346(4) -0.2332(2) 0.0574(11) Uani 1 1 d . . .
H28A H 1.8489 0.6378 -0.2776 0.086 Uiso 1 1 calc R . .
H28B H 2.0317 0.6155 -0.2444 0.086 Uiso 1 1 calc R . .
H28C H 1.9652 0.7339 -0.2060 0.086 Uiso 1 1 calc R . .
N1 N -0.4942(3) -0.0916(3) 0.40515(13) 0.0240(6) Uani 1 1 d . . .
O1 O -0.8799(3) -0.6808(2) 0.50133(13) 0.0502(7) Uani 1 1 d . . .
S1 S -0.79543(11) -0.07231(9) 0.44102(4) 0.0266(2) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(4) . ?
C1 C6 1.388(4) . ?
C1 N1 1.400(3) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 S1 1.747(3) . ?
C7 N1 1.369(3) . ?
C7 C8 1.382(4) . ?
C7 S1 1.749(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.462(4) 2_346 ?
C9 C10 1.466(4) . ?
C10 O1 1.226(3) . ?
C10 C9 1.462(4) 2_346 ?
C11 N1 1.470(3) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.540(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.521(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.518(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.513(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.516(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.515(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.514(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.513(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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 C6 120.3(3) . . ?
C2 C1 N1 127.4(3) . . ?
C6 C1 N1 112.3(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.3(3) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 S1 127.2(2) . . ?
C1 C6 S1 111.1(2) . . ?
N1 C7 C8 125.0(3) . . ?
N1 C7 S1 110.6(2) . . ?
C8 C7 S1 124.5(2) . . ?
C7 C8 C9 126.4(3) . . ?
C7 C8 H8 116.8 . . ?
C9 C8 H8 116.8 . . ?
C8 C9 C10 140.1(3) . 2_346 ?
C8 C9 C10 130.4(3) . . ?
C10 C9 C10 89.5(3) 2_346 . ?
O1 C10 C9 136.2(3) . 2_346 ?
O1 C10 C9 133.3(3) . . ?
C9 C10 C9 90.5(3) 2_346 . ?
N1 C11 C12 111.5(2) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 112.7(2) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 112.7(2) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C15 C14 C13 113.9(2) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 113.6(2) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 114.3(2) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 114.9(2) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C19 113.4(2) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 113.9(2) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 114.3(2) . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 114.0(2) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 114.0(2) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 114.4(2) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C23 114.0(2) . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 114.3(2) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 113.5(2) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 113.9(3) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 N1 C1 114.7(2) . . ?
C7 N1 C11 123.5(2) . . ?
C1 N1 C11 121.9(2) . . ?
C6 S1 C7 91.24(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.7(4) . . . . ?
N1 C1 C2 C3 -177.8(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C4 C5 C6 S1 179.0(2) . . . . ?
C2 C1 C6 C5 -2.4(5) . . . . ?
N1 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 S1 179.8(2) . . . . ?
N1 C1 C6 S1 -0.6(3) . . . . ?
N1 C7 C8 C9 177.8(3) . . . . ?
S1 C7 C8 C9 -1.8(5) . . . . ?
C7 C8 C9 C10 2.7(6) . . . 2_346 ?
C7 C8 C9 C10 -177.5(3) . . . . ?
C8 C9 C10 O1 0.7(6) . . . . ?
C10 C9 C10 O1 -179.4(5) 2_346 . . . ?
C8 C9 C10 C9 -179.9(4) . . . 2_346 ?
C10 C9 C10 C9 0.0 2_346 . . 2_346 ?
N1 C11 C12 C13 165.2(2) . . . . ?
C11 C12 C13 C14 -82.2(3) . . . . ?
C12 C13 C14 C15 -174.4(3) . . . . ?
C13 C14 C15 C16 174.4(3) . . . . ?
C14 C15 C16 C17 -176.2(3) . . . . ?
C15 C16 C17 C18 176.6(3) . . . . ?
C16 C17 C18 C19 -179.2(3) . . . . ?
C17 C18 C19 C20 179.1(3) . . . . ?
C18 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C22 -179.2(3) . . . . ?
C20 C21 C22 C23 179.3(3) . . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C22 C23 C24 C25 178.6(3) . . . . ?
C23 C24 C25 C26 178.7(3) . . . . ?
C24 C25 C26 C27 177.8(3) . . . . ?
C25 C26 C27 C28 178.0(3) . . . . ?
C8 C7 N1 C1 178.2(3) . . . . ?
S1 C7 N1 C1 -2.1(3) . . . . ?
C8 C7 N1 C11 -1.5(4) . . . . ?
S1 C7 N1 C11 178.1(2) . . . . ?
C2 C1 N1 C7 -178.7(3) . . . . ?
C6 C1 N1 C7 1.8(4) . . . . ?
C2 C1 N1 C11 1.1(4) . . . . ?
C6 C1 N1 C11 -178.5(3) . . . . ?
C12 C11 N1 C7 86.4(3) . . . . ?
C12 C11 N1 C1 -93.2(3) . . . . ?
C5 C6 S1 C7 -178.1(3) . . . . ?
C1 C6 S1 C7 -0.5(2) . . . . ?
N1 C7 S1 C6 1.5(2) . . . . ?
C8 C7 S1 C6 -178.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.875
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.070


_database_code_depnum_ccdc_archive 'CCDC 876223'
