  
data_07193 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety  'C26 H20 N2 O4 S2, 2(C2 H6 O S)'
_chemical_formula_sum     'C30 H32 N2 O6 S4' 
_chemical_formula_weight          644.82 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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' 
_symmetry_space_group_name_Hall   '-P 1' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.1096(3) 
_cell_length_b                    13.0878(5) 
_cell_length_c                    14.0139(6) 
_cell_angle_alpha                 93.832(2) 
_cell_angle_beta                  101.260(2) 
_cell_angle_gamma                 104.981(2) 
_cell_volume                      1570.77(10) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     8547
_cell_measurement_theta_min       2.04 
_cell_measurement_theta_max       30.03 
  
_exptl_crystal_description        needle
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.363 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              676 
_exptl_absorpt_coefficient_mu     0.347 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8808 
_exptl_absorpt_correction_T_max   0.9828 
_exptl_absorpt_process_details    'DENZO-SMN (Otwinowski & Minor, 1997)' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius Kappa-CCD' 
_diffrn_measurement_method        'φ scans, and ω scans with κ offsets' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19398
_diffrn_reflns_av_R_equivalents   0.0430 
_diffrn_reflns_av_sigmaI/netI     0.0540 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.72 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              6418 
_reflns_number_gt                 4731 
_reflns_threshold_expression      I>2σ(I) 
  
_computing_data_collection        'COLLECT (Nonius, 1997-2001)' 
_computing_cell_refinement        'DENZO-SMN (Otwinowski & Minor, 1997)' 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/PC (Sheldrick, 2001)' 
_computing_publication_material   SHELXTL/PC 
  
_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)+(0.0620P)²+0.5796P] 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          6418 
_refine_ls_number_parameters      390 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.0703 
_refine_ls_R_factor_gt            0.0466 
_refine_ls_wR_factor_ref          0.1317 
_refine_ls_wR_factor_gt           0.1206 
_refine_ls_goodness_of_fit_ref    1.082 
_refine_ls_restrained_S_all       1.115 
_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 -0.2165(3) 0.0330(2) -0.26081(19) 0.0301(6) Uani 1 1 d . . . 
H1A H -0.2347 0.0189 -0.1979 0.036 Uiso 1 1 calc R . . 
C2 C -0.3343(3) 0.0495(2) -0.3317(2) 0.0337(6) Uani 1 1 d . . . 
H2A H -0.4335 0.0455 -0.3179 0.040 Uiso 1 1 calc R . . 
C3 C -0.3067(3) 0.0716(2) -0.4227(2) 0.0322(6) Uani 1 1 d . . . 
H3A H -0.3862 0.0852 -0.4708 0.039 Uiso 1 1 calc R . . 
C4 C -0.1647(3) 0.0740(2) -0.44430(19) 0.0315(6) Uani 1 1 d . . . 
H4A H -0.1475 0.0878 -0.5075 0.038 Uiso 1 1 calc R . . 
C5 C -0.0465(3) 0.05627(19) -0.37384(18) 0.0258(6) Uani 1 1 d . . . 
H5A H 0.0511 0.0573 -0.3889 0.031 Uiso 1 1 calc R . . 
C6 C -0.0719(3) 0.03704(18) -0.28121(17) 0.0223(5) Uani 1 1 d . . . 
C7 C 0.0588(3) 0.02640(18) -0.20339(17) 0.0211(5) Uani 1 1 d . . . 
N8 N 0.0920(2) 0.09821(15) -0.12067(14) 0.0218(4) Uani 1 1 d . . . 
H8A H 0.0407 0.1467 -0.1209 0.026 Uiso 1 1 calc R . . 
C9 C 0.2008(3) 0.09836(18) -0.03774(16) 0.0200(5) Uani 1 1 d . . . 
C10 C 0.2918(3) 0.03162(18) -0.03214(17) 0.0223(5) Uani 1 1 d . . . 
H10A H 0.3568 0.0310 0.0296 0.027 Uiso 1 1 calc R . . 
S11 S 0.29737(7) -0.05218(5) -0.12966(4) 0.02177(16) Uani 1 1 d . . . 
O12 O 0.43685(19) -0.00957(14) -0.16575(13) 0.0300(4) Uani 1 1 d . . . 
O13 O 0.2818(2) -0.15849(13) -0.10329(13) 0.0272(4) Uani 1 1 d . . . 
C14 C 0.1364(3) -0.04673(19) -0.21405(17) 0.0237(5) Uani 1 1 d . . . 
H14A H 0.1003 -0.0977 -0.2709 0.028 Uiso 1 1 calc R . . 
C15 C 0.2121(3) 0.17705(18) 0.04688(16) 0.0194(5) Uani 1 1 d . . . 
C16 C 0.3557(3) 0.22446(17) 0.11038(17) 0.0205(5) Uani 1 1 d . . . 
H16A H 0.4463 0.2072 0.0989 0.025 Uiso 1 1 calc R . . 
C17 C 0.3671(3) 0.29722(18) 0.19088(17) 0.0208(5) Uani 1 1 d . . . 
C18 C 0.2339(3) 0.32216(18) 0.20737(18) 0.0243(5) Uani 1 1 d . . . 
H18A H 0.2410 0.3716 0.2621 0.029 Uiso 1 1 calc R . . 
C19 C 0.0909(3) 0.27513(19) 0.14421(18) 0.0264(6) Uani 1 1 d . . . 
H19A H 0.0001 0.2920 0.1560 0.032 Uiso 1 1 calc R . . 
C20 C 0.0800(3) 0.20371(19) 0.06418(17) 0.0233(5) Uani 1 1 d . . . 
H20A H -0.0181 0.1726 0.0206 0.028 Uiso 1 1 calc R . . 
C21 C 0.5198(3) 0.34287(18) 0.26026(17) 0.0212(5) Uani 1 1 d . . . 
N22 N 0.5483(2) 0.44618(15) 0.30192(14) 0.0221(4) Uani 1 1 d . . . 
H22A H 0.4879 0.4843 0.2758 0.027 Uiso 1 1 calc R . . 
C23 C 0.6659(3) 0.49303(18) 0.38205(17) 0.0217(5) Uani 1 1 d . . . 
C24 C 0.7771(3) 0.44584(19) 0.41868(18) 0.0236(5) Uani 1 1 d . . . 
H24A H 0.8468 0.4771 0.4794 0.028 Uiso 1 1 calc R . . 
S25 S 0.79836(7) 0.33288(5) 0.36124(5) 0.02507(17) Uani 1 1 d . . . 
O26 O 0.8215(2) 0.25929(14) 0.43147(14) 0.0356(5) Uani 1 1 d . . . 
O27 O 0.9198(2) 0.36101(15) 0.30738(14) 0.0356(5) Uani 1 1 d . . . 
C28 C 0.6192(3) 0.28300(19) 0.28441(17) 0.0246(5) Uani 1 1 d . . . 
H28A H 0.5881 0.2101 0.2575 0.029 Uiso 1 1 calc R . . 
C29 C 0.6592(3) 0.59495(18) 0.43128(17) 0.0221(5) Uani 1 1 d . . . 
C30 C 0.7966(3) 0.6716(2) 0.47818(19) 0.0303(6) Uani 1 1 d . . . 
H30A H 0.8943 0.6598 0.4750 0.036 Uiso 1 1 calc R . . 
C31 C 0.7922(3) 0.7642(2) 0.5291(2) 0.0373(7) Uani 1 1 d . . . 
H31A H 0.8865 0.8152 0.5618 0.045 Uiso 1 1 calc R . . 
C32 C 0.6511(3) 0.7829(2) 0.5327(2) 0.0367(7) Uani 1 1 d . . . 
H32A H 0.6484 0.8469 0.5677 0.044 Uiso 1 1 calc R . . 
C33 C 0.5126(3) 0.7083(2) 0.4851(2) 0.0322(6) Uani 1 1 d . . . 
H33A H 0.4154 0.7215 0.4869 0.039 Uiso 1 1 calc R . . 
C34 C 0.5176(3) 0.61467(19) 0.43492(18) 0.0264(6) Uani 1 1 d . . . 
H34A H 0.4232 0.5635 0.4027 0.032 Uiso 1 1 calc R . . 
O41 O -0.0208(3) 0.27359(16) -0.14990(16) 0.0494(6) Uani 1 1 d . . . 
S42 S 0.05650(11) 0.36068(7) -0.20251(6) 0.0501(2) Uani 1 1 d D . . 
C43 C 0.0809(8) 0.4803(3) -0.1279(3) 0.125(3) Uani 1 1 d D . . 
H43A H -0.0205 0.4848 -0.1173 0.188 Uiso 1 1 calc R . . 
H43B H 0.1263 0.5410 -0.1604 0.188 Uiso 1 1 calc R . . 
H43C H 0.1505 0.4817 -0.0647 0.188 Uiso 1 1 calc R . . 
C44 C -0.0877(4) 0.3754(3) -0.3002(2) 0.0595(10) Uani 1 1 d D . . 
H44A H -0.1212 0.3116 -0.3485 0.089 Uiso 1 1 calc R . . 
H44B H -0.0450 0.4379 -0.3314 0.089 Uiso 1 1 calc R . . 
H44C H -0.1771 0.3850 -0.2752 0.089 Uiso 1 1 calc R . . 
O51 O 0.3987(3) 0.57730(15) 0.19092(16) 0.0520(6) Uani 1 1 d . . . 
S52A S 0.41726(18) 0.69575(13) 0.20364(12) 0.0331(4) Uani 0.43 1 d PD A 1 
S52B S 0.50443(17) 0.67073(11) 0.15030(10) 0.0421(3) Uani 0.57 1 d PD A 2 
C53 C 0.3639(4) 0.7298(3) 0.0834(3) 0.0565(10) Uani 1 1 d D . . 
H53A H 0.2545 0.6921 0.0549 0.068 Uiso 0.43 1 calc PR A 1 
H53B H 0.4299 0.7092 0.0425 0.068 Uiso 0.43 1 calc PR A 1 
H53C H 0.3779 0.8068 0.0867 0.068 Uiso 0.43 1 calc PR A 1 
H53D H 0.2979 0.6791 0.0272 0.068 Uiso 0.57 1 calc PR A 2 
H53E H 0.4185 0.7948 0.0601 0.068 Uiso 0.57 1 calc PR A 2 
H53F H 0.2991 0.7475 0.1266 0.068 Uiso 0.57 1 calc PR A 2 
C54 C 0.6007(5) 0.7657(3) 0.2383(4) 0.107(2) Uani 1 1 d D . . 
H54A H 0.6434 0.7529 0.3048 0.128 Uiso 0.43 1 calc PR A 1 
H54B H 0.6081 0.8416 0.2376 0.128 Uiso 0.43 1 calc PR A 1 
H54C H 0.6601 0.7442 0.1931 0.128 Uiso 0.43 1 calc PR A 1 
H54D H 0.6821 0.7425 0.2806 0.128 Uiso 0.57 1 calc PR A 2 
H54E H 0.5294 0.7824 0.2770 0.128 Uiso 0.57 1 calc PR A 2 
H54F H 0.6488 0.8293 0.2103 0.128 Uiso 0.57 1 calc PR A 2 
  
  
_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 1.384(4) . ? 
C1 C6 1.391(4) . ? 
C1 H1A 0.9500 . ? 
C2 C3 1.382(4) . ? 
C2 H2A 0.9500 . ? 
C3 C4 1.378(4) . ? 
C3 H3A 0.9500 . ? 
C4 C5 1.390(4) . ? 
C4 H4A 0.9500 . ? 
C5 C6 1.390(3) . ? 
C5 H5A 0.9500 . ? 
C6 C7 1.492(3) . ? 
C7 C14 1.345(3) . ? 
C7 N8 1.374(3) . ? 
N8 C9 1.372(3) . ? 
N8 H8A 0.8800 . ? 
C9 C10 1.347(3) . ? 
C9 C15 1.487(3) . ? 
C10 S11 1.711(2) . ? 
C10 H10A 0.9500 . ? 
S11 O13 1.4420(17) . ? 
S11 O12 1.4504(18) . ? 
S11 C14 1.715(2) . ? 
C14 H14A 0.9500 . ? 
C15 C16 1.393(3) . ? 
C15 C20 1.395(3) . ? 
C16 C17 1.396(3) . ? 
C16 H16A 0.9500 . ? 
C17 C18 1.391(3) . ? 
C17 C21 1.484(3) . ? 
C18 C19 1.386(3) . ? 
C18 H18A 0.9500 . ? 
C19 C20 1.382(3) . ? 
C19 H19A 0.9500 . ? 
C20 H20A 0.9500 . ? 
C21 C28 1.353(3) . ? 
C21 N22 1.375(3) . ? 
N22 C23 1.372(3) . ? 
N22 H22A 0.8800 . ? 
C23 C24 1.354(3) . ? 
C23 C29 1.481(3) . ? 
C24 S25 1.709(3) . ? 
C24 H24A 0.9500 . ? 
S25 O27 1.4427(19) . ? 
S25 O26 1.4462(18) . ? 
S25 C28 1.708(2) . ? 
C28 H28A 0.9500 . ? 
C29 C34 1.389(4) . ? 
C29 C30 1.395(3) . ? 
C30 C31 1.379(4) . ? 
C30 H30A 0.9500 . ? 
C31 C32 1.379(4) . ? 
C31 H31A 0.9500 . ? 
C32 C33 1.392(4) . ? 
C32 H32A 0.9500 . ? 
C33 C34 1.387(4) . ? 
C33 H33A 0.9500 . ? 
C34 H34A 0.9500 . ? 
O41 S42 1.496(2) . ? 
S42 C44 1.761(3) . ? 
S42 C43 1.762(4) . ? 
C43 H43A 0.9800 . ? 
C43 H43B 0.9800 . ? 
C43 H43C 0.9800 . ? 
C44 H44A 0.9800 . ? 
C44 H44B 0.9800 . ? 
C44 H44C 0.9800 . ? 
O51 S52A 1.510(3) . ? 
O51 S52B 1.564(2) . ? 
S52A C54 1.643(4) . ? 
S52A C53 1.779(3) . ? 
S52B C54 1.626(5) . ? 
S52B C53 1.804(3) . ? 
C53 H53A 0.9800 . ? 
C53 H53B 0.9800 . ? 
C53 H53C 0.9800 . ? 
C53 H53D 0.9800 . ? 
C53 H53E 0.9800 . ? 
C53 H53F 0.9800 . ? 
C54 H54A 0.9800 . ? 
C54 H54B 0.9800 . ? 
C54 H54C 0.9800 . ? 
C54 H54D 0.9800 . ? 
C54 H54E 0.9800 . ? 
C54 H54F 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 120.4(2) . . ? 
C2 C1 H1A 119.8 . . ? 
C6 C1 H1A 119.8 . . ? 
C3 C2 C1 119.6(3) . . ? 
C3 C2 H2A 120.2 . . ? 
C1 C2 H2A 120.2 . . ? 
C4 C3 C2 120.5(2) . . ? 
C4 C3 H3A 119.8 . . ? 
C2 C3 H3A 119.8 . . ? 
C3 C4 C5 120.2(2) . . ? 
C3 C4 H4A 119.9 . . ? 
C5 C4 H4A 119.9 . . ? 
C6 C5 C4 119.6(2) . . ? 
C6 C5 H5A 120.2 . . ? 
C4 C5 H5A 120.2 . . ? 
C5 C6 C1 119.7(2) . . ? 
C5 C6 C7 119.5(2) . . ? 
C1 C6 C7 120.7(2) . . ? 
C14 C7 N8 123.6(2) . . ? 
C14 C7 C6 122.7(2) . . ? 
N8 C7 C6 113.7(2) . . ? 
C9 N8 C7 123.5(2) . . ? 
C9 N8 H8A 118.2 . . ? 
C7 N8 H8A 118.2 . . ? 
C10 C9 N8 122.7(2) . . ? 
C10 C9 C15 121.6(2) . . ? 
N8 C9 C15 115.7(2) . . ? 
C9 C10 S11 123.89(18) . . ? 
C9 C10 H10A 118.1 . . ? 
S11 C10 H10A 118.1 . . ? 
O13 S11 O12 113.45(11) . . ? 
O13 S11 C10 110.15(11) . . ? 
O12 S11 C10 110.14(11) . . ? 
O13 S11 C14 111.12(11) . . ? 
O12 S11 C14 109.79(11) . . ? 
C10 S11 C14 101.54(12) . . ? 
C7 C14 S11 123.04(19) . . ? 
C7 C14 H14A 118.5 . . ? 
S11 C14 H14A 118.5 . . ? 
C16 C15 C20 119.3(2) . . ? 
C16 C15 C9 119.9(2) . . ? 
C20 C15 C9 120.8(2) . . ? 
C15 C16 C17 120.3(2) . . ? 
C15 C16 H16A 119.8 . . ? 
C17 C16 H16A 119.8 . . ? 
C18 C17 C16 119.6(2) . . ? 
C18 C17 C21 120.9(2) . . ? 
C16 C17 C21 119.4(2) . . ? 
C19 C18 C17 120.2(2) . . ? 
C19 C18 H18A 119.9 . . ? 
C17 C18 H18A 119.9 . . ? 
C20 C19 C18 120.2(2) . . ? 
C20 C19 H19A 119.9 . . ? 
C18 C19 H19A 119.9 . . ? 
C19 C20 C15 120.5(2) . . ? 
C19 C20 H20A 119.8 . . ? 
C15 C20 H20A 119.8 . . ? 
C28 C21 N22 122.9(2) . . ? 
C28 C21 C17 121.1(2) . . ? 
N22 C21 C17 115.9(2) . . ? 
C23 N22 C21 123.6(2) . . ? 
C23 N22 H22A 118.2 . . ? 
C21 N22 H22A 118.2 . . ? 
C24 C23 N22 122.2(2) . . ? 
C24 C23 C29 121.2(2) . . ? 
N22 C23 C29 116.5(2) . . ? 
C23 C24 S25 123.32(19) . . ? 
C23 C24 H24A 118.3 . . ? 
S25 C24 H24A 118.3 . . ? 
O27 S25 O26 114.44(12) . . ? 
O27 S25 C28 111.55(12) . . ? 
O26 S25 C28 109.24(12) . . ? 
O27 S25 C24 109.65(12) . . ? 
O26 S25 C24 109.93(12) . . ? 
C28 S25 C24 101.21(12) . . ? 
C21 C28 S25 122.79(19) . . ? 
C21 C28 H28A 118.6 . . ? 
S25 C28 H28A 118.6 . . ? 
C34 C29 C30 118.8(2) . . ? 
C34 C29 C23 121.2(2) . . ? 
C30 C29 C23 120.0(2) . . ? 
C31 C30 C29 120.7(3) . . ? 
C31 C30 H30A 119.7 . . ? 
C29 C30 H30A 119.7 . . ? 
C32 C31 C30 120.1(2) . . ? 
C32 C31 H31A 119.9 . . ? 
C30 C31 H31A 119.9 . . ? 
C31 C32 C33 120.1(3) . . ? 
C31 C32 H32A 119.9 . . ? 
C33 C32 H32A 119.9 . . ? 
C34 C33 C32 119.5(3) . . ? 
C34 C33 H33A 120.2 . . ? 
C32 C33 H33A 120.2 . . ? 
C33 C34 C29 120.7(2) . . ? 
C33 C34 H34A 119.6 . . ? 
C29 C34 H34A 119.6 . . ? 
O41 S42 C44 106.98(15) . . ? 
O41 S42 C43 105.54(19) . . ? 
C44 S42 C43 98.2(2) . . ? 
S42 C43 H43A 109.5 . . ? 
S42 C43 H43B 109.5 . . ? 
H43A C43 H43B 109.5 . . ? 
S42 C43 H43C 109.5 . . ? 
H43A C43 H43C 109.5 . . ? 
H43B C43 H43C 109.5 . . ? 
S42 C44 H44A 109.5 . . ? 
S42 C44 H44B 109.5 . . ? 
H44A C44 H44B 109.5 . . ? 
S42 C44 H44C 109.5 . . ? 
H44A C44 H44C 109.5 . . ? 
H44B C44 H44C 109.5 . . ? 
S52A O51 S52B 49.05(10) . . ? 
O51 S52A C54 112.3(2) . . ? 
O51 S52A C53 105.66(18) . . ? 
C54 S52A C53 102.1(2) . . ? 
O51 S52B C54 110.4(2) . . ? 
O51 S52B C53 102.23(15) . . ? 
C54 S52B C53 101.8(2) . . ? 
S52A C53 S52B 41.74(10) . . ? 
S52A C53 H53A 109.5 . . ? 
S52B C53 H53A 124.9 . . ? 
S52A C53 H53B 109.5 . . ? 
S52B C53 H53B 67.7 . . ? 
H53A C53 H53B 109.5 . . ? 
S52A C53 H53C 109.5 . . ? 
S52B C53 H53C 123.6 . . ? 
H53A C53 H53C 109.5 . . ? 
H53B C53 H53C 109.5 . . ? 
S52A C53 H53D 124.4 . . ? 
S52B C53 H53D 109.5 . . ? 
H53A C53 H53D 38.6 . . ? 
H53B C53 H53D 70.9 . . ? 
H53C C53 H53D 122.9 . . ? 
S52A C53 H53E 124.0 . . ? 
S52B C53 H53E 109.5 . . ? 
H53A C53 H53E 122.5 . . ? 
H53B C53 H53E 73.0 . . ? 
H53C C53 H53E 36.5 . . ? 
H53D C53 H53E 109.5 . . ? 
S52A C53 H53F 67.7 . . ? 
S52B C53 H53F 109.5 . . ? 
H53A C53 H53F 70.9 . . ? 
H53B C53 H53F 176.9 . . ? 
H53C C53 H53F 73.0 . . ? 
H53D C53 H53F 109.5 . . ? 
H53E C53 H53F 109.5 . . ? 
S52B C54 S52A 45.98(12) . . ? 
S52B C54 H54A 123.4 . . ? 
S52A C54 H54A 109.5 . . ? 
S52B C54 H54B 126.2 . . ? 
S52A C54 H54B 109.5 . . ? 
H54A C54 H54B 109.5 . . ? 
S52B C54 H54C 63.5 . . ? 
S52A C54 H54C 109.5 . . ? 
H54A C54 H54C 109.5 . . ? 
H54B C54 H54C 109.5 . . ? 
S52B C54 H54D 109.5 . . ? 
S52A C54 H54D 124.6 . . ? 
H54A C54 H54D 33.7 . . ? 
H54B C54 H54D 120.6 . . ? 
H54C C54 H54D 75.9 . . ? 
S52B C54 H54E 109.5 . . ? 
S52A C54 H54E 63.5 . . ? 
H54A C54 H54E 75.8 . . ? 
H54B C54 H54E 72.5 . . ? 
H54C C54 H54E 172.7 . . ? 
H54D C54 H54E 109.5 . . ? 
S52B C54 H54F 109.5 . . ? 
S52A C54 H54F 125.0 . . ? 
H54A C54 H54F 121.8 . . ? 
H54B C54 H54F 37.1 . . ? 
H54C C54 H54F 72.4 . . ? 
H54D C54 H54F 109.5 . . ? 
H54E C54 H54F 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 
C6 C1 C2 C3 -1.0(4) . . . . ? 
C1 C2 C3 C4 2.1(4) . . . . ? 
C2 C3 C4 C5 -1.3(4) . . . . ? 
C3 C4 C5 C6 -0.6(4) . . . . ? 
C4 C5 C6 C1 1.6(4) . . . . ? 
C4 C5 C6 C7 -175.3(2) . . . . ? 
C2 C1 C6 C5 -0.9(4) . . . . ? 
C2 C1 C6 C7 176.0(2) . . . . ? 
C5 C6 C7 C14 -57.7(3) . . . . ? 
C1 C6 C7 C14 125.4(3) . . . . ? 
C5 C6 C7 N8 122.1(2) . . . . ? 
C1 C6 C7 N8 -54.8(3) . . . . ? 
C14 C7 N8 C9 -4.4(4) . . . . ? 
C6 C7 N8 C9 175.7(2) . . . . ? 
C7 N8 C9 C10 4.0(4) . . . . ? 
C7 N8 C9 C15 -175.6(2) . . . . ? 
N8 C9 C10 S11 6.5(3) . . . . ? 
C15 C9 C10 S11 -173.85(17) . . . . ? 
C9 C10 S11 O13 -130.9(2) . . . . ? 
C9 C10 S11 O12 103.2(2) . . . . ? 
C9 C10 S11 C14 -13.1(2) . . . . ? 
N8 C7 C14 S11 -5.7(4) . . . . ? 
C6 C7 C14 S11 174.18(18) . . . . ? 
O13 S11 C14 C7 129.7(2) . . . . ? 
O12 S11 C14 C7 -104.0(2) . . . . ? 
C10 S11 C14 C7 12.6(2) . . . . ? 
C10 C9 C15 C16 34.0(3) . . . . ? 
N8 C9 C15 C16 -146.3(2) . . . . ? 
C10 C9 C15 C20 -145.5(2) . . . . ? 
N8 C9 C15 C20 34.2(3) . . . . ? 
C20 C15 C16 C17 0.5(3) . . . . ? 
C9 C15 C16 C17 -179.0(2) . . . . ? 
C15 C16 C17 C18 0.0(3) . . . . ? 
C15 C16 C17 C21 177.1(2) . . . . ? 
C16 C17 C18 C19 -0.1(3) . . . . ? 
C21 C17 C18 C19 -177.1(2) . . . . ? 
C17 C18 C19 C20 -0.4(4) . . . . ? 
C18 C19 C20 C15 0.9(4) . . . . ? 
C16 C15 C20 C19 -1.0(3) . . . . ? 
C9 C15 C20 C19 178.6(2) . . . . ? 
C18 C17 C21 C28 139.7(3) . . . . ? 
C16 C17 C21 C28 -37.4(3) . . . . ? 
C18 C17 C21 N22 -36.6(3) . . . . ? 
C16 C17 C21 N22 146.4(2) . . . . ? 
C28 C21 N22 C23 -10.7(4) . . . . ? 
C17 C21 N22 C23 165.4(2) . . . . ? 
C21 N22 C23 C24 9.2(4) . . . . ? 
C21 N22 C23 C29 -166.6(2) . . . . ? 
N22 C23 C24 S25 8.6(3) . . . . ? 
C29 C23 C24 S25 -175.76(18) . . . . ? 
C23 C24 S25 O27 98.2(2) . . . . ? 
C23 C24 S25 O26 -135.1(2) . . . . ? 
C23 C24 S25 C28 -19.7(2) . . . . ? 
N22 C21 C28 S25 -5.9(4) . . . . ? 
C17 C21 C28 S25 178.17(18) . . . . ? 
O27 S25 C28 C21 -98.3(2) . . . . ? 
O26 S25 C28 C21 134.2(2) . . . . ? 
C24 S25 C28 C21 18.3(3) . . . . ? 
C24 C23 C29 C34 -142.8(3) . . . . ? 
N22 C23 C29 C34 33.0(3) . . . . ? 
C24 C23 C29 C30 34.8(3) . . . . ? 
N22 C23 C29 C30 -149.3(2) . . . . ? 
C34 C29 C30 C31 1.4(4) . . . . ? 
C23 C29 C30 C31 -176.3(2) . . . . ? 
C29 C30 C31 C32 -1.2(4) . . . . ? 
C30 C31 C32 C33 0.1(4) . . . . ? 
C31 C32 C33 C34 0.7(4) . . . . ? 
C32 C33 C34 C29 -0.4(4) . . . . ? 
C30 C29 C34 C33 -0.6(4) . . . . ? 
C23 C29 C34 C33 177.0(2) . . . . ? 
S52B O51 S52A C54 -50.3(2) . . . . ? 
S52B O51 S52A C53 60.27(16) . . . . ? 
S52A O51 S52B C54 50.2(2) . . . . ? 
S52A O51 S52B C53 -57.55(17) . . . . ? 
O51 S52A C53 S52B -58.65(15) . . . . ? 
C54 S52A C53 S52B 59.0(2) . . . . ? 
O51 S52B C53 S52A 54.32(14) . . . . ? 
C54 S52B C53 S52A -59.9(2) . . . . ? 
O51 S52B C54 S52A -47.81(17) . . . . ? 
C53 S52B C54 S52A 60.18(16) . . . . ? 
O51 S52A C54 S52B 51.04(18) . . . . ? 
C53 S52A C54 S52B -61.73(18) . . . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
N8 H8A O41  0.88 1.93 2.770(3) 159.5 . 
N22 H22A O51  0.88 1.97 2.822(3) 162.3 . 
  
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.660 
_refine_diff_density_min   -0.378 
_refine_diff_density_rms    0.064 
