data_x11069 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C29 H15 Cl3 O2 S2' 
_chemical_formula_weight          565.88 
  
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' 
 '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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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                    8.3486(7) 
_cell_length_b                    13.2981(11) 
_cell_length_c                    21.5227(17) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.245(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2379.5(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     9498 
_cell_measurement_theta_min       2.44 
_cell_measurement_theta_max       30.49 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.580 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1152 
_exptl_absorpt_coefficient_mu     0.589 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8666 
_exptl_absorpt_correction_T_max   0.9434 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 2009)' 
  
_exptl_special_details 
; 
 Bruker X8 Kappa DUO four-circle diffractometer, Bruker APEX2 CCD. 
 The instrument was purchased with the help of funding from the 
 National Science Foundation (NSF) under Grant Number 
 CHE-0946721. 
; 
  
_diffrn_ambient_temperature       100(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'ImuS micro-focus sealed tube' 
_diffrn_radiation_monochromator   'Incoatech ImuS multilayer optics' 
_diffrn_measurement_device_type   'Bruker Smart APEX2 CCD' 
_diffrn_measurement_method        '\f and \w scans' 
_diffrn_detector_area_resol_mean  8.3 
_diffrn_reflns_number             60894 
_diffrn_reflns_av_R_equivalents   0.0289 
_diffrn_reflns_av_sigmaI/netI     0.0153 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -30 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          1.80 
_diffrn_reflns_theta_max          30.32 
_reflns_number_total              7141 
_reflns_number_gt                 6444 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'APEX2 v2010.7.0 (Bruker-AXS, 2010)' 
_computing_cell_refinement        'SAINT 7.46A (Bruker-AXS, 2010)' 
_computing_data_reduction         'SAINT 7.46A (Bruker-AXS, 2010)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+1.8389P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          7141 
_refine_ls_number_parameters      325 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0335 
_refine_ls_R_factor_gt            0.0297 
_refine_ls_wR_factor_ref          0.0781 
_refine_ls_wR_factor_gt           0.0754 
_refine_ls_goodness_of_fit_ref    1.030 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.002 
_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 0.47796(13) 0.23048(8) 0.43221(5) 0.01073(19) Uani 1 1 d . . . 
C2 C 0.57665(13) 0.28651(9) 0.38679(5) 0.01126(19) Uani 1 1 d . . . 
C3 C 0.63447(14) 0.38380(9) 0.39371(6) 0.0151(2) Uani 1 1 d . . . 
H3 H 0.6077 0.4244 0.4276 0.018 Uiso 1 1 calc R . . 
C4 C 0.73309(15) 0.42127(9) 0.34988(6) 0.0184(2) Uani 1 1 d . . . 
H4 H 0.7731 0.4881 0.3539 0.022 Uiso 1 1 calc R . . 
C5 C 0.77308(15) 0.36167(10) 0.30059(6) 0.0173(2) Uani 1 1 d . . . 
H5 H 0.8410 0.3879 0.2714 0.021 Uiso 1 1 calc R . . 
C6 C 0.71418(14) 0.26327(9) 0.29355(5) 0.0140(2) Uani 1 1 d . . . 
H6 H 0.7413 0.2225 0.2598 0.017 Uiso 1 1 calc R . . 
C7 C 0.61587(13) 0.22657(9) 0.33670(5) 0.01151(19) Uani 1 1 d . . . 
C8 C 0.55155(13) 0.11892(8) 0.33975(5) 0.01112(19) Uani 1 1 d . . . 
C9 C 0.37062(13) 0.12785(9) 0.34405(5) 0.0118(2) Uani 1 1 d . . . 
C10 C 0.25200(14) 0.07895(9) 0.30628(6) 0.0150(2) Uani 1 1 d . . . 
H10 H 0.2789 0.0379 0.2727 0.018 Uiso 1 1 calc R . . 
C11 C 0.09124(14) 0.09138(10) 0.31877(6) 0.0177(2) Uani 1 1 d . . . 
H11 H 0.0085 0.0573 0.2939 0.021 Uiso 1 1 calc R . . 
C12 C 0.05198(14) 0.15299(10) 0.36713(6) 0.0175(2) Uani 1 1 d . . . 
H12 H -0.0576 0.1612 0.3747 0.021 Uiso 1 1 calc R . . 
C13 C 0.17207(14) 0.20325(9) 0.40488(6) 0.0147(2) Uani 1 1 d . . . 
H13 H 0.1451 0.2463 0.4376 0.018 Uiso 1 1 calc R . . 
C14 C 0.33091(13) 0.18878(8) 0.39340(5) 0.01160(19) Uani 1 1 d . . . 
O1 O 0.43380(10) 0.29377(6) 0.48147(4) 0.01410(16) Uani 1 1 d . . . 
C15 C 0.48355(13) 0.26651(9) 0.54169(5) 0.0122(2) Uani 1 1 d . . . 
C16 C 0.43788(14) 0.32506(9) 0.59235(6) 0.0158(2) Uani 1 1 d . . . 
H16 H 0.3720 0.3833 0.5880 0.019 Uiso 1 1 calc R . . 
C17 C 0.50105(15) 0.28669(10) 0.64823(6) 0.0182(2) Uani 1 1 d . . . 
H17 H 0.4844 0.3155 0.6875 0.022 Uiso 1 1 calc R . . 
S1 S 0.61433(4) 0.18010(2) 0.639499(13) 0.01552(6) Uani 1 1 d . . . 
C18 C 0.58002(13) 0.18552(9) 0.55927(5) 0.0123(2) Uani 1 1 d . . . 
C19 C 0.63733(13) 0.11709(8) 0.51367(5) 0.01135(19) Uani 1 1 d . . . 
C20 C 0.74027(14) 0.03391(9) 0.52399(5) 0.0135(2) Uani 1 1 d . . . 
H20 H 0.7809 0.0170 0.5653 0.016 Uiso 1 1 calc R . . 
C21 C 0.78336(14) -0.02399(9) 0.47408(6) 0.0139(2) Uani 1 1 d . . . 
H21 H 0.8538 -0.0796 0.4819 0.017 Uiso 1 1 calc R . . 
C22 C 0.72416(13) -0.00132(8) 0.41263(5) 0.01165(19) Uani 1 1 d . . . 
C23 C 0.75622(13) -0.05234(9) 0.35554(5) 0.0129(2) Uani 1 1 d . . . 
S2 S 0.87422(4) -0.15711(2) 0.347796(15) 0.01743(7) Uani 1 1 d . . . 
C24 C 0.82570(16) -0.16052(10) 0.26833(6) 0.0200(2) Uani 1 1 d . . . 
H24 H 0.8652 -0.2098 0.2417 0.024 Uiso 1 1 calc R . . 
C25 C 0.72394(15) -0.08440(9) 0.24786(6) 0.0172(2) Uani 1 1 d . . . 
H25 H 0.6838 -0.0744 0.2056 0.021 Uiso 1 1 calc R . . 
C26 C 0.68632(14) -0.02231(9) 0.29820(5) 0.0131(2) Uani 1 1 d . . . 
O2 O 0.58634(11) 0.05933(7) 0.28743(4) 0.01498(16) Uani 1 1 d . . . 
C27 C 0.62121(13) 0.08091(8) 0.40323(5) 0.01092(19) Uani 1 1 d . . . 
C28 C 0.58082(13) 0.13937(8) 0.45236(5) 0.01098(19) Uani 1 1 d . . . 
C1S C 0.84599(15) 0.10526(10) 0.08748(6) 0.0180(2) Uani 1 1 d . . . 
H1S H 0.7615 0.1587 0.0837 0.022 Uiso 1 1 calc R . . 
Cl1S Cl 0.93567(4) 0.10486(2) 0.165002(15) 0.02155(7) Uani 1 1 d . . . 
Cl2S Cl 0.75342(4) -0.01124(3) 0.068249(17) 0.02600(8) Uani 1 1 d . . . 
Cl3S Cl 0.99005(5) 0.13342(3) 0.035254(18) 0.03522(10) Uani 1 1 d . . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
C1 0.0120(4) 0.0107(5) 0.0095(4) -0.0006(4) 0.0011(4) 0.0014(4) 
C2 0.0100(4) 0.0120(5) 0.0117(5) 0.0020(4) -0.0001(4) 0.0004(4) 
C3 0.0156(5) 0.0122(5) 0.0174(5) -0.0003(4) 0.0013(4) -0.0001(4) 
C4 0.0177(5) 0.0132(5) 0.0245(6) 0.0023(4) 0.0037(4) -0.0024(4) 
C5 0.0156(5) 0.0171(5) 0.0197(6) 0.0059(4) 0.0045(4) 0.0000(4) 
C6 0.0130(5) 0.0162(5) 0.0130(5) 0.0028(4) 0.0015(4) 0.0024(4) 
C7 0.0108(4) 0.0119(5) 0.0115(5) 0.0017(4) -0.0006(4) 0.0008(4) 
C8 0.0130(5) 0.0112(5) 0.0091(4) -0.0008(4) 0.0012(4) 0.0014(4) 
C9 0.0119(5) 0.0113(5) 0.0120(5) 0.0027(4) -0.0002(4) -0.0001(4) 
C10 0.0175(5) 0.0139(5) 0.0131(5) 0.0018(4) -0.0021(4) -0.0024(4) 
C11 0.0149(5) 0.0194(6) 0.0177(5) 0.0059(4) -0.0043(4) -0.0049(4) 
C12 0.0110(5) 0.0207(6) 0.0205(6) 0.0079(5) -0.0006(4) -0.0006(4) 
C13 0.0129(5) 0.0148(5) 0.0164(5) 0.0045(4) 0.0021(4) 0.0020(4) 
C14 0.0119(5) 0.0107(5) 0.0120(5) 0.0020(4) -0.0001(4) 0.0002(4) 
O1 0.0186(4) 0.0131(4) 0.0106(4) -0.0013(3) 0.0015(3) 0.0044(3) 
C15 0.0130(5) 0.0128(5) 0.0110(5) -0.0008(4) 0.0020(4) -0.0024(4) 
C16 0.0164(5) 0.0165(5) 0.0150(5) -0.0037(4) 0.0035(4) -0.0004(4) 
C17 0.0197(5) 0.0223(6) 0.0131(5) -0.0041(4) 0.0040(4) -0.0014(4) 
S1 0.01868(13) 0.01816(14) 0.00958(12) -0.00001(10) 0.00051(9) -0.00197(10) 
C18 0.0142(5) 0.0133(5) 0.0094(5) -0.0003(4) 0.0008(4) -0.0023(4) 
C19 0.0117(4) 0.0112(5) 0.0110(5) 0.0007(4) 0.0006(4) -0.0014(4) 
C20 0.0146(5) 0.0132(5) 0.0124(5) 0.0024(4) -0.0009(4) 0.0001(4) 
C21 0.0133(5) 0.0122(5) 0.0158(5) 0.0024(4) 0.0002(4) 0.0019(4) 
C22 0.0112(4) 0.0098(5) 0.0142(5) 0.0006(4) 0.0021(4) -0.0003(4) 
C23 0.0129(5) 0.0101(5) 0.0161(5) -0.0004(4) 0.0039(4) 0.0008(4) 
S2 0.01851(14) 0.01247(13) 0.02198(15) -0.00071(11) 0.00548(11) 0.00394(10) 
C24 0.0238(6) 0.0153(5) 0.0219(6) -0.0043(5) 0.0084(5) 0.0005(4) 
C25 0.0209(5) 0.0153(5) 0.0160(5) -0.0033(4) 0.0062(4) -0.0018(4) 
C26 0.0138(5) 0.0111(5) 0.0150(5) -0.0012(4) 0.0042(4) -0.0007(4) 
O2 0.0205(4) 0.0143(4) 0.0100(4) -0.0020(3) 0.0009(3) 0.0044(3) 
C27 0.0114(4) 0.0110(5) 0.0103(5) 0.0010(4) 0.0008(3) 0.0000(4) 
C28 0.0106(4) 0.0104(5) 0.0118(5) 0.0009(4) 0.0004(4) 0.0003(4) 
C1S 0.0178(5) 0.0170(6) 0.0194(6) 0.0000(4) 0.0033(4) -0.0003(4) 
Cl1S 0.02342(14) 0.02136(15) 0.01960(14) 0.00159(11) 0.00055(11) 0.00238(11) 
Cl2S 0.02647(16) 0.02124(15) 0.03113(17) -0.00532(13) 0.00721(13) -0.00727(12) 
Cl3S 0.0415(2) 0.0407(2) 0.02563(17) -0.00403(15) 0.01485(15) -0.01837(17) 
  
_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 O1 1.4281(13) . ? 
C1 C14 1.5248(15) . ? 
C1 C28 1.5249(15) . ? 
C1 C2 1.5287(15) . ? 
C2 C3 1.3841(16) . ? 
C2 C7 1.4033(16) . ? 
C3 C4 1.3994(17) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.3891(18) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.4012(17) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.3834(15) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.5325(16) . ? 
C8 O2 1.4284(13) . ? 
C8 C27 1.5217(15) . ? 
C8 C9 1.5264(15) . ? 
C9 C10 1.3846(16) . ? 
C9 C14 1.3996(16) . ? 
C10 C11 1.4025(17) . ? 
C10 H10 0.9500 . ? 
C11 C12 1.3873(19) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.4012(17) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.3844(15) . ? 
C13 H13 0.9500 . ? 
O1 C15 1.3730(14) . ? 
C15 C18 1.3770(16) . ? 
C15 C16 1.4200(16) . ? 
C16 C17 1.3673(17) . ? 
C16 H16 0.9500 . ? 
C17 S1 1.7238(14) . ? 
C17 H17 0.9500 . ? 
S1 C18 1.7258(11) . ? 
C18 C19 1.4513(16) . ? 
C19 C28 1.3920(15) . ? 
C19 C20 1.4059(16) . ? 
C20 C21 1.3953(16) . ? 
C20 H20 0.9500 . ? 
C21 C22 1.4019(16) . ? 
C21 H21 0.9500 . ? 
C22 C27 1.3941(15) . ? 
C22 C23 1.4497(16) . ? 
C23 C26 1.3753(16) . ? 
C23 S2 1.7231(12) . ? 
S2 C24 1.7217(14) . ? 
C24 C25 1.3683(18) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.4200(16) . ? 
C25 H25 0.9500 . ? 
C26 O2 1.3761(14) . ? 
C27 C28 1.3788(15) . ? 
C1S Cl3S 1.7600(13) . ? 
C1S Cl2S 1.7636(13) . ? 
C1S Cl1S 1.7652(13) . ? 
C1S H1S 1.0000 . ? 
  
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 
O1 C1 C14 111.80(9) . . ? 
O1 C1 C28 115.72(9) . . ? 
C14 C1 C28 105.73(9) . . ? 
O1 C1 C2 112.23(9) . . ? 
C14 C1 C2 106.32(9) . . ? 
C28 C1 C2 104.28(9) . . ? 
C3 C2 C7 120.67(10) . . ? 
C3 C2 C1 126.14(10) . . ? 
C7 C2 C1 113.06(10) . . ? 
C2 C3 C4 118.76(11) . . ? 
C2 C3 H3 120.6 . . ? 
C4 C3 H3 120.6 . . ? 
C5 C4 C3 120.60(11) . . ? 
C5 C4 H4 119.7 . . ? 
C3 C4 H4 119.7 . . ? 
C4 C5 C6 120.59(11) . . ? 
C4 C5 H5 119.7 . . ? 
C6 C5 H5 119.7 . . ? 
C7 C6 C5 118.73(11) . . ? 
C7 C6 H6 120.6 . . ? 
C5 C6 H6 120.6 . . ? 
C6 C7 C2 120.65(11) . . ? 
C6 C7 C8 126.15(10) . . ? 
C2 C7 C8 112.99(10) . . ? 
O2 C8 C27 115.79(9) . . ? 
O2 C8 C9 111.39(9) . . ? 
C27 C8 C9 105.69(9) . . ? 
O2 C8 C7 112.79(9) . . ? 
C27 C8 C7 104.01(9) . . ? 
C9 C8 C7 106.41(9) . . ? 
C10 C9 C14 120.74(11) . . ? 
C10 C9 C8 125.91(11) . . ? 
C14 C9 C8 113.29(10) . . ? 
C9 C10 C11 118.54(11) . . ? 
C9 C10 H10 120.7 . . ? 
C11 C10 H10 120.7 . . ? 
C12 C11 C10 120.61(11) . . ? 
C12 C11 H11 119.7 . . ? 
C10 C11 H11 119.7 . . ? 
C11 C12 C13 120.75(11) . . ? 
C11 C12 H12 119.6 . . ? 
C13 C12 H12 119.6 . . ? 
C14 C13 C12 118.46(11) . . ? 
C14 C13 H13 120.8 . . ? 
C12 C13 H13 120.8 . . ? 
C13 C14 C9 120.87(11) . . ? 
C13 C14 C1 126.02(10) . . ? 
C9 C14 C1 113.05(9) . . ? 
C15 O1 C1 117.96(9) . . ? 
O1 C15 C18 125.79(10) . . ? 
O1 C15 C16 120.05(10) . . ? 
C18 C15 C16 114.15(10) . . ? 
C17 C16 C15 111.21(11) . . ? 
C17 C16 H16 124.4 . . ? 
C15 C16 H16 124.4 . . ? 
C16 C17 S1 112.48(9) . . ? 
C16 C17 H17 123.8 . . ? 
S1 C17 H17 123.8 . . ? 
C17 S1 C18 91.85(6) . . ? 
C15 C18 C19 121.68(10) . . ? 
C15 C18 S1 110.31(8) . . ? 
C19 C18 S1 128.00(9) . . ? 
C28 C19 C20 117.81(10) . . ? 
C28 C19 C18 113.80(10) . . ? 
C20 C19 C18 128.39(10) . . ? 
C21 C20 C19 120.62(10) . . ? 
C21 C20 H20 119.7 . . ? 
C19 C20 H20 119.7 . . ? 
C20 C21 C22 120.95(10) . . ? 
C20 C21 H21 119.5 . . ? 
C22 C21 H21 119.5 . . ? 
C27 C22 C21 117.71(10) . . ? 
C27 C22 C23 113.79(10) . . ? 
C21 C22 C23 128.50(10) . . ? 
C26 C23 C22 121.91(10) . . ? 
C26 C23 S2 110.33(9) . . ? 
C22 C23 S2 127.72(9) . . ? 
C24 S2 C23 91.87(6) . . ? 
C25 C24 S2 112.53(10) . . ? 
C25 C24 H24 123.7 . . ? 
S2 C24 H24 123.7 . . ? 
C24 C25 C26 111.01(11) . . ? 
C24 C25 H25 124.5 . . ? 
C26 C25 H25 124.5 . . ? 
C23 C26 O2 125.55(10) . . ? 
C23 C26 C25 114.24(11) . . ? 
O2 C26 C25 120.21(11) . . ? 
C26 O2 C8 117.95(9) . . ? 
C28 C27 C22 121.45(10) . . ? 
C28 C27 C8 113.65(10) . . ? 
C22 C27 C8 124.80(10) . . ? 
C27 C28 C19 121.43(10) . . ? 
C27 C28 C1 113.63(9) . . ? 
C19 C28 C1 124.88(10) . . ? 
Cl3S C1S Cl2S 110.33(7) . . ? 
Cl3S C1S Cl1S 110.41(7) . . ? 
Cl2S C1S Cl1S 110.99(7) . . ? 
Cl3S C1S H1S 108.3 . . ? 
Cl2S C1S H1S 108.3 . . ? 
Cl1S C1S H1S 108.3 . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              30.32 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.930 
_refine_diff_density_min   -1.021 
_refine_diff_density_rms    0.060