  
data_mm7raba2 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C16 H11 Cl3 O S3' 
_chemical_formula_weight          421.78 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 '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            Orthorhombic 
_symmetry_space_group_name_H-M    Aba2 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z' 
 'x, y+1/2, z+1/2' 
 '-x, -y+1/2, z+1/2' 
 'x+1/2, -y+1, z+1/2' 
 '-x+1/2, y+1, z+1/2' 
  
_cell_length_a                    24.646(5) 
_cell_length_b                    10.612(2) 
_cell_length_c                    13.602(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3557.6(12) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     213(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        'Thin rod' 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.575 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1712 
_exptl_absorpt_coefficient_mu     0.867 
_exptl_absorpt_correction_type    'SADABS' 
_exptl_absorpt_correction_T_min   0.7513 
_exptl_absorpt_correction_T_max   0.9662 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       213(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12941 
_diffrn_reflns_av_R_equivalents   0.0660 
_diffrn_reflns_av_sigmaI/netI     0.0579 
_diffrn_reflns_limit_h_min        -32 
_diffrn_reflns_limit_h_max        28 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.65 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              4067 
_reflns_number_gt                 2639 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1229P)²+11.3732P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.3(3) 
_refine_ls_number_reflns          4067 
_refine_ls_number_parameters      408 
_refine_ls_number_restraints      747 
_refine_ls_R_factor_all           0.1175 
_refine_ls_R_factor_gt            0.0749 
_refine_ls_wR_factor_ref          0.2329 
_refine_ls_wR_factor_gt           0.2001 
_refine_ls_goodness_of_fit_ref    1.017 
_refine_ls_restrained_S_all       0.950 
_refine_ls_shift/su_max           0.012 
_refine_ls_shift/su_mean          0.001 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cl1 Cl 0.5993(2) 1.0007(7) 0.8131(17) 0.044(3) Uani 0.50 1 d PDU A 1 
S1 S 0.5321(3) 0.8260(6) 0.9322(3) 0.0327(11) Uani 0.50 1 d PDU A 1 
C2 C 0.5529(4) 0.8802(9) 0.8184(9) 0.029(4) Uani 0.50 1 d PDU A 1 
C3 C 0.5286(7) 0.8174(18) 0.7440(7) 0.031(4) Uani 0.50 1 d PDU A 1 
H3A H 0.5350 0.8343 0.6771 0.037 Uiso 0.50 1 calc PR A 1 
C4 C 0.4918(8) 0.7220(19) 0.7783(8) 0.027(4) Uani 0.50 1 d PDU A 1 
C5 C 0.4900(6) 0.7171(14) 0.8779(9) 0.029(4) Uani 0.50 1 d PDU A 1 
Cl2 Cl 0.3202(2) 0.4982(6) 1.0830(5) 0.0586(15) Uani 0.50 1 d PDU A 1 
S2 S 0.38755(19) 0.6658(5) 0.9578(5) 0.0400(10) Uani 0.50 1 d PDU A 1 
C6 C 0.3814(4) 0.5360(9) 1.0330(6) 0.042(4) Uani 0.50 1 d PDU A 1 
C7 C 0.4290(6) 0.4746(14) 1.0447(13) 0.0501(12) Uani 0.50 1 d PDU A 1 
H7A H 0.4330 0.4018 1.0835 0.060 Uiso 0.50 1 calc PR A 1 
C8 C 0.4726(5) 0.5325(16) 0.9917(14) 0.026(3) Uani 0.50 1 d PDU . 1 
C9 C 0.4559(4) 0.6361(13) 0.9420(10) 0.027(3) Uani 0.50 1 d PDU A 1 
Cl3 Cl 0.3145(3) 0.5876(6) 0.5868(6) 0.073(2) Uani 0.50 1 d PDU A 1 
S3 S 0.4221(3) 0.4602(5) 0.6087(5) 0.0349(12) Uani 0.50 1 d PDU A 1 
C10 C 0.3791(3) 0.5848(10) 0.6310(6) 0.041(4) Uani 0.50 1 d PDU A 1 
C11 C 0.4022(6) 0.6763(12) 0.6859(11) 0.030(3) Uani 0.50 1 d PDU A 1 
H11A H 0.3845 0.7508 0.7049 0.036 Uiso 0.50 1 calc PR A 1 
C12 C 0.4570(6) 0.6463(13) 0.7116(13) 0.026(3) Uani 0.50 1 d PDU A 1 
C13 C 0.4729(4) 0.5324(14) 0.6748(11) 0.039(5) Uani 0.50 1 d PDU . 1 
Cl1D Cl 0.6003(4) 0.9971(10) 0.830(2) 0.074(4) Uani 0.50 1 d PDU B 2 
S1D S 0.5353(3) 0.8246(7) 0.7174(4) 0.0420(13) Uani 0.50 1 d PDU B 2 
C2D C 0.5537(4) 0.8782(10) 0.8311(9) 0.041(5) Uani 0.50 1 d PDU B 2 
C3D C 0.5277(8) 0.8164(18) 0.9051(8) 0.040(4) Uani 0.50 1 d PDU B 2 
H3DA H 0.5329 0.8335 0.9723 0.048 Uiso 0.50 1 calc PR B 2 
C4D C 0.4915(9) 0.7218(19) 0.8679(10) 0.036(4) Uani 0.50 1 d PDU B 2 
C5D C 0.4918(6) 0.7166(14) 0.7685(9) 0.027(3) Uani 0.50 1 d PDU B 2 
Cl2D Cl 0.3214(2) 0.5111(9) 0.5633(6) 0.087(2) Uani 0.50 1 d PDU B 2 
S2D S 0.3910(2) 0.6697(6) 0.6890(7) 0.0490(17) Uani 0.50 1 d PDU B 2 
C6D C 0.3828(4) 0.5381(9) 0.6166(6) 0.041(4) Uani 0.50 1 d PDU B 2 
C7D C 0.4288(6) 0.4682(12) 0.6104(12) 0.041(5) Uani 0.50 1 d PDU B 2 
H7DA H 0.4317 0.3932 0.5740 0.050 Uiso 0.50 1 calc PR B 2 
C8D C 0.4726(5) 0.5220(14) 0.6659(14) 0.031(4) Uani 0.50 1 d PDU . 2 
C9D C 0.4572(5) 0.6306(13) 0.7114(10) 0.035(4) Uani 0.50 1 d PDU B 2 
Cl3D Cl 0.3144(3) 0.5783(11) 1.0574(6) 0.109(3) Uani 0.50 1 d PDU B 2 
S3D S 0.4204(3) 0.4601(6) 1.0369(6) 0.0501(12) Uani 0.50 1 d PDU B 2 
C10D C 0.3785(3) 0.5838(11) 1.0097(6) 0.045(3) Uani 0.50 1 d PDU B 2 
C11D C 0.4028(6) 0.6715(13) 0.9524(12) 0.0400(10) Uani 0.50 1 d PDU B 2 
H11B H 0.3859 0.7456 0.9304 0.048 Uiso 0.50 1 calc PR B 2 
C12D C 0.4581(6) 0.6371(15) 0.9294(14) 0.033(4) Uani 0.50 1 d PDU B 2 
C13D C 0.4725(4) 0.5252(14) 0.9705(11) 0.026(3) Uani 0.50 1 d PDU . 2 
O1T O 0.2186(6) 0.3098(18) 0.8137(14) 0.105(5) Uani 0.50 1 d PDU C 3 
C2T C 0.2585(9) 0.348(3) 0.7499(19) 0.129(7) Uani 0.50 1 d PDU C 3 
H2TA H 0.2563 0.4399 0.7414 0.154 Uiso 0.50 1 calc PR C 3 
H2TB H 0.2526 0.3090 0.6856 0.154 Uiso 0.50 1 calc PR C 3 
C3T C 0.3148(7) 0.313(3) 0.7874(16) 0.121(8) Uani 0.50 1 d PDU C 3 
H3TA H 0.3393 0.3862 0.7855 0.146 Uiso 0.50 1 calc PR C 3 
H3TB H 0.3305 0.2448 0.7486 0.146 Uiso 0.50 1 calc PR C 3 
C4T C 0.3038(6) 0.272(3) 0.8934(16) 0.107(7) Uani 0.50 1 d PDU C 3 
H4TA H 0.3160 0.1849 0.9042 0.128 Uiso 0.50 1 calc PR C 3 
H4TB H 0.3220 0.3273 0.9405 0.128 Uiso 0.50 1 calc PR C 3 
C5T C 0.2424(7) 0.282(3) 0.9028(15) 0.099(6) Uani 0.50 1 d PDU C 3 
H5TA H 0.2279 0.2017 0.9274 0.119 Uiso 0.50 1 calc PR C 3 
H5TB H 0.2334 0.3476 0.9506 0.119 Uiso 0.50 1 calc PR C 3 
O1TD O 0.3023(7) 0.3814(18) 0.8491(16) 0.136(7) Uani 0.50 1 d PDU D 4 
C2TD C 0.2947(10) 0.250(2) 0.849(2) 0.119(7) Uani 0.50 1 d PDU D 4 
H2TC H 0.2859 0.2207 0.9154 0.143 Uiso 0.50 1 calc PR D 4 
H2TD H 0.3280 0.2078 0.8274 0.143 Uiso 0.50 1 calc PR D 4 
C3TD C 0.2475(10) 0.220(2) 0.778(2) 0.129(8) Uani 0.50 1 d PDU D 4 
H3TC H 0.2603 0.2099 0.7099 0.154 Uiso 0.50 1 calc PR D 4 
H3TD H 0.2276 0.1444 0.7977 0.154 Uiso 0.50 1 calc PR D 4 
C4TD C 0.2129(8) 0.339(2) 0.789(2) 0.111(8) Uani 0.50 1 d PDU D 4 
H4TC H 0.2065 0.3806 0.7261 0.133 Uiso 0.50 1 calc PR D 4 
H4TD H 0.1780 0.3204 0.8206 0.133 Uiso 0.50 1 calc PR D 4 
C5TD C 0.2487(9) 0.420(2) 0.8562(19) 0.121(7) Uani 0.50 1 d PDU D 4 
H5TC H 0.2457 0.5086 0.8369 0.145 Uiso 0.50 1 calc PR D 4 
H5TD H 0.2363 0.4121 0.9244 0.145 Uiso 0.50 1 calc PR D 4 
  
  
_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 
Cl1 C2 1.718(7) . ? 
S1 C5 1.719(10) . ? 
S1 C2 1.729(10) . ? 
C2 C3 1.351(10) . ? 
C3 C4 1.436(12) . ? 
C4 C5 1.357(8) . ? 
C4 C12 1.485(9) . ? 
C5 C9 1.486(9) . ? 
Cl2 C6 1.705(8) . ? 
S2 C6 1.722(8) . ? 
S2 C9 1.726(10) . ? 
C6 C7 1.350(10) . ? 
C7 C8 1.432(13) . ? 
C8 C9 1.355(9) . ? 
C8 C8 1.52(2) 2_665 ? 
Cl3 C10 1.701(8) . ? 
S3 C13 1.722(10) . ? 
S3 C10 1.722(8) . ? 
C10 C11 1.351(10) . ? 
C11 C12 1.431(13) . ? 
C12 C13 1.365(9) . ? 
C13 C13 1.50(2) 2_665 ? 
Cl1D C2D 1.706(8) . ? 
S1D C2D 1.709(10) . ? 
S1D C5D 1.716(10) . ? 
C2D C3D 1.361(10) . ? 
C3D C4D 1.437(13) . ? 
C4D C5D 1.353(9) . ? 
C4D C12D 1.478(9) . ? 
C5D C9D 1.471(9) . ? 
Cl2D C6D 1.703(8) . ? 
S2D C9D 1.712(10) . ? 
S2D C6D 1.721(9) . ? 
C6D C7D 1.358(10) . ? 
C7D C8D 1.434(13) . ? 
C8D C9D 1.362(9) . ? 
C8D C8D 1.43(2) 2_665 ? 
Cl3D C10D 1.709(8) . ? 
S3D C10D 1.711(9) . ? 
S3D C13D 1.714(10) . ? 
C10D C11D 1.354(10) . ? 
C11D C12D 1.444(13) . ? 
C12D C13D 1.359(9) . ? 
C13D C13D 1.46(2) 2_665 ? 
O1T C2T 1.372(19) . ? 
O1T C5T 1.380(18) . ? 
C2T C3T 1.524(15) . ? 
C3T C4T 1.532(15) . ? 
C4T C5T 1.521(15) . ? 
O1TD C5TD 1.386(19) . ? 
O1TD C2TD 1.405(19) . ? 
C2TD C3TD 1.550(16) . ? 
C3TD C4TD 1.534(16) . ? 
C4TD C5TD 1.527(15) . ? 
  
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 
C5 S1 C2 91.0(4) . . ? 
C3 C2 Cl1 129.2(12) . . ? 
C3 C2 S1 112.0(6) . . ? 
Cl1 C2 S1 118.8(10) . . ? 
C2 C3 C4 112.6(8) . . ? 
C5 C4 C3 111.9(7) . . ? 
C5 C4 C12 124.8(13) . . ? 
C3 C4 C12 123.1(12) . . ? 
C4 C5 C9 128.8(11) . . ? 
C4 C5 S1 112.5(6) . . ? 
C9 C5 S1 118.6(9) . . ? 
C6 S2 C9 90.7(4) . . ? 
C7 C6 Cl2 127.4(10) . . ? 
C7 C6 S2 112.4(7) . . ? 
Cl2 C6 S2 120.2(7) . . ? 
C6 C7 C8 112.6(8) . . ? 
C9 C8 C7 111.8(8) . . ? 
C9 C8 C8 129.7(15) . 2_665 ? 
C7 C8 C8 118.3(14) . 2_665 ? 
C8 C9 C5 126.2(13) . . ? 
C8 C9 S2 112.5(7) . . ? 
C5 C9 S2 121.3(11) . . ? 
C13 S3 C10 90.8(4) . . ? 
C11 C10 Cl3 125.3(9) . . ? 
C11 C10 S3 112.9(7) . . ? 
Cl3 C10 S3 121.8(7) . . ? 
C10 C11 C12 111.9(8) . . ? 
C13 C12 C11 112.2(7) . . ? 
C13 C12 C4 122.5(15) . . ? 
C11 C12 C4 125.0(14) . . ? 
C12 C13 C13 131.3(14) . 2_665 ? 
C12 C13 S3 112.2(7) . . ? 
C13 C13 S3 116.3(12) 2_665 . ? 
C2D S1D C5D 91.2(4) . . ? 
C3D C2D Cl1D 132.6(14) . . ? 
C3D C2D S1D 112.6(7) . . ? 
Cl1D C2D S1D 114.8(13) . . ? 
C2D C3D C4D 111.6(8) . . ? 
C5D C4D C3D 112.1(8) . . ? 
C5D C4D C12D 123.0(15) . . ? 
C3D C4D C12D 124.9(13) . . ? 
C4D C5D C9D 123.3(12) . . ? 
C4D C5D S1D 112.4(7) . . ? 
C9D C5D S1D 124.2(10) . . ? 
C9D S2D C6D 90.9(4) . . ? 
C7D C6D Cl2D 128.7(10) . . ? 
C7D C6D S2D 112.4(7) . . ? 
Cl2D C6D S2D 118.9(8) . . ? 
C6D C7D C8D 112.2(8) . . ? 
C9D C8D C8D 122.6(16) . 2_665 ? 
C9D C8D C7D 111.6(8) . . ? 
C8D C8D C7D 125.4(13) 2_665 . ? 
C8D C9D C5D 127.2(14) . . ? 
C8D C9D S2D 112.9(7) . . ? 
C5D C9D S2D 119.8(12) . . ? 
C10D S3D C13D 91.6(5) . . ? 
C11D C10D Cl3D 130.6(10) . . ? 
C11D C10D S3D 112.6(7) . . ? 
Cl3D C10D S3D 116.7(8) . . ? 
C10D C11D C12D 111.6(8) . . ? 
C13D C12D C11D 112.2(8) . . ? 
C13D C12D C4D 128.2(16) . . ? 
C11D C12D C4D 119.6(14) . . ? 
C12D C13D C13D 124.3(15) . 2_665 ? 
C12D C13D S3D 111.9(7) . . ? 
C13D C13D S3D 123.2(12) 2_665 . ? 
C2T O1T C5T 108.3(14) . . ? 
O1T C2T C3T 111.6(11) . . ? 
C2T C3T C4T 103.0(8) . . ? 
C5T C4T C3T 103.5(8) . . ? 
O1T C5T C4T 111.4(10) . . ? 
C5TD O1TD C2TD 99.6(17) . . ? 
O1TD C2TD C3TD 107.7(12) . . ? 
C4TD C3TD C2TD 100.5(9) . . ? 
C5TD C4TD C3TD 101.8(9) . . ? 
O1TD C5TD C4TD 110.1(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 
C5 S1 C2 C3 0.0(2) . . . . ? 
C5 S1 C2 Cl1 179.97(13) . . . . ? 
Cl1 C2 C3 C4 179.97(19) . . . . ? 
S1 C2 C3 C4 0.0(3) . . . . ? 
C2 C3 C4 C5 0.1(4) . . . . ? 
C2 C3 C4 C12 175(2) . . . . ? 
C3 C4 C5 C9 177.3(13) . . . . ? 
C12 C4 C5 C9 2.2(15) . . . . ? 
C3 C4 C5 S1 -0.1(4) . . . . ? 
C12 C4 C5 S1 -175(2) . . . . ? 
C2 S1 C5 C4 0.1(3) . . . . ? 
C2 S1 C5 C9 -177.6(12) . . . . ? 
C9 S2 C6 C7 0.0(2) . . . . ? 
C9 S2 C6 Cl2 179.96(13) . . . . ? 
Cl2 C6 C7 C8 180.0(2) . . . . ? 
S2 C6 C7 C8 -0.1(3) . . . . ? 
C6 C7 C8 C9 0.1(5) . . . . ? 
C6 C7 C8 C8 -175.2(13) . . . 2_665 ? 
C7 C8 C9 C5 -178.6(11) . . . . ? 
C8 C8 C9 C5 -3.9(15) 2_665 . . . ? 
C7 C8 C9 S2 -0.1(4) . . . . ? 
C8 C8 C9 S2 174.6(16) 2_665 . . . ? 
C4 C5 C9 C8 103.7(9) . . . . ? 
S1 C5 C9 C8 -79.0(12) . . . . ? 
C4 C5 C9 S2 -74.7(12) . . . . ? 
S1 C5 C9 S2 102.7(12) . . . . ? 
C6 S2 C9 C8 0.1(3) . . . . ? 
C6 S2 C9 C5 178.6(10) . . . . ? 
C13 S3 C10 C11 0.0(2) . . . . ? 
C13 S3 C10 Cl3 179.98(13) . . . . ? 
Cl3 C10 C11 C12 -179.9(2) . . . . ? 
S3 C10 C11 C12 0.1(3) . . . . ? 
C10 C11 C12 C13 -0.1(5) . . . . ? 
C10 C11 C12 C4 -174.4(16) . . . . ? 
C5 C4 C12 C13 -92.9(16) . . . . ? 
C3 C4 C12 C13 92.5(14) . . . . ? 
C5 C4 C12 C11 80.8(17) . . . . ? 
C3 C4 C12 C11 -93.8(13) . . . . ? 
C11 C12 C13 C13 173.9(8) . . . 2_665 ? 
C4 C12 C13 C13 -11.7(15) . . . 2_665 ? 
C11 C12 C13 S3 0.1(4) . . . . ? 
C4 C12 C13 S3 174.6(16) . . . . ? 
C10 S3 C13 C12 0.0(3) . . . . ? 
C10 S3 C13 C13 -174.8(8) . . . 2_665 ? 
C5D S1D C2D C3D 0.0(2) . . . . ? 
C5D S1D C2D Cl1D 179.96(12) . . . . ? 
Cl1D C2D C3D C4D 179.97(18) . . . . ? 
S1D C2D C3D C4D 0.0(3) . . . . ? 
C2D C3D C4D C5D 0.1(4) . . . . ? 
C2D C3D C4D C12D 179(2) . . . . ? 
C3D C4D C5D C9D -178.1(13) . . . . ? 
C12D C4D C5D C9D 3.0(15) . . . . ? 
C3D C4D C5D S1D -0.1(4) . . . . ? 
C12D C4D C5D S1D -179.0(19) . . . . ? 
C2D S1D C5D C4D 0.1(3) . . . . ? 
C2D S1D C5D C9D 178.1(13) . . . . ? 
C9D S2D C6D C7D 0.0(2) . . . . ? 
C9D S2D C6D Cl2D -179.96(13) . . . . ? 
Cl2D C6D C7D C8D 179.96(19) . . . . ? 
S2D C6D C7D C8D 0.0(3) . . . . ? 
C6D C7D C8D C9D 0.0(5) . . . . ? 
C6D C7D C8D C8D -173.2(14) . . . 2_665 ? 
C8D C8D C9D C5D -1.8(13) 2_665 . . . ? 
C7D C8D C9D C5D -175.2(12) . . . . ? 
C8D C8D C9D S2D 173.4(12) 2_665 . . . ? 
C7D C8D C9D S2D 0.0(4) . . . . ? 
C4D C5D C9D C8D -103.8(9) . . . . ? 
S1D C5D C9D C8D 78.4(15) . . . . ? 
C4D C5D C9D S2D 81.2(11) . . . . ? 
S1D C5D C9D S2D -96.5(14) . . . . ? 
C6D S2D C9D C8D 0.0(3) . . . . ? 
C6D S2D C9D C5D 175.6(11) . . . . ? 
C13D S3D C10D C11D 0.0(2) . . . . ? 
C13D S3D C10D Cl3D -179.97(12) . . . . ? 
Cl3D C10D C11D C12D 179.96(18) . . . . ? 
S3D C10D C11D C12D 0.0(3) . . . . ? 
C10D C11D C12D C13D 0.0(4) . . . . ? 
C10D C11D C12D C4D -179.6(17) . . . . ? 
C5D C4D C12D C13D 93.2(17) . . . . ? 
C3D C4D C12D C13D -85.4(18) . . . . ? 
C5D C4D C12D C11D -87.2(15) . . . . ? 
C3D C4D C12D C11D 94.1(13) . . . . ? 
C11D C12D C13D C13D -171.7(9) . . . 2_665 ? 
C4D C12D C13D C13D 7.8(17) . . . 2_665 ? 
C11D C12D C13D S3D 0.0(4) . . . . ? 
C4D C12D C13D S3D 179.6(19) . . . . ? 
C10D S3D C13D C12D 0.0(3) . . . . ? 
C10D S3D C13D C13D 171.8(10) . . . 2_665 ? 
C5T O1T C2T C3T 16(4) . . . . ? 
O1T C2T C3T C4T -11(4) . . . . ? 
C2T C3T C4T C5T 2(3) . . . . ? 
C2T O1T C5T C4T -14(4) . . . . ? 
C3T C4T C5T O1T 7(4) . . . . ? 
C5TD O1TD C2TD C3TD 45(3) . . . . ? 
O1TD C2TD C3TD C4TD -31(3) . . . . ? 
C2TD C3TD C4TD C5TD 5(3) . . . . ? 
C2TD O1TD C5TD C4TD -42(3) . . . . ? 
C3TD C4TD C5TD O1TD 22(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.787 
_refine_diff_density_min   -0.342 
_refine_diff_density_rms    0.097 
  
  
